Title t= 0.00000 step= 0 187924 1LEU N 1 7.047 5.419 13.067 0.0075 -0.0153 0.1272 1LEU HT1 2 7.127 5.355 13.052 -0.1155 -0.4908 1.3192 1LEU HT2 3 7.009 5.377 13.155 0.3918 -1.7594 -0.5012 1LEU HT3 4 7.078 5.516 13.085 -0.5697 0.1171 0.4549 1LEU CA 5 6.948 5.413 12.960 -0.9533 0.9289 0.1210 1LEU HA 6 6.959 5.315 12.917 -0.0633 0.9211 0.3439 1LEU CB 7 6.809 5.430 13.029 0.2043 -0.0932 0.6754 1LEU HB1 8 6.806 5.534 13.068 -1.4387 1.4428 -3.0745 1LEU HB2 9 6.808 5.359 13.115 3.1659 -1.4381 -0.2724 1LEU CG 10 6.687 5.417 12.942 -0.0082 0.4619 0.1218 1LEU HG 11 6.696 5.508 12.879 0.3099 0.6076 0.3695 1LEU CD1 12 6.685 5.286 12.864 0.4460 0.6929 -0.1298 1LEU HD11 13 6.591 5.287 12.804 0.0312 0.6867 0.5056 1LEU HD12 14 6.773 5.263 12.801 2.6543 1.9873 2.2845 1LEU HD13 15 6.676 5.204 12.938 -1.6509 0.8283 -0.1668 1LEU CD2 16 6.560 5.429 13.034 -0.0069 1.1814 0.1366 1LEU HD21 17 6.571 5.521 13.096 -1.0589 1.1732 0.3434 1LEU HD22 18 6.467 5.432 12.974 0.2396 -0.0571 -0.3230 1LEU HD23 19 6.554 5.339 13.098 -0.5688 2.5843 2.1560 1LEU C 20 6.965 5.501 12.842 -0.0401 -0.5173 -0.1219 1LEU O 21 6.961 5.624 12.852 0.0258 -0.2956 0.7168 2GLN N 22 7.002 5.456 12.722 0.3537 -0.4322 -0.2231 2GLN HN 23 7.006 5.358 12.704 0.7348 -1.1866 3.2309 2GLN CA 24 7.041 5.542 12.612 0.2937 0.8665 -0.6854 2GLN HA 25 7.060 5.640 12.653 1.2289 -0.1707 1.5513 2GLN CB 26 7.163 5.496 12.526 0.3866 -0.2500 0.4891 2GLN HB1 27 7.149 5.406 12.463 -0.1479 1.6142 -2.2341 2GLN HB2 28 7.182 5.577 12.452 1.5890 0.1930 1.2576 2GLN CG 29 7.286 5.467 12.611 0.3961 -0.4720 0.3087 2GLN HG1 30 7.344 5.561 12.622 0.4730 -0.6005 1.0676 2GLN HG2 31 7.264 5.441 12.717 -0.1289 -0.7277 0.1401 2GLN CD 32 7.388 5.373 12.549 -0.0221 -0.0082 -0.5662 2GLN OE1 33 7.504 5.404 12.517 0.5289 -0.3190 -0.1592 2GLN NE2 34 7.354 5.244 12.536 -0.2196 -0.6937 -0.4453 2GLN HE21 35 7.283 5.205 12.595 0.1004 2.4219 2.2861 2GLN HE22 36 7.429 5.183 12.509 0.7608 0.3611 -0.1771 2GLN C 37 6.925 5.544 12.524 0.0117 0.2006 -0.8668 2GLN O 38 6.868 5.439 12.494 0.3273 -0.2449 -0.1650 3CYS N 39 6.885 5.666 12.473 0.0388 0.3478 0.3665 3CYS HN 40 6.936 5.750 12.493 2.0962 -0.3285 -1.6280 3CYS CA 41 6.763 5.684 12.397 0.0245 -0.5086 -0.2528 3CYS HA 42 6.753 5.601 12.328 -0.1143 -0.5453 -0.1902 3CYS CB 43 6.636 5.684 12.487 0.5113 -0.5234 0.0881 3CYS HB1 44 6.674 5.733 12.579 -0.6169 0.3255 0.1231 3CYS HB2 45 6.557 5.751 12.448 1.6363 0.7201 -0.1282 3CYS SG 46 6.571 5.508 12.515 0.2621 -0.2908 -0.5294 3CYS C 47 6.779 5.809 12.313 1.0373 -0.3694 -0.1603 3CYS O 48 6.863 5.896 12.340 -0.0455 0.5054 0.6143 4TYR N 49 6.694 5.832 12.210 -0.3674 -0.4224 0.2743 4TYR HN 50 6.616 5.772 12.196 -2.1185 1.7430 0.1983 4TYR CA 51 6.709 5.947 12.117 0.0903 0.0795 0.1009 4TYR HA 52 6.814 5.970 12.110 -0.1639 1.0352 -0.6964 4TYR CB 53 6.636 5.924 11.981 -0.2575 -0.1923 -0.1220 4TYR HB1 54 6.526 5.916 11.985 -0.4417 1.0924 -1.6058 4TYR HB2 55 6.657 6.005 11.907 -2.9799 0.8319 0.1276 4TYR CG 56 6.678 5.794 11.925 -0.2258 -0.0945 -0.0615 4TYR CD1 57 6.589 5.685 11.911 0.0888 -0.2569 -0.2173 4TYR HD1 58 6.489 5.700 11.951 0.7549 1.1513 1.0291 4TYR CE1 59 6.623 5.572 11.845 0.2954 0.1149 0.2477 4TYR HE1 60 6.550 5.492 11.842 -0.4461 0.7947 -1.8890 4TYR CZ 61 6.755 5.563 11.784 -0.3065 -0.2945 0.3613 4TYR OH 62 6.781 5.455 11.700 -0.2432 -0.1936 0.6554 4TYR HH 63 6.875 5.446 11.683 -0.5538 0.1266 -1.5579 4TYR CD2 64 6.813 5.780 11.879 0.5874 0.6119 -0.1068 4TYR HD2 65 6.889 5.854 11.896 0.2165 0.6555 1.4772 4TYR CE2 66 6.850 5.670 11.804 0.4110 0.1527 1.0873 4TYR HE2 67 6.941 5.670 11.747 -1.2347 -0.4496 -1.7488 4TYR C 68 6.639 6.072 12.175 0.3349 -0.2724 -1.0944 4TYR O 69 6.522 6.066 12.216 0.1644 0.2976 -0.7749 5ASN N 70 6.721 6.181 12.189 0.3666 0.7731 -0.2428 5ASN HN 71 6.811 6.183 12.148 1.1230 0.2791 1.3064 5ASN CA 72 6.668 6.293 12.271 0.6833 1.0215 0.1812 5ASN HA 73 6.562 6.279 12.283 1.2154 -4.3343 1.2034 5ASN CB 74 6.723 6.304 12.406 0.3768 0.3966 -0.4318 5ASN HB1 75 6.714 6.202 12.451 -0.4219 1.4655 1.9996 5ASN HB2 76 6.828 6.341 12.415 0.8389 -1.2102 1.3661 5ASN CG 77 6.645 6.399 12.497 0.6456 0.6990 0.5565 5ASN OD1 78 6.547 6.462 12.464 0.0530 -0.4089 -0.2542 5ASN ND2 79 6.690 6.408 12.627 0.0590 0.3311 0.5288 5ASN HD21 80 6.770 6.356 12.658 -0.0968 -0.9781 -1.1279 5ASN HD22 81 6.634 6.458 12.693 0.5344 0.9929 0.4363 5ASN C 82 6.688 6.420 12.187 0.1079 0.3480 0.1224 5ASN O 83 6.801 6.444 12.144 -0.2275 0.2645 -0.2374 6CYS N 84 6.587 6.505 12.168 0.8878 0.0113 -0.1544 6CYS HN 85 6.512 6.502 12.234 0.9247 2.4058 0.0823 6CYS CA 86 6.580 6.616 12.077 -0.7244 0.0180 0.1234 6CYS HA 87 6.676 6.665 12.070 -1.5241 1.4594 -1.2749 6CYS CB 88 6.544 6.574 11.932 -0.2806 0.0955 0.2985 6CYS HB1 89 6.452 6.511 11.930 0.3083 -0.8352 1.1616 6CYS HB2 90 6.526 6.662 11.866 1.5515 -0.5899 -1.2083 6CYS SG 91 6.671 6.479 11.841 0.1687 -0.4802 0.0544 6CYS C 92 6.500 6.725 12.130 0.0475 -0.5238 0.2300 6CYS O 93 6.378 6.712 12.130 -0.1904 0.2120 -0.1281 7PRO N 94 6.549 6.838 12.174 -0.3197 0.5190 0.0399 7PRO CD 95 6.691 6.868 12.213 0.0715 0.7801 -0.9228 7PRO HD1 96 6.727 6.780 12.272 -1.3976 -0.6427 -2.0475 7PRO HD2 97 6.747 6.877 12.118 1.2521 -1.3768 -0.4949 7PRO CA 98 6.465 6.939 12.239 0.2836 -0.6394 -0.0158 7PRO HA 99 6.420 6.892 12.325 -0.0258 -0.8395 -0.2852 7PRO CB 100 6.558 7.054 12.261 -0.0346 0.2812 -0.2930 7PRO HB1 101 6.524 7.123 12.341 -1.6180 -0.7509 -0.0307 7PRO HB2 102 6.583 7.116 12.172 1.0688 2.1109 1.2330 7PRO CG 103 6.687 6.987 12.305 -0.3163 -0.1357 0.1106 7PRO HG1 104 6.653 6.958 12.407 -2.3150 1.9114 0.1188 7PRO HG2 105 6.783 7.042 12.310 -0.6744 0.4152 3.1183 7PRO C 106 6.358 7.004 12.140 -0.2211 0.2863 -0.1345 7PRO O 107 6.251 7.045 12.182 0.3892 0.5451 0.3054 8ASN N 108 6.391 7.005 12.015 -0.5386 -0.2315 0.0540 8ASN HN 109 6.477 6.963 11.987 -1.3195 -1.9059 0.0707 8ASN CA 110 6.311 7.047 11.898 0.3465 0.7830 0.1224 8ASN HA 111 6.242 7.125 11.929 0.5754 0.2406 2.1225 8ASN CB 112 6.394 7.094 11.772 0.2891 -0.4867 -0.1084 8ASN HB1 113 6.478 7.023 11.756 0.9771 0.2034 0.3687 8ASN HB2 114 6.324 7.111 11.687 0.6941 0.7353 -0.2233 8ASN CG 115 6.464 7.227 11.804 -0.0073 -0.3665 -0.2877 8ASN OD1 116 6.433 7.298 11.900 -0.4627 -0.7447 0.6380 8ASN ND2 117 6.576 7.255 11.728 -0.1084 0.2791 -0.8704 8ASN HD21 118 6.604 7.182 11.666 -1.6530 -1.2855 0.1856 8ASN HD22 119 6.644 7.321 11.761 -0.8824 0.0470 1.3504 8ASN C 120 6.226 6.927 11.853 0.4372 0.0779 0.5564 8ASN O 121 6.282 6.818 11.848 -0.3548 0.1561 -0.3866 9PRO N 122 6.100 6.951 11.807 0.0031 0.2830 0.1000 9PRO CD 123 6.019 7.073 11.820 0.0684 0.0828 0.2363 9PRO HD1 124 6.019 7.090 11.929 -3.4200 -2.2832 0.8042 9PRO HD2 125 6.057 7.156 11.758 0.3488 -0.1668 0.0697 9PRO CA 126 6.019 6.837 11.755 -0.4020 0.4398 -0.1049 9PRO HA 127 6.032 6.748 11.816 2.0223 1.6067 1.2339 9PRO CB 128 5.879 6.887 11.775 -0.1644 0.4442 0.6501 9PRO HB1 129 5.862 6.865 11.882 2.0816 0.4536 1.0642 9PRO HB2 130 5.799 6.852 11.707 0.0256 1.7952 -0.3170 9PRO CG 131 5.881 7.044 11.763 -0.5379 0.4006 1.1709 9PRO HG1 132 5.798 7.103 11.808 1.7167 2.1686 3.2907 9PRO HG2 133 5.877 7.060 11.653 0.2741 1.1460 1.2368 9PRO C 134 6.059 6.790 11.614 -0.2819 0.7346 -0.1268 9PRO O 135 6.092 6.876 11.534 0.5455 0.2148 0.9036 10THR N 136 6.054 6.660 11.596 -0.0849 -0.0524 0.0430 10THR HN 137 6.017 6.597 11.664 -0.9489 -0.4773 -0.7862 10THR CA 138 6.116 6.592 11.476 0.5293 -0.1927 0.1932 10THR HA 139 6.054 6.619 11.392 0.9165 1.0804 0.2885 10THR CB 140 6.258 6.631 11.449 -0.1787 0.3949 -0.4609 10THR HB 141 6.264 6.742 11.436 1.0596 0.2904 -0.8626 10THR OG1 142 6.314 6.564 11.330 0.4448 -0.0470 0.1190 10THR HG1 143 6.249 6.571 11.259 2.0966 -1.0740 -1.5716 10THR CG2 144 6.355 6.591 11.567 -0.4194 0.6493 0.2077 10THR HG21 145 6.308 6.623 11.662 2.2199 3.3483 0.7480 10THR HG22 146 6.368 6.481 11.569 -0.7564 0.4882 -2.5661 10THR HG23 147 6.455 6.635 11.545 0.3368 -0.8813 0.4361 10THR C 148 6.109 6.439 11.488 0.0483 -0.2810 -0.2902 10THR O 149 6.143 6.374 11.585 0.0810 0.0378 -0.3624 11ALA N 150 6.056 6.380 11.379 0.1203 -0.2756 -0.2473 11ALA HN 151 6.040 6.432 11.295 -0.0326 1.9353 1.0884 11ALA CA 152 6.058 6.237 11.365 -0.0189 -0.1005 -0.1663 11ALA HA 153 6.027 6.187 11.456 0.4400 0.0592 0.0813 11ALA CB 154 5.957 6.198 11.256 -1.0167 0.1431 -0.3714 11ALA HB1 155 5.986 6.237 11.156 -0.1614 -0.3872 -0.3493 11ALA HB2 156 5.958 6.087 11.255 -1.3292 0.1448 -0.9822 11ALA HB3 157 5.852 6.232 11.268 -2.2356 -1.9688 -3.5653 11ALA C 158 6.184 6.176 11.319 0.0626 -0.3285 0.2980 11ALA O 159 6.198 6.057 11.339 0.1324 -0.7783 -0.2442 12ASP N 160 6.287 6.256 11.281 0.2670 0.9433 -0.1659 12ASP HN 161 6.263 6.353 11.273 0.3947 0.8576 -2.1150 12ASP CA 162 6.424 6.211 11.249 -0.0334 0.1194 -0.0929 12ASP HA 163 6.414 6.104 11.243 1.9730 -0.0569 -1.5842 12ASP CB 164 6.470 6.264 11.110 0.2519 -0.2501 0.2690 12ASP HB1 165 6.471 6.375 11.125 -2.0479 -0.3590 1.7097 12ASP HB2 166 6.570 6.234 11.073 -1.0949 -2.8866 -1.4667 12ASP CG 167 6.378 6.234 10.996 -0.3942 -0.4469 -0.9544 12ASP OD1 168 6.385 6.307 10.897 -0.1371 -0.5434 0.5148 12ASP OD2 169 6.328 6.117 10.990 -0.5283 0.4961 0.6123 12ASP C 170 6.524 6.234 11.358 0.9571 -0.0815 0.8077 12ASP O 171 6.644 6.239 11.332 -0.3341 -0.8889 -1.0722 13CYS N 172 6.482 6.237 11.482 -0.2108 -0.8645 -0.5267 13CYS HN 173 6.385 6.250 11.496 -0.2737 1.7329 -2.6304 13CYS CA 174 6.573 6.234 11.601 -0.4857 -0.4677 0.5404 13CYS HA 175 6.648 6.312 11.596 0.3834 -1.3483 -1.1210 13CYS CB 176 6.504 6.244 11.739 0.0181 -0.2224 -0.4647 13CYS HB1 177 6.426 6.323 11.738 2.2425 2.1214 -0.1091 13CYS HB2 178 6.450 6.149 11.760 -0.1628 -0.3227 -1.3221 13CYS SG 179 6.618 6.289 11.883 0.6284 -0.0859 -0.4610 13CYS C 180 6.661 6.102 11.608 0.2047 0.8437 -0.3826 13CYS O 181 6.617 5.998 11.665 0.7063 0.1627 -0.3293 14LYS N 182 6.787 6.112 11.560 0.1898 0.0840 -0.3019 14LYS HN 183 6.823 6.197 11.524 1.8999 0.1585 1.4185 14LYS CA 184 6.886 6.007 11.556 0.1120 0.4442 -0.7094 14LYS HA 185 6.846 5.911 11.585 -0.2859 0.0806 -2.3557 14LYS CB 186 6.955 6.001 11.423 -0.5014 -0.0705 -0.4154 14LYS HB1 187 7.016 6.092 11.407 -0.2059 0.0254 1.0830 14LYS HB2 188 7.016 5.908 11.421 -0.2728 0.0838 -0.5718 14LYS CG 189 6.864 5.987 11.298 0.1412 0.3938 -0.3153 14LYS HG1 190 6.923 5.969 11.205 0.4067 -0.3298 -0.0118 14LYS HG2 191 6.797 6.075 11.288 -0.3568 0.7546 4.1119 14LYS CD 192 6.765 5.867 11.324 0.0903 0.2914 -0.0604 14LYS HD1 193 6.715 5.874 11.423 -0.3040 1.8310 -0.3466 14LYS HD2 194 6.827 5.775 11.315 -0.3841 -0.0163 -0.1939 14LYS CE 195 6.656 5.863 11.224 0.5784 0.0998 0.3192 14LYS HE1 196 6.694 5.823 11.127 0.3734 1.5911 -0.4125 14LYS HE2 197 6.616 5.965 11.202 0.3079 -0.3830 -1.6778 14LYS NZ 198 6.543 5.775 11.269 0.0300 0.3164 0.0164 14LYS HZ1 199 6.583 5.678 11.271 0.1352 0.2951 3.7565 14LYS HZ2 200 6.506 5.807 11.361 -0.5269 0.1039 -0.1294 14LYS HZ3 201 6.463 5.778 11.203 1.7351 0.8768 -2.1396 14LYS C 202 6.989 6.031 11.664 0.5484 0.3715 -0.1774 14LYS O 203 7.071 5.942 11.690 -0.1032 0.4288 -0.0683 15THR N 204 6.976 6.147 11.732 -1.1172 0.6304 0.2638 15THR HN 205 6.895 6.204 11.722 -1.0073 0.6131 -0.7889 15THR CA 206 7.078 6.182 11.834 0.2723 0.0002 -0.2704 15THR HA 207 7.171 6.146 11.792 1.1450 1.0229 0.7077 15THR CB 208 7.093 6.328 11.870 -0.2227 0.9716 0.1401 15THR HB 209 7.003 6.374 11.917 0.9923 3.2978 0.3445 15THR OG1 210 7.117 6.401 11.748 0.8187 0.0754 0.6170 15THR HG1 211 7.190 6.356 11.704 -0.8064 -0.3053 -1.9553 15THR CG2 212 7.206 6.363 11.972 -0.3560 0.6316 -0.0794 15THR HG21 213 7.311 6.377 11.939 0.2653 1.0615 1.9767 15THR HG22 214 7.183 6.463 12.016 0.7970 1.1501 -0.6047 15THR HG23 215 7.204 6.308 12.068 2.1902 0.2676 -0.1693 15THR C 216 7.048 6.107 11.963 0.1014 0.2606 0.1037 15THR O 217 6.977 6.145 12.058 0.2346 -0.2713 0.0470 16ALA N 218 7.105 5.983 11.982 0.2924 -0.6739 -0.3778 16ALA HN 219 7.166 5.932 11.922 -0.3226 -1.8747 -0.0104 16ALA CA 220 7.094 5.913 12.105 -0.5984 0.0635 0.1195 16ALA HA 221 7.000 5.930 12.155 -0.9509 -0.4008 -0.3829 16ALA CB 222 7.116 5.763 12.085 -0.4557 -0.2772 -0.6226 16ALA HB1 223 7.058 5.734 11.995 0.0794 -1.0962 -0.7118 16ALA HB2 224 7.220 5.728 12.073 -0.7956 -1.8728 0.6940 16ALA HB3 225 7.071 5.705 12.168 0.0697 -2.6158 -1.8988 16ALA C 226 7.198 5.957 12.213 0.2133 0.1320 0.1336 16ALA O 227 7.314 5.983 12.179 0.5228 -0.0689 -0.4333 17VAL N 228 7.152 5.959 12.338 -0.4798 -0.1245 -0.3303 17VAL HN 229 7.054 5.938 12.347 -0.2929 -0.5100 0.8805 17VAL CA 230 7.220 6.005 12.459 -0.8995 -0.8322 0.5077 17VAL HA 231 7.322 5.972 12.455 -0.8196 -0.5999 0.6262 17VAL CB 232 7.206 6.156 12.491 -0.5241 0.8641 -0.3597 17VAL HB 233 7.250 6.167 12.592 1.9617 0.3755 -1.3067 17VAL CG1 234 7.295 6.248 12.398 -0.6277 0.0198 0.2438 17VAL HG11 235 7.400 6.214 12.394 -0.2063 1.1687 0.9651 17VAL HG12 236 7.266 6.241 12.291 1.5732 -1.8204 -0.3032 17VAL HG13 237 7.298 6.355 12.427 0.7310 0.4161 -1.2441 17VAL CG2 238 7.053 6.188 12.498 -0.8440 -0.5045 -0.5111 17VAL HG21 239 7.025 6.194 12.391 0.9352 0.9908 -0.9415 17VAL HG22 240 6.990 6.120 12.560 0.2757 -1.5657 -0.5088 17VAL HG23 241 7.043 6.291 12.539 -2.3415 0.1962 -2.4558 17VAL C 242 7.161 5.929 12.576 -0.8507 -0.1211 -0.8075 17VAL O 243 7.057 5.864 12.571 0.2916 -0.3228 0.3882 18ASN N 244 7.242 5.919 12.682 0.2399 -0.4658 0.3676 18ASN HN 245 7.330 5.966 12.680 -1.8230 4.1230 -2.8751 18ASN CA 246 7.183 5.873 12.807 0.7033 -0.2795 0.3904 18ASN HA 247 7.138 5.776 12.788 1.7639 -0.8802 0.8669 18ASN CB 248 7.288 5.837 12.919 -0.2786 -0.2146 -0.2796 18ASN HB1 249 7.352 5.926 12.934 -2.0741 0.7299 2.4494 18ASN HB2 250 7.242 5.807 13.015 -1.9054 0.2916 -0.8604 18ASN CG 251 7.380 5.723 12.879 -0.0370 0.8253 -0.3240 18ASN OD1 252 7.341 5.608 12.884 -0.0722 -0.2441 -0.0262 18ASN ND2 253 7.498 5.759 12.840 0.1889 -0.7193 0.0955 18ASN HD22 254 7.525 5.855 12.841 0.2549 -0.7330 -0.3767 18ASN C 255 7.067 5.956 12.868 0.4018 0.5708 -0.6358 18ASN O 256 7.070 6.077 12.864 -1.5021 -0.5516 -0.3064 19CYS N 257 6.968 5.894 12.937 -0.3539 0.0947 -0.5004 19CYS HN 258 6.939 5.799 12.925 -3.2317 0.8323 -0.0978 19CYS CA 259 6.873 5.969 13.022 -0.4059 -0.4240 -0.6160 19CYS HA 260 6.826 6.048 12.966 -1.4389 -0.4271 0.2107 19CYS CB 261 6.772 5.864 13.077 -0.2450 0.3221 -0.1808 19CYS HB1 262 6.825 5.792 13.143 2.5040 3.2640 1.1145 19CYS HB2 263 6.701 5.911 13.149 0.5757 1.3524 -0.0188 19CYS SG 264 6.679 5.792 12.934 -0.2597 0.1007 -0.2449 19CYS C 265 6.934 6.032 13.152 -0.1654 -0.4497 0.6816 19CYS O 266 6.988 5.960 13.234 0.2219 -0.0675 0.5345 20SER N 267 6.927 6.170 13.169 0.0585 0.0231 0.0394 20SER HN 268 6.888 6.233 13.102 0.6852 0.8845 0.4656 20SER CA 269 6.977 6.240 13.284 -0.1236 0.0746 0.3889 20SER HA 270 7.080 6.208 13.297 0.1021 0.8883 0.6890 20SER CB 271 6.990 6.393 13.259 0.7876 0.2776 0.1576 20SER HB1 272 7.033 6.416 13.159 -0.4647 0.1674 -0.4254 20SER HB2 273 6.886 6.433 13.257 0.0098 -1.6383 -0.9888 20SER OG 274 7.064 6.463 13.358 -0.4148 0.5660 0.1091 20SER HG1 275 7.157 6.442 13.362 -0.2077 1.5457 0.9476 20SER C 276 6.901 6.215 13.407 0.4190 0.8204 0.4911 20SER O 277 6.787 6.171 13.404 0.0140 0.9385 0.0427 21SER N 278 6.963 6.244 13.522 -0.4498 -0.1244 -0.0473 21SER HN 279 7.053 6.286 13.524 -1.0021 1.1304 -0.4131 21SER CA 280 6.903 6.223 0.013 0.5175 0.6069 -0.3062 21SER HA 281 6.926 6.120 0.035 -2.9262 -0.3124 -0.4265 21SER CB 282 6.980 6.303 0.119 -0.2455 1.0322 0.1140 21SER HB1 283 6.977 6.411 0.091 -0.3069 0.9412 -0.2392 21SER HB2 284 6.941 6.281 0.221 0.5325 1.6153 0.5503 21SER OG 285 7.114 6.266 0.112 -0.6592 0.6258 0.2723 21SER HG1 286 7.122 6.207 0.188 -1.3650 1.2698 0.8562 21SER C 287 6.755 6.236 0.043 -0.1591 0.0290 0.8064 21SER O 288 6.687 6.327 13.624 0.3133 0.4593 0.3059 22ASP N 289 6.700 6.133 0.108 0.8161 -0.0877 -0.6635 22ASP HN 290 6.758 6.062 0.147 -1.7245 -1.5124 0.7933 22ASP CA 291 6.559 6.133 0.145 -1.0631 0.5510 0.2617 22ASP HA 292 6.549 6.063 0.227 -0.9990 2.1382 1.6931 22ASP CB 293 6.502 6.268 0.208 -0.0833 0.2167 -0.2753 22ASP HB1 294 6.502 6.350 0.133 -1.4011 -0.4576 -1.0650 22ASP HB2 295 6.398 6.244 0.239 0.3016 -0.8487 0.2591 22ASP CG 296 6.574 6.303 0.334 -0.5991 -0.1198 0.2851 22ASP OD1 297 6.685 6.259 0.373 0.0145 0.6739 -0.5594 22ASP OD2 298 6.518 6.397 0.395 -0.1624 0.0119 0.3207 22ASP C 299 6.470 6.087 0.025 0.3042 0.3308 -0.2795 22ASP O 300 6.347 6.075 0.045 -0.2224 0.1137 0.0336 23PHE N 301 6.532 6.057 13.545 -0.0388 0.6830 -0.4466 23PHE HN 302 6.624 6.091 13.525 -0.4854 2.1105 -0.1696 23PHE CA 303 6.455 6.001 13.432 -0.3938 -0.4154 0.1078 23PHE HA 304 6.348 6.003 13.447 -0.3772 -2.5217 0.8582 23PHE CB 305 6.491 6.083 13.302 0.0262 0.1671 0.2468 23PHE HB1 306 6.599 6.093 13.277 -0.0899 -1.0585 -0.8100 23PHE HB2 307 6.437 6.040 13.216 0.2294 -0.2944 0.3493 23PHE CG 308 6.446 6.227 13.292 0.3266 -0.1131 0.2983 23PHE CD1 309 6.345 6.292 13.371 -0.4433 -0.2709 0.1759 23PHE HD1 310 6.301 6.241 13.456 1.9154 -1.9483 0.4747 23PHE CE1 311 6.320 6.430 13.371 0.1501 -0.0816 -0.3051 23PHE HE1 312 6.252 6.470 13.445 -0.8173 -1.6581 -0.2948 23PHE CZ 313 6.406 6.508 13.297 0.2202 -0.4665 0.1734 23PHE HZ 314 6.396 6.615 13.289 -0.4125 -0.5320 0.0962 23PHE CD2 315 6.501 6.310 13.196 0.5111 -0.1425 0.0941 23PHE HD2 316 6.575 6.264 13.131 -2.1041 -2.9101 -1.1523 23PHE CE2 317 6.489 6.451 13.207 -0.5636 -0.1133 0.6650 23PHE HE2 318 6.557 6.514 13.151 -0.3273 -0.7696 0.1968 23PHE C 319 6.478 5.857 13.407 0.4174 1.0381 -0.3030 23PHE O 320 6.587 5.820 13.356 0.2898 0.1091 -0.4706 24ASP N 321 6.383 5.767 13.445 -0.1632 -0.3156 -0.3099 24ASP HN 322 6.305 5.798 13.499 -1.2874 0.0896 -2.0629 24ASP CA 323 6.396 5.622 13.430 0.3955 -0.5612 -0.0362 24ASP HA 324 6.498 5.588 13.423 1.3173 2.1090 -1.4011 24ASP CB 325 6.329 5.574 13.562 0.2513 -0.6590 -0.3577 24ASP HB1 326 6.242 5.638 13.587 0.2423 0.0329 -2.0756 24ASP HB2 327 6.286 5.472 13.568 -0.1571 -0.4311 0.9943 24ASP CG 328 6.429 5.583 0.042 0.2326 -0.0117 0.9724 24ASP OD1 329 6.551 5.610 0.016 -0.1724 0.2411 0.4137 24ASP OD2 330 6.388 5.559 0.157 0.1857 -0.3490 -0.1668 24ASP C 331 6.315 5.570 13.307 -1.0501 0.2829 0.1119 24ASP O 332 6.313 5.446 13.283 0.0915 0.1433 -0.2746 25ALA N 333 6.259 5.648 13.214 0.3189 -0.1634 0.1213 25ALA HN 334 6.252 5.747 13.224 2.1248 0.0828 -0.7799 25ALA CA 335 6.188 5.587 13.103 0.5229 0.5271 0.0551 25ALA HA 336 6.223 5.486 13.086 -1.3792 -0.0150 -0.9444 25ALA CB 337 6.043 5.585 13.149 0.5279 0.4045 -0.4812 25ALA HB1 338 6.052 5.551 13.254 1.7264 0.2433 -0.6242 25ALA HB2 339 5.988 5.682 13.156 -2.3572 -1.0985 -0.7329 25ALA HB3 340 5.972 5.523 13.090 -1.6870 2.3904 -0.0918 25ALA C 341 6.210 5.665 12.982 -0.7448 0.4440 -1.0078 25ALA O 342 6.233 5.782 12.988 0.3076 0.1884 0.1427 26CYS N 343 6.217 5.605 12.864 -0.6977 0.6861 0.0400 26CYS HN 344 6.217 5.506 12.866 1.3375 0.6641 1.4250 26CYS CA 345 6.232 5.668 12.736 0.1487 -0.4768 -0.0252 26CYS HA 346 6.277 5.765 12.750 -0.2998 0.1787 -2.5816 26CYS CB 347 6.317 5.597 12.627 -0.1101 0.1345 0.2902 26CYS HB1 348 6.246 5.517 12.598 0.9446 -0.2800 -1.2149 26CYS HB2 349 6.330 5.659 12.536 -0.3734 1.2615 0.9915 26CYS SG 350 6.472 5.525 12.690 0.4491 -0.1641 -0.3104 26CYS C 351 6.093 5.702 12.699 0.1170 0.1563 1.1631 26CYS O 352 6.001 5.620 12.723 0.1381 -0.7531 -0.0232 27LEU N 353 6.073 5.821 12.640 -0.2425 -0.5660 0.2019 27LEU HN 354 6.144 5.888 12.622 -0.1152 -0.2879 1.6163 27LEU CA 355 5.939 5.853 12.592 -0.0203 -0.0514 -0.4046 27LEU HA 356 5.868 5.774 12.613 -1.0524 0.8789 -0.3280 27LEU CB 357 5.895 5.973 12.662 0.5489 0.0847 -0.4415 27LEU HB1 358 5.961 6.062 12.657 0.3448 0.5091 2.5235 27LEU HB2 359 5.895 5.956 12.772 2.5447 1.2553 -0.2265 27LEU CG 360 5.754 6.025 12.631 0.1549 0.3040 -0.5304 27LEU HG 361 5.748 6.041 12.521 -0.4354 -1.0767 -0.7289 27LEU CD1 362 5.629 5.936 12.672 -0.0924 -0.7462 -0.1146 27LEU HD11 363 5.648 5.842 12.617 0.8493 -0.7508 0.2033 27LEU HD12 364 5.616 5.927 12.782 -1.3317 1.9548 0.0588 27LEU HD13 365 5.525 5.961 12.642 -0.0860 -2.5362 -1.8709 27LEU CD2 366 5.728 6.161 12.692 -0.1801 0.5522 0.2669 27LEU HD21 367 5.626 6.188 12.658 -0.3395 0.5104 0.7056 27LEU HD22 368 5.721 6.147 12.802 -0.0028 -1.7691 0.0209 27LEU HD23 369 5.801 6.235 12.652 1.4468 -2.0011 -1.7444 27LEU C 370 5.952 5.880 12.440 0.2049 0.2645 0.1810 27LEU O 371 6.044 5.941 12.387 0.3550 0.1722 -0.0071 28ILE N 372 5.856 5.826 12.360 -0.0633 -0.0284 -0.5059 28ILE HN 373 5.792 5.758 12.397 -0.5665 -0.1207 -1.5188 28ILE CA 374 5.834 5.871 12.225 0.7298 0.7381 -0.1403 28ILE HA 375 5.878 5.968 12.204 0.5766 0.9654 0.5541 28ILE CB 376 5.875 5.778 12.117 -0.1460 0.2381 -0.0774 28ILE HB 377 5.985 5.761 12.120 -0.3363 -1.1809 -0.2689 28ILE CG2 378 5.810 5.636 12.146 -0.0607 -0.2731 0.1645 28ILE HG21 379 5.852 5.565 12.071 -1.6042 0.5564 -1.5870 28ILE HG22 380 5.837 5.591 12.244 -2.8526 -4.0457 -0.5414 28ILE HG23 381 5.699 5.641 12.137 -0.0012 1.2144 0.0824 28ILE CG1 382 5.838 5.829 11.971 0.1402 -0.0064 -0.1317 28ILE HG11 383 5.820 5.938 11.978 0.1526 0.0269 -0.5650 28ILE HG12 384 5.738 5.787 11.949 0.1952 0.3424 -1.1260 28ILE CD 385 5.929 5.780 11.861 0.0791 -0.1130 0.6363 28ILE HD1 386 5.867 5.788 11.769 -0.8366 0.5653 1.2958 28ILE HD2 387 6.023 5.839 11.861 -0.2261 0.5556 -2.3960 28ILE HD3 388 5.957 5.674 11.878 -2.3469 -0.6610 1.6140 28ILE C 389 5.682 5.905 12.221 0.4825 0.4234 -0.0134 28ILE O 390 5.603 5.831 12.279 -0.2167 -0.7169 0.0648 29THR N 391 5.639 6.020 12.173 0.2466 -0.8038 0.3238 29THR HN 392 5.700 6.087 12.132 0.4822 0.8161 3.0341 29THR CA 393 5.501 6.068 12.185 -0.1377 -0.3597 0.0702 29THR HA 394 5.438 5.982 12.201 -1.1537 -0.1724 -2.4844 29THR CB 395 5.480 6.172 12.291 -0.6358 -0.5178 -0.2378 29THR HB 396 5.531 6.270 12.277 -2.3437 0.7213 1.5877 29THR OG1 397 5.516 6.123 12.415 -0.5806 -0.1425 0.1413 29THR HG1 398 5.570 6.046 12.397 -0.0147 -0.2972 2.2432 29THR CG2 399 5.332 6.211 12.305 -0.4224 -0.0746 0.0523 29THR HG21 400 5.304 6.265 12.397 -1.5999 -1.4516 0.5487 29THR HG22 401 5.306 6.275 12.218 0.7272 2.3139 1.3910 29THR HG23 402 5.262 6.125 12.303 0.9335 -1.2260 -1.8057 29THR C 403 5.473 6.124 12.050 -0.3273 0.2111 0.8666 29THR O 404 5.560 6.168 11.972 -0.3881 -0.3368 -0.2137 30LYS N 405 5.346 6.126 12.001 -0.3635 0.0521 -0.1153 30LYS HN 406 5.278 6.092 12.066 0.1074 0.2745 0.5010 30LYS CA 407 5.310 6.187 11.876 0.4526 0.3601 -0.3936 30LYS HA 408 5.388 6.256 11.846 -0.0567 1.7309 1.3289 30LYS CB 409 5.281 6.090 11.755 1.0808 0.4743 0.0171 30LYS HB1 410 5.182 6.043 11.767 0.4373 1.4055 -1.3543 30LYS HB2 411 5.279 6.151 11.662 0.3533 0.6441 0.1427 30LYS CG 412 5.388 5.981 11.737 0.0866 -0.2915 0.3448 30LYS HG1 413 5.374 5.901 11.813 2.1356 -0.7027 0.3449 30LYS HG2 414 5.486 6.030 11.755 -0.6645 0.5338 2.6048 30LYS CD 415 5.384 5.920 11.601 0.2936 0.4094 -0.0696 30LYS HD1 416 5.455 5.834 11.604 -2.3459 -1.9114 -0.0086 30LYS HD2 417 5.414 6.005 11.536 -2.0292 2.4128 1.2917 30LYS CE 418 5.248 5.862 11.555 -0.7083 0.3401 0.3149 30LYS HE1 419 5.165 5.937 11.554 0.3896 1.5704 -0.7027 30LYS HE2 420 5.220 5.779 11.623 -2.2018 0.6382 0.1043 30LYS NZ 421 5.259 5.808 11.423 -0.0897 0.6215 -0.1195 30LYS HZ1 422 5.348 5.756 11.408 0.6641 1.7280 0.4281 30LYS HZ2 423 5.184 5.736 11.409 1.6698 -1.4679 0.6526 30LYS HZ3 424 5.267 5.882 11.350 -1.0684 -0.4683 -1.3809 30LYS C 425 5.182 6.256 11.911 0.2346 -0.1106 0.8020 30LYS O 426 5.101 6.201 11.984 -0.2014 0.2600 -1.0131 31ALA N 427 5.169 6.386 11.867 -0.2194 0.1086 -0.0514 31ALA HN 428 5.247 6.432 11.824 0.3218 -0.5777 0.1782 31ALA CA 429 5.058 6.478 11.885 0.1400 0.8741 -0.2475 31ALA HA 430 4.976 6.416 11.919 0.3408 0.6123 -0.2315 31ALA CB 431 5.090 6.577 11.996 -0.4863 0.1981 -0.6665 31ALA HB1 432 4.997 6.632 12.022 -2.0623 -3.3857 2.2741 31ALA HB2 433 5.142 6.538 12.086 0.1256 -1.2206 -1.5784 31ALA HB3 434 5.167 6.648 11.960 1.0644 -1.2789 -0.4113 31ALA C 435 5.036 6.535 11.747 0.0446 -0.6046 0.4508 31ALA O 436 5.113 6.611 11.692 0.0352 -0.0490 -0.3046 32GLY N 437 4.925 6.491 11.677 0.4062 -0.4424 -0.4015 32GLY HN 438 4.857 6.429 11.717 3.6580 -2.6627 2.3394 32GLY CA 439 4.894 6.538 11.539 -0.6848 -0.0654 -0.3069 32GLY HA1 440 4.887 6.645 11.542 1.1844 0.0731 0.3719 32GLY HA2 441 4.798 6.496 11.511 -1.5943 0.3082 2.0553 32GLY C 442 5.000 6.488 11.439 0.2376 -0.0071 -0.1378 32GLY O 443 5.005 6.370 11.410 -0.3219 -0.5394 0.0486 33LEU N 444 5.079 6.572 11.377 0.1970 -0.0697 -0.9326 33LEU HN 445 5.069 6.671 11.385 -0.9905 -0.1067 -1.6383 33LEU CA 446 5.200 6.535 11.305 0.8294 -0.5635 -0.0973 33LEU HA 447 5.194 6.433 11.269 -1.8515 -0.3664 -0.4006 33LEU CB 448 5.214 6.639 11.184 -0.0941 0.0632 0.1349 33LEU HB1 449 5.294 6.588 11.126 -0.6382 -0.8561 0.1752 33LEU HB2 450 5.264 6.733 11.214 0.0390 0.1474 -0.3463 33LEU CG 451 5.091 6.662 11.091 -0.6776 0.1149 0.4522 33LEU HG 452 5.020 6.718 11.157 0.6028 0.0207 1.9709 33LEU CD1 453 5.138 6.730 10.963 0.1915 0.1789 0.7285 33LEU HD11 454 5.178 6.831 10.986 -1.0646 1.5073 -2.4060 33LEU HD12 455 5.218 6.666 10.919 -0.4378 -0.8712 1.0608 33LEU HD13 456 5.047 6.735 10.900 0.5453 -0.9225 0.0863 33LEU CD2 457 5.012 6.530 11.064 0.4554 0.2950 0.5582 33LEU HD21 458 4.956 6.492 11.152 -0.5893 -0.9637 -0.6220 33LEU HD22 459 4.946 6.553 10.977 -2.0531 0.3574 2.3597 33LEU HD23 460 5.081 6.451 11.028 -0.3527 -1.0929 1.9469 33LEU C 461 5.324 6.554 11.386 -0.6546 -0.1757 0.6282 33LEU O 462 5.438 6.514 11.340 0.1674 -0.0736 -0.3074 34GLN N 463 5.322 6.617 11.505 -0.2485 0.2806 0.1594 34GLN HN 464 5.239 6.644 11.553 -0.3244 0.2625 0.0390 34GLN CA 465 5.448 6.643 11.575 -0.1780 -0.7559 -0.8445 34GLN HA 466 5.523 6.660 11.499 -0.1144 -0.6960 -0.7693 34GLN CB 467 5.437 6.776 11.663 -0.2064 0.2882 -0.3559 34GLN HB1 468 5.368 6.766 11.750 2.1043 -1.4957 1.3795 34GLN HB2 469 5.538 6.793 11.706 -0.1690 1.0987 -0.7454 34GLN CG 470 5.393 6.887 11.572 0.3210 -0.4524 -0.1854 34GLN HG1 471 5.290 6.861 11.540 -0.2296 -1.8699 2.4729 34GLN HG2 472 5.409 6.980 11.632 2.9780 0.4745 -2.1458 34GLN CD 473 5.482 6.917 11.457 -0.3985 -0.2120 0.0970 34GLN OE1 474 5.603 6.909 11.477 -0.5052 0.1356 0.2273 34GLN NE2 475 5.431 6.947 11.341 -0.1855 0.9871 0.1289 34GLN HE21 476 5.343 6.994 11.332 0.3001 1.5297 -3.0849 34GLN HE22 477 5.478 6.930 11.255 0.0092 -1.1978 0.6176 34GLN C 478 5.500 6.527 11.668 -0.0162 0.3573 0.1237 34GLN O 479 5.428 6.465 11.751 -0.1879 -0.4388 0.8475 35VAL N 480 5.621 6.494 11.640 -0.9639 -0.0230 -0.5514 35VAL HN 481 5.672 6.538 11.566 -3.0104 2.5190 -0.5649 35VAL CA 482 5.693 6.391 11.719 -0.0932 -0.7744 0.1013 35VAL HA 483 5.630 6.309 11.752 -3.6220 1.2247 -1.0649 35VAL CB 484 5.781 6.310 11.619 0.1622 0.1255 0.5210 35VAL HB 485 5.857 6.376 11.570 -0.5504 0.1725 -0.5567 35VAL CG1 486 5.857 6.197 11.690 -0.3648 -0.3483 0.3540 35VAL HG11 487 5.915 6.236 11.776 -0.1352 -0.6528 0.3376 35VAL HG12 488 5.793 6.118 11.735 0.0888 -0.9655 -0.0653 35VAL HG13 489 5.921 6.143 11.617 -0.4010 0.9012 -0.6425 35VAL CG2 490 5.687 6.244 11.517 -0.6873 -0.5304 -0.5053 35VAL HG21 491 5.609 6.189 11.574 -1.1788 1.3392 0.6760 35VAL HG22 492 5.660 6.331 11.454 3.6714 2.9401 1.8531 35VAL HG23 493 5.743 6.179 11.445 1.3880 -1.5724 1.8826 35VAL C 494 5.777 6.445 11.837 0.5048 -0.8893 0.2432 35VAL O 495 5.859 6.536 11.820 -0.5864 -0.4785 0.7731 36TYR N 496 5.760 6.386 11.956 -0.2346 -0.5324 -1.2464 36TYR HN 497 5.689 6.317 11.967 -1.9931 1.2913 -0.6577 36TYR CA 498 5.833 6.433 12.074 -0.9748 -0.7681 0.0621 36TYR HA 499 5.913 6.501 12.049 -3.2833 2.4026 0.5644 36TYR CB 500 5.752 6.496 12.183 -0.5551 -0.3103 -1.5174 36TYR HB1 501 5.698 6.421 12.244 1.7046 0.6726 2.0274 36TYR HB2 502 5.813 6.559 12.251 0.7091 -1.5903 -1.4179 36TYR CG 503 5.647 6.589 12.128 0.1729 -0.2161 0.3422 36TYR CD1 504 5.511 6.577 12.165 0.3783 0.3661 0.0756 36TYR HD1 505 5.488 6.482 12.212 3.2170 -0.8947 -0.8600 36TYR CE1 506 5.411 6.662 12.112 -0.2499 -0.4904 -0.1166 36TYR HE1 507 5.305 6.657 12.134 -0.6255 2.5803 -0.7677 36TYR CZ 508 5.447 6.771 12.031 0.8974 0.0073 -0.2654 36TYR OH 509 5.361 6.871 11.985 -0.2151 -0.1099 0.2050 36TYR HH 510 5.418 6.948 11.983 -0.2275 -0.1067 -2.0503 36TYR CD2 511 5.677 6.700 12.046 0.0361 -0.0014 -0.8277 36TYR HD2 512 5.779 6.714 12.013 0.5856 1.1971 1.2138 36TYR CE2 513 5.581 6.789 11.999 -0.5747 -0.2823 -0.1241 36TYR HE2 514 5.606 6.875 11.938 -2.6986 2.2238 2.2181 36TYR C 515 5.904 6.318 12.133 -0.3965 0.0565 0.1449 36TYR O 516 5.844 6.217 12.169 -0.2145 0.1293 0.6625 37ASN N 517 6.041 6.324 12.134 0.2681 0.1138 -0.4151 37ASN HN 518 6.080 6.412 12.108 -0.8459 1.4603 2.1168 37ASN CA 519 6.129 6.216 12.164 -0.6421 0.2363 0.4862 37ASN HA 520 6.070 6.131 12.196 -1.5395 0.8849 0.6129 37ASN CB 521 6.223 6.175 12.046 0.7382 -0.3858 0.3588 37ASN HB1 522 6.311 6.242 12.042 1.4265 -1.2640 0.6085 37ASN HB2 523 6.275 6.078 12.052 0.2747 -0.6860 -0.3872 37ASN CG 524 6.159 6.197 11.909 -0.0867 0.1340 0.2187 37ASN OD1 525 6.132 6.102 11.837 -0.5637 -0.3067 -0.0883 37ASN ND2 526 6.151 6.323 11.861 -0.2139 -0.1992 0.0054 37ASN HD21 527 6.160 6.403 11.921 -2.9497 2.9920 -3.3365 37ASN HD22 528 6.119 6.330 11.767 -0.3226 0.0706 0.0623 37ASN C 529 6.215 6.265 12.283 0.7771 -0.8675 -0.2073 37ASN O 530 6.292 6.361 12.277 -0.1009 -0.1467 0.6505 38LYS N 531 6.209 6.193 12.398 -0.2029 0.5480 -0.1543 38LYS HN 532 6.145 6.118 12.404 0.1036 -0.1649 -3.4893 38LYS CA 533 6.284 6.232 12.516 0.4624 -0.0969 -0.5916 38LYS HA 534 6.383 6.262 12.484 0.4321 1.5476 0.6824 38LYS CB 535 6.222 6.356 12.587 0.3890 -0.2643 0.2856 38LYS HB1 536 6.261 6.439 12.524 0.9393 0.2557 1.2953 38LYS HB2 537 6.265 6.375 12.687 -0.5671 -0.5508 0.7583 38LYS CG 538 6.070 6.361 12.584 0.1330 0.6464 0.1873 38LYS HG1 539 6.032 6.269 12.633 1.2809 0.6904 1.2276 38LYS HG2 540 6.029 6.360 12.481 -0.1926 -0.5301 0.3242 38LYS CD 541 5.995 6.477 12.660 -0.7551 -0.6179 0.2824 38LYS HD1 542 6.055 6.500 12.750 1.5191 -1.2969 -0.9664 38LYS HD2 543 5.895 6.436 12.685 -0.7747 -0.5840 0.2598 38LYS CE 544 5.986 6.607 12.579 -0.4804 -1.0430 -0.2512 38LYS HE1 545 5.915 6.675 12.629 0.0137 -1.5340 1.1594 38LYS HE2 546 5.939 6.597 12.478 -1.9859 2.8204 -0.0878 38LYS NZ 547 6.117 6.682 12.564 0.0165 -0.0524 -0.1825 38LYS HZ1 548 6.196 6.631 12.522 1.0342 -0.1268 1.7263 38LYS HZ2 549 6.118 6.771 12.510 1.3824 0.0845 0.0361 38LYS HZ3 550 6.158 6.708 12.656 -1.5900 0.4566 0.4316 38LYS C 551 6.300 6.118 12.619 0.0938 -0.3582 0.6874 38LYS O 552 6.243 6.006 12.606 0.7494 0.2856 0.5158 39CYS N 553 6.378 6.139 12.717 0.6199 0.1514 0.2280 39CYS HN 554 6.441 6.217 12.719 -0.5699 1.4699 -3.8846 39CYS CA 555 6.367 6.065 12.841 -0.3119 -0.4751 0.2531 39CYS HA 556 6.333 5.965 12.820 -0.0140 -0.5004 -0.1281 39CYS CB 557 6.516 6.056 12.897 0.3692 0.4099 0.1151 39CYS HB1 558 6.564 6.153 12.924 2.9360 -1.1248 1.5044 39CYS HB2 559 6.509 6.002 12.994 -0.0433 -0.6057 -0.4614 39CYS SG 560 6.639 5.949 12.805 0.0343 0.1902 0.7238 39CYS C 561 6.275 6.135 12.939 0.2358 0.3438 -0.4844 39CYS O 562 6.259 6.258 12.949 -0.2582 0.4603 -0.2002 40TRP N 563 6.204 6.054 13.024 0.0646 -0.7297 -0.7284 40TRP HN 564 6.221 5.956 13.021 -1.8151 -1.0762 -1.4749 40TRP CA 565 6.089 6.102 13.096 0.1928 0.0983 -0.0171 40TRP HA 566 6.092 6.206 13.127 -0.1082 0.4741 -1.2279 40TRP CB 567 5.966 6.093 13.004 0.0683 0.0110 -0.8263 40TRP HB1 568 6.000 6.141 12.909 0.8062 0.9634 -0.1085 40TRP HB2 569 5.949 5.986 12.981 -0.9059 0.2112 -1.0778 40TRP CG 570 5.837 6.145 13.050 0.6238 0.3186 0.3976 40TRP CD1 571 5.732 6.074 13.113 0.2208 -1.0259 0.0060 40TRP HD1 572 5.739 5.969 13.137 -0.6246 -1.6040 -2.0161 40TRP NE1 573 5.627 6.158 13.131 0.4069 0.1428 -0.1761 40TRP HE1 574 5.540 6.130 13.167 1.4075 -0.8414 1.6188 40TRP CE2 575 5.653 6.276 13.073 -0.1294 0.1200 -0.4698 40TRP CD2 576 5.787 6.272 13.024 -0.2277 0.1164 -0.8707 40TRP CE3 577 5.843 6.390 12.957 0.1980 0.1141 -0.3838 40TRP HE3 578 5.944 6.385 12.920 0.3700 -0.1871 0.1043 40TRP CZ3 579 5.763 6.500 12.961 -0.1717 0.1935 -0.3599 40TRP HZ3 580 5.803 6.593 12.922 0.0244 0.4299 0.3951 40TRP CZ2 581 5.571 6.388 13.056 0.2662 0.0335 -0.7848 40TRP HZ2 582 5.474 6.378 13.103 0.0346 -1.6126 -1.5660 40TRP CH2 583 5.629 6.498 12.994 0.7536 0.3479 0.1520 40TRP HH2 584 5.568 6.587 12.987 0.8931 0.5260 1.0204 40TRP C 585 6.068 6.025 13.224 0.0208 -0.6368 -0.2359 40TRP O 586 6.122 5.918 13.249 0.0991 0.3725 0.3539 41LYS N 587 6.001 6.092 13.324 0.3490 0.0884 0.4816 41LYS HN 588 5.953 6.175 13.296 0.2667 -0.3585 -0.7793 41LYS CA 589 5.970 6.034 13.448 -0.6664 -0.0445 -0.3336 41LYS HA 590 6.062 5.997 13.491 -1.7726 -0.3906 1.8912 41LYS CB 591 5.924 6.146 13.550 0.4883 -0.2348 -0.4831 41LYS HB1 592 5.839 6.198 13.500 1.5564 0.4513 -1.6454 41LYS HB2 593 5.882 6.093 13.638 -1.4224 2.1594 0.1911 41LYS CG 594 6.042 6.237 13.593 -0.3774 0.0221 -0.2637 41LYS HG1 595 6.074 6.309 13.514 2.7130 -0.6382 0.2931 41LYS HG2 596 6.128 6.169 13.609 0.2760 0.9556 0.3049 41LYS CD 597 6.013 6.314 0.086 -0.0387 1.1104 0.4056 41LYS HD1 598 5.975 6.237 0.158 -0.2611 1.2862 0.4772 41LYS HD2 599 5.918 6.371 0.075 0.2769 1.1895 -2.5821 41LYS CE 600 6.131 6.403 0.127 -0.2431 -0.0914 -0.3743 41LYS HE1 601 6.148 6.487 0.057 -4.2544 0.7653 -0.5598 41LYS HE2 602 6.218 6.336 0.144 -0.1989 -0.5247 -2.1609 41LYS NZ 603 6.102 6.458 0.258 0.1396 0.4853 -0.0109 41LYS HZ1 604 6.187 6.491 0.307 -0.6421 0.6421 1.2924 41LYS HZ2 605 6.034 6.537 0.258 0.6584 0.9383 0.4224 41LYS HZ3 606 6.066 6.382 0.319 0.7129 0.1063 -0.1364 41LYS C 607 5.879 5.921 13.452 -0.9733 0.4428 0.4704 41LYS O 608 5.763 5.920 13.418 0.0458 0.0285 -0.2829 42PHE N 609 5.928 5.803 13.499 -0.6812 -0.5888 0.2307 42PHE HN 610 6.023 5.797 13.528 -0.9135 -1.3958 0.8573 42PHE CA 611 5.854 5.679 13.492 -1.0269 -0.6481 0.3682 42PHE HA 612 5.842 5.656 13.387 -2.5775 2.8884 -0.3658 42PHE CB 613 5.947 5.561 13.558 0.0604 0.4728 0.2959 42PHE HB1 614 6.042 5.550 13.502 -0.8597 0.6330 -1.3454 42PHE HB2 615 5.971 5.582 13.665 -0.5288 -1.1915 0.7872 42PHE CG 616 5.886 5.423 13.555 0.1278 0.1413 0.2332 42PHE CD1 617 5.825 5.367 13.436 -0.1930 -0.4982 0.1824 42PHE HD1 618 5.826 5.431 13.348 -1.9894 1.5290 1.5215 42PHE CE1 619 5.751 5.251 13.444 0.5211 -0.1004 0.2445 42PHE HE1 620 5.695 5.214 13.360 -0.0457 4.0208 -1.4557 42PHE CZ 621 5.743 5.182 13.563 -0.0448 1.0398 -0.1227 42PHE HZ 622 5.679 5.095 13.561 -0.9158 1.5924 1.4816 42PHE CD2 623 5.880 5.344 0.039 0.1875 -0.8704 0.4372 42PHE HD2 624 5.925 5.388 0.126 -1.3392 -1.0697 1.3734 42PHE CE2 625 5.815 5.222 0.040 0.3967 0.5845 -0.1775 42PHE HE2 626 5.790 5.168 0.131 -1.6078 -0.4532 -1.2676 42PHE C 627 5.714 5.670 13.557 0.5278 -0.1014 -0.3507 42PHE O 628 5.609 5.629 13.506 0.3277 -0.5087 0.7112 43GLU N 629 5.705 5.716 0.050 -0.0614 0.4262 0.3182 43GLU HN 630 5.787 5.732 0.104 -0.7175 -2.4779 2.4071 43GLU CA 631 5.578 5.738 0.122 -1.2480 0.1245 0.1675 43GLU HA 632 5.519 5.649 0.139 -0.3841 -0.1975 1.7016 43GLU CB 633 5.628 5.779 0.261 0.1749 -0.7042 -0.3401 43GLU HB1 634 5.691 5.699 0.306 -1.1637 -0.5919 1.8935 43GLU HB2 635 5.535 5.783 0.322 -1.1692 3.0560 -2.3305 43GLU CG 636 5.703 5.916 0.268 0.2937 -0.2689 0.3425 43GLU HG1 637 5.774 5.933 0.184 1.3100 1.9920 1.5740 43GLU HG2 638 5.626 5.995 0.254 -0.2136 -1.1835 -2.7283 43GLU CD 639 5.775 5.936 0.395 -0.3142 -0.6648 -0.4034 43GLU OE1 640 5.738 6.027 0.476 -0.1162 0.2962 0.7050 43GLU OE2 641 5.872 5.856 0.420 0.0289 0.0882 -0.2621 43GLU C 642 5.476 5.835 0.054 0.4098 -0.3446 0.9869 43GLU O 643 5.359 5.835 0.087 0.0842 0.0748 0.0893 44HSD N 644 5.513 5.909 13.585 -1.2316 -0.7043 -0.0571 44HSD HN 645 5.609 5.905 13.560 -0.8425 1.1861 0.8778 44HSD CA 646 5.426 6.010 13.514 0.3113 0.3533 0.7694 44HSD HA 647 5.327 6.005 13.555 0.1232 0.2381 0.3031 44HSD CB 648 5.479 6.157 13.526 -0.3740 0.3376 -0.0473 44HSD HB1 649 5.422 6.237 13.473 -0.0940 0.8235 0.3751 44HSD HB2 650 5.582 6.175 13.487 -0.3640 0.6451 0.1104 44HSD ND1 651 5.389 6.244 0.111 -0.0755 0.5510 -0.2336 44HSD HD1 652 5.290 6.248 0.095 0.0754 -2.7385 -3.2448 44HSD CG 653 5.495 6.198 0.032 -0.6110 -0.4053 0.3633 44HSD CE1 654 5.449 6.287 0.226 -0.8338 -0.3844 -0.1998 44HSD HE1 655 5.389 6.333 0.304 -3.0317 1.9457 -3.0163 44HSD NE2 656 5.585 6.276 0.224 0.1170 0.1493 0.3368 44HSD CD2 657 5.613 6.227 0.095 0.3358 0.1424 -0.5498 44HSD HD2 658 5.716 6.209 0.066 0.3539 1.2007 -1.2255 44HSD C 659 5.411 5.979 13.369 -0.6552 0.6156 0.3017 44HSD O 660 5.388 6.063 13.290 0.6691 -0.6733 0.4511 45CYS N 661 5.429 5.849 13.331 -0.3165 0.1261 -0.7342 45CYS HN 662 5.476 5.791 13.397 1.1069 0.2746 -1.5587 45CYS CA 663 5.388 5.791 13.206 0.0571 -0.1969 1.2289 45CYS HA 664 5.400 5.867 13.130 0.0692 -1.6218 -0.2657 45CYS CB 665 5.476 5.670 13.154 -0.2696 0.3014 0.2518 45CYS HB1 666 5.469 5.588 13.229 1.1448 0.5247 0.6435 45CYS HB2 667 5.431 5.640 13.057 -0.1114 -0.0291 0.2809 45CYS SG 668 5.636 5.726 13.103 -0.1935 0.2813 0.3772 45CYS C 669 5.248 5.741 13.216 -0.1293 -0.1755 0.0546 45CYS O 670 5.218 5.623 13.230 -0.5741 0.6976 -0.2289 46ASN N 671 5.161 5.835 13.200 0.3640 0.4492 0.7280 46ASN HN 672 5.181 5.932 13.188 -1.5449 0.7555 -0.4291 46ASN CA 673 5.009 5.823 13.188 -0.4152 0.2059 -0.3180 46ASN HA 674 4.984 5.732 13.137 -0.3257 0.1535 -0.2679 46ASN CB 675 4.950 5.813 13.337 0.3113 0.3891 -0.3189 46ASN HB1 676 4.841 5.804 13.323 0.6856 -1.4652 -2.8409 46ASN HB2 677 4.990 5.725 13.390 -0.7265 0.6988 1.0081 46ASN CG 678 4.974 5.945 13.403 0.2547 0.2173 -0.3106 46ASN OD1 679 4.881 6.028 13.412 0.2301 -0.0559 -0.1138 46ASN ND2 680 5.083 5.950 13.484 -0.0905 -0.7448 -0.6170 46ASN HD21 681 5.144 5.871 13.487 0.2585 -0.4602 0.0188 46ASN HD22 682 5.092 6.033 13.539 -3.7514 0.4049 -1.4361 46ASN C 683 4.963 5.949 13.106 0.5783 -1.1111 -0.8646 46ASN O 684 5.035 6.050 13.111 0.2122 0.5825 -0.1195 47PHE N 685 4.846 5.929 13.045 -0.3366 -0.0140 -0.7982 47PHE HN 686 4.799 5.841 13.048 2.0467 -1.3891 -0.1472 47PHE CA 687 4.781 6.018 12.956 -0.3431 -0.0616 0.1840 47PHE HA 688 4.858 6.037 12.883 -1.3025 -1.3385 -1.2143 47PHE CB 689 4.659 5.955 12.883 0.6849 -0.1757 -0.0318 47PHE HB1 690 4.680 5.854 12.840 -1.4501 -1.9340 2.6840 47PHE HB2 691 4.585 5.929 12.961 0.4725 -0.3477 -0.2865 47PHE CG 692 4.608 6.042 12.779 -0.0287 1.1946 0.5364 47PHE CD1 693 4.671 6.049 12.656 0.6145 1.0576 0.3075 47PHE HD1 694 4.748 5.974 12.643 -0.4375 -0.2917 1.5489 47PHE CE1 695 4.617 6.132 12.559 0.1799 -0.6028 0.5734 47PHE HE1 696 4.659 6.143 12.460 -2.5711 1.0584 -0.5229 47PHE CZ 697 4.503 6.211 12.585 0.9541 0.2156 0.1350 47PHE HZ 698 4.457 6.270 12.507 -2.5942 -0.8699 1.2376 47PHE CD2 699 4.498 6.121 12.808 0.4787 0.3982 -0.2516 47PHE HD2 700 4.448 6.129 12.903 -0.9232 -0.0833 -0.9224 47PHE CE2 701 4.436 6.204 12.709 -0.7560 -0.6419 -0.4093 47PHE HE2 702 4.356 6.272 12.733 0.3006 0.2699 0.5920 47PHE C 703 4.748 6.152 13.029 -0.4138 0.1155 0.2726 47PHE O 704 4.768 6.264 12.976 -0.1610 0.3607 -0.5984 48ASN N 705 4.702 6.150 13.153 -0.1668 0.0567 -0.1735 48ASN HN 706 4.671 6.064 13.194 -0.0688 0.8376 1.5906 48ASN CA 707 4.667 6.273 13.216 -0.0275 -0.1255 -0.2744 48ASN HA 708 4.598 6.325 13.151 -0.7560 0.4961 0.9564 48ASN CB 709 4.584 6.259 13.356 0.0262 0.3434 0.4569 48ASN HB1 710 4.651 6.212 13.431 -0.3832 -0.1131 0.5400 48ASN HB2 711 4.560 6.365 13.379 0.3195 0.3830 0.5853 48ASN CG 712 4.454 6.185 13.339 -0.8473 -0.1877 -0.3748 48ASN OD1 713 4.391 6.183 13.235 0.0241 -0.4262 -0.4012 48ASN ND2 714 4.413 6.122 13.451 -0.0025 -0.1839 0.0282 48ASN HD21 715 4.486 6.094 13.513 0.2285 1.9190 0.7837 48ASN HD22 716 4.319 6.087 13.447 0.3451 -1.1131 -0.4499 48ASN C 717 4.785 6.364 13.246 -0.7318 0.0070 0.2125 48ASN O 718 4.787 6.481 13.210 -0.6425 -0.8313 0.2672 49ASP N 719 4.895 6.311 13.296 0.2863 -0.0623 0.2150 49ASP HN 720 4.892 6.215 13.323 1.9869 0.0144 0.8115 49ASP CA 721 5.024 6.375 13.314 0.3032 -0.0390 0.2776 49ASP HA 722 5.015 6.464 13.375 0.8192 0.5854 -0.5294 49ASP CB 723 5.115 6.277 13.392 0.8595 0.4879 -0.8263 49ASP HB1 724 5.111 6.175 13.348 2.5026 0.5531 -1.1861 49ASP HB2 725 5.221 6.310 13.390 0.8237 0.6397 -0.2686 49ASP CG 726 5.079 6.266 13.546 -0.4656 -0.2477 -0.4177 49ASP OD1 727 5.009 6.356 13.597 0.9103 0.3062 -0.3853 49ASP OD2 728 5.141 6.188 13.615 0.4095 0.3072 -0.0538 49ASP C 729 5.100 6.423 13.189 0.2780 0.5571 0.2391 49ASP O 730 5.156 6.530 13.195 0.2188 -0.1633 -0.9229 50VAL N 731 5.102 6.343 13.079 -0.7605 0.3356 -0.6138 50VAL HN 732 5.054 6.256 13.090 -1.5839 0.9091 0.5801 50VAL CA 733 5.168 6.370 12.953 0.2577 -1.1517 0.2154 50VAL HA 734 5.266 6.411 12.969 -1.3781 3.8140 -0.7762 50VAL CB 735 5.194 6.247 12.868 0.1267 0.3141 -0.2680 50VAL HB 736 5.100 6.193 12.844 0.7932 -0.5207 -1.0761 50VAL CG1 737 5.252 6.283 12.731 0.4255 -0.4104 0.1181 50VAL HG11 738 5.166 6.321 12.673 1.2508 -1.1394 -1.6632 50VAL HG12 739 5.326 6.365 12.740 -1.6379 1.5604 0.1620 50VAL HG13 740 5.283 6.191 12.676 -1.8480 0.0979 -2.1828 50VAL CG2 741 5.279 6.148 12.948 -0.1307 0.1041 0.5240 50VAL HG21 742 5.239 6.118 13.047 -1.4003 -1.7842 -0.4849 50VAL HG22 743 5.319 6.066 12.885 -1.1412 -0.8587 1.0903 50VAL HG23 744 5.375 6.200 12.964 -1.3651 2.6743 0.1390 50VAL C 745 5.086 6.484 12.887 -0.2320 -0.3212 0.5388 50VAL O 746 5.146 6.577 12.832 -0.5357 0.0018 -0.1864 51THR N 747 4.951 6.486 12.891 0.0514 -0.1016 -0.3249 51THR HN 748 4.899 6.412 12.933 -0.3460 -0.5117 -1.5077 51THR CA 749 4.868 6.589 12.837 0.3923 -0.2262 -0.2327 51THR HA 750 4.914 6.606 12.741 0.7804 -0.4824 -0.0962 51THR CB 751 4.720 6.560 12.820 -0.1947 0.0908 -0.2745 51THR HB 752 4.652 6.643 12.790 -2.6932 -1.4313 0.8251 51THR OG1 753 4.668 6.508 12.938 -0.1381 0.1588 -0.2907 51THR HG1 754 4.678 6.412 12.932 0.8374 0.2156 0.1012 51THR CG2 755 4.702 6.452 12.714 0.0918 0.2183 1.3720 51THR HG21 756 4.596 6.418 12.713 0.3652 -0.9584 -2.5290 51THR HG22 757 4.747 6.472 12.614 0.1168 -1.7644 0.9396 51THR HG23 758 4.754 6.358 12.741 -1.9681 -2.0741 -1.9452 51THR C 759 4.884 6.724 12.905 0.6650 -0.2013 0.1268 51THR O 760 4.907 6.829 12.847 -0.1384 -0.6073 -0.1080 52THR N 761 4.893 6.718 13.035 -0.4726 0.5195 0.0093 52THR HN 762 4.872 6.627 13.071 0.3709 -0.3499 -1.5385 52THR CA 763 4.927 6.828 13.132 0.7676 0.4532 0.0067 52THR HA 764 4.853 6.903 13.107 0.2271 -0.7118 -2.1613 52THR CB 765 4.917 6.784 13.288 -0.4712 0.6706 0.6981 52THR HB 766 4.983 6.696 13.305 -0.5673 -0.6742 -4.4864 52THR OG1 767 4.785 6.755 13.316 0.4241 0.1023 0.0625 52THR HG1 768 4.756 6.693 13.249 1.5719 1.1230 -1.4249 52THR CG2 769 4.963 6.900 13.375 -1.2788 -0.4459 -0.3770 52THR HG21 770 4.932 6.893 13.481 -1.5026 -0.6102 -0.4526 52THR HG22 771 5.073 6.918 13.366 -1.2244 -0.6341 -0.1057 52THR HG23 772 4.922 7.000 13.352 0.3440 0.1927 -0.6084 52THR C 773 5.062 6.884 13.105 0.1297 -0.0674 0.1254 52THR O 774 5.072 7.007 13.101 -0.1643 0.0298 0.2360 53ARG N 775 5.169 6.804 13.078 1.2395 0.6644 -0.3796 53ARG HN 776 5.158 6.706 13.068 -0.5169 0.6020 1.5620 53ARG CA 777 5.305 6.846 13.066 -0.5836 0.4059 0.7869 53ARG HA 778 5.320 6.941 13.113 0.9737 0.2039 0.7482 53ARG CB 779 5.391 6.740 13.140 0.3560 0.3641 0.0673 53ARG HB1 780 5.382 6.643 13.087 0.8508 -0.1325 0.8803 53ARG HB2 781 5.495 6.779 13.128 -0.2800 2.1762 0.1058 53ARG CG 782 5.363 6.730 13.291 -0.4899 -0.0126 0.1764 53ARG HG1 783 5.256 6.716 13.318 0.0502 -2.0607 1.5542 53ARG HG2 784 5.385 6.825 13.345 1.9933 0.0124 -0.7806 53ARG CD 785 5.436 6.608 13.358 -0.3720 0.4622 0.1268 53ARG HD1 786 5.547 6.611 13.353 -0.2432 -2.1260 0.0872 53ARG HD2 787 5.404 6.522 13.296 -2.0450 0.7808 0.4916 53ARG NE 788 5.370 6.587 13.489 0.4378 0.0433 -0.4422 53ARG HE 789 5.271 6.592 13.500 0.3450 0.2246 -1.3226 53ARG CZ 790 5.435 6.603 13.604 -0.3323 -0.0430 0.6522 53ARG NH1 791 5.554 6.549 13.614 0.7455 -0.4413 0.5019 53ARG HH11 792 5.597 6.523 13.527 0.5344 1.0425 -0.0814 53ARG HH12 793 5.608 6.594 13.685 -0.0502 0.7669 0.3644 53ARG NH2 794 5.374 6.648 0.077 -0.0460 0.3214 0.0364 53ARG HH21 795 5.281 6.682 0.059 -0.1943 -1.3414 -3.0850 53ARG HH22 796 5.419 6.648 0.166 0.2468 1.5380 -0.0931 53ARG C 797 5.364 6.871 12.931 -0.0010 -0.2831 0.0818 53ARG O 798 5.469 6.931 12.931 -0.3657 0.1963 0.2345 54LEU N 799 5.301 6.826 12.821 0.1807 -0.1936 -0.0413 54LEU HN 800 5.219 6.770 12.832 0.0773 -0.5309 -2.1361 54LEU CA 801 5.344 6.861 12.688 -0.7169 -0.8354 0.3879 54LEU HA 802 5.439 6.911 12.695 -0.4706 -1.2424 -0.0025 54LEU CB 803 5.335 6.736 12.594 -0.0992 0.0572 0.5179 54LEU HB1 804 5.226 6.717 12.605 -0.4336 1.8178 0.6486 54LEU HB2 805 5.352 6.782 12.494 0.7642 0.8540 1.0167 54LEU CG 806 5.442 6.621 12.609 0.0189 -0.5724 0.1360 54LEU HG 807 5.447 6.599 12.718 0.5655 0.4327 0.3355 54LEU CD1 808 5.411 6.496 12.528 0.7146 0.5420 1.4118 54LEU HD11 809 5.489 6.419 12.547 0.4611 -0.2786 -0.6163 54LEU HD12 810 5.310 6.452 12.542 2.0746 -2.6133 2.0078 54LEU HD13 811 5.422 6.539 12.426 1.4875 -1.7186 0.4850 54LEU CD2 812 5.576 6.680 12.568 -0.0690 0.4883 -0.5319 54LEU HD21 813 5.575 6.697 12.458 -2.1064 -0.5820 -0.7117 54LEU HD22 814 5.599 6.770 12.629 1.3258 0.3984 -0.8704 54LEU HD23 815 5.667 6.619 12.589 -0.3693 -0.3491 -1.5559 54LEU C 816 5.246 6.965 12.625 0.0284 0.4199 -0.0086 54LEU O 817 5.261 7.015 12.515 0.7473 -0.0405 0.6890 55ARG N 818 5.140 6.986 12.706 -0.1271 0.3458 -0.9614 55ARG HN 819 5.125 6.923 12.782 -1.9628 -0.5312 -1.9815 55ARG CA 820 5.033 7.086 12.689 -0.2237 0.2494 0.2145 55ARG HA 821 4.967 7.062 12.771 -1.8417 -2.6616 -1.7356 55ARG CB 822 5.076 7.231 12.681 0.0538 -0.3962 0.0064 55ARG HB1 823 5.163 7.232 12.611 -0.1461 -0.1011 -0.2412 55ARG HB2 824 5.001 7.296 12.631 0.3392 -1.0526 -1.3298 55ARG CG 825 5.111 7.289 12.824 1.0185 -0.5779 0.2033 55ARG HG1 826 5.020 7.273 12.885 -0.8661 2.3246 -1.5551 55ARG HG2 827 5.124 7.399 12.822 -0.0637 -0.4503 -0.9400 55ARG CD 828 5.233 7.231 12.893 0.3951 -0.0730 0.1962 55ARG HD1 829 5.258 7.124 12.879 0.8993 -0.0157 0.6593 55ARG HD2 830 5.218 7.259 12.999 -2.1437 1.8727 -0.5684 55ARG NE 831 5.353 7.304 12.836 -0.4779 -0.2832 0.8763 55ARG HE 832 5.355 7.348 12.746 0.4577 -0.6753 0.6951 55ARG CZ 833 5.470 7.309 12.900 0.2594 -0.4035 -0.5070 55ARG NH1 834 5.480 7.253 13.019 -0.0650 -0.4759 0.7761 55ARG HH11 835 5.400 7.203 13.054 0.8229 -1.8402 0.9043 55ARG HH12 836 5.569 7.257 13.063 -0.4644 0.9568 1.5140 55ARG NH2 837 5.569 7.378 12.853 -0.6319 0.2265 0.4938 55ARG HH21 838 5.543 7.438 12.777 3.5593 0.9626 -0.6328 55ARG HH22 839 5.644 7.395 12.917 0.1600 0.4815 -0.4716 55ARG C 840 4.930 7.050 12.579 -0.0559 0.0590 -1.4607 55ARG O 841 4.832 7.122 12.562 -0.0325 -0.1716 -0.0199 56GLU N 842 4.952 6.934 12.510 -0.2427 0.3435 0.2342 56GLU HN 843 5.024 6.870 12.535 0.3197 1.4593 1.5831 56GLU CA 844 4.866 6.884 12.401 0.7451 -0.3083 -0.5400 56GLU HA 845 4.809 6.968 12.363 -2.2475 -1.5975 0.8103 56GLU CB 846 4.957 6.826 12.286 -0.1768 0.1008 -0.1573 56GLU HB1 847 4.873 6.780 12.231 -2.1730 0.0012 2.7673 56GLU HB2 848 5.018 6.742 12.325 3.3746 2.8313 0.7968 56GLU CG 849 5.049 6.917 12.200 -0.3014 -0.3765 0.5266 56GLU HG1 850 5.138 6.954 12.256 -1.3140 2.6750 0.3362 56GLU HG2 851 5.081 6.868 12.106 -1.9329 -0.1506 -0.1749 56GLU CD 852 4.974 7.049 12.159 -1.5364 -0.8779 -0.8344 56GLU OE1 853 4.863 7.043 12.099 -0.2065 -0.4509 0.1202 56GLU OE2 854 5.028 7.166 12.189 0.3749 -0.2479 0.2985 56GLU C 855 4.758 6.792 12.460 0.1876 -0.1768 -0.0188 56GLU O 856 4.782 6.705 12.541 -0.2904 0.0029 0.1944 57ASN N 857 4.623 6.810 12.422 -0.3303 -0.1808 -0.0305 57ASN HN 858 4.602 6.863 12.340 -1.0640 -0.9776 -0.3661 57ASN CA 859 4.517 6.732 12.479 -0.1230 -0.4415 -0.0065 57ASN HA 860 4.541 6.706 12.581 2.4073 -0.1624 -0.4504 57ASN CB 861 4.387 6.820 12.467 0.1730 0.0846 0.9245 57ASN HB1 862 4.387 6.859 12.362 0.1044 -0.4373 0.7265 57ASN HB2 863 4.293 6.766 12.487 -0.0529 0.3910 0.7036 57ASN CG 864 4.391 6.929 12.572 0.0151 0.1455 -0.0384 57ASN OD1 865 4.453 6.910 12.682 -0.0717 0.6211 -0.4630 57ASN ND2 866 4.321 7.040 12.546 0.2809 -0.1334 -0.7172 57ASN HD21 867 4.268 7.043 12.461 0.3312 2.4568 -0.7365 57ASN HD22 868 4.318 7.108 12.620 -0.9095 -1.2771 0.3265 57ASN C 869 4.490 6.606 12.407 -0.2229 0.0916 0.6951 57ASN O 870 4.417 6.521 12.452 0.0108 -0.3802 0.4892 58GLU N 871 4.545 6.591 12.282 -0.7579 -0.2500 0.1400 58GLU HN 872 4.596 6.666 12.242 -0.7236 -2.0152 -3.4923 58GLU CA 873 4.527 6.473 12.189 0.6707 -0.3343 -0.0748 58GLU HA 874 4.487 6.399 12.257 -0.6050 1.3741 1.1267 58GLU CB 875 4.437 6.490 12.062 0.0880 -0.1210 -0.0330 58GLU HB1 876 4.421 6.394 12.009 -0.7765 0.2367 -0.4394 58GLU HB2 877 4.480 6.569 11.996 -0.5092 0.4976 0.2994 58GLU CG 878 4.287 6.528 12.086 -0.9222 0.2170 -0.1771 58GLU HG1 879 4.237 6.447 12.143 -2.3544 -0.5691 -2.4145 58GLU HG2 880 4.278 6.615 12.155 -1.0762 -1.1163 1.5605 58GLU CD 881 4.211 6.569 11.962 0.3715 -0.6667 0.1140 58GLU OE1 882 4.166 6.484 11.881 0.4495 0.1394 -0.2464 58GLU OE2 883 4.174 6.689 11.951 -0.3469 0.1463 -0.7464 58GLU C 884 4.661 6.428 12.139 -1.6713 -0.0853 -0.2786 58GLU O 885 4.728 6.492 12.053 0.2904 0.3387 0.0719 59LEU N 886 4.715 6.311 12.188 -0.3353 -0.0479 -0.3242 59LEU HN 887 4.663 6.261 12.256 -0.8226 0.6124 -0.2008 59LEU CA 888 4.843 6.250 12.158 0.1565 -0.0112 -0.0174 59LEU HA 889 4.872 6.277 12.057 -0.6701 -0.1598 -0.3084 59LEU CB 890 4.943 6.314 12.258 -0.2420 -0.5954 -0.1285 59LEU HB1 891 5.046 6.287 12.228 0.1042 0.1195 0.3970 59LEU HB2 892 4.936 6.424 12.248 0.8658 -0.3489 1.4984 59LEU CG 893 4.919 6.317 12.414 -0.2206 -0.2529 0.1098 59LEU HG 894 4.811 6.331 12.438 -0.2653 0.6640 -0.5531 59LEU CD1 895 4.969 6.188 12.483 0.0827 -0.1509 -0.0463 59LEU HD11 896 4.934 6.198 12.588 0.8694 -0.8468 0.2917 59LEU HD12 897 4.935 6.093 12.437 1.1164 -0.4356 -0.2387 59LEU HD13 898 5.079 6.194 12.491 0.1101 1.8062 -1.2200 59LEU CD2 899 4.995 6.442 12.470 0.7837 -0.2203 0.5387 59LEU HD21 900 4.951 6.541 12.443 -0.9353 -1.3588 -1.0586 59LEU HD22 901 4.989 6.446 12.581 -0.5101 1.1185 0.4634 59LEU HD23 902 5.099 6.450 12.433 0.6069 1.7409 0.3295 59LEU C 903 4.837 6.099 12.187 0.1363 -0.4363 -0.2887 59LEU O 904 4.748 6.047 12.251 0.2350 0.1042 -0.7947 60THR N 905 4.938 6.019 12.136 -0.2015 0.0429 0.1347 60THR HN 906 5.005 6.069 12.082 0.2222 -0.5851 0.0686 60THR CA 907 4.958 5.877 12.161 0.2316 0.3843 0.2942 60THR HA 908 4.895 5.839 12.241 2.7477 -2.8500 0.9548 60THR CB 909 4.921 5.786 12.044 -0.3019 0.0668 -0.1471 60THR HB 910 4.811 5.797 12.032 -0.3885 -1.2289 -0.6693 60THR OG1 911 4.948 5.650 12.066 -0.1233 -0.1852 0.0897 60THR HG1 912 4.948 5.604 11.981 1.4647 1.6065 -0.9681 60THR CG2 913 4.991 5.834 11.913 -0.3206 0.2613 -0.1416 60THR HG21 914 4.965 5.940 11.889 1.1013 1.0104 1.4322 60THR HG22 915 5.099 5.812 11.918 -0.5770 -1.1214 -0.3944 60THR HG23 916 4.962 5.764 11.832 0.2128 0.6037 -0.6359 60THR C 917 5.103 5.867 12.198 -0.3682 -0.2063 -0.5790 60THR O 918 5.192 5.946 12.155 -0.0519 -0.2694 -0.3102 61TYR N 919 5.141 5.771 12.294 -0.1473 0.2327 0.0516 61TYR HN 920 5.084 5.695 12.324 3.7963 -2.7928 0.7532 61TYR CA 921 5.271 5.766 12.350 0.0481 0.6734 -0.5577 61TYR HA 922 5.340 5.795 12.271 -0.9805 1.1948 -1.2793 61TYR CB 923 5.266 5.870 12.469 0.6013 0.3416 -0.6852 61TYR HB1 924 5.368 5.909 12.490 -0.6955 3.1385 0.9262 61TYR HB2 925 5.208 5.960 12.440 -0.1480 0.7149 1.7135 61TYR CG 926 5.195 5.825 12.599 -0.3160 -0.5943 0.3354 61TYR CD1 927 5.282 5.773 12.701 -0.2869 0.0463 0.0505 61TYR HD1 928 5.388 5.764 12.685 -0.4101 -3.4398 0.4760 61TYR CE1 929 5.229 5.710 12.815 -0.0799 0.2600 0.3949 61TYR HE1 930 5.295 5.673 12.891 1.7743 1.4615 -0.5703 61TYR CZ 931 5.090 5.707 12.822 0.6369 0.0938 -0.8907 61TYR OH 932 5.029 5.634 12.928 0.1470 -0.2222 -0.4299 61TYR HH 933 4.934 5.642 12.917 0.3103 0.6908 -1.2807 61TYR CD2 934 5.060 5.830 12.621 0.0166 0.5777 -0.0118 61TYR HD2 935 4.988 5.872 12.553 0.0947 -0.6099 -0.8721 61TYR CE2 936 5.002 5.762 12.729 -0.2930 -0.0153 -0.0305 61TYR HE2 937 4.894 5.766 12.732 -0.5282 -2.6244 4.3321 61TYR C 938 5.313 5.623 12.391 -1.1303 0.6060 -0.4036 61TYR O 939 5.231 5.535 12.406 0.3284 -0.2542 -0.0119 62TYR N 940 5.446 5.601 12.414 0.5475 -0.9003 1.0062 62TYR HN 941 5.513 5.675 12.407 -1.3542 1.0822 2.1795 62TYR CA 942 5.496 5.482 12.478 -1.2200 -0.2974 -0.3841 62TYR HA 943 5.422 5.437 12.542 0.0771 -0.2246 1.2316 62TYR CB 944 5.538 5.375 12.370 -0.3169 0.3400 -0.0456 62TYR HB1 945 5.452 5.361 12.301 -0.2320 1.7261 -0.4607 62TYR HB2 946 5.629 5.409 12.316 1.3387 2.9613 3.8722 62TYR CG 947 5.576 5.239 12.427 -0.0692 -0.8899 -0.0802 62TYR CD1 948 5.470 5.157 12.480 -0.3803 -0.4514 0.2889 62TYR HD1 949 5.368 5.193 12.483 -0.9684 -1.9965 -0.2498 62TYR CE1 950 5.490 5.026 12.520 0.0633 0.0770 -0.4657 62TYR HE1 951 5.410 4.968 12.565 2.8707 -0.9251 3.7371 62TYR CZ 952 5.621 4.981 12.533 0.0910 -0.5305 0.3577 62TYR OH 953 5.649 4.848 12.572 0.2054 0.9716 -0.7946 62TYR HH 954 5.569 4.813 12.613 1.9705 -0.0791 2.0945 62TYR CD2 955 5.706 5.186 12.427 -0.2158 -0.0957 0.7702 62TYR HD2 956 5.788 5.238 12.380 -1.7113 0.7506 -1.0071 62TYR CE2 957 5.726 5.055 12.481 -0.5262 -0.2370 0.2549 62TYR HE2 958 5.825 5.015 12.466 -0.2152 0.6009 0.0027 62TYR C 959 5.623 5.510 12.559 0.2600 -0.4713 1.0874 62TYR O 960 5.708 5.598 12.528 -0.8152 0.0053 0.4080 63CYS N 961 5.629 5.448 12.674 -0.3035 -0.4230 0.3029 63CYS HN 962 5.550 5.395 12.706 -1.5942 1.1685 -0.1357 63CYS CA 963 5.723 5.459 12.780 -0.2246 -0.0480 -0.7002 63CYS HA 964 5.797 5.535 12.758 1.6751 -2.1155 -1.8815 63CYS CB 965 5.640 5.487 12.906 0.0320 -0.2379 0.8221 63CYS HB1 966 5.560 5.562 12.886 1.1715 0.7537 -0.1769 63CYS HB2 967 5.582 5.398 12.938 0.2201 -0.8445 -0.4676 63CYS SG 968 5.722 5.547 13.059 -0.4618 -0.3048 0.1841 63CYS C 969 5.800 5.327 12.812 -0.7091 0.0918 0.1617 63CYS O 970 5.738 5.227 12.851 -0.2014 -0.0964 0.3494 64CYS N 971 5.936 5.329 12.795 -0.0921 0.3606 0.5141 64CYS HN 972 5.980 5.415 12.770 -0.3680 -0.2097 -2.2278 64CYS CA 973 6.014 5.211 12.788 -0.7464 0.2487 -0.0475 64CYS HA 974 5.954 5.125 12.812 -1.0122 0.4587 0.0386 64CYS CB 975 6.055 5.190 12.641 -0.1265 -0.2641 0.1452 64CYS HB1 976 5.963 5.214 12.584 1.4868 -0.6953 -2.8311 64CYS HB2 977 6.141 5.258 12.623 0.2542 -0.6988 0.2909 64CYS SG 978 6.089 5.010 12.612 0.0551 -0.3854 0.5992 64CYS C 979 6.146 5.213 12.879 -0.5421 -0.5819 0.2144 64CYS O 980 6.204 5.319 12.897 0.8092 0.0273 0.2869 65LYS N 981 6.189 5.096 12.930 -0.2517 -0.2132 0.3830 65LYS HN 982 6.138 5.016 12.899 -1.1056 -0.5979 2.6280 65LYS CA 983 6.290 5.087 13.027 0.1091 0.1692 0.1940 65LYS HA 984 6.321 5.185 13.058 1.0078 0.1344 -0.5325 65LYS CB 985 6.241 4.990 13.133 0.4930 -0.4288 -0.4221 65LYS HB1 986 6.213 4.889 13.096 -0.1581 -0.5671 0.4041 65LYS HB2 987 6.322 4.965 13.205 0.5210 1.7758 0.4036 65LYS CG 988 6.134 5.061 13.234 0.1537 -0.3103 0.6830 65LYS HG1 989 6.029 5.055 13.197 0.3184 -0.8254 0.2886 65LYS HG2 990 6.157 5.167 13.255 2.6223 -0.8394 1.0375 65LYS CD 991 6.150 4.986 13.370 -0.1508 0.0503 0.1335 65LYS HD1 992 6.251 5.006 13.411 -1.2191 1.0291 2.4400 65LYS HD2 993 6.144 4.876 13.353 1.5087 -0.4468 2.2953 65LYS CE 994 6.040 5.030 13.464 -0.1468 0.5517 -0.1389 65LYS HE1 995 5.937 5.011 13.429 -0.5006 1.2868 0.4810 65LYS HE2 996 6.059 5.134 13.499 -0.4996 1.2588 -1.9276 65LYS NZ 997 6.048 4.950 13.585 0.2407 -0.3310 0.4222 65LYS HZ1 998 5.972 4.976 13.650 -0.2959 0.2982 -0.4482 65LYS HZ2 999 6.029 4.851 13.559 -2.0894 0.0695 0.3949 65LYS HZ3 1000 6.140 4.960 13.635 0.6247 0.9171 -0.4918 65LYS C 1001 6.414 5.029 12.970 -0.1133 -0.1687 -0.1301 65LYS O 1002 6.505 4.988 13.044 -0.0442 0.0514 0.3753 66LYS N 1003 6.438 5.025 12.834 -0.4522 -0.7948 0.2463 66LYS HN 1004 6.382 5.069 12.765 1.0296 1.0429 0.1187 66LYS CA 1005 6.545 4.961 12.772 0.9577 -0.4812 -0.0886 66LYS HA 1006 6.630 4.962 12.840 0.6911 0.0873 0.2414 66LYS CB 1007 6.509 4.811 12.738 0.1636 0.0289 -0.8265 66LYS HB1 1008 6.580 4.765 12.666 0.6334 -0.1088 -0.2818 66LYS HB2 1009 6.507 4.749 12.830 0.2161 -0.5165 -1.1872 66LYS CG 1010 6.372 4.811 12.671 0.1656 -0.7437 -0.1540 66LYS HG1 1011 6.375 4.866 12.574 -0.2211 -1.7708 -0.7767 66LYS HG2 1012 6.286 4.848 12.731 -0.3991 -0.7741 -0.9227 66LYS CD 1013 6.317 4.669 12.635 0.1984 0.0266 -0.0882 66LYS HD1 1014 6.218 4.683 12.586 -0.0833 -0.3566 0.3585 66LYS HD2 1015 6.303 4.618 12.733 2.9857 0.8284 0.8485 66LYS CE 1016 6.410 4.599 12.539 -0.6281 0.1894 0.4744 66LYS HE1 1017 6.511 4.593 12.586 -1.3867 -2.1646 2.0111 66LYS HE2 1018 6.404 4.654 12.443 -2.7344 0.4187 0.6850 66LYS NZ 1019 6.369 4.455 12.520 -0.0329 0.2966 -0.2090 66LYS HZ1 1020 6.443 4.400 12.472 -1.7778 -2.1385 -0.2964 66LYS HZ2 1021 6.348 4.403 12.608 -1.7036 0.4295 -0.5079 66LYS HZ3 1022 6.285 4.456 12.459 -0.3648 -1.5896 0.1679 66LYS C 1023 6.598 5.039 12.658 0.7283 -0.7454 0.9794 66LYS O 1024 6.525 5.127 12.605 0.7981 -0.3998 0.3208 67ASP N 1025 6.723 5.015 12.618 0.2698 -0.7890 -0.2304 67ASP HN 1026 6.779 4.944 12.659 -0.0946 -0.8689 0.1256 67ASP CA 1027 6.796 5.095 12.525 -0.3133 -0.5759 0.5941 67ASP HA 1028 6.806 5.191 12.572 1.1526 -0.9977 1.2154 67ASP CB 1029 6.945 5.049 12.510 0.8234 0.3677 0.6960 67ASP HB1 1030 6.950 4.943 12.479 2.8013 -0.1606 2.5526 67ASP HB2 1031 6.989 5.113 12.431 -0.0017 -0.0015 -0.0855 67ASP CG 1032 7.029 5.068 12.632 0.3541 0.5409 -0.0951 67ASP OD1 1033 7.011 5.161 12.710 0.3244 -0.0353 0.4441 67ASP OD2 1034 7.135 5.000 12.643 0.3970 -0.1234 -0.0143 67ASP C 1035 6.742 5.105 12.381 0.2656 -0.5093 -0.1796 67ASP O 1036 6.703 5.009 12.320 -0.0344 0.1536 -0.3090 68LEU N 1037 6.727 5.227 12.332 0.3970 -0.3447 0.2616 68LEU HN 1038 6.778 5.298 12.380 -0.6497 -0.7263 2.0215 68LEU CA 1039 6.674 5.267 12.202 0.4132 -1.1512 -0.7023 68LEU HA 1040 6.674 5.375 12.208 -1.0290 -1.2050 0.7071 68LEU CB 1041 6.771 5.237 12.083 0.0433 0.1968 0.3893 68LEU HB1 1042 6.758 5.133 12.046 -1.2400 0.6179 -0.4084 68LEU HB2 1043 6.744 5.305 11.999 -0.4727 -1.8150 -1.1532 68LEU CG 1044 6.922 5.262 12.110 -0.4198 -1.0781 -0.2806 68LEU HG 1045 6.966 5.193 12.185 1.2520 2.0413 1.7983 68LEU CD1 1046 6.997 5.241 11.976 -0.2964 0.4045 -0.2892 68LEU HD11 1047 6.979 5.315 11.895 1.5314 2.1777 0.8367 68LEU HD12 1048 7.105 5.248 11.998 -0.5594 0.1610 1.2187 68LEU HD13 1049 6.963 5.142 11.939 -1.5030 -0.5092 2.8496 68LEU CD2 1050 6.948 5.404 12.165 -0.4251 0.7196 0.8293 68LEU HD21 1051 7.058 5.417 12.161 -0.2216 -0.9998 -0.1148 68LEU HD22 1052 6.899 5.480 12.100 -0.9793 -1.1696 -1.0767 68LEU HD23 1053 6.920 5.402 12.272 -2.6726 -0.7435 0.2777 68LEU C 1054 6.536 5.230 12.167 0.4235 -0.2291 0.1154 68LEU O 1055 6.490 5.218 12.053 -0.0218 -0.7248 0.0833 69CYS N 1056 6.450 5.217 12.272 -1.1143 0.3211 -0.1469 69CYS HN 1057 6.495 5.219 12.361 -0.5657 -0.9581 -0.3656 69CYS CA 1058 6.316 5.164 12.260 0.0794 -0.2431 0.3523 69CYS HA 1059 6.311 5.093 12.179 1.4148 0.4305 -0.3652 69CYS CB 1060 6.279 5.096 12.398 0.4484 -0.8134 0.1594 69CYS HB1 1061 6.351 5.014 12.419 1.4907 0.3047 1.0774 69CYS HB2 1062 6.291 5.172 12.478 -1.9324 0.8149 -0.9108 69CYS SG 1063 6.110 5.034 12.416 -0.4078 -0.1040 0.6517 69CYS C 1064 6.223 5.273 12.217 -0.1586 -0.4283 0.0222 69CYS O 1065 6.108 5.256 12.182 -0.1141 -0.1553 0.1700 70ASN N 1066 6.275 5.399 12.208 -0.2887 0.0452 0.3996 70ASN HN 1067 6.367 5.420 12.239 -1.1362 3.5125 1.0520 70ASN CA 1068 6.196 5.515 12.160 -0.0395 0.3530 -0.3736 70ASN HA 1069 6.094 5.481 12.158 0.7294 -2.0722 -1.6333 70ASN CB 1070 6.213 5.635 12.252 -0.0877 -1.1100 0.5902 70ASN HB1 1071 6.143 5.713 12.216 1.0398 -1.0857 -1.7351 70ASN HB2 1072 6.175 5.616 12.355 -0.1505 -2.6050 0.3063 70ASN CG 1073 6.356 5.703 12.258 -0.0543 -0.2894 0.4176 70ASN OD1 1074 6.457 5.653 12.211 0.1783 0.6601 0.1006 70ASN ND2 1075 6.343 5.829 12.308 -0.8002 0.0773 -0.0067 70ASN HD21 1076 6.253 5.857 12.341 -0.3798 1.8901 -0.3008 70ASN HD22 1077 6.424 5.888 12.308 -1.2853 0.9159 -3.2020 70ASN C 1078 6.232 5.544 12.016 0.4103 -1.1585 -0.3401 70ASN O 1079 6.237 5.661 11.976 0.4668 0.1618 -0.1201 71PHE N 1080 6.268 5.440 11.940 -0.4098 -0.5479 0.2339 71PHE HN 1081 6.273 5.346 11.972 -1.2049 -0.1937 1.4980 71PHE CA 1082 6.278 5.450 11.799 0.0639 -0.7555 0.4066 71PHE HA 1083 6.366 5.506 11.773 -0.8937 0.0637 -1.1744 71PHE CB 1084 6.309 5.310 11.740 0.0918 0.4172 0.0797 71PHE HB1 1085 6.342 5.315 11.634 2.3519 0.8879 0.7552 71PHE HB2 1086 6.395 5.274 11.801 2.3965 4.9660 -0.0100 71PHE CG 1087 6.196 5.205 11.759 0.0610 -0.1482 0.9626 71PHE CD1 1088 6.190 5.130 11.874 -0.3415 0.4543 0.3853 71PHE HD1 1089 6.247 5.147 11.964 1.2248 1.3189 -0.7131 71PHE CE1 1090 6.123 5.008 11.884 0.3101 0.1781 0.5183 71PHE HE1 1091 6.126 4.952 11.976 -1.9734 -0.7389 0.1016 71PHE CZ 1092 6.040 4.971 11.774 0.0936 -0.2117 -0.0839 71PHE HZ 1093 5.982 4.880 11.769 0.9147 -0.7138 -0.6244 71PHE CD2 1094 6.116 5.160 11.648 -0.5546 -0.0263 -0.9143 71PHE HD2 1095 6.126 5.212 11.553 0.3722 -3.4305 -2.8743 71PHE CE2 1096 6.037 5.049 11.659 0.2112 -0.1930 0.3514 71PHE HE2 1097 5.962 5.018 11.588 -0.8601 -0.6127 1.6172 71PHE C 1098 6.161 5.509 11.720 0.3375 -0.0469 -0.3155 71PHE O 1099 6.044 5.482 11.757 -0.3112 -0.5320 -0.0418 72ASN N 1100 6.188 5.584 11.611 -0.4954 -0.0732 -0.3750 72ASN HN 1101 6.276 5.589 11.563 -1.0440 1.5529 -1.3124 72ASN CA 1102 6.085 5.657 11.537 -0.5846 0.3335 -0.9629 72ASN HA 1103 6.048 5.731 11.606 1.4061 -0.8734 1.5371 72ASN CB 1104 6.145 5.735 11.414 -0.3263 0.0134 -0.4759 72ASN HB1 1105 6.069 5.800 11.366 0.3314 -0.6467 -2.5180 72ASN HB2 1106 6.230 5.794 11.456 0.3348 -1.0491 -0.2919 72ASN CG 1107 6.211 5.653 11.307 0.4579 0.0133 -0.1768 72ASN OD1 1108 6.295 5.563 11.332 0.4513 -0.2742 -0.5727 72ASN ND2 1109 6.176 5.672 11.177 -0.0264 0.2972 0.2187 72ASN HD21 1110 6.104 5.740 11.163 1.2633 1.7474 0.3430 72ASN HD22 1111 6.197 5.603 11.109 0.0992 -1.0670 1.5786 72ASN C 1112 5.960 5.574 11.494 0.0202 -0.0703 -0.0088 72ASN O 1113 5.852 5.631 11.480 0.2442 0.8585 -0.6698 73GLU N 1114 5.968 5.439 11.470 -0.3187 0.3616 0.0704 73GLU HN 1115 6.060 5.403 11.478 -0.2294 0.5426 -0.1431 73GLU CA 1116 5.860 5.355 11.414 0.0934 0.0652 0.1291 73GLU HA 1117 5.788 5.419 11.364 1.5341 1.0244 -0.7994 73GLU CB 1118 5.923 5.256 11.313 0.4735 -0.3249 -0.1527 73GLU HB1 1119 5.848 5.183 11.276 0.6901 -0.8703 0.4599 73GLU HB2 1120 6.013 5.202 11.351 0.1136 -1.0395 -0.2972 73GLU CG 1121 5.973 5.328 11.189 0.8733 0.1322 0.1157 73GLU HG1 1122 5.877 5.367 11.151 -0.0953 -2.3069 -0.1464 73GLU HG2 1123 6.039 5.416 11.200 -0.0538 0.9107 -0.4009 73GLU CD 1124 6.032 5.236 11.081 0.2440 0.5661 0.2343 73GLU OE1 1125 5.965 5.154 11.017 -0.5430 0.4916 -0.6938 73GLU OE2 1126 6.156 5.235 11.076 -0.3692 0.1282 0.4511 73GLU C 1127 5.784 5.276 11.520 -0.6358 -0.2981 0.0421 73GLU O 1128 5.711 5.184 11.490 -0.4980 0.5001 0.3884 74GLN N 1129 5.812 5.308 11.647 -0.1152 -0.4678 0.3314 74GLN HN 1130 5.877 5.380 11.670 -1.3887 0.1170 2.4039 74GLN CA 1131 5.758 5.247 11.767 0.5173 -0.5590 0.2297 74GLN HA 1132 5.786 5.143 11.759 -3.1611 -1.7712 1.0524 74GLN CB 1133 5.814 5.308 11.899 0.1944 -0.2662 -0.2400 74GLN HB1 1134 5.925 5.298 11.900 0.2348 0.1759 0.5626 74GLN HB2 1135 5.785 5.415 11.885 -1.0583 -0.2895 1.7973 74GLN CG 1136 5.751 5.273 12.031 -0.3843 -0.0631 -0.4074 74GLN HG1 1137 5.815 5.318 12.110 -1.9336 1.7988 -0.1446 74GLN HG2 1138 5.648 5.310 12.048 -0.4848 -1.0372 1.3715 74GLN CD 1139 5.743 5.127 12.064 -0.9385 0.2275 -0.1880 74GLN OE1 1140 5.634 5.066 12.075 -0.1096 0.1831 0.0432 74GLN NE2 1141 5.865 5.060 12.080 -0.4615 -0.6440 -0.2261 74GLN HE21 1142 5.950 5.103 12.049 -0.5718 0.3622 0.7946 74GLN HE22 1143 5.872 4.969 12.121 1.7973 -0.3504 0.1511 74GLN C 1144 5.603 5.235 11.771 0.0655 0.2412 -0.4759 74GLN O 1145 5.547 5.131 11.801 0.1380 0.0922 -0.2082 75LEU N 1146 5.529 5.348 11.746 0.0764 -0.0380 0.2705 75LEU HN 1147 5.584 5.425 11.714 -1.3630 0.4148 -1.2657 75LEU CA 1148 5.388 5.370 11.772 0.5154 0.2531 -0.1766 75LEU HA 1149 5.357 5.307 11.854 0.6715 0.5116 0.0861 75LEU CB 1150 5.367 5.518 11.821 -0.0172 0.4278 0.3070 75LEU HB1 1151 5.410 5.582 11.742 -1.1715 2.9376 1.6177 75LEU HB2 1152 5.257 5.534 11.831 0.2253 1.6931 1.1667 75LEU CG 1153 5.441 5.552 11.952 -0.3633 1.0307 -0.5777 75LEU HG 1154 5.548 5.522 11.948 0.1119 2.5542 0.0539 75LEU CD1 1155 5.432 5.704 11.977 -0.1902 -0.0576 -0.0998 75LEU HD11 1156 5.335 5.755 11.964 0.4768 1.1645 -0.4243 75LEU HD12 1157 5.462 5.720 12.083 2.5148 -1.1504 -0.6056 75LEU HD13 1158 5.506 5.753 11.911 -1.6477 -0.6997 -2.3014 75LEU CD2 1159 5.376 5.477 12.068 -0.1689 0.2600 -0.2532 75LEU HD21 1160 5.412 5.510 12.168 0.8832 0.2033 -0.6052 75LEU HD22 1161 5.266 5.492 12.061 -0.4665 -1.5720 0.0704 75LEU HD23 1162 5.396 5.369 12.055 -1.8453 -0.2303 0.8764 75LEU C 1163 5.297 5.341 11.646 -0.4752 -0.1647 0.4615 75LEU O 1164 5.178 5.361 11.644 -0.0860 -0.1387 -0.0073 76GLU N 1165 5.360 5.303 11.532 0.1798 0.3342 -0.4645 76GLU HN 1166 5.459 5.287 11.528 0.0484 -0.8911 0.5736 76GLU CA 1167 5.291 5.283 11.410 -0.4735 -0.0133 -1.0397 76GLU HA 1168 5.220 5.364 11.401 -1.8824 -0.9163 1.1690 76GLU CB 1169 5.401 5.281 11.304 1.0676 0.4272 0.1131 76GLU HB1 1170 5.348 5.236 11.218 -1.2016 -0.6892 1.9841 76GLU HB2 1171 5.477 5.204 11.332 1.6528 1.0811 0.3721 76GLU CG 1172 5.473 5.420 11.270 0.3194 0.5059 0.3302 76GLU HG1 1173 5.566 5.432 11.329 1.8931 0.2106 -1.9675 76GLU HG2 1174 5.497 5.432 11.162 2.4735 -0.3777 0.6619 76GLU CD 1175 5.395 5.545 11.303 -0.6970 -0.1029 -0.5372 76GLU OE1 1176 5.454 5.639 11.368 0.4172 -0.5668 -0.4295 76GLU OE2 1177 5.282 5.565 11.246 0.2683 -0.0065 -0.0295 76GLU C 1178 5.217 5.153 11.419 -0.1990 -0.0152 0.6505 76GLU O 1179 5.244 5.067 11.505 -0.9401 -0.2587 0.1644 77ASN N 1180 5.120 5.134 11.326 0.1343 -0.8725 0.4222 77ASN HN 1181 5.098 5.211 11.266 -2.0508 0.3344 2.6161 77ASN CA 1182 5.025 5.024 11.302 -0.8018 0.1683 0.2146 77ASN HA 1183 5.003 4.991 11.403 1.1683 1.2161 1.0469 77ASN CB 1184 4.894 5.078 11.247 0.1606 0.0145 0.0567 77ASN HB1 1185 4.811 5.006 11.268 -0.0116 0.4925 1.0747 77ASN HB2 1186 4.874 5.164 11.314 1.8798 -1.1543 2.2120 77ASN CG 1187 4.906 5.124 11.104 1.0290 0.6486 0.3209 77ASN OD1 1188 5.011 5.141 11.048 0.1212 -0.2991 -0.2223 77ASN ND2 1189 4.785 5.131 11.041 0.0571 -0.5639 -0.0484 77ASN HD21 1190 4.708 5.087 11.087 -0.4301 -0.3420 -0.6365 77ASN HD22 1191 4.776 5.172 10.950 -2.0423 0.8486 0.7076 77ASN C 1192 5.101 4.910 11.218 -0.3960 -0.0785 -0.1654 77ASN O 1193 5.226 4.904 11.223 -0.4974 -0.3243 -0.1655 1BGLCN C1 1194 7.600 5.679 12.791 -0.2917 -0.1335 -0.1165 1BGLCN H1 1195 7.562 5.576 12.771 -1.2239 0.1934 -0.0598 1BGLCN C5 1196 7.792 5.597 12.884 0.7619 0.0836 -0.0954 1BGLCN H5 1197 7.749 5.501 12.848 -0.0792 0.1394 0.7351 1BGLCN O5 1198 7.677 5.672 12.910 0.3608 0.2232 0.2001 1BGLCN C2 1199 7.669 5.721 12.658 0.0281 0.0720 1.1187 1BGLCN H2 1200 7.705 5.826 12.657 -1.6282 0.6713 0.1775 1BGLCN N 1201 7.589 5.681 12.546 0.6690 -0.0432 0.3179 1BGLCN HN 1202 7.559 5.586 12.548 1.5347 -0.3079 1.0874 1BGLCN C 1203 7.550 5.769 12.454 -0.8307 -0.5884 -0.6934 1BGLCN O 1204 7.590 5.887 12.450 0.2033 -0.7294 0.7276 1BGLCN CT 1205 7.479 5.702 12.346 0.2616 -0.3672 -0.2297 1BGLCN HT1 1206 7.552 5.676 12.267 1.6815 0.7249 0.6633 1BGLCN HT2 1207 7.402 5.774 12.312 -1.5806 -1.7299 0.8738 1BGLCN HT3 1208 7.420 5.614 12.378 -1.8759 -0.2501 -3.3738 1BGLCN C3 1209 7.793 5.632 12.636 0.3203 -0.5043 0.0806 1BGLCN H3 1210 7.765 5.526 12.616 0.5379 -0.4434 -0.5825 1BGLCN O3 1211 7.876 5.679 12.524 0.5393 0.0566 0.1394 1BGLCN HO3 1212 7.964 5.639 12.527 0.2054 -0.6713 0.3625 1BGLCN C4 1213 7.877 5.638 12.770 -0.9445 -0.2997 0.0204 1BGLCN H4 1214 7.925 5.738 12.784 3.5240 -2.3921 1.5472 1BGLCN O4 1215 7.984 5.544 12.767 0.1495 -0.7360 0.2189 1BGLCN C6 1216 7.869 5.593 13.014 -0.1160 -0.1863 0.4841 1BGLCN H61 1217 7.961 5.532 13.022 -1.0951 -1.5551 1.9961 1BGLCN H62 1218 7.895 5.700 13.024 -0.3176 -0.2392 1.8732 1BGLCN O6 1219 7.785 5.548 13.114 0.1713 0.0200 0.3044 2BGLCN C1 1220 8.109 5.597 12.731 -0.6943 -0.7911 -0.1964 2BGLCN H1 1221 8.122 5.698 12.774 -0.8098 -0.2272 -1.4423 2BGLCN C5 1222 8.242 5.636 12.535 0.0310 -0.2726 -0.1047 2BGLCN H5 1223 8.235 5.742 12.568 -1.6005 -0.3161 -0.2109 2BGLCN O5 1224 8.120 5.588 12.585 0.1382 0.1110 0.3166 2BGLCN C2 1225 8.215 5.495 12.780 -0.3047 -0.2996 -0.1405 2BGLCN H2 1226 8.197 5.400 12.725 0.3704 -0.3105 -0.3529 2BGLCN N 1227 8.203 5.471 12.924 0.5427 0.4247 0.5786 2BGLCN HN 1228 8.205 5.375 12.949 1.4654 0.4324 0.5556 2BGLCN C 1229 8.229 5.563 13.017 -0.1947 0.0863 0.0052 2BGLCN O 1230 8.248 5.682 12.997 1.0401 -0.6092 0.7134 2BGLCN CT 1231 8.237 5.520 13.163 0.1283 -0.0397 -0.3312 2BGLCN HT1 1232 8.292 5.596 13.223 -0.3297 -0.8937 1.2174 2BGLCN HT2 1233 8.278 5.417 13.165 0.4185 0.0789 -0.1383 2BGLCN HT3 1234 8.133 5.516 13.201 0.1241 2.2316 0.0666 2BGLCN C3 1235 8.354 5.540 12.737 0.5790 0.0454 0.1594 2BGLCN H3 1236 8.379 5.630 12.797 0.6875 0.5179 -0.5818 2BGLCN O3 1237 8.450 5.444 12.776 0.0715 0.3338 -0.0877 2BGLCN HO3 1238 8.535 5.485 12.791 -2.0003 4.6107 1.8610 2BGLCN C4 1239 8.355 5.558 12.588 0.2859 0.1077 -0.4919 2BGLCN H4 1240 8.346 5.456 12.544 -1.2904 0.0430 -0.0590 2BGLCN O4 1241 8.473 5.608 12.531 0.0598 -0.4276 -0.4453 2BGLCN HO4 1242 8.515 5.533 12.490 1.6714 0.2118 -0.0500 2BGLCN C6 1243 8.238 5.636 12.380 0.3842 0.8579 -0.1139 2BGLCN H61 1244 8.334 5.668 12.335 0.3957 1.1438 0.1120 2BGLCN H62 1245 8.223 5.531 12.346 -2.1039 1.0506 0.2084 2BGLCN O6 1246 8.144 5.721 12.311 -0.2620 0.1564 0.1056 2BGLCN HO6 1247 8.071 5.671 12.274 0.2641 -1.1220 0.7312 3AFUC C1 1248 7.842 5.540 13.244 0.2910 -0.2361 -0.2010 3AFUC H1 1249 7.921 5.616 13.263 0.5158 -0.9101 1.7448 3AFUC C5 1250 7.781 5.312 13.241 -1.5118 -0.3995 0.1568 3AFUC H5 1251 7.737 5.324 13.140 -1.8126 -3.1518 -0.1124 3AFUC O5 1252 7.886 5.406 13.264 -0.0867 -0.0650 0.0084 3AFUC C2 1253 7.740 5.571 13.353 0.1621 -0.2382 0.2734 3AFUC H2 1254 7.788 5.554 13.453 0.0262 -0.9040 0.2342 3AFUC O2 1255 7.691 5.705 13.347 0.1193 -0.1819 0.2281 3AFUC HO2 1256 7.687 5.733 13.439 -0.4442 0.5573 -0.0140 3AFUC C3 1257 7.625 5.474 13.345 -0.5128 -0.1117 0.5878 3AFUC H3 1258 7.563 5.498 13.256 3.1224 1.1448 -1.8487 3AFUC O3 1259 7.529 5.506 13.443 0.2709 0.4823 0.1533 3AFUC HO3 1260 7.573 5.510 13.529 -0.0719 -2.4385 0.5593 3AFUC C4 1261 7.669 5.330 13.347 -0.4380 -0.2774 0.0027 3AFUC H4 1262 7.581 5.270 13.313 -1.4220 2.4395 -2.7189 3AFUC O4 1263 7.708 5.298 13.476 0.1569 -0.3640 -0.2983 3AFUC HO4 1264 7.665 5.215 13.501 -1.9435 1.0929 1.2685 3AFUC C6 1265 7.843 5.168 13.248 0.9316 -0.0783 0.1899 3AFUC H61 1266 7.898 5.146 13.342 1.7870 0.0386 -0.2718 3AFUC H62 1267 7.920 5.157 13.169 0.6047 0.3963 -0.1984 3AFUC H63 1268 7.764 5.093 13.224 0.4263 -0.0187 1.5817 1DSPA P 1269 5.134 4.567 9.542 -0.0322 0.3713 0.1840 1DSPA O13 1270 5.062 4.524 9.668 0.0927 0.1700 0.4214 1DSPA O14 1271 5.283 4.563 9.551 0.4432 0.3600 -0.2893 1DSPA O12 1272 5.097 4.721 9.507 0.1810 -0.3417 0.3595 1DSPA C12 1273 4.912 4.770 9.346 0.0156 0.3256 0.3135 1DSPA H2 1274 4.928 4.668 9.303 2.4605 0.8404 -0.1375 1DSPA O2 1275 4.989 4.861 9.256 -0.2907 0.4222 -0.6279 1DSPA HO2 1276 5.000 4.828 9.167 3.6886 -0.6816 0.0888 1DSPA C13 1277 4.766 4.812 9.337 -0.1614 0.0067 -0.6801 1DSPA H3 1278 4.709 4.751 9.410 1.6614 2.0679 2.7148 1DSPA OI3 1279 4.718 4.786 9.196 -0.5638 -0.0807 -0.4279 1DSPA HOI3 1280 4.672 4.702 9.189 -2.7347 1.0564 -0.7407 1DSPA C14 1281 4.746 4.950 9.377 -0.0017 0.3456 -0.2039 1DSPA H4 1282 4.785 5.011 9.294 -0.3913 1.1066 0.1642 1DSPA O4 1283 4.609 4.978 9.386 0.2562 0.1578 0.2399 1DSPA HO4 1284 4.574 4.991 9.298 -2.0672 0.6759 1.1518 1DSPA C15 1285 4.819 4.986 9.505 0.9079 -0.0595 0.1664 1DSPA H5 1286 4.745 4.954 9.581 -0.5118 -0.5536 -1.3555 1DSPA O5 1287 4.846 5.126 9.530 0.3726 -0.1379 -0.6982 1DSPA HO5 1288 4.909 5.150 9.462 -0.6351 -0.1245 -1.6543 1DSPA C16 1289 4.942 4.903 9.558 0.3003 -0.2053 -0.4013 1DSPA H6 1290 5.029 4.963 9.522 1.6486 -1.1674 1.0816 1DSPA O6 1291 4.946 4.881 9.701 -0.0602 -0.4289 0.3823 1DSPA C11 1292 4.962 4.769 9.488 0.0029 0.3519 0.3091 1DSPA H1 1293 4.888 4.699 9.533 0.2374 -1.6557 -2.1661 1DSPA O11 1294 5.077 4.486 9.422 0.2232 -0.3976 -0.5919 1DSPA C1 1295 5.154 4.432 9.316 -0.2976 -0.2178 -0.2387 1DSPA HA 1296 5.115 4.334 9.280 -1.5726 -0.5204 1.8110 1DSPA HB 1297 5.258 4.417 9.352 -0.5508 -0.2473 0.4908 1DSPA C2 1298 5.171 4.523 9.189 -0.5056 0.8057 0.1118 1DSPA HS 1299 5.174 4.629 9.225 -0.9865 1.4555 -1.6593 1DSPA O21 1300 5.052 4.517 9.114 0.7664 -0.1301 -0.3804 1DSPA C21 1301 5.024 4.612 9.026 -0.4025 0.1015 0.0036 1DSPA O22 1302 5.065 4.725 9.036 -0.2444 -0.9286 0.1648 1DSPA C22 1303 4.909 4.555 8.936 -0.3006 0.4109 0.3034 1DSPA H2R 1304 4.808 4.601 8.951 0.1755 2.1346 -1.3462 1DSPA H2S 1305 4.900 4.447 8.959 -1.7642 0.4356 -0.0433 1DSPA C3 1306 5.292 4.490 9.107 0.0223 -0.0422 0.1188 1DSPA HX 1307 5.286 4.379 9.100 -0.4303 -0.1236 1.5239 1DSPA HY 1308 5.382 4.526 9.160 -1.2478 2.5277 0.7058 1DSPA O31 1309 5.275 4.534 8.969 0.2940 -0.0035 0.2816 1DSPA C31 1310 5.350 4.631 8.925 0.1407 -0.4716 -0.2051 1DSPA O32 1311 5.437 4.689 8.989 -0.4139 -0.1357 -0.6546 1DSPA C32 1312 5.301 4.694 8.795 -0.8130 0.0592 0.6820 1DSPA H2X 1313 5.363 4.785 8.777 2.1656 -2.3289 -2.6773 1DSPA H2Y 1314 5.199 4.736 8.804 0.0018 2.0964 0.9920 1DSPA C23 1315 4.931 4.571 8.787 0.1118 -0.2233 -0.4158 1DSPA H3R 1316 4.868 4.495 8.735 -0.4459 0.7599 -1.2130 1DSPA H3S 1317 5.036 4.540 8.769 -0.4735 -2.9935 0.3580 1DSPA C24 1318 4.895 4.709 8.734 -0.0280 -0.1258 -0.2872 1DSPA H4R 1319 4.969 4.781 8.777 -1.4109 0.9073 0.4471 1DSPA H4S 1320 4.797 4.740 8.776 -0.9787 0.0333 -2.4628 1DSPA C25 1321 4.886 4.698 8.581 0.5121 -0.0988 -0.1166 1DSPA H5R 1322 4.800 4.634 8.554 0.6354 -0.3687 0.1158 1DSPA H5S 1323 4.979 4.653 8.542 1.7127 2.4067 -0.3470 1DSPA C26 1324 4.881 4.835 8.514 0.8520 0.5372 0.7679 1DSPA H6R 1325 4.979 4.885 8.526 1.5533 -1.1169 2.2994 1DSPA H6S 1326 4.805 4.903 8.556 -0.5644 0.2335 -1.1258 1DSPA C27 1327 4.855 4.824 8.359 -0.0482 0.2325 -0.1003 1DSPA H7R 1328 4.887 4.917 8.307 0.2349 -0.4894 -1.2779 1DSPA H7S 1329 4.753 4.813 8.317 -0.1892 3.6011 -0.9152 1DSPA C28 1330 4.955 4.727 8.298 -0.7285 -0.4186 -0.0379 1DSPA H8R 1331 4.945 4.622 8.332 -4.1128 0.4035 1.9049 1DSPA H8S 1332 5.056 4.759 8.332 -0.6481 -0.0423 -0.6082 1DSPA C29 1333 4.967 4.718 8.143 0.3165 -0.4226 0.9309 1DSPA H9R 1334 5.046 4.644 8.121 -1.1363 -1.7692 0.0162 1DSPA H9S 1335 5.012 4.814 8.109 0.9557 -1.4327 -1.2110 1DSPA C210 1336 4.841 4.677 8.055 -0.3397 -0.0712 0.3969 1DSPA H10R 1337 4.778 4.769 8.059 2.6297 2.2007 -0.7835 1DSPA H10S 1338 4.790 4.594 8.107 -1.9086 -0.1251 -1.1273 1DSPA C211 1339 4.883 4.633 7.908 -0.0935 -0.3714 0.2285 1DSPA H11R 1340 4.794 4.576 7.872 0.0211 -1.8017 2.0425 1DSPA H11S 1341 4.972 4.568 7.917 -0.0736 -0.5148 -0.9022 1DSPA C212 1342 4.903 4.748 7.818 -0.4601 0.2854 0.2448 1DSPA H12R 1343 4.994 4.804 7.851 -0.0453 -0.6792 0.7678 1DSPA H12S 1344 4.814 4.814 7.826 -0.3522 0.4852 -0.1505 1DSPA C213 1345 4.926 4.707 7.673 -0.2556 -0.1336 -0.0192 1DSPA H13R 1346 4.846 4.635 7.644 1.2207 -2.3799 1.1592 1DSPA H13S 1347 5.018 4.645 7.674 -2.2632 -3.3626 -0.5154 1DSPA C214 1348 4.948 4.828 7.576 -0.2092 -0.1117 0.0879 1DSPA H14R 1349 5.048 4.869 7.599 0.4417 -0.6881 -1.5394 1DSPA H14S 1350 4.866 4.901 7.591 0.6497 0.7046 0.9447 1DSPA C215 1351 4.955 4.784 7.431 -0.1089 -0.0601 0.4397 1DSPA H15R 1352 4.863 4.729 7.400 0.6170 -0.5265 -1.0133 1DSPA H15S 1353 5.036 4.709 7.418 -1.5612 -1.3944 -1.8450 1DSPA C216 1354 4.984 4.898 7.332 0.0883 0.0558 0.4309 1DSPA H16R 1355 5.068 4.963 7.364 -0.9672 1.8196 -0.2360 1DSPA H16S 1356 4.896 4.965 7.326 -0.7001 -0.8930 1.2607 1DSPA C217 1357 5.018 4.845 7.190 -0.1975 -0.7368 -0.0744 1DSPA H17R 1358 4.943 4.764 7.176 -0.1829 -0.5374 -1.5043 1DSPA H17S 1359 5.120 4.806 7.174 -0.3324 -0.8758 -0.6182 1DSPA C218 1360 4.997 4.959 7.085 0.6351 -0.0228 -0.0797 1DSPA H18R 1361 4.899 5.011 7.094 1.4464 1.2030 2.7034 1DSPA H18S 1362 5.008 4.908 6.986 0.4183 0.1898 -0.2152 1DSPA H18T 1363 5.071 5.042 7.086 -0.6234 1.1743 -1.1279 1DSPA C33 1364 5.315 4.605 8.672 -0.3395 0.8523 -0.3293 1DSPA H3X 1365 5.244 4.520 8.685 1.0302 0.0510 2.9399 1DSPA H3Y 1366 5.413 4.553 8.670 -2.0237 -2.6846 -0.1948 1DSPA C34 1367 5.317 4.681 8.537 0.1278 -0.1861 0.8385 1DSPA H4X 1368 5.372 4.776 8.550 -0.0461 0.6728 -3.4168 1DSPA H4Y 1369 5.214 4.717 8.516 1.0949 0.9794 -2.4392 1DSPA C35 1370 5.360 4.596 8.414 -0.5766 -0.1793 -0.6290 1DSPA H5X 1371 5.288 4.511 8.403 0.4989 -1.4680 1.5766 1DSPA H5Y 1372 5.454 4.544 8.442 0.1172 1.0574 -0.5961 1DSPA C36 1373 5.361 4.692 8.287 0.4165 -0.2565 -0.2620 1DSPA H6X 1374 5.466 4.730 8.287 0.3166 0.0257 0.2687 1DSPA H6Y 1375 5.289 4.775 8.303 0.6205 -0.3158 1.0264 1DSPA C37 1376 5.319 4.615 8.159 -0.0704 0.2318 0.3867 1DSPA H7X 1377 5.221 4.562 8.165 -0.2140 0.1963 -1.5728 1DSPA H7Y 1378 5.389 4.530 8.148 1.2445 1.3717 -0.4013 1DSPA C38 1379 5.323 4.702 8.036 -0.1106 0.5996 0.8866 1DSPA H8X 1380 5.421 4.753 8.028 -0.0990 0.6391 1.2801 1DSPA H8Y 1381 5.245 4.781 8.045 -0.9556 0.0066 -0.7028 1DSPA C39 1382 5.297 4.623 7.908 -0.0101 0.3207 0.4701 1DSPA H9X 1383 5.198 4.574 7.915 0.8484 -1.3011 2.0865 1DSPA H9Y 1384 5.376 4.545 7.906 0.5362 0.7306 -3.5615 1DSPA C310 1385 5.300 4.699 7.774 0.4699 -0.0860 -0.5936 1DSPA H10X 1386 5.396 4.752 7.754 -0.2207 0.9009 -1.4184 1DSPA H10Y 1387 5.227 4.783 7.779 1.4410 0.9412 -2.5813 1DSPA C311 1388 5.268 4.605 7.663 -0.1217 -0.3818 0.8238 1DSPA H11X 1389 5.229 4.660 7.575 -2.0125 0.2171 1.9873 1DSPA H11Y 1390 5.188 4.537 7.698 0.6389 -0.3559 2.7423 1DSPA C312 1391 5.397 4.527 7.630 -0.2128 0.4052 -0.0309 1DSPA H12X 1392 5.429 4.477 7.723 -0.8968 1.3303 0.7216 1DSPA H12Y 1393 5.472 4.609 7.622 0.4038 -0.0957 0.5692 1DSPA C313 1394 5.397 4.448 7.501 -0.7273 -0.1650 0.5534 1DSPA H13X 1395 5.393 4.517 7.414 1.7407 0.3987 0.7950 1DSPA H13Y 1396 5.306 4.386 7.501 -2.0691 1.7224 0.2672 1DSPA C314 1397 5.526 4.364 7.498 -0.2102 0.3169 -0.4256 1DSPA H14X 1398 5.501 4.293 7.579 1.6554 0.4494 0.3193 1DSPA H14Y 1399 5.614 4.428 7.522 -1.2982 1.1705 1.5253 1DSPA C315 1400 5.568 4.296 7.370 0.3738 -0.2859 0.0726 1DSPA H15X 1401 5.508 4.205 7.352 -0.3941 0.3881 -0.8572 1DSPA H15Y 1402 5.674 4.269 7.392 0.1477 -0.5835 0.8301 1DSPA C316 1403 5.558 4.394 7.247 0.4624 -0.7209 0.5733 1DSPA H16X 1404 5.613 4.488 7.266 -0.2368 -0.1279 -0.2880 1DSPA H16Y 1405 5.451 4.421 7.235 0.8696 0.7836 0.1867 1DSPA C317 1406 5.602 4.317 7.119 0.3459 0.1096 -0.1536 1DSPA H17X 1407 5.539 4.366 7.041 -0.4989 0.6737 0.8577 1DSPA H17Y 1408 5.568 4.213 7.132 0.8568 0.1223 1.5232 1DSPA C318 1409 5.750 4.326 7.087 -0.2942 0.3441 0.6964 1DSPA H18X 1410 5.801 4.286 7.178 0.3869 0.0728 0.2078 1DSPA H18Y 1411 5.780 4.433 7.076 0.8871 0.1295 1.5583 1DSPA H18Z 1412 5.778 4.257 7.004 2.9485 2.6056 -0.2968 2AGLCN C1 1413 5.064 4.935 9.741 -0.7964 -0.0623 -0.0632 2AGLCN H1 1414 5.148 4.904 9.676 -1.9318 -2.0129 -0.6705 2AGLCN C5 1415 4.962 5.132 9.838 -0.0921 0.0014 0.1322 2AGLCN H5 1416 4.866 5.106 9.790 0.4451 0.2566 -1.1307 2AGLCN O5 1417 5.062 5.074 9.749 -0.0363 -0.1860 -0.3168 2AGLCN C2 1418 5.095 4.879 9.883 0.5782 0.1077 0.5755 2AGLCN H2 1419 5.190 4.928 9.914 -0.0930 2.3792 -0.7456 2AGLCN N 1420 5.121 4.734 9.887 0.4136 0.3044 0.8927 2AGLCN HN1 1421 5.092 4.707 9.983 -0.1561 3.9434 1.8809 2AGLCN HN2 1422 5.216 4.701 9.862 -0.3176 -1.1526 -0.1256 2AGLCN HN3 1423 5.059 4.688 9.817 -1.2890 1.5516 1.5178 2AGLCN C3 1424 4.976 4.920 9.972 -0.1039 -0.7431 -0.3714 2AGLCN H3 1425 4.881 4.881 9.932 -0.8696 0.6764 -0.0226 2AGLCN O3 1426 4.989 4.875 10.105 -0.3218 0.0442 -0.0747 2AGLCN HO3 1427 4.901 4.872 10.144 0.4935 1.5736 2.1516 2AGLCN C4 1428 4.970 5.073 9.974 0.1509 -0.2994 0.2152 2AGLCN H4 1429 5.066 5.106 10.020 -1.2123 1.4912 1.9455 2AGLCN O4 1430 4.871 5.133 10.061 -0.0879 -0.4048 -0.0786 2AGLCN C6 1431 4.987 5.282 9.828 0.3952 1.1730 0.1673 2AGLCN H61 1432 4.893 5.334 9.856 -1.3943 -0.7170 -1.9409 2AGLCN H62 1433 5.000 5.314 9.722 0.3171 -2.4836 -1.0831 2AGLCN O6 1434 5.099 5.319 9.911 0.5995 -0.0924 -0.0297 2AGLCN HO6 1435 5.178 5.286 9.867 -0.5810 -0.8838 -1.6771 3AMAN C1 1436 4.745 5.076 10.044 0.1039 -0.1895 -0.6675 3AMAN H1 1437 4.725 5.033 9.944 -0.7149 0.1560 -0.6561 3AMAN C5 1438 4.738 5.018 10.274 -0.8452 -0.0510 -0.2042 3AMAN H5 1439 4.838 5.064 10.287 -0.8181 -0.0875 -0.2821 3AMAN O5 1440 4.727 4.966 10.142 0.0583 -0.4398 -0.2727 3AMAN C2 1441 4.640 5.185 10.078 0.2401 -0.1084 -0.2355 3AMAN H2 1442 4.650 5.258 9.994 -0.4870 0.2007 -0.0553 3AMAN O2 1443 4.508 5.132 10.078 0.5596 0.3480 0.2165 3AMAN O2A 1444 4.533 5.098 9.818 0.4065 -0.2334 -0.3898 3AMAN O2C 1445 4.378 4.948 9.964 1.0416 -0.5416 -0.5871 3AMAN N2 1446 4.283 5.321 10.186 0.1725 -0.0553 -0.1618 3AMAN HN21 1447 4.382 5.291 10.188 0.5887 1.3089 1.8931 3AMAN HN22 1448 4.229 5.240 10.224 1.0501 -1.1418 -1.1492 3AMAN HN23 1449 4.279 5.401 10.251 0.9077 0.2281 -0.4521 3AMAN C25 1450 4.227 5.370 10.064 -0.4604 0.1878 0.5901 3AMAN H25A 1451 4.225 5.480 10.064 -2.7198 0.2193 2.8276 3AMAN H25B 1452 4.123 5.337 10.050 0.4723 -2.3895 -0.9107 3AMAN C24 1453 4.308 5.322 9.946 -0.1988 -0.2502 0.1835 3AMAN H24A 1454 4.414 5.353 9.956 -0.0957 0.0878 -1.5329 3AMAN H24B 1455 4.271 5.376 9.856 -0.8980 -0.6116 0.2449 3AMAN O2B 1456 4.304 5.183 9.920 -0.1168 0.2078 -0.3034 3AMAN P2A 1457 4.437 5.084 9.936 0.5872 -0.5387 0.2457 3AMAN C3 1458 4.658 5.248 10.214 -0.1703 -0.1441 -0.2196 3AMAN H3 1459 4.760 5.292 10.220 -0.5922 1.1117 -1.7092 3AMAN O3 1460 4.570 5.350 10.256 0.3800 0.6911 -0.1924 3AMAN HO3 1461 4.629 5.402 10.311 2.1690 -1.8990 0.5169 3AMAN C4 1462 4.651 5.138 10.317 -0.1329 0.2913 -0.9447 3AMAN H4 1463 4.550 5.096 10.332 0.9599 -1.7869 1.4864 3AMAN O4 1464 4.691 5.183 10.449 0.3321 0.0306 -0.3711 3AMAN HO4 1465 4.785 5.163 10.453 -0.1474 -2.3729 0.9765 3AMAN C6 1466 4.734 4.898 10.372 0.3878 -0.0781 -0.7561 3AMAN H61 1467 4.759 4.926 10.476 0.6707 -0.1330 -0.8092 3AMAN H62 1468 4.816 4.835 10.331 -0.8524 -0.8473 -2.1841 3AMAN O6 1469 4.612 4.831 10.363 0.5609 -0.0956 0.2185 4AMAN C1 1470 4.593 4.726 10.453 -1.6170 -0.1094 0.0741 4AMAN H1 1471 4.689 4.671 10.451 -1.1611 0.6360 -1.8965 4AMAN C5 1472 4.458 4.864 10.588 0.3155 0.6145 -0.4473 4AMAN H5 1473 4.498 4.953 10.535 -1.5266 2.0071 0.3598 4AMAN O5 1474 4.568 4.772 10.587 -0.2117 -0.2028 -0.0774 4AMAN C2 1475 4.476 4.645 10.412 -0.3340 -0.1701 -0.7113 4AMAN H2 1476 4.488 4.606 10.309 3.3653 -0.0572 -0.4746 4AMAN O2 1477 4.445 4.549 10.507 -0.0476 -0.3207 -0.2156 4AMAN C3 1478 4.358 4.740 10.399 0.0399 -0.2934 -0.3354 4AMAN H3 1479 4.379 4.822 10.327 -1.4152 1.5608 1.2481 4AMAN O3 1480 4.248 4.663 10.359 -0.3289 0.5043 -0.2532 4AMAN HO3 1481 4.207 4.623 10.436 1.9240 0.5703 1.0567 4AMAN C4 1482 4.334 4.798 10.536 0.0906 0.5676 -0.0856 4AMAN H4 1483 4.297 4.720 10.606 0.6764 1.6935 1.5441 4AMAN O4 1484 4.230 4.894 10.537 0.7966 -0.3408 0.1392 4AMAN HO4 1485 4.171 4.878 10.611 1.8117 1.8010 1.5262 4AMAN C6 1486 4.453 4.914 10.734 0.9087 0.6812 0.0279 4AMAN H61 1487 4.365 4.980 10.753 0.2768 -0.4604 1.1988 4AMAN H62 1488 4.541 4.976 10.761 0.1802 2.0688 -0.6218 4AMAN O6 1489 4.455 4.805 10.833 -0.3429 0.6734 -0.1884 4AMAN HO6 1490 4.540 4.762 10.841 -2.0019 -2.8093 0.8212 5AMAN C1 1491 4.534 4.438 10.516 -0.1665 0.2175 0.1835 5AMAN H1 1492 4.581 4.411 10.418 0.1614 4.8140 -1.1416 5AMAN C5 1493 4.593 4.513 10.736 -0.1604 -0.2676 0.1674 5AMAN H5 1494 4.521 4.597 10.727 -0.5979 -0.7507 -0.9981 5AMAN O5 1495 4.641 4.479 10.602 0.6003 0.1819 -0.4290 5AMAN C2 1496 4.454 4.318 10.575 0.5476 0.7014 -0.4689 5AMAN H2 1497 4.363 4.306 10.512 0.3200 -2.0680 0.2782 5AMAN O2 1498 4.532 4.196 10.574 -0.6728 -0.4101 -0.5210 5AMAN HO2 1499 4.472 4.121 10.570 -0.9538 -0.1462 -1.4012 5AMAN C3 1500 4.402 4.363 10.714 0.3475 0.2580 0.5989 5AMAN H3 1501 4.333 4.450 10.709 0.2937 0.1841 -0.0249 5AMAN O3 1502 4.330 4.255 10.776 0.1217 0.0141 0.0589 5AMAN HO3 1503 4.394 4.194 10.813 -0.4586 -0.5228 0.1967 5AMAN C4 1504 4.521 4.403 10.805 0.2564 -0.6473 -0.6422 5AMAN H4 1505 4.584 4.315 10.828 -0.5097 -0.7722 1.1167 5AMAN O4 1506 4.472 4.444 10.933 -0.3366 0.1268 -0.2995 5AMAN HO4 1507 4.540 4.459 10.999 -0.9730 -1.4077 0.7539 5AMAN C6 1508 4.716 4.552 10.816 -0.5329 -1.1004 -1.0350 5AMAN H61 1509 4.787 4.595 10.743 0.2328 -1.3399 -0.4461 5AMAN H62 1510 4.768 4.462 10.855 0.7214 0.6074 1.4377 5AMAN O6 1511 4.686 4.650 10.915 -0.5865 0.0757 -0.0057 5AMAN O6A 1512 4.731 4.753 11.141 -0.4904 -0.1415 -0.1489 5AMAN O6C 1513 4.642 4.508 11.127 0.0248 -0.1591 -0.0294 5AMAN N6 1514 5.029 4.816 11.165 0.5910 -0.0795 0.3238 5AMAN HN63 1515 4.930 4.825 11.164 0.5252 0.1074 2.6077 5AMAN C65 1516 5.086 4.713 11.092 -0.7826 -0.0524 -0.3097 5AMAN H65A 1517 5.147 4.644 11.155 -0.4616 0.6805 0.1888 5AMAN H65B 1518 5.159 4.759 11.022 -1.4514 -2.2025 -2.5568 5AMAN C64 1519 4.999 4.631 11.004 -0.1136 -0.0851 0.2059 5AMAN H64A 1520 5.068 4.554 10.964 1.6214 2.1292 -1.2782 5AMAN H64B 1521 4.960 4.696 10.922 -1.1900 -0.2638 0.5557 5AMAN O6B 1522 4.890 4.565 11.070 0.0477 0.1796 -0.3638 5AMAN P6A 1523 4.735 4.616 11.071 -0.4047 -0.2488 0.0973 78DOPC N 1524 4.585 5.384 9.419 0.4760 -0.1506 -0.0585 78DOPC C12 1525 4.669 5.291 9.339 -0.7010 -0.2057 0.6118 78DOPC H12A 1526 4.611 5.211 9.296 -0.1069 -0.9041 1.0705 78DOPC H12B 1527 4.748 5.249 9.400 -0.4601 0.2522 0.6196 78DOPC C13 1528 4.492 5.463 9.330 0.0570 0.9760 0.1211 78DOPC H13A 1529 4.421 5.528 9.378 0.9032 3.2894 -1.5315 78DOPC H13B 1530 4.556 5.503 9.252 -0.6688 -0.5218 -1.3142 78DOPC H13C 1531 4.428 5.400 9.269 0.4367 1.0337 -0.3487 78DOPC C14 1532 4.659 5.493 9.494 -0.4191 0.5556 0.4462 78DOPC H14A 1533 4.733 5.443 9.555 -0.7278 -3.0592 -1.7957 78DOPC H14B 1534 4.702 5.564 9.425 0.0961 -0.0027 0.1822 78DOPC H14C 1535 4.596 5.541 9.567 -1.4179 1.2238 -0.8238 78DOPC C15 1536 4.488 5.315 9.507 -0.0449 0.0372 -0.2935 78DOPC H15A 1537 4.429 5.387 9.562 1.7062 -0.1233 1.9123 78DOPC H15B 1538 4.531 5.252 9.583 -2.0404 -0.9659 0.0675 78DOPC H15C 1539 4.415 5.260 9.450 -1.5410 2.0298 -0.4030 78DOPC C11 1540 4.750 5.349 9.218 0.3344 0.1751 0.7689 78DOPC H11A 1541 4.792 5.263 9.161 -1.0620 0.0381 -0.0969 78DOPC H11B 1542 4.676 5.392 9.147 -0.7700 0.1117 1.8456 78DOPC P 1543 4.982 5.407 9.331 -0.0375 -0.1081 0.0845 78DOPC O13 1544 4.990 5.259 9.350 0.3896 -0.2473 0.0733 78DOPC O14 1545 5.004 5.489 9.451 -0.1790 0.5103 0.1293 78DOPC O12 1546 4.844 5.448 9.266 0.1748 -0.7317 0.1777 78DOPC O11 1547 5.088 5.452 9.223 -0.1690 0.5170 -0.3121 78DOPC C1 1548 5.085 5.566 9.138 -0.0524 0.3512 1.2483 78DOPC HA 1549 5.176 5.627 9.156 0.7834 -0.2067 -0.7382 78DOPC HB 1550 5.003 5.636 9.163 -2.3808 -1.5316 -0.6246 78DOPC C2 1551 5.056 5.525 8.989 -0.0355 0.2337 0.3633 78DOPC HS 1552 4.948 5.498 8.984 0.2292 -1.0855 1.2895 78DOPC O21 1553 5.150 5.424 8.945 -0.2269 0.0906 0.0572 78DOPC C21 1554 5.099 5.300 8.945 -0.2173 0.0454 0.0977 78DOPC O22 1555 4.980 5.275 8.959 0.4570 0.2652 0.0691 78DOPC C22 1556 5.211 5.205 8.915 0.1810 0.0589 1.0409 78DOPC H2R 1557 5.261 5.189 9.013 1.8268 3.5973 0.9246 78DOPC H2S 1558 5.279 5.264 8.850 -1.2847 1.3986 0.6731 78DOPC C3 1559 5.083 5.650 8.900 -0.4837 -0.4952 -0.2756 78DOPC HX 1560 5.193 5.667 8.904 -0.2071 -0.5490 -4.0569 78DOPC HY 1561 5.036 5.739 8.947 1.9223 1.3910 -1.2317 78DOPC O31 1562 5.020 5.641 8.768 -0.0792 0.1932 0.1495 78DOPC C31 1563 5.104 5.681 8.670 -0.2583 0.2194 -0.7912 78DOPC O32 1564 5.219 5.717 8.688 -0.2771 -0.0954 0.1395 78DOPC C32 1565 5.034 5.677 8.530 -0.0443 -0.4254 0.2865 78DOPC H2X 1566 4.957 5.597 8.524 -0.4163 -0.0623 0.1433 78DOPC H2Y 1567 4.989 5.776 8.504 1.0951 0.0529 0.0962 78DOPC C23 1568 5.167 5.083 8.831 0.6537 0.8660 0.6074 78DOPC H3R 1569 5.062 5.078 8.796 0.8605 -0.6125 0.1146 78DOPC H3S 1570 5.200 4.994 8.889 1.7251 -0.6644 -2.1372 78DOPC C24 1571 5.250 5.064 8.696 -0.1051 -0.4499 1.1323 78DOPC H4R 1572 5.232 4.961 8.660 1.4601 -0.8567 1.4681 78DOPC H4S 1573 5.358 5.081 8.716 0.4852 -1.7039 -0.8097 78DOPC C25 1574 5.183 5.164 8.596 0.0651 -0.1376 -0.4773 78DOPC H5R 1575 5.192 5.271 8.625 -2.3163 -0.4318 1.6943 78DOPC H5S 1576 5.074 5.142 8.599 0.4482 -2.1010 0.3020 78DOPC C26 1577 5.249 5.141 8.453 0.5227 -0.0279 -0.4332 78DOPC H6R 1578 5.271 5.035 8.427 2.1913 0.2049 -0.1171 78DOPC H6S 1579 5.347 5.193 8.448 1.4102 -1.3187 2.0531 78DOPC C27 1580 5.155 5.194 8.347 0.4364 -0.1944 0.0694 78DOPC H7R 1581 5.164 5.304 8.360 2.3387 -0.3730 0.5893 78DOPC H7S 1582 5.050 5.167 8.370 0.7753 -1.8931 -0.2375 78DOPC C28 1583 5.176 5.126 8.209 0.0295 -0.0399 -0.0321 78DOPC H8R 1584 5.156 5.020 8.235 1.7134 -0.4469 -0.2476 78DOPC H8S 1585 5.278 5.139 8.167 -0.2833 2.9004 -0.1084 78DOPC C29 1586 5.080 5.185 8.104 0.0607 -0.0240 -0.0750 78DOPC H9R 1587 4.999 5.249 8.140 2.4962 1.9979 2.2026 78DOPC C210 1588 5.075 5.155 7.974 -0.7064 0.2535 0.0992 78DOPC H10R 1589 4.992 5.196 7.913 -1.2852 0.1714 0.8174 78DOPC C211 1590 5.179 5.072 7.895 0.0384 -0.1358 0.3546 78DOPC H11R 1591 5.131 4.983 7.848 -0.0923 -0.3116 0.8215 78DOPC H11S 1592 5.249 5.024 7.966 2.2927 -0.3076 -1.8221 78DOPC C212 1593 5.259 5.152 7.795 -0.3699 -0.6129 -0.0313 78DOPC H12R 1594 5.320 5.225 7.852 0.1000 0.3168 -1.6654 78DOPC H12S 1595 5.197 5.214 7.727 1.2294 0.2628 -0.7538 78DOPC C213 1596 5.359 5.067 7.707 0.2833 0.2641 -0.2891 78DOPC H13R 1597 5.310 4.976 7.667 -2.8540 1.8543 -0.3614 78DOPC H13S 1598 5.447 5.032 7.766 -1.1318 0.4037 2.0357 78DOPC C214 1599 5.416 5.154 7.593 -0.2292 0.0355 -0.4503 78DOPC H14R 1600 5.493 5.095 7.540 2.2327 1.2870 1.5142 78DOPC H14S 1601 5.461 5.249 7.630 0.4000 -0.9691 1.5407 78DOPC C215 1602 5.312 5.190 7.490 -0.7269 -0.6619 0.0216 78DOPC H15R 1603 5.224 5.245 7.530 -1.4845 -1.0507 -1.0738 78DOPC H15S 1604 5.264 5.103 7.439 -1.6177 0.2428 -0.7403 78DOPC C216 1605 5.371 5.270 7.371 0.0977 0.0768 -0.2930 78DOPC H16R 1606 5.459 5.219 7.326 0.6820 0.8829 -0.0962 78DOPC H16S 1607 5.397 5.373 7.404 0.5522 -0.8215 2.4241 78DOPC C217 1608 5.271 5.288 7.261 1.0120 -0.1889 -0.2707 78DOPC H17R 1609 5.188 5.348 7.304 0.1951 0.3242 -2.4246 78DOPC H17S 1610 5.214 5.198 7.232 -0.5633 0.9626 -0.9352 78DOPC C218 1611 5.322 5.336 7.124 -0.6939 -0.5772 0.1825 78DOPC H18R 1612 5.365 5.252 7.066 -2.9236 -0.5478 -1.6201 78DOPC H18S 1613 5.403 5.411 7.142 0.2518 -1.3269 -0.8212 78DOPC H18T 1614 5.250 5.396 7.065 0.6881 1.4785 0.4651 78DOPC C33 1615 5.142 5.633 8.429 -0.5415 0.4171 -0.5904 78DOPC H3X 1616 5.196 5.542 8.463 2.8417 2.3402 -0.3178 78DOPC H3Y 1617 5.216 5.715 8.418 0.8272 -0.6005 0.6747 78DOPC C34 1618 5.079 5.601 8.295 -0.1332 -0.0995 0.1031 78DOPC H4X 1619 5.033 5.698 8.266 0.8764 0.0119 -1.2101 78DOPC H4Y 1620 4.999 5.525 8.298 -1.4050 1.2148 0.4589 78DOPC C35 1621 5.177 5.554 8.180 0.1151 0.1640 0.1645 78DOPC H5X 1622 5.199 5.445 8.186 -0.8905 0.0182 2.6477 78DOPC H5Y 1623 5.270 5.614 8.175 0.5000 -0.3109 1.2626 78DOPC C36 1624 5.108 5.570 8.050 0.1432 0.6649 -0.1822 78DOPC H6X 1625 5.017 5.506 8.054 0.7227 -0.2601 -1.2390 78DOPC H6Y 1626 5.079 5.677 8.038 2.1156 1.1121 -1.4312 78DOPC C37 1627 5.188 5.527 7.930 -0.6213 -0.1427 0.2967 78DOPC H7X 1628 5.282 5.585 7.926 -1.1347 0.6250 -1.7038 78DOPC H7Y 1629 5.215 5.420 7.946 1.4299 0.0383 -1.5117 78DOPC C38 1630 5.122 5.531 7.794 0.7260 -0.8771 -0.0061 78DOPC H8X 1631 5.023 5.483 7.790 1.1574 -1.9699 1.6562 78DOPC H8Y 1632 5.177 5.469 7.719 0.9680 -0.4422 -0.1965 78DOPC C39 1633 5.097 5.671 7.760 0.1586 -0.0778 -0.3824 78DOPC H9X 1634 5.055 5.732 7.842 -0.4414 -0.2399 -0.5619 78DOPC C310 1635 5.116 5.732 7.640 -0.2254 -0.3720 -0.2646 78DOPC H10X 1636 5.101 5.841 7.646 0.1681 -0.3552 0.4406 78DOPC C311 1637 5.172 5.678 7.516 0.0198 -0.4467 0.1660 78DOPC H11X 1638 5.089 5.658 7.446 -2.4201 0.1560 2.7341 78DOPC H11Y 1639 5.214 5.578 7.542 -0.6991 -0.6004 0.7768 78DOPC C312 1640 5.281 5.782 7.457 -1.0096 0.5090 -0.3560 78DOPC H12X 1641 5.358 5.795 7.536 -0.3472 0.0272 -0.9043 78DOPC H12Y 1642 5.232 5.878 7.431 0.2995 1.4333 0.4333 78DOPC C313 1643 5.358 5.739 7.328 0.1146 0.5986 -0.6473 78DOPC H13X 1644 5.444 5.808 7.316 -0.5568 2.0360 2.0742 78DOPC H13Y 1645 5.398 5.639 7.356 -2.3120 -0.4269 -0.6035 78DOPC C314 1646 5.279 5.724 7.193 0.3544 0.6280 0.5101 78DOPC H14X 1647 5.356 5.738 7.114 0.6838 -0.6835 0.5848 78DOPC H14Y 1648 5.237 5.622 7.186 0.2612 0.7216 -0.3919 78DOPC C315 1649 5.177 5.842 7.182 -0.0342 0.1561 0.0070 78DOPC H15X 1650 5.214 5.932 7.235 0.5416 -0.7080 1.1103 78DOPC H15Y 1651 5.086 5.807 7.236 -0.6493 2.9542 0.9314 78DOPC C316 1652 5.149 5.871 7.035 -0.1164 0.2479 -0.5832 78DOPC H16X 1653 5.237 5.897 6.972 -0.7561 2.5472 -0.6172 78DOPC H16Y 1654 5.119 5.771 6.995 -1.8516 0.3239 0.4156 78DOPC C317 1655 5.027 5.958 7.004 0.5630 0.1824 0.4960 78DOPC H17X 1656 4.939 5.904 7.044 0.4732 -1.4850 -1.7993 78DOPC H17Y 1657 5.027 6.059 7.049 0.2597 1.5664 -2.4091 78DOPC C318 1658 5.002 5.983 6.859 -0.7577 -0.5949 0.9924 78DOPC H18X 1659 4.896 6.016 6.856 -0.8665 -0.9465 0.8995 78DOPC H18Y 1660 5.066 6.062 6.814 -0.3572 -1.8983 -0.8715 78DOPC H18Z 1661 5.009 5.891 6.796 -0.3300 -0.9877 1.6052 79DOPC N 1662 4.397 4.097 9.429 -0.5628 -0.6655 -0.6675 79DOPC C12 1663 4.447 4.216 9.345 0.0416 0.0551 -0.0755 79DOPC H12A 1664 4.548 4.244 9.370 -0.5739 1.3783 1.0357 79DOPC H12B 1665 4.394 4.305 9.377 0.8806 0.2091 0.9488 79DOPC C13 1666 4.462 3.964 9.404 -0.7318 -0.4921 -0.1744 79DOPC H13A 1667 4.446 3.933 9.302 -1.2675 0.3671 -0.3629 79DOPC H13B 1668 4.565 3.983 9.428 -0.9412 -0.1228 0.4626 79DOPC H13C 1669 4.438 3.886 9.475 -1.0045 -1.6802 -1.5136 79DOPC C14 1670 4.246 4.082 9.409 0.5658 -0.7354 -0.3878 79DOPC H14A 1671 4.228 4.053 9.306 -0.3556 0.7621 -0.6708 79DOPC H14B 1672 4.204 4.009 9.477 0.5530 0.2957 0.7427 79DOPC H14C 1673 4.194 4.176 9.418 -2.3692 -2.4274 2.9001 79DOPC C15 1674 4.429 4.139 9.570 0.2736 0.0514 -0.6077 79DOPC H15A 1675 4.430 4.056 9.638 -0.9471 1.6239 1.4479 79DOPC H15B 1676 4.356 4.210 9.607 0.5535 0.1758 -0.2904 79DOPC H15C 1677 4.523 4.189 9.588 -1.1063 2.0891 1.5641 79DOPC C11 1678 4.442 4.205 9.190 0.0560 0.5875 -0.0878 79DOPC H11A 1679 4.333 4.205 9.169 0.2786 0.9028 -1.3310 79DOPC H11B 1680 4.469 4.305 9.149 -1.2189 0.8994 -0.1844 79DOPC P 1681 4.667 4.125 9.102 0.0211 -0.3518 -0.0198 79DOPC O13 1682 4.741 4.029 9.185 0.1565 0.0442 -0.4928 79DOPC O14 1683 4.699 4.270 9.125 -0.1806 0.4180 0.3617 79DOPC O12 1684 4.509 4.096 9.128 -0.5442 -0.4470 0.8192 79DOPC O11 1685 4.689 4.097 8.948 -0.3534 0.3337 -0.8701 79DOPC C1 1686 4.611 4.025 8.859 0.8224 -0.6140 -0.4369 79DOPC HA 1687 4.505 4.052 8.878 0.9532 -0.4661 0.1015 79DOPC HB 1688 4.614 3.918 8.889 -1.6485 0.0755 2.8721 79DOPC C2 1689 4.643 4.070 8.714 -0.2560 0.2845 -0.0637 79DOPC HS 1690 4.577 4.016 8.642 0.0089 -0.6374 0.3710 79DOPC O21 1691 4.779 4.035 8.688 0.3787 0.1049 0.0953 79DOPC C21 1692 4.818 3.911 8.681 0.3022 -0.3199 0.0453 79DOPC O22 1693 4.757 3.818 8.726 0.1387 -0.3944 0.3095 79DOPC C22 1694 4.934 3.907 8.586 -0.1520 -0.3653 -0.3579 79DOPC H2R 1695 4.992 3.825 8.634 -1.7487 -1.6443 -0.5420 79DOPC H2S 1696 4.988 4.004 8.573 -1.6600 0.4470 -0.7865 79DOPC C3 1697 4.627 4.228 8.701 -0.2577 0.2468 -0.1320 79DOPC HX 1698 4.676 4.280 8.787 -2.1820 1.2781 0.4071 79DOPC HY 1699 4.519 4.240 8.726 -0.4383 -1.2265 -0.1324 79DOPC O31 1700 4.675 4.280 8.568 0.5664 -0.8141 -0.3067 79DOPC C31 1701 4.619 4.402 8.552 0.1791 -0.3895 0.9427 79DOPC O32 1702 4.556 4.462 8.635 0.2727 0.1758 -0.4643 79DOPC C32 1703 4.645 4.445 8.408 -0.4190 0.1720 -0.3075 79DOPC H2X 1704 4.581 4.534 8.388 0.5379 1.2632 1.3555 79DOPC H2Y 1705 4.752 4.471 8.401 -0.7796 2.1187 0.7275 79DOPC C23 1706 4.893 3.846 8.452 -0.1432 0.2911 0.8203 79DOPC H3R 1707 4.855 3.743 8.469 -2.1204 1.0545 1.2885 79DOPC H3S 1708 4.981 3.835 8.385 -0.7370 -0.5902 0.1619 79DOPC C24 1709 4.789 3.930 8.366 -0.5105 -0.4020 0.2657 79DOPC H4R 1710 4.819 4.037 8.366 -2.8152 0.3082 -1.0144 79DOPC H4S 1711 4.690 3.923 8.417 -0.4046 0.3337 0.5893 79DOPC C25 1712 4.765 3.888 8.220 0.1462 0.1768 -0.9397 79DOPC H5R 1713 4.677 3.936 8.172 0.1631 1.4444 0.2413 79DOPC H5S 1714 4.745 3.780 8.231 0.8783 0.2105 1.0181 79DOPC C26 1715 4.879 3.922 8.128 -0.0946 0.2940 -0.2285 79DOPC H6R 1716 4.974 3.879 8.167 -0.7196 -1.2530 -0.3151 79DOPC H6S 1717 4.887 4.031 8.145 -0.9623 0.2712 0.4002 79DOPC C27 1718 4.857 3.895 7.971 -1.0084 0.1865 -0.3379 79DOPC H7R 1719 4.948 3.912 7.910 -0.3907 0.7506 0.7317 79DOPC H7S 1720 4.790 3.979 7.943 -2.0396 -1.4755 -3.3951 79DOPC C28 1721 4.793 3.762 7.939 0.0601 0.2082 -0.1990 79DOPC H8R 1722 4.690 3.773 7.978 0.8525 -1.5026 2.6177 79DOPC H8S 1723 4.840 3.685 8.003 -0.2838 0.2915 0.1553 79DOPC C29 1724 4.792 3.712 7.796 0.5378 -0.0612 0.2306 79DOPC H9R 1725 4.875 3.645 7.770 0.4308 -0.9698 2.0550 79DOPC C210 1726 4.700 3.755 7.704 -0.8409 0.3057 -0.3165 79DOPC H10R 1727 4.715 3.701 7.609 0.0096 -0.3521 0.1793 79DOPC C211 1728 4.590 3.857 7.708 0.2326 0.2107 0.3129 79DOPC H11R 1729 4.641 3.955 7.715 0.3237 0.4881 -2.7744 79DOPC H11S 1730 4.532 3.842 7.802 1.2957 -3.0012 0.5924 79DOPC C212 1731 4.481 3.835 7.599 -0.2796 0.0137 0.4183 79DOPC H12R 1732 4.392 3.898 7.618 0.1161 2.0643 -3.4899 79DOPC H12S 1733 4.446 3.730 7.604 0.2552 -0.1518 0.6807 79DOPC C213 1734 4.531 3.875 7.458 0.0146 -0.2763 -0.2997 79DOPC H13R 1735 4.596 3.794 7.418 3.0766 2.1189 -0.5117 79DOPC H13S 1736 4.587 3.971 7.453 -0.7734 0.1360 -1.5964 79DOPC C214 1737 4.421 3.878 7.356 0.7410 -0.3905 0.1649 79DOPC H14R 1738 4.351 3.962 7.379 1.3300 0.4745 -1.0460 79DOPC H14S 1739 4.363 3.784 7.350 -0.1495 -0.0890 2.7251 79DOPC C215 1740 4.478 3.914 7.217 -0.2903 0.0992 -0.1267 79DOPC H15R 1741 4.547 3.833 7.184 -0.6153 -0.4491 0.5222 79DOPC H15S 1742 4.541 4.006 7.215 -1.3342 0.9240 1.9660 79DOPC C216 1743 4.375 3.925 7.109 -0.8871 0.5133 -0.3244 79DOPC H16R 1744 4.278 3.939 7.161 -0.7031 -2.6815 1.0876 79DOPC H16S 1745 4.363 3.822 7.070 2.9444 0.1964 -1.0394 79DOPC C217 1746 4.402 4.022 7.000 -0.2522 -0.5500 -0.1319 79DOPC H17R 1747 4.377 3.978 6.901 -0.6823 -2.8080 0.9358 79DOPC H17S 1748 4.511 4.042 6.995 -0.4016 0.1752 -0.8114 79DOPC C218 1749 4.326 4.162 7.018 -0.5494 -0.1454 -0.1625 79DOPC H18R 1750 4.359 4.217 7.108 0.0516 0.0578 -0.4971 79DOPC H18S 1751 4.216 4.151 7.028 -0.5893 0.6807 0.4110 79DOPC H18T 1752 4.345 4.225 6.928 -1.1101 0.7198 0.3071 79DOPC C33 1753 4.632 4.324 8.319 0.9047 0.6571 0.2209 79DOPC H3X 1754 4.549 4.260 8.356 -0.0889 0.7854 -1.7255 79DOPC H3Y 1755 4.713 4.249 8.337 0.2248 0.3225 2.2045 79DOPC C34 1756 4.626 4.346 8.170 0.3502 -0.4974 0.1425 79DOPC H4X 1757 4.713 4.410 8.145 -0.0042 -0.5990 -1.4645 79DOPC H4Y 1758 4.541 4.413 8.146 1.9096 1.3804 -0.3258 79DOPC C35 1759 4.607 4.218 8.083 -0.6565 0.4832 -0.1061 79DOPC H5X 1760 4.552 4.136 8.133 -0.2587 0.1013 -0.2802 79DOPC H5Y 1761 4.716 4.194 8.078 0.4896 4.9192 -0.5192 79DOPC C36 1762 4.540 4.240 7.946 -0.1245 0.2699 0.8727 79DOPC H6X 1763 4.558 4.148 7.886 1.0038 0.0737 1.4958 79DOPC H6Y 1764 4.430 4.259 7.950 0.0850 1.4517 1.5678 79DOPC C37 1765 4.595 4.369 7.871 0.2774 0.3158 0.2662 79DOPC H7X 1766 4.565 4.455 7.934 -0.6787 0.7548 -0.7572 79DOPC H7Y 1767 4.705 4.361 7.858 0.7955 2.0040 2.9248 79DOPC C38 1768 4.527 4.381 7.728 0.2724 -0.7099 -0.4827 79DOPC H8X 1769 4.553 4.487 7.704 0.1828 0.1730 2.7909 79DOPC H8Y 1770 4.416 4.378 7.730 0.2472 0.1840 -0.2006 79DOPC C39 1771 4.580 4.275 7.641 0.4003 0.6687 0.3194 79DOPC H9X 1772 4.523 4.181 7.648 -1.6180 1.8909 1.0406 79DOPC C310 1773 4.666 4.285 7.540 -0.3183 -0.3749 -0.1413 79DOPC H10X 1774 4.694 4.191 7.492 -1.9310 -1.3985 0.8136 79DOPC C311 1775 4.731 4.413 7.490 0.1440 -0.4269 0.1218 79DOPC H11X 1776 4.831 4.417 7.539 0.1544 0.5149 0.0462 79DOPC H11Y 1777 4.682 4.506 7.526 1.5647 0.9859 -1.4598 79DOPC C312 1778 4.735 4.422 7.333 -0.8216 -1.0220 -0.5465 79DOPC H12X 1779 4.790 4.516 7.315 -1.7308 0.2600 2.5788 79DOPC H12Y 1780 4.630 4.432 7.298 -1.2839 0.7005 1.1190 79DOPC C313 1781 4.795 4.310 7.258 -0.4813 -0.5698 -0.5283 79DOPC H13X 1782 4.736 4.219 7.285 0.9393 -0.7665 2.3733 79DOPC H13Y 1783 4.791 4.315 7.148 -4.0368 -1.0017 -0.5324 79DOPC C314 1784 4.934 4.277 7.303 -0.7933 0.1899 -0.4132 79DOPC H14X 1785 4.934 4.247 7.410 2.4093 -0.8532 -0.5827 79DOPC H14Y 1786 4.970 4.184 7.253 0.3704 -0.9987 2.4085 79DOPC C315 1787 5.049 4.387 7.292 -0.0311 0.2017 -0.3372 79DOPC H15X 1788 5.141 4.354 7.346 -0.4520 -2.0704 -0.8868 79DOPC H15Y 1789 5.014 4.486 7.328 -0.1268 0.4382 -1.0745 79DOPC C316 1790 5.104 4.400 7.148 0.0441 -0.4791 0.8274 79DOPC H16X 1791 5.010 4.411 7.090 1.5437 2.1949 -1.3477 79DOPC H16Y 1792 5.172 4.487 7.150 -0.5446 0.0166 -0.2303 79DOPC C317 1793 5.181 4.279 7.098 -0.3733 0.4113 -0.0637 79DOPC H17X 1794 5.256 4.254 7.175 -1.7946 0.9855 1.5605 79DOPC H17Y 1795 5.117 4.188 7.103 -0.5210 0.5695 0.9921 79DOPC C318 1796 5.230 4.294 6.954 0.0934 0.5433 -0.0480 79DOPC H18X 1797 5.297 4.382 6.938 2.3250 -0.5430 2.5963 79DOPC H18Y 1798 5.284 4.201 6.925 -1.6633 -1.0585 1.5730 79DOPC H18Z 1799 5.138 4.305 6.892 -2.9653 -0.5108 3.8901 80DOPC N 1800 5.580 4.331 9.719 0.0726 -0.3567 -0.5669 80DOPC C12 1801 5.550 4.307 9.572 0.1731 0.3501 0.7678 80DOPC H12A 1802 5.645 4.280 9.528 -0.1796 -0.4106 0.4458 80DOPC H12B 1803 5.515 4.405 9.543 -1.7768 0.0119 1.7887 80DOPC C13 1804 5.464 4.363 9.812 0.1651 0.3092 0.6284 80DOPC H13A 1805 5.487 4.370 9.917 1.4830 -0.4660 0.4165 80DOPC H13B 1806 5.409 4.452 9.786 -2.4997 -1.7655 -1.4271 80DOPC H13C 1807 5.387 4.287 9.801 -1.7253 1.9076 2.0709 80DOPC C14 1808 5.684 4.438 9.735 0.1484 -0.2177 0.0273 80DOPC H14A 1809 5.777 4.395 9.699 -0.4390 -1.1198 -0.4466 80DOPC H14B 1810 5.664 4.533 9.689 -0.8550 0.2429 1.3753 80DOPC H14C 1811 5.692 4.462 9.840 1.1618 -3.2843 0.7707 80DOPC C15 1812 5.629 4.205 9.782 0.3885 -0.6854 0.0313 80DOPC H15A 1813 5.548 4.134 9.788 0.7789 -1.0858 0.6287 80DOPC H15B 1814 5.647 4.229 9.886 -1.9450 1.0218 0.1286 80DOPC H15C 1815 5.702 4.149 9.726 -0.6940 -1.9355 -0.1702 80DOPC C11 1816 5.449 4.198 9.516 0.2146 0.6862 -0.2286 80DOPC H11A 1817 5.356 4.200 9.577 -1.6459 0.8244 -2.8936 80DOPC H11B 1818 5.416 4.225 9.413 -0.8433 -0.0858 -0.1086 80DOPC P 1819 5.453 3.950 9.440 0.0913 -0.1524 0.3050 80DOPC O13 1820 5.322 3.915 9.497 0.0816 0.1491 -0.5066 80DOPC O14 1821 5.560 3.847 9.426 0.2848 0.0595 0.0661 80DOPC O12 1822 5.516 4.071 9.523 -0.0393 -0.8405 -0.0602 80DOPC O11 1823 5.439 4.006 9.289 0.9525 -0.2163 -0.3560 80DOPC C1 1824 5.329 4.035 9.209 -0.0052 -0.1666 -0.0487 80DOPC HA 1825 5.349 4.114 9.134 -0.3304 -0.7570 -0.7620 80DOPC HB 1826 5.245 4.069 9.274 -0.5227 1.2654 -1.4162 80DOPC C2 1827 5.270 3.902 9.152 -0.6597 0.1410 0.2690 80DOPC HS 1828 5.298 3.815 9.214 2.4511 1.4855 0.9330 80DOPC O21 1829 5.324 3.875 9.020 0.7291 0.3543 -0.2782 80DOPC C21 1830 5.279 3.767 8.956 0.1311 -0.5455 -0.2561 80DOPC O22 1831 5.186 3.693 8.990 -0.8542 -0.6110 -0.4324 80DOPC C22 1832 5.357 3.761 8.825 -0.1961 -0.4000 -0.7713 80DOPC H2R 1833 5.466 3.774 8.840 -0.3520 1.4382 -1.0281 80DOPC H2S 1834 5.318 3.845 8.764 -0.8732 -0.7434 -0.8184 80DOPC C3 1835 5.115 3.922 9.155 0.8201 0.3990 0.6276 80DOPC HX 1836 5.088 3.940 9.261 0.6447 -1.9504 1.0423 80DOPC HY 1837 5.058 3.837 9.111 1.3084 -0.4491 1.6077 80DOPC O31 1838 5.080 4.039 9.087 0.7956 -0.3637 0.0746 80DOPC C31 1839 5.042 4.035 8.963 -0.1308 0.0169 -0.1074 80DOPC O32 1840 5.033 3.933 8.896 0.2265 0.3246 0.4025 80DOPC C32 1841 5.005 4.177 8.917 0.2709 -0.0278 0.3915 80DOPC H2X 1842 4.930 4.156 8.837 0.5841 0.8043 -0.1325 80DOPC H2Y 1843 4.949 4.224 9.000 -2.8009 0.6550 -1.9014 80DOPC C23 1844 5.320 3.646 8.731 -0.0566 -0.5266 -0.0558 80DOPC H3R 1845 5.210 3.645 8.725 -0.1870 2.7534 -0.2154 80DOPC H3S 1846 5.368 3.555 8.773 0.1835 0.0423 0.9258 80DOPC C24 1847 5.370 3.659 8.586 -0.6780 -0.4729 0.3686 80DOPC H4R 1848 5.351 3.569 8.523 0.2499 -0.9039 0.6827 80DOPC H4S 1849 5.481 3.661 8.583 -0.6487 1.1741 1.5115 80DOPC C25 1850 5.322 3.788 8.525 0.2331 -0.0796 -0.4466 80DOPC H5R 1851 5.391 3.865 8.564 1.1041 -0.8563 -0.4277 80DOPC H5S 1852 5.223 3.802 8.573 0.5154 -2.2843 0.9198 80DOPC C26 1853 5.326 3.790 8.374 0.6994 1.4004 -0.0335 80DOPC H6R 1854 5.238 3.732 8.340 2.7641 -1.3063 -1.1013 80DOPC H6S 1855 5.418 3.736 8.342 -1.0679 -1.3567 -0.8369 80DOPC C27 1856 5.339 3.923 8.305 0.2858 0.2307 0.2307 80DOPC H7R 1857 5.439 3.968 8.324 1.5364 -0.8694 -3.0660 80DOPC H7S 1858 5.260 3.987 8.350 0.0577 -0.1385 0.3536 80DOPC C28 1859 5.320 3.921 8.149 0.4253 -0.6912 -0.1612 80DOPC H8R 1860 5.330 4.024 8.107 1.1258 -0.9468 -0.6332 80DOPC H8S 1861 5.222 3.881 8.115 -0.1335 1.3562 -1.1156 80DOPC C29 1862 5.430 3.845 8.088 0.1203 0.1266 0.0566 80DOPC H9R 1863 5.532 3.858 8.128 1.2508 0.0754 -2.6307 80DOPC C210 1864 5.407 3.735 8.014 -0.2152 -0.2348 -0.5486 80DOPC H10R 1865 5.498 3.684 7.981 0.1067 -1.3637 1.9318 80DOPC C211 1866 5.284 3.669 7.955 0.1257 0.5734 0.2007 80DOPC H11R 1867 5.204 3.720 8.014 0.6143 -0.6890 2.0167 80DOPC H11S 1868 5.262 3.565 7.987 -2.5144 1.5345 1.8715 80DOPC C212 1869 5.268 3.703 7.804 -0.0590 0.9980 0.4649 80DOPC H12R 1870 5.367 3.694 7.753 -1.3847 -0.9387 -1.9743 80DOPC H12S 1871 5.231 3.808 7.805 -2.1665 0.3096 -0.8127 80DOPC C213 1872 5.190 3.590 7.728 0.5218 -0.0637 -0.4639 80DOPC H13R 1873 5.083 3.578 7.756 0.6822 -0.5539 -0.0409 80DOPC H13S 1874 5.244 3.494 7.744 -0.6972 -0.7031 0.0297 80DOPC C214 1875 5.178 3.616 7.580 -0.2197 0.7509 1.2533 80DOPC H14R 1876 5.282 3.618 7.540 0.4698 -2.3351 2.6460 80DOPC H14S 1877 5.145 3.721 7.568 -2.6485 -0.2250 -1.7874 80DOPC C215 1878 5.085 3.523 7.506 -0.3994 0.0571 0.6551 80DOPC H15R 1879 4.981 3.561 7.499 -0.8934 -1.3853 -0.6528 80DOPC H15S 1880 5.089 3.425 7.557 2.2356 -0.8370 -1.0164 80DOPC C216 1881 5.122 3.483 7.356 -0.8133 0.1468 -0.2370 80DOPC H16R 1882 5.234 3.481 7.355 -0.7705 1.6711 -1.0309 80DOPC H16S 1883 5.081 3.562 7.290 -1.8600 0.2274 0.5021 80DOPC C217 1884 5.053 3.346 7.325 -0.2432 0.1111 0.0654 80DOPC H17R 1885 4.945 3.347 7.349 -0.4094 2.7321 -0.4641 80DOPC H17S 1886 5.093 3.261 7.384 1.6058 -0.4426 -1.8377 80DOPC C218 1887 5.077 3.296 7.180 -0.1764 -0.2490 -0.2533 80DOPC H18R 1888 5.017 3.358 7.111 -0.0973 0.5335 0.3638 80DOPC H18S 1889 5.035 3.193 7.174 -3.1829 0.8200 0.6076 80DOPC H18T 1890 5.184 3.310 7.152 -0.2061 2.1720 0.6260 80DOPC C33 1891 5.131 4.249 8.879 0.2755 -0.0509 0.0100 80DOPC H3X 1892 5.216 4.235 8.949 1.2523 3.1691 -0.3779 80DOPC H3Y 1893 5.095 4.353 8.894 1.3258 0.4771 -0.9659 80DOPC C34 1894 5.176 4.223 8.739 -0.7144 -0.1916 0.0522 80DOPC H4X 1895 5.214 4.122 8.713 0.4316 -0.2963 1.9847 80DOPC H4Y 1896 5.268 4.286 8.741 -0.8340 -0.0156 0.0005 80DOPC C35 1897 5.080 4.273 8.626 -0.2132 0.1972 -0.3703 80DOPC H5X 1898 5.066 4.383 8.635 0.8316 0.3417 -0.4288 80DOPC H5Y 1899 4.984 4.226 8.659 0.5532 0.5546 2.5819 80DOPC C36 1900 5.122 4.223 8.487 -0.2575 -0.1898 -0.6812 80DOPC H6X 1901 5.224 4.266 8.487 1.6576 -4.2551 -0.3628 80DOPC H6Y 1902 5.148 4.115 8.487 -0.6668 -0.2937 -0.0445 80DOPC C37 1903 5.032 4.264 8.370 0.3073 -0.1480 -0.9314 80DOPC H7X 1904 4.944 4.197 8.365 1.0942 -1.2713 -0.0667 80DOPC H7Y 1905 5.008 4.370 8.393 0.5946 0.5177 -3.3991 80DOPC C38 1906 5.118 4.267 8.241 0.2259 0.3274 -0.3854 80DOPC H8X 1907 5.148 4.165 8.210 -2.4496 -0.0844 -1.9577 80DOPC H8Y 1908 5.206 4.334 8.241 1.1806 -0.9062 -0.6471 80DOPC C39 1909 5.035 4.327 8.133 -0.0897 -0.3160 0.7178 80DOPC H9X 1910 4.964 4.403 8.169 0.5481 -0.2766 1.9407 80DOPC C310 1911 5.029 4.290 8.002 0.9486 0.1363 0.7256 80DOPC H10X 1912 4.968 4.340 7.925 0.9036 -0.6128 0.2650 80DOPC C311 1913 5.123 4.187 7.949 0.2886 -0.3232 0.0827 80DOPC H11X 1914 5.072 4.089 7.940 -0.1585 -0.1152 0.3173 80DOPC H11Y 1915 5.214 4.185 8.013 0.5181 3.6885 0.1772 80DOPC C312 1916 5.180 4.240 7.811 -0.1697 -0.7825 -0.3377 80DOPC H12X 1917 5.245 4.328 7.829 2.2200 -1.8372 -3.0758 80DOPC H12Y 1918 5.101 4.271 7.739 -0.3814 -0.1871 0.1472 80DOPC C313 1919 5.277 4.129 7.762 -0.0877 0.4450 0.0273 80DOPC H13X 1920 5.370 4.167 7.715 0.3218 -0.5117 0.0553 80DOPC H13Y 1921 5.319 4.071 7.847 0.9011 -1.3819 -1.6397 80DOPC C314 1922 5.222 4.030 7.664 -0.2266 0.7143 -0.4898 80DOPC H14X 1923 5.293 3.947 7.642 -1.9599 -0.4779 -1.8096 80DOPC H14Y 1924 5.139 3.979 7.716 -0.2401 0.6610 -0.5628 80DOPC C315 1925 5.176 4.087 7.528 -0.0370 -0.0063 -0.6809 80DOPC H15X 1926 5.268 4.124 7.479 0.4234 -0.5337 -0.2321 80DOPC H15Y 1927 5.104 4.170 7.543 0.2996 0.4963 -1.7716 80DOPC C316 1928 5.110 3.983 7.438 -0.2708 -0.7102 0.6532 80DOPC H16X 1929 5.102 4.034 7.340 -1.1150 -0.4973 0.8291 80DOPC H16Y 1930 5.185 3.901 7.433 0.2400 -0.1800 -1.1339 80DOPC C317 1931 4.964 3.938 7.469 0.3631 0.1705 0.1241 80DOPC H17X 1932 4.961 3.891 7.570 -3.2006 -0.3088 -0.0949 80DOPC H17Y 1933 4.897 4.027 7.470 -1.0994 -0.8812 1.7655 80DOPC C318 1934 4.905 3.829 7.378 0.4006 -0.6119 -0.8769 80DOPC H18X 1935 4.985 3.756 7.355 0.8387 -0.3731 -0.1352 80DOPC H18Y 1936 4.826 3.775 7.435 -0.3913 -1.9709 -3.1534 80DOPC H18Z 1937 4.857 3.858 7.282 -0.3001 -1.0726 -0.6782 81DOPC N 1938 6.582 4.421 9.581 0.0555 -0.1161 0.2252 81DOPC C12 1939 6.587 4.492 9.445 -0.2522 -0.2810 0.3817 81DOPC H12A 1940 6.658 4.445 9.378 -1.7294 -1.2661 -0.5527 81DOPC H12B 1941 6.623 4.593 9.452 1.0034 -0.4664 -2.0927 81DOPC C13 1942 6.538 4.276 9.581 0.1600 0.5533 0.0640 81DOPC H13A 1943 6.538 4.239 9.682 -1.3193 -1.1734 -0.5228 81DOPC H13B 1944 6.439 4.252 9.547 1.1757 -1.6710 -1.6243 81DOPC H13C 1945 6.605 4.215 9.522 -1.1823 -0.6828 -0.2394 81DOPC C14 1946 6.477 4.493 9.666 0.2324 0.1180 -0.2421 81DOPC H14A 1947 6.469 4.444 9.761 -1.0327 2.8109 1.1647 81DOPC H14B 1948 6.517 4.593 9.680 -0.2181 0.1111 1.2189 81DOPC H14C 1949 6.380 4.496 9.620 -0.7246 -0.6545 1.6213 81DOPC C15 1950 6.720 4.427 9.645 1.2515 0.4097 -0.0260 81DOPC H15A 1951 6.806 4.391 9.591 1.9074 -1.6757 2.2010 81DOPC H15B 1952 6.730 4.376 9.740 0.0932 -0.0949 -0.1482 81DOPC H15C 1953 6.750 4.527 9.672 2.5678 -0.3737 1.5812 81DOPC C11 1954 6.463 4.480 9.362 0.1344 -0.2915 -0.7539 81DOPC H11A 1955 6.476 4.505 9.255 3.3224 1.3759 -0.1016 81DOPC H11B 1956 6.442 4.372 9.345 -1.4673 0.1253 -1.6730 81DOPC P 1957 6.341 4.691 9.400 -0.1426 -0.2884 0.3523 81DOPC O13 1958 6.474 4.755 9.415 -0.1650 -0.0037 0.1136 81DOPC O14 1959 6.244 4.741 9.502 0.0756 0.1942 -0.9065 81DOPC O12 1960 6.345 4.538 9.413 -0.1449 0.2678 0.0514 81DOPC O11 1961 6.285 4.715 9.255 -0.0681 0.2607 0.0495 81DOPC C1 1962 6.199 4.625 9.195 0.3273 -0.3135 -0.0137 81DOPC HA 1963 6.143 4.561 9.267 -1.4928 0.9309 -0.2561 81DOPC HB 1964 6.264 4.563 9.130 1.8356 0.1647 0.9795 81DOPC C2 1965 6.091 4.696 9.103 0.4584 0.3234 -0.7193 81DOPC HS 1966 6.059 4.625 9.023 -1.9645 -0.3092 0.7149 81DOPC O21 1967 6.143 4.816 9.044 -0.4413 -0.0921 0.5320 81DOPC C21 1968 6.217 4.807 8.940 -0.1917 -0.4369 -0.6645 81DOPC O22 1969 6.263 4.705 8.890 0.1260 -0.0710 0.3262 81DOPC C22 1970 6.246 4.939 8.874 0.8685 -0.3606 -0.2708 81DOPC H2R 1971 6.323 5.001 8.923 2.2991 0.0439 -2.8507 81DOPC H2S 1972 6.149 4.993 8.873 -0.2807 -2.3254 -1.3704 81DOPC C3 1973 5.969 4.729 9.179 0.0617 0.0206 -0.7698 81DOPC HX 1974 6.002 4.779 9.272 -2.8374 1.1883 -0.2423 81DOPC HY 1975 5.908 4.641 9.209 -1.2073 0.9612 -0.4841 81DOPC O31 1976 5.886 4.821 9.101 0.2838 0.5512 -0.0915 81DOPC C31 1977 5.806 4.758 9.016 0.3884 0.3564 -0.9756 81DOPC O32 1978 5.773 4.639 9.011 0.2857 -0.7969 0.1302 81DOPC C32 1979 5.754 4.856 8.906 -0.3107 -0.2240 -0.8327 81DOPC H2X 1980 5.646 4.834 8.897 -0.2720 0.5028 -3.9888 81DOPC H2Y 1981 5.766 4.964 8.929 0.7974 -0.5799 0.3954 81DOPC C23 1982 6.290 4.918 8.730 0.4741 0.3483 -1.0139 81DOPC H3R 1983 6.358 4.831 8.725 1.0785 0.6776 0.8011 81DOPC H3S 1984 6.348 5.006 8.696 0.4179 0.5078 -0.7044 81DOPC C24 1985 6.168 4.905 8.627 -0.3237 -0.0331 -0.3753 81DOPC H4R 1986 6.108 4.997 8.643 -0.3570 -0.2439 0.8299 81DOPC H4S 1987 6.104 4.817 8.650 2.2892 -2.0493 -0.4010 81DOPC C25 1988 6.203 4.902 8.478 0.1839 0.6845 -0.2558 81DOPC H5R 1989 6.223 4.794 8.460 1.8567 1.2596 -2.2377 81DOPC H5S 1990 6.301 4.945 8.449 0.1971 1.0085 0.2591 81DOPC C26 1991 6.099 4.972 8.380 -0.1630 0.4256 -0.6123 81DOPC H6R 1992 6.080 5.078 8.410 -1.5636 -0.1398 0.6065 81DOPC H6S 1993 5.999 4.926 8.394 -0.3048 0.7737 -0.4564 81DOPC C27 1994 6.143 4.956 8.235 0.4043 -0.6432 1.1476 81DOPC H7R 1995 6.253 4.954 8.224 0.1120 -0.4891 -3.7712 81DOPC H7S 1996 6.101 5.054 8.202 0.6420 -0.4373 1.4541 81DOPC C28 1997 6.071 4.854 8.138 0.5341 -0.3393 0.6342 81DOPC H8R 1998 6.113 4.866 8.036 -0.5588 -1.2716 0.0646 81DOPC H8S 1999 5.966 4.888 8.127 0.1224 -1.2259 1.6609 81DOPC C29 2000 6.094 4.712 8.183 -0.5397 0.7012 -0.6917 81DOPC H9R 2001 6.200 4.685 8.200 -0.9533 -1.0938 -0.7332 81DOPC C210 2002 5.995 4.625 8.209 0.6404 -0.2771 0.4915 81DOPC H10R 2003 6.030 4.524 8.236 -1.0903 -0.6745 1.3934 81DOPC C211 2004 5.845 4.647 8.190 -0.0285 -0.0951 0.4426 81DOPC H11R 2005 5.795 4.580 8.118 -3.4474 1.5365 1.0732 81DOPC H11S 2006 5.819 4.744 8.142 -1.2993 -0.1892 0.9214 81DOPC C212 2007 5.764 4.624 8.319 -0.5804 -0.3711 0.5964 81DOPC H12R 2008 5.662 4.651 8.284 -0.8842 -0.6737 1.2322 81DOPC H12S 2009 5.787 4.701 8.395 1.2894 0.7659 -1.0175 81DOPC C213 2010 5.774 4.484 8.377 0.7016 -0.1473 -0.2033 81DOPC H13R 2011 5.706 4.469 8.464 2.5410 0.2982 1.3856 81DOPC H13S 2012 5.877 4.472 8.418 1.5509 0.8885 -1.9370 81DOPC C214 2013 5.753 4.370 8.279 0.2864 -0.1364 1.0754 81DOPC H14R 2014 5.759 4.279 8.343 -2.8388 -1.2892 -0.1061 81DOPC H14S 2015 5.825 4.379 8.195 -0.5924 0.1653 0.3360 81DOPC C215 2016 5.610 4.379 8.227 -0.8816 0.1059 -0.4364 81DOPC H15R 2017 5.602 4.471 8.164 -0.4593 0.3799 -0.0912 81DOPC H15S 2018 5.542 4.386 8.315 -0.8121 -1.1733 -0.2721 81DOPC C216 2019 5.558 4.254 8.148 -0.2876 0.2534 -0.5474 81DOPC H16R 2020 5.453 4.280 8.121 -0.4031 1.7714 1.1850 81DOPC H16S 2021 5.556 4.168 8.218 0.3117 -0.6973 -1.6595 81DOPC C217 2022 5.643 4.209 8.031 -0.4083 -0.0272 0.4602 81DOPC H17R 2023 5.581 4.126 7.991 1.8736 -0.9996 -1.2800 81DOPC H17S 2024 5.736 4.167 8.076 -1.1761 -4.3939 -1.5439 81DOPC C218 2025 5.681 4.304 7.915 -0.3049 -0.1324 0.1824 81DOPC H18R 2026 5.598 4.378 7.911 0.2940 0.5168 -0.4436 81DOPC H18S 2027 5.711 4.250 7.823 -0.3823 -0.3799 0.3028 81DOPC H18T 2028 5.768 4.361 7.955 -0.1034 -0.9089 0.8665 81DOPC C33 2029 5.841 4.833 8.783 0.2921 -0.1581 0.1880 81DOPC H3X 2030 5.847 4.725 8.759 1.0464 0.1950 -1.3378 81DOPC H3Y 2031 5.943 4.875 8.800 -0.0881 1.7951 -1.8271 81DOPC C34 2032 5.788 4.923 8.664 0.2557 -0.5176 0.0702 81DOPC H4X 2033 5.852 4.904 8.575 -2.2980 -0.6314 -1.8265 81DOPC H4Y 2034 5.809 5.024 8.706 0.6979 -0.4147 -0.3832 81DOPC C35 2035 5.645 4.892 8.618 -0.1554 0.0474 0.4270 81DOPC H5X 2036 5.572 4.905 8.700 0.9590 1.5646 1.2277 81DOPC H5Y 2037 5.639 4.791 8.574 -1.5561 -0.1838 1.1111 81DOPC C36 2038 5.613 4.999 8.516 0.4518 -0.2384 0.8469 81DOPC H6X 2039 5.506 4.986 8.491 0.2641 -0.1375 1.5751 81DOPC H6Y 2040 5.621 5.096 8.570 -0.2314 -0.0213 0.5778 81DOPC C37 2041 5.694 5.009 8.384 0.4664 0.3799 0.1360 81DOPC H7X 2042 5.802 4.988 8.400 0.4843 -0.6702 -1.1386 81DOPC H7Y 2043 5.668 4.917 8.327 1.5706 -0.0070 0.2390 81DOPC C38 2044 5.666 5.137 8.302 -0.0506 -0.6430 0.3531 81DOPC H8X 2045 5.756 5.157 8.239 -0.4134 0.0141 0.0368 81DOPC H8Y 2046 5.657 5.225 8.369 1.6822 0.0491 -0.2629 81DOPC C39 2047 5.552 5.122 8.207 -0.2080 -0.1103 -0.0157 81DOPC H9X 2048 5.455 5.140 8.255 1.4707 -0.2437 3.8017 81DOPC C310 2049 5.560 5.070 8.079 0.5243 0.4462 -0.4369 81DOPC H10X 2050 5.463 5.061 8.029 0.6428 -0.4822 -0.5083 81DOPC C311 2051 5.687 5.022 8.011 0.0712 -0.2288 0.0272 81DOPC H11X 2052 5.764 5.003 8.089 -1.5577 -3.7489 0.9778 81DOPC H11Y 2053 5.727 5.083 7.927 2.4758 -0.4575 0.9200 81DOPC C312 2054 5.652 4.885 7.951 -0.2527 -0.0475 0.5832 81DOPC H12X 2055 5.561 4.888 7.887 0.2931 0.1311 -0.2088 81DOPC H12Y 2056 5.630 4.818 8.037 -2.1013 0.3694 0.4813 81DOPC C313 2057 5.764 4.824 7.869 -0.0078 -0.0912 -0.1921 81DOPC H13X 2058 5.773 4.885 7.776 -0.1340 -0.9174 -0.7522 81DOPC H13Y 2059 5.861 4.816 7.923 -1.6666 -2.0637 2.7893 81DOPC C314 2060 5.722 4.691 7.807 -0.1772 -0.0943 0.1858 81DOPC H14X 2061 5.699 4.615 7.885 1.1232 -0.5722 0.1230 81DOPC H14Y 2062 5.628 4.706 7.749 0.3067 1.3739 -0.2597 81DOPC C315 2063 5.826 4.632 7.715 -0.4860 0.5823 -0.3540 81DOPC H15X 2064 5.808 4.523 7.713 -0.5776 0.6029 -0.8277 81DOPC H15Y 2065 5.932 4.654 7.742 -0.4222 -2.3557 2.3537 81DOPC C316 2066 5.797 4.688 7.571 -0.1422 0.1639 -0.4106 81DOPC H16X 2067 5.688 4.666 7.564 -0.5341 1.1365 1.9559 81DOPC H16Y 2068 5.814 4.797 7.569 0.4178 0.1950 2.6406 81DOPC C317 2069 5.883 4.627 7.457 0.4209 -0.5501 -0.2089 81DOPC H17X 2070 5.983 4.600 7.497 -0.2457 0.1607 2.1232 81DOPC H17Y 2071 5.839 4.526 7.441 -1.7586 0.3675 -0.4554 81DOPC C318 2072 5.901 4.718 7.338 0.1091 -0.7552 -0.7114 81DOPC H18X 2073 5.806 4.747 7.289 0.2449 -1.2259 -1.2664 81DOPC H18Y 2074 5.966 4.805 7.358 -1.6424 0.2596 0.8809 81DOPC H18Z 2075 5.952 4.652 7.265 -2.6373 -3.3048 -0.5238 82DOPC N 2076 4.180 4.874 9.286 -0.5274 -0.3023 0.4793 82DOPC C12 2077 4.131 5.009 9.230 0.6685 -0.4255 -0.0578 82DOPC H12A 2078 4.168 5.086 9.297 -1.8209 -1.6736 3.0651 82DOPC H12B 2079 4.026 5.013 9.255 0.3569 0.6318 -1.4170 82DOPC C13 2080 4.177 4.884 9.438 -0.4806 -0.5067 0.5383 82DOPC H13A 2081 4.223 4.792 9.469 -1.4809 -1.5931 -1.0607 82DOPC H13B 2082 4.240 4.968 9.462 -1.1250 0.3576 -0.7007 82DOPC H13C 2083 4.077 4.897 9.477 -0.8507 -0.7493 -0.3121 82DOPC C14 2084 4.332 4.841 9.246 0.8525 0.1207 -0.6283 82DOPC H14A 2085 4.354 4.852 9.140 0.1294 -0.9899 -0.9152 82DOPC H14B 2086 4.406 4.896 9.303 -0.6753 0.0972 1.4945 82DOPC H14C 2087 4.339 4.735 9.265 0.9696 0.1974 -0.2438 82DOPC C15 2088 4.088 4.767 9.235 -0.4669 0.5656 0.6486 82DOPC H15A 2089 4.109 4.672 9.282 -0.4832 0.1721 -0.1192 82DOPC H15B 2090 4.104 4.751 9.129 -3.4662 -2.7884 0.5314 82DOPC H15C 2091 3.983 4.785 9.249 -0.8776 1.2799 -2.5168 82DOPC C11 2092 4.151 5.041 9.080 0.1281 -0.1994 -0.0977 82DOPC H11A 2093 4.100 4.959 9.024 1.8991 -1.7929 0.5289 82DOPC H11B 2094 4.097 5.133 9.049 0.1059 -0.1991 -0.0592 82DOPC P 2095 4.402 5.153 9.067 0.4920 0.2471 -0.2073 82DOPC O13 2096 4.519 5.093 9.132 -0.5042 -0.0376 -0.0442 82DOPC O14 2097 4.353 5.280 9.130 0.3213 0.0713 0.4094 82DOPC O12 2098 4.289 5.041 9.048 -0.2448 0.0399 -0.7700 82DOPC O11 2099 4.431 5.197 8.915 0.3291 0.5809 -0.5570 82DOPC C1 2100 4.329 5.209 8.818 0.3124 -0.9504 0.1859 82DOPC HA 2101 4.333 5.308 8.767 -1.1028 -0.8381 0.2578 82DOPC HB 2102 4.227 5.201 8.859 0.6605 0.0886 1.2892 82DOPC C2 2103 4.352 5.109 8.705 -0.0741 0.4682 0.4850 82DOPC HS 2104 4.399 5.022 8.755 0.1418 0.3339 0.0524 82DOPC O21 2105 4.443 5.184 8.619 -0.1340 -0.2933 0.4465 82DOPC C21 2106 4.530 5.112 8.557 0.6494 -0.1517 -0.2371 82DOPC O22 2107 4.541 4.989 8.568 -0.0859 -0.2792 -0.1063 82DOPC C22 2108 4.623 5.202 8.476 0.1786 -0.3466 0.1407 82DOPC H2R 2109 4.726 5.159 8.471 0.2305 -0.1856 -0.2106 82DOPC H2S 2110 4.631 5.303 8.520 -0.6762 -1.1561 2.2634 82DOPC C3 2111 4.223 5.066 8.628 -0.0699 0.4278 0.1921 82DOPC HX 2112 4.175 5.160 8.594 1.1574 0.9752 -0.1040 82DOPC HY 2113 4.155 5.022 8.704 -1.8570 1.5099 -0.7360 82DOPC O31 2114 4.246 4.975 8.519 -0.4299 0.0793 0.0169 82DOPC C31 2115 4.240 4.841 8.548 0.1117 0.2378 -0.5347 82DOPC O32 2116 4.223 4.799 8.661 0.4126 0.4775 0.0730 82DOPC C32 2117 4.264 4.754 8.422 -0.0206 -0.7340 -0.6783 82DOPC H2X 2118 4.296 4.654 8.457 0.7148 -0.1041 0.5306 82DOPC H2Y 2119 4.166 4.746 8.371 0.1470 0.1595 -1.1587 82DOPC C23 2120 4.581 5.219 8.325 -0.6863 0.0231 0.4081 82DOPC H3R 2121 4.496 5.289 8.317 -0.3068 0.4321 -0.1242 82DOPC H3S 2122 4.569 5.117 8.284 0.6008 -1.0968 2.5685 82DOPC C24 2123 4.697 5.289 8.250 0.2553 -0.2017 -0.3353 82DOPC H4R 2124 4.786 5.224 8.240 1.9554 2.0763 -0.6278 82DOPC H4S 2125 4.728 5.380 8.305 0.5665 0.3870 -1.4588 82DOPC C25 2126 4.652 5.325 8.110 0.1108 -0.2067 -0.1851 82DOPC H5R 2127 4.702 5.416 8.070 -0.6700 -0.5667 -2.0809 82DOPC H5S 2128 4.545 5.352 8.119 0.2494 0.5421 -0.7053 82DOPC C26 2129 4.676 5.204 8.008 -0.4346 -0.4137 0.6453 82DOPC H6R 2130 4.621 5.114 8.042 1.4323 -2.1026 -0.5996 82DOPC H6S 2131 4.782 5.174 8.000 -0.7162 -0.9238 -1.8599 82DOPC C27 2132 4.633 5.252 7.868 -0.3837 -0.2802 -0.0593 82DOPC H7R 2133 4.667 5.358 7.860 -0.3071 0.0672 3.2083 82DOPC H7S 2134 4.522 5.244 7.870 -0.2659 -2.0251 0.5582 82DOPC C28 2135 4.671 5.161 7.746 0.3525 0.3792 -0.5330 82DOPC H8R 2136 4.615 5.206 7.662 -1.5358 -1.5955 -0.4073 82DOPC H8S 2137 4.616 5.069 7.777 0.6722 0.1655 -0.5901 82DOPC C29 2138 4.818 5.128 7.716 -0.2045 0.5070 0.6425 82DOPC H9R 2139 4.860 5.042 7.769 -1.3193 0.7622 1.9888 82DOPC C210 2140 4.900 5.208 7.638 -0.7493 -0.0032 0.3592 82DOPC H10R 2141 5.005 5.184 7.617 -0.6843 -0.8656 1.5985 82DOPC C211 2142 4.860 5.334 7.572 0.3994 -0.5455 -0.7072 82DOPC H11R 2143 4.924 5.416 7.610 1.1930 -2.4581 2.4096 82DOPC H11S 2144 4.754 5.359 7.595 0.9584 0.1328 1.2826 82DOPC C212 2145 4.886 5.320 7.422 0.5807 0.3601 0.0886 82DOPC H12R 2146 4.807 5.255 7.380 0.4045 1.1672 -0.8721 82DOPC H12S 2147 4.989 5.280 7.407 -0.3902 -1.5376 -2.0260 82DOPC C213 2148 4.891 5.453 7.341 0.3640 -0.3674 -0.0285 82DOPC H13R 2149 4.985 5.510 7.344 1.0776 -1.4671 -0.6366 82DOPC H13S 2150 4.816 5.529 7.372 0.9025 -0.1933 0.8655 82DOPC C214 2151 4.883 5.410 7.189 0.1086 0.0790 0.3803 82DOPC H14R 2152 4.787 5.356 7.187 -1.2894 2.2118 2.9733 82DOPC H14S 2153 4.964 5.335 7.180 0.1343 -0.1824 2.3825 82DOPC C215 2154 4.901 5.523 7.090 -0.0704 -0.3573 0.2418 82DOPC H15R 2155 4.989 5.584 7.122 -1.2842 1.9349 -0.5986 82DOPC H15S 2156 4.822 5.601 7.094 2.0320 1.9373 -0.1605 82DOPC C216 2157 4.887 5.467 6.955 -0.2086 -0.3618 0.1664 82DOPC H16R 2158 4.782 5.435 6.939 -0.3212 -0.2108 0.5952 82DOPC H16S 2159 4.956 5.383 6.931 -0.4286 -0.3002 -0.7090 82DOPC C217 2160 4.919 5.564 6.839 -0.0697 -0.3212 0.5786 82DOPC H17R 2161 5.022 5.604 6.852 -0.2166 -0.1365 1.2368 82DOPC H17S 2162 4.839 5.641 6.830 -1.3486 -1.7653 -1.2042 82DOPC C218 2163 4.929 5.504 6.693 0.9455 0.7374 0.5750 82DOPC H18R 2164 4.824 5.477 6.666 1.6583 -1.1374 -0.5273 82DOPC H18S 2165 4.995 5.414 6.693 0.5746 0.4626 0.3511 82DOPC H18T 2166 4.965 5.579 6.620 0.5144 1.1524 0.7822 82DOPC C33 2167 4.368 4.826 8.331 -0.3420 0.0926 -0.3165 82DOPC H3X 2168 4.469 4.832 8.377 -1.0536 -1.2658 1.5535 82DOPC H3Y 2169 4.332 4.929 8.309 -1.9404 -0.5980 -1.0915 82DOPC C34 2170 4.359 4.764 8.193 -1.1118 0.1353 -0.0986 82DOPC H4X 2171 4.263 4.793 8.146 -1.0096 1.4829 0.4832 82DOPC H4Y 2172 4.376 4.655 8.201 -1.3677 0.0103 -1.0908 82DOPC C35 2173 4.476 4.811 8.100 0.1079 0.0248 0.1187 82DOPC H5X 2174 4.572 4.772 8.140 -1.3132 -2.7718 1.1142 82DOPC H5Y 2175 4.467 4.922 8.104 0.7311 0.1105 -0.7693 82DOPC C36 2176 4.465 4.755 7.959 0.4301 0.0614 0.8912 82DOPC H6X 2177 4.562 4.783 7.911 0.2826 1.2248 1.2630 82DOPC H6Y 2178 4.461 4.644 7.952 -1.8673 0.0606 1.4494 82DOPC C37 2179 4.358 4.813 7.861 0.1353 0.3632 0.3784 82DOPC H7X 2180 4.258 4.785 7.901 -0.7118 2.5736 -0.0669 82DOPC H7Y 2181 4.369 4.923 7.855 1.0646 0.2280 -0.8950 82DOPC C38 2182 4.377 4.765 7.722 -0.4471 0.4867 0.2119 82DOPC H8X 2183 4.369 4.654 7.714 0.9409 0.4844 -2.0910 82DOPC H8Y 2184 4.480 4.793 7.690 -0.0198 -0.7725 0.4055 82DOPC C39 2185 4.273 4.830 7.635 -0.0693 0.4197 -0.5561 82DOPC H9X 2186 4.179 4.819 7.691 0.6995 -1.4256 0.4648 82DOPC C310 2187 4.291 4.909 7.527 0.2085 0.6329 0.0312 82DOPC H10X 2188 4.205 4.957 7.478 -0.1029 -1.4095 -1.5538 82DOPC C311 2189 4.421 4.950 7.456 0.2711 -0.9272 0.8127 82DOPC H11X 2190 4.507 4.922 7.520 0.4848 0.2748 1.0734 82DOPC H11Y 2191 4.426 5.057 7.425 0.6979 -1.1947 -0.0760 82DOPC C312 2192 4.433 4.867 7.317 0.6333 -0.5771 -0.3094 82DOPC H12X 2193 4.352 4.887 7.243 0.1459 1.7726 0.7499 82DOPC H12Y 2194 4.424 4.758 7.335 -2.6184 -0.4252 -0.4217 82DOPC C313 2195 4.566 4.888 7.247 0.2682 0.0085 0.4237 82DOPC H13X 2196 4.568 4.996 7.224 2.3881 0.0044 0.3862 82DOPC H13Y 2197 4.658 4.865 7.305 0.0565 -2.6329 -0.1457 82DOPC C314 2198 4.572 4.815 7.106 0.1292 -0.0484 -0.6902 82DOPC H14X 2199 4.478 4.836 7.050 -2.0484 0.2391 2.7674 82DOPC H14Y 2200 4.660 4.858 7.052 0.2170 -0.8373 -1.1862 82DOPC C315 2201 4.580 4.663 7.121 -0.2089 -0.1033 -0.6282 82DOPC H15X 2202 4.494 4.604 7.161 -1.4316 0.9491 -1.6245 82DOPC H15Y 2203 4.658 4.646 7.199 2.4766 -0.6167 -3.2414 82DOPC C316 2204 4.622 4.583 6.999 0.5388 0.4578 -0.2091 82DOPC H16X 2205 4.609 4.478 7.034 -1.2925 0.5220 -0.5846 82DOPC H16Y 2206 4.554 4.606 6.914 -0.0114 1.3769 0.4559 82DOPC C317 2207 4.769 4.609 6.961 0.3038 0.1381 -0.5792 82DOPC H17X 2208 4.772 4.712 6.918 2.1184 0.1670 -0.4558 82DOPC H17Y 2209 4.821 4.614 7.059 0.8241 -0.9706 -0.7926 82DOPC C318 2210 4.825 4.517 6.865 0.2021 0.3927 0.7269 82DOPC H18X 2211 4.757 4.515 6.778 0.1562 1.1198 0.7386 82DOPC H18Y 2212 4.920 4.552 6.819 -0.7882 0.1910 -1.6027 82DOPC H18Z 2213 4.832 4.415 6.910 2.9709 0.3880 0.4582 83DOPC N 2214 5.374 5.350 9.488 -1.0374 1.1765 0.7935 83DOPC C12 2215 5.406 5.286 9.348 0.8022 0.5931 -0.2778 83DOPC H12A 2216 5.316 5.250 9.302 0.2291 1.6724 -0.0258 83DOPC H12B 2217 5.463 5.195 9.362 0.2522 0.1024 -1.1553 83DOPC C13 2218 5.256 5.278 9.562 0.0878 -0.0509 0.0807 83DOPC H13A 2219 5.230 5.329 9.653 1.0267 0.7981 -0.1072 83DOPC H13B 2220 5.174 5.292 9.493 1.5877 0.9873 -1.5807 83DOPC H13C 2221 5.280 5.176 9.587 -0.5167 -0.6924 -1.7560 83DOPC C14 2222 5.326 5.490 9.466 -0.3423 0.0381 -0.1954 83DOPC H14A 2223 5.413 5.529 9.415 0.3514 -0.3312 0.6739 83DOPC H14B 2224 5.237 5.500 9.404 -0.9214 -0.2017 0.5860 83DOPC H14C 2225 5.305 5.543 9.557 -3.0067 -1.5195 0.2020 83DOPC C15 2226 5.488 5.340 9.590 0.1855 -0.4684 0.2855 83DOPC H15A 2227 5.572 5.395 9.551 -0.8013 1.6701 1.0559 83DOPC H15B 2228 5.512 5.238 9.618 0.7310 -0.4991 -0.2550 83DOPC H15C 2229 5.460 5.381 9.686 -1.3914 -1.1447 0.1391 83DOPC C11 2230 5.477 5.367 9.241 -0.1489 0.2930 -0.2113 83DOPC H11A 2231 5.488 5.311 9.147 1.5809 -2.3048 1.4239 83DOPC H11B 2232 5.399 5.437 9.204 -0.0442 0.5913 0.1193 83DOPC P 2233 5.735 5.355 9.276 0.1649 0.0091 0.0949 83DOPC O13 2234 5.714 5.210 9.285 0.1787 -0.0503 -0.3240 83DOPC O14 2235 5.843 5.419 9.361 -0.2543 0.0676 0.7533 83DOPC O12 2236 5.598 5.428 9.288 0.5103 -0.2193 0.2628 83DOPC O11 2237 5.773 5.382 9.124 0.2771 0.1178 0.0034 83DOPC C1 2238 5.813 5.506 9.076 -0.3960 -0.3549 -0.4549 83DOPC HA 2239 5.913 5.528 9.119 -1.1880 1.1011 0.7362 83DOPC HB 2240 5.754 5.593 9.112 0.2275 0.5479 -1.5493 83DOPC C2 2241 5.830 5.514 8.920 0.1350 -0.5607 -0.5648 83DOPC HS 2242 5.858 5.620 8.905 0.8153 -0.3512 1.6903 83DOPC O21 2243 5.703 5.487 8.854 -0.1784 0.1661 0.0118 83DOPC C21 2244 5.615 5.579 8.877 0.2793 0.5404 -0.0026 83DOPC O22 2245 5.639 5.690 8.921 0.3288 -0.6889 0.3392 83DOPC C22 2246 5.473 5.521 8.852 -0.5207 -0.1135 -0.2085 83DOPC H2R 2247 5.401 5.606 8.859 -1.1678 -0.7655 1.6739 83DOPC H2S 2248 5.446 5.441 8.924 -0.3418 -1.5399 -1.6673 83DOPC C3 2249 5.948 5.423 8.883 0.0320 -0.3693 -0.0661 83DOPC HX 2250 5.931 5.326 8.934 -0.0988 -0.7180 -0.7529 83DOPC HY 2251 6.037 5.474 8.925 -1.0428 1.7025 -0.2081 83DOPC O31 2252 5.966 5.406 8.742 0.0439 0.6460 -0.1879 83DOPC C31 2253 5.882 5.319 8.684 -0.1385 0.2275 0.2612 83DOPC O32 2254 5.810 5.245 8.750 0.5309 0.7618 0.2995 83DOPC C32 2255 5.906 5.328 8.537 -0.2550 -0.3072 -0.1314 83DOPC H2X 2256 5.898 5.228 8.488 -0.3713 0.5888 -2.0096 83DOPC H2Y 2257 5.821 5.385 8.494 -0.0246 -0.7975 -1.2966 83DOPC C23 2258 5.448 5.462 8.712 -0.3773 0.5826 0.2931 83DOPC H3R 2259 5.343 5.425 8.710 -0.3045 0.3972 -0.3605 83DOPC H3S 2260 5.511 5.371 8.707 -1.8633 -0.7472 3.1534 83DOPC C24 2261 5.480 5.538 8.587 -0.1262 0.6493 -0.7427 83DOPC H4R 2262 5.573 5.594 8.611 -0.0464 0.8422 -1.4777 83DOPC H4S 2263 5.392 5.606 8.572 -0.2677 0.3419 -1.3441 83DOPC C25 2264 5.490 5.459 8.454 -0.1162 0.2823 -0.2407 83DOPC H5R 2265 5.392 5.424 8.415 -0.2829 0.3519 0.1046 83DOPC H5S 2266 5.557 5.374 8.477 -1.7724 -1.3963 -1.3437 83DOPC C26 2267 5.557 5.543 8.342 0.3546 0.1082 0.2598 83DOPC H6R 2268 5.659 5.570 8.375 0.8413 -1.1303 -0.1699 83DOPC H6S 2269 5.505 5.640 8.321 1.7175 0.9140 0.5029 83DOPC C27 2270 5.565 5.467 8.208 0.0709 0.4208 -0.1384 83DOPC H7R 2271 5.478 5.400 8.196 -0.7530 1.5034 -0.4189 83DOPC H7S 2272 5.656 5.404 8.206 1.0244 1.7224 0.1790 83DOPC C28 2273 5.578 5.562 8.088 0.8029 -0.8491 0.5122 83DOPC H8R 2274 5.674 5.616 8.098 1.0311 -1.1397 -0.0925 83DOPC H8S 2275 5.499 5.641 8.091 1.8542 0.3087 -1.0309 83DOPC C29 2276 5.556 5.495 7.951 -0.3948 -0.0843 -0.4958 83DOPC H9R 2277 5.495 5.403 7.953 0.5948 -0.7967 -1.4437 83DOPC C210 2278 5.631 5.516 7.841 -0.0189 0.7682 0.0736 83DOPC H10R 2279 5.600 5.451 7.757 0.0493 0.7859 0.0346 83DOPC C211 2280 5.731 5.616 7.816 -0.1894 0.1909 0.0282 83DOPC H11R 2281 5.827 5.569 7.786 -0.0634 -0.4799 1.3722 83DOPC H11S 2282 5.759 5.670 7.909 1.5328 0.4780 -0.6277 83DOPC C212 2283 5.683 5.716 7.711 0.1943 -0.3300 0.5731 83DOPC H12R 2284 5.695 5.819 7.751 -1.4044 -0.2098 0.8056 83DOPC H12S 2285 5.577 5.706 7.681 0.2419 1.3325 -0.2592 83DOPC C213 2286 5.766 5.703 7.575 -0.0316 -0.4581 0.3123 83DOPC H13R 2287 5.743 5.605 7.527 0.3078 -0.8128 0.8577 83DOPC H13S 2288 5.875 5.699 7.598 -0.1684 -3.3833 0.8582 83DOPC C214 2289 5.743 5.809 7.472 0.3127 0.5943 0.2957 83DOPC H14R 2290 5.796 5.902 7.502 2.6561 -0.3999 -0.5852 83DOPC H14S 2291 5.635 5.806 7.444 0.6070 -1.9720 -0.8837 83DOPC C215 2292 5.806 5.790 7.337 -0.6884 0.9661 -0.0370 83DOPC H15R 2293 5.915 5.767 7.343 -0.2941 2.7586 0.1295 83DOPC H15S 2294 5.791 5.882 7.277 2.3290 2.1724 0.8632 83DOPC C216 2295 5.738 5.673 7.257 0.1107 -0.1128 -0.8392 83DOPC H16R 2296 5.628 5.674 7.270 0.4248 0.8287 2.7018 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5.271 6.846 0.8075 0.6935 0.9205 83DOPC H18Y 2350 5.962 5.433 6.865 1.4664 1.1905 -1.0956 83DOPC H18Z 2351 6.139 5.424 6.902 -0.8040 1.7119 -0.6101 84DOPC N 2352 3.430 4.303 9.062 -0.3783 0.0009 0.5952 84DOPC C12 2353 3.510 4.267 8.937 -0.1137 0.0099 -0.3839 84DOPC H12A 2354 3.440 4.241 8.859 0.7020 4.0068 -2.7666 84DOPC H12B 2355 3.570 4.182 8.965 0.3128 1.2328 2.8313 84DOPC C13 2356 3.353 4.181 9.113 -0.1164 -0.1959 0.2114 84DOPC H13A 2357 3.315 4.131 9.025 -0.2485 0.1846 0.0470 84DOPC H13B 2358 3.425 4.116 9.159 0.8818 1.4768 1.1366 84DOPC H13C 2359 3.281 4.207 9.190 0.0552 -1.4559 0.8115 84DOPC C14 2360 3.332 4.402 9.020 0.2344 -0.1061 0.0837 84DOPC H14A 2361 3.374 4.494 8.984 -2.1469 0.4417 -1.5523 84DOPC H14B 2362 3.263 4.364 8.946 -0.8264 0.3772 0.8055 84DOPC H14C 2363 3.269 4.423 9.105 -0.2240 -0.1946 -0.2334 84DOPC C15 2364 3.511 4.355 9.174 -0.4115 -0.5033 0.1385 84DOPC H15A 2365 3.453 4.396 9.255 0.8944 0.2493 0.7190 84DOPC H15B 2366 3.579 4.432 9.142 -0.3511 -1.4268 -2.2101 84DOPC H15C 2367 3.564 4.276 9.225 -0.5551 -1.4068 -1.0659 84DOPC C11 2368 3.605 4.369 8.873 0.3797 0.1044 0.7575 84DOPC H11A 2369 3.643 4.324 8.779 -1.3504 3.2237 -1.6422 84DOPC H11B 2370 3.551 4.462 8.845 -0.3013 -0.2494 0.8882 84DOPC P 2371 3.826 4.302 8.993 -0.0979 -0.1879 -0.2202 84DOPC O13 2372 3.790 4.161 8.971 -0.0051 -0.3791 0.0519 84DOPC O14 2373 3.899 4.328 9.120 -0.1791 0.4545 0.1971 84DOPC O12 2374 3.711 4.405 8.964 0.1624 0.3713 -0.4551 84DOPC O11 2375 3.918 4.341 8.865 -0.1737 0.0722 -0.0084 84DOPC C1 2376 3.955 4.475 8.851 0.3184 -0.5399 -0.2772 84DOPC HA 2377 4.030 4.497 8.930 0.5431 -0.3992 -0.5278 84DOPC HB 2378 3.878 4.554 8.868 2.8676 1.7789 1.3153 84DOPC C2 2379 4.023 4.507 8.711 0.3953 -0.3038 1.0292 84DOPC HS 2380 4.051 4.614 8.703 -0.9233 0.1276 1.8484 84DOPC O21 2381 3.946 4.469 8.598 0.5021 0.4032 0.6964 84DOPC C21 2382 3.828 4.522 8.580 0.4370 0.2728 0.0030 84DOPC O22 2383 3.781 4.614 8.646 -0.1221 -0.4907 0.0448 84DOPC C22 2384 3.766 4.455 8.458 0.3014 0.4781 -0.9266 84DOPC H2R 2385 3.767 4.344 8.466 -0.0246 0.4816 -0.8632 84DOPC H2S 2386 3.819 4.481 8.363 1.8488 0.4541 -0.1066 84DOPC C3 2387 4.151 4.432 8.714 -0.3411 0.1720 1.1427 84DOPC HX 2388 4.134 4.334 8.764 0.0752 -0.4627 0.0706 84DOPC HY 2389 4.226 4.478 8.782 -0.2833 1.3899 0.2926 84DOPC O31 2390 4.208 4.423 8.584 1.1105 -0.0787 -0.4474 84DOPC C31 2391 4.243 4.304 8.537 -0.0601 0.4078 -0.4691 84DOPC O32 2392 4.249 4.200 8.600 0.3210 -0.2219 1.1126 84DOPC C32 2393 4.266 4.328 8.387 0.2484 1.0968 -0.0820 84DOPC H2X 2394 4.335 4.412 8.365 0.2116 0.8794 -1.0908 84DOPC H2Y 2395 4.311 4.236 8.344 -1.1784 0.5573 -0.5031 84DOPC C23 2396 3.619 4.495 8.451 0.6450 -0.0325 -0.4711 84DOPC H3R 2397 3.595 4.603 8.438 -0.0447 0.0112 0.9589 84DOPC H3S 2398 3.567 4.464 8.544 0.8949 1.4907 0.1989 84DOPC C24 2399 3.545 4.428 8.336 0.1878 -0.2960 0.4964 84DOPC H4R 2400 3.438 4.460 8.331 0.1481 -0.4535 0.3568 84DOPC H4S 2401 3.556 4.318 8.338 -2.2019 -0.6976 -1.7411 84DOPC C25 2402 3.602 4.473 8.200 -0.1614 -0.1399 0.0845 84DOPC H5R 2403 3.711 4.455 8.188 -0.0186 1.1458 -0.7362 84DOPC H5S 2404 3.591 4.583 8.190 1.3765 0.2798 2.2240 84DOPC C26 2405 3.532 4.402 8.085 -0.0687 0.4761 0.1645 84DOPC H6R 2406 3.434 4.357 8.109 -0.2025 -1.0590 -2.7991 84DOPC H6S 2407 3.593 4.314 8.056 -0.0617 0.2503 0.8489 84DOPC C27 2408 3.516 4.485 7.959 -0.5453 -0.5736 -0.1571 84DOPC H7R 2409 3.616 4.529 7.938 -1.2141 -0.2034 -2.9312 84DOPC H7S 2410 3.440 4.561 7.984 0.6755 -0.5524 4.3547 84DOPC C28 2411 3.467 4.419 7.821 -0.6334 -0.1602 -0.6920 84DOPC H8R 2412 3.544 4.340 7.807 -3.3890 -3.1493 -0.0959 84DOPC H8S 2413 3.463 4.509 7.755 -1.0206 1.9022 1.9681 84DOPC C29 2414 3.328 4.359 7.819 0.1346 -0.3825 0.9435 84DOPC H9R 2415 3.252 4.419 7.872 -0.3691 0.0191 -0.2035 84DOPC C210 2416 3.294 4.243 7.771 -0.5454 0.5794 0.0831 84DOPC H10R 2417 3.189 4.210 7.777 -0.2510 -0.5795 -0.7099 84DOPC C211 2418 3.388 4.146 7.700 0.2796 0.6534 0.6073 84DOPC H11R 2419 3.335 4.049 7.714 0.4808 0.8114 2.7387 84DOPC H11S 2420 3.484 4.137 7.753 0.7290 -0.3756 -0.3331 84DOPC C212 2421 3.412 4.175 7.548 0.0411 -0.5311 -0.4051 84DOPC H12R 2422 3.471 4.268 7.532 1.5721 -1.2676 0.6875 84DOPC H12S 2423 3.316 4.173 7.493 -0.1021 2.8345 -0.4771 84DOPC C213 2424 3.497 4.067 7.483 0.1890 0.5239 -0.2425 84DOPC H13R 2425 3.441 3.971 7.475 0.6813 -0.2244 3.3324 84DOPC H13S 2426 3.591 4.053 7.541 0.5171 2.2323 -0.2998 84DOPC C214 2427 3.549 4.111 7.350 0.7138 0.4050 0.0952 84DOPC H14R 2428 3.605 4.206 7.358 -0.8060 1.1931 2.1292 84DOPC H14S 2429 3.471 4.118 7.271 1.5147 -0.5062 -0.8041 84DOPC C215 2430 3.659 4.009 7.306 -1.4466 0.3993 -0.4467 84DOPC H15R 2431 3.632 3.902 7.321 -0.4822 0.0352 -1.2096 84DOPC H15S 2432 3.746 4.031 7.371 0.4129 -1.3796 -2.2068 84DOPC C216 2433 3.712 4.033 7.163 0.6571 0.0863 0.2875 84DOPC H16R 2434 3.643 3.984 7.091 0.0466 0.5209 0.5678 84DOPC H16S 2435 3.816 3.998 7.148 1.0156 0.6678 1.3070 84DOPC C217 2436 3.713 4.177 7.114 0.1274 0.2489 -0.5028 84DOPC H17R 2437 3.751 4.245 7.193 1.7880 -0.4348 -0.6612 84DOPC H17S 2438 3.610 4.199 7.078 -0.0381 -0.7871 -0.7061 84DOPC C218 2439 3.809 4.208 6.997 -0.0265 0.1275 0.2990 84DOPC H18R 2440 3.755 4.165 6.910 -0.8133 1.6058 0.0149 84DOPC H18S 2441 3.903 4.151 7.008 0.1537 0.6797 1.8270 84DOPC H18T 2442 3.826 4.317 6.982 0.0988 -0.1954 -2.3430 84DOPC C33 2443 4.126 4.337 8.317 -0.0493 -0.3588 -0.4790 84DOPC H3X 2444 4.092 4.441 8.338 -1.3527 -0.9196 0.3076 84DOPC H3Y 2445 4.054 4.265 8.361 -1.4544 0.6504 -1.0402 84DOPC C34 2446 4.137 4.313 8.162 -0.0478 0.2303 0.0430 84DOPC H4X 2447 4.035 4.325 8.119 -1.0816 -0.0899 2.2498 84DOPC H4Y 2448 4.175 4.210 8.151 2.8600 0.9460 2.2070 84DOPC C35 2449 4.213 4.429 8.098 0.0100 -0.1538 0.1884 84DOPC H5X 2450 4.319 4.411 8.124 0.0709 -0.1777 -0.0742 84DOPC H5Y 2451 4.188 4.522 8.154 1.5828 -0.5460 1.6206 84DOPC C36 2452 4.190 4.437 7.945 0.2801 -0.3782 0.3179 84DOPC H6X 2453 4.277 4.485 7.896 0.2657 -2.4873 -2.0269 84DOPC H6Y 2454 4.184 4.334 7.902 -0.9631 -0.0773 -0.2612 84DOPC C37 2455 4.062 4.521 7.914 0.0109 0.1479 -0.0254 84DOPC H7X 2456 3.973 4.458 7.934 -0.7838 1.8304 2.1744 84DOPC H7Y 2457 4.060 4.611 7.980 1.4682 1.3167 -1.4953 84DOPC C38 2458 4.058 4.554 7.763 -0.1231 -0.2618 -0.3564 84DOPC H8X 2459 4.033 4.459 7.710 -0.3516 -0.1136 -0.5133 84DOPC H8Y 2460 4.161 4.581 7.731 -0.1927 0.2410 -0.1589 84DOPC C39 2461 3.954 4.660 7.736 0.6227 0.3726 0.8783 84DOPC H9X 2462 3.976 4.762 7.770 0.0674 1.0282 -0.6720 84DOPC C310 2463 3.842 4.632 7.670 -0.0696 -0.4353 -0.4996 84DOPC H10X 2464 3.764 4.708 7.653 0.5590 0.3962 0.2101 84DOPC C311 2465 3.803 4.502 7.607 -0.0214 -0.0936 0.3667 84DOPC H11X 2466 3.715 4.450 7.652 -0.5319 -1.0778 -1.6360 84DOPC H11Y 2467 3.888 4.432 7.593 1.0103 1.2192 -0.0790 84DOPC C312 2468 3.757 4.506 7.456 -0.4533 0.3129 0.6850 84DOPC H12X 2469 3.764 4.408 7.403 1.8923 1.0948 -0.6204 84DOPC H12Y 2470 3.821 4.571 7.393 2.3034 -0.3737 2.5994 84DOPC C313 2471 3.610 4.552 7.450 -0.6517 -0.6754 -0.3021 84DOPC H13X 2472 3.551 4.483 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6.559 6.044 7.327 0.0938 -0.3825 -0.5378 87DOPC H14R 2842 6.633 6.083 7.400 -0.7609 -0.8147 0.5915 87DOPC H14S 2843 6.492 6.126 7.294 0.8393 0.7755 0.7521 87DOPC C215 2844 6.624 6.010 7.185 0.0789 0.0510 -0.2182 87DOPC H15R 2845 6.706 5.936 7.199 1.6144 1.3460 -1.8290 87DOPC H15S 2846 6.687 6.100 7.169 1.3068 -0.7167 0.1652 87DOPC C216 2847 6.520 5.990 7.078 0.2154 0.1855 -0.3925 87DOPC H16R 2848 6.454 6.076 7.058 -1.6108 0.1935 4.3262 87DOPC H16S 2849 6.439 5.918 7.103 -0.6087 1.6829 1.5134 87DOPC C217 2850 6.587 5.939 6.942 -0.2409 -1.3076 -0.1263 87DOPC H17R 2851 6.503 5.906 6.877 -1.0071 0.6729 -0.2094 87DOPC H17S 2852 6.656 5.855 6.968 -1.3307 -1.5717 2.1505 87DOPC C218 2853 6.651 6.046 6.847 0.1155 0.4078 0.0299 87DOPC H18R 2854 6.575 6.109 6.796 2.4122 1.4405 -2.3314 87DOPC H18S 2855 6.710 6.006 6.763 -0.1089 2.7741 -1.3592 87DOPC H18T 2856 6.723 6.105 6.907 0.8700 -1.6058 1.1903 87DOPC C33 2857 6.646 5.094 8.692 0.3031 -0.9008 -0.0984 87DOPC H3X 2858 6.563 5.114 8.763 -1.0827 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88DOPC C311 3017 5.879 3.777 7.919 0.1989 -0.3645 0.1920 88DOPC H11X 3018 5.854 3.699 7.994 -0.1890 -1.6747 -1.2504 88DOPC H11Y 3019 5.960 3.733 7.857 1.2767 0.1142 1.2200 88DOPC C312 3020 5.750 3.806 7.841 0.2300 -0.0906 -0.6715 88DOPC H12X 3021 5.661 3.817 7.905 -0.0731 0.0362 -1.1067 88DOPC H12Y 3022 5.727 3.710 7.789 1.5376 -1.4150 1.0757 88DOPC C313 3023 5.743 3.919 7.735 0.1747 0.1896 -0.7799 88DOPC H13X 3024 5.753 4.018 7.785 3.0542 -0.1809 -0.4265 88DOPC H13Y 3025 5.831 3.898 7.670 0.2347 -4.4147 0.4661 88DOPC C314 3026 5.615 3.921 7.645 0.2291 0.6912 0.0546 88DOPC H14X 3027 5.523 3.929 7.706 -1.2096 0.6069 -1.9800 88DOPC H14Y 3028 5.609 4.015 7.585 -0.9715 0.9725 0.5889 88DOPC C315 3029 5.605 3.804 7.535 0.3229 -0.4630 0.3050 88DOPC H15X 3030 5.511 3.809 7.475 -0.5267 0.0641 1.6237 88DOPC H15Y 3031 5.598 3.709 7.592 1.9898 -1.2215 -0.7060 88DOPC C316 3032 5.719 3.807 7.431 0.0508 -0.0170 -0.4184 88DOPC H16X 3033 5.807 3.804 7.500 -0.8646 -0.1869 0.7683 88DOPC H16Y 3034 5.731 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8.512 0.4459 -0.0070 -0.6163 89DOPC HS 3070 5.098 3.026 8.539 -0.3610 -1.4442 1.3793 89DOPC O21 3071 4.982 3.191 8.542 0.1640 0.2147 -0.3547 89DOPC C21 3072 5.059 3.266 8.466 0.1068 0.5523 -0.1957 89DOPC O22 3073 5.162 3.222 8.414 -0.0072 -0.6428 0.1425 89DOPC C22 3074 4.997 3.408 8.453 -0.0084 0.1162 -1.1321 89DOPC H2R 3075 5.016 3.449 8.555 1.6518 -1.1875 -0.8698 89DOPC H2S 3076 4.887 3.401 8.437 -0.4020 -0.8059 1.4284 89DOPC C3 3077 4.971 3.002 8.355 -0.0789 -0.0867 0.2797 89DOPC HX 3078 5.012 2.899 8.343 2.8131 1.0631 -0.4541 89DOPC HY 3079 5.047 3.050 8.290 1.0581 1.5423 2.6722 89DOPC O31 3080 4.838 3.027 8.302 0.6153 0.0560 0.2411 89DOPC C31 3081 4.765 2.916 8.292 -0.2957 0.1573 0.3016 89DOPC O32 3082 4.792 2.808 8.341 0.0418 0.6092 -0.3465 89DOPC C32 3083 4.659 2.925 8.184 -0.2465 0.4525 0.0922 89DOPC H2X 3084 4.601 3.018 8.204 -2.3918 -0.4468 -1.5490 89DOPC H2Y 3085 4.711 2.944 8.088 1.4821 -1.2095 0.6503 89DOPC C23 3086 5.071 3.507 8.355 -0.2587 -0.0050 0.1052 89DOPC H3R 3087 5.177 3.480 8.335 -0.5391 -0.5770 -0.6152 89DOPC H3S 3088 5.066 3.611 8.394 1.4208 -0.1716 0.8922 89DOPC C24 3089 5.000 3.509 8.222 -0.2968 0.4319 -0.1149 89DOPC H4R 3090 5.028 3.607 8.179 -0.3856 0.6448 0.3085 89DOPC H4S 3091 4.889 3.515 8.235 -0.4388 -2.3775 0.5700 89DOPC C25 3092 5.037 3.394 8.133 -0.0742 0.1467 -0.3642 89DOPC H5R 3093 5.005 3.297 8.177 0.9420 0.7315 1.8135 89DOPC H5S 3094 5.148 3.387 8.123 0.0026 0.3793 0.2849 89DOPC C26 3095 4.974 3.407 7.992 0.2680 0.2222 0.1788 89DOPC H6R 3096 5.032 3.489 7.943 3.2350 -1.0762 1.2433 89DOPC H6S 3097 4.866 3.432 7.994 0.3276 0.5194 -0.1899 89DOPC C27 3098 4.979 3.272 7.910 0.1334 -0.2442 0.6039 89DOPC H7R 3099 4.913 3.199 7.962 2.7526 -0.9661 3.2086 89DOPC H7S 3100 5.080 3.226 7.909 0.7941 1.1570 -0.2329 89DOPC C28 3101 4.959 3.289 7.762 -0.3635 -0.0533 0.2881 89DOPC H8R 3102 5.056 3.282 7.708 0.6638 -1.4170 2.2005 89DOPC H8S 3103 4.927 3.395 7.754 0.2390 0.1903 0.9787 89DOPC C29 3104 4.873 3.200 7.684 0.4670 1.0302 0.0897 89DOPC 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90DOPC C211 3246 5.303 6.206 7.420 0.7447 0.0318 0.6352 90DOPC H11R 3247 5.297 6.303 7.476 0.3571 -1.0724 2.6057 90DOPC H11S 3248 5.239 6.133 7.474 0.1772 0.1797 0.1746 90DOPC C212 3249 5.234 6.232 7.280 0.4479 -0.1328 -0.3505 90DOPC H12R 3250 5.124 6.229 7.298 0.7634 -1.4714 1.7658 90DOPC H12S 3251 5.260 6.140 7.224 -0.7252 -1.2211 0.8482 90DOPC C213 3252 5.299 6.340 7.196 -0.1691 0.1422 -1.0325 90DOPC H13R 3253 5.287 6.318 7.088 2.3562 0.8019 -1.5112 90DOPC H13S 3254 5.408 6.351 7.213 -0.6536 2.4180 1.2842 90DOPC C214 3255 5.249 6.480 7.235 0.0801 0.1436 -0.1947 90DOPC H14R 3256 5.314 6.554 7.185 2.2067 -1.3414 0.2399 90DOPC H14S 3257 5.254 6.502 7.344 0.4928 -1.2723 0.0865 90DOPC C215 3258 5.108 6.503 7.161 0.6589 0.2854 -0.6996 90DOPC H15R 3259 5.071 6.604 7.188 1.9738 0.1389 1.9769 90DOPC H15S 3260 5.032 6.433 7.202 0.4750 2.0926 2.3755 90DOPC C216 3261 5.103 6.480 7.016 -0.2164 -0.3324 -0.0374 90DOPC H16R 3262 5.126 6.378 6.979 -0.0364 -0.2251 -0.2219 90DOPC H16S 3263 5.168 6.559 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90DOPC H6X 3281 5.667 6.752 7.642 0.9974 0.0587 0.5880 90DOPC H6Y 3282 5.646 6.593 7.609 1.2633 0.8143 0.0550 90DOPC C37 3283 5.472 6.697 7.552 0.3093 -0.1406 -0.0343 90DOPC H7X 3284 5.390 6.622 7.563 -0.1401 0.4158 0.4897 90DOPC H7Y 3285 5.424 6.792 7.583 -2.8740 -1.6184 -0.0320 90DOPC C38 3286 5.525 6.698 7.402 0.2072 -0.5149 -0.3296 90DOPC H8X 3287 5.609 6.771 7.395 -1.1570 1.2171 0.7115 90DOPC H8Y 3288 5.435 6.727 7.345 -0.3450 -0.7843 0.3901 90DOPC C39 3289 5.580 6.561 7.366 0.6442 0.3251 -0.2282 90DOPC H9X 3290 5.507 6.479 7.373 0.3813 0.5545 -0.2618 90DOPC C310 3291 5.708 6.534 7.323 -0.2381 0.7865 0.0374 90DOPC H10X 3292 5.725 6.430 7.291 2.0121 1.2419 -0.3869 90DOPC C311 3293 5.824 6.628 7.312 0.2015 0.1883 -0.2834 90DOPC H11X 3294 5.857 6.652 7.415 -2.6075 0.7677 0.5669 90DOPC H11Y 3295 5.793 6.724 7.264 1.5209 -0.0634 -1.7244 90DOPC C312 3296 5.943 6.568 7.236 -0.5947 0.6656 -0.2026 90DOPC H12X 3297 5.918 6.526 7.136 0.7332 -0.9740 0.1114 90DOPC H12Y 3298 5.979 6.477 7.289 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91DOPC H17S 3404 4.756 3.604 7.041 -0.2826 -1.1879 1.8311 91DOPC C218 3405 4.585 3.647 6.906 -1.1093 -0.4442 -0.6980 91DOPC H18R 3406 4.623 3.643 6.802 0.7271 0.9983 -0.1446 91DOPC H18S 3407 4.583 3.754 6.936 0.8845 0.2250 -2.6771 91DOPC H18T 3408 4.484 3.602 6.894 -0.9124 -1.0780 -0.0650 91DOPC C33 3409 4.065 3.297 8.312 -0.3877 -0.3064 0.0960 91DOPC H3X 3410 3.978 3.283 8.379 -1.1434 1.6657 -0.3970 91DOPC H3Y 3411 4.159 3.286 8.370 0.3691 -1.6995 -1.3197 91DOPC C34 3412 4.075 3.197 8.198 -0.3922 0.3381 0.5272 91DOPC H4X 3413 4.091 3.100 8.249 -1.2449 0.0907 0.3312 91DOPC H4Y 3414 4.162 3.215 8.130 -1.2614 0.4447 -0.5758 91DOPC C35 3415 3.955 3.181 8.094 -0.1208 0.5044 0.2647 91DOPC H5X 3416 3.853 3.176 8.137 0.8151 2.8043 3.0991 91DOPC H5Y 3417 3.966 3.077 8.057 2.5679 0.7227 0.1951 91DOPC C36 3418 3.956 3.256 7.957 0.2410 -0.5764 -0.7576 91DOPC H6X 3419 3.929 3.363 7.972 -1.5219 -0.9119 -1.3169 91DOPC H6Y 3420 4.050 3.242 7.900 -0.4550 -0.4092 -1.9582 91DOPC C37 3421 3.833 3.206 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-0.1350 98DOPC H13X 4404 4.929 7.439 7.158 -0.1395 -0.7489 0.7863 98DOPC H13Y 4405 4.991 7.581 7.244 0.8539 2.3288 -1.8125 98DOPC C314 4406 5.008 7.591 7.025 0.2075 0.2561 0.5862 98DOPC H14X 4407 5.105 7.644 7.021 -0.0145 0.5948 -1.2569 98DOPC H14Y 4408 4.997 7.516 6.943 -0.0893 0.9953 -0.0627 98DOPC C315 4409 4.905 7.705 7.008 0.2127 -0.5618 -0.1770 98DOPC H15X 4410 4.904 7.778 7.092 -2.4618 -1.3979 0.6051 98DOPC H15Y 4411 4.805 7.658 7.011 0.1083 -0.4763 -1.6805 98DOPC C316 4412 4.918 7.766 6.870 -0.6597 -0.0227 -0.0743 98DOPC H16X 4413 4.848 7.852 6.864 0.0769 0.5760 -0.3551 98DOPC H16Y 4414 5.022 7.804 6.858 0.3468 -2.0438 1.5422 98DOPC C317 4415 4.885 7.666 6.753 0.3649 -0.3010 -0.1344 98DOPC H17X 4416 4.966 7.591 6.741 0.8577 0.3894 -1.2860 98DOPC H17Y 4417 4.785 7.621 6.771 -0.5603 1.5665 -0.3085 98DOPC C318 4418 4.886 7.734 6.613 -0.1897 -0.1883 -0.3825 98DOPC H18X 4419 4.795 7.797 6.597 -1.0919 -0.9938 1.2783 98DOPC H18Y 4420 4.980 7.792 6.600 -0.4562 -0.2531 -3.2241 98DOPC H18Z 4421 4.883 7.663 6.527 0.5729 -0.9662 0.2280 99DOPC N 4422 2.764 3.880 8.705 -0.1053 0.2025 0.2737 99DOPC C12 4423 2.851 3.960 8.608 0.3482 -0.2622 -0.0028 99DOPC H12A 4424 2.897 4.038 8.666 -0.6515 -0.2196 0.7613 99DOPC H12B 4425 2.795 3.999 8.524 0.9153 -0.3720 -0.4426 99DOPC C13 4426 2.644 3.958 8.742 0.3044 0.8640 0.6775 99DOPC H13A 4427 2.670 4.056 8.779 0.9184 1.1180 -0.4034 99DOPC H13B 4428 2.587 3.967 8.651 -1.1851 0.3059 1.5052 99DOPC H13C 4429 2.580 3.905 8.811 0.5102 -0.1659 0.0919 99DOPC C14 4430 2.831 3.848 8.834 0.9633 0.7181 -0.3110 99DOPC H14A 4431 2.766 3.783 8.892 1.6565 0.1892 -0.1081 99DOPC H14B 4432 2.919 3.786 8.821 0.4251 -0.2434 0.5235 99DOPC H14C 4433 2.854 3.941 8.883 -0.9015 -0.2770 2.6994 99DOPC C15 4434 2.738 3.755 8.632 0.0627 0.1126 0.3504 99DOPC H15A 4435 2.716 3.780 8.529 0.1089 0.7690 0.4977 99DOPC H15B 4436 2.664 3.694 8.683 0.2188 0.0033 0.4461 99DOPC H15C 4437 2.821 3.686 8.626 -2.7052 -3.4157 -2.4403 99DOPC C11 4438 2.970 3.887 8.544 -0.4990 -0.6488 0.1265 99DOPC H11A 4439 2.942 3.815 8.463 -1.4369 1.2263 -1.2921 99DOPC H11B 4440 3.028 3.964 8.487 1.1961 -1.1729 1.0706 99DOPC P 4441 3.175 3.905 8.706 0.2149 -0.1891 -0.0252 99DOPC O13 4442 3.229 3.824 8.815 0.3117 0.2100 0.7785 99DOPC O14 4443 3.126 4.044 8.731 0.1697 -0.2521 -0.3698 99DOPC O12 4444 3.051 3.824 8.645 0.1790 -0.2306 0.0868 99DOPC O11 4445 3.287 3.906 8.598 0.3558 0.2220 0.1699 99DOPC C1 4446 3.369 4.017 8.590 0.6595 0.9517 -0.1469 99DOPC HA 4447 3.440 4.029 8.675 1.4123 0.3468 -0.6742 99DOPC HB 4448 3.304 4.106 8.577 1.6276 2.3092 3.0914 99DOPC C2 4449 3.464 4.014 8.473 -0.2625 0.2562 1.1328 99DOPC HS 4450 3.512 4.114 8.461 0.2755 -0.0149 0.9883 99DOPC O21 4451 3.400 3.962 8.357 -0.5188 -0.3761 0.8897 99DOPC C21 4452 3.308 4.038 8.305 -0.0207 -0.0673 -0.2475 99DOPC O22 4453 3.290 4.154 8.326 0.5851 0.1522 -0.1276 99DOPC C22 4454 3.230 3.965 8.199 0.3422 -0.4989 -0.3307 99DOPC H2R 4455 3.177 4.042 8.138 -0.9409 -2.0962 -1.3138 99DOPC H2S 4456 3.154 3.905 8.253 -0.2312 -0.5707 -1.1986 99DOPC C3 4457 3.593 3.927 8.505 0.2284 0.0701 0.3234 99DOPC HX 4458 3.557 3.823 8.521 -1.0333 0.4202 -0.0846 99DOPC HY 4459 3.640 3.954 8.601 0.0454 -0.0368 0.4437 99DOPC O31 4460 3.695 3.935 8.408 0.1451 0.3049 0.5268 99DOPC C31 4461 3.694 3.851 8.306 0.3468 0.1793 0.3242 99DOPC O32 4462 3.605 3.765 8.290 0.0968 0.3886 -0.2766 99DOPC C32 4463 3.809 3.874 8.211 -0.0610 0.0101 -0.1843 99DOPC H2X 4464 3.890 3.802 8.235 -2.2053 -1.9886 1.5574 99DOPC H2Y 4465 3.768 3.841 8.113 -0.4624 1.0041 -0.3621 99DOPC C23 4466 3.310 3.868 8.116 0.5220 -0.0159 0.0447 99DOPC H3R 4467 3.247 3.788 8.071 0.3412 1.1847 -2.0045 99DOPC H3S 4468 3.381 3.805 8.173 0.2521 0.0431 0.4455 99DOPC C24 4469 3.399 3.937 8.011 -0.3039 0.1932 -0.6375 99DOPC H4R 4470 3.473 3.998 8.068 -0.2215 -1.5066 1.1594 99DOPC H4S 4471 3.336 3.993 7.939 0.4975 1.2964 -0.5159 99DOPC C25 4472 3.495 3.852 7.924 0.6398 0.0431 -0.1576 99DOPC H5R 4473 3.571 3.814 7.996 0.1319 0.2600 0.5060 99DOPC H5S 4474 3.550 3.924 7.860 1.9916 -0.3931 0.4781 99DOPC C26 4475 3.434 3.753 7.830 -0.4519 -0.1207 -0.0340 99DOPC H6R 4476 3.363 3.810 7.766 1.5730 0.4422 -1.8705 99DOPC H6S 4477 3.371 3.686 7.892 0.2553 -0.0433 0.7964 99DOPC C27 4478 3.533 3.670 7.746 -0.8332 0.1368 -0.3355 99DOPC H7R 4479 3.484 3.572 7.728 3.3375 -2.3699 0.6726 99DOPC H7S 4480 3.608 3.643 7.823 -1.0531 -1.0295 -0.5227 99DOPC C28 4481 3.596 3.732 7.618 -0.3266 0.2076 0.6940 99DOPC H8R 4482 3.631 3.832 7.650 2.0914 0.1788 -1.5071 99DOPC H8S 4483 3.519 3.752 7.541 -0.2169 1.7188 0.9386 99DOPC C29 4484 3.696 3.635 7.551 -0.0040 -0.5961 -0.3499 99DOPC H9R 4485 3.652 3.564 7.479 -2.1496 0.9373 -0.6571 99DOPC C210 4486 3.832 3.626 7.562 -0.2558 0.1902 0.0415 99DOPC H10R 4487 3.882 3.548 7.503 -1.5013 -2.2163 1.9837 99DOPC C211 4488 3.918 3.720 7.638 -0.3548 -1.1910 -0.0871 99DOPC H11R 4489 3.858 3.813 7.651 -2.8511 -2.4384 -1.8382 99DOPC H11S 4490 4.014 3.740 7.587 0.3368 0.5029 1.7166 99DOPC C212 4491 3.959 3.661 7.779 -0.1701 0.4637 -0.2901 99DOPC H12R 4492 3.994 3.559 7.752 0.3640 1.0435 -1.8852 99DOPC H12S 4493 3.861 3.667 7.831 -0.1072 0.5183 -0.1768 99DOPC C213 4494 4.094 3.717 7.845 0.4291 0.0256 0.3635 99DOPC H13R 4495 4.072 3.816 7.892 0.6188 0.1628 0.1640 99DOPC H13S 4496 4.166 3.751 7.768 -0.1844 0.1534 -0.1625 99DOPC C214 4497 4.153 3.628 7.956 -0.1808 0.5241 -0.2446 99DOPC H14R 4498 4.176 3.524 7.923 1.0404 0.7110 -0.0346 99DOPC H14S 4499 4.098 3.621 8.052 0.0121 -2.5850 -0.2492 99DOPC C215 4500 4.285 3.689 7.996 0.2869 -0.2882 0.3245 99DOPC H15R 4501 4.340 3.730 7.909 -1.3681 -1.0397 -1.1419 99DOPC H15S 4502 4.358 3.620 8.044 1.0571 0.7255 0.6531 99DOPC C216 4503 4.260 3.804 8.094 1.3040 0.0561 0.6729 99DOPC H16R 4504 4.177 3.770 8.159 -0.8265 0.6272 -1.5849 99DOPC H16S 4505 4.222 3.889 8.034 0.2350 -0.7649 0.1667 99DOPC C217 4506 4.391 3.850 8.158 0.3066 -0.2888 0.1729 99DOPC H17R 4507 4.473 3.856 8.084 -0.5758 -2.2675 -1.0494 99DOPC H17S 4508 4.432 3.765 8.216 -1.8239 -2.5745 -1.4873 99DOPC C218 4509 4.383 3.962 8.260 0.3376 -0.0289 0.9767 99DOPC H18R 4510 4.484 3.991 8.297 1.8783 0.4230 -3.0398 99DOPC H18S 4511 4.319 3.938 8.348 -3.0507 -1.5838 -1.7022 99DOPC H18T 4512 4.353 4.055 8.208 2.3985 -0.1745 -0.6123 99DOPC C33 4513 3.866 4.018 8.211 -0.2502 -0.2764 -0.3464 99DOPC H3X 4514 3.977 4.015 8.205 -0.2387 -0.3576 -0.1081 99DOPC H3Y 4515 3.850 4.067 8.309 -1.2795 0.8329 -1.0313 99DOPC C34 4516 3.800 4.102 8.101 0.9705 0.1444 -0.0440 99DOPC H4X 4517 3.835 4.205 8.119 -1.4033 0.9764 0.0909 99DOPC H4Y 4518 3.690 4.097 8.109 0.9396 0.4529 -0.2719 99DOPC C35 4519 3.844 4.061 7.963 -0.4185 -0.2385 0.7305 99DOPC H5X 4520 3.795 3.967 7.927 -0.7356 -0.6524 2.1762 99DOPC H5Y 4521 3.953 4.047 7.946 -0.5237 1.9779 -2.7170 99DOPC C36 4522 3.809 4.173 7.861 -0.0472 0.6691 -0.7138 99DOPC H6X 4523 3.701 4.191 7.882 0.0291 -0.2658 0.5364 99DOPC H6Y 4524 3.863 4.269 7.879 0.7454 -0.1762 1.7994 99DOPC C37 4525 3.834 4.141 7.717 -0.1108 0.4083 0.6956 99DOPC H7X 4526 3.762 4.065 7.678 1.5334 0.3573 -2.5996 99DOPC H7Y 4527 3.805 4.230 7.657 0.8255 0.9679 1.0658 99DOPC C38 4528 3.979 4.099 7.673 0.4097 0.2032 -0.5330 99DOPC H8X 4529 4.018 4.003 7.713 -0.5729 0.4074 0.9995 99DOPC H8Y 4530 4.039 4.183 7.714 0.7590 -0.2075 -0.2007 99DOPC C39 4531 3.995 4.090 7.523 0.3840 0.3146 -0.8731 99DOPC H9X 4532 3.906 4.055 7.467 -2.1249 0.3741 2.7092 99DOPC C310 4533 4.106 4.126 7.455 -0.4538 -0.1517 0.3146 99DOPC H10X 4534 4.098 4.114 7.346 1.1339 -0.6995 0.2390 99DOPC C311 4535 4.233 4.189 7.504 0.7903 0.5076 0.6921 99DOPC H11X 4536 4.307 4.109 7.524 -0.8685 -0.5876 2.9989 99DOPC H11Y 4537 4.220 4.238 7.603 -1.5819 -0.4016 0.8933 99DOPC C312 4538 4.282 4.301 7.409 -0.0007 0.1556 0.0613 99DOPC H12X 4539 4.292 4.260 7.306 -1.7513 0.9661 -0.4830 99DOPC H12Y 4540 4.381 4.338 7.442 1.1342 -2.4293 -0.2003 99DOPC C313 4541 4.182 4.417 7.395 -0.2274 -1.1208 -0.6090 99DOPC H13X 4542 4.083 4.376 7.368 0.4810 -2.3109 -1.4697 99DOPC H13Y 4543 4.183 4.483 7.485 -0.6075 0.5125 -1.7570 99DOPC C314 4544 4.232 4.502 7.274 0.9404 -0.6883 0.7891 99DOPC H14X 4545 4.320 4.566 7.301 -0.5285 1.7057 0.2324 99DOPC H14Y 4546 4.261 4.434 7.191 -1.1041 -0.0132 -0.5619 99DOPC C315 4547 4.124 4.587 7.206 0.3952 -0.4214 0.2222 99DOPC H15X 4548 4.033 4.529 7.179 0.1552 -0.6994 1.5968 99DOPC H15Y 4549 4.160 4.629 7.110 -3.1650 0.7614 -0.7541 99DOPC C316 4550 4.088 4.701 7.299 0.7153 -1.4261 -0.3556 99DOPC H16X 4551 4.029 4.658 7.383 0.9991 -2.0497 -0.4710 99DOPC H16Y 4552 4.182 4.750 7.335 0.4591 -2.5317 2.0293 99DOPC C317 4553 3.993 4.800 7.231 0.1701 0.1693 -0.1075 99DOPC H17X 4554 4.044 4.861 7.153 1.4344 1.1107 1.3783 99DOPC H17Y 4555 3.913 4.748 7.175 -0.5589 0.9217 0.2046 99DOPC C318 4556 3.934 4.909 7.319 0.7902 -0.0195 0.3871 99DOPC H18X 4557 3.923 4.875 7.425 -0.6957 0.4144 0.3969 99DOPC H18Y 4558 3.993 5.002 7.332 -0.4110 0.7710 0.3585 99DOPC H18Z 4559 3.837 4.949 7.282 1.3338 0.6044 -0.3745 100DOPC N 4560 7.863 5.192 9.134 0.0699 -0.0657 -0.4005 100DOPC C12 4561 7.818 5.256 9.003 0.3932 -0.0203 0.1465 100DOPC H12A 4562 7.721 5.222 8.972 -1.6271 3.2069 2.2585 100DOPC H12B 4563 7.894 5.228 8.932 0.4108 -0.9048 0.5021 100DOPC C13 4564 7.781 5.249 9.248 0.1684 0.0631 -0.1235 100DOPC H13A 4565 7.679 5.212 9.248 0.2087 -0.0774 1.4133 100DOPC H13B 4566 7.820 5.212 9.341 -1.7893 -3.4856 -0.5214 100DOPC H13C 4567 7.785 5.357 9.247 0.7591 0.0522 -1.3468 100DOPC C14 4568 8.007 5.240 9.146 -0.3329 0.1696 0.7553 100DOPC H14A 4569 8.074 5.189 9.078 -0.1817 0.5296 0.6355 100DOPC H14B 4570 8.023 5.341 9.111 0.1021 0.1363 0.8504 100DOPC H14C 4571 8.051 5.232 9.245 1.9325 1.8060 -0.0412 100DOPC C15 4572 7.869 5.047 9.135 -0.3162 0.3302 -0.2266 100DOPC H15A 4573 7.904 5.012 9.231 -0.8364 -0.1525 -0.2069 100DOPC H15B 4574 7.933 5.011 9.056 1.1157 0.7866 0.6742 100DOPC H15C 4575 7.774 5.002 9.112 0.2292 -1.1737 0.2655 100DOPC C11 4576 7.809 5.411 9.001 0.2516 0.3202 -0.2352 100DOPC H11A 4577 7.908 5.448 9.034 1.6420 -3.2629 0.0533 100DOPC H11B 4578 7.808 5.453 8.898 0.7225 1.5706 0.2583 100DOPC P 4579 7.553 5.452 9.025 0.2209 0.1802 0.0894 100DOPC O13 4580 7.486 5.577 9.063 0.0882 0.3781 -0.3035 100DOPC O14 4581 7.488 5.332 9.076 -0.5472 0.7087 -0.1918 100DOPC O12 4582 7.698 5.454 9.076 -0.5938 0.0872 -0.3462 100DOPC O11 4583 7.566 5.437 8.867 -0.1396 -0.4138 0.0777 100DOPC C1 4584 7.535 5.549 8.780 0.4268 0.2525 0.4021 100DOPC HA 4585 7.605 5.629 8.812 1.2778 0.8237 -2.5809 100DOPC HB 4586 7.429 5.581 8.778 -0.5308 -2.5862 -2.1683 100DOPC C2 4587 7.564 5.523 8.626 0.0202 -0.1506 -0.0545 100DOPC HS 4588 7.528 5.609 8.566 0.4230 -0.5462 -0.8760 100DOPC O21 4589 7.518 5.399 8.578 0.3012 0.6923 0.0935 100DOPC C21 4590 7.400 5.404 8.517 0.3170 1.1443 -0.8464 100DOPC O22 4591 7.325 5.497 8.505 -0.4205 0.1956 -0.5333 100DOPC C22 4592 7.357 5.260 8.482 0.2044 0.7013 -0.5301 100DOPC H2R 4593 7.268 5.246 8.548 -0.0062 1.7631 -0.5812 100DOPC H2S 4594 7.435 5.190 8.518 -1.2425 0.2657 2.0142 100DOPC C3 4595 7.714 5.517 8.603 -0.6100 -0.6981 0.4752 100DOPC HX 4596 7.759 5.421 8.636 1.9953 0.6689 1.1576 100DOPC HY 4597 7.755 5.597 8.668 -0.2777 0.0137 -0.5922 100DOPC O31 4598 7.752 5.552 8.467 0.5915 0.1997 -0.1139 100DOPC C31 4599 7.782 5.448 8.378 -0.6233 0.1517 -0.2603 100DOPC O32 4600 7.775 5.330 8.401 0.1482 -0.2505 -0.1716 100DOPC C32 4601 7.834 5.506 8.250 -0.4930 -0.5328 0.5582 100DOPC H2X 4602 7.749 5.542 8.189 -0.1180 0.7829 0.7793 100DOPC H2Y 4603 7.890 5.600 8.268 -2.4122 0.5678 1.0831 100DOPC C23 4604 7.323 5.241 8.337 0.1008 0.1765 0.0843 100DOPC H3R 4605 7.235 5.307 8.324 -0.5444 -0.1004 2.5801 100DOPC H3S 4606 7.301 5.133 8.325 1.4115 -0.4415 2.6087 100DOPC C24 4607 7.424 5.296 8.239 -0.2393 -0.2280 0.3820 100DOPC H4R 4608 7.527 5.256 8.248 -0.2405 -0.6702 -1.2133 100DOPC H4S 4609 7.432 5.406 8.234 0.2010 -0.3223 -2.3415 100DOPC C25 4610 7.382 5.255 8.095 0.6831 -0.3578 1.0663 100DOPC H5R 4611 7.290 5.315 8.077 0.5853 -1.0782 -1.2001 100DOPC H5S 4612 7.346 5.150 8.083 -0.6349 0.1033 0.8392 100DOPC C26 4613 7.499 5.295 8.002 0.0321 -0.5881 -0.1387 100DOPC H6R 4614 7.561 5.203 8.006 -1.2361 -1.5792 -1.8979 100DOPC H6S 4615 7.547 5.389 8.036 0.4880 -0.8373 -0.0773 100DOPC C27 4616 7.446 5.295 7.850 0.3889 -0.0740 -0.4253 100DOPC H7R 4617 7.369 5.375 7.841 -0.0661 -0.2060 1.6594 100DOPC H7S 4618 7.404 5.194 7.833 -1.1957 0.7865 -1.9954 100DOPC C28 4619 7.554 5.322 7.743 -0.2145 -0.2265 -0.1510 100DOPC H8R 4620 7.524 5.288 7.641 -0.0840 -0.9132 0.0391 100DOPC H8S 4621 7.643 5.262 7.771 -1.1244 -1.9209 -0.7899 100DOPC C29 4622 7.600 5.466 7.738 -0.2904 0.0812 -0.1609 100DOPC H9R 4623 7.686 5.489 7.802 -0.4292 2.7236 -0.7896 100DOPC C210 4624 7.570 5.564 7.646 0.0020 0.0130 -0.6415 100DOPC H10R 4625 7.618 5.660 7.666 4.4287 -2.2426 0.9389 100DOPC C211 4626 7.464 5.554 7.540 -0.2724 -0.2129 -0.8304 100DOPC H11R 4627 7.366 5.563 7.591 1.5889 -0.4793 3.1260 100DOPC H11S 4628 7.463 5.448 7.506 -0.4393 -0.4517 -0.0893 100DOPC C212 4629 7.462 5.647 7.420 -0.4054 -0.4149 -0.3090 100DOPC H12R 4630 7.489 5.749 7.455 0.9842 -0.6170 -0.7467 100DOPC H12S 4631 7.360 5.653 7.377 -1.2577 0.2164 1.6618 100DOPC C213 4632 7.562 5.611 7.309 -0.2793 0.9559 0.6795 100DOPC H13R 4633 7.525 5.517 7.262 0.0276 1.4424 -0.5753 100DOPC H13S 4634 7.657 5.589 7.362 -0.2233 -0.9036 -0.1010 100DOPC C214 4635 7.572 5.720 7.203 0.4895 0.0541 0.5720 100DOPC H14R 4636 7.659 5.696 7.137 -0.6303 -0.3548 -0.8047 100DOPC H14S 4637 7.599 5.816 7.252 -0.3026 -1.0779 3.4603 100DOPC C215 4638 7.446 5.723 7.116 -0.0923 0.2981 -0.3158 100DOPC H15R 4639 7.350 5.739 7.170 -0.7572 -1.3587 -0.9595 100DOPC H15S 4640 7.432 5.624 7.068 -4.4731 0.0364 1.0259 100DOPC C216 4641 7.458 5.841 7.018 1.0709 0.2915 0.0962 100DOPC H16R 4642 7.465 5.930 7.085 -2.6612 0.3249 0.6374 100DOPC H16S 4643 7.358 5.863 6.974 0.0658 1.6157 2.7520 100DOPC C217 4644 7.569 5.831 6.917 0.1015 0.4212 0.7029 100DOPC H17R 4645 7.665 5.814 6.972 -1.1544 0.1577 2.9573 100DOPC H17S 4646 7.578 5.928 6.864 0.9432 -0.0205 0.0220 100DOPC C218 4647 7.562 5.721 6.811 -0.0027 -0.2972 -0.0660 100DOPC H18R 4648 7.467 5.734 6.754 -0.1578 0.8523 0.4413 100DOPC H18S 4649 7.562 5.620 6.859 0.5544 -1.3885 -2.2491 100DOPC H18T 4650 7.644 5.714 6.737 -1.1198 0.8081 -1.4462 100DOPC C33 4651 7.906 5.404 8.158 -0.1155 0.5104 0.9758 100DOPC H3X 4652 7.854 5.306 8.146 -0.1218 0.5046 1.0523 100DOPC H3Y 4653 8.008 5.376 8.193 -0.2755 -1.7154 -0.1339 100DOPC C34 4654 7.918 5.458 8.007 0.2295 0.0415 0.5896 100DOPC H4X 4655 8.002 5.530 8.005 1.5916 -1.4408 1.9230 100DOPC H4Y 4656 7.820 5.505 7.985 -0.2598 -0.4073 1.7220 100DOPC C35 4657 7.929 5.357 7.890 -0.3913 1.4102 0.0556 100DOPC H5X 4658 7.840 5.293 7.874 1.4223 -1.1926 -0.1234 100DOPC H5Y 4659 8.009 5.282 7.908 -1.2461 0.7301 1.1319 100DOPC C36 4660 7.970 5.430 7.761 -0.1678 0.5052 0.1049 100DOPC H6X 4661 7.905 5.520 7.758 -1.3052 -0.3245 -1.1613 100DOPC H6Y 4662 8.075 5.466 7.772 -0.3214 0.7129 0.9679 100DOPC C37 4663 7.953 5.350 7.630 0.1640 -0.1317 0.4259 100DOPC H7X 4664 7.984 5.244 7.639 -1.1735 -0.4754 1.4257 100DOPC H7Y 4665 7.842 5.352 7.616 0.4147 -1.2432 -2.3479 100DOPC C38 4666 8.024 5.416 7.516 -0.4021 0.0864 0.3744 100DOPC H8X 4667 7.989 5.522 7.512 -3.1655 -0.6676 1.9201 100DOPC H8Y 4668 7.997 5.369 7.419 -2.9905 -0.4465 1.2645 100DOPC C39 4669 8.177 5.413 7.530 -0.5395 -1.1386 0.5445 100DOPC H9X 4670 8.205 5.420 7.636 -1.3580 1.6804 0.6662 100DOPC C310 4671 8.269 5.402 7.435 0.4174 0.1727 0.3517 100DOPC H10X 4672 8.370 5.404 7.479 0.9420 -1.4786 -0.6637 100DOPC C311 4673 8.256 5.379 7.287 -0.4719 0.1015 0.0246 100DOPC H11X 4674 8.302 5.463 7.231 0.1168 -0.7627 -0.8240 100DOPC H11Y 4675 8.153 5.368 7.248 -0.7504 2.8481 -0.1921 100DOPC C312 4676 8.319 5.246 7.244 0.0817 -0.5660 -0.0785 100DOPC H12X 4677 8.428 5.231 7.262 0.4744 1.4335 -0.4463 100DOPC H12Y 4678 8.307 5.238 7.134 3.2255 0.5568 -0.6028 100DOPC C313 4679 8.249 5.138 7.316 0.0721 0.2472 0.1098 100DOPC H13X 4680 8.286 5.111 7.417 2.8672 -0.8604 -1.1177 100DOPC H13Y 4681 8.143 5.169 7.331 0.2889 0.2533 1.8622 100DOPC C314 4682 8.269 4.998 7.248 -0.0704 -0.7583 0.1824 100DOPC H14X 4683 8.248 5.012 7.140 0.9330 1.8825 0.2681 100DOPC H14Y 4684 8.378 4.977 7.247 0.1528 0.3531 0.0560 100DOPC C315 4685 8.186 4.891 7.323 -0.7404 0.4227 0.7597 100DOPC H15X 4686 8.154 4.811 7.253 -0.1216 0.0262 0.9228 100DOPC H15Y 4687 8.097 4.942 7.366 -2.0070 -1.0642 0.0077 100DOPC C316 4688 8.266 4.828 7.443 -0.3730 -0.1668 -0.3731 100DOPC H16X 4689 8.348 4.766 7.399 0.2549 -0.4219 1.0960 100DOPC H16Y 4690 8.310 4.916 7.495 0.5366 0.0893 -1.5248 100DOPC C317 4691 8.187 4.750 7.551 1.4146 -0.0929 0.5600 100DOPC H17X 4692 8.097 4.809 7.579 0.6504 -1.1941 0.5004 100DOPC H17Y 4693 8.139 4.665 7.498 -0.9638 0.8162 1.0942 100DOPC C318 4694 8.275 4.713 7.668 -0.4645 0.2488 0.6239 100DOPC H18X 4695 8.306 4.804 7.724 -1.7302 2.6373 -2.2706 100DOPC H18Y 4696 8.230 4.652 7.749 -2.3543 -3.5407 -2.9084 100DOPC H18Z 4697 8.358 4.647 7.634 -1.5857 -1.6708 1.4334 101DOPC N 4698 3.916 7.312 9.032 0.6530 0.0439 -0.1518 101DOPC C12 4699 3.971 7.196 8.949 -0.2482 -0.1893 -0.5914 101DOPC H12A 4700 3.994 7.236 8.851 -1.3049 2.5869 0.1815 101DOPC H12B 4701 3.897 7.117 8.946 0.1850 -0.5657 -1.7202 101DOPC C13 4702 3.839 7.261 9.153 -0.7800 -0.2762 0.4941 101DOPC H13A 4703 3.786 7.341 9.201 -1.5988 -1.2990 1.3320 101DOPC H13B 4704 3.758 7.193 9.129 -0.7592 -0.0056 -0.3870 101DOPC H13C 4705 3.906 7.219 9.226 2.4204 0.2246 -1.9439 101DOPC C14 4706 3.818 7.380 8.946 -0.0522 0.1137 0.6093 101DOPC H14A 4707 3.860 7.392 8.848 -0.0630 1.6670 0.7660 101DOPC H14B 4708 3.727 7.322 8.935 0.4525 -0.5179 -0.3181 101DOPC H14C 4709 3.798 7.477 8.990 1.1584 0.1459 1.1332 101DOPC C15 4710 4.024 7.400 9.075 0.0023 0.1646 -0.5656 101DOPC H15A 4711 3.994 7.499 9.106 -1.7031 0.0139 -1.6109 101DOPC H15B 4712 4.106 7.405 9.005 2.2796 -2.0562 1.7267 101DOPC H15C 4713 4.068 7.355 9.164 0.9948 2.3417 0.1063 101DOPC C11 4714 4.095 7.128 9.009 0.2469 0.3595 -0.6566 101DOPC H11A 4715 4.129 7.054 8.933 -0.9920 -1.3818 0.4210 101DOPC H11B 4716 4.181 7.199 9.007 -0.8806 1.7592 -1.4469 101DOPC P 4717 4.016 6.927 9.163 -0.2172 0.0525 -0.3312 101DOPC O13 4718 3.889 6.940 9.234 -0.1578 -0.0421 -0.0824 101DOPC O14 4719 4.126 6.846 9.227 0.2358 -0.0713 0.8639 101DOPC O12 4720 4.074 7.072 9.137 -0.1185 0.1551 0.1750 101DOPC O11 4721 3.974 6.870 9.017 0.1664 -0.1106 0.2449 101DOPC C1 4722 4.039 6.755 8.961 0.0717 0.0382 -1.1521 101DOPC HA 4723 3.962 6.693 8.912 -0.5218 -1.1761 1.1610 101DOPC HB 4724 4.094 6.691 9.034 0.1035 -0.5781 -1.7182 101DOPC C2 4725 4.142 6.776 8.846 -0.2695 -0.8426 -0.2376 101DOPC HS 4726 4.224 6.835 8.893 -3.5147 1.4288 3.2235 101DOPC O21 4727 4.091 6.866 8.750 0.4689 -0.2014 -0.0701 101DOPC C21 4728 4.025 6.825 8.639 -0.2106 -0.4040 0.5120 101DOPC O22 4729 3.982 6.711 8.629 -0.0620 -0.1086 0.0832 101DOPC C22 4730 4.020 6.947 8.548 -0.1607 0.3190 -0.0899 101DOPC H2R 4731 4.029 7.035 8.614 -0.6102 -0.7343 1.4217 101DOPC H2S 4732 3.921 6.946 8.497 0.4010 -0.4539 -1.2332 101DOPC C3 4733 4.201 6.638 8.798 0.4978 -0.3860 -0.1002 101DOPC HX 4734 4.116 6.579 8.756 -0.7935 0.9043 0.5774 101DOPC HY 4735 4.242 6.594 8.891 2.1240 1.3266 0.0490 101DOPC O31 4736 4.317 6.650 8.703 -0.0061 0.0877 0.4186 101DOPC C31 4737 4.378 6.536 8.673 0.3307 -0.6739 -0.2297 101DOPC O32 4738 4.348 6.426 8.718 -0.4155 -0.3095 -0.6096 101DOPC C32 4739 4.493 6.562 8.578 0.6244 -0.3945 -0.0775 101DOPC H2X 4740 4.542 6.656 8.611 2.4124 -0.8619 -1.2561 101DOPC H2Y 4741 4.570 6.482 8.592 0.7302 -0.1287 0.9633 101DOPC C23 4742 4.136 6.955 8.442 0.6141 -0.3870 0.3843 101DOPC H3R 4743 4.239 6.951 8.484 0.7929 0.3412 0.0326 101DOPC H3S 4744 4.129 7.052 8.390 -3.3177 -1.5106 -1.6351 101DOPC C24 4745 4.115 6.847 8.339 0.6269 -0.3364 -0.0917 101DOPC H4R 4746 4.025 6.861 8.274 1.1803 -1.7580 -1.2202 101DOPC H4S 4747 4.100 6.745 8.380 0.3121 -0.2528 0.0050 101DOPC C25 4748 4.236 6.835 8.252 0.4566 0.1044 -0.2834 101DOPC H5R 4749 4.243 6.733 8.209 0.6251 0.6057 -1.4803 101DOPC H5S 4750 4.329 6.850 8.312 0.7092 -1.1156 -0.3478 101DOPC C26 4751 4.247 6.931 8.134 0.0399 0.4032 -1.1249 101DOPC H6R 4752 4.223 7.035 8.164 1.4664 1.3376 -3.0348 101DOPC H6S 4753 4.171 6.911 8.055 1.5978 -1.7283 -2.1878 101DOPC C27 4754 4.390 6.932 8.070 -0.8102 -0.3669 0.1500 101DOPC H7R 4755 4.461 6.905 8.151 -2.1292 -2.2230 0.7628 101DOPC H7S 4756 4.429 7.029 8.033 -0.7412 -0.7192 -0.7206 101DOPC C28 4757 4.416 6.810 7.968 -0.7712 -0.8068 0.6406 101DOPC H8R 4758 4.355 6.825 7.877 1.0702 1.4392 -0.3329 101DOPC H8S 4759 4.376 6.718 8.015 0.3586 -3.1085 -2.5491 101DOPC C29 4760 4.558 6.781 7.935 -0.0513 0.1755 -0.2905 101DOPC H9R 4761 4.622 6.793 8.024 -2.3192 1.2875 1.3002 101DOPC C210 4762 4.614 6.738 7.819 1.1464 -0.2497 0.0402 101DOPC H10R 4763 4.722 6.717 7.816 1.8903 3.1337 -0.6837 101DOPC C211 4764 4.539 6.720 7.688 0.1478 1.0720 0.8012 101DOPC H11R 4765 4.559 6.806 7.620 1.3089 -0.2588 -0.5973 101DOPC H11S 4766 4.430 6.707 7.701 0.0571 1.2157 0.1791 101DOPC C212 4767 4.583 6.601 7.607 -0.1678 0.2566 -0.4855 101DOPC H12R 4768 4.607 6.520 7.679 3.3608 -0.6888 -2.4947 101DOPC H12S 4769 4.677 6.622 7.551 0.4471 1.2323 0.8668 101DOPC C213 4770 4.480 6.547 7.504 -0.1311 0.1096 -0.0177 101DOPC H13R 4771 4.430 6.639 7.466 -1.2867 -0.2577 0.5266 101DOPC H13S 4772 4.401 6.491 7.559 -0.1315 -1.6108 -1.6706 101DOPC C214 4773 4.545 6.459 7.398 -0.3862 -0.2013 -0.2530 101DOPC H14R 4774 4.618 6.391 7.446 0.0400 -1.2338 -2.2552 101DOPC H14S 4775 4.612 6.509 7.326 1.1590 -1.5557 0.1756 101DOPC C215 4776 4.449 6.367 7.320 -0.6255 0.2355 0.4283 101DOPC H15R 4777 4.392 6.433 7.250 0.5877 1.4170 0.4952 101DOPC H15S 4778 4.380 6.323 7.394 1.0187 -0.5044 1.5678 101DOPC C216 4779 4.519 6.264 7.230 -0.1772 -0.1445 -0.5391 101DOPC H16R 4780 4.445 6.187 7.197 -2.6157 0.7502 2.3749 101DOPC H16S 4781 4.602 6.215 7.286 -0.3201 0.5751 0.3215 101DOPC C217 4782 4.586 6.342 7.120 0.0211 0.4727 -0.2753 101DOPC H17R 4783 4.660 6.417 7.158 0.5073 -0.0802 -0.1101 101DOPC H17S 4784 4.506 6.392 7.062 1.5745 -0.7318 -3.7418 101DOPC C218 4785 4.666 6.249 7.023 0.2796 -0.6323 -0.4405 101DOPC H18R 4786 4.679 6.293 6.922 0.4511 -1.0915 -0.6241 101DOPC H18S 4787 4.602 6.160 7.001 0.3444 -0.3443 -1.9027 101DOPC H18T 4788 4.767 6.221 7.059 -0.4377 -0.3654 2.0163 101DOPC C33 4789 4.445 6.583 8.432 -0.6368 0.2474 0.3949 101DOPC H3X 4790 4.534 6.617 8.374 -0.7830 0.0892 0.0710 101DOPC H3Y 4791 4.380 6.672 8.420 2.0887 2.3123 0.0180 101DOPC C34 4792 4.376 6.464 8.360 0.7351 -0.1308 -0.1130 101DOPC H4X 4793 4.425 6.370 8.393 -0.1692 -0.3459 0.6710 101DOPC H4Y 4794 4.391 6.468 8.250 -0.7611 -2.1022 -0.4571 101DOPC C35 4795 4.227 6.452 8.391 0.5805 -0.1192 0.0386 101DOPC H5X 4796 4.164 6.524 8.335 -0.1738 -0.0822 0.9130 101DOPC H5Y 4797 4.207 6.476 8.498 0.8826 -1.3558 0.3809 101DOPC C36 4798 4.175 6.315 8.362 0.2375 -0.3562 -0.5368 101DOPC H6X 4799 4.229 6.237 8.418 1.9436 -0.0031 -1.6079 101DOPC H6Y 4800 4.068 6.312 8.392 0.0217 -0.3932 -1.2687 101DOPC C37 4801 4.191 6.272 8.214 0.0150 -0.1004 0.0789 101DOPC H7X 4802 4.175 6.358 8.145 0.5835 0.4916 0.6637 101DOPC H7Y 4803 4.293 6.234 8.191 -0.7033 -1.3121 -1.3234 101DOPC C38 4804 4.084 6.172 8.176 0.8070 -0.7984 1.1474 101DOPC H8X 4805 4.100 6.144 8.069 -2.7777 1.7087 -0.2465 101DOPC H8Y 4806 3.989 6.230 8.177 0.1709 -1.8220 0.9241 101DOPC C39 4807 4.072 6.043 8.258 0.2765 0.2761 0.2642 101DOPC H9X 4808 4.021 6.054 8.355 1.0628 -4.2242 1.4264 101DOPC C310 4809 4.086 5.919 8.216 0.0609 0.5018 -0.5670 101DOPC H10X 4810 4.040 5.840 8.277 -0.6427 -0.1028 -1.8589 101DOPC C311 4811 4.140 5.889 8.080 0.9485 0.0635 0.3899 101DOPC H11X 4812 4.203 5.970 8.036 -1.7110 0.0344 -4.1080 101DOPC H11Y 4813 4.056 5.860 8.014 1.1100 -0.9152 0.5962 101DOPC C312 4814 4.218 5.754 8.060 -0.2869 0.4667 0.1101 101DOPC H12X 4815 4.311 5.757 8.121 3.1525 0.0964 -4.4924 101DOPC H12Y 4816 4.259 5.753 7.956 -1.3527 -2.1197 -0.3722 101DOPC C313 4817 4.141 5.620 8.097 0.4662 -0.2193 0.2301 101DOPC H13X 4818 4.087 5.631 8.194 -0.3911 -0.6230 -0.1826 101DOPC H13Y 4819 4.066 5.585 8.023 -1.2326 -1.4224 2.3840 101DOPC C314 4820 4.242 5.508 8.123 -0.0750 0.8807 -0.0699 101DOPC H14X 4821 4.250 5.442 8.034 -2.6962 -1.3042 1.1570 101DOPC H14Y 4822 4.339 5.551 8.155 0.5220 1.5422 -2.5620 101DOPC C315 4823 4.207 5.411 8.237 -0.6548 0.0454 -0.8022 101DOPC H15X 4824 4.189 5.470 8.329 -1.0090 -0.8921 -0.2563 101DOPC H15Y 4825 4.303 5.358 8.256 -0.9056 0.5060 2.1676 101DOPC C316 4826 4.085 5.326 8.217 0.1140 -0.1237 0.0984 101DOPC H16X 4827 4.064 5.254 8.298 -0.0965 1.4534 1.4943 101DOPC H16Y 4828 4.005 5.404 8.209 0.8682 0.6761 0.1863 101DOPC C317 4829 4.086 5.246 8.080 0.2072 -0.0813 0.0747 101DOPC H17X 4830 3.987 5.195 8.085 -0.3158 0.7941 -0.9429 101DOPC H17Y 4831 4.083 5.324 8.000 -2.4001 0.3029 0.4319 101DOPC C318 4832 4.195 5.143 8.055 0.0245 -0.0732 -0.6669 101DOPC H18X 4833 4.191 5.054 8.121 0.9767 0.2135 -0.2067 101DOPC H18Y 4834 4.191 5.112 7.949 -0.2978 0.7300 -0.8965 101DOPC H18Z 4835 4.297 5.185 8.070 0.2928 -0.2939 -1.8145 102DOPC N 4836 5.188 2.750 9.101 0.1495 -0.5995 -0.0072 102DOPC C12 4837 5.149 2.722 8.960 -0.2434 0.3713 0.0923 102DOPC H12A 4838 5.184 2.799 8.893 -0.8057 1.0868 0.6146 102DOPC H12B 4839 5.042 2.719 8.945 -0.2210 -0.0703 0.0033 102DOPC C13 4840 5.336 2.773 9.115 -0.4948 -0.1486 0.3903 102DOPC H13A 4841 5.372 2.867 9.076 -1.4664 0.4109 0.8296 102DOPC H13B 4842 5.362 2.776 9.219 -0.5856 -1.2058 0.4511 102DOPC H13C 4843 5.396 2.691 9.077 0.2084 1.5281 -2.4244 102DOPC C14 4844 5.140 2.645 9.194 0.4046 0.1736 0.4261 102DOPC H14A 4845 5.179 2.545 9.180 -0.5681 -0.0122 -1.2610 102DOPC H14B 4846 5.155 2.664 9.299 -0.2985 -1.8007 0.9320 102DOPC H14C 4847 5.033 2.634 9.191 0.6607 -3.6930 0.6524 102DOPC C15 4848 5.119 2.871 9.143 -0.2380 -0.0493 -0.0788 102DOPC H15A 4849 5.151 2.919 9.235 1.2636 -1.3204 0.1059 102DOPC H15B 4850 5.014 2.861 9.162 -0.6105 0.2680 -1.8155 102DOPC H15C 4851 5.123 2.948 9.068 -1.8643 1.1709 1.0106 102DOPC C11 4852 5.201 2.584 8.914 -0.5657 0.2600 -0.0312 102DOPC H11A 4853 5.162 2.509 8.987 -3.5734 0.8665 -0.8587 102DOPC H11B 4854 5.152 2.571 8.815 -0.6525 1.8557 -0.2148 102DOPC P 4855 5.423 2.656 8.786 -0.0754 0.1276 -0.1201 102DOPC O13 4856 5.560 2.702 8.831 -0.5789 0.1137 0.1963 102DOPC O14 4857 5.332 2.766 8.742 -0.7165 0.3178 -0.0741 102DOPC O12 4858 5.345 2.573 8.897 -0.1637 -0.7088 0.1229 102DOPC O11 4859 5.442 2.552 8.668 -0.2606 -0.5989 -0.3717 102DOPC C1 4860 5.338 2.492 8.596 0.7241 0.5119 0.3604 102DOPC HA 4861 5.251 2.560 8.588 0.2058 -0.1144 0.5468 102DOPC HB 4862 5.320 2.390 8.638 1.0959 -0.5923 -1.9920 102DOPC C2 4863 5.384 2.463 8.450 0.3380 0.3392 0.2874 102DOPC HS 4864 5.475 2.405 8.478 0.7629 0.6193 -0.4768 102DOPC O21 4865 5.403 2.589 8.387 -0.0144 -0.1980 0.3102 102DOPC C21 4866 5.520 2.644 8.388 0.0439 0.2971 -0.4371 102DOPC O22 4867 5.617 2.596 8.443 -0.1807 0.7813 0.0885 102DOPC C22 4868 5.524 2.770 8.296 -0.0013 0.6754 0.8854 102DOPC H2R 4869 5.557 2.849 8.367 1.6586 -0.2802 1.2158 102DOPC H2S 4870 5.423 2.790 8.254 -0.2394 1.7182 1.9007 102DOPC C3 4871 5.281 2.384 8.366 -0.1268 -0.1956 0.0145 102DOPC HX 4872 5.194 2.441 8.326 0.2341 0.8699 0.7024 102DOPC HY 4873 5.237 2.307 8.432 1.3605 -2.0821 -1.0941 102DOPC O31 4874 5.345 2.317 8.254 -0.0126 -0.3339 -0.0588 102DOPC C31 4875 5.418 2.212 8.279 -1.0029 -0.0949 0.0410 102DOPC O32 4876 5.440 2.170 8.391 -0.1949 -0.4148 0.5637 102DOPC C32 4877 5.486 2.166 8.144 -0.6748 -0.2961 -0.0840 102DOPC H2X 4878 5.552 2.252 8.120 0.2119 -0.1131 2.6991 102DOPC H2Y 4879 5.541 2.071 8.159 -0.9350 -0.4571 -0.1290 102DOPC C23 4880 5.626 2.768 8.181 -0.1034 0.1161 0.0052 102DOPC H3R 4881 5.709 2.717 8.234 -0.1688 -1.7822 -1.5854 102DOPC H3S 4882 5.638 2.874 8.151 -2.9728 0.1164 -1.5621 102DOPC C24 4883 5.592 2.692 8.056 -0.9112 0.1183 0.0064 102DOPC H4R 4884 5.534 2.756 7.985 -0.0200 -0.9497 -1.7491 102DOPC H4S 4885 5.519 2.612 8.083 0.6867 -1.5250 -0.3712 102DOPC C25 4886 5.702 2.642 7.975 -0.0229 -0.7553 1.4487 102DOPC H5R 4887 5.783 2.717 7.978 -0.8458 0.1586 1.4759 102DOPC H5S 4888 5.669 2.629 7.870 0.4937 0.1580 1.1614 102DOPC C26 4889 5.758 2.513 8.033 0.1135 0.4979 -0.3772 102DOPC H6R 4890 5.692 2.441 8.086 2.2831 1.3434 3.8641 102DOPC H6S 4891 5.825 2.543 8.116 -0.2308 0.1635 0.0213 102DOPC C27 4892 5.844 2.437 7.932 0.6191 -0.2737 -0.3442 102DOPC H7R 4893 5.919 2.377 7.988 -1.0210 -0.2812 1.9955 102DOPC H7S 4894 5.908 2.506 7.873 -0.0250 0.3200 -0.3685 102DOPC C28 4895 5.759 2.342 7.844 0.1391 0.2030 0.1097 102DOPC H8R 4896 5.689 2.399 7.779 -0.6531 0.1904 0.9290 102DOPC H8S 4897 5.693 2.303 7.924 1.0779 2.4082 2.0918 102DOPC C29 4898 5.831 2.237 7.767 -0.0347 0.0243 0.3715 102DOPC H9R 4899 5.899 2.174 7.826 0.8507 2.0930 1.6767 102DOPC C210 4900 5.824 2.216 7.631 -0.5958 -0.0262 -0.3394 102DOPC H10R 4901 5.881 2.132 7.589 0.5202 0.5780 -0.0665 102DOPC C211 4902 5.735 2.287 7.536 -0.3661 -0.0111 0.7585 102DOPC H11R 4903 5.797 2.367 7.490 0.6591 -0.3694 1.4955 102DOPC H11S 4904 5.657 2.346 7.588 -0.8186 1.5709 -1.5533 102DOPC C212 4905 5.666 2.195 7.431 0.2490 -0.0422 0.5420 102DOPC H12R 4906 5.573 2.148 7.471 -1.6322 3.8738 1.2972 102DOPC H12S 4907 5.738 2.118 7.398 1.8036 1.3571 0.5362 102DOPC C213 4908 5.640 2.272 7.300 0.0833 0.2860 -0.4162 102DOPC H13R 4909 5.728 2.331 7.267 1.2710 -0.6989 0.8275 102DOPC H13S 4910 5.567 2.352 7.326 1.8800 1.7034 0.5203 102DOPC C214 4911 5.599 2.179 7.179 -0.3404 -1.2216 0.2625 102DOPC H14R 4912 5.513 2.115 7.209 -1.7312 0.2061 -0.5264 102DOPC H14S 4913 5.678 2.104 7.157 1.9880 0.0731 3.4608 102DOPC C215 4914 5.562 2.269 7.066 -0.5407 -0.2414 -0.2039 102DOPC H15R 4915 5.641 2.341 7.035 -0.0368 -0.3811 0.7227 102DOPC H15S 4916 5.478 2.334 7.101 -0.0550 -0.3494 1.2396 102DOPC C216 4917 5.526 2.188 6.938 -0.6180 0.8124 -0.0639 102DOPC H16R 4918 5.609 2.118 6.917 0.0815 1.2150 1.2577 102DOPC H16S 4919 5.521 2.258 6.852 1.5980 -0.6233 -1.4689 102DOPC C217 4920 5.391 2.109 6.973 0.0798 0.5240 0.9423 102DOPC H17R 4921 5.320 2.188 7.004 0.6446 2.0053 -1.2665 102DOPC H17S 4922 5.412 2.035 7.054 0.5155 -2.0531 -1.3557 102DOPC C218 4923 5.346 2.024 6.855 0.0096 -0.3434 0.1443 102DOPC H18R 4924 5.310 2.087 6.770 0.6323 -0.8938 -0.5493 102DOPC H18S 4925 5.265 1.953 6.881 -1.4917 0.9259 -0.8386 102DOPC H18T 4926 5.430 1.962 6.816 -0.2417 -1.8251 1.8236 102DOPC C33 4927 5.376 2.140 8.042 -0.3618 -0.7542 -0.5403 102DOPC H3X 4928 5.323 2.236 8.024 3.3444 1.6321 0.2237 102DOPC H3Y 4929 5.312 2.059 8.084 -1.8232 1.2732 1.4015 102DOPC C34 4930 5.438 2.088 7.913 -0.1519 0.3005 -0.2803 102DOPC H4X 4931 5.483 1.989 7.931 -1.5526 -0.6659 -1.7979 102DOPC H4Y 4932 5.514 2.165 7.888 1.0259 -0.5578 0.5969 102DOPC C35 4933 5.335 2.061 7.806 0.6989 0.5098 0.0688 102DOPC H5X 4934 5.269 2.145 7.773 -2.2963 -1.2256 1.2300 102DOPC H5Y 4935 5.272 1.973 7.830 0.8716 -0.3823 -2.4015 102DOPC C36 4936 5.394 2.007 7.668 -0.8156 0.6258 -0.0877 102DOPC H6X 4937 5.471 2.076 7.626 -0.6914 1.8575 2.0064 102DOPC H6Y 4938 5.457 1.917 7.687 1.7070 2.1693 -0.5466 102DOPC C37 4939 5.289 1.973 7.562 -0.5852 0.4085 -0.0161 102DOPC H7X 4940 5.221 1.896 7.603 1.3758 -3.1841 -2.9413 102DOPC H7Y 4941 5.227 2.062 7.536 -1.2596 0.0673 0.3946 102DOPC C38 4942 5.348 1.904 7.431 -0.3968 -0.1907 0.4358 102DOPC H8X 4943 5.399 1.808 7.453 0.5036 0.2049 0.1069 102DOPC H8Y 4944 5.429 1.972 7.399 0.3967 -1.2774 0.0796 102DOPC C39 4945 5.244 1.902 7.323 0.5666 -0.0216 -0.3427 102DOPC H9X 4946 5.194 1.999 7.307 0.8808 0.5720 1.8503 102DOPC C310 4947 5.203 1.794 7.258 0.1431 -0.8166 -0.1700 102DOPC H10X 4948 5.121 1.814 7.186 -0.9304 3.0519 1.8333 102DOPC C311 4949 5.245 1.646 7.274 0.0242 0.0844 0.8406 102DOPC H11X 4950 5.169 1.568 7.253 0.3807 0.1728 -0.8794 102DOPC H11Y 4951 5.280 1.620 7.377 0.5700 -2.0644 0.1583 102DOPC C312 4952 5.373 1.621 7.185 0.2588 -0.3458 -0.0825 102DOPC H12X 4953 5.417 1.521 7.201 2.2796 0.2834 -1.2482 102DOPC H12Y 4954 5.455 1.692 7.210 1.7672 -2.2717 0.6210 102DOPC C313 4955 5.349 1.635 7.035 0.3078 0.5353 0.3406 102DOPC H13X 4956 5.264 1.565 7.020 0.4435 -0.1155 2.2820 102DOPC H13Y 4957 5.298 1.732 7.018 0.2840 0.3730 -0.5667 102DOPC C314 4958 5.471 1.611 6.948 0.3971 -0.0491 -0.0824 102DOPC H14X 4959 5.436 1.618 6.843 -2.2319 1.3337 0.7997 102DOPC H14Y 4960 5.557 1.678 6.970 -1.6636 2.3860 1.0205 102DOPC C315 4961 5.527 1.459 6.944 0.0221 -0.6914 -0.8191 102DOPC H15X 4962 5.572 1.441 7.044 0.4980 0.9601 -0.6961 102DOPC H15Y 4963 5.611 1.470 6.872 -0.2883 -1.7103 -1.3541 102DOPC C316 4964 5.424 1.350 6.908 -0.3469 0.1771 0.2983 102DOPC H16X 4965 5.355 1.337 6.993 0.0706 -0.9580 0.4715 102DOPC H16Y 4966 5.365 1.366 6.815 0.5120 -0.5972 -0.3955 102DOPC C317 4967 5.496 1.217 6.903 -0.2619 0.0281 -0.4448 102DOPC H17X 4968 5.573 1.228 6.823 0.3823 -1.4180 -0.0507 102DOPC H17Y 4969 5.551 1.199 6.998 -0.3652 -0.4690 -0.4736 102DOPC C318 4970 5.404 1.100 6.869 0.6792 -0.1002 -0.1511 102DOPC H18X 4971 5.463 1.018 6.822 2.4011 1.8352 -1.5795 102DOPC H18Y 4972 5.342 1.065 6.954 -0.4471 -0.3005 -1.0414 102DOPC H18Z 4973 5.330 1.144 6.799 0.8123 3.0747 1.5241 103DOPC N 4974 3.942 2.682 8.912 -0.0011 -0.0698 -0.0058 103DOPC C12 4975 4.043 2.674 8.804 0.1326 0.2274 0.4812 103DOPC H12A 4976 4.133 2.625 8.838 0.5665 1.5688 1.3685 103DOPC H12B 4977 4.068 2.776 8.779 -0.1832 0.8795 2.5673 103DOPC C13 4978 3.813 2.719 8.848 0.0534 0.1587 0.4235 103DOPC H13A 4979 3.801 2.818 8.807 1.3098 -0.2059 -0.8716 103DOPC H13B 4980 3.790 2.640 8.778 0.3463 2.0854 -1.9666 103DOPC H13C 4981 3.730 2.715 8.918 0.6650 1.0035 1.2102 103DOPC C14 4982 3.977 2.791 9.008 -0.5031 -0.2968 0.1539 103DOPC H14A 4983 4.081 2.782 9.038 -0.3607 -0.5124 -0.3943 103DOPC H14B 4984 3.971 2.885 8.956 1.7467 -0.8438 -1.2449 103DOPC H14C 4985 3.907 2.794 9.090 -0.2861 2.6107 0.3312 103DOPC C15 4986 3.940 2.551 8.983 0.7576 0.1269 0.5270 103DOPC H15A 4987 3.884 2.558 9.075 0.6512 0.6656 0.4247 103DOPC H15B 4988 4.040 2.523 9.012 1.1692 0.7545 -0.2343 103DOPC H15C 4989 3.900 2.480 8.912 1.4919 1.0936 -0.9093 103DOPC C11 4990 4.002 2.588 8.681 0.2658 -0.5394 0.1462 103DOPC H11A 4991 3.903 2.622 8.643 0.1810 0.3485 1.1316 103DOPC H11B 4992 4.074 2.618 8.602 1.3844 3.5025 2.4608 103DOPC P 4993 4.103 2.350 8.661 0.0370 0.1844 -0.4993 103DOPC O13 4994 4.062 2.218 8.715 0.7394 -0.4919 -0.3127 103DOPC O14 4995 4.232 2.407 8.708 0.4012 0.3848 -0.1867 103DOPC O12 4996 3.985 2.448 8.703 -0.1027 0.0737 0.4149 103DOPC O11 4997 4.098 2.358 8.502 0.0009 0.0307 0.0133 103DOPC C1 4998 3.977 2.313 8.433 0.1878 0.3727 -0.1065 103DOPC HA 4999 3.884 2.324 8.492 -0.6929 2.1494 -1.7035 103DOPC HB 5000 3.981 2.208 8.399 -2.6407 -0.4833 1.9044 103DOPC C2 5001 3.950 2.391 8.301 -0.0398 0.1560 0.1907 103DOPC HS 5002 3.864 2.336 8.259 0.6495 -0.3858 -0.5558 103DOPC O21 5003 4.069 2.375 8.213 -0.0074 -0.4233 -0.8063 103DOPC C21 5004 4.072 2.267 8.149 0.4796 0.1227 0.4654 103DOPC O22 5005 3.981 2.183 8.157 0.8254 0.4133 -0.1255 103DOPC C22 5006 4.184 2.263 8.049 0.1331 -0.3181 0.2177 103DOPC H2R 5007 4.170 2.163 8.002 -0.9947 0.4810 -1.2150 103DOPC H2S 5008 4.284 2.270 8.098 -0.1387 -1.6287 1.0126 103DOPC C3 5009 3.923 2.547 8.322 -0.4680 0.5653 -0.0901 103DOPC HX 5010 4.012 2.570 8.384 0.7205 1.5924 -2.0740 103DOPC HY 5011 3.839 2.577 8.389 1.3592 2.0718 1.6339 103DOPC O31 5012 3.925 2.631 8.204 -0.4143 0.4544 -0.4190 103DOPC C31 5013 4.039 2.704 8.179 0.3052 -0.8457 -0.3369 103DOPC O32 5014 4.144 2.703 8.231 -0.3825 -0.2799 -0.1533 103DOPC C32 5015 3.999 2.794 8.061 0.4060 0.4419 -0.1317 103DOPC H2X 5016 3.932 2.726 8.004 -2.1265 0.6139 2.3724 103DOPC H2Y 5017 3.951 2.884 8.106 0.7419 -0.8723 3.1452 103DOPC C23 5018 4.184 2.385 7.948 0.8280 0.8104 -0.0820 103DOPC H3R 5019 4.180 2.480 8.006 1.7478 2.0486 -1.9492 103DOPC H3S 5020 4.094 2.369 7.885 2.0074 0.8855 -1.8553 103DOPC C24 5021 4.310 2.385 7.857 -0.4038 -0.3599 0.0346 103DOPC H4R 5022 4.333 2.284 7.817 -0.1573 0.0321 -0.8458 103DOPC H4S 5023 4.397 2.421 7.916 -2.8118 0.2923 3.4814 103DOPC C25 5024 4.285 2.459 7.735 -0.3775 -0.5424 -0.3621 103DOPC H5R 5025 4.250 2.563 7.754 0.3674 0.2972 -3.0462 103DOPC H5S 5026 4.197 2.411 7.687 0.4659 -1.0872 -1.4285 103DOPC C26 5027 4.408 2.475 7.648 0.3032 0.0798 1.0212 103DOPC H6R 5028 4.464 2.379 7.645 0.1170 -0.0038 -0.8629 103DOPC H6S 5029 4.482 2.543 7.695 1.6420 -0.6296 0.0090 103DOPC C27 5030 4.390 2.539 7.505 0.2094 0.3168 -0.3323 103DOPC H7R 5031 4.357 2.645 7.498 1.8141 0.8842 0.2660 103DOPC H7S 5032 4.308 2.480 7.460 0.7237 -2.2361 1.8123 103DOPC C28 5033 4.508 2.504 7.409 0.6140 -0.5987 0.9318 103DOPC H8R 5034 4.480 2.551 7.312 1.2177 1.4322 1.6919 103DOPC H8S 5035 4.527 2.395 7.398 -1.1526 -0.7398 -1.7393 103DOPC C29 5036 4.625 2.569 7.469 0.5955 -0.3021 -0.4285 103DOPC H9R 5037 4.648 2.538 7.572 -0.4561 2.0391 0.5832 103DOPC C210 5038 4.690 2.670 7.428 0.2080 0.1935 0.2918 103DOPC H10R 5039 4.781 2.700 7.482 -0.0109 0.9394 0.2604 103DOPC C211 5040 4.676 2.751 7.303 0.0278 0.0713 -0.4474 103DOPC H11R 5041 4.721 2.851 7.314 0.4124 -0.1243 -0.2372 103DOPC H11S 5042 4.566 2.761 7.286 -0.8714 -1.8406 3.2308 103DOPC C212 5043 4.729 2.676 7.174 0.1858 0.1726 0.0106 103DOPC H12R 5044 4.702 2.749 7.095 1.8591 0.8984 0.0617 103DOPC H12S 5045 4.672 2.581 7.160 1.1036 -0.7979 2.2846 103DOPC C213 5046 4.875 2.638 7.177 -0.2088 0.0842 0.3862 103DOPC H13R 5047 4.889 2.562 7.257 -1.2068 0.7888 1.2659 103DOPC H13S 5048 4.937 2.727 7.204 -1.0769 0.5761 0.8179 103DOPC C214 5049 4.905 2.577 7.037 -0.3931 -0.0235 0.2225 103DOPC H14R 5050 4.907 2.647 6.950 0.4181 1.0139 1.0450 103DOPC H14S 5051 4.830 2.497 7.018 0.9626 -1.5252 0.9937 103DOPC C215 5052 5.043 2.502 7.021 -0.2772 -0.4421 -0.1479 103DOPC H15R 5053 5.028 2.395 7.046 -1.0465 -0.1144 0.8718 103DOPC H15S 5054 5.115 2.547 7.094 0.4258 -1.1084 -0.4185 103DOPC C216 5055 5.100 2.503 6.878 0.0021 0.0483 0.4734 103DOPC H16R 5056 5.099 2.602 6.827 1.2815 -0.6127 -0.9182 103DOPC H16S 5057 5.028 2.439 6.821 1.4983 -1.0104 -0.2818 103DOPC C217 5058 5.246 2.462 6.863 0.3392 0.0104 -0.1264 103DOPC H17R 5059 5.268 2.369 6.920 1.9897 -1.5818 -3.0874 103DOPC H17S 5060 5.321 2.536 6.899 0.8450 -0.8498 0.6462 103DOPC C218 5061 5.267 2.411 6.726 0.3909 -0.1264 -0.1451 103DOPC H18R 5062 5.224 2.309 6.713 -2.6893 0.8323 1.5817 103DOPC H18S 5063 5.371 2.411 6.687 0.7502 -4.1685 0.3808 103DOPC H18T 5064 5.205 2.474 6.659 1.7604 1.6988 0.2314 103DOPC C33 5065 4.124 2.818 7.976 -0.8093 0.1662 0.7845 103DOPC H3X 5066 4.148 2.720 7.930 1.0943 1.8273 -2.1098 103DOPC H3Y 5067 4.215 2.847 8.033 1.0250 -0.8166 -1.4854 103DOPC C34 5068 4.109 2.913 7.856 -0.0924 -0.2151 0.1492 103DOPC H4X 5069 4.102 3.020 7.886 0.4864 -0.3128 0.6591 103DOPC H4Y 5070 4.017 2.882 7.802 -1.0696 -0.4424 1.8958 103DOPC C35 5071 4.232 2.893 7.763 0.1389 0.8362 0.6454 103DOPC H5X 5072 4.232 2.793 7.715 2.7270 1.0487 0.0453 103DOPC H5Y 5073 4.334 2.903 7.807 1.3545 -0.2635 -1.7489 103DOPC C36 5074 4.223 2.989 7.649 -0.3521 0.7580 0.2721 103DOPC H6X 5075 4.113 2.994 7.634 -0.2399 0.4812 -0.7511 103DOPC H6Y 5076 4.266 3.083 7.692 0.9077 -0.3933 1.6241 103DOPC C37 5077 4.291 2.962 7.521 -0.5344 0.8236 0.6937 103DOPC H7X 5078 4.378 3.029 7.508 -0.9358 1.4860 1.3452 103DOPC H7Y 5079 4.336 2.861 7.525 -1.7553 0.2364 0.3562 103DOPC C38 5080 4.205 2.978 7.389 -0.0801 -0.7639 0.0049 103DOPC H8X 5081 4.174 3.085 7.397 0.8817 -0.4518 -0.2643 103DOPC H8Y 5082 4.109 2.930 7.414 -3.2677 4.4116 -0.8158 103DOPC C39 5083 4.274 2.940 7.259 0.8444 0.2358 0.2360 103DOPC H9X 5084 4.324 3.025 7.209 -0.8900 1.0481 -0.2112 103DOPC C310 5085 4.259 2.831 7.185 0.2849 0.7399 -0.3171 103DOPC H10X 5086 4.307 2.830 7.086 0.6913 -0.8131 -0.1304 103DOPC C311 5087 4.171 2.711 7.216 -0.2951 0.3387 0.5205 103DOPC H11X 5088 4.127 2.720 7.317 -1.4648 -1.4799 0.2232 103DOPC H11Y 5089 4.230 2.617 7.212 -0.6386 0.1613 -0.8385 103DOPC C312 5090 4.042 2.686 7.128 -0.2570 0.8973 0.0047 103DOPC H12X 5091 3.986 2.781 7.118 1.4097 1.9867 0.7365 103DOPC H12Y 5092 3.978 2.605 7.169 -1.8540 1.0328 -2.0385 103DOPC C313 5093 4.081 2.639 6.986 0.5859 0.2214 -1.0120 103DOPC H13X 5094 4.177 2.689 6.960 1.8191 -1.3660 0.2694 103DOPC H13Y 5095 4.089 2.528 6.990 -0.8825 0.0754 3.1251 103DOPC C314 5096 3.978 2.672 6.877 -0.3875 0.3145 -0.0615 103DOPC H14X 5097 3.989 2.605 6.790 0.3007 -0.7759 0.8358 103DOPC H14Y 5098 3.874 2.655 6.912 -1.3366 1.8007 -1.9820 103DOPC C315 5099 4.001 2.813 6.820 0.7468 -0.2202 -0.2479 103DOPC H15X 5100 4.104 2.829 6.783 0.4695 0.5578 -0.7262 103DOPC H15Y 5101 3.989 2.885 6.903 -0.6857 1.6179 -1.9442 103DOPC C316 5102 3.906 2.857 6.703 -0.0681 0.4060 -0.2722 103DOPC H16X 5103 3.797 2.841 6.720 -0.2720 0.0307 -1.8191 103DOPC H16Y 5104 3.921 2.967 6.696 -0.5720 0.6697 2.0706 103DOPC C317 5105 3.940 2.796 6.567 0.3812 -0.2754 0.5102 103DOPC H17X 5106 3.901 2.869 6.493 -0.4672 -0.8925 0.3408 103DOPC H17Y 5107 4.052 2.794 6.567 0.4908 2.2406 -0.0018 103DOPC C318 5108 3.872 2.664 6.533 0.5930 0.2839 0.7097 103DOPC H18X 5109 3.924 2.587 6.593 0.1911 -2.1522 -1.8662 103DOPC H18Y 5110 3.766 2.667 6.564 0.8501 0.3268 1.6157 103DOPC H18Z 5111 3.868 2.643 6.424 -0.6984 -0.7807 0.9358 104DOPC N 5112 7.030 5.108 9.139 0.1126 -0.1641 -0.6065 104DOPC C12 5113 6.995 5.206 9.026 -0.7950 -0.1975 -0.5342 104DOPC H12A 5114 6.955 5.145 8.946 -3.0345 -0.4303 0.6620 104DOPC H12B 5115 7.088 5.249 8.994 -0.1256 -1.8153 -0.9004 104DOPC C13 5116 7.108 5.183 9.247 0.3005 -0.7101 -0.0220 104DOPC H13A 5117 7.048 5.267 9.279 0.9374 -0.0109 -0.6144 104DOPC H13B 5118 7.158 5.118 9.317 0.9583 2.2225 2.4421 104DOPC H13C 5119 7.191 5.231 9.197 -0.8587 1.4860 0.0108 104DOPC C14 5120 7.110 4.990 9.100 -0.3031 -0.1114 -0.4160 104DOPC H14A 5121 7.139 4.940 9.191 -0.5448 4.9237 2.7784 104DOPC H14B 5122 7.055 4.932 9.027 -0.5656 1.5312 -1.5700 104DOPC H14C 5123 7.203 5.027 9.061 -1.4143 4.9289 0.9828 104DOPC C15 5124 6.906 5.062 9.211 -0.1735 0.0207 0.5673 104DOPC H15A 5125 6.856 5.146 9.256 -0.5508 0.3222 -0.3924 104DOPC H15B 5126 6.924 4.987 9.287 2.0177 1.1576 1.2661 104DOPC H15C 5127 6.837 5.021 9.139 -1.4359 -0.3849 1.9741 104DOPC C11 5128 6.899 5.322 9.060 0.2530 -0.2553 0.4749 104DOPC H11A 5129 6.880 5.359 8.957 1.9312 -1.3878 -0.2858 104DOPC H11B 5130 6.802 5.285 9.099 0.0025 -0.3919 -0.2496 104DOPC P 5131 7.023 5.550 9.096 0.0466 0.2176 -0.1777 104DOPC O13 5132 7.158 5.527 9.044 -0.2572 0.3224 0.8940 104DOPC O14 5133 7.016 5.636 9.210 0.2170 -0.5280 -0.7559 104DOPC O12 5134 6.959 5.419 9.146 -0.5712 0.6519 -0.3117 104DOPC O11 5135 6.931 5.595 8.985 -0.0420 -0.3681 1.2393 104DOPC C1 5136 6.983 5.588 8.853 0.0354 -0.1047 0.0884 104DOPC HA 5137 6.907 5.549 8.782 0.1512 0.0262 -0.1109 104DOPC HB 5138 7.063 5.514 8.836 -0.5299 -0.9035 0.8646 104DOPC C2 5139 7.034 5.721 8.801 0.0117 -0.3028 -0.6440 104DOPC HS 5140 7.104 5.759 8.879 0.6487 0.3725 -1.5217 104DOPC O21 5141 6.909 5.795 8.783 -0.2216 -0.1945 -0.2638 104DOPC C21 5142 6.932 5.916 8.735 0.5321 -0.1846 0.0643 104DOPC O22 5143 7.045 5.966 8.740 -0.5454 -0.2647 0.9304 104DOPC C22 5144 6.800 5.966 8.668 -0.1779 -0.1674 -0.5030 104DOPC H2R 5145 6.732 6.015 8.741 -0.4294 1.6410 -1.8685 104DOPC H2S 5146 6.740 5.884 8.623 -0.9791 -0.5985 1.2884 104DOPC C3 5147 7.118 5.698 8.671 0.2456 -0.7929 0.0097 104DOPC HX 5148 7.184 5.612 8.695 0.9674 0.2585 2.0904 104DOPC HY 5149 7.185 5.783 8.645 -1.5642 0.4156 -0.9422 104DOPC O31 5150 7.033 5.675 8.557 0.5584 -0.1258 0.5131 104DOPC C31 5151 7.002 5.552 8.512 -0.2002 0.0199 -0.1874 104DOPC O32 5152 7.018 5.452 8.580 0.5656 -0.2749 -0.0080 104DOPC C32 5153 6.941 5.557 8.373 -0.9773 0.0626 0.2163 104DOPC H2X 5154 6.865 5.637 8.384 -0.3819 0.4531 1.7414 104DOPC H2Y 5155 7.021 5.590 8.303 -0.2274 0.0826 1.0636 104DOPC C23 5156 6.841 6.062 8.552 -0.4711 -0.7221 0.2985 104DOPC H3R 5157 6.906 6.148 8.579 -0.4685 -0.3419 -0.8772 104DOPC H3S 5158 6.752 6.109 8.506 0.3240 -2.4346 -3.3410 104DOPC C24 5159 6.894 5.996 8.427 0.0985 0.4759 1.0306 104DOPC H4R 5160 6.817 5.926 8.388 0.8228 -1.0852 2.2612 104DOPC H4S 5161 6.981 5.929 8.446 -0.4446 -1.3053 -1.9751 104DOPC C25 5162 6.930 6.098 8.312 0.1975 -0.1824 -0.5846 104DOPC H5R 5163 7.008 6.167 8.352 -0.6701 0.3830 0.1805 104DOPC H5S 5164 6.838 6.152 8.281 -0.4480 0.9139 2.7371 104DOPC C26 5165 6.989 6.014 8.196 0.2335 -0.8827 0.2808 104DOPC H6R 5166 7.078 5.957 8.230 -0.6213 -1.4907 1.5479 104DOPC H6S 5167 7.028 6.092 8.126 1.1591 -1.8156 -0.2736 104DOPC C27 5168 6.893 5.909 8.125 -0.5504 0.1687 -0.7223 104DOPC H7R 5169 6.822 5.973 8.068 0.4695 1.0425 -1.0494 104DOPC H7S 5170 6.830 5.859 8.202 1.6080 -1.0527 0.3574 104DOPC C28 5171 6.964 5.799 8.043 0.3796 0.3687 -0.2243 104DOPC H8R 5172 6.896 5.717 8.013 1.5698 -0.3608 -1.0367 104DOPC H8S 5173 7.028 5.747 8.117 -0.9572 1.5040 1.8264 104DOPC C29 5174 7.032 5.846 7.920 -0.2235 -0.3509 -0.1242 104DOPC H9R 5175 7.140 5.856 7.936 -0.2326 0.8258 -0.6660 104DOPC C210 5176 6.985 5.850 7.792 -0.4766 0.0378 0.1662 104DOPC H10R 5177 7.053 5.888 7.714 0.0694 2.2724 1.6289 104DOPC C211 5178 6.846 5.840 7.752 0.1628 0.0636 0.5076 104DOPC H11R 5179 6.792 5.780 7.828 0.2715 -0.1193 0.4421 104DOPC H11S 5180 6.833 5.794 7.651 -1.9418 2.0005 -0.1858 104DOPC C212 5181 6.792 5.986 7.752 0.4331 -0.4064 -0.4556 104DOPC H12R 5182 6.794 6.030 7.854 -3.1048 -0.5256 -0.2001 104DOPC H12S 5183 6.682 5.973 7.745 0.0331 2.8868 -2.6206 104DOPC C213 5184 6.839 6.095 7.666 -0.1138 0.6679 -0.0395 104DOPC H13R 5185 6.840 6.053 7.563 0.4594 0.2862 0.1213 104DOPC H13S 5186 6.944 6.121 7.691 -0.0655 -0.6072 1.1903 104DOPC C214 5187 6.761 6.229 7.672 0.5061 0.0847 0.2463 104DOPC H14R 5188 6.750 6.250 7.780 1.9675 -2.5983 1.0212 104DOPC H14S 5189 6.661 6.220 7.625 -0.6976 -0.5427 2.7878 104DOPC C215 5190 6.833 6.347 7.602 0.0769 0.7453 -0.2866 104DOPC H15R 5191 6.917 6.384 7.665 -0.9027 1.9655 0.3537 104DOPC H15S 5192 6.756 6.427 7.607 -2.4321 -1.5239 -0.8093 104DOPC C216 5193 6.880 6.315 7.460 -0.9501 -0.1464 0.4495 104DOPC H16R 5194 6.792 6.287 7.398 -1.4425 0.5585 0.8175 104DOPC H16S 5195 6.942 6.223 7.461 0.1556 0.4990 -1.5186 104DOPC C217 5196 6.944 6.436 7.388 0.3055 0.5156 -1.1858 104DOPC H17R 5197 7.019 6.485 7.455 -0.4009 -0.9224 0.7610 104DOPC H17S 5198 6.867 6.514 7.370 1.5103 2.3307 0.9983 104DOPC C218 5199 7.003 6.402 7.253 0.1608 0.2919 0.2414 104DOPC H18R 5200 7.064 6.482 7.207 1.3139 -1.7271 -1.9206 104DOPC H18S 5201 6.929 6.375 7.175 0.9204 2.7731 -1.4575 104DOPC H18T 5202 7.070 6.314 7.261 2.0421 1.4225 -2.0994 104DOPC C33 5203 6.899 5.417 8.334 0.3442 0.3436 -0.0180 104DOPC H3X 5204 6.810 5.399 8.399 0.3614 0.9519 0.1767 104DOPC H3Y 5205 6.980 5.346 8.362 0.0946 -1.0051 -2.4354 104DOPC C34 5206 6.875 5.401 8.184 0.1461 0.1528 0.3284 104DOPC H4X 5207 6.812 5.487 8.152 -0.4141 -0.0891 0.7589 104DOPC H4Y 5208 6.820 5.308 8.158 -2.1094 1.3287 0.6364 104DOPC C35 5209 7.003 5.409 8.102 -0.3617 0.1357 0.5568 104DOPC H5X 5210 7.071 5.343 8.159 -1.2533 -0.4344 0.9714 104DOPC H5Y 5211 7.064 5.502 8.099 0.5917 -0.3774 2.5552 104DOPC C36 5212 6.991 5.355 7.956 0.2760 0.7199 -0.7834 104DOPC H6X 5213 7.094 5.334 7.920 -0.8857 -4.5115 -1.8492 104DOPC H6Y 5214 6.938 5.258 7.963 1.7175 -0.0936 -0.6638 104DOPC C37 5215 6.926 5.446 7.846 -0.4992 0.1699 -0.3427 104DOPC H7X 5216 6.831 5.493 7.878 -1.3816 -0.9733 -1.1951 104DOPC H7Y 5217 7.000 5.525 7.822 1.2458 -1.0979 0.6733 104DOPC C38 5218 6.894 5.369 7.717 0.4273 0.4885 0.0954 104DOPC H8X 5219 6.824 5.436 7.662 -2.4838 -1.4431 1.2481 104DOPC H8Y 5220 6.832 5.282 7.743 1.0739 0.1356 0.4907 104DOPC C39 5221 7.025 5.323 7.653 -0.3137 -0.5454 -0.5483 104DOPC H9X 5222 7.074 5.235 7.696 1.4021 -0.0083 -1.3065 104DOPC C310 5223 7.090 5.406 7.566 -0.2907 -0.8504 -0.5368 104DOPC H10X 5224 7.187 5.371 7.528 1.0652 1.4815 0.5428 104DOPC C311 5225 7.039 5.534 7.499 0.5646 0.2928 0.9760 104DOPC H11X 5226 7.079 5.631 7.535 1.3952 0.1435 0.4828 104DOPC H11Y 5227 6.928 5.538 7.501 0.4842 1.0515 -1.7826 104DOPC C312 5228 7.068 5.518 7.345 -0.4830 0.3776 -0.2261 104DOPC H12X 5229 7.017 5.431 7.297 1.2261 -0.6586 -0.2448 104DOPC H12Y 5230 7.178 5.511 7.331 -0.4657 1.2643 -0.5558 104DOPC C313 5231 7.026 5.649 7.275 -0.3910 0.2875 0.1643 104DOPC H13X 5232 7.082 5.732 7.323 0.8030 0.4666 -1.4543 104DOPC H13Y 5233 7.055 5.637 7.168 -0.3192 -1.4757 0.3407 104DOPC C314 5234 6.878 5.673 7.264 0.1298 -0.0347 -0.5584 104DOPC H14X 5235 6.836 5.661 7.367 0.5097 -1.4817 -0.5547 104DOPC H14Y 5236 6.855 5.778 7.236 -3.7717 -0.3416 0.8407 104DOPC C315 5237 6.804 5.587 7.167 -0.3645 -0.0051 0.4311 104DOPC H15X 5238 6.816 5.481 7.197 -0.0640 -0.6466 -1.7944 104DOPC H15Y 5239 6.848 5.586 7.065 -2.4594 0.8304 -0.5330 104DOPC C316 5240 6.659 5.623 7.162 -0.2200 -0.1237 -0.2803 104DOPC H16X 5241 6.602 5.605 7.256 0.9649 1.4801 0.8085 104DOPC H16Y 5242 6.647 5.730 7.137 0.3715 0.2588 0.9627 104DOPC C317 5243 6.587 5.546 7.049 -0.4642 -0.5024 0.5013 104DOPC H17X 5244 6.489 5.591 7.021 0.6877 1.1532 -1.0351 104DOPC H17Y 5245 6.647 5.566 6.958 -4.3871 -0.1504 -2.2650 104DOPC C318 5246 6.568 5.397 7.067 0.6269 -0.1643 -0.8506 104DOPC H18X 5247 6.519 5.370 7.163 1.6188 -2.0293 -0.8230 104DOPC H18Y 5248 6.514 5.358 6.978 -0.3991 1.3669 -0.9417 104DOPC H18Z 5249 6.669 5.350 7.075 0.7897 0.1443 -1.0808 105DOPC N 5250 2.504 5.231 8.976 -0.0625 -0.0224 -0.2642 105DOPC C12 5251 2.483 5.281 8.838 -0.2886 0.4230 -0.0801 105DOPC H12A 5252 2.480 5.389 8.834 2.1628 0.5162 -1.4957 105DOPC H12B 5253 2.390 5.237 8.808 -0.0875 -0.4620 0.5560 105DOPC C13 5254 2.419 5.289 9.079 0.4016 0.0559 0.1624 105DOPC H13A 5255 2.429 5.397 9.084 -0.6681 0.2231 -0.9721 105DOPC H13B 5256 2.312 5.274 9.068 0.9453 -2.1248 -3.5770 105DOPC H13C 5257 2.452 5.251 9.175 0.9783 -1.9725 -0.7894 105DOPC C14 5258 2.643 5.264 9.022 0.6456 0.3747 0.3451 105DOPC H14A 5259 2.680 5.203 9.103 0.0234 0.0686 0.4034 105DOPC H14B 5260 2.717 5.259 8.943 -0.1452 -2.4364 -0.3220 105DOPC H14C 5261 2.643 5.368 9.051 -1.4940 0.8290 -1.0443 105DOPC C15 5262 2.500 5.081 8.988 -0.1752 0.6655 0.4838 105DOPC H15A 5263 2.574 5.050 8.916 -2.0447 1.4477 -1.9128 105DOPC H15B 5264 2.405 5.039 8.960 1.0548 -0.6195 -2.0315 105DOPC H15C 5265 2.521 5.044 9.088 -1.3240 -1.3562 0.0202 105DOPC C11 5266 2.584 5.228 8.732 0.4356 0.1464 -0.3483 105DOPC H11A 5267 2.552 5.294 8.648 0.7025 -0.6376 -1.0906 105DOPC H11B 5268 2.682 5.270 8.763 0.1201 -0.4731 1.6051 105DOPC P 5269 2.469 5.016 8.603 0.7413 -0.3188 0.3753 105DOPC O13 5270 2.334 5.063 8.649 -0.2008 -0.3377 0.1282 105DOPC O14 5271 2.491 4.870 8.610 0.1744 -0.4393 0.2748 105DOPC O12 5272 2.581 5.088 8.695 0.3106 -0.0193 0.3976 105DOPC O11 5273 2.495 5.076 8.461 -0.0538 -0.4623 0.2235 105DOPC C1 5274 2.486 4.997 8.338 -0.6397 0.1759 0.0361 105DOPC HA 5275 2.418 5.045 8.265 -0.1999 -2.1073 -1.9995 105DOPC HB 5276 2.452 4.896 8.369 -0.6977 0.6019 1.4229 105DOPC C2 5277 2.628 4.991 8.276 0.1393 0.2385 0.5698 105DOPC HS 5278 2.697 4.961 8.357 -1.3650 0.4101 1.9643 105DOPC O21 5279 2.675 5.128 8.229 -0.4048 -0.0617 0.5490 105DOPC C21 5280 2.803 5.140 8.224 -0.2187 -0.0775 0.7871 105DOPC O22 5281 2.887 5.066 8.278 0.9109 0.0837 0.0497 105DOPC C22 5282 2.836 5.277 8.164 0.3471 -0.3454 -0.1425 105DOPC H2R 5283 2.855 5.355 8.242 -2.4734 -0.1095 0.4111 105DOPC H2S 5284 2.749 5.321 8.110 -0.4406 0.8672 1.9908 105DOPC C3 5285 2.640 4.880 8.173 0.6417 -0.3129 -0.5602 105DOPC HX 5286 2.658 4.789 8.234 -0.0007 0.0841 0.2471 105DOPC HY 5287 2.733 4.889 8.114 1.7731 1.2626 1.3421 105DOPC O31 5288 2.534 4.879 8.081 0.3488 -0.2007 0.2368 105DOPC C31 5289 2.498 4.755 8.040 -0.5345 0.2408 0.5887 105DOPC O32 5290 2.533 4.645 8.084 -0.0297 0.2665 0.0973 105DOPC C32 5291 2.405 4.764 7.916 -0.7512 -0.6130 0.6163 105DOPC H2X 5292 2.310 4.714 7.946 -1.5582 -0.7055 -1.8671 105DOPC H2Y 5293 2.378 4.868 7.889 -1.9531 -1.5656 -2.1626 105DOPC C23 5294 2.958 5.277 8.069 0.2401 0.0656 -0.2262 105DOPC H3R 5295 3.030 5.205 8.114 0.9726 1.9252 1.7004 105DOPC H3S 5296 3.000 5.379 8.079 1.7428 -0.7380 3.4247 105DOPC C24 5297 2.926 5.237 7.929 -0.6698 0.1874 0.8911 105DOPC H4R 5298 2.870 5.316 7.874 -0.0984 -0.3431 -0.4942 105DOPC H4S 5299 2.863 5.147 7.947 0.7462 -0.5006 2.7274 105DOPC C25 5300 3.052 5.212 7.834 0.4086 0.7166 -0.1774 105DOPC H5R 5301 3.022 5.146 7.749 0.2730 2.8515 -1.8872 105DOPC H5S 5302 3.133 5.164 7.892 0.1153 -1.1966 -1.2595 105DOPC C26 5303 3.116 5.340 7.777 -0.4958 0.2863 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105DOPC H12S 5321 3.468 5.404 7.227 -2.3386 0.9221 -0.0192 105DOPC C213 5322 3.677 5.458 7.229 0.4588 -0.3391 0.2324 105DOPC H13R 5323 3.702 5.372 7.294 -0.7559 -0.7473 0.1926 105DOPC H13S 5324 3.728 5.550 7.265 1.6174 0.3588 -2.9339 105DOPC C214 5325 3.721 5.422 7.088 -0.0116 0.0623 -0.1592 105DOPC H14R 5326 3.705 5.518 7.034 1.5803 -0.2390 -1.2521 105DOPC H14S 5327 3.649 5.349 7.045 -0.1316 -0.7939 1.4356 105DOPC C215 5328 3.865 5.373 7.075 0.7486 -0.1520 -0.1385 105DOPC H15R 5329 3.880 5.280 7.134 -0.9312 -0.4193 -0.0869 105DOPC H15S 5330 3.928 5.456 7.113 1.3735 -0.6527 -0.0757 105DOPC C216 5331 3.931 5.339 6.933 0.1333 -0.6848 -0.3017 105DOPC H16R 5332 4.040 5.319 6.948 0.0870 0.4247 1.8647 105DOPC H16S 5333 3.934 5.433 6.874 0.6640 0.7914 1.9279 105DOPC C217 5334 3.866 5.228 6.865 0.7706 0.3664 -0.5233 105DOPC H17R 5335 3.911 5.232 6.764 0.5555 2.0332 -0.5752 105DOPC H17S 5336 3.758 5.249 6.849 0.3473 -2.4913 -2.0738 105DOPC C218 5337 3.870 5.079 6.909 -0.1846 -0.6616 0.0601 105DOPC H18R 5338 3.969 5.033 6.891 0.0771 0.3715 -1.3361 105DOPC H18S 5339 3.790 5.026 6.854 -0.0187 0.4274 -1.2751 105DOPC H18T 5340 3.836 5.079 7.015 -1.0751 0.2882 -0.1970 105DOPC C33 5341 2.452 4.678 7.795 -0.0340 0.2987 -0.2018 105DOPC H3X 5342 2.361 4.631 7.751 0.0170 -0.3637 0.3886 105DOPC H3Y 5343 2.517 4.594 7.827 -2.0583 -0.8169 1.1795 105DOPC C34 5344 2.530 4.756 7.694 0.2871 -0.0160 -0.5698 105DOPC H4X 5345 2.621 4.797 7.742 0.4740 -1.9138 0.7764 105DOPC H4Y 5346 2.480 4.851 7.665 0.9719 0.4593 -0.2192 105DOPC C35 5347 2.563 4.662 7.576 0.1492 -0.3443 -0.5946 105DOPC H5X 5348 2.469 4.604 7.560 0.3465 -1.8442 2.8407 105DOPC H5Y 5349 2.633 4.586 7.616 0.1401 -0.0491 -0.0099 105DOPC C36 5350 2.619 4.727 7.455 0.3456 0.4706 0.1910 105DOPC H6X 5351 2.725 4.750 7.480 0.3804 -1.2460 1.7509 105DOPC H6Y 5352 2.621 4.659 7.367 -0.1370 0.0620 0.4932 105DOPC C37 5353 2.559 4.851 7.398 0.1702 -0.3993 -0.1689 105DOPC H7X 5354 2.449 4.840 7.386 0.3779 -1.6057 -1.0764 105DOPC H7Y 5355 2.583 4.936 7.466 -1.4459 -0.5925 0.7147 105DOPC C38 5356 2.610 4.882 7.256 0.1675 0.2127 -0.1645 105DOPC H8X 5357 2.556 4.822 7.180 0.1301 0.3925 -0.2813 105DOPC H8Y 5358 2.714 4.857 7.226 -0.9894 -2.8917 -2.0888 105DOPC C39 5359 2.572 5.020 7.212 -0.4952 -0.0768 0.4281 105DOPC H9X 5360 2.467 5.043 7.237 -0.6454 0.8790 -0.9560 105DOPC C310 5361 2.646 5.114 7.144 0.3044 0.5199 -0.6898 105DOPC H10X 5362 2.608 5.216 7.123 -0.2286 1.0095 2.2348 105DOPC C311 5363 2.784 5.088 7.090 -0.1472 0.2928 -0.6466 105DOPC H11X 5364 2.790 4.985 7.049 1.0429 -0.7156 1.8471 105DOPC H11Y 5365 2.846 5.081 7.181 0.2058 1.0917 -0.8221 105DOPC C312 5366 2.837 5.196 6.993 -0.9473 -0.2474 0.2420 105DOPC H12X 5367 2.849 5.293 7.047 0.6050 -0.9120 1.1725 105DOPC H12Y 5368 2.773 5.207 6.903 -1.0945 -0.0778 0.3657 105DOPC C313 5369 2.981 5.163 6.952 -0.9184 0.7756 0.2605 105DOPC H13X 5370 3.031 5.104 7.032 1.6058 -0.8802 -2.3319 105DOPC H13Y 5371 2.982 5.102 6.859 0.7012 0.5215 0.4061 105DOPC C314 5372 3.072 5.283 6.933 -0.3741 0.2635 0.2537 105DOPC H14X 5373 3.027 5.340 6.849 0.3846 0.1285 -0.2551 105DOPC H14Y 5374 3.064 5.351 7.021 -0.4016 -0.7857 1.0763 105DOPC C315 5375 3.211 5.238 6.905 -0.5878 0.1752 0.7586 105DOPC H15X 5376 3.215 5.176 6.813 0.3878 -1.1563 1.6539 105DOPC H15Y 5377 3.240 5.165 6.984 -0.9159 1.1823 1.8428 105DOPC C316 5378 3.308 5.348 6.897 -0.2306 -0.3993 -0.9529 105DOPC H16X 5379 3.282 5.415 6.812 3.9562 1.9118 -0.7139 105DOPC H16Y 5380 3.312 5.400 6.995 -1.2897 1.0336 -1.6448 105DOPC C317 5381 3.446 5.304 6.850 0.0295 0.6506 -0.1041 105DOPC H17X 5382 3.521 5.385 6.839 -1.6012 1.9851 -1.9812 105DOPC H17Y 5383 3.490 5.233 6.923 2.6097 3.2973 1.1027 105DOPC C318 5384 3.459 5.240 6.711 -0.2795 -0.4168 -0.3109 105DOPC H18X 5385 3.411 5.140 6.705 -1.1655 0.0828 -3.3233 105DOPC H18Y 5386 3.407 5.299 6.632 -1.4860 -1.9479 -0.6991 105DOPC H18Z 5387 3.564 5.227 6.678 -0.6498 0.4207 -1.9487 106DOPC N 5388 6.825 3.202 8.924 -0.4634 0.4771 0.8422 106DOPC C12 5389 6.785 3.343 8.907 -0.5659 -0.2696 0.0640 106DOPC H12A 5390 6.741 3.358 8.809 -0.7087 -0.1450 0.1461 106DOPC H12B 5391 6.876 3.401 8.913 -0.8043 -0.0064 1.4022 106DOPC C13 5392 6.707 3.110 8.902 -0.1977 -0.0461 0.5278 106DOPC H13A 5393 6.666 3.116 8.803 -0.2851 -0.2306 0.5511 106DOPC H13B 5394 6.726 3.005 8.918 -4.6081 -0.8765 1.7889 106DOPC H13C 5395 6.630 3.135 8.975 0.6241 2.8151 0.5537 106DOPC C14 5396 6.874 3.169 9.054 0.0973 0.3168 -0.8515 106DOPC H14A 5397 6.963 3.226 9.076 -0.8180 1.7297 -0.6716 106DOPC H14B 5398 6.807 3.191 9.135 0.4689 -0.2525 -0.3777 106DOPC H14C 5399 6.903 3.064 9.053 -1.2881 -0.0930 -0.1472 106DOPC C15 5400 6.922 3.166 8.822 -0.4710 0.5112 0.5353 106DOPC H15A 5401 6.958 3.065 8.834 -0.8387 0.4912 1.6979 106DOPC H15B 5402 7.008 3.230 8.837 0.7603 -1.0880 0.5358 106DOPC H15C 5403 6.877 3.188 8.726 -1.4963 -0.0714 0.8617 106DOPC C11 5404 6.679 3.407 9.005 0.0056 0.0414 0.1493 106DOPC H11A 5405 6.723 3.393 9.105 -0.4200 1.0615 0.4994 106DOPC H11B 5406 6.674 3.518 8.994 -0.7327 0.3223 2.8171 106DOPC P 5407 6.438 3.364 8.882 -0.2296 -0.0154 0.2141 106DOPC O13 5408 6.340 3.471 8.922 -0.0692 0.4869 0.2201 106DOPC O14 5409 6.392 3.231 8.849 -0.5674 -0.2223 -0.2738 106DOPC O12 5410 6.553 3.340 8.993 0.2468 0.3784 0.1342 106DOPC O11 5411 6.532 3.411 8.758 -0.2226 0.1210 -0.1564 106DOPC C1 5412 6.529 3.546 8.702 0.3876 1.1694 -0.6651 106DOPC HA 5413 6.630 3.583 8.674 -0.0138 4.1121 1.3430 106DOPC HB 5414 6.500 3.615 8.784 -1.0867 -0.1865 0.0146 106DOPC C2 5415 6.444 3.559 8.574 -0.2878 0.6427 0.7480 106DOPC HS 5416 6.339 3.532 8.601 -0.6643 0.1482 -1.0501 106DOPC O21 5417 6.508 3.470 8.474 -0.2281 0.0047 -0.1984 106DOPC C21 5418 6.419 3.403 8.397 0.1202 0.1948 -0.2868 106DOPC O22 5419 6.295 3.415 8.394 0.2126 0.2793 -0.1541 106DOPC C22 5420 6.507 3.337 8.289 1.4769 -0.3258 0.5084 106DOPC H2R 5421 6.565 3.255 8.335 -0.0769 -1.8925 -0.1843 106DOPC H2S 5422 6.580 3.404 8.239 0.2352 -0.8945 -2.2763 106DOPC C3 5423 6.439 3.701 8.513 0.2475 0.1778 0.1102 106DOPC HX 5424 6.540 3.748 8.508 0.1182 0.7814 2.3061 106DOPC HY 5425 6.389 3.761 8.592 0.7551 -0.8243 1.2246 106DOPC O31 5426 6.380 3.708 8.381 -0.7976 -0.1194 0.5668 106DOPC C31 5427 6.251 3.737 8.375 -1.1433 -0.0599 -0.5043 106DOPC O32 5428 6.190 3.762 8.475 0.6606 0.6913 -0.4026 106DOPC C32 5429 6.203 3.707 8.232 0.5564 0.4709 -0.4014 106DOPC H2X 5430 6.218 3.599 8.211 -2.0719 0.1477 -0.9121 106DOPC H2Y 5431 6.097 3.738 8.229 0.6395 1.3917 2.7106 106DOPC C23 5432 6.435 3.261 8.168 0.6824 -0.1493 -0.1556 106DOPC H3R 5433 6.333 3.229 8.197 0.6580 -1.2912 -1.4319 106DOPC H3S 5434 6.488 3.165 8.148 -1.7616 -1.9670 1.5596 106DOPC C24 5435 6.427 3.348 8.044 1.4007 0.4652 0.1001 106DOPC H4R 5436 6.523 3.398 8.017 2.6297 -2.9729 -2.7067 106DOPC H4S 5437 6.346 3.423 8.057 1.1665 -0.0261 1.6218 106DOPC C25 5438 6.385 3.271 7.915 -0.3437 0.6637 -0.2593 106DOPC H5R 5439 6.291 3.211 7.926 -0.9161 1.6035 0.0944 106DOPC H5S 5440 6.461 3.194 7.889 -0.2234 0.8511 -0.4673 106DOPC C26 5441 6.375 3.365 7.791 0.2707 -0.0024 0.4536 106DOPC H6R 5442 6.452 3.445 7.793 1.6046 -1.2002 -0.7392 106DOPC H6S 5443 6.279 3.419 7.798 0.4318 0.8452 -2.5331 106DOPC C27 5444 6.391 3.291 7.659 -0.5956 -0.5535 -0.7621 106DOPC H7R 5445 6.465 3.209 7.668 -1.4229 -1.4102 -1.5501 106DOPC H7S 5446 6.438 3.375 7.601 -0.4387 0.0381 0.2015 106DOPC C28 5447 6.259 3.254 7.590 -0.5771 0.5484 0.1225 106DOPC H8R 5448 6.186 3.333 7.618 0.8283 1.5838 1.0402 106DOPC H8S 5449 6.226 3.157 7.634 -2.1304 0.9679 -0.0661 106DOPC C29 5450 6.258 3.233 7.439 0.7459 -1.0047 0.2017 106DOPC H9R 5451 6.352 3.189 7.403 1.5573 -1.2007 2.4218 106DOPC C210 5452 6.167 3.281 7.352 0.0242 -0.0942 -0.8561 106DOPC H10R 5453 6.187 3.250 7.248 1.8882 1.5799 -1.0558 106DOPC C211 5454 6.038 3.350 7.373 -0.3518 -0.1947 -0.4725 106DOPC H11R 5455 6.015 3.364 7.481 2.1085 -0.9713 0.2089 106DOPC H11S 5456 5.959 3.279 7.341 -0.4342 -0.9759 1.3205 106DOPC C212 5457 6.027 3.475 7.286 0.3234 -0.5587 -0.1374 106DOPC H12R 5458 6.080 3.559 7.336 -1.0698 2.0006 -2.6306 106DOPC H12S 5459 5.919 3.502 7.295 0.4615 -0.2574 0.6790 106DOPC C213 5460 6.086 3.474 7.150 0.0423 0.4261 0.5326 106DOPC H13R 5461 6.050 3.384 7.096 -1.0236 1.3713 -0.3557 106DOPC H13S 5462 6.197 3.468 7.162 0.0734 0.9187 0.5023 106DOPC C214 5463 6.036 3.593 7.063 -0.2967 -0.1073 -0.0130 106DOPC H14R 5464 6.075 3.687 7.107 2.1420 0.1212 -2.3914 106DOPC H14S 5465 5.925 3.584 7.056 -0.1171 -2.6738 -0.2567 106DOPC C215 5466 6.091 3.593 6.916 0.3720 0.4335 -0.0989 106DOPC H15R 5467 6.075 3.487 6.885 -1.3816 -0.1832 2.5918 106DOPC H15S 5468 6.199 3.618 6.909 0.2288 0.8455 -0.9512 106DOPC C216 5469 6.020 3.688 6.819 -0.8850 0.6578 -0.2599 106DOPC H16R 5470 6.073 3.717 6.726 1.8465 -1.8298 0.3434 106DOPC H16S 5471 6.007 3.783 6.874 -1.8609 1.0082 -1.0760 106DOPC C217 5472 5.883 3.630 6.777 -0.6640 0.3173 0.0652 106DOPC H17R 5473 5.847 3.706 6.705 0.9232 1.3472 0.2791 106DOPC H17S 5474 5.816 3.636 6.866 -0.1734 -1.1390 0.5659 106DOPC C218 5475 5.883 3.492 6.708 0.2130 0.5885 0.2273 106DOPC H18R 5476 5.945 3.488 6.616 0.4129 -3.8987 0.3110 106DOPC H18S 5477 5.782 3.458 6.676 0.5229 -1.0306 0.8459 106DOPC H18T 5478 5.906 3.406 6.775 0.0323 1.7236 1.8062 106DOPC C33 5479 6.296 3.781 8.126 -0.4318 0.7169 0.3312 106DOPC H3X 5480 6.403 3.757 8.145 -0.0557 1.9381 -0.1471 106DOPC H3Y 5481 6.284 3.889 8.149 1.1867 0.4061 3.2336 106DOPC C34 5482 6.263 3.744 7.981 0.2466 0.6472 -0.3677 106DOPC H4X 5483 6.153 3.740 7.960 0.5229 -2.3489 -1.7714 106DOPC H4Y 5484 6.308 3.649 7.946 1.4788 0.9365 0.3971 106DOPC C35 5485 6.334 3.842 7.880 0.7021 -0.8655 -0.1573 106DOPC H5X 5486 6.442 3.819 7.879 0.8304 -0.5835 -3.3475 106DOPC H5Y 5487 6.317 3.938 7.933 0.3562 -1.0136 0.0032 106DOPC C36 5488 6.271 3.837 7.743 0.4052 -0.0846 0.0212 106DOPC H6X 5489 6.163 3.860 7.749 0.0972 -1.4787 0.3091 106DOPC H6Y 5490 6.324 3.909 7.678 -0.3777 0.1122 -0.4158 106DOPC C37 5491 6.281 3.701 7.663 -0.6225 -0.0704 -0.3232 106DOPC H7X 5492 6.391 3.692 7.645 -0.1335 2.6594 0.7393 106DOPC H7Y 5493 6.257 3.618 7.732 -1.0944 -0.4326 -0.9166 106DOPC C38 5494 6.212 3.686 7.526 -0.2936 -0.0509 0.3621 106DOPC H8X 5495 6.107 3.708 7.555 -1.0593 -0.2360 -2.0401 106DOPC H8Y 5496 6.219 3.579 7.496 -3.5800 -0.7236 1.6248 106DOPC C39 5497 6.281 3.779 7.425 0.5888 0.3461 -0.1608 106DOPC H9X 5498 6.246 3.883 7.424 2.3392 0.9840 -2.1848 106DOPC C310 5499 6.363 3.742 7.324 0.3616 0.3001 0.1452 106DOPC H10X 5500 6.410 3.817 7.259 3.9230 -0.7725 1.2365 106DOPC C311 5501 6.417 3.600 7.312 -0.4661 -0.1213 -0.3244 106DOPC H11X 5502 6.333 3.529 7.327 -0.6944 -0.0720 -1.2973 106DOPC H11Y 5503 6.495 3.572 7.386 1.2478 -1.3136 -2.4376 106DOPC C312 5504 6.462 3.572 7.158 0.3017 0.2994 0.4582 106DOPC H12X 5505 6.381 3.602 7.089 -0.8998 -2.9453 0.2780 106DOPC H12Y 5506 6.476 3.463 7.145 0.4925 0.4970 -1.1744 106DOPC C313 5507 6.597 3.632 7.114 1.1301 -0.1050 -0.0329 106DOPC H13X 5508 6.588 3.742 7.103 -0.7105 -0.4422 -2.5721 106DOPC H13Y 5509 6.670 3.610 7.195 0.1075 0.2687 1.0175 106DOPC C314 5510 6.629 3.577 6.977 -0.7673 -0.0218 0.4317 106DOPC H14X 5511 6.676 3.477 6.993 -2.3459 -0.8932 -0.1514 106DOPC H14Y 5512 6.542 3.561 6.909 -0.5556 0.9526 -0.0777 106DOPC C315 5513 6.736 3.663 6.910 -0.1817 0.5292 -0.6682 106DOPC H15X 5514 6.783 3.723 6.991 -0.1411 -0.9361 0.4210 106DOPC H15Y 5515 6.685 3.739 6.847 -1.0979 -0.3850 -1.0535 106DOPC C316 5516 6.836 3.580 6.830 0.3237 0.2803 -0.2523 106DOPC H16X 5517 6.887 3.525 6.912 0.6570 -0.0858 -0.7001 106DOPC H16Y 5518 6.792 3.509 6.758 -1.7044 2.9653 -1.8456 106DOPC C317 5519 6.942 3.666 6.764 -0.2982 0.1475 -0.2532 106DOPC H17X 5520 7.004 3.717 6.840 0.4054 -1.5167 0.3490 106DOPC H17Y 5521 7.014 3.600 6.710 -1.2715 -0.3714 -0.9592 106DOPC C318 5522 6.901 3.771 6.661 0.1085 -0.3890 0.0194 106DOPC H18X 5523 6.837 3.849 6.708 1.0243 -0.3850 1.3057 106DOPC H18Y 5524 6.987 3.834 6.629 -1.4143 1.4249 -0.7554 106DOPC H18Z 5525 6.855 3.736 6.566 -0.9350 -0.3737 0.5002 107DOPC N 5526 7.080 4.097 9.125 -0.6034 0.1342 -0.0467 107DOPC C12 5527 7.114 3.953 9.164 -0.4714 0.5024 -0.3800 107DOPC H12A 5528 7.076 3.913 9.257 -1.5923 -1.0377 -1.4498 107DOPC H12B 5529 7.219 3.953 9.186 -0.1674 0.5735 -1.7137 107DOPC C13 5530 7.157 4.138 9.006 -0.2880 0.5688 0.3845 107DOPC H13A 5531 7.131 4.071 8.925 -0.2651 0.9137 0.0859 107DOPC H13B 5532 7.142 4.241 8.978 1.9101 0.5275 -1.2087 107DOPC H13C 5533 7.264 4.141 9.017 -0.2438 4.0857 0.0250 107DOPC C14 5534 7.123 4.182 9.236 -0.5567 -0.1469 0.4041 107DOPC H14A 5535 7.231 4.187 9.242 -0.5991 -0.3867 1.8477 107DOPC H14B 5536 7.091 4.285 9.230 0.8755 0.3744 1.1402 107DOPC H14C 5537 7.106 4.145 9.336 1.3090 2.0872 1.6684 107DOPC C15 5538 6.938 4.121 9.109 0.3823 0.4078 -0.0720 107DOPC H15A 5539 6.903 4.077 9.017 0.1559 0.4837 -0.0225 107DOPC H15B 5540 6.908 4.224 9.121 0.1084 0.4603 -1.1317 107DOPC H15C 5541 6.888 4.062 9.185 -0.0516 -0.3180 -0.8950 107DOPC C11 5542 7.102 3.847 9.046 -0.0477 -0.0095 -0.8917 107DOPC H11A 5543 7.154 3.882 8.954 0.8224 -0.8252 -0.7226 107DOPC H11B 5544 7.168 3.762 9.071 1.1031 1.8692 3.4745 107DOPC P 5545 6.932 3.714 8.900 -0.0173 -0.4043 0.3644 107DOPC O13 5546 6.784 3.734 8.872 1.0090 -0.2590 -0.3265 107DOPC O14 5547 6.981 3.576 8.918 -0.3507 0.1366 -0.0660 107DOPC O12 5548 6.971 3.805 9.017 0.3104 0.2841 0.9471 107DOPC O11 5549 7.015 3.782 8.777 -0.0698 0.2112 0.1015 107DOPC C1 5550 7.087 3.700 8.683 0.2030 -0.2840 0.2524 107DOPC HA 5551 7.052 3.595 8.692 -2.0874 0.4594 0.9164 107DOPC HB 5552 7.196 3.710 8.699 0.3314 0.0024 -0.7451 107DOPC C2 5553 7.026 3.714 8.536 0.2509 0.4645 -0.3887 107DOPC HS 5554 7.066 3.630 8.477 0.2013 0.0138 0.2103 107DOPC O21 5555 7.058 3.838 8.484 -0.4887 -0.3709 0.0219 107DOPC C21 5556 7.185 3.876 8.468 0.5759 -0.4073 -0.4297 107DOPC O22 5557 7.276 3.798 8.493 -0.4389 -0.2695 0.3456 107DOPC C22 5558 7.200 4.019 8.400 -0.1241 0.2180 0.2909 107DOPC H2R 5559 7.292 4.062 8.446 -0.2206 0.4942 0.2288 107DOPC H2S 5560 7.106 4.073 8.422 0.0705 0.8739 -0.4587 107DOPC C3 5561 6.877 3.686 8.529 0.4697 -0.3034 0.4127 107DOPC HX 5562 6.832 3.761 8.598 2.5243 2.4806 -1.0548 107DOPC HY 5563 6.844 3.584 8.555 -2.2493 0.7023 1.2964 107DOPC O31 5564 6.833 3.723 8.396 0.0888 -0.6773 -0.2153 107DOPC C31 5565 6.815 3.630 8.305 -0.5399 0.7094 -0.0878 107DOPC O32 5566 6.843 3.511 8.329 0.1554 -0.2346 0.8995 107DOPC C32 5567 6.782 3.691 8.169 0.4728 -0.4974 -0.5033 107DOPC H2X 5568 6.671 3.703 8.164 0.4746 0.1128 0.6148 107DOPC H2Y 5569 6.827 3.792 8.162 0.9393 -0.6779 -0.1215 107DOPC C23 5570 7.222 4.017 8.239 -0.2692 0.0408 0.2016 107DOPC H3R 5571 7.133 3.964 8.198 0.5996 -1.2240 -0.1134 107DOPC H3S 5572 7.305 3.947 8.217 0.5278 1.3727 -1.1348 107DOPC C24 5573 7.243 4.151 8.164 0.5916 0.6468 0.2341 107DOPC H4R 5574 7.328 4.204 8.212 -0.7222 1.8721 1.3083 107DOPC H4S 5575 7.144 4.200 8.149 0.7376 0.5791 -1.0491 107DOPC C25 5576 7.280 4.123 8.019 0.5011 -0.3935 0.2995 107DOPC H5R 5577 7.193 4.073 7.972 0.7212 -0.7733 0.2896 107DOPC H5S 5578 7.363 4.048 8.016 1.6016 0.8099 -0.9243 107DOPC C26 5579 7.328 4.247 7.939 -0.0316 0.0291 -0.0739 107DOPC H6R 5580 7.417 4.295 7.984 0.2918 0.3124 -1.0018 107DOPC H6S 5581 7.246 4.322 7.944 -0.1780 -0.2196 2.1518 107DOPC C27 5582 7.363 4.228 7.796 -0.0553 -0.1823 0.5412 107DOPC H7R 5583 7.286 4.175 7.735 -1.5523 0.8718 1.4347 107DOPC H7S 5584 7.452 4.161 7.799 2.4863 2.9490 -0.2731 107DOPC C28 5585 7.393 4.359 7.723 0.1741 -0.4040 0.0715 107DOPC H8R 5586 7.475 4.422 7.764 2.5935 -3.3288 0.0711 107DOPC H8S 5587 7.300 4.420 7.715 -0.9471 -2.0789 -0.1579 107DOPC C29 5588 7.456 4.327 7.594 -0.2482 -0.4425 -0.6297 107DOPC H9R 5589 7.549 4.270 7.605 1.1813 1.9313 0.2945 107DOPC C210 5590 7.422 4.372 7.467 -0.6695 0.8863 0.5744 107DOPC H10R 5591 7.485 4.340 7.383 -2.3037 0.7095 -0.6335 107DOPC C211 5592 7.307 4.465 7.426 0.3131 0.6400 -0.3380 107DOPC H11R 5593 7.351 4.551 7.371 1.3367 0.4532 0.1624 107DOPC H11S 5594 7.260 4.508 7.517 -2.1517 1.9111 -2.0892 107DOPC C212 5595 7.201 4.402 7.338 0.4688 -0.1092 -0.0116 107DOPC H12R 5596 7.109 4.464 7.339 0.5234 -0.0154 -0.5291 107DOPC H12S 5597 7.176 4.300 7.374 -1.7712 -0.0280 -1.2014 107DOPC C213 5598 7.249 4.372 7.193 -0.2592 0.2192 0.2501 107DOPC H13R 5599 7.308 4.278 7.193 -1.3614 -0.4939 0.5978 107DOPC H13S 5600 7.318 4.452 7.160 0.1145 -0.3023 -0.2432 107DOPC C214 5601 7.145 4.375 7.078 0.1838 -0.3553 0.3645 107DOPC H14R 5602 7.191 4.350 6.979 1.1871 1.4193 0.3429 107DOPC H14S 5603 7.125 4.482 7.058 2.0614 0.0013 0.2376 107DOPC C215 5604 7.023 4.282 7.104 0.3694 -0.4466 0.4407 107DOPC H15R 5605 6.959 4.272 7.013 -0.4386 1.2495 0.7758 107DOPC H15S 5606 6.966 4.320 7.192 -0.7770 0.1433 -0.5246 107DOPC C216 5607 7.066 4.136 7.124 0.4189 1.1375 -0.6479 107DOPC H16R 5608 7.095 4.117 7.229 0.5190 -0.3998 -0.9317 107DOPC H16S 5609 7.145 4.104 7.052 1.2313 -0.9913 1.0828 107DOPC C217 5610 6.964 4.025 7.095 -0.6788 0.0292 -0.2025 107DOPC H17R 5611 6.869 4.055 7.146 -0.3444 3.4548 -1.3170 107DOPC H17S 5612 6.993 3.932 7.148 -1.5612 0.2916 0.7892 107DOPC C218 5613 6.941 4.012 6.944 0.0402 -0.4848 -0.1662 107DOPC H18R 5614 6.850 3.951 6.927 0.1248 -0.4863 -0.6219 107DOPC H18S 5615 7.024 3.958 6.894 0.4026 1.4723 -1.7899 107DOPC H18T 5616 6.952 4.108 6.891 1.0800 -0.5510 -0.0918 107DOPC C33 5617 6.827 3.604 8.046 -0.0353 -0.5076 -1.0535 107DOPC H3X 5618 6.790 3.500 8.061 -1.5711 0.3505 2.0033 107DOPC H3Y 5619 6.937 3.596 8.039 -0.0389 -3.1096 0.3774 107DOPC C34 5620 6.774 3.644 7.907 0.1673 -0.2050 -0.9625 107DOPC H4X 5621 6.828 3.735 7.873 2.5562 -1.6038 -1.1685 107DOPC H4Y 5622 6.666 3.670 7.909 0.3889 0.7165 -0.5672 107DOPC C35 5623 6.771 3.532 7.809 -0.5504 0.4769 0.4133 107DOPC H5X 5624 6.699 3.452 7.837 -0.1781 -0.4453 -1.1452 107DOPC H5Y 5625 6.876 3.496 7.802 0.1376 2.4276 -0.2093 107DOPC C36 5626 6.723 3.567 7.663 0.6632 0.3874 -0.4762 107DOPC H6X 5627 6.738 3.483 7.592 -0.0788 0.0165 -0.2006 107DOPC H6Y 5628 6.612 3.570 7.668 0.5896 -2.1685 0.8306 107DOPC C37 5629 6.785 3.692 7.599 0.2700 -0.3480 -0.2878 107DOPC H7X 5630 6.794 3.775 7.672 0.0486 1.0406 -1.7862 107DOPC H7Y 5631 6.893 3.673 7.582 0.2282 0.6839 -1.9712 107DOPC C38 5632 6.704 3.737 7.481 -0.3270 -0.1652 -0.3756 107DOPC H8X 5633 6.595 3.752 7.495 -0.1338 -0.3903 1.7510 107DOPC H8Y 5634 6.708 3.672 7.391 2.1829 -1.4514 0.5581 107DOPC C39 5635 6.770 3.865 7.436 0.3523 0.3891 -0.0626 107DOPC H9X 5636 6.853 3.842 7.368 1.1591 2.2578 0.2447 107DOPC C310 5637 6.724 3.989 7.466 -0.3211 0.0658 -0.2704 107DOPC H10X 5638 6.765 4.078 7.415 -0.4436 0.4404 0.2742 107DOPC C311 5639 6.590 4.012 7.534 -0.1295 0.0636 -0.3891 107DOPC H11X 5640 6.566 3.937 7.611 -4.1373 2.2108 0.7765 107DOPC H11Y 5641 6.503 4.012 7.465 -0.0623 1.6706 -0.5127 107DOPC C312 5642 6.593 4.151 7.601 0.2537 0.8697 1.1601 107DOPC H12X 5643 6.488 4.187 7.613 0.5314 1.6207 1.3637 107DOPC H12Y 5644 6.627 4.233 7.535 -1.1863 -0.1869 -1.0131 107DOPC C313 5645 6.672 4.160 7.731 0.0931 -0.0538 -0.1333 107DOPC H13X 5646 6.782 4.140 7.724 -0.2153 -2.1577 0.1939 107DOPC H13Y 5647 6.654 4.263 7.767 -1.5363 -0.3888 0.0750 107DOPC C314 5648 6.623 4.068 7.843 0.4897 -0.0678 0.0234 107DOPC H14X 5649 6.514 4.087 7.853 0.0939 -0.5270 -2.6542 107DOPC H14Y 5650 6.648 3.963 7.820 -0.6194 -0.4088 0.3045 107DOPC C315 5651 6.699 4.098 7.972 -0.2339 -0.3583 -0.1571 107DOPC H15X 5652 6.718 4.207 7.984 -0.0125 -0.4993 0.9081 107DOPC H15Y 5653 6.796 4.044 7.972 2.0341 3.3475 0.2518 107DOPC C316 5654 6.606 4.055 8.088 -0.1866 -0.0161 0.3192 107DOPC H16X 5655 6.501 4.092 8.090 -0.4572 -0.7589 1.7979 107DOPC H16Y 5656 6.606 3.945 8.077 2.4521 0.0005 -0.3839 107DOPC C317 5657 6.673 4.089 8.225 0.4953 -0.0183 0.1415 107DOPC H17X 5658 6.614 4.039 8.305 -0.2577 0.9139 0.1963 107DOPC H17Y 5659 6.772 4.041 8.227 0.3361 -0.3573 -0.0666 107DOPC C318 5660 6.697 4.238 8.260 0.6012 0.1362 -0.3644 107DOPC H18X 5661 6.763 4.294 8.190 0.6430 0.7101 0.1201 107DOPC H18Y 5662 6.599 4.291 8.269 -0.4036 -1.0161 -3.3270 107DOPC H18Z 5663 6.766 4.253 8.345 0.9736 2.3598 -0.9886 108DOPC N 5664 6.319 6.947 9.056 -0.6355 0.1482 0.3950 108DOPC C12 5665 6.218 7.032 9.126 -0.5117 0.1083 0.0139 108DOPC H12A 5666 6.258 7.065 9.220 -2.2762 -0.6087 1.0561 108DOPC H12B 5667 6.134 6.967 9.148 0.6737 -0.5272 3.0856 108DOPC C13 5668 6.373 6.833 9.131 0.0373 0.4515 -0.0330 108DOPC H13A 5669 6.431 6.872 9.213 0.1939 0.2954 -0.0692 108DOPC H13B 5670 6.290 6.772 9.164 0.5076 -0.4613 -0.4894 108DOPC H13C 5671 6.426 6.768 9.063 -1.2345 -0.3315 -0.3166 108DOPC C14 5672 6.437 7.036 9.011 -0.1923 0.2463 0.0155 108DOPC H14A 5673 6.503 6.977 8.949 -1.6399 -3.7964 1.9661 108DOPC H14B 5674 6.401 7.120 8.953 0.1444 -0.0253 -0.6003 108DOPC H14C 5675 6.472 7.084 9.101 -1.0733 -0.0438 0.5206 108DOPC C15 5676 6.248 6.896 8.932 0.7021 -0.2344 -0.6466 108DOPC H15A 5677 6.162 6.842 8.969 0.8337 -0.1221 -0.1706 108DOPC H15B 5678 6.314 6.836 8.872 -0.3137 0.2973 -2.3432 108DOPC H15C 5679 6.209 6.979 8.875 -0.5195 0.4194 1.0302 108DOPC C11 5680 6.161 7.158 9.053 -0.5150 0.1047 -0.4817 108DOPC H11A 5681 6.117 7.214 9.138 0.9136 1.2171 -0.4379 108DOPC H11B 5682 6.248 7.218 9.019 -0.4607 1.3433 1.7046 108DOPC P 5683 5.964 7.194 8.884 0.3248 0.2813 -0.0754 108DOPC O13 5684 5.891 7.254 9.000 0.2031 0.0335 -0.4311 108DOPC O14 5685 5.880 7.113 8.790 0.5618 0.4227 0.2044 108DOPC O12 5686 6.078 7.113 8.946 0.1181 0.4792 0.0034 108DOPC O11 5687 6.051 7.309 8.809 0.4225 0.6919 -0.4031 108DOPC C1 5688 6.114 7.283 8.683 -0.4830 -0.0578 -0.0998 108DOPC HA 5689 6.045 7.258 8.600 0.5109 0.2370 -1.0348 108DOPC HB 5690 6.197 7.209 8.692 -0.4651 0.1948 2.4627 108DOPC C2 5691 6.174 7.418 8.626 -1.0609 0.0683 0.2368 108DOPC HS 5692 6.243 7.450 8.707 -0.9314 -1.7665 0.8848 108DOPC O21 5693 6.064 7.512 8.606 -0.4206 -0.1387 -0.1783 108DOPC C21 5694 6.091 7.638 8.626 -0.4762 -0.2952 -0.3221 108DOPC O22 5695 6.204 7.684 8.654 0.5213 0.1797 0.4396 108DOPC C22 5696 5.976 7.738 8.621 0.3295 -0.3558 0.1602 108DOPC H2R 5697 5.981 7.814 8.702 0.8786 -1.6606 1.4044 108DOPC H2S 5698 5.882 7.678 8.617 1.0175 -1.4226 -2.9745 108DOPC C3 5699 6.255 7.384 8.491 -0.1184 -1.4515 -0.6494 108DOPC HX 5700 6.353 7.344 8.526 0.2622 0.4614 0.6377 108DOPC HY 5701 6.271 7.483 8.445 -0.0278 -1.4207 -0.5534 108DOPC O31 5702 6.177 7.305 8.401 0.1241 -1.1293 0.1696 108DOPC C31 5703 6.201 7.172 8.382 0.2347 -0.6433 0.1688 108DOPC O32 5704 6.279 7.106 8.452 -0.0502 0.1853 -0.0845 108DOPC C32 5705 6.123 7.114 8.261 0.2705 -0.3573 0.7623 108DOPC H2X 5706 6.077 7.195 8.201 1.0803 -1.2494 -1.1602 108DOPC H2Y 5707 6.187 7.058 8.189 -1.7465 -0.0995 -1.3352 108DOPC C23 5708 5.973 7.813 8.482 0.2123 -0.2120 0.5124 108DOPC H3R 5709 6.041 7.901 8.480 0.4472 -0.3471 -2.6993 108DOPC H3S 5710 5.864 7.834 8.479 0.0927 -0.9045 -1.7812 108DOPC C24 5711 5.997 7.739 8.348 0.1286 0.4043 0.2790 108DOPC H4R 5712 5.933 7.648 8.345 0.7193 0.0026 -1.6669 108DOPC H4S 5713 6.097 7.695 8.329 0.0865 0.7471 -0.8073 108DOPC C25 5714 5.950 7.827 8.241 0.2997 0.1805 0.4570 108DOPC H5R 5715 6.003 7.925 8.236 -0.0968 0.4609 1.4785 108DOPC H5S 5716 5.846 7.860 8.260 0.0489 -0.5527 0.3841 108DOPC C26 5717 5.967 7.763 8.100 -0.6508 0.9216 -0.3016 108DOPC H6R 5718 5.925 7.660 8.109 -1.3012 1.2791 1.0637 108DOPC H6S 5719 6.076 7.759 8.076 -0.5164 -1.9609 0.3753 108DOPC C27 5720 5.890 7.835 7.990 0.7578 -0.4813 1.1843 108DOPC H7R 5721 5.954 7.921 7.959 0.6797 -0.4191 1.1975 108DOPC H7S 5722 5.800 7.888 8.028 0.8869 1.8294 -1.3801 108DOPC C28 5723 5.862 7.752 7.861 -0.1664 -0.4365 -0.2207 108DOPC H8R 5724 5.959 7.705 7.835 1.4695 3.1477 -1.2834 108DOPC H8S 5725 5.838 7.820 7.777 1.9006 0.2801 -0.2906 108DOPC C29 5726 5.746 7.665 7.895 -0.2248 -0.8758 -0.3333 108DOPC H9R 5727 5.743 7.638 8.001 0.6191 -1.5015 -0.4508 108DOPC C210 5728 5.653 7.618 7.814 -0.8407 0.6877 1.1276 108DOPC H10R 5729 5.574 7.548 7.845 -1.0155 0.1026 -0.5304 108DOPC C211 5730 5.660 7.652 7.665 0.0014 -0.4138 -0.6083 108DOPC H11R 5731 5.764 7.668 7.631 1.4160 0.8565 3.7476 108DOPC H11S 5732 5.588 7.735 7.647 -1.2929 -1.5271 -0.7515 108DOPC C212 5733 5.623 7.528 7.574 -0.7627 -0.6735 0.0444 108DOPC H12R 5734 5.513 7.515 7.578 -0.5729 -2.3388 0.6446 108DOPC H12S 5735 5.665 7.434 7.615 -0.3433 -0.1625 0.8212 108DOPC C213 5736 5.684 7.559 7.432 -0.1866 0.8811 -0.2244 108DOPC H13R 5737 5.633 7.478 7.374 2.3843 -1.0615 0.0125 108DOPC H13S 5738 5.793 7.538 7.437 -0.1976 1.0801 0.9703 108DOPC C214 5739 5.645 7.686 7.363 -1.0154 -0.0874 -0.0131 108DOPC H14R 5740 5.661 7.669 7.254 0.8151 -2.8563 0.5854 108DOPC H14S 5741 5.706 7.770 7.403 -1.7795 -0.6544 2.4531 108DOPC C215 5742 5.501 7.726 7.380 -0.5382 -0.6222 0.4984 108DOPC H15R 5743 5.503 7.765 7.484 -2.2698 -4.1876 2.0677 108DOPC H15S 5744 5.450 7.627 7.373 1.6231 -1.6881 -1.7536 108DOPC C216 5745 5.444 7.834 7.289 0.1662 0.7670 0.1319 108DOPC H16R 5746 5.528 7.897 7.252 1.0788 -0.5728 -0.1679 108DOPC H16S 5747 5.366 7.894 7.339 0.3105 0.0594 1.2305 108DOPC C217 5748 5.365 7.778 7.163 -0.0930 0.0727 0.5933 108DOPC H17R 5749 5.315 7.871 7.131 0.7153 0.3183 -0.0018 108DOPC H17S 5750 5.282 7.718 7.206 -2.9574 3.1188 -0.2693 108DOPC C218 5751 5.441 7.691 7.067 0.8686 -0.1530 -0.2730 108DOPC H18R 5752 5.481 7.604 7.123 1.0829 0.4961 0.6050 108DOPC H18S 5753 5.529 7.746 7.028 0.6217 -0.2371 -0.9767 108DOPC H18T 5754 5.370 7.659 6.987 2.3044 -2.0100 -0.8791 108DOPC C33 5755 6.020 7.022 8.311 0.5969 -0.5301 -0.1703 108DOPC H3X 5756 5.952 7.073 8.383 0.8146 -1.1563 0.4853 108DOPC H3Y 5757 6.063 6.937 8.367 -1.0015 -0.0516 1.9217 108DOPC C34 5758 5.937 6.958 8.197 0.8244 0.4410 -0.6133 108DOPC H4X 5759 5.920 7.037 8.121 1.0602 1.5249 0.4330 108DOPC H4Y 5760 5.839 6.929 8.240 1.4353 0.0376 0.5470 108DOPC C35 5761 6.007 6.833 8.141 -0.2610 -0.2562 -0.0633 108DOPC H5X 5762 6.026 6.762 8.224 -1.6976 -1.2439 -0.5374 108DOPC H5Y 5763 6.107 6.865 8.102 -0.4627 0.5942 0.1068 108DOPC C36 5764 5.905 6.750 8.050 0.2305 0.6383 0.3064 108DOPC H6X 5765 5.943 6.651 8.016 -0.6539 0.3241 0.2111 108DOPC H6Y 5766 5.821 6.736 8.121 1.8375 1.1545 2.4269 108DOPC C37 5767 5.859 6.831 7.926 0.1059 -0.9800 0.4114 108DOPC H7X 5768 5.751 6.841 7.901 0.4492 -1.6517 -1.4790 108DOPC H7Y 5769 5.900 6.934 7.932 -2.7379 0.2528 0.0974 108DOPC C38 5770 5.913 6.770 7.800 0.0021 0.2740 -0.2473 108DOPC H8X 5771 5.860 6.816 7.714 -0.2773 -1.2943 -0.9480 108DOPC H8Y 5772 5.896 6.660 7.795 -2.0985 0.5793 -0.5265 108DOPC C39 5773 6.063 6.773 7.784 -0.1338 0.1075 0.1315 108DOPC H9X 5774 6.117 6.680 7.804 -0.3901 0.1823 1.2426 108DOPC C310 5775 6.131 6.878 7.744 0.4851 -0.2428 -0.3881 108DOPC H10X 5776 6.240 6.871 7.753 0.3480 -1.1143 0.7558 108DOPC C311 5777 6.078 7.019 7.716 -0.9219 -0.0887 -0.1093 108DOPC H11X 5778 5.973 7.020 7.754 -1.0488 0.2797 -0.4522 108DOPC H11Y 5779 6.073 7.046 7.608 2.5566 -0.0168 -0.3635 108DOPC C312 5780 6.169 7.126 7.786 0.2920 0.0046 0.4199 108DOPC H12X 5781 6.273 7.130 7.746 1.4639 -1.5570 3.0531 108DOPC H12Y 5782 6.169 7.105 7.895 0.6133 -0.8798 0.2549 108DOPC C313 5783 6.114 7.265 7.757 -0.2311 -0.3255 -0.4117 108DOPC H13X 5784 6.014 7.277 7.803 -0.4015 -1.0052 -0.6071 108DOPC H13Y 5785 6.174 7.340 7.814 -1.3035 0.8261 -0.7669 108DOPC C314 5786 6.113 7.311 7.610 0.6202 0.0295 -0.0861 108DOPC H14X 5787 6.205 7.271 7.563 -0.2656 -3.2648 0.6380 108DOPC H14Y 5788 6.025 7.266 7.558 -1.5116 1.3062 2.2022 108DOPC C315 5789 6.101 7.459 7.612 -0.3394 -0.2128 -0.2122 108DOPC H15X 5790 6.188 7.503 7.666 -1.3348 1.5533 0.0169 108DOPC H15Y 5791 6.019 7.502 7.673 1.4833 0.6588 1.7496 108DOPC C316 5792 6.081 7.521 7.476 0.0144 -0.6070 0.1806 108DOPC H16X 5793 6.019 7.471 7.398 -0.7388 0.9310 -0.2584 108DOPC H16Y 5794 6.027 7.617 7.494 1.3696 0.7641 -2.4981 108DOPC C317 5795 6.218 7.547 7.405 0.1064 0.3567 -0.0201 108DOPC H17X 5796 6.274 7.629 7.454 -1.7131 2.6278 -1.4914 108DOPC H17Y 5797 6.272 7.453 7.426 1.5624 1.3395 0.7703 108DOPC C318 5798 6.218 7.575 7.262 0.8341 0.5997 0.3599 108DOPC H18X 5799 6.216 7.681 7.229 -1.7895 -0.2414 -2.7612 108DOPC H18Y 5800 6.306 7.530 7.211 -1.0472 -0.2299 -2.3753 108DOPC H18Z 5801 6.135 7.526 7.206 -1.1850 3.7373 0.3972 109DOPC N 5802 3.329 3.331 9.278 0.4494 -0.8248 -0.3424 109DOPC C12 5803 3.380 3.204 9.202 0.6247 -0.1418 0.8492 109DOPC H12A 5804 3.304 3.128 9.208 -0.3547 0.7829 0.4785 109DOPC H12B 5805 3.458 3.174 9.269 -1.0116 -2.8082 1.7091 109DOPC C13 5806 3.420 3.452 9.267 0.2980 0.6281 -0.1389 109DOPC H13A 5807 3.452 3.474 9.166 4.3098 0.7947 0.9811 109DOPC H13B 5808 3.380 3.537 9.320 0.8179 1.0719 -0.4432 109DOPC H13C 5809 3.514 3.439 9.319 -0.1961 0.9853 0.8528 109DOPC C14 5810 3.300 3.294 9.421 -0.1595 -0.3342 -0.1024 109DOPC H14A 5811 3.209 3.237 9.434 -0.8164 0.2918 -1.6901 109DOPC H14B 5812 3.387 3.241 9.455 1.5785 1.2365 -1.8493 109DOPC H14C 5813 3.276 3.389 9.467 1.4788 1.3628 -2.5333 109DOPC C15 5814 3.198 3.377 9.232 -0.2653 -0.4719 -0.1853 109DOPC H15A 5815 3.110 3.319 9.254 -0.6761 0.6331 1.2498 109DOPC H15B 5816 3.202 3.383 9.124 -0.1439 -0.3704 -0.1760 109DOPC H15C 5817 3.184 3.480 9.263 -0.1948 -0.6966 0.5958 109DOPC C11 5818 3.444 3.215 9.052 0.6686 0.3796 -0.1918 109DOPC H11A 5819 3.440 3.112 9.010 -1.1721 -0.3547 1.6287 109DOPC H11B 5820 3.380 3.283 8.992 -1.4595 0.6783 2.2581 109DOPC P 5821 3.640 3.357 8.961 0.0061 -0.0382 -0.1064 109DOPC O13 5822 3.787 3.348 8.957 -0.0197 0.9877 0.8682 109DOPC O14 5823 3.586 3.494 8.987 -0.2227 -0.3193 0.0488 109DOPC O12 5824 3.581 3.258 9.072 0.2349 -0.0998 0.3903 109DOPC O11 5825 3.591 3.303 8.820 0.3558 -0.2742 -0.1858 109DOPC C1 5826 3.625 3.175 8.768 -0.2826 -0.3743 -0.2321 109DOPC HA 5827 3.589 3.093 8.834 -1.6193 -0.2920 -0.8254 109DOPC HB 5828 3.735 3.160 8.756 -0.5121 -3.1555 0.5089 109DOPC C2 5829 3.565 3.151 8.631 -0.6964 0.1690 -0.8151 109DOPC HS 5830 3.618 3.065 8.584 -1.1728 -0.4590 -0.2303 109DOPC O21 5831 3.570 3.274 8.552 -0.2295 0.1747 0.2426 109DOPC C21 5832 3.654 3.271 8.449 0.3980 -0.6095 -0.0255 109DOPC O22 5833 3.729 3.183 8.410 0.7639 -0.1409 0.4233 109DOPC C22 5834 3.641 3.406 8.388 -0.3721 0.3519 0.3385 109DOPC H2R 5835 3.684 3.484 8.455 -0.0528 0.3456 0.1373 109DOPC H2S 5836 3.532 3.430 8.392 0.2241 3.4887 0.3317 109DOPC C3 5837 3.415 3.103 8.638 -0.2923 0.0123 -0.4727 109DOPC HX 5838 3.346 3.187 8.661 -0.4976 0.2373 -1.8460 109DOPC HY 5839 3.402 3.033 8.724 -0.7924 0.3053 -0.3048 109DOPC O31 5840 3.376 3.022 8.529 0.1508 0.1690 -0.0453 109DOPC C31 5841 3.332 3.088 8.430 -0.3987 0.0835 0.5682 109DOPC O32 5842 3.309 3.209 8.434 -0.0522 -0.1171 -0.2461 109DOPC C32 5843 3.334 3.010 8.294 0.3194 0.0126 -0.1140 109DOPC H2X 5844 3.274 2.917 8.301 -0.4856 0.3141 -2.3655 109DOPC H2Y 5845 3.281 3.072 8.219 0.6973 1.2087 0.5756 109DOPC C23 5846 3.693 3.417 8.239 -0.5198 -0.4466 -0.1395 109DOPC H3R 5847 3.795 3.372 8.236 -0.5862 -0.6882 0.8925 109DOPC H3S 5848 3.699 3.521 8.202 -1.1891 -0.6132 -0.7389 109DOPC C24 5849 3.603 3.339 8.140 0.0274 -0.4616 0.5483 109DOPC H4R 5850 3.592 3.229 8.153 1.4901 -0.5884 0.8581 109DOPC H4S 5851 3.644 3.354 8.038 -1.4708 1.8863 0.2143 109DOPC C25 5852 3.455 3.394 8.142 -0.3439 0.0009 -0.5461 109DOPC H5R 5853 3.457 3.504 8.129 -0.2478 -0.0453 -0.9454 109DOPC H5S 5854 3.409 3.373 8.241 3.2878 -1.2861 1.0465 109DOPC C26 5855 3.364 3.360 8.027 -0.4422 0.2713 0.6147 109DOPC H6R 5856 3.337 3.252 8.021 -2.4053 0.8102 -1.4286 109DOPC H6S 5857 3.403 3.388 7.927 0.5540 -0.4210 0.7841 109DOPC C27 5858 3.237 3.441 8.040 -0.4081 0.3266 -0.2460 109DOPC H7R 5859 3.259 3.550 8.036 -2.2757 0.8874 2.2173 109DOPC H7S 5860 3.192 3.424 8.140 2.4713 0.7690 1.2209 109DOPC C28 5861 3.135 3.389 7.935 -0.4754 0.4555 -0.5766 109DOPC H8R 5862 3.037 3.420 7.977 0.2878 1.6105 0.4203 109DOPC H8S 5863 3.140 3.278 7.933 1.7434 0.5141 -0.3931 109DOPC C29 5864 3.165 3.457 7.805 -0.5632 0.4667 -0.2736 109DOPC H9R 5865 3.167 3.567 7.805 2.4960 0.5179 -0.0214 109DOPC C210 5866 3.191 3.401 7.687 -0.4995 0.5200 0.5200 109DOPC H10R 5867 3.210 3.464 7.599 0.8676 1.0831 1.1895 109DOPC C211 5868 3.218 3.258 7.665 0.0276 0.0915 -0.2453 109DOPC H11R 5869 3.124 3.200 7.652 -0.3547 -0.2819 3.2205 109DOPC H11S 5870 3.256 3.220 7.762 -0.2224 -1.8904 -0.8772 109DOPC C212 5871 3.318 3.220 7.551 0.3947 0.6680 -0.4141 109DOPC H12R 5872 3.357 3.116 7.557 0.0011 0.4889 -0.9235 109DOPC H12S 5873 3.405 3.288 7.564 0.0415 0.8109 1.5189 109DOPC C213 5874 3.260 3.233 7.408 0.5128 -0.0450 -0.2745 109DOPC H13R 5875 3.208 3.330 7.398 0.3702 -0.1191 -0.2644 109DOPC H13S 5876 3.179 3.159 7.391 0.3547 -0.0163 0.3088 109DOPC C214 5877 3.364 3.227 7.299 0.2981 0.0334 -0.0366 109DOPC H14R 5878 3.305 3.222 7.206 0.1953 -1.5751 0.0917 109DOPC H14S 5879 3.425 3.135 7.315 1.4088 0.6357 -0.6588 109DOPC C215 5880 3.454 3.350 7.292 0.7039 -0.2346 0.4161 109DOPC H15R 5881 3.530 3.323 7.216 -1.4452 -1.3231 -1.4767 109DOPC H15S 5882 3.503 3.377 7.388 -1.4313 2.1190 0.9357 109DOPC C216 5883 3.383 3.475 7.230 0.2636 -0.0063 -0.6636 109DOPC H16R 5884 3.311 3.520 7.302 0.9004 0.1145 -0.1002 109DOPC H16S 5885 3.332 3.441 7.137 -2.8996 -1.6421 1.4578 109DOPC C217 5886 3.485 3.585 7.196 -0.1351 -0.2002 -0.7315 109DOPC H17R 5887 3.566 3.538 7.138 -0.4103 -1.1627 -0.3539 109DOPC H17S 5888 3.525 3.621 7.293 1.5576 1.6571 -2.0521 109DOPC C218 5889 3.428 3.709 7.125 -0.1055 0.0240 0.1431 109DOPC H18R 5890 3.327 3.732 7.164 -0.2614 -1.8984 0.9644 109DOPC H18S 5891 3.408 3.675 7.021 -1.8308 -1.3908 0.8844 109DOPC H18T 5892 3.501 3.793 7.122 -0.1875 0.0968 0.1546 109DOPC C33 5893 3.479 2.976 8.267 0.1421 -0.0486 0.4669 109DOPC H3X 5894 3.505 2.895 8.338 1.2096 -1.2654 -1.2414 109DOPC H3Y 5895 3.551 3.055 8.300 -0.8309 0.2330 2.0255 109DOPC C34 5896 3.501 2.920 8.117 -0.3495 0.3003 -0.5799 109DOPC H4X 5897 3.454 2.995 8.049 0.2531 -1.1169 -2.6601 109DOPC H4Y 5898 3.443 2.825 8.117 -1.5913 0.9901 1.1623 109DOPC C35 5899 3.649 2.903 8.063 0.1993 -0.7107 -0.4483 109DOPC H5X 5900 3.694 2.819 8.122 -2.0902 -1.0490 0.9594 109DOPC H5Y 5901 3.705 2.996 8.084 -1.2035 -0.2503 1.6069 109DOPC C36 5902 3.650 2.864 7.913 0.0874 0.4941 -0.0877 109DOPC H6X 5903 3.587 2.937 7.857 -0.7935 -0.1952 -0.0131 109DOPC H6Y 5904 3.754 2.870 7.875 0.0144 1.9985 -0.1307 109DOPC C37 5905 3.602 2.722 7.882 -0.0278 -0.2701 0.2142 109DOPC H7X 5906 3.656 2.649 7.947 2.1586 1.0090 -0.0707 109DOPC H7Y 5907 3.495 2.707 7.908 -0.1774 1.2795 0.6001 109DOPC C38 5908 3.623 2.686 7.733 0.4582 0.4180 0.5026 109DOPC H8X 5909 3.558 2.753 7.673 -1.1471 0.1809 1.9145 109DOPC H8Y 5910 3.563 2.592 7.738 -1.9313 1.8280 -0.2285 109DOPC C39 5911 3.762 2.662 7.690 0.2145 -0.0652 0.1571 109DOPC H9X 5912 3.819 2.756 7.691 0.7311 -0.3638 -0.5380 109DOPC C310 5913 3.812 2.551 7.636 -0.4068 -0.1086 0.0060 109DOPC H10X 5914 3.917 2.547 7.603 -0.4926 -0.1337 -0.2684 109DOPC C311 5915 3.741 2.419 7.613 0.0732 -0.0814 -0.2749 109DOPC H11X 5916 3.635 2.420 7.646 0.1867 0.9934 0.0800 109DOPC H11Y 5917 3.803 2.342 7.665 0.2641 1.3704 1.7497 109DOPC C312 5918 3.738 2.391 7.459 -0.6848 -0.3405 -0.1913 109DOPC H12X 5919 3.843 2.405 7.425 -0.7782 0.3414 -0.2189 109DOPC H12Y 5920 3.664 2.456 7.407 0.5551 0.7698 -0.6232 109DOPC C313 5921 3.692 2.248 7.419 0.2666 0.0125 0.5323 109DOPC H13X 5922 3.751 2.164 7.461 -1.5896 -0.6836 1.8496 109DOPC H13Y 5923 3.594 2.216 7.459 -1.6882 1.6762 -2.5381 109DOPC C314 5924 3.707 2.219 7.269 -0.2895 0.3202 -0.7033 109DOPC H14X 5925 3.616 2.253 7.215 0.3495 4.1093 0.2898 109DOPC H14Y 5926 3.784 2.290 7.233 -1.3604 0.5631 -2.6455 109DOPC C315 5927 3.737 2.078 7.221 0.5572 0.0441 -0.0444 109DOPC H15X 5928 3.831 2.036 7.261 0.4682 0.1493 0.2762 109DOPC H15Y 5929 3.741 2.080 7.110 1.8362 -0.0706 -0.0119 109DOPC C316 5930 3.623 1.972 7.240 -0.0814 -1.3681 0.3495 109DOPC H16X 5931 3.581 1.982 7.342 -1.1866 2.4391 -0.3163 109DOPC H16Y 5932 3.536 2.000 7.176 1.2599 -0.0684 -0.9833 109DOPC C317 5933 3.664 1.837 7.189 -0.2421 -0.8233 -0.2196 109DOPC H17X 5934 3.565 1.788 7.190 -0.5382 -0.2415 0.5734 109DOPC H17Y 5935 3.714 1.846 7.090 0.3977 1.2597 0.2472 109DOPC C318 5936 3.746 1.760 7.285 -0.2729 0.7388 -0.6284 109DOPC H18X 5937 3.730 1.651 7.277 2.4336 0.2974 -0.8506 109DOPC H18Y 5938 3.854 1.783 7.275 -0.4208 0.7241 -2.6578 109DOPC H18Z 5939 3.725 1.780 7.392 1.3113 1.4232 -0.4077 110DOPC N 5940 8.080 4.002 8.824 -0.2079 -0.0998 0.3023 110DOPC C12 5941 7.945 4.066 8.807 0.3044 -0.3089 -0.2738 110DOPC H12A 5942 7.872 4.002 8.760 0.4699 -0.1297 -0.7728 110DOPC H12B 5943 7.960 4.148 8.738 0.6084 0.5431 0.7736 110DOPC C13 5944 8.148 3.960 8.697 -0.4749 0.7222 0.5585 110DOPC H13A 5945 8.092 3.885 8.643 2.0935 0.2495 -1.6857 110DOPC H13B 5946 8.177 4.039 8.629 -0.0919 -0.3988 -0.6334 110DOPC H13C 5947 8.242 3.911 8.717 -0.7872 -0.6838 -1.1161 110DOPC C14 5948 8.067 3.878 8.912 0.0871 0.2187 0.9531 110DOPC H14A 5949 8.164 3.831 8.915 0.5758 1.2110 1.4821 110DOPC H14B 5950 8.043 3.889 9.017 -0.6285 1.5323 0.6851 110DOPC H14C 5951 7.992 3.813 8.870 0.7609 0.4965 -0.7796 110DOPC C15 5952 8.177 4.098 8.893 -0.6209 -0.1722 1.2763 110DOPC H15A 5953 8.149 4.119 8.995 -3.7812 -0.5782 0.5897 110DOPC H15B 5954 8.168 4.182 8.826 -1.1629 -2.5606 -1.9243 110DOPC H15C 5955 8.276 4.056 8.879 -1.2170 -1.3502 0.3835 110DOPC C11 5956 7.882 4.131 8.927 0.6457 1.2955 0.7406 110DOPC H11A 5957 7.776 4.138 8.895 0.5209 0.5011 0.9510 110DOPC H11B 5958 7.880 4.054 9.007 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110DOPC H7Y 6045 7.292 4.926 7.879 0.1928 0.6403 -0.2924 110DOPC C38 6046 7.297 4.754 7.741 0.2901 0.3510 -0.0037 110DOPC H8X 6047 7.333 4.650 7.755 -0.4560 -0.2128 -1.9367 110DOPC H8Y 6048 7.374 4.796 7.672 -0.5033 2.7870 0.4848 110DOPC C39 6049 7.161 4.768 7.669 -0.1770 -0.0499 0.1408 110DOPC H9X 6050 7.093 4.689 7.705 -1.1238 1.6461 2.2971 110DOPC C310 6051 7.134 4.848 7.563 -0.1075 0.2268 0.6924 110DOPC H10X 6052 7.038 4.843 7.510 0.5967 -1.2914 -0.5549 110DOPC C311 6053 7.230 4.948 7.501 0.8285 -0.3129 0.1239 110DOPC H11X 6054 7.322 4.966 7.562 -0.0911 0.4983 1.3100 110DOPC H11Y 6055 7.176 5.044 7.502 -0.1279 -0.8406 0.1094 110DOPC C312 6056 7.256 4.913 7.353 -0.2777 -0.1635 -0.4430 110DOPC H12X 6057 7.312 4.818 7.356 -0.5088 -0.3027 -0.5000 110DOPC H12Y 6058 7.326 4.989 7.313 -0.9215 -0.3235 -1.9190 110DOPC C313 6059 7.129 4.914 7.258 -0.2525 -0.4681 0.0298 110DOPC H13X 6060 7.057 4.833 7.281 0.4126 -0.8239 0.9433 110DOPC H13Y 6061 7.092 5.017 7.276 1.1820 -0.2193 1.8383 110DOPC 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7.626 0.1089 0.4216 -0.6119 121DOPC H12R 7528 4.871 1.291 7.668 -0.5451 -1.8841 -1.8534 121DOPC H12S 7529 4.991 1.186 7.586 -1.1374 0.7890 -2.2202 121DOPC C213 7530 4.985 1.371 7.500 -0.2896 -0.4170 0.2821 121DOPC H13R 7531 5.074 1.333 7.445 -0.6772 -2.3016 0.9097 121DOPC H13S 7532 4.996 1.477 7.533 0.5241 -0.3744 -0.0792 121DOPC C214 7533 4.862 1.366 7.404 -0.5992 0.3736 -0.1223 121DOPC H14R 7534 4.880 1.412 7.305 -1.8984 0.4112 -0.3604 121DOPC H14S 7535 4.780 1.421 7.456 -0.8870 -0.5674 0.4512 121DOPC C215 7536 4.813 1.228 7.379 -0.3647 1.0065 0.2199 121DOPC H15R 7537 4.790 1.173 7.473 -1.3710 2.1766 0.6885 121DOPC H15S 7538 4.891 1.164 7.333 1.1817 4.3321 -2.1901 121DOPC C216 7539 4.684 1.236 7.300 0.5313 -0.0192 0.6257 121DOPC H16R 7540 4.695 1.280 7.198 1.1147 -1.9251 -0.1667 121DOPC H16S 7541 4.610 1.290 7.363 -0.3510 -0.9101 0.3722 121DOPC C217 7542 4.626 1.092 7.271 -0.1500 -0.2429 -0.1961 121DOPC H17R 7543 4.592 1.048 7.367 -0.3755 -0.1476 -0.2321 121DOPC H17S 7544 4.708 1.028 7.232 2.0982 1.1474 1.9585 121DOPC C218 7545 4.506 1.089 7.175 0.2618 0.4919 -0.6371 121DOPC H18R 7546 4.409 1.094 7.229 1.2039 -1.5764 1.4723 121DOPC H18S 7547 4.505 0.990 7.125 -0.2954 -0.1804 0.6549 121DOPC H18T 7548 4.510 1.165 7.095 1.5739 -0.1353 -1.1913 121DOPC C33 7549 4.877 2.169 7.783 0.7634 -0.4578 -0.6540 121DOPC H3X 7550 4.801 2.242 7.820 -0.5285 -2.1177 0.0954 121DOPC H3Y 7551 4.834 2.071 7.754 -0.1854 -0.2189 -0.0963 121DOPC C34 7552 4.937 2.224 7.647 0.1224 -0.0170 0.1641 121DOPC H4X 7553 5.028 2.164 7.625 1.3866 2.0815 -0.5745 121DOPC H4Y 7554 4.956 2.332 7.664 -1.4980 0.1471 1.1507 121DOPC C35 7555 4.836 2.203 7.535 -0.9707 0.2830 0.5426 121DOPC H5X 7556 4.742 2.255 7.565 0.0167 1.7777 1.1707 121DOPC H5Y 7557 4.817 2.094 7.535 -0.2060 0.1439 0.7171 121DOPC C36 7558 4.867 2.244 7.392 -0.2412 -0.3766 -0.2287 121DOPC H6X 7559 4.849 2.353 7.380 1.3722 -0.0463 0.0912 121DOPC H6Y 7560 4.973 2.221 7.369 -0.8631 -1.5724 -2.1699 121DOPC C37 7561 4.774 2.176 7.284 -0.1331 0.3783 -0.4786 121DOPC H7X 7562 4.779 2.066 7.293 0.0221 0.5206 1.6213 121DOPC H7Y 7563 4.674 2.219 7.305 0.4256 1.4613 0.0488 121DOPC C38 7564 4.823 2.196 7.137 0.1547 -0.1990 0.1359 121DOPC H8X 7565 4.813 2.304 7.116 -0.0073 -0.3571 -0.6378 121DOPC H8Y 7566 4.746 2.143 7.077 -0.9546 1.4506 0.0558 121DOPC C39 7567 4.961 2.143 7.114 0.6102 -0.2220 0.6667 121DOPC H9X 7568 5.028 2.196 7.184 1.5795 -2.5444 1.5923 121DOPC C310 7569 4.999 2.041 7.039 -0.1148 -0.0334 -0.3200 121DOPC H10X 7570 5.108 2.037 7.019 0.4296 1.2985 2.1013 121DOPC C311 7571 4.915 1.960 6.942 -0.6553 0.3162 -0.7346 121DOPC H11X 7572 4.807 1.951 6.969 0.0188 0.3086 2.3370 121DOPC H11Y 7573 4.956 1.857 6.953 -0.1801 0.4412 -1.3108 121DOPC C312 7574 4.912 1.995 6.792 -0.1005 0.2810 0.1880 121DOPC H12X 7575 4.846 1.926 6.736 -0.7543 0.4342 0.7552 121DOPC H12Y 7576 5.012 1.973 6.750 -0.1930 -0.5186 0.3652 121DOPC C313 7577 4.884 2.141 6.769 0.3351 0.1719 -0.2519 121DOPC H13X 7578 4.790 2.151 6.827 -1.1485 -2.8434 -1.8532 121DOPC H13Y 7579 4.965 2.201 6.814 0.3960 -0.7796 0.9683 121DOPC C314 7580 4.844 2.180 6.622 0.1262 -0.0265 -0.3698 121DOPC H14X 7581 4.735 2.165 6.607 -0.3716 1.2630 1.5091 121DOPC H14Y 7582 4.852 2.290 6.634 0.8248 -0.0685 -0.4174 121DOPC C315 7583 4.928 2.139 6.508 0.0277 -0.0517 -0.2599 121DOPC H15X 7584 4.874 2.193 6.427 -0.0053 0.8642 0.3526 121DOPC H15Y 7585 4.918 2.031 6.488 -0.8156 -0.3393 1.5893 121DOPC C316 7586 5.072 2.197 6.510 0.5271 0.0214 0.8551 121DOPC H16X 7587 5.061 2.303 6.540 0.8657 -0.0283 1.1665 121DOPC H16Y 7588 5.140 2.145 6.581 -0.2671 0.0854 1.6747 121DOPC C317 7589 5.135 2.182 6.370 -0.0116 -0.4641 -0.5305 121DOPC H17X 7590 5.058 2.229 6.305 -0.4539 -0.5755 -0.0901 121DOPC H17Y 7591 5.230 2.239 6.382 -0.6050 1.0955 -2.6870 121DOPC C318 7592 5.183 2.042 6.327 -0.8669 -0.1638 -0.2363 121DOPC H18X 7593 5.281 2.022 6.375 -0.2560 2.2996 -0.2926 121DOPC H18Y 7594 5.104 1.973 6.364 -1.8267 1.6035 1.1774 121DOPC H18Z 7595 5.210 2.034 6.220 -0.0468 -0.2338 -0.0296 122DOPC N 7596 8.112 3.007 8.849 -0.1238 -0.3545 -0.7453 122DOPC C12 7597 8.008 2.897 8.848 -1.0282 0.0894 0.5655 122DOPC H12A 7598 8.016 2.841 8.940 -1.9673 0.5758 0.9618 122DOPC H12B 7599 8.032 2.825 8.772 2.3027 -1.1201 2.5781 122DOPC C13 7600 8.098 3.090 8.968 -0.7797 0.3913 -0.6370 122DOPC H13A 7601 8.003 3.141 8.962 -0.0749 1.6212 -2.0779 122DOPC H13B 7602 8.113 3.031 9.058 -1.8421 0.3393 -0.4870 122DOPC H13C 7603 8.176 3.164 8.977 0.9725 -1.0433 -2.9791 122DOPC C14 7604 8.096 3.090 8.731 -0.0877 -0.7172 0.5925 122DOPC H14A 7605 8.121 3.032 8.643 -1.4686 -0.5782 0.0776 122DOPC H14B 7606 7.993 3.115 8.710 -0.2135 -0.7698 1.1507 122DOPC H14C 7607 8.148 3.184 8.745 2.5011 -1.8338 -0.8348 122DOPC C15 7608 8.248 2.942 8.852 0.1246 -0.5767 0.4050 122DOPC H15A 7609 8.261 2.895 8.756 -1.0781 1.1703 -0.6739 122DOPC H15B 7610 8.259 2.874 8.935 2.5142 0.1357 0.7316 122DOPC H15C 7611 8.327 3.015 8.862 -0.3040 -0.1681 0.8402 122DOPC C11 7612 7.854 2.923 8.837 -0.9394 -0.6229 -0.1325 122DOPC 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122DOPC H5S 7648 7.557 2.827 8.008 0.5668 2.8300 -1.1108 122DOPC C26 7649 7.468 3.012 7.991 -0.5650 -1.0534 0.6622 122DOPC H6R 7650 7.503 3.004 7.886 0.5450 -0.8450 0.9999 122DOPC H6S 7651 7.532 3.080 8.051 -0.5094 -1.3290 0.9231 122DOPC C27 7652 7.321 3.067 8.007 0.1861 -0.5126 -0.5716 122DOPC H7R 7653 7.307 3.097 8.113 -1.4179 2.7399 -1.5682 122DOPC H7S 7654 7.249 2.985 7.986 -0.8451 0.0865 0.4809 122DOPC C28 7655 7.294 3.191 7.926 0.2190 0.4453 -0.2828 122DOPC H8R 7656 7.353 3.280 7.956 0.3368 0.5677 -0.8677 122DOPC H8S 7657 7.193 3.227 7.956 0.2910 0.7589 -0.4105 122DOPC C29 7658 7.288 3.187 7.776 -0.4911 -1.0286 0.0993 122DOPC H9R 7659 7.320 3.092 7.731 1.5531 -0.4653 0.2844 122DOPC C210 7660 7.204 3.255 7.698 0.7367 -0.5753 -0.0259 122DOPC H10R 7661 7.221 3.239 7.590 0.5862 -1.4710 0.0687 122DOPC C211 7662 7.114 3.377 7.734 0.1238 -0.0332 0.1579 122DOPC H11R 7663 7.113 3.400 7.842 -0.5063 0.0508 0.1389 122DOPC H11S 7664 7.011 3.365 7.693 0.1737 0.8077 -0.2308 122DOPC C212 7665 7.171 3.507 7.661 -0.1090 -0.8602 0.8074 122DOPC H12R 7666 7.268 3.541 7.703 0.2064 1.3496 -1.4549 122DOPC H12S 7667 7.091 3.581 7.683 -0.8093 -1.4127 0.1986 122DOPC C213 7668 7.190 3.500 7.502 -0.0817 0.1076 0.3646 122DOPC H13R 7669 7.289 3.456 7.479 0.1251 0.1784 1.0873 122DOPC H13S 7670 7.185 3.607 7.470 0.9002 0.4999 1.4476 122DOPC C214 7671 7.081 3.414 7.434 0.1064 0.4453 -0.4677 122DOPC H14R 7672 6.991 3.444 7.490 0.3404 0.8213 -0.2896 122DOPC H14S 7673 7.101 3.306 7.452 -0.8746 0.1236 -1.2173 122DOPC C215 7674 7.043 3.458 7.290 0.2072 0.7538 0.8710 122DOPC H15R 7675 7.131 3.444 7.224 -1.0671 -0.0621 -0.7108 122DOPC H15S 7676 7.034 3.568 7.284 -2.3252 0.5175 -1.8218 122DOPC C216 7677 6.929 3.383 7.217 0.2912 -0.5440 -0.3373 122DOPC H16R 7678 6.964 3.290 7.169 0.8239 -1.0205 0.9395 122DOPC H16S 7679 6.888 3.454 7.141 2.5713 0.9596 -0.2470 122DOPC C217 7680 6.811 3.331 7.301 0.5366 -0.4594 -0.3441 122DOPC H17R 7681 6.762 3.419 7.349 1.1034 0.5524 -1.5906 122DOPC H17S 7682 6.853 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0.3021 -0.2761 122DOPC H7X 7700 7.087 3.712 7.866 3.9575 -2.2936 0.4533 122DOPC H7Y 7701 7.095 3.882 7.945 -0.0766 0.4788 -0.9510 122DOPC C38 7702 7.209 3.859 7.759 0.6749 -0.0657 -0.1127 122DOPC H8X 7703 7.265 3.781 7.703 -1.2568 -1.5902 -0.0126 122DOPC H8Y 7704 7.280 3.942 7.783 0.9548 -0.2416 -0.3302 122DOPC C39 7705 7.107 3.924 7.672 -0.4028 0.3141 -0.6130 122DOPC H9X 7706 7.006 3.904 7.711 -0.2405 -2.0781 -1.2943 122DOPC C310 7707 7.140 3.981 7.556 -0.5911 0.5227 0.6423 122DOPC H10X 7708 7.052 4.008 7.495 -0.8769 1.4548 1.4478 122DOPC C311 7709 7.277 3.986 7.491 0.7812 -0.7106 0.1638 122DOPC H11X 7710 7.356 4.026 7.559 0.0578 -1.4265 1.4601 122DOPC H11Y 7711 7.268 4.059 7.407 -1.5561 0.0885 1.0322 122DOPC C312 7712 7.323 3.854 7.425 -0.5946 -0.0619 0.3202 122DOPC H12X 7713 7.234 3.800 7.387 1.1496 -1.1500 -2.5395 122DOPC H12Y 7714 7.355 3.769 7.489 0.4021 -0.3781 -0.5768 122DOPC C313 7715 7.420 3.866 7.313 -0.1429 -0.2021 -0.1411 122DOPC H13X 7716 7.363 3.903 7.225 -0.7754 -1.1840 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3.0423 0.4168 0.7778 123DOPC H5S 7786 7.884 4.898 8.249 -0.1682 -1.1743 -1.0525 123DOPC C26 7787 7.841 5.033 8.077 0.2813 0.1886 0.4758 123DOPC H6R 7788 7.927 5.076 8.022 -0.4564 1.5044 0.2921 123DOPC H6S 7789 7.764 5.113 8.072 -1.4258 -1.0355 3.6934 123DOPC C27 7790 7.794 4.909 7.996 -0.1379 -0.5816 -0.1983 123DOPC H7R 7791 7.685 4.906 8.016 -0.0138 0.7479 0.8404 123DOPC H7S 7792 7.850 4.821 8.036 -3.1229 -3.1686 -1.2888 123DOPC C28 7793 7.822 4.934 7.842 -0.0719 -0.0667 -0.1784 123DOPC H8R 7794 7.931 4.949 7.832 -0.2567 1.0729 -0.5702 123DOPC H8S 7795 7.776 5.031 7.814 0.8120 0.6911 0.8948 123DOPC C29 7796 7.774 4.822 7.755 0.5906 -0.2710 -0.6103 123DOPC H9R 7797 7.823 4.725 7.774 2.1244 0.2786 -1.5917 123DOPC C210 7798 7.708 4.827 7.641 -0.0229 -0.7033 0.6439 123DOPC H10R 7799 7.694 4.739 7.576 -1.6473 -1.4486 1.9418 123DOPC C211 7800 7.665 4.956 7.586 0.2108 -0.0333 0.0461 123DOPC H11R 7801 7.654 5.034 7.663 -2.3641 -0.4555 0.2019 123DOPC H11S 7802 7.559 4.943 7.556 -0.6087 1.7467 1.9958 123DOPC C212 7803 7.750 4.994 7.459 0.8596 0.4629 -0.6066 123DOPC H12R 7804 7.772 4.910 7.390 -0.1855 -0.6472 0.3590 123DOPC H12S 7805 7.844 5.039 7.497 0.0612 -0.8628 3.3673 123DOPC C213 7806 7.695 5.121 7.378 0.1985 -0.6226 0.2334 123DOPC H13R 7807 7.647 5.204 7.435 -0.2438 -0.5841 -0.1836 123DOPC H13S 7808 7.602 5.082 7.332 1.2375 -0.5933 -2.0460 123DOPC C214 7809 7.792 5.173 7.273 -0.1167 -0.0668 -0.1237 123DOPC H14R 7810 7.848 5.089 7.225 -1.8784 -1.0494 -0.5395 123DOPC H14S 7811 7.876 5.228 7.322 2.0151 -2.2654 -1.0826 123DOPC C215 7812 7.721 5.269 7.175 -0.3606 -0.1717 -0.5800 123DOPC H15R 7813 7.698 5.365 7.225 0.9592 1.2349 -2.5286 123DOPC H15S 7814 7.630 5.220 7.132 0.3160 -0.6173 -1.5307 123DOPC C216 7815 7.818 5.301 7.062 -0.3763 -0.3784 -0.4461 123DOPC H16R 7816 7.835 5.209 7.002 0.6024 -0.4605 -0.0640 123DOPC H16S 7817 7.913 5.338 7.106 0.2646 0.9194 -2.7930 123DOPC C217 7818 7.765 5.414 6.968 -0.3532 0.3781 0.3454 123DOPC H17R 7819 7.737 5.502 7.030 0.6563 1.6430 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7837 8.507 5.829 7.570 -0.1130 -0.0184 -0.6649 123DOPC H7X 7838 8.595 5.853 7.633 -0.0802 0.2944 -0.8280 123DOPC H7Y 7839 8.539 5.737 7.515 0.1249 0.3918 -1.2275 123DOPC C38 7840 8.491 5.953 7.478 -0.1693 0.3629 -0.5447 123DOPC H8X 7841 8.587 5.984 7.431 -0.4612 2.7575 0.2713 123DOPC H8Y 7842 8.470 6.030 7.555 -1.4114 -2.3309 2.0203 123DOPC C39 7843 8.381 5.931 7.383 -0.1598 0.4395 -0.1756 123DOPC H9X 7844 8.287 5.900 7.431 -0.5101 -0.6059 -1.4801 123DOPC C310 7845 8.386 5.932 7.249 0.6279 0.0270 -0.8899 123DOPC H10X 7846 8.287 5.910 7.206 0.9696 -1.4406 -0.9652 123DOPC C311 7847 8.506 5.963 7.161 0.3009 0.0215 -0.0239 123DOPC H11X 7848 8.534 5.859 7.132 1.0967 -0.5338 2.4764 123DOPC H11Y 7849 8.587 6.015 7.217 0.1862 1.0909 -0.8215 123DOPC C312 7850 8.473 6.051 7.037 0.1837 0.9389 0.0292 123DOPC H12X 7851 8.452 6.152 7.078 0.2076 0.7093 0.6247 123DOPC H12Y 7852 8.381 6.020 6.983 -0.6858 2.4112 0.5967 123DOPC C313 7853 8.589 6.047 6.937 0.1953 -0.3207 -0.6437 123DOPC H13X 7854 8.687 6.082 6.975 -0.4894 -0.1440 1.0812 123DOPC H13Y 7855 8.618 5.942 6.918 -1.7477 -0.8996 -0.5669 123DOPC C314 7856 8.550 6.120 6.816 0.1303 0.0264 -0.0448 123DOPC H14X 7857 8.475 6.056 6.764 -1.0768 -2.2109 3.9996 123DOPC H14Y 7858 8.506 6.217 6.848 0.4847 0.2992 -0.3728 123DOPC C315 7859 8.663 6.147 6.718 0.6510 -0.2986 0.2283 123DOPC H15X 7860 8.702 6.052 6.675 1.0316 0.1916 -0.5136 123DOPC H15Y 7861 8.745 6.199 6.773 -0.0058 0.2949 0.6665 123DOPC C316 7862 8.620 6.221 6.589 -0.5668 -0.5658 0.0597 123DOPC H16X 7863 8.516 6.201 6.557 -0.9339 2.7387 -1.2525 123DOPC H16Y 7864 8.629 6.329 6.613 -0.2726 -0.5208 -0.2460 123DOPC C317 7865 8.712 6.198 6.467 -0.0849 -0.4597 -0.4669 123DOPC H17X 7866 8.814 6.189 6.510 -1.4407 -0.9827 2.9211 123DOPC H17Y 7867 8.677 6.103 6.422 2.1671 -1.6520 0.1847 123DOPC C318 7868 8.704 6.316 6.369 0.6570 -0.4609 0.2040 123DOPC H18X 7869 8.709 6.419 6.410 -2.2218 -0.5197 0.8892 123DOPC H18Y 7870 8.786 6.310 6.294 0.4144 3.0763 -0.5157 123DOPC H18Z 7871 8.614 6.295 6.307 0.7429 -2.3662 0.6693 124DOPC N 7872 2.381 2.352 9.148 -0.6564 0.0370 0.2093 124DOPC C12 7873 2.344 2.450 9.031 -0.4606 0.1353 0.0568 124DOPC H12A 7874 2.353 2.554 9.059 3.9999 0.6012 -2.2232 124DOPC H12B 7875 2.241 2.442 8.999 -2.2512 0.9578 4.7654 124DOPC C13 7876 2.522 2.386 9.187 -0.6282 -0.2690 0.4842 124DOPC H13A 7877 2.567 2.318 9.257 3.0066 -0.9890 -2.2411 124DOPC H13B 7878 2.585 2.389 9.099 0.3724 2.2052 1.1922 124DOPC H13C 7879 2.530 2.489 9.219 -0.6448 -0.3375 0.7075 124DOPC C14 7880 2.364 2.206 9.103 -0.4966 -0.7515 0.7183 124DOPC H14A 7881 2.415 2.195 9.008 0.5937 -0.3708 1.2478 124DOPC H14B 7882 2.422 2.131 9.155 0.1822 -1.8917 -1.5502 124DOPC H14C 7883 2.263 2.169 9.093 -0.7630 0.4418 -1.6449 124DOPC C15 7884 2.287 2.365 9.261 0.1209 0.3172 0.3841 124DOPC H15A 7885 2.295 2.295 9.344 -2.5415 -4.1336 -2.6962 124DOPC H15B 7886 2.186 2.350 9.229 -0.0164 0.3207 0.8099 124DOPC H15C 7887 2.277 2.465 9.301 -0.7770 0.8959 -1.2250 124DOPC C11 7888 2.439 2.444 8.908 0.3668 0.1549 -0.1445 124DOPC H11A 7889 2.463 2.336 8.897 1.0296 0.2958 -0.1279 124DOPC H11B 7890 2.379 2.476 8.819 -2.8419 -2.1104 1.0026 124DOPC P 7891 2.564 2.669 8.903 0.2469 0.2122 -0.0112 124DOPC O13 7892 2.699 2.721 8.901 -0.1180 0.2397 -0.3304 124DOPC O14 7893 2.476 2.730 9.006 -0.5458 0.0717 -0.4847 124DOPC O12 7894 2.561 2.516 8.926 -0.2062 0.0591 -0.1988 124DOPC O11 7895 2.503 2.694 8.759 0.2302 -0.0771 -0.0676 124DOPC C1 7896 2.538 2.624 8.642 0.3098 -0.1834 0.3218 124DOPC HA 7897 2.445 2.591 8.590 1.6885 -1.5825 -1.3683 124DOPC HB 7898 2.589 2.529 8.667 -1.5071 -1.0237 1.0530 124DOPC C2 7899 2.627 2.710 8.546 0.7943 -0.6023 -0.0890 124DOPC HS 7900 2.720 2.745 8.597 0.6731 1.4149 -1.1494 124DOPC O21 7901 2.547 2.830 8.499 0.3693 0.3806 -0.9661 124DOPC C21 7902 2.613 2.941 8.500 -0.4798 0.6237 0.5762 124DOPC O22 7903 2.727 2.962 8.538 -0.1524 0.3327 -0.3897 124DOPC C22 7904 2.515 3.047 8.458 0.8086 0.1604 0.3836 124DOPC H2R 7905 2.421 3.018 8.511 0.5646 0.3836 0.0768 124DOPC H2S 7906 2.504 3.049 8.348 -0.4628 -1.6665 0.4226 124DOPC C3 7907 2.669 2.624 8.423 -0.1440 -1.2927 -0.0893 124DOPC HX 7908 2.590 2.559 8.379 1.7636 -3.4177 -0.5912 124DOPC HY 7909 2.734 2.539 8.455 -0.3397 -2.4394 -2.4848 124DOPC O31 7910 2.737 2.708 8.321 0.1269 -0.1124 -0.6378 124DOPC C31 7911 2.655 2.759 8.225 0.0406 0.0192 -0.2086 124DOPC O32 7912 2.539 2.730 8.201 -0.4214 -0.4138 0.2023 124DOPC C32 7913 2.736 2.873 8.165 0.4881 0.4539 0.5039 124DOPC H2X 7914 2.770 2.928 8.255 0.3118 -0.6863 1.2815 124DOPC H2Y 7915 2.818 2.821 8.110 -0.3247 -0.9707 0.5943 124DOPC C23 7916 2.545 3.189 8.510 -0.3354 1.0452 0.4241 124DOPC H3R 7917 2.564 3.181 8.619 1.5775 -1.3550 0.0229 124DOPC H3S 7918 2.451 3.244 8.492 0.1483 1.5607 -0.6376 124DOPC C24 7919 2.650 3.261 8.431 0.0338 0.2600 -0.0543 124DOPC H4R 7920 2.633 3.236 8.324 -1.7927 0.2889 0.2021 124DOPC H4S 7921 2.751 3.241 8.472 -1.5401 -0.8237 3.7098 124DOPC C25 7922 2.644 3.410 8.433 -0.1652 -0.7431 0.0558 124DOPC H5R 7923 2.632 3.456 8.534 -1.1126 1.7412 -1.0903 124DOPC H5S 7924 2.562 3.447 8.368 -0.2872 -0.6400 0.2649 124DOPC C26 7925 2.766 3.469 8.362 -0.2489 0.1319 0.2983 124DOPC H6R 7926 2.866 3.425 8.383 -0.4033 -1.4487 -1.9362 124DOPC H6S 7927 2.780 3.569 8.408 1.1919 -0.2733 0.7892 124DOPC C27 7928 2.739 3.501 8.217 -0.4503 0.6411 0.7935 124DOPC H7R 7929 2.651 3.565 8.197 -0.9710 -0.3047 -0.0533 124DOPC H7S 7930 2.709 3.406 8.168 -1.0861 0.3701 1.6677 124DOPC C28 7931 2.862 3.556 8.141 0.1091 0.1432 -0.3370 124DOPC H8R 7932 2.841 3.557 8.032 1.4280 1.3387 -0.6048 124DOPC H8S 7933 2.944 3.483 8.162 1.4650 2.0127 1.2023 124DOPC C29 7934 2.907 3.688 8.204 0.5956 0.5003 0.2552 124DOPC H9R 7935 2.936 3.677 8.310 -1.9060 0.5625 1.0150 124DOPC C210 7936 2.926 3.809 8.142 -0.1459 0.6925 0.3559 124DOPC H10R 7937 2.955 3.901 8.195 -2.3106 1.8530 -0.3150 124DOPC C211 7938 2.905 3.837 7.990 0.1542 0.0586 0.1199 124DOPC H11R 7939 2.860 3.938 7.979 -0.7020 -0.4699 -1.6584 124DOPC H11S 7940 2.832 3.759 7.960 1.3038 -1.3793 0.9254 124DOPC C212 7941 3.036 3.821 7.916 -0.2686 -0.5650 0.2635 124DOPC H12R 7942 3.093 3.729 7.941 1.6045 0.8900 1.5966 124DOPC H12S 7943 3.098 3.906 7.951 -0.1980 -0.6261 0.2875 124DOPC C213 7944 3.029 3.825 7.761 0.5540 -0.1685 0.3365 124DOPC H13R 7945 3.119 3.767 7.731 0.3395 0.1386 -0.9400 124DOPC H13S 7946 3.040 3.924 7.713 -1.9769 -0.9210 -1.9992 124DOPC C214 7947 2.902 3.764 7.711 -0.4138 0.1336 0.1135 124DOPC H14R 7948 2.813 3.829 7.717 0.4389 1.2133 2.3907 124DOPC H14S 7949 2.885 3.670 7.769 -0.7035 -0.0844 -0.3194 124DOPC C215 7950 2.909 3.749 7.558 0.0718 0.0646 -0.7531 124DOPC H15R 7951 2.909 3.852 7.516 2.7702 0.8834 0.9863 124DOPC H15S 7952 2.819 3.692 7.526 1.5067 -1.6071 -2.0083 124DOPC C216 7953 3.030 3.676 7.506 -0.0880 0.3626 -0.3496 124DOPC H16R 7954 2.995 3.609 7.425 1.6186 -0.8307 -0.1509 124DOPC H16S 7955 3.075 3.620 7.591 -1.0456 -2.1410 -1.4138 124DOPC C217 7956 3.137 3.767 7.447 0.5007 0.1038 0.1159 124DOPC H17R 7957 3.234 3.720 7.470 1.0818 1.4973 0.6531 124DOPC H17S 7958 3.149 3.864 7.500 0.8804 0.3805 -0.4688 124DOPC C218 7959 3.114 3.783 7.294 -0.1862 0.5798 0.2515 124DOPC H18R 7960 3.114 3.688 7.236 0.6971 0.3829 0.5577 124DOPC H18S 7961 3.197 3.845 7.253 0.7248 -1.3534 -0.9433 124DOPC H18T 7962 3.010 3.820 7.285 0.1608 1.9259 1.3808 124DOPC C33 7963 2.659 2.959 8.060 -0.0994 -0.4516 -0.4285 124DOPC H3X 7964 2.563 2.997 8.100 -0.2054 -0.1877 -0.9310 124DOPC H3Y 7965 2.621 2.894 7.978 -2.4199 -1.3029 1.2254 124DOPC C34 7966 2.754 3.065 8.002 -0.2708 0.0845 0.1482 124DOPC H4X 7967 2.833 3.010 7.948 1.9165 0.0194 3.1286 124DOPC H4Y 7968 2.794 3.124 8.088 -1.7721 1.9704 -0.3766 124DOPC C35 7969 2.691 3.163 7.909 -0.1279 0.2256 -0.5949 124DOPC H5X 7970 2.614 3.222 7.963 0.6304 -0.7058 1.6390 124DOPC H5Y 7971 2.642 3.117 7.821 -0.8464 0.7774 -0.4894 124DOPC C36 7972 2.797 3.253 7.855 0.2561 -0.6418 -1.0537 124DOPC H6X 7973 2.847 3.319 7.930 -0.3232 -0.3606 -0.9039 124DOPC H6Y 7974 2.882 3.198 7.810 1.1032 -0.5628 0.3905 124DOPC C37 7975 2.738 3.350 7.748 -0.0222 -0.4937 0.4903 124DOPC H7X 7976 2.630 3.331 7.732 0.3224 -3.4973 1.0573 124DOPC H7Y 7977 2.743 3.455 7.785 -1.6851 0.2867 -1.2970 124DOPC C38 7978 2.810 3.337 7.611 -0.3681 -0.2998 0.3391 124DOPC H8X 7979 2.918 3.315 7.623 -0.0721 1.8768 2.3904 124DOPC H8Y 7980 2.809 3.433 7.555 -2.8122 -0.1020 0.6088 124DOPC C39 7981 2.739 3.230 7.522 -0.7547 0.0640 -0.1173 124DOPC H9X 7982 2.689 3.155 7.585 0.9176 -0.6861 0.3789 124DOPC C310 7983 2.729 3.223 7.390 -0.2455 -0.5780 0.6370 124DOPC H10X 7984 2.711 3.123 7.348 1.5055 -0.8123 0.3590 124DOPC C311 7985 2.788 3.316 7.288 -0.7674 0.1948 0.1451 124DOPC H11X 7986 2.784 3.424 7.312 -1.1291 0.1530 0.2952 124DOPC H11Y 7987 2.723 3.309 7.198 2.7433 -1.4355 -2.4729 124DOPC C312 7988 2.929 3.274 7.255 -0.1038 -1.2151 0.5802 124DOPC H12X 7989 2.946 3.181 7.197 0.8387 -1.7789 1.7132 124DOPC H12Y 7990 2.988 3.281 7.350 -0.1608 3.9943 0.5614 124DOPC C313 7991 3.011 3.377 7.170 0.5942 0.1322 -0.1845 124DOPC H13X 7992 2.994 3.474 7.221 -1.0501 1.1067 -2.3877 124DOPC H13Y 7993 3.117 3.350 7.187 -0.5468 -3.1351 3.1531 124DOPC C314 7994 2.971 3.400 7.025 0.2555 -0.2183 -0.2582 124DOPC H14X 7995 2.984 3.309 6.962 -0.3479 0.6925 -1.7589 124DOPC H14Y 7996 2.865 3.425 7.002 0.0361 -0.4464 0.4734 124DOPC C315 7997 3.048 3.517 6.970 0.4181 0.4069 0.3898 124DOPC H15X 7998 3.146 3.526 7.022 -0.5484 0.4777 2.3160 124DOPC H15Y 7999 2.984 3.607 6.974 -1.4432 -0.8523 0.6668 124DOPC C316 8000 3.080 3.512 6.823 0.0435 -0.0499 -0.4685 124DOPC H16X 8001 2.985 3.481 6.773 -2.4671 2.1993 2.4355 124DOPC H16Y 8002 3.091 3.620 6.798 -1.0402 0.6568 1.7940 124DOPC C317 8003 3.211 3.444 6.801 -0.0835 0.5788 -0.4979 124DOPC H17X 8004 3.291 3.511 6.839 -0.0285 -0.3974 1.2052 124DOPC H17Y 8005 3.205 3.343 6.847 -1.7724 0.8037 -0.1842 124DOPC C318 8006 3.249 3.424 6.656 -0.3738 0.0566 0.0543 124DOPC H18X 8007 3.333 3.352 6.653 -0.9199 -0.5858 -0.0495 124DOPC H18Y 8008 3.163 3.378 6.602 -0.1656 1.4629 -1.5492 124DOPC H18Z 8009 3.277 3.516 6.600 -0.4194 0.9788 1.4986 125DOPC N 8010 6.056 1.379 8.827 0.4110 -0.4561 0.0474 125DOPC C12 8011 6.155 1.489 8.776 -0.7644 -0.4255 0.6039 125DOPC H12A 8012 6.246 1.430 8.778 -1.6332 -1.7834 1.9968 125DOPC H12B 8013 6.173 1.567 8.848 -0.3528 -0.1346 0.1961 125DOPC C13 8014 5.925 1.441 8.833 -0.7257 0.7634 0.3556 125DOPC H13A 8015 5.857 1.369 8.875 -0.1249 -0.9569 -1.4369 125DOPC H13B 8016 5.923 1.537 8.881 -0.3031 0.7981 0.3098 125DOPC H13C 8017 5.888 1.450 8.732 -0.0102 0.5416 0.0653 125DOPC C14 8018 6.093 1.325 8.960 -0.1847 0.3644 0.0208 125DOPC H14A 8019 6.028 1.246 8.993 -1.5331 1.3288 -0.2695 125DOPC H14B 8020 6.192 1.282 8.948 0.0067 1.4659 -3.7951 125DOPC H14C 8021 6.085 1.410 9.027 0.3713 0.1352 0.3820 125DOPC C15 8022 6.059 1.265 8.726 -0.4788 -0.3875 -0.9345 125DOPC H15A 8023 6.160 1.227 8.721 -0.6513 -1.0828 0.3201 125DOPC H15B 8024 6.033 1.306 8.630 -0.7901 0.3657 -0.5405 125DOPC H15C 8025 5.992 1.184 8.753 0.8182 -0.7133 1.5623 125DOPC C11 8026 6.130 1.559 8.648 -0.2710 0.0357 -0.0111 125DOPC H11A 8027 6.213 1.623 8.613 -1.4193 0.9328 -1.1803 125DOPC H11B 8028 6.130 1.483 8.567 0.8924 0.1604 -0.1443 125DOPC P 8029 6.028 1.790 8.696 0.1684 -0.0034 -0.1921 125DOPC O13 8030 6.131 1.794 8.806 -0.0851 0.2447 -0.2452 125DOPC O14 8031 5.899 1.853 8.718 -0.3280 -0.3848 0.3147 125DOPC O12 8032 6.013 1.641 8.650 0.0918 -0.3944 0.6852 125DOPC O11 8033 6.095 1.849 8.563 -0.3147 0.6194 0.7412 125DOPC C1 8034 6.155 1.979 8.570 -0.9013 -0.0520 0.3023 125DOPC HA 8035 6.242 1.994 8.637 -0.5683 2.5969 -0.5958 125DOPC HB 8036 6.089 2.056 8.616 -0.5380 -1.3016 3.1598 125DOPC C2 8037 6.190 2.016 8.420 0.2254 0.1203 0.2046 125DOPC HS 8038 6.105 1.998 8.351 0.0634 -1.0171 0.6795 125DOPC O21 8039 6.308 1.939 8.396 -0.2435 -0.3177 0.4952 125DOPC C21 8040 6.289 1.818 8.329 -0.5072 -0.1822 -0.4816 125DOPC O22 8041 6.181 1.780 8.290 -0.1162 0.4084 0.1607 125DOPC C22 8042 6.424 1.749 8.308 0.5273 -0.6374 -0.8208 125DOPC H2R 8043 6.463 1.712 8.405 -1.4210 -0.7290 -0.0504 125DOPC H2S 8044 6.496 1.822 8.265 0.2456 -0.4009 -0.8940 125DOPC C3 8045 6.238 2.164 8.410 0.9891 0.0453 0.2303 125DOPC HX 8046 6.326 2.189 8.473 0.5096 -1.0830 1.3946 125DOPC HY 8047 6.153 2.225 8.448 0.7750 0.5226 -0.9818 125DOPC O31 8048 6.269 2.180 8.269 0.3353 -0.0554 -0.1032 125DOPC C31 8049 6.166 2.196 8.181 -0.9166 -0.0024 0.2090 125DOPC O32 8050 6.050 2.181 8.195 0.1596 0.0484 -0.0299 125DOPC C32 8051 6.227 2.235 8.052 -0.4603 -0.7540 0.6779 125DOPC H2X 8052 6.240 2.344 8.044 2.2332 -0.9798 1.1084 125DOPC H2Y 8053 6.331 2.196 8.060 0.0872 0.8156 1.5847 125DOPC C23 8054 6.408 1.619 8.228 -0.2422 0.0936 -0.5349 125DOPC H3R 8055 6.320 1.570 8.275 -0.5743 2.2818 1.2880 125DOPC H3S 8056 6.492 1.548 8.244 -0.9726 -0.6292 0.2234 125DOPC C24 8057 6.378 1.631 8.080 -0.0901 0.4839 -0.9240 125DOPC H4R 8058 6.271 1.657 8.072 -0.2955 -0.1567 -0.3052 125DOPC H4S 8059 6.395 1.528 8.043 -1.5124 -0.6396 1.3331 125DOPC C25 8060 6.481 1.713 8.002 0.1175 0.7804 -0.1439 125DOPC H5R 8061 6.579 1.660 8.003 -0.0411 0.2938 3.3361 125DOPC H5S 8062 6.505 1.807 8.055 2.0240 -0.1538 0.7507 125DOPC C26 8063 6.437 1.747 7.861 0.2104 -0.3682 -0.5467 125DOPC H6R 8064 6.504 1.831 7.832 -0.3961 0.7789 1.2109 125DOPC H6S 8065 6.337 1.795 7.857 0.2718 -0.2435 -0.5718 125DOPC C27 8066 6.449 1.629 7.764 -0.2726 0.4598 -0.3935 125DOPC H7R 8067 6.382 1.548 7.801 -0.2720 -0.1831 -1.7333 125DOPC H7S 8068 6.552 1.587 7.758 -0.9500 -1.2124 -0.8080 125DOPC C28 8069 6.411 1.665 7.623 0.6267 0.3093 0.3350 125DOPC H8R 8070 6.455 1.586 7.557 0.7161 1.3351 -0.8708 125DOPC H8S 8071 6.460 1.761 7.599 2.0799 -0.7970 -1.4346 125DOPC C29 8072 6.264 1.680 7.592 0.1136 0.9020 0.0066 125DOPC H9R 8073 6.226 1.782 7.608 4.0032 2.4830 0.3821 125DOPC C210 8074 6.182 1.581 7.552 -0.5794 0.8928 0.1502 125DOPC H10R 8075 6.076 1.607 7.537 -0.3730 1.3160 -0.6181 125DOPC C211 8076 6.229 1.438 7.529 -0.2080 -0.6230 0.3454 125DOPC H11R 8077 6.176 1.370 7.601 0.6828 -0.2141 1.4175 125DOPC H11S 8078 6.332 1.425 7.567 -0.6971 0.4887 2.1866 125DOPC C212 8079 6.226 1.392 7.382 0.2480 -0.0088 0.0066 125DOPC H12R 8080 6.268 1.289 7.387 -0.0696 -0.1460 -0.1325 125DOPC H12S 8081 6.283 1.465 7.322 -0.8111 2.0135 1.3606 125DOPC C213 8082 6.079 1.385 7.322 -0.5702 0.4058 0.0778 125DOPC H13R 8083 6.034 1.486 7.318 -0.9981 0.1727 -1.2201 125DOPC H13S 8084 6.023 1.319 7.392 -1.1963 0.8281 -0.0134 125DOPC C214 8085 6.075 1.321 7.183 1.3274 0.0334 -0.2905 125DOPC H14R 8086 5.971 1.289 7.164 0.8701 1.9122 -1.0678 125DOPC H14S 8087 6.147 1.235 7.182 0.6294 -0.5530 -0.6725 125DOPC C215 8088 6.133 1.406 7.068 0.0098 -0.2791 -0.4984 125DOPC H15R 8089 6.244 1.404 7.063 -0.0402 -0.7606 -3.3401 125DOPC H15S 8090 6.098 1.510 7.088 1.2689 0.4029 -1.6842 125DOPC C216 8091 6.099 1.361 6.929 -0.1377 -0.0408 -0.3249 125DOPC H16R 8092 6.136 1.257 6.919 -2.1132 -1.2888 3.3672 125DOPC H16S 8093 6.156 1.424 6.858 1.2612 -1.2090 -0.2839 125DOPC C217 8094 5.952 1.360 6.891 -0.1102 -0.5394 0.3995 125DOPC H17R 8095 5.891 1.306 6.966 -0.8969 0.4959 0.5168 125DOPC H17S 8096 5.935 1.295 6.802 -0.0310 1.1087 -0.8706 125DOPC C218 8097 5.914 1.503 6.867 -0.2870 -0.1110 -0.2750 125DOPC H18R 8098 5.823 1.501 6.802 -0.6562 -1.1417 0.2575 125DOPC H18S 8099 5.984 1.575 6.820 -2.9753 2.2718 -0.9596 125DOPC H18T 8100 5.904 1.548 6.968 1.1476 0.6738 -0.4615 125DOPC C33 8101 6.159 2.172 7.928 0.7007 0.1915 0.3601 125DOPC H3X 8102 6.069 2.234 7.909 0.1568 0.6340 3.7647 125DOPC H3Y 8103 6.120 2.070 7.951 0.6056 0.1313 -0.0578 125DOPC C34 8104 6.251 2.151 7.804 0.0334 -0.8976 -0.1124 125DOPC H4X 8105 6.320 2.069 7.833 -0.4846 -0.9628 0.9971 125DOPC H4Y 8106 6.308 2.246 7.792 -2.4115 1.1592 2.9426 125DOPC C35 8107 6.191 2.114 7.669 0.2361 0.1293 0.1024 125DOPC H5X 8108 6.126 2.197 7.634 1.8936 1.1911 -0.5616 125DOPC H5Y 8109 6.126 2.025 7.684 -0.4829 0.3752 -1.3470 125DOPC C36 8110 6.300 2.080 7.563 0.1985 -0.4813 -0.0505 125DOPC H6X 8111 6.369 2.167 7.556 1.0325 -0.9815 1.4788 125DOPC H6Y 8112 6.366 1.995 7.590 -1.6377 -1.7734 0.5692 125DOPC C37 8113 6.241 2.057 7.428 0.2626 0.3554 0.4217 125DOPC H7X 8114 6.164 1.977 7.428 0.0608 0.5399 -0.3881 125DOPC H7Y 8115 6.191 2.152 7.399 1.0022 1.4620 2.5547 125DOPC C38 8116 6.352 2.041 7.322 0.0114 -0.9548 -0.5309 125DOPC H8X 8117 6.434 1.968 7.340 1.6903 0.1306 -3.1413 125DOPC H8Y 8118 6.410 2.135 7.316 3.1211 -2.8097 -2.1567 125DOPC C39 8119 6.284 2.027 7.185 -0.2934 -0.3718 -0.6822 125DOPC H9X 8120 6.250 2.120 7.138 -0.9568 -0.6696 -0.8044 125DOPC C310 8121 6.246 1.913 7.120 -0.5405 0.2933 -0.3061 125DOPC H10X 8122 6.192 1.923 7.024 -1.9074 0.1471 0.4311 125DOPC C311 8123 6.270 1.767 7.157 -0.3041 -0.6623 0.5105 125DOPC H11X 8124 6.171 1.721 7.175 0.2053 -1.1783 2.1290 125DOPC H11Y 8125 6.317 1.767 7.257 -1.6027 0.1122 1.1401 125DOPC C312 8126 6.369 1.685 7.066 -0.6006 0.3814 -0.5518 125DOPC H12X 8127 6.369 1.585 7.115 0.7820 1.7053 2.4075 125DOPC H12Y 8128 6.466 1.735 7.086 -0.2283 -0.7158 0.4603 125DOPC C313 8129 6.334 1.667 6.914 -1.1743 0.1423 0.5771 125DOPC H13X 8130 6.230 1.627 6.911 0.3188 -4.1015 -0.6804 125DOPC H13Y 8131 6.344 1.759 6.851 -0.6709 0.2536 0.8193 125DOPC C314 8132 6.428 1.567 6.852 0.2194 0.1577 -0.8543 125DOPC H14X 8133 6.530 1.565 6.895 -0.5618 -1.1118 1.1111 125DOPC H14Y 8134 6.378 1.471 6.879 -2.2300 1.9402 1.4748 125DOPC C315 8135 6.429 1.573 6.694 0.6224 -0.6513 -0.7001 125DOPC H15X 8136 6.506 1.501 6.659 2.5704 0.1160 1.7469 125DOPC H15Y 8137 6.467 1.675 6.670 0.8715 -0.7401 -0.6834 125DOPC C316 8138 6.292 1.555 6.636 -0.1269 -0.6962 -0.3745 125DOPC H16X 8139 6.256 1.455 6.669 -0.6580 -0.6150 -0.6934 125DOPC H16Y 8140 6.220 1.620 6.690 -1.5670 -1.3324 -1.4466 125DOPC C317 8141 6.287 1.586 6.485 0.4345 0.3851 -0.1667 125DOPC H17X 8142 6.180 1.606 6.462 0.6016 0.5969 -0.7866 125DOPC H17Y 8143 6.349 1.676 6.463 -0.0494 0.4324 -1.4149 125DOPC C318 8144 6.325 1.470 6.399 -0.5830 -0.0647 0.0676 125DOPC H18X 8145 6.258 1.383 6.416 -1.2091 0.2821 -0.5324 125DOPC H18Y 8146 6.312 1.502 6.293 1.4687 -0.8624 -0.4596 125DOPC H18Z 8147 6.431 1.439 6.410 -0.5263 0.7828 2.2978 126DOPC N 8148 4.472 2.228 8.460 -0.0825 -0.3067 -0.3946 126DOPC C12 8149 4.335 2.176 8.450 0.2537 -0.3623 -0.9953 126DOPC H12A 8150 4.317 2.141 8.350 -0.5897 2.0288 -1.7449 126DOPC H12B 8151 4.257 2.249 8.466 0.9988 0.0522 1.1168 126DOPC C13 8152 4.575 2.129 8.409 -0.0374 0.8414 -0.0363 126DOPC H13A 8153 4.677 2.160 8.426 -0.1507 0.1031 2.3570 126DOPC H13B 8154 4.568 2.033 8.459 0.6916 -0.1033 -1.6588 126DOPC H13C 8155 4.561 2.102 8.306 0.2110 0.4059 0.0385 126DOPC C14 8156 4.501 2.258 8.608 -0.5803 0.4420 0.1916 126DOPC H14A 8157 4.413 2.306 8.649 0.3293 1.1856 1.3360 126DOPC H14B 8158 4.518 2.162 8.654 -0.1492 -0.0917 -1.0304 126DOPC H14C 8159 4.580 2.330 8.628 0.0306 -0.2972 0.4736 126DOPC C15 8160 4.490 2.362 8.389 -0.7065 0.7040 -0.0341 126DOPC H15A 8161 4.514 2.343 8.285 -2.0252 -0.0415 -0.2209 126DOPC H15B 8162 4.577 2.412 8.428 -0.6064 -0.2195 0.9968 126DOPC H15C 8163 4.409 2.432 8.402 -0.1311 1.6609 -1.4029 126DOPC C11 8164 4.295 2.067 8.547 0.3488 -1.3146 0.9661 126DOPC H11A 8165 4.323 2.102 8.649 -2.1234 3.7068 0.2424 126DOPC H11B 8166 4.184 2.061 8.553 0.1767 1.0298 1.0840 126DOPC P 8167 4.385 1.827 8.599 0.0671 0.1045 -0.2376 126DOPC O13 8168 4.337 1.857 8.736 0.1974 -0.0858 0.3633 126DOPC O14 8169 4.524 1.778 8.586 0.4069 0.2742 0.0958 126DOPC O12 8170 4.360 1.951 8.504 0.0469 0.7967 -0.5233 126DOPC O11 8171 4.283 1.720 8.541 0.1420 -0.0543 -0.4466 126DOPC C1 8172 4.287 1.700 8.400 -0.3955 0.3584 0.1812 126DOPC HA 8173 4.266 1.593 8.381 -0.2111 0.4808 -0.7486 126DOPC HB 8174 4.379 1.735 8.348 0.2112 -0.6819 0.5374 126DOPC C2 8175 4.173 1.779 8.322 0.1876 -0.7120 -1.4116 126DOPC HS 8176 4.178 1.883 8.360 -1.9286 -1.0971 0.0698 126DOPC O21 8177 4.043 1.725 8.367 0.0264 0.3675 -0.0870 126DOPC C21 8178 3.981 1.781 8.469 -0.3555 0.6272 0.3810 126DOPC O22 8179 4.009 1.885 8.525 -0.1558 -0.2218 -0.3381 126DOPC C22 8180 3.856 1.691 8.497 -0.0711 0.3673 -0.5141 126DOPC H2R 8181 3.840 1.710 8.605 0.3779 -3.9970 0.5248 126DOPC H2S 8182 3.884 1.584 8.491 -1.5458 -0.0143 -0.8828 126DOPC C3 8183 4.190 1.756 8.174 0.5075 0.3863 0.3740 126DOPC HX 8184 4.121 1.831 8.129 0.3616 0.3776 0.5839 126DOPC HY 8185 4.161 1.650 8.162 -1.9778 1.1932 -1.5263 126DOPC O31 8186 4.321 1.794 8.132 -0.4046 -0.1752 0.5785 126DOPC C31 8187 4.363 1.922 8.141 -0.2365 -0.5196 -0.7926 126DOPC O32 8188 4.303 2.011 8.195 -0.4056 -0.3360 0.0160 126DOPC C32 8189 4.508 1.929 8.088 0.4838 -0.1998 -0.8208 126DOPC H2X 8190 4.567 1.973 8.170 1.8151 0.8419 -2.2797 126DOPC H2Y 8191 4.546 1.827 8.068 -0.3403 -0.9821 1.2968 126DOPC C23 8192 3.733 1.716 8.404 -0.6768 -0.3124 -0.3155 126DOPC H3R 8193 3.714 1.825 8.405 -0.8260 -0.3314 -0.7794 126DOPC H3S 8194 3.638 1.667 8.435 -0.8656 0.7915 0.9242 126DOPC C24 8195 3.759 1.680 8.254 -0.3529 0.0236 -0.1271 126DOPC H4R 8196 3.851 1.728 8.214 -0.8360 1.9927 1.0094 126DOPC H4S 8197 3.685 1.730 8.187 0.3332 3.4436 1.4318 126DOPC C25 8198 3.781 1.529 8.227 0.4332 -0.3314 0.2889 126DOPC H5R 8199 3.876 1.500 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126DOPC C37 8251 4.476 2.102 7.480 -1.3083 0.1406 -0.7403 126DOPC H7X 8252 4.466 2.197 7.536 -1.4408 -1.1776 1.6202 126DOPC H7Y 8253 4.585 2.090 7.462 -0.4816 2.9391 1.6040 126DOPC C38 8254 4.396 2.105 7.342 0.0122 -1.0380 -0.0363 126DOPC H8X 8255 4.390 2.003 7.300 -2.6330 0.2184 -3.1152 126DOPC H8Y 8256 4.441 2.183 7.277 -0.3690 0.2340 1.1635 126DOPC C39 8257 4.259 2.163 7.367 0.0308 -0.1292 0.2717 126DOPC H9X 8258 4.247 2.188 7.473 1.0854 -0.5779 0.5073 126DOPC C310 8259 4.183 2.195 7.265 0.1936 1.2409 -0.2303 126DOPC H10X 8260 4.088 2.245 7.288 -0.3869 0.4669 -0.8840 126DOPC C311 8261 4.227 2.156 7.126 -0.1604 0.2059 -0.1874 126DOPC H11X 8262 4.291 2.065 7.133 -0.9612 -0.2900 1.1858 126DOPC H11Y 8263 4.273 2.241 7.071 -0.9938 -0.3281 -1.7702 126DOPC C312 8264 4.114 2.106 7.037 0.5006 -0.1497 0.2996 126DOPC H12X 8265 4.047 2.038 7.095 2.8675 -1.7835 1.2706 126DOPC H12Y 8266 4.159 2.038 6.962 1.8086 0.8520 0.1524 126DOPC C313 8267 4.035 2.218 6.969 -0.2919 -0.1494 -0.2109 126DOPC H13X 8268 3.974 2.271 7.046 -0.2512 -0.2985 -0.0747 126DOPC H13Y 8269 4.106 2.282 6.914 0.1411 -0.6886 -0.2851 126DOPC C314 8270 3.936 2.162 6.865 -0.1783 0.0569 0.5610 126DOPC H14X 8271 3.994 2.123 6.778 -1.0407 1.9973 -0.9520 126DOPC H14Y 8272 3.880 2.079 6.913 -2.1089 0.7292 -0.4589 126DOPC C315 8273 3.835 2.267 6.827 0.2021 0.0017 0.7763 126DOPC H15X 8274 3.904 2.352 6.808 1.6449 -0.6295 2.7976 126DOPC H15Y 8275 3.761 2.290 6.907 -0.4625 -3.6954 1.4131 126DOPC C316 8276 3.748 2.227 6.702 0.3899 0.2492 0.2257 126DOPC H16X 8277 3.808 2.186 6.618 3.4645 1.1162 1.8232 126DOPC H16Y 8278 3.693 2.141 6.745 3.9795 -1.4613 1.8543 126DOPC C317 8279 3.662 2.345 6.652 -0.9817 0.0704 -0.5371 126DOPC H17X 8280 3.573 2.356 6.718 0.2861 1.4098 1.0289 126DOPC H17Y 8281 3.725 2.435 6.666 0.2692 -0.6228 -1.5040 126DOPC C318 8282 3.614 2.316 6.511 0.2631 -0.7395 0.5067 126DOPC H18X 8283 3.701 2.323 6.444 -0.6945 -1.1261 -0.8155 126DOPC H18Y 8284 3.566 2.216 6.505 -0.9515 -0.0774 -2.0844 126DOPC H18Z 8285 3.547 2.393 6.465 2.3609 0.1594 -1.2163 127DOPC N 8286 3.239 7.961 8.256 0.5636 0.3354 -0.3370 127DOPC C12 8287 3.267 7.816 8.201 -0.0878 -0.5178 -0.3288 127DOPC H12A 8288 3.180 7.797 8.140 0.5249 -2.8806 -0.5440 127DOPC H12B 8289 3.256 7.742 8.279 -0.6548 -0.0260 0.0755 127DOPC C13 8290 3.309 7.982 8.385 0.3725 -0.0019 0.2831 127DOPC H13A 8291 3.261 7.928 8.465 0.3089 2.3877 1.9703 127DOPC H13B 8292 3.415 7.965 8.377 0.3145 -0.9888 1.4396 127DOPC H13C 8293 3.293 8.081 8.426 -0.3854 -0.3255 0.8031 127DOPC C14 8294 3.095 7.991 8.281 0.7052 -0.3028 -0.3822 127DOPC H14A 8295 3.041 7.907 8.320 -0.8755 -0.0900 -1.9371 127DOPC H14B 8296 3.077 8.078 8.343 2.4140 -1.0339 1.1910 127DOPC H14C 8297 3.043 8.009 8.187 0.4760 1.3657 0.0236 127DOPC C15 8298 3.294 8.057 8.154 -0.5042 0.3029 0.0763 127DOPC H15A 8299 3.309 8.156 8.194 -0.3213 0.7939 -1.1585 127DOPC H15B 8300 3.236 8.075 8.065 0.8377 2.3243 -0.4707 127DOPC H15C 8301 3.391 8.018 8.127 -0.6916 -1.3187 1.5916 127DOPC C11 8302 3.405 7.799 8.131 -0.0801 -0.2602 0.6053 127DOPC H11A 8303 3.415 7.694 8.096 1.0604 0.5993 -1.8534 127DOPC H11B 8304 3.410 7.864 8.041 1.8027 -1.2446 -0.0607 127DOPC P 8305 3.654 7.900 8.174 0.1556 0.1576 0.3006 127DOPC O13 8306 3.757 7.812 8.223 -0.7088 0.0193 0.2688 127DOPC O14 8307 3.659 8.040 8.225 0.8409 -0.4356 0.1745 127DOPC O12 8308 3.515 7.833 8.222 0.0698 0.0802 -0.2620 127DOPC O11 8309 3.637 7.894 8.019 -0.7240 0.0751 0.0885 127DOPC C1 8310 3.736 7.962 7.936 -0.5253 -1.1104 -0.1843 127DOPC HA 8311 3.825 7.895 7.932 1.4506 1.4191 -0.5845 127DOPC HB 8312 3.757 8.068 7.960 -1.5216 -0.3671 -2.2942 127DOPC C2 8313 3.680 7.974 7.788 -0.3435 -0.7132 0.6621 127DOPC HS 8314 3.606 7.892 7.774 -1.7735 0.5822 0.4273 127DOPC O21 8315 3.798 7.968 7.707 -0.3240 0.4502 -0.0445 127DOPC C21 8316 3.774 7.904 7.597 -0.4667 -0.1390 -0.3686 127DOPC O22 8317 3.666 7.857 7.563 0.6705 -0.2926 -0.0628 127DOPC C22 8318 3.907 7.893 7.511 0.4433 -0.2771 -0.0762 127DOPC H2R 8319 3.992 7.907 7.581 3.4995 -0.3905 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4.138 7.571 7.431 -2.7514 -0.8932 -0.2864 127DOPC H5S 8338 4.229 7.650 7.296 -0.9192 1.0469 -0.5630 127DOPC C26 8339 4.061 7.549 7.231 0.6195 0.6140 -0.0476 127DOPC H6R 8340 4.060 7.593 7.129 -1.0301 0.9920 0.0942 127DOPC H6S 8341 3.956 7.524 7.259 0.0829 0.6494 -1.8968 127DOPC C27 8342 4.124 7.404 7.217 -0.3464 -0.3751 -0.0635 127DOPC H7R 8343 4.104 7.360 7.317 0.0677 2.2073 1.2376 127DOPC H7S 8344 4.234 7.413 7.203 -0.0326 -0.4223 2.1074 127DOPC C28 8345 4.080 7.310 7.107 0.1957 -0.5444 0.0186 127DOPC H8R 8346 4.101 7.342 7.003 1.0998 0.4144 0.4772 127DOPC H8S 8347 3.969 7.305 7.105 0.1322 0.6777 -1.1785 127DOPC C29 8348 4.116 7.168 7.131 -0.4241 0.0712 -0.0230 127DOPC H9R 8349 4.056 7.137 7.217 -1.9087 2.8447 0.0584 127DOPC C210 8350 4.209 7.098 7.065 -0.6273 -0.5110 -0.0330 127DOPC H10R 8351 4.248 6.999 7.091 -2.7765 -1.5488 -0.5365 127DOPC C211 8352 4.280 7.138 6.937 -0.3271 0.3545 -0.9637 127DOPC H11R 8353 4.390 7.121 6.944 -0.1096 1.6411 -0.9969 127DOPC H11S 8354 4.277 7.248 6.923 1.5560 0.4554 -0.7664 127DOPC C212 8355 4.226 7.077 6.809 0.6426 0.4968 0.2635 127DOPC H12R 8356 4.115 7.076 6.800 0.4688 -2.0505 1.6976 127DOPC H12S 8357 4.243 6.967 6.808 -0.5429 0.3032 -0.7162 127DOPC C213 8358 4.290 7.133 6.688 0.2466 -0.2136 -0.0706 127DOPC H13R 8359 4.398 7.108 6.699 1.0587 2.9563 0.3608 127DOPC H13S 8360 4.273 7.243 6.694 -1.8696 -0.4984 -0.0373 127DOPC C214 8361 4.243 7.070 6.555 0.6832 0.7123 -0.7579 127DOPC H14R 8362 4.133 7.077 6.558 0.7118 1.5186 -1.2900 127DOPC H14S 8363 4.262 6.960 6.553 -1.1617 0.3469 0.0607 127DOPC C215 8364 4.300 7.141 6.444 -0.0593 -0.7847 0.4220 127DOPC H15R 8365 4.410 7.135 6.451 0.2208 0.9904 -1.5332 127DOPC H15S 8366 4.274 7.248 6.454 2.0521 -0.2668 0.7329 127DOPC C216 8367 4.242 7.076 6.314 -0.1556 -0.2924 -0.3661 127DOPC H16R 8368 4.133 7.089 6.300 -0.4229 -0.2249 1.6013 127DOPC H16S 8369 4.260 6.967 6.324 -1.1899 -0.5721 -1.3855 127DOPC C217 8370 4.321 7.125 6.188 -0.1764 -0.3302 0.3633 127DOPC H17R 8371 4.365 7.226 6.205 0.0575 -0.3934 0.1395 127DOPC H17S 8372 4.261 7.133 6.096 1.7419 -0.1028 -0.9351 127DOPC C218 8373 4.437 7.037 6.154 0.7265 0.5306 0.5475 127DOPC H18R 8374 4.461 7.045 6.046 1.3252 0.0675 0.6410 127DOPC H18S 8375 4.418 6.930 6.175 -0.9168 0.8545 0.8125 127DOPC H18T 8376 4.523 7.062 6.220 -0.0994 -0.0211 1.8609 127DOPC C33 8377 3.269 7.981 7.436 -0.6852 0.0072 -0.3412 127DOPC H3X 8378 3.189 8.026 7.499 -0.3861 -0.9932 0.7927 127DOPC H3Y 8379 3.284 7.877 7.471 3.3228 0.9694 1.3378 127DOPC C34 8380 3.220 7.995 7.295 -0.3850 -0.2469 0.3164 127DOPC H4X 8381 3.245 8.090 7.241 -0.0697 -0.1323 0.6606 127DOPC H4Y 8382 3.111 7.977 7.301 -0.7301 1.1092 -1.1186 127DOPC C35 8383 3.261 7.887 7.199 -0.3182 0.0476 1.1928 127DOPC H5X 8384 3.238 7.779 7.218 -3.2566 0.5075 0.6620 127DOPC H5Y 8385 3.371 7.898 7.184 -0.7195 0.6515 -1.8094 127DOPC C36 8386 3.196 7.908 7.063 -0.1051 0.6179 -1.1368 127DOPC H6X 8387 3.087 7.883 7.067 -0.4483 2.1663 0.1629 127DOPC H6Y 8388 3.206 8.012 7.025 1.6087 0.7244 -0.4672 127DOPC C37 8389 3.254 7.819 6.947 1.0841 -0.6447 -0.0763 127DOPC H7X 8390 3.356 7.853 6.921 0.2471 2.7793 0.6155 127DOPC H7Y 8391 3.256 7.714 6.984 -3.0551 -0.8063 0.1403 127DOPC C38 8392 3.170 7.837 6.817 0.1304 0.0191 -0.3908 127DOPC H8X 8393 3.171 7.943 6.782 1.3109 1.1628 2.7207 127DOPC H8Y 8394 3.067 7.813 6.851 -0.0431 -0.5379 -1.3006 127DOPC C39 8395 3.207 7.739 6.711 -0.4490 -0.0591 0.0229 127DOPC H9X 8396 3.194 7.634 6.742 -1.9588 -0.6069 -2.1917 127DOPC C310 8397 3.226 7.766 6.580 0.2913 0.4834 -0.3284 127DOPC H10X 8398 3.237 7.686 6.506 -1.2904 1.4075 -1.6164 127DOPC C311 8399 3.219 7.896 6.508 0.2135 -1.4555 0.0710 127DOPC H11X 8400 3.319 7.928 6.473 -1.0841 -0.8923 -3.6939 127DOPC H11Y 8401 3.175 7.980 6.566 2.4174 1.4456 -2.1715 127DOPC C312 8402 3.135 7.880 6.377 0.8016 1.0664 -0.1184 127DOPC H12X 8403 3.091 7.979 6.352 -0.6105 0.1200 -1.6759 127DOPC H12Y 8404 3.060 7.806 6.411 3.7124 -1.0509 2.2333 127DOPC C313 8405 3.213 7.826 6.251 0.5885 0.4365 -0.8230 127DOPC H13X 8406 3.305 7.886 6.234 0.6316 0.3547 -0.8851 127DOPC H13Y 8407 3.242 7.720 6.271 -0.2603 0.7231 2.3860 127DOPC C314 8408 3.115 7.836 6.137 -0.1464 0.4262 -0.4794 127DOPC H14X 8409 3.076 7.940 6.137 -0.4245 0.3281 0.1359 127DOPC H14Y 8410 3.160 7.833 6.035 -0.9010 0.1017 -0.8072 127DOPC C315 8411 2.995 7.744 6.129 -0.4529 -0.4331 0.2509 127DOPC H15X 8412 2.952 7.742 6.231 -0.8565 0.4671 0.1053 127DOPC H15Y 8413 3.024 7.638 6.110 -3.2410 -1.0191 -1.2907 127DOPC C316 8414 2.885 7.782 6.028 -0.2631 0.6654 1.0648 127DOPC H16X 8415 2.811 7.699 6.021 0.5686 -0.0348 0.1301 127DOPC H16Y 8416 2.830 7.874 6.056 0.4285 2.2362 -2.3065 127DOPC C317 8417 2.956 7.779 5.891 -0.5619 -0.3427 0.1136 127DOPC H17X 8418 3.026 7.863 5.873 -0.6106 -0.2076 0.5378 127DOPC H17Y 8419 3.010 7.683 5.878 0.3669 0.0913 0.7401 127DOPC C318 8420 2.848 7.788 5.782 -1.1227 0.4633 -0.2331 127DOPC H18X 8421 2.808 7.892 5.784 2.2158 1.8893 -1.1996 127DOPC H18Y 8422 2.892 7.775 5.682 0.9747 3.1009 0.2418 127DOPC H18Z 8423 2.768 7.716 5.808 -1.1987 0.4007 -0.6502 128DOPC N 8424 7.482 3.588 9.270 -0.3984 -0.2572 -0.0238 128DOPC C12 8425 7.511 3.499 9.148 0.8601 0.4073 0.9334 128DOPC H12A 8426 7.418 3.490 9.093 0.8567 3.2967 0.2730 128DOPC H12B 8427 7.527 3.397 9.180 -0.1583 -0.6101 -1.5379 128DOPC C13 8428 7.606 3.620 9.344 -0.5574 0.4133 0.0520 128DOPC H13A 8429 7.653 3.534 9.389 -2.5284 -0.3987 0.6828 128DOPC H13B 8430 7.683 3.664 9.283 0.6043 0.8079 1.7378 128DOPC H13C 8431 7.591 3.676 9.435 1.3284 1.5886 -0.3140 128DOPC C14 8432 7.396 3.521 9.374 -0.1402 0.2567 -0.1423 128DOPC H14A 8433 7.372 3.587 9.456 0.6043 0.2023 0.1262 128DOPC H14B 8434 7.303 3.490 9.329 0.7838 -0.6322 -1.5103 128DOPC H14C 8435 7.439 3.431 9.415 -0.5867 1.7455 4.0448 128DOPC C15 8436 7.420 3.722 9.238 -1.3384 0.6370 0.5447 128DOPC H15A 8437 7.489 3.786 9.185 -0.2121 -0.7418 0.3059 128DOPC H15B 8438 7.389 3.777 9.327 0.5248 0.5892 1.2658 128DOPC H15C 8439 7.330 3.701 9.181 -0.5861 0.4378 -0.5904 128DOPC C11 8440 7.629 3.526 9.049 0.5434 0.2428 -0.1467 128DOPC H11A 8441 7.717 3.544 9.115 2.7478 -1.6807 -2.3580 128DOPC H11B 8442 7.645 3.430 8.995 -0.9656 0.3479 -0.8304 128DOPC P 8443 7.679 3.775 8.964 -0.0341 0.4298 -0.0813 128DOPC O13 8444 7.723 3.796 9.105 0.4401 -0.0367 0.0267 128DOPC O14 8445 7.591 3.881 8.913 -0.3050 -0.2755 -0.1924 128DOPC O12 8446 7.603 3.635 8.962 0.0588 0.0549 -0.1089 128DOPC O11 8447 7.801 3.757 8.876 -0.4343 -0.2545 0.5972 128DOPC C1 8448 7.825 3.656 8.782 -0.6075 0.2325 0.2450 128DOPC HA 8449 7.751 3.573 8.785 2.0027 -2.4507 -2.0291 128DOPC HB 8450 7.926 3.613 8.796 -0.6157 0.1192 -0.0283 128DOPC C2 8451 7.824 3.728 8.637 0.0446 -0.3191 -0.1421 128DOPC HS 8452 7.906 3.802 8.644 -1.4115 1.3991 -0.4700 128DOPC O21 8453 7.692 3.790 8.616 -0.2652 -0.2753 0.2128 128DOPC C21 8454 7.693 3.900 8.547 -0.1297 -0.3571 -0.1355 128DOPC O22 8455 7.793 3.970 8.535 -0.7236 -0.4434 -0.0740 128DOPC C22 8456 7.567 3.914 8.463 -0.4349 0.7871 -0.3035 128DOPC H2R 8457 7.511 3.983 8.529 0.9789 1.3622 0.3504 128DOPC H2S 8458 7.520 3.815 8.449 1.3339 -0.4330 1.6865 128DOPC C3 8459 7.866 3.641 8.514 0.0175 0.6074 0.0681 128DOPC HX 8460 7.788 3.563 8.501 0.4775 0.2588 -0.6306 128DOPC HY 8461 7.956 3.588 8.551 -0.8853 -1.4148 -0.5123 128DOPC O31 8462 7.882 3.703 8.390 0.1839 0.2025 -0.2467 128DOPC C31 8463 7.997 3.774 8.376 -0.6379 -0.0827 0.2601 128DOPC O32 8464 8.087 3.792 8.457 -0.1692 -0.5556 0.0259 128DOPC C32 8465 8.010 3.806 8.229 0.2239 -0.5087 0.0693 128DOPC H2X 8466 8.008 3.708 8.178 0.5369 -0.7757 0.5711 128DOPC H2Y 8467 7.926 3.873 8.198 0.7074 -0.2840 -0.7728 128DOPC C23 8468 7.607 3.993 8.334 0.0375 0.3398 -0.3898 128DOPC H3R 8469 7.684 4.071 8.350 0.4158 -0.3446 1.2770 128DOPC H3S 8470 7.514 4.048 8.306 -0.0698 -0.1198 -0.9577 128DOPC C24 8471 7.644 3.891 8.225 0.1576 -0.3589 0.3331 128DOPC H4R 8472 7.546 3.845 8.198 -0.5376 1.5714 -0.5953 128DOPC H4S 8473 7.713 3.809 8.253 1.1310 0.7936 1.4211 128DOPC C25 8474 7.697 3.971 8.103 0.6722 0.1612 -0.3113 128DOPC H5R 8475 7.800 4.013 8.114 0.8395 -0.7131 2.1622 128DOPC H5S 8476 7.631 4.058 8.083 0.4338 0.9956 3.4356 128DOPC C26 8477 7.706 3.878 7.975 -0.2623 0.2170 -0.4663 128DOPC H6R 8478 7.612 3.822 7.958 0.6507 -1.0154 -1.7196 128DOPC H6S 8479 7.786 3.805 8.004 -1.4340 0.2397 3.3278 128DOPC C27 8480 7.747 3.960 7.857 0.6508 -0.1348 0.0040 128DOPC H7R 8481 7.843 4.012 7.872 -0.1999 1.4535 0.2139 128DOPC H7S 8482 7.678 4.048 7.853 2.2206 1.1669 0.3552 128DOPC C28 8483 7.744 3.886 7.714 -0.6512 -0.4181 -0.0326 128DOPC H8R 8484 7.830 3.815 7.715 -1.3583 -1.2990 -1.0198 128DOPC H8S 8485 7.776 3.950 7.629 -3.6854 1.9383 0.4306 128DOPC C29 8486 7.613 3.816 7.681 -0.7773 -0.0112 0.0201 128DOPC H9R 8487 7.521 3.876 7.687 -0.9606 -0.3903 1.0898 128DOPC C210 8488 7.604 3.681 7.675 0.2564 -0.6800 1.0446 128DOPC H10R 8489 7.506 3.634 7.654 0.6728 -1.3270 0.4963 128DOPC C211 8490 7.725 3.588 7.678 -0.2632 0.5223 0.3436 128DOPC H11R 8491 7.808 3.620 7.612 -0.5300 -1.8503 -1.2568 128DOPC H11S 8492 7.705 3.489 7.632 1.0599 -0.2825 1.3989 128DOPC C212 8493 7.783 3.537 7.813 -0.6203 0.3874 0.3611 128DOPC H12R 8494 7.696 3.483 7.856 0.0822 -1.8229 -0.8181 128DOPC H12S 8495 7.793 3.625 7.879 -2.9223 -0.1936 1.5838 128DOPC C213 8496 7.909 3.449 7.802 0.5124 0.1165 0.3217 128DOPC H13R 8497 7.974 3.497 7.727 0.3572 -1.5375 -0.9232 128DOPC H13S 8498 7.874 3.350 7.766 -3.4582 1.4113 0.0782 128DOPC C214 8499 7.983 3.426 7.934 -0.1643 -0.7590 -0.3952 128DOPC H14R 8500 8.016 3.526 7.968 -1.0836 -0.5029 -0.2207 128DOPC H14S 8501 8.080 3.375 7.917 0.0530 -0.3299 -0.4536 128DOPC C215 8502 7.896 3.347 8.036 -0.1630 0.1111 -0.6239 128DOPC H15R 8503 7.873 3.244 8.001 1.0065 0.0685 -1.3124 128DOPC H15S 8504 7.799 3.396 8.062 -0.4077 -1.3649 1.5180 128DOPC C216 8505 7.977 3.324 8.166 -0.1892 0.3198 -0.1360 128DOPC H16R 8506 8.010 3.420 8.213 0.0749 0.7647 -1.2036 128DOPC H16S 8507 8.069 3.272 8.134 -2.4797 -2.6662 -2.4239 128DOPC C217 8508 7.895 3.248 8.279 0.0993 0.0152 -0.1637 128DOPC H17R 8509 7.862 3.151 8.236 0.4156 -0.1913 0.0558 128DOPC H17S 8510 7.801 3.305 8.296 0.2326 0.0069 0.6415 128DOPC C218 8511 7.970 3.223 8.412 0.5639 0.1460 -0.6694 128DOPC H18R 8512 8.063 3.165 8.396 2.1434 1.2900 3.2382 128DOPC H18S 8513 7.907 3.159 8.477 -3.4107 2.1843 -2.1916 128DOPC H18T 8514 7.986 3.316 8.470 -1.3395 -0.5516 1.1200 128DOPC C33 8515 8.144 3.872 8.199 0.3849 0.4140 0.0810 128DOPC H3X 8516 8.224 3.804 8.236 0.4614 -0.1317 -1.0440 128DOPC H3Y 8517 8.143 3.971 8.249 2.5621 1.7867 -2.3433 128DOPC C34 8518 8.179 3.899 8.051 -0.6081 -0.0953 -0.3047 128DOPC H4X 8519 8.258 3.977 8.046 -0.1880 -0.5122 -0.2459 128DOPC H4Y 8520 8.091 3.945 8.002 0.2200 0.3529 -1.4458 128DOPC C35 8521 8.227 3.781 7.955 -1.2582 -0.1383 -0.1476 128DOPC H5X 8522 8.147 3.704 7.953 -0.6135 -0.9000 1.8798 128DOPC H5Y 8523 8.324 3.735 7.981 -1.9641 -1.0177 1.0645 128DOPC C36 8524 8.229 3.823 7.804 -0.2136 -1.0449 -0.1544 128DOPC H6X 8525 8.303 3.905 7.794 1.6802 -2.5681 0.6377 128DOPC H6Y 8526 8.265 3.733 7.751 -0.7134 -0.7983 -0.9235 128DOPC C37 8527 8.087 3.853 7.741 0.4229 -0.0529 0.4975 128DOPC H7X 8528 8.024 3.779 7.794 0.2990 1.7841 3.1131 128DOPC H7Y 8529 8.050 3.951 7.777 -0.4265 -0.7686 1.6201 128DOPC C38 8530 8.085 3.851 7.588 0.3377 -0.1833 -0.8287 128DOPC H8X 8531 8.150 3.933 7.552 0.6220 1.1949 2.4301 128DOPC H8Y 8532 7.977 3.866 7.564 -0.0107 1.0482 1.2206 128DOPC C39 8533 8.107 3.711 7.542 -0.2462 0.2992 -0.0612 128DOPC H9X 8534 8.083 3.631 7.614 -1.5880 -0.5213 -1.3450 128DOPC C310 8535 8.173 3.673 7.433 0.2618 -0.0396 0.1082 128DOPC H10X 8536 8.185 3.567 7.410 1.9600 0.0231 0.5602 128DOPC C311 8537 8.245 3.771 7.333 0.0968 -0.0422 -0.4534 128DOPC H11X 8538 8.353 3.762 7.357 -0.7190 -2.1776 3.3324 128DOPC H11Y 8539 8.219 3.878 7.345 0.1566 -0.1637 0.9060 128DOPC C312 8540 8.220 3.724 7.193 -1.0563 -0.5167 0.0904 128DOPC H12X 8541 8.117 3.741 7.156 -1.5802 -0.6701 1.4036 128DOPC H12Y 8542 8.260 3.621 7.179 1.5692 0.3980 0.3130 128DOPC C313 8543 8.318 3.804 7.098 -0.0374 -0.3886 -0.3164 128DOPC H13X 8544 8.288 3.910 7.087 0.8091 -0.0018 0.9160 128DOPC H13Y 8545 8.413 3.810 7.157 0.6012 0.7823 -1.4289 128DOPC C314 8546 8.343 3.743 6.961 -0.0598 -0.2789 0.1804 128DOPC H14X 8547 8.384 3.642 6.981 -0.8514 -0.4469 1.0446 128DOPC H14Y 8548 8.254 3.728 6.897 -0.9285 0.4300 1.1671 128DOPC C315 8549 8.444 3.828 6.877 0.7030 0.1768 -0.3723 128DOPC H15X 8550 8.481 3.768 6.791 3.0097 0.3428 0.4477 128DOPC H15Y 8551 8.530 3.847 6.944 0.9184 -2.1588 0.0885 128DOPC C316 8552 8.394 3.962 6.817 0.1638 0.7323 -0.6264 128DOPC H16X 8553 8.292 3.963 6.773 0.0819 2.1356 -0.4462 128DOPC H16Y 8554 8.389 4.027 6.907 0.7454 -0.3367 0.1991 128DOPC C317 8555 8.498 4.013 6.714 0.0142 0.1708 -0.4201 128DOPC H17X 8556 8.599 4.002 6.758 -0.2174 3.4110 1.2079 128DOPC H17Y 8557 8.474 3.955 6.622 0.2194 -0.7281 0.0815 128DOPC C318 8558 8.472 4.163 6.681 0.7872 0.0229 0.0618 128DOPC H18X 8559 8.511 4.230 6.761 3.1308 -0.9953 -0.1726 128DOPC H18Y 8560 8.526 4.188 6.587 1.3741 -2.6684 -0.3915 128DOPC H18Z 8561 8.363 4.178 6.667 0.4874 -0.3780 1.7555 129DOPC N 8562 6.375 2.753 9.162 0.6859 0.2000 0.1515 129DOPC C12 8563 6.454 2.874 9.188 -0.8280 -0.2712 0.4200 129DOPC H12A 8564 6.423 2.926 9.278 -2.7732 0.3507 -0.5460 129DOPC H12B 8565 6.431 2.936 9.102 -0.5119 -1.5501 -0.6072 129DOPC C13 8566 6.430 2.692 9.037 -1.0378 1.6028 0.0716 129DOPC H13A 8567 6.382 2.601 9.004 2.2193 0.1343 -0.9751 129DOPC H13B 8568 6.424 2.762 8.955 1.3612 3.4109 1.3041 129DOPC H13C 8569 6.534 2.676 9.060 -1.9640 -3.4511 1.8623 129DOPC C14 8570 6.236 2.795 9.138 -0.1678 0.4009 -0.4442 129DOPC H14A 8571 6.225 2.867 9.058 -0.1998 0.2094 -0.6106 129DOPC H14B 8572 6.171 2.710 9.128 -2.7356 2.1937 0.1220 129DOPC H14C 8573 6.198 2.840 9.229 -0.0053 0.5454 -0.4470 129DOPC C15 8574 6.389 2.653 9.268 -0.6678 0.2147 0.3535 129DOPC H15A 8575 6.491 2.619 9.275 -0.2646 0.9239 -1.5363 129DOPC H15B 8576 6.328 2.568 9.240 0.1535 -0.6470 1.1162 129DOPC H15C 8577 6.360 2.686 9.367 -0.3726 -2.1238 1.2921 129DOPC C11 8578 6.614 2.857 9.187 -0.5188 -0.6990 0.0000 129DOPC H11A 8579 6.659 2.956 9.210 -1.2107 -0.1488 -0.9742 129DOPC H11B 8580 6.646 2.794 9.273 -0.7327 -1.3538 -0.3978 129DOPC P 8581 6.797 2.735 9.045 -0.4738 0.0010 -0.0103 129DOPC O13 8582 6.782 2.587 9.007 -0.0747 0.3713 0.1021 129DOPC O14 8583 6.902 2.758 9.148 0.7074 0.6701 -0.0067 129DOPC O12 8584 6.658 2.809 9.067 0.1290 -0.0552 -0.3151 129DOPC O11 8585 6.840 2.821 8.923 -0.0677 -0.0867 0.1175 129DOPC C1 8586 6.960 2.792 8.853 -0.7576 0.0762 -1.1290 129DOPC HA 8587 7.027 2.724 8.910 -1.7810 1.0343 1.3587 129DOPC HB 8588 7.026 2.880 8.840 2.7771 -2.2388 -0.3053 129DOPC C2 8589 6.941 2.739 8.705 -0.5737 0.2793 0.6213 129DOPC HS 8590 7.036 2.708 8.658 -0.1027 1.7293 0.5778 129DOPC O21 8591 6.874 2.843 8.627 0.0861 -0.1752 -0.1229 129DOPC C21 8592 6.921 2.878 8.504 -0.1945 0.3562 -0.1870 129DOPC O22 8593 7.018 2.828 8.453 0.0894 -0.3152 0.0292 129DOPC C22 8594 6.845 2.997 8.450 -0.3084 0.4047 0.0422 129DOPC H2R 8595 6.871 3.089 8.506 0.0007 -0.0570 0.6676 129DOPC H2S 8596 6.736 2.979 8.458 -0.7535 2.5509 -0.4439 129DOPC C3 8597 6.859 2.613 8.696 -0.6247 -0.1819 0.1705 129DOPC HX 8598 6.767 2.640 8.753 0.2745 -0.3547 1.7622 129DOPC HY 8599 6.909 2.531 8.752 -0.5756 1.0286 1.9808 129DOPC O31 8600 6.832 2.582 8.556 -0.0419 0.1261 0.2951 129DOPC C31 8601 6.923 2.521 8.495 -0.2061 0.3129 0.0641 129DOPC O32 8602 7.027 2.475 8.540 -0.2673 0.4315 -0.4569 129DOPC C32 8603 6.885 2.518 8.345 -0.2845 -0.3174 -0.0927 129DOPC H2X 8604 6.845 2.417 8.323 -0.8344 -0.2582 0.6037 129DOPC H2Y 8605 6.800 2.589 8.335 -0.6388 -0.3963 2.0310 129DOPC C23 8606 6.884 3.009 8.298 0.1866 0.4481 -0.6440 129DOPC H3R 8607 6.863 2.916 8.242 2.2477 0.5249 -1.6482 129DOPC H3S 8608 6.992 3.036 8.294 -0.1361 2.0680 0.4909 129DOPC C24 8609 6.803 3.110 8.215 -0.0028 0.1299 -0.7083 129DOPC H4R 8610 6.823 3.209 8.261 1.0235 0.0037 -0.8569 129DOPC H4S 8611 6.696 3.080 8.216 0.2540 -0.7791 -0.1454 129DOPC C25 8612 6.852 3.126 8.069 0.0781 0.3825 -0.0660 129DOPC H5R 8613 6.891 3.031 8.026 0.2986 0.8268 -0.8727 129DOPC H5S 8614 6.930 3.203 8.056 -1.3270 1.9348 0.4062 129DOPC C26 8615 6.736 3.174 7.983 0.2075 -0.4472 0.5492 129DOPC H6R 8616 6.712 3.276 8.018 1.8241 0.7067 -1.4436 129DOPC H6S 8617 6.647 3.109 8.000 -0.4743 -0.0604 -1.2640 129DOPC C27 8618 6.771 3.172 7.835 -0.3344 -0.1221 -0.3022 129DOPC H7R 8619 6.857 3.239 7.813 -0.8129 0.5530 -0.1469 129DOPC H7S 8620 6.687 3.231 7.794 -0.8619 0.7820 1.9681 129DOPC C28 8621 6.790 3.038 7.765 0.7088 0.6668 0.1508 129DOPC H8R 8622 6.863 2.974 7.819 -1.3047 -1.1792 0.8287 129DOPC H8S 8623 6.834 3.061 7.666 -0.6428 1.0281 -0.3913 129DOPC C29 8624 6.654 2.974 7.746 -0.3497 -0.2967 -0.0109 129DOPC H9R 8625 6.606 2.957 7.843 -0.5289 0.3313 0.0124 129DOPC C210 8626 6.590 2.948 7.633 0.2245 -0.0463 -0.7442 129DOPC H10R 8627 6.485 2.920 7.648 -0.0835 0.0928 -2.4342 129DOPC C211 8628 6.642 2.957 7.488 0.1503 0.0258 0.1509 129DOPC H11R 8629 6.745 2.915 7.487 0.6444 1.0680 -2.7070 129DOPC H11S 8630 6.650 3.061 7.449 -1.2278 0.3788 0.7656 129DOPC C212 8631 6.557 2.866 7.401 -0.7998 -0.0780 0.6124 129DOPC H12R 8632 6.558 2.761 7.438 -0.7783 -0.8428 -1.4562 129DOPC H12S 8633 6.621 2.854 7.311 0.4166 -0.3620 1.4805 129DOPC C213 8634 6.419 2.920 7.363 -0.3919 0.4388 -0.1092 129DOPC H13R 8635 6.441 3.022 7.324 0.2629 -0.2190 -1.5211 129DOPC H13S 8636 6.360 2.939 7.456 -0.2447 -1.8300 0.4984 129DOPC C214 8637 6.346 2.829 7.262 0.1973 -0.4423 0.3369 129DOPC H14R 8638 6.331 2.727 7.304 0.0458 -1.7003 -2.5310 129DOPC H14S 8639 6.407 2.832 7.169 -1.7412 1.2099 -0.9588 129DOPC C215 8640 6.216 2.901 7.221 -1.0117 -0.1900 0.1080 129DOPC H15R 8641 6.239 3.008 7.202 -0.5685 -0.5433 -1.4521 129DOPC H15S 8642 6.155 2.891 7.313 -2.0209 -1.7183 -0.6865 129DOPC C216 8643 6.137 2.830 7.114 -0.8892 -0.0008 0.0818 129DOPC H16R 8644 6.045 2.892 7.105 -0.1542 1.0273 -0.5788 129DOPC H16S 8645 6.106 2.728 7.142 1.2894 -1.2259 -1.6081 129DOPC C217 8646 6.204 2.817 6.976 0.2269 -0.8505 -0.4084 129DOPC H17R 8647 6.298 2.758 6.979 0.5771 -0.4896 -2.6071 129DOPC H17S 8648 6.235 2.921 6.950 -0.6315 -0.2041 1.0733 129DOPC C218 8649 6.118 2.765 6.863 0.0681 -0.3026 0.7858 129DOPC H18R 8650 6.086 2.665 6.899 1.0668 -0.3247 1.6708 129DOPC H18S 8651 6.175 2.756 6.768 0.4269 2.5601 0.6408 129DOPC H18T 8652 6.033 2.836 6.863 0.9656 0.8179 0.5012 129DOPC C33 8653 7.005 2.558 8.246 -0.5644 -0.0567 0.2732 129DOPC H3X 8654 7.072 2.472 8.227 -2.1846 -1.2184 -0.3557 129DOPC H3Y 8655 7.058 2.648 8.283 -0.5961 -0.4329 1.2714 129DOPC C34 8656 6.960 2.610 8.112 0.0632 0.2471 0.0181 129DOPC H4X 8657 6.892 2.697 8.112 1.5681 1.4854 -1.5411 129DOPC H4Y 8658 6.906 2.525 8.066 3.0884 -1.2933 -1.0176 129DOPC C35 8659 7.077 2.617 8.014 -0.4755 -0.1125 0.0078 129DOPC H5X 8660 7.124 2.517 8.005 -1.0065 -0.4260 0.6486 129DOPC H5Y 8661 7.162 2.668 8.064 -0.8973 -0.9739 1.6551 129DOPC C36 8662 7.041 2.679 7.875 -0.7301 -0.0100 -1.0727 129DOPC H6X 8663 6.970 2.613 7.821 -1.4217 -2.8963 2.9433 129DOPC H6Y 8664 7.000 2.781 7.891 -0.0421 0.4920 -2.3699 129DOPC C37 8665 7.173 2.688 7.791 0.5571 0.1058 -0.7800 129DOPC H7X 8666 7.241 2.764 7.835 0.9820 -1.3781 1.2728 129DOPC H7Y 8667 7.228 2.592 7.801 1.4443 0.5995 -0.9000 129DOPC C38 8668 7.142 2.707 7.642 0.2522 0.0617 0.6464 129DOPC H8X 8669 7.078 2.623 7.608 1.4141 -0.1086 -1.2759 129DOPC H8Y 8670 7.239 2.695 7.588 0.8452 -0.1821 1.7367 129DOPC C39 8671 7.090 2.843 7.604 0.3179 0.1402 0.5294 129DOPC H9X 8672 7.086 2.907 7.693 1.9308 1.7504 -0.4797 129DOPC C310 8673 7.073 2.896 7.482 -0.8858 -0.5265 -0.0739 129DOPC H10X 8674 7.019 2.991 7.467 -1.2077 -0.4456 1.4289 129DOPC C311 8675 7.098 2.829 7.354 0.4181 0.2233 -0.3653 129DOPC H11X 8676 7.101 2.718 7.349 1.1167 0.2515 -0.5809 129DOPC H11Y 8677 7.196 2.856 7.309 -0.8520 -0.1332 -3.6358 129DOPC C312 8678 6.984 2.878 7.255 0.3291 0.2342 -0.6694 129DOPC H12X 8679 6.996 2.987 7.237 1.0612 0.2753 0.0568 129DOPC H12Y 8680 6.886 2.859 7.305 0.7435 1.0779 0.4929 129DOPC C313 8681 6.964 2.802 7.123 -0.0386 0.0529 0.2250 129DOPC H13X 8682 7.052 2.802 7.056 -0.8972 -0.6096 -0.9426 129DOPC H13Y 8683 6.968 2.695 7.153 0.9415 0.0820 0.2187 129DOPC C314 8684 6.837 2.851 7.043 -0.3612 0.5599 0.6616 129DOPC H14X 8685 6.743 2.833 7.100 -1.3469 -1.2641 -1.3883 129DOPC H14Y 8686 6.847 2.961 7.030 1.5237 0.1890 -1.6698 129DOPC C315 8687 6.829 2.779 6.908 -0.2335 0.1368 0.5420 129DOPC H15X 8688 6.932 2.786 6.867 0.3504 0.1232 1.9504 129DOPC H15Y 8689 6.759 2.831 6.839 0.1734 -0.1823 -0.1227 129DOPC C316 8690 6.786 2.627 6.908 -0.0090 -0.7196 -0.3956 129DOPC H16X 8691 6.835 2.571 6.990 -0.3746 -0.1292 0.2348 129DOPC H16Y 8692 6.680 2.607 6.934 0.2265 -0.4697 0.7945 129DOPC C317 8693 6.833 2.552 6.784 -0.3699 0.6521 0.4068 129DOPC H17X 8694 6.795 2.604 6.693 1.9588 -3.0873 -3.0557 129DOPC H17Y 8695 6.943 2.546 6.784 -0.4250 -1.1016 -1.1872 129DOPC C318 8696 6.766 2.411 6.799 0.3774 -0.6688 0.1539 129DOPC H18X 8697 6.811 2.343 6.723 0.0238 -1.1605 0.3861 129DOPC H18Y 8698 6.772 2.364 6.899 -0.4051 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130DOPC C11 8716 7.819 6.984 8.712 0.0367 0.9220 0.0986 130DOPC H11A 8717 7.921 6.948 8.687 -1.3915 -2.4534 -1.4970 130DOPC H11B 8718 7.756 6.986 8.620 -1.2364 -0.0393 0.9254 130DOPC P 8719 7.699 7.216 8.778 0.1609 -0.6350 -0.4625 130DOPC O13 8720 7.723 7.301 8.889 0.4271 -0.7248 0.5243 130DOPC O14 8721 7.575 7.142 8.782 -0.1994 0.1440 -0.2491 130DOPC O12 8722 7.826 7.117 8.773 -0.8139 0.1046 -0.5775 130DOPC O11 8723 7.703 7.305 8.644 0.1523 0.6753 0.3395 130DOPC C1 8724 7.800 7.282 8.539 0.2860 -0.3475 -0.2997 130DOPC HA 8725 7.870 7.197 8.558 0.9664 0.3640 0.4405 130DOPC HB 8726 7.864 7.372 8.530 -2.0561 1.4766 0.3462 130DOPC C2 8727 7.734 7.260 8.391 -0.3910 -0.6011 -0.1087 130DOPC HS 8728 7.666 7.348 8.390 1.0235 0.5334 0.4407 130DOPC O21 8729 7.672 7.132 8.385 -0.1607 0.1721 -0.4137 130DOPC C21 8730 7.572 7.125 8.303 -0.0851 0.3626 0.0649 130DOPC O22 8731 7.528 7.216 8.233 0.6766 -0.1787 -0.3845 130DOPC C22 8732 7.521 6.981 8.302 -0.6928 0.1399 -0.0383 130DOPC H2R 8733 7.435 6.972 8.372 -1.2299 0.9642 -0.5857 130DOPC H2S 8734 7.598 6.913 8.344 -1.9419 -0.5623 1.1853 130DOPC C3 8735 7.847 7.264 8.281 -0.1077 0.1324 -0.3133 130DOPC HX 8736 7.923 7.183 8.280 -0.8945 -0.6295 0.3860 130DOPC HY 8737 7.902 7.357 8.309 -1.3821 0.3821 1.5425 130DOPC O31 8738 7.784 7.287 8.154 -0.1438 0.0561 0.2451 130DOPC C31 8739 7.818 7.207 8.049 0.1300 -1.1051 0.0912 130DOPC O32 8740 7.888 7.109 8.063 -0.0934 -0.0159 0.4322 130DOPC C32 8741 7.760 7.253 7.917 -0.4664 0.0301 0.3244 130DOPC H2X 8742 7.844 7.310 7.871 0.4586 -0.8870 0.8515 130DOPC H2Y 8743 7.743 7.155 7.867 -2.9916 -0.9923 2.9199 130DOPC C23 8744 7.491 6.918 8.163 -0.0798 -0.5061 -0.2146 130DOPC H3R 8745 7.572 6.943 8.090 0.8463 -3.9376 -0.5545 130DOPC H3S 8746 7.398 6.968 8.129 0.8726 0.6323 -1.2385 130DOPC C24 8747 7.456 6.769 8.164 0.5029 -0.5289 -0.6114 130DOPC H4R 8748 7.381 6.754 8.244 0.5203 2.4685 0.0816 130DOPC H4S 8749 7.543 6.707 8.195 0.6619 0.3875 0.8847 130DOPC C25 8750 7.389 6.717 8.029 -0.2648 1.1168 -0.0285 130DOPC H5R 8751 7.306 6.788 8.009 -1.5399 0.2389 1.9210 130DOPC H5S 8752 7.344 6.617 8.048 -0.0187 1.2362 1.2528 130DOPC C26 8753 7.478 6.720 7.910 -0.5976 0.4351 0.5580 130DOPC H6R 8754 7.556 6.643 7.924 0.0130 0.6684 -1.3014 130DOPC H6S 8755 7.524 6.821 7.900 0.6310 -0.0358 1.2785 130DOPC C27 8756 7.424 6.670 7.773 -0.6795 -1.0237 0.4607 130DOPC H7R 8757 7.445 6.562 7.760 0.9541 -0.5803 -1.0869 130DOPC H7S 8758 7.486 6.725 7.699 0.4370 -0.1258 2.0009 130DOPC C28 8759 7.274 6.707 7.753 -0.1064 -0.8977 0.2086 130DOPC H8R 8760 7.288 6.817 7.756 0.3944 -0.9740 0.7132 130DOPC H8S 8761 7.211 6.673 7.837 -0.0510 -2.5804 -0.3981 130DOPC C29 8762 7.215 6.664 7.623 -0.5588 -0.1633 -0.6493 130DOPC H9R 8763 7.197 6.555 7.622 -1.7821 0.0041 0.6764 130DOPC C210 8764 7.181 6.735 7.516 0.6075 -0.2885 0.3932 130DOPC H10R 8765 7.125 6.677 7.440 0.9148 0.8448 -0.7368 130DOPC C211 8766 7.175 6.888 7.503 0.1549 0.4333 0.0473 130DOPC H11R 8767 7.262 6.933 7.450 1.2545 2.8933 3.4897 130DOPC H11S 8768 7.191 6.921 7.608 -1.6588 -0.7004 0.7373 130DOPC C212 8769 7.040 6.948 7.448 -0.8097 0.1957 -0.1117 130DOPC H12R 8770 7.050 7.057 7.463 -0.5932 0.0441 0.9275 130DOPC H12S 8771 6.953 6.912 7.506 0.5111 -3.0688 0.0657 130DOPC C213 8772 7.001 6.917 7.303 0.6319 0.1406 0.0037 130DOPC H13R 8773 6.996 6.807 7.296 -0.2742 0.1915 -0.1763 130DOPC H13S 8774 7.074 6.960 7.230 0.0375 -0.1209 -0.7629 130DOPC C214 8775 6.860 6.963 7.267 0.2051 0.0446 -0.4126 130DOPC H14R 8776 6.848 7.068 7.301 -0.3489 -0.0702 -0.2526 130DOPC H14S 8777 6.784 6.907 7.325 -0.9483 0.6577 -1.2993 130DOPC C215 8778 6.834 6.951 7.119 0.0780 -0.1699 -0.3442 130DOPC H15R 8779 6.869 6.848 7.095 0.7597 -0.3974 1.5033 130DOPC H15S 8780 6.894 7.026 7.063 -0.2128 1.3706 1.3054 130DOPC C216 8781 6.688 6.961 7.093 -0.4876 -0.3248 -0.7553 130DOPC H16R 8782 6.648 7.063 7.112 0.2162 0.1984 -1.9565 130DOPC H16S 8783 6.639 6.889 7.163 -0.0718 -0.3890 -0.5295 130DOPC C217 8784 6.652 6.919 6.953 -0.9777 0.6913 -0.3839 130DOPC H17R 8785 6.695 6.820 6.927 1.1095 1.0789 1.3826 130DOPC H17S 8786 6.708 6.991 6.890 0.5651 -0.7837 -0.7545 130DOPC C218 8787 6.509 6.932 6.916 -0.5733 -0.0035 -0.3431 130DOPC H18R 8788 6.451 6.856 6.973 0.7636 -0.9134 -0.1434 130DOPC H18S 8789 6.490 6.925 6.807 -0.1707 2.3428 -0.6015 130DOPC H18T 8790 6.474 7.034 6.943 -0.2857 -0.1250 0.5339 130DOPC C33 8791 7.635 7.343 7.917 0.3526 0.2552 -0.2014 130DOPC H3X 8792 7.623 7.410 8.005 -2.3731 -0.7319 0.2530 130DOPC H3Y 8793 7.553 7.269 7.916 -1.1136 1.7716 -2.5092 130DOPC C34 8794 7.619 7.431 7.788 -0.3037 -0.2676 0.4309 130DOPC H4X 8795 7.705 7.501 7.791 0.1702 -0.8680 1.5030 130DOPC H4Y 8796 7.533 7.497 7.813 1.5249 1.8754 1.4433 130DOPC C35 8797 7.622 7.360 7.657 -0.1615 0.1308 0.0002 130DOPC H5X 8798 7.526 7.307 7.637 -0.0364 -0.4159 0.7878 130DOPC H5Y 8799 7.712 7.295 7.653 -1.3371 -1.5684 -0.1788 130DOPC C36 8800 7.631 7.467 7.544 -0.3574 0.4479 0.0213 130DOPC H6X 8801 7.558 7.549 7.563 0.7121 1.2227 0.9730 130DOPC H6Y 8802 7.734 7.509 7.548 -0.0477 -0.2196 -0.6710 130DOPC C37 8803 7.619 7.411 7.398 -0.5693 -0.9637 -0.4659 130DOPC H7X 8804 7.688 7.324 7.386 0.4210 -0.2232 -0.3038 130DOPC H7Y 8805 7.514 7.376 7.398 -0.1657 -2.2851 0.5239 130DOPC C38 8806 7.636 7.514 7.291 0.1158 -0.1941 0.5165 130DOPC H8X 8807 7.743 7.547 7.289 -0.1816 0.9646 1.8992 130DOPC H8Y 8808 7.572 7.595 7.332 2.2099 0.3961 2.8964 130DOPC C39 8809 7.587 7.462 7.159 -0.4911 -0.8318 0.0367 130DOPC H9X 8810 7.532 7.367 7.169 -1.7292 -0.0481 0.9169 130DOPC C310 8811 7.612 7.521 7.038 0.4405 -0.3024 -0.5791 130DOPC H10X 8812 7.580 7.481 6.941 0.2986 -0.3480 -0.5141 130DOPC C311 8813 7.693 7.646 7.012 0.4469 0.8319 0.2931 130DOPC H11X 8814 7.733 7.686 7.107 -0.1263 -1.6364 1.6414 130DOPC H11Y 8815 7.630 7.721 6.959 0.2057 -0.2901 -1.0762 130DOPC C312 8816 7.808 7.610 6.921 0.3125 0.5027 0.2014 130DOPC H12X 8817 7.880 7.530 6.951 -0.9108 -0.4500 0.6901 130DOPC H12Y 8818 7.866 7.705 6.923 -0.1776 0.8022 2.4012 130DOPC C313 8819 7.777 7.583 6.773 0.2123 -0.7922 -0.3700 130DOPC H13X 8820 7.676 7.540 6.763 -0.7317 0.7967 1.5539 130DOPC H13Y 8821 7.780 7.685 6.727 1.2155 0.2072 1.7771 130DOPC C314 8822 7.865 7.489 6.692 -0.0724 -0.0564 -0.6824 130DOPC H14X 8823 7.878 7.387 6.735 3.7144 0.0817 -1.1962 130DOPC H14Y 8824 7.817 7.470 6.594 -1.6427 -1.2327 0.2680 130DOPC C315 8825 8.006 7.551 6.663 0.1722 0.8069 0.1581 130DOPC H15X 8826 8.051 7.575 6.762 1.0271 -2.7794 0.7753 130DOPC H15Y 8827 8.006 7.648 6.608 -1.6453 -0.0059 -1.3787 130DOPC C316 8828 8.104 7.445 6.595 -0.9373 0.1929 -0.3061 130DOPC H16X 8829 8.104 7.353 6.658 1.9958 0.4150 0.1744 130DOPC H16Y 8830 8.070 7.420 6.493 -0.2092 0.0799 -0.5195 130DOPC C317 8831 8.253 7.480 6.583 -0.3784 0.1738 0.6128 130DOPC H17X 8832 8.283 7.549 6.502 -1.1538 1.7978 1.6630 130DOPC H17Y 8833 8.300 7.520 6.675 -0.7830 0.4171 0.7121 130DOPC C318 8834 8.327 7.347 6.547 0.6293 -0.0769 1.1137 130DOPC H18X 8835 8.436 7.358 6.530 0.3999 0.1430 -0.3550 130DOPC H18Y 8836 8.320 7.273 6.629 0.2272 -1.6099 -0.2397 130DOPC H18Z 8837 8.267 7.293 6.470 -0.0920 2.0351 0.1128 131DOPC N 8838 6.122 7.913 9.182 0.6201 0.0526 -0.0673 131DOPC C12 8839 6.138 7.881 9.028 -0.3871 -0.0125 -0.5556 131DOPC H12A 8840 6.077 7.947 8.968 0.7137 1.7016 0.1349 131DOPC H12B 8841 6.102 7.780 9.017 -0.1706 -0.0757 -0.6869 131DOPC C13 8842 5.985 7.862 9.217 -0.1132 -0.8581 -0.2351 131DOPC H13A 8843 5.975 7.756 9.199 -0.0320 -1.1174 1.0995 131DOPC H13B 8844 5.964 7.877 9.322 -2.8510 -0.4380 -0.7672 131DOPC H13C 8845 5.909 7.910 9.157 1.1164 -0.2631 -1.3885 131DOPC C14 8846 6.132 8.064 9.209 -0.1498 0.6253 0.3584 131DOPC H14A 8847 6.229 8.101 9.181 -0.1997 0.5815 0.1237 131DOPC H14B 8848 6.064 8.118 9.143 0.5906 -0.4021 -1.3141 131DOPC H14C 8849 6.125 8.083 9.315 1.0341 1.7193 0.2618 131DOPC C15 8850 6.224 7.837 9.260 1.0201 0.2110 0.1581 131DOPC H15A 8851 6.222 7.731 9.243 1.4282 -0.0993 1.8871 131DOPC H15B 8852 6.220 7.864 9.365 0.4068 2.1478 -0.3176 131DOPC H15C 8853 6.322 7.867 9.228 0.0079 2.4441 -1.1041 131DOPC C11 8854 6.285 7.877 8.975 -1.5018 0.3171 -0.0364 131DOPC H11A 8855 6.350 7.807 9.031 -1.1832 2.2811 2.2219 131DOPC H11B 8856 6.295 7.854 8.867 1.3813 1.2123 -0.0330 131DOPC P 8857 6.317 8.125 8.911 -0.0688 -0.2209 0.3417 131DOPC O13 8858 6.430 8.221 8.919 0.5020 0.3536 -0.3050 131DOPC O14 8859 6.183 8.177 8.940 0.5267 -0.3009 0.1206 131DOPC O12 8860 6.347 7.997 9.002 0.0408 -0.2864 -0.0978 131DOPC O11 8861 6.328 8.069 8.764 0.3077 0.0964 0.1755 131DOPC C1 8862 6.212 8.042 8.688 1.0522 1.0021 -0.3315 131DOPC HA 8863 6.130 8.004 8.753 2.1971 -1.9006 -0.4776 131DOPC HB 8864 6.232 7.955 8.622 -1.0819 -1.9910 2.6365 131DOPC C2 8865 6.161 8.166 8.615 -0.3857 -0.4276 -0.7394 131DOPC HS 8866 6.169 8.246 8.692 2.2976 0.0734 -1.4258 131DOPC O21 8867 6.031 8.138 8.572 0.2407 -0.3290 0.2921 131DOPC C21 8868 5.967 8.243 8.526 -0.1826 -0.0609 0.6948 131DOPC O22 8869 6.006 8.357 8.504 -0.3505 -0.4586 0.2072 131DOPC C22 8870 5.825 8.203 8.494 0.1429 -0.5626 0.5534 131DOPC H2R 8871 5.759 8.237 8.576 -2.0803 -1.0633 -0.9488 131DOPC H2S 8872 5.819 8.094 8.478 -1.0087 -0.2339 -1.8054 131DOPC C3 8873 6.264 8.199 8.505 0.4166 0.3341 -0.1716 131DOPC HX 8874 6.369 8.198 8.543 1.5088 -0.6802 -2.9577 131DOPC HY 8875 6.240 8.303 8.474 -1.1515 -0.3878 -1.4867 131DOPC O31 8876 6.244 8.101 8.398 0.1979 -0.2792 0.8531 131DOPC C31 8877 6.352 8.039 8.355 -0.2273 -0.1016 -0.6407 131DOPC O32 8878 6.461 8.037 8.405 0.5924 0.2192 -0.2287 131DOPC C32 8879 6.305 7.964 8.227 -0.2304 -0.6818 0.5201 131DOPC H2X 8880 6.388 7.900 8.190 0.9606 1.4667 -0.7449 131DOPC H2Y 8881 6.209 7.911 8.244 -1.6085 1.2837 -0.6528 131DOPC C23 8882 5.769 8.281 8.367 -1.1903 0.2682 0.2219 131DOPC H3R 8883 5.798 8.388 8.372 -0.1407 -0.0653 2.3983 131DOPC H3S 8884 5.659 8.281 8.385 -1.2822 0.6466 -0.3162 131DOPC C24 8885 5.793 8.216 8.228 0.4907 0.3455 -0.3389 131DOPC H4R 8886 5.705 8.234 8.162 -0.4198 0.2041 0.7934 131DOPC H4S 8887 5.812 8.106 8.227 -0.4000 0.1816 -0.7989 131DOPC C25 8888 5.920 8.272 8.165 0.1183 0.2122 -0.6458 131DOPC H5R 8889 6.012 8.251 8.224 0.5660 0.2708 -1.3133 131DOPC H5S 8890 5.903 8.381 8.155 -3.4557 -0.1975 -0.2830 131DOPC C26 8891 5.947 8.226 8.020 0.0478 0.7375 -0.9432 131DOPC H6R 8892 6.011 8.136 8.021 0.1968 0.7972 1.3551 131DOPC H6S 8893 6.010 8.309 7.981 1.2879 0.1145 -0.3364 131DOPC C27 8894 5.823 8.210 7.926 -0.2289 0.8381 -0.3227 131DOPC H7R 8895 5.771 8.307 7.938 0.9327 1.5702 -0.9821 131DOPC H7S 8896 5.758 8.133 7.973 1.1561 0.9224 1.8456 131DOPC C28 8897 5.841 8.170 7.776 -0.0814 0.2423 -0.7346 131DOPC H8R 8898 5.739 8.160 7.735 0.1449 0.5973 -1.3934 131DOPC H8S 8899 5.886 8.069 7.790 -2.2749 -0.5990 0.8400 131DOPC C29 8900 5.930 8.263 7.705 0.9481 0.1964 0.5981 131DOPC H9R 8901 5.912 8.368 7.731 0.3452 -0.1655 1.7049 131DOPC C210 8902 6.009 8.221 7.598 0.6169 0.1168 0.0729 131DOPC H10R 8903 6.061 8.299 7.540 0.3162 0.2975 0.0469 131DOPC C211 8904 6.024 8.079 7.549 -0.5810 0.2506 -0.2174 131DOPC H11R 8905 5.992 8.017 7.636 0.7137 1.5909 1.2918 131DOPC H11S 8906 6.132 8.053 7.541 0.1061 1.8916 2.3898 131DOPC C212 8907 5.954 8.059 7.415 0.0336 -0.5498 -0.5292 131DOPC H12R 8908 5.851 8.101 7.403 0.9711 1.2701 -3.2787 131DOPC H12S 8909 5.949 7.948 7.406 1.1884 -0.5484 -1.4213 131DOPC C213 8910 6.035 8.103 7.289 -0.1277 -0.1288 0.1205 131DOPC H13R 8911 6.141 8.128 7.313 -0.3214 0.4144 0.4329 131DOPC H13S 8912 5.991 8.197 7.251 1.2226 -0.6065 -2.9551 131DOPC C214 8913 6.041 7.999 7.181 -0.0422 0.0376 0.1158 131DOPC H14R 8914 5.935 7.987 7.152 0.7208 -1.4559 -2.3700 131DOPC H14S 8915 6.062 7.895 7.213 -1.5569 -0.8788 -1.7014 131DOPC C215 8916 6.133 8.039 7.069 0.8134 0.2070 0.6932 131DOPC H15R 8917 6.157 7.962 6.993 0.2439 0.8557 -0.1567 131DOPC H15S 8918 6.224 8.064 7.127 1.1343 -1.3974 0.9198 131DOPC C216 8919 6.088 8.168 6.997 0.3787 -0.5958 0.6979 131DOPC H16R 8920 6.056 8.247 7.068 2.8339 0.3403 0.8686 131DOPC H16S 8921 5.996 8.145 6.938 1.2017 0.9718 -1.3186 131DOPC C217 8922 6.186 8.237 6.905 0.5008 -0.1901 -0.2180 131DOPC H17R 8923 6.275 8.248 6.971 0.5261 -0.2076 -0.2490 131DOPC H17S 8924 6.164 8.344 6.886 1.9519 0.4824 1.5659 131DOPC C218 8925 6.232 8.170 6.779 0.4038 0.2983 -0.0571 131DOPC H18R 8926 6.278 8.071 6.797 0.8669 0.7092 1.0814 131DOPC H18S 8927 6.300 8.244 6.731 -0.7353 1.1581 -0.3747 131DOPC H18T 8928 6.149 8.166 6.705 1.3306 -1.2988 -1.0657 131DOPC C33 8929 6.282 8.073 8.112 -0.3244 -0.2141 0.5632 131DOPC H3X 8930 6.255 8.175 8.148 3.6984 1.1086 0.2766 131DOPC H3Y 8931 6.198 8.024 8.058 1.7970 -3.2890 -0.2529 131DOPC C34 8932 6.411 8.077 8.025 0.5068 -0.5361 0.3103 131DOPC H4X 8933 6.437 7.977 7.983 0.4104 -0.8305 0.9492 131DOPC H4Y 8934 6.495 8.114 8.087 0.3562 -0.0241 0.2171 131DOPC C35 8935 6.396 8.183 7.914 -0.2503 0.1632 0.3352 131DOPC H5X 8936 6.403 8.284 7.960 0.8657 -0.7266 2.2570 131DOPC H5Y 8937 6.299 8.165 7.863 -1.3119 2.3821 1.4275 131DOPC C36 8938 6.511 8.171 7.813 0.4123 0.1712 -0.1364 131DOPC H6X 8939 6.604 8.174 7.874 -0.4194 -1.7168 1.3277 131DOPC H6Y 8940 6.523 8.069 7.771 1.6563 -0.6380 1.9948 131DOPC C37 8941 6.523 8.272 7.697 -0.7055 -0.6099 0.4786 131DOPC H7X 8942 6.502 8.366 7.752 -1.2919 -0.8369 0.6526 131DOPC H7Y 8943 6.627 8.263 7.658 -0.9120 0.3730 -0.3188 131DOPC C38 8944 6.421 8.252 7.579 -0.5930 0.5877 0.4449 131DOPC H8X 8945 6.402 8.338 7.512 1.7149 1.5571 0.9450 131DOPC H8Y 8946 6.323 8.236 7.630 -0.2864 1.0776 1.1955 131DOPC C39 8947 6.465 8.127 7.502 0.4525 0.1516 0.8029 131DOPC H9X 8948 6.432 8.037 7.556 1.4413 -1.5768 -1.3497 131DOPC C310 8949 6.561 8.123 7.406 -0.6764 -0.4100 -0.1296 131DOPC H10X 8950 6.576 8.026 7.357 -0.2345 -1.6035 2.2288 131DOPC C311 8951 6.617 8.242 7.338 0.8460 0.2951 -0.3066 131DOPC H11X 8952 6.728 8.245 7.335 0.8498 0.4139 -0.1181 131DOPC H11Y 8953 6.594 8.339 7.388 1.6305 0.2884 0.0854 131DOPC C312 8954 6.567 8.249 7.197 -0.3639 -0.3547 0.2311 131DOPC H12X 8955 6.461 8.278 7.209 0.0905 1.4043 0.1886 131DOPC H12Y 8956 6.581 8.152 7.145 1.4471 0.2467 -0.4738 131DOPC C313 8957 6.642 8.360 7.118 0.3092 -0.1346 0.2365 131DOPC H13X 8958 6.646 8.449 7.185 0.8356 -1.6548 2.3465 131DOPC H13Y 8959 6.751 8.342 7.107 0.3270 -0.4366 0.8510 131DOPC C314 8960 6.580 8.394 6.991 -0.3290 -0.7579 0.4121 131DOPC H14X 8961 6.596 8.317 6.913 -1.6337 0.3326 -1.0067 131DOPC H14Y 8962 6.470 8.408 7.004 -1.2510 -2.7951 -3.6097 131DOPC C315 8963 6.627 8.533 6.926 -0.4535 -0.2303 0.5755 131DOPC H15X 8964 6.738 8.528 6.922 -0.4861 -0.2596 -0.7851 131DOPC H15Y 8965 6.576 8.610 6.988 -1.4950 -0.7003 0.3243 131DOPC C316 8966 6.582 8.552 6.781 -0.4689 -0.2176 0.0902 131DOPC H16X 8967 6.627 8.461 6.735 -0.3656 -0.2471 0.2469 131DOPC H16Y 8968 6.471 8.551 6.782 -0.5002 -2.4168 1.7516 131DOPC C317 8969 6.631 8.680 6.709 1.0262 -0.8380 -0.1980 131DOPC H17X 8970 6.598 8.758 6.781 -0.5230 -0.7558 -0.9701 131DOPC H17Y 8971 6.741 8.689 6.696 0.8969 -1.5823 -2.1058 131DOPC C318 8972 6.568 8.701 6.581 0.4354 -0.0547 0.7969 131DOPC H18X 8973 6.601 8.802 6.548 1.0937 -0.2751 0.7662 131DOPC H18Y 8974 6.620 8.633 6.510 1.8098 0.9010 0.8503 131DOPC H18Z 8975 6.458 8.687 6.577 0.3554 0.4824 1.0522 132DOPC N 8976 1.301 4.989 8.870 -0.0939 0.1238 0.3090 132DOPC C12 8977 1.438 5.043 8.903 0.3102 0.1930 -0.0289 132DOPC H12A 8978 1.462 5.007 9.002 -1.8652 -1.0637 0.1167 132DOPC H12B 8979 1.438 5.150 8.890 -0.4788 0.3637 1.2772 132DOPC C13 8980 1.296 4.970 8.723 0.5126 0.2565 -0.1192 132DOPC H13A 8981 1.199 4.942 8.683 -0.0023 1.2847 0.3786 132DOPC H13B 8982 1.318 5.058 8.664 0.7004 0.0604 -0.3463 132DOPC H13C 8983 1.370 4.899 8.688 1.6157 1.0351 0.5649 132DOPC C14 8984 1.199 5.090 8.909 -0.2696 -0.3720 -1.1581 132DOPC H14A 8985 1.227 5.187 8.871 -1.8729 0.8153 0.4881 132DOPC H14B 8986 1.099 5.078 8.869 -1.2422 -1.3348 1.3568 132DOPC H14C 8987 1.192 5.105 9.016 0.6024 2.3722 -1.4101 132DOPC C15 8988 1.280 4.862 8.945 0.2593 -0.1669 -0.6044 132DOPC H15A 8989 1.352 4.784 8.924 1.0268 0.6761 -1.1906 132DOPC H15B 8990 1.187 4.815 8.918 -0.7451 1.2961 0.2102 132DOPC H15C 8991 1.269 4.874 9.052 -0.2788 0.9274 -0.7707 132DOPC C11 8992 1.555 4.996 8.805 0.0847 0.5076 -0.0103 132DOPC H11A 8993 1.540 5.040 8.705 -2.0246 -1.2041 -0.5198 132DOPC H11B 8994 1.653 5.035 8.839 -0.0213 0.3305 0.5126 132DOPC P 8995 1.596 4.777 8.662 -0.2308 0.1192 -0.3509 132DOPC O13 8996 1.544 4.640 8.681 -0.1531 -0.6451 -1.0645 132DOPC O14 8997 1.743 4.786 8.639 -0.1360 0.3339 0.7744 132DOPC O12 8998 1.564 4.850 8.796 -0.3407 -0.3983 0.3094 132DOPC O11 8999 1.506 4.853 8.552 0.2499 -0.0150 -0.3908 132DOPC C1 9000 1.419 4.792 8.463 0.0428 0.2613 -0.0210 132DOPC HA 9001 1.321 4.844 8.451 -0.9427 -1.6242 -0.4864 132DOPC HB 9002 1.399 4.687 8.491 -3.2594 1.2949 2.1421 132DOPC C2 9003 1.497 4.799 8.326 -0.3553 -0.8399 -0.2431 132DOPC HS 9004 1.419 4.781 8.249 0.3610 -1.8391 -0.7620 132DOPC O21 9005 1.605 4.691 8.321 0.1956 0.7937 0.6893 132DOPC C21 9006 1.566 4.574 8.266 -0.3178 -0.2672 0.7884 132DOPC O22 9007 1.449 4.544 8.243 0.2318 -0.1951 -0.3169 132DOPC C22 9008 1.686 4.482 8.248 -0.3303 0.2367 0.7565 132DOPC H2R 9009 1.636 4.384 8.265 1.6217 -0.7540 1.0457 132DOPC H2S 9010 1.752 4.510 8.334 -2.8293 -0.6649 3.1120 132DOPC C3 9011 1.560 4.933 8.296 0.1189 0.2592 0.6799 132DOPC HX 9012 1.622 4.960 8.384 -0.0933 0.8365 0.6508 132DOPC HY 9013 1.477 5.006 8.297 -0.0994 0.0259 0.1904 132DOPC O31 9014 1.637 4.943 8.174 0.2762 0.4961 -0.3324 132DOPC C31 9015 1.575 4.992 8.065 -0.2546 -0.0257 0.1250 132DOPC O32 9016 1.462 5.038 8.066 0.2822 -0.2515 0.0648 132DOPC C32 9017 1.662 5.011 7.950 0.3537 0.1787 -0.4169 132DOPC H2X 9018 1.653 4.916 7.893 0.3206 0.6220 -1.1618 132DOPC H2Y 9019 1.634 5.102 7.893 3.0182 0.9965 -0.5271 132DOPC C23 9020 1.734 4.497 8.107 -0.4736 -0.1120 -0.1547 132DOPC H3R 9021 1.701 4.591 8.058 -0.6431 0.0648 0.2954 132DOPC H3S 9022 1.704 4.410 8.046 2.3463 -1.1883 -0.1377 132DOPC C24 9023 1.891 4.501 8.104 0.7282 0.5646 0.7981 132DOPC H4R 9024 1.909 4.392 8.097 0.3623 0.3578 2.5682 132DOPC H4S 9025 1.932 4.545 8.197 -0.6237 0.3992 1.4938 132DOPC C25 9026 1.955 4.585 7.991 0.3323 0.3462 -0.4531 132DOPC H5R 9027 2.064 4.570 8.002 0.3408 -0.8082 -1.8672 132DOPC H5S 9028 1.918 4.690 7.990 -0.3918 0.1093 -1.7277 132DOPC C26 9029 1.919 4.522 7.851 -0.1026 -0.1791 0.1420 132DOPC H6R 9030 1.808 4.523 7.862 0.1306 0.6778 3.2427 132DOPC H6S 9031 1.948 4.415 7.854 1.0768 0.1480 0.7453 132DOPC C27 9032 1.972 4.624 7.749 0.1719 -0.7191 -0.9332 132DOPC H7R 9033 2.075 4.650 7.780 1.0973 -3.1669 -1.6783 132DOPC H7S 9034 1.908 4.712 7.768 0.1389 -0.9219 -0.0671 132DOPC C28 9035 1.987 4.583 7.600 0.5066 -0.5821 -0.3574 132DOPC H8R 9036 2.036 4.483 7.602 0.2406 -0.7093 0.0852 132DOPC H8S 9037 2.049 4.658 7.546 1.2879 -1.4806 -0.7323 132DOPC C29 9038 1.853 4.569 7.535 -0.3190 -0.9010 0.2757 132DOPC H9R 9039 1.808 4.470 7.553 1.6307 -1.9882 -0.4651 132DOPC C210 9040 1.781 4.661 7.478 0.0464 0.4243 0.3721 132DOPC H10R 9041 1.678 4.632 7.455 0.5798 -0.3923 -1.1153 132DOPC C211 9042 1.823 4.798 7.443 0.1292 -0.1026 0.2031 132DOPC H11R 9043 1.802 4.815 7.335 0.3530 0.0404 0.1817 132DOPC H11S 9044 1.932 4.817 7.450 -0.1308 1.6773 -0.0378 132DOPC C212 9045 1.761 4.920 7.510 0.1176 0.2630 0.1868 132DOPC H12R 9046 1.803 5.017 7.478 0.0227 0.5032 0.7763 132DOPC H12S 9047 1.772 4.907 7.620 0.2395 1.4176 0.3227 132DOPC C213 9048 1.603 4.929 7.486 -0.1980 -0.5765 0.1922 132DOPC H13R 9049 1.573 4.835 7.435 0.0892 -1.2854 1.2915 132DOPC H13S 9050 1.580 5.020 7.427 -1.4726 1.9130 4.1257 132DOPC C214 9051 1.512 4.931 7.609 0.2145 0.8660 0.2607 132DOPC H14R 9052 1.527 5.016 7.679 0.0445 0.6313 0.5848 132DOPC H14S 9053 1.527 4.832 7.659 0.2226 0.8730 0.2722 132DOPC C215 9054 1.364 4.941 7.562 0.4775 0.7134 -0.2024 132DOPC H15R 9055 1.356 4.875 7.473 1.0867 -0.6724 0.7317 132DOPC H15S 9056 1.340 5.046 7.536 1.3869 0.5971 -1.6228 132DOPC C216 9057 1.262 4.899 7.666 0.6427 -0.6179 -0.4304 132DOPC H16R 9058 1.283 4.968 7.751 -0.5336 -2.0856 1.1266 132DOPC H16S 9059 1.293 4.798 7.700 0.8688 -0.7396 -1.0029 132DOPC C217 9060 1.115 4.902 7.630 0.3750 -0.6906 0.4406 132DOPC H17R 9061 1.087 4.821 7.560 1.5094 -1.6540 1.0774 132DOPC H17S 9062 1.093 4.996 7.574 0.2367 -0.8188 0.2773 132DOPC C218 9063 1.024 4.909 7.750 0.0464 0.4108 0.2099 132DOPC H18R 9064 1.022 5.009 7.799 -1.4259 0.5945 -0.1583 132DOPC H18S 9065 1.048 4.835 7.829 0.6631 0.5329 0.1386 132DOPC H18T 9066 0.917 4.885 7.729 0.3633 -0.9288 0.0481 132DOPC C33 9067 1.813 5.023 7.980 0.1930 0.9293 -0.8074 132DOPC H3X 9068 1.837 4.939 8.048 -0.5733 1.9485 0.7973 132DOPC H3Y 9069 1.828 5.119 8.034 -1.3672 1.8668 -1.9601 132DOPC C34 9070 1.906 5.015 7.861 0.1800 0.3656 -0.2449 132DOPC H4X 9071 1.881 5.095 7.787 -2.3771 0.0235 0.1641 132DOPC H4Y 9072 1.902 4.916 7.810 3.4491 0.6167 -1.2600 132DOPC C35 9073 2.052 5.029 7.897 -0.0439 -0.0862 -0.6397 132DOPC H5X 9074 2.092 4.934 7.936 -1.7465 -0.2380 0.8889 132DOPC H5Y 9075 2.061 5.111 7.971 0.3719 0.0638 -0.8563 132DOPC C36 9076 2.148 5.076 7.785 0.8759 -0.2945 -0.0722 132DOPC H6X 9077 2.117 5.172 7.738 -0.8816 -1.1148 -0.6497 132DOPC H6Y 9078 2.245 5.093 7.838 1.6822 0.3188 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4.689 6.741 1.8623 -1.9175 -1.2218 133DOPC N 9114 3.730 2.076 8.926 -0.3945 0.4478 0.2123 133DOPC C12 9115 3.717 1.988 8.804 -0.1493 -0.1305 0.0093 133DOPC H12A 9116 3.617 1.950 8.788 0.7291 -2.7598 0.2550 133DOPC H12B 9117 3.787 1.906 8.810 0.9842 0.8246 0.1537 133DOPC C13 9118 3.870 2.132 8.945 -0.2964 -0.8076 -0.7862 133DOPC H13A 9119 3.876 2.183 9.040 -1.6113 -2.6605 0.3597 133DOPC H13B 9120 3.951 2.061 8.937 0.3991 -0.5738 2.7387 133DOPC H13C 9121 3.899 2.198 8.864 0.1272 -0.1096 -0.0860 133DOPC C14 9122 3.712 1.984 9.051 0.9329 0.0616 0.2046 133DOPC H14A 9123 3.793 1.914 9.063 1.1281 0.2236 -0.1480 133DOPC H14B 9124 3.723 2.040 9.143 1.1154 0.0780 0.1725 133DOPC H14C 9125 3.616 1.936 9.037 1.0198 0.5217 -2.5255 133DOPC C15 9126 3.631 2.182 8.919 0.3125 0.3977 -0.2483 133DOPC H15A 9127 3.629 2.235 9.013 0.0365 -0.7331 0.4025 133DOPC H15B 9128 3.533 2.137 8.914 0.3963 0.1508 0.3375 133DOPC H15C 9129 3.651 2.246 8.834 0.7372 0.4663 -0.0997 133DOPC C11 9130 3.758 2.050 8.665 -0.2358 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9148 3.277 2.216 8.160 1.6375 -1.5846 -0.4764 133DOPC C3 9149 3.684 1.997 8.154 -0.4111 0.7569 -0.2406 133DOPC HX 9150 3.619 1.926 8.209 0.6514 0.6884 0.9978 133DOPC HY 9151 3.789 1.971 8.182 -1.1806 1.0352 3.4803 133DOPC O31 9152 3.669 1.994 8.017 -0.1624 -0.1676 -0.4037 133DOPC C31 9153 3.551 1.952 7.972 -0.2127 -0.5213 -0.0425 133DOPC O32 9154 3.461 1.902 8.037 -0.4067 0.2494 -0.0125 133DOPC C32 9155 3.544 1.964 7.820 -0.2200 0.4589 0.1937 133DOPC H2X 9156 3.569 2.070 7.795 0.9045 0.4980 1.3462 133DOPC H2Y 9157 3.633 1.923 7.767 0.1105 3.9892 -2.3881 133DOPC C23 9158 3.294 2.454 8.134 -0.0868 -0.3227 0.2543 133DOPC H3R 9159 3.361 2.537 8.164 0.4373 -0.8583 0.6162 133DOPC H3S 9160 3.189 2.472 8.167 -0.9226 -2.0418 -1.2735 133DOPC C24 9161 3.303 2.448 7.976 0.2888 0.0410 0.5205 133DOPC H4R 9162 3.409 2.442 7.943 0.0607 -1.7095 0.0206 133DOPC H4S 9163 3.260 2.544 7.939 -0.1616 -0.7721 -1.1387 133DOPC C25 9164 3.238 2.324 7.915 0.3478 -0.1051 1.0732 133DOPC H5R 9165 3.139 2.295 7.957 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0.6249 133DOPC C212 9183 3.199 2.598 7.408 -0.0115 -0.2195 0.1839 133DOPC H12R 9184 3.141 2.565 7.497 -1.1346 -2.0018 -1.1535 133DOPC H12S 9185 3.133 2.664 7.347 1.0589 -1.0627 -1.9993 133DOPC C213 9186 3.327 2.665 7.445 -0.2502 -0.7994 -0.4624 133DOPC H13R 9187 3.378 2.685 7.349 1.2957 0.6643 0.6101 133DOPC H13S 9188 3.392 2.601 7.508 1.7706 1.1647 -0.4126 133DOPC C214 9189 3.307 2.807 7.507 0.5638 -0.7749 0.1426 133DOPC H14R 9190 3.254 2.881 7.443 0.1040 -0.0058 1.3497 133DOPC H14S 9191 3.409 2.842 7.535 -0.2377 0.5256 1.6573 133DOPC C215 9192 3.231 2.787 7.638 -0.1969 0.1838 0.0832 133DOPC H15R 9193 3.273 2.707 7.703 -1.2340 -1.0727 -0.7264 133DOPC H15S 9194 3.127 2.758 7.612 -0.7364 0.6221 1.6424 133DOPC C216 9195 3.231 2.910 7.732 0.8438 -0.3452 -0.0901 133DOPC H16R 9196 3.173 2.988 7.679 -0.1897 -2.1018 -1.6537 133DOPC H16S 9197 3.334 2.944 7.756 0.4109 0.3140 0.8969 133DOPC C217 9198 3.167 2.875 7.868 -0.4226 0.6510 -0.2322 133DOPC H17R 9199 3.219 2.789 7.914 -1.0161 0.3190 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9217 3.188 1.728 7.341 0.2317 -0.5508 0.6129 133DOPC H7X 9218 3.178 1.626 7.384 0.9141 -0.6928 0.4452 133DOPC H7Y 9219 3.108 1.799 7.371 0.3344 1.4500 -3.1823 133DOPC C38 9220 3.193 1.696 7.186 0.1787 0.2718 0.4946 133DOPC H8X 9221 3.258 1.608 7.167 0.2363 0.8575 -2.5650 133DOPC H8Y 9222 3.236 1.785 7.135 -0.9760 0.1445 -0.7893 133DOPC C39 9223 3.059 1.670 7.113 -0.0155 -0.6822 -0.3240 133DOPC H9X 9224 2.982 1.748 7.117 1.6273 1.0149 -0.3421 133DOPC C310 9225 3.035 1.570 7.027 0.2760 -0.1019 -0.0767 133DOPC H10X 9226 2.930 1.562 6.994 0.8098 -0.8747 -1.6769 133DOPC C311 9227 3.116 1.443 7.001 -0.2697 0.2317 -0.4873 133DOPC H11X 9228 3.186 1.428 7.086 -3.4845 0.0633 2.3486 133DOPC H11Y 9229 3.167 1.451 6.902 -0.3080 -0.5118 -0.5713 133DOPC C312 9230 3.035 1.309 6.996 0.0495 0.4137 0.4807 133DOPC H12X 9231 2.991 1.275 7.092 -0.6420 0.7594 0.2895 133DOPC H12Y 9232 3.112 1.233 6.971 0.0715 0.1242 1.3675 133DOPC C313 9233 2.930 1.309 6.890 0.1170 0.4766 0.3528 133DOPC H13X 9234 2.843 1.372 6.920 -1.3809 -2.0846 1.7156 133DOPC H13Y 9235 2.964 1.358 6.796 1.2290 -2.0240 -0.6378 133DOPC C314 9236 2.872 1.168 6.856 -0.2377 -0.1111 -0.1252 133DOPC H14X 9237 2.824 1.164 6.755 0.0530 -1.8279 -0.2207 133DOPC H14Y 9238 2.951 1.093 6.834 -0.4657 -0.4511 0.1953 133DOPC C315 9239 2.793 1.108 6.977 -0.8234 0.2594 0.1252 133DOPC H15X 9240 2.688 1.076 6.963 -0.2077 -0.6604 -3.4904 133DOPC H15Y 9241 2.775 1.188 7.053 0.7265 0.8220 -0.0536 133DOPC C316 9242 2.867 0.997 7.046 -0.3282 -0.5371 0.2122 133DOPC H16X 9243 2.976 1.015 7.041 -0.6444 1.2266 -1.9895 133DOPC H16Y 9244 2.832 1.005 7.151 -0.0406 -0.2428 0.2883 133DOPC C317 9245 2.824 0.859 6.996 -0.1229 -0.4159 -0.1377 133DOPC H17X 9246 2.716 0.841 7.014 -0.2395 1.8433 2.0327 133DOPC H17Y 9247 2.853 0.850 6.889 1.5796 -0.2763 0.2804 133DOPC C318 9248 2.902 0.746 7.061 0.1875 0.4747 -0.2470 133DOPC H18X 9249 3.007 0.751 7.026 0.4025 -2.8465 -0.3568 133DOPC H18Y 9250 2.896 0.749 7.172 -0.2848 1.3920 -0.2860 133DOPC H18Z 9251 2.866 0.646 7.027 0.6407 0.2417 -0.0484 134DOPC N 9252 8.375 4.794 8.746 0.6387 0.3632 0.2590 134DOPC C12 9253 8.334 4.652 8.691 -0.1481 -0.3038 -0.0518 134DOPC H12A 9254 8.237 4.629 8.731 -1.2768 1.3519 -1.6480 134DOPC H12B 9255 8.394 4.579 8.743 -0.6911 -0.6261 0.1211 134DOPC C13 9256 8.275 4.897 8.697 0.0193 0.5591 0.3542 134DOPC H13A 9257 8.173 4.884 8.729 -1.2460 3.4882 -2.0320 134DOPC H13B 9258 8.299 4.997 8.730 -1.4050 0.9872 0.1605 134DOPC H13C 9259 8.266 4.894 8.590 2.1706 0.8792 0.1112 134DOPC C14 9260 8.511 4.835 8.700 0.1455 0.4974 -0.1135 134DOPC H14A 9261 8.575 4.759 8.743 1.0307 1.4384 0.2729 134DOPC H14B 9262 8.518 4.828 8.592 1.2084 -0.9257 0.0129 134DOPC H14C 9263 8.523 4.933 8.744 -0.0758 -0.3328 1.8688 134DOPC C15 9264 8.377 4.802 8.894 -0.3352 0.4923 -0.2061 134DOPC H15A 9265 8.278 4.793 8.937 0.5049 -0.1882 1.6347 134DOPC H15B 9266 8.419 4.896 8.925 0.1691 0.7924 -1.7118 134DOPC H15C 9267 8.435 4.727 8.944 1.1625 1.4963 -0.3939 134DOPC C11 9268 8.340 4.636 8.533 0.3155 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134DOPC H2S 9286 8.497 4.178 7.795 0.7414 -2.7446 3.1465 134DOPC C3 9287 8.330 4.293 8.272 0.0042 -0.5046 -0.4830 134DOPC HX 9288 8.337 4.280 8.382 -0.7316 0.8449 -0.2521 134DOPC HY 9289 8.294 4.195 8.236 -1.5113 -0.3459 0.5170 134DOPC O31 9290 8.231 4.401 8.243 -0.2362 -0.0632 0.2927 134DOPC C31 9291 8.185 4.397 8.122 -0.2713 0.4280 0.3801 134DOPC O32 9292 8.193 4.300 8.045 -0.3064 -0.0413 -0.8195 134DOPC C32 9293 8.115 4.531 8.087 -0.4389 -0.0436 0.0934 134DOPC H2X 9294 8.112 4.524 7.976 -0.7597 -1.7049 0.1863 134DOPC H2Y 9295 8.008 4.528 8.115 -0.1407 1.5848 1.5821 134DOPC C23 9296 8.543 4.391 7.813 0.3507 0.9276 0.1317 134DOPC H3R 9297 8.649 4.385 7.845 1.4461 1.7190 -3.0117 134DOPC H3S 9298 8.498 4.482 7.858 -2.5288 -0.8069 1.0095 134DOPC C24 9299 8.540 4.412 7.662 -0.5425 -0.7442 -0.3556 134DOPC H4R 9300 8.434 4.412 7.627 -0.3985 -1.2717 -0.8100 134DOPC H4S 9301 8.593 4.334 7.603 2.0871 1.5137 -1.1703 134DOPC C25 9302 8.611 4.546 7.623 -0.1323 -0.5589 0.3825 134DOPC H5R 9303 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134DOPC H13X 9372 9.092 4.501 7.605 -3.5154 -0.5237 1.7322 134DOPC H13Y 9373 8.990 4.646 7.590 -1.0954 -0.3210 0.9436 134DOPC C314 9374 9.192 4.683 7.540 0.2266 1.0151 -0.3154 134DOPC H14X 9375 9.193 4.788 7.574 3.0794 1.3086 -1.0846 134DOPC H14Y 9376 9.295 4.641 7.543 0.7045 2.1675 -0.1304 134DOPC C315 9377 9.165 4.664 7.389 -0.6726 -0.1704 -0.2756 134DOPC H15X 9378 9.059 4.695 7.377 -0.9320 -0.4859 1.0856 134DOPC H15Y 9379 9.178 4.558 7.362 2.2790 -0.1924 0.9156 134DOPC C316 9380 9.256 4.757 7.301 -0.1005 0.7819 -0.2973 134DOPC H16X 9381 9.362 4.726 7.311 -0.0997 0.5878 -0.8948 134DOPC H16Y 9382 9.217 4.743 7.198 -0.2810 -2.1174 0.0971 134DOPC C317 9383 9.232 4.907 7.337 -0.8118 -0.2282 -0.4027 134DOPC H17X 9384 9.123 4.916 7.360 -0.8264 -1.4343 0.0458 134DOPC H17Y 9385 9.293 4.929 7.427 1.0818 0.8468 -1.8820 134DOPC C318 9386 9.268 4.998 7.219 -0.0812 0.1178 0.1498 134DOPC H18X 9387 9.197 4.976 7.136 -2.0478 3.5526 0.7393 134DOPC H18Y 9388 9.238 5.103 7.238 -0.4405 0.4018 -1.7514 134DOPC H18Z 9389 9.376 4.995 7.196 0.5030 -2.0215 2.6230 135DOPC N 9390 2.416 6.651 8.229 -0.6932 -0.0625 0.4279 135DOPC C12 9391 2.391 6.723 8.360 -0.1924 0.1675 0.1182 135DOPC H12A 9392 2.337 6.810 8.324 -1.7146 -0.5913 0.5104 135DOPC H12B 9393 2.483 6.755 8.407 0.2745 -1.0013 0.0293 135DOPC C13 9394 2.522 6.721 8.162 -0.3447 0.0471 0.2384 135DOPC H13A 9395 2.549 6.670 8.070 0.5865 -1.0859 1.1145 135DOPC H13B 9396 2.493 6.822 8.137 2.4871 1.2745 1.4231 135DOPC H13C 9397 2.614 6.730 8.218 0.1202 0.1453 -0.5186 135DOPC C14 9398 2.301 6.645 8.139 -0.1398 -0.0246 0.1262 135DOPC H14A 9399 2.214 6.610 8.192 -0.0136 -2.5729 -1.1678 135DOPC H14B 9400 2.271 6.742 8.103 -0.9436 -0.9203 -1.7946 135DOPC H14C 9401 2.313 6.572 8.061 0.9240 0.0718 0.1843 135DOPC C15 9402 2.454 6.514 8.255 -0.2559 -0.5091 0.5390 135DOPC H15A 9403 2.544 6.503 8.314 0.2518 -0.0118 -0.1291 135DOPC H15B 9404 2.460 6.463 8.159 -0.8328 -0.6343 0.5665 135DOPC H15C 9405 2.380 6.475 8.323 -1.2785 0.7598 0.1969 135DOPC C11 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1.1493 0.5886 -1.2763 135DOPC H2S 9424 1.861 6.732 7.857 -0.6235 -2.7685 1.9353 135DOPC C3 9425 1.740 6.483 8.244 -0.0602 -0.4864 0.5203 135DOPC HX 9426 1.740 6.529 8.345 -0.0253 0.9520 -0.1008 135DOPC HY 9427 1.734 6.375 8.265 -1.5570 -0.3849 0.6885 135DOPC O31 9428 1.619 6.538 8.180 -0.1671 0.3986 0.5243 135DOPC C31 9429 1.582 6.465 8.075 1.3810 0.6603 -0.4206 135DOPC O32 9430 1.639 6.366 8.029 0.3172 -0.4577 0.0967 135DOPC C32 9431 1.456 6.529 8.006 -0.3757 -0.2924 -0.5964 135DOPC H2X 9432 1.371 6.492 8.067 0.2871 -1.9263 -0.5981 135DOPC H2Y 9433 1.469 6.638 8.020 -1.1997 -0.3484 0.8107 135DOPC C23 9434 2.081 6.724 7.807 -0.0188 1.0482 0.2943 135DOPC H3R 9435 2.072 6.638 7.738 -2.4541 1.5898 -0.1652 135DOPC H3S 9436 2.174 6.715 7.868 0.1209 0.6845 0.0293 135DOPC C24 9437 2.097 6.837 7.707 0.8684 -1.1097 0.4782 135DOPC H4R 9438 2.097 6.930 7.769 -0.8553 0.1705 -1.3328 135DOPC H4S 9439 2.011 6.855 7.639 0.9446 -3.3581 -0.2779 135DOPC C25 9440 2.227 6.834 7.627 0.3677 0.4956 -0.7354 135DOPC H5R 9441 2.230 6.911 7.548 1.0614 0.1412 -1.0692 135DOPC H5S 9442 2.233 6.734 7.578 1.3710 0.5439 -0.7408 135DOPC C26 9443 2.360 6.852 7.691 0.6708 -0.1793 0.4914 135DOPC H6R 9444 2.437 6.814 7.621 -0.6954 -2.2595 0.0554 135DOPC H6S 9445 2.360 6.793 7.785 0.6279 -0.9185 0.0342 135DOPC C27 9446 2.391 6.997 7.712 -0.0535 -0.1315 0.2338 135DOPC H7R 9447 2.311 7.043 7.773 -1.8980 -3.2053 0.3395 135DOPC H7S 9448 2.390 7.046 7.612 -1.0717 -0.6234 -0.0069 135DOPC C28 9449 2.528 7.017 7.778 -0.0218 0.3729 -0.2481 135DOPC H8R 9450 2.611 6.963 7.726 0.0008 -0.4500 0.6209 135DOPC H8S 9451 2.531 6.969 7.878 -0.1561 1.7699 0.4542 135DOPC C29 9452 2.561 7.162 7.800 -0.1761 -0.1291 0.1080 135DOPC H9R 9453 2.487 7.215 7.862 0.6813 -1.2191 2.2023 135DOPC C210 9454 2.660 7.244 7.759 0.6713 -0.5421 0.1109 135DOPC H10R 9455 2.659 7.349 7.791 -0.8949 -0.2045 -0.8911 135DOPC C211 9456 2.776 7.199 7.674 -0.0329 -0.2770 0.0267 135DOPC H11R 9457 2.803 7.092 7.689 0.3508 0.0026 1.4938 135DOPC H11S 9458 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9475 2.514 7.064 7.050 0.3118 -1.5795 -1.0528 135DOPC H17S 9476 2.611 7.046 6.913 2.4484 -0.0317 0.2163 135DOPC C218 9477 2.547 7.240 6.943 0.4886 0.2049 0.2487 135DOPC H18R 9478 2.447 7.225 6.896 1.0284 3.2487 -2.1748 135DOPC H18S 9479 2.614 7.288 6.870 2.1296 -0.1398 1.4763 135DOPC H18T 9480 2.519 7.321 7.014 1.4069 0.6337 0.1299 135DOPC C33 9481 1.465 6.514 7.856 0.0444 0.5534 0.6400 135DOPC H3X 9482 1.382 6.557 7.796 1.7241 -0.0103 -2.3167 135DOPC H3Y 9483 1.464 6.404 7.837 1.8355 0.4118 1.1675 135DOPC C34 9484 1.593 6.565 7.794 0.2324 0.2344 -0.3338 135DOPC H4X 9485 1.674 6.516 7.853 0.5806 -0.0308 -1.0234 135DOPC H4Y 9486 1.604 6.674 7.809 0.3999 0.2590 -0.6254 135DOPC C35 9487 1.629 6.511 7.653 -0.8089 0.3749 -0.0901 135DOPC H5X 9488 1.555 6.550 7.579 -0.7228 0.0771 -0.3330 135DOPC H5Y 9489 1.617 6.402 7.640 -0.5035 0.5739 -2.6398 135DOPC C36 9490 1.774 6.558 7.618 0.3394 -0.3533 0.0406 135DOPC H6X 9491 1.800 6.664 7.642 0.5247 -0.7649 1.8232 135DOPC H6Y 9492 1.835 6.482 7.671 -0.8628 -2.7279 -1.7698 135DOPC C37 9493 1.798 6.547 7.461 0.1430 -0.5392 0.1467 135DOPC H7X 9494 1.763 6.445 7.434 0.3593 -0.3779 -0.7700 135DOPC H7Y 9495 1.744 6.627 7.406 0.2836 1.3266 2.5410 135DOPC C38 9496 1.943 6.555 7.420 -0.0117 -0.0485 -0.0319 135DOPC H8X 9497 1.973 6.644 7.479 -1.6662 0.4878 0.0558 135DOPC H8Y 9498 1.962 6.579 7.313 -0.1455 2.6738 0.4770 135DOPC C39 9499 2.027 6.435 7.453 0.3606 -0.1231 0.1083 135DOPC H9X 9500 2.003 6.381 7.546 3.1659 -2.1813 -0.2212 135DOPC C310 9501 2.123 6.374 7.380 0.2493 0.7776 -0.3837 135DOPC H10X 9502 2.170 6.280 7.410 -1.2556 0.1407 0.0948 135DOPC C311 9503 2.173 6.424 7.244 -0.5741 -0.3312 -0.6533 135DOPC H11X 9504 2.284 6.431 7.238 -0.6745 0.0807 -2.4874 135DOPC H11Y 9505 2.144 6.530 7.227 1.0578 1.1014 3.9914 135DOPC C312 9506 2.129 6.333 7.127 0.0517 -0.3617 -0.1165 135DOPC H12X 9507 2.108 6.231 7.164 1.5860 -0.0353 1.8063 135DOPC H12Y 9508 2.203 6.326 7.043 1.4198 -3.3844 1.1764 135DOPC C313 9509 1.991 6.377 7.074 0.1184 -0.0558 0.5478 135DOPC H13X 9510 1.924 6.384 7.162 0.8242 -3.1693 1.4404 135DOPC H13Y 9511 2.009 6.481 7.040 0.8554 -0.6119 -0.8326 135DOPC C314 9512 1.929 6.300 6.952 -1.0400 -0.1652 -0.4120 135DOPC H14X 9513 1.910 6.198 6.994 -0.2144 -0.3933 -0.5695 135DOPC H14Y 9514 1.830 6.345 6.928 -0.5678 0.1159 -1.9294 135DOPC C315 9515 2.010 6.291 6.824 -0.2523 -0.5601 0.0739 135DOPC H15X 9516 2.110 6.258 6.858 1.0679 3.1502 0.1569 135DOPC H15Y 9517 2.016 6.394 6.783 -0.9539 -0.0516 1.2011 135DOPC C316 9518 1.955 6.186 6.729 0.6090 -0.1041 -0.6775 135DOPC H16X 9519 1.952 6.086 6.778 1.6678 -0.8498 -2.0951 135DOPC H16Y 9520 1.851 6.202 6.694 0.7571 0.3366 -0.9303 135DOPC C317 9521 2.045 6.164 6.606 0.3451 -0.6519 -0.3415 135DOPC H17X 9522 2.092 6.260 6.575 -0.7682 0.5028 1.4123 135DOPC H17Y 9523 2.129 6.102 6.644 2.4315 0.7521 -2.3701 135DOPC C318 9524 1.967 6.109 6.487 -0.4683 0.0995 -0.2974 135DOPC H18X 9525 1.898 6.182 6.441 -0.9195 -0.9366 -1.2979 135DOPC H18Y 9526 2.036 6.062 6.414 2.0417 0.3857 1.7279 135DOPC H18Z 9527 1.898 6.031 6.527 1.1819 -0.4627 1.6840 136DOPC N 9528 6.606 1.359 9.123 -0.0587 0.1827 0.8420 136DOPC C12 9529 6.692 1.416 9.014 -0.3619 0.1956 0.9090 136DOPC H12A 9530 6.683 1.523 9.005 -1.4889 -0.0170 -1.6124 136DOPC H12B 9531 6.662 1.374 8.919 -0.6372 2.0109 0.1515 136DOPC C13 9532 6.634 1.216 9.160 -0.0971 -0.9551 0.0775 136DOPC H13A 9533 6.734 1.214 9.200 -0.4505 -0.8077 0.9981 136DOPC H13B 9534 6.570 1.199 9.245 0.0989 0.1480 0.4658 136DOPC H13C 9535 6.614 1.151 9.077 0.6629 -1.0463 -0.0418 136DOPC C14 9536 6.462 1.381 9.091 0.2613 0.1954 0.2449 136DOPC H14A 9537 6.429 1.329 9.002 -0.8324 -1.2623 1.4590 136DOPC H14B 9538 6.396 1.348 9.169 0.2239 1.4714 0.7652 136DOPC H14C 9539 6.448 1.488 9.086 0.3560 0.2308 0.7491 136DOPC C15 9540 6.632 1.437 9.244 0.2333 0.2480 0.2817 136DOPC H15A 9541 6.585 1.534 9.234 0.5343 0.4020 0.3441 136DOPC H15B 9542 6.738 1.451 9.261 -0.1520 0.7457 2.6545 136DOPC H15C 9543 6.576 1.408 9.332 0.9991 2.5792 1.6229 136DOPC C11 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H5R 9579 6.994 1.533 8.084 1.5220 0.2528 1.1891 136DOPC H5S 9580 7.038 1.630 8.227 -0.7519 1.9066 2.0489 136DOPC C26 9581 6.961 1.738 8.061 -0.3230 0.4450 -0.0072 136DOPC H6R 9582 6.939 1.827 8.124 -1.8137 -1.2089 1.9531 136DOPC H6S 9583 6.884 1.731 7.981 0.0129 1.8466 -0.4753 136DOPC C27 9584 7.094 1.776 7.999 -0.2896 -0.4572 0.1859 136DOPC H7R 9585 7.164 1.801 8.081 1.3677 1.3432 -1.6468 136DOPC H7S 9586 7.075 1.866 7.937 -1.3215 -0.6087 0.2706 136DOPC C28 9587 7.165 1.673 7.910 -0.7473 -0.4473 -0.2708 136DOPC H8R 9588 7.167 1.567 7.942 0.1869 0.0492 1.4451 136DOPC H8S 9589 7.270 1.711 7.909 -1.1434 0.7146 -1.3375 136DOPC C29 9590 7.110 1.674 7.772 0.6006 0.1567 -0.3370 136DOPC H9R 9591 7.005 1.649 7.752 0.3118 0.6566 0.5134 136DOPC C210 9592 7.169 1.727 7.659 0.7711 -0.2922 -0.3333 136DOPC H10R 9593 7.105 1.733 7.569 -1.1291 0.3727 0.9816 136DOPC C211 9594 7.302 1.793 7.643 0.1865 0.5482 -0.2159 136DOPC H11R 9595 7.360 1.722 7.579 2.0328 0.2717 1.6556 136DOPC H11S 9596 7.354 1.804 7.740 0.2473 0.7686 -0.2750 136DOPC C212 9597 7.282 1.931 7.583 -0.5591 0.3227 -0.6218 136DOPC H12R 9598 7.203 1.980 7.645 -0.2902 0.2996 -0.2542 136DOPC H12S 9599 7.254 1.921 7.476 0.9581 -0.9873 -0.9251 136DOPC C213 9600 7.405 2.030 7.589 -0.0444 0.7478 -0.5361 136DOPC H13R 9601 7.490 1.976 7.541 -1.6738 -2.0931 -0.4607 136DOPC H13S 9602 7.417 2.048 7.698 0.1246 -0.4295 -0.3390 136DOPC C214 9603 7.381 2.158 7.509 -0.3838 0.0675 -0.1844 136DOPC H14R 9604 7.432 2.246 7.555 2.1889 -0.8003 -1.1906 136DOPC H14S 9605 7.272 2.178 7.515 -0.4022 0.0456 -0.4415 136DOPC C215 9606 7.441 2.146 7.364 -0.1895 -0.1386 -0.1797 136DOPC H15R 9607 7.371 2.090 7.298 -3.0288 0.8341 1.7891 136DOPC H15S 9608 7.543 2.104 7.368 -0.2414 -0.4599 -1.7683 136DOPC C216 9609 7.464 2.289 7.315 0.1390 -0.1865 -0.0280 136DOPC H16R 9610 7.508 2.355 7.393 0.5791 -1.1143 0.5279 136DOPC H16S 9611 7.364 2.334 7.298 0.5599 0.1550 -1.7090 136DOPC C217 9612 7.551 2.290 7.188 0.4459 0.0520 0.8418 136DOPC H17R 9613 7.498 2.228 7.113 0.5733 -0.1287 0.8993 136DOPC H17S 9614 7.651 2.245 7.208 0.4866 -0.1923 0.1041 136DOPC C218 9615 7.583 2.431 7.126 1.0184 -0.3851 0.3302 136DOPC H18R 9616 7.493 2.484 7.092 0.9117 -2.6921 -3.5212 136DOPC H18S 9617 7.640 2.411 7.033 -2.0670 -2.8545 -1.2261 136DOPC H18T 9618 7.640 2.494 7.198 0.9479 -0.3555 0.3602 136DOPC C33 9619 7.166 2.077 8.359 -0.1158 0.2198 1.0645 136DOPC H3X 9620 7.109 2.012 8.289 0.8372 -1.6014 1.9118 136DOPC H3Y 9621 7.263 2.027 8.380 -0.1506 -0.1946 0.2688 136DOPC C34 9622 7.196 2.215 8.301 -0.6673 0.1959 0.8402 136DOPC H4X 9623 7.286 2.252 8.353 -0.5401 0.2834 0.5641 136DOPC H4Y 9624 7.121 2.289 8.336 0.9920 1.2559 2.3146 136DOPC C35 9625 7.222 2.215 8.150 0.0134 -0.1873 1.3078 136DOPC H5X 9626 7.292 2.137 8.112 -0.5305 0.4776 -1.2225 136DOPC H5Y 9627 7.267 2.311 8.118 3.2247 -1.5953 1.2744 136DOPC C36 9628 7.095 2.199 8.067 0.7165 0.1971 0.0992 136DOPC H6X 9629 7.043 2.108 8.103 0.6298 -0.0786 -0.6941 136DOPC H6Y 9630 7.033 2.290 8.082 -0.6287 -0.7578 0.5230 136DOPC C37 9631 7.114 2.186 7.919 -0.4152 -0.2670 0.0892 136DOPC H7X 9632 7.161 2.276 7.875 -1.8360 -0.0655 -1.0898 136DOPC H7Y 9633 7.166 2.090 7.897 -3.6048 -2.1106 -0.1337 136DOPC C38 9634 6.984 2.171 7.840 0.4268 0.2264 -0.6103 136DOPC H8X 9635 6.925 2.265 7.849 -0.6587 -0.5979 1.7902 136DOPC H8Y 9636 6.927 2.095 7.899 0.4444 0.2329 -0.5860 136DOPC C39 9637 6.984 2.138 7.693 0.5651 0.5883 -0.3373 136DOPC H9X 9638 7.042 2.212 7.637 4.1915 -0.2901 1.9284 136DOPC C310 9639 6.887 2.073 7.627 -0.2391 0.2957 -0.1049 136DOPC H10X 9640 6.895 2.063 7.518 -2.1148 0.3163 -0.2779 136DOPC C311 9641 6.801 1.975 7.694 -0.5048 -0.1501 -0.4955 136DOPC H11X 9642 6.702 2.021 7.711 -0.2504 0.5453 -0.8339 136DOPC H11Y 9643 6.853 1.929 7.780 -0.9705 0.0177 -0.1208 136DOPC C312 9644 6.777 1.861 7.587 0.0031 0.1606 0.0509 136DOPC H12X 9645 6.725 1.776 7.635 -1.3479 1.2404 0.5749 136DOPC H12Y 9646 6.877 1.826 7.554 -0.5555 0.0975 -1.6848 136DOPC C313 9647 6.693 1.899 7.460 -1.0066 0.3230 0.5617 136DOPC H13X 9648 6.590 1.922 7.495 -2.5773 -2.4097 -1.8814 136DOPC H13Y 9649 6.742 1.987 7.414 1.3945 -1.5218 -0.6462 136DOPC C314 9650 6.666 1.789 7.350 -0.0944 -0.5140 -0.6022 136DOPC H14X 9651 6.638 1.698 7.407 -1.4158 -0.5148 -1.2302 136DOPC H14Y 9652 6.584 1.816 7.280 0.7934 -2.6197 -2.5864 136DOPC C315 9653 6.781 1.748 7.258 0.0104 0.2580 0.1850 136DOPC H15X 9654 6.772 1.638 7.245 -0.2221 0.3265 -0.2527 136DOPC H15Y 9655 6.875 1.766 7.315 -0.2540 0.3284 0.6031 136DOPC C316 9656 6.778 1.806 7.111 0.5666 0.2882 0.1827 136DOPC H16X 9657 6.671 1.802 7.083 0.3363 0.4992 0.9868 136DOPC H16Y 9658 6.800 1.914 7.125 1.6885 0.0713 0.2225 136DOPC C317 9659 6.868 1.735 7.013 -0.3039 -0.0001 0.1371 136DOPC H17X 9660 6.972 1.726 7.049 0.0869 -0.2944 -1.0348 136DOPC H17Y 9661 6.828 1.633 6.998 -0.7552 0.1932 -0.0121 136DOPC C318 9662 6.864 1.806 6.876 0.0260 -0.4306 -0.7502 136DOPC H18X 9663 6.922 1.901 6.869 -0.5005 -0.2195 -2.7995 136DOPC H18Y 9664 6.910 1.738 6.802 -2.1644 -0.2912 -2.3310 136DOPC H18Z 9665 6.762 1.811 6.832 -0.5149 -2.5315 0.1396 137DOPC N 9666 1.763 6.463 8.837 1.0877 -0.2370 -1.2804 137DOPC C12 9667 1.779 6.423 8.694 -0.5829 -0.3755 0.3473 137DOPC H12A 9668 1.880 6.433 8.658 -0.2264 -0.2710 1.3220 137DOPC H12B 9669 1.718 6.496 8.644 -0.0064 1.4423 2.1584 137DOPC C13 9670 1.828 6.594 8.867 -0.1673 0.6762 -0.6222 137DOPC H13A 9671 1.776 6.676 8.819 -1.5077 -0.3174 -0.9114 137DOPC H13B 9672 1.826 6.621 8.971 -0.0635 -0.5350 -0.2884 137DOPC H13C 9673 1.933 6.592 8.841 0.1841 1.6813 0.6051 137DOPC C14 9674 1.811 6.355 8.931 -0.2311 -0.5208 -0.4092 137DOPC H14A 9675 1.732 6.281 8.936 -2.0064 1.3450 1.7346 137DOPC H14B 9676 1.906 6.310 8.909 0.4958 0.9102 -0.3415 137DOPC H14C 9677 1.834 6.395 9.029 2.1203 -1.4581 -0.5202 137DOPC C15 9678 1.609 6.497 8.864 0.0826 0.5217 -0.0408 137DOPC H15A 9679 1.549 6.409 8.852 0.8831 0.2421 -2.6737 137DOPC H15B 9680 1.587 6.566 8.783 1.0709 0.0276 -0.7530 137DOPC H15C 9681 1.597 6.541 8.962 1.0449 1.2565 -0.2295 137DOPC C11 9682 1.724 6.291 8.642 -0.0100 0.5363 0.4955 137DOPC H11A 9683 1.765 6.278 8.539 2.0598 0.9306 1.2230 137DOPC H11B 9684 1.756 6.205 8.704 -2.2227 -0.3676 0.4907 137DOPC P 9685 1.495 6.349 8.533 0.2779 0.1521 0.1137 137DOPC O13 9686 1.515 6.494 8.508 0.2069 -0.5940 -0.5145 137DOPC O14 9687 1.354 6.311 8.561 -0.1941 0.1961 -0.1115 137DOPC O12 9688 1.583 6.295 8.651 -0.0209 0.3467 -0.3348 137DOPC O11 9689 1.547 6.263 8.404 0.0380 0.5012 0.2961 137DOPC C1 9690 1.549 6.122 8.426 0.0295 -0.1652 0.0172 137DOPC HA 9691 1.445 6.091 8.450 0.1219 1.3288 2.7835 137DOPC HB 9692 1.599 6.091 8.520 -0.7066 1.6430 1.0661 137DOPC C2 9693 1.618 6.045 8.318 0.3288 0.1865 0.3840 137DOPC HS 9694 1.723 6.081 8.319 0.9843 -1.5924 0.1481 137DOPC O21 9695 1.548 6.063 8.197 -1.2837 0.3518 0.0258 137DOPC C21 9696 1.609 6.076 8.084 -0.0008 0.1342 0.3352 137DOPC O22 9697 1.731 6.093 8.069 0.4706 -0.3167 -0.3615 137DOPC C22 9698 1.502 6.062 7.972 -0.6315 -0.2526 -0.1521 137DOPC H2R 9699 1.410 6.123 7.985 0.2538 1.6654 -2.1576 137DOPC H2S 9700 1.466 5.958 7.973 -0.3939 -0.3406 -0.4356 137DOPC C3 9701 1.621 5.891 8.360 -0.0077 0.7525 0.1878 137DOPC HX 9702 1.516 5.862 8.377 0.1406 0.6426 0.9528 137DOPC HY 9703 1.678 5.884 8.455 0.4799 1.7528 -0.0061 137DOPC O31 9704 1.685 5.799 8.264 -0.1298 0.2029 -0.2666 137DOPC C31 9705 1.608 5.734 8.176 -0.2396 -0.2232 0.5980 137DOPC O32 9706 1.487 5.722 8.177 0.4732 0.1801 0.6723 137DOPC C32 9707 1.696 5.663 8.067 -0.5900 -1.0484 0.0429 137DOPC H2X 9708 1.774 5.735 8.035 -1.0085 0.0626 1.4213 137DOPC H2Y 9709 1.744 5.580 8.122 0.4458 -0.1087 0.5776 137DOPC C23 9710 1.545 6.094 7.830 0.7266 0.5725 -0.2568 137DOPC H3R 9711 1.642 6.040 7.823 1.0683 1.3039 -1.3979 137DOPC H3S 9712 1.570 6.202 7.817 1.0789 0.4951 -0.2270 137DOPC C24 9713 1.447 6.037 7.737 0.0732 0.2958 -0.1030 137DOPC H4R 9714 1.348 6.083 7.755 0.0752 0.8154 -1.2919 137DOPC H4S 9715 1.425 5.931 7.760 -0.2556 0.7269 1.7008 137DOPC C25 9716 1.484 6.080 7.590 0.3683 0.0848 0.0686 137DOPC H5R 9717 1.589 6.045 7.577 0.0581 -0.1736 -2.2762 137DOPC H5S 9718 1.484 6.192 7.594 -0.6689 0.1639 -1.4252 137DOPC C26 9719 1.408 6.022 7.475 0.3732 0.4133 -0.0561 137DOPC H6R 9720 1.305 6.063 7.482 0.2434 -0.0943 1.7066 137DOPC H6S 9721 1.399 5.911 7.481 -1.0087 0.4807 -0.6095 137DOPC C27 9722 1.469 6.065 7.345 -0.2695 -0.0741 0.8292 137DOPC H7R 9723 1.429 5.992 7.272 0.3016 -2.8866 3.1305 137DOPC H7S 9724 1.578 6.046 7.352 0.1128 1.7661 0.4970 137DOPC C28 9725 1.461 6.207 7.307 0.2573 -0.5008 0.3818 137DOPC H8R 9726 1.544 6.237 7.240 -0.3244 -0.8738 -0.5212 137DOPC H8S 9727 1.480 6.267 7.398 1.1863 -1.4282 0.8204 137DOPC C29 9728 1.328 6.259 7.266 -0.0722 -0.2746 0.2959 137DOPC H9R 9729 1.271 6.309 7.345 2.3778 2.6431 0.4176 137DOPC C210 9730 1.282 6.255 7.138 0.4075 -0.6988 0.4140 137DOPC H10R 9731 1.188 6.302 7.106 1.6163 0.1129 -2.3056 137DOPC C211 9732 1.346 6.201 7.009 -0.6634 -0.2585 -0.7523 137DOPC H11R 9733 1.271 6.142 6.952 0.6217 -1.5653 -1.1565 137DOPC H11S 9734 1.433 6.132 7.023 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138DOPC H5R 9855 6.957 7.018 8.140 -0.3494 0.7040 -0.7473 138DOPC H5S 9856 7.118 6.943 8.142 0.8119 -0.1103 2.3536 138DOPC C26 9857 7.132 7.150 8.113 0.3967 -0.7811 1.1805 138DOPC H6R 9858 7.231 7.166 8.160 0.8051 -2.0303 0.7739 138DOPC H6S 9859 7.084 7.249 8.134 0.0979 -0.6443 -0.0406 138DOPC C27 9860 7.163 7.135 7.959 0.4191 0.1752 -1.2736 138DOPC H7R 9861 7.068 7.157 7.906 -1.2704 -0.4581 1.2886 138DOPC H7S 9862 7.208 7.034 7.942 0.6339 -0.0973 0.6557 138DOPC C28 9863 7.266 7.237 7.906 -0.1084 -0.1446 0.1996 138DOPC H8R 9864 7.262 7.223 7.795 1.3431 -4.1595 0.4885 138DOPC H8S 9865 7.371 7.213 7.931 1.1330 3.2220 -1.1523 138DOPC C29 9866 7.238 7.374 7.953 0.0931 0.3157 0.2715 138DOPC H9R 9867 7.280 7.393 8.053 -0.5231 -0.1443 0.6264 138DOPC C210 9868 7.165 7.466 7.882 0.5165 0.1081 0.0877 138DOPC H10R 9869 7.159 7.570 7.918 0.3669 0.2416 -0.3218 138DOPC C211 9870 7.104 7.450 7.744 0.2166 0.1607 0.5297 138DOPC H11R 9871 7.005 7.501 7.744 0.2130 0.1616 -0.0568 138DOPC H11S 9872 7.096 7.344 7.714 -0.2343 0.4993 -0.5998 138DOPC C212 9873 7.195 7.520 7.634 -0.2171 -0.7955 -0.6681 138DOPC H12R 9874 7.289 7.461 7.629 1.4270 1.7592 -1.4043 138DOPC H12S 9875 7.226 7.621 7.668 0.5905 -0.5488 -2.0915 138DOPC C213 9876 7.130 7.521 7.494 0.3754 0.2873 -0.2632 138DOPC H13R 9877 7.208 7.556 7.423 3.0614 -0.6940 2.0232 138DOPC H13S 9878 7.047 7.595 7.497 -1.1098 -1.3193 0.7515 138DOPC C214 9879 7.069 7.388 7.452 -1.2318 -0.4388 0.3507 138DOPC H14R 9880 6.987 7.360 7.522 -1.0017 1.9481 1.6892 138DOPC H14S 9881 7.148 7.311 7.439 0.6508 1.3641 0.6638 138DOPC C215 9882 7.003 7.394 7.304 -0.4374 -0.1361 0.1340 138DOPC H15R 9883 6.904 7.442 7.314 -1.2108 -1.9428 1.7184 138DOPC H15S 9884 6.985 7.289 7.273 1.9860 -1.0933 1.6618 138DOPC C216 9885 7.088 7.471 7.205 0.5740 0.0851 0.1431 138DOPC H16R 9886 7.111 7.576 7.233 -0.1049 0.2099 0.2552 138DOPC H16S 9887 7.039 7.485 7.106 -1.9155 -1.3659 1.0814 138DOPC C217 9888 7.231 7.410 7.178 -0.2442 0.0051 0.0530 138DOPC H17R 9889 7.278 7.389 7.276 2.2544 -0.4414 -1.1730 138DOPC H17S 9890 7.299 7.487 7.136 1.5058 -1.6117 -0.1814 138DOPC C218 9891 7.241 7.287 7.095 0.2190 0.6225 0.1500 138DOPC H18R 9892 7.183 7.309 7.003 2.1108 2.0717 -0.7661 138DOPC H18S 9893 7.195 7.205 7.154 0.6679 1.4040 1.6350 138DOPC H18T 9894 7.347 7.269 7.066 -0.3597 0.0817 -1.8516 138DOPC C33 9895 6.745 7.945 8.113 -0.3925 -0.2772 -0.4504 138DOPC H3X 9896 6.796 8.016 8.183 -1.6303 0.4928 -0.2855 138DOPC H3Y 9897 6.657 7.996 8.068 -0.1811 0.2735 -0.2439 138DOPC C34 9898 6.841 7.882 8.015 -0.5277 -0.2815 0.5898 138DOPC H4X 9899 6.786 7.805 7.957 -1.1713 -0.0352 0.8541 138DOPC H4Y 9900 6.935 7.837 8.052 -0.5162 -0.4300 0.3803 138DOPC C35 9901 6.878 7.986 7.916 0.6222 0.1079 0.3423 138DOPC H5X 9902 6.785 8.030 7.875 -0.3320 -1.6423 0.5464 138DOPC H5Y 9903 6.938 7.932 7.839 1.3010 -0.8254 1.4963 138DOPC C36 9904 6.955 8.111 7.969 -0.6005 0.4400 -0.5439 138DOPC H6X 9905 6.899 8.158 8.053 1.0770 1.4296 0.0806 138DOPC H6Y 9906 7.055 8.079 8.007 -0.0676 1.7454 -0.7699 138DOPC C37 9907 6.979 8.218 7.865 0.0401 -0.4596 0.1385 138DOPC H7X 9908 7.035 8.171 7.782 2.5444 -2.3003 2.6998 138DOPC H7Y 9909 6.878 8.244 7.825 0.2398 2.7334 1.3911 138DOPC C38 9910 7.031 8.358 7.890 0.3299 -0.2129 -0.0940 138DOPC H8X 9911 6.961 8.408 7.960 -1.4477 -0.5079 -1.5862 138DOPC H8Y 9912 7.000 8.419 7.803 1.1123 1.3995 0.7222 138DOPC C39 9913 7.168 8.388 7.929 -0.7031 0.4820 0.4666 138DOPC H9X 9914 7.191 8.350 8.030 -0.9304 0.9415 0.6898 138DOPC C310 9915 7.259 8.446 7.847 -0.1498 0.1982 0.5444 138DOPC H10X 9916 7.360 8.474 7.880 0.0585 0.9388 -0.6322 138DOPC C311 9917 7.228 8.511 7.709 -0.6108 0.2365 -0.1257 138DOPC H11X 9918 7.311 8.576 7.675 -1.3524 0.1999 -2.2017 138DOPC H11Y 9919 7.128 8.560 7.697 -0.7336 -0.3475 -1.9307 138DOPC C312 9920 7.229 8.403 7.601 0.2530 0.2803 0.7934 138DOPC H12X 9921 7.156 8.324 7.630 -0.2778 0.4325 -0.0841 138DOPC H12Y 9922 7.333 8.365 7.589 0.4250 1.2412 -1.2649 138DOPC C313 9923 7.209 8.469 7.460 0.2688 0.4775 0.4650 138DOPC H13X 9924 7.229 8.579 7.454 0.2083 0.4289 -0.9741 138DOPC H13Y 9925 7.277 8.424 7.385 -0.4928 3.0380 -1.9443 138DOPC C314 9926 7.065 8.447 7.414 -0.9337 -0.2251 0.6245 138DOPC H14X 9927 7.061 8.339 7.388 -0.0537 0.0336 -0.6554 138DOPC H14Y 9928 6.991 8.471 7.494 -2.1734 -2.1317 0.1406 138DOPC C315 9929 7.022 8.519 7.285 0.1469 -0.5204 -0.0127 138DOPC H15X 9930 7.028 8.628 7.307 2.0905 -0.8259 1.2445 138DOPC H15Y 9931 6.918 8.496 7.255 -0.4002 1.9158 -0.1410 138DOPC C316 9932 7.113 8.499 7.164 -0.5218 -0.8169 -0.0337 138DOPC H16X 9933 7.209 8.556 7.171 -1.9786 2.1019 -1.5977 138DOPC H16Y 9934 7.131 8.391 7.144 1.5583 -0.8062 1.4619 138DOPC C317 9935 7.051 8.548 7.038 -0.1418 -0.5664 0.2780 138DOPC H17X 9936 7.109 8.507 6.954 -2.0254 -0.1588 -1.2930 138DOPC H17Y 9937 6.949 8.505 7.031 -0.1438 -0.5388 0.1464 138DOPC C318 9938 7.047 8.695 7.016 0.1397 0.5585 0.0228 138DOPC H18X 9939 6.952 8.737 7.055 0.0077 0.1985 0.0943 138DOPC H18Y 9940 7.136 8.753 7.047 -0.1415 1.5772 -0.9937 138DOPC H18Z 9941 7.046 8.707 6.905 -1.6948 2.2576 0.1660 139DOPC N 9942 5.274 8.520 8.967 0.1893 0.1286 0.0113 139DOPC C12 9943 5.187 8.416 9.032 -0.3348 -0.0383 -0.4065 139DOPC H12A 9944 5.203 8.411 9.139 -1.4467 1.6548 -0.1396 139DOPC H12B 9945 5.224 8.323 8.991 -2.0298 -0.9660 0.0584 139DOPC C13 9946 5.421 8.504 8.986 0.1081 -0.2053 -0.2372 139DOPC H13A 9947 5.473 8.591 8.951 -0.2625 -1.0937 -3.2774 139DOPC H13B 9948 5.447 8.506 9.091 0.5888 1.1495 -0.3636 139DOPC H13C 9949 5.461 8.416 8.937 1.0725 0.2722 -0.3302 139DOPC C14 9950 5.245 8.657 9.027 -0.1182 -0.5374 0.1367 139DOPC H14A 9951 5.266 8.643 9.132 1.7643 -4.0566 -0.5825 139DOPC H14B 9952 5.315 8.729 8.985 0.1606 0.4118 2.0744 139DOPC H14C 9953 5.140 8.678 9.014 -0.5696 -2.4529 0.4429 139DOPC C15 9954 5.233 8.520 8.823 0.1150 -0.0956 0.9441 139DOPC H15A 9955 5.267 8.425 8.786 -1.9325 -1.3083 1.9997 139DOPC H15B 9956 5.274 8.602 8.765 -0.6857 -1.4316 -1.6594 139DOPC H15C 9957 5.125 8.525 8.815 0.1494 -1.6268 -1.7699 139DOPC 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143DOPC H17R10579 11.466 5.304 7.411 -0.0092 0.5093 0.1501 143DOPC H17S10580 11.452 5.422 7.270 0.8917 1.9292 0.3801 143DOPC C21810581 11.476 5.505 7.467 -0.3365 0.3504 0.1462 143DOPC H18R10582 11.519 5.479 7.567 -0.6040 -1.0727 -0.0867 143DOPC H18S10583 11.368 5.520 7.486 -0.2825 0.1464 0.6231 143DOPC H18T10584 11.537 5.593 7.437 2.2707 -1.4651 -0.2675 143DOPC C3310585 1.171 5.256 7.950 0.3251 0.1926 0.4240 143DOPC H3X10586 1.092 5.209 7.888 -0.1329 1.1776 0.2309 143DOPC H3Y10587 1.238 5.190 8.009 1.0163 2.4529 2.3297 143DOPC C3410588 1.253 5.349 7.852 0.0363 0.0485 -0.4822 143DOPC H4X10589 1.325 5.407 7.914 -2.3070 2.4961 0.0936 143DOPC H4Y10590 1.187 5.421 7.800 0.6176 0.7500 -0.2623 143DOPC C3510591 1.316 5.282 7.734 0.6999 -0.2022 0.6347 143DOPC H5X10592 1.250 5.222 7.668 0.8610 -1.9581 2.0095 143DOPC H5Y10593 1.391 5.210 7.773 0.6735 0.9592 3.0052 143DOPC C3610594 1.388 5.374 7.634 -0.9545 -0.2307 0.0488 143DOPC H6X10595 1.388 5.475 7.680 1.3096 -0.0048 -0.3507 143DOPC H6Y10596 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209DOPC C2119632 1.084 7.851 8.119 0.2869 0.0893 0.1302 209DOPC O2219633 1.186 7.783 8.110 -0.1628 -0.0784 0.0156 209DOPC C2219634 1.075 8.002 8.103 -0.8462 0.7481 -0.1817 209DOPC H2R19635 1.103 8.058 8.194 -0.4457 -1.1300 0.8906 209DOPC H2S19636 0.970 8.035 8.090 -1.1045 -0.4145 -1.1502 209DOPC C319637 0.967 7.615 7.968 -0.2285 0.4101 0.1451 209DOPC HX19638 0.956 7.505 7.961 2.6410 -0.0406 1.4414 209DOPC HY19639 1.072 7.632 7.937 -0.8351 0.3074 -2.1453 209DOPC O3119640 0.893 7.693 7.863 0.5666 -0.1517 -0.0829 209DOPC C3119641 0.789 7.645 7.799 -0.1108 -0.2431 0.2042 209DOPC O3219642 0.744 7.535 7.816 -0.3856 -0.0798 0.1709 209DOPC C3219643 0.764 7.744 7.684 0.1031 0.2531 -0.1318 209DOPC H2X19644 0.705 7.831 7.723 1.6778 1.4902 -0.4094 209DOPC H2Y19645 0.858 7.781 7.638 -1.2043 1.6279 -1.8515 209DOPC C2319646 1.152 8.058 7.974 -0.0367 -0.2848 -0.1392 209DOPC H3R19647 1.260 8.041 7.994 -0.0544 2.2870 3.0352 209DOPC H3S19648 1.151 8.169 7.975 0.6425 -0.2072 2.9930 209DOPC C2419649 1.099 8.002 7.841 0.0060 0.0754 -0.3399 209DOPC H4R19650 0.991 8.021 7.827 -0.2724 -1.3350 -0.1994 209DOPC H4S19651 1.126 7.894 7.841 -0.9581 -0.2735 -3.6811 209DOPC C2519652 1.184 8.061 7.723 -0.5807 0.3686 -0.2023 209DOPC H5R19653 1.289 8.027 7.740 -0.7211 0.1341 0.2068 209DOPC H5S19654 1.183 8.170 7.706 0.3932 0.1710 -1.7754 209DOPC C2619655 1.136 7.994 7.592 -0.7091 -0.9394 -0.0876 209DOPC H6R19656 1.025 7.993 7.593 -0.9260 3.0263 -1.9095 209DOPC H6S19657 1.169 7.887 7.589 -1.5399 -1.1798 -1.7095 209DOPC C2719658 1.181 8.078 7.473 -0.8702 0.1954 -0.2361 209DOPC H7R19659 1.290 8.102 7.474 -0.6741 -0.6508 0.4381 209DOPC H7S19660 1.140 8.180 7.489 1.5204 1.4161 -1.3537 209DOPC C2819661 1.123 8.024 7.343 -0.3615 0.6325 0.3178 209DOPC H8R19662 1.014 8.007 7.346 -0.2278 -0.2811 0.2813 209DOPC H8S19663 1.168 7.924 7.324 1.7744 1.8090 -1.2286 209DOPC C2919664 1.159 8.124 7.234 -0.7322 -0.0845 -0.4751 209DOPC H9R19665 1.094 8.212 7.229 2.3696 2.3933 -0.2192 209DOPC C21019666 1.263 8.130 7.147 0.0908 0.1320 0.9318 209DOPC H10R19667 1.278 8.217 7.082 -0.8693 -0.7847 -0.5984 209DOPC C21119668 1.364 8.019 7.129 0.4919 -1.3797 -0.3283 209DOPC H11R19669 1.342 7.974 7.030 0.6049 2.4257 -2.2535 209DOPC H11S19670 1.339 7.944 7.207 1.4566 -1.6492 -0.2760 209DOPC C21219671 1.510 8.058 7.142 0.6638 0.6066 0.3986 209DOPC H12R19672 1.538 8.131 7.064 -0.6000 -0.2550 -0.8965 209DOPC H12S19673 1.579 7.971 7.127 -0.6120 -0.9739 2.9027 209DOPC C21319674 1.548 8.114 7.279 0.0056 -0.5011 -0.3338 209DOPC H13R19675 1.498 8.065 7.365 -2.6021 3.0175 0.3892 209DOPC H13S19676 1.494 8.210 7.297 -0.5352 -0.7225 -0.7528 209DOPC C21419677 1.698 8.133 7.301 0.1929 -0.5053 0.4115 209DOPC H14R19678 1.756 8.154 7.208 0.2961 2.7813 1.1152 209DOPC H14S19679 1.728 8.035 7.343 0.3586 -0.1344 1.1684 209DOPC C21519680 1.736 8.236 7.411 -0.6999 -0.2267 0.0986 209DOPC H15R19681 1.702 8.339 7.385 -0.4431 -0.2541 -0.3558 209DOPC H15S19682 1.847 8.239 7.409 -0.6655 -1.3331 -1.0251 209DOPC C21619683 1.685 8.197 7.553 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0.8756 -0.5769 209DOPC H5Y19701 0.730 7.733 7.311 0.3682 1.1143 -1.3546 209DOPC C3619702 0.567 7.874 7.242 -0.0970 0.5144 -0.4174 209DOPC H6X19703 0.460 7.893 7.263 0.5632 2.6406 1.3862 209DOPC H6Y19704 0.632 7.963 7.254 1.7739 -0.3313 -3.2399 209DOPC C3719705 0.560 7.826 7.098 -0.6539 0.0825 0.5725 209DOPC H7X19706 0.663 7.797 7.068 -1.0882 0.5107 -1.4952 209DOPC H7Y19707 0.492 7.739 7.099 1.0927 -1.3557 0.3011 209DOPC C3819708 0.518 7.937 6.991 0.2534 0.2743 -0.6574 209DOPC H8X19709 0.589 8.022 6.994 -2.4043 2.6537 -0.7302 209DOPC H8Y19710 0.426 7.988 7.026 0.0162 0.7131 -1.8593 209DOPC C3919711 0.506 7.892 6.844 0.1901 -0.2750 -0.5650 209DOPC H9X19712 0.601 7.873 6.793 0.3173 2.5042 -1.5853 209DOPC C31019713 0.392 7.882 6.772 0.0051 -0.6139 0.5021 209DOPC H10X19714 0.399 7.841 6.670 0.2439 1.0384 -0.1815 209DOPC C31119715 0.250 7.900 6.826 -0.7807 -0.2830 -0.0475 209DOPC H11X19716 0.261 7.904 6.936 1.1186 2.2515 -0.2296 209DOPC H11Y19717 0.198 7.802 6.816 2.0876 -1.8701 -0.5870 209DOPC C31219718 0.169 8.020 6.784 0.0438 -0.3482 -0.0480 209DOPC H12X19719 0.134 8.012 6.679 -0.1032 -1.9136 0.1032 209DOPC H12Y19720 0.242 8.103 6.795 -1.8920 1.4513 -0.2726 209DOPC C31319721 0.049 8.029 6.871 -0.0286 -0.2980 0.4611 209DOPC H13X19722 -0.029 8.079 6.810 1.8399 0.9927 -1.0374 209DOPC H13Y19723 0.018 7.925 6.892 2.1054 -1.2294 -0.6727 209DOPC C31419724 0.077 8.096 7.010 -0.1015 0.8936 -0.4448 209DOPC H14X19725 0.166 8.043 7.052 -0.7949 0.6698 0.7854 209DOPC H14Y19726 0.098 8.202 6.984 1.4233 0.3817 -1.4252 209DOPC C31519727 11.563 8.092 7.101 1.2451 -0.5473 0.0274 209DOPC H15X19728 11.530 7.994 7.143 -2.8316 1.1719 1.2617 209DOPC H15Y19729 11.480 8.130 7.038 -0.6694 -1.9295 1.6041 209DOPC C31619730 11.580 8.176 7.228 -0.9443 -0.0809 0.2374 209DOPC H16X19731 11.687 8.171 7.255 -1.5466 -1.2797 2.7451 209DOPC H16Y19732 11.555 8.279 7.196 1.6487 0.6564 0.4285 209DOPC C31719733 11.492 8.147 7.357 -0.2440 -0.0344 0.2750 209DOPC H17X19734 11.542 8.202 7.439 1.1782 -2.1407 0.8745 209DOPC H17Y19735 11.391 8.189 7.334 0.2815 0.6589 -0.8964 209DOPC C31819736 11.471 7.998 7.401 0.1153 -0.7938 0.9688 209DOPC H18X19737 11.566 7.940 7.404 2.4618 2.3843 -2.6121 209DOPC H18Y19738 11.419 8.008 7.499 -0.1972 2.5435 0.5800 209DOPC H18Z19739 11.397 7.951 7.332 -1.1269 1.0469 0.9785 210DOPC N19740 9.278 9.210 8.599 0.0563 0.1843 -0.6689 210DOPC C1219741 9.279 9.079 8.526 0.6426 0.1911 -0.0551 210DOPC H12A19742 9.372 9.025 8.541 0.9737 1.3244 2.5688 210DOPC H12B19743 9.278 9.101 8.420 -2.1128 -1.8464 -0.5577 210DOPC C1319744 9.268 9.173 8.749 -0.1713 0.6710 0.2377 210DOPC H13A19745 9.354 9.118 8.782 -1.0693 -0.6383 0.4544 210DOPC H13B19746 9.272 9.261 8.811 2.4213 -1.0356 2.7163 210DOPC H13C19747 9.185 9.107 8.767 -0.3745 0.5498 -1.0429 210DOPC C1419748 9.154 9.284 8.567 0.4816 0.4027 0.5663 210DOPC H14A19749 9.066 9.222 8.555 0.0848 1.2943 -1.4171 210DOPC H14B19750 9.139 9.365 8.637 1.4404 0.2388 0.9816 210DOPC H14C19751 9.167 9.309 8.463 0.8516 -2.4813 -0.1762 210DOPC C1519752 9.395 9.306 8.575 -1.0991 0.0563 0.0738 210DOPC H15A19753 9.488 9.255 8.594 -1.2222 -0.2872 -0.2351 210DOPC H15B19754 9.398 9.392 8.640 -3.6519 1.0338 -0.9368 210DOPC H15C19755 9.406 9.343 8.474 -1.2545 -0.8835 -0.2958 210DOPC C1119756 9.162 8.969 8.556 -1.1224 0.2079 -0.4195 210DOPC H11A19757 9.195 8.879 8.500 1.0164 0.1681 0.7831 210DOPC H11B19758 9.166 8.947 8.665 1.1385 3.3749 0.2668 210DOPC P19759 8.902 8.968 8.581 0.1039 0.3678 0.4458 210DOPC O1319760 8.825 9.092 8.610 -0.0546 0.4657 0.2216 210DOPC O1419761 8.921 8.875 8.696 0.2931 0.3997 0.1628 210DOPC O1219762 9.038 9.024 8.532 -0.6829 -1.3628 -0.2484 210DOPC O1119763 8.851 8.910 8.446 0.6682 0.1670 0.4457 210DOPC C119764 8.929 8.877 8.326 -0.2591 0.3617 -0.1821 210DOPC HA19765 8.885 8.785 8.282 1.5731 -0.9463 0.5628 210DOPC HB19766 9.034 8.848 8.350 -0.2743 0.8487 0.4841 210DOPC C219767 8.911 8.988 8.219 -0.2713 0.1642 0.0689 210DOPC HS19768 8.977 9.065 8.263 -1.0299 0.5879 0.4851 210DOPC O2119769 8.775 9.021 8.212 0.1901 -0.4618 0.4269 210DOPC C2119770 8.740 9.154 8.215 -0.1163 -0.5432 -0.3108 210DOPC O2219771 8.820 9.245 8.226 -0.2185 -0.1068 -0.6975 210DOPC C2219772 8.592 9.153 8.208 -0.5751 0.1080 0.5309 210DOPC H2R19773 8.557 9.122 8.309 -2.0519 0.4559 0.1508 210DOPC H2S19774 8.558 9.084 8.128 1.9949 0.5948 -1.0822 210DOPC C319775 8.968 8.931 8.084 0.3746 -0.6730 0.9976 210DOPC HX19776 8.889 8.854 8.073 1.6664 -1.8944 -0.0360 210DOPC HY19777 9.068 8.881 8.085 -0.0508 -1.8103 -1.9715 210DOPC O3119778 8.950 9.035 7.983 -0.1092 0.1489 0.4130 210DOPC C3119779 9.034 9.144 7.975 -0.2308 0.5136 0.1302 210DOPC O3219780 9.141 9.146 8.034 -0.0054 0.4457 0.1901 210DOPC C3219781 8.975 9.235 7.868 0.0194 0.9195 0.4974 210DOPC H2X19782 9.012 9.201 7.770 -0.0039 0.0132 0.7939 210DOPC H2Y19783 8.867 9.208 7.870 0.7204 -2.1908 1.1985 210DOPC C2319784 8.537 9.294 8.171 0.0966 -0.4375 0.0295 210DOPC H3R19785 8.571 9.369 8.244 -0.8871 0.7428 -0.6901 210DOPC H3S19786 8.428 9.285 8.193 -0.0680 -2.2560 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210DOPC C21619821 8.543 10.046 6.859 0.0368 0.9802 -0.4364 210DOPC H16R19822 8.591 9.960 6.807 0.9639 2.3066 -1.8799 210DOPC H16S19823 8.617 10.100 6.922 2.1655 -1.0027 -1.0937 210DOPC C21719824 8.518 10.146 6.743 0.0194 0.0032 0.0089 210DOPC H17R19825 8.614 10.175 6.695 -1.3874 1.6052 -2.0140 210DOPC H17S19826 8.476 10.235 6.795 1.7985 -0.1215 1.7568 210DOPC C21819827 8.420 10.097 6.638 -0.2363 -0.4730 0.0302 210DOPC H18R19828 8.414 10.173 6.557 -0.1735 -1.3794 -0.8376 210DOPC H18S19829 8.315 10.102 6.673 -1.0177 1.7183 -2.2513 210DOPC H18T19830 8.452 10.003 6.589 0.4887 0.6877 -1.8780 210DOPC C3319831 9.009 9.386 7.879 -0.6333 0.8712 -0.1201 210DOPC H3X19832 9.120 9.396 7.884 -0.3145 -0.6083 -2.7607 210DOPC H3Y19833 8.976 9.435 7.973 0.1389 -0.3453 0.8003 210DOPC C3419834 8.937 9.457 7.765 -0.4218 -0.2633 0.6464 210DOPC H4X19835 8.910 9.560 7.795 -0.2310 0.4184 -1.4186 210DOPC H4Y19836 8.838 9.410 7.746 -0.8697 1.0836 -0.5165 210DOPC C3519837 9.014 9.464 7.630 -0.0381 -0.3963 0.0785 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334DOPC H15A36865 2.904 1.988 4.554 -0.9467 -0.5714 1.5383 334DOPC H15B36866 2.825 2.147 4.542 -1.8624 -0.7856 0.5660 334DOPC H15C36867 2.846 2.091 4.695 -1.3976 -1.9942 -0.9764 334DOPC C1136868 2.986 2.212 4.850 -1.0738 0.0370 -0.8828 334DOPC H11A36869 3.042 2.119 4.871 -1.5461 -0.0480 0.0488 334DOPC H11B36870 3.023 2.280 4.929 1.6492 -1.6091 -0.6143 334DOPC P36871 2.739 2.291 4.860 -0.5223 -0.0285 -0.0661 334DOPC O1336872 2.613 2.254 4.791 0.4833 -0.1648 0.1810 334DOPC O1436873 2.799 2.419 4.811 -0.1924 -0.5239 -0.2614 334DOPC O1236874 2.848 2.182 4.857 -0.8409 -0.2439 -0.6334 334DOPC O1136875 2.706 2.300 5.015 0.1431 -0.0462 -0.1007 334DOPC C136876 2.603 2.402 5.053 0.8455 -0.5117 0.4915 334DOPC HA36877 2.504 2.388 5.006 1.3902 -1.2824 -0.4677 334DOPC HB36878 2.635 2.507 5.035 1.8533 -0.7513 0.8009 334DOPC C236879 2.587 2.406 5.206 -0.3853 -0.3091 0.4652 334DOPC HS36880 2.489 2.457 5.216 -1.6830 -2.0386 -2.1340 334DOPC O2136881 2.702 2.468 5.273 0.4976 -0.4765 0.3924 334DOPC 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334DOPC H10R36917 2.866 3.028 6.244 1.7489 1.0248 0.4807 334DOPC C21136918 2.967 2.827 6.280 0.2759 -0.1719 0.5419 334DOPC H11R36919 3.021 2.774 6.199 0.8871 1.4916 -0.1825 334DOPC H11S36920 2.920 2.754 6.350 -0.2917 1.1906 1.6429 334DOPC C21236921 3.055 2.898 6.385 -0.5883 0.3190 0.4924 334DOPC H12R36922 3.111 2.987 6.349 -0.3799 -0.0866 -0.2028 334DOPC H12S36923 3.131 2.825 6.421 -1.0342 -0.5726 -0.3387 334DOPC C21336924 2.974 2.929 6.510 0.3305 -0.1534 -0.1700 334DOPC H13R36925 2.964 2.840 6.576 1.8614 0.3625 0.8121 334DOPC H13S36926 2.869 2.961 6.492 -0.7744 -2.9603 0.6900 334DOPC C21436927 3.052 3.033 6.600 -0.0568 0.2995 -0.1980 334DOPC H14R36928 2.982 3.047 6.685 0.3572 -1.1096 0.4051 334DOPC H14S36929 3.076 3.131 6.552 3.2164 0.2801 1.1691 334DOPC C21536930 3.187 2.973 6.657 0.3493 -0.2665 1.1503 334DOPC H15R36931 3.262 2.972 6.575 0.3991 3.4527 0.9717 334DOPC H15S36932 3.168 2.869 6.691 -0.7353 -0.7572 -0.7960 334DOPC C21636933 3.250 3.053 6.769 -0.4948 0.7044 0.5513 334DOPC 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5.392 2.3927 -0.4064 -1.4347 431DOPC H4Y50334 0.235 1.584 5.300 1.4030 1.5857 0.2048 431DOPC C3550335 0.074 1.564 5.447 -0.1271 0.5948 -0.7312 431DOPC H5X50336 0.035 1.469 5.405 1.2175 -1.6698 2.6737 431DOPC H5Y50337 -0.013 1.626 5.476 -1.6764 -2.5458 1.9854 431DOPC C3650338 0.142 1.533 5.583 0.5205 -0.3885 -0.0702 431DOPC H6X50339 0.223 1.458 5.573 2.0186 1.3667 -1.8941 431DOPC H6Y50340 0.195 1.621 5.623 -3.3311 1.2012 2.1133 431DOPC C3750341 11.645 1.497 5.682 0.2748 -0.5165 -0.0369 431DOPC H7X50342 11.591 1.592 5.702 -0.2684 -0.8656 0.1893 431DOPC H7Y50343 11.579 1.417 5.642 0.2578 -0.2588 -0.5381 431DOPC C3850344 0.103 1.462 5.810 -0.1320 0.1494 -0.4085 431DOPC H8X50345 0.153 1.552 5.852 0.7690 -0.8201 0.6733 431DOPC H8Y50346 0.176 1.382 5.786 0.2943 0.3767 0.1062 431DOPC C3950347 11.611 1.423 5.920 -0.0668 -0.1632 -0.0228 431DOPC H9X50348 11.543 1.345 5.881 0.2412 -1.2477 1.5393 431DOPC C31050349 11.591 1.462 6.044 0.1649 -0.3120 0.0754 431DOPC H10X50350 11.503 1.424 6.098 1.2183 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432DOPC H8S50437 9.729 2.271 5.820 0.2107 1.4258 0.5350 432DOPC C2950438 9.791 2.088 5.918 -0.9540 0.1754 -0.5048 432DOPC H9R50439 9.725 2.002 5.903 0.7958 -1.5861 1.3581 432DOPC C21050440 9.924 2.065 5.945 -0.4977 -0.2010 -0.1041 432DOPC H10R50441 9.952 1.959 5.950 -0.9580 -0.3575 -0.6371 432DOPC C21150442 10.035 2.173 5.966 -0.8640 0.3426 0.0764 432DOPC H11R50443 10.103 2.156 6.053 2.0519 2.2322 -1.6928 432DOPC H11S50444 9.981 2.269 5.955 -0.9681 0.0960 -1.7424 432DOPC C21250445 10.140 2.172 5.844 0.1029 -0.2444 0.5328 432DOPC H12R50446 10.076 2.192 5.756 0.3357 -2.1126 -0.1021 432DOPC H12S50447 10.188 2.072 5.847 1.6020 0.3719 -0.9497 432DOPC C21350448 10.250 2.284 5.852 0.9082 -0.3447 0.6523 432DOPC H13R50449 10.207 2.383 5.824 -2.6204 -1.5958 1.1870 432DOPC H13S50450 10.318 2.268 5.766 -2.2824 4.2988 -3.2783 432DOPC C21450451 10.330 2.287 5.981 -0.0041 -0.8211 -0.0451 432DOPC H14R50452 10.399 2.200 5.987 0.0409 -0.7019 1.5310 432DOPC H14S50453 10.263 2.281 6.069 0.0388 0.6186 0.1107 432DOPC C21550454 10.413 2.416 5.999 0.5355 0.0437 -0.6268 432DOPC H15R50455 10.338 2.498 6.006 -0.3068 -0.7831 0.5990 432DOPC H15S50456 10.468 2.440 5.906 2.6420 -0.0386 0.5433 432DOPC C21650457 10.514 2.418 6.119 0.7640 0.1665 -0.6153 432DOPC H16R50458 10.592 2.344 6.092 0.1618 -1.8096 2.6012 432DOPC H16S50459 10.465 2.383 6.212 1.1371 2.2617 0.4354 432DOPC C21750460 10.584 2.554 6.141 0.7516 -0.3090 0.4927 432DOPC H17R50461 10.670 2.574 6.074 -0.3308 1.4269 -0.4569 432DOPC H17S50462 10.622 2.546 6.245 2.2286 1.6328 0.1660 432DOPC C21850463 10.487 2.677 6.147 -0.4337 0.4290 0.0231 432DOPC H18R50464 10.448 2.701 6.046 -3.9399 -1.5601 0.7210 432DOPC H18S50465 10.531 2.766 6.197 0.6051 -0.2622 0.3702 432DOPC H18T50466 10.404 2.649 6.216 -1.3588 1.2260 -0.7383 432DOPC C3350467 9.848 2.642 5.821 0.5406 -0.0557 -0.2506 432DOPC H3X50468 9.795 2.545 5.815 -1.3273 0.4777 3.9480 432DOPC H3Y50469 9.782 2.723 5.781 1.7481 0.2197 -1.7721 432DOPC C3450470 9.874 2.661 5.975 -0.2156 0.2334 0.1287 432DOPC H4X50471 9.777 2.646 6.026 -0.1946 -0.7425 -0.0986 432DOPC H4Y50472 9.909 2.766 5.983 -2.2366 1.0778 -1.2501 432DOPC C3550473 9.977 2.567 6.034 0.1486 -0.5765 0.6907 432DOPC H5X50474 10.080 2.575 5.993 0.4630 -1.2379 1.3169 432DOPC H5Y50475 9.938 2.464 6.019 1.9017 -0.9865 -1.7491 432DOPC C3650476 9.996 2.595 6.182 -0.4324 0.4976 0.6096 432DOPC H6X50477 10.016 2.703 6.199 -1.1940 0.5400 1.3428 432DOPC H6Y50478 9.900 2.576 6.235 -1.0675 1.5828 -0.1310 432DOPC C3750479 10.100 2.492 6.246 -0.0682 0.4858 -0.6217 432DOPC H7X50480 10.056 2.392 6.224 0.0630 0.7476 -2.1594 432DOPC H7Y50481 10.190 2.503 6.182 -1.4348 -0.8342 -2.9353 432DOPC C3850482 10.116 2.521 6.386 -0.7550 0.3667 0.3621 432DOPC H8X50483 10.029 2.490 6.448 -0.9959 -1.2950 -0.7626 432DOPC H8Y50484 10.127 2.630 6.408 0.5426 0.1608 0.8251 432DOPC C3950485 10.244 2.448 6.440 -0.4037 -0.4136 0.3456 432DOPC H9X50486 10.322 2.419 6.368 -1.8095 1.4775 -2.0975 432DOPC C31050487 10.261 2.402 6.560 0.0163 0.4401 -0.3903 432DOPC H10X50488 10.356 2.353 6.586 -0.4053 0.5293 1.4730 432DOPC C31150489 10.167 2.416 6.677 -0.1599 0.2923 0.0424 432DOPC H11X50490 10.114 2.513 6.666 1.5427 1.5365 1.9773 432DOPC H11Y50491 10.229 2.419 6.770 -1.8713 2.3242 1.2291 432DOPC C31250492 10.055 2.305 6.679 -0.1909 0.1102 -0.1975 432DOPC H12X50493 10.098 2.203 6.685 -1.3600 -0.3576 1.1035 432DOPC H12Y50494 10.001 2.300 6.582 -1.1912 -1.8990 0.4154 432DOPC C31350495 9.962 2.330 6.796 -0.4740 -0.2196 -0.1515 432DOPC H13X50496 10.016 2.279 6.878 0.9583 2.5220 0.7233 432DOPC H13Y50497 9.951 2.440 6.802 -0.7720 -0.2697 0.2516 432DOPC C31450498 9.823 2.267 6.790 0.6123 0.3324 -0.8844 432DOPC H14X50499 9.780 2.313 6.698 1.1026 -0.7771 -1.6984 432DOPC H14Y50500 9.835 2.160 6.760 0.0383 0.6570 -2.3977 432DOPC C31550501 9.733 2.297 6.907 0.4984 0.5622 -0.1840 432DOPC H15X50502 9.737 2.405 6.931 -0.0072 0.6576 -0.5146 432DOPC H15Y50503 9.770 2.252 7.002 1.3252 0.5984 -0.4819 432DOPC C31650504 9.584 2.265 6.884 -0.2024 0.4943 0.1131 432DOPC H16X50505 9.530 2.269 6.981 -0.3360 -1.2147 0.1382 432DOPC H16Y50506 9.542 2.338 6.811 0.0015 1.9446 1.3894 432DOPC C31750507 9.560 2.120 6.841 0.5583 -0.1498 -0.2614 432DOPC H17X50508 9.560 2.110 6.730 -0.9679 0.1597 -0.3145 432DOPC H17Y50509 9.640 2.055 6.882 -0.5534 -0.5922 1.2997 432DOPC C31850510 9.432 2.064 6.896 0.5062 -1.1560 -0.4456 432DOPC H18X50511 9.355 2.119 6.837 3.1617 0.2438 -2.8915 432DOPC H18Y50512 9.419 1.954 6.889 -0.1775 -1.3187 2.4260 432DOPC H18Z50513 9.420 2.094 7.002 -0.2681 -3.6196 0.2153 433DOPC N50514 3.479 10.499 4.848 -0.5822 0.0647 0.4679 433DOPC C1250515 3.337 10.520 4.792 0.1663 0.7344 0.2800 433DOPC H12A50516 3.315 10.626 4.791 0.0951 0.7372 -1.3051 433DOPC H12B50517 3.271 10.465 4.857 -0.0856 -1.5238 -1.7289 433DOPC C1350518 3.532 10.359 4.838 -0.0415 -0.7694 -0.0422 433DOPC H13A50519 3.618 10.363 4.904 -1.3255 1.1196 1.6479 433DOPC H13B50520 3.470 10.279 4.876 -2.5260 0.2265 -1.7815 433DOPC H13C50521 3.561 10.336 4.737 -1.3954 -0.0980 -0.6094 433DOPC C1450522 3.485 10.539 4.995 -0.2746 -0.1796 -0.1248 433DOPC H14A50523 3.444 10.467 5.063 2.4011 -0.1014 1.7244 433DOPC H14B50524 3.588 10.548 5.025 -0.8609 -1.3355 2.4545 433DOPC H14C50525 3.443 10.638 5.011 2.5111 0.9904 0.5650 433DOPC C1550526 3.565 10.591 4.766 0.5172 0.3697 -0.0862 433DOPC H15A50527 3.667 10.571 4.795 -0.0402 1.0906 2.6418 433DOPC H15B50528 3.537 10.693 4.789 0.2507 0.3102 -0.1439 433DOPC H15C50529 3.550 10.574 4.661 1.7190 0.1206 -0.2325 433DOPC C1150530 3.311 10.444 4.655 -0.0336 -0.3187 0.0927 433DOPC H11A50531 3.324 10.337 4.683 -0.1012 0.6886 4.8293 433DOPC H11B50532 3.208 10.475 4.627 -0.0702 1.6972 2.1519 433DOPC P50533 3.418 10.379 4.438 -0.2113 0.3270 0.1222 433DOPC O1350534 3.512 10.433 4.339 0.2877 0.4036 0.5771 433DOPC O1450535 3.282 10.352 4.392 0.3283 0.0559 0.0599 433DOPC O1250536 3.408 10.484 4.554 0.1939 0.0547 -0.2435 433DOPC O1150537 3.475 10.244 4.507 0.2056 -0.0348 0.1695 433DOPC C150538 3.581 10.171 4.440 0.4591 0.5797 0.5085 433DOPC HA50539 3.627 10.222 4.353 1.0208 -1.1889 -0.2898 433DOPC HB50540 3.524 10.088 4.394 -1.1819 0.2256 3.0069 433DOPC C250541 3.688 10.123 4.546 0.1733 0.6540 -0.0016 433DOPC HS50542 3.745 10.037 4.506 1.6440 1.3902 0.4366 433DOPC O2150543 3.634 10.099 4.682 0.2840 0.3833 0.5434 433DOPC C2150544 3.542 10.010 4.688 0.8396 1.0343 0.2986 433DOPC O2250545 3.510 9.936 4.597 0.0799 -0.1062 -0.4493 433DOPC C2250546 3.461 10.020 4.814 -0.0453 0.2308 0.0900 433DOPC H2R50547 3.402 9.926 4.812 0.3810 -0.0318 -2.1381 433DOPC H2S50548 3.388 10.103 4.805 -0.2130 -0.0811 -1.6578 433DOPC C350549 3.795 10.226 4.572 -0.5244 0.2962 0.1801 433DOPC HX50550 3.771 10.331 4.599 0.0568 0.8864 -1.4673 433DOPC HY50551 3.834 10.233 4.468 -0.8094 1.0360 0.1205 433DOPC O3150552 3.910 10.167 4.644 0.2396 -0.4728 -0.2388 433DOPC C3150553 3.925 10.211 4.774 -0.8328 0.5282 -0.3806 433DOPC O3250554 3.861 10.295 4.837 -0.6185 -0.1088 -0.2231 433DOPC C3250555 4.045 10.138 4.833 0.4225 -0.2949 0.2548 433DOPC H2X50556 4.023 10.116 4.939 -3.8312 1.1068 -0.1505 433DOPC H2Y50557 4.052 10.034 4.794 0.6532 0.7723 -2.9064 433DOPC C2350558 3.553 10.017 4.936 0.2881 0.2402 -0.6572 433DOPC H3R50559 3.639 10.086 4.931 0.1858 0.7534 2.5998 433DOPC H3S50560 3.594 9.914 4.939 1.1616 0.5331 -1.8607 433DOPC C2450561 3.464 10.045 5.062 0.0769 -0.1589 -0.2104 433DOPC H4R50562 3.430 9.952 5.112 -1.7879 0.8299 0.4919 433DOPC H4S50563 3.371 10.097 5.029 -0.8682 -2.7236 -1.8875 433DOPC C2550564 3.536 10.140 5.163 0.0179 -0.1391 0.8403 433DOPC H5R50565 3.551 10.245 5.128 0.5893 -0.6463 -0.5237 433DOPC H5S50566 3.634 10.097 5.191 0.0696 -1.3251 -0.9877 433DOPC C2650567 3.459 10.161 5.292 0.0511 -0.4282 -1.1859 433DOPC H6R50568 3.442 10.065 5.345 1.7655 -1.3812 -2.2534 433DOPC H6S50569 3.357 10.191 5.258 -0.3361 0.0517 0.3119 433DOPC C2750570 3.524 10.261 5.388 0.0889 -0.5396 0.6680 433DOPC H7R50571 3.522 10.356 5.331 0.8351 0.0203 1.5503 433DOPC H7S50572 3.632 10.238 5.403 0.1308 0.2800 1.7373 433DOPC C2850573 3.462 10.271 5.526 -0.5720 0.1891 -0.1440 433DOPC H8R50574 3.500 10.188 5.589 1.0251 1.9832 1.3683 433DOPC H8S50575 3.353 10.257 5.508 -0.3609 -0.8230 -0.6649 433DOPC C2950576 3.496 10.400 5.598 0.5728 -0.5616 -0.2562 433DOPC H9R50577 3.483 10.488 5.534 -1.5683 -0.3191 0.4187 433DOPC C21050578 3.549 10.420 5.723 -0.6701 -0.2417 0.4044 433DOPC H10R50579 3.578 10.524 5.742 -1.3768 0.2691 -1.1429 433DOPC C21150580 3.602 10.321 5.820 0.0308 -0.2937 -0.3581 433DOPC H11R50581 3.711 10.338 5.838 -0.3463 2.6415 -0.3812 433DOPC H11S50582 3.581 10.218 5.784 -1.6560 0.8427 -2.8868 433DOPC C21250583 3.545 10.354 5.959 -0.1346 -0.0465 0.2144 433DOPC H12R50584 3.572 10.459 5.981 -2.6807 1.2754 -2.4274 433DOPC H12S50585 3.607 10.301 6.036 2.0200 1.4592 -0.3975 433DOPC C21350586 3.394 10.350 5.971 0.5046 0.7477 -0.0390 433DOPC H13R50587 3.346 10.382 5.876 -1.4335 -2.5163 -0.2760 433DOPC H13S50588 3.358 10.411 6.056 -0.6788 -0.5664 0.4321 433DOPC C21450589 3.351 10.201 5.998 0.5544 -0.4642 -0.1359 433DOPC H14R50590 3.390 10.175 6.099 2.1113 -0.9943 -0.8345 433DOPC H14S50591 3.398 10.140 5.918 1.1943 -0.1000 -0.0509 433DOPC C21550592 3.206 10.173 5.982 0.3784 0.3417 0.4038 433DOPC H15R50593 3.205 10.067 5.949 -0.9214 0.8005 -1.1824 433DOPC H15S50594 3.164 10.230 5.897 0.2612 -2.0087 -1.2074 433DOPC C21650595 3.130 10.194 6.113 0.7378 0.2358 0.2306 433DOPC H16R50596 3.024 10.198 6.078 0.5371 0.5094 0.8510 433DOPC H16S50597 3.153 10.293 6.159 -1.2787 1.5864 -1.4564 433DOPC C21750598 3.137 10.083 6.215 0.1902 -0.5464 -0.1854 433DOPC H17R50599 3.245 10.081 6.242 0.1294 0.1899 0.1203 433DOPC H17S50600 3.109 9.984 6.172 1.2864 -0.0333 -2.2154 433DOPC C21850601 3.064 10.112 6.344 -0.2195 0.4822 0.0684 433DOPC H18R50602 3.097 10.044 6.426 1.2912 -0.6028 -1.3590 433DOPC H18S50603 2.955 10.114 6.323 -0.2500 -0.2551 0.1153 433DOPC H18T50604 3.094 10.211 6.384 1.8859 -0.5352 1.1813 433DOPC C3350605 4.187 10.207 4.823 -0.0548 -0.2412 0.3746 433DOPC H3X50606 4.218 10.246 4.724 -1.9734 -1.8776 -0.9367 433DOPC 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434DOPC C21450727 8.728 0.335 6.771 -0.8352 -0.0734 0.1996 434DOPC H14R50728 8.716 0.432 6.718 -1.1010 0.0320 0.4533 434DOPC H14S50729 8.831 0.337 6.813 -1.5007 -0.4061 1.8994 434DOPC C21550730 8.629 0.322 6.884 0.4009 -0.1528 -0.1753 434DOPC H15R50731 8.535 0.276 6.848 -0.0225 1.6198 -1.4399 434DOPC H15S50732 8.601 0.427 6.907 1.7466 0.1821 0.0254 434DOPC C21650733 8.689 0.240 6.997 -0.5216 -0.0961 0.2574 434DOPC H16R50734 8.797 0.265 7.006 0.3504 -2.7643 -1.6551 434DOPC H16S50735 8.693 0.131 6.976 0.0079 0.4549 -3.0204 434DOPC C21750736 8.606 0.277 7.121 0.6863 -0.2174 -0.4014 434DOPC H17R50737 8.509 0.225 7.108 0.1441 0.9968 -1.5168 434DOPC H17S50738 8.598 0.388 7.126 1.6583 -0.1317 -0.5542 434DOPC C21850739 8.668 0.217 7.248 -0.1839 0.3756 0.0931 434DOPC H18R50740 8.725 0.127 7.218 -0.8907 -0.0984 0.1583 434DOPC H18S50741 8.586 0.172 7.308 0.0303 1.0811 0.9373 434DOPC H18T50742 8.728 0.293 7.303 -0.2159 1.7015 -1.6204 434DOPC C3350743 7.917 0.097 5.893 -0.9719 -0.5072 -0.1637 434DOPC H3X50744 7.839 0.018 5.895 -0.3657 -1.1058 0.4381 434DOPC H3Y50745 7.857 0.189 5.907 0.4643 0.4103 0.1510 434DOPC C3450746 8.011 0.069 6.005 0.4875 0.4635 -0.0139 434DOPC H4X50747 8.070 0.162 6.022 1.4562 -0.2378 0.5767 434DOPC H4Y50748 8.083 -0.012 5.981 0.0427 0.2677 -0.6942 434DOPC C3550749 7.932 0.025 6.139 -0.7529 -0.6452 0.8657 434DOPC H5X50750 7.903 -0.081 6.120 3.3656 -1.5358 -1.8273 434DOPC H5Y50751 7.851 0.100 6.142 0.3985 0.8225 -1.5233 434DOPC C3650752 8.029 0.037 6.261 -0.4258 0.2927 0.3594 434DOPC H6X50753 8.110 -0.034 6.234 -0.8507 -0.1104 0.1272 434DOPC H6Y50754 8.087 0.131 6.259 -2.3046 1.6295 -4.3916 434DOPC C3750755 7.963 11.606 6.395 0.0103 -0.1083 -0.0930 434DOPC H7X50756 7.910 11.509 6.385 -0.3752 0.2595 -2.1102 434DOPC H7Y50757 8.035 11.593 6.478 0.1412 1.8400 0.1552 434DOPC C3850758 7.848 0.095 6.444 0.8163 0.2339 -0.2706 434DOPC H8X50759 7.764 0.105 6.373 -0.8467 0.8145 1.7045 434DOPC H8Y50760 7.904 0.191 6.439 1.9691 -0.4541 -1.1555 434DOPC C3950761 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8.304 0.209 6.643 -0.6967 -0.3698 0.4230 434DOPC H15Y50779 8.377 0.362 6.674 0.4314 -1.3870 0.9454 434DOPC C31650780 8.261 0.343 6.487 0.0555 -0.2120 -0.0965 434DOPC H16X50781 8.176 0.280 6.450 1.3591 -0.0759 -3.7090 434DOPC H16Y50782 8.228 0.449 6.480 3.4407 0.9602 0.2636 434DOPC C31750783 8.388 0.320 6.398 -0.1807 0.4545 0.3208 434DOPC H17X50784 8.480 0.366 6.441 -0.2909 0.5242 0.4830 434DOPC H17Y50785 8.396 0.209 6.397 -1.0971 0.3851 -0.5714 434DOPC C31850786 8.363 0.365 6.256 0.0300 0.2420 0.6093 434DOPC H18X50787 8.270 0.329 6.208 0.3040 -0.7394 0.7877 434DOPC H18Y50788 8.353 0.475 6.265 -2.8709 0.0031 1.2762 434DOPC H18Z50789 8.450 0.348 6.190 -0.0578 -1.4768 0.8968 435DOPC N50790 1.378 9.393 4.321 -0.3499 -0.6988 -0.0689 435DOPC C1250791 1.413 9.428 4.463 0.3962 0.2455 0.1417 435DOPC H12A50792 1.362 9.516 4.499 -0.7551 0.2853 -1.5002 435DOPC H12B50793 1.518 9.449 4.474 0.7301 -2.0511 2.1727 435DOPC C1350794 1.419 9.505 4.227 0.7889 -0.1565 -0.0116 435DOPC H13A50795 1.355 9.591 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5.843 -0.6841 0.2817 -0.5332 453DOPC H5X53372 9.398 0.483 5.807 0.8117 -1.6930 -0.7611 453DOPC H5Y53373 9.364 0.323 5.869 0.3138 0.8307 -0.3592 453DOPC C3653374 9.236 0.479 5.962 -0.3445 -0.8558 0.7059 453DOPC H6X53375 9.142 0.421 5.969 -1.0774 0.2198 0.1186 453DOPC H6Y53376 9.294 0.488 6.056 0.2677 -0.0988 0.2672 453DOPC C3753377 9.204 0.631 5.941 -0.9766 -0.5798 0.4921 453DOPC H7X53378 9.289 0.690 5.982 -1.7383 1.0218 -0.1490 453DOPC H7Y53379 9.189 0.648 5.832 -0.5547 -1.0517 0.3540 453DOPC C3853380 9.078 0.684 6.010 0.0900 0.4794 -0.3108 453DOPC H8X53381 8.991 0.630 5.966 -1.4307 3.6361 -1.4458 453DOPC H8Y53382 9.054 0.785 5.971 -1.3527 1.2440 2.2939 453DOPC C3953383 9.091 0.674 6.158 0.4950 0.4519 0.7978 453DOPC H9X53384 9.100 0.570 6.194 -2.3482 -0.5945 -1.0522 453DOPC C31053385 9.091 0.778 6.235 -0.1613 -0.3417 0.1981 453DOPC H10X53386 9.094 0.756 6.342 -0.6479 2.4760 0.8651 453DOPC C31153387 9.079 0.920 6.210 0.1945 -0.2699 0.3119 453DOPC H11X53388 8.980 0.954 6.247 -1.1044 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471DOPC H4R55806 2.933 11.238 5.692 -0.3646 -0.6925 -1.5189 471DOPC H4S55807 2.862 11.316 5.555 -1.3096 -1.4244 0.5220 471DOPC C2555808 2.938 11.452 5.702 -0.5751 0.0115 0.2443 471DOPC H5R55809 2.897 11.524 5.627 -1.2505 -0.3686 0.2442 471DOPC H5S55810 3.040 11.489 5.726 -1.0685 2.0795 -0.6037 471DOPC C2655811 2.838 11.441 5.815 0.3703 0.3979 -0.0080 471DOPC H6R55812 2.846 11.522 5.891 -3.1572 -0.2871 1.3054 471DOPC H6S55813 2.859 11.345 5.867 -0.1377 -1.0679 -2.3264 471DOPC C2755814 2.687 11.433 5.775 -0.5754 -0.2582 0.0047 471DOPC H7R55815 2.671 11.344 5.711 -0.5656 0.2314 -0.6994 471DOPC H7S55816 2.668 11.530 5.723 2.0189 0.0653 -0.4742 471DOPC C2855817 2.613 11.422 5.909 0.3665 0.0871 0.2864 471DOPC H8R55818 2.653 11.496 5.981 1.5019 -1.9134 1.8393 471DOPC H8S55819 2.643 11.321 5.945 -3.5442 -1.2503 0.3019 471DOPC C2955820 2.466 11.434 5.890 0.4243 -0.1097 -0.2665 471DOPC H9R55821 2.418 11.389 5.801 -2.8841 0.4954 1.0583 471DOPC C21055822 2.385 11.478 5.986 -0.3221 0.4336 -0.2748 471DOPC H10R55823 2.278 11.458 5.970 -0.5150 1.2645 -0.0989 471DOPC C21155824 2.416 11.541 6.123 -0.1817 0.1260 0.0867 471DOPC H11R55825 2.346 11.625 6.144 1.7709 1.4501 1.5930 471DOPC H11S55826 2.520 11.579 6.126 -0.8183 2.2746 -2.1119 471DOPC C21255827 2.396 11.445 6.245 -0.0725 0.1759 0.2084 471DOPC H12R55828 2.298 11.394 6.256 0.8639 -1.6332 0.5751 471DOPC H12S55829 2.413 11.501 6.339 0.7859 0.2327 0.0296 471DOPC C21355830 2.499 11.334 6.232 -0.5207 -0.1282 0.2031 471DOPC H13R55831 2.599 11.381 6.237 -0.7262 0.3962 -0.5198 471DOPC H13S55832 2.494 11.292 6.130 -0.7546 1.8785 -0.6476 471DOPC C21455833 2.487 11.217 6.334 -0.1740 -0.3727 0.1718 471DOPC H14R55834 2.383 11.180 6.327 -0.8008 1.2286 0.4523 471DOPC H14S55835 2.497 11.251 6.440 -3.4139 -0.8155 0.7037 471DOPC C21555836 2.574 11.095 6.290 0.3933 -0.6687 0.6134 471DOPC H15R55837 2.679 11.126 6.270 0.9611 -2.8212 -0.0267 471DOPC H15S55838 2.534 11.059 6.193 2.1631 0.2011 -0.4861 471DOPC C21655839 2.574 10.991 6.395 -0.0062 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481DOPC H15X57264 10.957 10.574 6.295 -0.3059 1.4046 -1.0734 481DOPC H15Y57265 10.881 10.418 6.340 -1.5580 -0.7953 -1.4556 481DOPC C31657266 10.761 10.580 6.388 -0.3257 0.0126 0.2971 481DOPC H16X57267 10.718 10.675 6.347 -0.0949 -0.4578 -1.0779 481DOPC H16Y57268 10.674 10.514 6.369 -0.4958 0.8561 -2.4328 481DOPC C31757269 10.822 10.608 6.526 -0.1524 0.3501 0.0772 481DOPC H17X57270 10.898 10.689 6.521 -0.6202 1.0179 2.6120 481DOPC H17Y57271 10.737 10.646 6.586 0.8300 1.1283 1.0034 481DOPC C31857272 10.888 10.481 6.598 0.1715 -0.0917 0.0929 481DOPC H18X57273 10.908 10.513 6.703 -0.7882 -1.4861 0.7324 481DOPC H18Y57274 10.823 10.392 6.601 -0.9507 0.6608 -0.9038 481DOPC H18Z57275 10.984 10.449 6.552 -0.0091 -2.8314 1.4566 482DOPC N57276 0.948 10.924 4.414 0.6931 0.6529 0.4882 482DOPC C1257277 1.051 10.834 4.471 -0.2852 0.0352 -0.1129 482DOPC H12A57278 1.150 10.875 4.455 -0.1799 -0.4005 -0.6044 482DOPC H12B57279 1.049 10.741 4.416 -0.4568 0.0222 -0.0865 482DOPC C1357280 0.810 10.877 4.449 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489DOPC H6X58343 11.059 10.923 5.789 0.2071 1.6736 -0.4211 489DOPC H6Y58344 11.202 10.823 5.814 -0.2789 1.1339 1.7977 489DOPC C3758345 11.229 11.031 5.881 -0.0925 0.1201 -0.5379 489DOPC H7X58346 11.334 10.998 5.896 -0.5240 -1.8029 -1.4012 489DOPC H7Y58347 11.221 11.136 5.847 -0.9790 0.5156 0.8143 489DOPC C3858348 11.148 11.032 6.012 -0.2408 -0.0733 -0.1705 489DOPC H8X58349 11.042 11.048 5.983 -1.0279 -0.4988 2.3023 489DOPC H8Y58350 11.178 11.125 6.066 2.5660 0.6690 -2.6558 489DOPC C3958351 11.160 10.897 6.077 0.1273 -0.0308 -0.0311 489DOPC H9X58352 11.231 10.828 6.029 -0.4130 0.2400 -1.2734 489DOPC C31058353 11.098 10.855 6.185 -0.0213 -0.2650 0.1270 489DOPC H10X58354 11.099 10.747 6.205 -0.1373 -0.5207 -1.1837 489DOPC C31158355 10.984 10.930 6.256 -0.1905 0.4935 0.9606 489DOPC H11X58356 10.934 10.867 6.331 -0.4281 -0.2113 0.2218 489DOPC H11Y58357 10.912 10.959 6.177 -0.6018 -1.3866 0.5957 489DOPC C31258358 11.024 11.059 6.327 -0.5653 -0.3873 0.3286 489DOPC H12X58359 11.015 11.144 6.256 -0.9833 0.9818 1.9538 489DOPC H12Y58360 11.130 11.056 6.360 0.1569 -3.4273 -1.9120 489DOPC C31358361 10.942 11.087 6.453 -0.3086 -0.7268 0.4675 489DOPC H13X58362 10.839 11.125 6.438 -0.3957 -1.7442 -1.8749 489DOPC H13Y58363 10.935 10.989 6.505 1.6091 -0.8105 0.6350 489DOPC C31458364 11.003 11.197 6.540 -0.8049 0.0027 -0.0131 489DOPC H14X58365 11.103 11.173 6.583 -1.7048 -0.9172 1.6437 489DOPC H14Y58366 11.005 11.300 6.498 -1.6483 0.9044 2.0419 489DOPC C31558367 10.920 11.215 6.669 -0.0475 -0.6152 0.3979 489DOPC H15X58368 10.939 11.126 6.734 -1.4651 -1.8789 -0.8240 489DOPC H15Y58369 10.810 11.222 6.656 0.0127 3.2905 0.9991 489DOPC C31658370 10.963 11.345 6.751 0.2795 -0.0698 -0.0558 489DOPC H16X58371 11.060 11.315 6.795 -0.1618 -0.8468 0.4003 489DOPC H16Y58372 10.964 11.423 6.671 -2.2515 -0.1457 -0.2514 489DOPC C31758373 10.872 11.389 6.869 0.0290 0.3877 -0.1114 489DOPC H17X58374 10.779 11.433 6.828 -0.5918 -1.3604 -0.6596 489DOPC H17Y58375 10.850 11.297 6.928 1.4298 0.4691 0.5968 489DOPC C31858376 10.944 11.495 6.949 -0.4148 0.0939 -0.0744 489DOPC H18X58377 11.042 11.456 6.983 -0.2225 0.1059 -0.6079 489DOPC H18Y58378 10.953 11.589 6.891 -0.0190 0.1759 0.1213 489DOPC H18Z58379 10.888 11.508 7.044 -1.2772 -0.0597 -0.5480 490DOPC N58380 10.447 0.292 4.960 0.3148 0.5295 -0.5679 490DOPC C1258381 10.517 0.404 4.879 0.2360 -0.4720 -0.4646 490DOPC H12A58382 10.489 0.499 4.921 0.1609 0.6185 -2.8021 490DOPC H12B58383 10.475 0.415 4.780 2.0717 0.7318 -1.1789 490DOPC C1358384 10.446 0.166 4.890 -0.0428 -0.1266 -0.5763 490DOPC H13A58385 10.542 0.125 4.863 -0.5804 -1.5139 -0.4463 490DOPC H13B58386 10.405 0.084 4.948 -0.4103 -1.7399 -2.9808 490DOPC H13C58387 10.396 0.173 4.794 -0.8717 -1.3941 -0.2594 490DOPC C1458388 10.303 0.330 4.998 -0.9196 -0.2814 -0.2492 490DOPC H14A58389 10.300 0.430 5.036 -2.6718 0.5159 -2.2688 490DOPC H14B58390 10.234 0.325 4.915 -0.2771 -0.5621 -0.7745 490DOPC H14C58391 10.270 0.258 5.071 1.8363 -0.5486 0.8711 490DOPC C1558392 10.525 0.279 5.090 0.3017 0.5436 -0.7616 490DOPC H15A58393 10.499 0.194 5.152 -0.0283 1.7362 0.7995 490DOPC H15B58394 10.525 0.370 5.148 1.1315 -0.0076 0.1370 490DOPC H15C58395 10.628 0.254 5.070 0.7298 0.6496 1.1356 490DOPC C1158396 10.668 0.406 4.863 -0.2754 0.7484 -0.5074 490DOPC H11A58397 10.683 0.493 4.796 -0.5015 -0.2861 -1.9447 490DOPC H11B58398 10.729 0.417 4.956 -0.6653 -1.1780 0.0150 490DOPC P58399 10.828 0.191 4.842 0.4477 -0.3847 0.1425 490DOPC O1358400 10.962 0.251 4.821 0.2236 0.0870 0.1835 490DOPC O1458401 10.798 0.059 4.784 0.5164 -0.1898 -0.1137 490DOPC O1258402 10.722 0.293 4.785 0.1059 -0.0871 -0.4167 490DOPC O1158403 10.791 0.192 4.999 -0.0588 0.1943 -0.2409 490DOPC C158404 10.870 0.258 5.101 0.6537 0.0857 0.6006 490DOPC HA58405 10.802 0.293 5.182 0.5396 -0.6839 0.8486 490DOPC HB58406 10.923 0.342 5.052 2.1991 -1.8643 -1.2517 490DOPC C258407 10.972 0.166 5.158 0.0340 -0.1649 -0.2816 490DOPC HS58408 11.028 0.130 5.069 0.3912 -1.2787 0.3795 490DOPC O2158409 10.915 0.049 5.217 -0.1056 0.2889 -0.5290 490DOPC C2158410 10.998 11.559 5.224 -0.2287 0.0556 0.6060 490DOPC O2258411 11.106 11.546 5.170 -0.4112 -0.1729 -0.4367 490DOPC C2258412 10.922 11.455 5.302 -0.6402 0.2960 0.0500 490DOPC H2R58413 10.865 11.403 5.223 -2.4708 1.5763 0.4632 490DOPC H2S58414 10.850 11.501 5.373 0.8286 0.7979 1.3031 490DOPC C358415 11.071 0.235 5.258 -0.4239 0.6777 0.0879 490DOPC HX58416 11.100 0.326 5.201 -3.1460 0.7943 -1.2881 490DOPC HY58417 11.160 0.174 5.281 -0.5306 0.6336 0.3825 490DOPC O3158418 11.001 0.287 5.369 -0.1888 0.7645 0.2006 490DOPC C3158419 10.996 0.200 5.473 -0.3407 -0.1297 0.6002 490DOPC O3258420 11.080 0.115 5.499 -0.3180 0.5648 -0.3252 490DOPC C3258421 10.878 0.229 5.562 -0.2686 -0.0806 -0.4912 490DOPC H2X58422 10.884 0.170 5.657 -0.0138 -0.1665 -0.5605 490DOPC H2Y58423 10.886 0.336 5.591 -0.8198 -0.2865 0.4507 490DOPC C2358424 11.017 11.341 5.360 -0.0296 0.1602 0.4631 490DOPC H3R58425 11.094 11.306 5.288 -0.8329 -0.5867 -0.0514 490DOPC H3S58426 10.950 11.254 5.375 2.7245 -2.2767 -0.3775 490DOPC C2458427 11.078 11.383 5.491 0.1264 0.2679 -0.0800 490DOPC H4R58428 11.130 11.480 5.473 2.2799 -0.7736 0.2412 490DOPC H4S58429 11.149 11.303 5.522 -1.8771 -2.8302 -2.8432 490DOPC C2558430 10.979 11.403 5.605 0.5824 -0.3193 -0.0105 490DOPC H5R58431 10.919 11.310 5.596 1.7072 -0.8979 -2.5359 490DOPC H5S58432 10.913 11.491 5.595 0.8250 0.0584 1.4860 490DOPC C2658433 11.034 11.406 5.751 0.1462 -0.6252 0.0918 490DOPC H6R58434 11.096 11.316 5.768 1.5137 -0.0651 -1.6376 490DOPC H6S58435 10.945 11.404 5.818 1.5980 1.8337 2.3570 490DOPC C2758436 11.127 11.526 5.801 0.8425 -0.0811 0.3146 490DOPC H7R58437 11.060 11.611 5.828 1.0941 0.2277 -0.0364 490DOPC H7S58438 11.193 11.555 5.717 -0.5927 2.4944 -0.0447 490DOPC C2858439 11.212 11.485 5.930 -0.3688 -0.0913 -0.0784 490DOPC H8R58440 11.285 11.410 5.894 -2.6572 -2.0781 -0.8396 490DOPC H8S58441 11.145 11.440 6.006 0.0427 -0.3675 0.1225 490DOPC C2958442 11.284 -0.009 5.995 -0.4135 -0.7022 0.8166 490DOPC H9R58443 11.327 0.060 5.921 -0.4086 0.0338 1.5023 490DOPC C21058444 11.308 0.008 6.123 -0.3208 0.1512 -1.3122 490DOPC H10R58445 11.357 0.099 6.161 0.2089 -1.5750 2.5565 490DOPC C21158446 11.246 11.524 6.227 0.0785 -0.9152 -0.7763 490DOPC H11R58447 11.299 11.427 6.242 -1.6183 -1.5701 1.6032 490DOPC H11S58448 11.150 11.478 6.196 -0.0303 -0.2298 -1.4779 490DOPC C21258449 11.224 11.589 6.367 0.1095 -0.0729 0.1262 490DOPC H12R58450 11.320 11.636 6.399 -0.8194 0.5192 2.2671 490DOPC H12S58451 11.217 11.507 6.441 1.6517 -1.3765 -1.0814 490DOPC C21358452 11.110 0.081 6.374 0.0118 0.0103 0.0209 490DOPC H13R58453 11.005 0.051 6.353 0.5475 -0.3980 -2.3621 490DOPC H13S58454 11.137 0.152 6.293 1.7547 -1.9214 -1.1961 490DOPC C21458455 11.107 0.159 6.505 -0.1073 0.4843 0.3214 490DOPC H14R58456 11.197 0.220 6.530 0.5837 -0.4256 0.1282 490DOPC H14S58457 11.088 0.101 6.598 3.0115 0.8062 1.3013 490DOPC C21558458 11.003 0.271 6.519 -0.0434 -0.0925 0.3750 490DOPC H15R58459 11.006 0.343 6.435 0.0016 0.0272 0.4788 490DOPC H15S58460 11.016 0.329 6.612 2.9607 0.7373 -0.4481 490DOPC C21658461 10.857 0.222 6.518 0.2605 -0.2806 -0.0181 490DOPC H16R58462 10.824 0.174 6.423 0.4060 -0.2537 -0.0819 490DOPC H16S58463 10.794 0.313 6.523 -0.1014 -0.3896 -1.9843 490DOPC C21758464 10.809 0.127 6.628 -0.5981 -0.0015 -0.1164 490DOPC H17R58465 10.865 0.031 6.626 -0.4337 0.0965 -1.8025 490DOPC H17S58466 10.705 0.106 6.595 -0.4768 0.3598 -0.7545 490DOPC C21858467 10.811 0.197 6.768 0.4800 0.8784 -0.1527 490DOPC H18R58468 10.764 0.123 6.836 2.9588 -1.6864 -1.0846 490DOPC H18S58469 10.761 0.296 6.763 -0.1253 0.5294 -1.3938 490DOPC H18T58470 10.916 0.209 6.800 0.7352 0.0687 -0.6531 490DOPC C3358471 10.743 0.202 5.492 0.2934 -0.1909 0.4986 490DOPC H3X58472 10.738 0.093 5.470 -1.1447 0.1773 -1.2733 490DOPC H3Y58473 10.748 0.266 5.401 1.9759 -1.1051 -0.1130 490DOPC C3458474 10.618 0.232 5.578 -0.2399 0.4194 -0.2814 490DOPC H4X58475 10.652 0.200 5.679 0.0735 0.5614 -0.3406 490DOPC H4Y58476 10.541 0.163 5.537 -0.2623 0.4543 -0.2989 490DOPC C3558477 10.572 0.376 5.583 -0.7362 -0.5476 1.2708 490DOPC H5X58478 10.660 0.442 5.600 -0.8352 -0.8651 3.1468 490DOPC H5Y58479 10.495 0.388 5.662 0.1720 -0.3713 2.1411 490DOPC C3658480 10.500 0.412 5.452 -0.5819 0.9007 0.5708 490DOPC H6X58481 10.572 0.382 5.372 -0.3152 -2.4806 1.9120 490DOPC H6Y58482 10.413 0.343 5.440 0.8562 -0.5425 -3.4526 490DOPC C3758483 10.458 0.556 5.441 0.4003 -0.4303 -0.5738 490DOPC H7X58484 10.376 0.554 5.366 -1.5535 -4.3644 1.3605 490DOPC H7Y58485 10.431 0.602 5.538 -2.1865 0.5066 -1.6303 490DOPC C3858486 10.578 0.644 5.390 -0.0084 0.2596 -0.5148 490DOPC H8X58487 10.666 0.635 5.457 1.6379 -2.7294 -2.8302 490DOPC H8Y58488 10.547 0.750 5.380 -3.0802 -0.4464 0.4785 490DOPC C3958489 10.629 0.606 5.248 -0.6722 -0.4356 0.0815 490DOPC H9X58490 10.549 0.573 5.180 -1.3641 -0.8999 1.1018 490DOPC C31058491 10.761 0.591 5.202 0.2163 0.2621 -0.7158 490DOPC H10X58492 10.773 0.586 5.093 -3.1328 0.2682 -1.2024 490DOPC C31158493 10.889 0.604 5.295 1.0774 -0.3223 0.0285 490DOPC H11X58494 10.932 0.504 5.317 -1.0972 -0.6077 3.7986 490DOPC H11Y58495 10.857 0.635 5.396 0.2762 -1.6260 0.2033 490DOPC C31258496 10.996 0.695 5.235 -0.6503 -0.6541 0.1049 490DOPC H12X58497 10.957 0.796 5.210 0.2154 -0.4135 -0.3065 490DOPC H12Y58498 11.030 0.661 5.135 2.5125 0.8683 0.5578 490DOPC C31358499 11.125 0.703 5.319 -0.5965 0.0489 0.0035 490DOPC H13X58500 11.178 0.606 5.306 0.6172 0.5899 0.8005 490DOPC H13Y58501 11.201 0.774 5.281 0.7823 -1.0036 0.7035 490DOPC C31458502 11.109 0.741 5.467 0.3023 0.9134 -0.0833 490DOPC H14X58503 11.032 0.678 5.517 0.8326 -2.0258 -2.6622 490DOPC H14Y58504 11.210 0.737 5.513 0.5196 2.4247 -0.3733 490DOPC C31558505 11.070 0.891 5.482 0.6502 0.2821 -0.0796 490DOPC H15X58506 10.967 0.896 5.440 0.4629 -0.4206 0.2774 490DOPC H15Y58507 11.123 0.950 5.405 -1.1136 0.0829 -1.5287 490DOPC C31658508 11.080 0.951 5.623 -0.2121 -0.0327 -0.2903 490DOPC H16X58509 11.181 0.932 5.667 -0.1068 2.4354 0.7112 490DOPC H16Y58510 11.064 1.060 5.607 -1.5617 -0.1906 -0.1176 490DOPC C31758511 10.980 0.902 5.734 -0.4594 0.8167 -0.2244 490DOPC H17X58512 10.985 0.792 5.738 -3.9837 0.5755 0.9143 490DOPC H17Y58513 11.004 0.944 5.834 -0.4850 1.9602 -0.6716 490DOPC C31858514 10.844 0.967 5.698 0.4659 -0.2727 -1.0067 490DOPC H18X58515 10.770 0.957 5.780 1.2417 0.2622 -0.2326 490DOPC H18Y58516 10.838 1.073 5.666 -2.7922 -0.3580 -1.0344 490DOPC H18Z58517 10.796 0.918 5.610 -0.8979 -1.6888 0.4767 491SOD SOD58518 7.862 0.132 4.990 0.0257 -0.5423 0.0096 492SOD SOD58519 2.121 1.541 2.917 0.1279 0.0460 -0.0289 493SOD SOD58520 8.518 3.766 8.403 -0.3756 0.1585 -0.2067 494SOD SOD58521 3.558 9.717 4.127 -0.1699 0.3277 0.2636 495SOD SOD58522 2.200 7.537 10.714 0.1163 -0.5808 0.2081 496SOD SOD58523 10.607 2.057 13.366 0.4706 -0.1454 -0.0101 497SOD SOD58524 8.787 7.403 0.971 -0.2314 -0.0808 0.1638 498SOD SOD58525 0.048 1.783 0.189 0.0365 0.3690 0.0406 499SOD SOD58526 6.800 7.548 12.496 -0.3435 0.4974 0.3782 500SOD SOD58527 4.788 3.892 13.360 0.3379 0.3952 -0.4619 501SOD SOD58528 1.979 9.640 2.286 0.6772 0.2159 -0.2042 502SOD SOD58529 5.873 11.293 10.786 -0.2002 -0.4411 0.4015 503SOD SOD58530 8.196 10.655 13.498 0.2745 0.6686 0.3289 504SOD SOD58531 5.597 2.472 10.742 -0.3236 0.1390 -0.3516 505SOD SOD58532 3.348 1.031 11.585 -0.6257 -0.1390 -0.2904 506SOD SOD58533 2.738 4.271 1.908 0.0936 -0.1495 -0.2035 507SOD SOD58534 4.252 7.152 11.627 -0.0331 0.5309 -0.5077 508SOD SOD58535 7.799 6.105 10.409 -0.0755 0.3519 0.1704 509SOD SOD58536 11.302 8.770 11.117 0.2421 -0.0703 -0.2514 510SOD SOD58537 11.207 6.487 0.553 -0.3134 -0.0356 -0.2619 511SOD SOD58538 0.737 2.452 3.540 0.0124 0.5400 -0.0585 512SOD SOD58539 9.571 8.729 12.458 0.2910 0.1430 0.0345 513SOD SOD58540 5.734 9.787 12.900 -0.0334 -0.4188 0.3081 514SOD SOD58541 3.513 6.322 12.608 0.2390 0.3259 0.2451 515SOD SOD58542 7.634 2.543 4.013 0.2005 -0.5214 -0.0308 516SOD SOD58543 5.408 4.557 3.952 -0.0257 0.1551 -0.7270 517SOD SOD58544 3.028 9.458 0.875 0.6846 -0.0417 0.2227 518SOD SOD58545 3.506 2.258 2.702 -0.0961 0.0259 0.4235 519SOD SOD58546 6.954 3.629 10.473 -0.0477 0.4156 -0.4784 520SOD SOD58547 3.757 2.688 1.471 -0.0201 0.2590 -0.1259 521SOD SOD58548 6.827 2.609 2.764 -0.0608 -0.3888 0.1403 522SOD SOD58549 2.002 3.219 4.650 -0.3414 0.0277 -0.2005 523SOD SOD58550 8.746 6.870 1.853 0.0571 -0.2749 -0.1888 524SOD SOD58551 6.562 0.413 10.294 0.0036 0.2884 -0.4271 525SOD SOD58552 7.139 3.620 1.502 0.1205 -0.2425 0.3539 526SOD SOD58553 1.560 9.667 12.204 0.2974 0.2803 0.1566 527SOD SOD58554 6.195 3.377 12.322 -0.0508 0.3197 -0.1807 528SOD SOD58555 6.719 6.779 0.470 -0.0115 -0.0155 0.0044 529SOD SOD58556 0.973 6.149 0.092 -0.0582 -0.8310 -0.1940 530SOD SOD58557 6.348 4.446 2.285 -0.5296 0.2417 0.1014 531SOD SOD58558 11.443 6.285 11.128 0.0001 -0.4030 1.1645 532SOD SOD58559 10.349 0.570 1.125 -0.4746 0.1151 -0.7821 533SOD SOD58560 9.554 5.756 2.335 -0.1033 -0.2875 0.1014 534SOD SOD58561 0.101 2.200 11.460 -0.2673 0.6651 0.2806 535SOD SOD58562 4.583 1.620 1.845 -0.0134 0.3807 -0.0799 536SOD SOD58563 6.592 1.820 13.399 0.1395 -0.3872 0.2431 537SOD SOD58564 0.015 3.349 10.053 0.2261 0.2256 -0.8398 538SOD SOD58565 10.341 4.400 10.738 0.3332 -0.1364 0.1171 539SOD SOD58566 8.250 2.638 1.340 0.1253 0.1803 0.3448 540SOD SOD58567 3.161 0.750 10.340 0.4955 -0.1547 0.2708 541SOD SOD58568 7.254 6.802 10.974 0.3029 0.1932 0.0639 542SOD SOD58569 9.675 6.892 12.799 -0.0687 -0.1949 0.3289 543SOD SOD58570 0.923 4.310 2.570 0.3560 -0.2841 -0.2251 544SOD SOD58571 6.300 0.357 2.386 -0.3002 -0.7899 -0.1588 545SOD SOD58572 4.030 7.692 13.033 0.6082 0.0027 0.2240 546SOD SOD58573 3.607 8.799 4.146 -0.4092 -0.3561 -0.0847 547SOD SOD58574 7.939 7.694 0.626 -0.1410 -0.5066 -0.3221 548SOD SOD58575 8.747 1.654 12.416 0.9039 0.5475 0.0635 549SOD SOD58576 3.490 1.173 13.251 -0.2254 0.2366 0.2360 550SOD SOD58577 9.678 4.103 12.155 0.0377 -0.4533 0.2981 551SOD SOD58578 2.527 3.012 10.101 0.1357 -0.0584 -0.4726 552SOD SOD58579 2.329 11.175 4.822 -0.3333 0.4177 0.2826 553SOD SOD58580 8.339 5.899 4.491 0.1466 -0.4710 0.3310 554SOD SOD58581 9.980 2.592 3.817 -0.2194 -0.5157 0.1499 555SOD SOD58582 3.337 10.698 11.402 0.1837 -0.3984 0.1702 556SOD SOD58583 4.508 10.405 3.048 0.3426 0.0801 -0.2841 557SOD SOD58584 5.412 6.098 3.587 0.0521 0.1050 -0.0746 558SOD SOD58585 10.792 5.874 1.905 0.6005 -0.4950 -0.2283 559SOD SOD58586 9.544 0.512 0.817 0.1771 0.4619 0.1937 560SOD SOD58587 7.647 3.678 3.844 -0.0283 -0.0952 0.1774 561SOD SOD58588 8.987 9.637 13.120 -0.1341 -0.2928 -0.2147 562SOD SOD58589 11.010 10.632 1.579 0.2367 0.1145 -0.1013 563SOD SOD58590 1.387 4.400 13.413 -0.2848 -0.0372 0.5688 564SOD SOD58591 2.081 6.200 3.135 -0.0216 0.2845 0.2215 565SOD SOD58592 11.429 9.811 9.803 -0.2309 -0.1189 0.1966 566SOD SOD58593 5.960 0.582 10.939 0.3681 0.1107 -0.2498 567SOD SOD58594 4.179 9.847 9.106 0.1331 -0.0583 -0.2037 568SOD SOD58595 4.283 9.634 13.589 -0.4561 0.4972 -0.2417 569SOD SOD58596 6.983 7.880 0.326 -0.0463 0.4649 0.1022 570SOD SOD58597 5.253 8.157 11.342 -0.4019 0.6641 -0.0812 571SOD SOD58598 8.304 0.826 3.558 0.0587 -0.2140 0.2445 572SOD SOD58599 0.659 7.637 8.593 0.5395 -0.5407 0.4526 573SOD SOD58600 1.789 6.936 1.445 -0.4602 -0.3104 -0.2740 574SOD SOD58601 7.474 3.405 12.905 0.0559 -0.3218 0.0447 575SOD SOD58602 7.065 9.058 8.556 0.1631 -0.5192 0.3377 576SOD SOD58603 2.013 10.887 4.346 0.2514 0.0058 0.0483 577SOD SOD58604 2.849 6.865 0.243 0.0772 -0.1262 0.5247 578SOD SOD58605 3.349 3.721 12.943 -0.1853 -0.2842 -0.3853 579SOD SOD58606 8.553 6.999 9.599 -0.2279 -0.1544 0.0222 580SOD SOD58607 9.521 9.424 8.965 -0.3138 0.0672 0.0656 581SOD SOD58608 3.284 8.668 9.113 -0.0355 0.0973 -0.6900 582SOD SOD58609 1.336 5.034 3.318 -0.6207 0.3426 0.2404 583SOD SOD58610 8.464 2.062 9.706 -0.0854 0.2326 0.0630 584SOD SOD58611 8.112 3.357 2.731 -0.0046 -0.2855 0.2695 585SOD SOD58612 3.005 9.881 11.208 0.1270 0.3112 -0.0889 586SOD SOD58613 11.032 2.379 12.102 -0.3280 0.0213 0.2218 587SOD SOD58614 8.670 6.889 4.279 0.5715 0.4943 -0.2585 588SOD SOD58615 1.962 0.882 3.965 -0.5810 -0.3030 0.3514 589SOD SOD58616 5.033 7.387 10.891 -0.3294 0.0490 0.5199 590SOD SOD58617 4.739 2.762 9.638 0.0618 0.1662 0.2606 591SOD SOD58618 10.921 8.696 1.615 -0.1750 -0.3070 -0.1141 592SOD SOD58619 5.210 9.466 13.019 0.2260 -0.1336 0.0745 593SOD SOD58620 9.032 10.226 11.988 0.0593 -0.3308 0.4909 594SOD SOD58621 7.482 11.429 1.265 0.6148 0.1346 -0.3758 595SOD SOD58622 4.709 6.781 1.572 0.6404 0.1808 0.2493 596SOD SOD58623 4.379 1.514 4.436 -0.2221 0.1196 0.3785 597SOD SOD58624 4.688 10.625 12.629 0.9890 -0.2192 0.0798 598SOD SOD58625 0.098 6.954 3.960 -0.1850 -0.0648 0.0305 599SOD SOD58626 2.591 3.278 4.535 -0.1025 0.0174 -0.0661 600SOD SOD58627 11.260 6.849 12.488 -0.0140 0.1348 0.5334 601SOD SOD58628 6.700 2.484 1.050 -0.1015 -0.1139 0.3616 602SOD SOD58629 7.920 11.004 11.143 0.4256 -0.3566 0.1296 603SOD SOD58630 4.862 0.827 1.101 0.6132 -0.3137 0.1225 604SOD SOD58631 11.377 0.978 9.332 -0.5099 -0.0021 0.5634 605SOD SOD58632 10.524 5.528 10.831 0.2617 -0.4253 -0.5588 606SOD SOD58633 2.752 10.456 3.111 0.3885 -0.0136 0.3575 607SOD SOD58634 8.269 3.522 11.167 -0.1186 -0.3996 -0.1259 608SOD SOD58635 11.498 4.311 13.149 0.8726 -0.1919 -0.0412 609SOD SOD58636 4.900 4.112 11.124 -0.3939 0.2746 0.0543 610CLA CLA58637 2.410 8.932 1.146 -0.2268 -0.2281 0.3011 611CLA CLA58638 5.949 9.453 10.598 -0.2552 0.0973 -0.1091 612CLA CLA58639 8.876 10.119 11.044 -0.4563 0.2933 0.1486 613CLA CLA58640 8.175 4.207 1.326 0.2345 -0.1205 -0.0430 614CLA CLA58641 10.729 6.300 12.022 0.3926 -0.2509 -0.2148 615CLA CLA58642 5.238 10.311 12.518 -0.3682 -0.4003 0.2100 616CLA CLA58643 10.592 10.073 1.994 0.2750 -0.2246 0.0158 617CLA CLA58644 1.170 8.261 3.127 0.1593 0.0857 0.1584 618CLA CLA58645 8.464 6.081 10.596 0.5082 0.1486 -0.2604 619CLA CLA58646 0.677 2.996 3.030 -0.0333 -0.3108 0.2592 620CLA CLA58647 8.408 4.985 11.458 0.0042 -0.3916 0.4496 621CLA CLA58648 8.364 10.162 2.132 -0.2321 -0.3647 0.1682 622CLA CLA58649 5.716 7.593 13.376 -0.2546 0.4030 0.2972 623CLA CLA58650 9.734 10.873 0.764 -0.4191 -0.2289 0.3458 624CLA CLA58651 5.962 0.781 0.030 0.1343 0.1848 -0.1026 625CLA CLA58652 10.045 6.998 13.157 -0.0493 0.1492 -0.4218 626CLA CLA58653 0.920 0.853 11.551 -0.2624 0.2486 0.1174 627CLA CLA58654 7.887 10.498 12.933 -0.1809 -0.1408 -0.0534 628CLA CLA58655 6.249 7.078 0.345 0.2587 0.4823 -0.1318 629CLA CLA58656 8.101 4.768 9.868 -0.1854 0.0937 -0.0158 630CLA CLA58657 7.331 6.983 11.964 -0.1486 -0.1040 0.3618 631CLA CLA58658 0.537 6.016 9.210 0.1227 0.1754 0.0536 632CLA CLA58659 8.008 0.963 11.539 0.0998 0.1481 0.0214 633CLA CLA58660 1.590 9.295 10.969 -0.3600 -0.0010 0.1162 634CLA CLA58661 3.676 2.806 9.344 -0.0592 -0.0818 0.4004 635CLA CLA58662 0.958 1.302 2.014 -0.0540 0.0235 -0.4038 636CLA CLA58663 4.947 10.621 2.971 0.1909 0.2229 -0.0614 637CLA CLA58664 8.224 1.376 1.356 -0.0558 -0.1327 0.1106 638CLA CLA58665 9.314 0.687 9.910 0.5779 -0.1344 -0.2331 639CLA CLA58666 1.358 1.715 3.398 0.0118 0.0767 -0.2307 640CLA CLA58667 1.773 5.616 1.709 0.1285 -0.0491 0.0118 641CLA CLA58668 1.426 3.609 4.180 0.0106 -0.3900 -0.1453 642CLA CLA58669 9.527 2.320 0.307 -0.1896 -0.4323 -0.1074 643CLA CLA58670 8.302 5.835 2.710 0.0892 0.0092 -0.3862 644CLA CLA58671 1.149 8.213 10.037 0.3038 0.6218 -0.2009 645CLA CLA58672 3.632 2.111 12.256 0.0460 -0.2537 0.3133 646CLA CLA58673 5.503 2.625 11.411 0.3101 -0.2541 0.0200 647CLA CLA58674 2.755 3.266 11.005 -0.4185 0.5631 0.1683 648CLA CLA58675 7.160 0.367 1.938 0.0045 0.1731 0.1350 649CLA CLA58676 1.046 10.551 4.222 -0.3274 -0.0152 -0.1666 650CLA CLA58677 1.715 1.272 0.384 -0.1149 -0.3910 0.0113 651CLA CLA58678 6.440 2.137 1.546 -0.2238 -0.0342 0.1800 652CLA CLA58679 5.854 3.366 3.904 0.0590 0.0062 0.0576 653CLA CLA58680 8.349 10.089 12.594 -0.0753 0.1079 -0.0225 654CLA CLA58681 3.523 11.360 3.995 0.4725 -0.0571 -0.0808 655CLA CLA58682 7.571 3.139 12.058 -0.4835 0.1839 0.4765 656CLA CLA58683 5.189 5.608 2.882 -0.0093 0.1932 -0.3858 657CLA CLA58684 4.186 8.080 9.507 0.1166 -0.0581 -0.0519 658CLA CLA58685 8.441 2.239 4.270 0.2208 0.0061 -0.0702 659CLA CLA58686 10.449 11.230 10.861 0.3448 0.1145 -0.1306 660CLA CLA58687 6.626 1.871 2.880 0.1830 0.2570 -0.2565 661CLA CLA58688 7.602 0.941 13.563 0.0316 -0.3172 0.1449 662CLA CLA58689 6.569 8.890 3.596 0.2799 -0.0168 0.0732 663CLA CLA58690 4.567 5.622 11.215 -0.0469 -0.0008 0.2166 664CLA CLA58691 6.204 11.094 0.498 0.0843 0.3739 -0.1995 665CLA CLA58692 2.280 3.487 2.304 0.4436 -0.1166 -0.0074 666CLA CLA58693 8.983 1.855 10.831 0.1951 0.1342 0.3215 667CLA CLA58694 0.492 4.068 11.095 0.2118 0.1904 0.1909 668CLA CLA58695 3.035 1.905 3.902 -0.0202 0.1516 0.0974 669CLA CLA58696 0.409 5.051 9.601 0.6992 -0.1298 -0.1683 670CLA CLA58697 9.145 7.561 13.590 0.0745 -0.3062 -0.0093 671CLA CLA58698 0.703 10.010 0.181 -0.1062 0.0007 -0.5488 672CLA CLA58699 9.821 4.530 13.200 0.5630 0.0563 -0.1665 673CLA CLA58700 2.564 5.128 9.663 -0.3772 0.3052 0.1787 674CLA CLA58701 4.278 8.129 12.901 0.2220 -0.1171 0.2353 675CLA CLA58702 4.170 0.906 12.622 0.0751 -0.0770 0.2036 676CLA CLA58703 8.389 5.400 11.723 0.3225 0.0628 0.1452 677CLA CLA58704 0.058 8.386 10.328 0.5040 -0.1338 -0.0598 678CLA CLA58705 9.498 7.219 9.821 -0.0073 0.1270 -0.0343 679CLA CLA58706 7.837 4.614 3.241 0.2402 0.2460 0.2670 680CLA CLA58707 4.214 9.063 10.737 -0.1333 -0.2152 -0.0286 681CLA CLA58708 11.248 8.512 11.684 -0.3871 0.0610 -0.2679 682CLA CLA58709 3.887 7.745 3.277 -0.2338 0.0389 -0.0743 683CLA CLA58710 7.141 2.361 0.277 0.2615 0.1659 0.3431 684CLA CLA58711 7.141 6.009 3.697 -0.2624 -0.3205 -0.1146 685CLA CLA58712 10.478 11.404 13.475 -0.0992 0.2278 0.0844 686CLA CLA58713 1.504 6.656 1.747 -0.5049 -0.2939 -0.3281 687CLA CLA58714 7.325 11.318 4.154 -0.0887 0.3893 -0.0581 688CLA CLA58715 4.263 1.868 0.855 -0.4759 -0.1438 -0.0961 689CLA CLA58716 8.634 8.390 2.787 0.1859 -0.2059 0.0289 690CLA CLA58717 7.879 11.420 2.493 -0.2004 -0.2378 -0.0427 691CLA CLA58718 6.295 0.419 10.600 0.2894 -0.0429 -0.2055 692CLA CLA58719 8.729 3.713 2.969 -0.2701 0.1863 -0.1336 693CLA CLA58720 4.710 3.191 9.862 0.1590 0.1621 0.1296 694CLA CLA58721 9.825 7.482 9.696 0.2251 -0.1959 0.0663 695CLA CLA58722 0.247 1.336 12.064 -0.0615 0.2675 -0.3568 696CLA CLA58723 1.615 5.933 2.895 -0.0363 -0.0134 -0.3923 697CLA CLA58724 5.870 0.582 2.354 0.0277 -0.3062 -0.1189 698CLA CLA58725 8.550 3.397 10.775 -0.1036 0.0470 0.1243 699CLA CLA58726 9.672 10.313 12.257 0.4315 -0.2404 -0.4053 700CLA CLA58727 4.751 6.228 0.942 -0.2154 0.0722 0.4596 701CLA CLA58728 5.599 2.503 10.454 0.2935 -0.1309 -0.0369 702CLA CLA58729 2.676 9.170 0.633 0.2052 0.3090 -0.0586 703CLA CLA58730 3.497 5.025 2.016 0.3240 0.1753 -0.0189 704CLA CLA58731 5.217 0.793 1.448 0.1398 -0.3049 0.6247 705CLA CLA58732 0.158 5.152 11.981 -0.1155 -0.2531 -0.5364 706CLA CLA58733 10.100 5.329 4.116 0.1724 0.3201 -0.2988 707CLA CLA58734 1.943 2.720 2.810 -0.5464 0.2261 -0.0563 708CLA CLA58735 4.337 6.084 0.668 0.4295 -0.1495 -0.1007 709CLA CLA58736 11.186 3.906 1.614 -0.1962 -0.4774 -0.2804 710CLA CLA58737 3.446 10.456 11.353 0.4840 0.3320 -0.2511 711CLA CLA58738 8.211 8.192 12.860 0.2512 -0.2136 -0.2830 712CLA CLA58739 0.853 4.463 0.520 -0.0034 -0.0914 0.1844 713CLA CLA58740 4.045 6.972 3.183 0.1439 0.7167 -0.0314 714CLA CLA58741 5.121 2.009 12.815 -0.0391 -0.0522 0.1190 715CLA CLA58742 11.587 6.272 4.216 0.4583 -0.0863 0.2093 716CLA CLA58743 6.344 8.891 9.527 -0.1254 -0.5046 0.0363 717CLA CLA58744 9.389 0.987 13.352 -0.1181 0.3936 -0.0042 718CLA CLA58745 7.014 9.760 1.313 -0.2469 0.4071 -0.3420 719CLA CLA58746 6.692 9.087 10.362 -0.0575 -0.2663 0.2036 720CLA CLA58747 5.194 4.896 4.211 -0.6642 -0.1237 -0.1785 721CLA CLA58748 1.802 5.691 3.784 0.1088 -0.0808 -0.1794 722CLA CLA58749 0.692 6.731 1.595 -0.4672 -0.2303 0.1842 723CLA CLA58750 7.671 3.928 3.787 0.4105 0.0283 -0.0321 724CLA CLA58751 11.295 7.746 13.373 0.0939 -0.3592 0.2013 725CLA CLA58752 2.953 8.416 12.948 -0.2514 -0.2052 -0.1085 726CLA CLA58753 10.526 11.551 12.052 0.0374 -0.0859 0.2462 727TIP3 OH258754 0.930 0.822 9.672 -0.1684 0.1700 -0.0477 727TIP3 H158755 0.974 0.750 9.626 -0.6562 -0.3702 0.3100 727TIP3 H258756 0.940 0.898 9.615 0.1373 -0.2455 -0.5507 728TIP3 OH258757 3.967 7.790 11.748 0.2142 0.0756 0.1035 728TIP3 H158758 4.030 7.720 11.765 -1.1793 -1.2724 -0.0926 728TIP3 H258759 3.894 7.771 11.806 -1.3685 -0.2373 -1.8903 729TIP3 OH258760 7.693 11.121 10.229 -0.0974 0.2176 0.5066 729TIP3 H158761 7.600 11.118 10.249 -0.3934 1.7968 -0.4270 729TIP3 H258762 7.704 11.061 10.155 -0.8894 1.8352 -1.0050 730TIP3 OH258763 2.000 3.618 10.718 -0.0183 -0.0674 -0.3085 730TIP3 H158764 1.939 3.593 10.786 0.8636 -0.2797 0.4243 730TIP3 H258765 2.003 3.714 10.721 -1.8231 0.0846 -1.7193 731TIP3 OH258766 11.534 1.200 13.255 0.5585 -0.1363 0.2802 731TIP3 H158767 11.523 1.114 13.296 -1.1476 0.8389 2.0325 731TIP3 H258768 11.625 1.223 13.270 1.0738 -1.6491 -0.3073 732TIP3 OH258769 8.533 3.356 9.077 0.3257 0.6523 0.5478 732TIP3 H158770 8.450 3.390 9.044 0.1714 0.5152 0.7945 732TIP3 H258771 8.589 3.350 8.999 -0.9372 -2.4707 -0.3123 733TIP3 OH258772 4.790 4.019 1.061 0.1365 0.3325 0.5182 733TIP3 H158773 4.726 4.089 1.075 -1.0693 -0.3391 -1.2570 733TIP3 H258774 4.821 3.997 1.149 -2.9727 -0.1231 1.6420 734TIP3 OH258775 1.167 1.950 8.963 -0.2838 0.4987 0.3222 734TIP3 H158776 1.248 1.998 8.942 0.0634 -0.3508 -0.3308 734TIP3 H258777 1.100 1.992 8.910 0.3224 -0.7287 -1.5311 735TIP3 OH258778 8.574 2.282 12.907 -0.1585 0.2740 0.1493 735TIP3 H158779 8.576 2.267 13.001 0.8631 0.6991 0.2057 735TIP3 H258780 8.544 2.372 12.898 0.3044 0.4229 0.0929 736TIP3 OH258781 1.927 0.450 8.636 0.1882 -0.2101 0.0175 736TIP3 H158782 1.924 0.360 8.670 -0.2283 -1.0968 -2.1933 736TIP3 H258783 2.020 0.472 8.636 0.8433 -2.2667 -3.1074 737TIP3 OH258784 3.571 8.578 11.263 0.2444 -0.1442 -0.3958 737TIP3 H158785 3.624 8.508 11.225 -0.4647 -1.0830 0.2955 737TIP3 H258786 3.542 8.629 11.188 1.0338 -0.4056 -0.8902 738TIP3 OH258787 4.922 10.948 12.125 -0.9743 0.1416 -0.4536 738TIP3 H158788 4.847 11.005 12.143 -0.8473 0.5143 -1.0646 738TIP3 H258789 4.937 10.901 12.207 -0.5871 1.5686 0.3246 739TIP3 OH258790 0.758 6.432 11.502 0.1431 -0.1579 -0.1070 739TIP3 H158791 0.850 6.406 11.502 0.3555 0.5840 0.5292 739TIP3 H258792 0.757 6.521 11.535 -0.6799 0.3603 -1.4161 740TIP3 OH258793 9.330 3.766 10.444 -0.6883 0.6661 0.1276 740TIP3 H158794 9.303 3.710 10.517 -1.2608 -1.4811 -1.6466 740TIP3 H258795 9.290 3.726 10.367 -0.2698 2.9749 -1.3793 741TIP3 OH258796 3.210 0.298 12.518 0.0069 0.4377 -0.3509 741TIP3 H158797 3.244 0.210 12.533 0.4672 0.6361 -0.1963 741TIP3 H258798 3.249 0.351 12.588 -1.8697 0.3707 0.8045 742TIP3 OH258799 5.726 9.191 9.397 -0.4712 0.2845 -0.3859 742TIP3 H158800 5.786 9.230 9.334 0.1595 -1.5870 -1.0163 742TIP3 H258801 5.783 9.141 9.456 -1.3351 -0.8206 -0.4656 743TIP3 OH258802 9.437 9.551 12.551 0.1815 0.2229 0.6240 743TIP3 H158803 9.461 9.637 12.517 1.4866 -0.5699 -0.5534 743TIP3 H258804 9.402 9.503 12.476 1.0941 -0.8456 0.8510 744TIP3 OH258805 11.050 3.227 9.432 -0.3658 0.3405 0.4312 744TIP3 H158806 10.956 3.219 9.417 -0.5865 0.7431 1.5689 744TIP3 H258807 11.076 3.304 9.381 -1.0556 1.5326 1.8363 745TIP3 OH258808 3.567 6.785 10.959 0.2230 -0.3688 -0.3458 745TIP3 H158809 3.635 6.846 10.930 0.0995 -0.4358 -0.7924 745TIP3 H258810 3.590 6.764 11.049 -0.0962 0.8690 0.0503 746TIP3 OH258811 0.325 3.555 13.399 0.3489 0.4284 -0.2990 746TIP3 H158812 0.265 3.546 13.326 0.8829 -1.0676 -0.5804 746TIP3 H258813 0.272 3.593 13.469 -0.7119 -0.0709 -0.8085 747TIP3 OH258814 0.095 1.493 1.006 0.3349 0.2806 -0.7126 747TIP3 H158815 0.181 1.450 1.005 -0.6353 -1.8373 0.4613 747TIP3 H258816 0.033 1.423 0.984 -1.2742 1.2437 0.5441 748TIP3 OH258817 3.747 8.529 12.234 0.0878 -0.1938 -0.3396 748TIP3 H158818 3.739 8.540 12.329 2.6580 1.9899 -0.2368 748TIP3 H258819 3.790 8.444 12.224 -1.0970 -0.9060 0.3476 749TIP3 OH258820 4.263 8.207 8.997 0.4923 -0.2792 -0.1024 749TIP3 H158821 4.334 8.146 8.975 1.2598 1.2240 -2.0662 749TIP3 H258822 4.213 8.162 9.065 1.6267 -2.6438 -0.7299 750TIP3 OH258823 7.655 0.903 9.081 -0.2089 0.2150 -0.3601 750TIP3 H158824 7.563 0.917 9.101 -0.4078 -1.0173 -0.3319 750TIP3 H258825 7.661 0.916 8.986 -0.7510 -1.3100 -0.6257 751TIP3 OH258826 0.769 8.539 12.323 -0.0563 0.1967 0.3380 751TIP3 H158827 0.751 8.620 12.275 0.7787 -0.1621 -0.6142 751TIP3 H258828 0.797 8.568 12.410 0.8294 0.9709 -0.1835 752TIP3 OH258829 9.576 11.197 11.077 -0.0694 0.4379 0.1419 752TIP3 H158830 9.562 11.286 11.109 1.3454 -0.0829 2.4167 752TIP3 H258831 9.520 11.190 10.999 0.2732 3.4858 -0.4817 753TIP3 OH258832 2.116 2.709 1.178 0.5437 -0.5721 -0.1488 753TIP3 H158833 2.077 2.791 1.209 2.0150 1.1239 -2.4965 753TIP3 H258834 2.050 2.643 1.198 -0.9335 1.2377 1.3623 754TIP3 OH258835 6.186 10.787 10.376 0.2266 -0.8070 -0.5164 754TIP3 H158836 6.235 10.814 10.454 -1.0436 0.0426 0.0311 754TIP3 H258837 6.233 10.711 10.342 -0.2531 -2.4216 2.1880 755TIP3 OH258838 4.366 4.456 12.913 -0.5659 -0.2248 -0.2098 755TIP3 H158839 4.408 4.484 12.994 0.0601 -1.1451 -0.1972 755TIP3 H258840 4.297 4.520 12.898 -0.7997 -0.1241 1.1398 756TIP3 OH258841 1.560 1.059 8.600 0.1263 -0.4980 -0.3579 756TIP3 H158842 1.474 1.099 8.591 0.3209 -0.1300 -0.5845 756TIP3 H258843 1.621 1.133 8.606 0.6284 -0.7368 -2.0134 757TIP3 OH258844 11.131 9.097 10.300 -0.0153 -0.3047 0.2548 757TIP3 H158845 11.057 9.073 10.356 -0.9870 -0.8434 -1.2223 757TIP3 H258846 11.113 9.187 10.274 -0.4405 -0.6095 -0.5297 758TIP3 OH258847 1.764 10.013 1.698 -0.3464 -0.3121 0.0814 758TIP3 H158848 1.708 10.069 1.751 1.2608 0.7963 0.6675 758TIP3 H258849 1.705 9.945 1.664 -2.0328 0.8312 0.6145 759TIP3 OH258850 0.807 2.652 9.130 0.1755 0.0715 0.4065 759TIP3 H158851 0.812 2.673 9.037 -1.1382 -1.5982 -0.0834 759TIP3 H258852 0.889 2.687 9.167 2.0242 -1.5778 -1.8579 760TIP3 OH258853 2.599 9.500 11.855 -0.2122 -0.6011 -0.1985 760TIP3 H158854 2.570 9.545 11.935 0.9115 0.8862 -0.5876 760TIP3 H258855 2.642 9.421 11.886 -0.1928 -0.2686 0.6432 761TIP3 OH258856 10.120 5.330 10.746 -0.3060 -0.3681 -0.1852 761TIP3 H158857 10.098 5.379 10.667 -1.7607 0.2328 0.5438 761TIP3 H258858 10.051 5.263 10.752 -0.2554 -0.3567 0.6109 762TIP3 OH258859 3.677 9.900 10.948 -0.0917 -0.1580 0.3350 762TIP3 H158860 3.761 9.879 10.989 0.2246 1.5775 0.6509 762TIP3 H258861 3.612 9.877 11.014 0.3597 1.7260 1.5213 763TIP3 OH258862 1.197 3.100 11.375 0.1281 0.1479 0.0702 763TIP3 H158863 1.161 3.016 11.349 -0.7296 0.1919 1.0277 763TIP3 H258864 1.127 3.141 11.427 0.9413 0.9710 0.5480 764TIP3 OH258865 5.734 7.397 9.376 0.5953 -0.0652 0.0824 764TIP3 H158866 5.820 7.438 9.378 1.0565 -0.9995 -0.1326 764TIP3 H258867 5.749 7.312 9.335 -0.3370 -0.4360 0.4883 765TIP3 OH258868 0.464 7.611 -0.009 -0.4055 0.1813 -0.5572 765TIP3 H158869 0.392 7.663 -0.046 1.7617 2.5262 -1.7928 765TIP3 H258870 0.485 7.656 0.073 -1.0031 -1.1577 0.3628 766TIP3 OH258871 4.029 0.166 12.841 0.1301 0.1790 0.2163 766TIP3 H158872 4.120 0.194 12.829 0.2974 -0.2702 0.4147 766TIP3 H258873 3.988 0.237 12.890 0.3295 0.4603 -0.0211 767TIP3 OH258874 0.084 11.592 11.045 0.1163 0.2922 -0.0931 767TIP3 H158875 0.140 11.668 11.033 -0.4216 0.7673 0.3653 767TIP3 H258876 0.138 11.531 11.095 0.8409 0.0243 -1.1648 768TIP3 OH258877 6.656 2.821 12.816 -0.2022 -0.0733 0.3779 768TIP3 H158878 6.751 2.810 12.820 -0.1704 0.5019 1.7289 768TIP3 H258879 6.621 2.753 12.873 -0.6120 -0.2932 -0.1256 769TIP3 OH258880 3.653 0.850 12.328 0.2443 -0.1636 -0.5857 769TIP3 H158881 3.649 0.933 12.375 1.4209 -0.9930 1.0684 769TIP3 H258882 3.577 0.853 12.269 -0.0368 1.8417 -0.2123 770TIP3 OH258883 9.408 8.055 13.624 -0.2049 0.8327 0.0851 770TIP3 H158884 9.446 7.967 13.628 1.2708 1.3679 -0.9819 770TIP3 H258885 9.417 8.080 13.532 1.2782 2.8464 0.7067 771TIP3 OH258886 8.433 8.131 11.076 -0.3232 -0.1770 0.2423 771TIP3 H158887 8.514 8.085 11.052 1.1705 0.5363 3.4461 771TIP3 H258888 8.427 8.203 11.012 0.9786 -0.8412 -0.6726 772TIP3 OH258889 8.829 6.810 2.608 -0.5869 -0.4079 -0.1954 772TIP3 H158890 8.914 6.836 2.644 -1.1404 0.5434 0.4713 772TIP3 H258891 8.767 6.875 2.643 -1.3736 -0.2445 -1.7912 773TIP3 OH258892 5.007 1.127 9.350 0.2504 -0.0077 0.2799 773TIP3 H158893 4.984 1.169 9.267 0.9192 0.0146 0.0989 773TIP3 H258894 5.011 1.033 9.329 -1.5568 -0.2329 0.7568 774TIP3 OH258895 2.706 4.915 2.318 0.0223 0.0116 0.4909 774TIP3 H158896 2.641 4.867 2.369 -0.7516 -1.8717 -2.0901 774TIP3 H258897 2.691 5.007 2.341 -1.7834 -0.5779 1.9038 775TIP3 OH258898 9.235 1.650 9.858 0.2673 0.0332 -0.5178 775TIP3 H158899 9.330 1.645 9.865 0.1685 -1.0146 0.3440 775TIP3 H258900 9.214 1.601 9.778 0.3710 -0.7612 -0.0613 776TIP3 OH258901 5.775 6.531 1.068 0.0839 -0.2062 -0.5260 776TIP3 H158902 5.725 6.545 1.148 0.5237 1.5169 -0.5191 776TIP3 H258903 5.714 6.554 0.998 0.6542 1.4066 -0.5349 777TIP3 OH258904 8.901 11.187 11.244 -0.1265 0.0007 0.3270 777TIP3 H158905 8.953 11.110 11.267 -2.1332 -1.8396 -0.9037 777TIP3 H258906 8.826 11.183 11.304 0.5816 2.0363 1.4176 778TIP3 OH258907 1.077 9.083 1.331 0.1439 -0.0971 0.7068 778TIP3 H158908 1.044 9.094 1.421 2.1441 0.0424 1.4730 778TIP3 H258909 1.171 9.097 1.338 0.3402 0.0341 -1.4651 779TIP3 OH258910 6.672 5.874 9.895 -0.5114 0.0302 -0.8915 779TIP3 H158911 6.708 5.892 9.982 0.1571 0.8673 -1.3158 779TIP3 H258912 6.585 5.914 9.896 -1.3826 -1.7453 0.0436 780TIP3 OH258913 1.649 4.248 9.623 -0.1628 0.6259 -0.2841 780TIP3 H158914 1.636 4.268 9.530 0.2812 0.7349 -0.3245 780TIP3 H258915 1.659 4.152 9.625 1.4252 0.7730 -0.5522 781TIP3 OH258916 3.047 0.685 10.985 0.5344 0.1194 0.4549 781TIP3 H158917 3.083 0.767 11.019 -0.3575 0.6541 0.1524 781TIP3 H258918 3.106 0.617 11.017 1.4947 0.9124 0.4193 782TIP3 OH258919 10.862 2.821 0.140 0.5431 0.0426 -0.2634 782TIP3 H158920 10.810 2.848 0.064 -0.1725 -0.4776 0.0278 782TIP3 H258921 10.950 2.806 0.105 0.3833 0.4596 -0.8583 783TIP3 OH258922 2.305 1.110 11.382 -0.1423 0.1072 0.8265 783TIP3 H158923 2.385 1.113 11.434 -0.2895 1.5833 1.0242 783TIP3 H258924 2.337 1.101 11.292 0.2335 0.3103 0.9338 784TIP3 OH258925 10.691 2.180 0.134 0.3037 0.2028 0.1858 784TIP3 H158926 10.763 2.134 0.177 -1.5129 -1.2863 1.8300 784TIP3 H258927 10.673 2.129 0.055 -0.7288 -1.1258 1.2346 785TIP3 OH258928 6.685 2.371 9.130 0.3660 0.4527 -0.0642 785TIP3 H158929 6.655 2.408 9.214 0.3672 0.9149 -0.2620 785TIP3 H258930 6.710 2.448 9.079 2.6566 0.0626 0.3748 786TIP3 OH258931 4.321 2.659 8.443 -0.3616 0.6541 0.3601 786TIP3 H158932 4.390 2.718 8.414 0.0626 0.8971 1.8216 786TIP3 H258933 4.248 2.677 8.383 0.6458 0.7381 -0.8873 787TIP3 OH258934 11.524 1.523 10.240 -0.6502 -0.6878 0.1209 787TIP3 H158935 11.462 1.582 10.282 -2.9823 -1.9514 -1.3525 787TIP3 H258936 11.607 1.571 10.241 -2.3828 2.6416 -0.9789 788TIP3 OH258937 1.232 6.471 12.661 0.3844 0.1623 -0.3757 788TIP3 H158938 1.158 6.411 12.658 0.4393 0.0107 0.7392 788TIP3 H258939 1.306 6.418 12.690 0.4092 0.7561 0.7361 789TIP3 OH258940 11.426 3.870 0.777 0.2203 0.7582 0.2662 789TIP3 H158941 11.513 3.848 0.743 0.1148 -1.1664 1.0589 789TIP3 H258942 11.443 3.934 0.846 0.7358 2.2043 -1.1488 790TIP3 OH258943 11.381 2.089 12.789 0.1658 -0.0660 0.2915 790TIP3 H158944 11.428 2.166 12.822 1.1309 -0.4549 -0.1557 790TIP3 H258945 11.294 2.122 12.768 0.0557 0.5674 1.5889 791TIP3 OH258946 6.957 11.596 12.940 -0.6365 -0.0668 -0.3360 791TIP3 H158947 7.012 11.650 12.997 1.0704 -2.2893 0.2327 791TIP3 H258948 6.932 11.521 12.994 -1.2316 -0.8968 -1.7066 792TIP3 OH258949 4.663 10.890 9.557 -0.8214 0.3981 0.1753 792TIP3 H158950 4.639 10.845 9.638 -0.1626 0.5685 0.4760 792TIP3 H258951 4.591 10.871 9.497 -0.7975 -0.6640 0.4466 793TIP3 OH258952 1.129 11.023 11.801 0.0680 -0.2680 0.1654 793TIP3 H158953 1.097 10.938 11.830 0.0056 -0.0410 0.7786 793TIP3 H258954 1.057 11.084 11.821 0.4151 0.0519 0.4608 794TIP3 OH258955 6.749 9.110 12.715 -0.3304 0.1176 0.0375 794TIP3 H158956 6.832 9.100 12.762 -0.0768 -0.7137 -0.5709 794TIP3 H258957 6.691 9.044 12.754 -0.4673 0.1757 -0.0647 795TIP3 OH258958 0.546 10.732 10.213 0.4692 -0.1187 -0.2308 795TIP3 H158959 0.523 10.643 10.187 -0.5239 0.0660 0.0018 795TIP3 H258960 0.518 10.739 10.304 -1.3459 1.0627 -0.8301 796TIP3 OH258961 9.975 9.153 1.445 -0.0874 0.4842 0.4007 796TIP3 H158962 10.002 9.225 1.501 1.0882 -1.1008 1.9792 796TIP3 H258963 10.047 9.090 1.451 -0.4980 -0.2849 -1.9452 797TIP3 OH258964 3.630 4.896 10.578 -0.1111 0.0523 0.4832 797TIP3 H158965 3.594 4.931 10.659 -0.6587 -1.3542 0.8819 797TIP3 H258966 3.725 4.906 10.588 -0.2476 1.6094 0.4547 798TIP3 OH258967 8.364 6.036 9.260 -0.6729 0.6723 -0.0649 798TIP3 H158968 8.320 6.018 9.343 -1.4222 0.9491 -0.3902 798TIP3 H258969 8.452 6.002 9.272 -0.8173 0.5623 0.7881 799TIP3 OH258970 5.990 1.610 9.216 -0.5685 0.2681 -0.0646 799TIP3 H158971 6.060 1.652 9.167 0.7853 -0.1040 1.4576 799TIP3 H258972 5.910 1.636 9.171 0.3972 2.3743 -0.6905 800TIP3 OH258973 2.591 8.840 0.152 0.1451 -0.1562 -0.1671 800TIP3 H158974 2.541 8.921 0.140 2.3249 1.2653 -0.2095 800TIP3 H258975 2.628 8.848 0.239 1.2122 -0.6160 -0.5690 801TIP3 OH258976 8.816 9.067 0.965 0.7532 0.1467 -0.2421 801TIP3 H158977 8.836 8.996 0.903 0.6897 0.5683 -0.7452 801TIP3 H258978 8.864 9.042 1.044 -0.4542 -1.2232 0.0934 802TIP3 OH258979 11.087 0.974 3.920 -0.4094 -0.4539 0.0206 802TIP3 H158980 11.069 0.974 3.826 0.8150 1.6957 -0.2924 802TIP3 H258981 11.080 0.882 3.946 -1.4176 -1.0277 -2.0151 803TIP3 OH258982 3.418 10.687 0.469 -0.3361 0.4483 0.1433 803TIP3 H158983 3.416 10.655 0.378 -2.6957 0.1650 0.2322 803TIP3 H258984 3.478 10.762 0.466 1.7160 -1.1003 -1.0445 804TIP3 OH258985 4.827 5.358 11.533 -0.3578 -0.5650 -0.4893 804TIP3 H158986 4.910 5.321 11.566 0.1243 0.7429 -0.1927 804TIP3 H258987 4.760 5.318 11.589 0.1915 -0.6071 0.1543 805TIP3 OH258988 0.719 1.051 10.599 -0.0087 -0.1102 -0.4107 805TIP3 H158989 0.672 1.010 10.671 -0.0810 2.4358 1.1076 805TIP3 H258990 0.651 1.098 10.549 0.1715 -1.1212 -1.6746 806TIP3 OH258991 10.109 0.449 0.214 0.3626 0.7572 0.1340 806TIP3 H158992 10.147 0.381 0.270 -1.1271 -0.2037 0.0425 806TIP3 H258993 10.074 0.513 0.275 2.5673 1.9695 0.2182 807TIP3 OH258994 1.614 9.963 9.546 0.1898 0.0528 -0.5134 807TIP3 H158995 1.563 10.028 9.498 -0.3485 0.6389 0.7768 807TIP3 H258996 1.588 9.879 9.509 -0.7468 0.4373 -0.7708 808TIP3 OH258997 3.607 0.083 11.247 -0.0447 0.0543 0.2908 808TIP3 H158998 3.515 0.086 11.222 0.2463 -0.2050 -0.8404 808TIP3 H258999 3.648 0.027 11.182 1.0985 0.9982 0.1582 809TIP3 OH259000 1.129 5.908 11.703 -0.3762 -0.0092 -0.5266 809TIP3 H159001 1.104 5.988 11.750 1.0122 -0.0298 0.2931 809TIP3 H259002 1.126 5.839 11.769 -0.3530 -0.4174 -0.9440 810TIP3 OH259003 9.056 2.083 0.404 0.0919 0.3108 0.3499 810TIP3 H159004 9.094 2.056 0.320 0.6750 -1.6978 1.1936 810TIP3 H259005 8.987 2.019 0.421 3.0979 -2.5220 3.5698 811TIP3 OH259006 3.943 9.568 10.147 0.1813 -0.1949 0.1368 811TIP3 H159007 3.938 9.645 10.203 -1.0654 0.4861 -0.8694 811TIP3 H259008 3.935 9.494 10.207 1.4894 0.4159 1.1255 812TIP3 OH259009 4.135 5.282 11.491 0.0115 -0.1404 0.5782 812TIP3 H159010 4.187 5.210 11.526 0.1955 0.5236 1.6872 812TIP3 H259011 4.048 5.244 11.478 -0.2744 -0.2309 2.4926 813TIP3 OH259012 2.831 3.011 0.768 -0.2519 0.0266 -0.2000 813TIP3 H159013 2.744 3.029 0.804 -0.4383 0.5512 -0.8777 813TIP3 H259014 2.869 3.098 0.753 0.0647 -0.1858 -0.6615 814TIP3 OH259015 5.614 0.059 9.913 -0.0958 -0.5145 0.4732 814TIP3 H159016 5.532 0.019 9.884 0.0227 -1.1450 0.9858 814TIP3 H259017 5.589 0.117 9.984 -0.2495 0.2298 -0.1777 815TIP3 OH259018 6.806 10.600 9.596 0.1735 0.1179 0.4109 815TIP3 H159019 6.875 10.664 9.578 0.3099 -0.4743 -1.3505 815TIP3 H259020 6.852 10.524 9.631 0.6777 -0.8039 -2.0435 816TIP3 OH259021 7.955 9.761 10.505 -0.3355 0.3704 0.2819 816TIP3 H159022 8.011 9.837 10.521 2.2332 -1.1292 -0.8927 816TIP3 H259023 8.013 9.686 10.519 -1.5933 -1.2684 -2.5212 817TIP3 OH259024 5.076 2.065 9.686 0.9306 0.0377 -0.1593 817TIP3 H159025 4.995 2.093 9.644 1.8944 -1.0900 -3.0273 817TIP3 H259026 5.122 2.146 9.706 -0.4876 0.6646 0.7379 818TIP3 OH259027 3.236 7.160 13.357 -0.3978 0.8247 0.1026 818TIP3 H159028 3.276 7.180 13.272 0.7586 0.6963 0.5898 818TIP3 H259029 3.262 7.069 13.375 -0.8486 0.7661 0.4726 819TIP3 OH259030 3.117 5.699 10.068 0.6797 0.1344 0.2079 819TIP3 H159031 3.152 5.697 10.157 -2.8828 -1.1071 1.7505 819TIP3 H259032 3.135 5.612 10.033 1.7722 0.5103 -0.2118 820TIP3 OH259033 7.808 0.021 10.834 0.1632 0.1256 0.2212 820TIP3 H159034 7.891 0.023 10.882 0.4213 0.4418 -0.2321 820TIP3 H259035 7.755 -0.044 10.881 -0.5172 2.1260 2.4665 821TIP3 OH259036 5.627 4.028 0.901 0.8679 0.2483 -0.6487 821TIP3 H159037 5.697 4.038 0.837 -0.4070 0.9209 -2.0104 821TIP3 H259038 5.586 4.115 0.904 -0.3992 -0.3395 -0.5010 822TIP3 OH259039 3.838 6.188 3.210 -0.1220 -0.0937 -0.5835 822TIP3 H159040 3.844 6.106 3.259 1.6250 -0.9675 -2.1333 822TIP3 H259041 3.745 6.211 3.212 -0.4620 -1.4265 0.9366 823TIP3 OH259042 2.213 2.691 11.250 -0.2376 -1.0690 -0.0228 823TIP3 H159043 2.280 2.738 11.201 -1.4806 -1.0792 -1.8441 823TIP3 H259044 2.153 2.658 11.183 -1.9123 -1.3097 1.5020 824TIP3 OH259045 1.433 1.667 9.343 0.4991 -0.1725 0.1301 824TIP3 H159046 1.374 1.621 9.403 1.2867 -1.4574 -0.0501 824TIP3 H259047 1.382 1.675 9.262 0.0095 0.1489 0.4620 825TIP3 OH259048 3.762 10.695 10.776 0.1262 0.6286 -0.7044 825TIP3 H159049 3.705 10.735 10.710 2.0542 0.4600 -2.5404 825TIP3 H259050 3.750 10.601 10.765 -1.5997 0.5499 1.1285 826TIP3 OH259051 0.762 10.917 13.116 -0.0817 -0.4688 0.1148 826TIP3 H159052 0.789 11.009 13.123 -1.1133 0.0686 -2.0240 826TIP3 H259053 0.802 10.874 13.191 -0.6741 1.9917 1.9523 827TIP3 OH259054 0.049 10.347 8.824 -0.0493 0.2675 0.0241 827TIP3 H159055 0.110 10.295 8.877 -1.0908 -0.2812 0.7386 827TIP3 H259056 0.050 10.433 8.865 -1.9769 -0.5352 2.0164 828TIP3 OH259057 0.837 1.860 0.166 -0.1596 0.3262 0.3958 828TIP3 H159058 0.900 1.914 0.119 -0.3575 0.6352 0.4851 828TIP3 H259059 0.857 1.771 0.138 -2.6416 0.6869 -3.1594 829TIP3 OH259060 0.320 11.405 13.327 0.4871 0.4654 -0.5949 829TIP3 H159061 0.369 11.371 13.402 2.5306 2.2113 -1.0450 829TIP3 H259062 0.302 11.328 13.273 0.7828 -0.5337 0.6789 830TIP3 OH259063 10.416 0.833 12.817 -0.0694 0.0800 0.0276 830TIP3 H159064 10.411 0.925 12.790 -0.1208 0.0689 -0.0025 830TIP3 H259065 10.464 0.790 12.747 0.0679 0.1078 0.1032 831TIP3 OH259066 2.945 0.357 8.929 -0.2103 0.1797 0.6597 831TIP3 H159067 2.944 0.451 8.912 0.5094 0.0180 -0.3114 831TIP3 H259068 3.022 0.324 8.883 -1.5154 -1.1933 -0.6499 832TIP3 OH259069 9.880 0.778 10.901 -0.0977 -0.0068 -0.0790 832TIP3 H159070 9.852 0.692 10.934 0.5375 -0.2372 -0.1353 832TIP3 H259071 9.874 0.836 10.978 1.2449 -0.5101 0.4348 833TIP3 OH259072 4.249 4.982 1.918 -0.7624 -0.2317 -0.0702 833TIP3 H159073 4.301 4.938 1.850 -2.1089 -2.2109 0.1071 833TIP3 H259074 4.313 5.005 1.986 0.3682 0.4463 -1.3030 834TIP3 OH259075 5.209 4.263 12.099 0.0261 0.0231 0.5908 834TIP3 H159076 5.142 4.210 12.144 0.3063 0.5547 1.6639 834TIP3 H259077 5.207 4.347 12.144 0.1582 0.6730 -0.5703 835TIP3 OH259078 2.185 2.813 10.450 -0.1140 0.2851 -0.0899 835TIP3 H159079 2.136 2.873 10.394 -1.9358 -0.2567 0.8594 835TIP3 H259080 2.232 2.756 10.389 -0.9638 0.5939 -1.0492 836TIP3 OH259081 10.947 8.912 12.093 -0.0197 -0.0673 0.8890 836TIP3 H159082 10.960 8.821 12.120 0.7588 -0.0087 0.7393 836TIP3 H259083 10.890 8.907 12.017 0.3015 -0.4571 0.6711 837TIP3 OH259084 1.853 1.291 9.248 0.1662 0.1892 -0.4961 837TIP3 H159085 1.789 1.224 9.273 1.3171 0.2359 3.2740 837TIP3 H259086 1.810 1.342 9.180 -1.9351 -2.5012 -1.3469 838TIP3 OH259087 10.334 4.006 1.872 -0.6277 0.4908 0.6608 838TIP3 H159088 10.272 4.068 1.833 -0.8067 -0.6343 -0.9031 838TIP3 H259089 10.412 4.012 1.818 -0.5449 -0.4326 0.6574 839TIP3 OH259090 5.426 6.431 2.836 -0.4625 -0.0314 -0.2653 839TIP3 H159091 5.457 6.515 2.805 0.1730 0.4124 1.4261 839TIP3 H259092 5.473 6.366 2.784 0.1587 0.6584 -0.5744 840TIP3 OH259093 4.435 11.214 9.601 -0.5536 -0.1709 0.5292 840TIP3 H159094 4.508 11.209 9.540 0.0622 0.3555 1.1930 840TIP3 H259095 4.361 11.176 9.555 -0.0703 0.1081 -0.4938 841TIP3 OH259096 7.271 3.291 10.219 0.0002 -0.8849 -0.2034 841TIP3 H159097 7.255 3.353 10.290 -0.7427 -0.1255 -1.0079 841TIP3 H259098 7.306 3.345 10.148 -1.9222 -1.1037 -1.3878 842TIP3 OH259099 3.873 1.743 12.587 0.2484 0.1420 0.3032 842TIP3 H159100 3.841 1.817 12.536 1.6622 0.0292 -0.8088 842TIP3 H259101 3.892 1.779 12.673 -0.4957 0.7286 0.2357 843TIP3 OH259102 10.137 6.186 10.198 -0.0854 -0.0998 0.0233 843TIP3 H159103 10.112 6.264 10.150 0.1733 -0.2152 -0.2963 843TIP3 H259104 10.221 6.208 10.238 -0.2918 -0.0089 0.4181 844TIP3 OH259105 6.443 7.770 10.904 0.1613 -0.2450 0.4315 844TIP3 H159106 6.359 7.738 10.871 0.8954 -0.9797 -0.8579 844TIP3 H259107 6.494 7.690 10.918 2.0179 0.1808 -2.7838 845TIP3 OH259108 11.343 8.539 12.683 0.0255 0.4183 -0.2975 845TIP3 H159109 11.413 8.563 12.622 1.4865 -0.2318 1.0384 845TIP3 H259110 11.333 8.616 12.739 1.9985 -0.5402 1.5323 846TIP3 OH259111 1.236 2.506 8.534 0.1649 0.0686 -0.3215 846TIP3 H159112 1.319 2.554 8.541 -0.6257 1.4797 -0.2018 846TIP3 H259113 1.256 2.430 8.479 2.0731 -0.9040 1.5705 847TIP3 OH259114 8.943 1.190 11.703 -0.0349 -0.2615 0.7933 847TIP3 H159115 8.993 1.183 11.785 1.6101 -1.3661 -0.2439 847TIP3 H259116 8.880 1.118 11.708 0.0900 -0.3541 1.0803 848TIP3 OH259117 2.339 9.353 4.096 -0.0563 0.0887 0.0007 848TIP3 H159118 2.304 9.438 4.123 0.9368 0.6091 -0.2878 848TIP3 H259119 2.434 9.365 4.099 0.1765 -1.6300 1.9526 849TIP3 OH259120 2.453 1.881 10.204 0.6235 0.4321 -0.2397 849TIP3 H159121 2.450 1.805 10.145 1.3617 -0.4339 0.7798 849TIP3 H259122 2.531 1.929 10.177 -1.0815 2.1567 -2.3845 850TIP3 OH259123 2.446 0.242 11.912 -0.1099 0.3964 -0.5068 850TIP3 H159124 2.512 0.180 11.880 -0.6428 0.3979 -1.6486 850TIP3 H259125 2.473 0.326 11.876 -0.3931 0.5127 -0.4476 851TIP3 OH259126 3.949 1.549 10.253 -0.0849 -0.0216 0.0234 851TIP3 H159127 3.930 1.472 10.199 0.1763 0.6099 -1.0093 851TIP3 H259128 3.990 1.611 10.192 2.0285 0.0077 1.3548 852TIP3 OH259129 8.883 9.054 2.237 0.2947 0.0316 -0.2461 852TIP3 H159130 8.837 9.134 2.210 0.0809 0.1405 0.4252 852TIP3 H259131 8.965 9.056 2.188 -0.2616 0.0084 -1.2032 853TIP3 OH259132 9.846 0.704 1.231 0.0499 0.2512 -0.1710 853TIP3 H159133 9.784 0.704 1.303 -1.9811 0.9695 -1.8218 853TIP3 H259134 9.888 0.790 1.235 1.4908 -0.4665 1.3259 854TIP3 OH259135 2.967 8.610 9.589 0.3367 0.0723 -0.3137 854TIP3 H159136 2.876 8.630 9.610 0.5944 -0.3368 1.3423 854TIP3 H259137 3.016 8.686 9.621 0.4823 1.0711 -2.6886 855TIP3 OH259138 10.552 2.256 10.238 0.4580 0.0512 0.0103 855TIP3 H159139 10.597 2.313 10.175 -2.5144 1.9345 -0.5976 855TIP3 H259140 10.498 2.315 10.290 -0.4476 -1.9271 1.4391 856TIP3 OH259141 10.516 2.102 13.570 0.3783 -0.2458 0.7806 856TIP3 H159142 10.422 2.112 13.553 0.2676 -2.9425 -0.7437 856TIP3 H259143 10.523 2.017 13.614 2.1673 -0.5448 -0.0216 857TIP3 OH259144 10.411 2.232 9.974 -0.2691 -0.3300 0.2387 857TIP3 H159145 10.342 2.244 10.039 -0.7753 2.0727 -0.6089 857TIP3 H259146 10.472 2.304 9.991 1.0372 -1.3056 -0.2185 858TIP3 OH259147 1.330 8.125 9.461 0.0887 -0.1159 0.3432 858TIP3 H159148 1.276 8.193 9.420 0.9812 1.1362 1.1567 858TIP3 H259149 1.284 8.043 9.443 -0.7899 0.6489 -1.0559 859TIP3 OH259150 8.469 7.897 1.324 0.2379 0.1995 -0.5284 859TIP3 H159151 8.533 7.883 1.255 1.8605 0.8412 0.7947 859TIP3 H259152 8.501 7.847 1.399 1.0273 2.9905 1.1828 860TIP3 OH259153 5.181 7.372 12.396 0.4628 0.4032 -0.6746 860TIP3 H159154 5.097 7.393 12.356 0.0506 -0.7198 -0.4364 860TIP3 H259155 5.222 7.311 12.334 -0.6935 -2.3173 1.0319 861TIP3 OH259156 4.721 2.346 11.734 -0.2562 0.4836 -0.4253 861TIP3 H159157 4.800 2.400 11.732 -0.3627 0.6941 0.5717 861TIP3 H259158 4.734 2.282 11.664 1.1510 0.0408 0.2094 862TIP3 OH259159 2.439 8.846 11.356 0.3151 -0.0126 -0.8816 862TIP3 H159160 2.504 8.913 11.336 -0.7982 0.8278 -1.8802 862TIP3 H259161 2.421 8.805 11.271 -0.0965 -0.5618 -0.5340 863TIP3 OH259162 2.918 10.859 2.284 -0.1680 -0.4993 -0.5903 863TIP3 H159163 2.967 10.837 2.206 0.6096 0.0782 -0.2821 863TIP3 H259164 2.861 10.931 2.258 -1.5501 -1.7682 -1.1853 864TIP3 OH259165 10.322 2.601 11.591 -0.3130 0.2395 0.1311 864TIP3 H159166 10.309 2.510 11.618 -1.8697 0.4879 0.3237 864TIP3 H259167 10.357 2.595 11.502 -1.7028 -0.5849 -0.3972 865TIP3 OH259168 0.030 1.878 10.686 -0.7192 -0.0959 -0.7709 865TIP3 H159169 0.033 1.803 10.627 0.5147 0.7706 -1.8715 865TIP3 H259170 0.107 1.869 10.742 0.0427 0.8446 -1.6100 866TIP3 OH259171 3.113 1.922 9.246 0.2299 -0.1193 -0.0951 866TIP3 H159172 3.119 1.869 9.166 0.2146 0.0239 -0.1923 866TIP3 H259173 3.040 1.981 9.230 0.3905 0.0842 -0.0791 867TIP3 OH259174 2.030 1.479 2.067 0.7347 0.4379 -0.6123 867TIP3 H159175 2.087 1.518 2.001 -1.0491 0.6666 -2.0649 867TIP3 H259176 1.991 1.403 2.023 -0.2925 0.4435 0.2606 868TIP3 OH259177 8.552 1.993 1.394 0.0761 0.2872 -0.0233 868TIP3 H159178 8.592 1.962 1.313 -3.9902 -0.7192 -1.8953 868TIP3 H259179 8.537 2.087 1.379 2.7452 1.0230 1.2850 869TIP3 OH259180 9.549 5.652 10.666 -0.0554 -0.0988 -0.0060 869TIP3 H159181 9.475 5.686 10.614 0.6971 1.4089 -0.1351 869TIP3 H259182 9.511 5.581 10.717 -1.4085 0.0803 -0.7076 870TIP3 OH259183 5.307 6.860 10.713 -0.4218 0.1796 -0.4934 870TIP3 H159184 5.215 6.835 10.713 -0.3149 -0.3236 1.0871 870TIP3 H259185 5.306 6.952 10.687 -1.5195 0.6036 0.9417 871TIP3 OH259186 3.072 10.945 10.403 -0.5602 0.5432 0.1224 871TIP3 H159187 3.125 10.875 10.442 -1.4107 -0.4238 -0.4114 871TIP3 H259188 3.101 11.025 10.448 1.5057 0.1013 -0.2885 872TIP3 OH259189 0.878 1.448 10.857 0.0873 0.3538 -0.2408 872TIP3 H159190 0.949 1.454 10.794 -1.5381 0.2974 -2.1757 872TIP3 H259191 0.800 1.474 10.808 -1.1596 1.0254 1.9594 873TIP3 OH259192 8.709 3.985 9.730 0.1497 0.3909 -0.7294 873TIP3 H159193 8.770 3.966 9.659 0.2327 -1.7464 -0.1597 873TIP3 H259194 8.623 3.988 9.688 0.3416 0.5020 -1.1171 874TIP3 OH259195 2.023 9.374 0.144 0.7574 0.3774 -0.4836 874TIP3 H159196 2.048 9.462 0.171 1.8020 0.0808 -0.4152 874TIP3 H259197 1.952 9.350 0.204 0.8949 0.9326 -0.0872 875TIP3 OH259198 5.118 3.323 9.972 0.1531 0.2518 0.3010 875TIP3 H159199 5.083 3.382 10.038 1.8160 1.7055 -0.0633 875TIP3 H259200 5.091 3.361 9.888 2.4676 1.4256 0.0084 876TIP3 OH259201 2.197 9.346 11.950 0.4885 0.1290 0.0397 876TIP3 H159202 2.229 9.256 11.952 -0.6446 -0.4140 -2.8577 876TIP3 H259203 2.234 9.385 12.030 3.3390 -2.0777 -0.0259 877TIP3 OH259204 10.099 2.752 9.797 -0.9684 -0.1083 -0.1813 877TIP3 H159205 10.075 2.696 9.871 -0.3765 1.0181 0.8964 877TIP3 H259206 10.016 2.766 9.750 -0.9980 -2.5457 -1.0123 878TIP3 OH259207 9.046 2.463 13.136 -0.1577 0.4741 0.6683 878TIP3 H159208 9.118 2.450 13.074 0.2013 1.5504 0.8323 878TIP3 H259209 8.973 2.493 13.081 -0.1295 0.4988 0.6437 879TIP3 OH259210 1.173 1.838 1.039 -0.5034 0.0539 -0.5053 879TIP3 H159211 1.184 1.744 1.053 0.6424 0.2926 0.3821 879TIP3 H259212 1.165 1.874 1.128 -2.4567 0.6446 -0.8752 880TIP3 OH259213 5.796 2.297 11.278 0.4586 -0.0166 0.0721 880TIP3 H159214 5.859 2.302 11.351 1.9275 1.2146 -1.2014 880TIP3 H259215 5.766 2.387 11.267 0.4221 -0.1500 -0.9681 881TIP3 OH259216 0.663 8.399 9.064 0.2439 -0.5413 0.4278 881TIP3 H159217 0.735 8.401 9.000 0.3181 -0.6048 0.5084 881TIP3 H259218 0.634 8.490 9.071 -1.2823 -0.8448 -1.3928 882TIP3 OH259219 0.683 10.558 0.820 -0.1338 0.8214 0.1382 882TIP3 H159220 0.719 10.585 0.735 0.0684 -0.6435 -0.2712 882TIP3 H259221 0.618 10.492 0.798 0.0747 0.2695 1.1358 883TIP3 OH259222 10.672 3.567 8.665 -0.2969 0.1253 0.3568 883TIP3 H159223 10.606 3.503 8.690 -1.3233 1.6083 1.6981 883TIP3 H259224 10.655 3.585 8.573 -1.1742 -0.2050 0.4506 884TIP3 OH259225 4.339 2.966 11.781 -0.3032 0.0400 -0.3671 884TIP3 H159226 4.303 2.982 11.694 0.6859 -0.8274 -0.9688 884TIP3 H259227 4.410 2.902 11.766 0.7972 0.9160 0.8783 885TIP3 OH259228 1.451 3.774 11.153 0.0912 -0.4544 0.1116 885TIP3 H159229 1.515 3.722 11.200 -1.7525 -1.0763 2.1361 885TIP3 H259230 1.381 3.713 11.131 -0.2121 0.3464 -1.2579 886TIP3 OH259231 6.085 6.584 11.136 -0.2361 0.1314 -0.0973 886TIP3 H159232 6.032 6.662 11.122 -2.0939 -1.0619 -0.0952 886TIP3 H259233 6.105 6.552 11.048 -0.1529 0.1625 -0.0902 887TIP3 OH259234 2.276 2.889 9.026 -0.3164 0.3319 -0.6769 887TIP3 H159235 2.203 2.832 9.002 0.3707 -0.8001 -0.1589 887TIP3 H259236 2.355 2.839 9.005 0.3590 1.7317 -1.7181 888TIP3 OH259237 7.882 4.737 9.031 -0.7496 0.2812 -0.0662 888TIP3 H159238 7.911 4.646 9.020 -0.3366 0.2974 0.7927 888TIP3 H259239 7.964 4.787 9.036 -0.9754 0.6863 -0.4142 889TIP3 OH259240 2.860 5.166 10.875 -0.1652 0.2546 0.1911 889TIP3 H159241 2.852 5.208 10.961 0.4399 -0.3092 0.5335 889TIP3 H259242 2.919 5.092 10.890 0.2321 0.3584 -0.7861 890TIP3 OH259243 9.544 2.224 2.501 -0.0408 0.0341 -0.4397 890TIP3 H159244 9.561 2.248 2.410 0.4767 1.0333 -0.1043 890TIP3 H259245 9.618 2.263 2.550 0.9660 -2.4615 0.1519 891TIP3 OH259246 5.976 1.388 1.550 0.4851 0.3102 -0.7695 891TIP3 H159247 6.036 1.385 1.625 -0.3396 -3.6462 -0.0209 891TIP3 H259248 6.022 1.339 1.481 -0.6429 -0.2099 -1.1833 892TIP3 OH259249 5.078 2.438 12.287 -0.8841 0.2178 -0.6284 892TIP3 H159250 5.051 2.349 12.308 -2.9914 1.2308 1.3151 892TIP3 H259251 5.165 2.447 12.327 -0.4612 -1.0500 -1.2192 893TIP3 OH259252 8.267 5.815 10.583 -0.4047 -0.3340 0.2131 893TIP3 H159253 8.257 5.790 10.491 -0.6662 -1.0115 0.4166 893TIP3 H259254 8.303 5.904 10.580 0.1236 -0.5544 -0.5432 894TIP3 OH259255 8.975 3.677 11.436 -0.2836 -0.9696 -0.2990 894TIP3 H159256 8.926 3.610 11.388 1.1856 -1.2257 -1.5171 894TIP3 H259257 8.960 3.758 11.388 -0.6627 -0.7541 0.1717 895TIP3 OH259258 1.706 0.181 11.844 0.3462 0.4175 0.3111 895TIP3 H159259 1.720 0.158 11.752 -0.6089 0.9148 0.0313 895TIP3 H259260 1.750 0.111 11.893 -0.6802 -0.8615 -0.5305 896TIP3 OH259261 9.164 3.788 10.815 -0.0332 -0.5167 -0.1151 896TIP3 H159262 9.202 3.712 10.859 0.3800 -0.2595 -0.0202 896TIP3 H259263 9.230 3.857 10.825 -0.6877 0.0519 0.3867 897TIP3 OH259264 7.323 7.183 11.190 0.0505 0.0020 -0.5570 897TIP3 H159265 7.373 7.252 11.234 -0.2306 -1.0468 1.5686 897TIP3 H259266 7.244 7.227 11.159 -0.0462 0.7041 0.6061 898TIP3 OH259267 3.299 7.258 0.589 -0.5495 0.3315 -0.4351 898TIP3 H159268 3.317 7.217 0.505 -0.7624 0.4447 -0.5363 898TIP3 H259269 3.255 7.190 0.640 -1.0461 0.4881 -0.6591 899TIP3 OH259270 9.522 8.704 8.554 -0.0782 -0.0684 0.0527 899TIP3 H159271 9.594 8.767 8.559 0.4741 -0.7344 0.8259 899TIP3 H259272 9.512 8.687 8.460 -0.2993 1.2168 -0.1763 900TIP3 OH259273 8.208 8.292 12.344 -0.2159 0.8335 -0.5605 900TIP3 H159274 8.254 8.212 12.319 -0.0518 -0.1475 2.5094 900TIP3 H259275 8.140 8.263 12.405 0.6981 3.0918 1.7359 901TIP3 OH259276 2.020 2.802 11.895 0.1792 0.7657 0.0666 901TIP3 H159277 2.095 2.808 11.955 -0.3661 0.9041 0.7548 901TIP3 H259278 1.946 2.835 11.947 -1.1409 -2.8140 0.7434 902TIP3 OH259279 3.470 4.199 11.577 0.1326 -0.4365 -0.2596 902TIP3 H159280 3.540 4.154 11.624 -1.5084 -1.3253 1.4817 902TIP3 H259281 3.409 4.129 11.552 0.3363 0.1650 -2.7226 903TIP3 OH259282 8.954 5.057 3.870 -0.0650 -0.4449 -0.3709 903TIP3 H159283 8.892 5.013 3.928 0.1677 0.5287 0.6498 903TIP3 H259284 8.943 5.013 3.786 -0.3587 -1.9557 0.4151 904TIP3 OH259285 6.677 1.796 11.752 -0.4306 0.2049 -0.2288 904TIP3 H159286 6.636 1.775 11.668 -1.8917 1.2169 0.2043 904TIP3 H259287 6.659 1.889 11.766 0.3388 0.2090 0.9186 905TIP3 OH259288 1.338 7.624 13.162 -0.3183 0.1751 -0.0290 905TIP3 H159289 1.420 7.579 13.181 -0.6767 0.1735 1.6672 905TIP3 H259290 1.365 7.707 13.123 0.4549 -0.0723 -0.0454 906TIP3 OH259291 9.739 1.713 10.706 0.0747 0.1674 -0.5793 906TIP3 H159292 9.718 1.649 10.774 -0.2205 -0.0478 -0.8614 906TIP3 H259293 9.815 1.676 10.661 1.1347 0.9776 0.4837 907TIP3 OH259294 1.603 3.820 11.774 -0.3357 0.5258 -0.6093 907TIP3 H159295 1.563 3.750 11.723 -0.0941 -1.4165 1.6757 907TIP3 H259296 1.529 3.870 11.808 -0.5414 0.8717 -1.5252 908TIP3 OH259297 1.125 10.960 0.537 -0.0792 0.8676 -0.2481 908TIP3 H159298 1.179 11.006 0.602 0.2905 -0.7060 0.6133 908TIP3 H259299 1.064 10.909 0.589 1.2507 -1.6872 -1.0162 909TIP3 OH259300 6.395 4.328 0.743 0.6842 -0.8366 -0.4767 909TIP3 H159301 6.332 4.400 0.746 2.5642 0.9107 -0.4473 909TIP3 H259302 6.388 4.286 0.829 0.7091 0.3771 0.1338 910TIP3 OH259303 5.961 10.594 13.129 0.1810 -0.0135 -0.5970 910TIP3 H159304 5.876 10.550 13.121 -1.4252 2.3624 1.5109 910TIP3 H259305 5.966 10.651 13.052 -0.6942 0.5794 -0.2414 911TIP3 OH259306 3.276 3.700 12.098 0.0007 -0.2872 0.4365 911TIP3 H159307 3.248 3.785 12.131 0.0422 0.0052 -0.2542 911TIP3 H259308 3.198 3.645 12.102 -0.6846 0.4602 -1.2947 912TIP3 OH259309 1.594 0.522 9.628 0.2983 -0.9202 0.5398 912TIP3 H159310 1.571 0.429 9.634 0.1607 -0.8628 0.9984 912TIP3 H259311 1.678 0.528 9.675 0.4977 -0.8742 0.1813 913TIP3 OH259312 1.341 2.760 13.545 0.2895 0.5569 -0.0037 913TIP3 H159313 1.393 2.681 13.560 0.7432 0.5828 -1.3229 913TIP3 H259314 1.340 2.770 13.450 -0.2093 1.8479 0.1248 914TIP3 OH259315 3.947 1.028 11.817 0.0740 0.1990 -0.1155 914TIP3 H159316 3.999 1.031 11.737 -0.5980 -1.7050 -0.6819 914TIP3 H259317 3.900 1.112 11.819 0.1513 0.2987 -1.6883 915TIP3 OH259318 3.491 7.891 8.682 -0.0462 0.0906 0.0185 915TIP3 H159319 3.403 7.923 8.700 0.2704 1.0737 -0.0822 915TIP3 H259320 3.503 7.817 8.741 -0.0720 1.4285 1.7960 916TIP3 OH259321 0.192 3.493 9.996 -0.0345 0.5922 -0.2425 916TIP3 H159322 0.266 3.522 10.048 -0.0320 0.4773 -0.1795 916TIP3 H259323 0.216 3.512 9.905 0.7882 -0.9483 -0.3873 917TIP3 OH259324 8.811 8.606 13.493 -0.2820 -0.0847 -0.6247 917TIP3 H159325 8.722 8.576 13.472 0.1396 -0.5923 -1.7894 917TIP3 H259326 8.843 8.643 13.411 0.6413 -0.0411 -0.2569 918TIP3 OH259327 4.191 3.713 9.487 0.1453 0.0358 -0.2584 918TIP3 H159328 4.265 3.683 9.434 0.0256 0.5591 -0.7277 918TIP3 H259329 4.228 3.780 9.544 0.0810 0.1516 -0.3513 919TIP3 OH259330 1.180 8.027 2.361 -0.3168 -0.0360 -0.0755 919TIP3 H159331 1.116 7.956 2.357 -1.1591 0.7124 -0.2216 919TIP3 H259332 1.128 8.105 2.375 0.5192 0.6730 -0.8073 920TIP3 OH259333 5.354 7.947 12.480 -0.5811 0.0998 -0.1106 920TIP3 H159334 5.260 7.929 12.471 -0.3776 -0.0767 -2.2999 920TIP3 H259335 5.390 7.928 12.394 1.6048 -0.5086 0.8769 921TIP3 OH259336 3.705 4.148 0.977 0.1045 -0.2268 0.4210 921TIP3 H159337 3.731 4.215 1.042 -0.7074 0.6929 -0.1670 921TIP3 H259338 3.723 4.065 1.020 1.6554 0.3602 0.9736 922TIP3 OH259339 11.061 5.350 11.717 -0.2015 -0.0692 -0.2311 922TIP3 H159340 11.036 5.258 11.718 -0.2163 -0.0643 -0.0988 922TIP3 H259341 11.145 5.353 11.763 0.4899 -0.2082 -1.4396 923TIP3 OH259342 4.265 6.152 1.233 0.0522 -0.0760 -0.1392 923TIP3 H159343 4.256 6.066 1.274 -3.2777 0.2376 0.0722 923TIP3 H259344 4.254 6.136 1.140 1.1127 -0.0363 -0.2826 924TIP3 OH259345 2.828 10.268 1.860 -0.0315 -0.0647 0.2850 924TIP3 H159346 2.826 10.173 1.850 1.2758 0.0169 -1.0747 924TIP3 H259347 2.878 10.282 1.941 -1.0148 -0.5272 0.9944 925TIP3 OH259348 9.900 8.301 11.176 -0.5201 -0.4963 0.3181 925TIP3 H159349 9.988 8.302 11.213 -0.0218 0.7216 -0.8360 925TIP3 H259350 9.898 8.375 11.116 -1.6889 -1.6574 -1.1578 926TIP3 OH259351 1.904 8.976 10.429 0.1157 -0.6459 -0.1308 926TIP3 H159352 1.898 9.070 10.449 -0.3869 -0.9392 1.1712 926TIP3 H259353 1.872 8.969 10.340 -0.5158 0.3418 -0.0030 927TIP3 OH259354 6.197 3.748 11.206 -0.1561 -0.2975 0.2187 927TIP3 H159355 6.233 3.753 11.117 0.4028 -1.7295 0.3309 927TIP3 H259356 6.266 3.784 11.261 -0.6261 0.8758 0.0574 928TIP3 OH259357 3.447 11.624 9.920 0.5023 0.0779 0.1792 928TIP3 H159358 3.422 11.557 9.856 -1.4387 -0.8111 1.7566 928TIP3 H259359 3.516 11.583 9.971 2.0632 0.7920 -1.2711 929TIP3 OH259360 11.325 2.704 8.802 -0.1754 -0.2212 -0.1040 929TIP3 H159361 11.339 2.643 8.875 -0.1413 -0.6102 -0.4293 929TIP3 H259362 11.259 2.766 8.835 -1.2195 -1.2265 -0.2106 930TIP3 OH259363 0.271 0.609 12.678 -0.1869 0.3742 -0.3889 930TIP3 H159364 0.337 0.621 12.746 0.0163 -0.6204 -0.3933 930TIP3 H259365 0.287 0.681 12.617 0.2714 0.6991 0.1029 931TIP3 OH259366 6.491 0.303 8.445 -0.7527 -0.3157 0.4067 931TIP3 H159367 6.453 0.277 8.361 -1.9216 -0.9889 1.1182 931TIP3 H259368 6.469 0.395 8.454 0.1930 0.0096 -0.4377 932TIP3 OH259369 4.422 0.619 10.005 -0.1193 -0.0792 0.2134 932TIP3 H159370 4.450 0.623 9.913 -0.5289 -0.2698 0.0819 932TIP3 H259371 4.493 0.663 10.053 -0.1007 0.3902 -0.2362 933TIP3 OH259372 1.252 3.813 11.359 0.1254 0.0317 -0.5967 933TIP3 H159373 1.346 3.823 11.341 0.3501 -1.6402 -0.4864 933TIP3 H259374 1.226 3.735 11.310 -0.6683 -0.9149 1.2380 934TIP3 OH259375 4.572 0.727 9.767 0.0515 0.2820 -0.6291 934TIP3 H159376 4.660 0.710 9.735 0.9291 1.3677 1.0698 934TIP3 H259377 4.520 0.740 9.687 1.0182 -1.9826 -1.7164 935TIP3 OH259378 3.279 8.979 0.139 0.0191 0.4305 -0.1992 935TIP3 H159379 3.370 9.009 0.135 0.0725 0.6154 1.5955 935TIP3 H259380 3.242 9.003 0.054 1.2568 1.6876 -0.4211 936TIP3 OH259381 7.736 2.291 11.776 0.9818 -0.0027 0.0763 936TIP3 H159382 7.706 2.348 11.846 -0.1557 0.4399 -0.7441 936TIP3 H259383 7.664 2.229 11.764 -0.5964 2.1929 -3.1682 937TIP3 OH259384 2.409 9.854 9.540 0.0438 0.0020 -0.0165 937TIP3 H159385 2.368 9.935 9.569 -0.6927 -0.3024 -0.1725 937TIP3 H259386 2.345 9.786 9.563 0.2577 -0.4340 -0.6746 938TIP3 OH259387 4.294 10.426 12.370 -0.1795 0.2003 -0.1535 938TIP3 H159388 4.251 10.460 12.291 -1.3288 -0.8749 -0.0087 938TIP3 H259389 4.254 10.340 12.385 0.9856 -0.2009 0.8379 939TIP3 OH259390 6.309 3.351 10.432 -0.2002 -0.5373 0.3087 939TIP3 H159391 6.344 3.432 10.470 0.8096 -0.4499 -0.7309 939TIP3 H259392 6.215 3.367 10.423 0.0931 0.8249 -0.5671 940TIP3 OH259393 8.558 3.185 10.375 -0.6396 0.1070 0.1460 940TIP3 H159394 8.650 3.186 10.348 -1.3415 -2.1862 -2.7878 940TIP3 H259395 8.509 3.213 10.298 -2.4865 0.1465 1.2694 941TIP3 OH259396 7.189 4.612 1.530 -0.4792 0.3427 0.0480 941TIP3 H159397 7.267 4.618 1.586 1.0392 0.6433 -1.9887 941TIP3 H259398 7.178 4.700 1.494 -0.8998 -0.0282 -0.7708 942TIP3 OH259399 6.369 3.878 4.155 0.3757 -0.2446 -0.4205 942TIP3 H159400 6.359 3.907 4.246 0.9230 0.8150 -0.6857 942TIP3 H259401 6.298 3.815 4.142 -1.4924 1.7089 -0.1042 943TIP3 OH259402 1.723 5.239 8.642 -0.0466 0.4051 0.1591 943TIP3 H159403 1.637 5.270 8.668 -0.4896 -0.9006 0.3301 943TIP3 H259404 1.738 5.277 8.555 -2.4123 -2.2302 -1.5438 944TIP3 OH259405 7.557 9.655 10.181 0.3099 -0.3557 -0.2949 944TIP3 H159406 7.640 9.698 10.203 -0.4333 0.7977 0.3564 944TIP3 H259407 7.571 9.563 10.202 1.5427 -0.2461 -0.5446 945TIP3 OH259408 8.108 1.049 1.961 -0.2988 -0.1876 -0.3787 945TIP3 H159409 8.083 1.116 2.025 -1.3641 -1.4488 0.5560 945TIP3 H259410 8.055 0.973 1.983 1.4575 -1.6372 -0.9135 946TIP3 OH259411 5.707 0.151 2.921 -0.5464 0.0198 0.3496 946TIP3 H159412 5.682 0.155 2.829 1.2601 1.8037 -0.1190 946TIP3 H259413 5.802 0.146 2.921 -0.5208 -0.5762 2.1427 947TIP3 OH259414 2.831 1.109 9.523 -0.2781 -0.0422 -0.5242 947TIP3 H159415 2.896 1.149 9.466 2.6311 -0.8314 2.0172 947TIP3 H259416 2.827 1.166 9.600 1.1904 -2.4860 1.5174 948TIP3 OH259417 7.091 11.377 12.131 0.1126 -0.8063 -0.0746 948TIP3 H159418 7.110 11.470 12.148 -1.3364 -0.3786 -0.6115 948TIP3 H259419 7.136 11.358 12.049 0.1514 -0.4728 -0.1334 949TIP3 OH259420 7.161 3.401 9.059 -0.6282 0.3627 -0.0693 949TIP3 H159421 7.117 3.449 8.989 -1.1174 -1.9943 -1.4829 949TIP3 H259422 7.246 3.376 9.021 1.2240 3.0639 1.9026 950TIP3 OH259423 8.089 5.899 1.817 0.1369 -0.7926 0.3407 950TIP3 H159424 8.078 5.910 1.911 1.3522 0.5591 0.3450 950TIP3 H259425 8.179 5.867 1.807 0.6273 0.7296 -0.4325 951TIP3 OH259426 10.445 10.245 9.645 -0.3939 0.1805 -0.2201 951TIP3 H159427 10.434 10.227 9.739 1.2075 0.3271 0.0301 951TIP3 H259428 10.496 10.327 9.642 -0.1719 0.0198 -1.2143 952TIP3 OH259429 5.906 11.030 12.159 -0.4248 -0.0723 -0.0949 952TIP3 H159430 5.836 11.022 12.223 0.2524 -0.5637 0.5997 952TIP3 H259431 5.897 10.951 12.105 -2.0654 1.1618 -1.7379 953TIP3 OH259432 0.139 6.878 9.792 -0.6029 -0.0736 0.0008 953TIP3 H159433 0.091 6.947 9.838 -1.2262 -0.3405 -0.2485 953TIP3 H259434 0.170 6.820 9.862 -0.9790 -0.1172 0.1304 954TIP3 OH259435 5.708 7.452 9.019 0.0968 -0.3849 -0.1693 954TIP3 H159436 5.681 7.457 8.928 0.0959 -0.6409 -0.1836 954TIP3 H259437 5.781 7.390 9.020 0.1343 -0.3398 -0.0062 955TIP3 OH259438 11.296 8.980 10.646 -0.0504 -0.4380 -0.4495 955TIP3 H159439 11.263 8.899 10.607 -0.2445 -1.2161 1.2696 955TIP3 H259440 11.218 9.023 10.681 0.0165 0.6539 -1.5544 956TIP3 OH259441 3.908 6.464 11.904 -0.2404 0.5369 0.0201 956TIP3 H159442 3.883 6.495 11.817 1.9223 1.7972 -0.2204 956TIP3 H259443 4.004 6.461 11.901 -0.1818 -1.5415 1.6674 957TIP3 OH259444 2.302 3.486 0.521 -0.1414 -1.3171 0.7599 957TIP3 H159445 2.293 3.575 0.555 -0.8941 -1.0200 -0.1606 957TIP3 H259446 2.392 3.462 0.542 0.5780 0.2453 -0.3102 958TIP3 OH259447 11.384 0.849 10.840 0.3108 -0.5031 -0.0648 958TIP3 H159448 11.470 0.878 10.809 0.9756 -1.9322 0.3147 958TIP3 H259449 11.347 0.800 10.766 0.6633 -1.4758 0.3738 959TIP3 OH259450 9.567 3.418 4.527 0.0820 0.5770 -0.8911 959TIP3 H159451 9.494 3.463 4.485 -0.9414 -1.2115 -1.1359 959TIP3 H259452 9.529 3.382 4.607 1.0053 0.5987 -0.4331 960TIP3 OH259453 5.461 7.740 9.464 0.3786 -0.0155 -0.1386 960TIP3 H159454 5.440 7.649 9.487 0.0919 0.3697 1.2256 960TIP3 H259455 5.460 7.741 9.368 -1.9710 -0.9071 -0.1859 961TIP3 OH259456 8.111 1.068 11.999 0.2728 -0.0719 0.0008 961TIP3 H159457 8.116 1.110 11.913 -2.6854 -1.1704 -0.8389 961TIP3 H259458 8.073 1.135 12.056 0.8007 0.1669 0.0746 962TIP3 OH259459 9.181 3.840 13.549 0.6111 0.0463 -0.4701 962TIP3 H159460 9.201 3.800 13.465 2.1934 -1.6937 0.6373 962TIP3 H259461 9.244 3.912 13.557 -0.5473 1.1991 -1.3767 963TIP3 OH259462 3.826 1.363 13.247 0.1214 -0.1598 0.5832 963TIP3 H159463 3.841 1.433 13.311 0.5487 -0.6094 0.9852 963TIP3 H259464 3.805 1.287 13.300 0.7379 -0.6057 0.1975 964TIP3 OH259465 2.717 5.816 10.931 0.2162 0.3872 0.8834 964TIP3 H159466 2.646 5.811 10.868 1.4524 -0.2852 -0.5305 964TIP3 H259467 2.745 5.907 10.929 0.5923 0.2618 0.0328 965TIP3 OH259468 0.991 5.966 13.590 0.2872 -0.3002 -0.0143 965TIP3 H159469 0.923 5.901 13.608 -0.2148 -0.1749 -1.3396 965TIP3 H259470 1.072 5.915 13.589 0.2397 -0.4517 1.5678 966TIP3 OH259471 8.734 4.966 1.826 -0.2307 -0.2365 -0.0553 966TIP3 H159472 8.707 4.881 1.791 0.8555 -1.9244 2.8376 966TIP3 H259473 8.823 4.978 1.793 -0.4048 -0.1716 -0.5142 967TIP3 OH259474 9.395 2.760 10.646 0.3692 0.0288 0.3828 967TIP3 H159475 9.390 2.753 10.551 -1.4137 -0.4073 0.4651 967TIP3 H259476 9.319 2.813 10.671 0.9780 0.4007 1.5499 968TIP3 OH259477 2.956 0.265 10.827 1.4590 0.0488 0.0790 968TIP3 H159478 3.002 0.197 10.778 -0.4743 -0.5113 -1.0713 968TIP3 H259479 2.864 0.242 10.819 0.8249 2.1459 0.6813 969TIP3 OH259480 11.453 1.258 0.104 0.3026 0.6291 0.2767 969TIP3 H159481 11.371 1.213 0.123 0.0219 0.9630 -0.1180 969TIP3 H259482 11.520 1.190 0.109 0.0113 0.3677 0.6668 970TIP3 OH259483 7.714 10.306 8.554 0.0651 0.0538 -0.5444 970TIP3 H159484 7.633 10.312 8.606 -0.1016 0.8626 -0.8917 970TIP3 H259485 7.721 10.390 8.510 1.0072 -0.0776 -0.6685 971TIP3 OH259486 3.005 7.499 2.965 0.0450 -0.2730 -0.4771 971TIP3 H159487 2.916 7.464 2.961 -0.0009 -0.0814 -1.8676 971TIP3 H259488 2.995 7.591 2.988 0.2573 -1.3022 4.9542 972TIP3 OH259489 2.735 11.298 9.731 0.5401 -0.2103 0.6930 972TIP3 H159490 2.768 11.387 9.725 0.0343 -0.1013 -1.3508 972TIP3 H259491 2.796 11.246 9.680 0.1163 -0.8073 0.7782 973TIP3 OH259492 2.799 0.991 13.447 -0.0835 0.6056 -0.2093 973TIP3 H159493 2.750 0.925 13.495 0.2042 1.0820 0.7807 973TIP3 H259494 2.887 0.955 13.438 -0.5251 -0.1509 -1.7835 974TIP3 OH259495 5.248 1.942 8.986 0.1941 0.0324 0.2593 974TIP3 H159496 5.246 2.002 8.911 -0.7487 1.0768 1.0716 974TIP3 H259497 5.218 1.858 8.951 -2.2552 1.0008 -0.1658 975TIP3 OH259498 8.652 2.193 12.332 0.3741 -0.1390 0.1896 975TIP3 H159499 8.561 2.164 12.335 0.2777 0.0476 -0.8102 975TIP3 H259500 8.651 2.271 12.277 1.1804 -0.2923 -0.0544 976TIP3 OH259501 3.234 1.383 4.489 -0.1169 0.2389 -0.0705 976TIP3 H159502 3.221 1.353 4.399 0.1264 -1.1579 0.3491 976TIP3 H259503 3.328 1.373 4.505 -0.3460 -0.7185 0.7454 977TIP3 OH259504 4.171 11.310 13.577 0.2954 0.0987 -0.5222 977TIP3 H159505 4.190 11.258 13.655 2.8747 -0.8060 -1.6308 977TIP3 H259506 4.208 11.396 13.596 2.1042 -0.4933 -1.1554 978TIP3 OH259507 1.237 4.863 9.262 1.0611 -0.2781 -0.3124 978TIP3 H159508 1.215 4.807 9.337 0.0847 2.6074 1.7589 978TIP3 H259509 1.301 4.925 9.297 0.5457 1.1992 -1.8622 979TIP3 OH259510 2.306 2.157 11.614 -0.2074 0.3595 0.1088 979TIP3 H159511 2.349 2.237 11.586 0.0417 -0.4345 -2.0067 979TIP3 H259512 2.375 2.091 11.614 -0.8675 -0.3761 -0.8023 980TIP3 OH259513 2.431 3.826 11.209 -0.2656 -0.3512 0.2416 980TIP3 H159514 2.526 3.811 11.216 -0.2935 -1.3107 -0.9827 980TIP3 H259515 2.419 3.917 11.236 0.9864 -0.2547 0.5608 981TIP3 OH259516 8.946 10.583 10.951 0.1541 -0.5788 0.4150 981TIP3 H159517 8.934 10.634 10.871 -0.2856 -1.0210 0.1870 981TIP3 H259518 9.011 10.517 10.927 2.6677 1.3567 1.4367 982TIP3 OH259519 9.851 10.781 11.201 0.0206 -0.0655 0.1874 982TIP3 H159520 9.860 10.768 11.107 1.0263 0.6009 0.1706 982TIP3 H259521 9.795 10.858 11.209 -1.1953 -0.9189 0.1815 983TIP3 OH259522 1.167 0.167 12.862 0.1340 -0.4867 0.3182 983TIP3 H159523 1.075 0.139 12.856 0.1145 -0.4332 0.3599 983TIP3 H259524 1.203 0.114 12.933 -0.7872 1.8845 2.7450 984TIP3 OH259525 5.379 9.075 10.147 -0.2629 -0.2375 0.2518 984TIP3 H159526 5.368 9.103 10.056 -0.4791 -2.7098 -0.5582 984TIP3 H259527 5.470 9.048 10.154 0.7902 3.1082 1.8434 985TIP3 OH259528 3.818 2.506 9.323 -0.1034 0.5246 -0.5128 985TIP3 H159529 3.769 2.589 9.315 -0.2545 0.5693 0.6683 985TIP3 H259530 3.750 2.440 9.332 -0.0088 0.6788 1.9925 986TIP3 OH259531 2.728 8.887 13.166 -0.2350 0.6269 -0.1641 986TIP3 H159532 2.695 8.971 13.199 0.6793 1.1195 -0.4663 986TIP3 H259533 2.706 8.824 13.235 -1.8048 0.9160 -0.3671 987TIP3 OH259534 0.534 2.714 12.629 0.3886 -0.3118 0.1805 987TIP3 H159535 0.470 2.744 12.694 -0.4100 -0.9952 -0.2605 987TIP3 H259536 0.557 2.793 12.581 1.3831 0.3090 1.5937 988TIP3 OH259537 0.256 9.258 0.787 -0.6547 0.0350 0.0485 988TIP3 H159538 0.297 9.185 0.834 -0.4976 1.1069 1.6871 988TIP3 H259539 0.208 9.305 0.855 -0.9333 1.3320 -1.0084 989TIP3 OH259540 10.584 9.954 9.011 0.3137 -0.1010 0.3950 989TIP3 H159541 10.679 9.960 9.006 0.5352 -1.8726 1.4700 989TIP3 H259542 10.568 9.882 9.072 -1.7247 0.1383 0.2163 990TIP3 OH259543 11.341 5.898 8.386 -0.2703 0.2836 -0.0449 990TIP3 H159544 11.410 5.847 8.344 -0.3086 0.3533 -0.1917 990TIP3 H259545 11.281 5.920 8.315 -1.2405 -1.0541 0.3121 991TIP3 OH259546 7.129 2.007 11.764 0.5460 -0.0392 0.1592 991TIP3 H159547 7.124 2.102 11.761 -0.6480 0.1906 3.9402 991TIP3 H259548 7.069 1.977 11.696 0.5449 1.8998 -0.7380 992TIP3 OH259549 2.205 10.833 12.093 -0.0757 0.0313 0.8923 992TIP3 H159550 2.210 10.928 12.097 -0.4425 0.1935 -1.4488 992TIP3 H259551 2.296 10.804 12.087 -0.0343 0.3578 -0.1380 993TIP3 OH259552 0.010 2.006 8.916 -0.5280 -0.3022 -0.5535 993TIP3 H159553 0.038 2.022 8.826 1.9404 -2.1047 -0.2058 993TIP3 H259554 0.053 2.075 8.967 0.4333 -0.9372 -0.4668 994TIP3 OH259555 3.040 3.785 4.267 -0.2521 0.2577 0.1313 994TIP3 H159556 3.114 3.828 4.309 -0.4965 -0.1552 1.0220 994TIP3 H259557 2.984 3.857 4.237 0.9815 0.5938 -1.4892 995TIP3 OH259558 11.384 4.805 8.459 0.1349 0.1483 0.7277 995TIP3 H159559 11.433 4.733 8.420 -0.4714 -0.0187 0.2608 995TIP3 H259560 11.449 4.872 8.478 1.4651 -1.9619 4.8385 996TIP3 OH259561 8.860 11.351 12.197 -0.0618 0.0581 -0.4641 996TIP3 H159562 8.842 11.411 12.270 1.2991 1.5490 -1.3001 996TIP3 H259563 8.828 11.397 12.120 0.0610 -0.7543 -1.0121 997TIP3 OH259564 1.954 0.608 11.057 0.2465 0.2365 0.0702 997TIP3 H159565 2.044 0.638 11.071 0.5793 -0.8884 0.3906 997TIP3 H259566 1.907 0.638 11.135 0.5826 -0.0836 0.4008 998TIP3 OH259567 9.765 3.211 9.719 -0.2571 -0.2695 0.3408 998TIP3 H159568 9.713 3.276 9.673 0.2568 -0.0116 0.1286 998TIP3 H259569 9.814 3.261 9.785 2.4304 0.0468 -1.7370 999TIP3 OH259570 9.379 5.126 13.365 -0.2045 0.0739 0.4704 999TIP3 H159571 9.347 5.179 13.292 -0.6121 0.4686 0.9353 999TIP3 H259572 9.306 5.120 13.425 0.3977 0.4942 1.2659 1000TIP3 OH259573 4.780 0.153 0.736 -0.2353 -1.0083 -0.2157 1000TIP3 H159574 4.812 0.065 0.757 0.3858 -0.9497 -0.8906 1000TIP3 H259575 4.686 0.150 0.757 -0.2305 -1.8523 -0.2936 1001TIP3 OH259576 10.341 10.135 -0.017 -0.1648 0.2776 -0.6676 1001TIP3 H159577 10.248 10.117 -0.001 -0.0931 -0.1402 -0.7256 1001TIP3 H259578 10.387 10.086 0.051 -0.0180 1.0463 -0.1989 1002TIP3 OH259579 5.838 4.694 4.120 -0.3378 -0.4203 -0.1222 1002TIP3 H159580 5.840 4.647 4.204 0.5433 -1.0226 -0.4591 1002TIP3 H259581 5.879 4.778 4.139 -1.2600 -0.0626 0.3220 1003TIP3 OH259582 8.367 3.727 4.415 -0.6318 0.2552 0.2997 1003TIP3 H159583 8.353 3.646 4.464 -0.0555 1.3883 2.4813 1003TIP3 H259584 8.279 3.754 4.388 -0.7563 -1.4541 -1.1557 1004TIP3 OH259585 9.323 2.584 9.632 -0.3987 0.2373 0.2177 1004TIP3 H159586 9.348 2.633 9.710 1.0061 0.2973 -0.2356 1004TIP3 H259587 9.309 2.495 9.662 0.3528 0.2145 0.5030 1005TIP3 OH259588 1.703 0.445 8.852 0.0149 0.6984 0.0293 1005TIP3 H159589 1.693 0.495 8.770 -1.6596 0.0055 -0.2266 1005TIP3 H259590 1.785 0.477 8.889 0.2921 1.7765 -1.4088 1006TIP3 OH259591 6.999 3.779 12.994 -0.1819 0.6460 -0.4548 1006TIP3 H159592 6.997 3.709 13.059 -0.3330 0.5956 -0.5139 1006TIP3 H259593 7.022 3.735 12.912 0.8694 0.8352 -0.2762 1007TIP3 OH259594 7.464 10.548 9.274 0.5530 0.1173 -0.0924 1007TIP3 H159595 7.545 10.501 9.293 2.0745 2.3727 -0.6762 1007TIP3 H259596 7.414 10.487 9.220 2.4926 -0.8063 -0.9464 1008TIP3 OH259597 5.995 4.226 9.896 -0.3289 0.0295 0.2391 1008TIP3 H159598 5.979 4.141 9.855 0.7296 -0.6292 1.1470 1008TIP3 H259599 6.018 4.283 9.824 -1.5498 -0.3041 -0.4498 1009TIP3 OH259600 2.685 4.357 8.571 -0.3804 -0.6136 -0.5964 1009TIP3 H159601 2.629 4.395 8.638 0.3774 0.4161 -0.5211 1009TIP3 H259602 2.651 4.268 8.558 -2.0337 -0.0154 -0.5726 1010TIP3 OH259603 3.094 1.240 2.252 -0.1228 0.1121 -0.6157 1010TIP3 H159604 3.153 1.242 2.327 -1.3611 0.9352 0.3975 1010TIP3 H259605 3.101 1.151 2.218 0.0501 -0.4626 0.8453 1011TIP3 OH259606 8.945 6.042 10.304 -0.0595 -0.1118 0.2783 1011TIP3 H159607 8.856 6.038 10.340 0.0319 -0.7425 0.4590 1011TIP3 H259608 8.947 6.122 10.253 -1.3710 -1.0729 -1.3890 1012TIP3 OH259609 2.903 7.699 12.536 0.3731 0.2671 0.1716 1012TIP3 H159610 2.961 7.647 12.481 3.6087 2.0221 1.5808 1012TIP3 H259611 2.963 7.745 12.596 -2.6224 1.4530 2.5155 1013TIP3 OH259612 1.784 2.677 10.725 0.1991 0.1111 0.1839 1013TIP3 H159613 1.755 2.698 10.636 1.0620 -3.2243 -1.0146 1013TIP3 H259614 1.877 2.655 10.716 -0.0170 -1.6107 1.5984 1014TIP3 OH259615 3.014 3.497 11.790 -0.3205 -0.7079 -0.0433 1014TIP3 H159616 2.971 3.578 11.816 1.4946 -0.4024 2.3456 1014TIP3 H259617 2.964 3.429 11.836 -0.7860 -0.8066 -0.6742 1015TIP3 OH259618 3.572 3.070 10.495 0.3498 -0.4984 -0.3308 1015TIP3 H159619 3.579 3.163 10.472 -1.1463 -0.4897 -0.8639 1015TIP3 H259620 3.484 3.061 10.531 0.7563 -1.5732 0.4411 1016TIP3 OH259621 2.044 6.346 9.791 -0.5244 -0.0594 0.0554 1016TIP3 H159622 2.118 6.287 9.808 -0.1271 0.4702 0.1711 1016TIP3 H259623 2.043 6.405 9.866 0.1337 1.1680 -0.8707 1017TIP3 OH259624 5.282 10.846 12.576 -0.7565 0.4881 -0.7494 1017TIP3 H159625 5.227 10.771 12.599 -1.8504 1.6737 0.6629 1017TIP3 H259626 5.241 10.884 12.499 -1.2726 0.7055 -0.3703 1018TIP3 OH259627 11.206 10.058 10.188 0.5027 0.1203 -0.4395 1018TIP3 H159628 11.239 10.107 10.263 0.7281 -1.0757 0.2654 1018TIP3 H259629 11.110 10.063 10.197 0.5271 -0.4979 0.2691 1019TIP3 OH259630 2.801 1.144 8.906 0.4144 0.6807 -0.5074 1019TIP3 H159631 2.804 1.220 8.964 -0.2192 1.0736 -0.9838 1019TIP3 H259632 2.888 1.104 8.915 0.5039 1.0396 0.2990 1020TIP3 OH259633 4.640 9.944 9.184 -0.5078 0.0095 -0.1901 1020TIP3 H159634 4.662 9.852 9.176 2.4004 0.5250 0.6482 1020TIP3 H259635 4.567 9.946 9.246 -0.4485 -1.6957 -0.0301 1021TIP3 OH259636 6.230 4.547 12.178 0.6943 0.0582 -0.2640 1021TIP3 H159637 6.244 4.523 12.086 0.3758 -0.9949 -0.0521 1021TIP3 H259638 6.224 4.463 12.224 0.3315 0.5663 0.6418 1022TIP3 OH259639 4.546 9.916 8.784 -0.5439 0.3474 -0.4576 1022TIP3 H159640 4.637 9.893 8.768 -0.7136 0.3182 -1.4576 1022TIP3 H259641 4.517 9.958 8.702 -1.0947 1.4014 0.2614 1023TIP3 OH259642 1.919 9.561 11.682 -0.2545 0.2395 0.4968 1023TIP3 H159643 1.976 9.505 11.629 0.1309 1.4229 -0.3832 1023TIP3 H259644 1.924 9.525 11.770 0.5588 -0.6580 0.0937 1024TIP3 OH259645 8.394 2.275 3.556 -0.3583 0.4030 -0.1280 1024TIP3 H159646 8.336 2.298 3.628 0.1356 -0.3768 0.5368 1024TIP3 H259647 8.477 2.317 3.577 -0.0577 -0.2579 0.0380 1025TIP3 OH259648 0.490 2.513 1.924 -0.4814 0.2539 0.0811 1025TIP3 H159649 0.490 2.529 1.830 -0.3938 -2.3134 -0.4392 1025TIP3 H259650 0.467 2.597 1.963 1.1460 1.8386 -2.1159 1026TIP3 OH259651 1.245 2.453 9.657 0.1040 -0.0211 0.4781 1026TIP3 H159652 1.322 2.437 9.602 0.2974 -1.5020 1.1205 1026TIP3 H259653 1.277 2.508 9.728 0.4930 -0.3529 0.5625 1027TIP3 OH259654 4.636 8.543 12.865 -0.3255 0.3165 -0.1900 1027TIP3 H159655 4.603 8.453 12.859 1.1302 -0.5022 2.4789 1027TIP3 H259656 4.559 8.595 12.886 -1.3397 -0.0918 -2.5625 1028TIP3 OH259657 5.302 6.157 9.310 -0.2462 -0.5746 -0.1808 1028TIP3 H159658 5.375 6.185 9.366 -0.1158 -0.6126 -0.3299 1028TIP3 H259659 5.296 6.063 9.323 -0.2968 -0.5653 -0.1360 1029TIP3 OH259660 8.755 11.493 11.957 0.4974 0.6511 -0.1648 1029TIP3 H159661 8.753 11.529 11.868 -1.4462 0.6993 -0.1512 1029TIP3 H259662 8.678 11.436 11.962 -0.0066 1.3892 1.7538 1030TIP3 OH259663 10.449 8.775 12.182 0.0835 0.4021 0.5904 1030TIP3 H159664 10.361 8.754 12.151 0.2053 2.0147 -1.0120 1030TIP3 H259665 10.504 8.774 12.104 0.6886 3.2183 0.8588 1031TIP3 OH259666 9.790 1.944 13.383 0.0898 -0.4070 0.1398 1031TIP3 H159667 9.851 1.927 13.455 0.6982 -0.4608 -0.3745 1031TIP3 H259668 9.708 1.903 13.410 0.0988 0.1681 1.1062 1032TIP3 OH259669 11.454 2.444 0.721 -0.2967 -0.2028 0.4138 1032TIP3 H159670 11.461 2.488 0.806 -0.9723 0.2011 0.2675 1032TIP3 H259671 11.454 2.351 0.743 1.1225 -0.1480 0.7265 1033TIP3 OH259672 0.008 2.945 1.934 0.3903 -0.1690 0.2609 1033TIP3 H159673 -0.023 3.035 1.943 -1.1068 -0.8072 1.8685 1033TIP3 H259674 0.104 2.952 1.940 0.3880 1.3947 -0.7657 1034TIP3 OH259675 4.505 3.588 9.857 0.4391 -0.0684 -0.5342 1034TIP3 H159676 4.583 3.544 9.823 0.5995 -1.2093 1.1624 1034TIP3 H259677 4.533 3.621 9.943 -0.4865 0.9688 -0.6213 1035TIP3 OH259678 1.246 2.056 4.502 0.0627 0.2165 0.2785 1035TIP3 H159679 1.177 2.010 4.551 0.5512 -1.0645 -0.1838 1035TIP3 H259680 1.219 2.147 4.502 -3.0824 -0.5465 -2.1757 1036TIP3 OH259681 2.278 1.049 0.496 0.6814 -0.2650 -0.0488 1036TIP3 H159682 2.373 1.058 0.505 0.3964 1.7649 1.8729 1036TIP3 H259683 2.252 1.124 0.442 0.1449 -0.8420 -0.6183 1037TIP3 OH259684 1.232 7.596 10.472 -0.2560 -0.0588 0.0018 1037TIP3 H159685 1.285 7.652 10.529 -1.4851 0.7454 0.3893 1037TIP3 H259686 1.210 7.651 10.397 0.2275 -0.6870 -0.6091 1038TIP3 OH259687 3.494 3.318 10.033 -0.2330 0.1091 -0.3292 1038TIP3 H159688 3.473 3.348 10.122 -0.1485 -1.5296 0.2686 1038TIP3 H259689 3.590 3.323 10.028 -0.0039 -2.1096 0.5938 1039TIP3 OH259690 5.589 0.999 0.785 -0.4299 -0.7688 -0.3509 1039TIP3 H159691 5.528 0.928 0.807 -0.4931 -0.0701 1.9058 1039TIP3 H259692 5.564 1.025 0.696 -2.7892 -1.1260 0.1606 1040TIP3 OH259693 10.596 0.592 11.967 0.4845 -0.1536 -0.4663 1040TIP3 H159694 10.576 0.499 11.957 0.5807 -0.0953 -1.2826 1040TIP3 H259695 10.686 0.595 11.999 -0.0207 -0.3653 1.0728 1041TIP3 OH259696 2.786 9.099 10.753 0.6144 0.0726 0.0135 1041TIP3 H159697 2.762 9.157 10.825 -0.1821 1.3269 -1.2132 1041TIP3 H259698 2.882 9.100 10.752 0.6909 3.0224 -1.1699 1042TIP3 OH259699 11.230 4.644 10.301 -0.1491 0.3267 -0.3152 1042TIP3 H159700 11.135 4.654 10.291 -0.7793 -2.3287 1.6936 1042TIP3 H259701 11.247 4.555 10.269 1.0606 -0.4314 2.2006 1043TIP3 OH259702 10.085 0.049 2.140 -0.4336 -0.0306 0.4561 1043TIP3 H159703 10.139 0.035 2.062 0.6198 -0.4046 1.2321 1043TIP3 H259704 10.058 0.141 2.133 -0.9159 -0.2337 -0.6730 1044TIP3 OH259705 4.830 1.259 3.831 0.2620 0.1000 -0.2181 1044TIP3 H159706 4.760 1.234 3.771 2.0094 -1.5224 -1.7124 1044TIP3 H259707 4.849 1.179 3.879 0.6488 0.7078 0.6519 1045TIP3 OH259708 6.762 1.028 8.884 0.2045 -0.7927 0.1260 1045TIP3 H159709 6.757 0.947 8.936 -1.0365 -1.0264 -0.3138 1045TIP3 H259710 6.694 1.018 8.817 -0.2993 0.7984 0.3391 1046TIP3 OH259711 7.319 0.876 12.950 -0.3505 0.5363 0.0141 1046TIP3 H159712 7.346 0.796 12.905 0.4344 -0.6814 2.5090 1046TIP3 H259713 7.383 0.942 12.920 -0.4468 0.0336 -1.3564 1047TIP3 OH259714 1.068 6.549 12.900 -0.3349 -0.4834 0.2085 1047TIP3 H159715 0.990 6.578 12.852 0.8426 -0.2238 -1.6745 1047TIP3 H259716 1.133 6.535 12.831 1.4516 -0.1474 1.7710 1048TIP3 OH259717 1.342 2.822 11.591 0.0656 0.0404 0.9197 1048TIP3 H159718 1.275 2.754 11.587 1.0908 -1.2760 3.7060 1048TIP3 H259719 1.294 2.904 11.577 -1.8583 -0.9725 1.2766 1049TIP3 OH259720 6.553 2.466 13.556 -0.8195 0.4690 -0.2175 1049TIP3 H159721 6.504 2.387 13.579 -1.7630 0.4189 -2.2072 1049TIP3 H259722 6.637 2.456 13.601 -0.5116 -2.1670 -1.2079 1050TIP3 OH259723 4.018 2.088 12.790 0.1087 -0.4780 0.7228 1050TIP3 H159724 4.034 2.182 12.793 -1.1064 -0.2558 0.7996 1050TIP3 H259725 4.061 2.059 12.710 -1.0572 0.4842 -0.3079 1051TIP3 OH259726 5.355 11.387 12.317 0.1747 0.4250 -0.0356 1051TIP3 H159727 5.407 11.383 12.236 0.3312 -1.4459 0.1123 1051TIP3 H259728 5.357 11.298 12.351 -0.7166 0.9675 1.5303 1052TIP3 OH259729 2.986 0.846 9.754 -0.3403 -0.5848 -0.0672 1052TIP3 H159730 2.990 0.855 9.659 -1.3369 -0.4555 -0.1126 1052TIP3 H259731 3.076 0.861 9.784 -0.3877 1.5104 -0.8111 1053TIP3 OH259732 11.271 3.263 0.506 -0.6545 -0.1734 0.6955 1053TIP3 H159733 11.265 3.323 0.431 1.9564 -0.8750 -0.1814 1053TIP3 H259734 11.210 3.300 0.571 -0.5088 2.3760 -0.4855 1054TIP3 OH259735 5.996 9.880 10.610 -0.2094 0.1917 -0.1009 1054TIP3 H159736 6.024 9.822 10.680 -0.2716 0.2396 -0.0361 1054TIP3 H259737 5.927 9.832 10.564 -1.6231 0.9727 1.1258 1055TIP3 OH259738 3.451 4.993 9.533 0.4501 -0.7011 0.4876 1055TIP3 H159739 3.470 4.913 9.485 -0.4396 -0.3374 -0.5207 1055TIP3 H259740 3.404 4.964 9.611 1.1633 -1.2354 0.7247 1056TIP3 OH259741 1.627 4.268 9.908 -0.1740 0.3379 0.6200 1056TIP3 H159742 1.713 4.303 9.927 0.4185 -1.1208 0.7498 1056TIP3 H259743 1.636 4.227 9.822 0.3011 -2.8697 2.0522 1057TIP3 OH259744 1.812 11.146 11.295 0.2423 -0.4777 -0.1529 1057TIP3 H159745 1.827 11.084 11.225 2.7070 -1.6278 1.2797 1057TIP3 H259746 1.755 11.099 11.356 -0.5953 -0.0670 -0.6026 1058TIP3 OH259747 8.833 10.245 0.049 0.0140 -0.6882 0.1495 1058TIP3 H159748 8.804 10.230 -0.041 -0.4381 0.2365 0.1263 1058TIP3 H259749 8.803 10.167 0.097 -2.7032 0.2276 0.1440 1059TIP3 OH259750 9.746 10.164 0.389 0.2105 -0.5878 0.0774 1059TIP3 H159751 9.769 10.218 0.313 1.7580 -0.8252 0.3421 1059TIP3 H259752 9.680 10.215 0.435 0.0224 0.0523 -0.8690 1060TIP3 OH259753 10.318 10.713 11.682 0.1246 -0.4193 0.9835 1060TIP3 H159754 10.394 10.717 11.739 0.5684 0.5531 0.3438 1060TIP3 H259755 10.307 10.802 11.649 -1.6204 -0.4076 1.4784 1061TIP3 OH259756 9.078 7.464 3.836 0.3983 0.2263 0.2350 1061TIP3 H159757 9.101 7.532 3.900 -1.4355 0.5695 0.5692 1061TIP3 H259758 9.007 7.502 3.785 -0.0680 -1.1211 -0.1585 1062TIP3 OH259759 0.121 0.033 8.469 0.5925 -0.2043 -0.2541 1062TIP3 H159760 0.209 0.032 8.431 0.7370 -0.8836 0.0972 1062TIP3 H259761 0.103 -0.057 8.493 1.1429 0.4068 2.7982 1063TIP3 OH259762 1.384 1.183 11.469 0.0530 0.3640 0.2026 1063TIP3 H159763 1.310 1.169 11.528 -0.5481 2.4200 0.0293 1063TIP3 H259764 1.411 1.095 11.443 -2.2529 -0.4715 0.3815 1064TIP3 OH259765 9.443 11.191 11.577 0.0528 -0.2562 -0.1175 1064TIP3 H159766 9.373 11.132 11.548 -0.8224 0.7196 -0.0386 1064TIP3 H259767 9.471 11.236 11.498 -1.4921 1.5116 0.2644 1065TIP3 OH259768 7.166 10.617 0.675 -0.0957 0.4473 0.0514 1065TIP3 H159769 7.152 10.675 0.601 -0.7810 0.2449 0.0185 1065TIP3 H259770 7.187 10.532 0.636 3.3114 1.1542 0.0656 1066TIP3 OH259771 10.721 11.162 2.107 -1.3589 0.1023 0.6405 1066TIP3 H159772 10.762 11.245 2.083 0.5268 -0.8307 0.4241 1066TIP3 H259773 10.713 11.166 2.202 -1.4616 0.6152 0.6110 1067TIP3 OH259774 4.067 0.174 12.471 0.0831 -0.4807 0.1021 1067TIP3 H159775 3.993 0.213 12.423 -0.8635 -0.7404 1.3027 1067TIP3 H259776 4.124 0.248 12.492 0.5383 -0.3602 -1.4104 1068TIP3 OH259777 4.173 2.636 12.835 0.1247 -0.2345 0.5113 1068TIP3 H159778 4.234 2.696 12.878 0.2252 0.7204 -0.9081 1068TIP3 H259779 4.224 2.595 12.766 -0.9286 1.0234 -1.0969 1069TIP3 OH259780 1.879 0.987 9.399 0.5625 -0.0405 0.0088 1069TIP3 H159781 1.869 0.900 9.438 -0.6548 0.0249 -0.1143 1069TIP3 H259782 1.954 0.979 9.341 -0.1488 -1.3157 -0.7868 1070TIP3 OH259783 8.679 6.484 12.982 -0.0907 0.0658 0.0717 1070TIP3 H159784 8.598 6.435 12.992 0.1863 -0.1760 1.4728 1070TIP3 H259785 8.740 6.423 12.940 -0.5111 0.1173 -0.6217 1071TIP3 OH259786 2.474 4.243 11.920 -0.6814 0.3157 -0.0847 1071TIP3 H159787 2.469 4.310 11.852 2.2744 -0.4649 -1.2268 1071TIP3 H259788 2.557 4.259 11.965 -1.3754 -0.7212 1.7057 1072TIP3 OH259789 11.508 6.350 11.817 -0.0604 0.0528 0.5680 1072TIP3 H159790 11.443 6.282 11.803 0.2744 -0.3157 0.7788 1072TIP3 H259791 11.552 6.360 11.733 -0.4095 0.3250 0.4178 1073TIP3 OH259792 10.091 1.170 11.933 -0.7998 -0.0618 0.4899 1073TIP3 H159793 10.111 1.237 11.867 -2.5447 -0.5941 -0.6553 1073TIP3 H259794 10.055 1.219 12.007 0.5468 0.4831 0.8215 1074TIP3 OH259795 1.093 4.367 1.448 0.1586 0.0948 -0.8498 1074TIP3 H159796 1.142 4.341 1.370 0.2692 0.6444 -0.9671 1074TIP3 H259797 1.156 4.416 1.500 -0.3559 1.0887 -1.1554 1075TIP3 OH259798 6.005 11.454 9.367 -0.0483 0.1425 0.8674 1075TIP3 H159799 6.094 11.477 9.391 -0.3164 -0.1689 2.2853 1075TIP3 H259800 5.987 11.503 9.287 0.7857 1.5938 1.5313 1076TIP3 OH259801 6.942 3.960 0.910 0.6133 0.4514 -0.0946 1076TIP3 H159802 6.862 3.913 0.887 0.6567 1.0886 -1.7110 1076TIP3 H259803 7.010 3.893 0.908 0.3574 0.1915 -0.3125 1077TIP3 OH259804 3.939 9.256 9.800 0.4922 -0.3792 0.4389 1077TIP3 H159805 3.859 9.206 9.782 0.8665 -1.2080 1.0033 1077TIP3 H259806 3.933 9.332 9.743 -0.7910 -0.3365 0.5969 1078TIP3 OH259807 2.359 1.174 10.012 -0.2434 0.2240 0.3647 1078TIP3 H159808 2.342 1.085 10.044 0.6294 -0.3165 -0.6339 1078TIP3 H259809 2.309 1.230 10.072 -2.0835 -1.0133 0.0758 1079TIP3 OH259810 6.418 1.523 11.206 -0.4420 -0.2802 0.3109 1079TIP3 H159811 6.429 1.525 11.301 -2.7432 0.9311 0.6263 1079TIP3 H259812 6.496 1.567 11.171 1.0361 -1.8098 1.5012 1080TIP3 OH259813 5.617 0.633 8.883 -0.4104 -0.2572 -0.7426 1080TIP3 H159814 5.637 0.643 8.976 1.9088 -0.6424 -1.1457 1080TIP3 H259815 5.530 0.671 8.873 0.1108 1.6651 1.2335 1081TIP3 OH259816 6.702 2.045 1.397 0.1110 0.1138 0.1065 1081TIP3 H159817 6.624 2.065 1.447 -0.3667 -0.5414 -0.3582 1081TIP3 H259818 6.712 2.119 1.336 -0.2927 0.0758 -0.0056 1082TIP3 OH259819 4.745 10.319 10.813 0.9380 0.4143 -0.2322 1082TIP3 H159820 4.731 10.347 10.903 2.4192 -0.8025 0.4217 1082TIP3 H259821 4.822 10.263 10.817 -0.2945 -1.5357 -1.8996 1083TIP3 OH259822 6.935 11.455 0.765 0.0473 -0.3511 -0.2028 1083TIP3 H159823 6.874 11.510 0.815 0.1928 -2.0332 1.9719 1083TIP3 H259824 6.987 11.517 0.714 -0.5007 1.4527 1.3108 1084TIP3 OH259825 0.979 11.406 8.541 0.0533 0.5500 -0.0398 1084TIP3 H159826 0.965 11.347 8.467 -0.2520 -0.8891 1.1247 1084TIP3 H259827 1.060 11.452 8.520 -0.2235 0.4662 -1.4333 1085TIP3 OH259828 10.770 4.731 9.883 0.1587 0.6473 0.0023 1085TIP3 H159829 10.709 4.680 9.830 0.5727 1.6780 -1.5612 1085TIP3 H259830 10.756 4.701 9.973 -1.3621 -0.3961 -0.5479 1086TIP3 OH259831 5.720 3.216 9.374 -0.0486 -0.3861 0.5269 1086TIP3 H159832 5.641 3.170 9.400 -1.1346 -0.3087 -2.3020 1086TIP3 H259833 5.691 3.278 9.307 1.9649 1.7873 1.5097 1087TIP3 OH259834 2.784 2.627 12.716 0.2931 0.1316 0.4085 1087TIP3 H159835 2.878 2.635 12.699 -0.0012 1.7023 -0.6797 1087TIP3 H259836 2.742 2.683 12.651 -1.4013 -0.2829 1.0699 1088TIP3 OH259837 10.800 4.682 10.590 -0.2698 -0.8218 -0.1477 1088TIP3 H159838 10.852 4.628 10.531 0.7588 0.1569 -0.1754 1088TIP3 H259839 10.864 4.738 10.634 -1.3110 0.6462 -0.4130 1089TIP3 OH259840 6.561 4.994 9.334 -0.4597 -0.1179 -0.6366 1089TIP3 H159841 6.536 4.902 9.344 -0.1942 -0.2230 -0.9494 1089TIP3 H259842 6.557 5.010 9.240 -2.5842 0.7761 -0.4548 1090TIP3 OH259843 6.538 3.726 12.583 0.1120 -0.2462 0.1195 1090TIP3 H159844 6.588 3.742 12.663 -0.4907 -0.3805 0.5334 1090TIP3 H259845 6.482 3.651 12.605 -0.5293 0.1273 -0.2024 1091TIP3 OH259846 2.903 7.387 9.285 -0.7821 -0.7804 -0.0315 1091TIP3 H159847 2.932 7.335 9.360 -1.8380 -0.0088 0.9598 1091TIP3 H259848 2.926 7.477 9.308 -1.1748 -0.5292 -0.5957 1092TIP3 OH259849 8.100 9.691 2.161 0.1843 -1.0479 -0.7670 1092TIP3 H159850 8.017 9.739 2.163 0.0968 -1.2113 -0.5158 1092TIP3 H259851 8.138 9.704 2.248 1.3180 0.5837 -1.4511 1093TIP3 OH259852 8.524 11.045 8.296 -0.1373 -0.2662 -0.0550 1093TIP3 H159853 8.576 11.072 8.372 -0.5634 0.2239 0.0670 1093TIP3 H259854 8.433 11.052 8.325 -0.2712 -2.9954 0.3732 1094TIP3 OH259855 0.250 10.338 0.102 0.1840 -0.6626 -0.3981 1094TIP3 H159856 0.330 10.382 0.130 -0.4797 -0.2452 0.9387 1094TIP3 H259857 0.270 10.306 0.014 1.6072 -0.0534 -0.3303 1095TIP3 OH259858 11.220 5.749 11.178 0.6104 0.3167 0.4007 1095TIP3 H159859 11.210 5.799 11.096 0.1922 0.2415 0.4003 1095TIP3 H259860 11.257 5.666 11.151 -0.0711 0.0678 0.2058 1096TIP3 OH259861 10.487 3.323 11.238 -0.1238 0.8346 0.3491 1096TIP3 H159862 10.441 3.243 11.213 -2.4277 2.1725 0.0747 1096TIP3 H259863 10.545 3.296 11.309 0.6903 -1.4455 -1.0826 1097TIP3 OH259864 10.006 4.374 1.841 0.0115 -0.0726 0.0615 1097TIP3 H159865 9.968 4.287 1.834 -0.1482 0.0504 -0.7427 1097TIP3 H259866 10.088 4.362 1.889 0.1317 -0.7126 -0.2975 1098TIP3 OH259867 7.449 7.455 9.902 0.2153 -0.0394 0.3312 1098TIP3 H159868 7.380 7.459 9.968 -1.0240 -0.7709 -0.8752 1098TIP3 H259869 7.464 7.546 9.877 0.5062 0.2190 1.4029 1099TIP3 OH259870 4.378 9.225 11.078 -0.1811 -0.7416 0.4636 1099TIP3 H159871 4.458 9.178 11.100 1.8362 2.0560 -0.3288 1099TIP3 H259872 4.355 9.195 10.990 -0.1926 -1.7343 0.7917 1100TIP3 OH259873 5.674 8.763 10.124 0.6475 0.5289 -0.2988 1100TIP3 H159874 5.649 8.855 10.124 1.7903 0.8620 0.4774 1100TIP3 H259875 5.768 8.763 10.106 0.6787 -0.4838 -0.2287 1101TIP3 OH259876 4.654 4.967 12.152 -0.4645 0.9459 0.2973 1101TIP3 H159877 4.741 4.949 12.117 -0.0033 2.9524 0.2397 1101TIP3 H259878 4.665 4.964 12.247 -1.7244 -4.5413 0.5779 1102TIP3 OH259879 7.480 3.573 11.720 0.0475 0.3876 -0.0139 1102TIP3 H159880 7.388 3.590 11.740 0.4757 2.1202 0.6830 1102TIP3 H259881 7.524 3.576 11.805 0.6000 -1.7609 -0.1705 1103TIP3 OH259882 4.154 9.035 8.701 0.2935 0.3636 -0.2434 1103TIP3 H159883 4.169 9.110 8.759 2.5159 -2.5441 3.4045 1103TIP3 H259884 4.241 9.001 8.683 -0.6708 -2.0510 -0.6902 1104TIP3 OH259885 10.707 10.576 11.973 -0.1671 -0.1534 -0.4167 1104TIP3 H159886 10.669 10.538 11.894 -2.0145 -1.1747 0.8766 1104TIP3 H259887 10.636 10.628 12.011 0.6291 0.2018 0.6507 1105TIP3 OH259888 3.069 2.396 9.791 0.4951 -0.4854 0.3193 1105TIP3 H159889 3.063 2.308 9.829 1.6434 -1.4421 -1.5583 1105TIP3 H259890 3.059 2.455 9.865 -0.8653 -2.1783 1.5670 1106TIP3 OH259891 3.873 2.259 9.710 -0.2848 0.0862 0.2833 1106TIP3 H159892 3.865 2.352 9.686 -1.0221 0.1789 0.8742 1106TIP3 H259893 3.828 2.252 9.794 0.3713 -0.6771 0.5774 1107TIP3 OH259894 1.737 0.284 1.539 -0.1124 -0.5296 -0.4489 1107TIP3 H159895 1.746 0.302 1.446 2.2914 -2.4621 -0.6927 1107TIP3 H259896 1.819 0.313 1.577 -1.2324 0.6612 1.2176 1108TIP3 OH259897 8.844 2.103 2.647 0.5208 0.3712 0.2451 1108TIP3 H159898 8.765 2.060 2.612 -0.6995 1.9966 0.8587 1108TIP3 H259899 8.911 2.034 2.647 -0.0889 -0.3748 -2.9105 1109TIP3 OH259900 4.680 2.551 10.322 0.2764 0.1239 -0.0915 1109TIP3 H159901 4.615 2.497 10.368 -0.4365 1.4904 0.5543 1109TIP3 H259902 4.753 2.559 10.383 0.5243 -0.3731 -0.3195 1110TIP3 OH259903 10.083 6.364 8.120 -0.2007 -0.8679 0.3945 1110TIP3 H159904 10.046 6.410 8.194 1.9658 2.2163 -0.2325 1110TIP3 H259905 10.162 6.413 8.098 0.7878 -3.3077 -2.2054 1111TIP3 OH259906 1.919 3.027 9.577 0.7205 0.4263 -0.5746 1111TIP3 H159907 1.990 3.078 9.537 0.1186 2.0654 0.3609 1111TIP3 H259908 1.853 3.020 9.507 0.8494 0.8570 -0.7434 1112TIP3 OH259909 3.851 0.075 8.860 0.3284 0.2409 0.5009 1112TIP3 H159910 3.861 -0.013 8.897 1.7571 -0.2038 -0.8338 1112TIP3 H259911 3.937 0.116 8.872 1.1130 -0.1846 -2.8442 1113TIP3 OH259912 6.320 1.349 9.592 0.2360 0.1072 -0.1171 1113TIP3 H159913 6.315 1.333 9.687 -0.0433 -3.1758 -0.5574 1113TIP3 H259914 6.242 1.401 9.572 1.2033 2.4232 1.6157 1114TIP3 OH259915 10.494 9.525 11.495 0.0490 0.0346 -0.3946 1114TIP3 H159916 10.453 9.604 11.531 -0.0934 -0.2154 -0.0067 1114TIP3 H259917 10.574 9.514 11.546 0.1767 0.0465 -0.5908 1115TIP3 OH259918 1.022 1.550 8.472 0.2952 0.2299 0.2668 1115TIP3 H159919 1.093 1.593 8.519 0.8620 0.1476 -0.5033 1115TIP3 H259920 0.975 1.622 8.428 0.3386 0.2123 0.1917 1116TIP3 OH259921 2.254 6.775 0.863 -0.1398 -0.2101 0.3388 1116TIP3 H159922 2.286 6.694 0.823 -0.1574 0.1388 -0.4014 1116TIP3 H259923 2.160 6.772 0.849 -0.3296 -0.7413 1.5988 1117TIP3 OH259924 5.113 2.174 2.952 0.1532 -0.0084 -0.5391 1117TIP3 H159925 5.031 2.218 2.973 0.4820 -0.0134 0.8437 1117TIP3 H259926 5.087 2.102 2.895 -1.7453 -3.6401 4.2785 1118TIP3 OH259927 2.763 6.960 9.596 -0.1464 0.7975 -0.4822 1118TIP3 H159928 2.846 6.935 9.635 -1.0793 1.8692 2.4992 1118TIP3 H259929 2.752 7.052 9.619 -2.9737 0.2235 1.0249 1119TIP3 OH259930 10.936 10.106 10.285 0.0083 0.2979 -0.1285 1119TIP3 H159931 10.841 10.090 10.283 0.2668 -1.7330 0.6770 1119TIP3 H259932 10.948 10.175 10.351 -1.0511 2.3568 -1.9806 1120TIP3 OH259933 4.643 6.391 11.787 0.0373 0.5363 0.2332 1120TIP3 H159934 4.675 6.378 11.876 0.6323 1.2868 0.1273 1120TIP3 H259935 4.577 6.322 11.776 0.5978 -0.1254 0.9341 1121TIP3 OH259936 0.043 4.004 12.937 -0.2728 -0.6422 -0.0687 1121TIP3 H159937 0.109 4.044 12.880 1.2463 -2.0642 0.6254 1121TIP3 H259938 0.076 4.017 13.026 -1.1830 -0.9387 0.3259 1122TIP3 OH259939 9.791 5.964 12.913 0.2662 0.3539 -0.1598 1122TIP3 H159940 9.806 5.954 13.007 1.2435 0.7305 -0.2641 1122TIP3 H259941 9.840 6.043 12.889 -0.0773 0.3314 -0.9596 1123TIP3 OH259942 7.321 0.586 9.339 -0.4350 -0.1716 1.1043 1123TIP3 H159943 7.249 0.528 9.316 1.3170 -2.9839 2.2010 1123TIP3 H259944 7.399 0.530 9.336 1.6756 2.5698 0.5404 1124TIP3 OH259945 4.164 2.288 9.103 0.1485 0.0217 0.6543 1124TIP3 H159946 4.122 2.341 9.171 -0.7485 -1.1378 1.0265 1124TIP3 H259947 4.220 2.350 9.056 -1.4539 1.4940 0.5724 1125TIP3 OH259948 0.600 1.388 10.408 -0.0685 -0.2069 0.3351 1125TIP3 H159949 0.558 1.303 10.410 0.8526 -0.7117 -0.5294 1125TIP3 H259950 0.606 1.410 10.315 -1.0482 1.2052 0.5704 1126TIP3 OH259951 9.799 9.691 9.357 -0.1991 -0.3400 -0.4637 1126TIP3 H159952 9.851 9.770 9.374 1.1089 -1.4487 1.0042 1126TIP3 H259953 9.863 9.622 9.340 -1.1497 -1.6383 0.8703 1127TIP3 OH259954 5.291 3.303 9.252 -0.2076 -0.1452 0.3130 1127TIP3 H159955 5.248 3.385 9.277 -0.9724 -0.3620 -0.2367 1127TIP3 H259956 5.224 3.255 9.202 0.2250 -1.1121 0.6380 1128TIP3 OH259957 9.975 0.400 9.794 0.4460 0.1408 -0.4851 1128TIP3 H159958 10.027 0.376 9.718 1.6607 0.6919 0.1484 1128TIP3 H259959 9.916 0.326 9.807 1.3889 -0.7058 -0.9450 1129TIP3 OH259960 5.798 4.824 13.554 -0.7996 0.2761 0.1699 1129TIP3 H159961 5.759 4.766 13.620 -0.4539 0.6505 0.7162 1129TIP3 H259962 5.734 4.826 13.483 -0.9795 -0.4903 0.2953 1130TIP3 OH259963 5.415 1.446 8.693 0.0739 -0.3857 -0.3579 1130TIP3 H159964 5.495 1.495 8.676 0.1755 -0.6900 -0.7773 1130TIP3 H259965 5.345 1.503 8.660 0.2056 -0.5938 -1.0228 1131TIP3 OH259966 11.051 4.211 12.771 0.8569 -0.1131 -0.1978 1131TIP3 H159967 11.012 4.172 12.693 -0.0591 1.1278 -0.3767 1131TIP3 H259968 10.977 4.247 12.820 0.9476 -3.5585 2.9025 1132TIP3 OH259969 3.473 0.630 9.468 -0.3725 -0.7126 0.4454 1132TIP3 H159970 3.379 0.633 9.483 0.0875 0.8812 4.1389 1132TIP3 H259971 3.502 0.721 9.479 1.7058 -1.2960 0.1834 1133TIP3 OH259972 4.085 1.864 10.215 -0.3747 -0.1226 -0.2958 1133TIP3 H159973 3.990 1.855 10.227 -0.4107 -0.0687 -0.5464 1133TIP3 H259974 4.103 1.820 10.132 -0.3877 1.1424 -0.9800 1134TIP3 OH259975 7.213 6.923 1.390 -0.1703 0.6034 -0.4479 1134TIP3 H159976 7.237 6.831 1.388 0.6117 0.6862 1.8998 1134TIP3 H259977 7.188 6.944 1.300 2.6686 -1.0730 -1.7562 1135TIP3 OH259978 3.995 9.766 9.303 -0.4220 -0.1189 0.2686 1135TIP3 H159979 3.902 9.783 9.318 -0.5315 -1.1653 0.8494 1135TIP3 H259980 4.013 9.686 9.352 0.4752 -0.6696 -0.9211 1136TIP3 OH259981 5.556 11.009 1.089 -0.0389 0.0799 0.1891 1136TIP3 H159982 5.466 10.985 1.110 0.4668 -2.4110 -0.1273 1136TIP3 H259983 5.548 11.083 1.029 -1.7859 0.8332 1.2698 1137TIP3 OH259984 8.491 10.892 11.675 -0.2856 -0.4996 0.1158 1137TIP3 H159985 8.412 10.887 11.730 -1.0772 0.3950 -0.9142 1137TIP3 H259986 8.562 10.869 11.735 -0.9931 1.4163 1.8287 1138TIP3 OH259987 10.072 4.057 1.395 0.3610 -0.4443 -0.0583 1138TIP3 H159988 10.146 3.999 1.381 0.5686 -0.3436 0.5474 1138TIP3 H259989 9.995 4.001 1.387 0.5891 -1.0490 1.5343 1139TIP3 OH259990 4.565 1.854 10.204 0.1382 0.0227 -0.4387 1139TIP3 H159991 4.511 1.933 10.193 -1.0256 -0.7129 -0.1444 1139TIP3 H259992 4.538 1.796 10.133 0.3688 -0.4618 -0.1324 1140TIP3 OH259993 6.536 0.681 2.431 0.3485 0.2676 -0.1432 1140TIP3 H159994 6.570 0.705 2.344 1.5701 0.8690 0.4678 1140TIP3 H259995 6.519 0.766 2.473 0.2709 -0.0095 0.3859 1141TIP3 OH259996 9.394 1.009 3.745 -0.0670 0.1620 0.3709 1141TIP3 H159997 9.404 0.915 3.759 -3.1767 -0.5707 -1.3209 1141TIP3 H259998 9.370 1.044 3.831 -0.5742 -0.9119 0.6894 1142TIP3 OH259999 10.078 6.611 0.615 0.2349 0.1082 0.4755 1142TIP3 H160000 10.169 6.581 0.618 -0.0709 -0.9063 -0.0228 1142TIP3 H260001 10.081 6.699 0.653 1.6272 0.5812 -0.6378 1143TIP3 OH260002 6.481 3.556 9.204 -0.3310 -0.0628 0.3086 1143TIP3 H160003 6.465 3.509 9.122 -0.5277 -0.4232 0.5482 1143TIP3 H260004 6.540 3.627 9.180 -0.8566 0.1942 -0.2534 1144TIP3 OH260005 5.526 0.096 8.300 0.0355 -0.3483 0.0044 1144TIP3 H160006 5.507 0.158 8.230 -0.0583 -3.5506 -3.1075 1144TIP3 H260007 5.467 0.023 8.283 2.0481 -2.5183 1.6896 1145TIP3 OH260008 1.278 0.467 0.340 0.0027 0.3472 -0.0455 1145TIP3 H160009 1.292 0.560 0.360 -0.1224 0.1248 1.2030 1145TIP3 H260010 1.276 0.462 0.245 0.5967 1.5378 -0.1338 1146TIP3 OH260011 8.144 3.291 9.277 -0.3247 0.6054 -0.0010 1146TIP3 H160012 8.159 3.337 9.360 0.8178 -0.4873 0.4419 1146TIP3 H260013 8.100 3.355 9.221 -1.1114 1.3715 1.4382 1147TIP3 OH260014 1.469 5.086 10.795 -0.6649 0.9007 0.0718 1147TIP3 H160015 1.454 5.151 10.864 -2.6575 1.6440 -0.9821 1147TIP3 H260016 1.446 5.131 10.714 1.1317 -0.1176 -1.0581 1148TIP3 OH260017 5.767 1.545 12.141 -0.4450 -0.0748 -0.1129 1148TIP3 H160018 5.761 1.517 12.232 -3.0643 1.9306 0.4723 1148TIP3 H260019 5.738 1.469 12.091 0.4000 -0.9877 0.7419 1149TIP3 OH260020 10.575 7.743 3.573 -0.2054 -0.1653 0.4796 1149TIP3 H160021 10.610 7.781 3.653 -0.2290 1.0870 -0.0837 1149TIP3 H260022 10.505 7.803 3.546 0.5814 0.0907 -1.0970 1150TIP3 OH260023 6.136 2.238 10.467 -0.2766 0.0824 0.0566 1150TIP3 H160024 6.215 2.228 10.414 2.2783 0.8513 3.3025 1150TIP3 H260025 6.116 2.150 10.498 -1.5849 -0.3183 -1.8131 1151TIP3 OH260026 2.412 3.419 0.257 0.0170 0.1354 0.1353 1151TIP3 H160027 2.399 3.505 0.217 2.4482 0.3962 -0.2617 1151TIP3 H260028 2.363 3.424 0.339 0.9166 2.3357 0.6253 1152TIP3 OH260029 5.908 0.510 9.227 -0.9647 -0.0564 0.3036 1152TIP3 H160030 5.889 0.424 9.189 0.5649 0.2502 -1.3015 1152TIP3 H260031 5.836 0.565 9.196 -0.7411 -0.2536 -0.6207 1153TIP3 OH260032 3.871 1.384 10.660 0.3394 0.4861 0.0672 1153TIP3 H160033 3.937 1.440 10.619 -0.3156 0.8037 -0.5774 1153TIP3 H260034 3.898 1.379 10.752 2.2362 -0.8338 -0.5083 1154TIP3 OH260035 9.768 4.615 8.895 -0.7256 -0.3625 0.4057 1154TIP3 H160036 9.860 4.636 8.879 -0.1855 -0.2779 3.0909 1154TIP3 H260037 9.723 4.699 8.894 -0.7203 -0.3631 -0.5180 1155TIP3 OH260038 1.193 3.074 2.719 -0.0285 -0.0231 0.2549 1155TIP3 H160039 1.171 3.167 2.713 -1.0162 -0.2787 -0.3596 1155TIP3 H260040 1.251 3.068 2.795 0.0073 1.0820 0.3358 1156TIP3 OH260041 6.419 9.589 8.884 -0.0294 0.1779 -0.1589 1156TIP3 H160042 6.428 9.524 8.814 2.2557 -1.2905 1.3400 1156TIP3 H260043 6.376 9.541 8.955 0.7801 0.5840 0.6257 1157TIP3 OH260044 1.777 8.303 3.377 0.4881 -0.0192 -0.2925 1157TIP3 H160045 1.732 8.361 3.438 -0.0451 -2.2985 1.6491 1157TIP3 H260046 1.726 8.308 3.296 -1.6847 -0.4470 0.9736 1158TIP3 OH260047 8.168 2.326 11.715 -0.3428 -0.5871 0.7140 1158TIP3 H160048 8.234 2.394 11.728 0.5945 -1.2867 -0.2426 1158TIP3 H260049 8.090 2.373 11.685 0.3383 0.0580 -0.0698 1159TIP3 OH260050 10.964 4.171 11.464 -0.1281 -0.2010 -0.0911 1159TIP3 H160051 10.928 4.090 11.426 0.4680 -1.8094 2.5000 1159TIP3 H260052 11.059 4.162 11.454 0.1099 -1.0918 2.3513 1160TIP3 OH260053 6.149 1.484 11.317 -0.0444 0.2177 -0.7158 1160TIP3 H160054 6.202 1.520 11.246 -1.4663 0.7884 -1.5232 1160TIP3 H260055 6.120 1.399 11.286 -1.1085 0.6935 -1.0669 1161TIP3 OH260056 3.001 0.373 13.016 0.4986 -0.1500 0.8305 1161TIP3 H160057 2.981 0.392 13.108 1.8169 3.4840 0.5295 1161TIP3 H260058 2.927 0.410 12.968 0.7648 -0.2189 0.3698 1162TIP3 OH260059 10.628 4.490 10.977 0.0358 0.1270 -0.4609 1162TIP3 H160060 10.666 4.576 10.997 -0.8579 0.9234 -1.9559 1162TIP3 H260061 10.700 4.440 10.939 0.2881 0.6460 -0.6813 1163TIP3 OH260062 2.005 2.778 12.663 0.2281 0.8084 -0.0471 1163TIP3 H160063 2.072 2.775 12.731 -0.2795 -0.0774 0.4339 1163TIP3 H260064 1.940 2.713 12.690 -0.0568 0.5463 -1.2984 1164TIP3 OH260065 10.851 3.310 12.573 -0.0696 0.3788 -0.2490 1164TIP3 H160066 10.836 3.250 12.646 1.3121 -0.3609 -0.5312 1164TIP3 H260067 10.894 3.386 12.613 0.6252 0.0023 -0.2564 1165TIP3 OH260068 0.461 4.496 4.003 0.0563 -0.3009 -0.2067 1165TIP3 H160069 0.526 4.440 4.047 -0.7280 -0.6097 0.6019 1165TIP3 H260070 0.501 4.583 4.004 1.9007 -1.0153 -2.7074 1166TIP3 OH260071 5.370 4.724 9.767 0.5489 -0.3417 0.7053 1166TIP3 H160072 5.368 4.730 9.671 3.6300 -4.0252 0.1598 1166TIP3 H260073 5.449 4.771 9.792 1.1903 -1.5988 1.0949 1167TIP3 OH260074 1.143 6.674 11.478 0.1619 0.4512 0.1413 1167TIP3 H160075 1.192 6.666 11.396 -2.6797 -2.5660 -1.4741 1167TIP3 H260076 1.090 6.753 11.467 -0.4355 -0.1027 -1.1236 1168TIP3 OH260077 11.532 4.061 11.623 -0.4589 -0.2222 -0.1171 1168TIP3 H160078 11.463 4.045 11.687 -1.4477 -0.1875 -1.1343 1168TIP3 H260079 11.523 4.153 11.599 -0.6548 -0.4402 -0.9170 1169TIP3 OH260080 10.048 1.151 11.266 -0.0796 0.1245 -0.1651 1169TIP3 H160081 10.012 1.230 11.307 -0.8107 -0.0750 -0.3921 1169TIP3 H260082 9.970 1.104 11.235 0.3673 -0.5304 -0.3053 1170TIP3 OH260083 7.574 10.520 10.352 -0.4832 0.1684 -0.4718 1170TIP3 H160084 7.579 10.465 10.430 -2.2020 -0.0616 -0.4959 1170TIP3 H260085 7.485 10.555 10.352 0.3403 2.4996 -0.7847 1171TIP3 OH260086 4.745 0.318 8.438 -0.3036 -0.6199 -0.5878 1171TIP3 H160087 4.706 0.259 8.502 0.4382 -1.2742 -0.7262 1171TIP3 H260088 4.679 0.325 8.369 -2.1153 1.9088 1.2293 1172TIP3 OH260089 9.506 11.142 9.612 0.1647 -0.0260 0.1539 1172TIP3 H160090 9.460 11.127 9.694 -0.1705 -0.6959 -0.1538 1172TIP3 H260091 9.436 11.148 9.546 0.4960 -0.8465 -0.2860 1173TIP3 OH260092 2.418 7.174 9.563 0.0691 0.5950 0.1516 1173TIP3 H160093 2.401 7.259 9.523 -1.2123 -0.1819 -1.0520 1173TIP3 H260094 2.510 7.178 9.590 -0.1789 2.6288 0.8640 1174TIP3 OH260095 7.078 9.385 2.131 0.0669 -0.0086 -0.4643 1174TIP3 H160096 7.098 9.456 2.192 1.0018 1.2365 -2.1201 1174TIP3 H260097 7.032 9.319 2.184 -0.5472 1.6777 1.2046 1175TIP3 OH260098 8.732 5.556 11.052 0.8008 -0.1917 -0.1834 1175TIP3 H160099 8.724 5.488 10.985 1.5196 0.4821 -0.9910 1175TIP3 H260100 8.752 5.510 11.133 1.3060 -0.9357 -0.7257 1176TIP3 OH260101 0.256 1.395 10.996 0.1022 0.4349 -0.8539 1176TIP3 H160102 0.174 1.432 10.962 -1.0401 -2.2615 -1.2867 1176TIP3 H260103 0.240 1.383 11.090 -1.4486 -3.2165 -1.4373 1177TIP3 OH260104 6.923 7.827 9.657 -0.2877 -0.2618 0.0242 1177TIP3 H160105 6.927 7.752 9.715 -1.3218 -0.3133 0.0589 1177TIP3 H260106 6.952 7.901 9.710 -0.4888 -0.4358 0.3823 1178TIP3 OH260107 3.693 6.735 3.151 0.2434 -0.2462 0.2875 1178TIP3 H160108 3.622 6.690 3.107 0.9446 -0.2478 -0.8903 1178TIP3 H260109 3.696 6.822 3.110 0.1658 0.1735 1.1521 1179TIP3 OH260110 10.679 11.003 11.915 0.3227 -0.1612 -0.7414 1179TIP3 H160111 10.658 11.087 11.874 0.3698 0.3520 0.2509 1179TIP3 H260112 10.761 11.018 11.962 -1.0042 0.0761 1.6878 1180TIP3 OH260113 1.339 6.273 8.223 0.5581 0.1281 -0.0253 1180TIP3 H160114 1.313 6.200 8.168 -0.8599 0.3174 0.3536 1180TIP3 H260115 1.424 6.247 8.259 0.1085 -1.3071 0.0654 1181TIP3 OH260116 4.484 1.868 11.524 0.0998 0.0477 -0.5072 1181TIP3 H160117 4.474 1.832 11.612 0.5472 0.7574 -0.1540 1181TIP3 H260118 4.398 1.904 11.502 -0.1929 -0.7252 -0.6326 1182TIP3 OH260119 7.767 8.468 11.200 0.0977 0.2136 -0.7874 1182TIP3 H160120 7.691 8.454 11.142 -0.8080 0.8677 0.2057 1182TIP3 H260121 7.787 8.562 11.191 0.6331 0.0971 -0.8468 1183TIP3 OH260122 7.361 9.202 9.739 0.0038 0.2105 0.4310 1183TIP3 H160123 7.343 9.118 9.697 3.1359 -0.8976 1.0414 1183TIP3 H260124 7.364 9.265 9.667 0.2605 -0.6955 -0.3716 1184TIP3 OH260125 6.858 9.220 8.867 -0.3267 -0.2171 0.8233 1184TIP3 H160126 6.878 9.141 8.817 2.1531 0.2469 0.9488 1184TIP3 H260127 6.786 9.261 8.820 1.1264 -0.4060 -1.7158 1185TIP3 OH260128 4.736 4.661 9.934 0.7049 0.2513 0.2679 1185TIP3 H160129 4.698 4.623 9.855 0.4176 0.5594 0.2550 1185TIP3 H260130 4.661 4.686 9.987 0.9012 -0.2995 0.8067 1186TIP3 OH260131 3.308 2.616 8.461 -0.3408 0.4102 0.5769 1186TIP3 H160132 3.227 2.579 8.428 -0.7938 1.9935 -0.2091 1186TIP3 H260133 3.314 2.585 8.552 -2.3321 1.0229 0.9658 1187TIP3 OH260134 2.757 3.014 8.841 -0.5947 0.4940 0.1765 1187TIP3 H160135 2.734 2.922 8.830 -0.9646 0.6641 -0.5346 1187TIP3 H260136 2.805 3.037 8.762 -0.0288 0.7724 0.5929 1188TIP3 OH260137 9.958 0.113 12.721 0.1194 -0.0239 0.1206 1188TIP3 H160138 9.894 0.171 12.679 1.7441 2.1426 0.4464 1188TIP3 H260139 10.033 0.170 12.738 1.6742 -2.1895 0.8327 1189TIP3 OH260140 1.690 3.799 1.170 0.2266 0.1938 0.0546 1189TIP3 H160141 1.685 3.769 1.261 -0.5815 -1.2467 -0.4476 1189TIP3 H260142 1.615 3.859 1.161 -1.6167 -2.0652 -0.4820 1190TIP3 OH260143 0.670 10.307 0.273 -0.0169 -0.0081 -0.3842 1190TIP3 H160144 0.641 10.309 0.365 -1.0406 0.5062 -0.7032 1190TIP3 H260145 0.715 10.223 0.264 1.6209 0.6559 1.0209 1191TIP3 OH260146 5.301 10.349 3.475 -0.4966 0.4217 0.1451 1191TIP3 H160147 5.296 10.298 3.394 1.1880 1.0443 -0.3977 1191TIP3 H260148 5.251 10.299 3.538 -0.2206 -1.0926 -0.7907 1192TIP3 OH260149 0.747 10.243 9.049 0.1129 -0.1369 -0.5090 1192TIP3 H160150 0.681 10.234 8.981 0.1163 -1.6143 -0.3506 1192TIP3 H260151 0.760 10.337 9.058 -3.2504 0.3229 0.6951 1193TIP3 OH260152 3.527 2.029 2.686 0.1196 0.6948 -0.5177 1193TIP3 H160153 3.526 1.974 2.607 4.8342 -0.4491 -0.0956 1193TIP3 H260154 3.496 1.971 2.756 1.3338 -0.2610 -0.7216 1194TIP3 OH260155 6.077 8.631 10.362 -0.0184 -0.3102 -0.2236 1194TIP3 H160156 6.097 8.545 10.326 0.2781 -0.5521 0.4984 1194TIP3 H260157 6.012 8.668 10.302 1.3316 -0.2051 -1.6586 1195TIP3 OH260158 9.234 11.456 11.075 0.2478 -0.2757 -0.0990 1195TIP3 H160159 9.222 11.506 11.155 0.0790 1.4895 -1.1750 1195TIP3 H260160 9.164 11.487 11.016 2.7968 1.6128 -2.3795 1196TIP3 OH260161 1.347 0.702 2.179 0.3127 -0.2462 0.1068 1196TIP3 H160162 1.309 0.674 2.262 -1.7747 1.6041 -0.1219 1196TIP3 H260163 1.326 0.632 2.118 -1.1774 -0.0879 0.4048 1197TIP3 OH260164 9.036 1.076 1.452 0.2650 -0.1039 -0.1661 1197TIP3 H160165 9.125 1.108 1.441 0.3270 -0.5981 -1.2870 1197TIP3 H260166 9.046 0.982 1.469 0.0087 0.0883 1.1341 1198TIP3 OH260167 7.205 0.995 12.374 0.7938 0.8298 0.3309 1198TIP3 H160168 7.165 0.998 12.461 -0.0941 -0.5841 0.0285 1198TIP3 H260169 7.230 0.903 12.363 1.6309 1.1531 -0.5924 1199TIP3 OH260170 8.088 0.498 10.160 -0.6603 0.0371 -0.0332 1199TIP3 H160171 8.138 0.453 10.228 -0.9710 -0.7601 -0.3120 1199TIP3 H260172 8.034 0.561 10.207 0.4841 0.8212 0.2897 1200TIP3 OH260173 5.908 10.772 10.169 0.3692 -0.5141 -0.4315 1200TIP3 H160174 5.959 10.698 10.138 1.5712 0.7186 -1.5704 1200TIP3 H260175 5.967 10.847 10.159 -1.5139 0.9227 -1.5168 1201TIP3 OH260176 6.159 10.184 9.949 0.0269 -0.7975 0.2581 1201TIP3 H160177 6.108 10.105 9.931 -0.5976 0.1255 -2.4753 1201TIP3 H260178 6.102 10.256 9.923 1.8427 0.3817 -0.6452 1202TIP3 OH260179 1.218 1.823 11.499 -0.1531 -0.1162 0.3247 1202TIP3 H160180 1.135 1.831 11.453 -0.9183 -2.8330 1.0388 1202TIP3 H260181 1.285 1.842 11.433 -1.3059 0.2000 -0.7747 1203TIP3 OH260182 4.947 3.415 12.893 0.6085 -0.5976 0.3720 1203TIP3 H160183 4.984 3.482 12.835 2.7045 0.0114 2.2922 1203TIP3 H260184 4.921 3.345 12.834 2.4749 0.0648 -1.3540 1204TIP3 OH260185 6.883 0.374 1.408 -0.2704 -0.3749 0.3272 1204TIP3 H160186 6.951 0.319 1.369 -0.7882 0.1976 -1.4743 1204TIP3 H260187 6.920 0.400 1.493 2.0807 0.5014 -0.8775 1205TIP3 OH260188 1.331 6.704 10.668 -0.8112 -0.2470 0.5821 1205TIP3 H160189 1.298 6.721 10.580 0.4774 -1.7205 -0.2444 1205TIP3 H260190 1.315 6.785 10.716 1.6279 1.9790 -2.0194 1206TIP3 OH260191 10.914 4.540 10.404 0.3197 -0.0494 0.0915 1206TIP3 H160192 10.856 4.555 10.330 0.6092 -0.7023 -0.2792 1206TIP3 H260193 10.886 4.455 10.440 0.5282 0.0079 0.3964 1207TIP3 OH260194 8.376 10.008 0.374 -0.0803 0.4688 0.0416 1207TIP3 H160195 8.321 10.078 0.340 -0.0097 1.2628 1.4765 1207TIP3 H260196 8.465 10.032 0.347 -0.4793 -1.7333 -3.8335 1208TIP3 OH260197 7.931 3.972 2.967 0.3339 0.4156 -0.3902 1208TIP3 H160198 7.837 3.963 2.956 0.3839 1.8224 -2.7218 1208TIP3 H260199 7.965 3.883 2.959 -0.8484 -0.3852 2.3799 1209TIP3 OH260200 0.976 0.331 9.483 -0.3014 0.0742 0.1739 1209TIP3 H160201 1.067 0.304 9.494 -0.3353 0.8114 2.9633 1209TIP3 H260202 0.925 0.254 9.505 -0.4032 -0.3188 -1.3237 1210TIP3 OH260203 3.218 10.700 10.504 -0.7857 -0.9150 -0.0032 1210TIP3 H160204 3.232 10.609 10.478 1.6198 0.0230 -2.6116 1210TIP3 H260205 3.296 10.722 10.556 -0.7860 -0.0789 -0.3374 1211TIP3 OH260206 3.040 4.179 13.476 -0.2553 0.1557 0.0824 1211TIP3 H160207 3.084 4.222 13.550 -0.3776 1.4656 -0.5715 1211TIP3 H260208 3.107 4.125 13.435 0.2546 0.7041 0.1845 1212TIP3 OH260209 8.706 7.315 2.686 -0.4599 0.1279 -0.4181 1212TIP3 H160210 8.788 7.281 2.723 -0.7394 -0.2622 -0.1419 1212TIP3 H260211 8.637 7.270 2.736 -0.8451 -0.0730 -1.1201 1213TIP3 OH260212 6.228 3.617 10.216 0.5606 0.4282 -0.1235 1213TIP3 H160213 6.197 3.663 10.139 1.6518 3.4834 1.0992 1213TIP3 H260214 6.287 3.549 10.182 0.8318 1.5368 -1.9935 1214TIP3 OH260215 2.889 8.733 8.278 0.5936 0.1177 -0.2848 1214TIP3 H160216 2.958 8.779 8.230 -0.0110 0.3755 -0.9315 1214TIP3 H260217 2.844 8.681 8.212 0.9715 -1.0639 0.3619 1215TIP3 OH260218 5.801 4.176 2.261 -0.2312 -0.2732 -0.3269 1215TIP3 H160219 5.825 4.102 2.204 -0.2586 -0.3204 -0.2761 1215TIP3 H260220 5.718 4.151 2.301 -0.7911 0.2351 -1.1308 1216TIP3 OH260221 7.866 0.896 3.775 0.1156 0.1091 -0.8991 1216TIP3 H160222 7.884 0.809 3.739 2.4358 -0.2353 0.8461 1216TIP3 H260223 7.781 0.888 3.817 -0.4364 -0.8236 -2.1194 1217TIP3 OH260224 6.270 9.927 0.041 -0.0725 0.0843 -0.5871 1217TIP3 H160225 6.362 9.949 0.055 0.1650 -1.6784 0.9612 1217TIP3 H260226 6.264 9.911 -0.053 -0.3868 6.5866 -2.1658 1218TIP3 OH260227 4.677 3.913 9.757 0.2407 0.5447 0.4501 1218TIP3 H160228 4.689 4.008 9.767 0.1212 0.6906 -0.5868 1218TIP3 H260229 4.766 3.878 9.756 0.3680 0.8510 -0.7542 1219TIP3 OH260230 5.709 7.405 12.213 0.1473 -0.2670 0.2893 1219TIP3 H160231 5.730 7.377 12.302 -0.7183 -1.0515 0.2521 1219TIP3 H260232 5.630 7.458 12.222 0.5498 0.3763 0.0894 1220TIP3 OH260233 3.952 0.644 12.684 -0.8321 0.5283 -0.8518 1220TIP3 H160234 3.930 0.715 12.624 -0.0683 1.1360 -0.4248 1220TIP3 H260235 3.889 0.575 12.663 -3.7435 2.4617 0.8672 1221TIP3 OH260236 10.758 10.902 10.294 0.1204 -0.7115 -0.3240 1221TIP3 H160237 10.662 10.895 10.300 0.1346 -0.2667 0.8022 1221TIP3 H260238 10.788 10.886 10.384 1.0637 -0.3057 -0.5565 1222TIP3 OH260239 6.669 2.746 11.785 0.1048 0.0637 0.1306 1222TIP3 H160240 6.715 2.683 11.730 -0.6012 -0.3359 -0.0194 1222TIP3 H260241 6.579 2.713 11.789 0.6268 -1.4720 3.7176 1223TIP3 OH260242 5.494 7.316 3.340 0.4835 0.1968 -0.1081 1223TIP3 H160243 5.399 7.319 3.337 0.4824 -0.2370 -0.4949 1223TIP3 H260244 5.517 7.365 3.420 -0.1255 -0.9197 0.7754 1224TIP3 OH260245 0.716 5.575 11.832 -0.6007 -0.2803 0.4479 1224TIP3 H160246 0.755 5.662 11.827 -1.7178 0.2554 0.6587 1224TIP3 H260247 0.767 5.529 11.900 -1.3232 0.9474 1.8825 1225TIP3 OH260248 3.922 4.252 10.105 0.0563 -0.2962 -0.1268 1225TIP3 H160249 3.863 4.215 10.039 -0.7781 -0.5956 0.7729 1225TIP3 H260250 3.867 4.311 10.156 1.1792 1.6821 -1.0568 1226TIP3 OH260251 10.346 11.078 9.714 0.2219 -0.5123 -0.2785 1226TIP3 H160252 10.400 11.036 9.648 -0.3619 -3.4134 0.9191 1226TIP3 H260253 10.261 11.034 9.708 -0.7658 1.1714 0.4873 1227TIP3 OH260254 3.889 1.354 12.168 0.1101 0.2157 -0.1731 1227TIP3 H160255 3.949 1.360 12.242 -1.7227 -0.5006 1.4741 1227TIP3 H260256 3.811 1.402 12.196 -1.4111 -1.7814 -0.7583 1228TIP3 OH260257 9.421 5.493 12.776 0.1272 1.0699 -0.1526 1228TIP3 H160258 9.393 5.579 12.809 -2.4612 0.0947 0.4528 1228TIP3 H260259 9.367 5.431 12.824 1.8214 -0.9238 -0.7051 1229TIP3 OH260260 0.450 4.511 11.045 0.4405 -0.0422 0.5035 1229TIP3 H160261 0.464 4.586 11.103 -1.9818 0.7540 0.1443 1229TIP3 H260262 0.537 4.494 11.008 0.9642 3.1752 -0.1072 1230TIP3 OH260263 10.414 2.021 10.234 -0.0412 -0.0237 0.4434 1230TIP3 H160264 10.342 2.083 10.224 -0.5202 -0.6138 0.2041 1230TIP3 H260265 10.490 2.076 10.253 -0.5372 0.6090 0.6390 1231TIP3 OH260266 1.508 0.498 0.106 -0.0799 -0.0856 0.3484 1231TIP3 H160267 1.600 0.518 0.086 -0.2112 0.1761 0.0072 1231TIP3 H260268 1.507 0.482 0.200 -0.5663 4.8770 1.4230 1232TIP3 OH260269 2.704 6.492 11.330 -0.4474 -0.4541 -0.0683 1232TIP3 H160270 2.658 6.506 11.413 0.9905 2.6231 0.3791 1232TIP3 H260271 2.794 6.474 11.356 -0.0159 0.3958 -0.9121 1233TIP3 OH260272 9.853 1.182 10.898 0.1847 -0.0261 0.0047 1233TIP3 H160273 9.941 1.145 10.893 0.0913 -0.2589 0.0592 1233TIP3 H260274 9.814 1.140 10.974 0.5060 1.1165 0.8262 1234TIP3 OH260275 5.338 3.667 10.394 0.2774 0.1003 -0.0301 1234TIP3 H160276 5.318 3.642 10.484 -2.9149 0.6695 -0.4615 1234TIP3 H260277 5.381 3.753 10.402 -0.7823 0.5618 0.9391 1235TIP3 OH260278 9.462 7.039 12.248 0.0918 -0.3166 0.1314 1235TIP3 H160279 9.517 6.990 12.186 -0.1009 -0.6568 0.2241 1235TIP3 H260280 9.524 7.069 12.315 -0.0309 -2.0351 1.0810 1236TIP3 OH260281 2.776 4.120 9.632 0.1783 0.0968 0.5618 1236TIP3 H160282 2.797 4.086 9.545 -0.6369 1.0180 -0.0113 1236TIP3 H260283 2.682 4.105 9.642 -0.0780 1.5514 0.5596 1237TIP3 OH260284 1.297 4.913 12.730 0.2853 -0.2442 -0.2049 1237TIP3 H160285 1.209 4.948 12.736 0.0283 -1.0179 0.9426 1237TIP3 H260286 1.352 4.987 12.704 -0.4728 0.6003 0.5828 1238TIP3 OH260287 3.796 9.804 12.794 0.0384 -0.2589 -0.1264 1238TIP3 H160288 3.768 9.729 12.741 -0.8924 -0.2751 0.3720 1238TIP3 H260289 3.800 9.877 12.732 0.0682 -0.5290 -0.4421 1239TIP3 OH260290 4.189 6.403 0.401 0.4616 -0.8510 0.3205 1239TIP3 H160291 4.184 6.498 0.415 0.4208 -1.0761 2.0888 1239TIP3 H260292 4.156 6.365 0.482 2.9194 -2.3584 0.7440 1240TIP3 OH260293 4.468 8.534 8.688 0.0424 -0.1439 0.0362 1240TIP3 H160294 4.418 8.528 8.769 0.7960 -0.1965 0.5059 1240TIP3 H260295 4.508 8.621 8.690 -0.8070 0.2971 -0.8163 1241TIP3 OH260296 7.957 4.129 12.756 0.5302 0.2267 0.6895 1241TIP3 H160297 7.974 4.123 12.850 0.6503 -1.5936 0.5866 1241TIP3 H260298 8.024 4.073 12.716 0.4546 0.9403 -0.4897 1242TIP3 OH260299 7.129 8.930 9.908 0.3138 -0.6081 0.6548 1242TIP3 H160300 7.049 8.890 9.873 1.0006 -1.3607 -0.0949 1242TIP3 H260301 7.099 9.012 9.948 -0.8241 -0.8502 0.3456 1243TIP3 OH260302 9.298 0.881 8.603 -0.3451 0.2779 -0.2710 1243TIP3 H160303 9.341 0.956 8.561 -1.3558 0.8512 -0.3120 1243TIP3 H260304 9.221 0.919 8.646 -0.0426 -0.5044 1.0116 1244TIP3 OH260305 0.031 4.200 3.415 0.1754 0.1505 0.0226 1244TIP3 H160306 -0.039 4.222 3.353 0.2570 0.9774 0.2086 1244TIP3 H260307 0.112 4.220 3.368 0.2277 1.2284 0.5441 1245TIP3 OH260308 6.465 4.709 11.021 0.6031 1.2239 0.2584 1245TIP3 H160309 6.435 4.768 11.090 -2.7808 0.8358 -0.6949 1245TIP3 H260310 6.447 4.621 11.055 -0.5732 1.0157 -0.8364 1246TIP3 OH260311 0.974 2.210 3.243 0.7293 0.0723 0.4861 1246TIP3 H160312 0.968 2.204 3.148 0.8098 0.0478 0.4826 1246TIP3 H260313 1.062 2.245 3.260 1.8994 -2.6868 0.6551 1247TIP3 OH260314 2.187 11.430 11.876 0.2656 -0.1990 0.1398 1247TIP3 H160315 2.246 11.360 11.851 0.4620 -0.0479 0.1818 1247TIP3 H260316 2.163 11.472 11.794 -0.2473 -0.6307 0.0666 1248TIP3 OH260317 0.936 10.895 0.244 -0.2498 0.2018 -0.6170 1248TIP3 H160318 0.946 10.867 0.336 -1.0568 -1.2553 -0.9418 1248TIP3 H260319 0.844 10.921 0.237 0.2224 2.0086 -0.6079 1249TIP3 OH260320 10.663 1.047 13.618 -0.4622 -0.4056 0.4333 1249TIP3 H160321 10.593 1.005 13.667 -2.5356 1.0394 -1.1173 1249TIP3 H260322 10.649 1.019 13.527 -0.6943 1.9871 -0.3254 1250TIP3 OH260323 3.343 2.218 10.048 -0.2300 0.2634 -0.3272 1250TIP3 H160324 3.304 2.298 10.084 0.7359 1.3034 -1.4984 1250TIP3 H260325 3.422 2.204 10.099 0.6159 1.1743 -1.3521 1251TIP3 OH260326 8.100 0.207 1.127 0.3362 0.0731 0.1433 1251TIP3 H160327 8.171 0.170 1.180 1.4474 0.0644 -1.2791 1251TIP3 H260328 8.134 0.292 1.099 0.5255 -0.6448 -1.9466 1252TIP3 OH260329 11.598 5.508 11.642 -0.7147 0.2723 -0.7068 1252TIP3 H160330 11.531 5.496 11.575 0.1092 0.2958 -1.5485 1252TIP3 H260331 11.630 5.419 11.660 0.0507 0.4095 -1.3768 1253TIP3 OH260332 6.019 4.621 9.568 0.2540 0.7498 0.3545 1253TIP3 H160333 6.046 4.559 9.636 0.5659 0.0764 -0.3789 1253TIP3 H260334 6.099 4.668 9.546 0.2144 0.7583 0.2312 1254TIP3 OH260335 5.335 3.274 8.663 0.1364 -0.3204 -0.4704 1254TIP3 H160336 5.347 3.197 8.607 -0.0390 -1.2137 0.6641 1254TIP3 H260337 5.421 3.316 8.664 0.3187 -0.6773 -0.8504 1255TIP3 OH260338 11.622 9.174 1.256 0.2057 -0.0717 -0.0564 1255TIP3 H160339 11.602 9.083 1.274 0.0464 0.0785 0.5549 1255TIP3 H260340 11.537 9.218 1.252 0.3127 0.2393 0.7595 1256TIP3 OH260341 5.316 0.083 10.581 0.2875 -0.0050 -0.1310 1256TIP3 H160342 5.373 0.133 10.523 -0.2538 0.2301 -0.4726 1256TIP3 H260343 5.362 0.001 10.595 0.7141 0.1837 -0.3932 1257TIP3 OH260344 10.633 9.709 10.374 -0.7411 0.2212 -0.0201 1257TIP3 H160345 10.696 9.778 10.394 -0.1003 -0.6255 0.9765 1257TIP3 H260346 10.686 9.632 10.355 -1.4365 -0.8383 2.0572 1258TIP3 OH260347 3.380 5.123 11.524 -0.3797 -0.3246 0.5969 1258TIP3 H160348 3.467 5.094 11.497 -0.9965 -0.8076 -1.0279 1258TIP3 H260349 3.320 5.062 11.481 -1.6196 1.6306 -0.6052 1259TIP3 OH260350 4.513 10.833 8.057 -0.1726 0.4184 0.4377 1259TIP3 H160351 4.441 10.887 8.023 0.2993 2.0380 1.8602 1259TIP3 H260352 4.470 10.763 8.107 -0.7780 0.3133 -0.2283 1260TIP3 OH260353 6.179 0.647 8.560 -0.6459 -0.6281 0.5338 1260TIP3 H160354 6.260 0.606 8.591 1.4351 1.3427 -1.7863 1260TIP3 H260355 6.153 0.594 8.485 0.7348 0.7784 -1.0323 1261TIP3 OH260356 1.709 7.674 11.709 0.1146 0.2920 -0.2296 1261TIP3 H160357 1.627 7.705 11.672 -0.0864 0.3093 0.2271 1261TIP3 H260358 1.698 7.579 11.714 -0.2031 0.3696 0.6064 1262TIP3 OH260359 0.220 2.151 12.618 -0.3239 -0.1493 -0.6469 1262TIP3 H160360 0.203 2.067 12.660 0.2196 0.4346 0.8292 1262TIP3 H260361 0.182 2.216 12.678 -1.6949 0.6473 -2.2649 1263TIP3 OH260362 4.491 9.146 9.368 -0.2645 -0.0490 0.2659 1263TIP3 H160363 4.539 9.219 9.329 0.7311 -1.4950 -1.2945 1263TIP3 H260364 4.559 9.088 9.402 -0.9581 1.6876 5.7023 1264TIP3 OH260365 4.017 8.705 13.619 -0.0628 0.2112 -0.2004 1264TIP3 H160366 4.071 8.688 13.695 1.7130 0.0390 -1.4356 1264TIP3 H260367 3.990 8.619 13.588 0.6543 0.1753 -0.7417 1265TIP3 OH260368 1.985 6.767 1.112 -0.2137 0.3688 0.7480 1265TIP3 H160369 1.982 6.777 1.017 -1.1973 1.1415 0.8356 1265TIP3 H260370 2.052 6.700 1.128 0.7839 1.0575 -0.4088 1266TIP3 OH260371 4.857 11.074 9.983 0.4503 -0.0542 -0.5400 1266TIP3 H160372 4.895 11.020 9.914 1.5325 -0.4714 0.3541 1266TIP3 H260373 4.933 11.118 10.022 -0.1978 0.5042 0.0986 1267TIP3 OH260374 4.307 3.248 0.603 -0.4988 -0.1206 -0.5301 1267TIP3 H160375 4.351 3.167 0.575 -0.6092 0.0403 -1.1887 1267TIP3 H260376 4.224 3.246 0.557 -0.1228 0.8169 -1.2716 1268TIP3 OH260377 5.912 6.876 0.474 0.5795 -0.4553 0.3023 1268TIP3 H160378 5.836 6.851 0.527 -1.6524 -1.3380 -2.9379 1268TIP3 H260379 5.983 6.889 0.536 -1.8498 -1.0508 3.4247 1269TIP3 OH260380 10.902 0.343 11.422 -0.0913 -0.2341 -0.4545 1269TIP3 H160381 10.811 0.326 11.443 0.0780 -1.8582 -0.9130 1269TIP3 H260382 10.951 0.279 11.473 0.9299 1.5331 0.9052 1270TIP3 OH260383 3.628 2.914 9.049 -0.0990 -0.1466 0.4332 1270TIP3 H160384 3.614 2.890 9.141 -1.9489 1.9912 0.7871 1270TIP3 H260385 3.707 2.967 9.050 -0.3307 0.1920 0.8507 1271TIP3 OH260386 1.654 9.494 11.758 -1.2010 0.8012 0.1521 1271TIP3 H160387 1.594 9.468 11.688 -0.3912 0.7496 -0.5499 1271TIP3 H260388 1.734 9.518 11.712 -1.4162 3.1271 0.8713 1272TIP3 OH260389 6.214 9.657 9.707 0.0248 -0.2953 0.2375 1272TIP3 H160390 6.278 9.603 9.753 -0.7220 0.9032 2.9137 1272TIP3 H260391 6.134 9.648 9.759 -1.0251 0.8350 -1.1177 1273TIP3 OH260392 10.289 5.004 11.332 0.3114 0.5201 -0.8133 1273TIP3 H160393 10.379 5.015 11.365 -0.6170 2.7042 1.3332 1273TIP3 H260394 10.293 5.034 11.242 1.8137 0.0355 -0.9507 1274TIP3 OH260395 6.176 5.835 10.338 0.3352 -0.5881 0.1339 1274TIP3 H160396 6.160 5.921 10.378 1.6911 -0.4990 0.5567 1274TIP3 H260397 6.151 5.846 10.247 1.2348 0.5228 -0.0105 1275TIP3 OH260398 0.466 4.666 1.150 0.7482 0.0019 0.3001 1275TIP3 H160399 0.527 4.738 1.133 -0.9879 1.1762 -1.4417 1275TIP3 H260400 0.512 4.588 1.120 1.4451 0.8357 -0.8771 1276TIP3 OH260401 2.605 0.724 12.248 -0.4861 -0.0969 -0.3952 1276TIP3 H160402 2.563 0.639 12.265 -1.6632 0.6716 0.7884 1276TIP3 H260403 2.532 0.785 12.239 0.3483 0.8240 -1.0989 1277TIP3 OH260404 5.449 2.239 13.064 0.2837 -0.3725 -0.0778 1277TIP3 H160405 5.476 2.317 13.016 1.2926 -0.9890 -0.5369 1277TIP3 H260406 5.355 2.250 13.076 0.2316 0.4170 -1.0587 1278TIP3 OH260407 8.330 9.806 2.561 0.2600 0.1975 0.4546 1278TIP3 H160408 8.368 9.745 2.625 1.3626 -1.2186 -1.4438 1278TIP3 H260409 8.378 9.888 2.574 1.5591 -0.5286 0.4533 1279TIP3 OH260410 7.181 5.231 1.869 -0.6964 0.0246 -0.4575 1279TIP3 H160411 7.275 5.247 1.864 -0.6489 -0.2878 -0.5617 1279TIP3 H260412 7.142 5.309 1.829 -0.4515 -0.2525 -1.2610 1280TIP3 OH260413 1.226 11.578 13.041 -0.2954 -0.7395 -0.5333 1280TIP3 H160414 1.131 11.563 13.042 -0.3842 -0.3086 0.8291 1280TIP3 H260415 1.254 11.552 13.129 0.5106 1.1003 -0.2146 1281TIP3 OH260416 6.041 3.978 11.729 -0.0326 0.2958 0.2721 1281TIP3 H160417 6.018 4.038 11.658 -0.9076 0.5233 0.7333 1281TIP3 H260418 6.101 3.915 11.689 -2.1745 -0.8842 -1.2375 1282TIP3 OH260419 7.017 6.795 8.720 -0.1223 0.4496 0.4592 1282TIP3 H160420 7.003 6.704 8.693 -1.2713 1.3461 -2.3694 1282TIP3 H260421 6.932 6.824 8.753 0.0504 0.6851 0.7033 1283TIP3 OH260422 5.923 7.984 12.572 -0.5371 -0.8511 -0.2830 1283TIP3 H160423 5.966 8.039 12.506 -1.3059 0.1609 0.0295 1283TIP3 H260424 5.829 7.994 12.554 -0.7186 -1.2868 0.4013 1284TIP3 OH260425 3.214 3.478 8.468 0.6273 -0.5599 -0.1045 1284TIP3 H160426 3.252 3.395 8.439 0.5314 -0.1642 -1.4430 1284TIP3 H260427 3.256 3.544 8.413 -1.1457 -0.0017 -0.8680 1285TIP3 OH260428 2.694 10.816 10.593 -0.4324 -0.5723 0.2495 1285TIP3 H160429 2.625 10.879 10.613 -0.1430 -0.5379 1.1686 1285TIP3 H260430 2.774 10.869 10.589 -0.6017 -0.3988 -2.1135 1286TIP3 OH260431 9.533 3.246 0.458 -0.1373 -0.2394 0.0559 1286TIP3 H160432 9.583 3.183 0.406 1.1634 -0.4007 1.4211 1286TIP3 H260433 9.545 3.330 0.411 -3.0149 -1.0944 -2.5474 1287TIP3 OH260434 7.779 10.044 10.429 0.5645 -0.4049 -0.3916 1287TIP3 H160435 7.782 10.051 10.334 -2.0848 -1.1403 -0.6208 1287TIP3 H260436 7.866 10.012 10.454 1.1897 -0.5641 -2.5940 1288TIP3 OH260437 3.807 5.992 8.598 -0.1086 -0.0712 0.2827 1288TIP3 H160438 3.775 5.903 8.606 -0.0149 -0.3193 -1.5276 1288TIP3 H260439 3.891 5.984 8.553 0.7462 0.8300 1.6435 1289TIP3 OH260440 8.373 10.685 1.109 -0.2810 -0.0384 0.5291 1289TIP3 H160441 8.397 10.658 1.020 -0.5570 0.2205 0.3767 1289TIP3 H260442 8.439 10.644 1.165 0.5860 0.7601 0.1052 1290TIP3 OH260443 8.530 2.265 11.268 -0.2569 -0.0346 0.6566 1290TIP3 H160444 8.519 2.293 11.358 2.4498 -1.1306 1.4384 1290TIP3 H260445 8.611 2.213 11.268 0.7293 1.1982 -2.6751 1291TIP3 OH260446 10.110 4.822 1.791 0.0429 -0.0591 0.2414 1291TIP3 H160447 10.060 4.747 1.760 -0.5169 -1.0945 3.2715 1291TIP3 H260448 10.171 4.785 1.854 1.3318 1.7985 0.1612 1292TIP3 OH260449 5.943 9.945 10.154 0.1608 0.5123 0.3384 1292TIP3 H160450 6.038 9.938 10.160 0.1779 1.6550 2.1846 1292TIP3 H260451 5.911 9.855 10.166 0.9715 0.1975 0.1757 1293TIP3 OH260452 5.165 1.573 10.634 -0.3070 -0.5517 -0.0450 1293TIP3 H160453 5.112 1.578 10.555 -0.4075 1.9582 0.1091 1293TIP3 H260454 5.135 1.646 10.688 0.0344 -1.9510 2.1716 1294TIP3 OH260455 1.646 9.685 11.219 -0.3876 0.0192 -0.0979 1294TIP3 H160456 1.636 9.712 11.128 -1.7871 -0.0139 0.0290 1294TIP3 H260457 1.593 9.606 11.226 0.6757 -0.6667 0.4655 1295TIP3 OH260458 2.909 4.091 10.504 -0.1745 -0.0329 0.2001 1295TIP3 H160459 2.920 4.045 10.420 0.3510 -0.4811 0.5114 1295TIP3 H260460 2.930 4.182 10.484 -1.0536 0.0607 -0.3834 1296TIP3 OH260461 6.444 8.098 9.392 -0.1554 0.3583 0.2880 1296TIP3 H160462 6.476 8.182 9.358 0.4539 0.0507 0.0905 1296TIP3 H260463 6.456 8.037 9.319 0.6414 -0.1891 0.8588 1297TIP3 OH260464 1.722 1.139 8.943 0.6186 0.3202 0.2148 1297TIP3 H160465 1.626 1.139 8.943 0.5738 -0.1237 -1.4805 1297TIP3 H260466 1.745 1.161 8.853 2.1298 1.0339 0.7573 1298TIP3 OH260467 2.173 1.886 10.764 -0.0248 -0.4083 0.2593 1298TIP3 H160468 2.211 1.808 10.804 0.3322 -0.1682 0.3930 1298TIP3 H260469 2.152 1.943 10.838 2.1336 0.7358 0.0743 1299TIP3 OH260470 0.838 1.982 1.185 -0.5645 -0.4834 0.1569 1299TIP3 H160471 0.876 2.000 1.098 0.1241 -1.9823 0.1074 1299TIP3 H260472 0.768 1.919 1.167 -1.1635 0.0532 0.5847 1300TIP3 OH260473 0.749 5.213 13.397 0.3999 -0.0213 -0.0807 1300TIP3 H160474 0.762 5.246 13.486 -0.2860 -1.3871 0.5560 1300TIP3 H260475 0.663 5.247 13.371 1.1774 1.5223 -0.7984 1301TIP3 OH260476 7.454 10.974 2.126 -0.2119 -0.0468 0.2088 1301TIP3 H160477 7.542 10.965 2.162 -0.6024 0.2461 1.2593 1301TIP3 H260478 7.457 10.926 2.043 0.4078 -1.6175 1.1065 1302TIP3 OH260479 8.777 2.519 0.491 -0.5082 -0.0933 -0.2805 1302TIP3 H160480 8.837 2.448 0.514 -0.3220 0.4655 1.1105 1302TIP3 H260481 8.821 2.599 0.521 -0.9910 0.5481 -1.2298 1303TIP3 OH260482 4.164 2.814 9.745 0.1022 -0.4731 -0.7076 1303TIP3 H160483 4.163 2.910 9.740 -0.8733 -0.2281 2.2178 1303TIP3 H260484 4.072 2.789 9.751 0.3758 -1.1722 2.4225 1304TIP3 OH260485 2.332 5.780 10.164 0.0784 -0.1392 -0.3827 1304TIP3 H160486 2.255 5.779 10.221 0.0777 -2.3109 -0.3161 1304TIP3 H260487 2.305 5.829 10.087 -1.0402 0.0006 0.0845 1305TIP3 OH260488 2.676 0.596 11.189 -0.2389 0.2081 -0.2602 1305TIP3 H160489 2.706 0.576 11.100 0.0018 0.9478 -0.3528 1305TIP3 H260490 2.618 0.672 11.177 0.8072 1.1255 0.3618 1306TIP3 OH260491 5.962 7.615 11.990 -0.5475 -0.1839 0.1087 1306TIP3 H160492 5.905 7.599 11.915 0.2867 -1.0767 -0.3579 1306TIP3 H260493 6.039 7.657 11.952 -0.8375 0.9279 0.7181 1307TIP3 OH260494 3.406 7.644 11.850 -0.0318 -0.1435 -0.0296 1307TIP3 H160495 3.412 7.677 11.760 -0.3009 -2.0988 -0.8193 1307TIP3 H260496 3.313 7.634 11.866 0.0311 -0.1692 0.3377 1308TIP3 OH260497 2.353 0.920 0.226 -0.4266 -0.4133 -0.0329 1308TIP3 H160498 2.312 0.917 0.140 0.4482 -2.6121 -0.4383 1308TIP3 H260499 2.415 0.993 0.221 -1.3177 0.3261 -0.7747 1309TIP3 OH260500 0.133 2.992 8.430 -0.6507 0.3932 0.3983 1309TIP3 H160501 0.067 3.007 8.363 0.6049 -1.0479 -1.2442 1309TIP3 H260502 0.144 2.897 8.433 -0.8499 0.3881 2.8650 1310TIP3 OH260503 8.279 1.749 10.329 -0.0402 0.5217 -0.2061 1310TIP3 H160504 8.264 1.658 10.303 -0.9326 1.1548 -2.0349 1310TIP3 H260505 8.298 1.744 10.423 -0.7259 -1.4733 -0.1310 1311TIP3 OH260506 9.535 2.219 9.290 -0.0815 0.5609 0.1379 1311TIP3 H160507 9.441 2.223 9.271 -0.1595 -2.6254 -0.7709 1311TIP3 H260508 9.576 2.198 9.206 1.0111 -1.5054 1.1117 1312TIP3 OH260509 8.529 1.379 12.888 -0.3054 -0.1143 -0.3777 1312TIP3 H160510 8.602 1.441 12.886 0.7706 -1.3378 -0.3614 1312TIP3 H260511 8.512 1.359 12.796 -0.5000 0.0441 -0.3749 1313TIP3 OH260512 4.847 8.683 1.504 0.1413 0.4029 0.2399 1313TIP3 H160513 4.930 8.676 1.550 0.4781 -0.7787 -0.5038 1313TIP3 H260514 4.781 8.687 1.573 0.7543 0.4518 0.8293 1314TIP3 OH260515 4.360 10.262 1.205 -0.3892 -0.2823 0.3612 1314TIP3 H160516 4.364 10.286 1.298 -1.5938 -1.4905 0.7601 1314TIP3 H260517 4.300 10.325 1.167 1.4591 1.3488 -0.0349 1315TIP3 OH260518 9.282 2.098 12.916 -0.2231 -0.5519 0.6434 1315TIP3 H160519 9.327 2.093 13.000 1.0812 -0.7218 -0.0454 1315TIP3 H260520 9.247 2.010 12.903 -2.9739 0.1570 2.3074 1316TIP3 OH260521 1.393 6.681 12.536 -0.1936 -1.0880 -0.3172 1316TIP3 H160522 1.364 6.613 12.475 -3.1115 -0.1445 -0.1305 1316TIP3 H260523 1.363 6.650 12.622 1.1774 -0.9530 0.2368 1317TIP3 OH260524 6.751 0.299 9.728 0.2079 0.2956 0.2929 1317TIP3 H160525 6.708 0.367 9.677 0.1755 0.9375 1.1551 1317TIP3 H260526 6.693 0.283 9.802 0.3074 -0.5401 0.2008 1318TIP3 OH260527 8.012 9.338 9.536 0.0469 -0.6891 -0.0703 1318TIP3 H160528 8.097 9.376 9.510 1.8023 -1.7951 3.3727 1318TIP3 H260529 7.963 9.412 9.571 1.3674 -0.5868 1.7578 1319TIP3 OH260530 1.703 5.814 10.032 -0.1490 -0.5193 -0.2293 1319TIP3 H160531 1.649 5.847 10.104 -2.0443 -1.8959 -0.9193 1319TIP3 H260532 1.651 5.742 9.996 0.8848 -0.0704 -2.7733 1320TIP3 OH260533 8.162 2.648 9.669 0.2326 0.2564 0.1503 1320TIP3 H160534 8.125 2.681 9.588 0.2926 1.7875 0.7111 1320TIP3 H260535 8.087 2.619 9.720 -0.0670 1.5951 0.5196 1321TIP3 OH260536 6.805 9.440 11.627 0.6761 0.7700 -0.4379 1321TIP3 H160537 6.797 9.351 11.592 -1.9880 0.0957 1.5836 1321TIP3 H260538 6.799 9.496 11.550 0.6758 -0.7379 -1.5944 1322TIP3 OH260539 4.873 5.487 1.459 0.1860 -0.2223 0.4667 1322TIP3 H160540 4.939 5.552 1.484 1.7169 -2.2643 2.1457 1322TIP3 H260541 4.813 5.484 1.533 -1.5866 1.1853 -0.8007 1323TIP3 OH260542 9.529 9.633 0.072 -0.3002 -0.1881 -0.0917 1323TIP3 H160543 9.580 9.702 0.030 -0.0493 -0.9207 -1.0241 1323TIP3 H260544 9.441 9.642 0.034 -0.4032 -0.0542 0.1772 1324TIP3 OH260545 3.023 1.929 3.212 -0.0251 0.1903 0.0700 1324TIP3 H160546 3.060 1.949 3.126 -0.7299 1.5570 0.0454 1324TIP3 H260547 3.079 1.860 3.247 0.1597 -0.5508 -1.5641 1325TIP3 OH260548 10.567 9.618 11.979 -0.9919 -0.2076 0.7758 1325TIP3 H160549 10.619 9.637 12.056 -1.2709 -0.7266 1.0993 1325TIP3 H260550 10.591 9.529 11.955 0.1287 0.4153 -0.5810 1326TIP3 OH260551 1.507 2.283 9.638 0.2098 -0.2732 0.1486 1326TIP3 H160552 1.556 2.218 9.689 3.3388 1.6375 -0.2171 1326TIP3 H260553 1.469 2.232 9.566 1.7425 -1.8612 0.3968 1327TIP3 OH260554 5.679 0.911 13.510 0.4599 -0.6256 -0.1502 1327TIP3 H160555 5.667 1.006 13.519 -1.0200 -0.8964 1.2059 1327TIP3 H260556 5.761 0.893 13.557 -0.3716 -0.2458 1.5474 1328TIP3 OH260557 3.233 0.949 4.017 0.0608 -0.2844 0.3473 1328TIP3 H160558 3.187 1.032 4.025 -2.9500 -1.7914 0.0648 1328TIP3 H260559 3.264 0.930 4.106 -2.2196 -0.3867 1.1973 1329TIP3 OH260560 8.639 7.744 11.024 0.3882 -0.0806 0.0622 1329TIP3 H160561 8.689 7.735 11.105 -1.4880 -0.1188 1.2793 1329TIP3 H260562 8.620 7.654 10.997 -1.6548 -0.1333 1.3955 1330TIP3 OH260563 3.307 3.532 2.369 0.7573 -0.3169 -0.1636 1330TIP3 H160564 3.275 3.441 2.367 -1.1772 0.0777 3.4608 1330TIP3 H260565 3.394 3.526 2.408 1.1341 -0.6549 -1.0247 1331TIP3 OH260566 4.541 9.920 12.781 -0.2268 -0.4164 0.1187 1331TIP3 H160567 4.553 9.848 12.843 -1.3695 -0.8578 -0.1659 1331TIP3 H260568 4.622 9.971 12.788 -0.3463 -0.4259 2.0020 1332TIP3 OH260569 7.161 3.274 11.838 0.3854 0.0360 0.1278 1332TIP3 H160570 7.095 3.343 11.846 0.2628 -0.1479 0.8490 1332TIP3 H260571 7.144 3.217 11.914 2.7271 1.1535 1.5960 1333TIP3 OH260572 4.777 4.403 11.392 0.3217 0.3406 -0.2945 1333TIP3 H160573 4.849 4.426 11.333 -0.2726 1.1584 -0.7174 1333TIP3 H260574 4.809 4.427 11.479 0.3582 1.2202 -0.5421 1334TIP3 OH260575 10.469 8.770 9.763 -0.5165 -0.1718 -0.0657 1334TIP3 H160576 10.493 8.860 9.783 1.7415 -0.8010 0.2721 1334TIP3 H260577 10.455 8.729 9.848 -2.3453 0.0025 -0.2326 1335TIP3 OH260578 1.857 7.990 0.041 0.0816 -0.5028 -0.2503 1335TIP3 H160579 1.815 8.038 -0.031 -0.7057 2.1688 1.8069 1335TIP3 H260580 1.944 8.030 0.048 -0.0083 -0.4331 0.5292 1336TIP3 OH260581 0.855 9.498 11.943 0.2377 0.4553 -0.2836 1336TIP3 H160582 0.790 9.563 11.916 0.2494 0.3946 -0.4625 1336TIP3 H260583 0.928 9.549 11.978 0.4815 0.5627 -0.9355 1337TIP3 OH260584 6.576 7.539 10.995 0.6001 -0.3633 -0.0902 1337TIP3 H160585 6.669 7.516 10.989 1.1497 1.8035 -0.6879 1337TIP3 H260586 6.532 7.471 10.944 1.7931 -1.5948 0.4266 1338TIP3 OH260587 10.810 11.129 11.154 0.6734 0.2383 -0.2698 1338TIP3 H160588 10.794 11.160 11.065 -0.0353 -0.8099 -0.5249 1338TIP3 H260589 10.827 11.035 11.144 1.4364 0.2682 0.6161 1339TIP3 OH260590 1.421 2.070 11.873 0.7748 -0.0115 -0.3222 1339TIP3 H160591 1.475 2.066 11.953 0.2373 -0.2400 0.0317 1339TIP3 H260592 1.361 1.996 11.881 0.1398 0.4742 -0.5221 1340TIP3 OH260593 8.679 10.430 10.319 -0.0011 0.3756 0.3246 1340TIP3 H160594 8.673 10.479 10.237 2.8247 1.9992 0.9522 1340TIP3 H260595 8.733 10.354 10.297 1.0252 0.9799 0.7201 1341TIP3 OH260596 7.046 8.569 3.495 -0.8758 -0.1386 0.2109 1341TIP3 H160597 7.061 8.610 3.409 -0.2946 0.1991 0.4654 1341TIP3 H260598 6.985 8.498 3.477 -0.1953 -0.5357 -0.6073 1342TIP3 OH260599 4.767 9.832 12.336 -0.2517 0.4107 0.7140 1342TIP3 H160600 4.858 9.835 12.308 0.1258 0.1384 1.8455 1342TIP3 H260601 4.743 9.924 12.347 -1.1538 0.6972 -2.6268 1343TIP3 OH260602 7.168 1.937 1.169 -0.3833 -0.2942 -0.3523 1343TIP3 H160603 7.136 1.960 1.256 -0.5785 -4.6187 0.9938 1343TIP3 H260604 7.248 1.988 1.158 -0.1036 0.0736 2.5904 1344TIP3 OH260605 11.238 3.440 10.447 -0.2355 -0.2795 0.1497 1344TIP3 H160606 11.217 3.350 10.421 0.8652 -1.3861 2.7506 1344TIP3 H260607 11.154 3.485 10.446 -1.0984 -1.8047 0.4179 1345TIP3 OH260608 4.121 3.074 8.970 0.0754 0.4146 0.4547 1345TIP3 H160609 4.210 3.108 8.979 0.7864 -1.1260 -0.3690 1345TIP3 H260610 4.122 3.026 8.887 -0.6486 -2.1027 1.8019 1346TIP3 OH260611 7.792 10.343 1.367 0.8332 0.5018 -0.0793 1346TIP3 H160612 7.781 10.270 1.306 -0.9719 -0.4141 1.2488 1346TIP3 H260613 7.877 10.327 1.407 0.8839 -0.3506 -0.4955 1347TIP3 OH260614 5.470 2.982 0.733 0.2373 0.4169 -0.1125 1347TIP3 H160615 5.431 2.901 0.766 0.5020 0.5361 0.4952 1347TIP3 H260616 5.564 2.966 0.735 0.2638 -0.2269 -2.4711 1348TIP3 OH260617 1.837 10.544 0.273 0.8256 0.0397 -0.6102 1348TIP3 H160618 1.762 10.548 0.333 1.2492 -0.0336 -0.0657 1348TIP3 H260619 1.913 10.559 0.329 1.3947 -1.9002 -0.7958 1349TIP3 OH260620 1.936 11.108 10.068 -0.0421 -0.1745 -0.7004 1349TIP3 H160621 1.984 11.149 9.995 0.5460 -0.1987 -0.3337 1349TIP3 H260622 2.005 11.075 10.126 -0.5116 -1.0274 -0.6201 1350TIP3 OH260623 0.789 3.468 10.309 -0.3380 0.1284 -0.2159 1350TIP3 H160624 0.861 3.435 10.256 -1.2273 0.2951 -1.5813 1350TIP3 H260625 0.710 3.434 10.266 -1.1520 1.3658 0.2282 1351TIP3 OH260626 7.410 2.422 13.106 0.6361 -0.4435 0.4188 1351TIP3 H160627 7.361 2.440 13.026 -0.8538 -1.1202 1.1143 1351TIP3 H260628 7.441 2.507 13.136 1.1921 -0.1844 -0.8436 1352TIP3 OH260629 4.435 9.865 11.403 0.0208 0.0636 -0.2861 1352TIP3 H160630 4.453 9.834 11.315 -1.4474 -0.3293 -0.4793 1352TIP3 H260631 4.379 9.798 11.441 0.4917 0.3113 0.8926 1353TIP3 OH260632 6.487 9.024 11.706 -0.3286 0.4175 0.4289 1353TIP3 H160633 6.485 9.028 11.801 1.6181 1.6160 0.4793 1353TIP3 H260634 6.559 8.963 11.686 0.4781 1.5501 -0.2263 1354TIP3 OH260635 8.186 9.465 9.910 -0.1013 0.0371 0.0777 1354TIP3 H160636 8.170 9.558 9.897 -1.3321 -0.2035 -0.2484 1354TIP3 H260637 8.267 9.462 9.961 -0.4658 1.3088 0.7849 1355TIP3 OH260638 3.653 7.265 11.555 0.1038 1.0148 0.1983 1355TIP3 H160639 3.597 7.315 11.495 -0.5690 0.9166 0.7348 1355TIP3 H260640 3.668 7.324 11.629 -0.4352 0.5473 0.6911 1356TIP3 OH260641 7.284 4.146 8.703 -0.6696 -0.0530 0.5545 1356TIP3 H160642 7.376 4.124 8.688 -0.8041 -0.5589 0.4293 1356TIP3 H260643 7.281 4.241 8.704 -0.7331 0.1139 -3.2182 1357TIP3 OH260644 7.091 3.698 10.018 -0.1512 -0.6041 -0.5615 1357TIP3 H160645 7.102 3.641 9.942 -0.7545 -1.4271 -0.0478 1357TIP3 H260646 7.178 3.701 10.058 -0.1333 -1.2598 -0.5375 1358TIP3 OH260647 6.636 6.095 9.335 -0.2756 -0.0512 -0.4821 1358TIP3 H160648 6.613 6.127 9.248 -0.8320 1.6637 0.2410 1358TIP3 H260649 6.598 6.008 9.339 -3.0596 1.0377 -0.8792 1359TIP3 OH260650 5.684 1.306 10.989 -0.2307 -0.3148 -0.3006 1359TIP3 H160651 5.755 1.257 10.949 -0.7428 -3.3053 2.1179 1359TIP3 H260652 5.718 1.333 11.074 -1.4294 -0.3925 0.2327 1360TIP3 OH260653 6.626 8.078 1.009 0.2221 0.0373 0.1347 1360TIP3 H160654 6.593 8.034 1.087 -1.0937 0.1663 -0.3172 1360TIP3 H260655 6.557 8.066 0.944 0.6329 1.2033 -0.5533 1361TIP3 OH260656 10.174 10.609 9.034 0.3285 -0.7287 0.4494 1361TIP3 H160657 10.151 10.577 8.947 1.3506 -1.3580 0.3958 1361TIP3 H260658 10.098 10.587 9.088 -1.3203 1.6740 -0.6837 1362TIP3 OH260659 2.373 9.665 11.779 -0.5452 -0.1179 0.0952 1362TIP3 H160660 2.458 9.631 11.807 -0.0712 0.1581 -0.9549 1362TIP3 H260661 2.332 9.592 11.732 0.0676 0.4105 -1.3222 1363TIP3 OH260662 3.926 1.109 11.514 0.1570 0.7390 0.6051 1363TIP3 H160663 3.878 1.028 11.504 0.8301 0.4436 -0.3498 1363TIP3 H260664 3.859 1.176 11.529 -0.5112 0.2636 -0.2353 1364TIP3 OH260665 9.440 11.561 9.375 -0.0195 -0.1496 0.2265 1364TIP3 H160666 9.468 11.518 9.457 -0.4266 1.4095 1.2108 1364TIP3 H260667 9.518 11.608 9.345 0.7213 -2.2291 -1.3705 1365TIP3 OH260668 1.922 2.728 9.724 -0.2764 -0.6089 -0.1887 1365TIP3 H160669 1.997 2.728 9.666 -1.1146 -1.0481 -1.3020 1365TIP3 H260670 1.958 2.749 9.810 0.9130 0.6494 -0.9595 1366TIP3 OH260671 3.241 9.404 9.216 -0.2076 0.6528 -0.2152 1366TIP3 H160672 3.223 9.467 9.286 2.4828 1.1842 0.1316 1366TIP3 H260673 3.214 9.320 9.252 2.1970 0.7294 2.0781 1367TIP3 OH260674 7.899 8.977 12.593 0.4442 -0.0572 0.2959 1367TIP3 H160675 7.870 8.887 12.612 -0.5467 0.1790 0.0037 1367TIP3 H260676 7.977 8.966 12.538 -1.3852 -0.8314 -2.3834 1368TIP3 OH260677 4.591 11.211 11.108 -0.0232 -0.2530 -0.5492 1368TIP3 H160678 4.513 11.196 11.161 0.1586 -1.6736 -0.6601 1368TIP3 H260679 4.575 11.163 11.027 0.7731 -0.1880 -0.7505 1369TIP3 OH260680 7.488 1.929 11.604 0.3173 0.0403 -0.1999 1369TIP3 H160681 7.509 1.835 11.606 -1.3618 -0.4266 -1.6627 1369TIP3 H260682 7.510 1.960 11.692 2.7920 -1.2433 -0.2788 1370TIP3 OH260683 1.410 9.942 12.477 0.2063 -0.3594 -0.2299 1370TIP3 H160684 1.377 9.853 12.493 0.7924 -0.4762 0.4217 1370TIP3 H260685 1.343 9.984 12.424 -1.6139 -0.1651 2.0988 1371TIP3 OH260686 5.960 2.377 8.484 0.2052 0.2549 -0.0308 1371TIP3 H160687 5.898 2.331 8.427 1.5977 -0.4535 -1.0132 1371TIP3 H260688 5.979 2.458 8.438 -1.5394 1.5009 1.2705 1372TIP3 OH260689 5.894 9.918 8.894 -0.6513 -0.1493 0.3084 1372TIP3 H160690 5.922 9.864 8.819 -2.9908 -1.5303 0.3290 1372TIP3 H260691 5.804 9.941 8.874 -0.1586 2.7367 0.9682 1373TIP3 OH260692 5.297 7.917 3.183 -0.2609 -0.6011 0.0166 1373TIP3 H160693 5.366 7.976 3.152 0.3657 -0.5227 1.5155 1373TIP3 H260694 5.269 7.955 3.266 -0.0037 -2.3002 0.9046 1374TIP3 OH260695 4.782 10.564 9.273 0.0762 0.0151 -0.0971 1374TIP3 H160696 4.843 10.491 9.273 -0.7583 -0.6902 -0.2750 1374TIP3 H260697 4.834 10.639 9.303 1.4742 -0.1822 -1.8765 1375TIP3 OH260698 4.740 8.153 1.713 -0.3675 -0.0091 0.3149 1375TIP3 H160699 4.717 8.084 1.775 1.3814 0.2000 1.2617 1375TIP3 H260700 4.683 8.227 1.738 -1.6680 -0.8204 -0.1844 1376TIP3 OH260701 3.263 3.860 11.313 -0.9335 -0.3891 -0.0570 1376TIP3 H160702 3.295 3.925 11.375 -4.2873 3.0506 -1.5652 1376TIP3 H260703 3.187 3.821 11.357 -0.4811 -1.5111 -0.2164 1377TIP3 OH260704 2.694 3.745 0.399 0.2137 -0.2582 0.5831 1377TIP3 H160705 2.671 3.746 0.307 0.3925 0.6997 0.5401 1377TIP3 H260706 2.745 3.825 0.412 -0.5006 0.0412 1.6812 1378TIP3 OH260707 2.623 11.065 0.063 0.2815 -0.1175 -0.7205 1378TIP3 H160708 2.620 11.092 0.155 1.4209 0.1198 -0.7431 1378TIP3 H260709 2.598 10.973 0.064 1.2392 -0.3850 -0.0424 1379TIP3 OH260710 4.232 1.613 12.898 0.2352 0.0947 0.3829 1379TIP3 H160711 4.229 1.577 12.809 -1.5972 1.3632 -0.1338 1379TIP3 H260712 4.269 1.700 12.887 -0.6757 0.5394 0.7280 1380TIP3 OH260713 1.066 7.875 8.651 -0.0188 -0.2302 0.2911 1380TIP3 H160714 0.984 7.923 8.662 1.2353 2.0680 0.2218 1380TIP3 H260715 1.108 7.916 8.575 1.4232 -1.0078 0.6354 1381TIP3 OH260716 8.596 9.684 11.447 0.4633 -0.0550 -0.2930 1381TIP3 H160717 8.583 9.779 11.443 1.7396 0.1385 -0.3248 1381TIP3 H260718 8.681 9.673 11.490 0.3294 -1.1867 -0.2857 1382TIP3 OH260719 9.238 3.529 10.184 0.5727 -0.0308 -0.0295 1382TIP3 H160720 9.231 3.625 10.177 -0.9949 -0.0078 1.3886 1382TIP3 H260721 9.311 3.507 10.127 -1.2666 1.6254 -3.3406 1383TIP3 OH260722 7.325 8.120 9.103 -0.0009 -0.1234 -0.3472 1383TIP3 H160723 7.273 8.052 9.147 -1.3898 -0.3876 -2.2442 1383TIP3 H260724 7.321 8.096 9.010 1.3534 1.3453 -0.8210 1384TIP3 OH260725 11.127 10.461 13.305 -0.3092 0.3012 0.1893 1384TIP3 H160726 11.154 10.521 13.376 0.6210 0.1649 -0.0292 1384TIP3 H260727 11.189 10.480 13.234 -0.3852 -0.5100 -0.0958 1385TIP3 OH260728 8.925 7.937 3.870 0.1212 -0.1094 -0.5703 1385TIP3 H160729 8.876 8.003 3.822 -3.5065 -2.0301 0.1175 1385TIP3 H260730 8.945 7.977 3.954 -3.2828 -0.1532 0.3982 1386TIP3 OH260731 8.158 10.804 9.838 -0.9070 0.5870 -0.0768 1386TIP3 H160732 8.164 10.840 9.927 -1.1367 1.8284 -0.5387 1386TIP3 H260733 8.224 10.853 9.789 -1.1051 0.2420 -0.6910 1387TIP3 OH260734 9.313 10.210 9.015 0.3891 0.1712 0.4531 1387TIP3 H160735 9.255 10.136 8.996 0.9138 -0.1466 0.0537 1387TIP3 H260736 9.267 10.260 9.082 0.3852 -0.9451 1.3119 1388TIP3 OH260737 6.054 4.135 12.399 -0.1729 -0.1028 -0.2037 1388TIP3 H160738 6.023 4.118 12.487 -2.3164 -1.1585 -1.0957 1388TIP3 H260739 5.995 4.086 12.342 2.1330 -0.8172 -2.1698 1389TIP3 OH260740 4.072 1.389 9.586 -0.1078 -0.0709 -0.1839 1389TIP3 H160741 4.158 1.388 9.544 0.1227 1.6743 0.1507 1389TIP3 H260742 4.056 1.298 9.611 1.7151 -0.4071 -0.1200 1390TIP3 OH260743 2.453 2.501 13.344 -0.3163 -0.4884 0.2546 1390TIP3 H160744 2.359 2.511 13.329 -0.4664 -0.3969 1.2050 1390TIP3 H260745 2.482 2.443 13.273 -0.8946 0.2726 -0.6312 1391TIP3 OH260746 6.806 10.901 11.475 -0.0893 0.2930 0.2991 1391TIP3 H160747 6.847 10.906 11.389 -2.1656 0.1992 -0.7677 1391TIP3 H260748 6.745 10.827 11.468 -0.5099 0.4650 1.7519 1392TIP3 OH260749 6.934 5.469 11.344 -0.7433 0.1572 -0.1467 1392TIP3 H160750 6.851 5.427 11.366 -0.7999 -0.9820 -2.3103 1392TIP3 H260751 6.922 5.500 11.255 1.0172 0.3842 -0.3323 1393TIP3 OH260752 7.284 1.964 13.221 -0.4864 -0.1513 -0.3617 1393TIP3 H160753 7.200 1.958 13.266 -0.9984 -1.6293 -1.4373 1393TIP3 H260754 7.338 1.896 13.262 0.3170 0.9880 0.5313 1394TIP3 OH260755 3.260 2.891 11.524 0.8969 -0.2590 0.2696 1394TIP3 H160756 3.225 2.959 11.466 0.6754 -1.0313 -0.5270 1394TIP3 H260757 3.210 2.900 11.605 2.1004 1.7036 0.8768 1395TIP3 OH260758 2.837 2.219 12.386 0.2575 0.5085 -0.2485 1395TIP3 H160759 2.819 2.126 12.398 0.2576 0.6384 0.8891 1395TIP3 H260760 2.882 2.224 12.302 0.1349 -0.5037 -0.3856 1396TIP3 OH260761 4.631 2.074 12.392 0.1477 0.4810 0.2318 1396TIP3 H160762 4.690 2.000 12.379 -0.1365 0.2685 0.1497 1396TIP3 H260763 4.687 2.143 12.427 0.7279 0.7486 -1.1834 1397TIP3 OH260764 7.869 5.179 12.024 -0.1823 0.1759 -0.5107 1397TIP3 H160765 7.934 5.238 12.061 -0.2972 0.2304 -0.3941 1397TIP3 H260766 7.873 5.194 11.929 1.0088 -0.8777 -0.6472 1398TIP3 OH260767 5.756 11.417 9.101 1.0266 0.4606 -0.2781 1398TIP3 H160768 5.704 11.393 9.024 -4.1865 -1.2933 3.2509 1398TIP3 H260769 5.796 11.335 9.129 -0.1785 0.1971 0.7752 1399TIP3 OH260770 5.537 9.086 9.056 -0.1324 0.0929 -0.8322 1399TIP3 H160771 5.518 9.159 8.997 -1.0571 -1.0257 -1.9509 1399TIP3 H260772 5.451 9.059 9.089 0.2377 -0.2809 -0.1449 1400TIP3 OH260773 4.409 1.204 9.061 -0.0861 0.7942 -0.5360 1400TIP3 H160774 4.497 1.236 9.084 0.0981 -0.8992 1.4130 1400TIP3 H260775 4.418 1.109 9.063 -1.7100 0.5988 -1.4935 1401TIP3 OH260776 5.886 2.727 8.569 -0.3596 0.3923 0.7481 1401TIP3 H160777 5.971 2.762 8.540 -1.3161 0.8649 -1.6275 1401TIP3 H260778 5.866 2.656 8.508 -2.1349 0.9491 0.6331 1402TIP3 OH260779 5.712 3.657 10.558 -0.3612 -0.1997 -0.5693 1402TIP3 H160780 5.652 3.600 10.511 -1.4823 0.1244 0.4174 1402TIP3 H260781 5.701 3.633 10.650 0.0026 0.8079 -0.2437 1403TIP3 OH260782 1.261 4.435 0.321 -0.1233 0.2626 0.0659 1403TIP3 H160783 1.317 4.401 0.391 1.4551 -0.1904 -1.3317 1403TIP3 H260784 1.242 4.525 0.346 1.1230 0.3699 0.6777 1404TIP3 OH260785 3.410 0.194 9.188 -0.1932 0.6165 0.3738 1404TIP3 H160786 3.449 0.201 9.275 0.2255 -0.6806 0.3087 1404TIP3 H260787 3.481 0.164 9.132 -0.7437 0.3330 -0.1849 1405TIP3 OH260788 6.526 11.060 8.283 0.6174 -0.1250 -0.2630 1405TIP3 H160789 6.591 11.125 8.309 1.6770 -1.2263 -0.0502 1405TIP3 H260790 6.463 11.059 8.355 -0.8903 2.4717 -1.4306 1406TIP3 OH260791 4.207 11.168 8.772 -0.1064 -0.4406 0.1471 1406TIP3 H160792 4.247 11.248 8.740 -1.6741 -0.8230 -3.1611 1406TIP3 H260793 4.116 11.192 8.791 -0.6336 -1.3912 -1.0208 1407TIP3 OH260794 8.164 3.661 11.299 0.0237 0.1724 0.5254 1407TIP3 H160795 8.150 3.746 11.256 -2.5897 -0.1581 0.5634 1407TIP3 H260796 8.167 3.682 11.392 0.3111 0.3169 0.4848 1408TIP3 OH260797 9.211 8.293 12.543 0.4054 0.3606 0.4805 1408TIP3 H160798 9.271 8.271 12.614 -0.4398 -1.5168 0.6880 1408TIP3 H260799 9.220 8.220 12.481 -0.7799 0.6302 -0.0430 1409TIP3 OH260800 5.440 10.637 10.490 -0.1887 0.0726 0.0130 1409TIP3 H160801 5.495 10.577 10.541 -0.2028 -2.4004 -2.6622 1409TIP3 H260802 5.491 10.656 10.411 -0.9628 2.2275 -0.0520 1410TIP3 OH260803 11.178 1.126 0.452 -0.3208 0.6853 0.4945 1410TIP3 H160804 11.233 1.048 0.453 -1.6337 -0.2859 0.0455 1410TIP3 H260805 11.089 1.092 0.451 -0.9216 2.2010 0.2845 1411TIP3 OH260806 4.066 5.333 11.983 -0.2482 0.4395 -0.3768 1411TIP3 H160807 4.061 5.418 11.938 -1.1169 -0.1876 -1.5138 1411TIP3 H260808 4.062 5.355 12.076 -0.3001 1.6578 -0.6481 1412TIP3 OH260809 6.166 3.502 12.129 -0.1707 -0.1765 0.4705 1412TIP3 H160810 6.179 3.593 12.105 1.3223 -0.3115 0.7054 1412TIP3 H260811 6.134 3.461 12.048 -0.8280 0.5310 0.3587 1413TIP3 OH260812 10.598 8.194 8.439 0.6313 -1.0243 -0.0043 1413TIP3 H160813 10.569 8.282 8.413 -1.4887 -1.2466 1.3868 1413TIP3 H260814 10.614 8.149 8.356 2.9902 0.9875 -0.7650 1414TIP3 OH260815 4.610 3.925 0.590 0.3914 -0.1464 0.5203 1414TIP3 H160816 4.680 3.915 0.654 0.7660 -0.9293 -0.0069 1414TIP3 H260817 4.654 3.951 0.509 0.2696 -2.0438 -0.2052 1415TIP3 OH260818 5.464 10.930 12.222 0.4650 0.5556 0.2717 1415TIP3 H160819 5.437 10.851 12.268 2.3875 0.2985 1.0424 1415TIP3 H260820 5.423 11.001 12.271 0.3038 0.1346 0.7553 1416TIP3 OH260821 7.165 1.043 8.848 -0.4135 0.2214 -0.4787 1416TIP3 H160822 7.129 1.104 8.784 -0.9641 -0.0059 -0.3921 1416TIP3 H260823 7.122 0.960 8.829 -0.5060 0.1279 0.1151 1417TIP3 OH260824 11.260 6.805 0.385 0.4518 0.2063 0.4377 1417TIP3 H160825 11.199 6.879 0.390 0.7234 0.4631 0.0250 1417TIP3 H260826 11.255 6.765 0.471 0.2613 0.6746 0.6524 1418TIP3 OH260827 10.918 3.438 3.363 0.3257 -0.1198 0.2220 1418TIP3 H160828 10.928 3.344 3.379 0.0939 -0.0671 0.6842 1418TIP3 H260829 11.003 3.476 3.387 0.4236 -0.2092 0.0228 1419TIP3 OH260830 7.693 10.052 13.162 0.9177 0.2181 -0.4816 1419TIP3 H160831 7.695 10.092 13.075 1.6337 3.2128 0.7628 1419TIP3 H260832 7.751 10.107 13.214 1.4788 -2.1981 1.6550 1420TIP3 OH260833 6.117 7.154 9.473 0.6167 0.1122 -0.0310 1420TIP3 H160834 6.108 7.099 9.550 -0.9354 0.9800 0.4513 1420TIP3 H260835 6.062 7.112 9.407 0.0171 0.6555 0.1102 1421TIP3 OH260836 7.973 1.167 10.036 -0.1756 0.3488 0.9266 1421TIP3 H160837 8.054 1.161 10.087 0.6481 0.7984 -0.2616 1421TIP3 H260838 7.974 1.256 10.000 -0.6146 -0.0092 -0.0116 1422TIP3 OH260839 9.419 0.383 11.806 -0.4988 0.1545 0.3620 1422TIP3 H160840 9.394 0.348 11.892 1.5978 0.4348 1.1432 1422TIP3 H260841 9.495 0.438 11.824 -0.7931 1.2573 -1.5244 1423TIP3 OH260842 2.492 2.209 0.381 0.6302 -0.5947 -0.0813 1423TIP3 H160843 2.420 2.201 0.445 1.4962 -1.4641 0.8176 1423TIP3 H260844 2.537 2.289 0.408 0.1937 -0.2157 -0.4573 1424TIP3 OH260845 7.185 2.284 9.132 0.5121 0.8299 0.0380 1424TIP3 H160846 7.108 2.262 9.184 0.0632 1.2023 -0.4551 1424TIP3 H260847 7.215 2.200 9.096 -0.7957 0.8885 -1.2929 1425TIP3 OH260848 3.516 9.341 2.443 -0.1883 0.2495 0.0010 1425TIP3 H160849 3.543 9.307 2.528 1.5368 -1.0422 -0.9729 1425TIP3 H260850 3.560 9.284 2.380 0.5496 2.5953 -1.7631 1426TIP3 OH260851 10.031 6.109 9.150 -0.3745 -0.3227 0.0539 1426TIP3 H160852 10.125 6.120 9.137 -0.4977 1.6635 0.5785 1426TIP3 H260853 10.019 6.014 9.157 1.3999 -0.7040 -1.2446 1427TIP3 OH260854 9.615 4.422 13.581 0.3869 -0.3410 0.3331 1427TIP3 H160855 9.604 4.438 13.675 -1.4431 -0.1975 0.1210 1427TIP3 H260856 9.657 4.501 13.548 -1.3057 0.7164 0.6272 1428TIP3 OH260857 0.241 6.144 4.314 0.3671 -0.7794 0.2213 1428TIP3 H160858 0.176 6.171 4.249 0.7590 1.6990 0.7919 1428TIP3 H260859 0.190 6.093 4.378 -0.7955 0.1229 0.0489 1429TIP3 OH260860 5.144 5.289 0.673 -0.3536 -0.1852 -0.0902 1429TIP3 H160861 5.165 5.199 0.651 -0.8762 -0.0091 -1.3921 1429TIP3 H260862 5.064 5.308 0.623 -0.0733 1.0856 -0.0857 1430TIP3 OH260863 1.506 3.593 12.032 0.5950 0.2504 -0.0786 1430TIP3 H160864 1.473 3.679 12.058 1.7021 1.2804 -1.8785 1430TIP3 H260865 1.541 3.556 12.113 -1.3689 0.7600 1.0646 1431TIP3 OH260866 1.023 0.273 0.032 0.4462 0.2943 0.3496 1431TIP3 H160867 0.974 0.282 0.113 1.5016 3.0757 0.7774 1431TIP3 H260868 1.084 0.200 0.048 0.5349 0.7062 2.0114 1432TIP3 OH260869 7.255 11.309 11.433 -0.2513 0.1628 0.3665 1432TIP3 H160870 7.190 11.248 11.469 0.3254 -0.2499 0.7395 1432TIP3 H260871 7.252 11.384 11.492 -0.6455 0.3042 0.1703 1433TIP3 OH260872 11.151 6.708 0.153 -0.4554 -0.1995 -0.4903 1433TIP3 H160873 11.056 6.709 0.165 -0.4913 -2.8011 0.1800 1433TIP3 H260874 11.187 6.715 0.241 -0.0557 -0.1814 -0.6515 1434TIP3 OH260875 5.709 9.800 1.779 -0.2485 0.0606 0.3245 1434TIP3 H160876 5.774 9.751 1.728 -0.2656 1.5269 -1.2020 1434TIP3 H260877 5.656 9.732 1.822 0.1015 -1.2639 -1.2074 1435TIP3 OH260878 5.161 1.948 12.479 -0.2165 -0.0748 0.2078 1435TIP3 H160879 5.155 1.942 12.574 0.1206 -2.2670 0.1404 1435TIP3 H260880 5.084 1.901 12.447 -0.4984 0.9144 -0.6241 1436TIP3 OH260881 6.384 1.566 9.977 0.3942 -0.0808 0.0987 1436TIP3 H160882 6.332 1.624 10.033 -1.1638 -1.2178 -0.1262 1436TIP3 H260883 6.424 1.626 9.914 0.6836 1.0047 1.2548 1437TIP3 OH260884 4.595 10.934 11.235 0.1250 0.0328 -0.0202 1437TIP3 H160885 4.673 10.972 11.275 0.3038 0.5168 -0.7901 1437TIP3 H260886 4.570 10.997 11.167 0.2775 -1.0868 -1.1728 1438TIP3 OH260887 11.559 0.733 11.985 0.3226 0.1029 -0.5505 1438TIP3 H160888 11.637 0.683 11.962 -0.3499 0.5124 -4.2617 1438TIP3 H260889 11.564 0.812 11.932 -2.3026 0.4313 -0.4491 1439TIP3 OH260890 1.618 4.229 1.660 0.7286 -0.5569 -0.5264 1439TIP3 H160891 1.666 4.286 1.721 0.4374 -2.0723 1.2394 1439TIP3 H260892 1.526 4.253 1.672 0.5509 -1.7111 0.6502 1440TIP3 OH260893 2.114 2.251 8.797 0.0874 -0.3591 0.8171 1440TIP3 H160894 2.101 2.344 8.817 1.8099 0.2368 -0.6338 1440TIP3 H260895 2.203 2.232 8.828 0.3471 -1.0976 -0.3222 1441TIP3 OH260896 1.054 3.550 0.436 0.2210 -0.1946 -0.1142 1441TIP3 H160897 0.962 3.554 0.462 0.0290 -0.3170 -0.7687 1441TIP3 H260898 1.102 3.569 0.517 -0.3083 -2.7161 0.8858 1442TIP3 OH260899 8.703 11.047 2.144 0.1205 0.0690 0.3473 1442TIP3 H160900 8.647 10.979 2.181 0.8844 -1.2773 -0.8902 1442TIP3 H260901 8.737 11.009 2.063 -1.3777 2.8191 -1.7187 1443TIP3 OH260902 1.449 6.168 9.368 -0.1939 -0.3068 0.1114 1443TIP3 H160903 1.385 6.233 9.399 -0.3469 -1.1021 1.5016 1443TIP3 H260904 1.397 6.090 9.351 0.2592 -0.6288 0.2128 1444TIP3 OH260905 10.234 8.098 9.707 -0.4214 0.3975 0.2348 1444TIP3 H160906 10.258 8.130 9.620 0.1594 -3.0003 -1.0185 1444TIP3 H260907 10.138 8.096 9.706 -0.4380 -2.2501 -1.5350 1445TIP3 OH260908 10.957 11.477 2.407 0.3220 -0.3618 0.4569 1445TIP3 H160909 10.891 11.441 2.466 -1.0629 -0.8226 -1.2651 1445TIP3 H260910 10.990 11.554 2.452 -0.6780 -0.6773 1.8161 1446TIP3 OH260911 5.751 1.616 11.173 0.4088 -0.2172 0.2777 1446TIP3 H160912 5.737 1.529 11.210 0.9454 0.1500 1.3846 1446TIP3 H260913 5.831 1.647 11.214 0.8456 0.3587 -0.9559 1447TIP3 OH260914 9.628 4.198 11.939 -0.3848 -0.1698 0.0881 1447TIP3 H160915 9.666 4.171 11.855 -3.2228 -0.0351 -1.3594 1447TIP3 H260916 9.593 4.285 11.921 0.5907 0.6751 2.0314 1448TIP3 OH260917 5.779 0.728 4.438 -0.1958 -0.9256 0.0169 1448TIP3 H160918 5.863 0.727 4.392 -0.1614 -0.3231 0.0532 1448TIP3 H260919 5.802 0.756 4.527 -0.4448 -0.6910 0.0073 1449TIP3 OH260920 7.476 3.383 12.230 -0.3041 -0.3227 -0.2685 1449TIP3 H160921 7.471 3.353 12.321 1.9856 -1.8157 -0.5278 1449TIP3 H260922 7.531 3.317 12.187 1.9565 2.3665 -1.8129 1450TIP3 OH260923 9.089 5.426 11.939 -0.5400 -0.2962 0.1943 1450TIP3 H160924 8.994 5.436 11.938 -0.6610 -1.3472 -1.6729 1450TIP3 H260925 9.120 5.486 11.871 -0.0842 -1.6449 -0.8214 1451TIP3 OH260926 6.918 11.499 11.930 -0.0354 -0.2876 -0.1867 1451TIP3 H160927 6.884 11.588 11.916 0.1298 -0.1695 0.1608 1451TIP3 H260928 6.973 11.506 12.008 -0.6305 -0.8640 0.2919 1452TIP3 OH260929 9.571 9.112 3.226 0.5368 0.8155 -0.0961 1452TIP3 H160930 9.536 9.089 3.312 -0.0125 0.7997 -0.3191 1452TIP3 H260931 9.496 9.147 3.178 0.7574 0.4799 -0.6933 1453TIP3 OH260932 2.628 2.974 9.154 -0.3994 0.1833 0.3342 1453TIP3 H160933 2.630 2.938 9.066 1.2593 -1.8815 1.1101 1453TIP3 H260934 2.708 3.027 9.160 0.6278 -1.3573 1.1425 1454TIP3 OH260935 10.494 9.068 12.169 -0.0103 -0.3217 -0.0437 1454TIP3 H160936 10.479 9.010 12.244 -1.3065 -0.3738 -0.3227 1454TIP3 H260937 10.417 9.055 12.113 1.5661 -1.3298 -2.0891 1455TIP3 OH260938 6.557 3.832 1.104 -1.0629 0.0140 0.4042 1455TIP3 H160939 6.475 3.822 1.055 0.4598 -0.3101 -2.2630 1455TIP3 H260940 6.580 3.742 1.130 0.2206 -0.4597 -2.0861 1456TIP3 OH260941 2.593 3.133 11.874 -0.2850 -0.0032 0.3131 1456TIP3 H160942 2.603 3.228 11.875 0.7826 -0.1106 0.2221 1456TIP3 H260943 2.547 3.115 11.793 1.1369 0.2914 -0.5889 1457TIP3 OH260944 5.473 7.608 9.996 -0.5418 0.4448 -0.3024 1457TIP3 H160945 5.400 7.592 9.936 0.0942 0.8476 -1.2019 1457TIP3 H260946 5.533 7.663 9.947 0.9194 -0.8166 -0.0054 1458TIP3 OH260947 7.772 9.898 9.451 -0.5852 0.1870 0.3820 1458TIP3 H160948 7.758 9.836 9.380 -0.5477 2.2937 -1.5951 1458TIP3 H260949 7.844 9.953 9.420 -0.3605 0.9973 2.2071 1459TIP3 OH260950 8.700 4.967 8.420 -0.0681 0.4192 -0.0198 1459TIP3 H160951 8.791 4.994 8.434 0.4949 -1.5526 0.4713 1459TIP3 H260952 8.655 4.994 8.500 0.2476 0.7500 0.0492 1460TIP3 OH260953 6.063 3.410 1.499 -0.0559 0.1431 -0.3738 1460TIP3 H160954 6.000 3.416 1.427 -2.4974 -0.3514 1.5830 1460TIP3 H260955 6.055 3.319 1.530 -0.1001 0.7136 1.3834 1461TIP3 OH260956 0.467 7.356 12.100 0.1718 -0.2258 -0.0300 1461TIP3 H160957 0.458 7.417 12.027 1.1630 0.3654 0.3212 1461TIP3 H260958 0.527 7.289 12.067 0.0896 -0.3239 0.0189 1462TIP3 OH260959 4.065 4.415 9.942 0.2685 0.6221 -0.3137 1462TIP3 H160960 4.010 4.354 9.991 2.1239 -0.4683 0.5073 1462TIP3 H260961 4.109 4.468 10.009 -0.0180 1.7234 -0.9608 1463TIP3 OH260962 4.777 0.737 2.317 0.6522 -0.2608 -0.4521 1463TIP3 H160963 4.815 0.651 2.299 0.9010 -0.3379 0.3976 1463TIP3 H260964 4.704 0.719 2.376 0.1709 0.0315 -0.9492 1464TIP3 OH260965 4.234 1.450 10.110 -0.5088 0.3731 0.3316 1464TIP3 H160966 4.320 1.424 10.077 0.1549 0.7564 1.6768 1464TIP3 H260967 4.172 1.404 10.054 0.5708 0.0219 -0.6163 1465TIP3 OH260968 7.533 1.793 12.964 -0.4698 -0.3551 -0.2104 1465TIP3 H160969 7.446 1.759 12.984 -1.6045 2.0537 -0.7407 1465TIP3 H260970 7.560 1.836 13.045 -0.0841 -0.4291 -0.2982 1466TIP3 OH260971 6.818 3.843 2.804 -0.0558 0.4695 -0.0035 1466TIP3 H160972 6.861 3.822 2.887 -2.2426 -0.8674 0.8551 1466TIP3 H260973 6.775 3.927 2.820 -0.3297 0.2982 0.1614 1467TIP3 OH260974 3.510 1.217 12.325 0.3235 0.1524 -0.5249 1467TIP3 H160975 3.469 1.138 12.361 0.9108 -1.0214 -2.2423 1467TIP3 H260976 3.583 1.183 12.273 1.1870 1.9259 -0.5144 1468TIP3 OH260977 2.203 9.702 12.363 -0.1930 0.3093 0.4019 1468TIP3 H160978 2.166 9.784 12.394 -1.4392 -0.2136 0.3849 1468TIP3 H260979 2.212 9.648 12.441 -1.3747 -0.2704 0.1563 1469TIP3 OH260980 1.777 1.712 2.055 0.5187 0.2805 -0.1849 1469TIP3 H160981 1.762 1.704 1.961 -1.3696 0.3636 0.0724 1469TIP3 H260982 1.851 1.772 2.062 -0.0138 1.1698 -1.6092 1470TIP3 OH260983 10.381 4.890 2.269 -0.5803 -0.2500 0.0054 1470TIP3 H160984 10.291 4.913 2.289 -0.4468 1.6604 -1.2730 1470TIP3 H260985 10.434 4.959 2.309 0.1387 -0.1604 -1.0408 1471TIP3 OH260986 4.247 9.625 9.171 0.6001 0.4458 0.5580 1471TIP3 H160987 4.208 9.548 9.212 0.6921 0.7558 1.2400 1471TIP3 H260988 4.316 9.651 9.231 -0.1049 1.6791 0.8625 1472TIP3 OH260989 1.195 11.495 11.989 -0.1191 -0.3960 0.5224 1472TIP3 H160990 1.207 11.423 11.926 0.9788 -2.1973 2.6231 1472TIP3 H260991 1.284 11.527 12.005 -0.4924 0.6980 0.4682 1473TIP3 OH260992 2.968 6.416 10.970 -0.0046 0.4378 0.2638 1473TIP3 H160993 2.971 6.480 10.899 -0.9951 -0.6434 -0.8039 1473TIP3 H260994 3.008 6.338 10.932 1.7133 0.5474 1.7299 1474TIP3 OH260995 5.566 0.225 13.182 0.2226 -0.2845 -0.6636 1474TIP3 H160996 5.500 0.289 13.209 0.0201 -0.5720 -0.4792 1474TIP3 H260997 5.618 0.210 13.261 -1.0937 -2.0177 -0.0665 1475TIP3 OH260998 9.437 3.690 10.695 0.2076 0.2160 -0.0888 1475TIP3 H160999 9.418 3.776 10.731 -1.4676 0.0814 -0.5907 1475TIP3 H261000 9.459 3.637 10.771 2.6330 1.3647 0.1122 1476TIP3 OH261001 1.326 4.599 9.697 -0.0465 -0.0192 -0.6943 1476TIP3 H161002 1.414 4.568 9.720 0.9409 3.6362 1.1330 1476TIP3 H261003 1.280 4.605 9.781 -0.9033 1.2026 -1.2286 1477TIP3 OH261004 7.232 2.428 10.768 0.4125 -0.5495 0.3254 1477TIP3 H161005 7.290 2.475 10.829 -1.3952 1.0963 0.8866 1477TIP3 H261006 7.249 2.336 10.786 2.9060 -0.1674 0.3721 1478TIP3 OH261007 0.442 4.374 8.992 0.0053 0.0969 -0.3402 1478TIP3 H161008 0.520 4.428 8.984 -0.5401 0.9165 -0.2202 1478TIP3 H261009 0.475 4.288 9.017 0.8276 0.6016 0.3537 1479TIP3 OH261010 6.007 3.847 10.043 0.2909 -0.4068 -0.3467 1479TIP3 H161011 6.072 3.874 9.979 -0.3026 -0.2219 -0.8809 1479TIP3 H261012 5.931 3.821 9.991 0.0578 -0.9617 0.2528 1480TIP3 OH261013 6.700 2.751 -0.003 0.0143 -0.2428 0.0412 1480TIP3 H161014 6.663 2.705 0.073 0.2194 2.1814 1.7324 1480TIP3 H261015 6.725 2.837 0.032 -0.3181 1.1560 -2.9046 1481TIP3 OH261016 5.351 8.927 1.353 -0.2116 0.2457 -0.7265 1481TIP3 H161017 5.313 8.839 1.354 2.3119 -0.9464 -1.2948 1481TIP3 H261018 5.408 8.927 1.276 2.0276 1.3540 0.8386 1482TIP3 OH261019 6.645 10.443 1.499 -0.4716 -0.4085 -0.2344 1482TIP3 H161020 6.671 10.423 1.409 -0.8260 0.1023 -0.4574 1482TIP3 H261021 6.699 10.387 1.553 -1.0390 -1.5417 -0.8105 1483TIP3 OH261022 5.968 9.221 9.954 -0.8970 -0.1328 0.5562 1483TIP3 H161023 6.037 9.174 10.001 -1.3500 -1.3720 0.0304 1483TIP3 H261024 5.990 9.313 9.964 1.0997 -0.5134 -0.0098 1484TIP3 OH261025 6.589 3.501 11.739 -0.6490 0.1346 0.3021 1484TIP3 H161026 6.578 3.438 11.668 -0.7444 0.0359 0.4040 1484TIP3 H261027 6.554 3.456 11.816 2.7497 -1.2104 1.2163 1485TIP3 OH261028 0.773 1.895 13.177 -0.2148 0.3978 -0.5211 1485TIP3 H161029 0.857 1.923 13.214 -0.5039 1.5483 -0.6785 1485TIP3 H261030 0.795 1.858 13.092 0.3381 -1.2437 0.3025 1486TIP3 OH261031 4.389 10.180 9.265 0.3933 -0.3183 0.2767 1486TIP3 H161032 4.342 10.228 9.333 0.4882 1.0788 -0.6278 1486TIP3 H261033 4.374 10.229 9.185 0.7226 -1.6537 -0.6321 1487TIP3 OH261034 6.020 7.766 12.702 0.5918 -0.2581 -0.0406 1487TIP3 H161035 6.062 7.802 12.780 0.2505 1.7766 -0.7168 1487TIP3 H261036 5.964 7.837 12.671 -0.5749 -1.6296 -1.1883 1488TIP3 OH261037 5.822 3.655 11.504 0.6286 0.2414 0.4595 1488TIP3 H161038 5.815 3.617 11.592 -4.1860 -1.5370 -0.4067 1488TIP3 H261039 5.783 3.742 11.512 -0.8778 -0.3546 -0.0162 1489TIP3 OH261040 9.844 1.545 9.562 0.1660 -0.4620 0.3429 1489TIP3 H161041 9.782 1.474 9.572 -0.1182 -0.0866 1.4459 1489TIP3 H261042 9.908 1.513 9.499 -0.7894 -1.0918 -0.3261 1490TIP3 OH261043 2.309 1.147 13.129 0.4108 0.2593 0.5169 1490TIP3 H161044 2.350 1.143 13.043 -0.6068 0.7309 -0.0097 1490TIP3 H261045 2.376 1.188 13.185 0.6967 0.9612 -0.3053 1491TIP3 OH261046 10.973 10.574 9.417 0.0742 -0.1361 0.4980 1491TIP3 H161047 11.056 10.597 9.458 -1.0209 1.0238 2.2030 1491TIP3 H261048 10.954 10.486 9.449 0.5030 -0.3028 0.3074 1492TIP3 OH261049 6.400 0.689 10.689 0.1258 0.4401 0.1367 1492TIP3 H161050 6.458 0.651 10.755 -0.1861 0.3093 0.3398 1492TIP3 H261051 6.333 0.622 10.676 2.5451 -1.6416 -3.6344 1493TIP3 OH261052 4.699 1.669 10.644 0.3129 0.1386 0.1320 1493TIP3 H161053 4.719 1.669 10.550 -2.2012 0.1633 -0.4638 1493TIP3 H261054 4.619 1.720 10.651 -0.3925 -1.1413 2.1133 1494TIP3 OH261055 0.448 9.869 10.787 0.1924 -0.4419 0.6648 1494TIP3 H161056 0.427 9.784 10.825 -2.3281 -0.6857 -1.0028 1494TIP3 H261057 0.396 9.872 10.706 0.0201 2.7637 0.7830 1495TIP3 OH261058 10.197 9.086 10.127 0.3764 0.5294 -1.0945 1495TIP3 H161059 10.245 9.137 10.061 2.5627 -1.3220 -1.0445 1495TIP3 H261060 10.222 9.125 10.211 -1.7251 2.3272 -1.2142 1496TIP3 OH261061 2.634 0.937 1.212 -0.3736 0.0259 -0.3553 1496TIP3 H161062 2.694 1.011 1.208 -0.7409 0.3603 0.3972 1496TIP3 H261063 2.642 0.896 1.125 0.6384 0.2962 -0.4048 1497TIP3 OH261064 0.031 7.145 13.322 0.1113 0.6676 0.5545 1497TIP3 H161065 -0.047 7.119 13.370 -0.7061 0.8456 -0.6234 1497TIP3 H261066 0.073 7.210 13.378 -0.2214 0.0917 1.4977 1498TIP3 OH261067 11.182 6.032 11.981 -0.4139 -0.1961 0.3025 1498TIP3 H161068 11.133 5.955 12.010 -2.1974 1.0299 0.6900 1498TIP3 H261069 11.125 6.106 12.002 2.5034 1.5624 2.7575 1499TIP3 OH261070 10.416 6.217 12.647 0.5392 0.2904 0.1630 1499TIP3 H161071 10.482 6.148 12.648 0.8527 0.4407 -2.2456 1499TIP3 H261072 10.463 6.295 12.617 -0.5006 0.6249 -0.6881 1500TIP3 OH261073 2.910 2.011 13.361 0.2363 -0.0310 -0.3422 1500TIP3 H161074 2.885 2.011 13.453 0.7726 -1.2485 -0.1745 1500TIP3 H261075 2.987 2.067 13.356 0.8318 -0.7868 0.1460 1501TIP3 OH261076 7.243 4.135 2.020 -0.3977 -0.6113 -0.0577 1501TIP3 H161077 7.241 4.217 2.069 1.3062 -0.1575 -0.6732 1501TIP3 H261078 7.161 4.133 1.972 -0.4217 0.7836 -0.1001 1502TIP3 OH261079 11.402 8.603 0.256 -0.4357 -0.2091 -0.3826 1502TIP3 H161080 11.453 8.614 0.176 -0.7357 0.6467 -0.4612 1502TIP3 H261081 11.459 8.553 0.314 1.5306 2.7266 0.4246 1503TIP3 OH261082 10.946 4.771 11.193 -0.3071 -0.0305 -0.0681 1503TIP3 H161083 11.010 4.741 11.128 1.1412 -0.9522 1.6765 1503TIP3 H261084 10.891 4.694 11.209 -1.0639 0.3814 -0.6264 1504TIP3 OH261085 0.665 8.783 13.104 -0.0004 -0.0721 0.0171 1504TIP3 H161086 0.742 8.801 13.051 0.8548 0.1187 1.2805 1504TIP3 H261087 0.616 8.865 13.104 0.6204 0.3137 0.5009 1505TIP3 OH261088 4.352 8.451 0.027 -0.1983 -0.0583 -0.5949 1505TIP3 H161089 4.398 8.494 -0.045 1.4506 -1.0234 -0.1625 1505TIP3 H261090 4.421 8.425 0.088 -1.1668 -2.5402 -0.4257 1506TIP3 OH261091 8.815 7.026 0.170 -0.4536 -0.0393 -0.8469 1506TIP3 H161092 8.857 6.940 0.172 2.7985 1.3877 -1.3377 1506TIP3 H261093 8.852 7.072 0.246 0.4737 1.9334 -2.3828 1507TIP3 OH261094 0.838 9.867 10.091 -0.3546 -0.2484 -0.0639 1507TIP3 H161095 0.796 9.826 10.015 -1.6749 0.8952 0.0038 1507TIP3 H261096 0.790 9.949 10.103 0.7357 0.2400 1.1711 1508TIP3 OH261097 11.538 4.607 11.701 0.1691 0.2610 -0.6238 1508TIP3 H161098 11.595 4.580 11.773 0.0294 0.4219 -0.4483 1508TIP3 H261099 11.450 4.607 11.739 -0.1456 -1.3848 -1.2831 1509TIP3 OH261100 6.865 3.218 1.638 0.1987 -0.5248 0.4200 1509TIP3 H161101 6.860 3.290 1.575 0.2150 -1.4085 -0.6195 1509TIP3 H261102 6.949 3.175 1.619 -0.2125 -1.3546 0.4045 1510TIP3 OH261103 11.492 7.709 0.944 -0.0880 -0.0842 0.0720 1510TIP3 H161104 11.450 7.765 0.879 -1.4023 -1.3934 -0.2403 1510TIP3 H261105 11.427 7.701 1.014 0.7234 0.0638 0.8690 1511TIP3 OH261106 8.496 6.362 10.121 0.0902 0.2091 -0.1716 1511TIP3 H161107 8.435 6.294 10.149 0.0902 -0.1139 -0.9077 1511TIP3 H261108 8.582 6.329 10.145 0.0347 0.3117 0.1725 1512TIP3 OH261109 9.671 11.509 12.613 0.5208 -0.3419 -0.7251 1512TIP3 H161110 9.680 11.452 12.689 1.1132 -0.9380 -1.2266 1512TIP3 H261111 9.706 11.458 12.540 3.8847 1.6914 -0.7227 1513TIP3 OH261112 9.540 9.354 0.762 -1.0026 0.2975 -0.5233 1513TIP3 H161113 9.619 9.386 0.806 0.0696 -0.7015 -1.6217 1513TIP3 H261114 9.549 9.385 0.672 -1.0474 -1.1281 -1.0468 1514TIP3 OH261115 9.404 7.346 8.477 -0.1393 0.4577 -0.2332 1514TIP3 H161116 9.479 7.353 8.418 1.5782 -0.0100 1.7628 1514TIP3 H261117 9.420 7.412 8.545 0.0406 -1.5252 1.7890 1515TIP3 OH261118 10.544 8.449 8.426 0.0505 -0.0908 0.0331 1515TIP3 H161119 10.459 8.492 8.438 -0.2772 -0.6300 -0.3357 1515TIP3 H261120 10.606 8.521 8.420 -0.2666 0.2883 1.1603 1516TIP3 OH261121 7.105 9.820 10.450 -0.2044 0.4661 0.4497 1516TIP3 H161122 7.178 9.783 10.400 -0.8990 -0.8861 0.4139 1516TIP3 H261123 7.086 9.754 10.517 -0.9401 1.1267 0.9027 1517TIP3 OH261124 5.870 7.989 8.933 -0.1959 0.2187 0.3942 1517TIP3 H161125 5.911 8.075 8.922 -0.3517 0.1603 -0.7880 1517TIP3 H261126 5.788 8.007 8.979 0.8319 0.4031 2.2604 1518TIP3 OH261127 4.798 5.259 1.822 -0.5330 -0.2728 0.3463 1518TIP3 H161128 4.824 5.350 1.832 -0.2746 -0.3616 0.4908 1518TIP3 H261129 4.714 5.252 1.868 0.3051 -0.5169 1.8824 1519TIP3 OH261130 10.680 3.783 11.287 -0.4763 0.0017 0.2222 1519TIP3 H161131 10.615 3.749 11.225 -1.4647 -0.9708 1.7025 1519TIP3 H261132 10.710 3.705 11.335 0.3912 0.6949 0.8392 1520TIP3 OH261133 3.099 4.271 12.231 -0.3111 -0.1668 0.5530 1520TIP3 H161134 3.122 4.356 12.195 -1.4987 -0.1016 -0.1088 1520TIP3 H261135 3.005 4.276 12.247 -0.1458 -0.8744 1.8538 1521TIP3 OH261136 6.706 5.093 0.201 -0.4581 0.4614 -0.2479 1521TIP3 H161137 6.757 5.165 0.237 -0.1085 0.6291 -1.0629 1521TIP3 H261138 6.616 5.126 0.201 -0.2592 1.0379 -0.9224 1522TIP3 OH261139 6.689 6.202 10.279 0.7033 0.5241 0.3558 1522TIP3 H161140 6.691 6.259 10.201 -0.0267 0.0268 -0.0442 1522TIP3 H261141 6.600 6.167 10.280 1.5094 -1.7365 -0.2190 1523TIP3 OH261142 11.089 7.698 0.481 0.3288 -0.1201 -0.1491 1523TIP3 H161143 11.098 7.718 0.574 -1.5637 -1.0115 0.2845 1523TIP3 H261144 11.149 7.624 0.467 0.7469 0.1235 0.3160 1524TIP3 OH261145 10.327 8.809 11.049 0.6442 0.2097 1.0411 1524TIP3 H161146 10.258 8.865 11.085 -0.0340 -0.7130 1.2211 1524TIP3 H261147 10.406 8.863 11.051 0.0181 1.1426 1.2301 1525TIP3 OH261148 8.610 3.528 10.511 -0.0122 0.7864 -0.3361 1525TIP3 H161149 8.705 3.521 10.519 -0.0175 -1.1227 -1.2117 1525TIP3 H261150 8.578 3.528 10.601 0.7404 -0.8355 -0.0307 1526TIP3 OH261151 9.162 1.879 8.723 -0.5394 -0.0837 0.0153 1526TIP3 H161152 9.113 1.814 8.774 -0.9818 -0.9448 -1.4448 1526TIP3 H261153 9.097 1.944 8.697 -0.0469 1.1839 1.7174 1527TIP3 OH261154 10.563 2.610 1.567 -0.4839 -0.3167 -0.4819 1527TIP3 H161155 10.505 2.678 1.530 -0.6061 -0.4039 -0.4504 1527TIP3 H261156 10.650 2.633 1.534 -0.4522 0.1154 -0.1059 1528TIP3 OH261157 8.334 3.063 11.987 0.1554 0.2076 0.1555 1528TIP3 H161158 8.243 3.079 12.010 0.2126 -0.5596 0.9997 1528TIP3 H261159 8.384 3.117 12.048 0.2838 -0.8797 1.0603 1529TIP3 OH261160 6.769 4.064 8.645 -0.1238 0.3848 0.3414 1529TIP3 H161161 6.859 4.065 8.677 1.0672 0.6737 -2.6530 1529TIP3 H261162 6.764 4.140 8.586 -2.6040 0.8491 1.0425 1530TIP3 OH261163 10.536 6.996 8.940 -0.6199 0.3773 -0.2523 1530TIP3 H161164 10.631 7.009 8.934 -0.7513 1.1682 -0.8543 1530TIP3 H261165 10.499 7.067 8.887 -1.5523 0.1394 0.0583 1531TIP3 OH261166 3.518 1.929 13.369 -0.1782 0.6686 0.1937 1531TIP3 H161167 3.564 1.845 13.378 -0.1604 0.6797 0.2071 1531TIP3 H261168 3.582 1.987 13.329 -0.0296 0.8092 0.6311 1532TIP3 OH261169 9.787 10.675 4.238 0.6212 -0.2756 0.2620 1532TIP3 H161170 9.757 10.648 4.152 -0.9603 -0.0969 0.7289 1532TIP3 H261171 9.727 10.633 4.299 2.1909 -1.0580 1.3517 1533TIP3 OH261172 9.024 2.612 4.494 -0.1085 0.1793 -0.0035 1533TIP3 H161173 9.055 2.576 4.577 0.0432 -0.6001 -0.3823 1533TIP3 H261174 9.104 2.641 4.449 -0.3285 2.2276 0.8263 1534TIP3 OH261175 0.446 9.322 2.286 0.0449 -0.1570 0.1577 1534TIP3 H161176 0.381 9.269 2.239 -0.3334 0.1908 0.2844 1534TIP3 H261177 0.487 9.261 2.346 0.2974 -0.5334 -0.3843 1535TIP3 OH261178 8.713 5.729 12.698 0.1972 -0.6336 -0.1350 1535TIP3 H161179 8.716 5.673 12.776 2.2556 -1.4950 -0.7483 1535TIP3 H261180 8.803 5.729 12.666 -0.5765 -0.2547 -2.4802 1536TIP3 OH261181 0.572 5.764 10.310 0.2119 -0.0466 0.4723 1536TIP3 H161182 0.661 5.741 10.285 0.5785 0.4520 1.2624 1536TIP3 H261183 0.517 5.697 10.270 0.9755 -0.5441 0.2456 1537TIP3 OH261184 6.814 1.251 8.710 -0.0052 -0.1924 0.6606 1537TIP3 H161185 6.827 1.174 8.765 -0.1949 1.2409 2.8568 1537TIP3 H261186 6.724 1.279 8.728 -0.0729 0.3130 -0.4076 1538TIP3 OH261187 5.740 1.342 11.247 -0.0213 0.5729 -0.0855 1538TIP3 H161188 5.668 1.283 11.269 0.2128 -1.3212 -3.7085 1538TIP3 H261189 5.799 1.337 11.322 -0.8055 -2.6061 0.4475 1539TIP3 OH261190 7.028 10.370 2.315 0.3236 -0.3152 -0.0546 1539TIP3 H161191 6.977 10.361 2.234 -1.3226 -0.8996 0.9911 1539TIP3 H261192 7.065 10.458 2.311 -0.4063 -0.0415 -1.0779 1540TIP3 OH261193 10.517 8.346 11.183 -0.5289 -1.0318 0.2798 1540TIP3 H161194 10.554 8.257 11.182 0.0880 -0.7810 0.0159 1540TIP3 H261195 10.435 8.339 11.135 0.9845 -0.8527 -2.5221 1541TIP3 OH261196 7.944 4.580 0.481 0.4026 0.0610 -0.2989 1541TIP3 H161197 7.923 4.583 0.388 -0.5199 -0.7474 -0.1254 1541TIP3 H261198 7.900 4.502 0.514 0.1782 0.6876 0.9495 1542TIP3 OH261199 4.729 9.498 11.640 -0.2695 0.5394 0.0995 1542TIP3 H161200 4.762 9.410 11.621 0.5679 1.2198 -1.9062 1542TIP3 H261201 4.693 9.492 11.728 0.3092 -1.6532 0.2419 1543TIP3 OH261202 3.700 9.971 12.988 0.2837 -0.5314 0.2301 1543TIP3 H161203 3.708 10.064 12.971 -0.4641 0.0592 2.7592 1543TIP3 H261204 3.729 9.929 12.906 -0.2037 1.8830 -1.2666 1544TIP3 OH261205 3.720 8.333 9.800 0.1995 -0.2008 1.0789 1544TIP3 H161206 3.650 8.278 9.767 0.4299 0.3314 -0.3623 1544TIP3 H261207 3.761 8.371 9.722 2.6273 -1.1291 1.7802 1545TIP3 OH261208 0.302 4.366 13.017 0.1175 -0.1425 0.1366 1545TIP3 H161209 0.376 4.346 13.075 1.7934 0.3261 -1.7275 1545TIP3 H261210 0.264 4.446 13.054 2.0299 0.9485 -0.1433 1546TIP3 OH261211 10.858 7.300 8.850 -0.2147 -0.1551 -0.0847 1546TIP3 H161212 10.839 7.207 8.864 -2.3849 0.0409 -1.3680 1546TIP3 H261213 10.875 7.308 8.756 2.2093 0.4452 0.3298 1547TIP3 OH261214 10.382 9.263 11.074 0.2091 -0.2712 0.7861 1547TIP3 H161215 10.416 9.345 11.111 2.2631 -1.4775 1.7443 1547TIP3 H261216 10.335 9.222 11.146 -1.9041 0.5494 -0.0363 1548TIP3 OH261217 4.464 3.655 4.241 0.0853 0.2110 -0.3018 1548TIP3 H161218 4.448 3.750 4.245 1.0492 0.3764 0.0493 1548TIP3 H261219 4.413 3.625 4.166 -0.8517 0.8757 0.0547 1549TIP3 OH261220 4.372 5.310 12.023 0.2376 -1.2782 -0.2974 1549TIP3 H161221 4.362 5.338 11.932 0.5872 -1.7553 -0.4858 1549TIP3 H261222 4.284 5.319 12.060 0.3539 0.1670 -0.3073 1550TIP3 OH261223 9.503 1.869 12.128 0.0342 -0.9038 0.1966 1550TIP3 H161224 9.466 1.920 12.057 -0.9130 3.1588 3.2475 1550TIP3 H261225 9.431 1.816 12.161 -0.3571 -0.5007 -0.0118 1551TIP3 OH261226 4.613 8.495 0.136 -0.5057 -0.1312 0.0159 1551TIP3 H161227 4.627 8.553 0.061 0.0746 -1.1989 -0.7204 1551TIP3 H261228 4.681 8.429 0.128 -0.3667 -0.2051 1.5643 1552TIP3 OH261229 7.726 4.900 10.244 0.3060 -0.3283 0.5528 1552TIP3 H161230 7.697 4.991 10.252 0.3653 -0.2419 -0.1384 1552TIP3 H261231 7.659 4.849 10.290 -0.6789 -0.0899 -0.5790 1553TIP3 OH261232 0.404 6.777 12.472 0.5457 -0.4901 -0.0918 1553TIP3 H161233 0.495 6.747 12.461 0.8157 -0.7291 2.1723 1553TIP3 H261234 0.407 6.833 12.550 -1.0313 0.6094 -0.7720 1554TIP3 OH261235 8.767 6.290 10.222 0.7018 0.5287 0.2960 1554TIP3 H161236 8.739 6.374 10.260 0.4161 2.9488 -4.5652 1554TIP3 H261237 8.862 6.296 10.217 0.6633 0.6911 -0.2778 1555TIP3 OH261238 10.477 5.364 0.677 0.0824 0.1117 -0.3662 1555TIP3 H161239 10.565 5.353 0.712 0.2014 -1.1731 -1.0112 1555TIP3 H261240 10.457 5.280 0.634 -0.9131 0.8475 -1.4150 1556TIP3 OH261241 0.291 10.081 2.306 -0.2350 -0.0584 0.2320 1556TIP3 H161242 0.196 10.084 2.317 -0.4385 1.7394 -1.4059 1556TIP3 H261243 0.318 10.172 2.296 1.6537 -0.5346 0.4274 1557TIP3 OH261244 7.248 8.496 9.840 0.6640 0.4036 0.2066 1557TIP3 H161245 7.296 8.500 9.758 0.3258 2.2075 0.0514 1557TIP3 H261246 7.309 8.530 9.905 0.0491 1.5513 0.2132 1558TIP3 OH261247 5.811 4.204 10.520 0.0110 0.3925 -0.0525 1558TIP3 H161248 5.794 4.112 10.499 1.7078 0.2300 -0.8748 1558TIP3 H261249 5.899 4.221 10.487 0.5341 1.7755 1.8151 1559TIP3 OH261250 4.053 1.778 10.599 1.1883 -0.7051 -0.3128 1559TIP3 H161251 4.049 1.683 10.587 1.2905 -0.6267 -1.0330 1559TIP3 H261252 4.133 1.804 10.552 1.2266 -0.2761 -0.0160 1560TIP3 OH261253 10.953 10.333 11.707 0.1268 -0.0619 0.5300 1560TIP3 H161254 11.015 10.275 11.663 0.8739 0.3293 1.0454 1560TIP3 H261255 10.874 10.330 11.652 0.0788 -1.6838 0.6385 1561TIP3 OH261256 0.812 1.789 10.493 0.1372 0.2132 -0.3117 1561TIP3 H161257 0.892 1.801 10.441 0.5962 -1.7049 -0.1287 1561TIP3 H261258 0.751 1.854 10.457 1.8132 1.8970 -0.2965 1562TIP3 OH261259 4.599 1.063 9.589 -0.2985 -0.4812 0.5019 1562TIP3 H161260 4.688 1.068 9.623 -0.0929 -0.4819 -0.0278 1562TIP3 H261261 4.606 1.091 9.498 -0.7106 -1.2141 0.2340 1563TIP3 OH261262 5.844 1.865 11.788 -0.5395 -0.4050 -0.0753 1563TIP3 H161263 5.811 1.938 11.840 -0.0509 0.0389 -0.3794 1563TIP3 H261264 5.909 1.904 11.730 0.3897 -1.2384 0.3817 1564TIP3 OH261265 5.505 1.133 10.470 0.0546 -0.2795 -0.1365 1564TIP3 H161266 5.472 1.077 10.400 0.7417 0.6463 -1.2491 1564TIP3 H261267 5.446 1.208 10.470 -0.3006 -0.5485 0.7052 1565TIP3 OH261268 9.011 3.340 11.635 0.0245 0.2181 -0.7175 1565TIP3 H161269 8.947 3.392 11.587 -1.4479 0.1076 0.9945 1565TIP3 H261270 9.025 3.389 11.716 0.2679 -0.9640 -0.0184 1566TIP3 OH261271 9.527 8.132 9.742 0.3396 -0.5198 0.1821 1566TIP3 H161272 9.596 8.150 9.806 0.2583 -1.1574 0.4640 1566TIP3 H261273 9.574 8.120 9.659 0.4909 -0.1470 0.2133 1567TIP3 OH261274 6.443 4.816 10.301 -0.3083 0.4103 0.0953 1567TIP3 H161275 6.381 4.874 10.257 -1.4403 -0.8508 -0.0299 1567TIP3 H261276 6.518 4.811 10.242 -1.4762 -0.6214 -1.3757 1568TIP3 OH261277 8.326 5.046 2.773 0.3212 0.1257 -0.0354 1568TIP3 H161278 8.330 4.990 2.851 0.5665 0.6771 0.3549 1568TIP3 H261279 8.372 4.996 2.706 -0.1512 -0.4864 0.0844 1569TIP3 OH261280 11.351 2.954 10.415 -0.7337 -0.3181 0.1714 1569TIP3 H161281 11.426 2.980 10.468 0.1158 -1.2372 -0.5657 1569TIP3 H261282 11.312 3.037 10.387 0.0580 0.1676 0.4777 1570TIP3 OH261283 8.054 0.296 11.925 -0.2325 0.1734 -0.3991 1570TIP3 H161284 8.033 0.207 11.952 0.8125 -0.5773 -1.8992 1570TIP3 H261285 7.993 0.314 11.853 -0.6797 0.8155 0.1346 1571TIP3 OH261286 7.336 1.285 12.553 -0.2948 -0.0571 0.1569 1571TIP3 H161287 7.347 1.192 12.574 1.7232 0.2059 0.3798 1571TIP3 H261288 7.416 1.327 12.584 -0.1206 1.3950 -2.0347 1572TIP3 OH261289 8.356 3.485 13.283 -0.9969 -0.5843 0.3097 1572TIP3 H161290 8.364 3.569 13.330 -1.2837 -0.2030 -0.3105 1572TIP3 H261291 8.282 3.441 13.324 0.0845 -1.2346 1.6787 1573TIP3 OH261292 6.555 0.301 10.484 -0.1372 0.1434 0.0462 1573TIP3 H161293 6.521 0.212 10.473 -0.8970 0.6712 -2.3229 1573TIP3 H261294 6.484 0.349 10.526 -0.7609 0.2347 -1.0760 1574TIP3 OH261295 10.858 0.617 11.351 0.3073 0.6074 1.2352 1574TIP3 H161296 10.794 0.640 11.417 0.0177 0.4587 1.0079 1574TIP3 H261297 10.904 0.541 11.388 -1.7460 -1.2915 0.0959 1575TIP3 OH261298 9.276 11.188 13.532 -0.6668 -0.3899 -0.0732 1575TIP3 H161299 9.361 11.157 13.502 -0.3012 1.0483 -0.5723 1575TIP3 H261300 9.215 11.120 13.503 0.2764 -1.3578 0.1584 1576TIP3 OH261301 2.045 9.843 11.049 -0.5174 -0.1625 -0.6119 1576TIP3 H161302 2.049 9.757 11.007 -0.1505 -0.6432 0.3716 1576TIP3 H261303 2.099 9.833 11.128 1.4083 1.6170 -1.6066 1577TIP3 OH261304 2.814 0.258 9.971 0.2968 0.3824 -0.4058 1577TIP3 H161305 2.721 0.255 9.950 0.4013 -1.7479 -0.6907 1577TIP3 H261306 2.822 0.331 10.033 -1.8237 -0.3988 0.8730 1578TIP3 OH261307 5.113 11.195 11.816 0.3161 -0.5424 0.2282 1578TIP3 H161308 5.097 11.242 11.734 -1.2719 -1.0593 0.2016 1578TIP3 H261309 5.029 11.198 11.861 0.8045 -1.4291 1.2260 1579TIP3 OH261310 8.863 11.034 9.411 0.3458 0.5081 -0.1468 1579TIP3 H161311 8.909 10.968 9.464 0.2436 -0.0460 -0.7412 1579TIP3 H261312 8.816 11.087 9.476 -0.8310 -0.9623 0.2643 1580TIP3 OH261313 8.376 4.470 11.768 -0.6257 0.3300 -0.0921 1580TIP3 H161314 8.382 4.555 11.724 -2.3098 -0.0733 -1.1641 1580TIP3 H261315 8.297 4.429 11.732 -1.0093 -0.8278 1.9407 1581TIP3 OH261316 11.203 7.598 12.171 -0.0319 0.2261 0.5501 1581TIP3 H161317 11.209 7.670 12.108 0.3334 -1.2804 -1.2337 1581TIP3 H261318 11.280 7.544 12.153 -0.7703 -1.0911 1.1952 1582TIP3 OH261319 1.002 7.919 10.041 0.2813 0.2291 -0.3219 1582TIP3 H161320 1.066 7.989 10.033 -0.2073 0.5384 -2.0354 1582TIP3 H261321 1.050 7.840 10.016 0.4912 0.1369 0.3443 1583TIP3 OH261322 6.812 10.227 10.624 -0.5693 0.1196 0.2633 1583TIP3 H161323 6.774 10.212 10.711 1.0272 -1.0561 0.8259 1583TIP3 H261324 6.886 10.286 10.641 -1.6017 1.7601 -0.6825 1584TIP3 OH261325 10.515 3.811 10.475 0.1782 0.2868 -0.6384 1584TIP3 H161326 10.521 3.743 10.407 -1.0813 -0.5823 0.0748 1584TIP3 H261327 10.590 3.795 10.532 0.1134 -0.2709 -0.7015 1585TIP3 OH261328 3.858 0.305 10.457 -0.0555 -0.1864 0.1171 1585TIP3 H161329 3.801 0.351 10.395 -0.0694 -0.5031 -0.1116 1585TIP3 H261330 3.888 0.228 10.408 0.6502 0.0269 0.2013 1586TIP3 OH261331 11.009 1.244 9.325 0.2405 -0.1962 0.2770 1586TIP3 H161332 10.914 1.250 9.340 0.2454 0.6699 0.0164 1586TIP3 H261333 11.018 1.188 9.248 -0.1718 1.1196 -0.7720 1587TIP3 OH261334 5.733 10.341 11.590 0.2517 -0.0959 -0.0865 1587TIP3 H161335 5.711 10.298 11.673 0.8826 0.3680 0.3272 1587TIP3 H261336 5.820 10.379 11.605 -1.0971 3.1887 0.3220 1588TIP3 OH261337 11.336 8.097 11.924 -0.0720 0.3465 0.0101 1588TIP3 H161338 11.391 8.130 11.853 -2.7721 -0.7582 -2.8263 1588TIP3 H261339 11.254 8.074 11.881 -0.5190 -4.2978 2.7139 1589TIP3 OH261340 1.041 8.652 11.479 -0.6825 0.0772 -0.0384 1589TIP3 H161341 0.987 8.606 11.416 -2.6294 -0.4725 1.8861 1589TIP3 H261342 0.978 8.697 11.536 0.8528 -0.6177 2.3427 1590TIP3 OH261343 9.146 4.545 10.319 0.6613 -0.5301 0.0026 1590TIP3 H161344 9.124 4.541 10.226 0.0121 -0.3676 0.1449 1590TIP3 H261345 9.123 4.458 10.353 -1.3747 0.1583 0.4895 1591TIP3 OH261346 4.757 9.102 12.647 0.0098 -0.4660 -0.4144 1591TIP3 H161347 4.687 9.166 12.662 0.8708 0.2925 0.5742 1591TIP3 H261348 4.717 9.017 12.664 -0.4552 0.0185 1.0768 1592TIP3 OH261349 9.797 8.938 8.769 -0.0655 0.1556 0.5537 1592TIP3 H161350 9.835 8.897 8.847 -0.3890 0.7424 1.0254 1592TIP3 H261351 9.817 9.031 8.779 -1.4032 0.4390 0.6830 1593TIP3 OH261352 11.256 7.993 0.892 -0.2682 -0.2792 0.5767 1593TIP3 H161353 11.195 8.063 0.870 -0.7186 -0.0051 2.5333 1593TIP3 H261354 11.330 8.006 0.833 -1.4020 0.3398 -0.7526 1594TIP3 OH261355 11.171 11.094 2.584 -0.5545 -0.2269 -0.1020 1594TIP3 H161356 11.131 11.142 2.656 0.9760 2.7577 -1.0805 1594TIP3 H261357 11.182 11.159 2.515 1.2645 -2.1197 -1.7418 1595TIP3 OH261358 9.252 7.820 3.428 0.1053 -0.1879 -0.0186 1595TIP3 H161359 9.335 7.849 3.464 0.6055 -2.4996 0.8949 1595TIP3 H261360 9.205 7.783 3.503 -0.4125 -1.7335 -1.0474 1596TIP3 OH261361 11.278 3.657 12.218 -0.1440 0.4792 -0.1783 1596TIP3 H161362 11.189 3.685 12.194 0.2765 1.3550 -0.7677 1596TIP3 H261363 11.332 3.735 12.206 0.3654 0.5711 2.2995 1597TIP3 OH261364 10.592 2.027 9.873 -0.7993 0.1984 0.2900 1597TIP3 H161365 10.574 2.020 9.779 1.0275 0.1090 -0.1025 1597TIP3 H261366 10.530 2.093 9.904 -1.0750 0.6396 -1.0911 1598TIP3 OH261367 4.820 3.757 11.714 -0.1641 -0.8565 0.0767 1598TIP3 H161368 4.817 3.693 11.643 -0.1877 0.9665 -1.6794 1598TIP3 H261369 4.894 3.731 11.768 1.6261 -0.7894 -2.2124 1599TIP3 OH261370 10.676 8.888 3.771 0.3830 -0.2223 0.3188 1599TIP3 H161371 10.717 8.846 3.847 1.9920 -0.1679 -0.4922 1599TIP3 H261372 10.727 8.859 3.696 -1.7130 -0.9690 -0.8879 1600TIP3 OH261373 9.597 11.098 10.573 -0.2012 0.2827 -0.1934 1600TIP3 H161374 9.538 11.154 10.624 0.5388 -1.1456 2.4694 1600TIP3 H261375 9.682 11.142 10.579 -0.5268 1.3420 -2.3803 1601TIP3 OH261376 7.266 2.488 12.840 -0.1762 0.4302 -0.1548 1601TIP3 H161377 7.194 2.518 12.897 0.2418 0.0348 0.5944 1601TIP3 H261378 7.241 2.400 12.814 -1.0688 1.1158 -1.7991 1602TIP3 OH261379 8.853 9.422 10.390 0.2425 0.8813 -0.0256 1602TIP3 H161380 8.922 9.363 10.421 -1.8191 -1.4430 0.4517 1602TIP3 H261381 8.794 9.432 10.464 -2.1600 -0.7434 -1.5536 1603TIP3 OH261382 7.921 8.454 12.593 -0.1806 0.6467 0.8476 1603TIP3 H161383 7.833 8.468 12.558 0.6954 0.3905 -1.6472 1603TIP3 H261384 7.923 8.361 12.617 -0.6534 0.7231 1.2154 1604TIP3 OH261385 10.660 11.439 13.239 0.8294 0.1679 -0.1024 1604TIP3 H161386 10.595 11.457 13.171 -0.2633 -0.0947 0.8465 1604TIP3 H261387 10.608 11.421 13.318 2.0296 -0.8444 0.4892 1605TIP3 OH261388 8.055 -0.015 10.978 -0.6097 -0.3339 0.3105 1605TIP3 H161389 8.111 -0.037 11.052 0.2220 -1.8317 -0.7278 1605TIP3 H261390 8.057 0.081 10.975 -0.7258 -0.2218 2.2280 1606TIP3 OH261391 10.874 3.369 9.999 0.6208 0.8765 -0.8487 1606TIP3 H161392 10.848 3.421 9.923 -1.4312 0.8652 -0.2272 1606TIP3 H261393 10.791 3.335 10.034 1.3055 1.8996 2.1045 1607TIP3 OH261394 10.181 5.744 12.756 0.1558 0.1030 0.3232 1607TIP3 H161395 10.090 5.719 12.739 0.1244 -0.0100 0.6414 1607TIP3 H261396 10.177 5.792 12.839 0.4401 -0.2643 0.5533 1608TIP3 OH261397 10.763 5.763 12.720 -0.3782 -0.2980 0.1726 1608TIP3 H161398 10.821 5.692 12.747 -2.0064 -1.9461 -0.4244 1608TIP3 H261399 10.788 5.838 12.775 1.2404 -1.4003 0.9869 1609TIP3 OH261400 3.700 10.563 12.168 0.0351 0.3552 -0.4986 1609TIP3 H161401 3.736 10.557 12.257 -2.1879 1.9256 0.5995 1609TIP3 H261402 3.741 10.641 12.131 2.8854 -1.6272 -1.9357 1610TIP3 OH261403 2.233 9.574 0.576 0.0481 0.5743 0.2111 1610TIP3 H161404 2.206 9.505 0.515 2.7738 1.1803 -1.8856 1610TIP3 H261405 2.263 9.528 0.654 -1.6328 -0.3467 0.3567 1611TIP3 OH261406 10.844 10.808 11.692 -0.4703 -0.1450 0.0364 1611TIP3 H161407 10.886 10.891 11.669 0.8489 -1.0505 -0.9680 1611TIP3 H261408 10.877 10.787 11.779 -0.6901 0.2917 0.2289 1612TIP3 OH261409 6.170 3.729 9.539 0.0238 0.0137 0.1297 1612TIP3 H161410 6.203 3.789 9.472 0.1208 -0.9115 -0.6865 1612TIP3 H261411 6.226 3.744 9.615 1.4469 -0.5206 -0.7575 1613TIP3 OH261412 8.013 0.902 9.905 -0.1591 0.3658 -0.2027 1613TIP3 H161413 7.943 0.887 9.842 0.3101 1.8547 -1.1345 1613TIP3 H261414 7.972 0.957 9.973 -0.6474 -1.1851 0.8083 1614TIP3 OH261415 10.858 4.889 12.133 0.4405 -0.0838 -0.2112 1614TIP3 H161416 10.824 4.894 12.044 2.7620 0.3171 -1.1511 1614TIP3 H261417 10.914 4.966 12.142 2.4642 -1.5492 0.5482 1615TIP3 OH261418 9.060 4.585 11.903 0.2545 0.4876 -0.4730 1615TIP3 H161419 9.102 4.657 11.951 1.8291 -0.4907 -0.2889 1615TIP3 H261420 9.052 4.618 11.813 2.4275 0.3899 -0.7631 1616TIP3 OH261421 3.181 7.610 12.149 -0.0425 -0.7139 0.0120 1616TIP3 H161422 3.250 7.544 12.138 0.2721 -0.3381 -0.2681 1616TIP3 H261423 3.110 7.580 12.093 -0.1787 -1.1895 0.4253 1617TIP3 OH261424 8.612 11.424 10.803 -0.3573 -0.4572 -0.6860 1617TIP3 H161425 8.653 11.422 10.717 0.7711 -1.5278 -0.1482 1617TIP3 H261426 8.685 11.435 10.864 -1.1868 0.8490 0.1210 1618TIP3 OH261427 8.577 2.287 3.987 0.5185 -0.1780 -0.3774 1618TIP3 H161428 8.533 2.276 4.071 1.0771 1.8453 0.2565 1618TIP3 H261429 8.549 2.213 3.934 -2.2552 0.1079 0.5570 1619TIP3 OH261430 7.013 4.126 10.215 -0.0160 0.2545 -0.1044 1619TIP3 H161431 6.922 4.099 10.212 -0.0396 0.4131 -1.6072 1619TIP3 H261432 7.025 4.180 10.136 1.8918 -1.4810 -1.1150 1620TIP3 OH261433 3.999 1.869 9.317 -1.1275 0.0532 0.0346 1620TIP3 H161434 4.047 1.914 9.386 0.1549 -1.2336 0.0500 1620TIP3 H261435 4.020 1.917 9.237 0.5422 -0.6860 -0.0116 1621TIP3 OH261436 10.577 4.822 10.568 -0.3664 -0.5265 -0.0646 1621TIP3 H161437 10.559 4.830 10.662 -1.1677 -1.0704 -0.1624 1621TIP3 H261438 10.660 4.776 10.563 0.8014 1.4107 0.3932 1622TIP3 OH261439 8.225 9.877 3.412 -0.0836 0.6636 -0.4409 1622TIP3 H161440 8.168 9.905 3.483 2.2416 1.5598 1.2158 1622TIP3 H261441 8.281 9.810 3.452 1.1246 1.0191 -1.4768 1623TIP3 OH261442 3.033 7.520 8.476 0.1021 0.0838 0.5698 1623TIP3 H161443 2.959 7.468 8.445 -0.0897 1.5203 -1.6007 1623TIP3 H261444 3.026 7.518 8.571 -1.6370 -1.3321 0.4544 1624TIP3 OH261445 11.475 8.254 8.882 0.1683 -0.0057 -0.1917 1624TIP3 H161446 11.556 8.203 8.887 -0.6530 -1.2918 0.5826 1624TIP3 H261447 11.478 8.296 8.796 2.3723 1.2521 0.4202 1625TIP3 OH261448 6.221 0.114 10.457 -0.4090 -0.2412 -0.7003 1625TIP3 H161449 6.237 0.177 10.528 -1.0944 -2.6089 1.7184 1625TIP3 H261450 6.308 0.081 10.435 -0.3408 -0.8538 0.4169 1626TIP3 OH261451 4.156 3.488 3.643 -0.3092 -0.4167 0.4539 1626TIP3 H161452 4.099 3.445 3.707 0.5144 -0.4428 1.1968 1626TIP3 H261453 4.223 3.423 3.623 -1.1123 -0.7631 -1.2170 1627TIP3 OH261454 6.785 0.281 0.239 0.3570 -0.2432 -0.1524 1627TIP3 H161455 6.754 0.372 0.229 0.8918 -0.0980 -0.5479 1627TIP3 H261456 6.735 0.247 0.313 -1.1722 -0.2035 -1.1118 1628TIP3 OH261457 4.078 10.940 9.352 0.6069 0.0688 0.0514 1628TIP3 H161458 4.042 10.964 9.267 1.8055 -0.2157 -0.5579 1628TIP3 H261459 4.064 10.845 9.358 0.5034 0.0920 0.1778 1629TIP3 OH261460 10.035 6.292 11.553 0.4634 -0.0757 0.5022 1629TIP3 H161461 10.021 6.349 11.477 -0.9710 0.3154 1.0144 1629TIP3 H261462 10.070 6.350 11.621 -1.4194 0.3775 1.1681 1630TIP3 OH261463 1.483 11.453 12.096 -0.7474 -0.3911 0.1656 1630TIP3 H161464 1.513 11.521 12.036 0.6604 -0.6835 0.5057 1630TIP3 H261465 1.552 11.446 12.161 -2.1178 -0.2883 1.6855 1631TIP3 OH261466 9.650 4.774 0.962 -0.3195 0.6819 0.4361 1631TIP3 H161467 9.637 4.862 0.926 -2.6627 0.1124 -0.2923 1631TIP3 H261468 9.562 4.745 0.987 0.7916 -0.1830 3.8336 1632TIP3 OH261469 10.231 7.660 9.945 0.3394 -0.3282 -0.4498 1632TIP3 H161470 10.296 7.663 9.875 0.4611 -2.0196 -0.4453 1632TIP3 H261471 10.152 7.624 9.904 -0.1905 0.4402 -0.1414 1633TIP3 OH261472 1.549 0.885 1.600 0.1249 0.0021 0.1708 1633TIP3 H161473 1.606 0.890 1.523 0.8445 -1.7460 0.5517 1633TIP3 H261474 1.539 0.976 1.628 2.1920 0.4271 -0.2995 1634TIP3 OH261475 10.576 2.493 12.182 -0.1516 -0.2457 -0.0166 1634TIP3 H161476 10.490 2.529 12.158 -0.3243 1.1518 2.3608 1634TIP3 H261477 10.639 2.543 12.130 -0.7398 -1.7305 -2.2811 1635TIP3 OH261478 4.256 2.558 9.761 -0.2074 0.3068 0.1877 1635TIP3 H161479 4.312 2.583 9.835 -0.1242 0.9536 -0.0908 1635TIP3 H261480 4.235 2.641 9.718 -0.8287 -0.0005 -0.1065 1636TIP3 OH261481 3.836 5.120 2.884 -0.0136 -0.2676 -0.0787 1636TIP3 H161482 3.775 5.047 2.878 -0.1980 -0.1303 0.1220 1636TIP3 H261483 3.796 5.190 2.833 -1.3892 0.7625 2.2526 1637TIP3 OH261484 9.472 0.533 11.395 -0.4878 -0.2510 0.5940 1637TIP3 H161485 9.517 0.615 11.417 -1.0064 -0.1876 1.4282 1637TIP3 H261486 9.379 0.556 11.394 -0.5984 -0.7110 0.2919 1638TIP3 OH261487 9.096 1.693 10.555 0.0081 0.4201 0.5687 1638TIP3 H161488 9.055 1.608 10.537 -0.0062 0.8379 -1.5702 1638TIP3 H261489 9.083 1.706 10.649 -3.0262 -0.3914 0.3604 1639TIP3 OH261490 1.021 8.179 10.682 -0.3019 -0.4024 -0.0940 1639TIP3 H161491 0.951 8.239 10.653 1.1487 0.6895 -1.5253 1639TIP3 H261492 1.101 8.231 10.673 0.7590 -1.7822 1.0602 1640TIP3 OH261493 6.151 1.459 9.357 -0.2792 0.0562 0.5768 1640TIP3 H161494 6.098 1.500 9.288 0.7941 0.3240 -0.1075 1640TIP3 H261495 6.155 1.525 9.426 1.4489 1.1629 -0.5227 1641TIP3 OH261496 10.221 1.912 9.715 -0.3957 0.4715 0.5240 1641TIP3 H161497 10.232 1.859 9.637 1.5215 1.0919 0.3167 1641TIP3 H261498 10.126 1.928 9.721 -0.5731 0.6293 -1.8062 1642TIP3 OH261499 1.397 2.983 9.157 -0.4830 -0.2180 -0.3173 1642TIP3 H161500 1.381 3.041 9.231 1.0655 1.1231 -0.9788 1642TIP3 H261501 1.448 2.911 9.194 -0.6951 -0.1389 0.1405 1643TIP3 OH261502 7.876 0.553 9.380 -0.0514 -0.3110 -0.4620 1643TIP3 H161503 7.857 0.641 9.348 -1.9109 -1.0304 -1.5250 1643TIP3 H261504 7.971 0.546 9.377 0.3285 2.3607 1.7213 1644TIP3 OH261505 5.831 1.150 12.471 -0.6686 0.1754 0.6277 1644TIP3 H161506 5.756 1.127 12.526 0.1292 -0.7052 1.3810 1644TIP3 H261507 5.872 1.225 12.515 -1.0340 0.6044 0.2594 1645TIP3 OH261508 1.707 1.299 11.086 -0.2197 -0.4466 -0.5762 1645TIP3 H161509 1.661 1.265 11.163 -2.4179 -0.1119 -1.6531 1645TIP3 H261510 1.657 1.378 11.062 1.1795 0.1556 -1.6134 1646TIP3 OH261511 3.992 1.873 0.301 0.0845 0.5412 -0.2560 1646TIP3 H161512 4.064 1.864 0.364 -1.3651 -0.4810 1.3423 1646TIP3 H261513 3.966 1.965 0.308 0.4318 0.6196 0.0693 1647TIP3 OH261514 0.135 0.906 10.444 -0.4838 0.0498 -0.0545 1647TIP3 H161515 0.126 0.828 10.389 0.3192 0.0236 -0.1646 1647TIP3 H261516 0.064 0.963 10.417 -1.3142 -0.7868 0.2824 1648TIP3 OH261517 3.328 7.843 1.434 -0.5491 -0.0908 0.0455 1648TIP3 H161518 3.301 7.914 1.377 1.1029 -0.0575 -0.7525 1648TIP3 H261519 3.417 7.822 1.407 -0.2462 -1.0878 1.6288 1649TIP3 OH261520 6.467 11.456 12.793 0.8995 0.1085 0.0861 1649TIP3 H161521 6.430 11.421 12.711 0.6602 0.7101 -0.0740 1649TIP3 H261522 6.464 11.551 12.781 1.2110 0.1919 0.6480 1650TIP3 OH261523 7.506 3.847 1.766 0.5925 0.1053 0.2577 1650TIP3 H161524 7.494 3.907 1.692 -0.3621 0.3872 0.6189 1650TIP3 H261525 7.523 3.762 1.725 1.1935 0.4723 -0.2707 1651TIP3 OH261526 4.779 8.570 11.244 -0.2038 0.2240 0.0417 1651TIP3 H161527 4.709 8.634 11.229 1.3029 1.5619 -1.8340 1651TIP3 H261528 4.788 8.525 11.161 0.3297 -0.8185 0.6459 1652TIP3 OH261529 10.486 9.762 9.635 0.3504 0.0017 0.0645 1652TIP3 H161530 10.517 9.773 9.545 1.2676 -1.7931 0.1206 1652TIP3 H261531 10.558 9.793 9.689 -0.2965 1.3125 0.2091 1653TIP3 OH261532 7.654 7.470 9.256 -0.4975 0.1330 -0.6221 1653TIP3 H161533 7.658 7.506 9.168 -1.2076 1.1381 -0.2580 1653TIP3 H261534 7.667 7.545 9.314 1.2824 -0.6971 0.1428 1654TIP3 OH261535 6.285 3.180 1.125 -0.4171 -0.9699 0.6326 1654TIP3 H161536 6.317 3.129 1.199 1.1623 0.0195 0.6886 1654TIP3 H261537 6.206 3.223 1.157 0.1028 -0.7618 1.6826 1655TIP3 OH261538 9.319 10.387 12.588 0.3932 0.1187 -0.2267 1655TIP3 H161539 9.343 10.401 12.496 -0.2897 -0.1810 -0.4578 1655TIP3 H261540 9.358 10.303 12.611 -0.3893 -0.3483 -0.5882 1656TIP3 OH261541 11.494 5.656 0.438 -0.5537 0.6324 0.5254 1656TIP3 H161542 11.464 5.745 0.453 -1.9042 0.1698 0.7911 1656TIP3 H261543 11.414 5.607 0.418 0.3536 -0.1668 -1.4860 1657TIP3 OH261544 11.080 9.664 13.195 0.2026 0.1571 -0.3526 1657TIP3 H161545 11.138 9.665 13.271 1.8844 -1.5517 -1.5109 1657TIP3 H261546 11.053 9.755 13.184 1.7645 0.8185 0.9088 1658TIP3 OH261547 0.683 7.408 10.235 0.5436 0.3410 0.0029 1658TIP3 H161548 0.738 7.482 10.209 1.5966 -0.6488 -0.7069 1658TIP3 H261549 0.606 7.448 10.275 0.6739 1.8334 -1.1451 1659TIP3 OH261550 3.962 10.711 10.320 0.6312 -0.5997 0.2835 1659TIP3 H161551 3.946 10.791 10.270 -1.6540 -0.2981 1.3897 1659TIP3 H261552 4.039 10.731 10.373 2.2516 -0.4475 -1.9766 1660TIP3 OH261553 9.983 9.118 0.803 -0.0953 0.9221 -0.0521 1660TIP3 H161554 9.958 9.203 0.766 -0.6775 1.5804 1.7250 1660TIP3 H261555 9.958 9.124 0.896 0.6092 -0.8951 0.3026 1661TIP3 OH261556 9.323 1.053 12.057 0.1779 0.3214 -0.5251 1661TIP3 H161557 9.389 1.057 12.126 0.5760 2.2639 -0.9578 1661TIP3 H261558 9.367 1.009 11.984 1.7041 3.0940 -1.4286 1662TIP3 OH261559 3.667 1.142 2.580 0.0457 -0.4403 -0.4938 1662TIP3 H161560 3.679 1.080 2.653 -2.0911 -1.8724 -1.2785 1662TIP3 H261561 3.594 1.197 2.607 -1.3825 -1.5839 -1.8800 1663TIP3 OH261562 1.309 6.050 10.860 -0.9033 -0.0123 0.1509 1663TIP3 H161563 1.253 6.126 10.845 -2.6540 -1.3382 -0.4176 1663TIP3 H261564 1.311 6.039 10.955 -2.2997 -0.4165 0.1453 1664TIP3 OH261565 9.953 5.263 1.260 0.4895 0.1370 0.0703 1664TIP3 H161566 9.957 5.168 1.264 0.4559 0.1002 -0.5857 1664TIP3 H261567 9.890 5.281 1.190 1.5606 0.6356 -0.7922 1665TIP3 OH261568 6.372 1.480 1.018 -0.1514 0.0152 -0.2924 1665TIP3 H161569 6.314 1.406 1.002 1.3848 -1.7894 1.9611 1665TIP3 H261570 6.316 1.547 1.056 -1.1633 -0.7842 -0.3522 1666TIP3 OH261571 9.656 6.771 11.639 0.2633 -0.1647 -0.5045 1666TIP3 H161572 9.702 6.740 11.716 -0.4659 -1.9351 -0.7356 1666TIP3 H261573 9.718 6.761 11.567 -0.2433 -2.0196 -0.7241 1667TIP3 OH261574 2.764 9.376 9.982 0.2297 -0.0694 -0.0653 1667TIP3 H161575 2.782 9.366 9.889 -1.5712 -0.2243 -0.4386 1667TIP3 H261576 2.673 9.348 9.992 0.6811 -1.0400 1.9244 1668TIP3 OH261577 8.185 2.083 2.146 0.0092 -0.8832 0.4455 1668TIP3 H161578 8.244 2.042 2.209 -1.0636 -1.5516 1.0432 1668TIP3 H261579 8.238 2.092 2.067 0.7961 -1.8566 0.8336 1669TIP3 OH261580 4.648 1.616 11.513 0.6127 -0.2235 0.2478 1669TIP3 H161581 4.697 1.630 11.595 0.8319 -0.3342 0.1356 1669TIP3 H261582 4.593 1.695 11.505 0.5549 -0.2314 0.5244 1670TIP3 OH261583 8.544 9.686 12.642 0.0366 -0.2395 -0.3018 1670TIP3 H161584 8.579 9.771 12.615 -1.5182 0.0587 -1.4928 1670TIP3 H261585 8.540 9.692 12.737 -1.5928 1.7174 -0.4083 1671TIP3 OH261586 8.148 6.142 10.215 -0.1832 -0.1931 -0.1579 1671TIP3 H161587 8.241 6.144 10.236 0.3152 0.8397 -2.2498 1671TIP3 H261588 8.144 6.149 10.120 -2.3975 -0.7137 -0.1635 1672TIP3 OH261589 2.958 2.566 10.620 1.0212 -0.3068 0.4402 1672TIP3 H161590 2.957 2.477 10.584 -0.8585 -0.7282 1.3572 1672TIP3 H261591 2.920 2.620 10.551 0.3496 -0.5708 0.5938 1673TIP3 OH261592 1.762 4.645 12.368 0.2676 -0.4394 -0.4770 1673TIP3 H161593 1.717 4.561 12.362 0.3653 -0.4396 -1.3559 1673TIP3 H261594 1.855 4.623 12.372 0.3572 -0.3578 -1.7450 1674TIP3 OH261595 8.480 10.914 0.801 -0.5881 -0.2047 0.3347 1674TIP3 H161596 8.431 10.842 0.840 0.0769 -1.1575 -0.5300 1674TIP3 H261597 8.427 10.991 0.820 -0.1667 -0.5251 3.3705 1675TIP3 OH261598 2.346 4.635 9.565 0.1629 0.7679 0.1418 1675TIP3 H161599 2.352 4.716 9.617 1.7914 -0.9285 2.8234 1675TIP3 H261600 2.315 4.569 9.627 2.7412 -1.5286 -0.8461 1676TIP3 OH261601 6.372 4.781 11.978 -0.5811 0.1083 -0.7393 1676TIP3 H161602 6.417 4.854 11.935 1.0532 -0.3124 0.1962 1676TIP3 H261603 6.371 4.804 12.071 0.1305 -1.1249 -0.4036 1677TIP3 OH261604 3.930 1.498 0.480 -0.5125 0.2402 0.8550 1677TIP3 H161605 3.922 1.592 0.498 1.1267 0.7141 -0.5851 1677TIP3 H261606 3.841 1.464 0.487 -1.0551 1.7788 1.9536 1678TIP3 OH261607 8.858 2.436 12.212 0.3889 -0.5998 0.3257 1678TIP3 H161608 8.904 2.412 12.132 0.1014 -2.8842 0.7760 1678TIP3 H261609 8.923 2.425 12.281 0.6496 1.4011 0.4353 1679TIP3 OH261610 6.648 5.464 0.257 -0.2304 -0.4215 0.2202 1679TIP3 H161611 6.581 5.532 0.254 -0.0183 -0.2010 0.4771 1679TIP3 H261612 6.635 5.420 0.341 -1.2667 -1.6196 -0.5361 1680TIP3 OH261613 6.463 10.684 0.657 0.1027 0.0690 0.8025 1680TIP3 H161614 6.466 10.778 0.643 -0.1310 0.1407 1.2256 1680TIP3 H261615 6.478 10.673 0.751 2.3331 -0.4371 0.4447 1681TIP3 OH261616 2.132 2.295 10.057 -0.2118 -0.3848 -0.3332 1681TIP3 H161617 2.069 2.293 10.129 1.2880 -1.1538 1.0393 1681TIP3 H261618 2.104 2.225 9.998 -1.1154 -0.1533 -0.1866 1682TIP3 OH261619 9.102 9.096 11.219 -0.1469 -0.0809 -0.2409 1682TIP3 H161620 9.017 9.122 11.186 -0.2993 -1.5557 -1.0976 1682TIP3 H261621 9.159 9.093 11.142 0.9218 1.6114 0.4082 1683TIP3 OH261622 9.999 4.161 0.644 -0.1101 -0.1060 1.0758 1683TIP3 H161623 9.953 4.225 0.697 1.6093 -0.0229 2.5554 1683TIP3 H261624 10.079 4.206 0.616 -0.9119 -0.1556 -1.6214 1684TIP3 OH261625 11.539 2.623 12.107 -0.0792 -0.1976 -0.1027 1684TIP3 H161626 11.596 2.609 12.183 0.2230 -0.5973 -0.3966 1684TIP3 H261627 11.572 2.703 12.066 0.3880 -0.5157 -0.3660 1685TIP3 OH261628 2.260 9.088 9.327 -0.1156 0.6259 -0.6845 1685TIP3 H161629 2.198 9.032 9.374 0.1665 -0.1111 -1.1591 1685TIP3 H261630 2.221 9.099 9.240 0.5422 -0.0887 -1.0840 1686TIP3 OH261631 7.924 11.413 1.252 0.0360 -0.0874 0.4358 1686TIP3 H161632 7.938 11.488 1.194 -0.6678 0.0543 0.4475 1686TIP3 H261633 8.012 11.377 1.266 0.1056 -0.8806 -1.7179 1687TIP3 OH261634 7.922 0.851 11.986 -0.1223 -0.1481 0.3279 1687TIP3 H161635 7.977 0.928 12.002 0.9911 -0.9023 0.2446 1687TIP3 H261636 7.855 0.882 11.925 -0.4762 1.0781 1.2774 1688TIP3 OH261637 4.434 10.005 2.606 -0.5657 0.0773 -0.1263 1688TIP3 H161638 4.419 9.925 2.555 -0.7094 -0.4802 0.7847 1688TIP3 H261639 4.493 10.057 2.551 0.9528 -1.4171 0.0175 1689TIP3 OH261640 11.005 3.255 10.940 0.0572 -0.6314 0.4775 1689TIP3 H161641 11.053 3.184 10.981 0.7453 -0.5341 -0.1501 1689TIP3 H261642 10.914 3.242 10.969 0.3504 -1.1512 1.1978 1690TIP3 OH261643 7.708 3.450 9.669 0.0608 -0.0210 0.2886 1690TIP3 H161644 7.773 3.482 9.731 1.9418 0.2352 -1.7162 1690TIP3 H261645 7.754 3.446 9.585 -3.1757 2.7514 -1.8781 1691TIP3 OH261646 8.741 5.111 12.476 0.4221 0.2431 -0.7820 1691TIP3 H161647 8.732 5.157 12.559 -0.2434 0.1578 -0.8013 1691TIP3 H261648 8.832 5.081 12.475 0.2916 -0.2206 0.1651 1692TIP3 OH261649 5.528 3.121 9.789 -0.8805 -0.5323 -0.3686 1692TIP3 H161650 5.448 3.165 9.760 -1.9714 -1.5878 0.9098 1692TIP3 H261651 5.512 3.102 9.882 1.8184 1.3641 0.6205 1693TIP3 OH261652 4.393 8.404 9.847 -0.7034 -0.1534 0.3535 1693TIP3 H161653 4.486 8.385 9.840 -0.3017 1.8616 -0.5613 1693TIP3 H261654 4.357 8.379 9.762 -0.9489 -0.7002 0.6178 1694TIP3 OH261655 2.150 6.092 12.519 0.6981 -0.1822 -0.1933 1694TIP3 H161656 2.091 6.025 12.485 2.1720 -1.7678 0.2196 1694TIP3 H261657 2.197 6.124 12.442 0.2017 0.1689 -0.3526 1695TIP3 OH261658 6.736 1.453 11.186 -0.1297 -0.1490 0.4808 1695TIP3 H161659 6.749 1.534 11.136 -0.3870 0.3820 1.2677 1695TIP3 H261660 6.809 1.450 11.247 -0.6624 0.0171 1.1401 1696TIP3 OH261661 2.796 11.603 9.701 0.1069 0.2579 0.7648 1696TIP3 H161662 2.790 11.611 9.797 1.8338 -0.9810 1.0409 1696TIP3 H261663 2.876 11.553 9.687 -0.3603 0.0126 -1.3378 1697TIP3 OH261664 2.186 11.501 10.392 0.7799 0.1570 -0.0852 1697TIP3 H161665 2.206 11.529 10.302 -0.0219 -0.6230 -0.5242 1697TIP3 H261666 2.152 11.579 10.435 -0.6271 0.1075 -1.0426 1698TIP3 OH261667 8.755 1.579 12.907 -0.7159 0.1353 -0.0671 1698TIP3 H161668 8.809 1.657 12.891 -0.0479 -0.1614 0.6626 1698TIP3 H261669 8.765 1.526 12.828 -0.9552 0.6633 -0.4557 1699TIP3 OH261670 4.012 0.555 1.034 -0.2483 -0.1109 0.2100 1699TIP3 H161671 4.081 0.502 1.076 -0.4064 -0.8162 -0.4000 1699TIP3 H261672 3.959 0.491 0.986 -0.4477 0.6044 -0.5369 1700TIP3 OH261673 5.374 0.668 10.598 -0.5846 -0.3412 -0.2116 1700TIP3 H161674 5.468 0.655 10.602 -0.3477 0.9148 -0.9570 1700TIP3 H261675 5.351 0.705 10.684 -0.1652 0.5505 -0.4644 1701TIP3 OH261676 11.443 0.209 8.801 0.8469 0.8651 -0.3473 1701TIP3 H161677 11.448 0.273 8.730 0.0084 2.2206 0.7719 1701TIP3 H261678 11.353 0.177 8.798 0.3898 1.9227 0.8819 1702TIP3 OH261679 9.932 3.252 2.412 0.5423 0.0979 0.0079 1702TIP3 H161680 9.950 3.196 2.488 -3.5318 -2.2283 -0.4143 1702TIP3 H261681 9.869 3.316 2.444 0.7508 0.7455 -0.8487 1703TIP3 OH261682 8.046 7.429 12.392 -0.3676 -0.2784 0.0914 1703TIP3 H161683 8.007 7.456 12.309 0.3889 -2.1528 -0.9532 1703TIP3 H261684 7.994 7.353 12.418 0.8972 -1.2057 0.0180 1704TIP3 OH261685 6.146 8.753 0.117 0.0276 -0.3606 0.0135 1704TIP3 H161686 6.091 8.729 0.043 -2.2815 1.4049 1.0155 1704TIP3 H261687 6.092 8.813 0.169 1.8045 -0.9312 2.7482 1705TIP3 OH261688 6.039 0.852 10.344 0.6565 -0.7709 -0.5383 1705TIP3 H161689 6.013 0.766 10.313 -0.3492 0.2055 -2.5964 1705TIP3 H261690 5.963 0.908 10.328 1.1424 0.4604 1.0711 1706TIP3 OH261691 9.907 11.409 13.624 -0.2517 -0.7870 -0.9135 1706TIP3 H161692 9.843 11.372 13.563 -1.5187 0.3702 -0.3473 1706TIP3 H261693 9.857 11.426 13.704 0.7042 0.3330 -0.5111 1707TIP3 OH261694 9.906 6.616 12.146 0.7816 0.6715 -0.5916 1707TIP3 H161695 9.945 6.551 12.088 0.9542 1.1551 -1.0335 1707TIP3 H261696 9.812 6.600 12.141 0.7954 0.7133 -1.0144 1708TIP3 OH261697 8.538 7.512 10.275 -0.0613 -0.2930 0.3657 1708TIP3 H161698 8.531 7.509 10.180 -0.5025 -0.2535 0.3969 1708TIP3 H261699 8.454 7.479 10.307 0.7062 -1.9546 0.7662 1709TIP3 OH261700 4.225 1.998 11.468 -0.0839 0.5860 -0.0687 1709TIP3 H161701 4.180 2.082 11.465 -1.6124 -0.1919 0.1238 1709TIP3 H261702 4.219 1.970 11.559 2.6806 1.3990 0.4538 1710TIP3 OH261703 8.141 2.022 13.514 0.1718 0.2631 0.0288 1710TIP3 H161704 8.051 2.027 13.544 0.7848 0.0199 2.0367 1710TIP3 H261705 8.152 1.931 13.485 0.1272 -0.0543 0.9967 1711TIP3 OH261706 10.319 0.054 1.052 -0.0548 0.0102 0.5584 1711TIP3 H161707 10.387 -0.011 1.068 0.5866 0.7133 0.7440 1711TIP3 H261708 10.254 0.008 0.999 0.0404 -0.9844 1.2720 1712TIP3 OH261709 10.441 0.637 9.620 0.2413 -0.1698 0.0584 1712TIP3 H161710 10.458 0.586 9.700 -1.2361 2.0768 1.9416 1712TIP3 H261711 10.348 0.661 9.627 0.2439 0.6253 -2.0496 1713TIP3 OH261712 3.527 3.246 3.055 0.5441 0.3195 0.5482 1713TIP3 H161713 3.520 3.340 3.070 -0.4513 0.2008 0.9205 1713TIP3 H261714 3.442 3.211 3.082 1.6076 -0.9776 2.4646 1714TIP3 OH261715 9.219 5.491 12.165 0.1216 -0.0649 0.5177 1714TIP3 H161716 9.152 5.478 12.097 1.0766 -0.3639 -0.3806 1714TIP3 H261717 9.241 5.403 12.195 1.6750 -0.1501 -0.7519 1715TIP3 OH261718 8.356 0.306 10.677 -0.5796 -0.2422 -0.0921 1715TIP3 H161719 8.387 0.216 10.690 1.2245 0.5210 1.3185 1715TIP3 H261720 8.387 0.330 10.590 -2.7060 -1.5607 -1.2842 1716TIP3 OH261721 9.891 5.653 13.063 0.2477 0.0541 0.8278 1716TIP3 H161722 9.839 5.623 13.138 -1.8221 0.5531 -0.3355 1716TIP3 H261723 9.915 5.572 13.017 1.1619 -0.2252 1.7404 1717TIP3 OH261724 5.711 1.172 0.982 -0.0666 -0.1862 -0.2043 1717TIP3 H161725 5.664 1.208 0.906 -1.3860 1.1484 1.1831 1717TIP3 H261726 5.690 1.078 0.980 -0.8643 -0.0130 -0.9720 1718TIP3 OH261727 1.133 1.880 8.696 -0.7661 -0.2073 -0.3372 1718TIP3 H161728 1.070 1.951 8.703 -0.0038 0.5627 -1.0843 1718TIP3 H261729 1.147 1.851 8.787 1.9974 3.3768 0.6295 1719TIP3 OH261730 6.901 1.441 9.607 0.8321 0.2181 0.3097 1719TIP3 H161731 6.870 1.532 9.608 -3.2242 -0.9017 -1.8616 1719TIP3 H261732 6.903 1.418 9.514 -1.4972 -2.7460 0.8468 1720TIP3 OH261733 10.293 7.685 12.559 -0.3432 -0.2570 -0.6531 1720TIP3 H161734 10.205 7.724 12.561 -0.7537 -1.1707 -0.0824 1720TIP3 H261735 10.316 7.683 12.466 -0.2411 1.4523 -0.7016 1721TIP3 OH261736 2.002 4.443 0.633 -0.2958 -0.2246 0.2071 1721TIP3 H161737 2.006 4.349 0.615 -1.0830 -0.3105 0.4390 1721TIP3 H261738 2.050 4.483 0.561 -0.6710 -0.7575 -0.3610 1722TIP3 OH261739 10.392 10.724 9.660 0.3467 0.2790 0.0758 1722TIP3 H161740 10.377 10.643 9.708 -1.1982 0.3723 -0.1787 1722TIP3 H261741 10.424 10.785 9.727 -0.2072 -0.0454 0.6532 1723TIP3 OH261742 5.187 7.687 11.804 -0.6834 0.2793 0.0913 1723TIP3 H161743 5.117 7.666 11.865 -0.6776 0.4086 0.1422 1723TIP3 H261744 5.202 7.781 11.815 -0.5523 0.2666 0.0297 1724TIP3 OH261745 5.072 10.950 9.248 0.4582 0.5061 0.3350 1724TIP3 H161746 5.024 10.891 9.305 1.5685 -0.7795 -0.0083 1724TIP3 H261747 5.120 10.892 9.188 2.4052 1.6930 0.6455 1725TIP3 OH261748 1.895 9.095 13.374 -0.5239 0.1490 0.6720 1725TIP3 H161749 1.967 9.037 13.399 -0.3995 0.8010 1.8739 1725TIP3 H261750 1.932 9.151 13.306 -1.2240 -2.4561 -2.0591 1726TIP3 OH261751 5.096 10.281 3.706 -0.4573 -0.8067 0.0361 1726TIP3 H161752 5.102 10.298 3.800 0.3604 -0.4090 -0.0815 1726TIP3 H261753 5.003 10.291 3.686 -0.5152 -0.0046 0.6437 1727TIP3 OH261754 4.548 1.127 11.191 -0.1998 -0.1286 0.1451 1727TIP3 H161755 4.616 1.116 11.124 -0.4263 1.2413 -0.3396 1727TIP3 H261756 4.594 1.114 11.274 0.5500 0.2818 -0.1963 1728TIP3 OH261757 0.624 7.234 11.430 0.2166 0.0342 0.6260 1728TIP3 H161758 0.716 7.246 11.403 0.1070 1.3563 0.7522 1728TIP3 H261759 0.574 7.249 11.349 0.0385 1.0372 0.9080 1729TIP3 OH261760 3.218 5.010 10.666 0.0184 -0.1912 0.3330 1729TIP3 H161761 3.274 4.945 10.707 -1.9708 -2.0569 0.3009 1729TIP3 H261762 3.264 5.036 10.586 1.7879 0.0139 1.3749 1730TIP3 OH261763 3.846 7.373 10.356 0.3155 0.1286 -0.7859 1730TIP3 H161764 3.924 7.358 10.410 0.5849 1.4845 -0.7574 1730TIP3 H261765 3.774 7.381 10.420 0.3480 0.0618 -0.7401 1731TIP3 OH261766 11.298 10.378 9.953 -0.0588 -0.1423 -0.5119 1731TIP3 H161767 11.388 10.354 9.976 -0.4018 -0.8001 0.1806 1731TIP3 H261768 11.271 10.438 10.023 -0.4763 -0.6878 -0.2056 1732TIP3 OH261769 1.400 0.591 10.119 0.0536 0.0577 0.4402 1732TIP3 H161770 1.326 0.615 10.175 0.2710 -0.5340 0.9979 1732TIP3 H261771 1.424 0.503 10.148 0.4446 -0.0881 -0.3042 1733TIP3 OH261772 8.006 8.684 9.237 0.3811 -0.0310 0.4533 1733TIP3 H161773 8.048 8.605 9.271 -1.5427 -0.5685 1.7458 1733TIP3 H261774 7.937 8.704 9.301 -1.5865 0.5552 -1.7023 1734TIP3 OH261775 6.048 11.579 12.903 -0.1508 -0.0730 0.3174 1734TIP3 H161776 6.133 11.611 12.872 -0.0988 -0.7487 -0.2803 1734TIP3 H261777 5.984 11.633 12.857 -0.0505 0.0354 0.3036 1735TIP3 OH261778 4.248 1.607 3.531 -0.3821 0.7478 -0.4956 1735TIP3 H161779 4.234 1.512 3.528 -4.3842 1.1653 -3.2532 1735TIP3 H261780 4.288 1.628 3.446 1.3243 1.5063 0.4580 1736TIP3 OH261781 1.972 2.739 0.229 0.0621 0.1204 0.2672 1736TIP3 H161782 2.020 2.798 0.286 -0.9735 0.5193 0.7578 1736TIP3 H261783 1.914 2.690 0.289 0.7468 -1.2483 -0.1455 1737TIP3 OH261784 6.212 10.097 11.228 -0.3488 -0.4962 -0.5379 1737TIP3 H161785 6.285 10.071 11.284 -0.8623 0.9662 0.8949 1737TIP3 H261786 6.179 10.014 11.193 1.9929 -1.1892 -1.2876 1738TIP3 OH261787 0.337 5.367 4.120 -0.7960 0.2698 0.4569 1738TIP3 H161788 0.397 5.374 4.194 -0.1290 2.8619 -0.2338 1738TIP3 H261789 0.369 5.432 4.057 -3.9106 1.2376 -0.2613 1739TIP3 OH261790 8.394 10.622 12.965 0.2818 0.0769 -0.5228 1739TIP3 H161791 8.466 10.586 13.016 -0.1532 2.6742 2.2484 1739TIP3 H261792 8.435 10.689 12.911 0.2758 -0.2529 -0.9383 1740TIP3 OH261793 2.944 7.232 2.623 -0.4937 -0.1657 0.0521 1740TIP3 H161794 2.852 7.239 2.649 0.0118 0.4339 1.8702 1740TIP3 H261795 2.980 7.318 2.643 0.8358 -0.9162 1.0848 1741TIP3 OH261796 7.453 2.570 3.857 0.0993 -0.4529 -0.5992 1741TIP3 H161797 7.447 2.477 3.834 -1.9900 0.1039 -2.6382 1741TIP3 H261798 7.364 2.603 3.845 0.8018 1.8478 0.0823 1742TIP3 OH261799 7.527 3.360 11.538 -0.8337 1.0091 0.0502 1742TIP3 H161800 7.515 3.432 11.600 1.2131 0.3124 1.3735 1742TIP3 H261801 7.484 3.285 11.581 -0.1697 0.7257 0.2287 1743TIP3 OH261802 9.787 4.022 0.397 -0.0874 -0.3226 -0.1813 1743TIP3 H161803 9.871 4.040 0.356 0.2677 0.2807 0.7797 1743TIP3 H261804 9.808 3.975 0.478 -0.7712 -1.4492 -0.6297 1744TIP3 OH261805 11.458 7.196 9.552 0.4465 -0.0811 -0.3076 1744TIP3 H161806 11.510 7.266 9.592 0.2897 -0.4721 0.6110 1744TIP3 H261807 11.516 7.119 9.554 -0.5344 -0.8514 1.8809 1745TIP3 OH261808 9.838 4.544 10.247 0.0657 0.7342 -0.3528 1745TIP3 H161809 9.773 4.484 10.211 1.4781 -0.3909 -1.1214 1745TIP3 H261810 9.788 4.623 10.269 -1.5030 0.0048 -1.1386 1746TIP3 OH261811 7.800 0.717 4.690 -0.7425 0.3650 0.4655 1746TIP3 H161812 7.880 0.770 4.693 -1.1694 0.9938 0.9828 1746TIP3 H261813 7.794 0.679 4.778 -1.5074 1.0793 0.7368 1747TIP3 OH261814 2.689 4.744 8.516 -0.0475 0.4854 -0.3226 1747TIP3 H161815 2.658 4.668 8.466 -1.6330 0.9782 -0.1425 1747TIP3 H261816 2.609 4.781 8.555 0.9623 0.9522 1.4028 1748TIP3 OH261817 2.233 6.747 10.654 -0.0658 0.7940 -0.2057 1748TIP3 H161818 2.193 6.828 10.687 -1.5994 -0.1513 0.3222 1748TIP3 H261819 2.275 6.708 10.731 -1.3749 -0.0887 0.0767 1749TIP3 OH261820 0.690 1.839 0.452 0.2764 -0.3320 -0.0867 1749TIP3 H161821 0.618 1.876 0.503 0.1561 -1.5331 0.6605 1749TIP3 H261822 0.657 1.755 0.421 0.5448 0.1431 -1.7305 1750TIP3 OH261823 10.970 1.114 9.605 -0.3182 0.2206 -0.8609 1750TIP3 H161824 11.016 1.183 9.651 0.3388 -0.7977 0.0517 1750TIP3 H261825 10.985 1.133 9.512 0.0958 1.1162 -0.6225 1751TIP3 OH261826 5.561 11.286 0.112 -0.0033 -0.3910 -0.2752 1751TIP3 H161827 5.511 11.259 0.035 -2.3907 0.2140 0.9427 1751TIP3 H261828 5.638 11.329 0.077 -1.7716 1.2993 -2.4100 1752TIP3 OH261829 11.447 3.083 8.911 -0.8932 -0.0145 -0.4703 1752TIP3 H161830 11.450 3.024 8.987 -0.2094 0.5948 -0.0065 1752TIP3 H261831 11.493 3.035 8.842 -0.1460 0.0530 -0.0315 1753TIP3 OH261832 0.846 2.921 10.610 -0.5849 0.3300 -0.0933 1753TIP3 H161833 0.798 2.957 10.684 -0.9757 1.9897 -1.0982 1753TIP3 H261834 0.865 2.997 10.555 1.9655 -0.4805 -0.4484 1754TIP3 OH261835 0.054 11.163 2.637 -0.7337 -0.0305 0.1078 1754TIP3 H161836 0.020 11.074 2.622 -0.4570 -0.2023 0.4834 1754TIP3 H261837 0.121 11.152 2.705 -1.1979 0.5762 0.6685 1755TIP3 OH261838 0.404 10.708 10.945 0.1064 0.0766 0.5095 1755TIP3 H161839 0.420 10.801 10.961 1.7294 0.0565 -0.8106 1755TIP3 H261840 0.313 10.695 10.972 0.3607 1.6407 2.3912 1756TIP3 OH261841 8.600 11.004 2.953 0.0280 0.0696 -0.2783 1756TIP3 H161842 8.680 10.971 2.993 2.2442 -0.5031 -4.6690 1756TIP3 H261843 8.609 11.099 2.956 0.8567 0.0078 -0.6699 1757TIP3 OH261844 9.428 6.946 13.555 0.5469 0.0601 -0.3146 1757TIP3 H161845 9.377 7.013 13.509 0.1692 -0.2022 -0.2765 1757TIP3 H261846 9.515 6.984 13.562 0.0962 0.9648 0.5771 1758TIP3 OH261847 3.339 5.096 13.182 -0.2601 0.6162 -0.0772 1758TIP3 H161848 3.335 5.113 13.088 1.3472 0.5985 -0.1679 1758TIP3 H261849 3.431 5.108 13.206 -0.4834 -0.1949 1.3451 1759TIP3 OH261850 7.499 10.011 10.647 -0.2255 -0.0212 0.3676 1759TIP3 H161851 7.550 10.020 10.566 -1.0686 1.4852 -0.0385 1759TIP3 H261852 7.565 9.995 10.714 0.8169 1.6519 -0.1768 1760TIP3 OH261853 6.681 11.110 3.284 0.1065 0.1727 0.3581 1760TIP3 H161854 6.753 11.097 3.223 -1.7104 0.7808 -2.0636 1760TIP3 H261855 6.684 11.033 3.341 2.1482 -0.2147 -0.1782 1761TIP3 OH261856 8.268 2.644 13.544 -0.4298 0.6683 -0.7693 1761TIP3 H161857 8.192 2.598 13.507 0.4518 0.1938 -2.0752 1761TIP3 H261858 8.284 2.600 13.627 0.4185 -1.5400 -1.9993 1762TIP3 OH261859 4.754 8.191 12.034 -0.0347 -0.4597 -0.0470 1762TIP3 H161860 4.749 8.194 12.129 0.6136 -0.8367 -0.0030 1762TIP3 H261861 4.662 8.194 12.005 -0.2572 -0.9716 0.6010 1763TIP3 OH261862 10.104 10.935 9.282 -0.0349 0.7803 -0.4557 1763TIP3 H161863 10.123 10.909 9.192 0.3404 -0.5793 -0.0054 1763TIP3 H261864 10.174 10.997 9.304 1.0528 -0.4161 -0.4457 1764TIP3 OH261865 3.716 10.616 10.495 -0.0056 -0.5297 -0.1299 1764TIP3 H161866 3.772 10.545 10.527 -2.4511 -2.4621 0.2652 1764TIP3 H261867 3.764 10.654 10.422 1.7948 -2.0709 0.1758 1765TIP3 OH261868 5.865 2.290 11.932 0.1411 0.4834 0.3353 1765TIP3 H161869 5.818 2.288 11.849 0.2192 -0.0930 0.2995 1765TIP3 H261870 5.957 2.301 11.908 0.1454 0.4823 0.3510 1766TIP3 OH261871 10.584 2.647 5.054 0.3921 0.1491 -0.4578 1766TIP3 H161872 10.624 2.716 5.108 -1.4080 0.8446 0.0593 1766TIP3 H261873 10.507 2.620 5.104 -0.9506 0.3332 -2.3493 1767TIP3 OH261874 6.926 2.802 0.654 0.2951 0.8904 0.4677 1767TIP3 H161875 6.944 2.798 0.560 -0.6632 -0.1689 0.3149 1767TIP3 H261876 6.832 2.786 0.662 0.3982 0.7370 1.6279 1768TIP3 OH261877 0.601 4.147 11.973 -0.2042 -0.3056 -0.3256 1768TIP3 H161878 0.556 4.153 11.888 -0.2178 0.1828 -0.2886 1768TIP3 H261879 0.538 4.182 12.036 -0.6445 -1.7450 0.0714 1769TIP3 OH261880 10.276 1.284 11.355 0.1479 -0.1247 0.1553 1769TIP3 H161881 10.212 1.215 11.339 0.5255 -0.2215 -1.0832 1769TIP3 H261882 10.253 1.353 11.293 1.9674 -0.6773 -1.2291 1770TIP3 OH261883 5.141 6.983 2.759 -1.2026 -0.2293 -0.4539 1770TIP3 H161884 5.081 6.938 2.818 -0.7718 -0.0814 0.1021 1770TIP3 H261885 5.211 7.015 2.815 -0.0597 -1.2976 -1.2311 1771TIP3 OH261886 10.688 4.169 0.704 -0.2094 0.1891 0.0971 1771TIP3 H161887 10.653 4.180 0.792 5.0293 2.5809 2.3040 1771TIP3 H261888 10.752 4.098 0.712 0.7004 0.7432 -1.6626 1772TIP3 OH261889 11.287 1.010 4.151 -0.5449 -0.1432 -0.1202 1772TIP3 H161890 11.373 1.017 4.110 -1.0209 -1.3121 -1.3609 1772TIP3 H261891 11.225 1.021 4.080 -1.4158 -0.4709 0.5675 1773TIP3 OH261892 2.073 4.045 11.121 -0.0270 -0.3317 -0.7743 1773TIP3 H161893 2.030 4.128 11.141 0.4358 -0.0573 -0.9031 1773TIP3 H261894 2.162 4.070 11.093 0.2813 -0.8978 -0.3153 1774TIP3 OH261895 2.435 2.949 10.589 0.4009 0.2070 0.1298 1774TIP3 H161896 2.405 3.040 10.585 -0.2167 -0.0142 -0.3255 1774TIP3 H261897 2.360 2.897 10.561 0.5067 -0.4966 1.0901 1775TIP3 OH261898 8.860 8.963 1.589 -0.3835 -0.2142 0.2079 1775TIP3 H161899 8.886 9.051 1.563 -1.3000 0.2778 0.9078 1775TIP3 H261900 8.829 8.972 1.679 0.1273 -1.3739 0.5233 1776TIP3 OH261901 3.473 10.109 1.481 -0.2202 0.1646 0.2305 1776TIP3 H161902 3.560 10.119 1.441 -0.8255 -2.0297 -1.8275 1776TIP3 H261903 3.418 10.170 1.432 0.0015 1.1627 1.1803 1777TIP3 OH261904 9.042 10.963 11.316 0.4302 -0.2240 -0.2859 1777TIP3 H161905 9.134 10.947 11.294 0.3381 -0.4399 -0.5222 1777TIP3 H261906 8.993 10.917 11.248 0.1483 0.0455 -0.2646 1778TIP3 OH261907 9.587 6.809 10.543 -0.0708 0.1952 -0.0609 1778TIP3 H161908 9.512 6.802 10.484 -0.0122 0.1630 -0.1322 1778TIP3 H261909 9.658 6.842 10.487 -0.1239 0.5542 0.0817 1779TIP3 OH261910 6.788 2.215 12.392 0.6338 0.7662 0.3948 1779TIP3 H161911 6.824 2.216 12.481 1.5880 1.8046 0.0190 1779TIP3 H261912 6.823 2.135 12.353 0.5862 0.5432 0.7988 1780TIP3 OH261913 5.048 4.458 10.732 0.0171 -0.4141 0.2454 1780TIP3 H161914 5.101 4.408 10.670 -1.6512 0.4557 -2.0202 1780TIP3 H261915 5.094 4.542 10.740 0.8536 -0.9328 1.1705 1781TIP3 OH261916 6.424 0.545 11.169 0.0795 0.4257 0.3093 1781TIP3 H161917 6.362 0.561 11.241 -0.8953 -0.5642 -0.2751 1781TIP3 H261918 6.503 0.513 11.212 -1.0194 -1.6783 0.8875 1782TIP3 OH261919 2.027 10.682 0.081 -0.2372 0.1266 0.2640 1782TIP3 H161920 1.999 10.602 0.124 -1.6706 0.1484 -0.5989 1782TIP3 H261921 1.956 10.745 0.097 0.8133 1.2168 0.8500 1783TIP3 OH261922 8.594 0.016 9.666 -0.7009 -0.4074 -0.1492 1783TIP3 H161923 8.603 0.096 9.615 -1.7032 0.0933 0.4133 1783TIP3 H261924 8.604 -0.055 9.602 -1.2832 0.1905 -0.9254 1784TIP3 OH261925 0.418 4.108 10.787 0.4594 0.3590 0.1939 1784TIP3 H161926 0.325 4.129 10.777 0.1853 0.0531 1.8949 1784TIP3 H261927 0.425 4.067 10.873 1.7691 -2.0339 -0.9574 1785TIP3 OH261928 11.276 0.227 9.720 0.2621 -0.5421 0.1048 1785TIP3 H161929 11.191 0.272 9.719 -0.1437 -1.1996 1.6758 1785TIP3 H261930 11.254 0.135 9.738 1.1267 -1.3046 -2.3612 1786TIP3 OH261931 8.999 1.539 11.525 0.0223 0.1412 -0.1237 1786TIP3 H161932 9.001 1.632 11.546 -0.8112 -0.0463 0.8768 1786TIP3 H261933 8.954 1.499 11.599 -0.1035 -0.9920 -0.7895 1787TIP3 OH261934 7.578 10.775 11.017 0.4123 0.6268 -0.0472 1787TIP3 H161935 7.647 10.760 10.952 -1.2287 1.1567 -2.0122 1787TIP3 H261936 7.565 10.689 11.057 1.2484 0.2095 -0.6197 1788TIP3 OH261937 7.365 0.288 9.451 0.0761 -0.3688 -0.4579 1788TIP3 H161938 7.424 0.347 9.404 -1.7750 0.4269 -1.9311 1788TIP3 H261939 7.411 0.204 9.453 2.0209 0.6646 0.1455 1789TIP3 OH261940 2.945 4.362 10.504 -0.1669 -0.2773 0.3189 1789TIP3 H161941 2.889 4.379 10.580 -0.3946 0.9343 -0.1012 1789TIP3 H261942 2.897 4.400 10.430 1.1794 0.7750 -0.0537 1790TIP3 OH261943 0.358 7.748 1.505 -0.0610 0.4098 -0.1302 1790TIP3 H161944 0.412 7.674 1.534 -0.7701 -0.5854 -1.2707 1790TIP3 H261945 0.304 7.769 1.582 -0.9181 -1.2711 -0.2148 1791TIP3 OH261946 6.612 9.757 9.532 0.3533 0.2664 0.2806 1791TIP3 H161947 6.680 9.824 9.538 -1.4866 2.1482 2.3836 1791TIP3 H261948 6.635 9.693 9.600 -0.1016 1.1132 1.2739 1792TIP3 OH261949 0.721 8.581 9.860 0.5615 0.0905 0.1258 1792TIP3 H161950 0.723 8.642 9.786 0.9003 -1.0197 -0.8270 1792TIP3 H261951 0.636 8.596 9.902 -0.1261 -0.0074 -1.1675 1793TIP3 OH261952 6.213 7.792 9.581 -0.0494 0.6806 0.4544 1793TIP3 H161953 6.235 7.849 9.655 -2.3958 -0.5083 2.1867 1793TIP3 H261954 6.121 7.809 9.564 -0.4965 -1.6878 0.1961 1794TIP3 OH261955 11.513 1.023 9.009 0.4478 0.0479 1.0109 1794TIP3 H161956 11.475 1.094 8.956 -0.3431 -1.1163 -0.0339 1794TIP3 H261957 11.556 1.068 9.082 2.2495 1.8173 -0.9720 1795TIP3 OH261958 9.804 9.990 9.160 -0.0591 0.2625 -0.2376 1795TIP3 H161959 9.810 10.011 9.253 0.7377 0.1916 -0.2658 1795TIP3 H261960 9.769 10.070 9.120 1.4317 1.0206 -0.1221 1796TIP3 OH261961 8.370 6.034 9.571 0.3080 -0.4785 0.6534 1796TIP3 H161962 8.443 6.082 9.533 0.1068 0.2372 1.1440 1796TIP3 H261963 8.406 5.996 9.651 -0.0239 0.4638 1.2683 1797TIP3 OH261964 10.058 4.263 10.477 -0.0244 -0.0177 0.7160 1797TIP3 H161965 10.069 4.215 10.395 0.8179 -1.2475 1.5161 1797TIP3 H261966 9.979 4.227 10.516 0.0595 -0.0604 0.8484 1798TIP3 OH261967 4.822 11.491 11.946 -0.2000 0.0129 0.6940 1798TIP3 H161968 4.751 11.548 11.917 0.9367 1.1314 0.0145 1798TIP3 H261969 4.893 11.551 11.971 1.7194 -1.0425 -1.7869 1799TIP3 OH261970 10.505 2.388 0.080 -0.4668 0.0995 -0.3184 1799TIP3 H161971 10.558 2.460 0.045 -2.1837 2.0465 0.8709 1799TIP3 H261972 10.568 2.316 0.091 1.9786 2.2485 1.0239 1800TIP3 OH261973 10.323 9.612 12.704 -0.0355 0.1769 0.2611 1800TIP3 H161974 10.378 9.541 12.670 -2.7609 -0.4938 -3.2913 1800TIP3 H261975 10.359 9.691 12.663 -0.2887 0.0751 -0.1578 1801TIP3 OH261976 0.118 11.499 9.890 0.0915 0.8901 -0.2419 1801TIP3 H161977 0.189 11.502 9.826 -0.0271 1.1568 -0.3643 1801TIP3 H261978 0.075 11.584 9.883 -2.3426 -0.3705 -2.5417 1802TIP3 OH261979 10.606 9.009 12.947 0.4916 -0.4789 0.6197 1802TIP3 H161980 10.523 9.050 12.922 1.0341 -0.1516 -0.7554 1802TIP3 H261981 10.580 8.933 12.999 -0.7290 -1.0683 -0.7741 1803TIP3 OH261982 2.266 5.415 10.655 -0.3046 -0.0640 0.2527 1803TIP3 H161983 2.260 5.330 10.611 -0.6933 0.2863 -0.3905 1803TIP3 H261984 2.356 5.445 10.636 -0.3724 -0.0504 -0.0585 1804TIP3 OH261985 7.527 1.054 12.567 0.8287 0.2711 0.4365 1804TIP3 H161986 7.539 1.130 12.511 -0.0168 0.1921 0.1388 1804TIP3 H261987 7.523 0.980 12.507 0.1319 0.1632 0.6145 1805TIP3 OH261988 7.299 1.166 2.389 -0.6786 0.3802 0.3812 1805TIP3 H161989 7.228 1.188 2.329 0.6205 -0.1407 -1.4230 1805TIP3 H261990 7.368 1.228 2.368 1.1975 -2.1031 -1.3641 1806TIP3 OH261991 8.052 0.306 3.498 -0.1431 -0.6347 0.7383 1806TIP3 H161992 8.096 0.313 3.582 1.7464 -2.3532 -0.0233 1806TIP3 H261993 8.024 0.215 3.492 -0.6103 -0.4483 -0.3438 1807TIP3 OH261994 7.931 4.713 1.705 -0.3332 -0.1598 0.8730 1807TIP3 H161995 7.969 4.761 1.631 -0.5832 -2.3571 -0.8120 1807TIP3 H261996 7.836 4.726 1.695 -0.5757 -2.5877 -0.9249 1808TIP3 OH261997 9.290 6.381 4.435 -0.4826 -0.1098 -0.0260 1808TIP3 H161998 9.351 6.451 4.456 -0.7747 0.1037 0.1133 1808TIP3 H261999 9.277 6.334 4.517 0.4143 -0.8924 -0.3083 1809TIP3 OH262000 11.391 5.963 0.827 0.4870 0.5272 -0.3376 1809TIP3 H162001 11.338 5.883 0.832 2.6615 -0.9663 0.1248 1809TIP3 H262002 11.336 6.025 0.778 -1.5100 -1.0207 -0.1984 1810TIP3 OH262003 10.707 1.982 10.726 0.0478 0.9244 -0.0375 1810TIP3 H162004 10.660 2.022 10.799 -3.5857 0.0063 -1.6562 1810TIP3 H262005 10.700 1.888 10.742 1.0456 0.7445 -0.5554 1811TIP3 OH262006 2.956 1.692 10.058 0.3455 0.8030 -0.3522 1811TIP3 H162007 3.050 1.699 10.045 0.1007 3.0018 -1.3222 1811TIP3 H262008 2.918 1.756 9.998 -1.8936 -1.0589 -1.0909 1812TIP3 OH262009 2.534 3.503 10.883 0.6629 0.2373 0.4516 1812TIP3 H162010 2.605 3.439 10.878 1.0979 0.7858 -0.7879 1812TIP3 H262011 2.570 3.583 10.845 -0.6557 0.4880 -0.3508 1813TIP3 OH262012 3.186 9.000 9.607 0.1183 0.2801 -0.2122 1813TIP3 H162013 3.204 8.908 9.585 1.5218 0.6285 -0.6227 1813TIP3 H262014 3.273 9.038 9.620 -0.3895 1.8682 -1.3251 1814TIP3 OH262015 8.722 4.033 0.220 -0.1494 0.6063 0.0021 1814TIP3 H162016 8.703 4.008 0.129 -0.3945 0.2558 0.1509 1814TIP3 H262017 8.782 4.107 0.211 1.4885 -0.7183 -0.4381 1815TIP3 OH262018 0.582 7.330 9.990 0.1948 -0.1091 -0.3566 1815TIP3 H162019 0.626 7.338 10.075 -1.7391 -0.2947 0.7239 1815TIP3 H262020 0.504 7.386 9.998 0.7702 1.1250 -2.6117 1816TIP3 OH262021 10.780 5.626 4.096 0.4103 -0.1131 -0.2451 1816TIP3 H162022 10.835 5.548 4.096 1.0635 0.3444 0.1519 1816TIP3 H262023 10.725 5.617 4.174 0.5065 -0.1600 -0.1834 1817TIP3 OH262024 7.877 2.236 11.538 -0.3598 0.1655 0.2941 1817TIP3 H162025 7.808 2.258 11.602 -1.2647 -0.6096 -0.3883 1817TIP3 H262026 7.834 2.244 11.453 0.8556 1.2391 -0.2356 1818TIP3 OH262027 5.566 0.197 10.141 -0.3646 -0.0182 -0.3348 1818TIP3 H162028 5.625 0.174 10.212 -2.9907 -2.4148 1.2808 1818TIP3 H262029 5.546 0.289 10.154 0.7323 0.0748 0.8117 1819TIP3 OH262030 6.678 1.393 13.507 0.0865 -0.2040 0.6836 1819TIP3 H162031 6.711 1.349 13.429 -1.0676 -0.8410 0.5426 1819TIP3 H262032 6.694 1.486 13.490 0.8140 -0.4138 0.1604 1820TIP3 OH262033 2.223 11.051 3.556 0.1734 0.2103 0.2939 1820TIP3 H162034 2.289 11.118 3.538 -1.1851 1.5900 0.2307 1820TIP3 H262035 2.172 11.045 3.475 -0.7568 0.3374 0.8551 1821TIP3 OH262036 1.524 3.252 12.442 0.8010 0.4173 -0.2256 1821TIP3 H162037 1.446 3.229 12.493 -0.7453 0.3826 -2.4461 1821TIP3 H262038 1.557 3.168 12.410 0.8291 0.5379 -0.5190 1822TIP3 OH262039 9.838 8.121 8.252 0.4510 0.1846 0.0568 1822TIP3 H162040 9.800 8.131 8.340 0.8166 0.4484 0.1835 1822TIP3 H262041 9.798 8.191 8.201 1.0983 0.7459 0.3046 1823TIP3 OH262042 7.288 9.063 1.079 -0.0229 0.0886 0.3098 1823TIP3 H162043 7.286 9.159 1.077 -0.1845 0.0683 -0.9219 1823TIP3 H262044 7.381 9.041 1.069 0.0748 0.1059 1.0709 1824TIP3 OH262045 4.538 8.976 12.399 0.5050 0.3018 -0.1380 1824TIP3 H162046 4.553 9.043 12.465 -0.7036 -0.6040 1.1250 1824TIP3 H262047 4.443 8.967 12.395 0.6224 -0.9569 -0.6744 1825TIP3 OH262048 7.741 2.690 13.029 -0.1768 0.0864 -0.3434 1825TIP3 H162049 7.777 2.614 12.983 -1.6563 -1.7977 1.4154 1825TIP3 H262050 7.674 2.724 12.970 -0.7801 -1.1569 -0.4084 1826TIP3 OH262051 6.544 11.305 0.909 -0.3058 0.3350 -0.4173 1826TIP3 H162052 6.485 11.314 0.834 -1.6341 -0.6365 0.4743 1826TIP3 H262053 6.625 11.270 0.871 -0.7011 0.5442 -1.4914 1827TIP3 OH262054 9.028 1.546 13.598 -0.3804 -0.1440 0.2308 1827TIP3 H162055 8.977 1.602 13.540 0.9523 0.4524 -0.3889 1827TIP3 H262056 9.055 1.472 13.543 -1.0470 -0.7663 0.7115 1828TIP3 OH262057 5.781 6.060 10.106 -0.0949 0.0870 -0.4399 1828TIP3 H162058 5.781 6.155 10.112 1.9784 0.2377 -1.7152 1828TIP3 H262059 5.870 6.035 10.133 -1.1633 -1.7007 1.8465 1829TIP3 OH262060 6.768 5.055 10.084 -0.4343 -0.2594 0.0588 1829TIP3 H162061 6.851 5.070 10.039 -0.4997 0.9539 0.3106 1829TIP3 H262062 6.702 5.090 10.024 -0.7296 -0.7840 0.0713 1830TIP3 OH262063 3.415 7.206 11.275 0.1333 -0.0011 0.2808 1830TIP3 H162064 3.393 7.116 11.253 -2.3971 0.9019 -1.2608 1830TIP3 H262065 3.397 7.213 11.369 1.9177 -1.4572 0.7808 1831TIP3 OH262066 6.289 8.854 11.642 -0.3030 -0.1942 -0.5556 1831TIP3 H162067 6.363 8.911 11.660 -0.0818 -0.4496 -0.6468 1831TIP3 H262068 6.257 8.828 11.728 0.3932 -0.9524 -0.5118 1832TIP3 OH262069 8.979 6.812 8.395 -0.3500 -0.0182 -0.0534 1832TIP3 H162070 8.888 6.832 8.417 0.4977 2.6165 1.5657 1832TIP3 H262071 9.010 6.758 8.468 -0.4229 -0.3322 -0.2533 1833TIP3 OH262072 10.525 3.320 9.877 -0.6922 -0.4404 -0.1482 1833TIP3 H162073 10.500 3.352 9.790 -3.8191 -1.3693 0.2734 1833TIP3 H262074 10.561 3.233 9.860 -0.4251 -0.2498 -0.5839 1834TIP3 OH262075 1.771 8.638 10.950 0.1236 -0.3284 1.0244 1834TIP3 H162076 1.812 8.721 10.975 0.1511 -0.1973 0.5565 1834TIP3 H262077 1.678 8.649 10.968 0.2205 -0.4462 1.6162 1835TIP3 OH262078 7.839 5.879 10.039 -0.0726 -0.1037 -0.3190 1835TIP3 H162079 7.903 5.879 10.110 1.8552 2.2335 -1.8696 1835TIP3 H262080 7.871 5.812 9.978 0.0023 -0.0305 -0.3612 1836TIP3 OH262081 8.655 10.985 9.192 0.2445 -0.3271 -0.5612 1836TIP3 H162082 8.619 11.054 9.136 -0.0051 1.9542 2.2203 1836TIP3 H262083 8.732 11.025 9.232 0.4626 -1.9087 0.6597 1837TIP3 OH262084 1.804 2.372 10.590 -0.1710 -0.0927 -0.6066 1837TIP3 H162085 1.823 2.422 10.511 0.5790 -0.5541 -0.7191 1837TIP3 H262086 1.888 2.361 10.634 -0.6897 0.9388 0.7472 1838TIP3 OH262087 9.411 4.122 11.718 0.2779 -0.0852 -0.4571 1838TIP3 H162088 9.466 4.166 11.653 1.6170 -0.8328 0.1389 1838TIP3 H262089 9.338 4.183 11.732 0.5149 0.5623 -1.8602 1839TIP3 OH262090 9.534 6.362 8.588 -0.0049 -0.6313 -0.3190 1839TIP3 H162091 9.589 6.364 8.509 -1.6285 1.1081 -1.4948 1839TIP3 H262092 9.583 6.412 8.653 0.4860 -0.4186 -0.8489 1840TIP3 OH262093 4.337 4.173 11.524 -0.0380 0.9066 -0.1559 1840TIP3 H162094 4.339 4.161 11.619 0.8078 -0.6776 -0.3444 1840TIP3 H262095 4.425 4.203 11.501 0.8016 -1.7402 -0.7364 1841TIP3 OH262096 0.868 10.765 13.346 -0.6316 0.3141 -0.3220 1841TIP3 H162097 0.870 10.677 13.311 -0.3289 0.3110 -0.2914 1841TIP3 H262098 0.860 10.754 13.441 -1.6110 0.3230 -0.3883 1842TIP3 OH262099 8.443 0.561 13.454 -0.0097 0.5334 0.1742 1842TIP3 H162100 8.481 0.645 13.428 0.2432 0.5389 0.5472 1842TIP3 H262101 8.506 0.496 13.425 -0.7532 0.3792 -1.1584 1843TIP3 OH262102 7.142 3.296 8.562 -0.1273 0.3249 0.0439 1843TIP3 H162103 7.178 3.220 8.608 0.3194 2.0628 2.8622 1843TIP3 H262104 7.206 3.316 8.495 0.6200 -0.7593 0.4026 1844TIP3 OH262105 0.178 4.274 10.556 0.3581 0.5906 -0.1970 1844TIP3 H162106 0.171 4.178 10.561 0.9547 0.5946 1.2422 1844TIP3 H262107 0.110 4.306 10.614 2.3223 0.9251 2.0467 1845TIP3 OH262108 2.323 10.095 11.682 -0.4052 -0.1438 -0.0356 1845TIP3 H162109 2.393 10.153 11.710 0.8995 -1.7405 0.1570 1845TIP3 H262110 2.253 10.108 11.746 0.2958 0.4125 0.6270 1846TIP3 OH262111 3.172 9.277 9.901 0.0809 1.0855 -0.4450 1846TIP3 H162112 3.266 9.289 9.895 0.1159 1.2964 0.4619 1846TIP3 H262113 3.141 9.284 9.810 0.9092 1.1850 -0.7230 1847TIP3 OH262114 11.027 10.871 10.749 0.1043 0.4806 0.0186 1847TIP3 H162115 10.937 10.905 10.754 -0.2236 -0.3572 0.0484 1847TIP3 H262116 11.054 10.862 10.841 -0.3830 -0.7766 0.0548 1848TIP3 OH262117 4.162 0.343 11.145 -0.5280 0.3652 0.1316 1848TIP3 H162118 4.098 0.411 11.123 0.0781 0.1555 -2.7146 1848TIP3 H262119 4.161 0.285 11.069 1.4127 -0.9138 1.0146 1849TIP3 OH262120 3.150 4.913 13.229 0.1340 -0.2385 0.0960 1849TIP3 H162121 3.212 4.986 13.225 0.3678 -0.4421 -0.0413 1849TIP3 H262122 3.064 4.954 13.234 0.2463 0.0413 -0.2920 1850TIP3 OH262123 10.519 6.438 10.871 0.7320 0.0531 -0.6561 1850TIP3 H162124 10.581 6.399 10.810 1.1379 1.4273 -1.1647 1850TIP3 H262125 10.557 6.421 10.958 1.1038 -0.3058 -0.8823 1851TIP3 OH262126 7.362 10.022 12.341 0.0154 0.1391 -0.0444 1851TIP3 H162127 7.297 10.027 12.411 0.4643 -0.0070 0.3893 1851TIP3 H262128 7.445 10.007 12.386 0.2096 -0.6895 -0.6475 1852TIP3 OH262129 1.118 0.259 13.216 -0.2933 -0.7907 -0.3112 1852TIP3 H162130 1.204 0.248 13.177 -0.2219 0.3306 -0.5016 1852TIP3 H262131 1.068 0.183 13.187 -0.4972 0.3416 -3.2990 1853TIP3 OH262132 5.125 7.332 10.347 0.3121 -0.0858 0.5801 1853TIP3 H162133 5.033 7.345 10.326 0.4111 -0.0426 0.1645 1853TIP3 H262134 5.172 7.373 10.275 0.6432 -1.1953 0.1350 1854TIP3 OH262135 10.490 9.141 8.485 -0.0868 -0.1944 0.5033 1854TIP3 H162136 10.462 9.115 8.573 1.1563 -0.4415 0.8469 1854TIP3 H262137 10.473 9.235 8.481 -1.2715 -0.3862 0.5558 1855TIP3 OH262138 4.112 9.498 12.321 -0.2340 -0.7684 0.5237 1855TIP3 H162139 4.020 9.478 12.334 -0.5288 -0.4118 -0.8773 1855TIP3 H262140 4.128 9.576 12.374 -0.9212 -0.4033 0.1932 1856TIP3 OH262141 8.424 0.880 9.240 -0.4290 -0.4900 0.2121 1856TIP3 H162142 8.422 0.906 9.332 0.2567 1.0290 -0.1653 1856TIP3 H262143 8.493 0.813 9.235 -0.6775 -0.8009 0.8351 1857TIP3 OH262144 10.247 9.681 9.102 -0.3271 0.2054 -0.3147 1857TIP3 H162145 10.157 9.707 9.085 -0.4278 1.0537 1.2805 1857TIP3 H262146 10.243 9.633 9.185 0.6198 -0.1501 -0.4602 1858TIP3 OH262147 6.531 9.858 9.881 -0.6522 -0.4494 0.2856 1858TIP3 H162148 6.492 9.922 9.821 -1.2904 -1.4101 -0.3445 1858TIP3 H262149 6.606 9.822 9.832 -0.6812 -0.6492 0.3891 1859TIP3 OH262150 4.335 0.113 12.504 -0.7920 0.2484 0.2258 1859TIP3 H162151 4.271 0.112 12.433 -0.0008 1.1210 -0.5392 1859TIP3 H262152 4.335 0.024 12.538 -2.0381 0.1115 -0.0902 1860TIP3 OH262153 9.766 5.774 10.488 -0.4458 -0.4152 0.0988 1860TIP3 H162154 9.762 5.722 10.408 -0.1912 -0.4478 0.1077 1860TIP3 H262155 9.698 5.737 10.544 0.2415 -1.2352 0.4036 1861TIP3 OH262156 6.361 5.688 9.597 -0.3952 -0.6696 -0.3219 1861TIP3 H162157 6.309 5.633 9.538 0.6904 -3.6653 1.2822 1861TIP3 H262158 6.448 5.649 9.595 1.1708 2.5695 -0.8643 1862TIP3 OH262159 0.568 10.536 10.781 -0.0496 0.2029 -0.3170 1862TIP3 H162160 0.544 10.607 10.840 1.9202 -0.3696 1.2800 1862TIP3 H262161 0.499 10.470 10.792 0.9755 -0.5087 2.5169 1863TIP3 OH262162 1.483 10.878 11.089 0.4907 -0.0998 -0.2540 1863TIP3 H162163 1.399 10.833 11.094 0.9384 -1.0561 -0.9739 1863TIP3 H262164 1.520 10.852 11.005 1.3527 0.5883 -0.1131 1864TIP3 OH262165 11.273 10.560 10.995 0.2100 -0.1969 -0.0191 1864TIP3 H162166 11.226 10.559 11.078 1.0150 -1.0587 0.4515 1864TIP3 H262167 11.291 10.653 10.979 -1.1076 0.0922 0.0741 1865TIP3 OH262168 10.577 3.317 10.258 0.5306 -0.8058 -0.3229 1865TIP3 H162169 10.630 3.245 10.222 2.8092 0.0225 1.1431 1865TIP3 H262170 10.584 3.307 10.353 -0.5667 0.3610 -0.0845 1866TIP3 OH262171 0.145 4.619 8.978 0.4167 0.1812 -0.3579 1866TIP3 H162172 0.183 4.554 8.918 -1.1882 -0.7165 -0.4535 1866TIP3 H262173 0.150 4.578 9.064 1.6195 0.9706 -0.0378 1867TIP3 OH262174 7.137 5.512 1.807 -0.6059 -0.0120 -1.0281 1867TIP3 H162175 7.092 5.540 1.727 2.7872 0.0017 -3.1146 1867TIP3 H262176 7.195 5.585 1.829 -0.9407 -0.3194 1.1149 1868TIP3 OH262177 10.564 11.017 12.171 0.1709 0.0275 -0.4720 1868TIP3 H162178 10.604 10.933 12.193 2.3609 1.4090 1.2149 1868TIP3 H262179 10.596 11.037 12.083 0.5583 -0.3876 -0.4276 1869TIP3 OH262180 10.444 0.958 12.173 0.0972 -0.5497 0.1808 1869TIP3 H162181 10.405 0.949 12.087 -2.3105 2.6213 0.7718 1869TIP3 H262182 10.402 0.889 12.226 -2.6020 0.8587 0.0346 1870TIP3 OH262183 3.593 2.493 1.006 0.2757 -0.3524 -0.1415 1870TIP3 H162184 3.654 2.443 0.952 -0.1041 -2.0042 0.8756 1870TIP3 H262185 3.522 2.517 0.947 -0.0940 -2.0654 -0.4402 1871TIP3 OH262186 8.196 5.679 10.348 -0.1103 -0.0198 -0.1229 1871TIP3 H162187 8.264 5.676 10.280 -1.1304 -0.8274 -1.1479 1871TIP3 H262188 8.138 5.605 10.327 -2.5573 1.9102 -0.5980 1872TIP3 OH262189 3.740 2.456 3.306 -0.4950 0.1941 -0.1521 1872TIP3 H162190 3.685 2.533 3.316 -1.3172 -0.3142 -0.5874 1872TIP3 H262191 3.690 2.386 3.349 0.7897 0.1256 1.3037 1873TIP3 OH262192 8.187 8.100 11.253 0.2196 -0.0790 -0.0014 1873TIP3 H162193 8.265 8.095 11.198 1.8022 -2.0013 2.2561 1873TIP3 H262194 8.196 8.183 11.299 1.0040 -0.3140 0.2930 1874TIP3 OH262195 8.708 2.914 12.817 -0.1758 0.1759 -0.3474 1874TIP3 H162196 8.799 2.904 12.845 -1.0969 -1.4400 2.4703 1874TIP3 H262197 8.693 3.008 12.814 0.7183 0.5106 2.5929 1875TIP3 OH262198 8.606 3.840 13.225 -0.3152 0.3172 -0.0438 1875TIP3 H162199 8.680 3.796 13.268 0.3152 0.5764 -0.8433 1875TIP3 H262200 8.617 3.933 13.248 0.0402 0.4619 -0.7562 1876TIP3 OH262201 1.802 4.318 12.817 0.2474 0.5064 -0.2816 1876TIP3 H162202 1.861 4.244 12.800 -0.6495 -0.2521 -0.1615 1876TIP3 H262203 1.808 4.372 12.739 1.8614 0.9760 0.1308 1877TIP3 OH262204 9.922 7.604 9.433 -0.2373 0.0610 -0.5420 1877TIP3 H162205 9.932 7.563 9.519 0.9980 -0.2074 -0.7869 1877TIP3 H262206 10.002 7.655 9.421 -1.2505 1.6640 -0.7296 1878TIP3 OH262207 0.096 6.535 12.915 0.1623 -0.3419 0.1431 1878TIP3 H162208 0.004 6.561 12.905 0.0446 -0.3220 1.2016 1878TIP3 H262209 0.145 6.616 12.902 -0.0157 -0.2136 0.2575 1879TIP3 OH262210 0.124 3.450 9.696 -0.1356 -0.8411 0.3336 1879TIP3 H162211 0.156 3.540 9.693 -3.3378 0.4902 1.7883 1879TIP3 H262212 0.044 3.451 9.644 -0.3372 -2.8477 0.5152 1880TIP3 OH262213 6.085 0.546 9.868 0.4788 -0.9139 0.3603 1880TIP3 H162214 6.173 0.557 9.831 0.0639 -0.5869 -0.5559 1880TIP3 H262215 6.100 0.497 9.949 1.7686 1.2963 1.5708 1881TIP3 OH262216 5.429 8.476 11.001 0.0448 -0.0998 -0.4900 1881TIP3 H162217 5.361 8.493 11.066 -0.1034 0.5287 -0.8035 1881TIP3 H262218 5.407 8.390 10.965 1.0682 -1.2507 1.4544 1882TIP3 OH262219 7.867 10.517 4.042 -0.1990 -0.1127 -0.2452 1882TIP3 H162220 7.874 10.607 4.009 1.4908 0.1098 0.6097 1882TIP3 H262221 7.950 10.476 4.017 -0.8948 -1.4178 -0.4990 1883TIP3 OH262222 1.295 3.820 8.757 0.2235 0.0075 0.9365 1883TIP3 H162223 1.227 3.887 8.745 0.1971 0.1279 1.7638 1883TIP3 H262224 1.377 3.868 8.756 0.3013 -0.1228 0.0801 1884TIP3 OH262225 7.288 1.771 10.399 -0.1385 -0.2452 0.0368 1884TIP3 H162226 7.219 1.838 10.403 -0.3126 -0.4744 1.3447 1884TIP3 H262227 7.365 1.813 10.439 -0.3131 -0.8648 1.0799 1885TIP3 OH262228 4.536 4.479 10.007 -0.3369 -0.1237 0.0081 1885TIP3 H162229 4.518 4.468 9.913 -0.8825 -0.2223 0.1187 1885TIP3 H262230 4.470 4.541 10.037 -1.9012 -2.0928 0.8546 1886TIP3 OH262231 8.978 7.010 11.090 -0.7268 0.1386 0.4388 1886TIP3 H162232 8.925 7.083 11.058 0.7635 1.3868 0.6953 1886TIP3 H262233 8.946 6.934 11.042 -0.6855 1.3918 -1.7001 1887TIP3 OH262234 1.151 4.549 0.676 0.2873 0.0041 -0.2706 1887TIP3 H162235 1.194 4.635 0.677 -0.0027 0.1599 0.8831 1887TIP3 H262236 1.077 4.559 0.616 -0.6606 1.0541 1.0205 1888TIP3 OH262237 1.490 5.356 8.692 0.4628 0.1085 -0.2087 1888TIP3 H162238 1.485 5.384 8.783 0.4436 1.2600 -0.5518 1888TIP3 H262239 1.400 5.335 8.668 0.2848 0.9608 -0.3072 1889TIP3 OH262240 6.078 6.392 2.061 -0.1105 0.3154 -0.3349 1889TIP3 H162241 6.110 6.319 2.009 -1.0098 -0.7780 0.6076 1889TIP3 H262242 6.153 6.419 2.114 -0.1321 -0.8299 0.3044 1890TIP3 OH262243 3.163 1.198 2.783 0.2074 -0.3421 -0.2254 1890TIP3 H162244 3.133 1.212 2.693 -1.0612 -2.9948 -0.3111 1890TIP3 H262245 3.084 1.207 2.836 0.3051 -1.8608 0.2205 1891TIP3 OH262246 6.236 11.269 9.513 -0.0873 0.6319 0.2480 1891TIP3 H162247 6.270 11.222 9.589 -0.8050 1.8071 1.3284 1891TIP3 H262248 6.211 11.355 9.547 -1.2261 0.8856 -1.1464 1892TIP3 OH262249 10.992 1.605 9.842 0.3052 0.4586 0.1287 1892TIP3 H162250 11.020 1.632 9.755 -0.4755 -1.1526 -0.6692 1892TIP3 H262251 10.946 1.681 9.878 1.4961 1.4663 -0.4555 1893TIP3 OH262252 2.312 7.475 1.944 -0.0168 0.0577 -0.0599 1893TIP3 H162253 2.359 7.414 2.001 0.5648 1.6880 1.2923 1893TIP3 H262254 2.265 7.419 1.882 -0.1328 -1.7716 1.5927 1894TIP3 OH262255 8.002 11.599 2.234 0.0534 0.1320 0.1162 1894TIP3 H162256 8.085 11.559 2.208 1.6651 2.7617 0.7835 1894TIP3 H262257 7.989 11.570 2.325 0.0746 -0.5342 -0.0901 1895TIP3 OH262258 2.808 10.528 10.643 -0.4819 0.1270 0.9750 1895TIP3 H162259 2.841 10.571 10.565 -0.1042 -3.1971 -0.8619 1895TIP3 H262260 2.714 10.545 10.643 -0.6726 -0.7542 -0.8998 1896TIP3 OH262261 0.826 0.813 12.170 -0.6681 0.4049 0.8162 1896TIP3 H162262 0.892 0.748 12.193 2.9175 2.9257 -1.4031 1896TIP3 H262263 0.823 0.872 12.246 1.7024 1.6794 0.0226 1897TIP3 OH262264 10.508 11.115 1.947 -0.1013 0.0214 0.9811 1897TIP3 H162265 10.590 11.141 1.989 0.1994 2.0425 -0.6629 1897TIP3 H262266 10.440 11.143 2.008 0.3176 2.9756 0.2739 1898TIP3 OH262267 10.052 0.618 0.022 0.2928 -0.1420 -0.0772 1898TIP3 H162268 10.074 0.541 0.075 0.1572 0.0982 0.3365 1898TIP3 H262269 9.981 0.660 0.071 0.9594 0.7283 0.1524 1899TIP3 OH262270 11.365 0.832 8.834 0.2167 0.2955 -0.0401 1899TIP3 H162271 11.285 0.822 8.886 -0.1217 1.6038 -0.2573 1899TIP3 H262272 11.418 0.894 8.885 0.7607 0.0340 -0.2793 1900TIP3 OH262273 10.669 10.880 12.695 0.1464 -0.5327 0.0993 1900TIP3 H162274 10.676 10.801 12.749 -0.6386 -0.2017 0.7000 1900TIP3 H262275 10.756 10.891 12.658 0.6981 -0.7903 1.2764 1901TIP3 OH262276 7.734 0.796 12.477 0.1362 -0.0981 0.3464 1901TIP3 H162277 7.771 0.883 12.488 1.7116 -0.7946 1.0009 1901TIP3 H262278 7.756 0.770 12.388 -0.1827 0.1035 0.2087 1902TIP3 OH262279 6.368 7.676 10.528 0.3472 -0.3272 -0.1209 1902TIP3 H162280 6.346 7.739 10.597 -0.0239 -0.8528 0.2523 1902TIP3 H262281 6.407 7.729 10.458 -1.9707 0.6563 -0.7633 1903TIP3 OH262282 0.794 0.602 2.249 0.1365 -0.3381 0.1356 1903TIP3 H162283 0.854 0.675 2.232 0.1546 -0.8446 -2.2461 1903TIP3 H262284 0.771 0.612 2.342 0.9530 2.0695 0.1607 1904TIP3 OH262285 8.697 11.117 8.815 0.2709 -0.0775 -0.4077 1904TIP3 H162286 8.759 11.138 8.745 -0.7182 -1.8660 -1.9056 1904TIP3 H262287 8.668 11.028 8.796 -0.4576 -0.4288 2.0109 1905TIP3 OH262288 11.385 1.880 8.943 -0.6633 -0.5070 -0.4057 1905TIP3 H162289 11.380 1.811 8.876 -2.1878 -0.8058 -0.0328 1905TIP3 H262290 11.472 1.917 8.933 -0.7113 -0.7870 -2.3199 1906TIP3 OH262291 1.452 1.692 8.795 0.0877 0.3892 -0.7143 1906TIP3 H162292 1.491 1.768 8.839 1.5525 -0.6065 -0.2171 1906TIP3 H262293 1.495 1.616 8.836 -1.0603 -0.6943 -1.4586 1907TIP3 OH262294 6.397 1.771 11.567 -0.0119 -0.0221 0.1282 1907TIP3 H162295 6.393 1.782 11.472 1.1010 0.3216 0.1069 1907TIP3 H262296 6.454 1.696 11.580 1.0528 0.8440 0.5532 1908TIP3 OH262297 10.761 1.722 12.277 0.1913 -0.1390 -0.5257 1908TIP3 H162298 10.771 1.663 12.202 0.7016 0.1932 -0.7196 1908TIP3 H262299 10.735 1.664 12.349 1.3569 -0.7268 -0.5432 1909TIP3 OH262300 7.003 2.182 12.653 -0.0287 -0.6367 0.5882 1909TIP3 H162301 7.005 2.198 12.748 0.9863 -1.8120 0.7924 1909TIP3 H262302 6.922 2.133 12.639 -1.4324 1.5851 0.4465 1910TIP3 OH262303 8.733 11.118 9.628 -0.5721 0.8743 0.4152 1910TIP3 H162304 8.731 11.057 9.702 -0.2041 0.4076 0.0495 1910TIP3 H262305 8.652 11.169 9.637 -1.3726 -0.3034 0.2092 1911TIP3 OH262306 0.888 10.905 9.759 -0.1320 0.1976 0.0272 1911TIP3 H162307 0.889 10.816 9.795 1.3557 1.2074 2.8015 1911TIP3 H262308 0.843 10.897 9.675 1.0176 -3.3718 -0.4132 1912TIP3 OH262309 0.650 5.038 11.069 0.1564 0.5886 0.6977 1912TIP3 H162310 0.611 5.049 10.982 0.1099 2.9575 0.9578 1912TIP3 H262311 0.625 5.117 11.117 -0.3429 -0.9288 3.1079 1913TIP3 OH262312 1.274 6.797 13.404 -0.2965 -0.6135 0.9790 1913TIP3 H162313 1.338 6.845 13.352 -1.0223 0.2746 0.8726 1913TIP3 H262314 1.300 6.705 13.397 0.2156 -0.3918 -0.0913 1914TIP3 OH262315 2.343 0.883 5.115 -0.0923 0.2769 0.0573 1914TIP3 H162316 2.253 0.914 5.106 -0.1612 0.6499 1.6824 1914TIP3 H262317 2.389 0.954 5.161 0.2549 -1.1064 1.9723 1915TIP3 OH262318 10.753 11.266 10.899 0.0399 0.1354 -0.4035 1915TIP3 H162319 10.658 11.264 10.898 -0.1782 -0.2557 3.3760 1915TIP3 H262320 10.775 11.352 10.936 1.1280 0.0703 -0.8527 1916TIP3 OH262321 4.817 4.866 10.734 -0.5480 0.3525 0.2136 1916TIP3 H162322 4.775 4.790 10.776 -2.1625 1.8409 1.4340 1916TIP3 H262323 4.839 4.835 10.646 -0.8888 -1.6083 0.7646 1917TIP3 OH262324 10.484 6.449 9.521 -0.1249 -0.2915 -0.9203 1917TIP3 H162325 10.435 6.374 9.488 -1.1937 1.2024 -2.9197 1917TIP3 H262326 10.502 6.502 9.444 -0.0701 1.9049 0.5110 1918TIP3 OH262327 9.495 11.087 12.890 -0.1891 -0.5743 -0.1009 1918TIP3 H162328 9.585 11.058 12.907 -0.4608 -1.3895 0.0294 1918TIP3 H262329 9.503 11.157 12.826 0.3669 -2.5745 -2.3438 1919TIP3 OH262330 10.154 5.089 10.565 0.4945 0.8252 -0.4078 1919TIP3 H162331 10.118 5.027 10.502 0.3274 0.4354 0.0625 1919TIP3 H262332 10.089 5.092 10.635 0.8768 0.9243 -0.0547 1920TIP3 OH262333 3.248 3.314 11.332 0.3021 -0.4735 -0.8247 1920TIP3 H162334 3.296 3.369 11.394 0.2654 -1.6722 0.3060 1920TIP3 H262335 3.180 3.372 11.297 -0.2633 0.0179 0.9529 1921TIP3 OH262336 6.686 2.043 11.179 -0.4251 -1.1016 0.1236 1921TIP3 H162337 6.779 2.058 11.195 -0.7371 -0.0246 1.1424 1921TIP3 H262338 6.662 2.111 11.116 -0.2130 -2.3739 -1.3842 1922TIP3 OH262339 10.625 9.340 11.960 0.3388 -0.1843 0.1613 1922TIP3 H162340 10.593 9.320 12.048 1.4017 -0.3880 0.5181 1922TIP3 H262341 10.546 9.351 11.907 -0.3115 -0.1011 1.1317 1923TIP3 OH262342 11.316 0.527 0.877 -0.1481 0.2047 0.5058 1923TIP3 H162343 11.285 0.558 0.962 -0.6553 0.2920 0.2917 1923TIP3 H262344 11.296 0.599 0.817 0.0484 0.0706 0.2776 1924TIP3 OH262345 9.409 7.316 9.355 -0.3168 0.0996 -0.5372 1924TIP3 H162346 9.489 7.279 9.318 0.6190 1.8977 -0.3860 1924TIP3 H262347 9.434 7.342 9.444 -1.2134 0.2212 -0.3136 1925TIP3 OH262348 9.227 5.073 9.849 0.1482 0.3465 0.2478 1925TIP3 H162349 9.289 5.000 9.849 0.2417 0.4238 0.3993 1925TIP3 H262350 9.214 5.094 9.757 0.8093 0.7135 0.2312 1926TIP3 OH262351 11.247 11.129 8.968 -0.3161 -0.0670 0.0195 1926TIP3 H162352 11.229 11.056 8.909 -2.5423 0.1513 0.3145 1926TIP3 H262353 11.194 11.201 8.932 -0.6334 0.4635 1.4850 1927TIP3 OH262354 10.524 11.207 8.662 0.1499 0.0428 -0.4972 1927TIP3 H162355 10.487 11.144 8.601 2.3356 -1.7579 -0.1191 1927TIP3 H262356 10.573 11.268 8.607 -1.8379 1.4138 -0.8500 1928TIP3 OH262357 0.497 3.837 10.234 0.2371 -0.2750 0.4418 1928TIP3 H162358 0.541 3.779 10.297 -0.8112 -0.2911 1.1820 1928TIP3 H262359 0.487 3.920 10.281 0.5880 0.1276 -0.1703 1929TIP3 OH262360 11.519 8.232 10.921 0.0646 0.2832 0.8591 1929TIP3 H162361 11.511 8.150 10.872 1.2747 0.7230 -0.1109 1929TIP3 H262362 11.466 8.218 10.999 -1.6147 -0.5858 -0.3638 1930TIP3 OH262363 0.383 2.117 13.448 0.1068 0.6689 -0.9661 1930TIP3 H162364 0.389 2.034 13.401 1.8743 1.5626 -2.4476 1930TIP3 H262365 0.464 2.163 13.426 0.7421 1.4683 2.4372 1931TIP3 OH262366 11.080 3.027 11.051 -0.4748 0.4192 -0.2214 1931TIP3 H162367 11.042 2.941 11.032 1.2297 -0.9840 2.1735 1931TIP3 H262368 11.078 3.033 11.147 -0.3651 2.9989 -0.3230 1932TIP3 OH262369 10.427 1.671 9.244 -0.5371 0.0765 0.2389 1932TIP3 H162370 10.338 1.665 9.277 -0.3047 -0.0767 0.8522 1932TIP3 H262371 10.419 1.653 9.150 -1.2952 1.1947 0.0660 1933TIP3 OH262372 2.582 7.915 9.144 0.0070 -0.0823 0.2367 1933TIP3 H162373 2.555 7.929 9.053 -0.3051 -0.0023 0.3407 1933TIP3 H262374 2.519 7.852 9.178 0.4749 -0.5595 0.2284 1934TIP3 OH262375 1.850 6.509 12.205 -0.1829 -0.2149 -0.0519 1934TIP3 H162376 1.926 6.465 12.242 -0.3052 0.4609 1.0345 1934TIP3 H262377 1.809 6.442 12.149 -0.1756 -1.3721 1.2801 1935TIP3 OH262378 9.897 6.805 13.376 0.2769 0.0103 -0.3307 1935TIP3 H162379 9.840 6.740 13.335 0.3747 -0.0637 -0.3502 1935TIP3 H262380 9.927 6.859 13.304 0.2076 0.0680 -0.3162 1936TIP3 OH262381 2.196 6.642 10.207 -0.2072 0.1794 -0.2235 1936TIP3 H162382 2.258 6.675 10.142 1.7444 -1.1302 0.8439 1936TIP3 H262383 2.184 6.714 10.268 -1.0468 0.9898 -1.3176 1937TIP3 OH262384 8.709 9.366 10.164 0.3064 -0.3109 -0.2809 1937TIP3 H162385 8.715 9.272 10.183 -0.9819 -0.4337 -0.4145 1937TIP3 H262386 8.769 9.407 10.227 0.1348 -1.1430 0.4399 1938TIP3 OH262387 3.226 11.421 13.472 -0.4868 -0.2652 0.2405 1938TIP3 H162388 3.211 11.462 13.386 -2.2065 -0.7496 0.2794 1938TIP3 H262389 3.202 11.330 13.460 -0.3082 -0.4382 1.1340 1939TIP3 OH262390 7.670 9.836 0.542 -0.0185 0.7134 0.1001 1939TIP3 H162391 7.686 9.792 0.459 0.1955 2.3547 -0.7715 1939TIP3 H262392 7.595 9.893 0.525 1.5930 3.0166 0.1996 1940TIP3 OH262393 1.870 1.637 12.683 -0.7535 0.1403 0.4364 1940TIP3 H162394 1.892 1.666 12.594 -0.4165 1.2970 0.8810 1940TIP3 H262395 1.781 1.670 12.697 -0.1910 1.4326 1.1200 1941TIP3 OH262396 7.077 0.497 11.555 -0.2156 -0.1298 0.4851 1941TIP3 H162397 7.081 0.509 11.460 -0.3318 -0.2156 0.4684 1941TIP3 H262398 7.155 0.445 11.576 -0.7714 -1.0706 0.2849 1942TIP3 OH262399 4.206 1.170 13.330 0.2195 0.2739 0.0027 1942TIP3 H162400 4.181 1.128 13.248 1.8569 -0.0745 -0.3579 1942TIP3 H262401 4.165 1.116 13.398 2.4261 -2.1684 -0.4251 1943TIP3 OH262402 4.485 0.576 10.684 -0.6247 -0.1198 0.4865 1943TIP3 H162403 4.564 0.557 10.735 -2.1097 -1.6142 2.3869 1943TIP3 H262404 4.482 0.507 10.618 -0.5823 -0.3514 0.7252 1944TIP3 OH262405 9.226 6.443 4.744 0.0078 -0.4810 -0.1027 1944TIP3 H162406 9.249 6.356 4.711 3.7368 0.0780 0.6230 1944TIP3 H262407 9.177 6.426 4.824 -3.1258 -1.7794 -2.0639 1945TIP3 OH262408 11.067 0.404 9.880 0.9294 -0.5959 -0.1666 1945TIP3 H162409 11.046 0.382 9.790 -0.9111 0.6579 -0.1198 1945TIP3 H262410 11.006 0.475 9.902 1.9132 -0.2688 1.7806 1946TIP3 OH262411 3.660 5.973 11.305 0.0134 0.3188 0.4249 1946TIP3 H162412 3.706 5.910 11.362 -0.1295 -0.8845 -0.7303 1946TIP3 H262413 3.589 5.922 11.266 0.3415 0.9856 -1.1149 1947TIP3 OH262414 6.518 3.975 10.066 0.2117 -0.0601 0.1284 1947TIP3 H162415 6.466 3.895 10.056 1.1166 -0.5235 -1.0567 1947TIP3 H262416 6.475 4.040 10.011 -0.6421 0.3593 1.2491 1948TIP3 OH262417 11.344 8.164 13.107 0.1667 0.2262 -0.0315 1948TIP3 H162418 11.274 8.161 13.172 -1.8701 0.4845 -2.0734 1948TIP3 H262419 11.345 8.255 13.077 1.7237 0.3358 0.2564 1949TIP3 OH262420 9.988 8.797 13.366 -0.3246 0.4353 -0.0355 1949TIP3 H162421 10.068 8.747 13.347 0.5000 1.5323 0.4303 1949TIP3 H262422 9.928 8.772 13.296 -0.3942 -2.0836 0.8073 1950TIP3 OH262423 0.853 6.107 11.803 0.1666 0.0098 0.1134 1950TIP3 H162424 0.916 6.177 11.818 -0.5031 0.3516 1.4947 1950TIP3 H262425 0.852 6.095 11.708 3.5757 -1.2053 0.0877 1951TIP3 OH262426 11.318 8.160 0.079 0.2129 0.1847 0.1767 1951TIP3 H162427 11.277 8.090 0.129 0.1683 -0.0574 -0.1939 1951TIP3 H262428 11.246 8.218 0.053 0.0509 -0.4132 -0.7488 1952TIP3 OH262429 10.122 6.588 9.537 -0.4512 0.2305 -0.0886 1952TIP3 H162430 10.194 6.650 9.529 -0.6436 0.4593 -0.0378 1952TIP3 H262431 10.159 6.515 9.587 -0.7686 1.1497 1.5740 1953TIP3 OH262432 10.614 7.049 11.534 -0.6136 0.1639 0.4337 1953TIP3 H162433 10.544 7.104 11.570 0.2412 1.6144 -0.0202 1953TIP3 H262434 10.664 7.108 11.477 1.3803 -0.6287 1.2573 1954TIP3 OH262435 11.180 2.398 11.006 0.0485 0.0996 -0.1388 1954TIP3 H162436 11.125 2.396 11.085 0.0025 0.4446 -0.1606 1954TIP3 H262437 11.247 2.332 11.023 -1.6189 -1.9372 -1.0398 1955TIP3 OH262438 9.401 6.869 0.188 -0.0207 -0.0105 -0.3868 1955TIP3 H162439 9.382 6.857 0.095 -2.0024 2.2603 -0.3633 1955TIP3 H262440 9.463 6.942 0.191 -0.9383 0.7625 0.1032 1956TIP3 OH262441 0.275 0.240 9.173 -0.4906 0.4954 -0.0661 1956TIP3 H162442 0.354 0.265 9.126 0.1072 0.4758 0.9119 1956TIP3 H262443 0.259 0.311 9.235 -0.6919 0.0631 0.3957 1957TIP3 OH262444 10.645 8.369 9.147 0.0881 0.0651 -0.1835 1957TIP3 H162445 10.672 8.401 9.233 0.2804 -1.8214 0.4925 1957TIP3 H262446 10.726 8.360 9.097 0.0614 0.3227 -0.2773 1958TIP3 OH262447 1.181 0.652 10.255 0.7708 -0.0166 -0.1385 1958TIP3 H162448 1.222 0.710 10.319 0.4807 -1.3407 1.3013 1958TIP3 H262449 1.089 0.652 10.279 0.6573 -0.5386 -0.5678 1959TIP3 OH262450 8.026 7.611 3.654 -0.3069 0.3994 -0.2143 1959TIP3 H162451 8.013 7.698 3.615 0.7504 1.4744 1.7196 1959TIP3 H262452 8.055 7.557 3.581 -0.6406 1.7411 -1.3988 1960TIP3 OH262453 7.786 10.664 10.295 0.8623 0.4244 0.2677 1960TIP3 H162454 7.701 10.623 10.313 0.3655 0.2086 -2.2640 1960TIP3 H262455 7.849 10.593 10.306 0.6738 0.4387 1.5777 1961TIP3 OH262456 5.856 3.263 11.266 -0.2963 -0.5540 0.0855 1961TIP3 H162457 5.865 3.208 11.344 -0.6641 0.2466 0.7082 1961TIP3 H262458 5.914 3.338 11.282 0.0102 -0.6312 -0.6374 1962TIP3 OH262459 6.619 3.203 0.277 0.0772 0.6023 -0.3202 1962TIP3 H162460 6.617 3.293 0.245 1.5665 0.9287 0.4090 1962TIP3 H262461 6.636 3.211 0.371 -0.7693 -0.4320 -0.0544 1963TIP3 OH262462 9.626 2.331 10.246 -0.3741 0.2601 0.6533 1963TIP3 H162463 9.580 2.251 10.272 0.2438 -0.2058 0.3253 1963TIP3 H262464 9.557 2.386 10.207 -0.7702 -0.1705 0.7358 1964TIP3 OH262465 6.371 7.798 4.626 0.3325 0.2065 0.1996 1964TIP3 H162466 6.296 7.743 4.606 1.1527 -1.1618 0.6906 1964TIP3 H262467 6.335 7.872 4.674 -0.7700 -0.0861 -0.1438 1965TIP3 OH262468 11.278 2.170 9.772 0.8362 -0.1875 0.4475 1965TIP3 H162469 11.217 2.240 9.793 2.9954 0.9814 3.4519 1965TIP3 H262470 11.230 2.089 9.792 -0.1789 0.6330 1.4149 1966TIP3 OH262471 3.260 3.575 11.799 -0.3516 0.9139 -0.7310 1966TIP3 H162472 3.169 3.548 11.787 -0.9606 1.9253 1.1992 1966TIP3 H262473 3.296 3.511 11.860 -0.2640 1.4358 -0.2265 1967TIP3 OH262474 10.714 4.136 12.483 0.0188 0.3163 0.7133 1967TIP3 H162475 10.675 4.081 12.415 0.5575 0.0448 0.6131 1967TIP3 H262476 10.677 4.102 12.565 -0.4732 0.5096 0.5708 1968TIP3 OH262477 3.094 4.172 4.454 -0.2533 -0.8139 0.2301 1968TIP3 H162478 3.054 4.227 4.386 -1.6736 -0.8818 0.9748 1968TIP3 H262479 3.109 4.231 4.528 0.5473 -0.9138 0.1605 1969TIP3 OH262480 2.651 6.023 11.889 -0.3689 -0.5721 0.6161 1969TIP3 H162481 2.654 5.985 11.801 0.6033 -0.3012 0.5246 1969TIP3 H262482 2.604 6.106 11.878 1.0483 0.1738 0.0690 1970TIP3 OH262483 10.537 4.085 11.836 0.0128 0.5394 -0.1861 1970TIP3 H162484 10.533 4.141 11.913 -0.1438 0.8840 -0.4445 1970TIP3 H262485 10.499 4.137 11.765 -0.2137 0.0832 -0.4115 1971TIP3 OH262486 4.103 11.292 11.782 -0.5340 -0.5845 0.1964 1971TIP3 H162487 4.118 11.263 11.692 -1.3208 0.6054 -0.3472 1971TIP3 H262488 4.054 11.221 11.823 -1.3186 -0.5879 -0.7150 1972TIP3 OH262489 11.343 11.343 8.747 0.2561 -0.6317 -0.0801 1972TIP3 H162490 11.258 11.337 8.791 0.6640 2.9194 1.5479 1972TIP3 H262491 11.324 11.384 8.663 0.2023 -1.4286 -0.4643 1973TIP3 OH262492 5.832 7.672 10.199 0.0373 -0.2354 -0.4982 1973TIP3 H162493 5.856 7.714 10.116 -1.5281 -0.9851 -1.3741 1973TIP3 H262494 5.773 7.600 10.174 -2.1343 0.7587 1.3847 1974TIP3 OH262495 3.455 0.923 0.607 0.0314 0.3239 -0.9458 1974TIP3 H162496 3.479 1.006 0.566 -0.9719 1.3396 0.4283 1974TIP3 H262497 3.383 0.945 0.667 2.5046 -0.6441 2.7483 1975TIP3 OH262498 6.033 5.124 2.690 0.1782 0.3437 -0.0386 1975TIP3 H162499 6.104 5.151 2.632 0.9370 0.8972 1.1218 1975TIP3 H262500 5.953 5.150 2.644 0.7481 0.5392 -0.9411 1976TIP3 OH262501 3.883 2.438 10.840 0.0941 -0.3711 0.1915 1976TIP3 H162502 3.845 2.518 10.875 0.2143 -0.1784 -0.1171 1976TIP3 H262503 3.975 2.459 10.825 0.0581 -0.4741 -0.1765 1977TIP3 OH262504 4.976 7.654 10.840 0.0674 0.3224 -0.4508 1977TIP3 H162505 4.882 7.675 10.835 -0.0339 -0.1378 -0.5111 1977TIP3 H262506 5.016 7.715 10.778 -0.3082 -0.1105 -1.1489 1978TIP3 OH262507 1.460 11.206 10.163 -0.1222 -0.0531 -0.5849 1978TIP3 H162508 1.551 11.235 10.170 1.3278 -4.1484 0.3381 1978TIP3 H262509 1.410 11.286 10.150 3.2873 2.7113 1.5674 1979TIP3 OH262510 4.820 10.580 0.782 0.1700 0.0813 -0.0073 1979TIP3 H162511 4.889 10.541 0.729 0.1499 0.0167 0.0135 1979TIP3 H262512 4.851 10.669 0.801 1.6799 -0.8737 2.5368 1980TIP3 OH262513 8.661 0.856 11.274 -0.1530 0.2237 -0.1101 1980TIP3 H162514 8.659 0.798 11.198 0.0919 -0.5169 0.4464 1980TIP3 H262515 8.743 0.905 11.265 -0.2146 0.2744 -0.4152 1981TIP3 OH262516 4.609 5.584 11.924 -0.2724 -0.2456 -0.0381 1981TIP3 H162517 4.551 5.520 11.883 -0.1215 0.1557 -0.9129 1981TIP3 H262518 4.675 5.531 11.969 -0.6906 -0.7005 0.0474 1982TIP3 OH262519 4.865 3.181 9.562 0.1096 -0.1185 0.3294 1982TIP3 H162520 4.808 3.188 9.485 -0.3961 2.6719 0.8506 1982TIP3 H262521 4.806 3.161 9.634 -0.1108 1.4955 0.6471 1983TIP3 OH262522 3.913 3.357 9.775 0.4421 0.6892 -0.5250 1983TIP3 H162523 3.946 3.430 9.723 -0.8048 0.7534 -1.2870 1983TIP3 H262524 3.960 3.281 9.740 -1.3513 0.5054 -2.8573 1984TIP3 OH262525 0.154 9.557 8.724 -0.3695 -0.1052 0.6191 1984TIP3 H162526 0.195 9.636 8.690 1.9946 -0.9501 1.2836 1984TIP3 H262527 0.082 9.540 8.664 0.2708 1.4713 -0.6885 1985TIP3 OH262528 9.736 8.361 12.428 0.0484 0.2171 -0.3398 1985TIP3 H162529 9.818 8.319 12.403 0.3757 -1.1750 2.6695 1985TIP3 H262530 9.732 8.352 12.523 -3.4710 0.5099 -0.3284 1986TIP3 OH262531 10.230 6.836 10.413 0.5158 -0.1725 -0.3073 1986TIP3 H162532 10.147 6.849 10.367 -0.1746 -0.2191 0.8892 1986TIP3 H262533 10.280 6.778 10.356 -0.4983 -0.6104 -0.7765 1987TIP3 OH262534 11.077 2.293 10.208 -0.1008 1.0411 0.2919 1987TIP3 H162535 11.152 2.328 10.161 -0.5994 0.7608 -0.7644 1987TIP3 H262536 11.108 2.211 10.246 -0.0547 0.5192 -0.8102 1988TIP3 OH262537 1.132 7.266 10.992 -0.0043 -0.6945 -0.2355 1988TIP3 H162538 1.224 7.255 11.012 -0.2465 -2.1177 0.1587 1988TIP3 H262539 1.120 7.222 10.908 -0.0666 0.6760 -0.9738 1989TIP3 OH262540 4.868 3.506 11.229 -0.1652 0.3309 -0.0231 1989TIP3 H162541 4.862 3.588 11.180 -1.7337 0.2915 0.0696 1989TIP3 H262542 4.945 3.462 11.193 -0.1283 1.2000 -1.0437 1990TIP3 OH262543 6.904 7.746 11.038 0.0100 -0.3951 0.6699 1990TIP3 H162544 6.815 7.781 11.037 -0.5498 -1.7794 0.9192 1990TIP3 H262545 6.936 7.760 10.949 -0.5617 -0.1508 0.5007 1991TIP3 OH262546 1.902 5.989 8.907 -0.1067 -0.4165 0.1620 1991TIP3 H162547 1.951 6.036 8.974 0.4991 1.4100 -1.4753 1991TIP3 H262548 1.968 5.957 8.847 -0.7179 -0.9948 -0.2232 1992TIP3 OH262549 7.872 1.949 11.724 0.2298 0.2166 -0.4419 1992TIP3 H162550 7.926 2.010 11.674 2.4280 -2.0234 -1.0103 1992TIP3 H262551 7.842 1.885 11.659 0.1411 -0.7470 0.5159 1993TIP3 OH262552 6.662 6.999 10.907 -0.9966 0.0461 0.3098 1993TIP3 H162553 6.637 6.999 11.000 1.0990 -1.0993 0.9534 1993TIP3 H262554 6.654 6.908 10.880 0.0712 0.0564 -0.1125 1994TIP3 OH262555 9.425 8.396 10.326 0.2345 0.0032 0.5505 1994TIP3 H162556 9.468 8.312 10.347 -0.7500 -1.0176 -1.2541 1994TIP3 H262557 9.331 8.376 10.331 -0.0122 0.9843 0.0318 1995TIP3 OH262558 0.743 1.883 9.141 -0.1226 -0.4899 0.0357 1995TIP3 H162559 0.689 1.805 9.132 2.2646 -2.2607 0.2224 1995TIP3 H262560 0.817 1.869 9.081 0.3652 1.6667 0.0241 1996TIP3 OH262561 3.349 0.818 11.000 -0.0609 -0.4743 0.5174 1996TIP3 H162562 3.267 0.856 10.968 -0.7315 -0.1490 2.5370 1996TIP3 H262563 3.417 0.874 10.962 -0.7276 -0.6439 -1.0369 1997TIP3 OH262564 0.713 3.966 10.490 -0.1941 -0.1121 -0.1182 1997TIP3 H162565 0.803 3.989 10.468 0.3773 1.1019 3.0127 1997TIP3 H262566 0.667 4.050 10.492 -0.6466 -0.3677 1.1603 1998TIP3 OH262567 4.909 2.209 12.339 0.3794 -0.7348 0.3012 1998TIP3 H162568 4.923 2.123 12.378 -1.9704 -0.8387 1.0139 1998TIP3 H262569 4.924 2.195 12.245 1.8777 -1.4488 0.6110 1999TIP3 OH262570 2.725 5.604 8.480 -0.0892 -0.7059 0.3090 1999TIP3 H162571 2.746 5.630 8.569 -1.9861 0.4261 0.4934 1999TIP3 H262572 2.737 5.509 8.478 -0.6499 -0.8350 1.9574 2000TIP3 OH262573 8.390 3.732 9.948 -0.1151 1.0781 -0.1658 2000TIP3 H162574 8.484 3.717 9.940 0.5047 1.3686 4.1969 2000TIP3 H262575 8.365 3.777 9.867 3.2179 0.0027 -1.9385 2001TIP3 OH262576 10.523 5.445 3.945 -0.5229 0.4095 -0.2005 2001TIP3 H162577 10.546 5.355 3.920 -2.0841 0.1017 -0.6289 2001TIP3 H262578 10.521 5.443 4.041 2.2964 0.7675 -0.0465 2002TIP3 OH262579 0.721 5.319 10.833 -0.2911 0.0687 -0.7701 2002TIP3 H162580 0.639 5.354 10.870 0.0636 1.5164 -1.2667 2002TIP3 H262581 0.787 5.384 10.857 0.6256 -0.8295 -0.8080 2003TIP3 OH262582 8.274 3.233 0.643 -0.0367 0.3814 0.1873 2003TIP3 H162583 8.192 3.228 0.692 -0.0631 -0.6210 0.0583 2003TIP3 H262584 8.334 3.281 0.700 -0.6202 0.8553 0.4081 2004TIP3 OH262585 10.811 4.319 10.558 -0.2127 -0.2868 0.5795 2004TIP3 H162586 10.736 4.263 10.540 -0.7287 0.9003 -1.2522 2004TIP3 H262587 10.885 4.258 10.567 -0.8836 -1.3257 -0.6202 2005TIP3 OH262588 7.178 3.984 11.097 -0.0850 -0.1256 0.5895 2005TIP3 H162589 7.242 3.952 11.161 0.1822 -0.3787 0.2033 2005TIP3 H262590 7.204 4.075 11.081 1.4287 -0.7584 -1.0226 2006TIP3 OH262591 8.949 10.160 10.732 0.0528 -0.2119 -0.0003 2006TIP3 H162592 8.925 10.150 10.825 -0.4445 -0.9311 -0.1965 2006TIP3 H262593 9.025 10.102 10.721 0.4754 0.3218 0.0903 2007TIP3 OH262594 10.884 0.579 9.716 0.0226 -0.3070 -0.7319 2007TIP3 H162595 10.858 0.667 9.744 -0.4935 -0.5229 -0.5168 2007TIP3 H262596 10.804 0.527 9.724 0.5587 -1.0318 0.0974 2008TIP3 OH262597 1.167 4.840 11.006 0.3311 0.3774 -0.4495 2008TIP3 H162598 1.093 4.865 10.950 0.6529 -0.6994 -1.3764 2008TIP3 H262599 1.158 4.746 11.017 3.3851 -0.4236 -3.3732 2009TIP3 OH262600 4.616 9.491 11.910 1.0942 0.4617 -0.2967 2009TIP3 H162601 4.548 9.559 11.907 -1.5061 -1.9518 -0.9758 2009TIP3 H262602 4.582 9.426 11.971 3.0379 -0.6741 -0.3416 2010TIP3 OH262603 0.315 7.844 0.484 0.0356 -0.3389 -0.3229 2010TIP3 H162604 0.303 7.938 0.471 -0.0141 -0.3853 -0.6029 2010TIP3 H262605 0.407 7.835 0.510 -0.0700 -0.1694 0.1241 2011TIP3 OH262606 0.353 6.400 1.077 -0.4833 0.4806 -0.6105 2011TIP3 H162607 0.401 6.339 1.134 -0.7460 -0.3658 -1.2719 2011TIP3 H262608 0.375 6.487 1.110 2.7229 0.2413 -1.7629 2012TIP3 OH262609 2.762 2.047 9.645 -0.3674 0.7379 0.3435 2012TIP3 H162610 2.847 2.065 9.605 0.0267 0.6690 1.1238 2012TIP3 H262611 2.699 2.060 9.574 0.1732 2.0775 0.0629 2013TIP3 OH262612 8.977 7.608 2.005 0.1279 -0.1772 -0.4910 2013TIP3 H162613 8.901 7.550 1.995 0.1877 -0.3342 -0.0543 2013TIP3 H262614 8.941 7.696 1.999 -0.0733 -0.2525 -0.4032 2014TIP3 OH262615 11.084 5.944 11.572 0.7285 0.4995 -0.6187 2014TIP3 H162616 11.028 6.021 11.571 1.4378 1.0203 -0.5091 2014TIP3 H262617 11.053 5.893 11.647 0.4595 0.8218 -0.5083 2015TIP3 OH262618 10.507 6.424 0.733 0.2459 -0.4415 -0.4262 2015TIP3 H162619 10.493 6.356 0.800 0.2243 0.6215 0.6877 2015TIP3 H262620 10.511 6.506 0.783 1.5986 0.2520 -1.5956 2016TIP3 OH262621 8.948 2.507 8.987 0.5900 -0.5765 0.3358 2016TIP3 H162622 8.985 2.433 9.036 -1.0676 -1.0693 0.9023 2016TIP3 H262623 9.005 2.515 8.910 2.9427 -0.1311 2.0124 2017TIP3 OH262624 8.485 11.402 8.795 0.7387 0.0670 -0.0558 2017TIP3 H162625 8.458 11.384 8.705 1.2850 -2.7387 0.2491 2017TIP3 H262626 8.570 11.360 8.804 -0.1719 -1.4799 2.2800 2018TIP3 OH262627 10.027 3.728 13.059 0.7918 -0.3215 0.2328 2018TIP3 H162628 9.971 3.654 13.036 -2.0276 0.7329 3.0632 2018TIP3 H262629 9.989 3.803 13.013 -0.0590 0.3508 1.9452 2019TIP3 OH262630 2.966 0.882 9.443 0.0225 0.0206 -0.4465 2019TIP3 H162631 2.915 0.811 9.405 -0.7086 0.0176 0.5131 2019TIP3 H262632 2.933 0.961 9.398 2.0085 -0.3451 -2.7587 2020TIP3 OH262633 3.657 5.344 13.076 -0.2492 0.5058 0.5776 2020TIP3 H162634 3.571 5.383 13.092 0.6720 2.1521 1.8375 2020TIP3 H262635 3.672 5.354 12.983 -0.7393 1.7075 0.6210 2021TIP3 OH262636 3.027 7.164 10.520 -0.4382 -0.4677 -0.5395 2021TIP3 H162637 2.979 7.170 10.602 0.1266 -0.7353 -0.1894 2021TIP3 H262638 3.010 7.075 10.489 -2.8935 0.4292 -2.1092 2022TIP3 OH262639 11.211 2.194 1.217 -0.7155 -0.2325 0.7253 2022TIP3 H162640 11.131 2.181 1.268 -1.7217 1.8089 -0.2293 2022TIP3 H262641 11.281 2.196 1.282 -1.9076 1.8788 2.0450 2023TIP3 OH262642 4.661 2.910 10.073 -0.1605 -0.5465 -0.2148 2023TIP3 H162643 4.673 2.980 10.008 0.5052 1.2679 1.7465 2023TIP3 H262644 4.745 2.865 10.074 -0.0621 -0.3723 -0.4048 2024TIP3 OH262645 10.765 5.025 11.225 -0.5849 -0.7267 0.1561 2024TIP3 H162646 10.829 4.954 11.223 -0.5202 -0.6754 0.3524 2024TIP3 H262647 10.815 5.102 11.251 -0.2062 -0.1331 -2.1085 2025TIP3 OH262648 7.662 8.214 13.500 0.3321 0.5002 0.2366 2025TIP3 H162649 7.691 8.153 13.432 2.4055 -1.0042 2.3234 2025TIP3 H262650 7.739 8.267 13.520 -0.7005 2.0649 0.3321 2026TIP3 OH262651 7.986 10.354 12.309 0.2739 0.3949 -0.0783 2026TIP3 H162652 7.897 10.341 12.342 1.6385 0.6983 4.3576 2026TIP3 H262653 8.019 10.429 12.358 3.1039 0.0937 -1.3309 2027TIP3 OH262654 9.661 1.319 9.532 0.0539 0.3448 -0.0852 2027TIP3 H162655 9.633 1.276 9.613 0.5009 -0.6955 -0.4585 2027TIP3 H262656 9.722 1.256 9.492 -1.0144 0.3264 -1.7760 2028TIP3 OH262657 5.789 2.442 9.337 0.3761 0.1927 -0.5416 2028TIP3 H162658 5.789 2.444 9.433 -0.3377 -1.5996 -0.4697 2028TIP3 H262659 5.880 2.422 9.313 0.2625 -0.8689 -0.1529 2029TIP3 OH262660 7.329 9.776 10.279 0.2138 0.2434 -0.1723 2029TIP3 H162661 7.399 9.740 10.224 -0.9156 0.3142 -1.7042 2029TIP3 H262662 7.362 9.862 10.305 0.6425 0.3330 -0.9794 2030TIP3 OH262663 2.476 10.955 3.835 0.2394 0.1172 -0.4535 2030TIP3 H162664 2.543 11.008 3.791 2.8656 0.0741 3.0811 2030TIP3 H262665 2.486 10.868 3.797 -1.9376 1.2105 -4.0169 2031TIP3 OH262666 0.952 8.897 11.633 0.4291 -0.1461 -0.0994 2031TIP3 H162667 0.921 8.896 11.723 0.9990 2.5706 0.2116 2031TIP3 H262668 1.043 8.924 11.639 0.5271 -0.0780 -1.4919 2032TIP3 OH262669 3.547 3.468 11.218 0.2954 -0.4370 0.3529 2032TIP3 H162670 3.520 3.540 11.275 0.3793 -0.4966 0.4682 2032TIP3 H262671 3.616 3.505 11.164 -1.4095 0.3556 -1.4118 2033TIP3 OH262672 1.883 4.943 13.262 -0.6262 0.6159 -0.0189 2033TIP3 H162673 1.829 4.959 13.184 -2.3257 -1.4539 0.6257 2033TIP3 H262674 1.861 5.015 13.321 -2.4293 0.0569 0.0522 2034TIP3 OH262675 9.310 1.528 12.155 -0.6963 0.5413 -0.1560 2034TIP3 H162676 9.307 1.614 12.196 0.8605 0.3602 0.3945 2034TIP3 H262677 9.226 1.521 12.108 -1.1214 2.0739 0.3147 2035TIP3 OH262678 3.514 2.590 8.816 -0.5054 -0.3618 0.0503 2035TIP3 H162679 3.438 2.540 8.785 0.4869 -1.5839 -0.5193 2035TIP3 H262680 3.590 2.537 8.790 0.5639 0.9637 0.3314 2036TIP3 OH262681 0.132 7.890 12.370 0.8369 0.1784 -0.0731 2036TIP3 H162682 0.218 7.872 12.332 0.5518 0.2047 -0.7278 2036TIP3 H262683 0.135 7.847 12.456 1.7796 0.8185 0.2325 2037TIP3 OH262684 11.023 2.848 9.995 0.1351 0.3186 0.0350 2037TIP3 H162685 10.975 2.899 10.060 -5.5280 -1.6393 -1.9436 2037TIP3 H262686 11.061 2.914 9.936 -1.4622 2.1968 0.9858 2038TIP3 OH262687 4.399 1.669 10.667 0.0929 -0.0925 0.7497 2038TIP3 H162688 4.356 1.748 10.635 -0.2229 -0.2090 0.8832 2038TIP3 H262689 4.391 1.606 10.595 -1.7710 -0.7843 1.5165 2039TIP3 OH262690 0.692 10.386 1.543 0.8781 -0.3888 -0.2735 2039TIP3 H162691 0.752 10.350 1.609 -0.7079 -0.8976 0.9559 2039TIP3 H262692 0.690 10.480 1.562 -0.0293 -0.6134 0.8321 2040TIP3 OH262693 3.840 1.266 11.783 0.3817 -0.1658 0.2465 2040TIP3 H162694 3.854 1.360 11.792 0.8406 -0.2956 1.0619 2040TIP3 H262695 3.745 1.256 11.780 0.3464 0.4416 -1.4789 2041TIP3 OH262696 2.193 6.627 9.738 1.0272 0.3239 0.3395 2041TIP3 H162697 2.148 6.699 9.695 1.0228 -0.0709 -0.3258 2041TIP3 H262698 2.124 6.579 9.784 0.6414 -0.6137 -1.1452 2042TIP3 OH262699 11.519 8.075 11.173 -0.1038 0.0618 0.5237 2042TIP3 H162700 11.494 8.151 11.225 0.4882 0.2749 0.5060 2042TIP3 H262701 11.487 8.000 11.223 -2.6742 0.3554 -0.5163 2043TIP3 OH262702 8.384 2.268 2.883 -0.0872 -0.1142 0.5519 2043TIP3 H162703 8.477 2.268 2.859 -0.7927 -0.3925 -2.5350 2043TIP3 H262704 8.372 2.352 2.929 1.8864 -0.6448 2.2035 2044TIP3 OH262705 3.312 1.441 11.308 0.0427 0.0849 -0.0574 2044TIP3 H162706 3.357 1.389 11.241 0.3594 0.4474 -0.1302 2044TIP3 H262707 3.227 1.400 11.317 -0.1853 0.3130 -1.0286 2045TIP3 OH262708 1.324 6.415 1.386 -0.1658 0.3301 -0.5332 2045TIP3 H162709 1.302 6.508 1.389 2.1766 1.1873 -4.0187 2045TIP3 H262710 1.258 6.377 1.328 0.6062 0.4916 -1.5419 2046TIP3 OH262711 10.845 2.219 10.400 -0.1237 0.2607 -0.1335 2046TIP3 H162712 10.893 2.277 10.341 -0.1289 1.0144 0.5776 2046TIP3 H262713 10.760 2.205 10.358 -0.1657 0.8720 -0.2505 2047TIP3 OH262714 9.424 10.462 1.098 -0.5709 0.2647 0.4823 2047TIP3 H162715 9.387 10.454 1.185 0.8898 1.7941 1.3107 2047TIP3 H262716 9.459 10.375 1.078 -0.9307 -0.1053 1.4161 2048TIP3 OH262717 11.493 9.617 9.671 -0.2353 0.0579 0.8720 2048TIP3 H162718 11.414 9.563 9.679 0.7640 -1.2459 2.7173 2048TIP3 H262719 11.553 9.565 9.618 0.0889 0.1745 1.1246 2049TIP3 OH262720 8.768 1.954 9.295 0.7138 -0.1353 -0.0578 2049TIP3 H162721 8.731 1.888 9.353 1.3436 0.7164 1.3721 2049TIP3 H262722 8.848 1.915 9.261 1.0124 -0.1539 0.6682 2050TIP3 OH262723 9.288 3.185 9.445 0.5267 -0.4207 0.3767 2050TIP3 H162724 9.209 3.131 9.457 -0.7401 1.0867 -0.7289 2050TIP3 H262725 9.340 3.137 9.381 -1.0440 0.0663 -1.3546 2051TIP3 OH262726 3.843 7.282 12.833 0.6441 -0.3201 -0.7438 2051TIP3 H162727 3.841 7.192 12.800 -0.3184 -0.5861 -0.0176 2051TIP3 H262728 3.753 7.313 12.825 0.8306 0.3491 -0.3787 2052TIP3 OH262729 0.472 4.460 12.765 -0.2313 -0.1803 0.5361 2052TIP3 H162730 0.391 4.416 12.792 -0.9934 0.3051 -0.8482 2052TIP3 H262731 0.495 4.515 12.840 -2.2240 1.0832 0.2955 2053TIP3 OH262732 5.258 11.091 12.012 0.2307 -0.7390 -0.1807 2053TIP3 H162733 5.225 11.154 12.076 1.4056 -1.7690 1.5609 2053TIP3 H262734 5.212 11.111 11.931 -1.0163 0.9202 0.8793 2054TIP3 OH262735 3.594 7.399 9.216 -0.7164 -0.4690 -0.0608 2054TIP3 H162736 3.522 7.355 9.171 -1.9755 1.6408 -0.2315 2054TIP3 H262737 3.565 7.490 9.227 2.3131 0.7714 -1.0799 2055TIP3 OH262738 1.879 0.485 11.844 -0.2870 0.5562 -0.7227 2055TIP3 H162739 1.946 0.460 11.781 1.3066 0.1733 1.0310 2055TIP3 H262740 1.813 0.417 11.837 1.3065 -1.1575 0.0564 2056TIP3 OH262741 2.563 7.188 2.636 -0.1757 -0.1780 -0.3814 2056TIP3 H162742 2.504 7.132 2.687 0.1969 -0.3287 -0.1111 2056TIP3 H262743 2.570 7.145 2.551 -1.6381 0.6306 -0.9385 2057TIP3 OH262744 6.272 3.153 11.925 -0.8180 0.0035 0.5504 2057TIP3 H162745 6.308 3.158 11.836 1.1383 1.6802 1.3325 2057TIP3 H262746 6.207 3.223 11.928 1.0823 1.8736 1.1353 2058TIP3 OH262747 3.308 1.607 12.961 0.1532 -0.3151 -0.1880 2058TIP3 H162748 3.300 1.664 12.885 -0.1694 1.8988 1.4121 2058TIP3 H262749 3.402 1.591 12.970 0.1326 -1.4035 -1.5520 2059TIP3 OH262750 10.487 7.027 11.862 -0.4382 -0.4243 -0.4331 2059TIP3 H162751 10.549 7.097 11.884 -1.4059 0.2893 0.1103 2059TIP3 H262752 10.520 6.950 11.909 -0.4278 0.1672 0.5725 2060TIP3 OH262753 2.053 3.481 0.676 -0.4814 -0.1391 0.0712 2060TIP3 H162754 2.117 3.497 0.746 0.5268 -0.0845 -0.8298 2060TIP3 H262755 2.105 3.485 0.596 -1.7081 0.3186 -0.7175 2061TIP3 OH262756 1.200 2.647 2.109 -0.0784 0.0950 0.4013 2061TIP3 H162757 1.117 2.695 2.098 -0.1024 -0.1016 -0.3934 2061TIP3 H262758 1.177 2.556 2.092 0.2515 0.0066 0.4233 2062TIP3 OH262759 3.541 10.820 11.426 -0.4022 0.0482 1.1097 2062TIP3 H162760 3.621 10.797 11.380 -1.0911 -0.3946 0.0870 2062TIP3 H262761 3.568 10.835 11.516 0.6105 -1.4448 1.0891 2063TIP3 OH262762 5.981 2.052 9.952 -0.0197 -0.8545 -0.4120 2063TIP3 H162763 6.027 2.035 10.034 -0.0499 -1.4520 -0.5179 2063TIP3 H262764 6.050 2.075 9.889 -0.0217 -0.1220 -0.1547 2064TIP3 OH262765 6.580 2.442 1.259 0.1714 -0.1805 0.2667 2064TIP3 H162766 6.496 2.396 1.247 0.2323 -0.1354 -0.3246 2064TIP3 H262767 6.626 2.389 1.324 -0.0100 -0.6214 0.0422 2065TIP3 OH262768 10.456 10.364 13.272 -0.1256 0.2454 -0.0672 2065TIP3 H162769 10.458 10.292 13.208 -1.1402 0.7396 -0.6814 2065TIP3 H262770 10.379 10.345 13.325 1.2619 -0.7032 1.6997 2066TIP3 OH262771 9.751 4.811 10.289 -0.6017 -0.2634 0.0081 2066TIP3 H162772 9.811 4.851 10.226 -0.4375 -0.5532 -0.0202 2066TIP3 H262773 9.788 4.834 10.374 -0.3704 -0.5642 -0.0106 2067TIP3 OH262774 0.747 6.437 1.521 -0.2345 0.1785 -0.5681 2067TIP3 H162775 0.731 6.519 1.568 1.5960 0.3176 -0.1284 2067TIP3 H262776 0.798 6.384 1.581 -1.7163 -1.4904 -0.6937 2068TIP3 OH262777 11.026 3.234 8.902 0.0582 0.4685 -0.1155 2068TIP3 H162778 11.013 3.227 8.808 0.6780 -1.3362 -0.0999 2068TIP3 H262779 11.078 3.313 8.913 0.7016 0.2374 -1.3652 2069TIP3 OH262780 3.012 4.725 10.609 -0.1006 0.1993 0.2534 2069TIP3 H162781 2.939 4.667 10.589 0.2394 -0.8404 1.8639 2069TIP3 H262782 3.005 4.742 10.703 1.6808 0.1224 0.4361 2070TIP3 OH262783 2.858 0.474 8.681 0.1913 0.3280 0.3158 2070TIP3 H162784 2.803 0.547 8.711 0.2147 0.6947 -0.5044 2070TIP3 H262785 2.910 0.511 8.609 -1.0026 -0.9267 -1.2565 2071TIP3 OH262786 2.330 9.402 0.123 0.0320 0.2541 0.1545 2071TIP3 H162787 2.261 9.454 0.163 -2.4209 -0.7623 -2.4046 2071TIP3 H262788 2.327 9.318 0.169 0.3986 0.5883 0.8057 2072TIP3 OH262789 10.670 4.077 9.749 0.4456 0.0525 0.6106 2072TIP3 H162790 10.626 4.001 9.710 -1.1040 0.5401 1.3068 2072TIP3 H262791 10.604 4.147 9.745 0.8375 0.5851 2.4886 2073TIP3 OH262792 5.605 11.304 9.932 0.3129 0.4310 0.1843 2073TIP3 H162793 5.581 11.212 9.916 0.2506 0.7489 -1.7914 2073TIP3 H262794 5.687 11.299 9.980 0.0956 -0.6627 0.4766 2074TIP3 OH262795 0.357 3.324 9.462 0.0494 -0.3920 0.5199 2074TIP3 H162796 0.411 3.311 9.384 0.9930 -0.6870 1.2161 2074TIP3 H262797 0.286 3.261 9.452 -0.1566 -0.0468 -0.3689 2075TIP3 OH262798 4.394 0.892 9.569 -0.2011 0.0155 -0.0357 2075TIP3 H162799 4.477 0.937 9.586 -0.4004 -0.0757 1.2385 2075TIP3 H262800 4.378 0.907 9.475 0.1364 1.9252 0.1573 2076TIP3 OH262801 3.522 10.802 12.774 0.1781 -0.0213 0.0121 2076TIP3 H162802 3.560 10.723 12.811 1.5294 0.4992 -0.2073 2076TIP3 H262803 3.428 10.789 12.781 0.3756 -1.6010 0.0682 2077TIP3 OH262804 6.974 0.613 11.781 0.3055 0.3453 0.1837 2077TIP3 H162805 7.049 0.575 11.736 -0.0325 1.6929 -1.6116 2077TIP3 H262806 7.013 0.663 11.853 1.0989 0.5473 -0.3744 2078TIP3 OH262807 9.875 5.290 11.970 0.4236 0.2926 0.1435 2078TIP3 H162808 9.939 5.332 12.027 2.5319 0.5627 -2.2419 2078TIP3 H262809 9.874 5.343 11.891 0.0399 -1.8056 -1.3469 2079TIP3 OH262810 0.885 8.425 8.911 -0.1302 -0.1274 0.0316 2079TIP3 H162811 0.876 8.452 8.819 0.9007 -0.6937 -0.2458 2079TIP3 H262812 0.962 8.369 8.912 -0.2255 -0.2528 1.2281 2080TIP3 OH262813 1.746 1.671 13.152 -0.3186 -0.1028 0.0569 2080TIP3 H162814 1.730 1.579 13.132 0.0938 0.3312 -2.5287 2080TIP3 H262815 1.825 1.694 13.104 1.0081 1.0312 2.6030 2081TIP3 OH262816 11.190 8.997 8.532 0.0414 -0.4960 0.0025 2081TIP3 H162817 11.209 9.091 8.524 1.2108 -0.5824 1.2657 2081TIP3 H262818 11.147 8.989 8.617 -1.6087 -0.9202 -0.8401 2082TIP3 OH262819 8.100 6.385 1.435 0.7680 -0.1346 0.3425 2082TIP3 H162820 8.048 6.372 1.356 0.0714 -0.9715 0.9203 2082TIP3 H262821 8.136 6.473 1.426 -1.1806 0.6880 0.1889 2083TIP3 OH262822 1.247 1.628 8.627 0.6826 0.6339 -0.2032 2083TIP3 H162823 1.209 1.714 8.645 1.9436 0.6064 3.3814 2083TIP3 H262824 1.337 1.634 8.658 0.5611 -2.1702 0.9959 2084TIP3 OH262825 7.514 1.348 1.495 0.3440 0.2061 -0.1325 2084TIP3 H162826 7.547 1.376 1.409 0.2357 0.8255 0.0173 2084TIP3 H262827 7.570 1.394 1.557 1.4448 -1.4456 0.1602 2085TIP3 OH262828 0.028 4.656 13.514 0.1131 0.0361 -0.1830 2085TIP3 H162829 0.117 4.685 13.536 0.3207 -0.6923 -0.0250 2085TIP3 H262830 -0.026 4.735 13.523 0.7291 0.4688 -0.2043 2086TIP3 OH262831 4.548 4.803 8.772 -0.1320 0.1456 -0.3720 2086TIP3 H162832 4.511 4.838 8.691 -2.5748 1.6441 1.2467 2086TIP3 H262833 4.579 4.881 8.818 2.0924 -0.7791 -0.2018 2087TIP3 OH262834 3.430 4.175 1.911 0.3229 -0.7314 -0.0325 2087TIP3 H162835 3.459 4.199 1.999 -0.3015 0.8952 -0.2382 2087TIP3 H262836 3.347 4.130 1.924 0.3955 -0.7897 0.2238 2088TIP3 OH262837 11.507 6.577 12.669 0.1761 0.0389 0.4649 2088TIP3 H162838 11.519 6.622 12.753 3.2582 -1.4806 0.9888 2088TIP3 H262839 11.588 6.594 12.621 1.3186 -4.3540 0.4951 2089TIP3 OH262840 8.306 1.966 9.551 -0.3424 0.0366 0.2872 2089TIP3 H162841 8.339 2.016 9.476 0.7542 -0.1407 0.6400 2089TIP3 H262842 8.267 1.888 9.512 -0.1969 0.1666 -0.1293 2090TIP3 OH262843 8.915 0.658 9.282 0.4477 0.5496 0.3617 2090TIP3 H162844 8.902 0.666 9.188 0.0266 -0.5547 0.3100 2090TIP3 H262845 8.888 0.743 9.317 2.1740 1.5628 -0.6382 2091TIP3 OH262846 8.181 4.451 8.824 -0.3167 -0.0020 0.0367 2091TIP3 H162847 8.123 4.470 8.898 -1.8157 -1.0993 -0.7952 2091TIP3 H262848 8.122 4.420 8.755 1.0907 0.5047 -1.4570 2092TIP3 OH262849 5.948 10.441 9.312 0.4745 -0.1542 -0.3738 2092TIP3 H162850 5.918 10.519 9.359 -1.0363 -0.0902 -1.3535 2092TIP3 H262851 5.916 10.454 9.222 2.1614 -0.8639 -1.1117 2093TIP3 OH262852 10.704 9.581 1.889 0.6490 0.0409 -0.4383 2093TIP3 H162853 10.617 9.615 1.868 1.1857 -0.2700 -3.7536 2093TIP3 H262854 10.764 9.649 1.860 1.5675 -0.6314 -0.1445 2094TIP3 OH262855 11.165 3.484 3.439 -0.4692 0.0293 -0.2077 2094TIP3 H162856 11.112 3.525 3.507 -0.9917 0.9716 -1.1430 2094TIP3 H262857 11.219 3.555 3.405 1.2597 -0.8723 0.5649 2095TIP3 OH262858 9.351 10.979 9.855 0.8033 0.4619 0.4689 2095TIP3 H162859 9.356 10.913 9.786 -0.7226 0.7907 -0.0128 2095TIP3 H262860 9.342 10.929 9.936 -0.1719 0.0510 0.1258 2096TIP3 OH262861 1.340 2.123 9.488 0.3178 -0.4831 0.2936 2096TIP3 H162862 1.328 2.052 9.426 1.2136 -0.3578 -0.0388 2096TIP3 H262863 1.282 2.102 9.561 0.3751 -1.4019 0.0781 2097TIP3 OH262864 10.743 5.688 10.379 -0.1224 0.0710 -0.2803 2097TIP3 H162865 10.768 5.598 10.357 3.1026 1.0374 -1.1375 2097TIP3 H262866 10.668 5.706 10.323 -0.0689 -1.7032 -0.9863 2098TIP3 OH262867 1.519 10.332 1.513 0.0976 0.3780 -0.1640 2098TIP3 H162868 1.513 10.392 1.440 -1.5361 -1.6342 -1.8171 2098TIP3 H262869 1.533 10.246 1.473 -0.1626 -0.6988 1.8985 2099TIP3 OH262870 10.463 4.283 9.781 -0.2589 0.1303 -0.4323 2099TIP3 H162871 10.395 4.342 9.749 -0.8879 -1.2388 -1.7241 2099TIP3 H262872 10.474 4.307 9.873 -0.1314 2.5586 -1.0065 2100TIP3 OH262873 8.737 10.906 13.373 -0.3878 -0.9298 0.1375 2100TIP3 H162874 8.734 10.976 13.438 -0.5514 -0.5699 -0.2527 2100TIP3 H262875 8.667 10.846 13.399 -1.9578 0.3437 -0.9592 2101TIP3 OH262876 2.050 1.454 11.452 0.0496 0.5357 0.2077 2101TIP3 H162877 1.963 1.458 11.413 0.1417 0.3116 -0.0182 2101TIP3 H262878 2.104 1.511 11.397 0.0582 0.6331 0.3166 2102TIP3 OH262879 9.342 7.697 10.908 0.2232 -0.2672 -0.0939 2102TIP3 H162880 9.342 7.671 11.000 -0.1895 -1.2353 -0.3569 2102TIP3 H262881 9.363 7.617 10.860 0.0705 0.1460 -0.8652 2103TIP3 OH262882 9.936 6.833 13.651 0.6554 -0.0155 0.4507 2103TIP3 H162883 9.917 6.840 13.558 -0.5611 -1.9449 0.4944 2103TIP3 H262884 9.951 6.923 13.680 -2.9468 1.1759 -0.8314 2104TIP3 OH262885 3.343 6.120 3.425 -0.5418 -0.3421 -0.0984 2104TIP3 H162886 3.313 6.203 3.461 0.7899 -0.3291 1.0854 2104TIP3 H262887 3.331 6.057 3.497 1.9218 -0.3761 0.3963 2105TIP3 OH262888 5.341 9.059 2.364 -0.6479 -0.1990 0.2758 2105TIP3 H162889 5.310 8.988 2.308 -1.5867 -0.6992 1.3956 2105TIP3 H262890 5.419 9.092 2.320 -0.9456 -1.0528 -0.9399 2106TIP3 OH262891 3.231 4.036 11.570 -0.6167 -0.1720 -0.1489 2106TIP3 H162892 3.231 4.094 11.646 1.7324 1.7932 -1.4813 2106TIP3 H262893 3.199 3.952 11.603 0.9650 0.3895 3.1660 2107TIP3 OH262894 10.462 3.804 3.719 -0.6676 -0.4146 -0.2545 2107TIP3 H162895 10.468 3.875 3.655 -0.0697 0.7743 1.0592 2107TIP3 H262896 10.376 3.765 3.703 -1.5420 1.3888 -0.2529 2108TIP3 OH262897 1.235 11.221 1.845 0.7113 0.1467 -0.0803 2108TIP3 H162898 1.174 11.283 1.885 -1.6111 -2.0073 -0.0191 2108TIP3 H262899 1.245 11.251 1.755 -0.6779 0.4377 -0.1638 2109TIP3 OH262900 0.277 9.081 11.628 0.8467 0.5113 0.2179 2109TIP3 H162901 0.259 9.174 11.645 -0.9196 -0.0706 1.8921 2109TIP3 H262902 0.282 9.042 11.715 -1.6642 -1.5022 -0.4414 2110TIP3 OH262903 9.924 10.905 9.495 0.1071 0.3769 -0.4381 2110TIP3 H162904 9.976 10.917 9.415 -1.9654 -0.1710 -1.9355 2110TIP3 H262905 9.851 10.966 9.486 0.3650 1.0476 1.5627 2111TIP3 OH262906 3.919 8.903 12.676 -0.0646 -0.2503 0.1493 2111TIP3 H162907 3.845 8.851 12.707 -0.6383 -0.3037 -1.2318 2111TIP3 H262908 3.879 8.978 12.632 0.7480 1.0183 1.4689 2112TIP3 OH262909 2.230 1.302 0.346 -0.1610 0.1061 -0.8158 2112TIP3 H162910 2.154 1.323 0.402 0.3764 -0.8101 0.2974 2112TIP3 H262911 2.247 1.383 0.298 0.2950 1.4713 1.4732 2113TIP3 OH262912 10.068 2.124 10.716 -0.3433 -0.1845 -0.2790 2113TIP3 H162913 10.029 2.201 10.759 0.9656 1.5191 -1.9723 2113TIP3 H262914 9.993 2.075 10.683 -1.1927 1.2978 -0.6549 2114TIP3 OH262915 10.791 0.109 12.746 0.1391 0.1019 0.3030 2114TIP3 H162916 10.795 0.161 12.665 -0.6408 0.3452 0.4183 2114TIP3 H262917 10.736 0.034 12.723 1.4949 -0.8511 0.0518 2115TIP3 OH262918 9.583 1.547 10.426 0.5040 0.3415 -0.2398 2115TIP3 H162919 9.676 1.556 10.447 0.6293 -2.1769 0.6102 2115TIP3 H262920 9.554 1.636 10.406 3.0592 1.1991 -0.4568 2116TIP3 OH262921 10.389 0.610 12.138 -0.0966 0.0227 0.0127 2116TIP3 H162922 10.467 0.630 12.086 0.1166 1.1582 0.7212 2116TIP3 H262923 10.318 0.602 12.074 0.4082 -0.0079 -0.5523 2117TIP3 OH262924 6.777 8.691 11.212 0.4855 0.9543 0.0222 2117TIP3 H162925 6.783 8.745 11.133 -0.2087 0.4659 -0.3755 2117TIP3 H262926 6.689 8.707 11.245 0.2084 -0.0651 -0.2002 2118TIP3 OH262927 10.579 10.902 8.498 -0.0195 0.2206 0.2148 2118TIP3 H162928 10.500 10.956 8.496 -0.6263 -0.6035 -2.7147 2118TIP3 H262929 10.548 10.815 8.526 0.6881 0.8580 3.3451 2119TIP3 OH262930 11.463 3.980 12.129 -0.0759 0.0209 -0.0189 2119TIP3 H162931 11.502 3.897 12.154 -0.1159 0.5043 1.7573 2119TIP3 H262932 11.514 4.046 12.177 -0.5062 0.9703 -0.8310 2120TIP3 OH262933 5.493 8.439 10.140 -0.0704 0.3611 0.3892 2120TIP3 H162934 5.542 8.446 10.058 -1.5041 1.4677 -0.4194 2120TIP3 H262935 5.560 8.425 10.207 1.0389 -1.9938 -1.1049 2121TIP3 OH262936 2.163 0.519 12.294 0.7242 0.4539 0.0974 2121TIP3 H162937 2.132 0.609 12.307 2.0683 1.0170 -0.4189 2121TIP3 H262938 2.196 0.517 12.204 0.8543 -0.5172 0.1508 2122TIP3 OH262939 6.970 3.806 12.424 -0.0682 -0.4802 0.8746 2122TIP3 H162940 6.898 3.810 12.361 0.6743 0.8025 0.0528 2122TIP3 H262941 6.962 3.887 12.474 0.3032 -0.7271 1.3339 2123TIP3 OH262942 8.634 2.553 12.804 0.0566 0.0867 -1.0569 2123TIP3 H162943 8.649 2.611 12.729 -1.3704 -0.4199 -1.7801 2123TIP3 H262944 8.601 2.610 12.873 -0.1425 0.3157 -1.3418 2124TIP3 OH262945 1.554 2.510 10.295 0.4310 -0.5428 -0.2385 2124TIP3 H162946 1.485 2.553 10.346 -0.1563 -2.4324 0.6514 2124TIP3 H262947 1.627 2.502 10.356 0.4426 -1.0071 -0.3073 2125TIP3 OH262948 4.441 4.744 12.746 0.3510 -0.3563 0.6478 2125TIP3 H162949 4.486 4.720 12.827 0.9392 0.3345 0.5314 2125TIP3 H262950 4.348 4.747 12.771 0.5287 -0.1099 1.3163 2126TIP3 OH262951 2.992 0.625 10.729 0.0158 0.2809 -0.4940 2126TIP3 H162952 3.027 0.633 10.818 -1.2268 1.7050 -0.0879 2126TIP3 H262953 2.969 0.715 10.705 -0.7894 -0.2466 -1.7892 2127TIP3 OH262954 10.665 10.775 12.284 -0.0058 -0.4108 0.6899 2127TIP3 H162955 10.624 10.689 12.287 -0.9598 0.0670 1.7835 2127TIP3 H262956 10.679 10.799 12.375 0.5594 0.4622 0.3906 2128TIP3 OH262957 9.456 8.223 12.734 -0.1353 -0.8408 0.6475 2128TIP3 H162958 9.446 8.172 12.654 -1.9321 -0.9902 0.9364 2128TIP3 H262959 9.548 8.251 12.733 -0.3738 0.1700 -2.0704 2129TIP3 OH262960 3.330 0.035 8.465 0.1192 -0.3719 -0.7698 2129TIP3 H162961 3.306 0.118 8.425 -1.1561 -0.1700 0.3571 2129TIP3 H262962 3.403 0.056 8.524 -1.6432 0.4713 1.2550 2130TIP3 OH262963 2.467 2.074 9.769 -0.0892 0.8559 0.4508 2130TIP3 H162964 2.519 2.140 9.723 -1.0653 1.9229 0.8262 2130TIP3 H262965 2.522 1.996 9.769 1.2262 1.7462 0.2417 2131TIP3 OH262966 9.664 7.178 10.063 -0.1204 -0.7186 0.2299 2131TIP3 H162967 9.674 7.083 10.057 -0.8714 -0.7726 -0.3344 2131TIP3 H262968 9.608 7.201 9.988 -0.8489 0.0252 0.9799 2132TIP3 OH262969 1.797 2.564 12.735 0.1822 -0.0640 -0.5513 2132TIP3 H162970 1.779 2.498 12.802 0.8130 0.3389 0.0251 2132TIP3 H262971 1.729 2.630 12.746 0.8833 0.5254 0.3986 2133TIP3 OH262972 5.264 5.479 10.266 -0.1541 0.0474 0.3613 2133TIP3 H162973 5.247 5.572 10.249 1.1495 0.4849 1.3070 2133TIP3 H262974 5.345 5.478 10.316 -1.2691 -1.4570 2.2764 2134TIP3 OH262975 8.385 1.617 9.948 0.1538 -0.2368 0.0324 2134TIP3 H162976 8.464 1.587 9.904 -0.3223 1.2563 -1.9700 2134TIP3 H262977 8.379 1.710 9.926 -1.0773 0.1778 1.8498 2135TIP3 OH262978 4.222 -0.007 0.731 -0.0758 -0.3960 0.2158 2135TIP3 H162979 4.209 -0.020 0.825 0.9988 1.2645 0.6333 2135TIP3 H262980 4.170 0.070 0.709 -0.6795 -1.0362 -0.6625 2136TIP3 OH262981 5.887 1.252 8.469 0.0947 -0.4920 0.0289 2136TIP3 H162982 5.938 1.212 8.400 1.7231 -0.4087 1.1317 2136TIP3 H262983 5.821 1.187 8.492 1.5719 -1.8340 0.5790 2137TIP3 OH262984 0.281 0.955 3.632 0.2072 -0.3299 0.3438 2137TIP3 H162985 0.291 0.976 3.539 -0.9933 1.0430 0.4912 2137TIP3 H262986 0.369 0.970 3.669 -0.0940 2.9179 0.0879 2138TIP3 OH262987 5.526 1.354 0.805 -0.3800 0.1230 0.3118 2138TIP3 H162988 5.488 1.275 0.767 -2.5297 0.2522 1.9887 2138TIP3 H262989 5.468 1.425 0.779 0.6998 0.9402 0.0443 2139TIP3 OH262990 11.535 1.299 12.225 0.3975 0.3007 0.8168 2139TIP3 H162991 11.583 1.330 12.302 -0.6081 0.7160 1.2920 2139TIP3 H262992 11.531 1.375 12.166 0.3007 0.2768 0.7915 2140TIP3 OH262993 3.400 1.822 8.315 -0.4537 -0.0128 -0.4130 2140TIP3 H162994 3.493 1.839 8.305 -0.1276 -2.1342 -1.6276 2140TIP3 H262995 3.364 1.833 8.227 -0.9133 -1.3459 -0.4176 2141TIP3 OH262996 10.182 3.811 9.675 0.1469 -0.0020 -0.2675 2141TIP3 H162997 10.159 3.898 9.708 0.9475 -0.1943 0.8518 2141TIP3 H262998 10.187 3.822 9.580 3.1566 1.9304 -0.0061 2142TIP3 OH262999 8.562 7.849 2.990 -0.0589 0.1505 0.0869 2142TIP3 H163000 8.634 7.882 3.046 0.7832 0.3113 -1.0584 2142TIP3 H263001 8.502 7.923 2.983 -0.5551 -0.1072 1.3749 2143TIP3 OH263002 4.415 5.019 9.583 0.1019 -0.4942 0.2251 2143TIP3 H163003 4.474 4.992 9.514 -0.6955 -1.2310 -0.1876 2143TIP3 H263004 4.472 5.050 9.653 0.9140 0.3234 -0.7695 2144TIP3 OH263005 8.049 0.055 0.082 0.4758 0.5370 0.0841 2144TIP3 H163006 8.135 0.015 0.101 0.6105 0.0509 -1.3785 2144TIP3 H263007 8.053 0.141 0.124 2.3503 1.2100 -1.3059 2145TIP3 OH263008 11.537 0.654 10.061 0.2462 0.0347 -0.2229 2145TIP3 H163009 11.618 0.698 10.038 0.4040 0.5331 1.1578 2145TIP3 H263010 11.511 0.607 9.982 0.6570 1.7040 -1.4006 2146TIP3 OH263011 2.565 11.564 4.151 -0.0800 0.7466 0.7696 2146TIP3 H163012 2.530 11.535 4.068 0.9012 2.0571 -0.1517 2146TIP3 H263013 2.506 11.528 4.217 -1.5365 0.6478 -0.5518 2147TIP3 OH263014 1.665 1.777 3.420 0.1400 -0.5578 -0.0637 2147TIP3 H163015 1.692 1.795 3.510 -0.1007 -1.2813 0.1658 2147TIP3 H263016 1.577 1.740 3.428 -1.3480 2.4483 -0.8360 2148TIP3 OH263017 10.100 2.788 10.632 -0.0774 0.0898 0.3063 2148TIP3 H163018 10.036 2.717 10.640 0.7333 -0.7797 -0.6434 2148TIP3 H263019 10.185 2.745 10.640 0.4350 1.3103 2.1524 2149TIP3 OH263020 10.111 7.898 12.152 -0.0245 0.2517 -0.2002 2149TIP3 H163021 10.093 7.816 12.198 -0.2748 0.2443 -0.3115 2149TIP3 H263022 10.048 7.900 12.080 -1.9297 1.8770 1.4131 2150TIP3 OH263023 1.065 5.960 1.708 -0.1339 -0.2593 -0.0672 2150TIP3 H163024 1.038 5.918 1.790 -0.4083 0.1385 0.0526 2150TIP3 H263025 1.074 5.888 1.646 -0.8398 -0.4766 0.0693 2151TIP3 OH263026 0.862 3.394 1.059 -0.2563 -0.9546 -0.3119 2151TIP3 H163027 0.923 3.459 1.023 0.2058 2.2831 5.0967 2151TIP3 H263028 0.779 3.414 1.017 0.2917 2.1140 -0.2109 2152TIP3 OH263029 3.429 3.927 10.173 0.4238 0.1292 0.0143 2152TIP3 H163030 3.385 3.999 10.218 1.2262 -0.1491 1.3016 2152TIP3 H263031 3.523 3.947 10.182 0.6265 -0.0350 -1.4139 2153TIP3 OH263032 11.122 9.622 10.471 -0.0546 0.3308 0.0249 2153TIP3 H163033 11.069 9.550 10.505 0.7033 -0.5404 -0.5842 2153TIP3 H263034 11.063 9.698 10.473 -1.5488 -0.7139 -1.1492 2154TIP3 OH263035 0.254 4.958 0.522 0.2165 -0.3012 0.4969 2154TIP3 H163036 0.182 5.016 0.496 -1.1914 -1.1378 2.2881 2154TIP3 H263037 0.213 4.894 0.580 2.7305 0.3242 3.1708 2155TIP3 OH263038 3.884 3.825 9.298 0.1156 -0.2876 0.9275 2155TIP3 H163039 3.887 3.864 9.385 -0.0584 -0.3409 0.9575 2155TIP3 H263040 3.949 3.874 9.248 -0.6321 0.5727 0.7540 2156TIP3 OH263041 2.032 2.445 9.672 -0.1860 -0.1404 0.0880 2156TIP3 H163042 1.979 2.397 9.609 -0.1882 0.0301 -0.0394 2156TIP3 H263043 1.996 2.421 9.758 -0.5545 0.0836 -0.0060 2157TIP3 OH263044 3.547 2.169 10.256 -1.0335 0.7703 0.1942 2157TIP3 H163045 3.640 2.193 10.252 -0.9178 0.2085 -1.5889 2157TIP3 H263046 3.546 2.085 10.300 -0.9030 1.5518 1.7584 2158TIP3 OH263047 6.355 3.106 11.401 0.0404 -0.3091 0.0039 2158TIP3 H163048 6.404 3.110 11.319 -1.7201 -1.0550 -1.1553 2158TIP3 H263049 6.378 3.022 11.439 -0.1133 -0.5350 -0.3924 2159TIP3 OH263050 1.135 5.517 0.452 0.7922 -0.0400 0.2901 2159TIP3 H163051 1.067 5.469 0.500 -0.9539 2.9059 1.0609 2159TIP3 H263052 1.129 5.485 0.362 -0.0959 -1.3742 0.7923 2160TIP3 OH263053 0.914 4.332 0.983 -0.5613 -0.3016 -0.4436 2160TIP3 H163054 0.980 4.399 1.000 -1.1009 -0.1005 0.9998 2160TIP3 H263055 0.934 4.262 1.045 -0.3717 -1.2427 -1.5164 2161TIP3 OH263056 4.843 10.270 3.547 -0.1806 0.8309 0.1333 2161TIP3 H163057 4.859 10.354 3.505 -1.2987 1.3442 0.6916 2161TIP3 H263058 4.904 10.209 3.504 0.3945 1.8410 -0.5159 2162TIP3 OH263059 6.597 7.969 12.589 -0.2000 -0.3174 -0.1792 2162TIP3 H163060 6.626 8.007 12.672 -3.0801 0.6320 0.4798 2162TIP3 H263061 6.563 8.043 12.539 -0.5474 -1.2072 -1.3101 2163TIP3 OH263062 10.200 10.411 13.420 -0.5891 0.5318 0.1690 2163TIP3 H163063 10.122 10.429 13.368 -0.0538 0.9621 -0.5051 2163TIP3 H263064 10.228 10.497 13.452 1.3998 0.8872 -2.2191 2164TIP3 OH263065 4.373 10.468 8.658 -0.1594 0.7247 -0.2241 2164TIP3 H163066 4.282 10.490 8.673 -0.1520 0.4474 0.2611 2164TIP3 H263067 4.370 10.394 8.596 -0.3902 -0.9027 1.6339 2165TIP3 OH263068 3.712 10.078 9.653 -0.1750 -0.0822 -0.5760 2165TIP3 H163069 3.778 10.009 9.650 -0.2753 -0.1336 -1.8412 2165TIP3 H263070 3.742 10.144 9.591 -0.4161 0.7195 0.1422 2166TIP3 OH263071 6.894 3.435 10.849 -0.1874 -0.0653 -0.1500 2166TIP3 H163072 6.856 3.452 10.936 -0.3866 -0.4009 -0.1720 2166TIP3 H263073 6.860 3.505 10.794 -0.8507 -0.4098 -0.1915 2167TIP3 OH263074 3.742 2.424 13.223 0.1201 -0.2984 0.1329 2167TIP3 H163075 3.729 2.508 13.268 0.6593 -1.0166 1.7238 2167TIP3 H263076 3.680 2.365 13.266 -1.1499 -0.4695 -1.8111 2168TIP3 OH263077 1.669 3.488 10.547 -0.1500 -0.1865 0.2881 2168TIP3 H163078 1.658 3.497 10.641 -2.0352 1.8574 -0.0468 2168TIP3 H263079 1.735 3.554 10.524 -1.8505 1.4649 -0.1169 2169TIP3 OH263080 0.637 8.481 4.567 -0.3529 -0.3734 0.5399 2169TIP3 H163081 0.706 8.532 4.524 -0.7247 0.2769 0.6906 2169TIP3 H263082 0.682 8.404 4.601 -0.4217 -2.1318 -2.9385 2170TIP3 OH263083 1.222 2.996 0.771 0.3610 0.5891 -0.3475 2170TIP3 H163084 1.260 3.076 0.736 0.1133 0.8432 -0.0440 2170TIP3 H263085 1.190 2.948 0.694 0.4388 0.8175 -0.5221 2171TIP3 OH263086 4.319 6.904 1.770 -0.7322 0.6911 -0.2793 2171TIP3 H163087 4.307 6.812 1.745 0.4761 1.0470 -2.3231 2171TIP3 H263088 4.282 6.909 1.858 1.2359 -2.2870 0.8781 2172TIP3 OH263089 2.013 5.751 1.303 -0.3507 -0.2649 0.3845 2172TIP3 H163090 2.103 5.754 1.336 -0.5775 -1.8076 1.2733 2172TIP3 H263091 1.992 5.841 1.281 0.7187 0.4692 2.1220 2173TIP3 OH263092 0.620 4.270 0.514 -0.3703 0.4081 -0.1715 2173TIP3 H163093 0.697 4.327 0.511 -0.5480 0.6507 -0.0643 2173TIP3 H263094 0.622 4.224 0.430 0.4399 -0.3047 0.2146 2174TIP3 OH263095 4.809 2.773 9.115 -0.5364 -0.0783 -0.3154 2174TIP3 H163096 4.869 2.837 9.079 -0.3404 -0.6587 -1.0384 2174TIP3 H263097 4.742 2.761 9.047 0.2312 -1.7163 -0.8374 2175TIP3 OH263098 5.007 2.173 10.370 -0.0514 0.0267 -0.1572 2175TIP3 H163099 5.037 2.204 10.284 -1.6869 -1.4441 -1.3202 2175TIP3 H263100 4.956 2.095 10.351 0.3177 -0.8856 2.2700 2176TIP3 OH263101 3.831 1.880 12.182 -0.4491 0.1395 -0.2101 2176TIP3 H163102 3.777 1.899 12.105 -0.5071 -1.0384 -0.4828 2176TIP3 H263103 3.799 1.939 12.249 -0.4136 1.1847 -1.0728 2177TIP3 OH263104 3.864 1.102 9.471 -0.1897 0.0941 -0.5685 2177TIP3 H163105 3.824 1.034 9.417 -0.0999 -0.0631 -0.4381 2177TIP3 H263106 3.841 1.184 9.427 1.2502 -0.1006 -1.7957 2178TIP3 OH263107 6.631 10.842 0.388 0.0092 -0.1805 0.1917 2178TIP3 H163108 6.575 10.850 0.465 -1.5660 0.2184 -0.9473 2178TIP3 H263109 6.721 10.844 0.423 -0.5062 3.4862 1.7818 2179TIP3 OH263110 6.476 10.416 10.881 0.3328 -0.4692 -0.1173 2179TIP3 H163111 6.477 10.483 10.813 -2.9001 2.1065 2.0222 2179TIP3 H263112 6.422 10.346 10.845 -1.3252 0.8488 -0.3454 2180TIP3 OH263113 11.414 5.876 8.987 -0.1696 -0.1904 -0.6367 2180TIP3 H163114 11.466 5.891 9.067 0.0903 -0.4854 -0.7487 2180TIP3 H263115 11.466 5.916 8.917 0.0120 -0.6678 -0.7792 2181TIP3 OH263116 7.662 4.896 11.160 -0.0449 0.5390 0.3424 2181TIP3 H163117 7.657 4.804 11.134 -0.1919 0.3785 0.9195 2181TIP3 H263118 7.732 4.899 11.226 -0.3623 0.7459 0.6789 2182TIP3 OH263119 9.029 4.989 1.751 -0.1867 -0.0696 -0.0856 2182TIP3 H163120 9.030 5.079 1.719 1.4395 0.1778 0.5754 2182TIP3 H263121 9.024 4.935 1.672 0.5791 0.5785 -0.5858 2183TIP3 OH263122 2.405 3.329 1.131 0.1897 -0.1899 -0.2313 2183TIP3 H163123 2.494 3.305 1.104 0.8588 0.8672 0.9155 2183TIP3 H263124 2.418 3.378 1.212 -1.4296 0.2239 -0.2023 2184TIP3 OH263125 4.575 10.419 9.389 0.2093 0.0030 0.3287 2184TIP3 H163126 4.495 10.471 9.397 -1.0102 -1.3374 -1.8672 2184TIP3 H263127 4.635 10.474 9.339 -0.2895 0.1155 -0.1600 2185TIP3 OH263128 6.314 1.125 9.244 -0.1844 0.0324 0.9037 2185TIP3 H163129 6.294 1.041 9.284 -0.6864 -0.1407 0.3132 2185TIP3 H263130 6.317 1.106 9.150 -1.4276 0.8772 0.6734 2186TIP3 OH263131 11.474 4.981 9.002 -0.1041 0.0401 0.5564 2186TIP3 H163132 11.412 4.916 8.968 -1.7025 1.3652 0.7699 2186TIP3 H263133 11.531 5.001 8.928 -0.4758 -0.6053 0.0834 2187TIP3 OH263134 5.190 5.189 10.219 -0.1643 -0.1851 0.1292 2187TIP3 H163135 5.095 5.193 10.209 -0.2688 -3.0564 -0.8447 2187TIP3 H263136 5.216 5.280 10.229 -3.0912 0.6454 1.4373 2188TIP3 OH263137 2.606 3.449 2.429 -0.2969 -0.4030 -0.5927 2188TIP3 H163138 2.556 3.503 2.369 -1.2633 2.0935 2.1835 2188TIP3 H263139 2.684 3.424 2.381 -0.6462 2.0536 -2.6085 2189TIP3 OH263140 3.063 3.788 9.952 -0.6085 0.4013 -0.1099 2189TIP3 H163141 3.019 3.839 9.885 -1.7768 -0.5920 -0.1436 2189TIP3 H263142 3.017 3.810 10.033 -1.8311 -1.2898 -0.2788 2190TIP3 OH263143 1.819 9.470 11.331 0.0832 0.0042 0.0975 2190TIP3 H163144 1.807 9.479 11.236 0.2199 -0.9334 -0.0221 2190TIP3 H263145 1.776 9.387 11.353 1.0094 -0.3442 0.6676 2191TIP3 OH263146 1.902 7.519 11.475 0.6749 0.0099 0.1944 2191TIP3 H163147 1.903 7.607 11.511 0.8262 -0.0609 0.3617 2191TIP3 H263148 1.993 7.503 11.448 0.3302 0.5648 -1.4324 2192TIP3 OH263149 9.754 4.763 12.023 1.0187 -0.1430 -0.1715 2192TIP3 H163150 9.739 4.757 11.929 0.8338 -0.6206 -0.1125 2192TIP3 H263151 9.743 4.674 12.055 0.6439 0.0897 0.3693 2193TIP3 OH263152 3.144 6.590 9.386 0.5609 -0.7101 0.8001 2193TIP3 H163153 3.168 6.588 9.478 -1.5085 1.5154 1.4940 2193TIP3 H263154 3.192 6.664 9.350 0.3012 -0.7225 0.4198 2194TIP3 OH263155 10.835 2.612 10.809 -0.1556 0.0694 0.7607 2194TIP3 H163156 10.919 2.588 10.768 0.6525 -0.5531 2.6515 2194TIP3 H263157 10.773 2.614 10.737 1.4557 0.4265 -0.6969 2195TIP3 OH263158 1.571 7.778 10.250 -0.2165 -0.8168 -0.0513 2195TIP3 H163159 1.632 7.714 10.213 -1.8339 -1.6186 -1.4616 2195TIP3 H263160 1.586 7.858 10.200 1.0740 -0.3568 1.0084 2196TIP3 OH263161 4.743 5.207 8.869 -0.2300 0.2282 -0.1387 2196TIP3 H163162 4.836 5.216 8.888 0.0008 0.3209 -1.2259 2196TIP3 H263163 4.718 5.122 8.906 0.8859 -0.9812 -1.9947 2197TIP3 OH263164 8.744 3.411 11.225 0.1065 -0.2860 0.1719 2197TIP3 H163165 8.723 3.493 11.270 -0.8445 0.4975 -1.6018 2197TIP3 H263166 8.807 3.436 11.157 0.7899 -1.2737 0.4251 2198TIP3 OH263167 8.117 0.909 9.383 0.9079 -0.4127 -0.1987 2198TIP3 H163168 8.108 0.897 9.289 1.7899 -1.7752 -0.1454 2198TIP3 H263169 8.177 0.839 9.410 1.2147 0.3760 1.2659 2199TIP3 OH263170 4.116 3.319 1.848 -0.7770 0.2904 0.4704 2199TIP3 H163171 4.174 3.261 1.799 -1.1226 -0.2051 0.6360 2199TIP3 H263172 4.102 3.394 1.790 0.0583 0.4381 0.4478 2200TIP3 OH263173 11.302 7.661 3.868 0.0467 0.3352 -0.4724 2200TIP3 H163174 11.254 7.584 3.900 0.0497 0.4984 -0.0723 2200TIP3 H263175 11.233 7.725 3.848 0.1379 0.9577 1.1152 2201TIP3 OH263176 6.032 10.858 2.326 0.2775 0.5773 -0.1980 2201TIP3 H163177 6.109 10.823 2.371 0.3359 0.6905 -0.2072 2201TIP3 H263178 6.034 10.952 2.347 0.5359 0.7064 -0.7690 2202TIP3 OH263179 3.223 1.693 9.998 -0.9352 0.6578 -0.1485 2202TIP3 H163180 3.255 1.611 10.036 -0.6997 0.9511 0.2972 2202TIP3 H263181 3.259 1.762 10.055 1.2804 1.2772 -2.1269 2203TIP3 OH263182 5.855 4.545 0.595 -0.7107 -0.1182 -0.2382 2203TIP3 H163183 5.808 4.474 0.551 -0.7714 -1.1680 1.4103 2203TIP3 H263184 5.849 4.523 0.688 -1.4485 2.4918 0.4238 2204TIP3 OH263185 1.510 1.761 12.473 -0.0662 0.2827 0.1351 2204TIP3 H163186 1.536 1.687 12.528 -0.5641 0.7220 0.9733 2204TIP3 H263187 1.478 1.720 12.393 -0.6019 -0.4364 0.6982 2205TIP3 OH263188 10.413 4.581 9.084 0.1105 -0.0240 0.3188 2205TIP3 H163189 10.385 4.632 9.160 -0.2138 -0.8285 0.7511 2205TIP3 H263190 10.359 4.613 9.012 0.4916 0.8145 0.3904 2206TIP3 OH263191 11.011 0.269 8.438 -0.1510 -0.6842 0.2419 2206TIP3 H163192 10.959 0.205 8.389 1.6793 -0.7693 -1.7293 2206TIP3 H263193 10.948 0.334 8.468 -1.4143 -0.7068 -2.1555 2207TIP3 OH263194 11.381 11.333 12.425 -0.8513 0.1894 -0.3929 2207TIP3 H163195 11.440 11.376 12.363 -1.7085 2.8024 0.4818 2207TIP3 H263196 11.374 11.394 12.498 -2.7484 -1.1300 0.6149 2208TIP3 OH263197 2.203 6.390 10.251 0.4344 0.2938 0.2836 2208TIP3 H163198 2.138 6.368 10.317 0.5564 0.9778 0.6459 2208TIP3 H263199 2.196 6.485 10.241 0.6022 0.2363 -0.4956 2209TIP3 OH263200 10.026 7.415 11.095 -0.2165 -0.2552 -0.2286 2209TIP3 H163201 9.968 7.491 11.086 -2.0658 -1.5947 -0.2332 2209TIP3 H263202 10.112 7.448 11.069 -1.4314 1.1952 -2.8572 2210TIP3 OH263203 8.819 2.416 4.456 0.0297 0.1124 -0.3997 2210TIP3 H163204 8.739 2.407 4.404 0.7568 0.2689 -1.5756 2210TIP3 H263205 8.885 2.367 4.407 0.3895 -1.1133 1.2101 2211TIP3 OH263206 7.106 4.890 10.266 -0.5722 -0.1990 0.2847 2211TIP3 H163207 7.163 4.821 10.301 -0.5106 -0.0044 0.5818 2211TIP3 H263208 7.019 4.869 10.300 -0.6643 -0.4651 -0.1228 2212TIP3 OH263209 7.087 1.844 10.980 0.3853 -0.2063 0.1549 2212TIP3 H163210 7.077 1.825 10.887 -1.7032 -1.7925 0.6231 2212TIP3 H263211 7.181 1.857 10.992 0.9233 -1.7578 -1.8623 2213TIP3 OH263212 8.789 9.540 13.221 0.4675 0.2269 -0.3772 2213TIP3 H163213 8.713 9.496 13.184 0.0815 -0.2155 0.8813 2213TIP3 H263214 8.753 9.614 13.269 1.0309 1.3061 -1.5667 2214TIP3 OH263215 7.509 2.446 2.436 -0.0887 0.7722 -0.0635 2214TIP3 H163216 7.465 2.518 2.481 -0.6561 1.1319 -1.1418 2214TIP3 H263217 7.601 2.473 2.431 0.3066 0.0582 2.1225 2215TIP3 OH263218 9.384 10.289 2.548 -0.3442 0.2366 -0.1048 2215TIP3 H163219 9.290 10.299 2.535 -0.7265 -1.9633 0.3776 2215TIP3 H263220 9.409 10.218 2.489 0.8280 0.2166 0.3826 2216TIP3 OH263221 8.011 10.786 -0.026 0.0927 -0.3354 -0.8474 2216TIP3 H163222 8.049 10.838 0.044 0.0729 1.3508 -2.0422 2216TIP3 H263223 7.941 10.735 0.017 -0.2776 1.0575 0.2642 2217TIP3 OH263224 9.801 7.911 12.223 -0.0491 -0.5954 0.8764 2217TIP3 H163225 9.843 7.833 12.259 0.3007 -0.9244 -0.2219 2217TIP3 H263226 9.861 7.942 12.156 -1.5159 -1.0811 -0.7373 2218TIP3 OH263227 6.213 10.911 1.798 0.1317 -0.2462 0.3615 2218TIP3 H163228 6.202 11.005 1.810 0.3520 0.3325 -2.9652 2218TIP3 H263229 6.145 10.887 1.735 0.3188 -2.2697 0.8617 2219TIP3 OH263230 5.241 1.885 9.492 -0.7387 0.7564 0.5474 2219TIP3 H163231 5.194 1.963 9.519 -2.0343 0.1601 0.0670 2219TIP3 H263232 5.213 1.817 9.553 -0.2708 0.4570 0.4402 2220TIP3 OH263233 9.934 3.291 9.369 -0.4778 0.2327 0.0679 2220TIP3 H163234 9.994 3.292 9.295 0.0680 2.9135 0.4486 2220TIP3 H263235 9.879 3.213 9.355 0.3406 0.0376 -2.5043 2221TIP3 OH263236 9.777 3.491 0.725 -0.2559 0.5824 0.7445 2221TIP3 H163237 9.771 3.554 0.797 -2.6505 1.4012 -0.0584 2221TIP3 H263238 9.698 3.438 0.733 1.0897 -1.5671 0.6407 2222TIP3 OH263239 2.248 1.933 2.129 -0.0969 0.0625 0.3430 2222TIP3 H163240 2.270 1.841 2.113 -0.0464 0.5153 -2.8208 2222TIP3 H263241 2.333 1.977 2.134 -0.0800 0.3294 -1.4594 2223TIP3 OH263242 9.000 3.643 9.450 0.0374 -0.7820 -0.1474 2223TIP3 H163243 8.934 3.581 9.480 0.1750 -0.9118 -0.1139 2223TIP3 H263244 9.013 3.621 9.358 -0.5882 -0.2039 -0.3860 2224TIP3 OH263245 2.056 11.266 10.443 -0.3485 0.1006 0.4001 2224TIP3 H163246 2.111 11.197 10.406 -0.8232 -0.3745 0.5686 2224TIP3 H263247 2.109 11.346 10.434 0.5778 -0.4193 1.0215 2225TIP3 OH263248 0.665 11.288 11.783 -0.4548 0.5461 0.0143 2225TIP3 H163249 0.640 11.231 11.710 1.5500 -0.4971 0.0544 2225TIP3 H263250 0.675 11.375 11.744 -0.3260 0.1901 -0.7637 2226TIP3 OH263251 2.406 2.533 13.027 -0.5085 0.8008 -0.3768 2226TIP3 H163252 2.372 2.607 12.977 -1.6779 0.5986 0.0788 2226TIP3 H263253 2.339 2.516 13.093 0.7615 0.7395 0.9390 2227TIP3 OH263254 2.169 0.226 9.187 -0.4053 -0.2602 -1.0813 2227TIP3 H163255 2.124 0.230 9.102 -1.3864 -1.6317 -0.6499 2227TIP3 H263256 2.148 0.140 9.221 -0.9918 0.6814 1.0915 2228TIP3 OH263257 8.501 6.336 12.693 -0.0581 0.2417 0.5338 2228TIP3 H163258 8.465 6.398 12.756 0.5623 -0.3602 1.5215 2228TIP3 H263259 8.482 6.250 12.730 -1.4455 -0.2120 -1.1178 2229TIP3 OH263260 1.337 0.969 2.067 0.1309 -0.4529 -0.1712 2229TIP3 H163261 1.272 1.010 2.010 0.0476 -1.3142 -0.7140 2229TIP3 H263262 1.299 0.884 2.090 1.2574 -1.1887 -0.9078 2230TIP3 OH263263 6.325 3.677 11.958 -0.4443 -0.7017 0.0149 2230TIP3 H163264 6.352 3.586 11.966 -2.7745 -1.4216 0.4744 2230TIP3 H263265 6.360 3.706 11.874 -1.5766 -2.7741 -1.2596 2231TIP3 OH263266 3.805 3.064 10.806 -0.1901 0.6276 -0.0083 2231TIP3 H163267 3.729 3.111 10.771 -1.0240 -1.0358 -0.5184 2231TIP3 H263268 3.771 3.019 10.883 -0.3821 -1.9765 -1.5062 2232TIP3 OH263269 3.749 0.310 11.948 -0.2804 -0.1002 -0.6407 2232TIP3 H163270 3.757 0.355 12.032 -0.7305 3.2664 -2.2111 2232TIP3 H263271 3.671 0.256 11.957 0.9758 -1.6783 1.7799 2233TIP3 OH263272 3.181 3.825 11.807 -0.0452 -0.4489 -0.2627 2233TIP3 H163273 3.208 3.737 11.832 1.8328 -0.5350 -2.3584 2233TIP3 H263274 3.217 3.881 11.876 0.1618 -1.1479 0.2108 2234TIP3 OH263275 10.491 10.761 10.626 0.0204 0.4384 -0.2602 2234TIP3 H163276 10.489 10.709 10.707 0.0610 0.9186 0.0514 2234TIP3 H263277 10.527 10.846 10.652 -0.5450 0.8100 -0.6578 2235TIP3 OH263278 2.262 2.521 3.258 0.6703 0.1471 -0.0016 2235TIP3 H163279 2.226 2.568 3.184 0.6247 1.9033 1.0802 2235TIP3 H263280 2.338 2.573 3.285 0.1770 0.0449 1.6943 2236TIP3 OH263281 10.695 1.516 9.907 0.0377 -0.5152 -0.1981 2236TIP3 H163282 10.758 1.561 9.963 1.1885 -1.0155 -1.0627 2236TIP3 H263283 10.644 1.461 9.967 0.3973 -0.0823 0.5093 2237TIP3 OH263284 0.139 0.718 13.407 0.3412 0.5943 -0.2430 2237TIP3 H163285 0.232 0.702 13.426 -0.1008 -1.0927 0.6719 2237TIP3 H263286 0.093 0.691 13.487 -0.8226 3.4314 0.1471 2238TIP3 OH263287 2.572 3.151 10.285 0.2402 -0.2296 -0.4523 2238TIP3 H163288 2.539 3.234 10.320 0.1749 0.4944 -2.1400 2238TIP3 H263289 2.610 3.107 10.361 1.2619 1.8139 0.3027 2239TIP3 OH263290 11.362 2.465 12.842 0.0970 0.0433 0.2213 2239TIP3 H163291 11.268 2.478 12.828 0.0412 -1.1883 -0.8344 2239TIP3 H263292 11.395 2.438 12.756 0.8759 -2.3879 1.1929 2240TIP3 OH263293 2.418 3.598 3.577 -0.2058 0.1795 0.1815 2240TIP3 H163294 2.466 3.599 3.660 -2.2326 0.8309 1.3888 2240TIP3 H263295 2.415 3.505 3.553 -0.9011 -0.2105 1.6541 2241TIP3 OH263296 4.837 9.188 10.826 0.1854 -0.2714 -0.2601 2241TIP3 H163297 4.884 9.241 10.890 -1.2430 -0.1029 0.6843 2241TIP3 H263298 4.906 9.150 10.772 1.4234 -0.2342 1.2232 2242TIP3 OH263299 10.539 8.634 10.245 -0.6788 0.1715 -0.2096 2242TIP3 H163300 10.534 8.606 10.337 0.5697 0.5808 0.0057 2242TIP3 H263301 10.582 8.560 10.201 1.0624 0.9629 0.0456 2243TIP3 OH263302 4.524 8.190 0.911 0.2184 0.5708 -0.4977 2243TIP3 H163303 4.589 8.245 0.954 -0.0524 -1.1892 2.4438 2243TIP3 H263304 4.571 8.111 0.886 -0.2125 0.4211 -0.8501 2244TIP3 OH263305 4.256 3.853 11.110 -0.8396 0.3398 -0.6074 2244TIP3 H163306 4.318 3.843 11.182 -0.8924 -1.4177 -0.7616 2244TIP3 H263307 4.183 3.796 11.133 -2.1215 1.8547 -0.7695 2245TIP3 OH263308 5.753 10.440 10.397 -0.6700 0.0152 0.4300 2245TIP3 H163309 5.824 10.504 10.406 -0.4347 -0.1639 -0.0871 2245TIP3 H263310 5.697 10.455 10.472 1.7450 -2.1242 2.8964 2246TIP3 OH263311 9.252 0.517 9.658 -0.6903 0.0220 0.2827 2246TIP3 H163312 9.272 0.566 9.739 -1.4539 -0.9666 1.0973 2246TIP3 H263313 9.195 0.576 9.608 -0.0906 0.7054 0.3767 2247TIP3 OH263314 4.604 7.546 9.919 -0.6285 0.4861 0.0420 2247TIP3 H163315 4.545 7.617 9.944 -0.3030 0.5880 0.5505 2247TIP3 H263316 4.684 7.563 9.969 -0.2253 0.2633 -0.5148 2248TIP3 OH263317 9.131 10.525 11.825 0.1694 -0.9143 0.2610 2248TIP3 H163318 9.057 10.534 11.885 0.8830 2.5381 0.8215 2248TIP3 H263319 9.197 10.476 11.875 -0.9186 -2.1834 0.5038 2249TIP3 OH263320 4.291 2.655 1.970 0.2880 0.0197 0.0080 2249TIP3 H163321 4.343 2.654 1.890 -1.3795 2.5049 -1.2389 2249TIP3 H263322 4.308 2.741 2.009 -0.3641 -0.4139 1.3196 2250TIP3 OH263323 1.041 5.264 10.798 0.2741 0.2856 0.6753 2250TIP3 H163324 0.984 5.216 10.739 2.6335 -0.4881 -1.1530 2250TIP3 H263325 1.017 5.234 10.885 -3.4900 1.6347 0.2720 2251TIP3 OH263326 0.287 7.450 10.710 0.1975 -0.6741 -0.2349 2251TIP3 H163327 0.218 7.383 10.712 -1.1451 0.6711 0.4759 2251TIP3 H263328 0.240 7.532 10.695 1.7665 0.1695 -0.7220 2252TIP3 OH263329 7.005 3.172 3.707 0.0859 0.2179 0.1291 2252TIP3 H163330 6.951 3.232 3.656 0.3707 -0.1677 -0.6484 2252TIP3 H263331 6.943 3.105 3.738 0.1986 -0.6593 -1.4138 2253TIP3 OH263332 5.168 1.584 2.773 0.0022 -0.2718 -0.6221 2253TIP3 H163333 5.240 1.639 2.741 -1.3069 1.9566 0.0854 2253TIP3 H263334 5.123 1.638 2.838 -0.8685 -2.5193 0.7735 2254TIP3 OH263335 11.206 10.063 0.491 0.5561 0.2659 -0.3143 2254TIP3 H163336 11.140 10.127 0.464 -0.3402 -0.6836 -0.4170 2254TIP3 H263337 11.227 10.015 0.411 -0.5928 -1.1834 0.2150 2255TIP3 OH263338 0.555 1.285 13.125 -0.0911 -0.3548 0.1245 2255TIP3 H163339 0.559 1.366 13.074 0.3032 0.1172 0.8926 2255TIP3 H263340 0.532 1.312 13.213 1.3169 -0.9134 0.7066 2256TIP3 OH263341 5.460 9.072 11.450 -0.3311 0.1189 -0.5598 2256TIP3 H163342 5.467 8.979 11.473 1.2715 0.3418 -0.0597 2256TIP3 H263343 5.471 9.074 11.355 0.2056 -0.1583 -0.5080 2257TIP3 OH263344 8.685 2.276 10.034 0.5013 -0.1151 0.4757 2257TIP3 H163345 8.748 2.330 9.987 0.6665 1.3035 2.2014 2257TIP3 H263346 8.605 2.329 10.037 0.4983 -0.1565 1.7286 2258TIP3 OH263347 10.001 2.343 1.739 0.0309 0.3919 -0.1072 2258TIP3 H163348 9.934 2.405 1.768 0.9046 0.9254 0.8666 2258TIP3 H263349 9.967 2.308 1.657 -1.3478 0.7810 0.2563 2259TIP3 OH263350 7.773 0.450 12.236 0.2563 -0.1141 -1.0824 2259TIP3 H163351 7.760 0.449 12.331 -0.2131 -0.5067 -1.1483 2259TIP3 H263352 7.798 0.540 12.216 -1.4804 0.4439 -0.8327 2260TIP3 OH263353 6.055 3.199 10.827 -0.4583 -0.1328 -0.5213 2260TIP3 H163354 5.963 3.202 10.854 -0.9197 -1.2281 -1.8042 2260TIP3 H263355 6.052 3.162 10.738 1.2480 -0.5606 -0.4347 2261TIP3 OH263356 7.230 1.641 1.566 0.3600 0.3100 0.2187 2261TIP3 H163357 7.172 1.702 1.520 -0.1865 -0.4022 -0.0703 2261TIP3 H263358 7.176 1.607 1.638 0.2945 -0.5883 -0.2360 2262TIP3 OH263359 0.000 5.181 0.669 0.2651 0.1588 0.2772 2262TIP3 H163360 0.092 5.195 0.691 0.6496 -1.8801 0.1349 2262TIP3 H263361 0.001 5.112 0.602 -1.3170 0.8873 -0.5593 2263TIP3 OH263362 9.779 0.387 10.521 0.7083 0.3799 -0.2796 2263TIP3 H163363 9.823 0.428 10.595 -3.3918 -1.3202 3.6283 2263TIP3 H263364 9.815 0.299 10.517 0.5508 0.2885 0.1855 2264TIP3 OH263365 9.989 7.040 8.528 0.0402 -0.5116 0.1263 2264TIP3 H163366 10.069 7.077 8.563 0.5345 -2.6645 1.4181 2264TIP3 H263367 9.936 7.116 8.504 2.4805 0.9751 -0.9446 2265TIP3 OH263368 10.834 3.122 11.978 -0.3828 -0.2651 0.5570 2265TIP3 H163369 10.754 3.126 11.925 0.3791 0.2814 -0.5931 2265TIP3 H263370 10.862 3.213 11.985 -0.8850 -0.2215 2.6182 2266TIP3 OH263371 4.528 6.950 10.911 0.2698 0.1475 -0.1262 2266TIP3 H163372 4.436 6.927 10.900 0.0610 0.4704 0.7866 2266TIP3 H263373 4.570 6.869 10.940 0.0871 0.2060 0.3208 2267TIP3 OH263374 5.734 1.833 11.396 -0.0360 0.2537 0.1988 2267TIP3 H163375 5.685 1.790 11.467 -0.2439 -0.4173 -0.3423 2267TIP3 H263376 5.802 1.771 11.372 -2.0123 -1.1108 -2.4769 2268TIP3 OH263377 11.087 6.496 9.782 0.6097 0.2164 0.4608 2268TIP3 H163378 11.032 6.419 9.767 -1.5687 1.8124 -0.3539 2268TIP3 H263379 11.118 6.486 9.871 -0.9720 -0.8498 0.9404 2269TIP3 OH263380 4.739 7.525 11.554 -0.3372 0.2419 -0.6289 2269TIP3 H163381 4.810 7.540 11.617 0.8814 2.1393 -2.3197 2269TIP3 H263382 4.661 7.561 11.596 0.0165 -0.3479 0.5756 2270TIP3 OH263383 4.969 5.148 3.537 0.7832 0.3323 -0.4954 2270TIP3 H163384 4.941 5.095 3.612 3.0648 0.0055 0.2012 2270TIP3 H263385 4.914 5.117 3.465 0.6665 -1.5838 0.3435 2271TIP3 OH263386 0.157 1.729 12.421 -0.1816 -0.1679 -0.2345 2271TIP3 H163387 0.231 1.715 12.362 0.4829 -0.9170 0.7320 2271TIP3 H263388 0.113 1.644 12.425 0.8299 -0.6788 1.6788 2272TIP3 OH263389 5.388 5.673 1.376 0.4072 0.1204 -0.0270 2272TIP3 H163390 5.336 5.731 1.431 1.7764 0.4210 1.0188 2272TIP3 H263391 5.479 5.690 1.403 1.0382 -0.5323 -1.6239 2273TIP3 OH263392 2.933 7.092 10.245 0.4601 -0.0987 -0.5975 2273TIP3 H163393 2.984 7.160 10.201 1.0195 -0.1692 -0.0743 2273TIP3 H263394 2.994 7.019 10.255 -0.3026 -0.9093 -1.6727 2274TIP3 OH263395 2.785 6.293 11.178 -0.4250 0.3388 0.1477 2274TIP3 H163396 2.863 6.338 11.144 -0.6643 0.2890 -0.4901 2274TIP3 H263397 2.751 6.352 11.245 -0.7167 1.1119 -0.6613 2275TIP3 OH263398 8.746 8.888 9.985 0.3075 0.1085 0.0419 2275TIP3 H163399 8.809 8.817 9.996 -0.4582 -0.3689 1.6021 2275TIP3 H263400 8.770 8.929 9.902 0.8315 -1.9120 -0.8632 2276TIP3 OH263401 3.603 1.048 11.283 0.3095 0.9551 -0.2634 2276TIP3 H163402 3.616 0.979 11.218 -0.0095 1.3451 -0.7495 2276TIP3 H263403 3.653 1.122 11.249 0.6758 0.9609 0.2714 2277TIP3 OH263404 4.792 6.908 0.869 0.3316 -0.1670 0.2974 2277TIP3 H163405 4.819 6.996 0.844 0.5010 -0.2000 0.3616 2277TIP3 H263406 4.696 6.911 0.868 0.2601 -0.7674 -2.5240 2278TIP3 OH263407 9.617 3.947 12.343 -0.3744 -0.5464 0.4401 2278TIP3 H163408 9.644 3.858 12.320 0.9388 0.3213 -1.7008 2278TIP3 H263409 9.593 3.942 12.435 0.5778 -2.9069 0.6252 2279TIP3 OH263410 6.061 6.695 10.748 -0.2513 -0.0102 -0.1771 2279TIP3 H163411 6.091 6.617 10.795 1.5225 -0.4089 -1.8342 2279TIP3 H263412 5.988 6.663 10.695 -0.2381 -0.2874 -0.0343 2280TIP3 OH263413 10.397 9.936 11.721 -0.1204 0.3839 0.6452 2280TIP3 H163414 10.371 10.021 11.685 -1.2895 0.5575 1.8066 2280TIP3 H263415 10.371 9.941 11.813 3.5328 0.2987 1.8209 2281TIP3 OH263416 10.952 4.107 1.588 -0.5018 0.2802 0.4141 2281TIP3 H163417 10.915 4.087 1.503 0.7108 -0.2225 -0.0099 2281TIP3 H263418 11.019 4.041 1.602 0.1982 1.1160 1.1771 2282TIP3 OH263419 4.853 4.321 10.460 0.1048 -0.4675 -0.2489 2282TIP3 H163420 4.790 4.346 10.528 2.0926 -1.5675 2.1871 2282TIP3 H263421 4.801 4.272 10.396 -1.7152 -0.2185 0.9651 2283TIP3 OH263422 5.708 5.104 13.092 0.1448 -0.3087 0.6273 2283TIP3 H163423 5.714 5.186 13.043 0.7195 1.3560 3.2878 2283TIP3 H263424 5.624 5.108 13.136 0.3524 -0.9558 1.1043 2284TIP3 OH263425 5.232 7.195 0.228 0.4382 0.6732 -0.3442 2284TIP3 H163426 5.257 7.256 0.159 0.7613 -1.5039 -2.2636 2284TIP3 H263427 5.296 7.212 0.298 1.6256 1.3317 -1.5327 2285TIP3 OH263428 0.119 11.149 9.465 0.2024 -0.4442 0.1721 2285TIP3 H163429 0.119 11.214 9.395 -1.9998 -0.2558 0.2721 2285TIP3 H263430 0.119 11.064 9.419 -1.9425 -0.3233 -0.1320 2286TIP3 OH263431 1.254 6.729 1.361 0.4703 0.1909 0.3717 2286TIP3 H163432 1.262 6.773 1.446 -1.0293 1.5372 -0.1471 2286TIP3 H263433 1.227 6.798 1.300 -1.3882 -1.2858 -0.5931 2287TIP3 OH263434 2.445 11.591 0.042 0.0553 -0.7020 -0.5429 2287TIP3 H163435 2.456 11.612 0.135 1.8938 -0.1708 -0.8501 2287TIP3 H263436 2.416 11.500 0.042 0.2069 -0.7694 0.5414 2288TIP3 OH263437 7.519 2.085 1.799 0.7484 -0.3975 -0.2495 2288TIP3 H163438 7.449 2.032 1.761 0.4080 0.0427 -0.2330 2288TIP3 H263439 7.532 2.049 1.886 0.5206 -0.4606 -0.2413 2289TIP3 OH263440 1.310 8.697 10.182 1.2330 0.4487 -0.1088 2289TIP3 H163441 1.331 8.639 10.255 2.7785 -0.5579 -1.3015 2289TIP3 H263442 1.347 8.781 10.206 1.9777 0.0478 0.1683 2290TIP3 OH263443 1.061 2.986 12.791 0.4135 0.2866 0.7426 2290TIP3 H163444 1.031 2.917 12.851 -0.4455 0.8206 0.9550 2290TIP3 H263445 1.023 2.961 12.707 0.1614 0.4539 0.8040 2291TIP3 OH263446 6.717 1.146 10.622 0.1118 0.2834 0.1507 2291TIP3 H163447 6.629 1.118 10.645 0.1915 0.4211 0.6405 2291TIP3 H263448 6.763 1.066 10.598 -0.6998 0.4150 -2.0930 2292TIP3 OH263449 4.082 9.293 11.060 0.2860 -0.0224 0.1709 2292TIP3 H163450 4.139 9.227 11.102 1.3234 1.1074 0.6076 2292TIP3 H263451 4.044 9.341 11.134 0.8741 0.9521 -0.1456 2293TIP3 OH263452 10.900 5.427 10.901 0.0793 0.4281 0.1230 2293TIP3 H163453 10.936 5.439 10.813 -0.6437 -1.0235 -0.3995 2293TIP3 H263454 10.974 5.396 10.953 0.5761 1.5541 0.1162 2294TIP3 OH263455 2.699 9.248 11.639 0.4395 -0.5801 -0.5533 2294TIP3 H163456 2.662 9.177 11.692 -0.0117 -0.8018 -1.1493 2294TIP3 H263457 2.779 9.273 11.684 -0.9457 0.6373 1.3637 2295TIP3 OH263458 0.922 1.093 11.749 0.0546 0.4135 0.2113 2295TIP3 H163459 0.914 1.017 11.690 -0.8793 1.2935 -0.8539 2295TIP3 H263460 0.996 1.142 11.714 -0.2778 0.7506 -0.0345 2296TIP3 OH263461 6.648 1.749 12.195 -0.1215 -0.5447 -0.0531 2296TIP3 H163462 6.706 1.712 12.129 0.8417 0.2130 0.3311 2296TIP3 H263463 6.560 1.735 12.161 0.3422 1.8689 -2.6822 2297TIP3 OH263464 5.018 1.622 9.658 0.4830 0.3543 0.1333 2297TIP3 H163465 5.048 1.709 9.684 2.1868 -0.0974 -0.2134 2297TIP3 H263466 5.080 1.562 9.697 0.7603 -0.5570 -1.6023 2298TIP3 OH263467 3.001 9.162 8.744 0.4133 -0.3589 0.3316 2298TIP3 H163468 3.056 9.188 8.670 -0.6633 -0.4996 -0.5422 2298TIP3 H263469 3.060 9.116 8.803 1.5338 0.7430 0.1131 2299TIP3 OH263470 4.117 5.253 12.429 -0.4129 0.6618 -0.0608 2299TIP3 H163471 4.209 5.275 12.416 -0.5823 1.0168 -0.6707 2299TIP3 H263472 4.116 5.157 12.429 0.4017 0.5550 3.1826 2300TIP3 OH263473 3.942 2.749 9.493 0.3956 -0.1910 -0.4907 2300TIP3 H163474 3.870 2.761 9.432 -0.4186 -0.8754 0.3083 2300TIP3 H263475 4.020 2.772 9.443 -0.2337 -0.8665 -1.8213 2301TIP3 OH263476 10.044 11.228 12.301 0.0163 0.2821 -0.1765 2301TIP3 H163477 10.065 11.314 12.267 -2.4805 0.8652 -0.4449 2301TIP3 H263478 9.976 11.194 12.243 1.7491 -2.4295 -0.8022 2302TIP3 OH263479 5.939 8.264 8.916 0.3877 -0.6215 0.6504 2302TIP3 H163480 5.958 8.338 8.859 0.6990 1.7010 3.5130 2302TIP3 H263481 6.025 8.228 8.938 0.2862 -1.3470 -0.1215 2303TIP3 OH263482 10.969 5.605 2.613 0.1873 -0.0597 -0.4714 2303TIP3 H163483 10.962 5.697 2.638 1.7235 0.7237 -2.5836 2303TIP3 H263484 10.976 5.558 2.697 2.8862 2.1253 0.7271 2304TIP3 OH263485 7.062 0.126 10.681 0.2507 -0.2981 -0.3480 2304TIP3 H163486 7.083 0.219 10.674 -0.9693 0.1952 1.7429 2304TIP3 H263487 6.984 0.115 10.627 -0.6025 0.2883 0.7350 2305TIP3 OH263488 2.048 10.957 0.718 -0.1416 0.0112 -0.3778 2305TIP3 H163489 2.059 11.029 0.781 -0.9688 -0.0409 -0.1575 2305TIP3 H263490 2.067 10.878 0.769 1.0874 0.0737 -0.7021 2306TIP3 OH263491 10.201 6.108 0.377 -1.1145 -0.2055 0.0471 2306TIP3 H163492 10.274 6.088 0.318 -1.6383 0.9164 -1.0409 2306TIP3 H263493 10.144 6.032 0.371 -0.0122 -1.1634 1.0173 2307TIP3 OH263494 6.767 2.842 10.194 0.4075 -0.1816 0.1757 2307TIP3 H163495 6.776 2.808 10.105 2.0851 -0.0564 0.2648 2307TIP3 H263496 6.720 2.774 10.242 -0.8431 -0.0954 -0.8603 2308TIP3 OH263497 3.829 5.514 11.712 0.2819 0.1873 -0.0483 2308TIP3 H163498 3.884 5.582 11.672 0.3284 -0.1137 -0.4956 2308TIP3 H263499 3.849 5.520 11.806 1.2418 -0.0537 -0.2242 2309TIP3 OH263500 9.875 2.837 2.441 -0.2260 0.0970 -0.4596 2309TIP3 H163501 9.909 2.807 2.357 1.1896 -0.6894 0.3556 2309TIP3 H263502 9.814 2.769 2.468 0.0181 -0.1174 -0.4365 2310TIP3 OH263503 6.399 1.875 12.271 0.1953 0.1905 -0.3121 2310TIP3 H163504 6.443 1.937 12.212 1.0386 -0.2868 -0.1868 2310TIP3 H263505 6.384 1.797 12.218 4.4689 -1.7980 1.0089 2311TIP3 OH263506 3.150 2.618 11.790 -0.3279 0.0572 0.2792 2311TIP3 H163507 3.055 2.614 11.802 -0.1743 0.7597 1.9786 2311TIP3 H263508 3.173 2.708 11.812 0.7677 -0.1595 0.0802 2312TIP3 OH263509 5.417 10.170 10.527 0.3592 0.0954 -0.3456 2312TIP3 H163510 5.506 10.190 10.556 0.0237 0.0873 0.7327 2312TIP3 H263511 5.413 10.074 10.528 0.0536 0.1184 0.4939 2313TIP3 OH263512 5.697 8.548 1.509 -0.0457 -0.5333 -0.3865 2313TIP3 H163513 5.716 8.490 1.434 2.6913 -0.8781 0.4650 2313TIP3 H263514 5.716 8.636 1.476 0.6543 -0.6349 -0.2727 2314TIP3 OH263515 11.219 6.106 0.665 0.6486 -0.0368 0.5828 2314TIP3 H163516 11.168 6.055 0.602 2.0770 -1.6229 0.6315 2314TIP3 H263517 11.227 6.192 0.625 2.8397 -1.3906 -2.2964 2315TIP3 OH263518 4.967 3.990 13.002 -0.2741 -0.2084 -0.1947 2315TIP3 H163519 5.008 4.070 13.037 -0.9356 -1.1318 3.0088 2315TIP3 H263520 5.027 3.920 13.027 -0.2608 -0.8734 -1.9847 2316TIP3 OH263521 3.951 10.270 9.793 -0.2509 0.5829 -0.1467 2316TIP3 H163522 4.038 10.273 9.752 -0.4644 0.4869 -0.6163 2316TIP3 H263523 3.952 10.192 9.847 -0.1371 0.4247 -0.3749 2317TIP3 OH263524 3.319 10.490 3.242 0.4674 -0.7494 -0.2896 2317TIP3 H163525 3.283 10.552 3.178 -1.2467 -2.4329 -1.0797 2317TIP3 H263526 3.335 10.543 3.320 -0.7779 0.7322 -0.9684 2318TIP3 OH263527 2.141 10.365 3.163 -0.4013 -0.0636 -0.6858 2318TIP3 H163528 2.073 10.387 3.227 -1.0995 1.3022 -1.8634 2318TIP3 H263529 2.103 10.387 3.078 1.3113 0.2416 -1.4103 2319TIP3 OH263530 3.482 8.142 10.933 -0.2951 0.2263 0.4314 2319TIP3 H163531 3.418 8.120 11.000 -0.7189 0.2804 0.0518 2319TIP3 H263532 3.442 8.213 10.883 -0.6137 -0.7242 -0.7370 2320TIP3 OH263533 9.575 0.447 12.605 0.6757 -0.0174 -0.5928 2320TIP3 H163534 9.533 0.419 12.523 0.7845 -0.2406 -0.5720 2320TIP3 H263535 9.668 0.448 12.585 0.5672 4.0260 -1.7850 2321TIP3 OH263536 10.239 2.385 13.331 -0.1032 -0.1142 0.8914 2321TIP3 H163537 10.304 2.450 13.306 1.5805 -1.5438 1.3851 2321TIP3 H263538 10.201 2.356 13.248 0.6293 0.0173 0.5009 2322TIP3 OH263539 0.976 4.046 11.365 0.0009 -0.0663 -0.5308 2322TIP3 H163540 0.902 4.067 11.307 0.3217 0.7165 -0.6754 2322TIP3 H263541 0.988 3.952 11.357 -0.9017 -0.1833 -0.6055 2323TIP3 OH263542 10.031 8.101 1.461 0.2192 0.0635 0.7519 2323TIP3 H163543 10.116 8.061 1.483 0.8169 -1.2642 -3.1248 2323TIP3 H263544 9.976 8.027 1.435 -1.2062 1.1701 0.4746 2324TIP3 OH263545 0.075 4.440 10.787 0.1648 0.3272 0.2181 2324TIP3 H163546 0.108 4.520 10.829 1.0150 0.1838 -0.1628 2324TIP3 H263547 0.085 4.372 10.853 0.8526 0.2415 0.0335 2325TIP3 OH263548 9.357 8.437 9.153 -0.7072 -0.3226 0.9807 2325TIP3 H163549 9.389 8.362 9.103 -1.2634 0.5609 -0.8115 2325TIP3 H263550 9.434 8.492 9.166 -0.6671 -0.2585 0.5031 2326TIP3 OH263551 1.707 1.594 0.926 0.0812 0.1717 0.6058 2326TIP3 H163552 1.633 1.651 0.905 0.4850 0.7849 0.8221 2326TIP3 H263553 1.771 1.652 0.969 0.9783 -0.1882 -0.1939 2327TIP3 OH263554 5.799 8.977 9.048 0.2314 0.4569 0.0956 2327TIP3 H163555 5.857 9.046 9.079 0.4004 -0.1758 1.2388 2327TIP3 H263556 5.714 9.020 9.038 0.3257 0.8307 0.8241 2328TIP3 OH263557 5.707 7.447 10.115 -0.5415 0.5682 -0.3286 2328TIP3 H163558 5.637 7.461 10.051 -0.8275 0.6209 -0.0069 2328TIP3 H263559 5.713 7.352 10.124 -2.7391 0.5481 1.9725 2329TIP3 OH263560 1.833 3.353 11.990 -0.3565 0.0848 0.1621 2329TIP3 H163561 1.924 3.333 12.011 -0.5003 -0.5444 0.2035 2329TIP3 H263562 1.782 3.291 12.042 -0.8262 0.6480 0.3913 2330TIP3 OH263563 3.325 5.017 11.946 0.5471 0.2630 0.2830 2330TIP3 H163564 3.417 4.997 11.927 0.2320 -1.6902 0.6505 2330TIP3 H263565 3.301 5.081 11.879 1.7312 -0.4183 -0.8496 2331TIP3 OH263566 1.217 9.849 10.277 -0.3056 -0.5567 0.4121 2331TIP3 H163567 1.182 9.923 10.228 0.1988 -0.3923 0.2942 2331TIP3 H263568 1.193 9.772 10.224 1.8999 -0.2618 -1.1649 2332TIP3 OH263569 11.289 10.925 11.796 0.1571 -0.3785 -0.2140 2332TIP3 H163570 11.374 10.964 11.774 0.7428 -2.3065 -1.6769 2332TIP3 H263571 11.252 10.983 11.862 1.6566 1.7029 -1.1082 2333TIP3 OH263572 2.211 3.976 2.353 0.1618 0.2047 -0.3239 2333TIP3 H163573 2.222 3.956 2.446 1.7213 2.6363 0.0920 2333TIP3 H263574 2.297 4.007 2.325 -1.6214 5.6170 -0.9021 2334TIP3 OH263575 3.894 5.019 12.013 0.7292 0.2783 -0.0809 2334TIP3 H163576 3.980 5.017 11.972 0.9104 0.7208 0.2682 2334TIP3 H263577 3.883 4.931 12.049 0.6954 -0.0213 -0.7996 2335TIP3 OH263578 8.335 11.590 0.213 0.1070 -0.1265 -0.0468 2335TIP3 H163579 8.353 11.510 0.261 -0.2897 0.5351 1.2312 2335TIP3 H263580 8.413 11.604 0.159 0.6128 -0.8068 0.4992 2336TIP3 OH263581 6.559 1.044 12.049 0.1949 -0.4802 -0.2492 2336TIP3 H163582 6.490 1.018 12.110 0.1817 0.1862 0.0341 2336TIP3 H263583 6.638 1.049 12.102 0.3540 -0.7054 -0.4606 2337TIP3 OH263584 10.933 10.839 9.555 -0.1514 -0.3983 0.1497 2337TIP3 H163585 10.997 10.885 9.502 0.8469 -0.7288 1.0248 2337TIP3 H263586 10.921 10.755 9.512 0.2481 -0.4550 0.1458 2338TIP3 OH263587 3.336 4.513 10.655 0.2200 0.1707 0.6062 2338TIP3 H163588 3.397 4.486 10.724 -0.7904 -0.3572 1.3198 2338TIP3 H263589 3.386 4.573 10.601 1.1644 0.2926 1.5802 2339TIP3 OH263590 0.349 0.537 12.195 0.3067 -0.2946 0.0425 2339TIP3 H163591 0.393 0.505 12.274 0.2587 0.2786 0.3095 2339TIP3 H263592 0.272 0.481 12.186 -1.0749 1.1645 1.8513 2340TIP3 OH263593 2.002 9.581 10.500 0.4303 0.4215 -0.3099 2340TIP3 H163594 2.076 9.641 10.508 -1.0102 2.0626 2.1884 2340TIP3 H263595 1.927 9.639 10.484 -0.8321 -0.7645 1.0282 2341TIP3 OH263596 5.732 2.181 10.226 -0.1623 0.0205 0.1691 2341TIP3 H163597 5.787 2.241 10.177 0.8678 -0.8842 0.1818 2341TIP3 H263598 5.793 2.118 10.265 -1.0032 0.2573 1.9929 2342TIP3 OH263599 9.372 7.744 11.193 -0.1198 -0.0670 -0.0854 2342TIP3 H163600 9.409 7.820 11.149 -0.4858 0.1239 -0.0733 2342TIP3 H263601 9.442 7.680 11.195 0.1799 0.2568 -0.1354 2343TIP3 OH263602 9.316 5.695 12.321 -0.0593 -0.3091 -0.5010 2343TIP3 H163603 9.312 5.611 12.274 0.9280 0.2624 -1.6550 2343TIP3 H263604 9.378 5.679 12.392 0.5624 -0.3960 -1.0601 2344TIP3 OH263605 1.361 10.474 11.804 -0.1697 -0.0543 0.2714 2344TIP3 H163606 1.310 10.495 11.726 0.4500 -0.4738 -0.2506 2344TIP3 H263607 1.372 10.559 11.848 1.4837 0.6290 -1.3226 2345TIP3 OH263608 1.247 8.478 11.411 -0.3966 0.5556 0.3353 2345TIP3 H163609 1.248 8.402 11.469 -0.8524 1.5350 1.6786 2345TIP3 H263610 1.179 8.534 11.446 -0.7154 1.1810 -1.2018 2346TIP3 OH263611 5.901 2.062 9.149 0.8048 -0.3201 -0.3453 2346TIP3 H163612 5.840 2.010 9.096 1.6414 -2.0002 0.2608 2346TIP3 H263613 5.986 2.048 9.108 0.8427 2.0524 -1.2166 2347TIP3 OH263614 7.413 3.908 11.213 -0.4270 0.1840 0.6445 2347TIP3 H163615 7.490 3.896 11.157 -1.0559 0.2124 -0.2479 2347TIP3 H263616 7.422 3.839 11.280 -0.1959 -0.5374 -0.1051 2348TIP3 OH263617 10.864 9.138 13.383 -0.6972 0.0821 0.1496 2348TIP3 H163618 10.883 9.232 13.383 1.2311 -0.2347 1.7123 2348TIP3 H263619 10.782 9.130 13.431 -1.1945 0.9887 -0.5085 2349TIP3 OH263620 7.104 3.192 12.101 -0.5986 0.9162 0.2621 2349TIP3 H163621 7.142 3.274 12.132 -0.9995 0.8543 0.9526 2349TIP3 H263622 7.057 3.158 12.177 1.3125 -1.0265 0.6756 2350TIP3 OH263623 7.172 5.597 11.095 -0.1956 0.3723 -1.0601 2350TIP3 H163624 7.100 5.647 11.057 -1.5826 -1.3313 -0.8146 2350TIP3 H263625 7.200 5.648 11.171 -0.7006 1.3664 -1.5201 2351TIP3 OH263626 1.471 1.112 12.410 -0.6378 -0.2074 -0.1958 2351TIP3 H163627 1.428 1.197 12.419 -0.0809 0.4484 -2.8363 2351TIP3 H263628 1.413 1.062 12.353 0.1946 -0.7100 -0.6192 2352TIP3 OH263629 10.195 4.454 1.503 -0.5164 -1.3721 0.5646 2352TIP3 H163630 10.269 4.394 1.493 0.3116 -0.1970 -0.8637 2352TIP3 H263631 10.235 4.541 1.501 -1.8952 -0.7204 0.3241 2353TIP3 OH263632 7.912 2.749 1.542 0.3239 0.4063 -0.7940 2353TIP3 H163633 7.954 2.750 1.456 0.1352 -0.6332 -0.9183 2353TIP3 H263634 7.839 2.688 1.531 1.9184 -1.9537 0.8205 2354TIP3 OH263635 11.585 3.234 10.425 -0.6583 -0.2253 -0.5052 2354TIP3 H163636 11.535 3.303 10.469 -0.1699 -1.5630 2.3284 2354TIP3 H263637 11.544 3.153 10.454 -0.2822 -1.2214 -2.5817 2355TIP3 OH263638 5.189 8.694 9.888 -0.1194 -0.0743 0.0060 2355TIP3 H163639 5.258 8.669 9.948 -0.2736 -1.1880 -0.2561 2355TIP3 H263640 5.204 8.640 9.810 -1.7384 -0.9333 0.2531 2356TIP3 OH263641 1.633 0.415 12.903 -0.1661 -0.1956 -0.4675 2356TIP3 H163642 1.594 0.453 12.825 1.7030 0.8297 -0.9596 2356TIP3 H263643 1.705 0.362 12.871 0.4901 0.0541 0.5428 2357TIP3 OH263644 1.022 2.172 1.457 0.4516 0.4697 0.0747 2357TIP3 H163645 1.056 2.248 1.504 1.1797 1.6454 -2.2093 2357TIP3 H263646 1.005 2.204 1.369 -2.5312 -1.1753 -0.0913 2358TIP3 OH263647 5.203 4.524 13.362 -0.0557 0.4189 0.2001 2358TIP3 H163648 5.239 4.565 13.441 2.5141 -1.7849 0.3169 2358TIP3 H263649 5.114 4.499 13.386 -0.8716 3.6045 0.8819 2359TIP3 OH263650 4.220 3.868 11.695 -0.0089 -0.6768 -0.4465 2359TIP3 H163651 4.171 3.940 11.735 -1.5524 0.0341 -3.3068 2359TIP3 H263652 4.306 3.870 11.738 -0.6732 1.5901 0.9447 2360TIP3 OH263653 5.905 4.290 10.872 0.0837 0.4031 -0.2441 2360TIP3 H163654 5.831 4.270 10.815 0.4973 -0.0094 -0.6481 2360TIP3 H263655 5.979 4.244 10.832 0.3992 0.1670 0.5750 2361TIP3 OH263656 10.641 10.550 9.988 -0.4886 0.1888 0.0295 2361TIP3 H163657 10.701 10.500 9.932 -0.1219 -0.4111 0.9277 2361TIP3 H263658 10.571 10.488 10.008 0.0095 -0.0075 1.2200 2362TIP3 OH263659 2.978 5.545 9.843 0.4034 0.1244 -0.2276 2362TIP3 H163660 3.035 5.622 9.848 0.4153 0.1796 -1.1544 2362TIP3 H263661 2.995 5.497 9.924 0.5458 0.9949 0.2675 2363TIP3 OH263662 3.130 1.584 13.168 0.0935 0.0918 -0.1012 2363TIP3 H163663 3.178 1.600 13.087 1.5226 0.6821 0.8315 2363TIP3 H263664 3.097 1.669 13.194 -1.3513 -0.2769 -0.6278 2364TIP3 OH263665 5.991 3.355 10.376 -0.5206 -0.1806 -0.0274 2364TIP3 H163666 5.906 3.393 10.354 -0.3795 -0.4802 -1.1228 2364TIP3 H263667 6.038 3.351 10.293 0.5204 -0.1454 0.5436 2365TIP3 OH263668 0.617 5.736 9.984 -0.2413 -0.5245 0.4378 2365TIP3 H163669 0.711 5.736 10.004 -0.4773 0.7168 1.7028 2365TIP3 H263670 0.591 5.644 9.987 1.0461 -0.9414 -0.5434 2366TIP3 OH263671 0.639 8.100 9.912 -0.0149 -0.3145 -0.4233 2366TIP3 H163672 0.584 8.065 9.982 -0.1277 0.1660 -0.2694 2366TIP3 H263673 0.683 8.175 9.952 1.9838 -1.6097 -0.0448 2367TIP3 OH263674 2.654 4.086 11.069 -0.3355 -0.2977 0.2657 2367TIP3 H163675 2.617 4.094 11.156 -0.7444 -2.3682 0.3428 2367TIP3 H263676 2.713 4.011 11.075 1.3983 0.9358 -0.6836 2368TIP3 OH263677 3.931 4.271 12.398 -0.1660 -0.3219 -0.0010 2368TIP3 H163678 3.990 4.235 12.464 -2.8666 0.1734 2.9429 2368TIP3 H263679 3.948 4.365 12.398 1.1123 -0.4947 -1.5424 2369TIP3 OH263680 5.314 3.981 4.047 -0.2775 -0.4052 0.4154 2369TIP3 H163681 5.407 3.992 4.067 -0.2738 0.0776 0.1441 2369TIP3 H263682 5.309 3.894 4.007 -0.1752 -1.0772 1.7935 2370TIP3 OH263683 5.648 3.796 1.443 -0.6545 0.2754 -0.1809 2370TIP3 H163684 5.726 3.745 1.425 -1.4068 -1.3266 0.8238 2370TIP3 H263685 5.604 3.805 1.359 -0.1790 -0.2031 -0.4825 2371TIP3 OH263686 8.585 7.728 13.371 0.2906 -0.4508 -0.1635 2371TIP3 H163687 8.635 7.806 13.397 -0.4507 -0.5861 1.8419 2371TIP3 H263688 8.538 7.755 13.292 0.7319 0.8550 -0.0043 2372TIP3 OH263689 7.596 0.621 9.148 -0.1416 -0.2659 -0.2409 2372TIP3 H163690 7.568 0.555 9.084 0.0744 0.8614 -1.5423 2372TIP3 H263691 7.651 0.681 9.098 1.6694 -0.4067 1.4444 2373TIP3 OH263692 9.669 2.190 9.053 -0.0782 -0.5779 -0.2639 2373TIP3 H163693 9.687 2.269 9.001 -2.5329 -0.6128 -1.3034 2373TIP3 H263694 9.728 2.124 9.017 1.5232 0.5466 0.1532 2374TIP3 OH263695 3.267 11.018 11.174 0.1268 -0.1353 -0.3218 2374TIP3 H163696 3.293 11.094 11.122 1.0792 -0.7011 -0.7143 2374TIP3 H263697 3.331 11.015 11.246 -1.4158 0.8770 1.1719 2375TIP3 OH263698 0.663 10.940 12.597 0.4860 -0.2085 -0.3003 2375TIP3 H163699 0.720 10.986 12.535 -0.3119 0.1077 -0.8257 2375TIP3 H263700 0.701 10.958 12.683 1.7737 -0.8814 -0.7001 2376TIP3 OH263701 6.972 2.115 9.230 -0.1824 0.2413 -0.0384 2376TIP3 H163702 6.935 2.136 9.144 -2.0193 -0.0850 0.6416 2376TIP3 H263703 6.980 2.020 9.230 -0.2135 0.2384 0.1721 2377TIP3 OH263704 11.492 3.251 9.372 0.2632 0.5546 -0.7015 2377TIP3 H163705 11.411 3.201 9.361 -1.0697 2.6769 -1.1979 2377TIP3 H263706 11.509 3.288 9.285 2.6246 -1.0127 -0.9740 2378TIP3 OH263707 2.221 5.174 10.518 -0.7976 -0.1936 0.1135 2378TIP3 H163708 2.255 5.192 10.431 -1.3262 1.2146 0.1721 2378TIP3 H263709 2.163 5.099 10.507 -0.4856 -0.3298 -0.6472 2379TIP3 OH263710 1.711 11.395 13.232 0.5201 0.3237 -0.2745 2379TIP3 H163711 1.766 11.344 13.292 -1.1018 -0.4611 0.6321 2379TIP3 H263712 1.735 11.363 13.145 1.5971 0.1302 0.0732 2380TIP3 OH263713 9.971 10.318 1.934 -0.2698 -0.0607 -0.2994 2380TIP3 H163714 9.969 10.390 1.996 0.6215 0.8155 -1.2538 2380TIP3 H263715 10.039 10.342 1.872 -2.5556 0.2036 -2.9085 2381TIP3 OH263716 3.335 3.944 9.504 0.8282 -0.1409 -0.2051 2381TIP3 H163717 3.312 4.037 9.498 0.1409 -0.0942 2.0259 2381TIP3 H263718 3.258 3.898 9.472 0.4298 0.0764 0.4121 2382TIP3 OH263719 8.815 4.894 8.771 0.0637 0.3197 0.1683 2382TIP3 H163720 8.857 4.813 8.741 -1.4774 -0.3095 -0.4015 2382TIP3 H263721 8.817 4.952 8.696 0.2689 0.4310 0.2611 2383TIP3 OH263722 3.030 11.235 10.544 -0.0941 -0.1542 -0.6463 2383TIP3 H163723 2.958 11.278 10.589 0.4749 -0.5379 0.6824 2383TIP3 H263724 3.012 11.248 10.451 -1.3715 0.5529 -0.3165 2384TIP3 OH263725 1.747 4.205 11.667 -0.0153 0.0196 0.4299 2384TIP3 H163726 1.835 4.195 11.705 -0.7936 -0.6732 2.1356 2384TIP3 H263727 1.762 4.201 11.573 1.6395 -1.6492 0.6872 2385TIP3 OH263728 1.819 7.867 9.233 -0.4444 -0.4173 0.0038 2385TIP3 H163729 1.850 7.940 9.180 -1.9365 0.7318 0.6448 2385TIP3 H263730 1.899 7.827 9.267 0.4873 -0.3356 -1.9465 2386TIP3 OH263731 5.573 0.960 9.304 0.2334 0.1862 0.2514 2386TIP3 H163732 5.633 1.029 9.275 1.0582 -1.3670 -2.0507 2386TIP3 H263733 5.486 0.994 9.281 0.6283 0.4883 -0.9014 2387TIP3 OH263734 11.394 11.304 1.401 1.1142 -0.3832 -0.2642 2387TIP3 H163735 11.346 11.305 1.318 1.1366 0.7651 -0.2756 2387TIP3 H263736 11.330 11.333 1.466 2.0510 2.4141 -0.4671 2388TIP3 OH263737 5.132 8.109 9.173 0.6562 -0.4178 -0.1187 2388TIP3 H163738 5.193 8.036 9.162 0.7099 -0.3956 0.0285 2388TIP3 H263739 5.067 8.096 9.104 0.5878 -0.6866 -0.0084 2389TIP3 OH263740 4.596 2.499 8.916 0.1107 0.2073 -0.4384 2389TIP3 H163741 4.670 2.443 8.893 -0.3233 -1.6910 2.2595 2389TIP3 H263742 4.563 2.531 8.832 2.1452 -1.2580 -1.9115 2390TIP3 OH263743 1.438 5.875 13.203 -0.2922 0.2187 -0.3420 2390TIP3 H163744 1.462 5.905 13.290 -1.9796 -2.0517 1.0249 2390TIP3 H263745 1.500 5.804 13.184 -1.7375 -1.3422 0.4313 2391TIP3 OH263746 3.926 1.759 8.857 -0.2446 0.1387 0.7548 2391TIP3 H163747 3.964 1.685 8.810 -1.9376 0.4377 -1.2231 2391TIP3 H263748 3.981 1.833 8.834 0.6046 -0.2176 1.5803 2392TIP3 OH263749 6.077 4.413 0.408 -0.1459 0.0300 -0.3708 2392TIP3 H163750 6.156 4.364 0.433 0.6665 0.9739 -0.9884 2392TIP3 H263751 6.013 4.345 0.385 -0.2888 -0.8154 2.2616 2393TIP3 OH263752 7.672 5.882 11.052 -0.3560 -0.0733 0.0977 2393TIP3 H163753 7.726 5.951 11.091 -2.9825 1.5719 1.0557 2393TIP3 H263754 7.678 5.809 11.113 1.4544 -0.3194 -0.2953 2394TIP3 OH263755 7.617 9.068 12.032 0.0375 0.1838 0.2544 2394TIP3 H163756 7.637 9.036 12.120 0.1101 1.9389 0.9171 2394TIP3 H263757 7.625 9.163 12.039 -2.4614 0.5786 -0.9999 2395TIP3 OH263758 6.137 4.339 10.239 -0.2947 0.2253 0.5596 2395TIP3 H163759 6.087 4.388 10.173 2.7750 1.2450 -1.1951 2395TIP3 H263760 6.095 4.361 10.322 -3.5830 -0.1468 -0.8435 2396TIP3 OH263761 1.545 0.474 0.638 -0.5676 -0.4861 -0.3313 2396TIP3 H163762 1.537 0.558 0.592 0.3893 -1.0530 -1.5576 2396TIP3 H263763 1.461 0.431 0.623 -1.1371 0.2962 0.4555 2397TIP3 OH263764 5.841 2.379 9.609 -0.2630 0.3089 0.0658 2397TIP3 H163765 5.800 2.342 9.688 0.0786 -0.8602 -0.2954 2397TIP3 H263766 5.901 2.446 9.643 -1.3565 1.0133 0.6846 2398TIP3 OH263767 1.100 1.521 11.830 -0.4290 -0.0313 0.2148 2398TIP3 H163768 1.096 1.547 11.738 -0.0722 0.0275 0.2144 2398TIP3 H263769 1.049 1.440 11.834 -1.3641 0.5348 0.1787 2399TIP3 OH263770 0.271 6.063 9.679 0.4815 0.6817 -0.5287 2399TIP3 H163771 0.323 5.993 9.719 2.5164 0.2124 -3.6534 2399TIP3 H263772 0.324 6.142 9.693 0.7639 0.6661 -1.4633 2400TIP3 OH263773 1.005 8.208 3.753 -0.2848 -0.2645 0.0318 2400TIP3 H163774 1.075 8.274 3.748 -2.5597 2.3016 -0.2862 2400TIP3 H263775 0.978 8.194 3.663 -0.8121 -0.5051 0.2220 2401TIP3 OH263776 1.803 4.141 10.299 0.5363 -0.4306 -0.1342 2401TIP3 H163777 1.805 4.237 10.305 1.6294 -0.4557 0.1304 2401TIP3 H263778 1.715 4.121 10.268 -0.3873 0.5556 1.6693 2402TIP3 OH263779 5.807 0.554 8.487 0.3637 -0.0211 0.6501 2402TIP3 H163780 5.783 0.497 8.560 1.5787 0.0126 1.1078 2402TIP3 H263781 5.821 0.640 8.527 -2.0244 0.8010 -0.1207 2403TIP3 OH263782 3.925 5.072 8.847 0.0015 -0.1065 -0.6540 2403TIP3 H163783 3.863 5.009 8.885 -0.6578 0.6813 -0.3928 2403TIP3 H263784 3.908 5.154 8.894 1.9888 -0.1223 0.2010 2404TIP3 OH263785 9.556 6.457 11.617 0.3881 -0.0324 0.0819 2404TIP3 H163786 9.465 6.483 11.608 0.7659 0.8071 -1.5180 2404TIP3 H263787 9.551 6.367 11.650 -1.1433 -1.3393 -3.2182 2405TIP3 OH263788 1.024 11.431 10.458 -0.2588 0.3381 0.0123 2405TIP3 H163789 0.971 11.389 10.390 1.7339 -2.1384 -0.1628 2405TIP3 H263790 0.993 11.393 10.540 -0.0285 0.3053 0.0849 2406TIP3 OH263791 5.921 0.841 13.081 -0.0774 -0.5066 0.5918 2406TIP3 H163792 5.845 0.800 13.123 -1.3512 0.3865 -0.7448 2406TIP3 H263793 5.962 0.892 13.150 -3.3231 2.6411 0.4734 2407TIP3 OH263794 3.333 10.140 12.708 -0.1143 -0.3945 -0.4527 2407TIP3 H163795 3.281 10.174 12.781 -0.2614 -0.4366 -0.5390 2407TIP3 H263796 3.419 10.180 12.720 0.1079 -1.0674 0.2270 2408TIP3 OH263797 1.011 5.278 2.028 -0.1410 0.3331 -0.6735 2408TIP3 H163798 1.015 5.184 2.045 -1.1068 0.0865 -1.7006 2408TIP3 H263799 1.012 5.286 1.933 -0.9432 1.3098 -0.6196 2409TIP3 OH263800 3.820 10.759 11.323 -0.5099 0.7236 -0.1483 2409TIP3 H163801 3.831 10.759 11.228 -0.2152 -0.2833 -0.1308 2409TIP3 H263802 3.909 10.750 11.357 -0.6422 0.7732 0.2125 2410TIP3 OH263803 1.893 1.416 11.707 0.1633 -0.3608 -0.0107 2410TIP3 H163804 1.939 1.404 11.624 -3.4913 1.8394 -2.6673 2410TIP3 H263805 1.913 1.506 11.733 -0.7637 -0.1615 0.0402 2411TIP3 OH263806 6.892 11.286 12.313 0.4826 0.4045 -0.1663 2411TIP3 H163807 6.962 11.344 12.283 2.1851 -1.9052 -0.9780 2411TIP3 H263808 6.926 11.247 12.394 -1.1533 1.4064 1.0507 2412TIP3 OH263809 0.314 8.672 8.732 -0.0843 -0.1120 0.2027 2412TIP3 H163810 0.253 8.621 8.680 0.3739 -1.7880 1.2180 2412TIP3 H263811 0.308 8.761 8.698 0.3759 -1.1466 -2.8584 2413TIP3 OH263812 0.606 11.291 13.231 0.5296 0.0654 -0.0232 2413TIP3 H163813 0.566 11.329 13.153 0.2712 2.8486 1.3285 2413TIP3 H263814 0.700 11.310 13.221 0.4364 0.8474 0.5384 2414TIP3 OH263815 7.815 9.828 10.777 0.2696 0.4043 -0.4313 2414TIP3 H163816 7.796 9.736 10.793 2.5724 0.0220 0.6350 2414TIP3 H263817 7.850 9.831 10.688 3.2334 -0.4328 0.5536 2415TIP3 OH263818 0.490 2.440 9.369 -0.4354 -0.2319 -0.0337 2415TIP3 H163819 0.443 2.509 9.417 0.5204 -1.3917 2.8074 2415TIP3 H263820 0.583 2.457 9.388 0.4340 1.2627 -4.4635 2416TIP3 OH263821 3.020 7.623 12.830 -0.1002 -0.1556 0.2827 2416TIP3 H163822 3.047 7.546 12.778 -4.2547 -1.2820 -0.5551 2416TIP3 H263823 3.069 7.615 12.912 1.7362 -2.0503 -0.8958 2417TIP3 OH263824 1.401 1.932 11.306 0.0360 -0.5127 0.0162 2417TIP3 H163825 1.479 1.962 11.352 -0.1985 0.5215 -0.2307 2417TIP3 H263826 1.343 2.008 11.306 -0.3487 -0.7854 -1.1678 2418TIP3 OH263827 9.301 4.665 11.360 0.1593 -0.0151 0.1337 2418TIP3 H163828 9.394 4.674 11.377 -0.0399 0.9194 0.8777 2418TIP3 H263829 9.264 4.635 11.443 -0.7002 3.5834 1.2307 2419TIP3 OH263830 3.858 5.093 9.336 -0.2181 0.2015 0.8933 2419TIP3 H163831 3.854 5.149 9.259 0.1145 0.2392 0.9028 2419TIP3 H263832 3.801 5.019 9.314 2.9131 -1.8907 -1.1007 2420TIP3 OH263833 8.047 2.166 10.493 0.2343 -0.0617 -0.1421 2420TIP3 H163834 8.020 2.229 10.559 -1.6072 -1.3740 0.4272 2420TIP3 H263835 8.095 2.099 10.542 0.3119 -0.1871 -0.3875 2421TIP3 OH263836 3.021 9.318 10.136 0.5465 -0.1075 0.7096 2421TIP3 H163837 3.079 9.311 10.061 0.9025 0.2023 0.9522 2421TIP3 H263838 2.943 9.361 10.102 1.9973 3.2183 1.1718 2422TIP3 OH263839 3.952 11.386 9.388 -0.1679 -0.6472 0.1182 2422TIP3 H163840 3.882 11.441 9.353 -1.6817 -2.0939 0.7141 2422TIP3 H263841 4.011 11.372 9.314 -0.9523 -0.0811 -0.6379 2423TIP3 OH263842 9.295 10.224 10.799 0.1659 -0.2211 0.6685 2423TIP3 H163843 9.222 10.186 10.848 -0.6873 1.7784 1.0609 2423TIP3 H263844 9.334 10.287 10.859 1.1828 -0.0954 -0.0973 2424TIP3 OH263845 4.108 0.108 10.314 0.5442 0.0776 0.2603 2424TIP3 H163846 4.098 0.126 10.221 0.0792 -1.8993 -0.1219 2424TIP3 H263847 4.203 0.104 10.328 0.6628 2.0882 0.2820 2425TIP3 OH263848 3.313 2.611 11.119 0.1856 0.3577 0.4509 2425TIP3 H163849 3.382 2.661 11.075 -0.7137 1.0175 -0.2352 2425TIP3 H263850 3.289 2.543 11.057 -1.2314 1.4171 -0.2161 2426TIP3 OH263851 1.550 7.198 12.040 -0.0477 0.6137 0.2160 2426TIP3 H163852 1.511 7.187 12.126 0.7614 1.3330 0.7046 2426TIP3 H263853 1.640 7.165 12.050 0.0679 0.7466 -0.3359 2427TIP3 OH263854 2.078 2.316 10.697 0.0907 0.0834 -0.2462 2427TIP3 H163855 2.117 2.231 10.675 -2.9135 -1.1850 -1.1212 2427TIP3 H263856 2.039 2.304 10.783 0.2457 0.8206 -0.0638 2428TIP3 OH263857 9.882 3.398 12.781 0.0719 0.5211 -0.1828 2428TIP3 H163858 9.890 3.327 12.845 -0.4686 0.3240 -0.3278 2428TIP3 H263859 9.914 3.361 12.699 0.7879 0.7813 -0.0276 2429TIP3 OH263860 10.810 3.707 0.183 -0.0611 0.4996 -0.2924 2429TIP3 H163861 10.735 3.741 0.134 -1.9740 0.4524 2.3956 2429TIP3 H263862 10.772 3.641 0.241 2.2964 -0.3942 0.3159 2430TIP3 OH263863 4.611 1.334 0.039 1.0348 -0.1341 -0.2890 2430TIP3 H163864 4.530 1.335 -0.012 -0.9914 3.1331 2.5379 2430TIP3 H263865 4.650 1.421 0.025 2.9718 -0.8979 0.0267 2431TIP3 OH263866 7.509 3.605 11.006 -0.3332 -0.2883 -0.2566 2431TIP3 H163867 7.527 3.550 10.930 -1.0724 -2.4090 1.0379 2431TIP3 H263868 7.561 3.566 11.076 1.1980 2.2672 0.1778 2432TIP3 OH263869 1.556 6.063 10.766 -0.3140 0.7166 0.1264 2432TIP3 H163870 1.462 6.068 10.782 -0.5331 -0.2905 -0.6658 2432TIP3 H263871 1.596 6.065 10.852 -1.0722 1.0910 0.4749 2433TIP3 OH263872 4.466 8.326 10.733 -0.2139 -0.2145 0.3061 2433TIP3 H163873 4.527 8.376 10.787 -1.5244 0.2411 1.4409 2433TIP3 H263874 4.431 8.388 10.670 -0.7810 -0.0237 0.7945 2434TIP3 OH263875 3.868 10.353 11.415 -0.0080 0.1943 -0.4796 2434TIP3 H163876 3.948 10.392 11.379 -0.1005 0.3049 -0.5645 2434TIP3 H263877 3.805 10.354 11.343 -0.7887 2.0917 0.1696 2435TIP3 OH263878 5.516 6.572 10.989 -0.2778 0.0400 0.3137 2435TIP3 H163879 5.582 6.543 11.051 0.4417 1.6602 0.3778 2435TIP3 H263880 5.546 6.539 10.904 0.0760 -0.0890 0.4880 2436TIP3 OH263881 3.781 0.463 0.207 -0.2919 0.2183 0.1445 2436TIP3 H163882 3.717 0.402 0.172 -0.5285 0.6281 -0.1419 2436TIP3 H263883 3.750 0.549 0.179 0.7581 0.3742 -0.6060 2437TIP3 OH263884 4.167 2.332 9.597 -0.4755 -0.3217 0.8753 2437TIP3 H163885 4.203 2.372 9.676 0.5695 -1.5864 1.0631 2437TIP3 H263886 4.090 2.284 9.627 0.2292 -1.2466 1.2332 2438TIP3 OH263887 9.682 6.321 12.971 -0.2344 0.0248 0.1392 2438TIP3 H163888 9.697 6.286 12.883 0.5997 -0.6060 0.5291 2438TIP3 H263889 9.661 6.413 12.956 -2.2756 -0.5464 -0.8767 2439TIP3 OH263890 1.371 5.561 2.613 -0.8112 -0.7239 -0.0796 2439TIP3 H163891 1.466 5.568 2.601 -0.6085 1.3088 1.8818 2439TIP3 H263892 1.334 5.623 2.551 -0.7086 -0.2408 0.3318 2440TIP3 OH263893 7.404 7.398 8.404 0.6818 0.5994 0.2799 2440TIP3 H163894 7.406 7.329 8.471 1.2707 1.4181 1.1393 2440TIP3 H263895 7.426 7.354 8.322 -0.0852 -0.4326 0.6111 2441TIP3 OH263896 3.647 3.074 9.964 -0.2469 -0.2058 0.1052 2441TIP3 H163897 3.700 3.015 9.911 -1.0564 -1.4624 0.6368 2441TIP3 H263898 3.616 3.140 9.902 0.0295 -0.7922 -0.6861 2442TIP3 OH263899 5.764 5.431 0.955 0.3044 0.5830 -0.1258 2442TIP3 H163900 5.724 5.481 0.884 0.2596 1.1846 0.3084 2442TIP3 H263901 5.695 5.425 1.022 -0.4744 -2.0289 -1.0475 2443TIP3 OH263902 9.535 9.327 8.162 -0.2203 -0.6366 0.1209 2443TIP3 H163903 9.595 9.342 8.088 1.3457 1.1407 1.6479 2443TIP3 H263904 9.576 9.257 8.212 1.3525 1.3401 1.7865 2444TIP3 OH263905 7.693 9.416 12.495 -0.2630 -0.6574 0.5540 2444TIP3 H163906 7.650 9.369 12.424 0.0181 -0.4119 0.2214 2444TIP3 H263907 7.737 9.348 12.546 -0.1713 -0.7960 0.2900 2445TIP3 OH263908 2.392 0.673 9.670 0.5671 -0.1415 -0.5338 2445TIP3 H163909 2.316 0.707 9.623 0.0082 -0.5804 0.0355 2445TIP3 H263910 2.441 0.623 9.604 0.3078 0.0609 -0.8781 2446TIP3 OH263911 7.326 3.214 9.472 -0.5588 -0.1714 -0.2990 2446TIP3 H163912 7.241 3.194 9.433 1.0209 -0.0186 -4.3152 2446TIP3 H263913 7.374 3.131 9.470 -0.8701 -0.5911 3.1964 2447TIP3 OH263914 3.668 5.797 9.455 -0.0364 -0.4859 -0.1852 2447TIP3 H163915 3.611 5.847 9.514 -1.1955 -2.4402 0.4318 2447TIP3 H263916 3.740 5.767 9.510 -0.1057 -0.7046 -0.2136 2448TIP3 OH263917 7.407 10.646 13.563 -0.2986 -0.2994 -0.2538 2448TIP3 H163918 7.410 10.554 13.589 -2.0262 -0.2606 0.1661 2448TIP3 H263919 7.437 10.694 13.640 -2.6245 -0.3579 0.7785 2449TIP3 OH263920 8.632 1.559 9.668 0.2255 0.2881 -0.2008 2449TIP3 H163921 8.636 1.568 9.572 -0.0710 -0.3405 -0.2728 2449TIP3 H263922 8.645 1.466 9.684 4.8008 0.8283 0.6470 2450TIP3 OH263923 1.386 2.603 10.492 -0.1877 0.5225 -0.0965 2450TIP3 H163924 1.379 2.698 10.484 1.1927 0.5521 -1.3970 2450TIP3 H263925 1.406 2.588 10.585 1.8249 1.6994 -0.2815 2451TIP3 OH263926 0.210 1.174 10.867 0.3262 0.3499 -0.1098 2451TIP3 H163927 0.128 1.177 10.917 0.2346 -1.8135 -0.0193 2451TIP3 H263928 0.269 1.231 10.915 0.1752 -1.4504 2.4644 2452TIP3 OH263929 9.442 0.527 3.346 -0.1641 -0.3723 0.0507 2452TIP3 H163930 9.476 0.616 3.342 1.5961 -1.0356 -1.9534 2452TIP3 H263931 9.354 0.533 3.308 -0.3642 0.5938 0.6281 2453TIP3 OH263932 6.188 1.339 11.035 0.2437 -0.4043 0.2452 2453TIP3 H163933 6.261 1.278 11.031 -0.4174 -1.1240 -1.6101 2453TIP3 H263934 6.220 1.418 10.992 -0.6143 -1.4060 -2.4530 2454TIP3 OH263935 4.261 4.783 8.924 -0.6591 -0.5184 0.1938 2454TIP3 H163936 4.266 4.780 8.828 -0.6077 -2.5436 0.2208 2454TIP3 H263937 4.264 4.876 8.945 -1.0368 -0.0058 -1.7904 2455TIP3 OH263938 3.696 2.797 8.573 0.0103 0.2647 0.0157 2455TIP3 H163939 3.673 2.750 8.493 -1.5503 0.9658 -0.0052 2455TIP3 H263940 3.620 2.784 8.630 1.6442 -1.3554 1.9558 2456TIP3 OH263941 8.819 8.669 9.126 -0.6710 -0.3292 -0.2601 2456TIP3 H163942 8.724 8.655 9.124 -0.5572 -1.1326 -0.2036 2456TIP3 H263943 8.830 8.761 9.102 -1.4391 -0.3407 -0.6800 2457TIP3 OH263944 9.989 9.032 11.027 0.6255 -0.2591 0.1055 2457TIP3 H163945 10.022 8.971 10.962 0.9496 -0.4199 0.4203 2457TIP3 H263946 10.051 9.027 11.099 0.6849 0.4892 0.1101 2458TIP3 OH263947 1.837 4.011 9.854 -0.3787 0.1292 0.4721 2458TIP3 H163948 1.825 3.956 9.931 2.9704 0.0989 1.1031 2458TIP3 H263949 1.903 4.075 9.880 -1.1474 1.8640 -1.5586 2459TIP3 OH263950 4.045 10.735 0.126 -0.2218 0.1841 0.6104 2459TIP3 H163951 3.968 10.688 0.095 -0.4763 -0.0259 1.5332 2459TIP3 H263952 4.011 10.821 0.153 -0.0781 0.2197 0.6772 2460TIP3 OH263953 8.569 0.742 9.656 -0.2455 -0.2017 0.2627 2460TIP3 H163954 8.555 0.699 9.740 1.0428 -1.5182 -0.1439 2460TIP3 H263955 8.595 0.831 9.678 2.8966 -1.2908 1.4576 2461TIP3 OH263956 10.361 1.464 1.952 0.3747 0.3147 -0.3018 2461TIP3 H163957 10.449 1.452 1.916 0.8952 1.7227 0.4296 2461TIP3 H263958 10.351 1.559 1.961 -0.4575 0.1152 1.4340 2462TIP3 OH263959 1.095 1.720 2.541 0.0120 -0.5733 0.4194 2462TIP3 H163960 1.110 1.803 2.586 -1.4530 0.3601 -0.7223 2462TIP3 H263961 1.182 1.683 2.529 0.5483 -0.2136 2.7501 2463TIP3 OH263962 10.941 7.620 1.805 0.0507 -0.3285 -0.2998 2463TIP3 H163963 10.855 7.616 1.846 0.4903 -0.4387 0.6378 2463TIP3 H263964 10.981 7.536 1.826 1.2008 0.5374 1.1519 2464TIP3 OH263965 8.323 3.142 13.326 -0.2278 0.3655 -0.0315 2464TIP3 H163966 8.271 3.119 13.249 -0.9018 -0.3218 0.6177 2464TIP3 H263967 8.412 3.113 13.304 -0.1807 1.1666 -0.9789 2465TIP3 OH263968 3.083 11.607 8.546 0.8592 0.0912 -0.0125 2465TIP3 H163969 3.174 11.620 8.519 2.0316 -1.7161 2.6132 2465TIP3 H263970 3.076 11.513 8.562 -1.1230 0.3609 1.0168 2466TIP3 OH263971 5.071 3.865 10.364 0.3751 -0.2079 0.2450 2466TIP3 H163972 5.069 3.796 10.297 2.1732 0.0707 -0.1414 2466TIP3 H263973 5.032 3.824 10.441 1.6244 -1.7749 0.0930 2467TIP3 OH263974 6.196 11.035 0.822 -0.4899 -0.0673 0.1833 2467TIP3 H163975 6.193 11.041 0.727 1.2806 2.9733 0.1940 2467TIP3 H263976 6.148 11.113 0.852 -0.2121 -0.4730 1.7471 2468TIP3 OH263977 2.567 5.075 10.352 -0.5015 0.3432 -0.1526 2468TIP3 H163978 2.529 5.115 10.274 -0.4080 -1.1079 -0.9864 2468TIP3 H263979 2.653 5.115 10.361 -0.2594 0.0853 -1.1751 2469TIP3 OH263980 0.241 0.948 11.544 -1.0421 -0.2426 0.6230 2469TIP3 H163981 0.186 0.889 11.492 -2.0539 1.6275 -0.5273 2469TIP3 H263982 0.182 1.017 11.574 0.1073 0.2542 1.8956 2470TIP3 OH263983 6.181 7.417 9.363 -0.7194 0.5699 0.1166 2470TIP3 H163984 6.153 7.360 9.434 1.5112 0.2344 0.8001 2470TIP3 H263985 6.113 7.484 9.358 -2.1366 -0.7446 0.9414 2471TIP3 OH263986 8.033 6.464 13.035 0.3007 -0.3514 0.7894 2471TIP3 H163987 8.020 6.419 12.951 2.8406 0.0934 0.0830 2471TIP3 H263988 7.972 6.537 13.033 0.4358 -0.2471 -0.7659 2472TIP3 OH263989 7.631 9.697 11.803 -0.4631 0.3446 0.1691 2472TIP3 H163990 7.607 9.673 11.892 -0.7559 -1.4806 -0.3587 2472TIP3 H263991 7.622 9.616 11.753 -0.6735 1.4107 -1.6068 2473TIP3 OH263992 8.556 4.555 0.948 0.1199 -0.3152 -0.0058 2473TIP3 H163993 8.517 4.642 0.952 2.0507 0.6195 -0.1768 2473TIP3 H263994 8.650 4.570 0.960 0.4637 -2.4245 0.3549 2474TIP3 OH263995 7.203 0.548 11.310 0.1950 0.4219 0.3780 2474TIP3 H163996 7.263 0.610 11.268 -0.1350 -1.6904 -3.6907 2474TIP3 H263997 7.260 0.480 11.346 0.4824 2.2643 3.7939 2475TIP3 OH263998 5.221 10.054 9.435 0.1162 0.4961 0.0371 2475TIP3 H163999 5.268 10.113 9.494 -1.8965 0.5588 1.6766 2475TIP3 H264000 5.245 9.966 9.464 -0.9982 0.5256 1.1239 2476TIP3 OH264001 6.865 1.697 11.112 0.4787 0.6866 -0.3085 2476TIP3 H164002 6.900 1.785 11.104 2.2250 0.0684 -0.0264 2476TIP3 H264003 6.942 1.640 11.106 -0.6102 -0.8252 -0.6019 2477TIP3 OH264004 5.166 8.440 9.747 -0.1597 -0.0025 0.2755 2477TIP3 H164005 5.088 8.431 9.801 -0.6985 -0.3408 -0.5388 2477TIP3 H264006 5.229 8.380 9.786 -0.1466 0.5962 1.2053 2478TIP3 OH264007 7.158 0.333 12.544 -0.1910 0.2763 0.0161 2478TIP3 H164008 7.239 0.284 12.561 0.8928 1.3599 -1.5884 2478TIP3 H264009 7.091 0.288 12.594 1.6997 0.3482 2.8476 2479TIP3 OH264010 5.722 8.203 11.251 -0.2998 -0.1547 0.2550 2479TIP3 H164011 5.816 8.187 11.263 -0.5884 -0.8890 1.7939 2479TIP3 H264012 5.683 8.181 11.336 -2.0022 -0.9094 -0.6842 2480TIP3 OH264013 0.027 8.715 11.927 0.4967 -0.0352 0.0062 2480TIP3 H164014 0.051 8.733 11.836 -2.2211 -0.5514 -0.9041 2480TIP3 H264015 0.076 8.636 11.950 -1.5240 -2.1169 -2.3535 2481TIP3 OH264016 5.121 1.414 8.859 0.5298 0.3290 0.2417 2481TIP3 H164017 5.056 1.347 8.838 0.7560 0.3714 -0.6269 2481TIP3 H264018 5.205 1.372 8.842 0.6499 1.2726 -1.7579 2482TIP3 OH264019 8.257 3.317 9.694 -0.1025 0.5917 0.2687 2482TIP3 H164020 8.222 3.372 9.624 -0.0830 -0.0874 -0.2897 2482TIP3 H264021 8.254 3.228 9.658 -0.3652 0.1917 1.2456 2483TIP3 OH264022 1.167 1.226 9.518 -0.2441 0.2396 -0.3931 2483TIP3 H164023 1.163 1.269 9.433 -0.8931 0.5314 -0.2209 2483TIP3 H264024 1.234 1.158 9.507 -0.4025 0.1969 -1.1699 2484TIP3 OH264025 3.872 6.395 10.528 0.3103 0.2334 -0.2635 2484TIP3 H164026 3.807 6.331 10.497 0.0787 0.7648 -0.9072 2484TIP3 H264027 3.864 6.394 10.623 0.2433 -0.6251 -0.2701 2485TIP3 OH264028 5.993 7.316 10.417 -0.0029 0.4448 -0.5429 2485TIP3 H164029 6.063 7.376 10.439 -0.5255 0.7405 0.3683 2485TIP3 H264030 5.914 7.370 10.415 -0.5969 -0.2930 1.0052 2486TIP3 OH264031 5.210 3.406 1.162 -0.2708 -0.8187 -0.5127 2486TIP3 H164032 5.146 3.391 1.232 1.3226 -1.1343 0.9456 2486TIP3 H264033 5.189 3.493 1.130 0.7401 0.6392 2.4193 2487TIP3 OH264034 4.774 1.399 9.456 -0.3422 0.2467 -0.5414 2487TIP3 H164035 4.736 1.370 9.538 0.8564 0.2496 0.0285 2487TIP3 H264036 4.739 1.338 9.390 1.6227 -2.1682 0.5219 2488TIP3 OH264037 2.842 0.574 12.117 -0.2206 -0.7080 -0.3452 2488TIP3 H164038 2.897 0.646 12.149 -0.5399 0.3004 -1.9687 2488TIP3 H264039 2.779 0.560 12.188 -0.0436 0.5029 0.0763 2489TIP3 OH264040 4.869 6.187 11.817 0.4081 -0.3234 -0.9499 2489TIP3 H164041 4.890 6.145 11.734 1.9864 0.8513 -1.2011 2489TIP3 H264042 4.947 6.175 11.870 -0.4802 -0.8102 0.2869 2490TIP3 OH264043 10.016 7.419 11.372 -0.4051 0.4988 0.5154 2490TIP3 H164044 10.021 7.404 11.277 1.1634 3.9439 -0.1145 2490TIP3 H264045 10.089 7.371 11.408 -1.0697 -0.9265 0.0262 2491TIP3 OH264046 5.594 0.809 3.117 0.2997 -0.3916 -0.3272 2491TIP3 H164047 5.670 0.778 3.069 -0.2604 -1.0957 -0.7785 2491TIP3 H264048 5.523 0.751 3.090 -0.1275 -0.5388 1.0272 2492TIP3 OH264049 0.221 11.351 13.618 0.0744 -0.5512 -0.0384 2492TIP3 H164050 0.249 11.265 13.649 1.8765 -0.6628 -1.7957 2492TIP3 H264051 0.140 11.334 13.571 -0.4240 -1.0087 0.9443 2493TIP3 OH264052 4.598 4.417 12.358 0.3186 -0.2300 -0.6463 2493TIP3 H164053 4.572 4.500 12.318 -1.5813 -1.0153 -1.1361 2493TIP3 H264054 4.601 4.434 12.452 0.2445 0.4592 -0.7664 2494TIP3 OH264055 0.718 2.132 11.654 0.4409 0.1100 0.1207 2494TIP3 H164056 0.805 2.113 11.619 -0.1212 -2.8913 0.1101 2494TIP3 H264057 0.659 2.124 11.579 -0.1457 -0.7043 0.6572 2495TIP3 OH264058 6.659 0.402 1.269 0.6824 0.5047 -0.4119 2495TIP3 H164059 6.750 0.403 1.297 1.7244 2.1503 -3.4044 2495TIP3 H264060 6.662 0.378 1.177 -1.7412 1.9452 -0.9646 2496TIP3 OH264061 2.801 3.479 8.820 0.3358 0.0135 0.0118 2496TIP3 H164062 2.844 3.471 8.735 2.5454 -2.7049 1.2385 2496TIP3 H264063 2.870 3.512 8.878 -1.1111 1.7468 0.8458 2497TIP3 OH264064 3.953 2.224 10.979 -0.2631 0.7230 0.2330 2497TIP3 H164065 3.911 2.308 10.960 -0.4038 0.5349 -0.3102 2497TIP3 H264066 4.045 2.238 10.956 -0.3540 0.6238 -0.2006 2498TIP3 OH264067 6.513 5.114 10.916 -0.2184 0.2973 0.2870 2498TIP3 H164068 6.528 5.201 10.879 -0.3835 0.0088 -0.4991 2498TIP3 H264069 6.586 5.099 10.975 1.6558 -0.3288 -2.0169 2499TIP3 OH264070 3.366 9.575 10.395 0.2804 -0.4506 -0.3317 2499TIP3 H164071 3.354 9.482 10.373 0.8855 -0.6108 0.0123 2499TIP3 H264072 3.460 9.589 10.391 0.2296 0.0300 0.1119 2500TIP3 OH264073 6.451 2.158 9.561 0.1692 0.5411 0.4137 2500TIP3 H164074 6.376 2.100 9.547 0.2108 0.3062 1.1497 2500TIP3 H264075 6.506 2.145 9.483 -0.9245 1.3167 -0.5260 2501TIP3 OH264076 4.155 4.893 12.023 -0.4428 0.2063 0.2789 2501TIP3 H164077 4.226 4.897 12.086 1.2203 0.5476 -1.5274 2501TIP3 H264078 4.149 4.801 11.999 1.6713 0.5602 -1.9429 2502TIP3 OH264079 0.331 4.162 12.809 -0.5498 0.1752 -0.3286 2502TIP3 H164080 0.293 4.215 12.879 0.6468 1.3697 -0.5614 2502TIP3 H264081 0.421 4.145 12.837 -0.5915 -0.8574 -0.7570 2503TIP3 OH264082 2.552 6.518 1.498 -0.1070 -0.1711 0.0265 2503TIP3 H164083 2.524 6.609 1.500 -1.2787 -0.5060 0.1450 2503TIP3 H264084 2.480 6.470 1.541 0.0439 -1.2420 -0.8583 2504TIP3 OH264085 10.874 2.720 9.808 -0.4342 -0.2967 -0.2796 2504TIP3 H164086 10.873 2.779 9.732 -0.2998 0.5948 0.3845 2504TIP3 H264087 10.918 2.771 9.876 2.4509 -2.2527 -0.5134 2505TIP3 OH264088 4.779 2.740 9.864 -0.6876 -0.3324 0.0003 2505TIP3 H164089 4.874 2.748 9.877 -0.9901 1.5434 1.6957 2505TIP3 H264090 4.750 2.679 9.932 -0.9019 0.7720 0.9480 2506TIP3 OH264091 2.394 5.183 1.406 0.4639 -0.5464 -0.0750 2506TIP3 H164092 2.325 5.163 1.344 0.8468 0.0405 -0.7022 2506TIP3 H264093 2.366 5.141 1.488 0.9371 -3.0868 -1.1234 2507TIP3 OH264094 7.623 1.984 9.280 -0.2381 0.1641 -0.0173 2507TIP3 H164095 7.660 2.071 9.263 0.4084 0.0075 0.5665 2507TIP3 H264096 7.693 1.923 9.257 -0.4785 -0.1827 0.1595 2508TIP3 OH264097 4.218 1.838 11.949 -0.0123 -0.1199 0.7596 2508TIP3 H164098 4.219 1.862 12.042 0.8702 -0.2581 0.7918 2508TIP3 H264099 4.216 1.743 11.948 1.4442 -0.1805 0.6668 2509TIP3 OH264100 6.524 0.400 11.717 0.3544 -0.7893 -0.0313 2509TIP3 H164101 6.440 0.353 11.713 0.0214 -0.0839 -2.3449 2509TIP3 H264102 6.588 0.332 11.738 -0.0508 -2.5016 -3.6709 2510TIP3 OH264103 3.145 3.442 2.970 -0.1610 0.1907 -0.5529 2510TIP3 H164104 3.081 3.385 2.926 0.1503 -0.4350 -0.2166 2510TIP3 H264105 3.190 3.487 2.899 0.4221 -0.9005 -0.8992 2511TIP3 OH264106 6.440 1.831 12.982 -0.0029 0.7579 -0.1160 2511TIP3 H164107 6.448 1.842 12.888 -1.2428 0.3256 -0.2856 2511TIP3 H264108 6.451 1.919 13.018 0.2393 0.9607 -0.6769 2512TIP3 OH264109 9.662 11.174 11.724 0.0775 0.1133 0.5496 2512TIP3 H164110 9.673 11.256 11.771 0.5691 1.2625 -1.4505 2512TIP3 H264111 9.575 11.180 11.685 0.2160 -0.1985 0.1826 2513TIP3 OH264112 3.085 10.536 11.156 -0.0570 0.2227 0.1298 2513TIP3 H164113 3.010 10.590 11.130 0.8040 0.9700 -0.8615 2513TIP3 H264114 3.141 10.595 11.206 -0.3595 -0.4814 1.3637 2514TIP3 OH264115 8.615 4.009 9.286 0.1693 -1.1969 -0.2918 2514TIP3 H164116 8.695 4.022 9.337 0.5628 -0.3002 -1.1085 2514TIP3 H264117 8.616 3.916 9.263 0.6020 -1.3450 0.3202 2515TIP3 OH264118 1.957 11.336 8.801 0.0230 0.3081 -0.0646 2515TIP3 H164119 1.881 11.289 8.766 0.7064 -0.2548 -0.8401 2515TIP3 H264120 1.946 11.426 8.769 -0.7455 0.4463 0.5472 2516TIP3 OH264121 11.548 8.254 12.397 -0.0206 0.1886 -0.2829 2516TIP3 H164122 11.621 8.304 12.433 1.3585 -0.2760 -2.3081 2516TIP3 H264123 11.588 8.187 12.343 -1.9062 -1.6030 0.4063 2517TIP3 OH264124 11.439 10.168 13.553 0.2556 0.7384 -0.2577 2517TIP3 H164125 11.523 10.210 13.535 0.0552 0.9105 -0.7886 2517TIP3 H264126 11.462 10.079 13.580 0.5043 0.0030 -2.7086 2518TIP3 OH264127 1.626 6.218 2.762 0.3390 -0.1105 0.0434 2518TIP3 H164128 1.533 6.221 2.781 -0.0755 -0.0414 -1.7956 2518TIP3 H264129 1.652 6.128 2.783 -0.6366 -0.7665 -1.3383 2519TIP3 OH264130 4.000 0.153 9.319 0.2496 -0.0090 0.5203 2519TIP3 H164131 3.989 0.247 9.335 -0.1565 -0.0109 0.2685 2519TIP3 H264132 4.052 0.122 9.393 1.5263 0.6524 -0.0630 2520TIP3 OH264133 6.689 4.481 0.025 -0.4104 -0.4884 -0.1170 2520TIP3 H164134 6.663 4.391 0.042 -0.8334 -0.2793 0.3414 2520TIP3 H264135 6.785 4.480 0.034 -0.2142 -1.2630 -1.8645 2521TIP3 OH264136 4.511 2.057 13.297 -0.2868 0.0208 -0.1678 2521TIP3 H164137 4.521 1.967 13.267 0.5140 0.0736 -0.0698 2521TIP3 H264138 4.428 2.057 13.345 -1.8085 0.0018 -2.5968 2522TIP3 OH264139 7.506 5.807 11.432 0.7232 0.1116 -0.2778 2522TIP3 H164140 7.547 5.861 11.499 1.0583 1.2681 -1.3715 2522TIP3 H264141 7.510 5.718 11.467 1.7979 0.5485 0.7891 2523TIP3 OH264142 6.976 2.435 8.940 0.0516 -0.0297 0.0271 2523TIP3 H164143 6.938 2.350 8.915 -0.7503 0.7119 -1.3991 2523TIP3 H264144 6.903 2.482 8.981 0.0490 0.5518 -0.6373 2524TIP3 OH264145 2.687 1.705 12.995 0.3318 -0.4433 -0.3210 2524TIP3 H164146 2.691 1.622 13.042 -0.1611 -0.8147 -0.9136 2524TIP3 H264147 2.707 1.772 13.061 2.6870 -1.1491 -0.2372 2525TIP3 OH264148 7.301 1.973 11.406 0.1662 -0.2189 0.0251 2525TIP3 H164149 7.369 1.964 11.473 -0.1150 -2.9540 0.0568 2525TIP3 H264150 7.223 1.937 11.446 -0.7670 0.8247 -0.7959 2526TIP3 OH264151 7.906 1.911 0.513 0.3661 -0.2243 -0.7787 2526TIP3 H164152 7.974 1.868 0.564 0.3314 -0.5613 -1.0117 2526TIP3 H264153 7.952 1.976 0.459 0.2541 1.1791 0.7318 2527TIP3 OH264154 10.972 1.432 12.203 0.5958 0.3604 -0.9099 2527TIP3 H164155 10.990 1.438 12.297 -0.7962 1.6394 -0.6729 2527TIP3 H264156 11.058 1.431 12.162 1.2543 -1.0240 0.3983 2528TIP3 OH264157 7.012 2.544 9.243 0.5551 -0.2214 -0.0615 2528TIP3 H164158 6.983 2.633 9.223 1.3457 -0.0624 -0.5176 2528TIP3 H264159 6.983 2.491 9.169 -1.5129 -0.7281 1.0047 2529TIP3 OH264160 8.470 11.409 1.194 0.1699 -0.0178 0.4195 2529TIP3 H164161 8.417 11.388 1.270 1.4061 -0.5622 1.1578 2529TIP3 H264162 8.510 11.326 1.168 -0.5183 0.0798 -1.0657 2530TIP3 OH264163 9.309 4.939 9.422 0.0501 0.0770 -0.6219 2530TIP3 H164164 9.331 4.903 9.508 -1.3322 0.3736 -0.1207 2530TIP3 H264165 9.245 5.007 9.440 1.6886 2.0003 -1.6722 2531TIP3 OH264166 5.058 8.306 12.268 -0.3082 0.5176 -0.3005 2531TIP3 H164167 5.059 8.386 12.320 -0.6879 0.0425 0.4516 2531TIP3 H264168 5.109 8.328 12.190 -1.3943 1.8602 -0.6729 2532TIP3 OH264169 7.147 3.589 1.254 -0.1003 -0.6230 0.3984 2532TIP3 H164170 7.205 3.627 1.189 0.4212 -0.7741 0.7723 2532TIP3 H264171 7.118 3.506 1.216 -1.1151 0.0614 -0.3503 2533TIP3 OH264172 9.142 0.780 13.282 -0.4228 0.0539 -0.1871 2533TIP3 H164173 9.128 0.702 13.336 -1.5317 0.6839 0.4730 2533TIP3 H264174 9.229 0.811 13.305 0.3290 -1.3786 -0.9860 2534TIP3 OH264175 3.088 1.707 9.062 0.6335 -0.0493 -0.1318 2534TIP3 H164176 3.005 1.729 9.020 1.5426 2.7369 -0.6733 2534TIP3 H264177 3.148 1.689 8.990 0.8332 -0.8455 0.2173 2535TIP3 OH264178 1.702 9.466 9.163 -0.7417 -0.4493 -0.1627 2535TIP3 H164179 1.706 9.390 9.105 0.8664 0.1618 -0.9474 2535TIP3 H264180 1.664 9.434 9.244 -0.4889 -1.9802 -0.6291 2536TIP3 OH264181 5.986 7.315 10.944 0.0280 0.1003 -0.2799 2536TIP3 H164182 6.079 7.329 10.965 0.0338 -0.7045 0.3102 2536TIP3 H264183 5.986 7.292 10.851 0.3335 0.8885 -0.4784 2537TIP3 OH264184 3.275 8.469 8.978 -0.4096 -0.2007 -0.3757 2537TIP3 H164185 3.188 8.436 8.958 0.5366 -2.8774 -0.3872 2537TIP3 H264186 3.333 8.393 8.973 1.6106 1.0250 1.7892 2538TIP3 OH264187 5.245 2.819 8.507 0.5191 -0.4879 0.6358 2538TIP3 H164188 5.266 2.786 8.594 0.7051 -2.7160 -0.1912 2538TIP3 H264189 5.237 2.740 8.452 0.8128 0.8464 -1.4513 2539TIP3 OH264190 6.250 2.745 8.772 0.2078 -0.2941 0.1368 2539TIP3 H164191 6.164 2.756 8.812 1.4575 0.5991 2.7801 2539TIP3 H264192 6.292 2.830 8.783 1.3338 -0.6073 -1.4473 2540TIP3 OH264193 7.286 9.109 10.952 0.6269 -0.1693 -0.2156 2540TIP3 H164194 7.230 9.185 10.966 -0.2187 -0.8741 0.3627 2540TIP3 H264195 7.336 9.130 10.873 0.5290 1.0449 0.0342 2541TIP3 OH264196 5.718 10.674 10.992 0.1893 -0.3651 -0.2379 2541TIP3 H164197 5.679 10.587 11.002 -0.2163 0.0322 2.4035 2541TIP3 H264198 5.799 10.670 11.042 -0.5610 1.1451 1.2053 2542TIP3 OH264199 5.935 2.549 12.697 -0.1666 0.3675 -0.3104 2542TIP3 H164200 5.872 2.597 12.643 -0.3951 0.5399 0.1099 2542TIP3 H264201 6.020 2.577 12.664 -0.2991 0.9803 -0.1389 2543TIP3 OH264202 5.040 9.264 3.832 0.1715 -0.2889 -0.1358 2543TIP3 H164203 4.989 9.198 3.879 -0.8218 0.6644 0.1863 2543TIP3 H264204 4.978 9.301 3.769 0.8740 -0.0573 -0.7070 2544TIP3 OH264205 11.498 9.230 11.287 -0.2680 0.4806 -0.2232 2544TIP3 H164206 11.529 9.225 11.377 0.0578 -0.1224 -0.3618 2544TIP3 H264207 11.463 9.318 11.278 0.4923 0.8412 0.2469 2545TIP3 OH264208 3.609 7.484 3.623 0.0867 0.1001 0.1052 2545TIP3 H164209 3.651 7.449 3.702 1.5347 0.4739 -0.4605 2545TIP3 H264210 3.667 7.555 3.595 -2.0418 2.0769 0.4410 2546TIP3 OH264211 9.421 9.523 9.616 -0.8912 0.5081 -0.5828 2546TIP3 H164212 9.334 9.554 9.640 -1.1411 -0.0752 -0.7203 2546TIP3 H264213 9.406 9.436 9.577 0.0296 -1.2594 2.6431 2547TIP3 OH264214 6.921 11.301 10.839 0.3030 0.3650 0.8297 2547TIP3 H164215 6.909 11.396 10.848 0.6686 0.3680 1.3527 2547TIP3 H264216 6.968 11.275 10.919 0.4703 -0.2086 0.5516 2548TIP3 OH264217 5.409 9.228 9.378 -0.1397 -0.0679 -0.2941 2548TIP3 H164218 5.498 9.197 9.395 -0.8044 -0.8288 2.2408 2548TIP3 H264219 5.370 9.160 9.322 0.1502 -0.9934 0.5990 2549TIP3 OH264220 4.273 7.209 0.825 0.0412 0.5035 0.2112 2549TIP3 H164221 4.342 7.237 0.765 0.4434 -0.6807 0.1020 2549TIP3 H264222 4.314 7.209 0.911 0.3316 -0.6447 0.0875 2550TIP3 OH264223 6.054 2.746 10.710 0.2540 0.5778 1.1204 2550TIP3 H164224 6.117 2.779 10.775 1.2358 -0.7722 0.8838 2550TIP3 H264225 6.108 2.721 10.635 -0.3582 -1.9053 1.4352 2551TIP3 OH264226 8.994 9.621 13.500 -0.0255 -0.5081 0.4318 2551TIP3 H164227 9.050 9.629 13.423 -0.9675 0.7525 -0.1459 2551TIP3 H264228 8.952 9.706 13.508 -1.0723 -1.1031 1.4698 2552TIP3 OH264229 8.845 6.762 11.014 -0.0944 -0.4746 -0.1314 2552TIP3 H164230 8.788 6.741 10.939 -1.5697 0.6550 0.6242 2552TIP3 H264231 8.853 6.679 11.061 -0.2034 -0.9071 -0.8506 2553TIP3 OH264232 8.385 5.467 0.348 0.1371 0.0374 -0.3671 2553TIP3 H164233 8.462 5.424 0.310 0.2348 1.2375 -1.6233 2553TIP3 H264234 8.311 5.414 0.320 0.4134 -0.4588 -0.1617 2554TIP3 OH264235 7.239 2.348 8.845 0.1790 -0.4230 -0.0737 2554TIP3 H164236 7.233 2.432 8.799 1.4759 -0.9333 -1.2129 2554TIP3 H264237 7.203 2.367 8.932 0.8375 1.4472 -0.1468 2555TIP3 OH264238 5.740 0.283 12.216 -0.3516 -0.0820 -0.0746 2555TIP3 H164239 5.757 0.207 12.273 -1.0964 0.0384 0.3137 2555TIP3 H264240 5.713 0.244 12.133 -0.5041 -0.2509 0.0523 2556TIP3 OH264241 2.187 5.274 9.317 -0.3321 -0.3024 0.4782 2556TIP3 H164242 2.155 5.185 9.324 -2.4906 0.3436 -0.4221 2556TIP3 H264243 2.139 5.323 9.383 1.7944 0.0128 1.8848 2557TIP3 OH264244 0.556 8.532 13.394 -0.5457 0.1719 -0.0931 2557TIP3 H164245 0.521 8.530 13.305 0.7870 0.7759 -0.6519 2557TIP3 H264246 0.645 8.497 13.386 0.3980 2.2381 0.5853 2558TIP3 OH264247 0.762 1.408 3.027 -0.0799 -0.1176 -0.0750 2558TIP3 H164248 0.722 1.434 2.944 -0.9368 -3.2321 -0.7906 2558TIP3 H264249 0.851 1.383 3.003 0.1096 0.2750 0.2155 2559TIP3 OH264250 6.164 4.170 10.781 -0.1713 -0.4566 0.2957 2559TIP3 H164251 6.194 4.079 10.778 -0.3510 -0.4888 -0.8185 2559TIP3 H264252 6.242 4.221 10.761 -0.6480 -0.5177 -2.0487 2560TIP3 OH264253 5.244 10.035 10.912 -0.2082 0.1587 -0.1573 2560TIP3 H164254 5.213 10.067 10.997 1.0357 -1.2764 0.8787 2560TIP3 H264255 5.339 10.041 10.917 -0.0990 -0.3575 -1.2996 2561TIP3 OH264256 6.172 1.674 9.026 -0.4319 -0.8804 0.2699 2561TIP3 H164257 6.166 1.730 8.948 -0.4259 -1.2140 0.0268 2561TIP3 H264258 6.241 1.715 9.079 -1.5471 0.2791 0.8798 2562TIP3 OH264259 9.181 9.386 9.759 0.4182 -0.2274 0.3318 2562TIP3 H164260 9.100 9.369 9.807 0.7010 -1.5989 0.3736 2562TIP3 H264261 9.164 9.465 9.709 -0.6466 -0.0197 1.0057 2563TIP3 OH264262 8.337 3.856 12.045 0.2994 -0.2620 0.7368 2563TIP3 H164263 8.305 3.931 12.095 1.0425 0.3763 0.2725 2563TIP3 H264264 8.276 3.849 11.972 0.8923 0.6260 0.1423 2564TIP3 OH264265 0.388 10.679 9.423 -0.1066 -0.3583 0.3703 2564TIP3 H164266 0.352 10.762 9.392 0.5513 -0.9019 -2.0926 2564TIP3 H264267 0.477 10.701 9.450 0.0952 -0.2608 -0.3523 2565TIP3 OH264268 10.357 5.532 8.394 0.2192 0.5049 0.1592 2565TIP3 H164269 10.340 5.600 8.328 0.0559 0.8557 0.5600 2565TIP3 H264270 10.305 5.457 8.364 0.2847 0.6034 -0.2069 2566TIP3 OH264271 8.368 10.555 13.318 -0.3350 0.7972 -0.5469 2566TIP3 H164272 8.408 10.630 13.275 2.0652 1.1708 2.0456 2566TIP3 H264273 8.415 10.479 13.284 -0.9661 0.7047 -1.2366 2567TIP3 OH264274 10.205 0.035 4.265 0.2126 0.5840 0.3193 2567TIP3 H164275 10.164 0.083 4.337 1.0205 2.1467 -0.1989 2567TIP3 H264276 10.251 0.103 4.215 0.7212 -0.6458 -0.9396 2568TIP3 OH264277 2.042 10.006 12.908 0.5535 -0.2453 -0.1801 2568TIP3 H164278 2.097 10.038 12.836 0.6003 0.7881 0.2916 2568TIP3 H264279 2.105 9.974 12.973 0.5685 0.0321 -0.0550 2569TIP3 OH264280 1.006 2.017 0.026 0.2757 -0.5588 -0.4826 2569TIP3 H164281 0.989 2.047 -0.063 3.0097 -1.2365 -1.3233 2569TIP3 H264282 1.011 2.098 0.078 -2.2571 -0.1915 -0.6405 2570TIP3 OH264283 7.735 10.454 3.688 0.0924 0.2382 0.9062 2570TIP3 H164284 7.677 10.476 3.761 -1.0676 -0.6057 0.2791 2570TIP3 H264285 7.716 10.519 3.621 -1.8277 -1.3014 -0.1528 2571TIP3 OH264286 7.319 11.215 3.867 0.6753 0.1465 -0.3245 2571TIP3 H164287 7.338 11.254 3.953 0.3184 0.0077 -0.1806 2571TIP3 H264288 7.398 11.166 3.845 1.0857 0.8461 -0.4533 2572TIP3 OH264289 5.634 0.387 12.525 -0.0743 0.5322 -0.5898 2572TIP3 H164290 5.662 0.441 12.599 1.9854 0.2957 -1.1141 2572TIP3 H264291 5.683 0.422 12.450 1.8358 -2.3139 -0.8606 2573TIP3 OH264292 5.594 2.985 11.551 -0.3021 0.1532 -0.2014 2573TIP3 H164293 5.581 2.917 11.616 2.2696 0.6562 0.9298 2573TIP3 H264294 5.507 3.023 11.539 -1.1270 -0.9634 1.7851 2574TIP3 OH264295 6.015 2.846 8.858 -0.0698 -0.1115 -0.0434 2574TIP3 H164296 5.944 2.834 8.795 0.9331 1.2580 -1.4917 2574TIP3 H264297 5.973 2.888 8.933 -0.9508 -0.1182 -0.5227 2575TIP3 OH264298 7.165 7.108 0.794 0.1097 -0.1039 0.0380 2575TIP3 H164299 7.239 7.084 0.851 -0.1977 -1.0865 0.0480 2575TIP3 H264300 7.152 7.201 0.810 -0.1298 -0.4016 1.7772 2576TIP3 OH264301 8.465 2.873 8.599 -0.0948 -0.2282 -0.0435 2576TIP3 H164302 8.517 2.942 8.559 1.5815 -1.2052 0.3306 2576TIP3 H264303 8.529 2.819 8.645 -1.2792 -2.2840 -0.6859 2577TIP3 OH264304 11.047 2.633 12.805 0.8164 -0.6268 0.0573 2577TIP3 H164305 11.108 2.704 12.827 -0.4075 0.7198 -0.6745 2577TIP3 H264306 10.985 2.630 12.878 0.4103 -0.3906 -0.2689 2578TIP3 OH264307 10.793 10.385 9.800 0.1954 0.1553 -0.2513 2578TIP3 H164308 10.772 10.299 9.762 1.2026 -0.4218 0.4571 2578TIP3 H264309 10.834 10.365 9.884 1.2312 1.3093 -0.4506 2579TIP3 OH264310 1.877 10.086 1.196 0.2899 0.1214 0.5625 2579TIP3 H164311 1.850 10.109 1.107 -1.9453 -1.0683 0.8431 2579TIP3 H264312 1.872 10.169 1.244 -0.1936 0.4630 -0.0549 2580TIP3 OH264313 4.476 10.805 10.169 0.2674 0.0317 0.3700 2580TIP3 H164314 4.567 10.823 10.194 0.5565 0.4435 -0.9129 2580TIP3 H264315 4.465 10.848 10.084 -1.3356 0.5364 0.8012 2581TIP3 OH264316 0.471 9.663 0.016 0.0949 -0.0140 -0.4265 2581TIP3 H164317 0.507 9.658 0.104 0.2662 2.2880 -0.3027 2581TIP3 H264318 0.533 9.615 -0.038 0.2871 -0.9701 0.6074 2582TIP3 OH264319 8.395 4.433 11.014 0.5133 -0.3994 -0.8841 2582TIP3 H164320 8.384 4.495 11.086 0.4552 -0.8597 -0.4941 2582TIP3 H264321 8.365 4.481 10.936 1.4453 0.4174 -0.7574 2583TIP3 OH264322 6.230 0.219 11.263 -0.0913 -0.1049 -0.4200 2583TIP3 H164323 6.276 0.136 11.254 1.4266 0.8946 -2.9037 2583TIP3 H264324 6.284 0.282 11.215 -2.0276 1.9966 -0.0380 2584TIP3 OH264325 2.249 2.212 11.941 -0.1421 -0.2178 0.2972 2584TIP3 H164326 2.183 2.280 11.954 -0.6944 -0.4106 -1.3340 2584TIP3 H264327 2.244 2.190 11.848 1.3792 -1.1139 0.3862 2585TIP3 OH264328 7.292 7.157 12.438 -0.3328 0.7321 0.0536 2585TIP3 H164329 7.309 7.222 12.369 0.0754 0.9332 0.3342 2585TIP3 H264330 7.350 7.184 12.510 -0.2462 0.1196 0.2150 2586TIP3 OH264331 11.015 3.871 2.277 -0.2466 -0.1120 0.0103 2586TIP3 H164332 11.041 3.807 2.211 2.3872 0.0895 0.7561 2586TIP3 H264333 10.922 3.852 2.293 -0.3197 -1.7617 -1.9218 2587TIP3 OH264334 7.699 3.309 11.155 -0.4988 0.4436 0.0763 2587TIP3 H164335 7.626 3.259 11.119 -0.4330 1.1570 -1.1137 2587TIP3 H264336 7.775 3.281 11.104 -0.6071 2.3107 -1.2348 2588TIP3 OH264337 7.819 0.442 9.073 0.0000 0.4693 -0.0563 2588TIP3 H164338 7.772 0.488 9.143 0.5619 4.0608 -1.8327 2588TIP3 H264339 7.750 0.395 9.025 -0.2790 -3.2744 3.3850 2589TIP3 OH264340 0.958 9.939 12.532 -0.2164 -0.1179 -0.4214 2589TIP3 H164341 0.997 9.997 12.596 0.9639 0.1361 -1.3356 2589TIP3 H264342 0.921 9.867 12.583 0.1312 0.4022 0.5689 2590TIP3 OH264343 5.236 6.310 1.801 0.6442 -0.3204 -0.4399 2590TIP3 H164344 5.256 6.355 1.883 -1.1492 -0.9193 0.3815 2590TIP3 H264345 5.146 6.336 1.781 1.6632 1.4968 -3.4078 2591TIP3 OH264346 11.073 2.754 11.081 0.4415 0.3822 0.6084 2591TIP3 H164347 11.030 2.703 11.149 -1.4446 0.3247 -0.5660 2591TIP3 H264348 11.055 2.707 11.000 0.9648 1.4781 -0.1706 2592TIP3 OH264349 7.928 10.696 8.274 0.5622 0.2480 -0.2273 2592TIP3 H164350 7.906 10.776 8.227 0.0821 -0.3611 -1.0710 2592TIP3 H264351 8.023 10.695 8.278 0.5927 0.5178 -0.8211 2593TIP3 OH264352 4.041 2.358 11.258 -0.6420 -0.0118 0.1905 2593TIP3 H164353 4.104 2.316 11.200 -0.5282 -1.5917 1.3663 2593TIP3 H264354 3.956 2.330 11.225 -0.6490 0.4354 -0.1762 2594TIP3 OH264355 9.135 5.071 10.103 -0.0359 0.6616 -0.2821 2594TIP3 H164356 9.225 5.063 10.135 0.1101 -0.4413 -0.9021 2594TIP3 H264357 9.144 5.075 10.007 -0.6483 0.3000 -0.3641 2595TIP3 OH264358 3.882 4.799 8.968 0.3335 0.3965 0.0991 2595TIP3 H164359 3.963 4.781 8.919 1.5852 1.5257 1.6359 2595TIP3 H264360 3.814 4.806 8.901 1.3815 -1.1418 -1.2107 2596TIP3 OH264361 2.936 6.111 10.158 -0.0717 0.4086 -0.3207 2596TIP3 H164362 2.884 6.108 10.077 -1.9568 -2.1664 0.8741 2596TIP3 H264363 2.872 6.106 10.228 1.6582 0.2487 1.3177 2597TIP3 OH264364 3.770 9.388 0.120 0.2392 -1.2864 0.1432 2597TIP3 H164365 3.683 9.378 0.157 0.2450 -1.6663 0.0560 2597TIP3 H264366 3.811 9.456 0.173 -1.4569 1.8132 -2.1875 2598TIP3 OH264367 6.785 6.877 11.780 -0.1866 -0.2344 0.2771 2598TIP3 H164368 6.879 6.896 11.772 -0.6699 2.0966 -0.6285 2598TIP3 H264369 6.761 6.841 11.695 -0.6730 2.2428 -0.7295 2599TIP3 OH264370 5.549 10.771 11.843 0.4698 0.3255 0.4909 2599TIP3 H164371 5.579 10.850 11.887 -0.1405 1.3300 -0.8555 2599TIP3 H264372 5.461 10.756 11.876 0.8930 -0.3205 1.3920 2600TIP3 OH264373 11.210 5.569 8.727 -0.2020 -0.2893 -0.4168 2600TIP3 H164374 11.280 5.607 8.674 -0.7031 -0.1445 -0.9745 2600TIP3 H264375 11.145 5.539 8.664 -2.5565 3.1661 0.1256 2601TIP3 OH264376 4.316 2.014 11.021 0.1533 -0.7848 -0.4083 2601TIP3 H164377 4.297 1.958 10.946 -0.9016 -1.2274 0.1667 2601TIP3 H264378 4.302 1.958 11.097 1.1593 -0.3277 0.1263 2602TIP3 OH264379 3.487 3.734 9.069 0.0241 0.3892 -0.4116 2602TIP3 H164380 3.568 3.784 9.054 0.4597 -0.7949 -2.4738 2602TIP3 H264381 3.512 3.643 9.050 -1.7771 0.0024 -1.0911 2603TIP3 OH264382 9.875 2.568 9.548 0.0173 -0.0602 0.0086 2603TIP3 H164383 9.964 2.534 9.557 -1.4341 -4.3137 0.1594 2603TIP3 H264384 9.876 2.617 9.466 2.5266 0.4177 0.2400 2604TIP3 OH264385 9.164 4.536 12.995 -0.1899 0.2244 -0.5260 2604TIP3 H164386 9.150 4.449 13.032 0.1413 0.2153 -0.4142 2604TIP3 H264387 9.077 4.570 12.977 -0.3281 -0.0221 -0.3153 2605TIP3 OH264388 6.371 11.179 12.266 -0.4071 -0.0165 -0.0776 2605TIP3 H164389 6.327 11.263 12.282 -0.6302 0.0076 -0.7941 2605TIP3 H264390 6.306 11.113 12.288 0.0479 -0.0381 1.3329 2606TIP3 OH264391 6.999 6.483 10.594 -0.3873 0.3952 0.5539 2606TIP3 H164392 7.009 6.397 10.552 1.3041 0.3091 1.0822 2606TIP3 H264393 7.054 6.542 10.543 -0.9991 1.0342 0.6140 2607TIP3 OH264394 7.816 10.108 9.128 -0.3771 0.1843 0.0195 2607TIP3 H164395 7.870 10.117 9.206 0.3319 -2.1741 -0.1082 2607TIP3 H264396 7.876 10.124 9.055 -1.0623 2.4967 -0.1052 2608TIP3 OH264397 4.314 9.415 9.810 0.3600 0.0372 0.3533 2608TIP3 H164398 4.255 9.340 9.802 -0.8448 0.7447 2.0401 2608TIP3 H264399 4.316 9.434 9.903 -0.4431 2.9184 -0.1167 2609TIP3 OH264400 8.609 10.453 9.222 -0.7154 0.0297 0.2593 2609TIP3 H164401 8.534 10.395 9.233 -0.9829 0.2002 -0.5806 2609TIP3 H264402 8.571 10.535 9.190 -0.1704 0.1021 -0.2165 2610TIP3 OH264403 5.452 2.507 9.925 -0.0229 -0.2644 0.8663 2610TIP3 H164404 5.452 2.425 9.876 -0.5294 0.9599 -1.3108 2610TIP3 H264405 5.539 2.511 9.964 0.8431 -0.8018 -0.8840 2611TIP3 OH264406 4.998 9.094 9.904 0.2917 -0.0872 0.1533 2611TIP3 H164407 5.079 9.046 9.925 2.5388 2.9273 -0.8499 2611TIP3 H264408 4.953 9.039 9.841 1.6468 -1.8111 0.6029 2612TIP3 OH264409 1.333 5.023 11.938 0.1327 -0.0437 -0.4285 2612TIP3 H164410 1.403 4.969 11.902 -0.7521 -1.7222 0.2528 2612TIP3 H264411 1.373 5.071 12.010 0.7540 -0.4060 -0.5317 2613TIP3 OH264412 10.010 6.492 10.571 0.3145 0.3951 -0.1572 2613TIP3 H164413 9.991 6.508 10.479 0.2486 0.1467 -0.1869 2613TIP3 H264414 10.094 6.446 10.570 0.5321 0.7861 -0.0696 2614TIP3 OH264415 8.437 2.133 9.381 0.1988 -0.4835 -0.2422 2614TIP3 H164416 8.409 2.224 9.379 -0.0563 -0.3078 3.5377 2614TIP3 H264417 8.526 2.134 9.344 -0.0618 1.1367 -0.8979 2615TIP3 OH264418 9.881 9.190 4.550 0.2167 0.5328 -0.3923 2615TIP3 H164419 9.822 9.118 4.572 0.4870 -0.0005 -1.3667 2615TIP3 H264420 9.969 9.155 4.562 0.3549 1.2793 0.9083 2616TIP3 OH264421 4.207 7.995 9.840 -0.4527 0.2541 0.3398 2616TIP3 H164422 4.140 7.937 9.875 1.1214 -1.7611 0.2412 2616TIP3 H264423 4.192 7.996 9.746 0.4983 -1.4191 0.1385 2617TIP3 OH264424 5.996 2.165 9.459 -0.2147 -0.5283 -0.8458 2617TIP3 H164425 6.030 2.252 9.439 0.1434 -0.0396 1.5642 2617TIP3 H264426 5.907 2.181 9.491 -0.2103 -1.0765 -0.5506 2618TIP3 OH264427 9.189 2.444 11.002 -0.4319 0.3924 -0.4839 2618TIP3 H164428 9.184 2.418 11.094 -0.3999 3.2063 0.4084 2618TIP3 H264429 9.101 2.477 10.981 -0.0740 1.0580 -0.9994 2619TIP3 OH264430 2.080 10.959 11.285 -1.3570 -0.0585 -0.0194 2619TIP3 H164431 2.111 10.873 11.310 0.1874 0.6629 0.6556 2619TIP3 H264432 2.105 11.016 11.357 0.5985 1.5407 -1.8303 2620TIP3 OH264433 5.857 9.569 0.437 -0.1110 0.0482 -0.6955 2620TIP3 H164434 5.914 9.581 0.512 -0.6006 1.2454 -0.4888 2620TIP3 H264435 5.850 9.474 0.426 0.3124 -0.1300 0.4943 2621TIP3 OH264436 8.795 0.673 9.979 -0.0415 0.2208 -0.3952 2621TIP3 H164437 8.884 0.671 10.014 0.5735 -2.3247 -1.8109 2621TIP3 H264438 8.806 0.686 9.885 -1.0204 -1.2607 -0.7662 2622TIP3 OH264439 2.606 4.622 9.825 -0.3938 0.0843 0.1611 2622TIP3 H164440 2.691 4.630 9.867 -0.2010 -0.9353 -0.0269 2622TIP3 H264441 2.550 4.579 9.889 -0.3515 -0.6238 -0.2653 2623TIP3 OH264442 9.288 2.212 12.683 0.0449 0.2468 -0.1074 2623TIP3 H164443 9.297 2.178 12.772 -0.7389 0.9580 0.2603 2623TIP3 H264444 9.280 2.135 12.628 -0.7620 -0.1804 0.5969 2624TIP3 OH264445 8.068 5.075 11.425 0.0746 -0.3817 0.1976 2624TIP3 H164446 8.120 5.004 11.387 -0.8312 -0.3713 -1.1447 2624TIP3 H264447 8.129 5.149 11.431 0.1307 -0.1843 -1.9163 2625TIP3 OH264448 1.445 3.312 10.325 0.4970 0.2099 -0.7203 2625TIP3 H164449 1.429 3.376 10.395 -2.0807 0.4401 -1.4110 2625TIP3 H264450 1.504 3.357 10.265 -0.4670 1.5898 -0.6790 2626TIP3 OH264451 5.300 0.999 11.783 0.4246 0.5099 -0.6624 2626TIP3 H164452 5.287 1.082 11.738 -0.7855 1.3589 1.1271 2626TIP3 H264453 5.234 0.941 11.746 1.0345 0.4373 -1.6615 2627TIP3 OH264454 4.668 10.694 11.852 0.7345 -0.1089 -0.3647 2627TIP3 H164455 4.742 10.725 11.905 0.0149 1.7041 -0.3307 2627TIP3 H264456 4.677 10.741 11.769 -0.2877 0.0457 -0.4016 2628TIP3 OH264457 2.597 5.629 9.248 -0.4047 -0.8002 0.7258 2628TIP3 H164458 2.650 5.637 9.327 0.4504 2.4357 -0.0097 2628TIP3 H264459 2.519 5.582 9.276 -0.2439 0.4340 3.5973 2629TIP3 OH264460 5.888 0.573 9.517 -0.4791 -0.7307 0.2926 2629TIP3 H164461 5.923 0.657 9.548 1.6144 -1.5107 0.2482 2629TIP3 H264462 5.878 0.584 9.422 -2.1831 0.0793 0.5268 2630TIP3 OH264463 10.133 3.906 0.061 -0.4310 0.6749 -0.2372 2630TIP3 H164464 10.155 3.964 -0.011 -0.8165 0.8316 -0.2294 2630TIP3 H264465 10.162 3.820 0.032 -0.3257 0.7861 -0.4609 2631TIP3 OH264466 3.305 6.910 12.794 0.1696 -0.0679 -0.9957 2631TIP3 H164467 3.266 6.888 12.879 -0.5571 0.1261 -1.2673 2631TIP3 H264468 3.384 6.857 12.789 0.6916 0.5806 0.1753 2632TIP3 OH264469 6.437 1.331 12.264 0.4833 -0.2159 0.2490 2632TIP3 H164470 6.408 1.253 12.311 1.9600 -1.8539 -1.4130 2632TIP3 H264471 6.527 1.312 12.238 1.1929 2.3969 0.4402 2633TIP3 OH264472 7.122 11.131 12.941 -0.2400 0.2143 0.2253 2633TIP3 H164473 7.132 11.195 12.870 0.3012 -2.1731 -2.0242 2633TIP3 H264474 7.028 11.114 12.944 -0.1454 -0.6193 -0.8920 2634TIP3 OH264475 2.441 11.199 13.250 -0.4835 -0.3038 0.3699 2634TIP3 H164476 2.462 11.196 13.343 -1.7689 -2.5106 0.6841 2634TIP3 H264477 2.348 11.177 13.246 -1.1329 2.2649 -1.3271 2635TIP3 OH264478 7.589 0.760 13.174 0.2919 0.2425 -0.1357 2635TIP3 H164479 7.540 0.841 13.159 -0.2001 -0.2749 -1.5067 2635TIP3 H264480 7.528 0.704 13.221 0.3371 0.3538 0.0593 2636TIP3 OH264481 2.569 4.432 10.552 -0.5156 -0.6241 -0.1081 2636TIP3 H164482 2.653 4.434 10.505 -1.5763 0.6555 -2.1150 2636TIP3 H264483 2.507 4.398 10.487 -1.7214 -0.7090 1.0583 2637TIP3 OH264484 9.513 1.023 9.391 0.4676 -0.5928 -0.0055 2637TIP3 H164485 9.438 0.967 9.372 1.4452 -2.1714 0.6697 2637TIP3 H264486 9.515 1.085 9.318 -2.6495 0.8210 0.9093 2638TIP3 OH264487 6.501 4.796 9.107 0.0627 -0.1968 0.6285 2638TIP3 H164488 6.543 4.711 9.092 -0.4159 -0.3762 0.3107 2638TIP3 H264489 6.430 4.777 9.168 -1.3714 -0.4034 -1.0403 2639TIP3 OH264490 2.130 4.211 9.698 0.3524 0.8985 -0.2643 2639TIP3 H164491 2.101 4.176 9.614 -0.3561 -1.6658 0.9519 2639TIP3 H264492 2.193 4.279 9.675 0.5956 -0.0767 -2.8357 2640TIP3 OH264493 8.811 4.697 9.546 0.8865 0.2965 -0.0140 2640TIP3 H164494 8.761 4.649 9.611 1.4552 -0.5045 -0.1465 2640TIP3 H264495 8.751 4.764 9.514 0.0993 -0.2686 0.2414 2641TIP3 OH264496 6.902 4.403 9.379 0.1207 0.2361 -0.3422 2641TIP3 H164497 6.925 4.496 9.385 1.4913 -0.1168 0.2266 2641TIP3 H264498 6.881 4.389 9.286 0.3026 1.0227 -0.5068 2642TIP3 OH264499 0.240 9.891 9.586 -0.4145 -0.2900 -0.3564 2642TIP3 H164500 0.297 9.966 9.570 -0.0208 -0.4952 0.0627 2642TIP3 H264501 0.154 9.929 9.603 -0.3977 0.0240 -0.9652 2643TIP3 OH264502 4.841 7.003 9.837 0.1754 0.0713 -0.2575 2643TIP3 H164503 4.865 7.072 9.775 -0.3326 1.9345 1.5234 2643TIP3 H264504 4.794 6.938 9.785 0.9373 0.9012 -2.0399 2644TIP3 OH264505 7.530 8.802 10.960 0.0671 0.1000 -1.0661 2644TIP3 H164506 7.625 8.809 10.947 -0.0922 1.3326 -1.7665 2644TIP3 H264507 7.493 8.825 10.875 -0.8818 0.9791 -0.4388 2645TIP3 OH264508 0.603 5.293 11.219 0.9885 0.5043 0.4985 2645TIP3 H164509 0.653 5.350 11.161 2.1962 0.3687 1.3779 2645TIP3 H264510 0.601 5.340 11.303 0.9530 -0.1992 0.8944 2646TIP3 OH264511 7.203 0.642 12.879 0.1769 -0.4666 -0.6385 2646TIP3 H164512 7.136 0.613 12.816 1.4433 -1.7855 -1.4441 2646TIP3 H264513 7.153 0.671 12.955 -1.2970 -3.2458 -0.4212 2647TIP3 OH264514 7.298 2.754 8.450 -0.5044 0.3330 -0.1067 2647TIP3 H164515 7.213 2.795 8.434 -0.6035 0.5107 0.8578 2647TIP3 H264516 7.352 2.824 8.487 -0.0096 0.1530 -0.4637 2648TIP3 OH264517 3.240 6.284 0.824 -0.1229 0.0279 -0.0335 2648TIP3 H164518 3.334 6.268 0.832 0.2057 1.0944 -1.4314 2648TIP3 H264519 3.216 6.330 0.905 1.0014 1.5688 -0.5287 2649TIP3 OH264520 1.082 10.198 0.560 0.1507 -0.3407 0.1736 2649TIP3 H164521 1.003 10.149 0.538 0.1064 -0.0411 -0.3535 2649TIP3 H264522 1.153 10.136 0.548 0.0596 -0.3969 -0.0846 2650TIP3 OH264523 1.232 3.685 10.404 0.1632 -0.4030 0.2160 2650TIP3 H164524 1.150 3.683 10.453 0.2202 -0.5992 0.3043 2650TIP3 H264525 1.300 3.677 10.470 0.2465 -0.4603 0.1237 2651TIP3 OH264526 4.188 10.419 9.699 0.4390 0.5091 -0.0327 2651TIP3 H164527 4.232 10.492 9.656 0.1490 -0.6642 -2.4795 2651TIP3 H264528 4.257 10.353 9.709 0.1397 0.1567 -0.2541 2652TIP3 OH264529 8.053 3.161 11.634 -0.2947 -0.5836 -0.1418 2652TIP3 H164530 7.987 3.123 11.577 -1.1267 -1.1799 1.1772 2652TIP3 H264531 8.137 3.135 11.595 -0.8460 -2.0347 -0.3900 2653TIP3 OH264532 10.627 2.415 10.025 -0.2159 0.1359 -0.2660 2653TIP3 H164533 10.632 2.459 9.940 1.7125 2.2265 0.8206 2653TIP3 H264534 10.713 2.375 10.037 -1.2008 -2.1276 -0.2114 2654TIP3 OH264535 8.645 1.121 0.365 -0.3107 -0.4163 -0.2281 2654TIP3 H164536 8.570 1.072 0.332 -0.7701 -2.2241 3.0808 2654TIP3 H264537 8.677 1.070 0.439 3.8269 0.6468 -1.0152 2655TIP3 OH264538 5.341 8.122 13.204 -0.5050 0.1058 0.2134 2655TIP3 H164539 5.369 8.137 13.294 -1.1000 0.0221 0.4155 2655TIP3 H264540 5.339 8.209 13.164 1.0297 0.0231 -0.1112 2656TIP3 OH264541 5.525 3.561 9.064 -0.2047 0.6582 0.4023 2656TIP3 H164542 5.587 3.596 9.000 -0.5087 0.6301 0.0910 2656TIP3 H264543 5.540 3.467 9.063 -1.7899 0.3689 -1.3374 2657TIP3 OH264544 5.361 2.740 0.827 -0.4862 0.3299 0.4260 2657TIP3 H164545 5.363 2.728 0.922 -1.3918 1.7431 0.6560 2657TIP3 H264546 5.296 2.676 0.797 0.5989 -0.8997 0.5831 2658TIP3 OH264547 5.156 1.814 9.769 0.0498 -0.2589 0.0746 2658TIP3 H164548 5.247 1.822 9.797 -0.3242 0.3803 1.1444 2658TIP3 H264549 5.127 1.904 9.754 0.0095 -0.5223 -1.7293 2659TIP3 OH264550 5.460 7.345 9.198 -0.2828 0.4768 -0.4089 2659TIP3 H164551 5.433 7.437 9.191 0.5985 0.7109 -0.9395 2659TIP3 H264552 5.537 7.347 9.255 -1.1246 -0.1337 0.8081 2660TIP3 OH264553 2.898 4.306 11.080 -0.2461 -0.4704 -0.0088 2660TIP3 H164554 2.819 4.255 11.097 -0.5736 0.1725 0.4120 2660TIP3 H264555 2.869 4.375 11.020 0.0138 -0.2872 0.0771 2661TIP3 OH264556 5.492 9.180 11.990 -0.3939 0.1519 -0.8236 2661TIP3 H164557 5.581 9.206 11.964 -0.2496 -0.0073 -0.4946 2661TIP3 H264558 5.446 9.166 11.907 -0.2193 0.5910 -1.0011 2662TIP3 OH264559 3.036 10.701 11.867 0.2226 -0.1233 0.0944 2662TIP3 H164560 3.115 10.660 11.902 0.2708 -0.8603 -0.8351 2662TIP3 H264561 2.964 10.649 11.901 0.2110 -0.2333 -0.0985 2663TIP3 OH264562 3.982 2.887 12.053 -0.2303 -0.0203 -0.0105 2663TIP3 H164563 3.910 2.947 12.030 -0.5827 0.1860 1.5592 2663TIP3 H264564 3.939 2.816 12.100 0.3370 -0.9840 -0.9241 2664TIP3 OH264565 10.658 2.960 1.566 0.5004 -0.4616 0.0718 2664TIP3 H164566 10.749 2.961 1.537 0.5981 0.6545 0.3438 2664TIP3 H264567 10.606 2.966 1.485 0.7417 1.3630 0.0153 2665TIP3 OH264568 7.765 2.510 2.441 -0.1165 -0.2127 -0.0544 2665TIP3 H164569 7.788 2.462 2.362 0.8445 -1.0887 0.7250 2665TIP3 H264570 7.840 2.568 2.456 -1.3522 1.7660 -1.1022 2666TIP3 OH264571 7.642 10.373 12.012 0.1893 -0.2419 0.0200 2666TIP3 H164572 7.548 10.394 12.014 0.3968 1.3559 -2.6425 2666TIP3 H264573 7.645 10.278 12.002 -1.2481 -0.1546 -1.7732 2667TIP3 OH264574 9.599 1.156 4.316 0.6524 -0.1240 0.0281 2667TIP3 H164575 9.531 1.212 4.355 -0.1234 -0.6209 -0.5840 2667TIP3 H264576 9.587 1.166 4.221 1.8112 0.2143 -0.1092 2668TIP3 OH264577 4.148 3.634 10.637 -0.7452 -0.3234 0.0425 2668TIP3 H164578 4.119 3.586 10.715 -1.4911 0.4008 0.2306 2668TIP3 H264579 4.081 3.702 10.625 0.0093 0.3388 -0.5102 2669TIP3 OH264580 1.031 6.503 9.368 0.1474 -0.4272 0.5031 2669TIP3 H164581 0.935 6.494 9.362 0.1256 -0.0780 0.3026 2669TIP3 H264582 1.063 6.413 9.377 -0.0160 -0.7982 -2.0418 2670TIP3 OH264583 4.148 0.879 10.802 0.4931 0.2344 0.0944 2670TIP3 H164584 4.201 0.887 10.722 0.4975 2.0026 0.2391 2670TIP3 H264585 4.183 0.801 10.846 0.2315 -1.0208 -1.7862 2671TIP3 OH264586 7.713 1.350 2.765 -0.0504 0.2408 -0.7196 2671TIP3 H164587 7.662 1.276 2.732 0.2622 -0.4795 0.3600 2671TIP3 H264588 7.799 1.339 2.725 0.0151 -0.0207 -0.5087 2672TIP3 OH264589 0.928 2.048 9.928 0.7975 -0.1311 0.0717 2672TIP3 H164590 0.915 2.005 9.843 0.9964 -2.4982 1.1761 2672TIP3 H264591 1.014 2.018 9.957 1.0540 1.2408 0.8107 2673TIP3 OH264592 9.478 11.257 9.198 0.1043 0.5566 0.0853 2673TIP3 H164593 9.458 11.163 9.197 0.7231 0.4136 -1.4708 2673TIP3 H264594 9.392 11.300 9.191 -0.0617 0.0292 -1.8398 2674TIP3 OH264595 6.106 6.077 10.439 -0.2313 0.3768 0.6142 2674TIP3 H164596 6.108 6.172 10.451 2.0518 0.2793 1.5768 2674TIP3 H264597 6.108 6.041 10.527 0.6735 -0.5235 0.2548 2675TIP3 OH264598 1.032 0.928 9.926 0.2139 -0.2117 -0.4903 2675TIP3 H164599 0.948 0.905 9.965 0.6191 1.5023 1.5875 2675TIP3 H264600 1.015 0.931 9.832 -2.4926 1.6071 -0.0607 2676TIP3 OH264601 4.115 9.807 1.676 0.2852 -0.4171 0.1125 2676TIP3 H164602 4.040 9.780 1.729 -0.3107 -0.7968 -0.9062 2676TIP3 H264603 4.149 9.885 1.721 -0.5796 -0.3731 0.7128 2677TIP3 OH264604 10.277 7.804 10.199 0.3601 0.2740 0.6128 2677TIP3 H164605 10.218 7.818 10.125 -1.3118 -2.1865 1.3636 2677TIP3 H264606 10.363 7.829 10.166 -0.5673 0.7004 -1.6655 2678TIP3 OH264607 7.799 9.544 10.832 0.5124 -0.5116 -0.2897 2678TIP3 H164608 7.803 9.550 10.927 0.3379 -0.1486 -0.3001 2678TIP3 H264609 7.735 9.475 10.815 2.8724 -2.8764 -0.1513 2679TIP3 OH264610 2.108 7.540 8.860 0.1420 0.6857 0.0142 2679TIP3 H164611 2.045 7.552 8.789 -0.4522 -2.3966 -0.1242 2679TIP3 H264612 2.181 7.598 8.837 -1.6563 2.6910 -0.9976 2680TIP3 OH264613 6.317 4.051 11.516 0.4106 0.8045 0.3145 2680TIP3 H164614 6.309 4.120 11.450 0.2060 1.9782 1.5089 2680TIP3 H264615 6.320 3.970 11.466 0.2526 1.6468 -1.1261 2681TIP3 OH264616 9.060 3.304 10.039 0.3061 0.4753 -0.2198 2681TIP3 H164617 9.077 3.386 9.993 0.6195 0.5002 -0.0623 2681TIP3 H264618 9.145 3.277 10.073 -0.1320 1.2081 1.5983 2682TIP3 OH264619 7.722 4.595 11.084 -0.1662 0.1447 0.1975 2682TIP3 H164620 7.661 4.536 11.040 1.1734 -0.1027 -1.4161 2682TIP3 H264621 7.731 4.558 11.172 -2.5622 0.3943 0.6326 2683TIP3 OH264622 7.155 4.854 9.375 0.4533 0.1117 0.0115 2683TIP3 H164623 7.244 4.825 9.355 0.3815 -2.0175 2.2636 2683TIP3 H264624 7.167 4.937 9.421 1.2710 -0.1178 0.2338 2684TIP3 OH264625 1.376 6.474 9.125 0.1869 -0.3125 0.3113 2684TIP3 H164626 1.336 6.534 9.188 0.0830 -1.3809 1.2926 2684TIP3 H264627 1.465 6.461 9.157 1.2497 1.6903 -1.6100 2685TIP3 OH264628 9.982 0.752 11.463 -0.5264 -0.5282 0.2868 2685TIP3 H164629 10.056 0.739 11.403 -0.4501 -0.2180 0.3136 2685TIP3 H264630 9.947 0.664 11.476 0.9421 -0.9419 1.7024 2686TIP3 OH264631 0.540 1.251 10.874 -0.1403 0.1707 -0.1259 2686TIP3 H164632 0.531 1.218 10.963 -0.1443 -0.3388 -0.3129 2686TIP3 H264633 0.554 1.173 10.820 1.2853 0.5786 -0.3882 2687TIP3 OH264634 9.222 1.645 10.939 -0.1854 0.5444 0.2715 2687TIP3 H164635 9.294 1.701 10.969 0.1382 -0.3042 1.1193 2687TIP3 H264636 9.149 1.706 10.924 1.0308 1.6213 -1.8916 2688TIP3 OH264637 9.849 7.391 8.949 0.2097 0.6135 -0.0748 2688TIP3 H164638 9.820 7.480 8.970 -0.6391 -0.2603 3.0135 2688TIP3 H264639 9.944 7.396 8.950 0.1709 1.4911 0.1397 2689TIP3 OH264640 2.445 10.124 9.369 0.3096 0.6583 -0.4532 2689TIP3 H164641 2.374 10.099 9.428 0.8617 -2.4400 -0.9054 2689TIP3 H264642 2.401 10.142 9.286 -0.0482 -2.0491 -0.9659 2690TIP3 OH264643 5.029 8.826 12.542 -0.0543 -0.7212 0.2282 2690TIP3 H164644 4.999 8.892 12.479 1.5570 2.7979 2.8433 2690TIP3 H264645 4.950 8.802 12.590 -0.8853 -1.7693 -1.5373 2691TIP3 OH264646 6.247 2.609 10.302 0.2729 -0.1201 -0.4764 2691TIP3 H164647 6.299 2.687 10.322 -0.8765 0.6631 -0.4544 2691TIP3 H264648 6.306 2.536 10.320 1.2727 0.7272 -0.1938 2692TIP3 OH264649 10.475 4.392 0.245 -0.0750 -0.0042 0.5455 2692TIP3 H164650 10.463 4.405 0.339 2.2539 1.1165 0.7762 2692TIP3 H264651 10.565 4.360 0.237 0.4953 1.8484 -1.3921 2693TIP3 OH264652 5.147 11.337 1.053 0.1671 -0.2883 -0.3980 2693TIP3 H164653 5.072 11.374 1.101 -0.1525 0.1352 -1.2050 2693TIP3 H264654 5.160 11.397 0.979 -1.4565 -2.6016 -2.7333 2694TIP3 OH264655 5.077 6.717 10.201 0.2815 -0.4932 0.4253 2694TIP3 H164656 5.061 6.810 10.191 0.5466 -0.4553 0.3416 2694TIP3 H264657 5.047 6.678 10.119 1.0219 -0.3675 0.0807 2695TIP3 OH264658 6.106 0.394 12.378 -0.0272 0.1332 -0.7544 2695TIP3 H164659 6.029 0.368 12.428 1.0028 -0.4228 0.6084 2695TIP3 H264660 6.071 0.431 12.297 -1.7161 0.0356 -0.1038 2696TIP3 OH264661 0.813 4.922 10.017 0.0633 -0.4054 0.0626 2696TIP3 H164662 0.776 4.926 10.105 1.7342 0.0075 0.7958 2696TIP3 H264663 0.901 4.958 10.027 0.6124 -1.1830 -1.6052 2697TIP3 OH264664 1.390 2.433 10.971 -0.1773 -0.0625 -0.2273 2697TIP3 H164665 1.320 2.385 10.927 0.6058 -1.0051 -0.4752 2697TIP3 H264666 1.444 2.468 10.900 0.3224 -0.4333 -0.0395 2698TIP3 OH264667 8.953 2.733 0.562 -0.9135 -0.0791 -0.8817 2698TIP3 H164668 8.938 2.826 0.545 -0.8443 -0.0159 -0.5962 2698TIP3 H264669 9.005 2.703 0.488 -0.3062 0.2768 -0.6085 2699TIP3 OH264670 11.492 2.771 10.262 -0.1564 0.6049 -0.1112 2699TIP3 H164671 11.434 2.821 10.320 0.3168 0.7586 0.2339 2699TIP3 H264672 11.504 2.828 10.185 -0.1158 0.7581 0.0079 2700TIP3 OH264673 9.490 10.940 2.461 -0.1309 0.3197 -0.5897 2700TIP3 H164674 9.541 10.974 2.535 -0.0340 0.8821 -0.9107 2700TIP3 H264675 9.433 10.874 2.500 1.7809 -1.3591 -0.4270 2701TIP3 OH264676 5.010 4.114 0.934 0.4937 -0.0669 -0.2563 2701TIP3 H164677 4.947 4.064 0.986 -0.7278 -1.0386 -2.5231 2701TIP3 H264678 4.969 4.201 0.925 0.6853 0.0879 0.3466 2702TIP3 OH264679 11.515 3.550 10.136 -0.2545 -0.7926 0.0962 2702TIP3 H164680 11.535 3.606 10.061 -1.1977 -1.6014 -0.7896 2702TIP3 H264681 11.549 3.598 10.211 0.7867 0.0079 -0.8436 2703TIP3 OH264682 2.268 6.126 10.874 -0.0975 -0.0408 -0.2516 2703TIP3 H164683 2.192 6.151 10.927 -0.6118 -0.2264 -0.8858 2703TIP3 H264684 2.334 6.193 10.893 -0.5208 0.2896 0.0806 2704TIP3 OH264685 7.106 0.260 0.783 0.8722 0.0711 -0.0203 2704TIP3 H164686 7.114 0.180 0.730 0.9851 -0.1802 0.3701 2704TIP3 H264687 7.126 0.231 0.873 -0.1925 0.3042 0.3003 2705TIP3 OH264688 6.292 9.597 11.159 0.5188 0.0930 -0.0392 2705TIP3 H164689 6.214 9.545 11.140 0.5405 0.9236 -2.9227 2705TIP3 H264690 6.348 9.584 11.083 1.7588 2.0734 0.4525 2706TIP3 OH264691 5.946 5.505 9.879 -0.1305 -0.1413 0.1318 2706TIP3 H164692 5.934 5.486 9.786 2.2926 -1.4907 -0.0084 2706TIP3 H264693 5.892 5.441 9.924 0.6465 -1.1819 -0.3796 2707TIP3 OH264694 10.590 6.775 10.616 -0.0885 0.0256 -0.4046 2707TIP3 H164695 10.549 6.696 10.651 0.5952 -1.6814 -3.1904 2707TIP3 H264696 10.522 6.843 10.625 0.1915 -0.0140 4.4483 2708TIP3 OH264697 8.628 4.935 2.080 -0.1309 -0.4083 -0.1813 2708TIP3 H164698 8.556 4.873 2.067 0.9602 -1.7127 -0.3447 2708TIP3 H264699 8.664 4.948 1.993 -0.8809 1.1724 -0.2744 2709TIP3 OH264700 5.164 1.177 12.000 0.3798 0.5539 -0.0107 2709TIP3 H164701 5.150 1.099 11.945 1.6302 0.0377 0.3637 2709TIP3 H264702 5.090 1.234 11.980 0.0836 -0.2085 -1.2162 2710TIP3 OH264703 6.618 8.775 8.497 -0.3974 -0.5619 0.1589 2710TIP3 H164704 6.639 8.778 8.403 0.5996 0.1908 0.3934 2710TIP3 H264705 6.617 8.682 8.518 -1.1889 -0.7734 -0.7120 2711TIP3 OH264706 7.166 4.772 1.146 -0.0715 0.1685 -0.1723 2711TIP3 H164707 7.073 4.791 1.134 0.3343 1.2595 -2.0153 2711TIP3 H264708 7.178 4.771 1.241 -1.5955 1.9512 0.1089 2712TIP3 OH264709 4.628 3.242 12.605 0.0330 0.3759 -0.2631 2712TIP3 H164710 4.613 3.310 12.539 0.6015 -0.2055 -1.0151 2712TIP3 H264711 4.549 3.188 12.603 -0.2279 0.7427 0.0125 2713TIP3 OH264712 9.337 0.213 12.923 0.4341 0.4575 0.2160 2713TIP3 H164713 9.414 0.171 12.884 -0.1723 1.3619 -2.1346 2713TIP3 H264714 9.342 0.304 12.894 -1.2442 0.6563 0.4646 2714TIP3 OH264715 6.398 5.682 9.974 0.3606 -0.1681 -0.0764 2714TIP3 H164716 6.424 5.664 9.883 2.0259 -0.5262 0.4440 2714TIP3 H264717 6.359 5.601 10.004 -0.0632 -0.0964 -0.4139 2715TIP3 OH264718 4.179 8.177 11.667 0.8807 -0.0208 -0.2981 2715TIP3 H164719 4.261 8.150 11.627 1.7052 1.3190 0.4017 2715TIP3 H264720 4.127 8.210 11.594 0.9845 -0.8087 -0.7353 2716TIP3 OH264721 7.006 6.081 10.089 0.2328 0.2541 -0.2939 2716TIP3 H164722 7.011 6.106 9.997 -1.0174 -0.2678 -0.5274 2716TIP3 H264723 7.013 5.985 10.088 -2.3587 0.0056 -0.1233 2717TIP3 OH264724 7.368 6.542 1.142 0.0273 -0.3647 -0.0932 2717TIP3 H164725 7.291 6.494 1.172 0.5430 0.2732 2.5158 2717TIP3 H264726 7.437 6.518 1.204 1.2815 0.9048 -0.9324 2718TIP3 OH264727 4.383 5.322 12.396 -0.2173 0.0929 -0.0452 2718TIP3 H164728 4.442 5.247 12.389 0.0146 0.3058 -0.3763 2718TIP3 H264729 4.425 5.391 12.344 -1.7839 -0.3861 -2.0266 2719TIP3 OH264730 8.310 4.007 9.373 0.3223 0.2672 0.0025 2719TIP3 H164731 8.240 4.040 9.318 1.0210 -0.6318 -1.4972 2719TIP3 H264732 8.389 4.051 9.341 0.4375 1.7122 2.0459 2720TIP3 OH264733 3.181 1.231 13.469 0.3293 0.3441 -0.3722 2720TIP3 H164734 3.135 1.311 13.445 -1.1184 -0.9932 -2.4485 2720TIP3 H264735 3.157 1.215 13.560 0.9020 2.3746 0.1797 2721TIP3 OH264736 7.891 5.273 9.589 -0.5172 -0.3322 0.2755 2721TIP3 H164737 7.929 5.330 9.523 1.7368 0.3954 2.0874 2721TIP3 H264738 7.851 5.333 9.652 -0.1051 -0.8368 1.0310 2722TIP3 OH264739 9.492 4.545 8.973 0.5079 0.2441 -0.2992 2722TIP3 H164740 9.533 4.599 9.041 0.9341 -0.8617 0.3444 2722TIP3 H264741 9.557 4.477 8.954 -0.5804 -0.8681 -0.0850 2723TIP3 OH264742 6.800 8.096 12.895 -0.2014 0.0817 -0.2643 2723TIP3 H164743 6.850 8.129 12.820 0.5587 1.1239 0.6757 2723TIP3 H264744 6.819 8.157 12.966 0.0806 -1.5464 1.1354 2724TIP3 OH264745 8.371 3.115 13.654 0.3143 0.1141 0.0384 2724TIP3 H164746 8.399 3.143 13.567 0.1366 -1.4725 -0.5459 2724TIP3 H264747 8.375 3.020 13.652 -2.4348 -0.1136 0.7947 2725TIP3 OH264748 5.370 5.079 12.075 -0.0659 -0.1970 -0.3396 2725TIP3 H164749 5.465 5.067 12.072 0.1092 0.6391 1.2922 2725TIP3 H264750 5.336 4.996 12.108 0.2814 0.1457 0.9291 2726TIP3 OH264751 6.037 10.030 9.086 -0.1988 -0.3053 0.1464 2726TIP3 H164752 6.026 10.121 9.057 0.9568 -0.1862 0.0455 2726TIP3 H264753 5.987 9.978 9.023 0.6218 0.1153 -0.8803 2727TIP3 OH264754 1.549 3.917 9.449 -0.7490 -0.0314 0.3330 2727TIP3 H164755 1.636 3.901 9.413 -0.5900 -0.0489 0.7264 2727TIP3 H264756 1.564 3.938 9.541 -1.0520 1.1043 0.1429 2728TIP3 OH264757 4.949 4.433 12.107 0.4239 -0.0164 0.0063 2728TIP3 H164758 4.862 4.474 12.110 1.3505 2.0956 0.5924 2728TIP3 H264759 4.963 4.412 12.015 -1.2719 -1.7735 0.1096 2729TIP3 OH264760 5.308 2.285 12.692 -0.0463 0.0745 -0.5861 2729TIP3 H164761 5.263 2.369 12.699 2.0736 1.1412 1.9912 2729TIP3 H264762 5.249 2.223 12.735 -0.4976 0.7489 -0.2121 2730TIP3 OH264763 6.483 5.682 9.211 0.5332 -0.0445 -0.2689 2730TIP3 H164764 6.530 5.691 9.128 0.3103 0.5404 -0.3321 2730TIP3 H264765 6.506 5.594 9.242 1.6119 0.2094 -0.3299 2731TIP3 OH264766 2.021 7.144 10.611 -0.1573 -0.8142 0.7861 2731TIP3 H164767 1.968 7.221 10.631 -0.9873 -0.9711 -0.6455 2731TIP3 H264768 1.961 7.071 10.618 0.3123 -1.1927 0.8919 2732TIP3 OH264769 11.520 7.971 13.612 -0.2079 0.1468 0.1393 2732TIP3 H164770 11.489 7.902 13.554 1.9760 -0.7524 -0.0426 2732TIP3 H264771 11.445 7.990 13.669 -1.3718 -1.1892 -0.8662 2733TIP3 OH264772 10.667 9.614 13.504 -0.0918 0.2944 0.1182 2733TIP3 H164773 10.620 9.654 13.577 -1.5981 -0.4272 -0.4043 2733TIP3 H264774 10.642 9.667 13.428 -3.0515 -2.0956 -0.8012 2734TIP3 OH264775 3.495 3.381 0.602 0.1336 -0.0977 -0.4808 2734TIP3 H164776 3.538 3.410 0.522 -0.7037 -3.0808 -2.1630 2734TIP3 H264777 3.513 3.288 0.607 -2.1869 -0.5449 1.2841 2735TIP3 OH264778 1.789 3.919 11.232 0.6206 -0.0383 -0.0578 2735TIP3 H164779 1.775 3.978 11.158 0.9859 -3.1379 -2.8046 2735TIP3 H264780 1.884 3.909 11.237 0.5320 -0.8811 -0.0432 2736TIP3 OH264781 2.393 6.223 9.645 -0.3055 -0.1369 -0.3936 2736TIP3 H164782 2.420 6.272 9.722 -3.4155 0.1710 0.6521 2736TIP3 H264783 2.379 6.289 9.577 -0.1557 -0.1064 -0.3951 2737TIP3 OH264784 5.571 4.215 13.251 -0.4246 -0.1322 -0.1999 2737TIP3 H164785 5.588 4.198 13.158 -1.7956 0.5427 -0.6153 2737TIP3 H264786 5.633 4.160 13.298 0.1723 -0.6273 -1.5219 2738TIP3 OH264787 10.953 2.112 13.172 -0.2063 0.2009 -0.3335 2738TIP3 H164788 10.965 2.148 13.084 -1.5128 -1.2086 -1.1528 2738TIP3 H264789 10.959 2.187 13.230 1.3400 1.0834 -1.5439 2739TIP3 OH264790 6.151 6.971 13.521 0.2154 -0.3037 -0.0907 2739TIP3 H164791 6.145 6.943 13.429 -0.9761 0.7555 -0.3605 2739TIP3 H264792 6.207 7.048 13.519 0.6189 -0.5878 0.1545 2740TIP3 OH264793 6.489 9.855 8.841 -0.5957 -0.3914 -0.2944 2740TIP3 H164794 6.478 9.761 8.854 1.6917 -0.9531 -1.7181 2740TIP3 H264795 6.581 9.871 8.861 -0.6544 1.3141 -1.1882 2741TIP3 OH264796 4.864 3.088 12.494 -0.0395 0.5667 -0.3808 2741TIP3 H164797 4.891 3.023 12.559 1.2577 1.5123 0.0735 2741TIP3 H264798 4.795 3.138 12.537 -0.4323 0.0502 -0.4063 2742TIP3 OH264799 5.853 0.381 10.881 -0.0707 -0.8222 0.0106 2742TIP3 H164800 5.906 0.302 10.870 0.0480 -0.4697 -2.6189 2742TIP3 H264801 5.764 0.348 10.892 -0.4268 -1.4490 -3.5378 2743TIP3 OH264802 9.582 11.418 10.141 0.2299 0.2975 -0.1710 2743TIP3 H164803 9.656 11.424 10.202 0.6817 -0.7821 -0.5882 2743TIP3 H264804 9.575 11.506 10.103 -0.1056 1.0155 1.4634 2744TIP3 OH264805 7.845 10.905 11.642 0.4133 -0.4029 -0.3391 2744TIP3 H164806 7.841 10.810 11.650 1.0721 -0.5256 -1.2739 2744TIP3 H264807 7.939 10.924 11.636 0.2331 0.1443 -1.7291 2745TIP3 OH264808 6.007 11.032 13.468 -0.3077 0.6158 0.4398 2745TIP3 H164809 6.051 11.038 13.553 -0.3610 -0.1296 0.5211 2745TIP3 H264810 6.042 11.106 13.418 3.3172 -1.5824 -0.5668 2746TIP3 OH264811 7.181 2.241 2.149 -0.2511 0.0332 -0.4185 2746TIP3 H164812 7.202 2.333 2.160 1.0875 -0.2498 -0.4056 2746TIP3 H264813 7.116 2.239 2.079 1.0250 0.8641 -1.6852 2747TIP3 OH264814 9.892 0.221 9.242 -0.2956 0.4793 -0.5378 2747TIP3 H164815 9.973 0.176 9.268 -0.6092 -1.0467 -2.0143 2747TIP3 H264816 9.904 0.240 9.149 -0.9823 1.7665 -0.3836 2748TIP3 OH264817 6.752 1.535 10.616 0.1513 0.2103 -0.1553 2748TIP3 H164818 6.736 1.480 10.539 0.2372 1.6319 -1.2163 2748TIP3 H264819 6.837 1.576 10.599 1.6351 -1.6550 2.0712 2749TIP3 OH264820 11.490 1.850 10.071 -0.2426 0.2827 -0.3229 2749TIP3 H164821 11.440 1.925 10.104 -0.2945 0.5425 -0.9812 2749TIP3 H264822 11.537 1.818 10.148 -0.6477 0.6478 0.0885 2750TIP3 OH264823 10.283 6.952 7.974 0.0062 -0.2585 -0.2636 2750TIP3 H164824 10.301 6.942 8.068 1.0208 -2.0040 -0.6006 2750TIP3 H264825 10.250 6.866 7.947 0.0107 0.1362 -1.5723 2751TIP3 OH264826 5.498 6.844 10.937 0.7901 0.2847 -0.3140 2751TIP3 H164827 5.512 6.751 10.954 -2.4472 -0.2071 0.3214 2751TIP3 H264828 5.442 6.846 10.860 0.8758 1.7192 -0.3697 2752TIP3 OH264829 7.503 9.146 13.565 -0.0950 0.6318 -0.0667 2752TIP3 H164830 7.472 9.100 13.643 0.0374 1.6653 0.6184 2752TIP3 H264831 7.456 9.105 13.492 -3.8814 2.6680 0.9646 2753TIP3 OH264832 7.034 5.483 11.595 -0.1344 -0.5328 0.1603 2753TIP3 H164833 7.007 5.498 11.504 -0.8874 -3.9155 -0.3074 2753TIP3 H264834 7.123 5.519 11.599 0.0606 -0.6369 -2.0366 2754TIP3 OH264835 8.026 3.968 10.964 0.2800 -0.3645 0.4507 2754TIP3 H164836 7.988 3.962 10.876 -2.1148 1.0807 1.2976 2754TIP3 H264837 8.075 4.051 10.963 0.5802 -0.5420 0.3691 2755TIP3 OH264838 7.893 3.200 13.104 -0.7458 -0.1493 0.1154 2755TIP3 H164839 7.822 3.136 13.092 -2.0876 1.1051 1.0279 2755TIP3 H264840 7.954 3.157 13.164 -0.1014 -1.6870 -1.5223 2756TIP3 OH264841 4.951 9.694 3.520 0.5166 -0.3396 0.0552 2756TIP3 H164842 5.029 9.642 3.500 1.2811 0.7666 0.0399 2756TIP3 H264843 4.971 9.735 3.605 0.3008 0.5798 -0.3267 2757TIP3 OH264844 1.557 0.227 9.545 0.6515 0.0776 -0.8278 2757TIP3 H164845 1.528 0.138 9.525 -1.2716 0.4675 -0.0079 2757TIP3 H264846 1.652 0.225 9.531 0.6417 -2.0540 -0.9431 2758TIP3 OH264847 9.741 6.998 2.874 -0.6148 -0.3953 -0.1915 2758TIP3 H164848 9.719 7.087 2.847 -0.6655 -0.5219 -0.5861 2758TIP3 H264849 9.789 6.962 2.799 0.5561 -0.2657 0.4856 2759TIP3 OH264850 7.626 3.939 0.373 0.5636 0.3507 0.2756 2759TIP3 H164851 7.658 3.885 0.445 2.6011 0.5726 -0.4008 2759TIP3 H264852 7.698 3.943 0.311 0.9565 4.5546 0.6720 2760TIP3 OH264853 4.556 1.704 9.580 -0.4668 -0.2232 -0.4965 2760TIP3 H164854 4.548 1.797 9.601 -1.6726 -0.3156 -0.5051 2760TIP3 H264855 4.622 1.700 9.511 -0.0139 0.5662 -0.1160 2761TIP3 OH264856 9.852 2.116 9.897 0.2353 -0.2092 0.3564 2761TIP3 H164857 9.762 2.141 9.877 0.3076 -0.7707 -0.7365 2761TIP3 H264858 9.905 2.190 9.866 0.1199 0.4437 1.6589 2762TIP3 OH264859 1.764 5.251 9.382 -0.0747 -0.5173 -0.2060 2762TIP3 H164860 1.844 5.303 9.393 -0.4223 0.0602 -0.3506 2762TIP3 H264861 1.715 5.266 9.462 0.1491 -1.2121 0.0647 2763TIP3 OH264862 8.694 5.073 12.912 0.0527 -0.3876 0.0692 2763TIP3 H164863 8.626 5.043 12.972 -0.7604 -1.1997 -1.1927 2763TIP3 H264864 8.668 5.038 12.827 -0.2510 2.7988 -1.3054 2764TIP3 OH264865 4.695 0.127 8.624 -0.9666 0.1458 -0.3144 2764TIP3 H164866 4.634 0.055 8.640 0.4283 -1.2852 -1.2661 2764TIP3 H264867 4.764 0.115 8.689 -1.0486 1.0201 -0.0560 2765TIP3 OH264868 7.138 11.462 3.468 -0.0454 -0.0842 -0.0921 2765TIP3 H164869 7.099 11.375 3.478 -2.6408 0.8798 -1.0530 2765TIP3 H264870 7.063 11.522 3.467 1.6611 2.2003 0.6138 2766TIP3 OH264871 0.926 3.591 10.037 -0.0265 -0.4467 -0.5820 2766TIP3 H164872 0.974 3.519 10.077 1.4868 0.9663 0.2278 2766TIP3 H264873 0.931 3.662 10.101 -0.5024 0.7546 -1.8311 2767TIP3 OH264874 6.986 8.503 1.343 -0.1859 0.1518 -0.8680 2767TIP3 H164875 6.931 8.532 1.415 -1.3583 -1.4498 -1.0478 2767TIP3 H264876 7.073 8.493 1.381 0.0519 2.7609 -0.5813 2768TIP3 OH264877 9.037 5.193 12.091 0.4214 0.5087 -0.0729 2768TIP3 H164878 8.971 5.234 12.147 1.5474 -1.4613 2.9161 2768TIP3 H264879 9.056 5.259 12.025 -2.5444 2.1620 0.5301 2769TIP3 OH264880 9.571 3.634 9.576 0.0239 0.2005 0.3130 2769TIP3 H164881 9.644 3.671 9.626 0.8311 0.1855 -0.8275 2769TIP3 H264882 9.594 3.541 9.565 -0.5584 0.0119 0.6178 2770TIP3 OH264883 11.342 10.330 1.462 0.0108 -0.8518 -0.3203 2770TIP3 H164884 11.399 10.362 1.391 1.4324 -0.2993 1.0078 2770TIP3 H264885 11.403 10.294 1.526 -1.0398 0.5868 1.5821 2771TIP3 OH264886 2.924 3.390 10.759 0.1771 0.0744 0.1978 2771TIP3 H164887 2.868 3.329 10.806 1.0013 -0.2958 0.7212 2771TIP3 H264888 2.879 3.474 10.765 -0.6891 -0.3598 -0.0501 2772TIP3 OH264889 9.488 9.986 9.598 -0.0537 0.4399 0.4201 2772TIP3 H164890 9.521 10.027 9.518 -0.8970 -1.3479 -0.9108 2772TIP3 H264891 9.556 9.922 9.622 -0.0720 0.5602 0.7965 2773TIP3 OH264892 8.654 2.901 11.041 0.0549 -0.8606 0.2422 2773TIP3 H164893 8.681 2.969 10.980 0.8923 0.9536 2.5189 2773TIP3 H264894 8.732 2.846 11.052 -0.1136 -1.2241 -0.3057 2774TIP3 OH264895 0.900 0.667 2.745 0.2370 0.2357 0.3717 2774TIP3 H164896 0.872 0.752 2.709 -1.4904 0.8018 2.8053 2774TIP3 H264897 0.858 0.663 2.831 1.8713 -2.2606 1.1353 2775TIP3 OH264898 7.192 7.633 9.104 -0.4870 -0.3248 -0.4579 2775TIP3 H164899 7.111 7.594 9.072 0.8383 -3.3224 -0.5212 2775TIP3 H264900 7.258 7.606 9.040 1.0542 -0.4720 1.1241 2776TIP3 OH264901 8.842 8.566 11.283 0.0661 0.3948 -0.1967 2776TIP3 H164902 8.850 8.483 11.236 -0.0881 0.1573 0.1907 2776TIP3 H264903 8.760 8.557 11.332 -1.2231 1.6976 -2.0086 2777TIP3 OH264904 6.457 0.007 9.629 -0.1688 0.1509 -0.1025 2777TIP3 H164905 6.549 -0.016 9.613 0.0205 -0.5506 1.7329 2777TIP3 H264906 6.461 0.086 9.682 -0.7450 1.9234 -2.5336 2778TIP3 OH264907 8.275 6.350 10.935 -0.5685 0.8532 0.3908 2778TIP3 H164908 8.223 6.347 11.015 0.3470 0.7614 0.9962 2778TIP3 H264909 8.362 6.375 10.964 0.0239 -0.1559 -0.4620 2779TIP3 OH264910 2.606 10.803 13.416 -0.0931 -0.2477 0.5076 2779TIP3 H164911 2.617 10.893 13.386 -0.9642 -0.6113 -0.9962 2779TIP3 H264912 2.694 10.775 13.442 0.2245 0.9459 0.7492 2780TIP3 OH264913 8.207 7.050 11.713 -0.3709 0.1785 0.4337 2780TIP3 H164914 8.133 7.049 11.652 -0.5138 -1.5072 0.5799 2780TIP3 H264915 8.270 6.989 11.675 0.0499 0.0194 1.3609 2781TIP3 OH264916 10.860 3.449 4.319 0.0493 -0.1122 -0.3436 2781TIP3 H164917 10.899 3.494 4.244 -1.9573 -0.5911 -1.7774 2781TIP3 H264918 10.814 3.518 4.367 0.0026 -0.0492 -0.4776 2782TIP3 OH264919 0.254 7.033 9.272 0.4863 -0.0533 0.3025 2782TIP3 H164920 0.281 7.116 9.312 -0.1372 -0.3428 1.3703 2782TIP3 H264921 0.215 6.984 9.344 1.6338 -1.6391 -0.1009 2783TIP3 OH264922 6.262 5.153 10.812 0.3001 0.2404 -0.2736 2783TIP3 H164923 6.349 5.116 10.824 0.2731 0.3125 0.1830 2783TIP3 H264924 6.244 5.198 10.895 -0.0541 0.4655 -0.4698 2784TIP3 OH264925 8.871 10.969 10.788 1.2533 0.3505 -0.1587 2784TIP3 H164926 8.870 11.005 10.700 1.1080 -0.1317 -0.3600 2784TIP3 H264927 8.905 10.880 10.777 0.0332 -0.1703 0.0872 2785TIP3 OH264928 2.332 9.419 10.447 -0.3905 0.0003 0.1265 2785TIP3 H164929 2.317 9.509 10.477 -2.7436 0.5396 -2.2301 2785TIP3 H264930 2.317 9.364 10.523 -1.5967 1.4844 1.0017 2786TIP3 OH264931 9.589 2.070 8.777 0.7813 -0.0524 -0.5233 2786TIP3 H164932 9.569 1.983 8.744 0.8194 0.0501 -0.8230 2786TIP3 H264933 9.678 2.063 8.810 1.3674 0.2477 -1.9357 2787TIP3 OH264934 6.124 3.463 11.596 -0.2824 -0.2677 -0.5981 2787TIP3 H164935 6.209 3.507 11.597 -0.8683 1.0786 -2.7591 2787TIP3 H264936 6.137 3.387 11.539 -0.1870 -0.8931 0.2411 2788TIP3 OH264937 7.449 0.539 12.205 0.5959 -0.0015 0.7139 2788TIP3 H164938 7.519 0.474 12.199 1.1755 0.7311 -1.4714 2788TIP3 H264939 7.373 0.490 12.235 1.4810 -1.2843 0.9377 2789TIP3 OH264940 2.311 7.309 8.378 0.2381 -0.2880 -0.4604 2789TIP3 H164941 2.393 7.358 8.373 0.5968 -0.9636 -1.4573 2789TIP3 H264942 2.246 7.369 8.340 0.4287 -0.0814 -0.4661 2790TIP3 OH264943 7.492 1.986 10.471 0.4788 -0.3594 0.4783 2790TIP3 H164944 7.475 2.063 10.417 0.4280 -1.0401 -0.5020 2790TIP3 H264945 7.545 1.929 10.415 -1.5462 -2.1299 0.2349 2791TIP3 OH264946 7.631 0.539 9.550 -0.0835 0.1081 -0.1713 2791TIP3 H164947 7.620 0.447 9.577 -2.1207 0.1141 -0.8071 2791TIP3 H264948 7.712 0.539 9.499 1.5309 -0.7314 2.2035 2792TIP3 OH264949 7.287 1.056 13.543 -0.2589 0.4694 0.3338 2792TIP3 H164950 7.259 0.969 13.513 -3.1015 0.6647 2.1268 2792TIP3 H264951 7.370 1.039 13.588 -0.0560 -1.0663 -0.5428 2793TIP3 OH264952 10.323 2.520 12.306 0.1040 -0.0237 0.4289 2793TIP3 H164953 10.371 2.447 12.268 0.0795 0.6356 -0.9222 2793TIP3 H264954 10.248 2.480 12.349 0.3415 -0.8260 0.1095 2794TIP3 OH264955 5.642 0.941 10.931 0.3296 -0.5921 -0.4691 2794TIP3 H164956 5.614 0.993 10.856 -1.2091 -1.9679 -0.9035 2794TIP3 H264957 5.667 1.006 10.997 1.7022 0.6503 -2.1080 2795TIP3 OH264958 3.355 0.829 0.975 -0.1252 -0.7381 0.2949 2795TIP3 H164959 3.439 0.859 1.010 -0.9564 -0.0083 1.7249 2795TIP3 H264960 3.337 0.748 1.022 -2.0256 1.0674 2.9253 2796TIP3 OH264961 8.144 3.480 9.512 0.1930 -0.3210 -0.0225 2796TIP3 H164962 8.186 3.564 9.495 0.5905 -0.5316 -0.0926 2796TIP3 H264963 8.052 3.501 9.523 0.2990 0.1320 0.0145 2797TIP3 OH264964 6.868 4.746 10.358 -0.1281 0.3505 -0.0365 2797TIP3 H164965 6.844 4.767 10.448 1.9394 0.2802 0.5796 2797TIP3 H264966 6.874 4.651 10.357 -0.4758 0.3314 -0.3425 2798TIP3 OH264967 5.775 11.304 12.712 -0.2158 -0.4183 -0.0798 2798TIP3 H164968 5.843 11.273 12.652 -0.4329 -0.1116 -0.4885 2798TIP3 H264969 5.791 11.256 12.793 0.2344 -0.6524 -0.3039 2799TIP3 OH264970 9.140 0.879 8.958 -0.4637 -0.3857 -0.4450 2799TIP3 H164971 9.112 0.911 8.872 -0.6152 -1.0698 -0.6574 2799TIP3 H264972 9.086 0.802 8.974 0.5754 -1.1290 -0.3962 2800TIP3 OH264973 6.749 6.326 4.184 -0.1399 0.1355 0.3158 2800TIP3 H164974 6.778 6.256 4.125 -0.1164 -0.7452 1.3289 2800TIP3 H264975 6.800 6.313 4.264 -0.6535 0.8721 0.7812 2801TIP3 OH264976 8.335 0.750 9.507 0.9500 0.2726 0.1478 2801TIP3 H164977 8.424 0.744 9.541 1.1611 0.7575 -0.3095 2801TIP3 H264978 8.287 0.799 9.574 1.1146 0.3209 0.2313 2802TIP3 OH264979 10.853 11.264 9.290 -0.1954 -0.3762 -0.0815 2802TIP3 H164980 10.843 11.266 9.195 -0.4176 -0.3476 -0.0593 2802TIP3 H264981 10.763 11.265 9.323 -0.2781 -3.3455 0.0714 2803TIP3 OH264982 6.448 10.935 2.542 0.6418 0.5049 0.2285 2803TIP3 H164983 6.376 10.992 2.571 0.6967 1.0242 -0.6207 2803TIP3 H264984 6.408 10.850 2.527 -0.2099 1.2124 -1.9601 2804TIP3 OH264985 4.408 7.318 10.149 0.4806 -0.5349 0.1267 2804TIP3 H164986 4.350 7.394 10.149 3.2326 1.7547 0.8253 2804TIP3 H264987 4.404 7.284 10.060 1.2924 2.2784 -1.0990 2805TIP3 OH264988 8.639 6.978 2.664 -0.0206 -0.3169 0.8683 2805TIP3 H164989 8.558 6.933 2.689 -0.4585 0.6511 1.2738 2805TIP3 H264990 8.633 6.986 2.569 -0.3863 -0.2970 0.8899 2806TIP3 OH264991 0.686 7.792 9.201 -0.5204 -0.1953 -0.5238 2806TIP3 H164992 0.742 7.816 9.127 -0.3302 0.6108 -0.1303 2806TIP3 H264993 0.719 7.845 9.273 -0.1952 -1.5468 0.3471 2807TIP3 OH264994 8.935 3.013 3.890 -0.6419 0.1370 0.3580 2807TIP3 H164995 9.022 3.017 3.850 -0.9099 -0.2172 -0.2874 2807TIP3 H264996 8.914 3.103 3.912 0.7243 0.0333 2.4027 2808TIP3 OH264997 5.096 2.586 11.970 -0.0631 -0.2047 -0.0064 2808TIP3 H164998 5.163 2.574 12.037 -1.5665 -1.8132 1.2903 2808TIP3 H264999 5.106 2.510 11.913 -0.1958 0.0524 -0.3790 2809TIP3 OH265000 0.062 4.309 3.039 -0.3404 0.1394 -0.1747 2809TIP3 H165001 0.029 4.397 3.058 -0.1817 0.0855 0.3618 2809TIP3 H265002 -0.017 4.255 3.033 -0.5437 0.5432 -1.8248 2810TIP3 OH265003 4.675 4.287 11.754 -0.4013 -0.7013 0.4776 2810TIP3 H165004 4.646 4.300 11.664 3.4475 0.7220 -0.7421 2810TIP3 H265005 4.663 4.372 11.796 1.2318 -0.2644 0.1267 2811TIP3 OH265006 7.477 5.052 9.905 -0.0287 0.0942 -0.0040 2811TIP3 H165007 7.515 5.063 9.818 0.0233 -1.1626 -0.1544 2811TIP3 H265008 7.498 4.962 9.929 -0.6707 0.2037 1.0092 2812TIP3 OH265009 7.888 4.353 9.933 0.7719 -0.4610 0.6987 2812TIP3 H165010 7.855 4.411 9.866 -0.8518 0.3455 2.1228 2812TIP3 H265011 7.983 4.354 9.921 0.5052 -1.0052 -2.0376 2813TIP3 OH265012 8.885 1.821 12.848 0.2794 0.2470 -0.1702 2813TIP3 H165013 8.980 1.811 12.854 0.2546 -0.4777 -0.8246 2813TIP3 H265014 8.870 1.915 12.851 0.9934 0.3549 0.1965 2814TIP3 OH265015 11.425 8.575 3.236 -0.1816 -0.4053 -0.2227 2814TIP3 H165016 11.391 8.486 3.236 2.5232 -1.5794 1.7965 2814TIP3 H265017 11.434 8.596 3.329 0.5477 1.4492 -0.6759 2815TIP3 OH265018 8.906 1.951 8.955 -0.5195 0.1573 -0.0795 2815TIP3 H165019 8.922 2.018 8.888 1.1787 -0.6554 -0.5325 2815TIP3 H265020 8.942 1.871 8.918 -1.6877 -0.8267 0.8476 2816TIP3 OH265021 4.491 10.450 10.791 -0.0389 0.4206 -0.3484 2816TIP3 H165022 4.434 10.373 10.794 -1.1577 1.2519 0.5094 2816TIP3 H265023 4.573 10.420 10.831 -0.6856 -0.1578 0.5787 2817TIP3 OH265024 5.177 0.877 9.579 0.4494 -0.1256 -0.2845 2817TIP3 H165025 5.260 0.916 9.552 -0.2616 1.7568 0.0904 2817TIP3 H265026 5.131 0.858 9.496 0.8319 -0.2118 -0.4779 2818TIP3 OH265027 8.040 3.859 3.227 -0.4322 -0.5155 0.2727 2818TIP3 H165028 7.986 3.938 3.228 -1.8092 -1.3285 3.4468 2818TIP3 H265029 8.123 3.886 3.267 0.0239 -0.1908 -0.8523 2819TIP3 OH265030 3.655 4.207 9.679 0.4043 0.4017 -0.2249 2819TIP3 H165031 3.679 4.295 9.708 1.4405 -0.2232 0.9054 2819TIP3 H265032 3.715 4.189 9.606 -0.4981 0.9965 -1.1466 2820TIP3 OH265033 0.222 8.373 9.524 0.0235 0.0465 0.0908 2820TIP3 H165034 0.155 8.325 9.477 0.1453 -0.4083 0.3793 2820TIP3 H265035 0.257 8.311 9.588 1.3570 -0.0171 -0.6530 2821TIP3 OH265036 4.808 1.923 9.502 0.1510 -0.0083 -0.6948 2821TIP3 H165037 4.827 1.898 9.592 1.0209 0.6504 -0.6891 2821TIP3 H265038 4.800 1.839 9.456 -1.3012 -0.3807 0.1744 2822TIP3 OH265039 7.510 1.902 13.422 0.6146 -0.0181 -0.7476 2822TIP3 H165040 7.474 1.981 13.461 0.0137 -1.0487 0.9130 2822TIP3 H265041 7.586 1.932 13.372 1.2107 1.4464 0.9484 2823TIP3 OH265042 9.811 5.388 13.276 -0.3563 -0.0194 -0.2814 2823TIP3 H165043 9.778 5.302 13.251 -0.5155 -0.1155 0.2564 2823TIP3 H265044 9.781 5.400 13.366 1.2341 -0.2076 0.3025 2824TIP3 OH265045 1.144 3.994 9.547 0.3277 -0.9068 -0.6405 2824TIP3 H165046 1.162 4.066 9.607 -1.4076 -0.4104 -0.6674 2824TIP3 H265047 1.167 3.915 9.597 -2.5583 -0.6199 1.3762 2825TIP3 OH265048 7.593 6.394 9.333 0.1563 0.4212 0.1418 2825TIP3 H165049 7.505 6.358 9.322 0.7221 -0.4407 -2.2133 2825TIP3 H265050 7.639 6.327 9.384 0.4557 -1.0945 -1.9528 2826TIP3 OH265051 6.356 2.078 9.184 -0.0586 -0.4943 -0.3633 2826TIP3 H165052 6.337 2.085 9.090 1.2969 -0.4248 -0.6580 2826TIP3 H265053 6.339 2.166 9.218 2.3870 0.3814 -1.1757 2827TIP3 OH265054 6.158 9.055 10.065 0.6022 -0.3771 0.9265 2827TIP3 H165055 6.152 8.968 10.104 1.6442 0.0446 2.1149 2827TIP3 H265056 6.239 9.092 10.101 0.1123 1.1418 0.5618 2828TIP3 OH265057 5.301 0.143 11.896 0.5738 0.4672 -0.0230 2828TIP3 H165058 5.224 0.184 11.857 -1.4211 -2.0156 0.9443 2828TIP3 H265059 5.290 0.157 11.990 1.3622 0.1699 0.1158 2829TIP3 OH265060 2.691 8.175 0.917 0.2504 0.1931 -0.2875 2829TIP3 H165061 2.697 8.084 0.945 3.3930 0.7905 1.4598 2829TIP3 H265062 2.654 8.171 0.829 -3.9205 -2.3295 1.2369 2830TIP3 OH265063 9.167 1.301 9.811 -0.0678 0.2550 0.1023 2830TIP3 H165064 9.192 1.286 9.720 0.8723 -0.0616 0.3971 2830TIP3 H265065 9.132 1.390 9.812 0.3501 0.4339 -0.4841 2831TIP3 OH265066 0.728 5.849 11.927 -0.1176 0.6610 -0.5416 2831TIP3 H165067 0.773 5.926 11.892 -1.1157 0.3392 -2.6789 2831TIP3 H265068 0.642 5.850 11.886 -1.6205 0.4752 2.3595 2832TIP3 OH265069 10.249 10.285 9.418 -0.0869 -0.3210 -0.0070 2832TIP3 H165070 10.182 10.217 9.424 -0.2723 -0.0776 0.7166 2832TIP3 H265071 10.304 10.272 9.495 -0.3166 0.5525 0.3058 2833TIP3 OH265072 7.491 3.218 2.203 -0.5849 0.1267 0.2524 2833TIP3 H165073 7.426 3.256 2.144 -1.1000 -1.0970 -0.0076 2833TIP3 H265074 7.465 3.126 2.212 0.1876 -0.0114 1.4247 2834TIP3 OH265075 4.558 3.948 10.403 -0.3500 0.2721 0.3495 2834TIP3 H165076 4.472 3.985 10.382 0.4633 2.2376 0.2614 2834TIP3 H265077 4.565 3.955 10.498 -0.3522 -0.0263 0.3707 2835TIP3 OH265078 6.030 2.361 11.416 -0.0274 -0.6245 0.1060 2835TIP3 H165079 6.098 2.322 11.470 -1.9218 -2.3049 1.4186 2835TIP3 H265080 6.046 2.327 11.328 3.0394 2.0615 -0.5675 2836TIP3 OH265081 11.435 10.393 13.198 0.3468 -0.1872 -0.2457 2836TIP3 H165082 11.471 10.323 13.144 0.7448 0.6271 -1.0840 2836TIP3 H265083 11.382 10.445 13.137 -0.8593 -0.3844 0.5964 2837TIP3 OH265084 6.925 0.407 10.061 0.0879 -0.4300 -0.2314 2837TIP3 H165085 7.010 0.381 10.025 -0.2175 1.3041 -2.4485 2837TIP3 H265086 6.941 0.494 10.097 -0.6217 -0.2975 -0.2294 2838TIP3 OH265087 0.885 7.019 9.539 0.4082 0.3912 -0.3767 2838TIP3 H165088 0.916 7.077 9.469 -1.2510 0.7366 -0.8703 2838TIP3 H265089 0.805 6.979 9.503 0.0041 -0.0834 1.0061 2839TIP3 OH265090 4.008 5.573 10.745 0.1028 -0.4238 0.2909 2839TIP3 H165091 4.079 5.629 10.776 1.0908 -1.3522 -0.2355 2839TIP3 H265092 3.929 5.609 10.786 0.7073 1.3145 0.0026 2840TIP3 OH265093 2.442 4.540 12.175 -0.1991 0.0211 0.0525 2840TIP3 H165094 2.433 4.530 12.270 0.7627 0.4613 0.2011 2840TIP3 H265095 2.364 4.497 12.139 -0.8206 0.2629 1.0586 2841TIP3 OH265096 1.812 6.936 9.968 0.4875 -0.1119 0.1789 2841TIP3 H165097 1.745 6.937 9.899 1.4797 2.9482 -0.8954 2841TIP3 H265098 1.830 6.843 9.982 -1.9980 -0.9436 -1.4391 2842TIP3 OH265099 7.210 4.809 10.962 0.5975 -0.3702 -0.7737 2842TIP3 H165100 7.301 4.836 10.955 0.8504 -0.9798 0.0928 2842TIP3 H265101 7.204 4.729 10.909 0.8575 -1.0089 0.1452 2843TIP3 OH265102 1.751 4.459 0.269 -0.3138 -0.3188 0.3786 2843TIP3 H165103 1.693 4.424 0.200 -0.8400 -0.6538 0.9749 2843TIP3 H265104 1.696 4.460 0.347 0.8907 -2.0169 1.3010 2844TIP3 OH265105 8.693 0.629 13.649 -0.5592 0.4173 0.1920 2844TIP3 H165106 8.716 0.690 13.579 -1.2645 -2.3252 -2.6330 2844TIP3 H265107 8.775 0.583 13.667 -0.6526 0.2952 0.3018 2845TIP3 OH265108 5.045 0.333 9.555 -0.2153 0.0001 -0.2815 2845TIP3 H165109 5.060 0.424 9.529 0.1089 0.5324 1.6194 2845TIP3 H265110 5.116 0.313 9.615 -1.4450 -0.8147 0.9656 2846TIP3 OH265111 6.456 10.206 12.595 -0.3617 -0.4638 -0.0932 2846TIP3 H165112 6.506 10.129 12.624 -0.0958 0.3334 1.7204 2846TIP3 H265113 6.522 10.274 12.584 -0.8814 0.2956 1.2434 2847TIP3 OH265114 7.204 1.902 9.852 0.2791 0.0696 0.7432 2847TIP3 H165115 7.203 1.992 9.820 -1.1578 -0.9322 -2.5096 2847TIP3 H265116 7.175 1.909 9.943 0.0060 2.8576 0.5454 2848TIP3 OH265117 2.547 9.220 2.567 0.4788 -0.4144 0.3791 2848TIP3 H165118 2.574 9.135 2.600 0.9024 -0.7314 -0.7441 2848TIP3 H265119 2.607 9.238 2.495 -1.9375 -0.9362 -1.9238 2849TIP3 OH265120 9.166 6.330 8.999 0.0256 -0.2117 0.5404 2849TIP3 H165121 9.236 6.269 8.979 -1.6515 -1.6810 -1.2157 2849TIP3 H265122 9.180 6.403 8.939 -1.0067 -1.4225 -1.2593 2850TIP3 OH265123 0.098 2.262 10.026 0.7180 0.3268 0.2978 2850TIP3 H165124 0.013 2.303 10.009 1.0684 0.8510 -0.2565 2850TIP3 H265125 0.098 2.183 9.972 0.4708 0.1645 0.5309 2851TIP3 OH265126 10.705 10.952 13.362 -0.2459 -0.5342 0.1074 2851TIP3 H165127 10.753 10.970 13.443 0.0246 -0.4352 -0.0709 2851TIP3 H265128 10.738 10.867 13.333 -0.2074 -0.4858 0.0075 2852TIP3 OH265129 7.338 3.116 0.482 -0.4569 -0.5584 -0.1294 2852TIP3 H165130 7.428 3.085 0.474 -0.6433 -1.2271 0.2939 2852TIP3 H265131 7.332 3.190 0.421 0.6498 0.1232 0.5572 2853TIP3 OH265132 9.241 7.201 8.290 -0.5085 -0.2232 -0.2726 2853TIP3 H165133 9.238 7.261 8.216 1.6034 -0.3499 -0.5153 2853TIP3 H265134 9.275 7.255 8.362 -2.1005 -0.2200 0.5388 2854TIP3 OH265135 8.609 2.003 10.406 0.5997 0.3342 0.0196 2854TIP3 H165136 8.649 2.006 10.492 0.2830 -0.3820 0.1952 2854TIP3 H265137 8.536 2.066 10.412 1.7944 1.8224 -0.3813 2855TIP3 OH265138 2.333 3.666 9.340 0.2815 -0.2388 -0.2643 2855TIP3 H165139 2.396 3.594 9.348 -0.7648 -0.9884 2.1135 2855TIP3 H265140 2.362 3.730 9.405 -0.5613 0.0864 -0.2028 2856TIP3 OH265141 10.694 3.526 10.657 0.1783 -0.2929 0.2974 2856TIP3 H165142 10.741 3.482 10.727 -0.1052 -0.1653 0.5723 2856TIP3 H265143 10.701 3.468 10.581 0.7847 -0.2667 0.3329 2857TIP3 OH265144 11.580 10.028 10.104 -0.2391 0.0913 0.1407 2857TIP3 H165145 11.600 9.960 10.169 -1.1367 -0.9351 -0.6053 2857TIP3 H265146 11.498 9.999 10.064 0.5393 0.3899 -1.8216 2858TIP3 OH265147 2.777 4.053 9.071 -0.0729 -0.1111 -0.2203 2858TIP3 H165148 2.732 4.109 9.134 1.6066 0.5168 0.4709 2858TIP3 H265149 2.740 4.077 8.986 -0.5308 0.8778 0.2528 2859TIP3 OH265150 10.210 0.796 1.441 0.5524 -0.5059 0.3420 2859TIP3 H165151 10.151 0.743 1.494 -0.2118 -0.5349 -0.5124 2859TIP3 H265152 10.172 0.884 1.444 1.4887 -0.1058 1.2728 2860TIP3 OH265153 9.778 10.084 1.373 0.2461 -0.8926 0.7487 2860TIP3 H165154 9.798 10.085 1.466 1.4982 -0.1918 0.4882 2860TIP3 H265155 9.820 10.162 1.338 -0.5924 -0.8949 -0.3360 2861TIP3 OH265156 5.606 4.807 13.373 0.0203 0.2089 -0.2331 2861TIP3 H165157 5.670 4.803 13.302 0.3554 -3.3272 0.0754 2861TIP3 H265158 5.531 4.757 13.341 -1.5295 1.9681 0.4583 2862TIP3 OH265159 8.092 3.091 9.834 -0.3909 0.2473 0.2317 2862TIP3 H165160 8.044 3.173 9.844 -0.4735 0.2991 -0.5086 2862TIP3 H265161 8.067 3.059 9.747 -0.0042 -0.3291 0.3238 2863TIP3 OH265162 5.521 4.558 10.568 -0.4766 -0.6102 0.1758 2863TIP3 H165163 5.579 4.623 10.606 -1.0278 -0.7755 1.3497 2863TIP3 H265164 5.444 4.608 10.539 0.0827 -0.4386 -1.0648 2864TIP3 OH265165 5.697 1.889 10.418 -0.1155 -0.2757 -0.8867 2864TIP3 H165166 5.751 1.897 10.497 -4.6573 -0.0970 2.6790 2864TIP3 H265167 5.681 1.795 10.409 -0.9478 -0.1925 -0.4364 2865TIP3 OH265168 10.338 2.806 11.913 -0.2546 -0.5964 -0.3067 2865TIP3 H165169 10.269 2.856 11.870 0.4279 -0.3796 -1.1647 2865TIP3 H265170 10.318 2.814 12.007 -0.1819 1.2762 -0.4068 2866TIP3 OH265171 5.207 3.000 8.791 -0.1969 0.3822 -0.0252 2866TIP3 H165172 5.242 2.914 8.767 0.9952 1.2939 -1.7313 2866TIP3 H265173 5.113 2.993 8.775 -0.6690 -1.4711 2.6870 2867TIP3 OH265174 4.094 4.460 9.262 -0.6627 -0.1347 -0.1754 2867TIP3 H165175 4.166 4.475 9.201 -0.3578 -1.4927 -0.1949 2867TIP3 H265176 4.023 4.426 9.207 -0.4067 -1.3107 0.1958 2868TIP3 OH265177 6.295 0.976 1.867 0.3702 0.3665 -0.4118 2868TIP3 H165178 6.368 0.926 1.904 -0.1827 -0.7382 -0.8011 2868TIP3 H265179 6.280 0.938 1.781 -0.2513 1.0180 -0.6025 2869TIP3 OH265180 0.700 2.858 9.354 0.2420 0.4266 0.5691 2869TIP3 H165181 0.781 2.836 9.306 -1.1048 1.0151 -2.1821 2869TIP3 H265182 0.689 2.951 9.340 -1.0440 0.3050 0.6990 2870TIP3 OH265183 3.675 0.621 12.010 -0.5711 0.5371 -0.2120 2870TIP3 H165184 3.746 0.559 11.995 -1.1013 -0.1362 0.0396 2870TIP3 H265185 3.715 0.693 12.059 -0.1190 0.0515 0.1367 2871TIP3 OH265186 3.545 0.055 2.253 0.3166 0.2340 -0.0881 2871TIP3 H165187 3.604 -0.019 2.238 -0.4230 -0.6461 1.1431 2871TIP3 H265188 3.538 0.098 2.168 1.4327 -0.6004 -0.6325 2872TIP3 OH265189 10.776 10.976 8.319 0.2345 -0.2693 0.0553 2872TIP3 H165190 10.699 10.971 8.376 1.1647 -0.2696 1.3598 2872TIP3 H265191 10.752 10.924 8.242 -0.3179 -2.0461 1.3430 2873TIP3 OH265192 9.583 6.080 0.127 0.0806 0.0425 -0.2645 2873TIP3 H165193 9.489 6.061 0.124 0.0659 0.1902 -0.8727 2873TIP3 H265194 9.593 6.159 0.075 0.3087 1.0390 1.2186 2874TIP3 OH265195 10.055 11.271 12.845 -0.3908 0.1295 -0.0832 2874TIP3 H165196 9.968 11.303 12.822 0.3326 1.3320 -1.2794 2874TIP3 H265197 10.072 11.309 12.931 -0.0145 2.1034 -0.9894 2875TIP3 OH265198 6.081 1.048 13.246 0.5829 0.0221 -0.3064 2875TIP3 H165199 5.991 1.080 13.258 0.8851 0.3929 1.0593 2875TIP3 H265200 6.104 1.008 13.329 0.2213 -3.9229 -1.8775 2876TIP3 OH265201 9.592 10.597 12.029 0.7415 -0.5214 0.2409 2876TIP3 H165202 9.526 10.629 11.967 2.3830 0.1467 -1.2187 2876TIP3 H265203 9.676 10.622 11.991 1.9212 -2.2756 1.5130 2877TIP3 OH265204 8.362 9.873 12.215 -0.1571 -0.0191 -0.0420 2877TIP3 H165205 8.453 9.897 12.233 -0.1238 -1.3156 1.8433 2877TIP3 H265206 8.367 9.816 12.138 0.5519 0.3489 -0.2806 2878TIP3 OH265207 2.215 7.031 10.163 0.0944 -0.1898 -0.2568 2878TIP3 H165208 2.250 6.947 10.131 -3.1382 -1.2342 -1.3998 2878TIP3 H265209 2.238 7.094 10.095 1.3609 -0.3812 -0.0405 2879TIP3 OH265210 8.418 6.962 12.505 0.1499 -0.2962 -0.1445 2879TIP3 H165211 8.398 6.935 12.595 2.5427 -1.6253 0.0756 2879TIP3 H265212 8.483 6.898 12.475 0.3310 0.8455 -2.3966 2880TIP3 OH265213 5.050 3.372 9.687 0.4806 -0.1159 -0.6953 2880TIP3 H165214 5.015 3.314 9.619 -1.3320 0.7212 -0.5340 2880TIP3 H265215 5.034 3.460 9.654 1.8857 0.3194 -0.2883 2881TIP3 OH265216 5.350 9.520 11.853 -0.1089 -0.2454 -0.1113 2881TIP3 H165217 5.348 9.565 11.938 -1.9096 -0.8143 0.1870 2881TIP3 H265218 5.258 9.514 11.827 0.4482 0.8558 -2.6337 2882TIP3 OH265219 7.668 5.140 11.049 0.2650 -0.3130 0.1858 2882TIP3 H165220 7.582 5.179 11.062 1.1551 1.6348 0.5620 2882TIP3 H265221 7.656 5.047 11.071 -1.7170 -0.0893 0.1967 2883TIP3 OH265222 2.224 11.129 11.021 -0.1510 -0.2419 -0.3866 2883TIP3 H165223 2.255 11.039 11.021 -0.7109 -0.4530 -1.6299 2883TIP3 H265224 2.163 11.133 11.095 0.7278 -0.5518 0.3791 2884TIP3 OH265225 3.826 7.003 12.325 -0.2672 0.2398 -0.1130 2884TIP3 H165226 3.885 7.071 12.292 -0.4449 0.3144 -0.2764 2884TIP3 H265227 3.740 7.028 12.291 -0.0325 -1.1419 -1.8436 2885TIP3 OH265228 10.578 3.360 9.586 0.1779 0.1072 -0.3254 2885TIP3 H165229 10.587 3.266 9.601 -1.4677 0.0132 0.3164 2885TIP3 H265230 10.574 3.369 9.491 -0.6404 -0.6017 -0.3708 2886TIP3 OH265231 10.180 5.639 1.442 -0.2359 0.7211 -0.1222 2886TIP3 H165232 10.113 5.651 1.374 -1.2838 -0.6327 0.6113 2886TIP3 H265233 10.136 5.663 1.523 0.5267 0.8535 0.2598 2887TIP3 OH265234 0.955 7.549 10.458 -0.0239 -0.6459 0.0705 2887TIP3 H165235 0.913 7.632 10.481 0.6003 -0.0025 -1.0095 2887TIP3 H265236 1.046 7.560 10.483 -0.2351 -1.5911 1.3083 2888TIP3 OH265237 8.689 3.177 12.596 0.2437 -0.1632 -0.0031 2888TIP3 H165238 8.606 3.141 12.627 -1.0876 1.5132 -1.4223 2888TIP3 H265239 8.712 3.245 12.659 -0.0717 0.1653 -0.2445 2889TIP3 OH265240 0.920 1.207 10.493 -0.5985 -0.5985 0.3710 2889TIP3 H165241 0.988 1.224 10.558 1.7790 -1.9745 -1.5537 2889TIP3 H265242 0.849 1.166 10.542 0.4765 -0.2698 2.2951 2890TIP3 OH265243 1.803 9.781 10.494 -0.1355 0.3877 -0.5573 2890TIP3 H165244 1.718 9.757 10.530 0.5483 -1.6278 -0.1372 2890TIP3 H265245 1.853 9.811 10.570 -0.3269 1.1708 -0.7345 2891TIP3 OH265246 7.115 7.082 10.429 -0.3357 -0.1714 0.1643 2891TIP3 H165247 7.028 7.070 10.392 0.1476 -5.7028 -0.0109 2891TIP3 H265248 7.172 7.095 10.353 -0.8051 4.0673 0.3085 2892TIP3 OH265249 6.703 2.911 12.536 -0.0622 -0.7969 0.6572 2892TIP3 H165250 6.741 2.824 12.546 0.1579 -0.7976 -0.1083 2892TIP3 H265251 6.658 2.908 12.451 -1.7826 -0.7928 1.5214 2893TIP3 OH265252 1.413 2.949 9.748 -0.2295 -0.6051 -0.1177 2893TIP3 H165253 1.414 3.037 9.785 -2.3650 0.9114 -3.2071 2893TIP3 H265254 1.505 2.932 9.725 0.2096 0.9301 0.3548 2894TIP3 OH265255 7.984 2.221 11.939 -0.1623 -0.0658 -0.2905 2894TIP3 H165256 7.916 2.255 11.881 1.1272 0.7356 -1.4138 2894TIP3 H265257 8.063 2.268 11.912 0.6814 -0.3600 1.5163 2895TIP3 OH265258 6.345 2.932 2.713 -0.1466 0.5114 -0.2725 2895TIP3 H165259 6.364 2.847 2.753 -1.3098 -0.8981 -2.4856 2895TIP3 H265260 6.426 2.955 2.667 -1.1440 -1.9511 -3.7231 2896TIP3 OH265261 5.881 5.477 9.619 -0.2445 -0.4279 -0.1855 2896TIP3 H165262 5.915 5.461 9.531 1.5936 0.9344 0.2062 2896TIP3 H265263 5.800 5.527 9.605 -0.6920 -1.3704 -1.1008 2897TIP3 OH265264 5.447 6.674 1.625 -0.7132 0.1893 0.3047 2897TIP3 H165265 5.534 6.647 1.654 -0.1108 -0.3046 -1.7738 2897TIP3 H265266 5.413 6.597 1.579 -1.9016 0.6605 0.3740 2898TIP3 OH265267 8.928 2.649 12.954 -0.0511 -0.3661 0.3509 2898TIP3 H165268 8.941 2.743 12.963 1.4716 -0.7095 2.4894 2898TIP3 H265269 8.839 2.640 12.919 0.5933 1.8744 -2.2580 2899TIP3 OH265270 9.382 0.103 11.785 0.0083 -0.4495 -0.1937 2899TIP3 H165271 9.345 0.066 11.705 0.7925 -1.1817 -0.2216 2899TIP3 H265272 9.398 0.195 11.763 -1.0194 -0.3158 -0.4378 2900TIP3 OH265273 0.161 5.235 12.767 -0.1776 0.3991 -0.1033 2900TIP3 H165274 0.148 5.233 12.672 -1.3524 -1.4620 0.0518 2900TIP3 H265275 0.120 5.154 12.799 -2.2744 2.2215 2.2787 2901TIP3 OH265276 4.927 7.839 3.356 0.2478 -0.2653 -0.2039 2901TIP3 H165277 4.881 7.795 3.427 1.2830 0.9949 1.3072 2901TIP3 H265278 4.969 7.768 3.308 1.1364 -1.0464 1.6264 2902TIP3 OH265279 6.436 2.461 11.464 0.1946 -0.0830 -0.2169 2902TIP3 H165280 6.414 2.424 11.378 0.9097 -0.2190 -0.3453 2902TIP3 H265281 6.362 2.436 11.520 -0.8024 0.9232 -1.0439 2903TIP3 OH265282 6.387 1.818 8.823 -0.1386 0.4539 0.2214 2903TIP3 H165283 6.398 1.903 8.865 -0.5726 0.7065 -0.1699 2903TIP3 H265284 6.292 1.809 8.810 0.0128 0.6324 -1.1958 2904TIP3 OH265285 1.656 5.893 12.430 0.0850 -0.0186 0.6166 2904TIP3 H165286 1.714 5.969 12.426 1.1377 -0.5622 3.3127 2904TIP3 H265287 1.632 5.886 12.523 -1.7980 -1.6844 0.0800 2905TIP3 OH265288 10.598 6.082 9.003 0.4508 -0.3785 0.0673 2905TIP3 H165289 10.634 6.049 8.921 0.5135 0.1261 -0.1110 2905TIP3 H265290 10.528 6.140 8.977 1.4627 0.9948 0.3026 2906TIP3 OH265291 5.117 2.562 3.464 -0.4046 0.6152 -0.2176 2906TIP3 H165292 5.180 2.598 3.526 -1.4098 2.2501 -0.0781 2906TIP3 H265293 5.150 2.474 3.443 0.5837 0.4763 1.7213 2907TIP3 OH265294 4.734 2.542 11.415 0.1344 -0.7406 0.2707 2907TIP3 H165295 4.648 2.544 11.458 0.7023 -0.2350 1.4223 2907TIP3 H265296 4.764 2.451 11.426 1.0584 -0.2294 2.6360 2908TIP3 OH265297 3.268 10.400 13.604 0.5674 -0.2042 -0.2529 2908TIP3 H165298 3.244 10.440 13.520 2.1286 0.3480 -0.4662 2908TIP3 H265299 3.206 10.437 13.667 -1.2003 -1.2784 -1.2651 2909TIP3 OH265300 4.624 8.358 9.066 0.0619 0.0852 0.0143 2909TIP3 H165301 4.659 8.434 9.020 2.3266 -2.0232 -2.0133 2909TIP3 H265302 4.551 8.329 9.012 -1.7260 1.4888 1.5269 2910TIP3 OH265303 7.163 1.297 9.129 -0.2139 -0.3377 0.2032 2910TIP3 H165304 7.227 1.281 9.060 -0.0786 1.4151 -0.1243 2910TIP3 H265305 7.135 1.388 9.115 -0.7795 -0.2091 1.9672 2911TIP3 OH265306 0.291 5.333 11.550 0.0762 0.0793 -0.1503 2911TIP3 H165307 0.229 5.315 11.621 -1.3425 1.7868 -0.8725 2911TIP3 H265308 0.280 5.427 11.532 2.6711 0.3777 -0.5472 2912TIP3 OH265309 8.972 1.726 10.240 -0.1760 -0.0763 0.1995 2912TIP3 H165310 8.879 1.707 10.251 -0.3174 1.2551 1.6834 2912TIP3 H265311 9.011 1.704 10.325 0.9024 -0.7356 -0.4467 2913TIP3 OH265312 7.651 11.273 8.822 0.0923 -0.1740 0.0426 2913TIP3 H165313 7.653 11.327 8.744 1.6966 -0.4318 -0.1257 2913TIP3 H265314 7.712 11.315 8.883 -2.8584 1.4053 2.1769 2914TIP3 OH265315 9.384 5.265 11.926 0.3736 0.1291 -0.3232 2914TIP3 H165316 9.363 5.358 11.912 0.0929 0.2446 0.7571 2914TIP3 H265317 9.333 5.219 11.860 2.4507 0.8770 -2.5705 2915TIP3 OH265318 9.775 1.044 11.145 -0.2907 0.1088 -0.1153 2915TIP3 H165319 9.737 0.960 11.116 0.3131 -0.3568 0.4072 2915TIP3 H265320 9.709 1.080 11.205 -1.7577 1.2968 -2.2962 2916TIP3 OH265321 3.390 0.417 11.352 0.2037 -0.6734 -0.2904 2916TIP3 H165322 3.386 0.348 11.286 0.3392 -0.5329 -0.4464 2916TIP3 H265323 3.449 0.383 11.419 0.7294 -0.4708 -0.6476 2917TIP3 OH265324 4.741 10.266 0.483 0.0531 0.3599 -0.4540 2917TIP3 H165325 4.745 10.188 0.428 -0.1371 0.5915 -0.7939 2917TIP3 H265326 4.775 10.336 0.428 -1.2001 0.8168 -0.6653 2918TIP3 OH265327 2.175 2.359 0.152 0.0121 -0.2920 0.4651 2918TIP3 H165328 2.185 2.453 0.137 1.8115 -0.6890 -1.1173 2918TIP3 H265329 2.216 2.343 0.237 0.2970 0.2344 0.4280 2919TIP3 OH265330 10.797 7.156 10.868 -0.7701 0.8912 -0.6679 2919TIP3 H165331 10.875 7.107 10.842 -0.0957 0.2144 2.2760 2919TIP3 H265332 10.731 7.089 10.884 -1.0102 1.2154 -0.2651 2920TIP3 OH265333 1.466 1.703 0.884 -0.4192 -0.2162 -0.0032 2920TIP3 H165334 1.465 1.783 0.831 -1.0893 -0.6242 -0.6287 2920TIP3 H265335 1.462 1.632 0.820 0.9878 -0.7873 0.5066 2921TIP3 OH265336 10.654 8.123 9.493 0.4778 -0.2039 0.0168 2921TIP3 H165337 10.686 8.091 9.409 0.7376 -1.4243 0.5621 2921TIP3 H265338 10.719 8.188 9.520 1.3688 -1.1109 0.1077 2922TIP3 OH265339 1.740 0.856 12.982 0.4755 0.4475 0.1320 2922TIP3 H165340 1.684 0.778 12.976 1.1303 0.0252 -0.6522 2922TIP3 H265341 1.775 0.852 13.071 -0.2774 0.4040 0.4377 2923TIP3 OH265342 11.539 1.800 11.475 0.6446 0.3106 0.0380 2923TIP3 H165343 11.613 1.749 11.442 -0.4237 -1.7496 0.6417 2923TIP3 H265344 11.563 1.823 11.564 0.9904 0.5725 -0.1221 2924TIP3 OH265345 4.629 0.750 10.141 -0.0873 -0.0917 0.5552 2924TIP3 H165346 4.675 0.802 10.207 1.8009 -0.6768 -0.2210 2924TIP3 H265347 4.699 0.708 10.091 -1.5059 -1.6985 -0.1863 2925TIP3 OH265348 1.291 10.796 11.430 0.0800 -0.2483 -0.0964 2925TIP3 H165349 1.373 10.827 11.468 0.5592 -1.2695 -0.2705 2925TIP3 H265350 1.291 10.702 11.445 -1.1780 -0.2358 0.1157 2926TIP3 OH265351 9.251 5.989 8.178 0.3650 -0.5830 0.4735 2926TIP3 H165352 9.277 6.024 8.263 1.8098 1.2568 -0.6516 2926TIP3 H265353 9.329 5.943 8.146 -0.5786 -2.3998 0.6502 2927TIP3 OH265354 0.073 5.155 1.463 0.0200 -0.2670 0.7578 2927TIP3 H165355 0.150 5.199 1.500 0.5337 -0.7840 0.3207 2927TIP3 H265356 0.108 5.102 1.391 -0.7253 -0.6276 0.6536 2928TIP3 OH265357 10.666 9.260 8.844 -0.0249 -0.1815 0.3442 2928TIP3 H165358 10.718 9.318 8.788 1.5802 -0.6359 1.2876 2928TIP3 H265359 10.701 9.274 8.932 -0.4694 -1.6190 0.7866 2929TIP3 OH265360 10.129 2.520 10.844 0.3037 -0.1168 0.2268 2929TIP3 H165361 10.090 2.526 10.757 1.2522 -2.0588 -0.3853 2929TIP3 H265362 10.057 2.539 10.904 -0.2287 1.8771 -0.9437 2930TIP3 OH265363 1.214 4.987 10.522 0.1183 -0.2554 -0.3143 2930TIP3 H165364 1.232 4.933 10.598 -0.6109 1.9138 1.5158 2930TIP3 H265365 1.297 4.991 10.474 2.1145 2.0317 2.9090 2931TIP3 OH265366 8.626 2.606 5.284 0.3059 -0.5901 0.0416 2931TIP3 H165367 8.637 2.512 5.270 -0.8947 -0.7618 0.1514 2931TIP3 H265368 8.713 2.643 5.268 0.9689 -1.7973 0.7133 2932TIP3 OH265369 5.301 3.972 10.610 0.0473 -0.4496 -0.2262 2932TIP3 H165370 5.228 4.004 10.558 -0.4979 -0.6953 0.3805 2932TIP3 H265371 5.375 3.971 10.549 -0.0476 1.3788 -0.4240 2933TIP3 OH265372 0.890 10.289 10.744 -0.9586 -0.2781 -0.0020 2933TIP3 H165373 0.917 10.339 10.821 -1.1546 -2.2663 1.4244 2933TIP3 H265374 0.970 10.278 10.693 -0.8957 1.3612 -0.3089 2934TIP3 OH265375 8.685 6.510 13.267 -0.1022 0.1485 0.1307 2934TIP3 H165376 8.683 6.495 13.173 -0.4390 -1.2290 0.3354 2934TIP3 H265377 8.742 6.441 13.301 -0.6722 0.0984 1.0182 2935TIP3 OH265378 11.469 11.554 11.676 0.0032 -0.2873 0.4282 2935TIP3 H165379 11.435 11.536 11.589 1.7768 -0.8122 -0.1914 2935TIP3 H265380 11.524 11.632 11.665 1.0449 -0.9480 0.8571 2936TIP3 OH265381 11.070 3.572 12.392 -0.1460 0.2156 0.2166 2936TIP3 H165382 11.028 3.494 12.357 1.1066 -1.3218 1.9456 2936TIP3 H265383 11.145 3.586 12.334 -0.0296 -0.2577 0.2444 2937TIP3 OH265384 8.068 1.175 11.735 0.6536 -0.0505 0.5127 2937TIP3 H165385 8.121 1.250 11.708 1.0600 0.0800 1.6254 2937TIP3 H265386 8.054 1.125 11.654 1.7436 0.3670 0.0524 2938TIP3 OH265387 6.527 6.280 0.643 0.0398 0.2185 -0.1624 2938TIP3 H165388 6.446 6.229 0.638 -3.1058 4.5145 0.5570 2938TIP3 H265389 6.555 6.291 0.552 -0.5503 -0.8279 -0.4833 2939TIP3 OH265390 4.491 2.783 8.915 0.5019 0.8905 0.0746 2939TIP3 H165391 4.445 2.761 8.835 1.4169 0.0188 -0.2198 2939TIP3 H265392 4.572 2.825 8.886 2.0102 -1.5887 0.4030 2940TIP3 OH265393 8.281 9.742 11.977 0.2573 -0.8877 0.0752 2940TIP3 H165394 8.226 9.741 12.056 2.1381 -0.8642 1.4455 2940TIP3 H265395 8.292 9.649 11.955 0.5492 -0.9452 0.4525 2941TIP3 OH265396 5.092 3.169 9.100 0.0289 -0.1319 0.1267 2941TIP3 H165397 5.097 3.205 9.011 2.5461 1.1727 0.7259 2941TIP3 H265398 5.010 3.205 9.135 -1.7754 -1.7904 -2.0304 2942TIP3 OH265399 5.492 4.323 5.256 0.1888 0.6401 -0.3204 2942TIP3 H165400 5.529 4.380 5.188 1.0707 1.6088 0.9267 2942TIP3 H265401 5.555 4.252 5.264 1.4652 1.8581 1.2179 2943TIP3 OH265402 1.970 0.415 10.316 -0.6459 0.0309 0.0232 2943TIP3 H165403 1.898 0.476 10.331 0.3648 1.5692 -1.0731 2943TIP3 H265404 2.021 0.417 10.398 -0.4286 0.9549 -0.1259 2944TIP3 OH265405 2.009 2.128 9.290 -0.4247 0.3833 -0.1466 2944TIP3 H165406 2.045 2.061 9.231 1.5168 -0.1091 1.4823 2944TIP3 H265407 2.012 2.209 9.239 4.6197 0.7395 0.1769 2945TIP3 OH265408 7.543 8.831 10.126 -0.0061 0.1420 0.5092 2945TIP3 H165409 7.520 8.794 10.041 -1.5953 -0.2969 1.0990 2945TIP3 H265410 7.526 8.925 10.116 2.4666 0.5689 -0.4717 2946TIP3 OH265411 1.889 7.914 10.715 -0.5964 0.0228 -0.3211 2946TIP3 H165412 1.978 7.919 10.680 -0.6666 -0.0960 -0.5130 2946TIP3 H265413 1.902 7.916 10.810 -0.4060 0.2847 -0.3512 2947TIP3 OH265414 10.917 1.646 3.217 -0.2159 0.8034 -0.2852 2947TIP3 H165415 10.831 1.605 3.209 -0.2403 0.7119 0.4209 2947TIP3 H265416 10.959 1.600 3.289 0.2655 1.1352 -0.3473 2948TIP3 OH265417 6.279 6.050 9.098 0.2264 0.4411 -0.3591 2948TIP3 H165418 6.329 6.125 9.131 -0.6882 0.7026 0.4712 2948TIP3 H265419 6.188 6.079 9.098 0.0098 -0.1746 -1.4483 2949TIP3 OH265420 8.443 3.094 12.696 0.4184 -0.0570 0.4134 2949TIP3 H165421 8.378 3.029 12.725 0.9871 -0.2738 1.2375 2949TIP3 H265422 8.493 3.114 12.775 -0.2565 2.0038 0.3640 2950TIP3 OH265423 8.881 10.550 9.294 0.1211 0.1585 -0.0954 2950TIP3 H165424 8.874 10.642 9.269 0.7681 1.6155 4.2851 2950TIP3 H265425 8.791 10.517 9.290 -0.2512 1.2103 -0.8478 2951TIP3 OH265426 11.577 0.022 9.414 0.4096 0.1240 0.2855 2951TIP3 H165427 11.560 0.109 9.451 1.2490 -0.2776 1.7223 2951TIP3 H265428 11.535 -0.039 9.475 2.5777 -0.6021 1.1552 2952TIP3 OH265429 2.435 6.888 12.719 0.2087 -0.5324 -0.0319 2952TIP3 H165430 2.349 6.856 12.746 -0.3606 1.2344 0.3876 2952TIP3 H265431 2.475 6.814 12.674 -1.9664 -1.0788 -1.2118 2953TIP3 OH265432 8.889 4.972 10.143 0.2506 0.1885 0.4840 2953TIP3 H165433 8.893 4.907 10.214 -1.0577 -1.4724 -0.8784 2953TIP3 H265434 8.980 4.994 10.125 0.7117 -1.0318 1.2085 2954TIP3 OH265435 1.602 4.274 9.330 0.0227 0.1085 -0.1364 2954TIP3 H165436 1.528 4.224 9.366 -0.5278 -0.6836 -2.2455 2954TIP3 H265437 1.569 4.310 9.248 2.4075 -1.5677 -1.9681 2955TIP3 OH265438 10.775 0.414 8.513 -0.2638 0.0257 -0.5307 2955TIP3 H165439 10.725 0.493 8.494 0.5218 0.7619 0.3418 2955TIP3 H265440 10.717 0.342 8.488 -1.1275 0.8644 -1.0203 2956TIP3 OH265441 3.129 5.540 3.759 -0.1403 -0.1667 -0.1721 2956TIP3 H165442 3.191 5.478 3.797 -1.0531 -0.1687 1.3581 2956TIP3 H265443 3.160 5.551 3.668 2.2555 0.0608 0.5886 2957TIP3 OH265444 8.174 6.702 10.925 0.2216 -0.0383 -0.2438 2957TIP3 H165445 8.101 6.704 10.987 -0.8615 -1.0047 -1.4260 2957TIP3 H265446 8.246 6.661 10.974 0.2694 1.6387 1.1861 2958TIP3 OH265447 2.927 10.304 11.126 -0.0295 0.7367 0.1801 2958TIP3 H165448 2.953 10.372 11.188 -1.1848 0.4600 0.9939 2958TIP3 H265449 2.869 10.350 11.065 0.6812 0.8849 -0.4059 2959TIP3 OH265450 9.876 3.220 1.726 -0.9330 0.1484 -0.0773 2959TIP3 H165451 9.916 3.272 1.657 -1.5680 4.4422 2.4348 2959TIP3 H265452 9.905 3.261 1.807 -3.9406 -1.5775 2.0852 2960TIP3 OH265453 11.105 1.048 11.678 0.2294 -0.3397 0.0765 2960TIP3 H165454 11.156 0.996 11.615 -0.0234 -1.6898 0.9490 2960TIP3 H265455 11.092 0.989 11.753 -1.1882 0.5424 0.5600 2961TIP3 OH265456 8.509 6.700 12.453 -0.0254 -0.6426 0.2883 2961TIP3 H165457 8.499 6.668 12.364 -1.0066 -1.9645 0.8394 2961TIP3 H265458 8.604 6.714 12.463 -0.0815 1.4086 -1.5451 2962TIP3 OH265459 11.259 9.270 8.512 -0.3623 0.1118 0.0602 2962TIP3 H165460 11.335 9.289 8.457 -0.0247 1.2353 0.8672 2962TIP3 H265461 11.188 9.320 8.472 0.0114 1.3795 0.9198 2963TIP3 OH265462 9.311 3.356 8.856 -0.4788 -0.3760 0.0511 2963TIP3 H165463 9.378 3.424 8.860 -0.7051 -0.1902 0.8492 2963TIP3 H265464 9.229 3.402 8.876 -0.7109 -0.7816 0.0427 2964TIP3 OH265465 4.424 2.087 10.211 -0.4844 -0.2309 -0.3480 2964TIP3 H165466 4.419 2.137 10.293 -1.5153 0.7229 -0.9591 2964TIP3 H265467 4.444 2.153 10.145 -1.3334 -0.7197 -1.1041 2965TIP3 OH265468 0.375 3.625 8.896 0.2352 0.3627 -0.0622 2965TIP3 H165469 0.328 3.668 8.967 -0.7893 2.1158 -1.6997 2965TIP3 H265470 0.418 3.696 8.849 -0.8532 -0.3968 -2.4007 2966TIP3 OH265471 9.256 3.483 2.467 0.3573 0.2172 -0.4611 2966TIP3 H165472 9.192 3.429 2.513 -0.7430 -0.5132 -2.7286 2966TIP3 H265473 9.208 3.563 2.444 1.1058 0.8930 0.2631 2967TIP3 OH265474 6.859 3.840 2.527 -0.2077 -0.2922 0.0009 2967TIP3 H165475 6.870 3.922 2.478 -0.4865 -0.9302 -1.1591 2967TIP3 H265476 6.822 3.868 2.611 2.3270 1.0498 0.7742 2968TIP3 OH265477 3.213 1.874 11.343 0.2136 -0.4615 -0.2522 2968TIP3 H165478 3.168 1.952 11.377 1.5018 -0.5994 2.0353 2968TIP3 H265479 3.304 1.902 11.334 0.7357 -1.7172 0.8148 2969TIP3 OH265480 5.080 1.689 3.664 -0.0313 -0.0096 -0.3174 2969TIP3 H165481 5.060 1.603 3.703 0.6783 -0.4327 -0.8617 2969TIP3 H265482 5.002 1.711 3.613 -0.5121 0.0178 0.4132 2970TIP3 OH265483 8.608 0.327 0.564 -0.2123 0.0254 0.2084 2970TIP3 H165484 8.667 0.288 0.499 -0.1751 0.1262 0.1821 2970TIP3 H265485 8.536 0.264 0.571 0.2102 -0.4188 0.7165 2971TIP3 OH265486 8.468 7.092 8.624 -0.2739 0.1096 -0.7163 2971TIP3 H165487 8.456 7.164 8.686 -0.7059 0.6177 -1.3909 2971TIP3 H265488 8.380 7.062 8.604 -0.2584 1.0233 -2.3345 2972TIP3 OH265489 0.755 6.709 9.811 -0.0144 -0.2026 -0.3570 2972TIP3 H165490 0.831 6.739 9.860 -0.0791 -0.6969 0.0478 2972TIP3 H265491 0.723 6.788 9.766 -0.5140 0.4590 1.1166 2973TIP3 OH265492 1.747 1.107 11.559 -0.2154 -0.5358 0.1099 2973TIP3 H165493 1.840 1.086 11.551 -0.2587 -0.9885 0.7787 2973TIP3 H265494 1.707 1.027 11.592 -0.7780 -0.2074 0.2272 2974TIP3 OH265495 1.389 10.293 12.350 0.2311 0.0726 -0.3497 2974TIP3 H165496 1.322 10.236 12.386 0.8565 -0.5632 -0.1610 2974TIP3 H265497 1.452 10.233 12.309 1.2639 0.5663 0.4707 2975TIP3 OH265498 5.408 9.774 0.643 -0.4224 0.1005 0.5104 2975TIP3 H165499 5.416 9.857 0.691 -1.2427 -0.7341 2.1716 2975TIP3 H265500 5.489 9.769 0.591 -1.1156 2.7450 -1.0201 2976TIP3 OH265501 6.867 10.538 13.079 -0.3716 0.5417 0.1677 2976TIP3 H165502 6.949 10.577 13.049 -1.2627 0.2945 -3.0439 2976TIP3 H265503 6.884 10.510 13.168 3.3523 -0.3280 -0.6662 2977TIP3 OH265504 6.096 0.030 12.523 -0.3606 0.3137 -0.1342 2977TIP3 H165505 6.031 -0.030 12.558 0.7213 -2.5296 -2.6255 2977TIP3 H265506 6.047 0.088 12.465 -0.9313 -0.6235 -0.5978 2978TIP3 OH265507 3.520 9.940 10.347 0.0498 0.1852 -0.1269 2978TIP3 H165508 3.441 9.904 10.307 0.2122 -0.8492 0.4523 2978TIP3 H265509 3.539 10.019 10.296 0.1946 -1.0192 -2.0269 2979TIP3 OH265510 7.386 3.959 9.939 -0.4710 -0.0090 0.6433 2979TIP3 H165511 7.477 3.957 9.969 -0.1580 -0.9381 -0.3110 2979TIP3 H265512 7.388 3.916 9.854 -1.9631 -0.8903 1.0128 2980TIP3 OH265513 10.763 4.313 11.607 0.6837 0.3197 0.0823 2980TIP3 H165514 10.679 4.269 11.616 1.0176 0.0647 2.8629 2980TIP3 H265515 10.813 4.258 11.547 -0.8760 0.1755 -1.1600 2981TIP3 OH265516 10.164 4.164 12.521 0.1292 -0.4083 -0.1283 2981TIP3 H165517 10.254 4.181 12.492 0.3888 2.5273 2.0332 2981TIP3 H265518 10.171 4.082 12.571 2.2497 1.0449 2.2100 2982TIP3 OH265519 11.010 0.178 11.093 0.5438 0.5391 0.1203 2982TIP3 H165520 10.999 0.271 11.072 -0.8919 0.2669 -0.4505 2982TIP3 H265521 11.073 0.146 11.029 0.5166 0.9608 -0.1234 2983TIP3 OH265522 3.172 0.824 9.946 0.1929 0.3035 -0.6401 2983TIP3 H165523 3.203 0.741 9.982 -0.4620 0.9959 1.6967 2983TIP3 H265524 3.250 0.865 9.910 0.9871 -0.2886 0.3548 2984TIP3 OH265525 6.705 8.620 9.042 -0.1055 -0.0705 -0.0836 2984TIP3 H165526 6.631 8.572 9.005 -2.5185 2.7020 0.7065 2984TIP3 H265527 6.748 8.660 8.967 -0.1647 -0.7118 -0.4679 2985TIP3 OH265528 3.133 1.517 1.043 0.2046 -0.1223 -0.7455 2985TIP3 H165529 3.220 1.541 1.076 -0.6735 0.8521 1.0387 2985TIP3 H265530 3.107 1.591 0.989 0.3705 -0.2833 -1.0455 2986TIP3 OH265531 9.056 0.088 12.438 -0.0619 0.5232 -0.4443 2986TIP3 H165532 9.116 0.031 12.390 -0.1771 0.5764 -0.6525 2986TIP3 H265533 8.971 0.045 12.432 0.1864 -0.2087 0.9242 2987TIP3 OH265534 6.698 2.394 12.181 -0.2863 -0.7204 -0.0538 2987TIP3 H165535 6.608 2.373 12.206 0.1617 -2.3207 0.3435 2987TIP3 H265536 6.750 2.323 12.219 1.0302 -0.3533 -1.1069 2988TIP3 OH265537 0.509 1.404 9.785 0.3188 0.2915 -0.0586 2988TIP3 H165538 0.488 1.414 9.692 -1.7564 -0.9722 0.2188 2988TIP3 H265539 0.551 1.487 9.810 1.9936 0.2351 -2.3443 2989TIP3 OH265540 10.331 10.580 13.145 -0.1843 -0.2967 0.4030 2989TIP3 H165541 10.385 10.634 13.088 0.0062 -0.3748 0.5100 2989TIP3 H265542 10.390 10.513 13.179 -0.7998 -1.6897 -1.1368 2990TIP3 OH265543 6.140 4.057 11.991 -0.3275 -0.1975 0.0388 2990TIP3 H165544 6.117 4.148 12.010 -0.4395 -0.0301 -0.8854 2990TIP3 H265545 6.094 4.037 11.910 -0.9726 -1.3513 0.6672 2991TIP3 OH265546 8.004 3.461 9.041 -0.1732 -0.6100 0.4108 2991TIP3 H165547 7.961 3.538 9.077 -0.1044 -0.3226 -0.1107 2991TIP3 H265548 7.938 3.392 9.045 -0.2874 -0.4828 0.7264 2992TIP3 OH265549 6.540 2.968 10.058 0.4854 0.1138 -0.4817 2992TIP3 H165550 6.519 2.926 10.142 0.9191 0.2822 -0.2895 2992TIP3 H265551 6.472 2.936 9.998 -1.4577 2.0455 0.5618 2993TIP3 OH265552 9.989 1.756 2.458 -0.1919 0.0609 -0.1443 2993TIP3 H165553 10.036 1.751 2.375 0.0530 -0.7478 0.0348 2993TIP3 H265554 10.058 1.751 2.525 -0.4740 -0.5251 0.1137 2994TIP3 OH265555 7.238 0.435 12.309 0.4114 0.3511 -0.1885 2994TIP3 H165556 7.222 0.449 12.403 -0.3279 1.4084 -0.4515 2994TIP3 H265557 7.157 0.394 12.277 0.8210 -0.3858 -0.2934 2995TIP3 OH265558 5.561 2.815 11.968 0.1635 0.2050 -0.3112 2995TIP3 H165559 5.531 2.830 11.878 0.0279 0.2255 -0.2641 2995TIP3 H265560 5.485 2.839 12.022 -0.6545 -2.2111 -0.2857 2996TIP3 OH265561 8.654 4.411 2.196 -0.4500 -0.2052 -0.1052 2996TIP3 H165562 8.655 4.443 2.286 0.3873 2.0129 -0.8266 2996TIP3 H265563 8.562 4.414 2.171 -0.8285 -1.8355 0.9552 2997TIP3 OH265564 4.462 3.001 9.183 0.5403 0.7727 -0.0066 2997TIP3 H165565 4.502 2.916 9.162 -3.2281 -1.2625 0.1409 2997TIP3 H265566 4.462 3.049 9.100 0.7823 -0.2545 -0.6161 2998TIP3 OH265567 9.749 10.990 10.988 0.0931 -0.0308 0.6396 2998TIP3 H165568 9.753 11.041 11.069 -1.4192 0.7382 0.2736 2998TIP3 H265569 9.832 11.006 10.944 -0.0062 1.4273 0.9477 2999TIP3 OH265570 1.469 4.551 0.991 -0.2999 -0.6188 -0.6981 2999TIP3 H165571 1.552 4.584 1.026 0.3247 -1.3374 -1.4684 2999TIP3 H265572 1.421 4.630 0.967 0.4720 -0.2084 -0.9366 3000TIP3 OH265573 4.611 0.503 0.327 0.4897 0.6123 -0.5313 3000TIP3 H165574 4.640 0.415 0.303 -1.6547 -0.1639 -0.5162 3000TIP3 H265575 4.644 0.516 0.415 0.4298 -0.4012 -0.3445 3001TIP3 OH265576 3.843 6.827 10.329 0.3159 0.1644 -0.0397 3001TIP3 H165577 3.884 6.913 10.321 -0.0026 0.2186 -1.2803 3001TIP3 H265578 3.855 6.786 10.243 0.3108 -0.9654 0.4783 3002TIP3 OH265579 1.500 5.966 3.212 -0.1032 0.7334 -1.0286 3002TIP3 H165580 1.514 5.958 3.118 0.4975 1.9054 -1.0642 3002TIP3 H265581 1.446 6.045 3.222 -0.3389 0.5023 -0.4100 3003TIP3 OH265582 1.368 4.150 12.947 -0.0079 -0.3455 -0.0682 3003TIP3 H165583 1.453 4.151 12.992 -1.3413 2.4295 2.8022 3003TIP3 H265584 1.346 4.242 12.935 -2.4372 -0.9847 -1.1004 3004TIP3 OH265585 8.947 9.010 10.633 0.5685 0.0895 -0.2373 3004TIP3 H165586 8.952 8.947 10.705 -1.9640 0.7067 0.5827 3004TIP3 H265587 8.904 8.963 10.562 1.7195 -0.0673 -0.8562 3005TIP3 OH265588 8.366 9.069 2.349 -0.3000 0.2321 0.1734 3005TIP3 H165589 8.427 9.110 2.411 -0.3610 -0.1828 0.5122 3005TIP3 H265590 8.289 9.048 2.402 -0.1338 -0.6244 0.0793 3006TIP3 OH265591 8.507 10.847 11.141 -0.7995 -0.3300 0.6296 3006TIP3 H165592 8.571 10.781 11.168 -1.2849 -0.3589 1.7587 3006TIP3 H265593 8.553 10.899 11.074 0.1016 -0.8713 0.8153 3007TIP3 OH265594 0.643 5.835 12.494 -0.0334 -0.0693 0.0041 3007TIP3 H165595 0.567 5.818 12.550 0.6596 -4.6824 -0.0637 3007TIP3 H265596 0.617 5.802 12.408 1.9003 -1.7230 -0.0305 3008TIP3 OH265597 11.259 9.145 9.914 0.3425 0.1246 0.1257 3008TIP3 H165598 11.274 9.125 9.821 -1.2131 0.0423 -0.1236 3008TIP3 H265599 11.175 9.189 9.916 0.2701 -0.0423 1.5245 3009TIP3 OH265600 6.070 7.256 11.448 -0.1213 -0.3101 0.7326 3009TIP3 H165601 6.066 7.322 11.379 2.5769 0.7325 1.4709 3009TIP3 H265602 6.029 7.179 11.409 -1.4037 1.1168 -0.9234 3010TIP3 OH265603 7.372 3.254 8.942 0.2360 -0.4560 -0.7849 3010TIP3 H165604 7.387 3.336 8.895 0.3046 -1.2647 -2.2225 3010TIP3 H265605 7.460 3.218 8.954 0.1552 -0.6326 -0.7338 3011TIP3 OH265606 6.504 10.026 9.480 0.1346 0.5711 -0.5434 3011TIP3 H165607 6.521 9.932 9.476 -0.1815 0.5223 -0.7637 3011TIP3 H265608 6.449 10.038 9.557 -1.4686 0.3130 -1.6064 3012TIP3 OH265609 2.403 0.256 9.046 0.0919 0.1775 -0.2334 3012TIP3 H165610 2.461 0.180 9.052 -0.0899 -0.0969 -1.5376 3012TIP3 H265611 2.322 0.226 9.087 1.0886 0.8734 2.4598 3013TIP3 OH265612 10.957 6.321 1.421 0.1896 -0.1628 -0.4052 3013TIP3 H165613 10.969 6.413 1.397 -2.0157 0.6145 1.1326 3013TIP3 H265614 10.880 6.294 1.370 -1.8972 0.2546 2.2946 3014TIP3 OH265615 1.166 6.434 8.392 -0.4173 -0.5089 0.2845 3014TIP3 H165616 1.209 6.397 8.315 0.5377 -1.0404 1.0577 3014TIP3 H265617 1.207 6.390 8.466 -1.5298 -0.2190 1.0950 3015TIP3 OH265618 9.992 0.623 11.913 0.7473 -0.2488 0.4423 3015TIP3 H165619 9.958 0.713 11.911 -0.0761 -0.4612 2.6408 3015TIP3 H265620 10.081 0.631 11.946 1.1042 -0.1555 -0.5126 3016TIP3 OH265621 8.913 2.204 11.052 0.1912 -0.4857 -0.3964 3016TIP3 H165622 8.826 2.175 11.027 0.1163 0.4688 -1.3300 3016TIP3 H265623 8.898 2.287 11.097 0.4438 -1.5142 1.6636 3017TIP3 OH265624 11.002 5.456 11.464 -0.1143 0.1797 0.1284 3017TIP3 H165625 10.907 5.470 11.461 0.0836 1.7402 0.2628 3017TIP3 H265626 11.023 5.452 11.558 0.0899 1.0869 0.1356 3018TIP3 OH265627 9.742 7.220 8.730 -0.7503 0.0237 -0.2946 3018TIP3 H165628 9.721 7.306 8.765 -0.8660 -0.6062 1.2568 3018TIP3 H265629 9.780 7.238 8.644 -0.8126 1.6129 -0.0207 3019TIP3 OH265630 0.550 5.275 10.078 0.1023 0.3990 -0.5829 3019TIP3 H165631 0.468 5.225 10.071 -0.7255 1.5144 0.7238 3019TIP3 H265632 0.528 5.362 10.044 0.2443 1.2116 1.2957 3020TIP3 OH265633 8.184 8.570 12.334 -0.4318 0.1023 0.6420 3020TIP3 H165634 8.186 8.478 12.359 -0.6981 -0.2147 -0.4441 3020TIP3 H265635 8.230 8.615 12.405 0.1463 -0.9227 0.9411 3021TIP3 OH265636 11.345 0.611 12.134 -0.1077 0.0965 -0.0767 3021TIP3 H165637 11.427 0.643 12.095 0.2302 -0.6446 0.0047 3021TIP3 H265638 11.350 0.638 12.226 -0.0421 0.2191 -0.1161 3022TIP3 OH265639 4.495 0.962 0.767 -0.2839 0.0760 -0.1013 3022TIP3 H165640 4.519 1.052 0.747 -0.8281 -0.0274 -1.3213 3022TIP3 H265641 4.572 0.925 0.809 0.0104 1.0536 0.2347 3023TIP3 OH265642 1.776 3.250 0.969 0.1683 0.2880 -0.0338 3023TIP3 H165643 1.758 3.194 1.045 1.1014 -0.1598 -0.1308 3023TIP3 H265644 1.731 3.207 0.896 -1.1239 0.9647 0.3176 3024TIP3 OH265645 11.349 4.113 8.629 0.6102 -0.3474 0.9102 3024TIP3 H165646 11.299 4.112 8.711 -1.4704 -0.1787 -0.3058 3024TIP3 H265647 11.313 4.188 8.581 1.2053 -0.9662 -0.5213 3025TIP3 OH265648 2.742 1.225 13.640 -0.1836 -0.3963 0.3439 3025TIP3 H165649 2.818 1.191 13.687 0.2761 -0.0746 -0.1509 3025TIP3 H265650 2.726 1.160 13.571 0.3363 0.0930 -0.2426 3026TIP3 OH265651 2.476 5.747 12.695 0.0866 -0.6496 -0.9959 3026TIP3 H165652 2.435 5.793 12.769 0.9639 1.1314 -1.5701 3026TIP3 H265653 2.513 5.668 12.734 -0.3654 -0.2590 0.2798 3027TIP3 OH265654 9.376 9.194 11.297 0.2088 -0.1974 -0.2296 3027TIP3 H165655 9.436 9.222 11.228 -0.5504 0.3017 -0.7014 3027TIP3 H265656 9.307 9.147 11.250 -0.2757 0.0844 0.1978 3028TIP3 OH265657 2.794 1.914 0.907 -0.6857 0.0401 -0.0620 3028TIP3 H165658 2.773 1.826 0.876 -0.9415 0.0012 0.2178 3028TIP3 H265659 2.869 1.901 0.966 1.2498 0.3691 -2.3078 3029TIP3 OH265660 9.305 1.115 3.984 0.0065 0.0754 -0.0394 3029TIP3 H165661 9.229 1.066 4.015 -0.7339 -0.9450 -3.1500 3029TIP3 H265662 9.270 1.199 3.956 0.4639 0.5305 0.7102 3030TIP3 OH265663 5.440 3.072 12.868 -0.4419 1.0219 0.0036 3030TIP3 H165664 5.400 3.105 12.948 -1.1169 1.6836 -0.5901 3030TIP3 H265665 5.440 2.977 12.878 1.0291 1.1283 1.5113 3031TIP3 OH265666 4.289 1.449 10.405 0.2432 0.3973 -0.1171 3031TIP3 H165667 4.366 1.396 10.385 0.8821 1.3238 -0.1825 3031TIP3 H265668 4.269 1.494 10.323 0.9581 1.7962 0.4229 3032TIP3 OH265669 3.918 0.456 3.682 0.0792 0.2157 0.2315 3032TIP3 H165670 3.857 0.473 3.753 -0.6510 -1.2090 -0.0283 3032TIP3 H265671 3.929 0.541 3.639 0.9809 1.2544 2.3333 3033TIP3 OH265672 0.874 6.440 1.884 -0.3284 -0.3244 0.0917 3033TIP3 H165673 0.780 6.453 1.897 -0.1395 0.6816 0.5929 3033TIP3 H265674 0.908 6.424 1.972 0.0543 -0.0513 -0.0054 3034TIP3 OH265675 5.313 1.119 10.829 0.2153 -0.1190 -0.1102 3034TIP3 H165676 5.320 1.212 10.810 -0.7038 -0.2084 -1.0019 3034TIP3 H265677 5.272 1.115 10.915 -0.4713 0.3118 -0.4091 3035TIP3 OH265678 2.944 6.744 10.108 -0.4355 0.5057 0.1033 3035TIP3 H165679 2.894 6.685 10.164 0.9997 -0.8712 -0.0007 3035TIP3 H265680 3.004 6.789 10.167 0.0039 0.2143 -0.1221 3036TIP3 OH265681 6.342 0.245 13.000 -0.4107 0.3730 -0.2485 3036TIP3 H165682 6.285 0.169 13.009 0.3461 -0.1972 -0.2008 3036TIP3 H265683 6.350 0.280 13.089 -0.6697 0.4443 -0.2527 3037TIP3 OH265684 4.402 0.803 3.554 0.2089 -0.1067 0.0570 3037TIP3 H165685 4.368 0.732 3.607 1.6400 0.0497 1.2377 3037TIP3 H265686 4.481 0.767 3.513 -0.6868 -0.1279 -1.7823 3038TIP3 OH265687 8.070 6.732 10.222 0.0871 -0.4090 0.3931 3038TIP3 H165688 8.123 6.741 10.143 -2.3618 -0.1072 -1.3564 3038TIP3 H265689 8.080 6.640 10.246 0.2254 -0.7410 -0.8234 3039TIP3 OH265690 2.714 1.282 10.282 0.1580 0.1067 0.4364 3039TIP3 H165691 2.775 1.336 10.230 1.2858 -2.3598 -0.9866 3039TIP3 H265692 2.716 1.196 10.239 -3.2962 -0.4976 1.2187 3040TIP3 OH265693 2.857 1.791 8.954 -0.0573 0.0929 0.0877 3040TIP3 H165694 2.825 1.879 8.934 -0.1698 0.4303 1.6523 3040TIP3 H265695 2.778 1.736 8.954 0.2023 -0.4098 -2.6445 3041TIP3 OH265696 0.655 3.815 8.084 -0.2901 -0.3276 0.5040 3041TIP3 H165697 0.698 3.739 8.044 -0.6279 -0.9807 1.3647 3041TIP3 H265698 0.669 3.805 8.178 -0.0844 0.8458 0.6144 3042TIP3 OH265699 4.942 0.666 0.529 -0.3144 0.8775 0.2040 3042TIP3 H165700 4.942 0.616 0.447 -1.1697 1.1220 0.0506 3042TIP3 H265701 5.022 0.718 0.526 -0.1073 0.5346 -0.2561 3043TIP3 OH265702 7.025 1.648 10.565 -0.0073 -0.1409 -0.3614 3043TIP3 H165703 7.116 1.625 10.583 0.5356 0.2315 -2.3457 3043TIP3 H265704 7.009 1.726 10.618 0.8873 -0.1168 -0.1109 3044TIP3 OH265705 10.138 2.691 13.537 -0.2601 -0.5338 -0.3509 3044TIP3 H165706 10.214 2.637 13.515 0.2636 1.2087 -3.3515 3044TIP3 H265707 10.174 2.770 13.576 -0.8167 -1.0152 1.2088 3045TIP3 OH265708 11.272 7.493 11.659 0.5277 -0.4207 0.1753 3045TIP3 H165709 11.213 7.491 11.735 -0.5302 -0.3478 -0.6258 3045TIP3 H265710 11.215 7.480 11.584 1.7470 -2.0159 -0.5361 3046TIP3 OH265711 10.423 10.686 9.098 -0.0420 -0.1963 -0.2764 3046TIP3 H165712 10.459 10.678 9.010 0.7650 -1.9815 0.1659 3046TIP3 H265713 10.330 10.667 9.088 -0.1294 0.5162 -0.8655 3047TIP3 OH265714 0.440 5.620 0.808 -0.0986 -0.5185 -0.0103 3047TIP3 H165715 0.413 5.712 0.804 -0.2191 -0.5987 -1.6599 3047TIP3 H265716 0.468 5.608 0.899 -0.8273 0.9279 0.4457 3048TIP3 OH265717 1.622 8.188 11.215 0.0891 0.3287 -0.3953 3048TIP3 H165718 1.602 8.268 11.166 0.9230 -0.8147 -2.7789 3048TIP3 H265719 1.575 8.198 11.298 0.1618 3.2454 -0.6129 3049TIP3 OH265720 0.458 2.022 11.715 -0.1210 -0.3922 -0.4541 3049TIP3 H165721 0.513 2.050 11.789 -0.1166 0.4556 -0.7645 3049TIP3 H265722 0.520 1.989 11.650 0.3469 2.8118 -1.8187 3050TIP3 OH265723 9.782 2.826 12.784 0.0747 0.7836 -0.0674 3050TIP3 H165724 9.729 2.885 12.730 -1.8125 -0.4012 0.3686 3050TIP3 H265725 9.761 2.852 12.874 -3.2962 -2.3222 0.2998 3051TIP3 OH265726 9.708 11.119 10.158 0.7747 0.2892 0.3879 3051TIP3 H165727 9.677 11.161 10.078 2.6576 -0.0368 -0.5519 3051TIP3 H265728 9.758 11.043 10.128 1.1817 -0.0617 1.8812 3052TIP3 OH265729 8.776 5.380 1.724 1.2897 -0.4140 0.6426 3052TIP3 H165730 8.698 5.416 1.682 1.0298 -2.1719 -0.5011 3052TIP3 H265731 8.745 5.346 1.808 1.3317 0.9760 1.2499 3053TIP3 OH265732 10.385 8.731 1.865 -0.2989 0.2184 -0.3713 3053TIP3 H165733 10.475 8.735 1.895 0.1446 0.1906 -1.6471 3053TIP3 H265734 10.377 8.802 1.802 -1.7120 1.4047 1.0502 3054TIP3 OH265735 5.372 1.256 8.975 0.4835 0.4232 -0.5440 3054TIP3 H165736 5.446 1.196 8.987 1.0657 1.3821 1.0736 3054TIP3 H265737 5.398 1.312 8.902 0.4193 -0.5725 -1.3459 3055TIP3 OH265738 9.750 5.223 11.273 -0.0032 0.6804 0.7609 3055TIP3 H165739 9.721 5.308 11.241 -0.4366 0.3023 0.1370 3055TIP3 H265740 9.731 5.162 11.202 0.8065 0.1501 0.9810 3056TIP3 OH265741 4.780 1.843 12.362 -0.5977 0.2780 0.2977 3056TIP3 H165742 4.861 1.866 12.317 2.1899 -1.0776 4.1075 3056TIP3 H265743 4.726 1.803 12.294 2.0065 0.9565 -2.3821 3057TIP3 OH265744 10.340 1.016 10.586 0.0861 -0.2351 -0.1653 3057TIP3 H165745 10.300 0.930 10.599 -0.7355 0.0049 -0.9934 3057TIP3 H265746 10.288 1.056 10.516 1.6374 0.1949 -1.1017 3058TIP3 OH265747 10.660 5.484 2.871 -0.2866 -0.1632 0.2427 3058TIP3 H165748 10.679 5.578 2.876 -0.3901 -0.0702 -1.0089 3058TIP3 H265749 10.569 5.477 2.898 -0.1322 0.0289 0.8371 3059TIP3 OH265750 10.367 6.916 10.750 0.1960 0.3089 -0.3884 3059TIP3 H165751 10.314 6.982 10.706 0.3300 -0.5239 -1.8757 3059TIP3 H265752 10.314 6.887 10.824 -0.0090 1.8142 0.0699 3060TIP3 OH265753 8.158 9.484 12.319 0.6908 -0.0591 0.2983 3060TIP3 H165754 8.106 9.530 12.253 0.4162 -0.0258 0.5321 3060TIP3 H265755 8.218 9.550 12.353 0.1968 0.1700 0.7382 3061TIP3 OH265756 10.471 10.880 10.280 0.3000 0.0117 -0.1894 3061TIP3 H165757 10.477 10.965 10.236 -0.5502 -0.5206 -1.3728 3061TIP3 H265758 10.377 10.860 10.279 0.4196 -0.6483 0.6797 3062TIP3 OH265759 7.586 4.574 11.808 -0.4932 0.4675 0.6365 3062TIP3 H165760 7.497 4.596 11.782 -0.5240 -0.6150 -0.2196 3062TIP3 H265761 7.589 4.594 11.902 -1.8065 -0.0088 0.7972 3063TIP3 OH265762 2.544 6.736 8.723 0.2402 0.0210 0.0091 3063TIP3 H165763 2.513 6.648 8.747 1.3648 0.2920 2.8394 3063TIP3 H265764 2.638 6.726 8.709 -0.1646 0.1505 -3.4616 3064TIP3 OH265765 7.919 3.561 2.125 0.2148 0.2556 -0.9023 3064TIP3 H165766 7.854 3.592 2.062 -0.3451 2.4988 0.6527 3064TIP3 H265767 7.980 3.508 2.073 -0.4838 1.5763 -3.2044 3065TIP3 OH265768 11.106 1.548 8.693 -0.3603 -0.2704 -0.0038 3065TIP3 H165769 11.175 1.614 8.684 -0.9520 0.4605 0.7540 3065TIP3 H265770 11.144 1.481 8.750 -0.0142 -0.2424 -0.1976 3066TIP3 OH265771 11.077 6.985 10.332 -1.2395 0.6729 -0.3491 3066TIP3 H165772 10.984 6.972 10.354 -1.0603 0.2650 0.2133 3066TIP3 H265773 11.076 7.031 10.249 -1.9539 1.0307 -0.1497 3067TIP3 OH265774 10.256 4.190 10.638 -0.3121 -0.5415 -0.3504 3067TIP3 H165775 10.185 4.213 10.578 -0.5325 1.4559 0.5739 3067TIP3 H265776 10.214 4.137 10.706 -0.8186 0.0786 -0.1608 3068TIP3 OH265777 5.984 3.549 9.949 0.3437 0.5030 0.3118 3068TIP3 H165778 5.977 3.474 10.008 1.0211 -0.9424 -1.3655 3068TIP3 H265779 5.905 3.600 9.966 0.0954 -0.3254 1.8166 3069TIP3 OH265780 3.019 1.717 1.251 0.2308 0.0982 0.3055 3069TIP3 H165781 2.999 1.627 1.226 -0.3024 -0.0679 1.2958 3069TIP3 H265782 3.099 1.711 1.304 -0.4961 0.0471 1.4204 3070TIP3 OH265783 11.542 5.200 10.464 -0.3989 -0.5146 -0.1481 3070TIP3 H165784 11.603 5.164 10.400 -2.2920 0.6843 -2.7773 3070TIP3 H265785 11.592 5.201 10.546 2.3338 -1.5963 -1.6674 3071TIP3 OH265786 10.886 7.721 12.936 -0.6499 0.6011 -0.5113 3071TIP3 H165787 10.814 7.776 12.967 0.5368 1.2687 1.2655 3071TIP3 H265788 10.926 7.687 13.016 1.4188 0.8373 -1.3734 3072TIP3 OH265789 9.540 2.384 11.673 -0.0451 -0.0794 0.5469 3072TIP3 H165790 9.519 2.447 11.742 0.2530 0.0367 0.5353 3072TIP3 H265791 9.633 2.366 11.686 0.5643 1.5322 -1.0924 3073TIP3 OH265792 1.335 4.337 10.001 -0.4024 0.2146 0.0427 3073TIP3 H165793 1.301 4.291 9.924 -0.7917 -0.2586 0.4925 3073TIP3 H265794 1.425 4.304 10.011 -0.8704 -0.8943 0.7049 3074TIP3 OH265795 7.491 2.021 10.737 0.0628 0.0671 -0.2260 3074TIP3 H165796 7.582 2.038 10.760 0.4072 -1.7395 -0.0800 3074TIP3 H265797 7.490 2.020 10.641 0.7141 -2.1110 -0.2650 3075TIP3 OH265798 5.429 10.427 11.626 0.2719 -0.1071 -0.4704 3075TIP3 H165799 5.429 10.501 11.567 2.5116 -0.8348 -1.4968 3075TIP3 H265800 5.505 10.375 11.600 -1.4128 -2.9923 -0.0866 3076TIP3 OH265801 7.948 6.998 9.780 -0.3734 -0.0010 0.5648 3076TIP3 H165802 8.033 7.038 9.792 -0.5495 -0.3436 3.6108 3076TIP3 H265803 7.954 6.913 9.824 -1.4992 -1.2682 -1.5209 3077TIP3 OH265804 0.912 10.328 9.787 0.0623 -1.4218 -0.1705 3077TIP3 H165805 1.007 10.327 9.802 -0.0741 -1.6781 0.7602 3077TIP3 H265806 0.874 10.333 9.875 -0.7963 -1.9032 -0.4966 3078TIP3 OH265807 8.547 8.366 0.258 0.1448 0.1838 0.2705 3078TIP3 H165808 8.486 8.319 0.314 -0.8158 -1.5326 -2.0473 3078TIP3 H265809 8.628 8.315 0.263 -0.5489 -1.1747 -1.3472 3079TIP3 OH265810 2.015 5.815 9.611 -0.0892 -0.0640 0.0797 3079TIP3 H165811 2.076 5.791 9.541 -1.3226 1.4896 -1.6315 3079TIP3 H265812 2.066 5.871 9.670 -0.1580 2.5850 -2.1918 3080TIP3 OH265813 8.565 7.189 9.743 -0.3221 0.0862 0.0361 3080TIP3 H165814 8.651 7.224 9.718 -0.6842 0.9724 0.0141 3080TIP3 H265815 8.524 7.260 9.792 -0.4659 -0.8650 1.3296 3081TIP3 OH265816 2.626 4.442 0.409 -0.1075 0.0644 -0.1878 3081TIP3 H165817 2.606 4.514 0.470 -1.5090 -0.3066 -0.1859 3081TIP3 H265818 2.722 4.440 0.406 -0.0166 2.4910 -0.8691 3082TIP3 OH265819 0.668 0.010 11.740 0.1005 -0.2655 0.5037 3082TIP3 H165820 0.658 0.070 11.666 0.5148 0.0562 0.7055 3082TIP3 H265821 0.731 0.053 11.797 -0.2884 -0.4692 1.0912 3083TIP3 OH265822 7.747 3.858 11.305 0.3152 -0.3249 -0.4214 3083TIP3 H165823 7.840 3.851 11.326 0.0627 -0.4886 0.7216 3083TIP3 H265824 7.723 3.771 11.272 0.3435 -0.6191 0.3058 3084TIP3 OH265825 3.960 8.256 9.618 -0.0617 -0.3890 0.0676 3084TIP3 H165826 4.018 8.196 9.572 -0.2551 -0.7488 0.2872 3084TIP3 H265827 3.883 8.203 9.639 -1.6830 0.7143 -2.5948 3085TIP3 OH265828 9.788 1.042 11.481 0.3097 0.0918 0.2713 3085TIP3 H165829 9.843 0.965 11.487 0.3525 0.0012 -1.0374 3085TIP3 H265830 9.832 1.107 11.536 0.4997 -0.6710 1.0401 3086TIP3 OH265831 1.966 2.037 8.824 0.0408 0.1140 0.8431 3086TIP3 H165832 1.920 2.042 8.741 -0.1206 1.3242 0.9900 3086TIP3 H265833 2.020 2.116 8.827 1.2149 -0.6640 1.2208 3087TIP3 OH265834 2.459 10.508 1.356 0.1699 -0.1078 0.0295 3087TIP3 H165835 2.384 10.462 1.393 -0.7663 -0.1351 -1.7871 3087TIP3 H265836 2.518 10.439 1.325 0.2923 -0.0785 0.1915 3088TIP3 OH265837 8.250 6.779 12.345 -0.1933 -0.5383 0.0994 3088TIP3 H165838 8.332 6.797 12.390 -0.4303 0.8057 0.0344 3088TIP3 H265839 8.272 6.786 12.252 -0.7750 2.0363 0.0697 3089TIP3 OH265840 3.226 8.951 11.550 0.6238 -0.3682 0.3278 3089TIP3 H165841 3.158 8.912 11.605 0.4573 1.0617 1.1894 3089TIP3 H265842 3.183 9.023 11.505 1.5498 0.5879 0.9185 3090TIP3 OH265843 9.018 6.326 10.349 0.1683 -0.3206 -0.6065 3090TIP3 H165844 9.067 6.408 10.351 1.4402 -0.9908 -2.2803 3090TIP3 H265845 9.029 6.290 10.437 -1.2595 1.7050 0.5092 3091TIP3 OH265846 0.436 0.384 2.093 -0.6277 -0.3137 -0.2207 3091TIP3 H165847 0.414 0.292 2.096 -0.8368 -0.2967 -1.0749 3091TIP3 H265848 0.532 0.385 2.093 -0.5895 -0.6357 -2.2958 3092TIP3 OH265849 9.396 4.302 8.670 -0.2855 0.0624 -0.7694 3092TIP3 H165850 9.343 4.235 8.713 -1.4969 0.6446 -1.3023 3092TIP3 H265851 9.485 4.288 8.703 -0.4548 -1.9599 -1.0679 3093TIP3 OH265852 7.772 1.606 3.844 0.0810 -0.3680 -0.3776 3093TIP3 H165853 7.740 1.615 3.934 -0.7007 1.3546 -0.7713 3093TIP3 H265854 7.692 1.600 3.792 0.5336 -1.8804 -0.9520 3094TIP3 OH265855 8.663 2.301 2.835 0.1056 -0.1752 0.2706 3094TIP3 H165856 8.674 2.348 2.918 -0.0048 -0.1741 0.2847 3094TIP3 H265857 8.752 2.273 2.812 0.0956 -0.4342 0.5397 3095TIP3 OH265858 0.688 4.459 1.151 -0.1345 0.2844 -0.1521 3095TIP3 H165859 0.727 4.432 1.067 0.1602 0.5708 -0.1101 3095TIP3 H265860 0.716 4.550 1.162 -0.2589 0.2806 0.2086 3096TIP3 OH265861 7.597 11.532 13.086 0.1601 0.3130 -0.1541 3096TIP3 H165862 7.609 11.510 12.994 -0.4980 -1.1247 0.0694 3096TIP3 H265863 7.521 11.590 13.088 0.7395 1.1084 -0.5839 3097TIP3 OH265864 0.789 2.885 0.711 -0.3428 0.0872 -0.0599 3097TIP3 H165865 0.739 2.905 0.790 -1.2859 1.4139 -0.9417 3097TIP3 H265866 0.794 2.790 0.709 -0.1072 0.0378 1.6924 3098TIP3 OH265867 10.763 3.232 11.059 0.5641 -0.0410 -0.2192 3098TIP3 H165868 10.687 3.177 11.039 0.6827 0.8186 -3.7587 3098TIP3 H265869 10.730 3.322 11.051 1.5060 0.3649 0.3284 3099TIP3 OH265870 6.012 1.178 12.243 -0.1757 -0.2678 0.1046 3099TIP3 H165871 5.980 1.200 12.330 3.5098 1.6621 1.1494 3099TIP3 H265872 5.985 1.252 12.188 3.3276 2.1846 1.3314 3100TIP3 OH265873 10.798 1.210 9.940 0.0493 -0.2547 0.2960 3100TIP3 H165874 10.763 1.196 10.028 -2.0710 -1.2540 -0.6224 3100TIP3 H265875 10.858 1.137 9.925 0.7846 0.1795 1.0532 3101TIP3 OH265876 7.365 9.184 10.682 0.1258 -0.0160 0.2906 3101TIP3 H165877 7.325 9.230 10.608 2.8113 0.2730 -1.0944 3101TIP3 H265878 7.359 9.091 10.659 -1.2434 -0.1110 0.9369 3102TIP3 OH265879 8.926 7.577 0.968 -0.1194 -0.2356 0.4938 3102TIP3 H165880 8.936 7.670 0.987 0.5645 -0.1099 -0.4068 3102TIP3 H265881 8.987 7.560 0.896 -0.1444 -1.4068 0.7208 3103TIP3 OH265882 7.928 9.355 0.276 -0.0690 0.1218 -0.0807 3103TIP3 H165883 7.838 9.333 0.300 0.0435 -0.2684 -0.0202 3103TIP3 H265884 7.980 9.330 0.351 0.0867 0.4130 -0.0893 3104TIP3 OH265885 2.690 1.749 9.350 0.3076 0.0257 -0.5302 3104TIP3 H165886 2.738 1.691 9.291 1.9024 0.9961 -0.2330 3104TIP3 H265887 2.756 1.780 9.412 -1.2962 -0.9446 1.7804 3105TIP3 OH265888 7.648 5.182 8.761 -0.3545 0.0246 0.1123 3105TIP3 H165889 7.634 5.276 8.752 0.3424 0.1370 0.1494 3105TIP3 H265890 7.563 5.148 8.789 -0.5301 0.6840 0.4085 3106TIP3 OH265891 11.000 8.668 10.782 -0.1540 0.4195 -0.1775 3106TIP3 H165892 11.024 8.584 10.741 2.7918 1.1789 -0.1834 3106TIP3 H265893 11.011 8.653 10.876 -1.0481 0.4288 -0.0567 3107TIP3 OH265894 9.067 8.672 8.699 -0.1373 0.0708 0.0229 3107TIP3 H165895 9.019 8.594 8.726 -2.2298 0.0396 -3.1907 3107TIP3 H265896 9.004 8.744 8.708 0.5147 0.7364 -0.5822 3108TIP3 OH265897 0.869 11.614 12.429 -0.1047 -0.0416 0.3577 3108TIP3 H165898 0.776 11.610 12.404 -0.4403 0.1539 1.4980 3108TIP3 H265899 0.904 11.529 12.404 -1.8054 -2.1737 4.2300 3109TIP3 OH265900 2.574 8.328 1.125 -0.5228 -0.1673 0.3845 3109TIP3 H165901 2.483 8.350 1.107 -0.1733 1.2649 0.2109 3109TIP3 H265902 2.594 8.256 1.066 -1.3907 -0.1548 0.0558 3110TIP3 OH265903 8.022 5.391 8.792 -0.4031 0.2819 0.1938 3110TIP3 H165904 7.994 5.482 8.805 0.8469 0.9748 -1.5670 3110TIP3 H265905 8.049 5.387 8.701 -0.3691 -1.8761 0.2452 3111TIP3 OH265906 9.761 7.104 12.793 -0.1019 0.1382 0.4824 3111TIP3 H165907 9.744 7.175 12.855 0.7755 1.5128 -0.7682 3111TIP3 H265908 9.845 7.126 12.753 -0.5618 -0.7469 -1.0881 3112TIP3 OH265909 0.671 0.924 9.594 0.4267 -0.2908 0.8296 3112TIP3 H165910 0.674 1.014 9.626 1.4503 0.3173 -0.8450 3112TIP3 H265911 0.759 0.891 9.607 -0.1271 -1.3318 2.1033 3113TIP3 OH265912 6.224 8.524 9.892 0.3060 -0.2128 -0.3068 3113TIP3 H165913 6.164 8.449 9.892 -1.2856 0.9941 -0.9023 3113TIP3 H265914 6.265 8.521 9.805 0.9531 -0.9072 0.0129 3114TIP3 OH265915 5.833 2.688 9.634 -0.4603 -0.1610 -0.1477 3114TIP3 H165916 5.806 2.774 9.668 -1.6658 -0.2015 -0.9730 3114TIP3 H265917 5.753 2.636 9.632 0.0189 -0.8989 -0.8727 3115TIP3 OH265918 8.866 8.943 11.623 -0.6000 -0.1425 0.1263 3115TIP3 H165919 8.832 8.853 11.622 0.2577 -0.4976 0.9098 3115TIP3 H265920 8.957 8.935 11.595 -0.0275 0.2349 1.7677 3116TIP3 OH265921 5.420 10.703 11.576 0.1599 0.3314 -0.5597 3116TIP3 H165922 5.409 10.746 11.660 1.5040 0.3796 -0.3814 3116TIP3 H265923 5.515 10.704 11.561 0.1522 -1.6302 -1.0324 3117TIP3 OH265924 4.318 10.952 11.251 -0.4212 -0.0415 0.1253 3117TIP3 H165925 4.389 10.933 11.312 -1.4833 -0.5781 1.2522 3117TIP3 H265926 4.333 11.042 11.223 0.7012 -0.1559 0.3257 3118TIP3 OH265927 1.860 8.441 1.706 0.1586 0.3834 0.0181 3118TIP3 H165928 1.900 8.426 1.621 -1.7756 0.0856 -0.8895 3118TIP3 H265929 1.928 8.487 1.757 2.1491 -1.3907 -0.8924 3119TIP3 OH265930 3.833 7.110 10.266 -0.2819 0.1626 -0.6850 3119TIP3 H165931 3.832 7.203 10.290 0.9741 0.1318 -0.4280 3119TIP3 H265932 3.752 7.075 10.301 -1.2596 1.3630 -1.6595 3120TIP3 OH265933 3.052 7.823 10.941 0.5417 -0.0100 0.0796 3120TIP3 H165934 3.010 7.902 10.906 0.2859 -0.2662 -0.2012 3120TIP3 H265935 3.110 7.795 10.870 -1.2572 -1.5144 -0.8748 3121TIP3 OH265936 10.131 8.273 13.615 -0.4189 -0.5356 0.0302 3121TIP3 H165937 10.129 8.252 13.522 -2.6129 -1.5881 0.2475 3121TIP3 H265938 10.162 8.193 13.657 1.3183 0.1819 0.2029 3122TIP3 OH265939 11.196 0.192 10.786 -0.2019 0.1220 -0.2074 3122TIP3 H165940 11.281 0.202 10.743 -0.5822 -1.2649 -1.3531 3122TIP3 H265941 11.136 0.242 10.730 -0.2913 0.4318 0.1585 3123TIP3 OH265942 2.071 7.906 1.301 -0.5250 0.0138 -0.2919 3123TIP3 H165943 2.128 7.923 1.377 0.6384 1.9417 -1.5020 3123TIP3 H265944 2.101 7.822 1.266 0.6345 0.3090 -0.0578 3124TIP3 OH265945 3.909 6.776 10.041 0.1078 0.0861 -0.8255 3124TIP3 H165946 3.850 6.706 10.013 2.1253 -2.2166 0.3970 3124TIP3 H265947 3.987 6.765 9.986 0.6277 1.1182 -0.3144 3125TIP3 OH265948 1.642 6.721 8.510 0.3595 -0.3660 -0.0544 3125TIP3 H165949 1.593 6.639 8.507 -1.6938 0.8145 -0.3858 3125TIP3 H265950 1.665 6.739 8.418 -0.1361 -0.0354 -0.1155 3126TIP3 OH265951 0.189 7.829 10.036 0.6455 0.0958 -0.7504 3126TIP3 H165952 0.157 7.919 10.039 1.8611 0.5705 -1.3442 3126TIP3 H265953 0.192 7.801 10.127 -1.3653 0.0386 -0.6561 3127TIP3 OH265954 4.962 5.977 11.022 -0.1239 0.0912 0.3108 3127TIP3 H165955 4.878 5.996 11.064 0.0308 0.2559 0.5437 3127TIP3 H265956 4.972 6.045 10.955 1.4522 2.2329 2.5607 3128TIP3 OH265957 6.596 7.869 1.982 0.1051 -0.5797 0.1900 3128TIP3 H165958 6.569 7.848 1.892 2.3587 -2.7652 -0.0968 3128TIP3 H265959 6.669 7.810 1.999 0.6774 0.7797 2.9949 3129TIP3 OH265960 10.231 2.457 11.202 0.3252 -0.1334 -0.1065 3129TIP3 H165961 10.213 2.440 11.110 2.0833 -0.5480 -0.4058 3129TIP3 H265962 10.255 2.372 11.238 -0.9696 -0.1018 0.9156 3130TIP3 OH265963 11.150 4.069 10.829 -0.2137 0.6844 -0.0027 3130TIP3 H165964 11.079 4.024 10.874 -0.2565 1.3254 0.5958 3130TIP3 H265965 11.204 4.104 10.900 2.2703 -2.0822 -0.3285 3131TIP3 OH265966 10.624 0.131 1.262 0.2404 0.1882 -0.8482 3131TIP3 H165967 10.682 0.056 1.257 1.1203 0.8667 -1.1117 3131TIP3 H265968 10.681 0.204 1.285 -0.7140 0.6410 0.2111 3132TIP3 OH265969 9.501 10.971 11.823 0.2866 -0.0220 0.3317 3132TIP3 H165970 9.569 10.995 11.759 -1.3037 1.0612 -1.0516 3132TIP3 H265971 9.512 11.034 11.894 0.5378 0.3688 -0.0454 3133TIP3 OH265972 1.368 4.332 0.556 -0.2280 0.2580 0.5367 3133TIP3 H165973 1.275 4.342 0.576 -1.4214 -1.5383 -3.0668 3133TIP3 H265974 1.380 4.237 0.547 1.7636 0.5064 0.1462 3134TIP3 OH265975 4.842 11.235 11.832 0.1223 -0.9937 -0.1659 3134TIP3 H165976 4.862 11.318 11.874 1.7792 -1.3685 -0.1803 3134TIP3 H265977 4.747 11.240 11.815 0.2530 1.0420 -0.5625 3135TIP3 OH265978 2.892 2.598 11.529 0.0143 0.2734 0.2605 3135TIP3 H165979 2.979 2.557 11.530 0.6141 1.4743 -0.1399 3135TIP3 H265980 2.865 2.595 11.437 -0.3750 -0.0895 0.3827 3136TIP3 OH265981 2.511 11.096 0.991 -0.2710 -0.3934 0.0730 3136TIP3 H165982 2.506 11.128 1.081 0.0207 0.5974 -0.2567 3136TIP3 H265983 2.568 11.158 0.946 -0.7968 -0.6042 -0.9098 3137TIP3 OH265984 10.317 0.155 12.195 -0.2773 -0.4396 0.1546 3137TIP3 H165985 10.271 0.188 12.117 0.5197 1.8377 0.5557 3137TIP3 H265986 10.386 0.099 12.159 -1.1670 -1.0621 -0.6406 3138TIP3 OH265987 7.502 9.269 9.058 0.1638 -0.5146 -0.1890 3138TIP3 H165988 7.534 9.336 8.997 -0.0552 -1.4139 -1.3340 3138TIP3 H265989 7.441 9.217 9.006 -0.9173 -0.6180 1.1378 3139TIP3 OH265990 4.763 0.292 10.143 0.4275 -0.1833 -0.4907 3139TIP3 H165991 4.695 0.326 10.200 1.9347 2.0330 0.1453 3139TIP3 H265992 4.791 0.367 10.091 0.6794 -1.6143 -2.5615 3140TIP3 OH265993 7.654 3.807 0.608 0.0727 0.2256 0.4262 3140TIP3 H165994 7.560 3.810 0.595 0.3941 0.6025 -2.1847 3140TIP3 H265995 7.674 3.888 0.656 -0.8166 0.5614 0.2413 3141TIP3 OH265996 3.145 2.765 8.673 -0.1690 -0.5422 0.0006 3141TIP3 H165997 3.223 2.763 8.616 0.2351 -0.8140 0.5547 3141TIP3 H265998 3.171 2.821 8.746 -0.6735 -0.2306 -0.0608 3142TIP3 OH265999 2.348 7.156 12.663 0.0253 -0.3042 0.0000 3142TIP3 H166000 2.390 7.071 12.662 -0.6140 -0.6663 1.3691 3142TIP3 H266001 2.314 7.165 12.753 -0.7825 0.9466 -0.4028 3143TIP3 OH266002 3.308 1.787 8.592 0.4767 -0.3531 0.1749 3143TIP3 H166003 3.378 1.837 8.634 -0.2662 0.8673 0.0150 3143TIP3 H266004 3.335 1.781 8.500 0.0679 0.7076 -0.0280 3144TIP3 OH266005 10.400 3.856 10.927 -0.1669 -0.7731 -0.3836 3144TIP3 H166006 10.379 3.917 10.856 1.2599 0.2721 0.0481 3144TIP3 H266007 10.481 3.814 10.898 -0.6444 -1.8219 -0.2532 3145TIP3 OH266008 1.674 8.626 9.451 -0.6279 -0.2991 0.4393 3145TIP3 H166009 1.727 8.547 9.457 0.3112 0.0983 -1.8143 3145TIP3 H266010 1.613 8.608 9.380 0.9218 1.6594 -1.5099 3146TIP3 OH266011 2.420 8.371 10.691 0.0503 0.0816 0.4501 3146TIP3 H166012 2.497 8.314 10.699 0.6351 1.0131 2.1642 3146TIP3 H266013 2.438 8.425 10.614 -0.3572 -1.7605 -0.9980 3147TIP3 OH266014 1.316 3.433 12.220 -0.2934 -0.4278 -0.0937 3147TIP3 H166015 1.407 3.462 12.228 0.2312 -1.4966 -1.6502 3147TIP3 H266016 1.265 3.514 12.221 0.8689 0.3607 -1.2673 3148TIP3 OH266017 0.103 6.833 9.415 -0.2109 0.3002 0.4340 3148TIP3 H166018 0.061 6.829 9.329 0.2445 1.4507 0.1405 3148TIP3 H266019 0.031 6.848 9.477 -0.6736 -1.5145 0.4183 3149TIP3 OH266020 5.972 7.628 10.647 -0.1899 0.2452 -0.0297 3149TIP3 H166021 6.050 7.606 10.596 0.4040 1.2857 0.4024 3149TIP3 H266022 5.906 7.652 10.582 0.5410 1.5056 -0.3290 3150TIP3 OH266023 6.328 1.169 3.136 0.3792 -0.5513 0.0926 3150TIP3 H166024 6.274 1.218 3.073 0.8421 0.5789 0.5470 3150TIP3 H266025 6.312 1.077 3.115 -0.3189 -0.2081 -0.9598 3151TIP3 OH266026 2.353 4.437 13.322 0.2100 -0.0570 0.0951 3151TIP3 H166027 2.322 4.488 13.248 -0.2349 -0.5867 -0.0923 3151TIP3 H266028 2.330 4.346 13.300 1.3619 -0.4026 0.2113 3152TIP3 OH266029 3.784 3.141 0.952 0.1759 -0.0717 0.0588 3152TIP3 H166030 3.695 3.174 0.940 -0.0113 -0.5494 0.1272 3152TIP3 H266031 3.839 3.198 0.897 -0.0457 0.8253 0.7530 3153TIP3 OH266032 6.881 8.959 3.168 -0.2052 0.0289 0.0741 3153TIP3 H166033 6.936 8.979 3.092 -1.1415 -1.3870 -1.0248 3153TIP3 H266034 6.805 9.016 3.158 0.6722 1.4444 1.1872 3154TIP3 OH266035 9.063 0.253 11.704 0.3060 -0.7479 -0.3515 3154TIP3 H166036 9.102 0.212 11.781 0.7659 -1.3060 -0.8792 3154TIP3 H266037 9.009 0.185 11.665 -0.7053 -0.1703 0.0156 3155TIP3 OH266038 9.463 10.894 13.313 0.3593 0.6824 -0.3638 3155TIP3 H166039 9.390 10.905 13.374 1.2423 1.0582 0.6767 3155TIP3 H266040 9.509 10.978 13.316 0.7257 0.5154 -1.1463 3156TIP3 OH266041 10.897 1.380 8.638 -0.9111 0.2963 -0.1583 3156TIP3 H166042 10.957 1.453 8.654 0.0427 -0.9344 2.5473 3156TIP3 H266043 10.930 1.338 8.558 1.4424 0.1161 0.8213 3157TIP3 OH266044 7.222 5.077 9.519 0.1174 -0.0446 -0.3646 3157TIP3 H166045 7.165 5.128 9.576 0.6082 0.6092 -0.4464 3157TIP3 H266046 7.263 5.012 9.576 -1.5835 -1.3197 -0.5104 3158TIP3 OH266047 8.019 5.730 11.175 -0.0748 0.0358 -0.4201 3158TIP3 H166048 8.082 5.717 11.104 -0.5607 0.7412 -1.0018 3158TIP3 H266049 8.019 5.648 11.223 1.5045 0.1162 -0.2262 3159TIP3 OH266050 2.012 7.319 12.912 0.3013 0.1681 0.0428 3159TIP3 H166051 1.954 7.378 12.960 -0.0577 1.3202 -1.6837 3159TIP3 H266052 1.958 7.243 12.891 -0.0885 0.4883 -0.1215 3160TIP3 OH266053 9.052 2.807 12.506 0.0819 -0.2504 0.8372 3160TIP3 H166054 8.993 2.732 12.514 -0.9522 0.4026 -0.2826 3160TIP3 H266055 8.996 2.877 12.474 0.9998 1.0624 2.0232 3161TIP3 OH266056 6.620 0.015 1.635 -0.0283 -0.7470 0.2100 3161TIP3 H166057 6.668 -0.067 1.625 -0.0561 -1.0415 2.0740 3161TIP3 H266058 6.687 0.078 1.662 -0.0898 -0.2427 -0.7683 3162TIP3 OH266059 2.191 3.077 9.200 0.2056 0.2579 -0.5642 3162TIP3 H166060 2.231 3.024 9.131 2.0445 0.7164 0.1046 3162TIP3 H266061 2.148 3.149 9.153 -1.0797 -0.9910 -1.3803 3163TIP3 OH266062 10.368 0.954 0.259 0.0976 0.8048 -0.6459 3163TIP3 H166063 10.341 0.915 0.342 -0.0224 0.8290 -0.6726 3163TIP3 H266064 10.293 0.939 0.201 0.2399 0.6547 -0.7910 3164TIP3 OH266065 8.360 9.257 10.736 0.3278 -0.0808 -0.2630 3164TIP3 H166066 8.351 9.165 10.711 1.8091 -0.5752 0.8750 3164TIP3 H266067 8.399 9.254 10.823 -0.1298 1.6341 0.0294 3165TIP3 OH266068 2.805 3.983 10.270 -0.4925 -0.2258 -0.3200 3165TIP3 H166069 2.762 3.930 10.338 1.1218 0.4966 1.3638 3165TIP3 H266070 2.742 4.052 10.251 -1.0012 -0.4752 0.3931 3166TIP3 OH266071 2.166 10.797 9.557 0.0529 0.3644 -0.3562 3166TIP3 H166072 2.113 10.864 9.601 1.8072 0.9545 0.9659 3166TIP3 H266073 2.197 10.840 9.477 -1.6529 -0.1035 -1.3325 3167TIP3 OH266074 10.805 10.511 0.177 0.3860 -0.2108 -0.3125 3167TIP3 H166075 10.781 10.603 0.171 0.9227 -0.0826 -0.4899 3167TIP3 H266076 10.877 10.500 0.115 -1.1164 -1.2463 -1.9746 3168TIP3 OH266077 9.319 4.785 11.870 -0.3011 -0.3109 -0.4223 3168TIP3 H166078 9.255 4.850 11.900 -0.1279 0.6157 -1.9201 3168TIP3 H266079 9.403 4.830 11.874 -0.3056 -0.0338 -2.4545 3169TIP3 OH266080 4.963 8.331 11.928 -0.1416 -0.0538 0.7953 3169TIP3 H166081 4.973 8.417 11.967 -0.0242 -0.2434 1.1914 3169TIP3 H266082 4.889 8.292 11.975 -1.7790 0.7295 -1.0151 3170TIP3 OH266083 8.034 1.936 0.206 -0.3312 -0.0796 -0.1188 3170TIP3 H166084 8.010 1.943 0.114 -0.3458 0.3932 -0.0808 3170TIP3 H266085 8.015 2.023 0.243 0.5011 0.0009 0.1339 3171TIP3 OH266086 5.808 1.839 1.844 0.1846 0.1362 -0.3754 3171TIP3 H166087 5.761 1.879 1.918 -0.0757 -0.0432 -0.4406 3171TIP3 H266088 5.898 1.869 1.853 0.7998 -2.0362 1.5696 3172TIP3 OH266089 0.489 1.881 2.257 0.6286 -0.0404 0.3807 3172TIP3 H166090 0.457 1.791 2.263 0.0701 -0.0058 -1.5565 3172TIP3 H266091 0.573 1.873 2.211 0.1099 0.4928 -0.6876 3173TIP3 OH266092 7.654 8.239 11.289 -0.2157 0.0005 0.1333 3173TIP3 H166093 7.695 8.325 11.279 0.9082 -0.5519 -0.2517 3173TIP3 H266094 7.634 8.233 11.382 -0.4057 0.7286 0.1421 3174TIP3 OH266095 2.986 0.974 13.094 0.6051 0.1363 -0.6946 3174TIP3 H166096 2.989 1.018 13.009 -0.6215 1.5458 -0.0673 3174TIP3 H266097 2.908 0.919 13.089 0.2333 0.6154 -0.3309 3175TIP3 OH266098 6.303 2.286 0.090 -0.2450 -0.1796 0.8202 3175TIP3 H166099 6.252 2.346 0.144 -1.2396 0.1803 -0.4515 3175TIP3 H266100 6.237 2.230 0.048 0.5177 -0.7007 0.3005 3176TIP3 OH266101 3.736 3.376 2.901 0.0443 -0.1564 0.1590 3176TIP3 H166102 3.705 3.318 2.831 -2.0776 0.2211 0.6969 3176TIP3 H266103 3.698 3.340 2.981 -0.4930 1.3750 0.6323 3177TIP3 OH266104 10.099 4.982 0.060 0.7425 0.8673 0.0459 3177TIP3 H166105 10.141 4.955 0.141 2.2047 -0.9238 -1.2332 3177TIP3 H266106 10.025 4.923 0.050 0.7492 0.8826 -0.0916 3178TIP3 OH266107 5.168 9.223 11.760 0.0642 0.4895 -0.7558 3178TIP3 H166108 5.233 9.174 11.712 2.0336 1.4073 0.8311 3178TIP3 H266109 5.107 9.157 11.793 1.0422 -0.5738 -1.0209 3179TIP3 OH266110 1.842 9.743 1.522 -0.6655 -0.5628 0.3393 3179TIP3 H166111 1.931 9.776 1.533 0.1896 -1.3064 -2.9824 3179TIP3 H266112 1.831 9.680 1.593 0.4973 1.2781 2.2560 3180TIP3 OH266113 8.311 7.021 13.071 -0.0352 -0.5213 -0.3251 3180TIP3 H166114 8.272 6.935 13.085 -0.4122 -0.3759 -0.4470 3180TIP3 H266115 8.382 7.027 13.135 -0.7324 -0.4796 0.4697 3181TIP3 OH266116 11.157 4.259 0.994 -0.1857 0.4152 -0.2196 3181TIP3 H166117 11.166 4.302 1.079 -2.3853 0.6137 -0.0317 3181TIP3 H266118 11.165 4.166 1.014 2.2450 0.5285 -0.2929 3182TIP3 OH266119 3.878 8.287 12.183 -0.0752 -0.2400 0.6643 3182TIP3 H166120 3.917 8.274 12.270 2.2286 -1.0620 -0.4092 3182TIP3 H266121 3.953 8.304 12.126 -1.3331 -1.4354 -1.4599 3183TIP3 OH266122 8.722 4.465 12.215 0.5280 0.1803 0.3409 3183TIP3 H166123 8.753 4.519 12.142 1.8283 -0.8944 0.0418 3183TIP3 H266124 8.632 4.442 12.191 1.3363 -1.2638 -1.6751 3184TIP3 OH266125 8.133 2.594 12.148 0.5796 0.5847 0.3556 3184TIP3 H166126 8.195 2.662 12.123 1.3857 -0.2081 0.1472 3184TIP3 H266127 8.164 2.564 12.234 1.5063 -0.9563 -0.4780 3185TIP3 OH266128 4.146 7.086 9.771 0.1592 -0.2219 -0.4071 3185TIP3 H166129 4.126 7.177 9.792 -3.1358 -1.0935 0.8741 3185TIP3 H266130 4.214 7.091 9.703 0.4984 3.1163 0.0172 3186TIP3 OH266131 4.977 9.008 8.929 -0.2882 -0.3268 0.5990 3186TIP3 H166132 4.898 9.055 8.955 0.0533 -0.3374 1.7199 3186TIP3 H266133 4.959 8.917 8.954 0.2959 -0.2286 1.3900 3187TIP3 OH266134 0.984 1.507 1.725 -0.1485 -0.7276 -0.1637 3187TIP3 H166135 0.996 1.442 1.794 -1.9549 -1.3996 -0.4292 3187TIP3 H266136 0.890 1.506 1.706 0.1887 -0.0997 -2.1812 3188TIP3 OH266137 4.593 4.740 12.975 0.7374 -0.1993 -0.2940 3188TIP3 H166138 4.605 4.677 13.046 3.0474 1.4328 0.9020 3188TIP3 H266139 4.555 4.817 13.017 0.6658 0.2429 -1.1484 3189TIP3 OH266140 9.727 0.140 0.763 0.1140 -0.2187 -0.4091 3189TIP3 H166141 9.740 0.046 0.759 1.2023 -0.0489 -1.5825 3189TIP3 H266142 9.784 0.175 0.694 -0.7567 1.2470 -0.4259 3190TIP3 OH266143 5.058 0.450 0.714 0.7250 0.3630 -0.2005 3190TIP3 H166144 5.108 0.463 0.633 1.1052 0.7348 0.0862 3190TIP3 H266145 5.108 0.498 0.780 1.0142 -0.8196 0.4782 3191TIP3 OH266146 11.282 6.304 1.362 0.2971 0.5162 -0.3178 3191TIP3 H166147 11.301 6.234 1.300 -1.0582 -1.0740 0.9485 3191TIP3 H266148 11.223 6.362 1.316 -1.6104 -1.2480 -0.2518 3192TIP3 OH266149 1.893 11.122 9.045 0.4894 -0.0747 -0.2988 3192TIP3 H166150 1.808 11.123 9.089 0.2857 -2.1767 -0.5122 3192TIP3 H266151 1.871 11.115 8.952 0.7223 -4.0737 -0.2226 3193TIP3 OH266152 1.271 4.581 10.981 0.7805 -0.6706 -0.7171 3193TIP3 H166153 1.316 4.499 11.003 1.0703 -0.4191 -0.3695 3193TIP3 H266154 1.195 4.553 10.930 2.0206 -1.0210 -2.4561 3194TIP3 OH266155 5.210 6.211 11.431 0.0924 -0.3226 -0.2919 3194TIP3 H166156 5.142 6.273 11.403 0.6121 0.0287 -0.7831 3194TIP3 H266157 5.218 6.149 11.358 0.9669 0.1943 -0.6448 3195TIP3 OH266158 6.537 0.989 2.280 -0.5871 -0.0891 0.3616 3195TIP3 H166159 6.552 0.963 2.189 -2.4833 -1.1772 0.3202 3195TIP3 H266160 6.452 1.033 2.280 -0.0514 1.0296 1.4362 3196TIP3 OH266161 11.584 8.927 9.783 -0.0901 -0.1128 0.4191 3196TIP3 H166162 11.609 8.925 9.690 1.0307 -1.7662 0.7107 3196TIP3 H266163 11.622 9.008 9.816 0.9372 -0.3257 -0.2037 3197TIP3 OH266164 3.581 6.462 10.767 0.1245 0.3119 -0.2629 3197TIP3 H166165 3.565 6.414 10.848 0.8818 -2.2679 -1.5048 3197TIP3 H266166 3.496 6.498 10.743 -0.7663 -1.3501 0.2360 3198TIP3 OH266167 0.619 10.345 12.367 -0.2354 -0.2983 -0.4191 3198TIP3 H166168 0.529 10.375 12.376 -0.3311 -0.9706 1.4596 3198TIP3 H266169 0.671 10.426 12.365 -0.8454 0.0851 -1.0710 3199TIP3 OH266170 1.821 4.435 10.349 -0.0485 -0.2809 -0.4483 3199TIP3 H166171 1.881 4.443 10.423 -2.2432 1.7725 1.2630 3199TIP3 H266172 1.842 4.509 10.293 -0.5902 0.1485 -0.1007 3200TIP3 OH266173 4.187 5.382 10.995 0.2736 -0.4341 -0.1607 3200TIP3 H166174 4.242 5.411 10.922 0.7009 2.3087 1.1274 3200TIP3 H266175 4.241 5.320 11.043 0.3903 -1.4269 -1.5258 3201TIP3 OH266176 0.103 3.919 0.853 -1.0141 0.1375 0.3918 3201TIP3 H166177 0.196 3.896 0.848 -1.1135 -0.3289 0.5635 3201TIP3 H266178 0.091 3.951 0.943 -0.7615 1.4126 -0.0158 3202TIP3 OH266179 10.288 3.233 9.388 0.1439 -0.0749 0.1955 3202TIP3 H166180 10.241 3.291 9.329 0.9307 0.8984 0.5115 3202TIP3 H266181 10.380 3.241 9.363 0.4297 -0.0219 1.2099 3203TIP3 OH266182 8.576 7.665 11.683 -0.9058 0.1468 0.0362 3203TIP3 H166183 8.555 7.752 11.718 -1.5167 -0.0040 0.0419 3203TIP3 H266184 8.559 7.605 11.755 0.1352 0.0739 0.2473 3204TIP3 OH266185 2.027 6.111 9.118 -0.0608 -0.6032 0.2617 3204TIP3 H166186 2.022 6.204 9.140 -0.4455 0.2766 -2.9527 3204TIP3 H266187 2.082 6.072 9.186 -1.3709 1.5648 2.7305 3205TIP3 OH266188 9.305 0.080 10.607 0.1687 0.6559 0.4318 3205TIP3 H166189 9.314 0.142 10.535 1.2472 -1.2396 -1.1758 3205TIP3 H266190 9.299 0.135 10.685 -0.9012 2.7967 -1.0438 3206TIP3 OH266191 0.963 0.456 11.695 -0.0939 0.0807 0.3158 3206TIP3 H166192 1.042 0.495 11.657 -0.2237 1.7730 1.6758 3206TIP3 H266193 0.996 0.398 11.764 -0.0008 0.0637 0.2567 3207TIP3 OH266194 9.029 9.277 11.628 -0.0102 -0.2386 -0.5656 3207TIP3 H166195 9.066 9.345 11.684 0.9581 -0.6847 -0.6551 3207TIP3 H266196 8.934 9.289 11.636 0.0242 -1.2271 2.3571 3208TIP3 OH266197 8.292 0.340 11.351 0.3736 0.1317 -0.3207 3208TIP3 H166198 8.314 0.247 11.354 0.8153 0.2644 1.2019 3208TIP3 H266199 8.355 0.382 11.410 0.4431 1.4610 -1.3046 3209TIP3 OH266200 3.727 7.023 12.770 0.3711 0.2695 0.0008 3209TIP3 H166201 3.732 6.961 12.697 0.8596 -0.6758 0.8163 3209TIP3 H266202 3.674 7.095 12.736 1.3199 0.2790 -1.5863 3210TIP3 OH266203 3.842 7.115 11.425 -0.7085 0.3791 0.3317 3210TIP3 H166204 3.765 7.084 11.472 0.0445 -1.5216 0.3956 3210TIP3 H266205 3.807 7.162 11.349 -1.9149 0.3582 0.8641 3211TIP3 OH266206 11.376 3.768 13.553 -0.0355 -0.3017 0.1796 3211TIP3 H166207 11.448 3.831 13.559 0.5380 -0.8996 -0.2300 3211TIP3 H266208 11.304 3.810 13.599 1.0649 -0.3716 2.0864 3212TIP3 OH266209 7.401 7.195 8.603 0.2867 0.0750 0.4517 3212TIP3 H166210 7.342 7.121 8.615 1.1403 -0.4778 1.3672 3212TIP3 H266211 7.470 7.182 8.668 0.2793 1.8489 0.8772 3213TIP3 OH266212 1.825 10.238 9.320 -0.0627 -0.1165 0.4185 3213TIP3 H166213 1.757 10.182 9.283 2.1257 -1.7364 -1.4293 3213TIP3 H266214 1.863 10.283 9.245 0.5705 1.1663 1.4672 3214TIP3 OH266215 8.711 3.431 3.850 -0.3183 -0.3715 0.0400 3214TIP3 H166216 8.772 3.492 3.806 -1.0558 -0.0034 -0.4938 3214TIP3 H266217 8.691 3.366 3.783 -1.8000 0.4372 -0.3508 3215TIP3 OH266218 2.892 4.849 9.441 -0.2959 0.1800 0.5891 3215TIP3 H166219 2.849 4.865 9.525 -1.7801 -1.5637 0.2405 3215TIP3 H266220 2.825 4.806 9.388 1.9067 -3.0750 0.1214 3216TIP3 OH266221 2.077 2.642 2.330 0.0554 -0.6116 0.1003 3216TIP3 H166222 2.014 2.622 2.261 1.2791 1.1339 -1.6532 3216TIP3 H266223 2.158 2.663 2.283 1.4674 -1.0664 2.1835 3217TIP3 OH266224 1.182 5.774 9.268 0.6356 0.1543 -0.4502 3217TIP3 H166225 1.269 5.795 9.235 1.1833 -0.8072 0.3392 3217TIP3 H266226 1.145 5.859 9.293 1.3593 0.5705 -0.7591 3218TIP3 OH266227 2.213 5.011 8.882 0.3084 0.4806 0.0003 3218TIP3 H166228 2.260 5.009 8.798 -0.3054 0.1014 -0.3417 3218TIP3 H266229 2.168 5.095 8.881 0.2199 0.4334 -0.1009 3219TIP3 OH266230 11.004 3.419 1.184 -0.3768 0.1907 -0.3903 3219TIP3 H166231 11.042 3.505 1.168 -0.2247 0.1344 -0.3322 3219TIP3 H266232 10.997 3.412 1.279 0.6556 -0.3084 -0.3417 3220TIP3 OH266233 8.254 3.608 9.058 0.1635 -0.6375 -0.0841 3220TIP3 H166234 8.160 3.589 9.056 0.5084 -2.5232 -0.1318 3220TIP3 H266235 8.282 3.597 8.967 0.4468 -0.1382 -0.0586 3221TIP3 OH266236 5.880 2.848 2.285 -0.7842 0.3606 -0.2964 3221TIP3 H166237 5.913 2.889 2.205 0.5679 0.2991 0.2020 3221TIP3 H266238 5.830 2.917 2.329 0.6019 1.1922 0.0285 3222TIP3 OH266239 9.639 5.372 3.375 0.4405 -0.4223 0.6455 3222TIP3 H166240 9.668 5.295 3.326 -0.0173 -0.4028 0.3355 3222TIP3 H266241 9.549 5.386 3.346 0.7243 0.6154 0.2056 3223TIP3 OH266242 4.652 7.435 9.502 -0.5197 -0.1439 0.4341 3223TIP3 H166243 4.572 7.447 9.450 -0.0015 1.1786 -0.0805 3223TIP3 H266244 4.663 7.517 9.549 2.0450 0.8736 -1.6537 3224TIP3 OH266245 9.477 8.556 11.856 -0.0749 0.0158 0.4421 3224TIP3 H166246 9.454 8.634 11.906 -0.0421 0.7421 -0.6591 3224TIP3 H266247 9.394 8.509 11.846 -0.8145 1.6674 -1.8599 3225TIP3 OH266248 9.402 5.309 0.216 -0.0158 0.2101 0.5385 3225TIP3 H166249 9.336 5.330 0.282 -2.0818 1.1962 -1.6746 3225TIP3 H266250 9.395 5.380 0.152 1.7588 -0.7768 -0.8384 3226TIP3 OH266251 8.943 3.064 11.613 -0.5297 -0.1971 -0.0753 3226TIP3 H166252 8.852 3.051 11.640 -0.9494 1.4940 -0.5375 3226TIP3 H266253 8.965 3.152 11.645 0.4677 -0.0295 -1.1495 3227TIP3 OH266254 10.868 0.817 0.113 -0.9424 0.2351 -0.1448 3227TIP3 H166255 10.852 0.732 0.154 -1.6293 -0.2027 -1.2779 3227TIP3 H266256 10.781 0.857 0.105 -0.5248 1.6542 1.5533 3228TIP3 OH266257 3.460 5.958 9.996 -0.0214 0.0505 -0.2188 3228TIP3 H166258 3.413 5.946 9.913 1.1984 -2.5282 -0.6253 3228TIP3 H266259 3.417 5.898 10.056 -1.0095 2.0302 1.1577 3229TIP3 OH266260 7.060 0.396 10.576 -0.1421 0.8947 -0.0856 3229TIP3 H166261 7.012 0.346 10.509 -0.3247 0.7619 0.1448 3229TIP3 H266262 7.069 0.484 10.538 1.6685 0.2571 -1.2398 3230TIP3 OH266263 4.885 8.182 11.717 0.1851 -0.4229 -0.2703 3230TIP3 H166264 4.893 8.219 11.805 -0.0292 1.5772 -1.0211 3230TIP3 H266265 4.818 8.114 11.726 -1.9924 1.6498 0.6575 3231TIP3 OH266266 10.803 1.685 11.241 -0.0975 0.4088 0.3796 3231TIP3 H166267 10.823 1.755 11.178 1.0416 0.6154 0.9477 3231TIP3 H266268 10.717 1.708 11.275 -1.4587 -0.5137 -2.1592 3232TIP3 OH266269 9.922 5.564 11.042 -0.2327 -0.2364 -0.7070 3232TIP3 H166270 9.875 5.557 10.959 -0.8184 2.2016 -0.6898 3232TIP3 H266271 10.000 5.511 11.031 -0.8577 -0.8809 -2.3880 3233TIP3 OH266272 1.680 0.335 12.073 -0.5386 -0.5466 -0.6060 3233TIP3 H166273 1.666 0.296 11.987 -1.8676 -0.6644 -0.3489 3233TIP3 H266274 1.594 0.369 12.099 -0.1315 -0.3871 0.6148 3234TIP3 OH266275 9.785 6.263 11.993 -0.4606 0.0270 0.1066 3234TIP3 H166276 9.801 6.254 11.899 0.7674 1.5571 0.1321 3234TIP3 H266277 9.849 6.205 12.034 1.4495 1.9708 0.0446 3235TIP3 OH266278 7.404 8.547 9.621 0.0578 0.2765 0.1790 3235TIP3 H166279 7.471 8.571 9.557 -0.2257 1.4702 0.3006 3235TIP3 H266280 7.327 8.526 9.569 0.0226 0.6106 0.0887 3236TIP3 OH266281 0.498 8.483 1.445 -0.8123 0.1175 -0.5980 3236TIP3 H166282 0.470 8.515 1.531 -0.4602 -0.1963 -0.3646 3236TIP3 H266283 0.584 8.444 1.461 0.4718 2.3594 -1.5508 3237TIP3 OH266284 6.694 7.678 11.583 0.2658 0.3150 0.6852 3237TIP3 H166285 6.777 7.727 11.584 -0.2253 1.2204 -0.4418 3237TIP3 H266286 6.712 7.601 11.529 0.2180 0.8254 -0.0727 3238TIP3 OH266287 7.998 5.565 1.509 -0.2099 -0.2075 -0.1459 3238TIP3 H166288 8.054 5.527 1.577 -0.7718 0.8208 0.9307 3238TIP3 H266289 8.053 5.631 1.467 -0.7379 1.2216 1.3073 3239TIP3 OH266290 8.683 3.408 3.079 -0.4096 -0.1191 0.1553 3239TIP3 H166291 8.755 3.356 3.041 -0.5333 1.9494 -3.3969 3239TIP3 H266292 8.701 3.497 3.050 -5.3476 0.2671 -2.8081 3240TIP3 OH266293 4.816 0.554 11.104 -0.0694 -0.0834 -0.7555 3240TIP3 H166294 4.885 0.538 11.168 -1.4199 -0.8244 0.5571 3240TIP3 H266295 4.736 0.524 11.146 -1.6442 3.0763 -1.1585 3241TIP3 OH266296 9.563 5.243 13.550 -0.1315 -0.3291 -0.9551 3241TIP3 H166297 9.510 5.167 13.526 -0.3720 -0.2701 -0.6123 3241TIP3 H266298 9.500 5.309 13.578 0.1728 -0.8922 1.3023 3242TIP3 OH266299 7.164 3.079 0.925 -0.2386 -0.4510 0.4363 3242TIP3 H166300 7.156 2.984 0.913 -0.2455 -0.5421 1.1299 3242TIP3 H266301 7.182 3.113 0.838 0.3617 -1.1552 0.2834 3243TIP3 OH266302 2.530 6.995 8.296 -0.4345 -0.3223 0.1266 3243TIP3 H166303 2.589 7.065 8.267 -1.0411 0.9271 1.6938 3243TIP3 H266304 2.556 6.978 8.387 -1.3842 -0.9468 0.2961 3244TIP3 OH266305 0.062 6.001 10.124 0.1606 -0.1236 0.7459 3244TIP3 H166306 0.076 6.027 10.033 1.5500 -0.0810 0.9492 3244TIP3 H266307 0.054 6.083 10.172 0.2565 -0.1367 0.7836 3245TIP3 OH266308 6.383 2.334 9.303 0.1180 0.5527 0.5999 3245TIP3 H166309 6.359 2.393 9.376 1.7612 0.5773 1.1457 3245TIP3 H266310 6.339 2.373 9.227 -1.1842 0.8412 1.4513 3246TIP3 OH266311 11.247 4.980 9.951 -0.1773 -0.1329 0.0233 3246TIP3 H166312 11.321 5.039 9.937 -0.4151 0.0338 -0.5866 3246TIP3 H266313 11.170 5.035 9.938 -0.4100 -0.8722 -2.0358 3247TIP3 OH266314 9.790 2.327 11.764 0.4393 0.0622 -0.2320 3247TIP3 H166315 9.817 2.238 11.740 -0.8833 -0.8291 1.3987 3247TIP3 H266316 9.750 2.317 11.851 -1.2487 1.9805 -0.7252 3248TIP3 OH266317 0.758 4.224 8.768 0.0304 0.1406 0.2143 3248TIP3 H166318 0.764 4.146 8.822 0.3088 -0.0257 -0.0531 3248TIP3 H266319 0.743 4.296 8.829 0.2915 -0.0526 0.5042 3249TIP3 OH266320 3.020 2.648 2.440 0.0754 0.4158 -0.0034 3249TIP3 H166321 2.991 2.691 2.521 0.3298 -0.2157 0.4323 3249TIP3 H266322 3.116 2.646 2.447 0.0453 -0.9433 0.3832 3250TIP3 OH266323 9.904 2.468 12.143 -0.3677 -0.1823 0.2303 3250TIP3 H166324 9.825 2.481 12.089 -0.3036 -0.9846 -0.0591 3250TIP3 H266325 9.882 2.394 12.199 0.4866 -0.9544 -0.4376 3251TIP3 OH266326 0.106 5.530 3.379 0.1476 -0.1512 -0.0801 3251TIP3 H166327 0.069 5.442 3.366 1.6547 -1.2392 2.3052 3251TIP3 H266328 0.031 5.589 3.373 -1.4357 -1.9283 1.2019 3252TIP3 OH266329 11.365 2.992 11.400 -0.3652 -0.5980 -0.2552 3252TIP3 H166330 11.346 3.034 11.315 0.5590 -1.5601 -0.9664 3252TIP3 H266331 11.279 2.973 11.437 -0.8069 -1.3173 -1.5803 3253TIP3 OH266332 4.764 3.513 2.166 0.1757 -0.5030 0.4400 3253TIP3 H166333 4.737 3.421 2.162 -0.8699 -0.3237 2.1940 3253TIP3 H266334 4.765 3.533 2.260 1.5115 0.9724 0.1457 3254TIP3 OH266335 10.289 4.686 9.318 -0.3011 -0.1135 -0.3121 3254TIP3 H166336 10.223 4.744 9.357 -0.1955 -1.5495 2.2389 3254TIP3 H266337 10.238 4.618 9.275 -0.4516 0.1479 -0.5526 3255TIP3 OH266338 4.957 7.375 0.975 0.1239 0.1010 0.0983 3255TIP3 H166339 4.905 7.333 1.043 0.1694 0.3493 0.2904 3255TIP3 H266340 4.984 7.459 1.014 -0.3894 0.5332 -0.4690 3256TIP3 OH266341 0.945 1.151 3.182 -0.1108 -0.1380 0.2122 3256TIP3 H166342 0.984 1.188 3.261 0.1192 0.7149 -0.2931 3256TIP3 H266343 0.909 1.067 3.210 0.2155 0.0313 1.1584 3257TIP3 OH266344 0.996 0.314 9.809 0.4502 -0.3348 0.4218 3257TIP3 H166345 0.905 0.299 9.786 -0.3553 2.1278 1.6591 3257TIP3 H266346 1.007 0.270 9.893 0.6479 -1.2749 -0.0854 3258TIP3 OH266347 2.007 5.053 9.306 -0.0408 -0.0891 0.5689 3258TIP3 H166348 1.978 5.003 9.229 0.8240 1.1724 -0.6324 3258TIP3 H266349 1.937 5.116 9.321 -0.7033 -1.0189 1.5107 3259TIP3 OH266350 6.757 5.623 9.846 0.1218 0.3030 -0.3238 3259TIP3 H166351 6.711 5.698 9.882 -0.4686 0.2995 -1.0311 3259TIP3 H266352 6.688 5.569 9.808 0.6736 0.0908 -1.0494 3260TIP3 OH266353 5.674 5.877 9.119 -0.4442 0.2607 0.0362 3260TIP3 H166354 5.680 5.959 9.069 1.7444 -0.3036 -0.7212 3260TIP3 H266355 5.671 5.808 9.052 0.4786 -0.3981 0.6505 3261TIP3 OH266356 11.368 0.952 9.727 -0.5027 0.0697 0.1919 3261TIP3 H166357 11.402 1.039 9.744 -0.3483 0.0524 -0.0224 3261TIP3 H266358 11.373 0.942 9.631 -1.9529 0.4155 0.0629 3262TIP3 OH266359 1.692 3.155 12.119 0.0943 0.2702 0.2458 3262TIP3 H166360 1.665 3.078 12.068 2.4179 -0.5130 0.0934 3262TIP3 H266361 1.764 3.124 12.173 2.5054 2.7459 -1.2780 3263TIP3 OH266362 3.651 10.189 1.988 -0.4591 -0.4127 -0.2047 3263TIP3 H166363 3.645 10.272 2.035 1.6302 -1.8183 2.8432 3263TIP3 H266364 3.580 10.194 1.923 -3.6757 1.7420 3.0310 3264TIP3 OH266365 11.117 5.941 13.202 0.6004 -0.8451 0.5384 3264TIP3 H166366 11.089 5.990 13.125 0.9855 1.3270 1.6931 3264TIP3 H266367 11.213 5.947 13.200 0.6465 -1.4204 0.8065 3265TIP3 OH266368 3.936 4.154 9.676 0.0290 0.1161 -0.2800 3265TIP3 H166369 3.941 4.242 9.638 -0.9193 0.6495 0.7446 3265TIP3 H266370 3.900 4.100 9.606 2.1789 0.1535 -1.4776 3266TIP3 OH266371 10.230 6.310 0.125 0.0859 -0.2643 -0.7432 3266TIP3 H166372 10.207 6.373 0.194 -0.2762 -0.2427 -0.8789 3266TIP3 H266373 10.277 6.240 0.171 -0.2908 -0.3278 -0.4454 3267TIP3 OH266374 2.043 3.784 9.015 0.7121 0.0971 0.0462 3267TIP3 H166375 1.998 3.730 8.949 0.4539 0.6165 -0.2072 3267TIP3 H266376 2.130 3.798 8.978 1.3398 -1.4596 0.8367 3268TIP3 OH266377 0.478 3.207 9.140 -0.1041 0.3201 -0.6186 3268TIP3 H166378 0.432 3.177 9.062 0.1740 0.0010 -0.6638 3268TIP3 H266379 0.500 3.298 9.122 -2.1686 1.0074 0.0691 3269TIP3 OH266380 2.312 4.433 9.388 -0.0391 -0.3709 -0.4044 3269TIP3 H166381 2.376 4.368 9.416 -2.0583 -1.6396 1.5533 3269TIP3 H266382 2.338 4.513 9.434 0.0983 -0.8877 0.4360 3270TIP3 OH266383 1.880 7.254 3.554 0.8123 1.1833 -0.2136 3270TIP3 H166384 1.951 7.192 3.538 2.2494 2.5794 0.4576 3270TIP3 H266385 1.854 7.285 3.468 2.2168 1.9125 -0.3991 3271TIP3 OH266386 2.422 10.747 9.659 -0.5055 0.4500 0.4835 3271TIP3 H166387 2.334 10.770 9.628 -0.7720 -1.2948 -0.1783 3271TIP3 H266388 2.480 10.807 9.613 -1.2939 1.2334 0.4723 3272TIP3 OH266389 7.013 6.707 4.276 0.2694 0.2517 0.0736 3272TIP3 H166390 7.063 6.693 4.357 0.2802 0.4160 0.0965 3272TIP3 H266391 6.928 6.667 4.294 -0.1345 1.2950 0.6025 3273TIP3 OH266392 8.277 11.032 10.589 -0.3241 -0.0753 -0.0449 3273TIP3 H166393 8.265 11.086 10.667 -0.2023 0.5403 -0.4451 3273TIP3 H266394 8.233 10.950 10.610 -1.5893 0.6092 0.1113 3274TIP3 OH266395 1.607 2.917 11.450 0.3414 0.5524 -0.6153 3274TIP3 H166396 1.570 2.845 11.501 0.6907 0.1714 -0.8919 3274TIP3 H266397 1.532 2.970 11.425 0.1601 0.7280 0.2582 3275TIP3 OH266398 8.023 4.269 3.015 -0.2076 -0.2451 -0.3437 3275TIP3 H166399 7.971 4.338 2.972 -0.5589 -1.9497 -2.8805 3275TIP3 H266400 8.024 4.197 2.951 1.9061 -1.8084 1.3246 3276TIP3 OH266401 5.105 9.768 3.116 0.3814 -0.2546 0.2669 3276TIP3 H166402 5.181 9.753 3.059 2.8713 -0.4244 3.3849 3276TIP3 H266403 5.125 9.849 3.162 -1.0384 -0.6529 1.6749 3277TIP3 OH266404 3.714 9.033 12.248 -0.7933 -0.3618 0.2259 3277TIP3 H166405 3.650 9.002 12.312 -1.9481 0.5394 -0.4365 3277TIP3 H266406 3.758 8.954 12.217 -1.4648 -0.9893 0.8456 3278TIP3 OH266407 11.422 8.811 8.453 0.3263 0.5207 0.0248 3278TIP3 H166408 11.349 8.873 8.453 0.1252 0.3151 -1.1604 3278TIP3 H266409 11.382 8.727 8.472 0.7047 0.8066 2.4120 3279TIP3 OH266410 8.965 9.767 12.593 -0.1325 0.4400 0.1816 3279TIP3 H166411 9.035 9.717 12.634 -0.3823 -0.2810 -0.2383 3279TIP3 H266412 8.915 9.701 12.543 -1.8574 0.6779 1.4783 3280TIP3 OH266413 10.982 10.368 9.995 -0.5530 0.1391 -0.0139 3280TIP3 H166414 10.954 10.293 10.048 1.0671 -0.3040 0.2715 3280TIP3 H266415 11.049 10.412 10.048 -1.7094 2.0220 -0.0255 3281TIP3 OH266416 1.959 5.999 8.414 0.5007 0.5824 0.3257 3281TIP3 H166417 1.883 5.955 8.452 0.7159 -1.1897 -1.1836 3281TIP3 H266418 2.034 5.957 8.455 0.7009 0.5006 -0.1195 3282TIP3 OH266419 11.064 2.860 2.819 -0.3120 -0.2972 -0.4873 3282TIP3 H166420 11.074 2.955 2.820 0.8211 -0.4054 -0.5597 3282TIP3 H266421 11.111 2.830 2.897 -0.9339 -0.7855 -0.2878 3283TIP3 OH266422 1.879 5.128 9.981 0.5332 -0.2280 0.6014 3283TIP3 H166423 1.955 5.181 10.003 0.1386 0.4962 0.2304 3283TIP3 H266424 1.876 5.061 10.049 0.8367 0.4338 1.2765 3284TIP3 OH266425 0.699 7.255 8.668 0.2606 0.2832 -0.1524 3284TIP3 H166426 0.733 7.330 8.619 1.7931 0.9126 1.6896 3284TIP3 H266427 0.769 7.189 8.663 -0.8046 -0.8004 -1.2244 3285TIP3 OH266428 0.483 5.452 8.362 -0.2813 -0.1105 -0.2408 3285TIP3 H166429 0.575 5.469 8.383 0.1129 -2.5927 0.4200 3285TIP3 H266430 0.480 5.357 8.346 -2.8806 -0.2350 0.5914 3286TIP3 OH266431 10.895 7.132 9.693 0.5377 0.2451 -0.5071 3286TIP3 H166432 10.988 7.109 9.703 0.3771 0.2065 1.1177 3286TIP3 H266433 10.872 7.175 9.775 -0.3251 2.3160 -1.7533 3287TIP3 OH266434 8.705 10.090 10.034 0.3007 -0.2738 0.2301 3287TIP3 H166435 8.701 10.185 10.047 0.1527 -0.4267 1.3697 3287TIP3 H266436 8.617 10.059 10.057 0.3207 -0.6832 -0.2308 3288TIP3 OH266437 3.102 5.858 10.779 -0.3355 -0.6434 0.3104 3288TIP3 H166438 3.100 5.889 10.689 0.0085 -0.8734 0.2224 3288TIP3 H266439 3.130 5.934 10.830 0.7670 -0.8667 0.0655 3289TIP3 OH266440 7.515 7.477 11.585 0.4748 0.2894 -0.4306 3289TIP3 H166441 7.487 7.469 11.676 -0.6242 -1.2179 -0.8616 3289TIP3 H266442 7.608 7.454 11.587 0.0163 -1.7508 0.0882 3290TIP3 OH266443 10.698 2.711 11.425 0.1131 0.3404 -0.2941 3290TIP3 H166444 10.635 2.718 11.497 -0.7536 0.4117 -1.0379 3290TIP3 H266445 10.778 2.677 11.466 -0.7664 -0.8844 0.4937 3291TIP3 OH266446 1.211 7.227 9.122 -0.1939 0.0308 0.2221 3291TIP3 H166447 1.251 7.207 9.037 1.7209 -0.1389 1.0976 3291TIP3 H266448 1.126 7.265 9.101 0.5024 0.5849 -1.7892 3292TIP3 OH266449 5.338 5.867 9.036 -0.2279 -0.2308 0.3234 3292TIP3 H166450 5.248 5.893 9.056 0.3913 0.6699 2.2348 3292TIP3 H266451 5.383 5.949 9.018 0.1354 -0.7171 -1.0838 3293TIP3 OH266452 4.821 9.145 0.961 -0.2581 0.2700 0.4513 3293TIP3 H166453 4.735 9.171 0.994 0.1195 1.5762 0.4582 3293TIP3 H266454 4.880 9.163 1.034 0.3453 1.6071 -0.3403 3294TIP3 OH266455 10.435 10.038 8.552 -0.2824 -0.1792 -0.0179 3294TIP3 H166456 10.406 9.955 8.515 0.6039 -0.0730 -0.9965 3294TIP3 H266457 10.502 10.013 8.616 1.8029 -0.1507 -2.0699 3295TIP3 OH266458 4.708 3.429 9.332 -0.5839 -0.0135 -0.0456 3295TIP3 H166459 4.724 3.337 9.311 -0.7774 0.0609 -0.5221 3295TIP3 H266460 4.699 3.430 9.428 -3.0061 -0.8811 -0.1827 3296TIP3 OH266461 5.415 11.542 5.091 -0.1582 0.1004 0.3846 3296TIP3 H166462 5.506 11.516 5.104 0.2400 1.2590 0.0750 3296TIP3 H266463 5.414 11.580 5.003 -1.1083 -0.5835 0.0900 3297TIP3 OH266464 10.401 5.121 0.602 -0.2337 -0.3216 0.5450 3297TIP3 H166465 10.329 5.111 0.664 0.6853 -1.1199 1.5212 3297TIP3 H266466 10.421 5.031 0.575 1.8494 -0.3416 1.9995 3298TIP3 OH266467 10.463 9.459 12.371 0.4702 -0.3297 0.2618 3298TIP3 H166468 10.378 9.426 12.344 -0.8564 -0.2285 3.7321 3298TIP3 H266469 10.526 9.415 12.314 -1.8040 -1.0920 -1.8261 3299TIP3 OH266470 0.369 4.046 9.830 -0.3488 0.2943 -0.0687 3299TIP3 H166471 0.350 4.009 9.916 -1.0877 0.2221 -0.2512 3299TIP3 H266472 0.400 4.135 9.849 0.6968 -0.1469 0.3293 3300TIP3 OH266473 10.630 8.055 11.240 -0.6640 0.4217 -0.6626 3300TIP3 H166474 10.686 7.978 11.244 -0.1601 0.8331 0.5136 3300TIP3 H266475 10.548 8.023 11.201 -0.9586 -1.0169 1.0471 3301TIP3 OH266476 3.542 7.647 8.796 -0.1453 -0.3929 -0.3192 3301TIP3 H166477 3.631 7.668 8.825 -0.4287 0.6528 -0.1692 3301TIP3 H266478 3.519 7.567 8.844 0.7674 -0.7668 -0.4864 3302TIP3 OH266479 5.279 9.982 9.779 0.4347 0.7659 -0.4128 3302TIP3 H166480 5.224 10.027 9.844 0.2435 -0.7810 0.5617 3302TIP3 H266481 5.369 9.995 9.810 0.2510 -2.2385 1.8701 3303TIP3 OH266482 6.778 7.356 12.036 0.3620 -0.5038 -0.4542 3303TIP3 H166483 6.785 7.306 11.954 0.3926 0.2030 -0.8848 3303TIP3 H266484 6.771 7.447 12.008 2.5187 -0.0261 0.3738 3304TIP3 OH266485 9.599 4.001 12.889 0.2783 -0.2612 0.2503 3304TIP3 H166486 9.617 4.082 12.936 -1.0625 0.9367 -1.2216 3304TIP3 H266487 9.514 3.972 12.923 0.0782 -0.2675 -0.2465 3305TIP3 OH266488 0.944 4.337 13.165 0.1530 -0.1007 -0.2796 3305TIP3 H166489 0.915 4.322 13.255 1.7630 0.0602 0.2971 3305TIP3 H266490 0.936 4.251 13.123 -0.1253 -0.2923 0.1639 3306TIP3 OH266491 7.620 3.427 10.776 0.3817 0.0834 -0.0487 3306TIP3 H166492 7.673 3.506 10.767 0.8630 0.0771 2.0573 3306TIP3 H266493 7.571 3.421 10.694 2.1088 1.2187 -1.2333 3307TIP3 OH266494 9.351 4.929 12.216 0.1768 -1.1740 0.3214 3307TIP3 H166495 9.411 4.942 12.289 0.9643 1.8772 -0.7236 3307TIP3 H266496 9.372 4.999 12.155 -0.8987 -3.2008 -2.5791 3308TIP3 OH266497 5.369 0.686 11.157 -0.3274 -0.6916 -0.4077 3308TIP3 H166498 5.409 0.707 11.072 -1.5956 -0.2068 -0.9042 3308TIP3 H266499 5.275 0.693 11.142 -0.5744 -0.4124 1.0902 3309TIP3 OH266500 3.540 5.716 12.914 -0.1721 -0.8024 -0.4816 3309TIP3 H166501 3.565 5.785 12.975 0.9049 -1.9399 0.4313 3309TIP3 H266502 3.483 5.759 12.850 0.4671 0.8992 0.0513 3310TIP3 OH266503 7.839 4.978 8.729 0.1650 0.0213 -0.5376 3310TIP3 H166504 7.764 5.034 8.747 1.3247 1.7700 -0.8190 3310TIP3 H266505 7.900 5.035 8.682 0.9418 -1.8383 -1.9230 3311TIP3 OH266506 6.850 1.159 0.095 -0.4170 0.2968 0.1458 3311TIP3 H166507 6.915 1.116 0.152 -0.0090 0.6321 -0.0577 3311TIP3 H266508 6.834 1.096 0.025 -0.7764 -0.0396 0.5237 3312TIP3 OH266509 3.910 10.993 11.611 0.0776 0.3495 -0.9305 3312TIP3 H166510 3.862 11.052 11.554 0.6240 -2.3806 -4.6559 3312TIP3 H266511 3.848 10.923 11.631 0.5646 0.1541 -0.0591 3313TIP3 OH266512 10.069 4.031 12.039 -0.1067 0.1910 0.4567 3313TIP3 H166513 10.034 3.946 12.066 0.5879 -0.4410 -0.5693 3313TIP3 H266514 10.110 4.066 12.118 -2.7485 0.8475 1.6488 3314TIP3 OH266515 10.693 3.676 9.421 -0.0194 -0.1216 0.0382 3314TIP3 H166516 10.780 3.636 9.427 0.3012 0.2384 -1.5835 3314TIP3 H266517 10.635 3.602 9.401 0.1661 -0.1570 -0.3923 3315TIP3 OH266518 1.050 1.430 0.373 0.5868 -0.1466 -0.4862 3315TIP3 H166519 1.010 1.370 0.436 0.4056 1.0478 0.5589 3315TIP3 H266520 1.143 1.407 0.373 1.3460 2.1526 3.0180 3316TIP3 OH266521 10.500 4.868 10.305 -0.4435 -0.1362 0.2191 3316TIP3 H166522 10.591 4.882 10.279 -0.7507 0.2612 -0.6870 3316TIP3 H266523 10.500 4.879 10.400 0.0849 2.1179 0.0229 3317TIP3 OH266524 8.049 9.117 9.675 -0.7693 -0.1758 0.1964 3317TIP3 H166525 8.045 9.141 9.767 -1.6518 -0.0003 0.1208 3317TIP3 H266526 8.028 9.197 9.628 0.7033 -0.0008 -0.2043 3318TIP3 OH266527 6.312 5.777 1.492 -0.0147 0.1016 0.2600 3318TIP3 H166528 6.368 5.838 1.540 -1.5245 1.1368 0.7888 3318TIP3 H266529 6.370 5.705 1.467 1.2073 0.3628 2.1482 3319TIP3 OH266530 1.169 2.246 12.230 -0.2271 -0.6409 -0.1833 3319TIP3 H166531 1.090 2.298 12.242 -0.4900 -0.8005 -1.1688 3319TIP3 H266532 1.225 2.271 12.303 -0.7228 0.3193 -0.1173 3320TIP3 OH266533 2.803 4.250 12.310 -0.3979 -0.0315 0.0797 3320TIP3 H166534 2.761 4.286 12.232 1.3950 -0.5972 -1.2036 3320TIP3 H266535 2.733 4.203 12.355 -1.6899 1.1233 -0.6529 3321TIP3 OH266536 7.202 8.274 9.981 0.5373 0.7035 -0.4935 3321TIP3 H166537 7.202 8.348 9.919 1.6709 0.7931 -0.4155 3321TIP3 H266538 7.214 8.315 10.066 -1.8301 0.6513 -0.0587 3322TIP3 OH266539 9.443 3.180 2.735 0.1270 -0.4239 0.4004 3322TIP3 H166540 9.497 3.107 2.703 0.9524 0.1721 0.3968 3322TIP3 H266541 9.459 3.251 2.672 -0.9138 -0.3260 0.2235 3323TIP3 OH266542 4.404 7.224 10.638 -0.0685 0.2817 0.1356 3323TIP3 H166543 4.399 7.175 10.557 0.3054 0.1288 0.1999 3323TIP3 H266544 4.470 7.291 10.622 -0.6739 0.8533 0.0040 3324TIP3 OH266545 10.548 4.142 11.534 -0.1847 0.5107 -0.0213 3324TIP3 H166546 10.495 4.062 11.529 0.0261 0.3093 0.7503 3324TIP3 H266547 10.538 4.183 11.448 2.6918 -2.2253 -1.8791 3325TIP3 OH266548 4.508 10.254 10.308 0.0653 0.1745 0.8187 3325TIP3 H166549 4.533 10.161 10.303 -0.6652 0.0380 -1.1116 3325TIP3 H266550 4.558 10.288 10.382 -1.4232 -2.2764 3.1109 3326TIP3 OH266551 5.754 11.537 12.120 0.0712 -0.2970 0.2919 3326TIP3 H166552 5.673 11.490 12.095 -0.3284 0.6820 -0.2999 3326TIP3 H266553 5.822 11.493 12.070 -0.6349 1.2282 -2.1650 3327TIP3 OH266554 4.843 2.689 11.813 -0.3136 -0.1701 -0.2496 3327TIP3 H166555 4.866 2.613 11.759 -1.6368 -0.6029 -0.2422 3327TIP3 H266556 4.820 2.652 11.898 1.1233 0.4550 0.4406 3328TIP3 OH266557 0.667 6.209 10.909 -0.1693 0.4353 0.2586 3328TIP3 H166558 0.726 6.188 10.837 -0.6986 0.2390 -0.1265 3328TIP3 H266559 0.708 6.170 10.986 -1.0733 -2.0227 -0.4081 3329TIP3 OH266560 1.678 1.154 9.516 -0.2473 -0.2086 0.1076 3329TIP3 H166561 1.634 1.132 9.434 1.1529 2.4248 -1.4743 3329TIP3 H266562 1.768 1.124 9.504 0.2095 1.0560 0.2555 3330TIP3 OH266563 1.764 10.851 10.786 -0.6141 0.7923 -0.1530 3330TIP3 H166564 1.716 10.887 10.711 -1.9979 0.7138 0.6732 3330TIP3 H266565 1.794 10.928 10.834 0.9588 0.8607 -1.1579 3331TIP3 OH266566 6.266 4.411 9.949 0.4688 0.9976 0.2041 3331TIP3 H166567 6.214 4.352 10.004 -0.9344 1.8646 -0.1454 3331TIP3 H266568 6.239 4.499 9.976 1.3760 1.4664 -0.3738 3332TIP3 OH266569 3.649 7.328 12.407 -0.3819 0.1606 -0.2612 3332TIP3 H166570 3.616 7.405 12.360 0.4874 0.7792 0.1229 3332TIP3 H266571 3.620 7.253 12.354 -1.8563 0.6945 -0.2644 3333TIP3 OH266572 9.050 9.022 1.893 -0.2746 -0.2963 -0.0973 3333TIP3 H166573 9.025 9.088 1.829 -0.1505 -1.5831 -1.5307 3333TIP3 H266574 9.142 9.041 1.913 -0.9055 1.4347 1.4245 3334TIP3 OH266575 10.458 10.199 9.941 -0.1419 -0.4103 -0.2136 3334TIP3 H166576 10.430 10.145 10.015 0.1243 -1.3616 -0.7728 3334TIP3 H266577 10.387 10.261 9.928 0.0301 0.1110 1.1446 3335TIP3 OH266578 4.604 1.776 12.150 -0.0898 0.3872 -0.4580 3335TIP3 H166579 4.600 1.850 12.090 -0.4536 0.8219 0.0888 3335TIP3 H266580 4.514 1.744 12.154 0.1699 -0.4690 -1.1523 3336TIP3 OH266581 11.045 6.494 12.149 0.1892 -0.5977 -0.2522 3336TIP3 H166582 11.048 6.409 12.103 -2.1875 -0.9005 0.0227 3336TIP3 H266583 10.990 6.477 12.225 0.0051 1.1124 0.0165 3337TIP3 OH266584 0.742 5.929 10.750 -0.1986 -0.5584 0.5230 3337TIP3 H166585 0.733 5.917 10.844 1.6674 1.5274 1.0716 3337TIP3 H266586 0.811 5.868 10.724 -1.3779 -1.8306 0.2716 3338TIP3 OH266587 4.009 4.001 10.183 0.4135 0.2177 -0.0144 3338TIP3 H166588 4.073 3.977 10.116 0.1668 -2.2056 0.5265 3338TIP3 H266589 3.989 4.093 10.165 2.9924 0.6783 -1.0537 3339TIP3 OH266590 0.180 3.963 10.671 0.0223 0.2861 0.1841 3339TIP3 H166591 0.096 3.964 10.625 -0.0236 -0.2038 0.2535 3339TIP3 H266592 0.156 3.954 10.764 0.0855 1.9282 0.3831 3340TIP3 OH266593 3.953 5.013 10.936 -0.0530 0.0610 0.4139 3340TIP3 H166594 3.943 5.093 10.987 -0.7860 -0.0578 0.4751 3340TIP3 H266595 3.986 4.948 10.998 2.5657 0.8166 -0.1007 3341TIP3 OH266596 6.854 10.564 12.165 0.6147 0.1252 0.3036 3341TIP3 H166597 6.920 10.592 12.228 0.2854 -0.3184 0.8487 3341TIP3 H266598 6.811 10.645 12.137 -0.0512 0.2297 1.5508 3342TIP3 OH266599 1.523 6.515 12.292 0.1188 -0.0803 0.2457 3342TIP3 H166600 1.483 6.428 12.282 0.6625 -0.8815 3.6425 3342TIP3 H266601 1.510 6.557 12.208 -2.3289 -2.5664 -0.7937 3343TIP3 OH266602 2.050 1.380 0.704 0.1720 -0.4297 -0.1394 3343TIP3 H166603 2.035 1.419 0.618 -0.4591 -2.1413 -0.8405 3343TIP3 H266604 2.129 1.326 0.692 -0.4898 -1.4685 0.0496 3344TIP3 OH266605 10.028 6.350 9.968 -0.3606 0.0622 0.1575 3344TIP3 H166606 9.960 6.394 10.020 -0.6328 -1.0952 0.8017 3344TIP3 H266607 10.026 6.395 9.883 -0.2025 1.7035 0.9904 3345TIP3 OH266608 4.412 10.062 12.423 0.2317 0.5524 0.2813 3345TIP3 H166609 4.340 10.102 12.373 -0.0957 0.1157 0.3961 3345TIP3 H266610 4.398 10.090 12.513 -0.3322 -0.2666 0.4631 3346TIP3 OH266611 10.604 3.619 12.534 0.9035 0.2828 -0.3197 3346TIP3 H166612 10.661 3.666 12.473 1.3239 -0.8464 -0.8247 3346TIP3 H266613 10.516 3.631 12.499 0.9757 0.9174 -0.2905 3347TIP3 OH266614 8.460 3.095 2.572 0.1212 -0.4826 -0.2345 3347TIP3 H166615 8.523 3.144 2.626 -1.5519 0.3919 1.0117 3347TIP3 H266616 8.495 3.100 2.483 0.9075 1.4886 0.1472 3348TIP3 OH266617 5.724 7.553 0.982 -0.5138 -0.0334 0.0406 3348TIP3 H166618 5.709 7.596 1.066 0.8476 -0.7597 0.6993 3348TIP3 H266619 5.788 7.484 1.002 -0.6965 -0.6795 -1.4619 3349TIP3 OH266620 9.796 2.088 3.573 0.2944 0.4990 0.0621 3349TIP3 H166621 9.856 2.159 3.549 0.4664 -0.0484 -1.2067 3349TIP3 H266622 9.724 2.131 3.618 0.4941 1.4564 -0.5071 3350TIP3 OH266623 0.417 3.612 10.108 -0.3003 0.0680 0.2597 3350TIP3 H166624 0.421 3.700 10.145 2.3306 0.1502 -0.0165 3350TIP3 H266625 0.488 3.610 10.044 -0.1382 -2.3339 0.4259 3351TIP3 OH266626 1.593 5.951 10.274 -0.0057 0.1628 -0.1071 3351TIP3 H166627 1.584 5.937 10.368 -2.3864 -1.8527 -0.5508 3351TIP3 H266628 1.688 5.957 10.260 0.4440 -0.2204 2.2866 3352TIP3 OH266629 1.530 5.733 10.955 0.0234 -0.3732 0.3946 3352TIP3 H166630 1.588 5.788 11.008 0.5163 -1.9763 1.5672 3352TIP3 H266631 1.556 5.643 10.975 -1.3627 -1.0820 -0.7947 3353TIP3 OH266632 11.053 0.348 8.899 0.3111 0.4133 0.5872 3353TIP3 H166633 11.069 0.329 8.807 -0.3113 -0.2897 0.6140 3353TIP3 H266634 11.035 0.442 8.901 0.9036 0.5444 0.0844 3354TIP3 OH266635 3.615 9.698 10.428 -0.1061 -0.2025 0.2287 3354TIP3 H166636 3.618 9.674 10.520 0.2899 1.3927 0.6601 3354TIP3 H266637 3.586 9.789 10.427 1.4615 0.3415 -1.0900 3355TIP3 OH266638 4.022 10.464 12.821 -0.3546 0.7977 -0.0451 3355TIP3 H166639 4.043 10.518 12.898 -1.6238 2.1083 -0.5690 3355TIP3 H266640 4.079 10.497 12.752 0.4473 -0.0593 0.1913 3356TIP3 OH266641 7.323 2.791 12.887 -0.1130 -0.6142 -0.4361 3356TIP3 H166642 7.298 2.702 12.863 1.3775 -1.0419 -0.4834 3356TIP3 H266643 7.241 2.839 12.887 -1.0521 -2.1370 0.2617 3357TIP3 OH266644 2.181 3.318 10.390 -0.2562 0.2745 0.3113 3357TIP3 H166645 2.101 3.328 10.442 0.6039 -1.2576 2.0457 3357TIP3 H266646 2.251 3.316 10.455 1.1629 1.0965 -1.1434 3358TIP3 OH266647 0.796 11.458 9.588 0.2147 -0.2732 -0.3594 3358TIP3 H166648 0.808 11.367 9.614 3.1744 -0.0784 -0.6711 3358TIP3 H266649 0.794 11.456 9.492 -1.4843 -0.1212 -0.3595 3359TIP3 OH266650 5.214 2.285 9.658 -0.3022 0.4842 -0.1941 3359TIP3 H166651 5.192 2.264 9.568 -1.1036 -0.4059 0.1891 3359TIP3 H266652 5.306 2.312 9.655 -0.6831 1.7312 -1.4445 3360TIP3 OH266653 1.246 4.474 8.402 -0.4451 0.3003 -0.0334 3360TIP3 H166654 1.187 4.549 8.415 0.6163 1.0851 0.5064 3360TIP3 H266655 1.310 4.506 8.338 -0.7840 -0.6573 -0.8700 3361TIP3 OH266656 0.299 4.755 9.665 0.1112 -0.3341 0.0979 3361TIP3 H166657 0.354 4.833 9.663 -1.6466 0.9558 -1.0192 3361TIP3 H266658 0.348 4.690 9.616 1.8723 -0.1688 1.5337 3362TIP3 OH266659 1.386 2.097 1.724 -0.5337 -0.0449 0.1416 3362TIP3 H166660 1.324 2.052 1.667 -0.0939 0.2003 -0.5471 3362TIP3 H266661 1.463 2.111 1.669 0.2332 -0.5658 1.0565 3363TIP3 OH266662 10.471 3.933 12.230 0.1050 -0.2432 0.1650 3363TIP3 H166663 10.435 3.924 12.318 -1.3964 -0.3725 -0.4164 3363TIP3 H266664 10.480 3.843 12.198 -2.6157 -0.2171 -0.9877 3364TIP3 OH266665 9.923 11.520 13.189 -0.3161 -0.5978 -0.2210 3364TIP3 H166666 9.873 11.451 13.144 1.4813 -1.4024 -1.0838 3364TIP3 H266667 9.974 11.474 13.255 -0.2843 0.1414 0.2794 3365TIP3 OH266668 7.862 6.856 11.870 0.3532 0.2619 -0.1057 3365TIP3 H166669 7.834 6.812 11.790 -0.9391 -1.7011 1.3461 3365TIP3 H266670 7.796 6.923 11.885 -1.5056 -1.7069 1.1336 3366TIP3 OH266671 9.285 7.511 4.952 0.2819 0.0351 -0.2559 3366TIP3 H166672 9.331 7.428 4.940 3.2557 1.5190 -0.2303 3366TIP3 H266673 9.290 7.554 4.867 -1.5215 0.0886 -0.3594 3367TIP3 OH266674 6.517 1.906 2.337 -0.3584 -0.5070 -0.2695 3367TIP3 H166675 6.549 1.920 2.426 1.3549 1.3883 -1.1252 3367TIP3 H266676 6.430 1.947 2.337 -0.4689 -0.7185 0.5755 3368TIP3 OH266677 8.951 8.902 8.955 -0.1886 0.5494 0.2210 3368TIP3 H166678 8.976 8.886 8.864 -0.8686 -1.5692 0.3402 3368TIP3 H266679 8.863 8.938 8.949 -0.3166 0.2154 0.0219 3369TIP3 OH266680 1.518 5.749 11.258 0.4645 0.1056 -0.2214 3369TIP3 H166681 1.510 5.844 11.268 0.0901 -0.0073 0.6245 3369TIP3 H266682 1.509 5.715 11.347 3.3282 -0.5541 -0.0854 3370TIP3 OH266683 3.594 7.162 8.845 -0.0225 -0.1277 -0.6391 3370TIP3 H166684 3.615 7.094 8.910 -2.0050 -0.6633 -0.5058 3370TIP3 H266685 3.645 7.137 8.768 1.4437 -0.1574 0.3030 3371TIP3 OH266686 0.452 3.548 9.259 -0.2013 -0.3188 -1.0392 3371TIP3 H166687 0.521 3.561 9.324 -0.9789 -0.3592 -0.1952 3371TIP3 H266688 0.497 3.507 9.185 0.3456 -2.1052 0.2198 3372TIP3 OH266689 5.172 8.250 10.052 -0.0745 -0.3420 0.2736 3372TIP3 H166690 5.260 8.264 10.018 -0.7184 -1.9452 -2.2868 3372TIP3 H266691 5.186 8.204 10.135 1.4704 -0.1455 0.1567 3373TIP3 OH266692 0.903 5.028 1.477 0.2289 0.0770 0.0388 3373TIP3 H166693 0.940 5.101 1.427 -1.4415 1.2385 0.4032 3373TIP3 H266694 0.834 4.994 1.420 1.5037 -1.7769 -0.4638 3374TIP3 OH266695 2.159 5.534 11.344 0.1977 -0.6748 0.4525 3374TIP3 H166696 2.118 5.456 11.306 -0.7682 -0.5407 1.1623 3374TIP3 H266697 2.202 5.577 11.270 1.6889 -2.4256 0.2405 3375TIP3 OH266698 0.406 6.304 9.705 -0.6682 0.3488 -0.6014 3375TIP3 H166699 0.436 6.291 9.615 -0.4683 -1.3015 -0.3414 3375TIP3 H266700 0.423 6.396 9.723 -0.8950 0.7647 -2.3093 3376TIP3 OH266701 3.502 0.050 12.506 0.3216 -0.1639 -0.6507 3376TIP3 H166702 3.520 0.108 12.580 1.9567 -2.9327 1.2654 3376TIP3 H266703 3.409 0.029 12.514 0.9402 -2.4141 2.3192 3377TIP3 OH266704 4.455 5.888 10.786 -0.0348 0.0281 0.1694 3377TIP3 H166705 4.428 5.971 10.825 1.2158 0.2031 0.7153 3377TIP3 H266706 4.447 5.901 10.692 -2.3394 -0.1313 0.2860 3378TIP3 OH266707 5.618 3.291 11.069 0.6360 -0.0079 -0.4574 3378TIP3 H166708 5.571 3.359 11.117 1.6063 0.4902 -0.1835 3378TIP3 H266709 5.689 3.265 11.128 0.4135 -1.0991 -0.6558 3379TIP3 OH266710 4.436 10.806 2.981 0.2391 0.1737 0.3369 3379TIP3 H166711 4.528 10.802 2.955 0.3807 0.7486 0.7227 3379TIP3 H266712 4.396 10.866 2.917 0.0394 -0.4062 -0.0853 3380TIP3 OH266713 9.885 3.637 11.037 0.0684 -0.1071 -0.1583 3380TIP3 H166714 9.811 3.662 10.981 -1.6359 -1.4253 1.3791 3380TIP3 H266715 9.918 3.556 10.999 -0.1257 -0.2058 -0.1194 3381TIP3 OH266716 5.907 6.621 0.402 -0.4828 0.3413 0.0681 3381TIP3 H166717 5.903 6.716 0.419 -1.5826 0.7176 -1.9729 3381TIP3 H266718 5.822 6.588 0.433 -0.6046 0.2465 -0.3624 3382TIP3 OH266719 6.318 4.679 1.879 0.0832 -0.0023 0.2421 3382TIP3 H166720 6.260 4.686 1.803 1.6968 -0.1571 -1.0600 3382TIP3 H266721 6.335 4.770 1.905 -0.2104 0.0624 0.2074 3383TIP3 OH266722 10.846 8.886 9.015 0.2181 0.0048 -0.5797 3383TIP3 H166723 10.829 8.956 8.951 -2.4033 0.8264 0.8342 3383TIP3 H266724 10.825 8.805 8.969 -0.4322 0.4912 -1.1702 3384TIP3 OH266725 6.703 7.980 4.432 -0.1035 -0.1181 0.0919 3384TIP3 H166726 6.736 7.968 4.521 -1.2487 -1.6041 0.3593 3384TIP3 H266727 6.642 7.907 4.419 -2.5679 1.9434 -0.7127 3385TIP3 OH266728 8.115 7.026 8.198 0.1746 0.0635 -0.1216 3385TIP3 H166729 8.045 7.008 8.135 2.1200 1.0106 -2.6875 3385TIP3 H266730 8.103 7.118 8.222 0.7291 0.3172 -0.8148 3386TIP3 OH266731 6.587 9.881 13.206 1.1647 0.5803 -0.7656 3386TIP3 H166732 6.497 9.910 13.192 0.7974 -0.5130 -0.8244 3386TIP3 H266733 6.616 9.851 13.119 1.3865 0.4151 -0.6368 3387TIP3 OH266734 11.056 8.525 11.933 0.2949 -0.2420 -0.1002 3387TIP3 H166735 11.095 8.444 11.966 -0.5741 -1.1802 -1.3297 3387TIP3 H266736 11.106 8.545 11.854 0.1898 0.1751 -0.0638 3388TIP3 OH266737 9.479 2.217 11.164 0.4096 0.1566 0.4861 3388TIP3 H166738 9.529 2.135 11.162 1.9853 1.0330 1.1481 3388TIP3 H266739 9.473 2.239 11.257 0.0900 0.8341 0.3173 3389TIP3 OH266740 9.370 4.148 3.811 0.1362 0.1192 0.3563 3389TIP3 H166741 9.310 4.090 3.858 -0.6164 0.5510 -0.0522 3389TIP3 H266742 9.456 4.124 3.844 -0.1131 -1.4514 -0.0071 3390TIP3 OH266743 7.978 5.771 10.867 -0.3033 0.2005 0.1702 3390TIP3 H166744 7.909 5.779 10.932 -0.1824 0.8154 0.2214 3390TIP3 H266745 8.058 5.799 10.912 0.2629 -1.8886 0.5726 3391TIP3 OH266746 2.331 4.686 8.508 0.4728 -0.0586 -0.1720 3391TIP3 H166747 2.386 4.762 8.526 -1.5670 1.2173 1.1123 3391TIP3 H266748 2.340 4.632 8.587 1.3225 -0.7864 -0.7584 3392TIP3 OH266749 1.021 0.328 12.259 0.0808 0.3681 0.1051 3392TIP3 H166750 1.034 0.418 12.288 2.6304 -0.2679 1.1516 3392TIP3 H266751 0.964 0.336 12.182 -0.1982 2.7972 0.4844 3393TIP3 OH266752 10.557 4.901 11.383 0.0645 -0.1659 -0.3160 3393TIP3 H166753 10.606 4.851 11.449 -0.9659 0.4511 0.9446 3393TIP3 H266754 10.625 4.933 11.323 1.0559 -0.5640 0.5561 3394TIP3 OH266755 5.196 5.104 9.268 -0.4289 -0.0283 -0.0739 3394TIP3 H166756 5.163 5.017 9.287 -0.3173 0.3316 2.0209 3394TIP3 H266757 5.118 5.160 9.264 -0.3925 0.0331 0.0918 3395TIP3 OH266758 8.666 4.611 11.715 -0.3422 0.6098 0.3152 3395TIP3 H166759 8.620 4.540 11.671 -1.2439 0.3560 1.6291 3395TIP3 H266760 8.606 4.685 11.711 -0.8576 0.3169 1.9125 3396TIP3 OH266761 2.136 5.274 8.871 -0.0399 -0.0386 -0.1670 3396TIP3 H166762 2.049 5.313 8.872 0.0558 0.3115 -1.9395 3396TIP3 H266763 2.189 5.336 8.821 1.1143 -0.5000 0.4512 3397TIP3 OH266764 7.605 3.136 10.720 -0.1574 -0.6971 -0.3075 3397TIP3 H166765 7.642 3.182 10.795 -1.1732 0.7291 -0.6542 3397TIP3 H266766 7.583 3.205 10.658 0.3645 -1.8280 -1.8026 3398TIP3 OH266767 2.320 7.866 9.676 -0.0797 0.7416 0.3892 3398TIP3 H166768 2.321 7.771 9.673 -1.8853 0.7016 -1.2100 3398TIP3 H266769 2.317 7.887 9.769 -1.8260 -0.8779 0.7728 3399TIP3 OH266770 5.926 3.072 0.247 -0.3982 -0.0810 0.1683 3399TIP3 H166771 5.999 3.092 0.306 0.0055 1.8491 -0.8996 3399TIP3 H266772 5.944 2.983 0.216 0.7348 -0.1617 1.0105 3400TIP3 OH266773 5.297 8.024 9.479 0.1334 0.0817 0.1065 3400TIP3 H166774 5.207 8.058 9.474 0.4161 0.8288 0.1509 3400TIP3 H266775 5.285 7.932 9.504 -0.7381 -0.4212 -1.8916 3401TIP3 OH266776 2.276 2.833 12.005 -0.3153 0.1500 1.0505 3401TIP3 H166777 2.303 2.925 12.010 0.3643 0.0412 -0.3802 3401TIP3 H266778 2.341 2.786 12.057 -1.2029 0.5554 2.5943 3402TIP3 OH266779 5.652 7.062 8.531 -0.3111 -0.2022 0.0423 3402TIP3 H166780 5.689 6.993 8.586 -0.8274 -1.1449 -0.7472 3402TIP3 H266781 5.702 7.141 8.553 -0.2970 -0.6150 1.6122 3403TIP3 OH266782 6.867 5.760 10.358 0.2346 0.0047 -0.4384 3403TIP3 H166783 6.828 5.844 10.336 0.2459 0.1405 0.0413 3403TIP3 H266784 6.796 5.712 10.402 0.9812 0.7982 1.7661 3404TIP3 OH266785 0.739 11.029 11.991 -0.1684 0.2680 -0.5734 3404TIP3 H166786 0.809 11.081 11.949 0.6023 -0.3257 -0.0497 3404TIP3 H266787 0.741 10.945 11.945 0.6525 -0.3727 0.5690 3405TIP3 OH266788 9.429 1.286 11.877 0.1337 -0.0330 -0.4609 3405TIP3 H166789 9.345 1.240 11.868 0.7614 -1.4501 0.4926 3405TIP3 H266790 9.483 1.252 11.805 0.7747 -1.2685 0.5549 3406TIP3 OH266791 6.194 9.800 10.220 0.1467 -0.2522 -0.1554 3406TIP3 H166792 6.144 9.737 10.272 0.8882 -1.3871 -0.7714 3406TIP3 H266793 6.276 9.755 10.200 0.0908 0.3306 -1.8647 3407TIP3 OH266794 9.645 7.392 10.771 0.1282 -0.2854 -0.3899 3407TIP3 H166795 9.610 7.421 10.687 -1.6131 1.8033 0.9503 3407TIP3 H266796 9.572 7.344 10.812 -0.6872 2.4877 1.6660 3408TIP3 OH266797 2.599 9.829 10.254 0.0011 -0.7905 0.3802 3408TIP3 H166798 2.653 9.759 10.289 -1.0259 -2.0607 -0.4997 3408TIP3 H266799 2.550 9.862 10.329 1.0746 -0.4530 0.9478 3409TIP3 OH266800 3.824 9.850 11.820 -0.4788 -0.3464 -0.2947 3409TIP3 H166801 3.849 9.862 11.729 -0.4065 1.2763 -0.0952 3409TIP3 H266802 3.907 9.846 11.868 -0.5241 -0.8220 -0.2466 3410TIP3 OH266803 1.598 3.100 8.530 0.4960 -0.1848 0.3902 3410TIP3 H166804 1.632 3.138 8.611 1.8220 -0.1509 -0.1612 3410TIP3 H266805 1.631 3.011 8.529 1.7142 0.2521 -0.7929 3411TIP3 OH266806 6.806 9.280 2.927 0.5047 -0.3181 -0.2988 3411TIP3 H166807 6.880 9.221 2.911 0.3812 -0.4200 -0.4846 3411TIP3 H266808 6.794 9.326 2.845 -0.3139 -1.0491 -0.6021 3412TIP3 OH266809 0.079 7.555 0.089 0.0109 0.2640 0.4151 3412TIP3 H166810 -0.016 7.568 0.086 0.0236 0.4598 0.8035 3412TIP3 H266811 0.113 7.635 0.129 0.1656 -0.5756 2.0342 3413TIP3 OH266812 3.458 6.236 10.634 0.3147 -0.4926 0.0063 3413TIP3 H166813 3.401 6.298 10.589 0.8489 -1.3676 -1.9909 3413TIP3 H266814 3.547 6.264 10.612 0.6241 -0.6640 0.9528 3414TIP3 OH266815 4.678 7.098 10.298 -0.0604 -0.2262 -0.3723 3414TIP3 H166816 4.691 7.128 10.208 -0.9643 0.3021 -0.3322 3414TIP3 H266817 4.634 7.014 10.289 -0.2342 -0.1294 -0.4173 3415TIP3 OH266818 9.875 8.279 9.195 0.5175 0.3305 0.1392 3415TIP3 H166819 9.907 8.345 9.134 -0.4065 0.9788 0.3270 3415TIP3 H266820 9.953 8.246 9.238 1.1942 -0.1476 -1.3852 3416TIP3 OH266821 10.236 1.345 0.279 0.7501 -0.5831 0.4436 3416TIP3 H166822 10.256 1.380 0.365 2.2758 -0.3164 0.0064 3416TIP3 H266823 10.321 1.333 0.237 0.0608 -1.0863 -0.8824 3417TIP3 OH266824 1.592 6.537 9.783 0.4872 -0.1068 -0.0192 3417TIP3 H166825 1.514 6.511 9.831 -0.3369 2.5198 0.1974 3417TIP3 H266826 1.639 6.455 9.767 -2.0184 -1.7042 0.3145 3418TIP3 OH266827 5.253 8.936 11.129 -0.4710 -0.0594 0.2414 3418TIP3 H166828 5.226 8.891 11.208 -0.8018 1.0437 0.7802 3418TIP3 H266829 5.312 9.006 11.159 -1.7762 1.3294 -0.2819 3419TIP3 OH266830 6.353 2.003 0.681 0.1506 0.1780 -0.0162 3419TIP3 H166831 6.259 2.003 0.660 0.1217 1.1023 0.0478 3419TIP3 H266832 6.356 2.001 0.776 0.1978 0.0527 -0.0207 3420TIP3 OH266833 1.988 5.804 12.768 -0.4402 0.4551 0.0801 3420TIP3 H166834 1.915 5.851 12.808 -0.9540 -0.7351 0.5920 3420TIP3 H266835 1.993 5.837 12.678 -1.1314 1.0740 0.2662 3421TIP3 OH266836 7.360 7.566 10.911 0.2805 0.1903 -0.0272 3421TIP3 H166837 7.454 7.581 10.923 0.1787 1.2026 -0.4210 3421TIP3 H266838 7.331 7.637 10.854 -0.4117 -1.0876 -1.3357 3422TIP3 OH266839 1.482 4.159 11.723 -0.3700 -0.2575 -0.3278 3422TIP3 H166840 1.570 4.194 11.711 0.9539 -2.8958 0.9426 3422TIP3 H266841 1.464 4.111 11.642 0.1670 -1.2375 0.1145 3423TIP3 OH266842 5.572 1.924 4.017 0.0389 0.1073 -0.0080 3423TIP3 H166843 5.568 1.843 4.068 1.6271 1.0073 1.6659 3423TIP3 H266844 5.614 1.897 3.935 2.8225 -0.4446 1.4635 3424TIP3 OH266845 7.574 3.853 2.242 -0.3287 0.2629 -0.1495 3424TIP3 H166846 7.510 3.898 2.186 1.1232 1.3216 -1.0474 3424TIP3 H266847 7.554 3.760 2.232 0.0994 0.3820 -2.8111 3425TIP3 OH266848 0.480 6.396 12.044 -0.0594 -0.3059 0.0131 3425TIP3 H166849 0.525 6.388 11.960 -0.3721 -0.6121 -0.1271 3425TIP3 H266850 0.533 6.458 12.094 0.6799 -0.8797 -0.0442 3426TIP3 OH266851 10.364 5.654 8.658 -0.4938 -0.1826 -0.4273 3426TIP3 H166852 10.436 5.711 8.686 -1.3411 0.2807 0.8912 3426TIP3 H266853 10.389 5.626 8.570 2.3057 -1.7120 0.7128 3427TIP3 OH266854 11.430 3.265 11.495 0.3215 0.3981 -0.2511 3427TIP3 H166855 11.507 3.262 11.439 -0.6057 1.2812 -1.6402 3427TIP3 H266856 11.383 3.183 11.476 -0.6425 1.2666 -1.7938 3428TIP3 OH266857 7.075 2.850 12.649 0.4105 -0.0869 -0.1516 3428TIP3 H166858 7.163 2.866 12.614 -0.3093 0.9206 -1.5857 3428TIP3 H266859 7.017 2.898 12.590 -0.9119 1.6235 2.3708 3429TIP3 OH266860 7.773 0.829 2.198 0.3606 -0.1652 -0.3662 3429TIP3 H166861 7.782 0.739 2.228 -1.0703 -0.0633 0.4530 3429TIP3 H266862 7.795 0.826 2.105 0.3234 -1.3507 -0.3434 3430TIP3 OH266863 6.604 2.846 13.389 0.3819 -0.2516 0.2707 3430TIP3 H166864 6.678 2.810 13.437 1.6475 -0.2895 -1.6202 3430TIP3 H266865 6.609 2.941 13.404 -1.4002 -0.4807 3.0843 3431TIP3 OH266866 0.423 0.269 10.189 -0.4870 -0.2701 -0.1594 3431TIP3 H166867 0.507 0.229 10.168 0.0610 0.0204 1.3741 3431TIP3 H266868 0.360 0.222 10.135 0.5668 -0.9411 -0.8423 3432TIP3 OH266869 0.452 8.569 8.942 -0.7138 -0.2885 -0.5654 3432TIP3 H166870 0.510 8.629 8.989 -1.7449 1.2834 -1.2004 3432TIP3 H266871 0.416 8.622 8.871 -2.5843 -1.3022 -0.4456 3433TIP3 OH266872 0.286 1.076 12.729 -0.1117 0.4247 0.3076 3433TIP3 H166873 0.221 1.140 12.699 -2.5262 -0.4086 3.2631 3433TIP3 H266874 0.275 1.002 12.670 -0.6576 0.9240 -0.2413 3434TIP3 OH266875 3.669 3.033 11.542 -0.3481 -0.2895 0.0537 3434TIP3 H166876 3.743 3.060 11.596 0.0980 -1.3098 -0.0238 3434TIP3 H266877 3.677 2.937 11.536 -2.9895 -0.7180 1.9692 3435TIP3 OH266878 3.185 4.360 8.475 0.1157 0.5338 -0.6305 3435TIP3 H166879 3.226 4.293 8.421 -0.0919 0.3253 -0.5316 3435TIP3 H266880 3.116 4.397 8.421 -1.1753 -0.7909 0.0341 3436TIP3 OH266881 -0.010 3.311 8.588 0.3501 -0.5093 0.0891 3436TIP3 H166882 0.059 3.374 8.568 0.0735 0.1612 1.2020 3436TIP3 H266883 -0.018 3.259 8.508 1.9768 -0.4528 -0.1408 3437TIP3 OH266884 5.083 8.162 12.844 -0.3655 -0.1408 0.0431 3437TIP3 H166885 5.058 8.254 12.833 2.5374 0.8219 0.6565 3437TIP3 H266886 5.032 8.132 12.920 -1.9248 0.6560 -0.6345 3438TIP3 OH266887 5.748 0.808 11.924 0.8227 0.2801 0.4808 3438TIP3 H166888 5.693 0.864 11.870 -1.7264 -0.9201 1.6867 3438TIP3 H266889 5.735 0.720 11.889 -0.2457 -0.4052 2.4141 3439TIP3 OH266890 5.301 4.986 1.700 -0.7571 -0.1976 0.1846 3439TIP3 H166891 5.292 5.073 1.662 -0.8430 0.2574 1.2228 3439TIP3 H266892 5.365 4.997 1.770 1.3718 -1.5514 -1.4131 3440TIP3 OH266893 10.351 9.190 9.921 0.5200 -0.0475 -0.2199 3440TIP3 H166894 10.429 9.155 9.876 1.0666 -0.2740 0.8737 3440TIP3 H266895 10.366 9.284 9.925 1.0197 -0.1470 0.4788 3441TIP3 OH266896 8.869 1.422 1.944 0.5896 -0.1698 -0.1743 3441TIP3 H166897 8.899 1.505 1.982 -0.6742 0.2252 0.0140 3441TIP3 H266898 8.774 1.426 1.950 0.4718 -1.2577 -0.9893 3442TIP3 OH266899 10.837 3.732 0.499 0.0332 0.4517 -0.0121 3442TIP3 H166900 10.850 3.648 0.455 -1.9661 -0.0696 0.3202 3442TIP3 H266901 10.905 3.788 0.463 0.6942 -0.9758 -1.0953 3443TIP3 OH266902 7.015 5.040 10.469 0.2193 0.0480 0.5981 3443TIP3 H166903 7.078 4.998 10.411 -0.7180 -2.0405 0.9697 3443TIP3 H266904 6.958 5.090 10.412 -0.9486 -2.3070 -0.4112 3444TIP3 OH266905 4.065 6.613 9.800 -0.5372 0.4035 0.1811 3444TIP3 H166906 4.065 6.608 9.705 -0.6043 -2.3543 0.2477 3444TIP3 H266907 4.150 6.650 9.823 -0.4442 0.9015 -0.9309 3445TIP3 OH266908 4.804 6.982 0.048 0.2432 0.1346 -0.3509 3445TIP3 H166909 4.811 7.061 -0.005 0.0683 0.0935 -0.4378 3445TIP3 H266910 4.791 7.014 0.138 0.5081 0.2038 -0.3357 3446TIP3 OH266911 3.353 3.055 10.084 0.2559 0.5206 0.4209 3446TIP3 H166912 3.395 3.139 10.066 1.4822 -0.4099 -1.2828 3446TIP3 H266913 3.416 2.989 10.056 -0.5038 -1.0206 2.0955 3447TIP3 OH266914 0.114 1.797 0.986 -0.0281 0.1075 -0.0401 3447TIP3 H166915 0.092 1.707 1.011 -1.5856 0.8766 1.5976 3447TIP3 H266916 0.193 1.817 1.037 0.5166 -0.4183 -0.6621 3448TIP3 OH266917 10.458 8.933 10.234 -0.1067 0.4415 0.3826 3448TIP3 H166918 10.413 8.900 10.156 1.3290 -0.1304 -0.2449 3448TIP3 H266919 10.392 8.985 10.280 -1.4439 -0.5064 -0.3939 3449TIP3 OH266920 7.016 11.267 11.103 0.1755 0.2792 0.5379 3449TIP3 H166921 6.953 11.307 11.164 -3.5756 -1.2643 -2.0097 3449TIP3 H266922 7.035 11.181 11.141 -1.4106 -0.3028 0.0876 3450TIP3 OH266923 3.210 9.935 1.711 0.2971 0.3851 0.0370 3450TIP3 H166924 3.229 10.020 1.672 0.6294 0.1549 -0.3104 3450TIP3 H266925 3.289 9.883 1.695 -0.5107 -0.5235 -1.2422 3451TIP3 OH266926 10.295 5.069 10.276 -0.2899 -0.8015 -0.3298 3451TIP3 H166927 10.217 5.017 10.296 -0.0499 -1.0437 -0.0156 3451TIP3 H266928 10.346 5.069 10.358 -0.4706 0.2575 -0.1994 3452TIP3 OH266929 9.053 5.776 10.205 0.6518 -0.2864 0.4333 3452TIP3 H166930 9.109 5.817 10.139 0.9071 0.7127 1.2469 3452TIP3 H266931 9.089 5.804 10.288 1.5983 -3.1616 1.1223 3453TIP3 OH266932 3.459 7.267 11.880 0.4180 -0.1759 -0.3300 3453TIP3 H166933 3.509 7.194 11.916 0.4311 0.3621 0.8020 3453TIP3 H266934 3.402 7.294 11.953 -1.1863 -0.4637 -1.4106 3454TIP3 OH266935 5.060 5.618 10.597 -0.2090 -0.0017 0.5453 3454TIP3 H166936 5.014 5.673 10.533 -0.2808 -1.4055 -0.6715 3454TIP3 H266937 5.148 5.654 10.601 -0.2058 0.1129 -0.3666 3455TIP3 OH266938 2.766 3.379 10.406 -0.1830 0.0704 0.1796 3455TIP3 H166939 2.809 3.312 10.459 0.7284 -1.3947 -2.2394 3455TIP3 H266940 2.779 3.461 10.454 2.9699 -0.7428 0.8949 3456TIP3 OH266941 1.459 0.723 11.542 -0.1204 0.2207 -0.1230 3456TIP3 H166942 1.443 0.746 11.634 -0.4822 -0.5093 0.0061 3456TIP3 H266943 1.412 0.789 11.492 -0.1666 0.4516 0.2192 3457TIP3 OH266944 1.319 5.996 12.091 0.2517 0.0273 -0.4731 3457TIP3 H166945 1.386 5.933 12.118 -0.2700 -0.2653 0.1693 3457TIP3 H266946 1.253 5.993 12.161 0.6379 1.9280 0.0357 3458TIP3 OH266947 10.167 3.168 10.671 -0.0270 -0.2913 -0.4898 3458TIP3 H166948 10.072 3.182 10.676 -0.1299 -1.1245 0.1958 3458TIP3 H266949 10.182 3.091 10.727 0.9383 -0.6947 -1.2778 3459TIP3 OH266950 9.886 11.251 10.978 -0.4548 -0.5433 0.3982 3459TIP3 H166951 9.979 11.259 11.000 -0.9767 0.2346 2.5216 3459TIP3 H266952 9.886 11.214 10.889 1.8888 0.5710 -0.1549 3460TIP3 OH266953 2.975 10.584 10.387 0.2210 0.4562 0.5349 3460TIP3 H166954 3.035 10.655 10.409 0.9049 -0.7089 2.6835 3460TIP3 H266955 3.011 10.507 10.431 -1.2751 -0.9271 -0.5367 3461TIP3 OH266956 10.307 5.685 11.763 -0.4953 -0.1620 -0.2392 3461TIP3 H166957 10.323 5.764 11.711 -1.8776 0.1869 -0.1771 3461TIP3 H266958 10.308 5.614 11.699 1.3509 -0.2136 -0.2176 3462TIP3 OH266959 3.316 10.750 9.684 -0.1509 -0.1476 0.0412 3462TIP3 H166960 3.335 10.678 9.624 -0.2175 -0.1158 -0.0183 3462TIP3 H266961 3.395 10.803 9.684 -0.6797 0.6981 -1.2041 3463TIP3 OH266962 3.864 10.224 12.869 0.2283 0.4310 -0.5782 3463TIP3 H166963 3.921 10.300 12.870 0.0009 0.6252 -1.5207 3463TIP3 H266964 3.899 10.168 12.800 0.3093 -0.2626 0.0074 3464TIP3 OH266965 5.131 9.157 13.465 0.1201 -0.1889 0.6143 3464TIP3 H166966 5.076 9.174 13.542 -0.8485 0.9127 -0.2666 3464TIP3 H266967 5.107 9.069 13.437 -0.4185 -0.1271 0.8730 3465TIP3 OH266968 4.825 10.202 9.503 0.2329 -0.2126 0.2421 3465TIP3 H166969 4.857 10.268 9.441 1.2375 0.8950 1.8451 3465TIP3 H266970 4.843 10.118 9.461 0.3463 0.4996 -1.1991 3466TIP3 OH266971 5.601 2.576 10.160 0.0955 0.4921 -1.0632 3466TIP3 H166972 5.511 2.550 10.140 0.2052 0.7155 -1.8600 3466TIP3 H266973 5.607 2.567 10.255 0.2498 -2.8274 -1.2633 3467TIP3 OH266974 2.534 4.704 8.814 0.4261 0.2225 0.6628 3467TIP3 H166975 2.452 4.656 8.815 0.5186 -0.0771 -1.2278 3467TIP3 H266976 2.517 4.780 8.759 0.7486 1.4964 2.2684 3468TIP3 OH266977 4.453 3.991 12.711 0.0064 0.2386 -0.2307 3468TIP3 H166978 4.490 4.051 12.775 -0.2245 1.0783 -0.8733 3468TIP3 H266979 4.387 3.942 12.761 -0.9576 1.6510 -0.0664 3469TIP3 OH266980 2.702 0.670 13.527 -0.0248 0.2130 0.2294 3469TIP3 H166981 2.677 0.598 13.585 -0.7534 -0.1433 -0.4997 3469TIP3 H266982 2.669 0.644 13.441 0.4255 1.0460 -0.2100 3470TIP3 OH266983 11.058 7.537 12.403 -0.3217 -0.2590 -0.0505 3470TIP3 H166984 11.109 7.547 12.322 0.3153 -1.5639 0.1674 3470TIP3 H266985 11.120 7.557 12.473 -0.8083 0.6318 0.1430 3471TIP3 OH266986 7.023 5.765 10.957 -0.3778 -0.4585 -0.2936 3471TIP3 H166987 7.043 5.712 10.880 -0.0695 0.3248 -0.7674 3471TIP3 H266988 6.965 5.834 10.924 1.0148 0.8203 -0.1912 3472TIP3 OH266989 2.490 10.047 8.852 -0.0369 -0.1678 0.5212 3472TIP3 H166990 2.485 9.993 8.774 0.7022 -4.3625 3.0543 3472TIP3 H266991 2.583 10.046 8.876 -0.1252 1.6996 1.1072 3473TIP3 OH266992 8.355 5.699 11.699 -0.8305 0.0574 0.3345 3473TIP3 H166993 8.298 5.687 11.623 -0.2407 -1.0041 0.0520 3473TIP3 H266994 8.352 5.616 11.745 -0.5252 0.4255 1.0358 3474TIP3 OH266995 3.601 0.277 12.751 -0.3864 0.7727 -0.1116 3474TIP3 H166996 3.512 0.312 12.752 -0.8358 -0.3058 1.4451 3474TIP3 H266997 3.597 0.198 12.805 1.6244 1.0058 0.4907 3475TIP3 OH266998 5.687 10.200 10.604 -0.1247 0.1305 0.3322 3475TIP3 H166999 5.751 10.176 10.537 1.6283 -0.3925 2.0951 3475TIP3 H267000 5.693 10.296 10.609 1.1731 0.0419 1.0182 3476TIP3 OH267001 0.259 11.064 2.811 -0.2278 0.0718 -0.4371 3476TIP3 H167002 0.324 10.993 2.808 -0.2338 -0.1307 1.8523 3476TIP3 H267003 0.213 11.050 2.895 -0.3947 2.6388 -0.0172 3477TIP3 OH267004 5.061 7.864 12.900 -0.2782 0.0152 0.3275 3477TIP3 H167005 5.028 7.834 12.985 0.4910 2.2607 1.4771 3477TIP3 H267006 5.029 7.954 12.892 1.3194 0.5157 -0.8413 3478TIP3 OH267007 6.257 9.367 9.853 0.8446 -0.6733 0.2726 3478TIP3 H167008 6.202 9.384 9.776 2.4828 -0.3606 -0.8675 3478TIP3 H267009 6.279 9.274 9.847 1.4978 -0.5039 -0.0006 3479TIP3 OH267010 4.386 5.759 9.354 -0.3964 -0.0598 0.1013 3479TIP3 H167011 4.362 5.829 9.293 -0.6270 -2.5692 -2.8921 3479TIP3 H267012 4.471 5.788 9.390 0.0788 1.2736 -1.8969 3480TIP3 OH267013 7.839 5.077 2.160 -0.1699 0.4904 0.1861 3480TIP3 H167014 7.850 5.064 2.254 -3.1478 -1.0318 0.4535 3480TIP3 H267015 7.778 5.150 2.153 -0.1279 0.4643 -0.5309 3481TIP3 OH267016 10.861 7.478 0.377 0.9550 0.0330 -0.2360 3481TIP3 H167017 10.842 7.502 0.286 2.9772 2.1184 -0.1828 3481TIP3 H267018 10.952 7.448 0.375 0.0638 -3.1553 0.6156 3482TIP3 OH267019 7.200 5.037 13.299 -0.2769 0.4750 0.1051 3482TIP3 H167020 7.163 5.087 13.372 -2.1746 0.1665 -0.5920 3482TIP3 H267021 7.242 4.962 13.341 -1.3756 0.2708 0.8873 3483TIP3 OH267022 5.162 10.707 10.361 -0.4138 0.5565 -0.1160 3483TIP3 H167023 5.132 10.718 10.451 0.0874 2.4949 -0.1547 3483TIP3 H267024 5.188 10.615 10.356 -0.9936 0.2691 1.5308 3484TIP3 OH267025 7.693 7.913 12.495 0.0148 -0.0033 -0.2060 3484TIP3 H167026 7.630 7.892 12.426 -0.2204 -1.0556 0.3054 3484TIP3 H267027 7.775 7.872 12.466 -0.2242 -0.9464 0.3744 3485TIP3 OH267028 5.083 5.591 0.578 -0.1388 0.1510 -0.5261 3485TIP3 H167029 5.123 5.516 0.622 -0.3273 0.0444 -0.5381 3485TIP3 H267030 5.157 5.635 0.535 -0.0387 -0.0676 -0.5782 3486TIP3 OH267031 3.600 10.634 11.142 0.0338 0.3060 -0.2001 3486TIP3 H167032 3.568 10.574 11.209 0.4979 1.4401 1.0830 3486TIP3 H267033 3.695 10.635 11.153 0.1785 0.0824 -1.2731 3487TIP3 OH267034 4.350 8.459 3.842 0.1716 0.1877 -0.5867 3487TIP3 H167035 4.347 8.537 3.787 0.0631 1.7676 1.5243 3487TIP3 H267036 4.440 8.454 3.872 0.0178 -0.0834 -0.1609 3488TIP3 OH267037 3.147 6.495 9.670 -0.0756 -0.0343 0.3484 3488TIP3 H167038 3.225 6.543 9.643 -0.4610 -0.0154 -0.8183 3488TIP3 H267039 3.124 6.531 9.755 1.8671 -0.8806 1.2934 3489TIP3 OH267040 11.511 10.381 10.561 0.3078 -0.2438 -0.2317 3489TIP3 H167041 11.555 10.296 10.563 0.8952 0.0606 0.2941 3489TIP3 H267042 11.517 10.413 10.651 0.6922 0.6520 -0.5591 3490TIP3 OH267043 4.188 1.082 11.412 0.8885 -0.4472 -0.7711 3490TIP3 H167044 4.109 1.116 11.452 1.8869 0.9524 0.1174 3490TIP3 H267045 4.175 1.096 11.318 -0.6874 -2.0218 -0.8201 3491TIP3 OH267046 11.362 7.453 10.463 -0.0900 -0.0504 -0.7699 3491TIP3 H167047 11.378 7.449 10.557 -2.3745 0.6473 -0.2998 3491TIP3 H267048 11.393 7.541 10.438 -0.4385 0.1598 -0.4689 3492TIP3 OH267049 6.147 10.998 9.794 0.5620 -0.7174 0.4695 3492TIP3 H167050 6.236 11.026 9.771 0.7922 -1.7990 -0.0318 3492TIP3 H267051 6.098 11.007 9.712 0.5446 -1.3489 0.4028 3493TIP3 OH267052 5.739 8.523 12.195 0.2576 0.3181 -0.1484 3493TIP3 H167053 5.755 8.501 12.103 1.4697 0.4216 0.0093 3493TIP3 H267054 5.644 8.526 12.204 0.1167 -0.8552 -1.1147 3494TIP3 OH267055 11.623 5.047 12.933 0.1000 -0.8633 -0.7454 3494TIP3 H167056 11.529 5.030 12.939 0.2638 -1.2765 1.5089 3494TIP3 H267057 11.664 4.968 12.969 1.2704 -0.3322 -0.8710 3495TIP3 OH267058 4.792 2.229 1.644 -0.6488 0.0731 0.6068 3495TIP3 H167059 4.790 2.162 1.576 -0.0570 0.7430 -0.0910 3495TIP3 H267060 4.706 2.271 1.639 -0.6881 -0.0275 0.4239 3496TIP3 OH267061 8.841 0.687 1.811 0.3082 0.1362 0.5872 3496TIP3 H167062 8.775 0.745 1.773 1.6939 0.9755 -0.6485 3496TIP3 H267063 8.880 0.642 1.736 0.5141 -1.0645 1.3741 3497TIP3 OH267064 2.350 9.516 10.138 0.0182 -0.1137 0.3361 3497TIP3 H167065 2.289 9.566 10.193 -0.3864 -1.0160 0.7118 3497TIP3 H267066 2.365 9.435 10.186 0.8788 -0.2502 -0.1534 3498TIP3 OH267067 1.339 3.003 9.489 0.7184 -0.4033 0.1161 3498TIP3 H167068 1.342 2.942 9.563 1.8150 -0.5762 -0.0540 3498TIP3 H267069 1.406 3.069 9.509 -0.0934 0.4715 0.0454 3499TIP3 OH267070 0.100 5.044 12.279 0.3063 0.1371 0.2742 3499TIP3 H167071 0.008 5.067 12.291 1.0364 2.6963 1.7290 3499TIP3 H267072 0.121 5.075 12.192 0.1321 0.8793 0.4892 3500TIP3 OH267073 5.711 10.605 12.856 -0.0455 0.0592 -0.1258 3500TIP3 H167074 5.634 10.601 12.912 2.6927 1.2576 4.2319 3500TIP3 H267075 5.745 10.515 12.855 -0.7380 -0.2103 -1.0003 3501TIP3 OH267076 3.007 4.898 9.877 0.3108 -0.1402 0.2985 3501TIP3 H167077 2.965 4.983 9.870 1.3787 0.2675 -1.9026 3501TIP3 H267078 3.041 4.880 9.789 0.4049 -2.6944 0.7641 3502TIP3 OH267079 11.058 5.270 10.308 -0.4054 0.0771 -0.5177 3502TIP3 H167080 11.144 5.296 10.340 -1.0423 1.3522 0.2469 3502TIP3 H267081 11.070 5.180 10.276 0.9065 -0.2366 0.7502 3503TIP3 OH267082 8.819 7.309 10.731 0.3203 0.0799 -0.6181 3503TIP3 H167083 8.864 7.224 10.727 0.8907 0.4194 -1.6154 3503TIP3 H267084 8.760 7.309 10.656 -0.1797 0.2973 -0.2308 3504TIP3 OH267085 3.141 1.983 8.660 0.0210 0.0575 0.3034 3504TIP3 H167086 3.162 2.045 8.590 -1.7407 0.1817 -0.1772 3504TIP3 H267087 3.186 1.902 8.635 0.2112 0.3912 -0.4526 3505TIP3 OH267088 1.379 9.793 9.949 0.1976 -0.6303 -0.5545 3505TIP3 H167089 1.442 9.863 9.933 -1.9500 1.0137 -2.6952 3505TIP3 H267090 1.305 9.836 9.992 0.3754 -2.4749 1.8142 3506TIP3 OH267091 0.943 4.317 9.917 -0.1525 -0.4759 0.9345 3506TIP3 H167092 0.898 4.397 9.945 0.4212 0.0180 0.4582 3506TIP3 H267093 0.872 4.258 9.891 -0.5389 0.9628 -1.6407 3507TIP3 OH267094 5.263 0.219 10.203 -0.4367 0.7156 0.3617 3507TIP3 H167095 5.350 0.222 10.244 0.6065 -1.6837 -1.4368 3507TIP3 H267096 5.205 0.186 10.272 0.2685 1.3263 1.2732 3508TIP3 OH267097 3.648 6.811 2.695 -0.0965 0.5677 -0.3370 3508TIP3 H167098 3.601 6.797 2.613 -0.8015 0.7145 0.0304 3508TIP3 H267099 3.590 6.867 2.746 0.7805 1.3025 -0.1235 3509TIP3 OH267100 10.425 9.959 11.112 -0.2595 0.5985 0.7961 3509TIP3 H167101 10.341 9.969 11.067 0.4794 2.9441 -0.2395 3509TIP3 H267102 10.489 9.951 11.041 0.5486 0.3675 1.5337 3510TIP3 OH267103 4.884 1.661 11.056 0.3092 -0.1150 -0.1111 3510TIP3 H167104 4.869 1.737 11.112 -1.8056 0.0759 -0.8323 3510TIP3 H267105 4.854 1.586 11.107 1.4399 -0.3663 0.2117 3511TIP3 OH267106 7.555 7.434 10.428 -0.7038 0.0358 -0.6532 3511TIP3 H167107 7.573 7.442 10.522 0.5754 1.3706 -0.9698 3511TIP3 H267108 7.621 7.372 10.397 -0.7739 0.0115 -0.7517 3512TIP3 OH267109 3.381 5.174 1.326 0.6715 -0.1651 0.4486 3512TIP3 H167110 3.397 5.232 1.400 1.7208 -1.5798 1.3707 3512TIP3 H267111 3.467 5.141 1.302 0.5608 1.3193 -2.3550 3513TIP3 OH267112 3.895 0.689 3.555 0.1704 0.3463 -0.2774 3513TIP3 H167113 3.828 0.654 3.496 0.2212 -1.6967 0.7649 3513TIP3 H267114 3.975 0.689 3.504 0.0908 -0.8126 -0.4459 3514TIP3 OH267115 2.047 10.333 12.272 -0.2781 -0.2627 0.0064 3514TIP3 H167116 2.129 10.322 12.320 0.6983 -0.1028 -1.5398 3514TIP3 H267117 2.043 10.257 12.215 0.1528 0.9749 -1.7772 3515TIP3 OH267118 5.135 6.303 9.501 -0.7036 0.1018 0.5211 3515TIP3 H167119 5.171 6.262 9.423 1.9629 -0.1530 1.7875 3515TIP3 H267120 5.045 6.271 9.505 -0.8226 -0.1357 -2.2097 3516TIP3 OH267121 1.179 4.608 11.319 0.1944 -0.4221 -0.3229 3516TIP3 H167122 1.160 4.699 11.342 0.4097 0.0594 -1.9295 3516TIP3 H267123 1.107 4.558 11.357 -1.6443 0.7908 -1.9759 3517TIP3 OH267124 9.767 4.052 11.261 -0.0117 0.7020 -0.2092 3517TIP3 H167125 9.747 4.072 11.353 1.3126 0.3354 0.1770 3517TIP3 H267126 9.854 4.012 11.263 -0.7604 -1.1315 -1.4068 3518TIP3 OH267127 2.657 0.417 11.593 -0.8537 0.4531 0.5995 3518TIP3 H167128 2.578 0.387 11.548 -0.5769 0.2233 0.2697 3518TIP3 H267129 2.625 0.446 11.679 -0.9477 -2.2778 1.5768 3519TIP3 OH267130 6.413 10.538 11.499 -0.1878 0.2922 -0.0103 3519TIP3 H167131 6.423 10.443 11.505 0.0251 0.3485 0.5723 3519TIP3 H267132 6.331 10.551 11.452 0.4031 -0.1841 -1.2005 3520TIP3 OH267133 8.436 6.425 10.569 -0.3464 0.7211 0.4156 3520TIP3 H167134 8.352 6.459 10.599 -0.6569 1.8195 -1.5239 3520TIP3 H267135 8.422 6.331 10.559 -1.9838 1.1042 -1.6289 3521TIP3 OH267136 3.930 6.641 0.350 0.1512 -0.0721 -0.1442 3521TIP3 H167137 3.959 6.642 0.259 -0.2202 -1.4072 -0.2897 3521TIP3 H267138 3.929 6.549 0.375 -1.9860 0.0657 0.4799 3522TIP3 OH267139 1.282 6.471 11.764 -0.5745 -0.0991 0.1979 3522TIP3 H167140 1.339 6.543 11.734 -0.9658 -0.2031 -0.8524 3522TIP3 H267141 1.262 6.492 11.855 0.1877 0.5591 0.2244 3523TIP3 OH267142 3.779 3.712 8.926 0.5995 0.0177 -0.0040 3523TIP3 H167143 3.685 3.697 8.922 -0.1172 2.9162 2.2673 3523TIP3 H267144 3.809 3.704 8.835 -1.8971 -0.5369 -0.8470 3524TIP3 OH267145 1.478 1.026 12.125 0.2537 0.0780 -0.1065 3524TIP3 H167146 1.567 0.992 12.117 1.4110 2.7889 0.2313 3524TIP3 H267147 1.470 1.092 12.055 -1.9917 -0.9940 -0.9784 3525TIP3 OH267148 10.206 10.740 10.576 0.5643 -0.1174 0.2604 3525TIP3 H167149 10.200 10.750 10.481 -1.3459 0.4608 0.3887 3525TIP3 H267150 10.299 10.733 10.595 0.9129 -2.2025 -1.8348 3526TIP3 OH267151 3.790 9.193 2.937 -0.3093 0.6113 0.0859 3526TIP3 H167152 3.743 9.183 2.854 -0.6078 -0.3807 0.3624 3526TIP3 H267153 3.733 9.251 2.989 -1.7054 -1.2467 0.7317 3527TIP3 OH267154 11.159 9.915 10.894 0.1509 -0.0763 0.2046 3527TIP3 H167155 11.247 9.888 10.919 0.2603 -0.1410 -0.2453 3527TIP3 H267156 11.153 10.007 10.922 0.0219 -0.3527 1.1009 3528TIP3 OH267157 11.484 3.449 10.538 0.0288 0.0061 -0.3392 3528TIP3 H167158 11.499 3.543 10.534 -1.1949 0.2172 -0.4004 3528TIP3 H267159 11.392 3.438 10.514 0.1048 -1.1898 -0.1709 3529TIP3 OH267160 0.072 7.589 13.451 -0.8694 0.4634 -0.1811 3529TIP3 H167161 0.134 7.660 13.433 0.3357 -0.9414 -1.9591 3529TIP3 H267162 0.079 7.575 13.545 0.1799 1.5220 -0.0703 3530TIP3 OH267163 2.094 6.897 8.153 -0.3462 0.8138 0.6074 3530TIP3 H167164 2.144 6.969 8.190 -0.2033 0.0346 2.0220 3530TIP3 H267165 2.014 6.894 8.206 0.4495 -1.1613 1.7971 3531TIP3 OH267166 4.301 1.989 13.457 0.1646 -0.2114 -0.2174 3531TIP3 H167167 4.301 1.893 13.460 0.1236 -0.1737 1.4606 3531TIP3 H267168 4.213 2.012 13.427 -0.8067 -0.6686 2.1263 3532TIP3 OH267169 5.291 6.557 0.347 0.1324 0.7066 -0.1200 3532TIP3 H167170 5.225 6.514 0.293 0.1537 0.4584 0.0500 3532TIP3 H267171 5.313 6.493 0.414 1.1763 0.4672 -0.6780 3533TIP3 OH267172 2.637 0.993 4.161 0.0401 -0.3502 0.0796 3533TIP3 H167173 2.603 0.952 4.241 2.2025 -1.8860 0.2828 3533TIP3 H267174 2.732 0.986 4.168 0.3236 0.2379 -2.2611 3534TIP3 OH267175 3.075 3.648 2.259 -0.3601 -0.1037 0.7381 3534TIP3 H167176 3.142 3.635 2.326 1.1286 0.0552 -0.6600 3534TIP3 H267177 3.060 3.743 2.259 1.1491 0.1770 -0.4878 3535TIP3 OH267178 11.569 9.249 9.676 0.3120 0.1932 0.0497 3535TIP3 H167179 11.641 9.238 9.615 0.8504 0.1630 0.6872 3535TIP3 H267180 11.608 9.289 9.754 0.2083 -2.3521 1.5284 3536TIP3 OH267181 3.773 6.687 12.017 0.0072 -0.0249 0.8221 3536TIP3 H167182 3.805 6.603 11.984 -0.3204 -0.1182 0.7437 3536TIP3 H267183 3.810 6.693 12.106 0.0567 -0.2362 0.8156 3537TIP3 OH267184 4.454 7.992 8.948 0.2125 -0.3430 -0.1288 3537TIP3 H167185 4.543 7.992 8.912 0.0144 0.8554 -0.6547 3537TIP3 H267186 4.397 8.005 8.873 -0.2865 0.8666 0.4304 3538TIP3 OH267187 1.789 1.455 11.373 0.7238 0.2971 -0.3151 3538TIP3 H167188 1.758 1.544 11.356 -0.8178 -0.5772 -2.3214 3538TIP3 H267189 1.711 1.400 11.367 1.5536 -1.1868 1.4161 3539TIP3 OH267190 6.463 4.676 11.413 0.6536 -0.1901 0.1406 3539TIP3 H167191 6.416 4.759 11.424 3.0722 1.0028 2.9513 3539TIP3 H267192 6.399 4.608 11.434 -0.9958 1.0224 -0.8029 3540TIP3 OH267193 9.971 4.376 10.041 -0.0543 0.1583 0.0467 3540TIP3 H167194 9.919 4.309 9.997 0.3514 -0.0514 -0.1131 3540TIP3 H267195 9.923 4.394 10.122 0.2637 -0.9230 0.4902 3541TIP3 OH267196 3.442 3.968 9.743 0.0680 -0.3372 0.1987 3541TIP3 H167197 3.389 3.919 9.805 0.5396 0.6478 1.4136 3541TIP3 H267198 3.400 3.952 9.658 -3.4352 1.9355 1.3045 3542TIP3 OH267199 1.327 3.103 13.595 -0.0423 -0.0005 0.4240 3542TIP3 H167200 1.363 3.021 13.563 0.5973 0.7852 -0.9588 3542TIP3 H267201 1.240 3.109 13.555 -0.8613 -0.8504 2.0002 3543TIP3 OH267202 2.542 8.566 10.449 0.3155 -0.4856 0.4207 3543TIP3 H167203 2.612 8.501 10.444 0.0026 -0.8379 0.5736 3543TIP3 H267204 2.541 8.606 10.362 0.2152 -0.9922 0.1841 3544TIP3 OH267205 2.947 10.346 0.658 -0.2261 0.1651 -0.0138 3544TIP3 H167206 2.985 10.418 0.608 -1.1933 1.2172 0.7137 3544TIP3 H267207 2.994 10.346 0.741 -1.1610 0.9040 0.5421 3545TIP3 OH267208 4.567 5.560 10.888 -0.3231 0.1322 0.0943 3545TIP3 H167209 4.541 5.559 10.980 1.1165 -2.8537 0.5845 3545TIP3 H267210 4.624 5.636 10.880 1.2367 -0.7115 2.2618 3546TIP3 OH267211 1.777 6.325 9.752 0.1007 0.8285 0.4823 3546TIP3 H167212 1.872 6.325 9.763 0.0168 1.3776 1.2593 3546TIP3 H267213 1.753 6.233 9.752 0.5187 0.7175 1.3117 3547TIP3 OH267214 7.119 2.221 10.188 0.4466 -0.1077 0.1181 3547TIP3 H167215 7.164 2.246 10.107 1.2326 -1.2480 0.1792 3547TIP3 H267216 7.189 2.212 10.253 0.0369 -0.9870 0.4506 3548TIP3 OH267217 10.338 2.924 10.895 0.0280 0.2158 0.5845 3548TIP3 H167218 10.424 2.962 10.913 0.1701 -0.2907 1.0329 3548TIP3 H267219 10.357 2.831 10.877 -0.2811 0.3816 -0.7074 3549TIP3 OH267220 10.301 7.884 11.916 -0.6484 -0.1285 -0.1214 3549TIP3 H167221 10.314 7.927 12.000 -0.8600 -0.4259 0.0666 3549TIP3 H267222 10.383 7.838 11.900 -0.7533 -0.3999 0.1159 3550TIP3 OH267223 5.343 5.211 9.867 0.1205 0.0257 0.0913 3550TIP3 H167224 5.377 5.149 9.804 -2.6657 -2.6676 1.0266 3550TIP3 H267225 5.361 5.171 9.952 -0.7657 1.0134 0.7737 3551TIP3 OH267226 6.906 3.174 9.684 -0.2445 -0.3951 -0.4712 3551TIP3 H167227 6.831 3.133 9.726 -0.7940 0.2766 -0.7694 3551TIP3 H267228 6.904 3.265 9.714 1.2005 -0.6532 0.5278 3552TIP3 OH267229 7.406 3.078 10.082 -0.5620 0.3331 0.4939 3552TIP3 H167230 7.489 3.089 10.126 0.6082 -0.0675 -1.4818 3552TIP3 H267231 7.342 3.119 10.140 1.0817 1.1671 1.7883 3553TIP3 OH267232 5.404 11.424 10.975 0.0687 -0.2977 -0.1346 3553TIP3 H167233 5.324 11.431 11.027 -0.1884 -0.2491 -0.5348 3553TIP3 H267234 5.466 11.379 11.033 -0.1551 -0.0740 0.2801 3554TIP3 OH267235 0.025 1.282 11.844 0.3387 -0.6787 0.2372 3554TIP3 H167236 0.105 1.286 11.792 -0.0771 0.2865 -0.3601 3554TIP3 H267237 0.054 1.262 11.933 1.4277 1.5069 0.4145 3555TIP3 OH267238 2.347 6.362 7.701 0.5270 0.4389 -0.1001 3555TIP3 H167239 2.341 6.293 7.636 1.5074 0.6983 -0.4856 3555TIP3 H267240 2.269 6.351 7.755 -0.4733 0.3995 -1.4931 3556TIP3 OH267241 7.510 5.873 10.847 -0.1783 0.1045 0.3078 3556TIP3 H167242 7.576 5.876 10.916 -0.2183 0.8398 0.3303 3556TIP3 H267243 7.478 5.783 10.847 0.0652 0.0141 1.0178 3557TIP3 OH267244 3.381 5.579 10.584 -0.4389 0.2209 0.0966 3557TIP3 H167245 3.387 5.675 10.579 0.9362 0.1117 -0.7544 3557TIP3 H267246 3.288 5.561 10.570 -0.5190 1.3801 -1.1241 3558TIP3 OH267247 5.027 7.420 11.395 0.2108 0.1836 0.3699 3558TIP3 H167248 5.007 7.506 11.432 0.8588 0.0019 1.1725 3558TIP3 H267249 5.121 7.422 11.379 0.2371 -0.3836 0.4206 3559TIP3 OH267250 7.280 5.405 10.727 -0.8042 -0.1599 0.2982 3559TIP3 H167251 7.251 5.319 10.695 0.9070 -0.4145 -0.6422 3559TIP3 H267252 7.374 5.394 10.743 -0.8982 1.0448 1.8923 3560TIP3 OH267253 5.203 6.578 8.339 0.2230 0.3224 0.0932 3560TIP3 H167254 5.290 6.540 8.321 1.2258 1.7537 1.6912 3560TIP3 H267255 5.221 6.667 8.367 -1.5264 -0.1375 3.0927 3561TIP3 OH267256 1.290 3.911 12.842 0.6782 -0.4539 0.4297 3561TIP3 H167257 1.204 3.927 12.804 1.9909 -0.1562 -2.6450 3561TIP3 H267258 1.326 3.999 12.858 0.5777 -0.5774 1.4162 3562TIP3 OH267259 5.472 10.083 10.125 -0.5317 0.3259 0.3483 3562TIP3 H167260 5.389 10.100 10.079 -1.3455 -0.8260 1.3403 3562TIP3 H267261 5.483 10.158 10.183 -1.4690 -0.0313 1.0108 3563TIP3 OH267262 5.462 3.376 11.947 -0.3724 0.7410 -0.2841 3563TIP3 H167263 5.510 3.305 11.990 -0.8968 -1.4889 -3.0727 3563TIP3 H267264 5.530 3.437 11.918 0.4769 -0.4872 -0.9584 3564TIP3 OH267265 0.761 2.868 1.349 -0.7560 0.3662 -0.4209 3564TIP3 H167266 0.846 2.827 1.369 -0.2984 0.6306 -1.7380 3564TIP3 H267267 0.784 2.946 1.298 -1.8426 -0.1215 -1.6828 3565TIP3 OH267268 1.587 3.343 1.214 0.4428 0.0115 0.3555 3565TIP3 H167269 1.681 3.359 1.220 0.4220 1.5989 -2.2508 3565TIP3 H267270 1.579 3.273 1.149 -0.1945 1.0188 -0.6889 3566TIP3 OH267271 3.480 6.150 12.444 -0.3237 -0.1431 -0.1695 3566TIP3 H167272 3.501 6.081 12.381 0.3214 -0.4512 0.3714 3566TIP3 H267273 3.399 6.189 12.410 0.7276 0.6238 -1.9543 3567TIP3 OH267274 4.541 8.082 2.818 -0.2978 -0.3472 -0.2989 3567TIP3 H167275 4.550 8.052 2.908 0.3597 -0.5452 -0.4225 3567TIP3 H267276 4.469 8.031 2.782 0.3853 -1.3285 -0.3112 3568TIP3 OH267277 1.915 2.622 11.414 -0.3493 -0.3094 -0.1190 3568TIP3 H167278 1.897 2.673 11.335 -1.0984 -0.5887 -0.1332 3568TIP3 H267279 1.994 2.662 11.451 0.9153 -1.1216 -1.8192 3569TIP3 OH267280 10.684 2.870 1.188 -0.0840 -0.6424 0.2485 3569TIP3 H167281 10.607 2.813 1.190 -1.2749 0.8643 -0.4518 3569TIP3 H267282 10.742 2.830 1.123 -0.6535 -1.3211 0.1458 3570TIP3 OH267283 2.975 6.968 11.446 0.7261 0.2645 -0.6306 3570TIP3 H167284 3.019 7.052 11.461 1.1635 -0.1354 0.3741 3570TIP3 H267285 3.025 6.927 11.375 0.7167 0.7013 -0.8950 3571TIP3 OH267286 4.909 8.886 12.863 0.0214 -0.0412 -0.0440 3571TIP3 H167287 4.898 8.975 12.830 -1.5466 -0.9356 -2.2380 3571TIP3 H267288 4.953 8.840 12.791 2.7512 -0.6232 1.8676 3572TIP3 OH267289 7.539 5.353 10.832 0.4557 -0.1602 -0.1290 3572TIP3 H167290 7.566 5.382 10.919 2.2996 0.6081 -0.8897 3572TIP3 H267291 7.619 5.318 10.793 -0.2986 -0.3613 -1.5570 3573TIP3 OH267292 6.603 10.837 0.094 0.0299 0.3801 -0.0461 3573TIP3 H167293 6.606 10.808 0.185 0.3029 -0.2541 -0.2508 3573TIP3 H267294 6.520 10.804 0.061 1.4833 -2.6272 -1.0493 3574TIP3 OH267295 5.495 3.500 9.558 0.1728 0.3843 0.0644 3574TIP3 H167296 5.450 3.469 9.479 -0.3995 0.9211 0.1719 3574TIP3 H267297 5.586 3.473 9.546 -0.3857 -1.7717 0.3866 3575TIP3 OH267298 5.992 11.063 11.635 -0.2790 -0.1857 0.2708 3575TIP3 H167299 5.958 11.063 11.724 -0.3100 -1.8061 0.2946 3575TIP3 H267300 5.918 11.034 11.581 -0.0706 0.1273 -0.1836 3576TIP3 OH267301 9.210 2.786 1.768 -0.5616 1.1085 -0.0232 3576TIP3 H167302 9.244 2.860 1.717 0.3092 -0.5982 -2.1137 3576TIP3 H267303 9.116 2.801 1.773 -0.3842 2.4286 -0.2873 3577TIP3 OH267304 2.241 1.372 10.171 0.3448 0.2394 -0.5852 3577TIP3 H167305 2.198 1.346 10.253 -0.0659 0.2365 -0.8029 3577TIP3 H267306 2.308 1.434 10.199 -0.8287 1.4729 -0.3776 3578TIP3 OH267307 5.370 4.033 10.098 0.6484 -0.7025 -0.0427 3578TIP3 H167308 5.309 4.100 10.068 1.3052 -0.5586 -1.1261 3578TIP3 H267309 5.373 3.969 10.026 2.5231 -0.1752 -0.5087 3579TIP3 OH267310 4.959 5.954 11.299 -0.0178 -0.0633 1.1143 3579TIP3 H167311 4.966 5.888 11.231 -0.7352 0.0478 0.9274 3579TIP3 H267312 4.890 5.923 11.357 -0.0898 0.3234 1.2433 3580TIP3 OH267313 11.517 0.833 9.417 -0.2378 -0.0392 1.0606 3580TIP3 H167314 11.521 0.738 9.423 -0.8869 -0.4079 -2.1189 3580TIP3 H267315 11.608 0.861 9.410 -0.0551 -0.9641 -1.9075 3581TIP3 OH267316 3.511 9.170 13.571 0.1518 -0.5265 -0.5135 3581TIP3 H167317 3.419 9.150 13.555 -0.2001 0.3399 0.3658 3581TIP3 H267318 3.529 9.134 13.658 0.5299 -0.3082 -0.5001 3582TIP3 OH267319 3.176 5.675 5.242 -0.1777 0.5538 0.8680 3582TIP3 H167320 3.210 5.735 5.175 0.3487 0.8347 1.3802 3582TIP3 H267321 3.247 5.614 5.258 -0.6273 -0.0711 0.5279 3583TIP3 OH267322 9.305 3.618 9.391 -0.2972 0.1843 0.3907 3583TIP3 H167323 9.344 3.603 9.305 -0.5377 -4.4965 0.8462 3583TIP3 H267324 9.217 3.651 9.372 0.5938 1.9411 -0.9621 3584TIP3 OH267325 8.888 10.531 1.567 0.2903 -0.1553 -0.0688 3584TIP3 H167326 8.971 10.558 1.606 1.2969 -0.0465 -2.1434 3584TIP3 H267327 8.828 10.603 1.586 0.6817 -0.1827 1.3590 3585TIP3 OH267328 3.435 1.293 11.128 0.3117 -0.0391 0.0033 3585TIP3 H167329 3.515 1.254 11.164 -0.5263 -0.5555 1.3656 3585TIP3 H267330 3.464 1.334 11.046 1.8471 -0.7526 0.1417 3586TIP3 OH267331 4.473 4.557 9.399 -0.4460 0.2560 0.3148 3586TIP3 H167332 4.493 4.537 9.308 -0.5882 -0.8065 0.5079 3586TIP3 H267333 4.558 4.557 9.443 -0.3899 0.6476 0.2119 3587TIP3 OH267334 1.139 0.835 0.880 0.0799 -0.0514 -0.1151 3587TIP3 H167335 1.100 0.769 0.937 0.0239 -0.3212 -0.4633 3587TIP3 H267336 1.076 0.907 0.881 -0.7465 -0.7385 -1.1714 3588TIP3 OH267337 3.617 2.049 4.717 0.5352 -0.0192 -0.2365 3588TIP3 H167338 3.521 2.046 4.723 0.4880 2.0229 1.4849 3588TIP3 H267339 3.635 2.048 4.623 -0.9844 -2.6241 -0.6213 3589TIP3 OH267340 9.025 1.500 9.708 -0.0894 -0.0463 0.5064 3589TIP3 H167341 9.015 1.513 9.613 0.3054 -0.4570 0.3979 3589TIP3 H267342 8.956 1.552 9.747 0.2256 0.7603 0.0238 3590TIP3 OH267343 9.410 9.405 10.649 0.4675 -0.4372 0.5823 3590TIP3 H167344 9.445 9.494 10.647 -0.5008 0.0170 -2.8610 3590TIP3 H267345 9.463 9.356 10.587 -1.8800 -0.9554 -1.1678 3591TIP3 OH267346 1.907 9.795 11.334 -0.7545 0.2825 -0.4656 3591TIP3 H167347 1.960 9.739 11.391 1.6749 0.7729 -2.1102 3591TIP3 H267348 1.835 9.739 11.305 -1.7156 -0.1643 2.4632 3592TIP3 OH267349 1.064 8.901 1.121 -0.0548 0.1410 -0.1228 3592TIP3 H167350 1.051 8.974 1.182 0.8627 -1.1511 1.7111 3592TIP3 H267351 0.981 8.895 1.074 0.1555 2.9435 -1.0698 3593TIP3 OH267352 9.086 6.274 11.978 -0.0920 0.2677 0.1872 3593TIP3 H167353 9.025 6.340 12.010 0.1532 0.7730 -0.3746 3593TIP3 H267354 9.172 6.303 12.009 -0.1603 -0.6604 1.3374 3594TIP3 OH267355 10.648 6.499 0.169 -0.4633 0.3815 -0.2715 3594TIP3 H167356 10.640 6.520 0.262 -2.6790 0.0236 -0.3301 3594TIP3 H267357 10.578 6.549 0.127 -1.1202 -1.3871 -1.3745 3595TIP3 OH267358 3.710 5.845 10.235 0.2739 0.7398 -0.2205 3595TIP3 H167359 3.671 5.835 10.322 1.5427 2.0459 0.5453 3595TIP3 H267360 3.794 5.801 10.241 0.0428 0.1704 -1.0474 3596TIP3 OH267361 6.698 5.711 9.017 0.5077 0.0290 -0.4951 3596TIP3 H167362 6.785 5.723 8.980 0.4812 -0.0055 -0.5671 3596TIP3 H267363 6.704 5.630 9.067 0.4265 -0.1459 -0.7657 3597TIP3 OH267364 5.637 5.204 8.938 0.2173 0.4287 0.6789 3597TIP3 H167365 5.685 5.249 9.008 1.1775 -0.7646 0.8105 3597TIP3 H267366 5.690 5.218 8.860 -0.7081 1.5087 0.2089 3598TIP3 OH267367 10.268 1.252 11.679 -0.3117 -0.1223 -0.0914 3598TIP3 H167368 10.338 1.205 11.634 0.0422 0.9406 -0.6901 3598TIP3 H267369 10.246 1.324 11.621 -0.6643 0.5956 0.8947 3599TIP3 OH267370 6.668 0.110 9.105 -0.0534 -0.0188 -0.1471 3599TIP3 H167371 6.619 0.094 9.186 0.4149 -0.5854 0.0335 3599TIP3 H267372 6.638 0.195 9.075 -0.7980 -0.1444 0.2188 3600TIP3 OH267373 11.192 6.798 10.684 -0.6758 -0.1081 -0.1349 3600TIP3 H167374 11.168 6.750 10.604 -1.4030 0.1110 -0.0626 3600TIP3 H267375 11.235 6.877 10.652 -1.4182 0.2271 -0.3439 3601TIP3 OH267376 6.972 9.013 10.272 -0.1283 0.5219 0.1622 3601TIP3 H167377 6.881 9.029 10.298 0.0834 -1.2056 2.1460 3601TIP3 H267378 6.994 8.929 10.312 1.8683 0.1397 -1.5994 3602TIP3 OH267379 6.376 8.178 1.196 -0.0504 -0.7074 0.3040 3602TIP3 H167380 6.463 8.137 1.191 1.0665 1.6823 -1.5301 3602TIP3 H267381 6.338 8.167 1.109 -0.5137 0.4490 0.3376 3603TIP3 OH267382 8.051 3.343 10.711 -0.0746 -0.4178 -0.2456 3603TIP3 H167383 8.125 3.393 10.746 -1.7876 2.1096 -0.0040 3603TIP3 H267384 8.016 3.398 10.641 -2.5573 -0.8469 0.5720 3604TIP3 OH267385 5.667 9.143 12.528 -0.2454 0.4794 -0.6815 3604TIP3 H167386 5.642 9.229 12.494 0.2922 1.0409 0.2875 3604TIP3 H267387 5.608 9.128 12.602 0.1694 0.3593 -0.3718 3605TIP3 OH267388 6.093 8.170 13.456 -0.1443 -0.1837 0.3458 3605TIP3 H167389 6.002 8.140 13.454 0.6555 -2.9255 0.8196 3605TIP3 H267390 6.134 8.117 13.525 2.1688 -0.2059 -0.9372 3606TIP3 OH267391 2.859 9.492 12.034 0.0638 0.3657 0.2471 3606TIP3 H167392 2.842 9.518 12.124 1.0170 1.8406 0.0388 3606TIP3 H267393 2.869 9.397 12.038 0.7699 0.4762 1.8172 3607TIP3 OH267394 8.687 9.240 9.502 -0.7047 0.2822 0.3477 3607TIP3 H167395 8.699 9.148 9.525 -0.7358 0.1184 -0.2826 3607TIP3 H267396 8.613 9.269 9.555 -0.6736 -0.0486 0.5697 3608TIP3 OH267397 4.118 2.956 8.728 0.1569 -0.3817 -0.6900 3608TIP3 H167398 4.133 2.921 8.640 1.9807 0.1119 -0.6296 3608TIP3 H267399 4.142 3.049 8.720 -2.2790 0.3454 -0.2857 3609TIP3 OH267400 5.063 2.232 10.980 0.0042 -0.1555 -0.3839 3609TIP3 H167401 5.010 2.248 11.058 2.2890 0.4521 1.1107 3609TIP3 H267402 5.129 2.168 11.008 1.4520 0.7814 -1.5186 3610TIP3 OH267403 2.601 3.576 9.629 -0.3574 -0.0469 -1.1250 3610TIP3 H167404 2.513 3.537 9.624 0.1405 -1.1151 -2.0776 3610TIP3 H267405 2.660 3.503 9.610 0.8064 0.4242 0.5214 3611TIP3 OH267406 3.956 4.174 11.491 -0.3170 -0.7690 -0.0839 3611TIP3 H167407 3.904 4.102 11.528 0.8758 -1.4184 0.3998 3611TIP3 H267408 4.024 4.130 11.440 -1.4646 0.1053 -2.4815 3612TIP3 OH267409 4.821 9.594 9.774 0.4815 -0.1870 0.2656 3612TIP3 H167410 4.870 9.514 9.753 0.5281 0.1579 -1.0405 3612TIP3 H267411 4.888 9.655 9.807 0.2750 -1.0267 2.4424 3613TIP3 OH267412 6.889 9.572 2.566 0.5205 -0.4014 0.1073 3613TIP3 H167413 6.808 9.549 2.612 0.6210 -0.2795 0.3479 3613TIP3 H267414 6.873 9.546 2.475 -0.1724 0.5312 -0.0569 3614TIP3 OH267415 3.845 8.413 0.545 0.0612 -0.9753 -0.3871 3614TIP3 H167416 3.910 8.401 0.475 0.0609 0.1169 -0.5963 3614TIP3 H267417 3.795 8.490 0.517 -1.1925 -1.6684 -0.1245 3615TIP3 OH267418 5.456 7.621 11.409 -0.2215 -1.1392 -0.0739 3615TIP3 H167419 5.479 7.655 11.495 -0.7864 -0.5352 -0.1525 3615TIP3 H267420 5.539 7.599 11.368 -0.0084 -3.2094 1.3136 3616TIP3 OH267421 5.283 6.412 9.726 0.2910 1.2078 -0.2736 3616TIP3 H167422 5.266 6.371 9.641 -1.8383 1.7114 -0.1632 3616TIP3 H267423 5.302 6.339 9.785 1.0331 0.7922 -1.0084 3617TIP3 OH267424 3.290 1.298 10.542 0.2645 -0.5360 0.4691 3617TIP3 H167425 3.241 1.216 10.546 2.4487 -1.8876 0.5838 3617TIP3 H267426 3.261 1.339 10.460 -0.9079 -1.3645 0.4492 3618TIP3 OH267427 9.868 5.439 10.530 -0.5765 0.2799 -0.0496 3618TIP3 H167428 9.952 5.402 10.502 0.3209 2.1825 0.0383 3618TIP3 H267429 9.830 5.476 10.450 -0.8008 0.4551 0.1367 3619TIP3 OH267430 5.512 0.603 8.050 0.2034 0.1392 0.0290 3619TIP3 H167431 5.462 0.668 8.099 0.6565 -1.3246 2.5831 3619TIP3 H267432 5.550 0.546 8.117 0.5837 -2.2026 -2.0424 3620TIP3 OH267433 0.536 0.977 10.794 0.0233 0.1698 -0.5403 3620TIP3 H167434 0.462 0.936 10.748 -0.1217 -1.6945 1.2243 3620TIP3 H267435 0.507 0.985 10.884 2.2139 -1.3883 0.3936 3621TIP3 OH267436 7.875 3.473 9.448 -1.1563 0.6351 0.3986 3621TIP3 H167437 7.822 3.417 9.390 -1.4384 1.1929 0.1070 3621TIP3 H267438 7.867 3.561 9.410 2.6153 0.3202 -1.6359 3622TIP3 OH267439 9.529 5.851 9.962 -0.3882 0.5088 -0.0863 3622TIP3 H167440 9.486 5.935 9.949 1.0178 1.4696 1.1452 3622TIP3 H267441 9.578 5.862 10.043 0.7007 -1.1384 -0.4809 3623TIP3 OH267442 1.763 2.987 9.346 -0.1692 0.0231 0.7043 3623TIP3 H167443 1.820 2.916 9.317 0.4175 0.4332 0.8266 3623TIP3 H267444 1.681 2.944 9.369 -2.3257 -0.0762 -5.3400 3624TIP3 OH267445 8.270 6.150 4.249 0.1155 -0.4886 -0.0355 3624TIP3 H167446 8.216 6.223 4.279 0.4268 0.1622 -1.0242 3624TIP3 H267447 8.239 6.075 4.300 1.1465 0.6906 2.4846 3625TIP3 OH267448 10.309 0.407 1.998 0.3894 0.0382 -0.0591 3625TIP3 H167449 10.223 0.366 2.013 -0.2398 1.0129 -0.8743 3625TIP3 H267450 10.372 0.338 2.016 -0.6412 -1.3657 -1.5591 3626TIP3 OH267451 6.916 4.956 0.485 0.4351 -0.0709 -0.3622 3626TIP3 H167452 6.867 5.028 0.527 1.9809 -0.0605 1.5765 3626TIP3 H267453 6.849 4.906 0.439 -1.4101 0.1184 1.8868 3627TIP3 OH267454 4.428 7.316 0.090 0.6528 -0.4193 -0.1282 3627TIP3 H167455 4.416 7.303 -0.004 0.0080 0.4993 -0.1761 3627TIP3 H267456 4.346 7.287 0.129 -1.0708 3.6337 -0.2678 3628TIP3 OH267457 6.721 11.353 12.853 -0.0497 -0.4681 0.6720 3628TIP3 H167458 6.629 11.343 12.830 -0.6703 1.8144 1.8873 3628TIP3 H267459 6.766 11.361 12.768 -1.5090 1.9649 0.0207 3629TIP3 OH267460 5.186 2.218 10.117 -0.0667 0.1425 0.5855 3629TIP3 H167461 5.280 2.221 10.100 0.1374 2.4492 1.7579 3629TIP3 H267462 5.167 2.125 10.129 2.0261 -0.3918 0.1943 3630TIP3 OH267463 4.715 6.363 10.477 0.0220 0.2811 0.2599 3630TIP3 H167464 4.627 6.391 10.500 -0.0024 -0.0691 0.6030 3630TIP3 H267465 4.730 6.285 10.530 0.4756 0.2437 0.0806 3631TIP3 OH267466 7.965 3.966 10.671 0.3423 0.8876 -0.1720 3631TIP3 H167467 7.929 3.935 10.588 1.2314 0.6922 -0.5013 3631TIP3 H267468 8.053 3.927 10.675 1.2617 2.8460 -0.2927 3632TIP3 OH267469 4.779 1.549 12.295 -0.0209 -0.0486 0.2843 3632TIP3 H167470 4.766 1.639 12.324 1.1606 0.7797 -1.5878 3632TIP3 H267471 4.849 1.515 12.351 -1.3931 -0.3088 1.9139 3633TIP3 OH267472 4.745 0.576 9.628 0.3194 0.1110 -0.5014 3633TIP3 H167473 4.827 0.613 9.595 0.7615 -0.6973 -0.3278 3633TIP3 H267474 4.772 0.513 9.695 -0.6065 2.5311 2.3378 3634TIP3 OH267475 0.157 2.849 13.493 -0.0870 -0.2791 0.2235 3634TIP3 H167476 0.107 2.913 13.443 0.1871 0.3365 0.7231 3634TIP3 H267477 0.102 2.827 13.567 1.2862 2.3153 2.2071 3635TIP3 OH267478 5.777 1.739 12.965 0.1360 -0.6398 0.2058 3635TIP3 H167479 5.821 1.659 12.993 -0.3770 -0.9997 0.0191 3635TIP3 H267480 5.847 1.797 12.937 0.6473 -0.3664 1.9483 3636TIP3 OH267481 0.427 2.699 11.612 0.0118 0.7463 -0.1477 3636TIP3 H167482 0.455 2.791 11.607 0.9218 0.4657 -0.4917 3636TIP3 H267483 0.423 2.680 11.706 0.9199 0.8293 -0.0800 3637TIP3 OH267484 8.499 4.073 10.395 0.7325 0.2237 -0.0961 3637TIP3 H167485 8.502 4.038 10.484 -1.2074 1.2266 0.4255 3637TIP3 H267486 8.545 4.009 10.342 -2.2429 -3.0289 0.8583 3638TIP3 OH267487 7.400 7.001 4.630 -0.2970 -0.2634 0.7780 3638TIP3 H167488 7.451 7.004 4.710 1.3007 1.8623 -0.2281 3638TIP3 H267489 7.366 6.912 4.626 0.4356 -0.7169 3.2466 3639TIP3 OH267490 11.222 3.962 12.934 -0.5848 -0.2755 0.2132 3639TIP3 H167491 11.217 4.044 12.886 -1.8295 -0.7587 -0.5353 3639TIP3 H267492 11.132 3.931 12.939 -0.1136 -1.7824 0.1421 3640TIP3 OH267493 11.370 9.458 11.219 0.0436 0.4126 0.6024 3640TIP3 H167494 11.410 9.507 11.291 2.0618 0.1841 -0.2914 3640TIP3 H267495 11.277 9.482 11.222 0.3099 1.3767 2.4736 3641TIP3 OH267496 8.047 2.460 1.559 -0.5198 0.2692 0.4086 3641TIP3 H167497 8.083 2.424 1.478 1.1627 0.8655 0.8637 3641TIP3 H267498 8.014 2.384 1.607 0.8673 -0.3987 0.3270 3642TIP3 OH267499 0.397 6.106 9.943 0.3407 0.3805 -0.0170 3642TIP3 H167500 0.440 6.057 10.013 0.1900 -0.0881 -0.2440 3642TIP3 H267501 0.465 6.165 9.910 1.7339 -2.2019 -2.1638 3643TIP3 OH267502 3.907 9.806 10.270 0.1214 -0.5708 -0.1297 3643TIP3 H167503 3.818 9.829 10.246 -0.0385 -1.0091 0.0400 3643TIP3 H267504 3.950 9.890 10.288 -0.3364 -0.3791 0.0673 3644TIP3 OH267505 1.895 2.030 11.278 0.3356 1.0701 0.5594 3644TIP3 H167506 1.905 2.044 11.183 0.6717 -3.2384 -0.2393 3644TIP3 H267507 1.981 2.049 11.314 2.0899 -2.7044 -1.0775 3645TIP3 OH267508 0.219 8.116 2.113 0.1992 0.0724 0.1453 3645TIP3 H167509 0.243 8.041 2.167 1.0293 0.2513 0.0438 3645TIP3 H267510 0.266 8.103 2.031 -0.4899 0.1667 -0.2692 3646TIP3 OH267511 1.403 0.679 13.552 -0.2064 0.8107 0.0927 3646TIP3 H167512 1.335 0.722 13.604 -1.0201 0.2923 -0.5010 3646TIP3 H267513 1.437 0.611 13.610 0.4907 1.6890 0.7325 3647TIP3 OH267514 4.035 8.371 0.364 0.0361 0.4446 0.0386 3647TIP3 H167515 4.080 8.424 0.297 -0.9416 -0.3772 -1.3117 3647TIP3 H267516 4.073 8.284 0.355 0.0479 0.3731 0.7274 3648TIP3 OH267517 3.982 3.394 11.314 -0.1822 0.3728 0.1697 3648TIP3 H167518 3.891 3.387 11.344 -0.2302 0.0788 -0.0388 3648TIP3 H267519 4.033 3.350 11.381 -0.2071 0.4170 0.2185 3649TIP3 OH267520 0.939 5.762 10.691 -0.0103 -0.1282 -0.2942 3649TIP3 H167521 1.032 5.772 10.669 0.0852 -1.2666 -0.4515 3649TIP3 H267522 0.936 5.683 10.745 -0.7344 0.6045 0.7490 3650TIP3 OH267523 1.175 10.107 12.683 -0.1159 -0.6966 0.4362 3650TIP3 H167524 1.192 10.179 12.745 0.8790 -1.7422 1.4426 3650TIP3 H267525 1.238 10.121 12.612 -0.7127 0.0565 0.0392 3651TIP3 OH267526 4.746 5.703 9.195 0.4912 -0.4147 0.2619 3651TIP3 H167527 4.663 5.681 9.152 0.8672 -0.5155 -0.4170 3651TIP3 H267528 4.798 5.622 9.190 0.9553 -0.0969 -0.0737 3652TIP3 OH267529 3.378 4.463 10.233 -0.0813 -0.3625 0.0329 3652TIP3 H167530 3.417 4.550 10.224 1.0682 -0.7643 0.8732 3652TIP3 H267531 3.300 4.478 10.287 -1.5036 0.5360 -2.1312 3653TIP3 OH267532 5.578 7.412 0.776 0.5840 -0.5158 -0.0594 3653TIP3 H167533 5.622 7.454 0.850 -0.2306 -0.2998 0.3186 3653TIP3 H267534 5.501 7.467 0.760 0.8883 -0.4204 -1.2395 3654TIP3 OH267535 4.130 10.113 12.109 -0.7860 0.4658 -0.9701 3654TIP3 H167536 4.214 10.099 12.064 0.3847 -1.6427 1.6039 3654TIP3 H267537 4.093 10.190 12.066 1.4711 0.2545 -3.6059 3655TIP3 OH267538 9.032 10.510 0.280 0.2206 -0.1912 -0.1476 3655TIP3 H167539 8.948 10.485 0.243 0.8582 0.4572 -2.1906 3655TIP3 H267540 9.086 10.432 0.271 0.3594 -0.0500 -0.5705 3656TIP3 OH267541 9.734 3.780 12.591 -0.0262 0.0539 0.7782 3656TIP3 H167542 9.644 3.801 12.617 -0.1771 -0.6880 0.8823 3656TIP3 H267543 9.730 3.688 12.564 0.9040 -0.3021 1.7824 3657TIP3 OH267544 0.042 9.781 2.298 0.2641 0.0866 0.5916 3657TIP3 H167545 -0.041 9.801 2.255 -0.2653 1.3093 2.0819 3657TIP3 H267546 0.101 9.758 2.226 -1.8037 -2.7627 -0.3856 3658TIP3 OH267547 8.608 2.003 3.067 0.7246 -0.0585 -0.3992 3658TIP3 H167548 8.690 1.995 3.115 1.2372 1.4737 -0.9557 3658TIP3 H267549 8.556 2.064 3.120 -0.1099 -1.0692 -0.0163 3659TIP3 OH267550 4.548 0.797 11.758 0.2853 0.6618 0.6412 3659TIP3 H167551 4.531 0.868 11.696 1.1978 -0.5281 -1.0200 3659TIP3 H267552 4.639 0.809 11.784 0.1555 0.6485 1.1189 3660TIP3 OH267553 0.926 8.272 4.559 -0.0883 0.0524 0.6104 3660TIP3 H167554 0.887 8.315 4.483 -0.0457 1.0331 1.1327 3660TIP3 H267555 1.020 8.282 4.547 -0.0942 0.5911 1.0100 3661TIP3 OH267556 5.712 5.029 9.486 0.0691 0.2264 0.6745 3661TIP3 H167557 5.732 4.943 9.449 1.4043 0.9524 -0.3877 3661TIP3 H267558 5.685 5.082 9.411 -1.5902 0.5375 1.4380 3662TIP3 OH267559 2.562 6.647 0.576 0.1075 0.2377 0.5467 3662TIP3 H167560 2.519 6.693 0.648 -1.5324 0.3467 -0.4592 3662TIP3 H267561 2.618 6.714 0.535 -0.3888 0.6882 0.5901 3663TIP3 OH267562 5.554 3.261 2.567 0.1845 -0.1515 -0.1959 3663TIP3 H167563 5.463 3.289 2.579 0.2477 -0.5502 1.3717 3663TIP3 H267564 5.571 3.203 2.640 1.3448 -1.0550 -1.1448 3664TIP3 OH267565 5.704 6.136 11.033 0.4416 0.0437 0.6613 3664TIP3 H167566 5.688 6.194 11.108 -1.2628 -0.6323 0.8735 3664TIP3 H267567 5.627 6.080 11.030 0.7484 -0.3323 -1.2745 3665TIP3 OH267568 7.647 2.199 9.702 -0.0129 0.1362 -0.1948 3665TIP3 H167569 7.681 2.233 9.620 1.2931 -0.3136 0.1231 3665TIP3 H267570 7.723 2.201 9.761 -1.3093 2.1308 1.5572 3666TIP3 OH267571 5.231 10.502 0.095 0.1007 0.2904 -0.3076 3666TIP3 H167572 5.308 10.525 0.042 -0.2749 2.4843 0.0423 3666TIP3 H267573 5.267 10.466 0.176 0.6903 -1.5676 -1.3363 3667TIP3 OH267574 3.113 4.490 4.023 0.7381 0.4016 0.5540 3667TIP3 H167575 3.112 4.567 3.967 -2.1092 0.3258 0.3333 3667TIP3 H267576 3.114 4.416 3.962 -0.9758 0.3179 0.5867 3668TIP3 OH267577 1.155 2.205 11.663 -0.7015 0.2660 -0.1035 3668TIP3 H167578 1.207 2.154 11.726 -1.0245 0.7792 0.5989 3668TIP3 H267579 1.112 2.272 11.717 -1.0918 0.6347 -0.8609 3669TIP3 OH267580 7.932 4.637 12.811 -0.6109 -0.0255 0.3608 3669TIP3 H167581 7.955 4.719 12.767 -1.5084 1.4717 2.5554 3669TIP3 H267582 7.860 4.601 12.759 1.5687 -0.9703 -2.2465 3670TIP3 OH267583 10.081 3.009 0.134 0.0455 0.4306 -0.3208 3670TIP3 H167584 10.075 2.928 0.184 2.3819 0.3113 -0.1193 3670TIP3 H267585 10.029 2.993 0.056 -1.0389 -0.5570 0.5694 3671TIP3 OH267586 8.133 9.063 12.282 -0.5191 0.1133 0.5418 3671TIP3 H167587 8.199 9.132 12.283 -1.1351 0.7754 -1.3462 3671TIP3 H267588 8.144 9.018 12.366 0.6178 1.8057 1.3402 3672TIP3 OH267589 9.736 7.271 12.998 0.1827 0.2328 0.1320 3672TIP3 H167590 9.669 7.334 13.023 0.4400 0.0779 1.2492 3672TIP3 H267591 9.819 7.317 13.012 0.3446 -0.0206 0.0136 3673TIP3 OH267592 6.323 0.152 2.948 -0.0216 0.8631 0.2910 3673TIP3 H167593 6.281 0.153 3.034 1.3308 0.8364 0.9813 3673TIP3 H267594 6.382 0.077 2.952 0.8797 1.5258 -0.2388 3674TIP3 OH267595 1.866 6.952 9.150 0.4981 -0.4988 -0.5920 3674TIP3 H167596 1.943 6.939 9.205 -0.1332 -1.1094 0.1747 3674TIP3 H267597 1.898 7.002 9.075 1.4521 0.0625 0.1629 3675TIP3 OH267598 8.768 4.543 10.393 -0.3789 -0.2291 -0.1983 3675TIP3 H167599 8.750 4.502 10.478 0.6052 1.3338 0.8150 3675TIP3 H267600 8.782 4.470 10.333 2.7573 -1.5077 1.8187 3676TIP3 OH267601 3.051 3.529 9.772 -0.6253 0.5755 0.3050 3676TIP3 H167602 3.043 3.620 9.801 -0.0987 0.8102 -0.2633 3676TIP3 H267603 3.131 3.497 9.815 -0.3468 0.6435 -0.1568 3677TIP3 OH267604 5.475 3.657 10.947 -0.2740 0.1030 -0.1590 3677TIP3 H167605 5.475 3.569 10.908 1.7056 -0.0886 0.1853 3677TIP3 H267606 5.459 3.641 11.040 1.2353 -0.0354 0.1008 3678TIP3 OH267607 4.431 0.429 11.932 0.2049 -0.1151 0.1204 3678TIP3 H167608 4.397 0.515 11.910 -0.5741 0.7141 3.8722 3678TIP3 H267609 4.405 0.373 11.859 -1.6770 2.2426 -1.1596 3679TIP3 OH267610 2.134 8.014 0.061 0.0734 -0.6084 0.1684 3679TIP3 H167611 2.217 8.044 0.098 0.5866 0.8473 -1.9596 3679TIP3 H267612 2.146 7.920 0.050 0.1716 -0.9861 2.7939 3680TIP3 OH267613 0.252 2.421 0.391 0.4788 0.3274 0.1791 3680TIP3 H167614 0.243 2.514 0.372 0.8587 0.5217 0.9308 3680TIP3 H267615 0.334 2.414 0.439 -0.6672 -0.0601 2.1766 3681TIP3 OH267616 5.957 2.943 9.938 0.0626 -0.6067 0.6782 3681TIP3 H167617 5.881 2.898 9.900 0.2342 -0.8356 0.6038 3681TIP3 H267618 5.950 2.926 10.032 -1.6652 1.9048 1.0925 3682TIP3 OH267619 7.176 2.158 9.721 -0.3006 -0.0398 0.0576 3682TIP3 H167620 7.095 2.199 9.750 0.2078 1.9835 -1.1093 3682TIP3 H267621 7.182 2.179 9.627 0.7222 -1.6506 -0.2859 3683TIP3 OH267622 8.272 5.147 9.065 0.3148 0.6473 -0.1246 3683TIP3 H167623 8.331 5.125 8.992 -0.3071 -0.6066 -0.2827 3683TIP3 H267624 8.328 5.142 9.143 0.4385 -0.6094 -0.2680 3684TIP3 OH267625 0.163 1.829 11.123 -0.2656 0.2087 0.9123 3684TIP3 H167626 0.124 1.917 11.132 -1.9215 -0.3451 -0.3367 3684TIP3 H267627 0.173 1.817 11.029 0.9283 -0.5547 1.1224 3685TIP3 OH267628 5.245 9.279 10.306 0.7403 -0.4881 0.1210 3685TIP3 H167629 5.227 9.208 10.244 0.0785 -1.7678 1.7177 3685TIP3 H267630 5.318 9.247 10.358 0.6807 0.1710 0.6219 3686TIP3 OH267631 1.542 4.481 12.850 -0.1329 -0.2609 -0.7365 3686TIP3 H167632 1.629 4.519 12.840 -1.2903 2.3043 -1.8906 3686TIP3 H267633 1.539 4.412 12.783 2.1426 -2.9346 1.6520 3687TIP3 OH267634 4.112 1.963 8.808 -0.0751 -0.0268 0.1299 3687TIP3 H167635 4.190 1.929 8.765 -1.0386 0.7050 -2.4013 3687TIP3 H267636 4.089 2.041 8.757 -2.9094 -0.6761 0.2335 3688TIP3 OH267637 3.344 6.635 10.963 -0.0074 0.1014 0.2233 3688TIP3 H167638 3.269 6.653 10.907 0.6684 -1.3249 -1.1971 3688TIP3 H267639 3.409 6.701 10.939 0.5155 -0.8892 -1.1785 3689TIP3 OH267640 6.901 6.833 10.202 -0.7055 0.2359 -0.5793 3689TIP3 H167641 6.866 6.745 10.186 0.2003 -0.0040 -1.3338 3689TIP3 H267642 6.827 6.882 10.239 -1.5430 -0.5293 -1.1905 3690TIP3 OH267643 9.899 8.522 1.386 0.4420 0.1070 -0.3133 3690TIP3 H167644 9.807 8.515 1.362 0.0748 1.6626 0.5200 3690TIP3 H267645 9.935 8.435 1.368 -0.4904 0.2338 -3.3951 3691TIP3 OH267646 2.185 5.016 11.757 -0.0527 -0.1703 -0.0770 3691TIP3 H167647 2.126 5.035 11.830 0.7673 -0.2103 0.6054 3691TIP3 H267648 2.230 5.099 11.740 -0.7781 0.0468 -1.0522 3692TIP3 OH267649 5.496 8.035 9.297 -0.1669 -0.3236 -0.5840 3692TIP3 H167650 5.495 7.946 9.263 -2.4753 -0.7567 0.4305 3692TIP3 H267651 5.427 8.036 9.364 1.4117 1.5821 1.1395 3693TIP3 OH267652 6.363 5.894 9.309 0.4881 -0.1878 -0.2966 3693TIP3 H167653 6.409 5.811 9.297 0.4381 -0.1615 -0.6712 3693TIP3 H267654 6.339 5.922 9.220 -0.9457 -0.5893 -0.0703 3694TIP3 OH267655 4.575 10.600 12.832 -0.4899 -0.5282 0.2395 3694TIP3 H167656 4.599 10.513 12.862 -0.8602 -1.1292 -1.1045 3694TIP3 H267657 4.491 10.619 12.874 -0.5406 -0.9480 0.3252 3695TIP3 OH267658 2.457 3.895 1.840 -0.0690 0.4645 0.0796 3695TIP3 H167659 2.384 3.846 1.879 -0.6323 0.2901 -1.1437 3695TIP3 H267660 2.431 3.908 1.749 1.9828 -0.7529 -0.7636 3696TIP3 OH267661 4.060 6.888 10.881 0.2091 -0.6057 -0.4144 3696TIP3 H167662 4.137 6.835 10.904 1.2399 0.8629 -0.3089 3696TIP3 H267663 4.097 6.964 10.837 -1.1910 0.2201 -0.1963 3697TIP3 OH267664 6.834 8.253 13.547 0.3857 -0.2749 0.3446 3697TIP3 H167665 6.910 8.230 13.600 0.0633 0.0413 0.9522 3697TIP3 H267666 6.827 8.182 13.484 1.8599 0.2443 -0.4613 3698TIP3 OH267667 3.175 2.124 11.467 0.7611 -0.2127 -0.0477 3698TIP3 H167668 3.090 2.163 11.448 0.3307 -1.7513 -1.5553 3698TIP3 H267669 3.239 2.193 11.447 -0.0789 0.6405 0.1646 3699TIP3 OH267670 4.125 11.163 9.518 0.6613 0.5059 -0.4502 3699TIP3 H167671 4.089 11.225 9.454 0.9801 0.8637 -0.2882 3699TIP3 H267672 4.113 11.077 9.478 -0.2664 0.6308 -0.4471 3700TIP3 OH267673 1.250 1.105 9.968 -0.6682 0.3551 0.4725 3700TIP3 H167674 1.170 1.054 9.955 -0.3778 0.2898 -1.2669 3700TIP3 H267675 1.234 1.188 9.923 0.7328 -0.2064 -1.1476 3701TIP3 OH267676 4.227 9.411 0.037 0.2344 -0.2610 -0.7791 3701TIP3 H167677 4.145 9.365 0.021 0.0387 0.2065 -1.1458 3701TIP3 H267678 4.285 9.344 0.073 0.0396 -0.8623 -1.5606 3702TIP3 OH267679 8.295 3.546 10.514 0.4862 -0.6065 -0.0910 3702TIP3 H167680 8.329 3.460 10.490 1.2229 0.1878 -2.1565 3702TIP3 H267681 8.307 3.551 10.609 1.8984 -2.1662 -0.1411 3703TIP3 OH267682 3.412 2.674 9.288 0.2746 -0.2931 0.5705 3703TIP3 H167683 3.504 2.699 9.279 1.3585 -3.6775 0.6387 3703TIP3 H267684 3.414 2.597 9.345 -2.7456 0.0458 1.3056 3704TIP3 OH267685 0.581 6.432 10.181 0.1359 -0.7707 -0.1690 3704TIP3 H167686 0.582 6.442 10.276 0.3804 -0.4143 -0.2069 3704TIP3 H267687 0.489 6.414 10.160 0.0720 -0.7975 0.1278 3705TIP3 OH267688 5.158 9.511 11.470 0.6338 0.2787 -0.4113 3705TIP3 H167689 5.096 9.482 11.404 1.0168 1.3707 -1.2934 3705TIP3 H267690 5.123 9.479 11.553 -0.6301 0.1324 -0.9881 3706TIP3 OH267691 4.438 7.578 12.377 0.4408 -0.2303 -0.7641 3706TIP3 H167692 4.417 7.567 12.470 3.9413 0.2032 0.2205 3706TIP3 H267693 4.436 7.489 12.342 -2.6911 -0.2438 -0.8617 3707TIP3 OH267694 2.838 10.074 10.201 -0.0058 0.3703 -0.1816 3707TIP3 H167695 2.913 10.101 10.253 0.5786 -0.9311 -0.3170 3707TIP3 H267696 2.873 10.010 10.139 -1.3184 -0.6775 0.1234 3708TIP3 OH267697 9.843 1.813 11.188 0.4854 -0.4335 0.4494 3708TIP3 H167698 9.803 1.877 11.245 2.9904 0.2376 1.5890 3708TIP3 H267699 9.769 1.767 11.147 -1.3735 2.1247 0.7201 3709TIP3 OH267700 4.489 4.040 10.862 -0.0296 0.0224 0.2511 3709TIP3 H167701 4.564 3.995 10.823 1.0683 2.2128 -0.2798 3709TIP3 H267702 4.416 3.980 10.848 0.7618 -0.3599 -3.1033 3710TIP3 OH267703 3.698 2.336 1.830 0.2451 0.1690 -0.3420 3710TIP3 H167704 3.678 2.429 1.844 0.5197 0.1550 0.1547 3710TIP3 H267705 3.755 2.312 1.903 -0.9772 -0.7663 0.3647 3711TIP3 OH267706 7.832 4.876 13.518 0.5310 -0.1316 -0.2891 3711TIP3 H167707 7.902 4.892 13.581 -1.0761 1.1360 1.2821 3711TIP3 H267708 7.781 4.957 13.518 -1.4944 -1.3479 -0.6077 3712TIP3 OH267709 5.347 6.371 0.945 -0.0197 -0.4198 0.0273 3712TIP3 H167710 5.345 6.338 1.035 2.2106 -0.8012 0.0124 3712TIP3 H267711 5.284 6.316 0.898 -0.3956 -0.9646 1.1330 3713TIP3 OH267712 10.195 4.899 10.013 0.0642 0.1241 0.4017 3713TIP3 H167713 10.256 4.825 10.006 -0.5100 -0.3063 -0.1290 3713TIP3 H267714 10.169 4.917 9.923 -2.1710 -1.0363 0.7427 3714TIP3 OH267715 8.485 7.552 13.596 0.0357 -0.1946 0.2783 3714TIP3 H167716 8.549 7.582 13.532 -0.9965 0.4653 -0.4692 3714TIP3 H267717 8.537 7.538 13.676 0.9024 1.6910 0.1056 3715TIP3 OH267718 9.932 11.578 10.981 -0.2579 -0.4310 -0.0271 3715TIP3 H167719 9.992 11.507 10.958 -0.2083 -1.7494 3.6157 3715TIP3 H267720 9.846 11.547 10.952 0.1742 -0.4542 -1.3626 3716TIP3 OH267721 8.183 4.115 12.118 -0.1832 -0.2147 -0.2842 3716TIP3 H167722 8.087 4.119 12.122 -0.1232 0.7136 0.3306 3716TIP3 H267723 8.212 4.205 12.130 0.7671 -0.4198 -0.8937 3717TIP3 OH267724 4.292 3.098 9.821 -0.2310 0.2611 -0.2874 3717TIP3 H167725 4.240 3.178 9.809 3.3912 2.7720 -0.8406 3717TIP3 H267726 4.304 3.064 9.733 -1.5625 -0.8201 -0.0759 3718TIP3 OH267727 10.274 5.379 10.185 -0.3802 0.1433 -0.2863 3718TIP3 H167728 10.310 5.290 10.178 -1.0985 -0.2124 0.3413 3718TIP3 H267729 10.333 5.424 10.246 1.0650 0.6938 -2.0180 3719TIP3 OH267730 6.076 8.951 11.534 0.1100 -0.5977 0.2627 3719TIP3 H167731 6.162 8.923 11.566 1.4310 0.8225 -1.7668 3719TIP3 H267732 6.067 9.041 11.566 1.2797 0.7118 -2.6655 3720TIP3 OH267733 1.452 11.093 2.861 0.8198 0.1049 -0.1548 3720TIP3 H167734 1.372 11.055 2.898 -0.0110 1.0202 -0.9420 3720TIP3 H267735 1.504 11.118 2.937 0.1402 -0.0754 0.3822 3721TIP3 OH267736 11.539 11.281 0.481 0.3421 -0.9674 -0.0166 3721TIP3 H167737 11.575 11.363 0.515 0.5275 -0.6949 -0.8436 3721TIP3 H267738 11.445 11.298 0.472 0.0248 -1.5526 1.7787 3722TIP3 OH267739 9.901 3.325 10.615 -0.1349 0.2985 0.2583 3722TIP3 H167740 9.905 3.341 10.521 -0.9870 -1.3901 -0.1023 3722TIP3 H267741 9.834 3.386 10.646 -0.0553 0.6685 -0.2777 3723TIP3 OH267742 10.669 8.289 9.836 -0.1722 -0.0370 -0.2879 3723TIP3 H167743 10.738 8.326 9.780 -0.9303 1.2458 -0.4118 3723TIP3 H267744 10.626 8.366 9.874 -0.6475 -0.8617 0.8701 3724TIP3 OH267745 7.396 4.004 1.107 -0.3059 -0.0272 0.0724 3724TIP3 H167746 7.396 3.909 1.120 0.1313 -0.0414 -0.0085 3724TIP3 H267747 7.489 4.028 1.107 -0.4303 0.4945 0.7495 3725TIP3 OH267748 10.344 5.546 12.878 -0.1298 0.1371 0.4046 3725TIP3 H167749 10.356 5.629 12.923 1.8877 -0.1187 0.4575 3725TIP3 H267750 10.265 5.557 12.826 0.8948 2.6506 -0.7772 3726TIP3 OH267751 4.845 4.309 10.017 0.1085 -0.1002 0.1778 3726TIP3 H167752 4.781 4.264 9.963 0.5965 0.3966 -0.8378 3726TIP3 H267753 4.849 4.257 10.098 -0.3650 -1.0620 -0.3987 3727TIP3 OH267754 9.613 4.593 12.250 -0.5398 0.2564 0.2377 3727TIP3 H167755 9.686 4.649 12.278 -1.0979 1.5927 -0.8276 3727TIP3 H267756 9.543 4.613 12.311 -0.1168 -0.8444 1.1105 3728TIP3 OH267757 2.955 1.846 9.511 0.3695 0.3987 -0.0552 3728TIP3 H167758 3.021 1.869 9.577 0.5610 0.4947 -0.2816 3728TIP3 H267759 2.993 1.874 9.428 0.3300 -0.1532 -0.2618 3729TIP3 OH267760 4.240 0.027 10.710 -0.0797 -0.0068 -0.5559 3729TIP3 H167761 4.204 0.080 10.639 -0.0574 0.4297 -0.2492 3729TIP3 H267762 4.334 0.045 10.708 -0.0737 -0.0215 -0.4398 3730TIP3 OH267763 6.563 6.592 9.937 -0.4595 -0.3515 0.3772 3730TIP3 H167764 6.595 6.638 9.859 -0.9331 -0.9849 -0.2015 3730TIP3 H267765 6.581 6.652 10.009 1.0629 -0.2481 -0.0586 3731TIP3 OH267766 1.469 7.973 11.903 0.0294 0.1745 0.8735 3731TIP3 H167767 1.504 7.907 11.963 0.7181 0.6945 1.0578 3731TIP3 H267768 1.376 7.951 11.894 0.4070 -1.3298 0.2698 3732TIP3 OH267769 5.766 7.657 2.529 0.1569 -0.0943 -0.1199 3732TIP3 H167770 5.842 7.690 2.481 -0.6422 -1.1459 -2.2661 3732TIP3 H267771 5.797 7.577 2.571 0.3827 -0.2823 -0.6257 3733TIP3 OH267772 7.141 6.057 9.528 0.0107 0.3814 0.1243 3733TIP3 H167773 7.230 6.075 9.499 0.1472 -0.8170 -0.2347 3733TIP3 H267774 7.142 6.075 9.622 0.6736 0.2148 0.1527 3734TIP3 OH267775 5.780 6.959 3.069 -0.1435 0.0400 0.3199 3734TIP3 H167776 5.722 7.011 3.125 1.9446 0.7977 1.9231 3734TIP3 H267777 5.822 6.898 3.129 2.6878 1.3377 -0.1870 3735TIP3 OH267778 0.535 0.445 11.908 0.3350 -0.2566 -0.3014 3735TIP3 H167779 0.552 0.364 11.956 0.5845 0.4052 0.7717 3735TIP3 H267780 0.596 0.509 11.946 0.1742 0.4222 -1.1516 3736TIP3 OH267781 7.247 10.944 9.701 0.4871 -0.2767 0.0648 3736TIP3 H167782 7.286 10.977 9.782 -0.3122 1.0299 -0.0561 3736TIP3 H267783 7.244 11.021 9.643 0.7360 -1.1142 -1.0902 3737TIP3 OH267784 0.214 9.905 2.109 -0.4366 0.8348 0.0418 3737TIP3 H167785 0.261 9.959 2.172 -2.9332 0.2426 2.5893 3737TIP3 H267786 0.273 9.830 2.094 0.1507 0.8737 1.9053 3738TIP3 OH267787 7.111 8.622 11.268 0.1013 0.3541 0.1300 3738TIP3 H167788 7.016 8.619 11.276 0.1379 -0.1282 0.4052 3738TIP3 H267789 7.137 8.531 11.255 0.6245 0.3326 1.2311 3739TIP3 OH267790 0.891 5.241 9.777 0.2897 -0.2341 0.4675 3739TIP3 H167791 0.968 5.208 9.822 0.9802 -0.0638 -0.5512 3739TIP3 H267792 0.880 5.331 9.809 2.1890 0.7352 -1.3585 3740TIP3 OH267793 9.419 3.100 10.544 -0.1777 0.2047 -0.6339 3740TIP3 H167794 9.483 3.049 10.494 1.5651 0.9926 0.6960 3740TIP3 H267795 9.344 3.041 10.554 0.2363 -0.6862 -2.3681 3741TIP3 OH267796 6.038 3.376 12.716 0.4620 -0.3643 0.2722 3741TIP3 H167797 6.092 3.318 12.661 -0.4864 -0.6445 -0.3822 3741TIP3 H267798 5.956 3.385 12.668 0.7836 2.0270 0.0468 3742TIP3 OH267799 2.270 8.999 10.128 -0.1720 0.0110 0.4540 3742TIP3 H167800 2.332 8.953 10.070 0.7311 0.8468 0.7355 3742TIP3 H267801 2.199 8.936 10.140 1.0809 -1.3849 0.9404 3743TIP3 OH267802 6.019 8.053 10.719 -0.6146 -0.4796 0.0760 3743TIP3 H167803 6.031 8.122 10.785 -3.1110 0.1875 -0.0706 3743TIP3 H267804 5.977 7.981 10.767 0.9825 -1.5462 -0.0174 3744TIP3 OH267805 1.037 1.618 10.446 -0.1870 -0.4181 0.1974 3744TIP3 H167806 0.977 1.566 10.393 -2.1533 2.2130 -0.3174 3744TIP3 H267807 1.106 1.556 10.471 -2.0101 -3.0630 -0.8949 3745TIP3 OH267808 10.004 9.173 9.802 0.1684 0.3360 -0.0063 3745TIP3 H167809 9.966 9.183 9.889 -0.4050 0.6802 -0.2918 3745TIP3 H267810 10.023 9.262 9.774 0.8462 0.1894 -0.0167 3746TIP3 OH267811 0.257 5.459 12.075 -0.3380 0.5501 -0.7856 3746TIP3 H167812 0.253 5.372 12.035 -0.8304 -0.0783 0.5569 3746TIP3 H267813 0.316 5.448 12.150 -1.2391 1.0811 0.0282 3747TIP3 OH267814 3.419 0.501 0.433 0.1169 -0.0061 -0.6659 3747TIP3 H167815 3.356 0.570 0.455 -0.6402 -1.1663 1.0576 3747TIP3 H267816 3.408 0.487 0.339 -1.8856 0.1568 -0.4965 3748TIP3 OH267817 2.073 8.607 9.928 -0.0634 0.5033 -0.1744 3748TIP3 H167818 2.070 8.512 9.943 0.0842 0.5769 0.3361 3748TIP3 H267819 2.027 8.619 9.845 -0.1584 -0.0087 -0.2009 3749TIP3 OH267820 1.576 8.742 4.471 0.1570 0.3773 0.1274 3749TIP3 H167821 1.628 8.665 4.448 0.9020 1.4117 -1.8452 3749TIP3 H267822 1.486 8.709 4.476 0.7618 -1.1979 2.4382 3750TIP3 OH267823 5.944 3.758 10.299 -0.1783 -0.0984 -0.1689 3750TIP3 H167824 6.020 3.786 10.350 -1.2421 -0.9918 2.0241 3750TIP3 H267825 5.978 3.749 10.209 1.4555 2.7830 0.0490 3751TIP3 OH267826 2.862 9.226 12.022 -0.0497 0.1491 -0.2568 3751TIP3 H167827 2.888 9.165 11.953 -0.0666 0.7344 -0.7943 3751TIP3 H267828 2.884 9.181 12.103 1.1859 -0.0305 -0.6634 3752TIP3 OH267829 3.367 6.358 11.084 -0.2084 0.2715 -0.1334 3752TIP3 H167830 3.375 6.438 11.031 -0.0459 -0.5438 -1.3981 3752TIP3 H267831 3.396 6.288 11.025 -1.6358 -0.8877 0.4921 3753TIP3 OH267832 6.367 2.967 8.853 -0.3635 -0.1025 -0.3301 3753TIP3 H167833 6.359 3.063 8.857 -0.4818 -0.1347 2.7354 3753TIP3 H267834 6.460 2.952 8.835 0.0040 0.6292 0.8385 3754TIP3 OH267835 6.394 4.511 8.724 -0.0757 0.0470 0.8881 3754TIP3 H167836 6.349 4.568 8.786 0.2041 1.4003 -0.0894 3754TIP3 H267837 6.408 4.566 8.647 -0.8880 -1.7206 -0.5986 3755TIP3 OH267838 7.357 0.866 9.253 0.2174 0.1919 -0.3198 3755TIP3 H167839 7.373 0.882 9.160 -0.4553 2.2275 -0.1324 3755TIP3 H267840 7.312 0.782 9.255 1.1539 -0.3868 -1.7258 3756TIP3 OH267841 9.520 5.430 10.830 0.2331 -0.3162 0.5138 3756TIP3 H167842 9.538 5.463 10.918 -0.4814 0.5678 0.3341 3756TIP3 H267843 9.441 5.377 10.840 -2.2514 2.9787 -0.2380 3757TIP3 OH267844 7.114 8.809 11.064 -0.0679 0.0350 -0.4040 3757TIP3 H167845 7.180 8.880 11.062 -0.7499 0.7353 0.8141 3757TIP3 H267846 7.137 8.757 11.141 -1.3878 0.7614 0.5205 3758TIP3 OH267847 5.450 3.340 8.926 -0.3249 0.2175 0.7931 3758TIP3 H167848 5.516 3.356 8.859 0.8002 -1.7107 1.3677 3758TIP3 H267849 5.375 3.392 8.898 0.6149 0.6394 -1.1417 3759TIP3 OH267850 7.753 1.892 12.770 -0.2543 0.0219 -0.2111 3759TIP3 H167851 7.695 1.888 12.846 1.5882 -1.1989 1.2040 3759TIP3 H267852 7.828 1.942 12.800 0.0340 0.4780 -1.6132 3760TIP3 OH267853 9.611 3.840 11.477 -0.2645 0.1166 0.1348 3760TIP3 H167854 9.634 3.903 11.545 -0.5641 0.2504 0.1135 3760TIP3 H267855 9.695 3.804 11.448 -0.0666 0.7469 -0.0850 3761TIP3 OH267856 4.795 10.070 0.293 -0.3901 0.0951 -0.0897 3761TIP3 H167857 4.816 10.139 0.231 0.3403 -1.2027 -1.3654 3761TIP3 H267858 4.748 10.004 0.241 0.7011 -1.2610 0.5651 3762TIP3 OH267859 2.778 2.085 1.240 -0.1805 -0.5233 -0.0188 3762TIP3 H167860 2.847 2.024 1.264 -1.3949 -1.6211 0.8765 3762TIP3 H267861 2.768 2.142 1.317 -0.0295 -0.1205 -0.2911 3763TIP3 OH267862 4.925 5.357 10.829 -0.9290 -0.3840 -0.0777 3763TIP3 H167863 4.842 5.310 10.823 -0.6578 -1.1649 1.7801 3763TIP3 H267864 4.989 5.291 10.855 -0.4001 0.8027 1.8336 3764TIP3 OH267865 6.044 5.794 9.583 0.7710 -0.0812 0.4075 3764TIP3 H167866 6.119 5.757 9.537 1.7936 0.1733 1.7965 3764TIP3 H267867 6.075 5.808 9.673 -0.6636 0.8727 0.7970 3765TIP3 OH267868 3.415 8.478 10.338 -0.3756 -0.1663 -0.6518 3765TIP3 H167869 3.491 8.506 10.389 -0.9160 -0.1492 0.1801 3765TIP3 H267870 3.347 8.463 10.404 -1.1584 0.0378 -1.3910 3766TIP3 OH267871 5.374 11.297 11.372 -0.2571 0.0638 0.1537 3766TIP3 H167872 5.290 11.252 11.387 -0.4865 0.3043 -0.3664 3766TIP3 H267873 5.376 11.367 11.437 0.0734 -0.6536 0.9270 3767TIP3 OH267874 3.537 1.434 4.198 0.3454 -0.0697 -0.1260 3767TIP3 H167875 3.499 1.426 4.285 -0.7050 0.4276 -0.5205 3767TIP3 H267876 3.501 1.360 4.149 -1.2039 1.1148 -0.8658 3768TIP3 OH267877 3.885 10.918 9.761 0.1743 -0.1201 0.3542 3768TIP3 H167878 3.939 10.940 9.837 -0.0113 2.1486 -0.1188 3768TIP3 H267879 3.838 10.998 9.741 -0.6246 -1.0016 -1.5016 3769TIP3 OH267880 8.464 7.730 9.878 -0.8010 0.2515 0.1898 3769TIP3 H167881 8.529 7.731 9.949 0.4840 -1.6394 -0.8861 3769TIP3 H267882 8.516 7.728 9.798 -2.2104 0.2497 -0.7544 3770TIP3 OH267883 4.022 4.060 13.407 -0.0614 0.0864 0.5582 3770TIP3 H167884 4.057 4.140 13.366 1.2687 0.5951 2.5310 3770TIP3 H267885 4.070 4.053 13.490 -0.3903 -2.5937 0.6027 3771TIP3 OH267886 5.368 7.853 12.225 0.4709 -0.5654 -0.2126 3771TIP3 H167887 5.330 7.922 12.169 1.3352 1.0625 1.1204 3771TIP3 H267888 5.293 7.805 12.258 -0.3226 0.9540 0.3055 3772TIP3 OH267889 5.725 3.930 10.226 0.4988 -0.1675 0.1830 3772TIP3 H167890 5.772 3.891 10.301 0.4968 -0.2395 0.1474 3772TIP3 H267891 5.773 3.899 10.150 0.3651 -0.2790 0.1443 3773TIP3 OH267892 6.607 8.646 0.645 -0.1256 -0.2692 -0.0403 3773TIP3 H167893 6.691 8.666 0.686 -0.4688 -0.0856 0.5805 3773TIP3 H267894 6.587 8.557 0.675 -0.4287 -0.0935 0.2765 3774TIP3 OH267895 9.026 6.999 13.554 0.6933 0.0452 0.1363 3774TIP3 H167896 9.012 6.945 13.632 0.3543 -1.8596 -1.1619 3774TIP3 H267897 9.021 7.089 13.586 2.7431 -0.6141 2.6865 3775TIP3 OH267898 6.764 8.181 11.875 -0.8956 0.2387 0.6600 3775TIP3 H167899 6.847 8.225 11.896 -0.5007 -0.1876 0.0488 3775TIP3 H267900 6.702 8.252 11.861 -0.7014 0.5570 1.4138 3776TIP3 OH267901 5.520 3.676 9.782 0.1982 0.0194 -0.3350 3776TIP3 H167902 5.526 3.663 9.687 -0.5491 -0.2094 -0.3532 3776TIP3 H267903 5.443 3.626 9.809 0.5931 -0.1836 0.4473 3777TIP3 OH267904 9.317 4.071 1.401 -0.1011 0.4715 0.2255 3777TIP3 H167905 9.343 4.005 1.465 1.6596 -1.0442 -1.9099 3777TIP3 H267906 9.291 4.147 1.454 1.9260 -0.4188 2.7205 3778TIP3 OH267907 5.551 3.320 9.182 0.4657 -0.3658 0.1492 3778TIP3 H167908 5.499 3.282 9.111 -0.0291 0.2698 0.1658 3778TIP3 H267909 5.486 3.348 9.247 0.8218 0.3666 0.2021 3779TIP3 OH267910 1.648 2.574 12.344 0.2175 -0.0643 0.3947 3779TIP3 H167911 1.704 2.652 12.355 -1.5030 1.1344 1.0618 3779TIP3 H267912 1.624 2.550 12.434 -1.8556 0.6239 0.0679 3780TIP3 OH267913 4.782 4.327 9.370 -0.3257 0.2495 -0.4721 3780TIP3 H167914 4.873 4.300 9.383 0.2897 2.0145 -0.9335 3780TIP3 H267915 4.769 4.322 9.275 -1.1787 -1.3296 -0.3110 3781TIP3 OH267916 0.010 2.786 2.383 -0.2154 -0.0926 -0.9665 3781TIP3 H167917 0.057 2.864 2.412 -0.5872 0.1536 -1.0168 3781TIP3 H267918 -0.047 2.763 2.457 0.9737 -1.2100 -0.3556 3782TIP3 OH267919 4.170 6.024 13.376 0.0997 0.6943 0.0601 3782TIP3 H167920 4.230 5.957 13.408 1.0704 2.3333 1.8879 3782TIP3 H267921 4.099 5.974 13.334 1.2805 -1.4009 0.4045 3783TIP3 OH267922 0.125 6.014 9.460 -0.6329 -0.3290 0.3080 3783TIP3 H167923 0.158 6.033 9.548 -0.0882 1.4158 -0.2298 3783TIP3 H267924 0.200 5.975 9.414 -1.3574 -2.7174 1.0115 3784TIP3 OH267925 4.962 7.864 11.082 -0.1802 0.4078 0.2111 3784TIP3 H167926 4.871 7.834 11.087 -0.0140 -0.2591 -0.5116 3784TIP3 H267927 5.012 7.795 11.126 0.1825 -0.2972 -1.2625 3785TIP3 OH267928 9.673 3.196 11.458 0.0522 -0.3247 -0.0106 3785TIP3 H167929 9.701 3.170 11.545 0.7896 1.9715 0.5100 3785TIP3 H267930 9.752 3.229 11.416 -0.9534 2.2923 -0.0511 3786TIP3 OH267931 9.909 4.263 13.044 0.2327 0.0051 0.4443 3786TIP3 H167932 9.845 4.237 13.111 0.4715 -0.4183 0.5118 3786TIP3 H267933 9.917 4.358 13.054 1.9667 -0.2845 2.5716 3787TIP3 OH267934 4.567 1.811 13.222 -0.0598 -0.0635 0.0061 3787TIP3 H167935 4.645 1.755 13.225 -0.5632 -0.7566 1.3461 3787TIP3 H267936 4.507 1.765 13.164 0.4153 0.3325 -0.8134 3788TIP3 OH267937 3.178 3.253 10.277 -0.0520 0.2759 -0.1169 3788TIP3 H167938 3.253 3.313 10.270 -0.4468 0.5933 -2.1160 3788TIP3 H267939 3.216 3.166 10.271 0.2286 0.4176 -0.4270 3789TIP3 OH267940 6.871 2.509 12.805 0.8860 -0.1949 0.5256 3789TIP3 H167941 6.945 2.468 12.850 0.4536 -0.1478 1.2887 3789TIP3 H267942 6.886 2.603 12.817 0.4949 -0.1941 1.0254 3790TIP3 OH267943 9.329 3.917 9.348 -0.3031 0.9814 0.5228 3790TIP3 H167944 9.235 3.901 9.337 0.0079 -1.1271 0.5820 3790TIP3 H267945 9.334 4.009 9.374 -2.3575 1.1125 0.6524 3791TIP3 OH267946 11.143 10.377 9.724 -0.1810 -0.1518 -0.3084 3791TIP3 H167947 11.071 10.403 9.782 -0.8667 -2.1167 -0.2230 3791TIP3 H267948 11.222 10.403 9.772 -0.7842 0.8009 0.2088 3792TIP3 OH267949 6.474 8.317 9.157 0.0099 0.0748 0.2562 3792TIP3 H167950 6.570 8.318 9.163 0.1416 2.0027 -1.1918 3792TIP3 H267951 6.457 8.286 9.068 -0.5765 2.3417 -0.4642 3793TIP3 OH267952 5.141 10.887 0.327 -0.2090 0.1616 0.2437 3793TIP3 H167953 5.113 10.871 0.417 1.9219 0.7065 1.0731 3793TIP3 H267954 5.197 10.964 0.333 0.5365 -0.2118 -1.4362 3794TIP3 OH267955 1.802 3.261 9.287 -0.4439 0.2672 -0.0547 3794TIP3 H167956 1.711 3.292 9.280 -0.8659 -1.1267 -1.4798 3794TIP3 H267957 1.794 3.165 9.281 1.2689 0.1802 -3.0270 3795TIP3 OH267958 9.868 10.518 8.472 -0.2996 -0.1033 -0.0930 3795TIP3 H167959 9.862 10.614 8.469 -0.0577 -0.1013 -0.4652 3795TIP3 H267960 9.903 10.493 8.387 -0.0004 -0.4998 0.1427 3796TIP3 OH267961 9.570 0.444 11.144 -0.3621 0.8948 -0.1849 3796TIP3 H167962 9.545 0.463 11.235 2.6502 -0.7237 1.1362 3796TIP3 H267963 9.528 0.361 11.124 -1.3082 1.4187 -0.4507 3797TIP3 OH267964 9.480 0.585 10.452 0.0832 0.1653 0.1144 3797TIP3 H167965 9.410 0.578 10.387 -1.1572 -0.9771 1.4928 3797TIP3 H267966 9.508 0.677 10.448 -1.7004 0.7203 -0.2688 3798TIP3 OH267967 7.222 7.853 12.452 -0.1504 0.2024 0.9128 3798TIP3 H167968 7.140 7.888 12.417 0.0024 -1.5649 -1.4939 3798TIP3 H267969 7.197 7.769 12.491 0.1217 0.9704 2.8574 3799TIP3 OH267970 4.564 5.407 8.801 -0.2780 -0.0660 -0.2059 3799TIP3 H167971 4.636 5.348 8.821 0.7682 1.8081 1.9024 3799TIP3 H267972 4.486 5.363 8.836 0.3768 -0.4961 0.7273 3800TIP3 OH267973 2.346 7.551 3.099 0.3122 -0.3055 -0.5714 3800TIP3 H167974 2.299 7.559 3.182 1.1185 -1.1871 -0.0173 3800TIP3 H267975 2.385 7.637 3.085 1.0286 -0.4522 0.4860 3801TIP3 OH267976 2.548 9.579 0.327 0.7334 -0.1293 -0.1503 3801TIP3 H167977 2.458 9.547 0.335 0.3616 -0.8339 -4.4961 3801TIP3 H267978 2.602 9.501 0.341 0.5554 -0.1489 0.4548 3802TIP3 OH267979 5.131 2.269 11.883 -0.8208 0.3696 0.0221 3802TIP3 H167980 5.141 2.180 11.849 -1.8211 -0.3636 1.4752 3802TIP3 H267981 5.167 2.326 11.816 1.8832 -1.2430 -0.0269 3803TIP3 OH267982 4.580 6.562 8.941 -0.3794 -0.3952 -0.5571 3803TIP3 H167983 4.664 6.521 8.925 -0.3860 -0.4536 -0.4449 3803TIP3 H267984 4.524 6.492 8.973 -0.4154 -0.3171 -0.4481 3804TIP3 OH267985 4.147 0.544 9.145 -0.7722 0.1913 0.2475 3804TIP3 H167986 4.181 0.514 9.060 -1.6795 -0.4449 0.0915 3804TIP3 H267987 4.146 0.639 9.138 0.8216 0.2264 0.2097 3805TIP3 OH267988 6.637 11.180 9.652 -0.4789 0.0597 -0.7151 3805TIP3 H167989 6.674 11.257 9.695 -1.4117 0.1331 -0.0277 3805TIP3 H267990 6.705 11.152 9.590 0.0355 1.1737 -0.6662 3806TIP3 OH267991 2.249 0.651 12.659 0.2136 0.1717 0.0185 3806TIP3 H167992 2.167 0.606 12.679 0.9167 -0.2406 2.1467 3806TIP3 H267993 2.314 0.582 12.652 0.7811 0.6399 0.5319 3807TIP3 OH267994 5.396 0.093 4.865 -0.1697 -0.0085 -0.8210 3807TIP3 H167995 5.418 0.178 4.827 0.2989 0.6302 0.8009 3807TIP3 H267996 5.304 0.100 4.888 -0.0970 0.1193 -0.5632 3808TIP3 OH267997 8.067 4.217 12.974 -0.3785 0.5196 0.9039 3808TIP3 H167998 8.072 4.191 13.066 2.1812 2.4854 1.4264 3808TIP3 H267999 8.026 4.303 12.975 -0.2423 0.5969 0.2132 3809TIP3 OH268000 1.710 9.975 10.764 -0.2008 0.7920 0.0665 3809TIP3 H168001 1.663 10.027 10.699 -0.7428 -0.5950 -0.7090 3809TIP3 H268002 1.647 9.961 10.834 0.5689 2.7763 1.2077 3810TIP3 OH268003 6.980 8.556 12.708 -0.8164 -0.1470 -0.5061 3810TIP3 H168004 6.891 8.573 12.676 -0.4645 3.9936 0.1784 3810TIP3 H268005 6.994 8.623 12.775 2.5110 -1.2963 0.1083 3811TIP3 OH268006 3.569 3.986 0.102 -0.6729 -0.2683 0.2954 3811TIP3 H168007 3.497 4.049 0.091 0.5398 0.9755 -0.9625 3811TIP3 H268008 3.614 4.013 0.181 -1.2790 -0.7439 0.8097 3812TIP3 OH268009 3.163 2.838 10.067 0.3490 0.0565 0.2414 3812TIP3 H168010 3.234 2.903 10.074 0.8127 -0.1639 -1.7434 3812TIP3 H268011 3.095 2.870 10.126 0.4547 2.5195 -0.8381 3813TIP3 OH268012 4.344 2.083 8.887 -0.0202 -0.1771 -0.6670 3813TIP3 H168013 4.353 2.002 8.837 -0.3940 -0.2777 -0.5754 3813TIP3 H268014 4.249 2.096 8.895 0.0379 0.0180 -0.2770 3814TIP3 OH268015 6.822 4.206 4.174 0.2723 0.0725 -0.3855 3814TIP3 H168016 6.800 4.290 4.214 1.2895 -0.7120 2.0000 3814TIP3 H268017 6.917 4.207 4.168 0.3405 -1.1128 0.2435 3815TIP3 OH268018 6.730 7.385 1.762 -0.4348 0.3888 -0.0974 3815TIP3 H168019 6.758 7.339 1.682 -1.8881 -0.8840 0.0891 3815TIP3 H268020 6.788 7.461 1.766 0.9515 -0.5240 -1.3280 3816TIP3 OH268021 6.195 2.650 2.435 0.4851 -0.0914 0.8070 3816TIP3 H168022 6.187 2.641 2.340 -0.4320 0.6468 0.8004 3816TIP3 H268023 6.288 2.666 2.450 0.7512 -0.9038 0.1039 3817TIP3 OH268024 8.225 5.823 9.801 0.8788 -0.5764 -0.2598 3817TIP3 H168025 8.199 5.893 9.741 0.4616 0.3757 0.9750 3817TIP3 H268026 8.319 5.838 9.816 1.2655 -1.5497 -1.5769 3818TIP3 OH268027 5.548 0.783 1.483 0.1879 -0.2772 0.4463 3818TIP3 H168028 5.454 0.795 1.468 0.5615 0.5624 -1.4495 3818TIP3 H268029 5.558 0.690 1.502 -0.7550 -0.9300 -1.9573 3819TIP3 OH268030 5.254 9.776 9.165 -0.0009 -0.1366 0.0054 3819TIP3 H168031 5.203 9.720 9.108 -0.6333 1.3886 -0.9787 3819TIP3 H268032 5.190 9.814 9.226 0.4652 -0.6929 0.8687 3820TIP3 OH268033 10.520 0.573 11.299 0.4427 -0.4500 -0.3348 3820TIP3 H168034 10.570 0.655 11.309 -3.2500 1.9152 0.6008 3820TIP3 H268035 10.519 0.535 11.386 -0.4004 0.1994 -0.0480 3821TIP3 OH268036 6.467 5.275 10.253 -0.7832 -0.2388 -0.1665 3821TIP3 H168037 6.399 5.246 10.315 -0.9889 -0.8237 -0.6585 3821TIP3 H268038 6.457 5.370 10.249 -1.1170 -0.2508 0.2976 3822TIP3 OH268039 7.427 2.897 11.575 -0.5635 0.2183 0.0458 3822TIP3 H168040 7.406 2.826 11.636 1.8180 -0.2906 0.3713 3822TIP3 H268041 7.364 2.966 11.595 -2.7070 -1.6172 -0.0201 3823TIP3 OH268042 0.923 6.121 0.556 -0.1739 -0.0112 0.2561 3823TIP3 H168043 0.828 6.127 0.542 -0.0536 0.6486 -0.3011 3823TIP3 H268044 0.934 6.132 0.651 -0.6206 0.3881 0.2662 3824TIP3 OH268045 6.920 4.883 10.929 -0.1329 0.0309 -0.2469 3824TIP3 H168046 7.012 4.889 10.955 -0.0993 -0.9092 -0.0824 3824TIP3 H268047 6.922 4.885 10.833 0.1226 -0.5498 -0.2609 3825TIP3 OH268048 6.923 5.075 11.364 -0.1057 0.4980 -1.0122 3825TIP3 H168049 6.965 5.135 11.426 -0.8669 -2.4114 2.6736 3825TIP3 H268050 6.995 5.044 11.309 1.2785 0.8861 0.4931 3826TIP3 OH268051 9.096 7.639 8.295 0.1906 0.4357 -0.2422 3826TIP3 H168052 9.143 7.625 8.213 0.1280 -2.1310 0.0578 3826TIP3 H268053 9.014 7.592 8.283 -0.2689 0.9057 0.9274 3827TIP3 OH268054 7.008 5.269 10.866 -0.2611 -0.5247 -0.4414 3827TIP3 H168055 7.023 5.363 10.855 -1.6099 -0.1709 0.4113 3827TIP3 H268056 6.948 5.246 10.795 2.5167 -1.4936 -2.6340 3828TIP3 OH268057 10.662 3.023 4.021 -0.1729 -0.1612 -0.4348 3828TIP3 H168058 10.613 3.093 3.978 -0.0289 0.3982 0.2827 3828TIP3 H268059 10.607 2.998 4.096 -0.2836 -0.9085 -0.7608 3829TIP3 OH268060 6.221 5.648 9.079 0.0786 -0.1208 0.8821 3829TIP3 H168061 6.255 5.560 9.061 -0.5693 -0.5457 1.6547 3829TIP3 H268062 6.265 5.674 9.160 0.0553 0.1572 0.8052 3830TIP3 OH268063 8.605 10.057 11.821 -0.8894 0.1237 0.1059 3830TIP3 H168064 8.555 10.081 11.743 -0.8351 0.3659 0.1444 3830TIP3 H268065 8.571 9.972 11.847 -1.3938 0.3548 0.2199 3831TIP3 OH268066 4.867 10.259 9.788 0.3728 0.1768 0.3456 3831TIP3 H168067 4.878 10.200 9.714 1.5455 0.1850 0.4981 3831TIP3 H268068 4.796 10.220 9.839 1.0002 -0.9977 0.3511 3832TIP3 OH268069 4.327 4.505 0.737 -0.3822 0.1201 0.7756 3832TIP3 H168070 4.343 4.449 0.661 1.6708 -0.4760 1.5685 3832TIP3 H268071 4.362 4.590 0.712 -1.6795 0.5441 0.3067 3833TIP3 OH268072 7.829 6.536 10.313 -0.0563 0.1977 0.4818 3833TIP3 H168073 7.795 6.623 10.333 -1.8031 -0.9243 2.9305 3833TIP3 H268074 7.841 6.494 10.398 1.3570 -1.7654 -0.5852 3834TIP3 OH268075 7.539 6.386 0.700 0.4697 0.6051 0.0425 3834TIP3 H168076 7.496 6.424 0.624 -0.4560 2.7326 1.5420 3834TIP3 H268077 7.535 6.454 0.767 -0.0700 -1.6629 2.4973 3835TIP3 OH268078 2.917 0.985 4.198 0.1940 0.5772 0.0441 3835TIP3 H168079 2.918 1.080 4.202 0.6649 0.6076 -0.6505 3835TIP3 H268080 2.977 0.957 4.267 -0.9120 0.7354 1.1067 3836TIP3 OH268081 6.683 8.664 2.385 0.1230 -0.1565 0.3023 3836TIP3 H168082 6.659 8.687 2.295 0.3829 -0.2966 0.1954 3836TIP3 H268083 6.610 8.613 2.418 -0.3331 0.5693 0.4423 3837TIP3 OH268084 3.262 4.751 11.910 0.2197 0.0520 0.1000 3837TIP3 H168085 3.224 4.761 11.823 -0.1367 1.4760 0.3917 3837TIP3 H268086 3.284 4.841 11.937 0.0977 -0.3350 1.5635 3838TIP3 OH268087 1.259 8.620 13.053 0.6428 0.2614 0.1530 3838TIP3 H168088 1.173 8.654 13.032 2.3261 3.3151 -2.7138 3838TIP3 H268089 1.290 8.578 12.973 1.7069 -1.2684 1.2789 3839TIP3 OH268090 2.283 3.271 11.526 0.1253 -0.0440 -0.1101 3839TIP3 H168091 2.237 3.231 11.601 1.3016 -1.3387 -0.0323 3839TIP3 H268092 2.213 3.304 11.470 -0.9250 -1.5974 0.1977 3840TIP3 OH268093 8.832 8.085 11.682 -0.2863 0.5986 -0.2073 3840TIP3 H168094 8.873 8.038 11.610 0.4181 0.4709 0.2617 3840TIP3 H268095 8.755 8.033 11.704 -1.2626 1.3493 -1.7235 3841TIP3 OH268096 9.142 1.461 2.759 0.0236 0.1224 -0.2596 3841TIP3 H168097 9.185 1.438 2.677 -0.2606 2.0373 -0.9799 3841TIP3 H268098 9.154 1.556 2.768 -1.3233 0.2139 1.1083 3842TIP3 OH268099 10.670 2.485 11.718 0.0578 -0.3219 0.0253 3842TIP3 H168100 10.608 2.554 11.741 0.5412 0.1215 -0.0117 3842TIP3 H268101 10.614 2.410 11.695 -0.4684 0.1144 -0.1302 3843TIP3 OH268102 7.020 11.095 0.162 0.0393 -0.0167 -0.1422 3843TIP3 H168103 7.061 11.064 0.081 -1.1265 -0.6304 -0.5170 3843TIP3 H268104 6.929 11.068 0.155 0.0885 -0.8818 1.7607 3844TIP3 OH268105 6.465 0.991 12.533 0.2651 0.0332 0.2767 3844TIP3 H168106 6.388 0.940 12.559 0.2483 -0.2689 -0.3486 3844TIP3 H268107 6.536 0.927 12.526 0.6844 0.3763 1.2681 3845TIP3 OH268108 11.545 8.926 9.512 -0.0229 -0.0034 -0.2388 3845TIP3 H168109 11.615 8.890 9.458 -0.5756 -0.8258 -0.4232 3845TIP3 H268110 11.465 8.898 9.469 -0.4905 1.7891 -0.6002 3846TIP3 OH268111 7.662 3.654 13.338 -0.0922 0.2457 0.6148 3846TIP3 H168112 7.608 3.721 13.379 -0.6857 -1.3418 2.6260 3846TIP3 H268113 7.612 3.573 13.347 0.4114 -0.4826 -2.0941 3847TIP3 OH268114 3.962 10.110 10.742 -0.2890 -0.0409 0.3140 3847TIP3 H168115 3.946 10.039 10.804 -5.0842 0.5539 0.1714 3847TIP3 H268116 3.935 10.074 10.657 0.2200 0.9980 -0.3099 3848TIP3 OH268117 4.456 5.159 1.310 -0.0559 0.2505 -0.3004 3848TIP3 H168118 4.370 5.181 1.274 -0.0683 0.1334 -0.3445 3848TIP3 H268119 4.484 5.237 1.357 0.7943 1.1042 -2.1049 3849TIP3 OH268120 5.466 5.210 0.763 -0.6873 0.7505 0.1677 3849TIP3 H168121 5.471 5.199 0.859 -0.4486 -0.9266 0.0013 3849TIP3 H268122 5.392 5.156 0.737 -0.0423 0.2496 -0.6977 3850TIP3 OH268123 3.375 10.231 8.691 -0.4442 0.3903 0.6563 3850TIP3 H168124 3.286 10.198 8.702 -0.7702 1.0562 0.0946 3850TIP3 H268125 3.368 10.298 8.622 0.5850 0.0380 0.1842 3851TIP3 OH268126 9.925 3.165 0.398 0.0842 -0.3468 0.6273 3851TIP3 H168127 9.903 3.073 0.407 -0.1796 -0.2912 0.5505 3851TIP3 H268128 10.020 3.166 0.385 -0.1697 -0.7576 -1.5048 3852TIP3 OH268129 3.583 5.843 8.856 0.1523 0.9642 -0.6273 3852TIP3 H168130 3.587 5.840 8.760 0.7713 1.7609 -0.6344 3852TIP3 H268131 3.510 5.901 8.875 -1.0646 -0.5055 -0.5845 3853TIP3 OH268132 7.736 3.666 10.716 0.5526 -0.0727 -0.4133 3853TIP3 H168133 7.744 3.710 10.801 -1.3952 -3.3768 1.6946 3853TIP3 H268134 7.701 3.734 10.658 1.0758 2.0757 1.6090 3854TIP3 OH268135 3.593 9.104 9.495 -0.8475 -0.1081 0.5380 3854TIP3 H168136 3.683 9.072 9.481 -0.4445 0.3059 2.0301 3854TIP3 H268137 3.557 9.111 9.407 0.1129 -1.6188 -0.0329 3855TIP3 OH268138 9.764 1.131 10.193 -0.0371 0.9351 -0.6648 3855TIP3 H168139 9.688 1.148 10.248 0.0988 -0.7408 0.1156 3855TIP3 H268140 9.792 1.217 10.162 -2.5619 1.5578 -1.4285 3856TIP3 OH268141 10.116 4.417 10.846 0.3947 0.8941 -0.1208 3856TIP3 H168142 10.073 4.336 10.875 3.5970 -0.3442 1.6727 3856TIP3 H268143 10.044 4.479 10.836 -2.0600 -1.7212 -0.1151 3857TIP3 OH268144 4.882 3.998 9.401 -0.3077 0.5498 -0.6859 3857TIP3 H168145 4.869 3.903 9.390 -2.3699 0.5101 1.1794 3857TIP3 H268146 4.823 4.038 9.337 -0.3820 0.5434 -0.6217 3858TIP3 OH268147 6.248 10.126 13.326 -0.6951 0.5533 -0.1573 3858TIP3 H168148 6.322 10.152 13.381 -0.0116 -0.3730 -0.6082 3858TIP3 H268149 6.178 10.108 13.388 -0.2559 0.5345 0.3451 3859TIP3 OH268150 7.681 10.339 11.187 -0.1701 0.1944 -0.5115 3859TIP3 H168151 7.738 10.388 11.245 0.1078 2.5058 -2.5473 3859TIP3 H268152 7.736 10.269 11.151 1.6084 2.4899 -2.5821 3860TIP3 OH268153 6.512 5.508 11.576 -0.4080 -0.0682 0.2643 3860TIP3 H168154 6.587 5.542 11.625 -0.4137 2.5370 -1.3304 3860TIP3 H268155 6.539 5.513 11.484 -2.1481 -0.0404 -0.2929 3861TIP3 OH268156 8.759 3.671 12.374 0.0872 0.2135 0.1798 3861TIP3 H168157 8.850 3.678 12.402 -0.1389 0.5469 0.8596 3861TIP3 H268158 8.712 3.737 12.425 -0.3970 0.6691 -0.8162 3862TIP3 OH268159 0.678 8.696 8.654 -0.5109 0.1539 0.1188 3862TIP3 H168160 0.608 8.653 8.703 1.5812 -1.0984 2.1486 3862TIP3 H268161 0.633 8.767 8.608 -3.6125 -2.3098 -1.0627 3863TIP3 OH268162 7.633 7.277 11.010 -0.0046 -0.3185 -0.1128 3863TIP3 H168163 7.669 7.267 10.922 0.7205 0.4458 0.0814 3863TIP3 H268164 7.570 7.349 11.002 -0.0474 -0.3495 -0.0511 3864TIP3 OH268165 10.181 9.593 12.105 0.3732 -0.0201 -0.6279 3864TIP3 H168166 10.271 9.605 12.073 -0.3024 0.0424 -2.5747 3864TIP3 H268167 10.152 9.682 12.126 0.0613 0.2225 -2.0164 3865TIP3 OH268168 7.381 10.017 9.370 -0.1138 -0.6001 0.2522 3865TIP3 H168169 7.467 10.057 9.355 -0.2270 -0.1551 0.7333 3865TIP3 H268170 7.384 9.987 9.461 -1.5543 2.3345 1.3953 3866TIP3 OH268171 7.529 2.470 8.627 -0.3357 -0.5968 0.3072 3866TIP3 H168172 7.554 2.377 8.629 -3.2442 -1.4936 -0.2991 3866TIP3 H268173 7.434 2.469 8.639 -0.6956 2.1784 -1.5129 3867TIP3 OH268174 7.643 6.115 10.769 0.2649 -0.3097 -0.1087 3867TIP3 H168175 7.579 6.055 10.806 1.1049 -0.9941 0.2909 3867TIP3 H268176 7.635 6.195 10.820 -0.5208 -0.2561 -0.3113 3868TIP3 OH268177 3.855 2.523 9.615 -0.1935 0.1285 0.3786 3868TIP3 H168178 3.893 2.611 9.626 -2.0878 0.9888 0.3321 3868TIP3 H268179 3.875 2.500 9.525 1.5135 -0.1209 0.7767 3869TIP3 OH268180 2.242 0.535 0.373 0.3775 -0.3695 -0.0212 3869TIP3 H168181 2.223 0.605 0.436 1.9065 0.6388 -0.6321 3869TIP3 H268182 2.156 0.505 0.344 -0.3219 1.6940 -0.2063 3870TIP3 OH268183 3.004 4.943 11.502 -0.3148 -0.3506 -0.1692 3870TIP3 H168184 2.934 4.983 11.452 1.2384 1.4592 -1.0373 3870TIP3 H268185 3.084 4.969 11.456 0.9261 -2.8083 0.4342 3871TIP3 OH268186 8.047 5.483 10.698 0.2838 0.5901 -0.2701 3871TIP3 H168187 8.020 5.532 10.620 -0.2740 1.8157 0.6518 3871TIP3 H268188 8.109 5.541 10.743 3.2096 -1.4489 -1.4300 3872TIP3 OH268189 8.264 11.528 10.444 -0.9059 -0.0140 0.5275 3872TIP3 H168190 8.334 11.559 10.388 -1.1506 -1.4964 -0.6887 3872TIP3 H268191 8.308 11.471 10.508 -0.8496 0.0338 0.5312 3873TIP3 OH268192 8.972 1.100 10.108 0.1639 -0.0118 0.1165 3873TIP3 H168193 9.002 1.189 10.128 1.6118 -0.0731 -1.5980 3873TIP3 H268194 8.990 1.089 10.015 -2.3592 -1.2313 -0.2941 3874TIP3 OH268195 9.463 1.253 12.957 -0.1758 0.3500 -0.2911 3874TIP3 H168196 9.389 1.225 12.902 -0.2036 2.6562 -1.5443 3874TIP3 H268197 9.535 1.265 12.895 0.6479 0.2379 0.6213 3875TIP3 OH268198 5.515 4.282 9.038 0.1761 -0.2132 0.1560 3875TIP3 H168199 5.533 4.334 8.960 3.2912 0.1705 1.0071 3875TIP3 H268200 5.567 4.323 9.107 0.2414 -2.5577 1.6075 3876TIP3 OH268201 5.233 1.862 4.188 -0.0055 -0.3272 -0.0395 3876TIP3 H168202 5.175 1.923 4.232 -0.8582 -2.2932 1.7022 3876TIP3 H268203 5.203 1.862 4.097 -0.9120 0.7262 0.2418 3877TIP3 OH268204 2.995 4.699 10.887 -0.1224 -0.0760 -0.3026 3877TIP3 H168205 2.908 4.673 10.857 0.9155 0.2501 -4.0705 3877TIP3 H268206 3.040 4.616 10.906 -0.9750 -0.2626 1.0899 3878TIP3 OH268207 8.542 7.046 13.245 -0.3594 0.0269 -0.1348 3878TIP3 H168208 8.561 7.033 13.338 2.8563 -0.5006 -0.7553 3878TIP3 H268209 8.595 7.122 13.220 -0.3706 -0.4737 -1.7703 3879TIP3 OH268210 10.713 6.984 13.111 0.1785 0.2466 -0.1700 3879TIP3 H168211 10.641 6.922 13.118 0.9788 -0.6257 0.6022 3879TIP3 H268212 10.788 6.939 13.150 1.3441 0.8313 -1.6391 3880TIP3 OH268213 10.444 2.111 13.221 0.4995 0.4210 0.1694 3880TIP3 H168214 10.352 2.107 13.246 0.3449 -2.4318 -0.5363 3880TIP3 H268215 10.451 2.192 13.170 -2.3151 -0.6056 -2.1537 3881TIP3 OH268216 11.003 9.090 9.574 0.0138 0.2920 -0.6703 3881TIP3 H168217 11.013 9.050 9.488 0.6245 0.8264 -0.8535 3881TIP3 H268218 11.092 9.108 9.603 -0.1402 -0.6045 0.4280 3882TIP3 OH268219 10.388 6.432 12.310 0.1666 -0.3907 -0.6700 3882TIP3 H168220 10.453 6.400 12.372 -2.5582 0.3529 2.9251 3882TIP3 H268221 10.328 6.358 12.297 -0.2582 0.0025 -0.9921 3883TIP3 OH268222 7.409 2.970 3.160 0.2301 0.0105 -0.3630 3883TIP3 H168223 7.328 2.984 3.111 1.3351 -1.0979 -2.6702 3883TIP3 H268224 7.399 3.024 3.238 -1.2294 2.7507 -2.2798 3884TIP3 OH268225 8.589 5.363 9.950 0.0502 0.0323 0.1053 3884TIP3 H168226 8.503 5.325 9.933 -0.2387 1.1700 -1.1962 3884TIP3 H268227 8.649 5.289 9.945 -0.9371 -0.9960 2.2988 3885TIP3 OH268228 0.685 7.927 -0.014 -0.1468 0.1481 0.1232 3885TIP3 H168229 0.766 7.966 0.018 -1.6971 3.2207 0.6910 3885TIP3 H268230 0.650 7.880 0.062 0.1219 0.5755 0.5174 3886TIP3 OH268231 9.014 5.696 11.012 -0.0417 -0.3879 0.4097 3886TIP3 H168232 8.949 5.629 11.030 1.1204 -2.3410 -2.0312 3886TIP3 H268233 9.084 5.650 10.966 0.8875 2.4880 -1.3310 3887TIP3 OH268234 7.072 7.434 10.342 -0.7541 0.3511 -0.8253 3887TIP3 H168235 6.994 7.389 10.374 -0.9144 -0.9848 -2.8834 3887TIP3 H268236 7.039 7.498 10.279 -0.3273 1.6661 0.2322 3888TIP3 OH268237 10.529 3.650 11.883 -0.2387 0.2389 -0.2032 3888TIP3 H168238 10.513 3.715 11.815 -0.2625 -0.6330 -1.0550 3888TIP3 H268239 10.466 3.671 11.952 -0.4861 0.8952 -0.6210 3889TIP3 OH268240 5.715 6.667 9.635 -0.1858 -0.0922 0.2371 3889TIP3 H168241 5.657 6.738 9.607 -0.2596 0.2312 1.1561 3889TIP3 H268242 5.800 6.689 9.596 -0.0521 0.8616 1.0354 3890TIP3 OH268243 10.590 5.940 12.396 -0.4934 -0.3865 0.3731 3890TIP3 H168244 10.590 5.950 12.491 -0.6263 -1.5291 0.5190 3890TIP3 H268245 10.501 5.911 12.376 -0.2227 -0.9936 0.0183 3891TIP3 OH268246 4.699 6.473 2.728 0.1719 0.0659 -0.4678 3891TIP3 H168247 4.685 6.502 2.817 -0.5434 -0.5762 -0.3544 3891TIP3 H268248 4.703 6.377 2.734 -0.6654 -0.0366 -1.2049 3892TIP3 OH268249 8.764 5.125 9.948 0.0851 0.2995 -0.0582 3892TIP3 H168250 8.838 5.179 9.975 -2.0235 3.0563 0.7042 3892TIP3 H268251 8.733 5.085 10.030 1.1153 -1.5029 -0.4937 3893TIP3 OH268252 3.727 9.599 12.634 0.5648 0.8870 -0.6200 3893TIP3 H168253 3.700 9.610 12.543 0.5058 1.0321 -0.5843 3893TIP3 H268254 3.652 9.558 12.677 0.3714 1.3462 -0.5079 3894TIP3 OH268255 3.359 2.086 2.311 -1.1585 0.7659 -0.2159 3894TIP3 H168256 3.364 2.012 2.252 -1.4801 0.2535 0.3825 3894TIP3 H268257 3.400 2.159 2.263 2.0608 -0.5145 0.3221 3895TIP3 OH268258 2.476 3.069 12.125 0.0844 -0.0033 -0.0265 3895TIP3 H168259 2.413 3.133 12.091 1.2785 0.1258 -2.1554 3895TIP3 H268260 2.534 3.050 12.051 0.3170 -2.9327 0.7784 3896TIP3 OH268261 2.654 6.756 11.506 -0.2952 -0.7665 -0.2493 3896TIP3 H168262 2.653 6.748 11.410 -0.8206 -1.1830 -0.2096 3896TIP3 H268263 2.723 6.820 11.523 -0.0066 -0.8928 -0.8926 3897TIP3 OH268264 3.561 11.255 10.520 -0.3309 0.0769 0.4308 3897TIP3 H168265 3.537 11.238 10.429 2.4953 0.2046 -0.4037 3897TIP3 H268266 3.477 11.267 10.564 -1.8601 -1.3926 -1.8471 3898TIP3 OH268267 0.115 8.130 1.045 0.2686 -0.4442 -0.2176 3898TIP3 H168268 0.139 8.155 1.135 2.1520 -1.6475 -0.3270 3898TIP3 H268269 0.075 8.209 1.008 -0.2176 0.1888 1.5525 3899TIP3 OH268270 9.716 9.719 9.079 -0.4563 0.0252 -0.4572 3899TIP3 H168271 9.733 9.813 9.075 1.4629 -0.2930 -0.5931 3899TIP3 H268272 9.725 9.697 9.172 1.0684 -0.3377 -0.6755 3900TIP3 OH268273 3.741 5.699 4.120 0.8506 -0.0073 0.4507 3900TIP3 H168274 3.830 5.663 4.116 0.7295 -0.1687 -1.8242 3900TIP3 H268275 3.686 5.623 4.140 0.8130 -0.8771 -2.4645 3901TIP3 OH268276 7.486 4.304 11.085 -0.1891 0.1291 -0.0228 3901TIP3 H168277 7.518 4.251 11.158 3.4592 0.8958 -0.8228 3901TIP3 H268278 7.488 4.245 11.010 2.0678 0.7754 -0.5547 3902TIP3 OH268279 2.878 1.931 12.336 0.1996 0.3249 -0.4583 3902TIP3 H168280 2.833 1.857 12.378 -2.0446 0.4287 -2.5034 3902TIP3 H268281 2.934 1.891 12.270 -0.7785 0.4192 -1.3542 3903TIP3 OH268282 6.108 5.373 10.695 -0.0795 -0.0719 -0.3414 3903TIP3 H168283 6.124 5.285 10.730 0.3223 -0.3140 -1.0968 3903TIP3 H268284 6.014 5.376 10.681 0.1106 -1.2421 -2.4043 3904TIP3 OH268285 5.848 5.312 10.674 0.3980 0.6866 0.1692 3904TIP3 H168286 5.841 5.339 10.766 0.9706 1.5900 -0.0353 3904TIP3 H268287 5.770 5.350 10.633 -0.9192 -1.3645 0.6250 3905TIP3 OH268288 10.546 8.250 8.749 -0.9127 -0.0165 -0.1684 3905TIP3 H168289 10.557 8.212 8.662 -1.5819 -0.2286 -0.1705 3905TIP3 H268290 10.616 8.314 8.757 1.3441 -2.4165 0.5171 3906TIP3 OH268291 5.457 7.847 0.401 0.5011 -0.1284 -0.0799 3906TIP3 H168292 5.467 7.805 0.487 1.4943 0.2718 0.0199 3906TIP3 H268293 5.369 7.884 0.402 -0.2653 -1.8660 -0.0274 3907TIP3 OH268294 8.370 10.059 13.102 -0.1904 0.2537 0.0326 3907TIP3 H168295 8.278 10.073 13.083 -0.9112 -3.5818 -0.0983 3907TIP3 H268296 8.408 10.031 13.018 0.5853 -0.2777 0.5453 3908TIP3 OH268297 8.316 10.469 10.720 -0.4107 -0.6637 -0.1079 3908TIP3 H168298 8.358 10.437 10.640 0.5419 -0.5002 0.3146 3908TIP3 H268299 8.281 10.554 10.695 0.3508 -0.3726 -0.2237 3909TIP3 OH268300 0.334 2.293 1.134 -0.0759 0.2627 -0.5111 3909TIP3 H168301 0.287 2.263 1.211 0.4215 1.1113 0.1418 3909TIP3 H268302 0.268 2.298 1.065 -0.9921 1.5373 0.4104 3910TIP3 OH268303 10.189 4.285 4.177 0.4150 -0.1329 -0.1955 3910TIP3 H168304 10.252 4.274 4.105 1.0279 1.2876 0.0915 3910TIP3 H268305 10.122 4.219 4.160 1.7848 -1.4673 -0.7200 3911TIP3 OH268306 5.558 8.431 11.229 0.6216 0.3428 -0.0162 3911TIP3 H168307 5.628 8.370 11.203 0.4303 0.1678 -0.1198 3911TIP3 H268308 5.535 8.476 11.148 0.7309 0.5217 0.0523 3912TIP3 OH268309 10.955 0.610 12.823 0.0749 -0.3750 0.4869 3912TIP3 H168310 10.876 0.591 12.772 -0.6437 1.7196 0.7166 3912TIP3 H268311 10.937 0.574 12.910 -0.8903 0.5697 0.6963 3913TIP3 OH268312 8.617 0.557 12.179 0.0890 0.4601 0.5132 3913TIP3 H168313 8.574 0.568 12.094 2.4065 1.2597 -0.6478 3913TIP3 H268314 8.710 0.557 12.158 0.7007 -0.1047 3.0079 3914TIP3 OH268315 9.507 10.444 9.652 0.0548 -0.1428 0.3840 3914TIP3 H168316 9.465 10.358 9.644 -0.9486 0.2219 1.4733 3914TIP3 H268317 9.521 10.455 9.746 1.6756 0.1995 0.1231 3915TIP3 OH268318 8.933 6.673 10.606 -0.2089 0.4911 0.3113 3915TIP3 H168319 8.923 6.580 10.586 1.0249 -0.1755 2.4267 3915TIP3 H268320 9.012 6.700 10.559 -0.4899 0.4314 -0.1956 3916TIP3 OH268321 9.560 4.289 9.841 0.3294 0.2411 0.1303 3916TIP3 H168322 9.509 4.252 9.770 1.1419 0.3617 -0.5370 3916TIP3 H268323 9.505 4.359 9.876 0.0508 0.4003 -0.6004 3917TIP3 OH268324 8.946 5.096 11.661 -0.2084 0.2206 -0.1877 3917TIP3 H168325 8.924 5.053 11.578 1.8622 -0.9737 -0.1797 3917TIP3 H268326 8.867 5.086 11.714 -0.3776 -2.2272 -0.7716 3918TIP3 OH268327 1.240 4.031 10.718 0.4477 0.2765 0.4381 3918TIP3 H168328 1.155 3.989 10.735 0.9519 -1.9049 -1.7190 3918TIP3 H268329 1.218 4.108 10.666 -0.2383 -1.0914 -1.4271 3919TIP3 OH268330 9.494 5.354 8.957 0.2068 1.0680 -0.1773 3919TIP3 H168331 9.529 5.265 8.962 -1.0681 0.5662 0.0939 3919TIP3 H268332 9.505 5.390 9.045 0.2960 1.0215 -0.1691 3920TIP3 OH268333 9.661 9.433 9.188 -0.2237 -0.0011 0.5896 3920TIP3 H168334 9.634 9.381 9.264 -1.5603 1.4131 1.1272 3920TIP3 H268335 9.738 9.480 9.219 -0.1645 -0.1900 0.7358 3921TIP3 OH268336 5.371 2.670 11.126 0.1975 0.9813 -0.1091 3921TIP3 H168337 5.304 2.732 11.158 0.8048 0.9730 1.2809 3921TIP3 H268338 5.431 2.660 11.200 0.0463 -1.3997 -0.2278 3922TIP3 OH268339 1.705 7.416 11.319 0.1177 -0.3829 -0.1457 3922TIP3 H168340 1.776 7.433 11.380 -0.3645 -1.7066 0.8210 3922TIP3 H268341 1.708 7.322 11.304 -0.2421 -0.1966 -1.6039 3923TIP3 OH268342 5.980 8.771 12.540 0.3616 -0.2230 0.0286 3923TIP3 H168343 6.020 8.803 12.459 1.0172 1.1706 0.8735 3923TIP3 H268344 5.890 8.748 12.514 -0.2490 2.5627 -0.6356 3924TIP3 OH268345 3.890 7.471 12.542 -0.1211 -0.1217 0.1268 3924TIP3 H168346 3.859 7.394 12.590 2.1936 -1.3368 -0.1665 3924TIP3 H268347 3.984 7.456 12.531 -0.0076 1.6247 -2.0348 3925TIP3 OH268348 5.533 5.053 9.183 -0.7355 0.0542 0.0556 3925TIP3 H168349 5.514 5.078 9.093 -1.0528 -0.1532 0.0621 3925TIP3 H268350 5.600 5.116 9.212 -0.4602 -0.0276 -0.3959 3926TIP3 OH268351 7.391 9.187 9.288 0.2075 0.6419 0.3840 3926TIP3 H168352 7.459 9.125 9.316 -0.5419 -0.1620 0.4679 3926TIP3 H268353 7.420 9.218 9.203 -0.0108 -0.8079 -0.2517 3927TIP3 OH268354 9.777 8.195 10.251 -0.0058 0.7864 -0.2227 3927TIP3 H168355 9.693 8.181 10.294 -0.3383 1.1369 -0.7392 3927TIP3 H268356 9.761 8.267 10.190 1.0202 1.8144 0.6596 3928TIP3 OH268357 0.830 0.452 10.110 -0.8297 0.7938 -0.3328 3928TIP3 H168358 0.914 0.445 10.065 0.1418 -0.5186 1.5220 3928TIP3 H268359 0.766 0.416 10.048 0.3177 -0.2206 -0.9727 3929TIP3 OH268360 4.625 6.647 9.211 -0.4765 -0.2676 0.3597 3929TIP3 H168361 4.606 6.611 9.124 -0.8120 2.0900 -0.6285 3929TIP3 H268362 4.720 6.650 9.215 -0.4621 -0.0071 -0.1017 3930TIP3 OH268363 8.562 1.118 11.449 -0.6141 0.2253 -0.0260 3930TIP3 H168364 8.473 1.088 11.467 -0.3762 -0.6318 -0.2353 3930TIP3 H268365 8.588 1.070 11.371 0.0051 0.5349 -0.0138 3931TIP3 OH268366 1.622 7.455 0.390 0.1461 -0.3076 0.0049 3931TIP3 H168367 1.580 7.537 0.412 -0.0269 0.0381 -1.5335 3931TIP3 H268368 1.667 7.429 0.471 1.0435 1.7924 0.2394 3932TIP3 OH268369 0.427 2.043 8.395 -0.2583 0.2525 -0.0433 3932TIP3 H168370 0.353 2.103 8.403 1.5978 2.4346 3.2585 3932TIP3 H268371 0.501 2.100 8.375 1.2299 -1.1955 1.0826 3933TIP3 OH268372 6.879 8.509 1.032 0.1011 0.0576 0.7014 3933TIP3 H168373 6.879 8.545 1.121 0.8186 0.3953 0.5729 3933TIP3 H268374 6.971 8.485 1.016 -0.0394 -0.0736 0.0811 3934TIP3 OH268375 4.584 7.928 9.713 0.2152 0.2239 -0.4912 3934TIP3 H168376 4.529 7.915 9.636 0.6291 1.3469 -0.9934 3934TIP3 H268377 4.644 7.998 9.688 1.0385 -0.1077 0.4926 3935TIP3 OH268378 10.294 4.249 0.580 0.4490 -0.6331 -0.1256 3935TIP3 H168379 10.377 4.259 0.534 0.1289 -2.6161 -1.1990 3935TIP3 H268380 10.309 4.178 0.642 -0.2800 -0.6113 0.0824 3936TIP3 OH268381 0.727 7.068 12.136 -0.5035 0.3764 -0.6526 3936TIP3 H168382 0.675 7.107 12.206 -0.2930 -0.0669 -0.2431 3936TIP3 H268383 0.793 7.134 12.115 -0.0283 0.1674 0.1699 3937TIP3 OH268384 5.399 4.270 11.591 0.2183 1.0494 0.5374 3937TIP3 H168385 5.340 4.284 11.517 -0.0311 -0.2111 0.4656 3937TIP3 H268386 5.342 4.275 11.668 -0.1813 -0.9415 0.4250 3938TIP3 OH268387 11.514 3.902 1.503 -0.5625 -0.0389 1.1915 3938TIP3 H168388 11.452 3.925 1.571 -1.1634 0.5579 0.4550 3938TIP3 H268389 11.481 3.819 1.467 0.5803 -1.1551 2.6003 3939TIP3 OH268390 7.126 2.435 11.062 0.0992 -0.2687 -0.0089 3939TIP3 H168391 7.053 2.383 11.028 0.7945 -1.3431 0.1052 3939TIP3 H268392 7.086 2.492 11.127 -0.9216 0.4060 -1.1820 3940TIP3 OH268393 4.852 9.829 1.505 0.2667 0.2039 0.0046 3940TIP3 H168394 4.936 9.793 1.534 -0.2224 0.9541 2.6398 3940TIP3 H268395 4.787 9.786 1.560 -0.9292 0.6522 -1.0242 3941TIP3 OH268396 7.268 10.725 2.444 -0.7539 0.2076 -0.3363 3941TIP3 H168397 7.322 10.775 2.506 -1.1194 0.1652 0.0228 3941TIP3 H268398 7.322 10.718 2.366 -0.5057 0.7483 -0.2202 3942TIP3 OH268399 8.133 5.333 8.528 0.1619 -0.5614 -0.0629 3942TIP3 H168400 8.208 5.288 8.568 1.1054 0.9713 -0.0388 3942TIP3 H268401 8.166 5.364 8.443 -0.6166 -0.3580 -0.2979 3943TIP3 OH268402 1.349 6.861 10.365 -0.1576 0.0103 -0.0177 3943TIP3 H168403 1.281 6.909 10.318 1.5619 1.2833 -1.3287 3943TIP3 H268404 1.395 6.928 10.416 0.8664 -0.6166 -0.0885 3944TIP3 OH268405 6.133 6.448 10.476 0.2019 0.7578 0.2417 3944TIP3 H168406 6.090 6.396 10.544 1.6967 -0.2122 0.4962 3944TIP3 H268407 6.223 6.456 10.506 0.9962 -0.0118 -1.7808 3945TIP3 OH268408 5.723 3.251 10.310 0.5604 0.2370 0.6306 3945TIP3 H168409 5.686 3.164 10.295 0.2577 0.3364 0.7924 3945TIP3 H268410 5.654 3.311 10.284 1.2036 0.4543 -0.6314 3946TIP3 OH268411 1.913 1.743 10.859 -0.0971 0.1067 -0.1781 3946TIP3 H168412 1.934 1.829 10.896 -1.0502 -0.0204 0.7137 3946TIP3 H268413 1.856 1.703 10.924 -0.3017 -0.8945 -0.9532 3947TIP3 OH268414 3.548 5.822 11.712 -0.2523 -0.0467 -0.4779 3947TIP3 H168415 3.501 5.812 11.629 -0.3019 -0.2234 -0.4288 3947TIP3 H268416 3.531 5.741 11.759 -1.5669 0.6886 0.3856 3948TIP3 OH268417 10.528 11.066 12.864 0.1258 -0.0248 0.1611 3948TIP3 H168418 10.560 11.019 12.787 -1.0007 -1.0461 0.2818 3948TIP3 H268419 10.596 11.130 12.883 0.0501 0.8645 -2.1991 3949TIP3 OH268420 5.309 2.910 10.112 0.7526 -0.2600 -0.8576 3949TIP3 H168421 5.319 3.005 10.105 0.5965 -0.1930 -0.2045 3949TIP3 H268422 5.328 2.891 10.203 1.7573 -0.9832 -1.2020 3950TIP3 OH268423 10.408 9.829 1.557 0.2161 -0.3794 0.3647 3950TIP3 H168424 10.410 9.811 1.463 1.8007 -0.4676 0.3933 3950TIP3 H268425 10.424 9.923 1.564 0.1747 -0.3855 0.5472 3951TIP3 OH268426 9.691 7.325 3.672 -0.3468 0.6631 -0.3389 3951TIP3 H168427 9.621 7.273 3.633 0.4639 0.1822 -1.2019 3951TIP3 H268428 9.646 7.387 3.728 -1.5621 1.2638 -1.9058 3952TIP3 OH268429 0.409 1.978 1.967 0.2258 0.1310 -0.0296 3952TIP3 H168430 0.488 2.018 2.005 0.3795 -0.4908 0.3097 3952TIP3 H268431 0.437 1.892 1.938 -0.1792 0.1541 -0.5030 3953TIP3 OH268432 9.913 8.275 1.028 -0.4532 -0.5247 -0.1878 3953TIP3 H168433 9.883 8.365 1.015 -0.0333 -0.3847 -0.1992 3953TIP3 H268434 9.913 8.237 0.940 -0.6702 -0.5506 -0.1781 3954TIP3 OH268435 9.590 1.970 13.005 0.4861 0.0163 -0.0913 3954TIP3 H168436 9.563 1.880 12.987 -1.4372 0.2349 1.3835 3954TIP3 H268437 9.586 1.978 13.100 0.4838 1.6926 -0.2045 3955TIP3 OH268438 10.425 9.129 12.442 0.0159 -0.3984 0.4018 3955TIP3 H168439 10.462 9.044 12.465 1.7375 0.1646 -0.2082 3955TIP3 H268440 10.344 9.108 12.396 -0.1360 -1.6691 1.1953 3956TIP3 OH268441 11.238 1.821 9.977 -0.1112 0.1692 -0.4578 3956TIP3 H168442 11.209 1.732 9.995 1.4587 -0.7663 -2.2691 3956TIP3 H268443 11.328 1.824 10.007 -0.0366 1.0314 -0.7432 3957TIP3 OH268444 2.607 1.459 13.127 -0.1098 0.3886 -0.1004 3957TIP3 H168445 2.543 1.472 13.197 0.2402 -1.7556 0.7023 3957TIP3 H268446 2.554 1.441 13.050 -0.5142 -0.6808 0.4078 3958TIP3 OH268447 4.823 8.841 10.873 -0.8463 -0.2611 -0.1447 3958TIP3 H168448 4.884 8.840 10.799 0.3268 1.1049 0.7522 3958TIP3 H268449 4.737 8.856 10.833 -0.4797 -1.1314 -1.3399 3959TIP3 OH268450 8.462 1.330 10.581 -0.2304 0.3116 -0.4203 3959TIP3 H168451 8.403 1.377 10.641 -0.1060 1.0003 -0.8343 3959TIP3 H268452 8.528 1.394 10.557 -0.9430 0.4134 -2.2413 3960TIP3 OH268453 4.387 1.626 13.139 -0.1607 -0.1179 -0.3977 3960TIP3 H168454 4.335 1.626 13.059 -1.7297 -0.2257 0.5805 3960TIP3 H268455 4.393 1.534 13.164 -2.1868 0.0946 1.1176 3961TIP3 OH268456 9.793 2.301 11.320 0.0675 -0.4672 -0.4055 3961TIP3 H168457 9.865 2.360 11.340 0.3097 -0.7288 -0.4848 3961TIP3 H268458 9.718 2.358 11.302 -0.1264 -0.2228 1.0786 3962TIP3 OH268459 6.326 3.282 12.756 0.3742 0.5414 -0.1525 3962TIP3 H168460 6.280 3.217 12.810 -1.5346 0.9944 -1.1586 3962TIP3 H268461 6.325 3.362 12.810 1.6515 0.0981 0.5778 3963TIP3 OH268462 10.363 7.041 2.028 -0.4147 -0.1934 -0.6721 3963TIP3 H168463 10.344 7.123 1.982 -0.9515 0.0346 -0.0484 3963TIP3 H268464 10.459 7.039 2.035 -0.4476 0.9537 0.3371 3964TIP3 OH268465 9.386 0.496 2.212 0.0822 0.2058 -0.7660 3964TIP3 H168466 9.326 0.516 2.140 0.6127 -1.0051 -1.5789 3964TIP3 H268467 9.397 0.401 2.208 0.3867 0.1558 0.7186 3965TIP3 OH268468 4.416 10.623 11.910 -0.3855 0.0448 -0.2880 3965TIP3 H168469 4.496 10.667 11.882 -0.3771 0.0679 -0.2264 3965TIP3 H268470 4.348 10.659 11.852 -0.0012 -1.5551 -1.8096 3966TIP3 OH268471 3.530 4.065 0.783 -0.1387 -0.2420 -0.9571 3966TIP3 H168472 3.603 4.097 0.836 -0.9389 -0.1027 0.1140 3966TIP3 H268473 3.476 4.015 0.845 -0.7396 -0.6742 -1.8150 3967TIP3 OH268474 2.244 2.625 10.010 0.1003 -0.6521 0.6023 3967TIP3 H168475 2.213 2.544 9.969 1.5346 -0.9293 0.0418 3967TIP3 H268476 2.327 2.645 9.967 -0.4851 1.4532 0.3199 3968TIP3 OH268477 7.502 3.166 1.829 -0.0006 0.1244 -0.4241 3968TIP3 H168478 7.555 3.093 1.861 -0.8045 -0.0074 0.6603 3968TIP3 H268479 7.461 3.134 1.749 -1.7835 -1.3080 0.9823 3969TIP3 OH268480 6.787 5.756 0.791 0.2024 0.4188 0.5000 3969TIP3 H168481 6.780 5.810 0.712 -1.8813 -1.4678 -0.7303 3969TIP3 H268482 6.749 5.809 0.860 -1.3875 0.7544 -0.5809 3970TIP3 OH268483 9.148 8.300 0.559 0.0195 0.0673 -0.3433 3970TIP3 H168484 9.189 8.353 0.492 1.5094 0.8631 1.1273 3970TIP3 H268485 9.108 8.364 0.619 0.7217 -0.5007 0.7580 3971TIP3 OH268486 9.065 6.245 0.776 -0.1362 0.3722 -0.5488 3971TIP3 H168487 9.061 6.243 0.872 0.3158 1.3132 -0.4993 3971TIP3 H268488 8.974 6.246 0.748 -0.4287 -3.6065 -0.2792 3972TIP3 OH268489 11.483 7.116 12.138 -0.1554 -0.1818 -0.1984 3972TIP3 H168490 11.480 7.095 12.044 0.6143 0.0844 -0.2933 3972TIP3 H268491 11.480 7.212 12.141 0.4349 -0.1686 0.0162 3973TIP3 OH268492 7.461 1.597 11.071 0.1410 -0.7739 0.2523 3973TIP3 H168493 7.426 1.686 11.071 -0.0546 -0.8416 -0.5297 3973TIP3 H268494 7.409 1.551 11.138 -1.8601 -1.0763 -1.3931 3974TIP3 OH268495 10.466 3.621 0.276 -0.0465 0.4276 -0.3578 3974TIP3 H168496 10.501 3.533 0.293 0.7024 0.4097 -1.8309 3974TIP3 H268497 10.466 3.664 0.361 -2.2417 -1.5971 0.7897 3975TIP3 OH268498 8.251 1.465 10.729 -0.0009 0.0697 -0.2351 3975TIP3 H168499 8.159 1.481 10.709 -0.8681 -1.0841 2.4270 3975TIP3 H268500 8.264 1.506 10.815 1.6331 -0.7795 -0.0402 3976TIP3 OH268501 5.565 5.410 0.299 0.4726 -0.7428 0.1397 3976TIP3 H168502 5.502 5.405 0.227 1.1407 0.4211 -0.5439 3976TIP3 H268503 5.527 5.354 0.367 0.0129 -2.1688 -1.2239 3977TIP3 OH268504 3.482 1.249 2.288 -0.0729 -0.0923 0.5499 3977TIP3 H168505 3.449 1.211 2.369 3.1622 -0.0852 2.0077 3977TIP3 H268506 3.465 1.343 2.298 0.3207 -0.0899 1.2255 3978TIP3 OH268507 1.491 1.831 9.583 0.4844 -0.1990 0.0958 3978TIP3 H168508 1.477 1.796 9.494 1.8970 0.5453 -0.4446 3978TIP3 H268509 1.585 1.828 9.595 0.3507 0.2809 1.3615 3979TIP3 OH268510 3.048 1.668 11.313 0.1432 0.3428 0.3950 3979TIP3 H168511 3.114 1.604 11.286 0.1796 0.2480 0.7083 3979TIP3 H268512 3.097 1.750 11.319 -0.0763 0.5939 -0.8598 3980TIP3 OH268513 0.309 7.429 10.003 0.1063 0.6492 -0.3340 3980TIP3 H168514 0.272 7.343 9.988 1.1316 -0.0963 1.1644 3980TIP3 H268515 0.244 7.475 10.056 -0.4318 0.8243 -1.1217 3981TIP3 OH268516 8.507 0.824 12.312 0.4967 -0.2710 0.1367 3981TIP3 H168517 8.478 0.769 12.239 1.3462 -1.1281 0.4283 3981TIP3 H268518 8.450 0.800 12.384 1.0201 -0.9655 0.3311 3982TIP3 OH268519 1.257 7.456 1.880 0.1156 -0.0257 0.6272 3982TIP3 H168520 1.301 7.508 1.812 -1.7110 -0.7065 -1.1673 3982TIP3 H268521 1.275 7.504 1.961 1.5123 1.3931 -0.4465 3983TIP3 OH268522 7.343 11.267 1.350 0.3106 0.3419 -0.1833 3983TIP3 H168523 7.290 11.231 1.279 0.0474 0.7375 -0.1862 3983TIP3 H268524 7.335 11.202 1.421 -0.3239 0.4907 -0.1191 3984TIP3 OH268525 9.731 4.380 1.982 0.2145 0.3010 0.2737 3984TIP3 H168526 9.692 4.306 2.030 -0.8522 1.6689 1.6236 3984TIP3 H268527 9.738 4.349 1.892 -0.7635 -1.2253 0.6749 3985TIP3 OH268528 2.571 2.097 2.978 0.5955 -0.7145 -0.1796 3985TIP3 H168529 2.496 2.042 2.957 1.5811 -1.6758 -1.3439 3985TIP3 H268530 2.647 2.040 2.965 1.5729 0.4289 0.2934 3986TIP3 OH268531 7.303 5.096 10.109 -0.5134 -0.3181 0.1109 3986TIP3 H168532 7.376 5.108 10.049 0.8704 -1.0326 1.5734 3986TIP3 H268533 7.250 5.027 10.068 -1.0117 0.9714 -1.5015 3987TIP3 OH268534 0.176 8.133 10.157 -0.4592 -0.0814 -0.4305 3987TIP3 H168535 0.142 8.222 10.141 -2.4184 -0.9185 -1.3310 3987TIP3 H268536 0.127 8.103 10.233 0.4273 -0.2848 0.0600 3988TIP3 OH268537 2.145 2.104 11.378 0.4337 0.5848 -0.7346 3988TIP3 H168538 2.240 2.108 11.372 0.6553 -1.8480 -0.2305 3988TIP3 H268539 2.128 2.075 11.468 -0.7391 0.4855 -0.9668 3989TIP3 OH268540 7.533 7.473 13.122 0.4043 -0.0615 0.5125 3989TIP3 H168541 7.570 7.561 13.132 -1.1060 0.7849 -0.8132 3989TIP3 H268542 7.606 7.419 13.094 1.1837 0.9622 0.5242 3990TIP3 OH268543 10.902 4.086 8.853 0.4239 -0.4049 0.1048 3990TIP3 H168544 10.817 4.115 8.819 0.6911 -0.6155 -0.7743 3990TIP3 H268545 10.954 4.167 8.859 -0.1380 -0.1181 1.6134 3991TIP3 OH268546 5.889 3.790 12.608 -0.3804 0.2588 0.1633 3991TIP3 H168547 5.982 3.791 12.633 -0.2456 -2.3850 0.0158 3991TIP3 H268548 5.890 3.806 12.513 -0.0874 0.2738 0.1670 3992TIP3 OH268549 10.308 2.773 13.297 -0.4649 0.0961 -0.6717 3992TIP3 H168550 10.325 2.848 13.354 -3.2773 0.2384 0.1316 3992TIP3 H268551 10.252 2.809 13.227 -0.9494 -1.0235 -0.8708 3993TIP3 OH268552 6.678 6.328 10.033 -0.2752 -0.4844 -0.3939 3993TIP3 H168553 6.670 6.299 9.942 1.9302 -0.9201 -0.5002 3993TIP3 H268554 6.634 6.412 10.036 -1.9908 -1.2935 -1.4009 3994TIP3 OH268555 0.083 6.175 11.546 -0.0822 -0.1631 0.3560 3994TIP3 H168556 0.056 6.132 11.627 -0.8058 0.1440 0.2858 3994TIP3 H268557 0.176 6.194 11.558 -0.3409 0.5156 1.4083 3995TIP3 OH268558 8.865 0.607 10.820 0.2493 -0.7285 0.1670 3995TIP3 H168559 8.887 0.625 10.729 0.1106 0.6662 0.3721 3995TIP3 H268560 8.791 0.547 10.816 -0.2360 -0.0942 -0.6771 3996TIP3 OH268561 7.905 3.861 10.412 0.2787 -0.2975 -0.9261 3996TIP3 H168562 7.903 3.920 10.336 0.0638 -1.8256 -2.1385 3996TIP3 H268563 7.992 3.822 10.410 0.0807 -0.7533 -0.6920 3997TIP3 OH268564 4.693 9.543 9.254 -0.5723 0.0386 -0.7327 3997TIP3 H168565 4.634 9.598 9.304 -0.9617 1.4634 -2.6385 3997TIP3 H268566 4.636 9.478 9.212 -0.9576 1.7063 -2.9554 3998TIP3 OH268567 3.066 2.664 12.713 -0.0011 -0.2458 -0.2543 3998TIP3 H168568 3.079 2.639 12.621 -0.1736 -1.7022 0.0828 3998TIP3 H268569 3.081 2.758 12.715 -0.0322 -0.1824 -1.7855 3999TIP3 OH268570 8.584 2.719 10.064 -0.2968 0.1228 -0.4848 3999TIP3 H168571 8.668 2.693 10.026 0.0565 -3.4528 2.1581 3999TIP3 H268572 8.597 2.710 10.159 -3.4502 0.1636 0.0518 4000TIP3 OH268573 7.452 4.260 10.214 0.2459 -0.4346 0.7280 4000TIP3 H168574 7.520 4.283 10.152 -0.1768 0.1889 0.4815 4000TIP3 H268575 7.373 4.250 10.161 -0.1865 0.4119 1.1913 4001TIP3 OH268576 7.129 7.088 10.108 0.7370 -0.4760 0.0766 4001TIP3 H168577 7.181 7.025 10.158 -0.3377 -1.7443 -0.3510 4001TIP3 H268578 7.058 7.036 10.071 -0.1530 0.9945 -0.3395 4002TIP3 OH268579 9.715 5.912 12.592 -0.2163 -0.1377 0.0019 4002TIP3 H168580 9.804 5.876 12.602 0.3224 1.0146 -0.4816 4002TIP3 H268581 9.698 5.955 12.676 -0.0185 0.2819 -0.1727 4003TIP3 OH268582 8.513 10.531 9.471 -0.4489 0.0762 -0.5994 4003TIP3 H168583 8.464 10.461 9.513 0.3817 -0.7615 -0.9809 4003TIP3 H268584 8.570 10.486 9.408 2.1492 0.7683 1.0674 4004TIP3 OH268585 1.245 5.138 4.863 -0.0195 0.4949 -0.5975 4004TIP3 H168586 1.322 5.118 4.917 0.4327 1.7863 -0.7231 4004TIP3 H268587 1.188 5.188 4.921 0.7403 2.4293 -1.4287 4005TIP3 OH268588 8.825 2.618 1.410 0.1466 -0.2587 -0.0645 4005TIP3 H168589 8.911 2.586 1.381 0.4903 0.3419 0.2911 4005TIP3 H268590 8.822 2.597 1.503 -0.1302 -0.3479 -0.0925 4006TIP3 OH268591 9.832 7.203 11.470 0.5510 -0.3988 -0.1664 4006TIP3 H168592 9.786 7.177 11.391 1.2899 1.4434 -1.2573 4006TIP3 H268593 9.907 7.254 11.439 2.5386 -2.0477 1.5958 4007TIP3 OH268594 4.115 1.974 9.871 0.0548 -0.5111 -0.6509 4007TIP3 H168595 4.141 1.959 9.781 0.3734 -0.5598 -0.5517 4007TIP3 H268596 4.184 2.030 9.907 0.2820 -1.0542 -0.2394 4008TIP3 OH268597 3.847 5.420 10.567 -0.0449 -0.6956 -0.0546 4008TIP3 H168598 3.844 5.335 10.611 0.4929 -0.9667 -0.5307 4008TIP3 H268599 3.915 5.469 10.613 1.7136 -1.5782 -1.5982 4009TIP3 OH268600 9.201 1.877 9.676 -0.0331 0.1987 0.1807 4009TIP3 H168601 9.207 1.846 9.767 0.7168 -0.0670 0.0462 4009TIP3 H268602 9.275 1.836 9.632 -0.7238 -0.1412 -0.7001 4010TIP3 OH268603 3.763 10.000 0.796 0.2123 0.3541 0.0265 4010TIP3 H168604 3.690 10.062 0.793 -0.9459 -0.8128 1.9348 4010TIP3 H268605 3.741 9.941 0.868 2.7858 -0.3923 0.2901 4011TIP3 OH268606 6.847 4.763 9.136 0.7540 -0.4344 0.6245 4011TIP3 H168607 6.887 4.708 9.203 -1.7775 -1.3221 1.5141 4011TIP3 H268608 6.756 4.733 9.131 0.3667 0.8745 -1.8903 4012TIP3 OH268609 6.546 7.079 10.162 0.3756 -0.2583 0.2568 4012TIP3 H168610 6.600 7.157 10.146 2.8292 -1.1362 3.2292 4012TIP3 H268611 6.477 7.111 10.221 0.6918 -0.1070 0.5480 4013TIP3 OH268612 1.504 0.469 13.364 -0.0617 -0.0163 0.2476 4013TIP3 H168613 1.478 0.492 13.275 -0.4747 -1.3858 -0.0180 4013TIP3 H268614 1.459 0.532 13.420 -1.0458 -0.0870 -0.4391 4014TIP3 OH268615 0.450 6.940 0.691 -0.4217 -0.0288 -0.5421 4014TIP3 H168616 0.420 6.930 0.782 -0.3731 -0.4012 -0.5691 4014TIP3 H268617 0.372 6.927 0.638 -0.5125 0.4861 -0.5447 4015TIP3 OH268618 7.506 0.590 9.847 0.2316 -0.2615 0.6459 4015TIP3 H168619 7.440 0.531 9.810 0.0315 0.9474 -1.0235 4015TIP3 H268620 7.465 0.677 9.843 2.3444 0.7363 -1.6286 4016TIP3 OH268621 7.721 5.070 2.648 0.1027 0.3005 -0.0871 4016TIP3 H168622 7.630 5.046 2.665 -0.4559 2.1121 -0.3072 4016TIP3 H268623 7.763 5.070 2.734 -0.0935 -0.4981 0.0194 4017TIP3 OH268624 7.534 1.424 8.726 -0.1799 0.4703 -0.3969 4017TIP3 H168625 7.496 1.490 8.668 -0.4148 1.6910 1.0706 4017TIP3 H268626 7.627 1.423 8.704 -0.1098 1.5660 -0.2200 4018TIP3 OH268627 2.038 8.200 12.428 0.4233 -0.0693 -0.0906 4018TIP3 H168628 2.061 8.109 12.445 -0.2049 -0.5120 -1.4288 4018TIP3 H268629 2.038 8.241 12.514 4.0922 -0.4653 0.2548 4019TIP3 OH268630 0.524 0.319 9.077 -0.4651 0.0608 -0.0598 4019TIP3 H168631 0.471 0.299 9.000 1.3049 -3.0125 -0.6619 4019TIP3 H268632 0.586 0.386 9.048 -0.8738 0.1054 -0.8283 4020TIP3 OH268633 9.080 7.641 5.116 -0.0978 -0.1508 0.5370 4020TIP3 H168634 9.151 7.592 5.074 0.8041 2.4166 -1.2049 4020TIP3 H268635 9.125 7.709 5.167 -1.2721 0.5860 0.6361 4021TIP3 OH268636 8.389 1.904 9.892 -0.0025 0.1637 -0.3223 4021TIP3 H168637 8.308 1.952 9.908 -0.2418 0.4128 -2.0271 4021TIP3 H268638 8.447 1.931 9.963 -0.9603 1.0407 0.1576 4022TIP3 OH268639 9.458 0.779 0.251 0.1039 -0.2765 -0.6608 4022TIP3 H168640 9.405 0.824 0.185 0.5512 -0.9831 -1.5304 4022TIP3 H268641 9.396 0.757 0.321 -0.3337 0.6962 -0.7269 4023TIP3 OH268642 10.428 5.562 12.371 -1.0691 -0.2135 0.1318 4023TIP3 H168643 10.497 5.614 12.330 0.3696 -1.3745 0.9536 4023TIP3 H268644 10.418 5.600 12.458 0.2315 -1.4211 0.8642 4024TIP3 OH268645 0.182 4.686 11.464 -0.4285 -0.1891 -0.0778 4024TIP3 H168646 0.248 4.746 11.497 -0.9502 0.2881 0.1088 4024TIP3 H268647 0.112 4.743 11.432 -1.9539 -0.6958 2.1512 4025TIP3 OH268648 5.852 8.876 11.683 0.4279 0.5293 0.1269 4025TIP3 H168649 5.806 8.959 11.670 -0.2823 -0.0378 -1.1438 4025TIP3 H268650 5.945 8.898 11.672 0.1989 1.0409 -0.9304 4026TIP3 OH268651 7.948 4.769 11.072 0.5519 -0.3177 -0.3262 4026TIP3 H168652 7.887 4.695 11.062 1.7888 -1.5175 0.6133 4026TIP3 H268653 7.971 4.768 11.164 1.6557 0.3893 -0.5827 4027TIP3 OH268654 5.435 8.396 11.859 0.0422 -0.5525 -0.4429 4027TIP3 H168655 5.412 8.439 11.776 -0.2652 -0.6354 -0.4042 4027TIP3 H268656 5.515 8.348 11.840 -1.6021 -3.0706 -1.5701 4028TIP3 OH268657 2.481 3.064 2.993 -0.3832 0.0771 -0.7309 4028TIP3 H168658 2.549 3.126 2.970 0.3193 -0.0506 0.8504 4028TIP3 H268659 2.433 3.048 2.912 -1.1435 3.3032 -1.0300 4029TIP3 OH268660 9.218 10.128 0.427 -0.2395 1.0752 -0.3342 4029TIP3 H168661 9.252 10.048 0.466 0.0906 1.7714 0.8798 4029TIP3 H268662 9.184 10.178 0.502 0.4101 2.4698 -0.9355 4030TIP3 OH268663 6.176 8.961 10.345 0.2489 0.3242 0.6697 4030TIP3 H168664 6.168 9.051 10.377 0.5633 0.2134 1.0663 4030TIP3 H268665 6.087 8.933 10.327 0.2073 1.0227 -0.2977 4031TIP3 OH268666 10.042 6.995 8.192 0.1777 -0.4731 0.1669 4031TIP3 H168667 10.133 6.983 8.220 1.0317 -1.4275 -2.6480 4031TIP3 H268668 10.002 6.909 8.205 -0.1279 -0.2438 0.7498 4032TIP3 OH268669 10.379 10.592 10.841 0.0601 -0.0768 0.1167 4032TIP3 H168670 10.408 10.502 10.852 0.4194 -0.1383 -1.1282 4032TIP3 H268671 10.298 10.585 10.789 0.1162 0.3154 -0.0254 4033TIP3 OH268672 9.473 5.526 10.308 0.1831 -0.4535 0.0858 4033TIP3 H168673 9.492 5.463 10.239 -0.8369 -0.6257 -0.0530 4033TIP3 H268674 9.546 5.518 10.369 0.0335 -1.8207 0.1014 4034TIP3 OH268675 5.319 8.919 9.510 -0.4539 0.0712 0.4886 4034TIP3 H168676 5.271 9.002 9.504 0.4959 0.6951 1.2583 4034TIP3 H268677 5.403 8.943 9.549 0.9574 -0.7935 -1.8120 4035TIP3 OH268678 6.596 5.413 2.259 -0.2005 -0.0041 -0.0916 4035TIP3 H168679 6.581 5.351 2.188 -1.0166 -0.7701 0.7232 4035TIP3 H268680 6.611 5.358 2.336 0.2596 0.8130 0.4137 4036TIP3 OH268681 2.706 2.803 1.017 0.2818 0.0360 -0.1626 4036TIP3 H168682 2.769 2.731 1.022 1.2514 0.8848 0.1156 4036TIP3 H268683 2.732 2.863 1.086 -0.5300 0.6602 -0.3792 4037TIP3 OH268684 0.726 6.471 10.692 -0.4354 -0.1499 -0.1936 4037TIP3 H168685 0.773 6.482 10.775 1.2475 1.1669 -1.2291 4037TIP3 H268686 0.655 6.535 10.696 0.8209 1.3514 -0.4712 4038TIP3 OH268687 8.837 6.016 10.038 -0.2817 -0.0876 0.3281 4038TIP3 H168688 8.888 6.089 10.003 -0.0555 -0.8883 -1.0951 4038TIP3 H268689 8.894 5.975 10.102 -0.1809 0.6216 0.7022 4039TIP3 OH268690 2.656 8.723 9.395 -0.6807 -0.1233 -0.3847 4039TIP3 H168691 2.593 8.777 9.347 -0.7701 -0.3887 -0.5631 4039TIP3 H268692 2.685 8.779 9.467 -1.7659 -0.3241 0.2114 4040TIP3 OH268693 8.363 3.508 8.818 -0.0799 -0.2452 0.3727 4040TIP3 H168694 8.452 3.527 8.788 -0.7555 0.1740 -1.5179 4040TIP3 H268695 8.318 3.475 8.740 -1.4080 -1.1188 1.4578 4041TIP3 OH268696 9.462 6.625 9.903 0.1192 0.1756 -0.3021 4041TIP3 H168697 9.433 6.717 9.901 1.9725 0.8192 -2.4229 4041TIP3 H268698 9.557 6.631 9.912 0.3729 -1.4822 -1.5664 4042TIP3 OH268699 9.047 5.335 0.036 -0.2823 -0.2062 -0.0923 4042TIP3 H168700 9.028 5.265 -0.026 0.6570 -1.1527 0.6636 4042TIP3 H268701 9.019 5.415 -0.009 -0.3335 -0.9492 -1.4213 4043TIP3 OH268702 8.885 0.980 11.340 -0.4417 0.1318 0.4929 4043TIP3 H168703 8.951 1.044 11.315 -0.3021 -0.6620 -1.3103 4043TIP3 H268704 8.930 0.923 11.403 0.5799 -0.3047 -0.5928 4044TIP3 OH268705 11.263 7.352 9.868 -0.1217 0.4290 0.0029 4044TIP3 H168706 11.281 7.446 9.859 1.1892 0.1295 -0.7689 4044TIP3 H268707 11.226 7.326 9.784 -1.7536 0.4782 0.6563 4045TIP3 OH268708 7.882 11.307 9.884 -0.2764 1.0946 0.5156 4045TIP3 H168709 7.882 11.300 9.979 1.5886 -2.6040 0.4330 4045TIP3 H268710 7.956 11.365 9.864 -0.8405 2.0958 1.2848 4046TIP3 OH268711 3.969 10.256 1.037 -0.5403 0.5380 -0.4454 4046TIP3 H168712 4.034 10.231 0.971 -0.4950 -2.1960 0.5191 4046TIP3 H268713 3.911 10.317 0.991 1.3332 1.2817 -1.9954 4047TIP3 OH268714 8.577 4.041 2.064 -0.0487 0.0482 0.2945 4047TIP3 H168715 8.495 4.090 2.060 -0.5783 -0.8014 0.5680 4047TIP3 H268716 8.562 3.973 2.129 1.1837 0.4211 1.0022 4048TIP3 OH268717 6.865 11.577 8.589 0.0097 0.1145 0.4429 4048TIP3 H168718 6.942 11.610 8.635 0.7768 -2.4048 1.1271 4048TIP3 H268719 6.899 11.508 8.531 -1.5035 0.2484 -0.6606 4049TIP3 OH268720 4.271 5.661 10.829 -0.3183 0.1343 0.2566 4049TIP3 H168721 4.302 5.571 10.818 0.7425 0.6430 -1.1053 4049TIP3 H268722 4.350 5.715 10.820 -0.9912 1.2265 0.7276 4050TIP3 OH268723 10.786 4.825 11.559 -0.1852 -0.9982 0.2334 4050TIP3 H168724 10.849 4.891 11.531 -0.5682 -0.4773 0.5685 4050TIP3 H268725 10.833 4.742 11.552 0.5761 -0.6102 0.5794 4051TIP3 OH268726 2.438 2.306 4.603 -0.3363 -0.5412 -0.4911 4051TIP3 H168727 2.376 2.357 4.654 -1.3370 -1.7743 -0.4063 4051TIP3 H268728 2.499 2.269 4.667 -0.2240 -0.2706 -0.4430 4052TIP3 OH268729 9.980 9.930 12.886 0.2748 -0.0374 -0.1601 4052TIP3 H168730 10.060 9.966 12.847 1.0662 0.2937 1.6459 4052TIP3 H268731 9.989 9.948 12.979 -0.4308 -2.7922 0.5259 4053TIP3 OH268732 0.402 4.485 1.373 -0.0394 0.1117 -0.5258 4053TIP3 H168733 0.433 4.426 1.304 2.3614 1.2288 -0.5295 4053TIP3 H268734 0.387 4.568 1.328 0.1758 0.4667 0.0433 4054TIP3 OH268735 5.733 3.589 12.212 -0.3630 0.1951 -0.1808 4054TIP3 H168736 5.724 3.607 12.118 2.4073 1.7321 -0.2533 4054TIP3 H268737 5.660 3.531 12.232 -0.4914 -1.0179 -3.5092 4055TIP3 OH268738 6.535 4.021 12.701 0.2882 -0.0265 0.5540 4055TIP3 H168739 6.609 3.976 12.742 0.2602 -1.8480 -1.2213 4055TIP3 H268740 6.489 3.952 12.653 -1.9205 1.2766 0.6860 4056TIP3 OH268741 9.429 0.283 11.430 -0.1413 0.5573 -0.3544 4056TIP3 H168742 9.445 0.374 11.405 0.4835 1.3279 2.5325 4056TIP3 H268743 9.335 0.280 11.451 -0.2578 0.3879 -0.8719 4057TIP3 OH268744 8.313 8.662 10.214 0.0331 0.1471 0.4468 4057TIP3 H168745 8.389 8.618 10.254 -2.1877 -1.3099 3.4890 4057TIP3 H268746 8.283 8.601 10.146 0.8611 0.1647 0.0538 4058TIP3 OH268747 4.578 10.768 12.206 -0.0307 -0.3585 -0.0969 4058TIP3 H168748 4.618 10.844 12.164 2.7170 -0.0819 2.6559 4058TIP3 H268749 4.492 10.798 12.233 -0.0660 0.8453 -1.4312 4059TIP3 OH268750 6.356 11.518 11.027 -0.4409 -0.3760 0.3134 4059TIP3 H168751 6.446 11.516 10.996 -0.7902 -1.4285 -0.7114 4059TIP3 H268752 6.303 11.505 10.948 -1.4575 -0.5128 0.9998 4060TIP3 OH268753 8.662 4.715 1.731 -0.5738 -0.5601 0.2466 4060TIP3 H168754 8.572 4.684 1.736 -1.3758 1.4329 -0.7195 4060TIP3 H268755 8.713 4.650 1.780 -2.6249 -1.2999 1.5217 4061TIP3 OH268756 1.399 10.442 10.533 -0.2115 -0.3795 -0.4168 4061TIP3 H168757 1.408 10.375 10.466 -0.4108 0.5819 -1.4340 4061TIP3 H268758 1.345 10.510 10.493 -0.6261 0.0644 0.8433 4062TIP3 OH268759 3.192 2.632 0.884 -0.0709 -0.3511 0.1013 4062TIP3 H168760 3.279 2.599 0.906 -0.9236 -1.6329 1.7395 4062TIP3 H268761 3.154 2.563 0.830 -0.2900 -0.0357 -0.1517 4063TIP3 OH268762 5.928 10.666 9.473 -0.8415 0.0317 -0.2647 4063TIP3 H168763 5.847 10.702 9.508 -2.0785 -1.3288 -1.5513 4063TIP3 H268764 5.986 10.741 9.464 -1.2263 0.7528 2.5176 4064TIP3 OH268765 9.495 11.015 12.310 -0.3735 0.6936 -0.2300 4064TIP3 H168766 9.481 11.062 12.228 0.7684 -0.2703 -1.0168 4064TIP3 H268767 9.497 10.923 12.285 0.4498 0.4025 0.8157 4065TIP3 OH268768 7.921 7.366 10.263 0.4825 -0.3660 -0.0446 4065TIP3 H168769 7.957 7.342 10.178 -1.4924 -2.1442 -0.4633 4065TIP3 H268770 7.992 7.349 10.325 1.8044 0.5503 -1.2636 4066TIP3 OH268771 4.675 5.738 9.734 0.2014 0.0652 -0.6354 4066TIP3 H168772 4.631 5.757 9.816 0.2648 0.1358 -0.6173 4066TIP3 H268773 4.625 5.785 9.668 0.8995 1.0687 -0.4731 4067TIP3 OH268774 6.382 10.774 11.177 0.3895 -0.0374 0.4080 4067TIP3 H168775 6.476 10.765 11.159 0.6410 2.0933 0.3313 4067TIP3 H268776 6.378 10.829 11.256 -0.8066 -1.4314 1.3701 4068TIP3 OH268777 6.109 7.197 13.223 0.1075 -0.0784 -0.4565 4068TIP3 H168778 6.171 7.256 13.266 -0.1586 -0.9499 1.2160 4068TIP3 H268779 6.026 7.243 13.227 0.2955 0.3340 -1.1090 4069TIP3 OH268780 7.325 4.782 0.665 -0.4206 -0.0531 0.2154 4069TIP3 H168781 7.404 4.731 0.645 -0.3210 0.3077 -0.3285 4069TIP3 H268782 7.302 4.756 0.754 0.7647 0.4249 0.6767 4070TIP3 OH268783 8.617 2.960 11.328 -0.3012 0.4111 0.1959 4070TIP3 H168784 8.666 3.040 11.350 0.5743 -0.4701 1.5989 4070TIP3 H268785 8.678 2.908 11.276 -0.4092 0.1125 0.3639 4071TIP3 OH268786 5.141 8.520 0.296 0.0840 -0.0016 -0.3665 4071TIP3 H168787 5.183 8.448 0.343 -1.7922 -0.0252 1.4509 4071TIP3 H268788 5.147 8.495 0.204 -0.2925 -2.4012 0.1762 4072TIP3 OH268789 3.114 8.778 10.227 0.2474 0.2506 0.2910 4072TIP3 H168790 3.097 8.779 10.321 -1.1025 1.9457 0.0955 4072TIP3 H268791 3.065 8.854 10.194 -0.4568 -1.1073 -1.9697 4073TIP3 OH268792 4.809 1.986 10.271 -0.6501 0.6449 -0.5514 4073TIP3 H168793 4.720 1.958 10.248 -1.0541 1.0170 0.5010 4073TIP3 H268794 4.851 1.908 10.306 0.0890 -0.0239 -2.7540 4074TIP3 OH268795 0.050 10.081 9.576 0.2356 0.0252 0.6944 4074TIP3 H168796 0.102 10.117 9.648 -0.4247 1.2211 0.5942 4074TIP3 H268797 0.062 10.143 9.504 -0.4401 -0.2680 0.3189 4075TIP3 OH268798 9.156 6.087 0.563 0.2368 0.0139 -0.5409 4075TIP3 H168799 9.143 6.135 0.645 1.9357 -0.1302 -0.1445 4075TIP3 H268800 9.231 6.131 0.521 0.7195 -1.1969 -0.9975 4076TIP3 OH268801 6.165 8.586 2.347 -0.5722 0.5056 -0.1892 4076TIP3 H168802 6.143 8.546 2.431 -2.2455 1.4847 -0.1105 4076TIP3 H268803 6.156 8.515 2.284 0.6093 -0.2163 0.4107 4077TIP3 OH268804 8.380 9.155 9.916 0.0084 -0.5852 0.4940 4077TIP3 H168805 8.459 9.198 9.947 -0.1608 -0.4915 0.8062 4077TIP3 H268806 8.323 9.152 9.993 -0.3707 -0.4657 0.2213 4078TIP3 OH268807 0.481 6.107 12.094 0.0094 -0.5566 0.1657 4078TIP3 H168808 0.467 6.180 12.155 1.2315 0.2581 -0.4822 4078TIP3 H268809 0.447 6.140 12.011 1.4398 -0.3446 -0.3501 4079TIP3 OH268810 6.996 9.038 4.139 0.0739 -0.0922 0.0461 4079TIP3 H168811 7.009 9.009 4.229 0.1367 0.4564 0.2208 4079TIP3 H268812 7.065 9.103 4.124 0.4901 -0.6808 -0.6292 4080TIP3 OH268813 9.018 4.317 9.027 0.0330 0.3632 0.1255 4080TIP3 H168814 9.021 4.408 9.055 -1.8008 0.9034 -1.2516 4080TIP3 H268815 9.094 4.307 8.969 0.6384 0.7922 0.8249 4081TIP3 OH268816 3.748 5.600 10.822 0.3404 -0.3224 0.2919 4081TIP3 H168817 3.691 5.525 10.841 -0.4537 0.0742 -0.4780 4081TIP3 H268818 3.707 5.673 10.869 0.5932 -0.1703 0.2735 4082TIP3 OH268819 2.925 8.433 9.158 -0.2355 0.7091 0.5264 4082TIP3 H168820 2.882 8.453 9.075 -0.3427 1.6932 0.8035 4082TIP3 H268821 2.854 8.402 9.215 -0.1182 -0.2135 0.1791 4083TIP3 OH268822 6.251 4.632 10.754 0.2045 0.0922 0.8059 4083TIP3 H168823 6.275 4.666 10.840 0.2028 1.5022 0.2724 4083TIP3 H268824 6.301 4.685 10.692 0.1135 -0.8210 -0.0831 4084TIP3 OH268825 8.252 5.898 8.437 0.8730 0.4895 0.2675 4084TIP3 H168826 8.184 5.840 8.404 0.1322 0.7654 1.2624 4084TIP3 H268827 8.329 5.879 8.383 -0.5386 1.6335 -2.2756 4085TIP3 OH268828 5.133 1.976 2.727 0.1436 -0.3567 0.4303 4085TIP3 H168829 5.226 1.979 2.748 0.4588 -0.8452 -0.7874 4085TIP3 H268830 5.130 1.939 2.639 -1.2035 -0.2909 0.4308 4086TIP3 OH268831 10.324 7.585 9.220 0.6023 -0.5007 -0.6738 4086TIP3 H168832 10.354 7.567 9.131 0.8597 -1.9837 -0.3129 4086TIP3 H268833 10.384 7.536 9.276 -0.2438 -0.5112 0.2604 4087TIP3 OH268834 1.796 11.517 11.294 -0.7275 0.2087 0.3056 4087TIP3 H168835 1.828 11.523 11.384 -0.4515 1.7416 0.1250 4087TIP3 H268836 1.868 11.475 11.246 0.3463 1.9861 0.2624 4088TIP3 OH268837 1.624 10.554 4.322 -0.9841 0.1462 -0.1799 4088TIP3 H168838 1.666 10.468 4.333 0.3493 0.7166 -0.6083 4088TIP3 H268839 1.688 10.605 4.272 -0.8979 1.9944 1.6850 4089TIP3 OH268840 7.273 0.674 11.891 1.0948 -0.1249 -0.1551 4089TIP3 H168841 7.333 0.700 11.961 0.5539 0.6284 0.0414 4089TIP3 H268842 7.213 0.613 11.933 1.2617 -0.3001 -0.1671 4090TIP3 OH268843 8.113 4.157 9.256 0.2447 -0.0830 0.0607 4090TIP3 H168844 8.053 4.171 9.329 0.8488 0.4682 0.4723 4090TIP3 H268845 8.066 4.187 9.179 -1.2342 -2.6565 -0.1380 4091TIP3 OH268846 10.665 6.812 12.073 0.0950 0.8482 0.0986 4091TIP3 H168847 10.724 6.766 12.014 0.0064 1.9685 -0.8840 4091TIP3 H268848 10.585 6.759 12.073 0.0804 0.8601 -0.8237 4092TIP3 OH268849 7.318 7.560 13.439 -0.2054 -0.0501 -0.5787 4092TIP3 H168850 7.302 7.487 13.378 -0.1547 -1.1407 0.6747 4092TIP3 H268851 7.275 7.532 13.520 0.3424 1.0625 0.1017 4093TIP3 OH268852 9.237 3.372 9.142 -0.1418 -0.1564 -0.2627 4093TIP3 H168853 9.312 3.313 9.149 -0.0558 -0.0340 -0.1547 4093TIP3 H268854 9.244 3.410 9.054 -1.8488 -2.5405 -1.5365 4094TIP3 OH268855 10.131 1.037 13.088 -0.1967 0.3302 0.6058 4094TIP3 H168856 10.037 1.037 13.104 0.0501 -1.2305 2.3241 4094TIP3 H268857 10.150 0.949 13.056 0.8378 0.2141 1.4832 4095TIP3 OH268858 4.509 10.673 10.650 0.6967 0.0026 0.4066 4095TIP3 H168859 4.498 10.585 10.688 2.0163 -0.0926 0.5940 4095TIP3 H268860 4.551 10.657 10.566 -1.2290 0.3031 -0.6884 4096TIP3 OH268861 7.291 4.092 13.050 0.2199 -0.3837 -0.2378 4096TIP3 H168862 7.318 4.127 12.964 -1.6491 3.3273 0.4578 4096TIP3 H268863 7.197 4.077 13.041 0.1282 -0.6010 0.9733 4097TIP3 OH268864 1.453 3.911 10.018 -0.4663 0.3723 0.7336 4097TIP3 H168865 1.362 3.896 9.992 0.0010 0.2029 -0.9172 4097TIP3 H268866 1.480 3.829 10.058 -0.7415 0.0582 0.2907 4098TIP3 OH268867 10.505 3.629 11.514 -0.4907 0.5831 0.5364 4098TIP3 H168868 10.438 3.561 11.523 -1.9291 1.7027 -1.0054 4098TIP3 H268869 10.582 3.583 11.481 -0.9777 -0.5168 0.9024 4099TIP3 OH268870 5.743 6.872 10.754 0.0468 0.3076 0.4647 4099TIP3 H168871 5.708 6.937 10.815 -2.4440 -0.3872 -0.0811 4099TIP3 H268872 5.673 6.859 10.690 1.6230 -0.7666 -1.1572 4100TIP3 OH268873 10.628 5.331 10.805 0.0633 0.6309 0.3706 4100TIP3 H168874 10.619 5.246 10.848 -1.9972 0.0157 -1.1131 4100TIP3 H268875 10.712 5.326 10.759 -0.5061 -1.0648 -0.5676 4101TIP3 OH268876 5.432 4.785 12.727 -0.2730 0.5891 0.6209 4101TIP3 H168877 5.359 4.736 12.763 -0.7221 0.7260 -0.0843 4101TIP3 H268878 5.433 4.867 12.777 -1.4426 1.1535 -0.2359 4102TIP3 OH268879 9.600 5.993 11.916 0.2175 0.0699 -0.0744 4102TIP3 H168880 9.637 5.932 11.979 0.5947 -0.4775 -0.8100 4102TIP3 H268881 9.506 5.994 11.935 0.3484 0.0372 0.5905 4103TIP3 OH268882 1.299 1.792 10.863 -0.8818 0.3178 0.0986 4103TIP3 H168883 1.267 1.787 10.773 -1.1891 -1.0254 0.2625 4103TIP3 H268884 1.392 1.815 10.854 -0.7793 -0.3124 -0.5875 4104TIP3 OH268885 9.152 4.647 8.308 -0.0223 -0.5457 0.7202 4104TIP3 H168886 9.225 4.622 8.365 0.9484 -0.3424 -0.4080 4104TIP3 H268887 9.121 4.730 8.344 0.0931 -0.7827 1.3851 4105TIP3 OH268888 6.175 1.082 9.576 0.2661 0.7486 -0.5124 4105TIP3 H168889 6.101 1.132 9.542 -1.5477 -2.5293 -1.8933 4105TIP3 H268890 6.244 1.095 9.510 -1.4223 -1.2537 -2.9030 4106TIP3 OH268891 10.448 6.504 11.791 -0.3536 0.4137 -0.1994 4106TIP3 H168892 10.382 6.482 11.726 1.3732 0.2731 -2.0224 4106TIP3 H268893 10.503 6.570 11.748 0.5467 0.6997 1.3178 4107TIP3 OH268894 11.227 8.040 8.827 -0.0625 0.0915 0.2567 4107TIP3 H168895 11.281 8.085 8.892 -0.8786 1.5717 -0.0503 4107TIP3 H268896 11.145 8.088 8.827 -0.7787 -1.0712 -0.5143 4108TIP3 OH268897 7.557 0.803 9.454 -0.6931 0.4213 -0.0395 4108TIP3 H168898 7.515 0.807 9.368 -0.9249 1.5242 0.1086 4108TIP3 H268899 7.545 0.712 9.483 -1.2995 0.2443 -0.8252 4109TIP3 OH268900 7.424 9.298 12.029 0.2882 -0.7978 1.0469 4109TIP3 H168901 7.341 9.253 12.012 0.8016 -0.6466 -2.9581 4109TIP3 H268902 7.401 9.391 12.035 0.0460 -0.8670 1.1831 4110TIP3 OH268903 7.679 11.037 10.633 0.9247 -0.1624 -0.2150 4110TIP3 H168904 7.695 11.079 10.718 -0.7463 -0.1060 0.1188 4110TIP3 H268905 7.758 11.053 10.582 1.9328 -0.1425 1.3172 4111TIP3 OH268906 4.720 4.526 9.530 0.1064 0.0584 -0.0353 4111TIP3 H168907 4.742 4.458 9.466 -3.1245 -1.5513 0.3374 4111TIP3 H268908 4.760 4.495 9.612 1.0761 0.1676 -0.4497 4112TIP3 OH268909 8.686 1.890 10.825 -0.1887 0.6130 -0.1622 4112TIP3 H168910 8.672 1.956 10.757 -0.1789 -0.6468 -1.4347 4112TIP3 H268911 8.781 1.878 10.827 -0.2474 0.0482 -0.5345 4113TIP3 OH268912 10.290 8.088 11.066 0.2581 0.0206 0.5414 4113TIP3 H168913 10.306 8.015 11.006 -0.9501 0.2681 -0.1013 4113TIP3 H268914 10.220 8.057 11.123 0.4009 0.3274 0.8852 4114TIP3 OH268915 0.018 7.583 11.611 0.5394 0.2611 0.0166 4114TIP3 H168916 0.043 7.564 11.701 -1.6223 1.0238 0.8273 4114TIP3 H268917 0.031 7.678 11.602 -1.5189 0.6024 0.3224 4115TIP3 OH268918 7.980 0.515 3.304 0.2493 0.3392 -0.2039 4115TIP3 H168919 7.947 0.479 3.222 -0.0956 -0.0263 0.0876 4115TIP3 H268920 7.996 0.438 3.359 -3.4910 0.6517 1.5912 4116TIP3 OH268921 1.096 1.630 1.460 -0.1837 0.1617 0.2005 4116TIP3 H168922 1.047 1.633 1.542 0.3112 0.6786 0.4891 4116TIP3 H268923 1.034 1.659 1.393 0.1587 2.4304 0.7918 4117TIP3 OH268924 1.037 5.665 9.680 0.4043 0.1401 0.0844 4117TIP3 H168925 1.018 5.575 9.653 0.4359 0.2256 -0.2319 4117TIP3 H268926 1.132 5.668 9.684 0.3821 -0.5511 2.5755 4118TIP3 OH268927 10.362 6.213 9.397 -0.2085 -0.1199 -0.3072 4118TIP3 H168928 10.418 6.140 9.424 -2.0139 -1.3457 0.3036 4118TIP3 H268929 10.276 6.173 9.383 -1.4930 2.0411 0.9426 4119TIP3 OH268930 8.155 1.995 10.289 -0.1433 0.5476 -0.5300 4119TIP3 H168931 8.175 1.908 10.323 -1.3873 0.8056 0.9720 4119TIP3 H268932 8.232 2.048 10.313 0.0301 0.1691 -0.2360 4120TIP3 OH268933 0.068 2.236 0.306 0.6734 -0.3457 0.0212 4120TIP3 H168934 0.128 2.303 0.339 0.8863 0.4471 -1.8582 4120TIP3 H268935 0.048 2.182 0.383 3.1420 -0.1628 0.8779 4121TIP3 OH268936 1.099 11.343 10.817 0.8141 -0.6785 0.2805 4121TIP3 H168937 1.053 11.260 10.804 1.5615 -0.8512 -1.6311 4121TIP3 H268938 1.189 11.326 10.789 0.9126 0.8509 -0.4711 4122TIP3 OH268939 5.402 2.400 9.107 0.1339 -0.3473 -0.4285 4122TIP3 H168940 5.373 2.481 9.066 -1.6554 -0.6269 0.1783 4122TIP3 H268941 5.439 2.427 9.191 1.5245 0.0058 -1.1375 4123TIP3 OH268942 0.051 0.855 11.388 0.2789 -0.3201 0.1642 4123TIP3 H168943 0.109 0.803 11.332 0.0404 -0.8465 0.3972 4123TIP3 H268944 0.003 0.911 11.327 0.1443 -0.7668 -0.1486 4124TIP3 OH268945 7.980 7.099 10.663 0.0152 0.1395 -0.3210 4124TIP3 H168946 7.886 7.098 10.679 -0.1787 2.1471 -1.0516 4124TIP3 H268947 8.015 7.160 10.727 0.7166 0.0525 -0.6069 4125TIP3 OH268948 6.236 5.443 10.954 -0.0125 0.1009 -0.1117 4125TIP3 H168949 6.152 5.464 10.912 0.1925 0.6453 -0.2602 4125TIP3 H268950 6.219 5.364 11.004 -0.7542 0.4987 0.2737 4126TIP3 OH268951 10.040 7.961 12.794 -0.4027 -0.1224 0.5957 4126TIP3 H168952 10.089 8.026 12.743 -0.7840 -0.6992 -0.5448 4126TIP3 H268953 10.108 7.907 12.834 -0.0931 0.2784 0.6282 4127TIP3 OH268954 9.224 10.202 11.647 0.8466 0.2506 0.6050 4127TIP3 H168955 9.291 10.134 11.643 1.3858 0.8557 -1.6081 4127TIP3 H268956 9.157 10.166 11.706 1.5137 -1.8308 0.1615 4128TIP3 OH268957 4.899 3.883 12.468 -0.0654 -0.3541 0.3583 4128TIP3 H168958 4.830 3.943 12.494 -0.9762 -1.5144 0.7272 4128TIP3 H268959 4.971 3.901 12.529 0.3137 1.4504 -0.5779 4129TIP3 OH268960 7.463 11.259 13.236 0.4888 -0.1687 0.0457 4129TIP3 H168961 7.391 11.216 13.281 -0.6626 1.2191 -0.3919 4129TIP3 H268962 7.422 11.333 13.190 1.9746 -0.1441 -1.3350 4130TIP3 OH268963 10.159 4.015 11.704 0.1475 -0.7833 -0.3598 4130TIP3 H168964 10.068 4.029 11.732 1.1348 0.5208 2.6383 4130TIP3 H268965 10.163 4.051 11.616 -1.8104 1.0319 0.2022 4131TIP3 OH268966 2.057 7.748 9.329 -0.0654 -0.4675 -0.1694 4131TIP3 H168967 2.067 7.661 9.367 -0.6064 -1.2678 -1.7522 4131TIP3 H268968 2.110 7.745 9.249 -1.4760 0.0301 -1.1684 4132TIP3 OH268969 10.190 7.151 12.477 0.4956 0.4718 -0.6528 4132TIP3 H168970 10.246 7.228 12.482 -0.7780 1.3655 0.8609 4132TIP3 H268971 10.149 7.157 12.390 -0.5767 2.2795 -0.0877 4133TIP3 OH268972 4.780 5.346 11.937 0.1145 0.0547 0.1137 4133TIP3 H168973 4.837 5.390 11.873 -0.2811 1.4971 0.7153 4133TIP3 H268974 4.751 5.266 11.892 1.7693 -0.2048 -0.5906 4134TIP3 OH268975 9.117 8.680 9.324 -0.3987 0.4111 0.2396 4134TIP3 H168976 9.122 8.633 9.241 1.3343 -1.1114 1.1322 4134TIP3 H268977 9.191 8.741 9.323 1.0938 -1.2531 1.5244 4135TIP3 OH268978 7.740 3.309 9.255 0.2211 0.2487 -0.5896 4135TIP3 H168979 7.710 3.220 9.274 2.9264 -0.3989 1.1688 4135TIP3 H268980 7.761 3.307 9.161 -0.7195 -0.6455 -0.8003 4136TIP3 OH268981 8.243 0.831 11.773 -0.1175 0.2764 0.7674 4136TIP3 H168982 8.170 0.876 11.731 -0.2542 -1.1557 -0.6102 4136TIP3 H268983 8.233 0.739 11.748 1.9441 -0.0223 0.8197 4137TIP3 OH268984 5.200 2.438 0.077 0.7072 -0.2139 0.0873 4137TIP3 H168985 5.133 2.403 0.136 0.8630 0.9291 0.9771 4137TIP3 H268986 5.151 2.472 0.003 0.3850 -0.2446 0.2835 4138TIP3 OH268987 0.814 5.280 10.150 0.8182 0.3063 0.2722 4138TIP3 H168988 0.726 5.277 10.111 0.6333 0.6448 0.6554 4138TIP3 H268989 0.808 5.223 10.226 0.6829 1.0051 0.7884 4139TIP3 OH268990 9.963 3.561 9.439 0.0272 0.0908 0.2257 4139TIP3 H168991 9.937 3.470 9.425 0.2431 0.0794 -0.0926 4139TIP3 H268992 10.009 3.561 9.523 1.0910 -0.3098 -0.3371 4140TIP3 OH268993 10.464 2.839 12.758 0.1633 -0.0036 0.2082 4140TIP3 H168994 10.397 2.841 12.826 0.6239 0.5410 0.6552 4140TIP3 H268995 10.417 2.815 12.678 -0.3331 -0.9759 0.7737 4141TIP3 OH268996 5.237 1.097 10.348 0.9566 -0.0276 -0.3271 4141TIP3 H168997 5.166 1.159 10.332 -0.7185 -1.8267 -0.3117 4141TIP3 H268998 5.259 1.063 10.262 1.3644 0.0812 -0.2646 4142TIP3 OH268999 9.404 7.486 13.451 -0.3464 -0.1397 -0.1521 4142TIP3 H169000 9.375 7.525 13.369 2.7489 3.2889 0.0890 4142TIP3 H269001 9.341 7.516 13.516 -0.9703 -0.0108 -0.8112 4143TIP3 OH269002 3.115 2.324 11.205 -0.2405 0.0174 0.0806 4143TIP3 H169003 3.063 2.280 11.137 -0.4966 -0.8315 0.8018 4143TIP3 H269004 3.205 2.296 11.189 -0.3222 -0.3077 0.1814 4144TIP3 OH269005 7.878 0.407 10.815 0.1954 -0.7603 0.0921 4144TIP3 H169006 7.795 0.367 10.789 -0.3853 0.2816 0.2355 4144TIP3 H269007 7.911 0.448 10.735 0.5725 -1.1603 0.0398 4145TIP3 OH269008 7.083 5.657 9.662 0.2849 -0.4062 -0.4722 4145TIP3 H169009 7.108 5.631 9.574 -1.0780 -2.3356 -0.3534 4145TIP3 H269010 7.100 5.580 9.716 1.2404 0.7859 1.0298 4146TIP3 OH269011 8.807 9.845 11.932 -0.5932 0.0588 0.2258 4146TIP3 H169012 8.813 9.803 11.846 -1.6153 -0.3100 0.3229 4146TIP3 H269013 8.713 9.857 11.946 -0.5513 -1.3409 1.9933 4147TIP3 OH269014 8.835 7.679 8.933 0.3241 0.1581 0.2451 4147TIP3 H169015 8.873 7.666 8.846 0.0257 0.7942 0.0070 4147TIP3 H269016 8.910 7.695 8.990 0.6904 -2.1595 0.5069 4148TIP3 OH269017 8.840 10.038 0.672 -0.4675 -0.4648 0.5646 4148TIP3 H169018 8.881 9.965 0.718 -2.8137 -2.1153 0.2071 4148TIP3 H269019 8.912 10.079 0.623 0.9086 -2.5519 0.7344 4149TIP3 OH269020 9.338 4.415 0.147 -0.0361 -0.1005 0.2847 4149TIP3 H169021 9.387 4.333 0.144 1.5371 0.7289 1.5729 4149TIP3 H269022 9.349 4.446 0.237 -0.7138 1.4534 -0.1301 4150TIP3 OH269023 5.495 5.937 10.990 0.1390 -0.3162 0.1183 4150TIP3 H169024 5.458 5.849 10.996 0.6573 -0.6543 -1.2783 4150TIP3 H269025 5.489 5.960 10.897 1.6333 0.3928 0.1585 4151TIP3 OH269026 0.019 7.002 3.755 0.2010 -0.7589 0.1227 4151TIP3 H169027 -0.060 7.045 3.721 0.0983 -0.4064 0.7914 4151TIP3 H269028 0.075 6.991 3.678 0.1030 0.3143 -0.1218 4152TIP3 OH269029 6.593 1.547 9.778 0.1965 0.1729 0.3189 4152TIP3 H169030 6.578 1.463 9.821 -0.0466 -0.8074 -1.5722 4152TIP3 H269031 6.683 1.543 9.748 -0.5268 -0.5264 -1.9672 4153TIP3 OH269032 2.017 7.251 8.846 -0.4036 -0.5462 -0.5576 4153TIP3 H169033 1.988 7.326 8.793 0.3031 -0.9628 -1.5656 4153TIP3 H269034 1.989 7.174 8.795 -0.3922 -0.9626 0.0569 4154TIP3 OH269035 11.282 9.671 9.449 0.1228 -0.2016 0.0076 4154TIP3 H169036 11.306 9.590 9.404 0.7855 -1.0098 1.7163 4154TIP3 H269037 11.274 9.646 9.541 1.9997 1.9683 0.8665 4155TIP3 OH269038 1.351 8.034 1.948 -0.0784 0.2212 0.3715 4155TIP3 H169039 1.267 7.989 1.946 -0.4712 0.9591 -0.2909 4155TIP3 H269040 1.342 8.106 1.885 1.5306 -0.5149 -0.7715 4156TIP3 OH269041 7.575 6.783 11.235 -0.3006 -0.2398 -0.5021 4156TIP3 H169042 7.552 6.691 11.249 -0.0403 -0.2979 -0.4559 4156TIP3 H269043 7.591 6.817 11.323 -0.0239 -0.2498 -0.5467 4157TIP3 OH269044 6.350 10.295 13.080 -0.0265 0.3656 -0.6370 4157TIP3 H169045 6.327 10.236 13.152 3.5023 2.4999 2.6394 4157TIP3 H269046 6.409 10.244 13.024 -1.1825 -0.6997 -0.9241 4158TIP3 OH269047 1.234 8.024 11.304 0.5234 0.2866 -0.6595 4158TIP3 H169048 1.165 8.060 11.248 -0.4445 0.4238 0.5851 4158TIP3 H269049 1.314 8.068 11.273 -0.1466 1.1529 -1.2345 4159TIP3 OH269050 6.783 7.761 9.193 -0.2586 0.1351 -0.3175 4159TIP3 H169051 6.830 7.798 9.119 -0.5260 -1.4485 -1.3203 4159TIP3 H269052 6.835 7.785 9.270 0.3647 1.2419 -1.0764 4160TIP3 OH269053 11.111 2.017 10.337 -0.5466 -1.1451 0.6743 4160TIP3 H169054 11.046 1.996 10.405 -1.0361 -1.2284 0.1942 4160TIP3 H269055 11.082 1.967 10.261 -1.2906 0.6127 -0.2686 4161TIP3 OH269056 8.345 8.682 1.258 0.5195 -0.4939 -0.4718 4161TIP3 H169057 8.436 8.675 1.288 -0.4664 0.3446 3.1615 4161TIP3 H269058 8.336 8.773 1.230 0.1897 0.2086 1.7538 4162TIP3 OH269059 3.944 0.527 10.093 0.0621 -0.0595 -0.2440 4162TIP3 H169060 3.990 0.565 10.168 1.4768 -1.2078 -0.4914 4162TIP3 H269061 3.999 0.547 10.018 -0.9188 0.3454 -0.8755 4163TIP3 OH269062 7.001 3.627 0.026 0.3329 0.1490 0.0304 4163TIP3 H169063 6.961 3.582 0.100 -0.6904 1.0491 0.0398 4163TIP3 H269064 6.943 3.607 -0.048 2.2036 -2.1150 -0.9533 4164TIP3 OH269065 10.972 4.865 8.472 0.1173 -0.0483 -0.1196 4164TIP3 H169066 11.041 4.833 8.530 -0.8042 -1.9370 0.0320 4164TIP3 H269067 11.005 4.847 8.384 -0.1898 -1.0587 -0.0457 4165TIP3 OH269068 9.706 5.502 9.391 -0.2923 0.2725 0.5657 4165TIP3 H169069 9.750 5.586 9.401 -0.8431 0.3913 2.4446 4165TIP3 H269070 9.674 5.482 9.479 0.3205 -2.1888 0.2948 4166TIP3 OH269071 0.899 8.615 9.214 -0.4744 -0.7079 0.0859 4166TIP3 H169072 0.952 8.577 9.284 -0.2418 -1.8592 -0.6778 4166TIP3 H269073 0.890 8.544 9.150 0.9002 0.8170 -1.9433 4167TIP3 OH269074 10.685 2.655 10.546 -0.2178 0.2661 -0.3394 4167TIP3 H169075 10.738 2.653 10.466 -0.9467 -2.4493 -0.8618 4167TIP3 H269076 10.600 2.621 10.519 -0.4381 -0.8798 1.6293 4168TIP3 OH269077 6.381 10.826 8.209 0.1270 0.4150 -0.5862 4168TIP3 H169078 6.455 10.769 8.188 -0.6534 -1.0934 0.5218 4168TIP3 H269079 6.420 10.903 8.249 1.1107 -0.2892 -0.1518 4169TIP3 OH269080 0.428 6.254 13.342 -0.1783 -0.0380 -0.0189 4169TIP3 H169081 0.400 6.170 13.307 0.6557 -0.5747 0.5514 4169TIP3 H269082 0.350 6.310 13.338 -0.0270 0.0890 -3.0663 4170TIP3 OH269083 7.076 1.724 9.413 -0.0691 0.6115 -0.4483 4170TIP3 H169084 7.052 1.705 9.322 1.9935 -2.1470 -0.5667 4170TIP3 H269085 7.135 1.799 9.408 -0.8987 1.2368 -1.2031 4171TIP3 OH269086 3.340 11.513 11.184 -0.4044 0.4021 0.0228 4171TIP3 H169087 3.394 11.491 11.260 -0.2328 -0.2317 -0.2699 4171TIP3 H269088 3.251 11.488 11.209 -0.5511 1.3277 0.4586 4172TIP3 OH269089 7.376 5.043 12.727 0.5003 0.0994 -0.1821 4172TIP3 H169090 7.376 5.138 12.742 0.8236 0.4986 -2.4098 4172TIP3 H269091 7.286 5.022 12.702 -0.1171 -0.6132 2.3670 4173TIP3 OH269092 0.694 4.497 8.909 0.3057 0.1106 0.1888 4173TIP3 H169093 0.739 4.549 8.842 0.2744 0.0783 0.1427 4173TIP3 H269094 0.752 4.500 8.985 -0.5225 1.6838 0.7890 4174TIP3 OH269095 0.618 0.806 12.526 -0.2679 0.0580 0.7551 4174TIP3 H169096 0.639 0.719 12.558 -0.2323 0.7835 2.8339 4174TIP3 H269097 0.578 0.791 12.440 -1.2025 -2.0680 1.5024 4175TIP3 OH269098 9.451 4.211 11.075 0.1815 -0.8794 0.3529 4175TIP3 H169099 9.525 4.173 11.123 0.8504 -1.2796 -0.9656 4175TIP3 H269100 9.457 4.174 10.987 -1.0976 -0.2581 -0.0199 4176TIP3 OH269101 2.570 4.605 13.382 -0.1659 0.1962 0.2535 4176TIP3 H169102 2.500 4.650 13.429 -1.1231 -0.0546 -0.8737 4176TIP3 H269103 2.529 4.525 13.349 0.2857 0.6163 -1.4338 4177TIP3 OH269104 9.284 3.671 11.784 0.0090 0.6653 0.0313 4177TIP3 H169105 9.331 3.736 11.836 1.0273 -1.5884 2.0799 4177TIP3 H269106 9.350 3.604 11.764 -1.7447 -1.4286 0.9599 4178TIP3 OH269107 2.933 2.639 0.995 -0.1404 0.3241 -0.1344 4178TIP3 H169108 3.027 2.657 0.982 0.2412 -1.0962 0.5049 4178TIP3 H269109 2.928 2.544 1.003 -1.4455 0.4838 1.3250 4179TIP3 OH269110 9.624 4.284 8.882 0.5474 0.1169 0.2598 4179TIP3 H169111 9.710 4.283 8.925 0.6291 0.7056 0.1231 4179TIP3 H269112 9.629 4.214 8.817 2.1075 2.1477 -1.9782 4180TIP3 OH269113 4.611 2.799 0.052 0.2535 0.5502 0.7198 4180TIP3 H169114 4.668 2.753 -0.010 -0.7120 -2.2206 1.7146 4180TIP3 H269115 4.524 2.797 0.012 -0.1943 -0.4085 1.6749 4181TIP3 OH269116 0.667 8.691 4.205 -0.5443 0.6567 -0.3932 4181TIP3 H169117 0.717 8.710 4.284 -1.3211 0.8111 0.0688 4181TIP3 H269118 0.659 8.777 4.162 -0.9245 0.7404 -0.1595 4182TIP3 OH269119 3.020 7.575 10.386 0.0652 -0.8192 -0.4148 4182TIP3 H169120 3.016 7.651 10.444 1.4521 1.4580 -3.0947 4182TIP3 H269121 2.939 7.578 10.336 -0.1102 -1.4780 -0.1945 4183TIP3 OH269122 7.008 10.464 9.198 0.6027 -0.3600 -0.3176 4183TIP3 H169123 6.987 10.402 9.128 0.5013 -0.3349 -0.3098 4183TIP3 H269124 6.928 10.517 9.208 -0.5067 -2.2584 1.8299 4184TIP3 OH269125 3.674 7.316 2.178 0.5076 -0.6798 0.8579 4184TIP3 H169126 3.584 7.285 2.171 0.2004 0.3812 -0.1314 4184TIP3 H269127 3.697 7.303 2.270 0.2544 -3.3947 0.6198 4185TIP3 OH269128 11.154 11.153 3.246 0.1045 0.7467 -0.2592 4185TIP3 H169129 11.219 11.173 3.179 0.5040 0.2823 -0.0206 4185TIP3 H269130 11.166 11.220 3.313 1.0625 0.0604 0.2802 4186TIP3 OH269131 7.934 11.173 9.304 0.0440 -0.0998 -0.0074 4186TIP3 H169132 7.906 11.179 9.395 -1.9148 0.3661 -0.5910 4186TIP3 H269133 8.030 11.166 9.308 -0.0002 0.0338 2.0582 4187TIP3 OH269134 0.361 6.202 12.852 0.2748 -0.0837 -0.6460 4187TIP3 H169135 0.270 6.197 12.825 0.0701 0.8589 -0.1823 4187TIP3 H269136 0.374 6.294 12.875 1.0923 -0.3838 0.1457 4188TIP3 OH269137 5.178 2.965 3.221 0.4943 0.0749 -0.1860 4188TIP3 H169138 5.168 2.983 3.315 -0.5397 -0.9472 -0.0671 4188TIP3 H269139 5.128 3.034 3.178 1.2923 0.7741 -0.0165 4189TIP3 OH269140 3.740 7.049 10.585 0.1274 0.1396 0.4200 4189TIP3 H169141 3.706 6.967 10.549 0.0744 -0.1803 1.1730 4189TIP3 H269142 3.835 7.037 10.586 0.3040 0.9345 -1.4468 4190TIP3 OH269143 8.417 8.176 9.020 0.1487 -0.0019 -0.5495 4190TIP3 H169144 8.457 8.238 8.959 -0.5711 2.5187 1.3780 4190TIP3 H269145 8.337 8.147 8.977 0.5579 0.2918 -1.5303 4191TIP3 OH269146 11.132 7.587 12.850 0.3511 0.0837 0.2274 4191TIP3 H169147 11.171 7.630 12.926 0.2891 1.3868 -0.4446 4191TIP3 H269148 11.080 7.656 12.807 -0.2786 -0.8369 -0.5384 4192TIP3 OH269149 5.786 4.342 11.135 0.1881 0.1536 -0.1123 4192TIP3 H169150 5.692 4.340 11.117 0.2108 -1.1787 -0.2408 4192TIP3 H269151 5.827 4.323 11.051 0.4781 -1.1611 0.2946 4193TIP3 OH269152 8.431 8.200 2.971 -0.0727 0.4252 -0.2868 4193TIP3 H169153 8.487 8.237 2.903 -1.1653 2.0816 -0.3548 4193TIP3 H269154 8.350 8.177 2.926 0.9051 -3.2744 -0.4716 4194TIP3 OH269155 6.304 5.946 0.783 0.2945 0.1826 0.3070 4194TIP3 H169156 6.250 5.883 0.829 -0.9515 0.7830 -0.2890 4194TIP3 H269157 6.393 5.929 0.814 0.0761 -2.1799 -0.2361 4195TIP3 OH269158 9.707 5.204 13.116 0.0668 0.4935 0.4997 4195TIP3 H169159 9.619 5.191 13.151 0.9381 -0.9045 2.3144 4195TIP3 H269160 9.734 5.117 13.086 -0.2293 1.4227 -2.8905 4196TIP3 OH269161 2.087 9.090 8.871 -0.3868 0.9003 -0.3110 4196TIP3 H169162 2.030 9.163 8.894 -0.9134 1.1121 -2.1772 4196TIP3 H269163 2.122 9.112 8.785 0.4229 -0.4844 -0.3786 4197TIP3 OH269164 0.473 3.002 8.725 0.8436 0.1605 -0.2071 4197TIP3 H169165 0.405 3.055 8.683 -0.4674 -1.2896 -0.0148 4197TIP3 H269166 0.436 2.914 8.727 1.4448 -0.1305 2.6132 4198TIP3 OH269167 10.373 1.431 12.296 0.0289 0.8015 -0.3396 4198TIP3 H169168 10.420 1.453 12.216 -0.8913 0.2044 -1.0708 4198TIP3 H269169 10.281 1.437 12.272 -0.2642 0.9091 0.7631 4199TIP3 OH269170 7.972 0.294 2.164 0.0025 0.0635 0.1782 4199TIP3 H169171 7.986 0.200 2.154 0.2415 -0.4160 3.6908 4199TIP3 H269172 7.892 0.312 2.114 -0.0619 -2.0113 -0.5538 4200TIP3 OH269173 1.481 10.711 10.718 -0.0090 -0.2210 0.0741 4200TIP3 H169174 1.559 10.674 10.676 0.0257 -0.1331 0.0626 4200TIP3 H269175 1.478 10.667 10.803 0.4984 0.3530 0.3960 4201TIP3 OH269176 7.628 2.285 12.242 -0.3704 -0.0857 0.9098 4201TIP3 H169177 7.606 2.232 12.318 -4.1724 -0.0226 0.0555 4201TIP3 H269178 7.620 2.375 12.272 -2.6445 -0.0519 0.3676 4202TIP3 OH269179 11.054 6.078 0.879 -0.7413 -0.0593 -0.2755 4202TIP3 H169180 11.075 6.104 0.969 0.9458 -1.1963 -0.2907 4202TIP3 H269181 11.125 6.112 0.826 -0.6703 -1.0875 -0.8760 4203TIP3 OH269182 2.339 5.161 9.881 -0.0076 -0.9162 -0.4109 4203TIP3 H169183 2.405 5.155 9.812 -0.0901 -1.3012 -0.4564 4203TIP3 H269184 2.384 5.131 9.960 -0.1560 -1.2691 -0.4604 4204TIP3 OH269185 5.822 3.961 0.212 0.1355 0.3755 0.1637 4204TIP3 H169186 5.862 3.878 0.187 0.4009 -0.0687 1.8759 4204TIP3 H269187 5.773 3.940 0.292 -0.0039 1.8082 0.4717 4205TIP3 OH269188 0.111 7.014 12.011 0.2298 0.4887 0.0267 4205TIP3 H169189 0.086 6.925 12.037 -1.2393 1.0916 0.8178 4205TIP3 H269190 0.133 7.057 12.094 -0.9109 1.3747 -0.0955 4206TIP3 OH269191 10.560 2.622 13.593 -0.2059 -0.2046 0.1512 4206TIP3 H169192 10.474 2.611 13.633 -1.1677 3.4796 -0.4689 4206TIP3 H269193 10.602 2.691 13.645 2.1254 -1.4063 -0.0077 4207TIP3 OH269194 1.250 3.378 3.252 -0.3891 -0.1033 0.5304 4207TIP3 H169195 1.320 3.366 3.187 0.2496 3.4568 0.3493 4207TIP3 H269196 1.169 3.370 3.202 -0.0109 -0.7606 0.0102 4208TIP3 OH269197 0.881 6.173 10.724 -0.1906 0.0244 -0.2659 4208TIP3 H169198 0.905 6.224 10.646 1.6734 -0.1183 0.1565 4208TIP3 H269199 0.850 6.090 10.690 -1.7837 0.8333 -0.9101 4209TIP3 OH269200 6.901 0.970 10.069 0.4534 0.0804 -0.3357 4209TIP3 H169201 6.942 1.040 10.019 1.5516 -1.5641 -1.8626 4209TIP3 H269202 6.838 0.930 10.009 -1.1101 0.5258 0.9344 4210TIP3 OH269203 5.267 1.625 9.346 -0.2626 -0.0885 0.5368 4210TIP3 H169204 5.183 1.582 9.363 -0.2234 0.0904 1.2049 4210TIP3 H269205 5.243 1.704 9.296 -0.3289 -0.8674 -0.7113 4211TIP3 OH269206 8.286 4.692 4.493 0.2843 -0.2578 -0.3989 4211TIP3 H169207 8.365 4.654 4.454 1.0267 -0.3190 1.0928 4211TIP3 H269208 8.249 4.621 4.545 0.3420 0.3300 0.4652 4212TIP3 OH269209 0.929 3.600 9.556 -0.3829 -0.2630 0.8749 4212TIP3 H169210 1.016 3.565 9.576 1.0125 2.4477 -0.0569 4212TIP3 H269211 0.916 3.669 9.620 -0.9367 0.7071 -0.2479 4213TIP3 OH269212 2.566 0.167 10.381 -0.2420 0.4502 -0.0153 4213TIP3 H169213 2.524 0.092 10.339 0.8467 -0.9747 1.2855 4213TIP3 H269214 2.558 0.149 10.475 1.0463 1.3599 0.2984 4214TIP3 OH269215 2.959 8.818 10.786 0.2126 -0.4201 0.8290 4214TIP3 H169216 2.871 8.780 10.793 1.2424 -2.8797 1.7726 4214TIP3 H269217 2.946 8.912 10.800 -2.2769 -0.6651 0.6302 4215TIP3 OH269218 5.664 9.038 10.039 0.3659 -0.1336 0.2246 4215TIP3 H169219 5.689 9.093 10.113 -0.0100 1.1539 -0.5720 4215TIP3 H269220 5.695 9.086 9.962 1.3528 -1.7581 -0.4483 4216TIP3 OH269221 6.510 3.285 10.908 -0.3779 0.5968 0.1698 4216TIP3 H169222 6.498 3.279 11.003 -3.0044 -0.8137 -0.1295 4216TIP3 H269223 6.584 3.227 10.890 -0.4229 0.1541 1.2881 4217TIP3 OH269224 11.358 1.415 13.427 -0.1758 -0.3114 -0.3591 4217TIP3 H169225 11.413 1.337 13.435 -2.4124 -1.8509 1.1984 4217TIP3 H269226 11.339 1.441 13.517 0.3640 1.9859 -0.8453 4218TIP3 OH269227 7.307 3.359 0.366 0.8371 0.0047 -0.4745 4218TIP3 H169228 7.378 3.415 0.398 0.9194 -0.0391 -0.5785 4218TIP3 H269229 7.244 3.420 0.327 0.9394 0.0217 -0.6113 4219TIP3 OH269230 9.540 9.874 1.133 0.3916 0.0806 -0.0977 4219TIP3 H169231 9.538 9.789 1.088 -0.8333 0.2305 -0.3706 4219TIP3 H269232 9.448 9.900 1.137 0.4916 0.2571 2.1669 4220TIP3 OH269233 3.663 1.500 12.297 -0.0439 0.3658 0.2744 4220TIP3 H169234 3.606 1.564 12.255 -0.0056 0.0397 -0.2787 4220TIP3 H269235 3.664 1.527 12.389 -0.6583 0.6905 0.1956 4221TIP3 OH269236 7.637 6.745 10.874 0.2042 0.3739 0.3810 4221TIP3 H169237 7.658 6.822 10.927 -0.4223 1.0512 -0.3470 4221TIP3 H269238 7.701 6.747 10.803 1.0066 -0.5034 1.0551 4222TIP3 OH269239 9.554 0.113 12.744 0.2660 0.4696 0.1047 4222TIP3 H169240 9.583 0.024 12.727 -0.8137 -0.3437 2.2007 4222TIP3 H269241 9.471 0.121 12.696 0.8724 0.7399 -0.9344 4223TIP3 OH269242 5.586 4.524 13.310 -0.2625 -0.2195 -0.9500 4223TIP3 H169243 5.612 4.465 13.240 -0.8577 -1.4913 -0.1261 4223TIP3 H269244 5.503 4.561 13.281 -0.1921 -0.2495 -1.1922 4224TIP3 OH269245 3.979 9.453 13.149 0.1605 0.8389 -0.0163 4224TIP3 H169246 3.972 9.374 13.096 0.5574 1.2348 -0.6716 4224TIP3 H269247 3.901 9.503 13.128 0.8853 1.5341 -1.1424 4225TIP3 OH269248 10.797 10.158 13.195 0.6489 0.2031 0.1340 4225TIP3 H169249 10.866 10.097 13.169 0.2696 -0.3809 0.4607 4225TIP3 H269250 10.801 10.160 13.291 -1.2802 -1.6848 0.3344 4226TIP3 OH269251 4.129 3.432 12.344 -0.6523 0.3761 -0.5927 4226TIP3 H169252 4.151 3.520 12.313 -0.4885 0.4599 -0.2467 4226TIP3 H269253 4.036 3.421 12.322 -1.0578 1.1852 0.6049 4227TIP3 OH269254 9.641 4.477 8.639 0.5708 -0.2289 0.3325 4227TIP3 H169255 9.673 4.469 8.729 -0.4449 1.8953 0.9340 4227TIP3 H269256 9.568 4.538 8.645 -0.1354 -0.7818 -1.8198 4228TIP3 OH269257 5.608 5.233 10.537 -0.2940 -0.2656 -0.2627 4228TIP3 H169258 5.529 5.248 10.484 -0.0031 0.6992 -0.4428 4228TIP3 H269259 5.577 5.235 10.627 -0.9196 -2.6631 -0.3692 4229TIP3 OH269260 7.634 7.757 10.632 -0.2577 0.6601 -0.0894 4229TIP3 H169261 7.584 7.829 10.594 -2.2774 0.5026 2.0251 4229TIP3 H269262 7.679 7.796 10.707 0.6105 0.1960 -0.3510 4230TIP3 OH269263 5.528 4.451 11.108 0.1420 -0.2278 0.1133 4230TIP3 H169264 5.442 4.440 11.067 0.1940 -3.0506 0.5731 4230TIP3 H269265 5.516 4.522 11.170 -1.4960 0.3148 -0.7633 4231TIP3 OH269266 2.049 6.949 13.514 -0.1424 -0.8934 0.3532 4231TIP3 H169267 2.098 6.891 13.456 0.2842 -1.9368 1.6950 4231TIP3 H269268 2.040 6.899 13.596 0.1132 0.8862 1.5207 4232TIP3 OH269269 6.857 4.380 11.656 -0.1697 0.3220 -0.1652 4232TIP3 H169270 6.776 4.345 11.693 0.6942 -0.4885 1.0312 4232TIP3 H269271 6.828 4.441 11.588 -1.7660 -0.5435 -0.3113 4233TIP3 OH269272 7.885 2.375 12.432 0.2344 0.0928 -0.1408 4233TIP3 H169273 7.877 2.428 12.353 1.3889 0.0491 -0.3114 4233TIP3 H269274 7.975 2.389 12.462 0.8984 -2.4141 -0.6838 4234TIP3 OH269275 6.000 3.652 13.184 0.0193 -0.4357 0.0359 4234TIP3 H169276 6.037 3.731 13.223 -1.2714 -0.4912 1.4740 4234TIP3 H269277 5.986 3.675 13.093 0.5395 0.6736 0.2165 4235TIP3 OH269278 5.737 0.301 13.381 0.1238 0.2100 -0.1086 4235TIP3 H169279 5.668 0.314 13.447 1.1089 -1.6960 1.3825 4235TIP3 H269280 5.791 0.380 13.387 -0.3076 0.4563 0.7167 4236TIP3 OH269281 3.423 3.296 12.697 -0.2851 0.2968 0.3146 4236TIP3 H169282 3.464 3.220 12.737 -1.1281 -0.9134 -1.0370 4236TIP3 H269283 3.405 3.270 12.607 -1.0697 1.9095 -0.0375 4237TIP3 OH269284 2.653 4.942 11.633 -0.2580 -0.6453 0.1728 4237TIP3 H169285 2.600 4.928 11.712 -1.5029 0.7315 -0.3835 4237TIP3 H269286 2.651 4.857 11.588 0.1545 -1.3382 1.4050 4238TIP3 OH269287 5.451 2.451 9.562 -0.0027 -0.6299 -0.2857 4238TIP3 H169288 5.475 2.430 9.472 -1.0881 -0.9591 -0.5094 4238TIP3 H269289 5.470 2.545 9.570 -0.0265 -0.5652 -0.9022 4239TIP3 OH269290 8.702 6.149 10.813 -0.1865 0.0775 -0.2297 4239TIP3 H169291 8.650 6.155 10.893 0.9756 -0.3549 0.5892 4239TIP3 H269292 8.640 6.167 10.742 -0.8251 2.5861 0.8611 4240TIP3 OH269293 5.125 6.898 11.808 -0.1402 -0.3549 0.5937 4240TIP3 H169294 5.112 6.806 11.829 0.1742 0.0436 2.7171 4240TIP3 H269295 5.201 6.924 11.861 -0.8695 1.3812 0.8469 4241TIP3 OH269296 11.565 5.120 10.029 0.5694 -0.5588 -0.3982 4241TIP3 H169297 11.618 5.069 9.968 0.9240 -0.1809 -0.4116 4241TIP3 H269298 11.529 5.192 9.976 0.0791 -0.7856 -0.3784 4242TIP3 OH269299 7.281 10.787 8.467 0.0619 -0.3452 -0.2145 4242TIP3 H169300 7.235 10.850 8.522 -0.1602 0.9970 -1.8288 4242TIP3 H269301 7.221 10.773 8.393 1.3008 -0.2668 -1.2667 4243TIP3 OH269302 10.936 6.514 10.801 0.0026 -0.5538 -0.0212 4243TIP3 H169303 10.970 6.548 10.718 -0.2925 -0.3258 -0.0510 4243TIP3 H269304 10.882 6.439 10.776 -0.4167 -0.2388 -0.0751 4244TIP3 OH269305 9.765 4.983 12.848 -0.4422 0.3946 -0.5849 4244TIP3 H169306 9.802 4.967 12.935 -0.6609 -1.4569 -0.7784 4244TIP3 H269307 9.828 5.042 12.806 0.6510 -0.1588 0.2025 4245TIP3 OH269308 0.329 3.211 8.606 0.6441 0.4068 0.0421 4245TIP3 H169309 0.346 3.284 8.546 -2.3563 -0.2020 -1.7476 4245TIP3 H269310 0.329 3.252 8.693 -1.0155 2.6435 -0.9013 4246TIP3 OH269311 8.937 5.465 10.511 0.3256 -0.3339 0.0448 4246TIP3 H169312 9.026 5.442 10.537 0.0850 -0.7213 0.5422 4246TIP3 H269313 8.903 5.386 10.469 -0.1060 -0.5008 0.7039 4247TIP3 OH269314 3.778 5.043 9.615 -0.2865 -0.3532 0.2365 4247TIP3 H169315 3.836 5.045 9.539 -0.8010 3.2487 -0.2680 4247TIP3 H269316 3.744 4.954 9.618 0.1343 -0.7827 -3.4673 4248TIP3 OH269317 0.270 3.443 0.919 -0.5677 0.4858 -0.1059 4248TIP3 H169318 0.299 3.497 0.845 -0.0927 0.8381 0.3352 4248TIP3 H269319 0.176 3.460 0.926 -0.7399 -0.0015 -0.9976 4249TIP3 OH269320 7.238 5.558 1.356 0.2915 0.1353 0.0553 4249TIP3 H169321 7.166 5.621 1.363 0.6499 0.6104 -0.3902 4249TIP3 H269322 7.219 5.508 1.277 1.5281 1.7182 -1.3389 4250TIP3 OH269323 3.696 4.556 9.342 -0.0461 0.0564 -0.2166 4250TIP3 H169324 3.739 4.586 9.262 0.5281 -1.4726 -0.5162 4250TIP3 H269325 3.635 4.627 9.365 0.9837 1.2583 -1.0562 4251TIP3 OH269326 8.982 6.233 11.705 -0.2870 -0.0039 -0.3087 4251TIP3 H169327 8.940 6.195 11.782 0.7977 -1.2686 -0.3212 4251TIP3 H269328 9.075 6.227 11.722 -0.0016 -0.9579 -2.0003 4252TIP3 OH269329 11.001 4.627 11.705 0.1162 0.9764 -0.8689 4252TIP3 H169330 11.046 4.583 11.633 0.3825 -0.6407 0.2342 4252TIP3 H269331 11.071 4.651 11.766 -0.2464 1.0053 -0.4605 4253TIP3 OH269332 6.900 6.525 10.248 0.3173 -0.4791 -0.0407 4253TIP3 H169333 6.992 6.497 10.247 0.1625 -1.0020 -1.0437 4253TIP3 H269334 6.858 6.468 10.312 0.7326 -0.0695 0.6081 4254TIP3 OH269335 4.662 4.689 1.548 -0.1634 -0.0760 -0.0923 4254TIP3 H169336 4.659 4.710 1.641 -2.4819 -0.0216 -0.1378 4254TIP3 H269337 4.607 4.754 1.506 0.5099 -0.3513 -1.4769 4255TIP3 OH269338 1.339 10.421 1.684 0.3216 0.2644 0.3432 4255TIP3 H169339 1.401 10.381 1.623 -1.1440 -0.9158 -0.4330 4255TIP3 H269340 1.377 10.506 1.704 1.8988 -0.1882 -0.5454 4256TIP3 OH269341 2.144 7.501 1.448 -0.0973 -0.1122 -0.2116 4256TIP3 H169342 2.173 7.580 1.494 1.5212 -2.2227 2.7291 4256TIP3 H269343 2.049 7.510 1.442 0.0143 1.8791 0.3808 4257TIP3 OH269344 6.373 6.461 9.501 0.3673 0.1488 -0.1401 4257TIP3 H169345 6.293 6.445 9.451 -0.0847 -0.9719 0.8971 4257TIP3 H269346 6.352 6.433 9.590 0.9711 2.6272 0.8614 4258TIP3 OH269347 8.290 6.061 8.068 -0.0086 -0.1378 0.2035 4258TIP3 H169348 8.363 6.117 8.044 -0.5108 0.5306 0.1984 4258TIP3 H269349 8.324 6.006 8.139 1.0690 -1.1880 -1.0883 4259TIP3 OH269350 1.347 5.271 11.759 0.0332 -0.2725 0.0394 4259TIP3 H169351 1.389 5.356 11.764 -0.3343 -0.1426 1.0244 4259TIP3 H269352 1.360 5.232 11.845 1.0268 -1.6257 -0.6761 4260TIP3 OH269353 8.892 6.822 1.325 -0.7909 -0.3392 -0.0134 4260TIP3 H169354 8.937 6.826 1.241 -0.4860 -0.6899 0.1304 4260TIP3 H269355 8.960 6.794 1.387 -1.0116 -0.0788 0.3477 4261TIP3 OH269356 9.927 5.140 11.582 0.7795 -0.2018 -0.3951 4261TIP3 H169357 10.022 5.127 11.588 0.8706 0.1721 -0.9003 4261TIP3 H269358 9.918 5.215 11.523 0.2002 0.4208 0.4660 4262TIP3 OH269359 9.885 2.027 10.142 -0.4818 0.4903 0.1248 4262TIP3 H169360 9.977 2.029 10.168 -0.8938 1.3017 1.6656 4262TIP3 H269361 9.884 2.065 10.054 0.6465 0.5322 0.1125 4263TIP3 OH269362 8.274 7.466 10.682 0.0133 0.2562 0.6257 4263TIP3 H169363 8.324 7.544 10.708 0.9937 0.1508 -0.7938 4263TIP3 H269364 8.307 7.396 10.738 2.3641 -0.0578 -0.9964 4264TIP3 OH269365 1.567 4.135 10.139 -0.1112 0.3204 0.7919 4264TIP3 H169366 1.530 4.051 10.111 -1.4509 0.7456 1.1973 4264TIP3 H269367 1.595 4.177 10.058 -2.1140 0.6843 0.2164 4265TIP3 OH269368 2.890 1.303 9.721 -0.1789 -0.8375 -0.0124 4265TIP3 H169369 2.959 1.281 9.784 -1.8750 -0.6258 2.0462 4265TIP3 H269370 2.911 1.391 9.691 -0.4590 -0.0505 1.9799 4266TIP3 OH269371 10.385 4.797 8.702 -0.2143 0.3380 -0.1275 4266TIP3 H169372 10.348 4.758 8.781 -1.1524 0.7590 -0.3418 4266TIP3 H269373 10.372 4.891 8.714 0.2215 0.4481 -0.4965 4267TIP3 OH269374 6.507 4.847 12.265 0.6211 0.0424 0.0231 4267TIP3 H169375 6.579 4.790 12.292 0.0867 0.2500 1.9835 4267TIP3 H269376 6.544 4.935 12.267 0.5429 0.0706 0.1759 4268TIP3 OH269377 10.873 7.028 11.249 0.2775 0.1292 -0.2033 4268TIP3 H169378 10.898 6.936 11.238 -1.0452 -0.5417 1.8390 4268TIP3 H269379 10.908 7.052 11.335 -2.1811 0.4798 0.7729 4269TIP3 OH269380 6.022 3.140 10.545 -0.3810 0.1786 -0.3236 4269TIP3 H169381 5.976 3.061 10.515 0.5154 -0.5345 0.1171 4269TIP3 H269382 6.013 3.202 10.473 -1.4892 -0.1627 -0.5006 4270TIP3 OH269383 9.033 6.357 3.510 -0.5536 0.1485 -0.7307 4270TIP3 H169384 9.016 6.294 3.440 2.6035 0.0851 -1.6021 4270TIP3 H269385 8.999 6.440 3.476 -1.7989 -0.4212 -0.9611 4271TIP3 OH269386 10.295 7.283 11.748 -0.3370 0.8492 -0.6496 4271TIP3 H169387 10.342 7.230 11.811 0.4006 0.4978 -1.4826 4271TIP3 H269388 10.332 7.371 11.757 0.6843 0.5189 -1.4800 4272TIP3 OH269389 3.559 1.119 13.023 0.1719 -0.5255 -0.3210 4272TIP3 H169390 3.654 1.124 13.024 0.1341 0.6098 -0.4050 4272TIP3 H269391 3.533 1.181 12.954 -0.6162 -1.0069 -0.4681 4273TIP3 OH269392 8.310 3.269 11.514 -0.1799 0.2527 -0.5865 4273TIP3 H169393 8.365 3.246 11.589 -0.8968 -0.5503 -0.2922 4273TIP3 H269394 8.274 3.354 11.536 0.3699 0.4553 -0.4550 4274TIP3 OH269395 10.383 8.488 11.897 0.3020 0.3213 0.1531 4274TIP3 H169396 10.422 8.562 11.944 2.7105 -0.6516 -0.1344 4274TIP3 H269397 10.413 8.411 11.946 -1.6114 -0.5239 0.0705 4275TIP3 OH269398 2.660 7.371 9.869 -1.0181 0.0153 0.3262 4275TIP3 H169399 2.751 7.390 9.890 -0.3853 -0.8099 -1.4065 4275TIP3 H269400 2.622 7.455 9.845 -0.7796 0.3889 1.2154 4276TIP3 OH269401 10.906 1.141 0.939 -0.1180 0.1447 -0.3849 4276TIP3 H169402 10.923 1.157 1.032 -0.8228 0.5188 -0.3138 4276TIP3 H269403 10.810 1.144 0.931 -0.0247 1.6648 -1.3878 4277TIP3 OH269404 0.470 2.008 9.768 0.6242 -0.2802 0.3491 4277TIP3 H169405 0.485 2.071 9.838 -3.2616 0.6618 0.5716 4277TIP3 H269406 0.499 2.053 9.688 -1.6938 1.8153 0.5530 4278TIP3 OH269407 5.927 3.742 12.336 -0.2472 0.2181 0.3124 4278TIP3 H169408 5.856 3.694 12.294 0.5319 -2.1048 1.4756 4278TIP3 H269409 5.974 3.785 12.264 -2.7393 1.8218 -0.4716 4279TIP3 OH269410 2.959 7.196 9.857 -0.4326 0.0595 0.7846 4279TIP3 H169411 2.868 7.167 9.856 -0.4816 0.2302 -0.7040 4279TIP3 H269412 2.967 7.255 9.783 0.5236 1.2697 1.7984 4280TIP3 OH269413 3.795 8.867 10.960 -0.0456 0.5505 0.0806 4280TIP3 H169414 3.835 8.785 10.988 -2.5875 -0.5922 0.7088 4280TIP3 H269415 3.763 8.907 11.041 -2.9035 -0.2205 -0.5414 4281TIP3 OH269416 10.276 7.511 11.008 -0.2589 0.2442 0.0401 4281TIP3 H169417 10.269 7.526 10.914 0.3570 -0.0779 -0.0620 4281TIP3 H269418 10.370 7.499 11.023 -0.1469 1.9501 0.9341 4282TIP3 OH269419 4.475 9.325 12.124 -0.0337 0.5521 0.0719 4282TIP3 H169420 4.475 9.232 12.150 -0.6560 1.1922 2.6893 4282TIP3 H269421 4.387 9.341 12.092 0.9087 -0.3945 -3.4216 4283TIP3 OH269422 6.444 6.944 9.748 0.0456 -0.3060 -0.0140 4283TIP3 H169423 6.428 6.948 9.654 -0.2412 0.5973 0.0672 4283TIP3 H269424 6.537 6.926 9.756 -0.1752 -1.8429 -0.4664 4284TIP3 OH269425 7.931 4.696 8.476 0.0647 0.5273 0.2946 4284TIP3 H169426 7.939 4.719 8.569 0.4965 1.6818 -0.0090 4284TIP3 H269427 7.890 4.772 8.436 -1.3870 -0.5073 -0.2549 4285TIP3 OH269428 0.781 7.600 10.062 0.0791 -0.0761 0.3385 4285TIP3 H169429 0.697 7.634 10.031 0.6707 2.0953 0.9012 4285TIP3 H269430 0.810 7.665 10.126 1.1920 -1.8964 1.7850 4286TIP3 OH269431 1.847 2.502 10.343 -0.0219 0.4761 -0.7177 4286TIP3 H169432 1.942 2.492 10.356 -0.4045 -1.8172 0.9768 4286TIP3 H269433 1.822 2.426 10.290 -1.1623 -0.0677 0.5519 4287TIP3 OH269434 2.611 2.984 11.022 -0.1681 -0.2932 -0.5075 4287TIP3 H169435 2.656 3.068 11.028 -0.9138 0.0206 1.8107 4287TIP3 H269436 2.680 2.919 11.011 0.7438 0.3296 1.2766 4288TIP3 OH269437 10.523 7.922 10.099 0.1802 -0.0377 -0.9091 4288TIP3 H169438 10.491 7.964 10.020 1.1885 2.1051 -0.2649 4288TIP3 H269439 10.598 7.870 10.071 0.2172 0.2964 -1.4227 4289TIP3 OH269440 0.133 5.802 0.489 -0.4472 -0.5632 0.3434 4289TIP3 H169441 0.069 5.732 0.476 -1.5953 0.3726 0.8998 4289TIP3 H269442 0.095 5.858 0.556 1.0461 -0.0788 0.8270 4290TIP3 OH269443 5.265 4.316 11.830 -0.3163 0.0522 -0.0432 4290TIP3 H169444 5.221 4.276 11.905 -1.3631 -0.1131 -0.7299 4290TIP3 H269445 5.234 4.407 11.830 -0.8163 -0.1141 -0.6417 4291TIP3 OH269446 3.189 2.446 13.127 -0.6874 -0.1916 0.2150 4291TIP3 H169447 3.158 2.439 13.037 0.1803 0.5515 -0.1524 4291TIP3 H269448 3.241 2.526 13.129 0.8644 -1.1769 0.9115 4292TIP3 OH269449 10.779 5.386 0.339 0.1444 0.0996 0.6015 4292TIP3 H169450 10.685 5.374 0.351 -0.1207 -1.0630 -1.9655 4292TIP3 H269451 10.790 5.480 0.322 -0.7703 0.0183 -0.4993 4293TIP3 OH269452 0.269 1.025 8.707 -0.1477 0.1280 0.0884 4293TIP3 H169453 0.193 1.014 8.650 0.2086 2.2416 -0.8621 4293TIP3 H269454 0.332 0.960 8.676 0.4185 1.8417 -2.6548 4294TIP3 OH269455 7.049 9.512 9.880 -0.4091 0.2370 0.4026 4294TIP3 H169456 7.045 9.449 9.808 1.7719 -0.1381 0.5504 4294TIP3 H269457 7.020 9.463 9.957 2.3919 -1.0616 0.7501 4295TIP3 OH269458 0.795 6.023 1.401 0.4491 0.1623 0.0807 4295TIP3 H169459 0.799 6.109 1.443 0.1237 -0.0062 0.4653 4295TIP3 H269460 0.722 6.030 1.340 0.7323 0.3110 -0.2471 4296TIP3 OH269461 7.494 7.482 8.712 -0.3699 -0.0679 0.0025 4296TIP3 H169462 7.566 7.420 8.694 -1.1198 -0.0571 -3.9688 4296TIP3 H269463 7.453 7.496 8.627 -3.6478 1.7946 1.7029 4297TIP3 OH269464 9.564 4.253 1.708 0.9104 0.3204 -0.6382 4297TIP3 H169465 9.522 4.336 1.730 2.3023 0.6206 1.1259 4297TIP3 H269466 9.622 4.273 1.635 -0.4301 0.3608 -1.7183 4298TIP3 OH269467 7.390 6.106 3.543 0.2715 -0.3039 -0.4260 4298TIP3 H169468 7.414 6.193 3.576 -0.8942 0.5579 -1.7329 4298TIP3 H269469 7.313 6.081 3.594 1.0597 -0.9460 0.4848 4299TIP3 OH269470 1.763 8.198 8.697 -0.2039 -0.0267 0.4368 4299TIP3 H169471 1.858 8.209 8.700 -0.0947 -0.2061 -1.3409 4299TIP3 H269472 1.741 8.209 8.604 -1.7688 -1.1449 0.6514 4300TIP3 OH269473 3.070 2.059 0.738 -0.3950 -0.1923 0.2001 4300TIP3 H169474 2.996 2.105 0.777 0.4390 0.4107 1.1259 4300TIP3 H269475 3.030 1.992 0.682 -1.6331 0.9778 -0.3679 4301TIP3 OH269476 10.098 0.799 13.443 0.0583 -0.2392 0.3476 4301TIP3 H169477 10.035 0.788 13.372 0.0893 3.1420 -0.3656 4301TIP3 H269478 10.076 0.729 13.505 -2.0144 -1.3738 -1.4945 4302TIP3 OH269479 1.287 5.380 10.735 0.0640 0.0188 -0.1198 4302TIP3 H169480 1.334 5.394 10.817 -1.4311 -0.4442 0.8495 4302TIP3 H269481 1.201 5.347 10.762 -0.8627 0.9346 -1.8310 4303TIP3 OH269482 11.517 9.546 11.438 0.0057 -0.4649 -0.0301 4303TIP3 H169483 11.576 9.533 11.512 -0.1340 -1.5501 -0.0797 4303TIP3 H269484 11.432 9.566 11.478 -0.0629 -1.0225 0.1130 4304TIP3 OH269485 6.021 4.355 2.835 0.4211 0.4085 -0.4606 4304TIP3 H169486 5.933 4.360 2.873 -0.4583 -0.6562 -2.2529 4304TIP3 H269487 6.029 4.265 2.804 1.7521 0.7692 -1.2389 4305TIP3 OH269488 0.397 9.048 9.804 -0.2798 -0.2273 -0.0755 4305TIP3 H169489 0.335 9.069 9.874 0.9921 -1.5663 1.5561 4305TIP3 H269490 0.482 9.046 9.848 0.7377 0.0731 -1.9431 4306TIP3 OH269491 5.662 4.434 10.088 0.5410 0.1080 0.3892 4306TIP3 H169492 5.601 4.491 10.133 -1.8204 -0.3596 -1.9467 4306TIP3 H269493 5.641 4.346 10.119 0.5257 0.0141 0.1187 4307TIP3 OH269494 11.229 5.224 12.085 0.7114 0.4077 -0.0253 4307TIP3 H169495 11.267 5.295 12.136 1.1110 1.4380 -1.6766 4307TIP3 H269496 11.263 5.237 11.997 0.1556 -1.3854 -0.5433 4308TIP3 OH269497 0.495 6.000 11.267 0.4142 0.4924 0.3271 4308TIP3 H169498 0.456 5.960 11.345 -1.3251 1.1071 -0.1699 4308TIP3 H269499 0.526 6.085 11.296 -1.9212 1.5242 0.0368 4309TIP3 OH269500 0.598 8.971 10.957 0.3996 0.4547 -0.4525 4309TIP3 H169501 0.569 9.047 11.007 -0.7970 -0.3481 0.1300 4309TIP3 H269502 0.690 8.989 10.936 -0.1986 2.6527 -1.4868 4310TIP3 OH269503 11.054 10.783 10.233 -0.2914 -0.1123 -0.5259 4310TIP3 H169504 10.984 10.820 10.179 1.3410 0.8239 -2.1616 4310TIP3 H269505 11.071 10.850 10.300 -1.0898 -0.4395 0.0083 4311TIP3 OH269506 3.134 7.592 11.754 0.2613 0.1055 0.0835 4311TIP3 H169507 3.051 7.581 11.802 -0.2098 -1.4512 -1.0084 4311TIP3 H269508 3.167 7.503 11.742 0.3728 0.4082 -2.4284 4312TIP3 OH269509 6.612 3.808 0.146 -0.0399 -0.8817 0.1732 4312TIP3 H169510 6.648 3.785 0.231 -0.5193 0.6930 0.8538 4312TIP3 H269511 6.682 3.857 0.103 -0.3207 -0.3185 0.3312 4313TIP3 OH269512 9.546 7.475 8.743 -0.2890 0.2697 1.0812 4313TIP3 H169513 9.559 7.569 8.733 0.2278 0.0945 0.0300 4313TIP3 H269514 9.571 7.457 8.834 -0.1231 1.1030 1.2041 4314TIP3 OH269515 2.023 0.439 0.230 -0.2019 0.1875 -0.6983 4314TIP3 H169516 1.999 0.354 0.192 -0.7980 0.3949 -0.7934 4314TIP3 H269517 1.947 0.465 0.282 -0.4035 1.0805 -1.3964 4315TIP3 OH269518 6.041 6.750 3.013 0.4409 0.5043 -0.9572 4315TIP3 H169519 5.983 6.704 2.953 0.0503 0.6832 -0.7154 4315TIP3 H269520 6.120 6.696 3.017 -1.2429 -2.0387 1.9606 4316TIP3 OH269521 3.959 6.655 12.600 0.6389 -0.1402 0.0134 4316TIP3 H169522 3.902 6.729 12.578 0.7178 0.2833 1.1921 4316TIP3 H269523 3.996 6.628 12.515 -0.6972 0.0644 -0.6638 4317TIP3 OH269524 7.318 3.285 1.457 -0.5863 -0.9708 -0.3574 4317TIP3 H169525 7.378 3.298 1.384 -1.0003 -0.1321 -0.5631 4317TIP3 H269526 7.240 3.247 1.418 -0.0724 -2.4343 -0.0315 4318TIP3 OH269527 9.916 4.474 11.217 0.0604 -0.5375 -0.3038 4318TIP3 H169528 9.859 4.410 11.260 -0.5292 0.3081 0.2016 4318TIP3 H269529 10.003 4.455 11.251 -0.5015 0.6555 1.9765 4319TIP3 OH269530 5.515 0.816 10.015 -0.1437 -0.3723 -0.1068 4319TIP3 H169531 5.554 0.862 9.941 -1.0097 1.2496 0.3893 4319TIP3 H269532 5.433 0.779 9.981 0.9342 -2.3667 -0.7197 4320TIP3 OH269533 2.708 7.845 10.273 0.1128 0.5856 -0.7351 4320TIP3 H169534 2.719 7.752 10.253 -0.7029 0.2399 0.3148 4320TIP3 H269535 2.627 7.870 10.230 0.9754 1.1528 -2.0700 4321TIP3 OH269536 10.779 5.825 11.975 0.3302 -0.1800 0.1623 4321TIP3 H169537 10.756 5.893 11.913 1.0872 0.7096 0.8304 4321TIP3 H269538 10.728 5.845 12.054 1.2436 0.1730 0.6798 4322TIP3 OH269539 9.991 6.944 9.488 0.4608 -0.2521 -0.3831 4322TIP3 H169540 10.086 6.940 9.493 0.4665 0.9090 0.9951 4322TIP3 H269541 9.971 7.038 9.490 -0.7496 -0.5070 0.6815 4323TIP3 OH269542 4.139 3.893 0.884 0.2141 0.0276 -0.0397 4323TIP3 H169543 4.105 3.809 0.854 -0.4621 0.0508 0.6341 4323TIP3 H269544 4.185 3.929 0.808 -1.0341 -0.1333 -0.9043 4324TIP3 OH269545 0.480 9.567 10.470 -0.4398 0.0154 -0.7401 4324TIP3 H169546 0.509 9.524 10.390 -0.8688 -1.1709 -0.2991 4324TIP3 H269547 0.408 9.624 10.443 -0.1121 0.1596 -1.3007 4325TIP3 OH269548 11.400 5.194 9.798 0.0558 0.3601 0.5657 4325TIP3 H169549 11.416 5.104 9.772 0.5402 0.3558 0.8659 4325TIP3 H269550 11.341 5.229 9.731 0.9384 0.2283 -0.3070 4326TIP3 OH269551 11.299 0.333 0.690 -0.5372 0.9141 -0.5367 4326TIP3 H169552 11.311 0.393 0.617 -1.0870 1.6923 -0.0049 4326TIP3 H269553 11.315 0.386 0.768 -0.4602 0.2241 -0.0706 4327TIP3 OH269554 1.922 2.633 12.448 -0.0265 0.0356 0.2456 4327TIP3 H169555 1.880 2.575 12.512 1.1354 0.7053 1.6827 4327TIP3 H269556 1.975 2.693 12.501 2.7950 -0.7897 -1.3979 4328TIP3 OH269557 6.705 8.329 11.003 -0.5254 0.1594 0.2513 4328TIP3 H169558 6.637 8.385 11.041 1.4554 1.2030 2.5330 4328TIP3 H269559 6.729 8.269 11.073 0.4968 -0.5890 -0.7092 4329TIP3 OH269560 6.840 7.317 0.728 0.1102 -0.1654 -0.0878 4329TIP3 H169561 6.884 7.386 0.777 0.7260 -1.6745 1.5754 4329TIP3 H269562 6.884 7.237 0.755 -1.9749 -1.4556 -0.3378 4330TIP3 OH269563 3.202 4.853 12.657 -0.2075 -0.3983 -0.3455 4330TIP3 H169564 3.216 4.848 12.563 0.9519 0.6541 -0.2640 4330TIP3 H269565 3.109 4.874 12.667 -0.7172 -2.1356 -1.1713 4331TIP3 OH269566 1.865 2.123 9.670 0.1892 0.0198 0.5010 4331TIP3 H169567 1.836 2.173 9.593 0.6004 -0.8855 -0.2650 4331TIP3 H269568 1.784 2.089 9.708 0.0520 -0.3482 -0.1129 4332TIP3 OH269569 9.952 3.137 11.561 -0.2721 0.4002 -0.2018 4332TIP3 H169570 10.038 3.170 11.535 -0.3368 1.0213 0.3262 4332TIP3 H269571 9.966 3.044 11.579 0.2588 0.4611 -0.2762 4333TIP3 OH269572 2.813 9.311 11.011 0.2630 0.1992 0.3301 4333TIP3 H169573 2.886 9.363 11.046 -0.1761 2.0512 -1.3408 4333TIP3 H269574 2.744 9.376 10.993 -1.3996 -1.3584 0.8074 4334TIP3 OH269575 10.737 6.764 9.579 -0.0819 -0.0709 0.1759 4334TIP3 H169576 10.829 6.758 9.602 -0.2609 0.7679 1.1628 4334TIP3 H269577 10.718 6.858 9.577 -1.0130 -0.2369 0.4027 4335TIP3 OH269578 10.352 4.026 12.778 -0.5924 0.0722 -0.0675 4335TIP3 H169579 10.288 3.987 12.837 -0.6254 -0.5780 -0.5184 4335TIP3 H269580 10.346 4.120 12.793 -1.9102 0.0512 -0.3619 4336TIP3 OH269581 4.913 6.885 9.328 -0.1790 -0.8974 -0.0683 4336TIP3 H169582 4.999 6.904 9.292 -0.7120 0.1933 -0.8191 4336TIP3 H269583 4.904 6.790 9.320 0.9932 -1.0362 0.1408 4337TIP3 OH269584 10.610 6.445 11.129 0.1235 0.6357 0.4311 4337TIP3 H169585 10.613 6.407 11.216 -0.8616 0.8941 0.5885 4337TIP3 H269586 10.616 6.540 11.144 0.6336 0.6458 0.1731 4338TIP3 OH269587 4.669 8.339 8.793 1.0654 0.0822 0.3972 4338TIP3 H169588 4.718 8.391 8.856 0.9603 0.5477 0.0993 4338TIP3 H269589 4.618 8.403 8.743 1.1910 -0.2671 -0.1935 4339TIP3 OH269590 0.482 5.940 10.121 0.3040 0.4760 0.0679 4339TIP3 H169591 0.554 5.901 10.072 0.0386 0.5162 -0.3552 4339TIP3 H269592 0.494 5.909 10.211 0.4631 -0.0573 -0.1375 4340TIP3 OH269593 4.051 8.939 10.973 0.1806 0.3573 0.1494 4340TIP3 H169594 3.967 8.985 10.969 0.6513 1.2550 0.1812 4340TIP3 H269595 4.093 8.958 10.889 0.6720 0.5676 0.4366 4341TIP3 OH269596 3.950 5.830 13.389 -0.5368 -0.2912 0.0922 4341TIP3 H169597 3.882 5.770 13.357 -1.7216 0.5238 0.9596 4341TIP3 H269598 3.934 5.835 13.483 3.2305 -3.1031 1.1002 4342TIP3 OH269599 1.745 1.969 10.624 0.0626 0.0888 -0.4761 4342TIP3 H169600 1.839 1.987 10.623 0.2389 -0.7686 -1.4771 4342TIP3 H269601 1.706 2.043 10.578 0.0401 1.3334 1.4546 4343TIP3 OH269602 3.556 10.348 10.503 -0.2270 -0.1170 0.0036 4343TIP3 H169603 3.550 10.262 10.546 -0.7471 -0.8463 -1.4717 4343TIP3 H269604 3.601 10.403 10.567 -4.3391 -0.0110 3.2384 4344TIP3 OH269605 5.175 5.872 10.911 0.0762 -0.3043 0.0363 4344TIP3 H169606 5.094 5.905 10.949 0.5346 0.7942 0.0731 4344TIP3 H269607 5.163 5.882 10.817 1.1569 2.3329 0.1060 4345TIP3 OH269608 10.941 6.369 8.849 -0.1145 0.0507 0.4916 4345TIP3 H169609 10.847 6.355 8.854 -0.1222 -0.3362 -0.5006 4345TIP3 H269610 10.953 6.430 8.776 0.5102 -1.4839 -0.7737 4346TIP3 OH269611 8.277 4.498 9.381 0.0663 0.2519 0.4289 4346TIP3 H169612 8.258 4.557 9.308 0.6401 1.5921 1.3234 4346TIP3 H269613 8.196 4.495 9.432 -0.1455 -0.2087 0.0705 4347TIP3 OH269614 0.697 2.370 11.842 -0.2241 0.4122 -0.3021 4347TIP3 H169615 0.663 2.329 11.763 1.3084 0.5636 -1.0862 4347TIP3 H269616 0.725 2.297 11.897 1.5626 0.3181 -1.2606 4348TIP3 OH269617 0.650 4.767 0.460 -0.2424 -0.2702 -0.2724 4348TIP3 H169618 0.690 4.701 0.516 3.9322 1.7680 -0.4765 4348TIP3 H269619 0.592 4.718 0.402 2.3591 -3.7447 -0.1968 4349TIP3 OH269620 0.672 4.141 13.420 0.0287 -0.1169 0.2907 4349TIP3 H169621 0.614 4.093 13.479 -0.0979 -0.7967 -0.3773 4349TIP3 H269622 0.714 4.074 13.366 -3.0732 0.5737 -3.4218 4350TIP3 OH269623 6.152 4.762 11.008 -0.2560 -0.0037 -0.1759 4350TIP3 H169624 6.199 4.821 11.068 -2.0867 -0.9137 2.3391 4350TIP3 H269625 6.107 4.821 10.948 0.0509 1.0972 0.6358 4351TIP3 OH269626 10.559 4.262 0.483 -0.3987 -0.7633 -0.1524 4351TIP3 H169627 10.588 4.228 0.568 -1.3951 -0.4122 0.3480 4351TIP3 H269628 10.640 4.276 0.434 0.1080 -3.1000 -0.1030 4352TIP3 OH269629 0.330 9.698 1.955 0.7174 -0.2976 0.3850 4352TIP3 H169630 0.377 9.626 1.913 -0.2112 -1.4790 1.2983 4352TIP3 H269631 0.257 9.716 1.896 -0.7691 -2.1693 1.5450 4353TIP3 OH269632 9.599 5.443 9.646 0.7126 -0.4796 0.0857 4353TIP3 H169633 9.585 5.476 9.735 0.0624 0.6160 -0.4154 4353TIP3 H269634 9.557 5.356 9.647 -1.2828 0.4210 0.2434 4354TIP3 OH269635 10.075 10.908 2.312 -0.4507 -0.5577 -0.0990 4354TIP3 H169636 10.154 10.941 2.269 0.2324 -0.8610 0.8762 4354TIP3 H269637 10.002 10.945 2.262 0.2514 2.1361 0.6659 4355TIP3 OH269638 1.048 6.658 11.768 0.0465 0.7578 -0.3078 4355TIP3 H169639 1.076 6.702 11.849 -0.4567 0.4207 0.0566 4355TIP3 H269640 1.118 6.677 11.705 0.7329 0.5513 0.3691 4356TIP3 OH269641 10.948 5.041 10.944 -0.3020 0.1597 -0.0253 4356TIP3 H169642 10.949 5.131 10.978 2.4966 0.5589 -0.9127 4356TIP3 H269643 10.998 4.991 11.008 -1.2213 -0.6469 0.0855 4357TIP3 OH269644 7.162 8.509 10.654 -0.0013 -0.1313 -0.0299 4357TIP3 H169645 7.226 8.533 10.587 0.0142 -1.1679 -0.4061 4357TIP3 H269646 7.145 8.591 10.701 1.9538 0.0811 0.3962 4358TIP3 OH269647 4.992 2.154 12.107 -0.0407 0.3321 -0.6832 4358TIP3 H169648 4.914 2.178 12.057 0.7864 2.6265 -0.9853 4358TIP3 H269649 5.065 2.169 12.048 0.8148 1.0366 0.5005 4359TIP3 OH269650 1.372 6.351 10.241 -1.2723 0.5570 0.4808 4359TIP3 H169651 1.355 6.434 10.287 -1.1523 1.2793 -0.7520 4359TIP3 H269652 1.287 6.306 10.242 -1.6469 1.2410 0.0845 4360TIP3 OH269653 7.368 6.791 11.701 0.5889 0.0363 0.2198 4360TIP3 H169654 7.307 6.845 11.651 2.2432 1.3888 -0.4143 4360TIP3 H269655 7.372 6.832 11.787 -0.7869 -1.1794 0.9248 4361TIP3 OH269656 10.734 4.589 10.135 -0.1457 -0.0685 -0.1740 4361TIP3 H169657 10.640 4.605 10.144 -0.2956 -0.7436 -0.4960 4361TIP3 H269658 10.742 4.493 10.136 0.6297 -0.0121 0.7452 4362TIP3 OH269659 10.977 4.231 0.745 0.0201 -0.1756 -0.1457 4362TIP3 H169660 11.037 4.171 0.789 -0.7631 -0.3683 0.6986 4362TIP3 H269661 10.969 4.305 0.805 -1.5999 -0.7545 0.4121 4363TIP3 OH269662 0.638 0.749 10.130 -0.3232 -0.3676 0.2396 4363TIP3 H169663 0.649 0.666 10.175 -1.3944 -0.9022 -0.4548 4363TIP3 H269664 0.702 0.747 10.059 -1.6838 -1.4902 -1.0050 4364TIP3 OH269665 10.542 4.607 12.746 -0.0992 -0.3672 -0.2170 4364TIP3 H169666 10.453 4.580 12.721 -0.1753 0.1941 -0.5617 4364TIP3 H269667 10.575 4.654 12.670 -0.7758 2.4355 1.0774 4365TIP3 OH269668 2.639 2.846 11.673 0.5893 0.2161 -0.1862 4365TIP3 H169669 2.577 2.860 11.601 2.3701 1.2388 -1.6194 4365TIP3 H269670 2.723 2.833 11.629 1.3924 -1.3297 1.6744 4366TIP3 OH269671 8.930 5.044 8.526 -0.8259 -0.6564 0.5583 4366TIP3 H169672 9.001 4.980 8.538 0.1315 -0.2696 -2.2256 4366TIP3 H269673 8.946 5.111 8.593 0.0814 -1.7127 1.4253 4367TIP3 OH269674 0.198 0.952 9.006 -0.0130 -0.2685 -0.4518 4367TIP3 H169675 0.105 0.962 9.027 0.6941 2.3711 2.0467 4367TIP3 H269676 0.209 0.997 8.923 -1.0833 -1.5765 -1.3594 4368TIP3 OH269677 11.017 7.847 10.115 0.6541 0.3770 0.3370 4368TIP3 H169678 10.952 7.829 10.047 -0.2206 -0.4668 1.3667 4368TIP3 H269679 11.061 7.927 10.086 -0.8626 0.9838 -0.3681 4369TIP3 OH269680 0.997 0.284 3.565 -0.3244 0.5078 0.1856 4369TIP3 H169681 1.021 0.276 3.658 -1.3634 1.2854 0.5371 4369TIP3 H269682 1.067 0.336 3.527 -0.5597 1.3296 0.8374 4370TIP3 OH269683 8.330 10.547 12.439 -0.1626 0.1073 -0.5053 4370TIP3 H169684 8.343 10.454 12.423 0.1309 -0.0754 0.7049 4370TIP3 H269685 8.361 10.561 12.528 -2.2655 0.9361 0.1520 4371TIP3 OH269686 10.907 4.544 0.846 -0.4164 -0.2104 0.2296 4371TIP3 H169687 10.993 4.584 0.860 -0.2080 -0.3948 -0.5227 4371TIP3 H269688 10.879 4.575 0.760 -0.7899 -0.7201 0.1639 4372TIP3 OH269689 2.393 2.657 10.797 0.5935 -0.5248 0.0610 4372TIP3 H169690 2.414 2.569 10.830 -1.6216 -0.9144 0.5891 4372TIP3 H269691 2.365 2.643 10.707 -2.2937 -0.8409 0.8938 4373TIP3 OH269692 0.786 5.992 10.134 -0.0536 -0.0516 0.0696 4373TIP3 H169693 0.816 5.915 10.086 -0.7232 -0.5092 0.3753 4373TIP3 H269694 0.863 6.021 10.182 0.5398 0.2131 -1.0043 4374TIP3 OH269695 0.934 3.211 11.569 0.1945 -0.1003 -0.5854 4374TIP3 H169696 0.850 3.257 11.565 0.1986 -0.1546 -1.4766 4374TIP3 H269697 0.999 3.281 11.579 0.0510 -0.0604 0.1393 4375TIP3 OH269698 2.333 2.490 9.558 0.2045 -0.0594 0.6061 4375TIP3 H169699 2.342 2.402 9.592 -0.4889 0.0365 1.0633 4375TIP3 H269700 2.257 2.486 9.499 0.9310 -0.0511 -0.3604 4376TIP3 OH269701 2.238 7.711 10.436 -0.0673 0.1491 0.1575 4376TIP3 H169702 2.314 7.761 10.465 -0.1236 1.1528 -1.3358 4376TIP3 H269703 2.275 7.637 10.388 -0.0162 0.2931 -0.0270 4377TIP3 OH269704 6.904 2.858 10.840 0.4062 -0.0255 0.2770 4377TIP3 H169705 6.876 2.773 10.873 -0.4806 1.0107 2.3683 4377TIP3 H269706 6.989 2.874 10.881 0.5915 0.1007 -0.1433 4378TIP3 OH269707 0.456 3.472 8.548 -0.7091 0.1314 0.5911 4378TIP3 H169708 0.513 3.512 8.482 -2.6722 0.6561 -0.8755 4378TIP3 H269709 0.513 3.457 8.623 2.0375 -2.0079 -1.7366 4379TIP3 OH269710 3.774 9.684 13.368 -0.3685 -0.0610 -0.3335 4379TIP3 H169711 3.807 9.594 13.365 0.1212 0.1331 -1.0549 4379TIP3 H269712 3.783 9.709 13.460 3.3796 0.6260 -0.6948 4380TIP3 OH269713 2.943 8.005 7.996 0.2616 -0.5878 -0.0799 4380TIP3 H169714 2.870 7.964 7.950 -0.0970 1.4854 -1.5207 4380TIP3 H269715 3.013 8.010 7.932 0.0997 1.4535 -0.1919 4381TIP3 OH269716 11.275 10.446 12.712 0.0783 0.1612 0.4289 4381TIP3 H169717 11.247 10.537 12.720 1.7993 0.6367 1.6797 4381TIP3 H269718 11.368 10.448 12.735 -0.0812 -2.0628 1.5447 4382TIP3 OH269719 0.427 8.183 9.737 0.0116 -0.1506 0.4090 4382TIP3 H169720 0.510 8.178 9.786 2.1021 -0.4251 -2.8648 4382TIP3 H269721 0.397 8.093 9.731 -0.7874 -0.0184 1.8708 4383TIP3 OH269722 0.467 10.620 9.768 -0.2610 -0.3703 -0.3810 4383TIP3 H169723 0.425 10.582 9.691 -1.7602 -0.2635 0.3378 4383TIP3 H269724 0.497 10.545 9.818 0.6447 -0.4424 -1.0150 4384TIP3 OH269725 3.119 6.075 12.550 -0.0514 -0.0640 0.4656 4384TIP3 H169726 3.055 6.010 12.578 -1.1297 1.1654 0.9617 4384TIP3 H269727 3.133 6.056 12.457 -2.4015 0.6108 -0.0973 4385TIP3 OH269728 6.065 3.156 2.227 0.5519 -0.2700 -0.0357 4385TIP3 H169729 6.090 3.138 2.318 -1.4194 0.1025 0.6135 4385TIP3 H269730 6.054 3.251 2.224 -2.0446 -0.5102 0.1105 4386TIP3 OH269731 9.948 5.072 12.358 -0.7075 0.0961 -0.2653 4386TIP3 H169732 9.934 4.986 12.398 2.4775 -0.7360 -0.6516 4386TIP3 H269733 9.892 5.072 12.280 -2.3486 -0.7171 0.8651 4387TIP3 OH269734 2.631 10.188 10.317 -0.5394 0.1987 0.1763 4387TIP3 H169735 2.556 10.159 10.266 -0.0631 -2.2595 0.7373 4387TIP3 H269736 2.707 10.156 10.268 0.0581 0.6772 0.7692 4388TIP3 OH269737 0.074 5.251 11.696 0.0700 -0.0422 0.0705 4388TIP3 H169738 0.059 5.169 11.648 -0.7755 0.1424 0.0147 4388TIP3 H269739 0.101 5.223 11.784 1.0190 -0.3783 -0.3114 4389TIP3 OH269740 6.505 5.598 1.417 -0.5276 -0.2433 0.4820 4389TIP3 H169741 6.561 5.624 1.343 -0.8182 -1.5026 -0.2201 4389TIP3 H269742 6.564 5.554 1.477 -1.0524 -4.2048 -1.5717 4390TIP3 OH269743 6.916 11.306 2.071 0.0175 0.3390 -1.2686 4390TIP3 H169744 6.993 11.345 2.111 -1.3735 2.4793 -0.5256 4390TIP3 H269745 6.912 11.217 2.108 0.4993 1.1988 0.9816 4391TIP3 OH269746 7.676 8.127 8.746 -0.0218 0.0097 0.0270 4391TIP3 H169747 7.663 8.047 8.696 -4.0320 0.8379 -0.6208 4391TIP3 H269748 7.770 8.144 8.741 0.6938 -3.5303 -1.4456 4392TIP3 OH269749 0.973 5.789 12.574 -0.3869 -0.6587 0.5561 4392TIP3 H169750 1.012 5.709 12.540 -1.3058 -0.6894 -0.4811 4392TIP3 H269751 0.882 5.786 12.545 -0.7908 0.1054 1.6833 4393TIP3 OH269752 1.226 1.845 2.245 -0.4788 -0.6794 0.0089 4393TIP3 H169753 1.281 1.827 2.321 0.5518 -1.8733 -0.9891 4393TIP3 H269754 1.224 1.941 2.240 0.5859 -0.5991 0.7228 4394TIP3 OH269755 1.259 6.695 1.942 0.4289 0.1898 0.8828 4394TIP3 H169756 1.322 6.677 1.872 -0.1634 -1.0247 0.6325 4394TIP3 H269757 1.209 6.770 1.910 0.2972 -0.2277 0.0705 4395TIP3 OH269758 0.164 3.270 3.872 -1.0046 0.1995 -0.9399 4395TIP3 H169759 0.239 3.218 3.843 -1.0484 0.4240 -1.4833 4395TIP3 H269760 0.151 3.334 3.802 -0.8752 1.0204 -0.2283 4396TIP3 OH269761 1.218 8.999 11.654 0.0433 -0.3581 -0.0487 4396TIP3 H169762 1.217 9.028 11.745 -2.1837 -0.9257 0.1750 4396TIP3 H269763 1.225 9.079 11.603 -1.8677 0.2918 0.6146 4397TIP3 OH269764 4.394 5.991 10.548 -0.3051 -0.5380 -0.1272 4397TIP3 H169765 4.423 6.073 10.507 -0.2271 -0.1335 0.7319 4397TIP3 H269766 4.376 5.933 10.474 2.1061 -0.6212 -0.7629 4398TIP3 OH269767 0.270 8.915 9.050 -1.0419 0.3591 0.5001 4398TIP3 H169768 0.252 8.826 9.080 -2.5941 -0.0007 -1.2842 4398TIP3 H269769 0.296 8.905 8.958 1.6542 1.5597 1.0319 4399TIP3 OH269770 2.435 6.288 8.580 0.3016 -0.2448 -0.1608 4399TIP3 H169771 2.367 6.267 8.515 -0.5713 1.4293 0.1486 4399TIP3 H269772 2.510 6.318 8.527 0.3429 -0.8630 -0.4600 4400TIP3 OH269773 10.701 9.277 9.590 0.5524 -0.2484 -0.0965 4400TIP3 H169774 10.682 9.265 9.684 -0.5691 0.3892 -0.2212 4400TIP3 H269775 10.699 9.189 9.554 -2.8189 -0.2872 -0.1595 4401TIP3 OH269776 3.075 9.063 1.507 0.1624 0.0532 0.8449 4401TIP3 H169777 3.145 8.998 1.512 3.1604 2.6830 -1.6503 4401TIP3 H269778 2.997 9.014 1.483 1.8853 -2.7438 0.5859 4402TIP3 OH269779 10.220 6.205 11.339 0.1419 -0.6435 0.3078 4402TIP3 H169780 10.174 6.217 11.256 1.5365 -0.4856 -0.4844 4402TIP3 H269781 10.151 6.199 11.405 -0.9804 -0.2894 -0.8028 4403TIP3 OH269782 0.649 7.285 8.100 -0.6970 -0.1115 0.7069 4403TIP3 H169783 0.706 7.270 8.025 -0.6347 0.5417 0.6188 4403TIP3 H269784 0.709 7.310 8.171 -0.9982 3.2903 -0.0720 4404TIP3 OH269785 1.183 7.868 12.803 -0.2312 0.2361 -0.1170 4404TIP3 H169786 1.278 7.855 12.808 -0.4247 -0.8189 2.0280 4404TIP3 H269787 1.147 7.779 12.806 -1.3067 0.6639 0.0656 4405TIP3 OH269788 8.217 6.571 12.000 -0.1197 0.3050 0.0548 4405TIP3 H169789 8.193 6.617 11.920 -0.8432 1.1979 0.7585 4405TIP3 H269790 8.299 6.527 11.979 -0.2341 0.6169 -1.1331 4406TIP3 OH269791 0.225 10.582 10.221 -0.5281 0.1951 -0.0864 4406TIP3 H169792 0.208 10.639 10.146 -0.9397 -1.5596 -1.4039 4406TIP3 H269793 0.240 10.642 10.294 -2.4865 1.9758 -1.0222 4407TIP3 OH269794 9.445 5.244 12.604 0.5743 0.4547 0.5138 4407TIP3 H169795 9.464 5.277 12.691 0.4763 0.8664 0.3806 4407TIP3 H269796 9.530 5.235 12.562 0.6913 -0.5831 0.9476 4408TIP3 OH269797 8.051 10.032 8.446 0.0274 -0.2264 -0.2960 4408TIP3 H169798 7.987 10.055 8.378 1.5737 0.4013 -1.6085 4408TIP3 H269799 8.034 10.095 8.516 1.0962 2.0187 -1.8915 4409TIP3 OH269800 8.729 3.567 11.809 -0.3170 0.5095 -0.3783 4409TIP3 H169801 8.820 3.584 11.783 0.4976 -1.1857 1.1153 4409TIP3 H269802 8.701 3.647 11.852 1.4138 0.2299 1.4422 4410TIP3 OH269803 4.154 6.703 9.475 0.7145 -0.0720 0.2412 4410TIP3 H169804 4.213 6.767 9.514 0.1472 0.9349 -0.5149 4410TIP3 H269805 4.124 6.744 9.393 1.0200 -1.6574 -0.7027 4411TIP3 OH269806 3.361 8.275 2.439 -0.0781 -0.5245 0.0979 4411TIP3 H169807 3.366 8.180 2.446 0.2040 -0.6364 -1.2930 4411TIP3 H269808 3.280 8.298 2.485 -0.7852 -1.5772 -0.5675 4412TIP3 OH269809 7.886 10.151 11.402 0.3400 0.1658 -0.2004 4412TIP3 H169810 7.951 10.094 11.444 2.2373 0.2144 -2.8213 4412TIP3 H269811 7.837 10.189 11.475 2.3436 -0.9513 1.8551 4413TIP3 OH269812 9.519 2.883 11.089 0.1523 0.0628 -0.2199 4413TIP3 H169813 9.578 2.923 11.153 1.2140 0.9801 -1.6919 4413TIP3 H269814 9.494 2.799 11.127 0.5391 0.6911 1.4886 4414TIP3 OH269815 10.406 6.360 9.183 0.3115 -0.5272 0.6465 4414TIP3 H169816 10.425 6.306 9.260 -0.6523 0.1552 1.3880 4414TIP3 H269817 10.382 6.297 9.115 -1.6467 -1.0554 1.7433 4415TIP3 OH269818 9.684 1.686 1.497 0.5673 -0.0319 0.4679 4415TIP3 H169819 9.624 1.617 1.527 -0.6514 0.7427 -0.1061 4415TIP3 H269820 9.673 1.756 1.561 2.8767 -0.8517 1.8769 4416TIP3 OH269821 8.009 2.728 13.061 0.2735 0.1193 -0.0135 4416TIP3 H169822 7.916 2.712 13.079 0.0451 1.1625 -0.1984 4416TIP3 H269823 8.009 2.802 13.002 1.1767 -0.8558 -1.2801 4417TIP3 OH269824 0.670 3.268 3.725 -0.2690 -0.8223 0.0523 4417TIP3 H169825 0.605 3.336 3.744 1.6013 0.8068 1.0865 4417TIP3 H269826 0.673 3.214 3.803 -0.6225 -1.1087 -0.1323 4418TIP3 OH269827 1.601 6.778 10.258 0.1840 -0.1306 -0.3942 4418TIP3 H169828 1.520 6.784 10.308 0.7945 -1.8079 0.8826 4418TIP3 H269829 1.577 6.733 10.177 0.2510 -3.2844 1.2038 4419TIP3 OH269830 5.279 5.409 10.936 0.3433 -0.2068 -0.0668 4419TIP3 H169831 5.275 5.378 11.027 0.0597 0.9422 0.3296 4419TIP3 H269832 5.202 5.465 10.927 1.7391 1.8108 -0.1821 4420TIP3 OH269833 1.103 5.901 1.977 -0.1517 -0.9016 0.3820 4420TIP3 H169834 1.171 5.870 1.918 -0.6311 -0.2952 -0.5230 4420TIP3 H269835 1.060 5.821 2.008 2.2781 -1.4192 2.6562 4421TIP3 OH269836 11.383 0.261 11.754 -0.0805 0.2494 0.2652 4421TIP3 H169837 11.409 0.298 11.669 -2.2920 -0.0313 -0.6093 4421TIP3 H269838 11.296 0.224 11.738 0.8752 -3.0129 1.7639 4422TIP3 OH269839 0.857 7.582 9.274 0.2492 0.0726 -0.2566 4422TIP3 H169840 0.795 7.653 9.255 0.0320 -0.1235 -0.2750 4422TIP3 H269841 0.805 7.514 9.315 0.7172 0.4840 1.0741 4423TIP3 OH269842 5.114 4.091 9.509 0.1165 0.0245 -0.3389 4423TIP3 H169843 5.181 4.023 9.519 -1.0545 -1.0092 1.0463 4423TIP3 H269844 5.037 4.043 9.477 -0.7165 0.6800 0.6103 4424TIP3 OH269845 0.924 8.026 8.449 -0.3274 -0.0090 -0.2306 4424TIP3 H169846 0.878 8.109 8.458 -0.1147 0.1752 -0.8114 4424TIP3 H269847 1.016 8.049 8.441 -0.2753 -0.2908 -0.4922 4425TIP3 OH269848 10.979 11.367 9.585 0.4013 -0.1664 -0.3377 4425TIP3 H169849 10.938 11.312 9.519 -0.4650 1.2796 -1.0486 4425TIP3 H269850 11.070 11.376 9.556 0.5445 -1.1510 -0.2348 4426TIP3 OH269851 8.615 10.207 10.669 0.0810 0.0097 0.2197 4426TIP3 H169852 8.633 10.158 10.589 0.1023 1.8020 -0.9415 4426TIP3 H269853 8.562 10.282 10.639 -0.4575 0.3770 1.9874 4427TIP3 OH269854 10.935 7.456 9.743 0.6225 -0.1998 -0.5707 4427TIP3 H169855 10.962 7.456 9.835 -0.3108 0.9252 -0.2690 4427TIP3 H269856 11.015 7.474 9.694 0.6544 2.2812 0.2422 4428TIP3 OH269857 0.520 4.990 10.830 -0.9467 -0.6144 0.3612 4428TIP3 H169858 0.435 4.970 10.870 0.0784 -0.5802 2.7456 4428TIP3 H269859 0.539 4.913 10.776 -2.9249 -0.1576 -1.0863 4429TIP3 OH269860 8.610 4.025 10.009 1.0483 -0.3974 0.1628 4429TIP3 H169861 8.625 4.003 9.917 2.0510 -2.6722 0.8005 4429TIP3 H269862 8.654 4.110 10.021 -1.0937 1.1524 -1.9254 4430TIP3 OH269863 2.310 6.758 9.980 0.1072 -0.3822 0.1739 4430TIP3 H169864 2.265 6.737 9.898 -0.0045 -0.8652 0.3555 4430TIP3 H269865 2.398 6.784 9.953 -0.2852 0.6241 -0.1869 4431TIP3 OH269866 2.565 3.814 10.703 0.9009 0.2224 0.2274 4431TIP3 H169867 2.581 3.909 10.707 -0.0903 0.6718 -3.0694 4431TIP3 H269868 2.482 3.801 10.747 0.5783 1.0700 -0.1119 4432TIP3 OH269869 5.526 1.869 12.962 0.1083 -0.5244 0.2886 4432TIP3 H169870 5.618 1.857 12.937 0.8320 0.3830 2.2886 4432TIP3 H269871 5.491 1.929 12.896 1.8165 1.4909 1.0943 4433TIP3 OH269872 8.967 10.174 12.386 0.0880 -0.2733 0.0898 4433TIP3 H169873 8.922 10.255 12.407 1.4008 -0.1984 3.1577 4433TIP3 H269874 8.993 10.138 12.471 3.4219 -1.6430 -1.3297 4434TIP3 OH269875 2.402 6.589 4.236 -0.0114 0.1407 -0.5147 4434TIP3 H169876 2.347 6.532 4.291 -2.5400 1.8741 -1.0813 4434TIP3 H269877 2.471 6.620 4.295 0.8633 -2.6188 0.0636 4435TIP3 OH269878 4.857 7.219 11.605 0.3909 0.1097 0.2021 4435TIP3 H169879 4.883 7.306 11.574 0.3846 -0.5322 -1.7447 4435TIP3 H269880 4.937 7.166 11.598 -0.1618 -0.6166 -0.9924 4436TIP3 OH269881 1.859 5.171 9.100 -0.3732 -0.4442 0.1582 4436TIP3 H169882 1.896 5.222 9.029 -0.7340 -0.2465 0.1096 4436TIP3 H269883 1.777 5.216 9.122 -1.3647 -1.7121 -0.7581 4437TIP3 OH269884 5.593 3.615 12.597 -0.5576 -0.1154 -0.8051 4437TIP3 H169885 5.624 3.685 12.655 -0.2991 -1.0135 0.1834 4437TIP3 H269886 5.568 3.659 12.516 -1.7771 1.2988 0.3015 4438TIP3 OH269887 10.784 3.150 13.574 -0.1944 0.1324 -0.1338 4438TIP3 H169888 10.810 3.120 13.661 1.0403 -2.0547 -1.1633 4438TIP3 H269889 10.858 3.128 13.518 -1.2920 0.7117 -1.8945 4439TIP3 OH269890 5.500 1.322 12.632 -0.0487 -0.3035 -0.6877 4439TIP3 H169891 5.568 1.387 12.614 -1.6121 1.1955 -1.5499 4439TIP3 H269892 5.476 1.339 12.724 0.3526 -0.4621 -0.5510 4440TIP3 OH269893 6.724 0.517 13.570 -0.1524 -0.0897 -0.3315 4440TIP3 H169894 6.679 0.441 13.607 -0.8170 0.5285 0.1629 4440TIP3 H269895 6.653 0.575 13.541 0.2788 1.2814 1.2076 4441TIP3 OH269896 3.435 0.672 12.891 -0.2603 -0.8058 0.1382 4441TIP3 H169897 3.495 0.652 12.819 -0.3226 -0.2643 -0.0711 4441TIP3 H269898 3.414 0.587 12.929 2.5692 -0.8657 1.8272 4442TIP3 OH269899 0.676 3.144 11.080 0.4736 -0.6579 0.1834 4442TIP3 H169900 0.729 3.175 11.153 0.3754 0.0002 -0.0189 4442TIP3 H269901 0.650 3.055 11.105 -0.2512 -0.1522 1.3286 4443TIP3 OH269902 0.560 4.449 10.291 0.1560 0.0966 0.7571 4443TIP3 H169903 0.473 4.490 10.288 0.0495 -0.1393 -1.3852 4443TIP3 H269904 0.612 4.507 10.346 -1.4521 -0.0247 2.5239 4444TIP3 OH269905 5.666 5.869 8.527 0.0251 0.3247 -0.5405 4444TIP3 H169906 5.719 5.948 8.537 1.0282 -0.5611 2.4953 4444TIP3 H269907 5.728 5.797 8.535 -1.4345 -0.8241 5.1050 4445TIP3 OH269908 11.357 1.159 0.695 0.6244 -0.0059 0.5131 4445TIP3 H169909 11.268 1.177 0.663 0.2973 2.0481 2.3095 4445TIP3 H269910 11.348 1.078 0.745 0.6938 -2.0222 -2.4475 4446TIP3 OH269911 6.136 7.106 10.305 -0.4100 0.5854 0.6467 4446TIP3 H169912 6.218 7.155 10.303 -0.7758 1.2132 0.8170 4446TIP3 H269913 6.074 7.164 10.351 -1.0632 0.2978 0.1469 4447TIP3 OH269914 11.561 4.715 13.067 -0.0172 0.3596 -0.1661 4447TIP3 H169915 11.508 4.697 12.990 0.1398 0.6951 -0.3558 4447TIP3 H269916 11.649 4.687 13.042 -0.3775 -1.6793 0.6961 4448TIP3 OH269917 9.238 4.313 11.805 -0.1945 -0.3102 0.3271 4448TIP3 H169918 9.173 4.345 11.867 -1.4244 -3.3191 0.7918 4448TIP3 H269919 9.198 4.325 11.719 -1.1437 -1.5311 0.5697 4449TIP3 OH269920 9.673 9.183 2.335 0.2569 -0.2465 -0.0835 4449TIP3 H169921 9.686 9.220 2.422 -1.6553 1.1561 -0.3460 4449TIP3 H269922 9.611 9.111 2.348 -0.3416 0.2179 -0.3214 4450TIP3 OH269923 1.956 2.499 9.342 0.3659 -0.5960 0.0066 4450TIP3 H169924 1.973 2.451 9.262 -1.8110 -0.6584 -0.4731 4450TIP3 H269925 2.031 2.557 9.352 1.5602 -1.8963 -1.0416 4451TIP3 OH269926 9.251 5.450 1.976 -0.6031 0.1803 0.2919 4451TIP3 H169927 9.177 5.498 1.940 0.2425 0.6507 -0.8892 4451TIP3 H269928 9.218 5.361 1.988 -1.3278 0.3574 -0.3307 4452TIP3 OH269929 7.309 6.233 9.941 -0.3311 -0.1686 0.1266 4452TIP3 H169930 7.305 6.198 10.030 0.6204 0.9839 0.6542 4452TIP3 H269931 7.237 6.295 9.937 0.5413 0.9158 0.6406 4453TIP3 OH269932 2.958 8.423 10.741 0.5006 -0.1983 0.4675 4453TIP3 H169933 2.950 8.509 10.700 -0.0288 -0.9504 -1.1062 4453TIP3 H269934 2.979 8.364 10.668 0.0381 -1.5320 1.3693 4454TIP3 OH269935 10.417 5.634 13.323 0.4811 0.1112 0.1565 4454TIP3 H169936 10.473 5.634 13.400 0.3436 -0.7194 0.2699 4454TIP3 H269937 10.387 5.543 13.315 -3.2477 1.0036 1.8566 4455TIP3 OH269938 0.541 2.131 1.202 -0.9798 -0.2932 0.1111 4455TIP3 H169939 0.469 2.184 1.168 -0.2929 0.7910 0.2958 4455TIP3 H269940 0.594 2.111 1.124 -0.4211 0.6016 0.2451 4456TIP3 OH269941 11.418 2.546 9.752 0.0928 0.1158 0.3417 4456TIP3 H169942 11.340 2.578 9.797 -0.5189 -1.2034 0.2558 4456TIP3 H269943 11.470 2.625 9.736 -1.3002 1.0517 0.2266 4457TIP3 OH269944 1.793 6.253 10.887 -0.5248 0.1214 0.0285 4457TIP3 H169945 1.710 6.282 10.925 0.4702 2.9923 0.2269 4457TIP3 H269946 1.776 6.249 10.793 -1.4815 -1.6683 0.2283 4458TIP3 OH269947 5.380 7.486 9.538 0.0040 0.3627 -0.2805 4458TIP3 H169948 5.447 7.422 9.565 1.7220 1.7527 -1.0660 4458TIP3 H269949 5.319 7.435 9.485 -0.3710 -1.2411 1.5986 4459TIP3 OH269950 2.390 6.879 0.074 0.4472 -0.1222 0.4019 4459TIP3 H169951 2.384 6.975 0.075 1.5552 -0.0375 0.2684 4459TIP3 H269952 2.454 6.859 0.143 -0.0949 -0.8020 0.7228 4460TIP3 OH269953 2.371 0.684 9.283 0.1249 -0.4133 -0.5104 4460TIP3 H169954 2.382 0.779 9.274 -0.8484 -0.2336 0.1374 4460TIP3 H269955 2.354 0.653 9.194 -2.4728 0.4241 -0.3630 4461TIP3 OH269956 2.156 1.551 12.750 0.0587 -0.2895 -0.0848 4461TIP3 H169957 2.137 1.473 12.698 1.6298 -1.1293 0.5259 4461TIP3 H269958 2.085 1.612 12.728 -0.5773 -1.4434 -1.4533 4462TIP3 OH269959 10.937 8.904 10.689 -0.3508 0.2713 -0.2380 4462TIP3 H169960 10.942 8.960 10.767 -1.7448 0.6159 -0.3667 4462TIP3 H269961 10.965 8.818 10.720 1.7790 0.9895 -0.0281 4463TIP3 OH269962 10.669 6.230 0.101 -0.1850 0.0429 -0.3609 4463TIP3 H169963 10.660 6.321 0.129 -1.2729 -0.2759 0.3886 4463TIP3 H269964 10.592 6.186 0.137 0.8800 -1.4203 0.2391 4464TIP3 OH269965 0.315 4.292 10.992 0.3790 -0.0592 0.0572 4464TIP3 H169966 0.364 4.368 11.024 1.6875 -0.9207 0.1518 4464TIP3 H269967 0.372 4.217 11.009 0.1722 -0.8054 -2.1963 4465TIP3 OH269968 10.437 4.458 11.180 0.2454 -0.0557 0.2314 4465TIP3 H169969 10.428 4.537 11.233 0.3186 0.5632 -0.6594 4465TIP3 H269970 10.486 4.486 11.103 3.3228 -1.7045 1.4350 4466TIP3 OH269971 5.267 10.953 4.568 0.0695 0.1872 0.3928 4466TIP3 H169972 5.207 10.889 4.530 0.5238 -0.9973 1.6021 4466TIP3 H269973 5.280 11.018 4.499 -1.9783 0.0699 -0.1672 4467TIP3 OH269974 8.254 7.217 10.149 0.2472 -0.3981 -0.6697 4467TIP3 H169975 8.264 7.249 10.238 2.1762 0.2677 -1.0749 4467TIP3 H269976 8.198 7.283 10.106 -0.7056 -0.7366 0.0154 4468TIP3 OH269977 1.833 7.317 8.577 0.5223 -0.0910 0.3098 4468TIP3 H169978 1.769 7.328 8.507 0.5735 -0.2680 0.2359 4468TIP3 H269979 1.885 7.241 8.551 2.0356 1.2103 -0.6106 4469TIP3 OH269980 2.951 7.264 10.923 -0.3329 0.0809 -0.2864 4469TIP3 H169981 2.906 7.319 10.988 0.1359 0.2827 -0.1314 4469TIP3 H269982 2.881 7.234 10.865 -0.7742 -0.1969 0.3778 4470TIP3 OH269983 5.531 3.860 13.365 -0.0720 -0.5552 0.1618 4470TIP3 H169984 5.542 3.881 13.458 0.6839 -1.5417 0.3189 4470TIP3 H269985 5.621 3.858 13.331 -0.4187 1.3629 -0.9724 4471TIP3 OH269986 6.464 0.713 11.932 -0.2849 -0.0812 -0.2071 4471TIP3 H169987 6.512 0.715 11.849 0.1012 -1.1980 -0.0148 4471TIP3 H269988 6.528 0.740 11.998 -0.3375 -0.1099 -0.1445 4472TIP3 OH269989 10.509 3.401 0.922 0.1739 0.3314 -0.7910 4472TIP3 H169990 10.547 3.451 0.849 1.4281 -0.6509 -0.8373 4472TIP3 H269991 10.485 3.317 0.884 -1.7385 0.7641 -0.6622 4473TIP3 OH269992 9.000 10.374 11.538 -0.5885 -0.3043 -1.5705 4473TIP3 H169993 9.003 10.304 11.473 1.6455 -1.1124 -0.6867 4473TIP3 H269994 9.090 10.384 11.567 -1.4865 -0.1153 1.5287 4474TIP3 OH269995 0.385 4.979 1.605 0.8885 0.0621 0.0596 4474TIP3 H169996 0.450 5.016 1.546 1.4476 -1.4247 -0.3117 4474TIP3 H269997 0.346 4.907 1.555 0.0381 -0.0348 0.8335 4475TIP3 OH269998 8.525 0.095 10.677 -0.1169 0.7556 -0.2844 4475TIP3 H169999 8.561 0.013 10.641 1.0894 -0.2738 2.9145 4475TIP3 H270000 8.550 0.162 10.613 2.0156 -0.8778 -1.2900 4476TIP3 OH270001 2.069 8.222 11.933 -0.1509 -0.3210 0.3387 4476TIP3 H170002 2.110 8.290 11.880 -0.7989 -0.6486 -0.6010 4476TIP3 H270003 2.136 8.198 11.998 -0.0989 1.5826 1.0487 4477TIP3 OH270004 0.395 0.639 11.769 0.4969 -0.2058 -0.3908 4477TIP3 H170005 0.323 0.641 11.832 -0.3913 -0.0445 -1.3868 4477TIP3 H270006 0.463 0.587 11.813 -0.2291 -0.3968 0.5531 4478TIP3 OH270007 0.087 6.360 3.121 -0.0931 0.2532 0.1772 4478TIP3 H170008 0.104 6.339 3.212 -0.9892 -1.4228 -0.0200 4478TIP3 H270009 0.132 6.444 3.107 0.0949 0.5072 2.1166 4479TIP3 OH270010 9.776 1.649 2.113 -0.7620 0.1684 0.4105 4479TIP3 H170011 9.691 1.680 2.144 -0.2862 0.2719 1.6740 4479TIP3 H270012 9.786 1.563 2.152 -0.4714 -0.0326 -0.0934 4480TIP3 OH270013 5.164 0.542 12.191 -0.2631 -0.1075 -0.6881 4480TIP3 H170014 5.100 0.599 12.149 -0.4404 -0.3694 -0.7752 4480TIP3 H270015 5.245 0.593 12.191 -0.5387 0.3372 -0.3169 4481TIP3 OH270016 4.371 10.589 9.509 0.2890 0.3067 0.0469 4481TIP3 H170017 4.348 10.681 9.499 -0.5286 0.1736 0.6064 4481TIP3 H270018 4.418 10.585 9.592 -1.7007 -0.0967 1.2387 4482TIP3 OH270019 2.896 10.628 11.577 -0.1965 0.4216 0.0349 4482TIP3 H170020 2.858 10.702 11.531 0.9829 0.6491 -0.6254 4482TIP3 H270021 2.889 10.650 11.670 -0.4762 1.0393 -0.1304 4483TIP3 OH270022 3.199 9.673 12.663 0.2189 0.1155 0.0368 4483TIP3 H170023 3.134 9.733 12.700 -2.3376 -0.5582 -2.8750 4483TIP3 H270024 3.254 9.728 12.608 -0.1425 0.2277 -0.2169 4484TIP3 OH270025 10.695 1.405 11.269 -0.5187 0.0873 -0.6162 4484TIP3 H170026 10.709 1.346 11.196 0.4344 -0.6962 0.1836 4484TIP3 H270027 10.753 1.479 11.252 1.0663 -0.9086 0.2072 4485TIP3 OH270028 4.399 10.677 8.854 -0.0680 -0.2458 0.4267 4485TIP3 H170029 4.380 10.599 8.803 1.5907 -0.0275 -0.6003 4485TIP3 H270030 4.339 10.743 8.819 0.3037 -0.3908 -0.5140 4486TIP3 OH270031 -0.003 0.773 1.105 -0.4476 0.3053 -0.1263 4486TIP3 H170032 0.057 0.737 1.039 0.8284 -0.2710 1.2823 4486TIP3 H270033 0.055 0.809 1.172 -1.5614 -2.0914 2.3140 4487TIP3 OH270034 7.404 0.471 10.938 -0.1825 0.1220 0.0670 4487TIP3 H170035 7.406 0.441 10.848 -0.5215 2.9761 -0.9914 4487TIP3 H270036 7.311 0.468 10.963 -0.2196 0.3066 -0.0474 4488TIP3 OH270037 9.642 2.143 12.748 0.0780 -0.7421 0.0431 4488TIP3 H170038 9.616 2.211 12.809 0.9419 0.1242 -0.5230 4488TIP3 H270039 9.561 2.097 12.726 -0.5994 0.4195 0.0660 4489TIP3 OH270040 1.115 8.035 9.768 0.2429 0.4464 0.1689 4489TIP3 H170041 1.050 8.069 9.706 0.8950 0.8891 -0.2901 4489TIP3 H270042 1.117 8.100 9.839 0.8937 0.9684 -0.3079 4490TIP3 OH270043 3.036 8.659 0.730 -0.1374 0.6399 0.1440 4490TIP3 H170044 3.064 8.747 0.753 0.6769 0.3871 0.1557 4490TIP3 H270045 3.110 8.603 0.754 0.2917 0.2142 -1.9440 4491TIP3 OH270046 7.060 0.381 1.638 0.2128 -0.0795 -0.1477 4491TIP3 H170047 7.081 0.469 1.607 -0.1435 0.1107 0.1504 4491TIP3 H270048 7.089 0.380 1.729 0.6187 -0.4160 -0.2743 4492TIP3 OH270049 10.947 8.294 1.695 0.1792 -0.6732 -0.8193 4492TIP3 H170050 10.982 8.352 1.628 1.5156 0.7663 1.0390 4492TIP3 H270051 10.888 8.349 1.747 -0.6398 -1.6937 -0.6166 4493TIP3 OH270052 10.310 10.935 10.836 0.3177 0.1220 -0.0068 4493TIP3 H170053 10.333 11.026 10.853 4.1416 -0.4803 -0.8683 4493TIP3 H270054 10.311 10.928 10.740 0.2656 -0.8619 0.0586 4494TIP3 OH270055 5.894 6.329 10.904 0.1790 0.3044 0.5086 4494TIP3 H170056 5.815 6.380 10.890 0.1063 0.1237 0.2586 4494TIP3 H270057 5.862 6.243 10.933 0.2116 -0.3234 -1.2326 4495TIP3 OH270058 5.316 3.772 11.407 0.4687 0.0619 0.7454 4495TIP3 H170059 5.410 3.758 11.402 0.2863 -1.0931 0.3454 4495TIP3 H270060 5.278 3.684 11.407 -0.8455 0.3588 -3.7394 4496TIP3 OH270061 0.728 3.119 11.360 0.0930 0.0017 -0.2675 4496TIP3 H170062 0.712 3.103 11.453 -0.4977 0.6683 -0.2508 4496TIP3 H270063 0.641 3.131 11.322 0.3079 -0.6000 -0.9780 4497TIP3 OH270064 0.091 3.372 3.259 -0.1957 0.0041 -0.3444 4497TIP3 H170065 0.119 3.292 3.215 -1.4750 -0.3424 -0.5777 4497TIP3 H270066 0.048 3.423 3.190 0.8935 1.0518 -0.2742 4498TIP3 OH270067 10.609 6.047 12.679 0.4005 -0.0747 0.4828 4498TIP3 H170068 10.631 6.004 12.762 0.0337 2.1320 1.8214 4498TIP3 H270069 10.691 6.089 12.652 0.6127 -1.0869 -0.5077 4499TIP3 OH270070 0.277 7.170 9.593 0.0663 -0.4792 0.2805 4499TIP3 H170071 0.319 7.084 9.594 0.7544 -0.1707 2.4615 4499TIP3 H270072 0.349 7.232 9.597 -0.4846 0.1572 0.5728 4500TIP3 OH270073 9.370 1.439 12.606 0.3987 0.2974 0.0962 4500TIP3 H170074 9.447 1.496 12.611 -0.6430 1.9389 -1.4636 4500TIP3 H270075 9.407 1.351 12.592 2.0140 0.6685 1.5936 4501TIP3 OH270076 3.232 10.385 10.768 -0.0006 0.1119 -0.7227 4501TIP3 H170077 3.153 10.365 10.818 1.4275 -2.4509 0.7392 4501TIP3 H270078 3.258 10.472 10.799 -1.1737 0.1370 0.2642 4502TIP3 OH270079 7.354 3.125 11.306 -0.1711 -0.6619 0.3349 4502TIP3 H170080 7.446 3.126 11.332 0.5333 2.8180 -1.6890 4502TIP3 H270081 7.306 3.126 11.389 1.6172 -1.5000 1.4355 4503TIP3 OH270082 6.081 3.318 11.066 0.3279 -0.3532 0.1748 4503TIP3 H170083 6.066 3.277 10.980 1.1034 0.5278 -0.4058 4503TIP3 H270084 6.024 3.395 11.065 2.2911 1.1879 -0.7129 4504TIP3 OH270085 7.019 9.320 9.060 -0.1355 0.2589 0.4214 4504TIP3 H170086 6.988 9.277 8.980 -0.3911 0.5501 0.3645 4504TIP3 H270087 6.941 9.327 9.115 0.2186 -0.8456 1.1162 4505TIP3 OH270088 7.432 10.837 3.106 -0.0174 -0.4503 -0.4002 4505TIP3 H170089 7.500 10.777 3.076 0.5936 -0.6452 1.2667 4505TIP3 H270090 7.409 10.805 3.193 0.0176 1.4574 0.3634 4506TIP3 OH270091 2.501 7.763 11.648 -0.2317 0.3017 0.6213 4506TIP3 H170092 2.518 7.741 11.556 -0.1817 2.9926 -0.1167 4506TIP3 H270093 2.586 7.785 11.684 -0.4803 1.2247 0.6828 4507TIP3 OH270094 7.355 5.405 10.463 0.0167 -0.2469 0.1420 4507TIP3 H170095 7.316 5.448 10.539 0.8039 0.9200 -0.0900 4507TIP3 H270096 7.449 5.402 10.483 0.6264 2.3733 -1.8016 4508TIP3 OH270097 8.719 0.438 9.300 0.6159 -0.1310 -0.1386 4508TIP3 H170098 8.728 0.360 9.247 -1.6880 0.0603 -0.9369 4508TIP3 H270099 8.790 0.495 9.272 -0.5448 0.0033 -3.1867 4509TIP3 OH270100 4.256 8.436 10.317 -0.3252 -0.1156 -0.0381 4509TIP3 H170101 4.178 8.387 10.343 -0.6228 0.2228 -0.2774 4509TIP3 H270102 4.225 8.497 10.250 0.4589 -1.1816 -1.4302 4510TIP3 OH270103 3.598 4.733 9.946 0.6576 -0.3398 -0.2328 4510TIP3 H170104 3.642 4.818 9.948 2.0357 -1.0380 1.2318 4510TIP3 H270105 3.665 4.670 9.975 -1.2459 -1.4563 2.1527 4511TIP3 OH270106 1.462 11.164 13.320 -0.2244 -0.3925 -0.2988 4511TIP3 H170107 1.508 11.235 13.365 0.8833 -1.1663 -0.1498 4511TIP3 H270108 1.516 11.145 13.243 -0.2149 -1.3891 -0.0692 4512TIP3 OH270109 0.170 7.208 12.215 0.0667 -0.0421 -0.5680 4512TIP3 H170110 0.250 7.163 12.243 0.2038 0.9566 0.7712 4512TIP3 H270111 0.163 7.282 12.276 -2.1337 -0.3853 -0.3522 4513TIP3 OH270112 3.719 3.745 11.345 0.5526 0.3817 0.1575 4513TIP3 H170113 3.675 3.765 11.262 1.1122 0.3686 -0.1503 4513TIP3 H270114 3.650 3.747 11.411 0.2734 1.4606 -0.1499 4514TIP3 OH270115 9.299 2.283 12.293 -0.6345 -0.5170 -0.5316 4514TIP3 H170116 9.220 2.306 12.343 -0.4452 -0.7493 -0.1289 4514TIP3 H270117 9.294 2.338 12.215 -0.7790 0.0687 -0.1168 4515TIP3 OH270118 8.014 3.799 11.503 0.0928 0.3936 0.6260 4515TIP3 H170119 7.973 3.885 11.517 1.4064 1.2363 -0.5296 4515TIP3 H270120 8.107 3.814 11.519 0.1058 -1.3818 2.7109 4516TIP3 OH270121 8.374 4.757 12.291 -0.5200 0.1967 -0.3892 4516TIP3 H170122 8.387 4.753 12.196 -0.0780 -1.5925 -0.2878 4516TIP3 H270123 8.406 4.673 12.324 -1.7988 0.2716 1.2129 4517TIP3 OH270124 3.239 1.954 11.982 0.2025 -0.1363 0.3358 4517TIP3 H170125 3.249 1.860 11.963 0.4571 0.1573 -1.0913 4517TIP3 H270126 3.298 1.997 11.921 -3.7009 1.2319 -2.9091 4518TIP3 OH270127 2.471 11.174 1.808 -0.0369 0.1950 -0.1778 4518TIP3 H170128 2.429 11.131 1.734 -1.0113 -1.1132 1.0824 4518TIP3 H270129 2.406 11.237 1.840 -0.2209 -0.3188 0.4758 4519TIP3 OH270130 11.603 9.649 8.524 0.6494 0.7084 -0.3536 4519TIP3 H170131 11.564 9.665 8.438 2.6624 0.6234 -1.3451 4519TIP3 H270132 11.593 9.732 8.570 -0.6241 0.6987 -0.5624 4520TIP3 OH270133 0.674 3.515 2.772 -0.1575 -0.5047 0.0432 4520TIP3 H170134 0.606 3.556 2.718 0.0202 -0.6072 -0.2563 4520TIP3 H270135 0.717 3.588 2.816 -0.9921 -0.4822 0.8686 4521TIP3 OH270136 2.840 0.903 11.172 -0.2298 0.3228 -0.0120 4521TIP3 H170137 2.821 0.920 11.080 -0.3086 0.5787 0.0500 4521TIP3 H270138 2.930 0.871 11.173 -1.0281 -2.1875 -0.4527 4522TIP3 OH270139 1.640 5.499 10.102 0.8189 0.2236 -0.0664 4522TIP3 H170140 1.672 5.543 10.181 0.0130 3.0268 -1.1917 4522TIP3 H270141 1.547 5.519 10.099 0.5413 -1.0756 -1.0069 4523TIP3 OH270142 1.072 7.037 11.138 0.2717 -0.5559 0.2064 4523TIP3 H170143 1.070 7.123 11.096 0.5126 -0.6726 -0.0460 4523TIP3 H270144 1.165 7.014 11.140 0.3677 -0.1214 1.7018 4524TIP3 OH270145 2.695 0.658 0.384 -0.5653 0.4819 0.0014 4524TIP3 H170146 2.628 0.643 0.318 -0.5700 -0.6705 0.2504 4524TIP3 H270147 2.693 0.580 0.439 1.2431 0.2274 -0.2146 4525TIP3 OH270148 1.169 4.906 8.237 0.0200 0.3985 -0.0275 4525TIP3 H170149 1.203 4.920 8.148 2.3807 -0.5014 0.6441 4525TIP3 H270150 1.142 4.994 8.266 1.3030 1.1126 -0.8718 4526TIP3 OH270151 0.897 8.167 9.672 -0.0931 -0.0230 -0.0686 4526TIP3 H170152 0.826 8.231 9.668 0.1495 0.2683 0.2331 4526TIP3 H270153 0.884 8.123 9.756 -0.1919 -0.2959 -0.2250 4527TIP3 OH270154 1.388 2.323 10.483 0.0266 0.2795 0.0836 4527TIP3 H170155 1.345 2.302 10.400 -0.5121 -0.3362 0.5031 4527TIP3 H270156 1.363 2.413 10.501 0.3201 0.4846 -0.5257 4528TIP3 OH270157 10.466 7.517 8.697 0.1812 -1.1613 -0.0653 4528TIP3 H170158 10.406 7.561 8.637 1.3644 1.1532 0.3569 4528TIP3 H270159 10.513 7.455 8.642 -0.0466 -0.4042 -1.1481 4529TIP3 OH270160 8.092 3.600 12.886 -0.1692 0.2874 -0.3506 4529TIP3 H170161 8.044 3.541 12.942 0.6839 -1.0728 -0.9959 4529TIP3 H270162 8.177 3.611 12.929 -0.7010 1.9928 0.3495 4530TIP3 OH270163 4.285 7.083 9.497 -0.7374 -0.1501 -0.0249 4530TIP3 H170164 4.230 7.025 9.443 -0.5655 1.1185 -1.6392 4530TIP3 H270165 4.293 7.163 9.445 2.2708 -0.1181 0.3502 4531TIP3 OH270166 5.689 6.194 1.088 -0.0528 -0.2868 0.2819 4531TIP3 H170167 5.783 6.197 1.104 0.2348 0.7863 -1.4177 4531TIP3 H270168 5.680 6.206 0.994 -1.8572 -1.4436 0.2627 4532TIP3 OH270169 5.075 11.200 10.058 -0.4433 -0.0678 0.2621 4532TIP3 H170170 5.092 11.289 10.086 1.1704 0.7268 -2.8168 4532TIP3 H270171 5.138 11.146 10.107 0.1176 0.7833 0.4905 4533TIP3 OH270172 4.060 3.095 9.384 -0.0350 0.2842 0.0209 4533TIP3 H170173 3.980 3.119 9.338 0.5695 3.2790 0.2742 4533TIP3 H270174 4.037 3.100 9.477 -0.1446 -1.3034 0.0919 4534TIP3 OH270175 10.803 5.652 11.244 -0.3154 -0.4539 0.0269 4534TIP3 H170176 10.773 5.741 11.264 1.0490 -0.0700 0.4624 4534TIP3 H270177 10.898 5.656 11.254 -0.1057 -1.6444 -1.2356 4535TIP3 OH270178 3.643 10.363 13.472 -0.0557 -0.1200 -0.3509 4535TIP3 H170179 3.627 10.452 13.504 0.4059 -1.5146 4.5628 4535TIP3 H270180 3.736 10.361 13.451 -0.0392 0.4773 -0.3582 4536TIP3 OH270181 1.575 5.205 9.187 0.2478 -0.5312 0.4205 4536TIP3 H170182 1.489 5.246 9.180 -0.2214 -1.6934 -1.3813 4536TIP3 H270183 1.609 5.234 9.272 -1.7368 0.2697 0.9963 4537TIP3 OH270184 0.723 7.592 12.006 0.4299 -0.3930 0.9321 4537TIP3 H170185 0.679 7.576 12.089 0.9939 1.4860 1.6352 4537TIP3 H270186 0.675 7.538 11.943 -0.4315 -1.3283 2.3412 4538TIP3 OH270187 1.693 2.124 12.317 -0.2003 0.0986 -0.0013 4538TIP3 H170188 1.703 2.103 12.224 2.7027 -2.1828 0.7009 4538TIP3 H270189 1.709 2.218 12.322 -0.6560 0.3169 -1.7966 4539TIP3 OH270190 5.251 3.354 12.175 0.5076 0.3591 0.4395 4539TIP3 H170191 5.215 3.318 12.095 -0.1448 1.8253 0.0432 4539TIP3 H270192 5.179 3.350 12.238 1.1406 -1.1805 1.1191 4540TIP3 OH270193 8.311 2.030 11.218 0.5792 -0.2861 -0.2980 4540TIP3 H170194 8.329 2.097 11.284 1.6840 -0.5060 -0.3504 4540TIP3 H270195 8.397 2.011 11.180 0.2174 -1.4514 -0.5562 4541TIP3 OH270196 4.809 7.559 10.475 0.3084 0.2266 -0.3186 4541TIP3 H170197 4.883 7.607 10.438 0.2402 -0.3668 -1.2615 4541TIP3 H270198 4.744 7.557 10.406 -0.1585 -0.1925 0.1204 4542TIP3 OH270199 3.715 6.621 9.479 0.2674 0.1957 -0.0955 4542TIP3 H170200 3.785 6.629 9.414 0.3802 1.7188 0.1743 4542TIP3 H270201 3.729 6.535 9.519 2.3527 0.7035 0.3624 4543TIP3 OH270202 4.442 5.876 9.605 0.4833 0.8524 -0.1699 4543TIP3 H170203 4.471 5.897 9.516 -0.4592 -0.1098 -0.7274 4543TIP3 H270204 4.388 5.951 9.630 -1.1337 0.1230 -1.3257 4544TIP3 OH270205 7.555 8.772 11.361 -0.2540 -0.2354 0.4864 4544TIP3 H170206 7.544 8.809 11.273 -0.7071 -0.7362 0.3232 4544TIP3 H270207 7.474 8.722 11.376 -0.0286 -0.4409 1.0475 4545TIP3 OH270208 9.284 4.504 0.403 -0.5485 -1.0282 0.0018 4545TIP3 H170209 9.302 4.443 0.474 0.3727 0.8304 1.4602 4545TIP3 H270210 9.205 4.551 0.430 2.0605 2.6395 2.0769 4546TIP3 OH270211 0.109 10.852 13.146 -0.1676 0.7211 0.0159 4546TIP3 H170212 0.053 10.922 13.177 -0.0454 0.6700 0.3605 4546TIP3 H270213 0.173 10.840 13.216 0.6363 1.1805 -0.6270 4547TIP3 OH270214 7.560 5.517 11.525 0.9831 0.0605 0.0281 4547TIP3 H170215 7.578 5.451 11.458 1.3443 -0.0332 0.2155 4547TIP3 H270216 7.637 5.516 11.581 0.7711 0.2855 0.3268 4548TIP3 OH270217 8.841 9.515 9.529 -0.2480 -0.2695 -0.2325 4548TIP3 H170218 8.930 9.501 9.497 -0.3057 1.1138 -1.0516 4548TIP3 H270219 8.808 9.426 9.544 0.5694 -0.8998 -1.8534 4549TIP3 OH270220 7.661 10.756 9.302 -0.1617 0.0658 -0.3409 4549TIP3 H170221 7.662 10.820 9.231 0.2732 0.1635 -0.2485 4549TIP3 H270222 7.578 10.709 9.291 -1.0850 1.4628 0.3405 4550TIP3 OH270223 0.028 4.576 8.631 0.4360 0.0632 0.0940 4550TIP3 H170224 0.097 4.524 8.672 1.5715 1.2018 -0.3099 4550TIP3 H270225 0.058 4.667 8.639 -0.9055 0.5670 -0.3013 4551TIP3 OH270226 10.981 8.268 9.734 0.0568 -0.0039 -0.7015 4551TIP3 H170227 11.066 8.270 9.778 -0.7336 -0.9114 0.9884 4551TIP3 H270228 10.940 8.187 9.764 -0.8868 -0.2602 -2.5388 4552TIP3 OH270229 3.849 11.591 1.299 -0.1579 -0.8611 -0.1060 4552TIP3 H170230 3.769 11.571 1.348 -0.3328 -0.2884 -0.1520 4552TIP3 H270231 3.818 11.627 1.216 0.1220 1.3776 0.6972 4553TIP3 OH270232 10.751 2.443 0.317 0.2029 -0.3076 0.1213 4553TIP3 H170233 10.809 2.463 0.243 1.0897 -0.8186 0.6672 4553TIP3 H270234 10.755 2.348 0.326 -0.8409 -0.3740 0.0922 4554TIP3 OH270235 4.538 4.521 13.165 0.8204 -0.4502 0.1259 4554TIP3 H170236 4.500 4.579 13.231 0.4398 -0.8991 0.3074 4554TIP3 H270237 4.534 4.433 13.205 -0.9865 -1.0068 -1.1227 4555TIP3 OH270238 5.752 3.713 9.979 -0.1223 0.0758 -0.5746 4555TIP3 H170239 5.693 3.675 9.914 -0.5207 -0.0784 -0.1362 4555TIP3 H270240 5.712 3.690 10.063 0.1683 0.6119 -0.2828 4556TIP3 OH270241 3.963 10.350 3.349 -0.2092 -0.3935 0.0690 4556TIP3 H170242 3.891 10.318 3.293 -0.1188 0.0484 -0.3100 4556TIP3 H270243 3.993 10.430 3.305 -1.2246 0.8892 1.6252 4557TIP3 OH270244 4.370 1.260 11.557 -0.0936 -0.9275 -0.7556 4557TIP3 H170245 4.357 1.324 11.628 -0.5486 -1.4537 -0.3501 4557TIP3 H270246 4.285 1.217 11.548 -0.2169 -0.4466 -2.0578 4558TIP3 OH270247 4.676 8.311 0.503 0.2145 1.2446 -0.5303 4558TIP3 H170248 4.641 8.328 0.416 -0.7168 0.9914 -0.2263 4558TIP3 H270249 4.728 8.388 0.524 1.4230 0.8054 -1.7607 4559TIP3 OH270250 4.458 7.250 11.150 0.0696 -0.0566 -0.3214 4559TIP3 H170251 4.505 7.296 11.220 -0.0606 -0.8036 0.2697 4559TIP3 H270252 4.482 7.158 11.161 -2.6463 -0.7096 0.9539 4560TIP3 OH270253 1.722 6.700 9.131 -0.0880 -0.3102 -0.2738 4560TIP3 H170254 1.653 6.724 9.069 -0.9714 -0.4018 0.6439 4560TIP3 H270255 1.779 6.776 9.135 -0.8059 0.2340 -0.1634 4561TIP3 OH270256 4.974 7.727 10.318 -0.1556 0.1322 -0.3075 4561TIP3 H170257 4.969 7.661 10.249 -0.2827 0.3110 -0.4698 4561TIP3 H270258 5.067 7.750 10.323 0.0042 -0.6083 0.2708 4562TIP3 OH270259 3.314 5.420 11.236 0.1966 0.8104 0.0832 4562TIP3 H170260 3.322 5.396 11.144 -0.4519 1.5140 -0.1655 4562TIP3 H270261 3.394 5.387 11.277 0.1209 -0.2231 -0.5672 4563TIP3 OH270262 2.737 7.955 9.702 0.1878 -1.0264 0.0647 4563TIP3 H170263 2.684 7.943 9.781 -1.2042 -1.5353 -0.9069 4563TIP3 H270264 2.715 7.880 9.647 2.3776 -1.5761 -0.1655 4564TIP3 OH270265 6.664 3.079 10.816 -0.3954 0.0348 0.1222 4564TIP3 H170266 6.723 3.060 10.743 -1.0710 1.8594 -0.9700 4564TIP3 H270267 6.715 3.057 10.894 2.0941 2.1831 -0.7186 4565TIP3 OH270268 5.206 6.457 1.188 -0.1206 -0.5249 -0.3274 4565TIP3 H170269 5.137 6.392 1.200 1.2465 -1.8199 0.8142 4565TIP3 H270270 5.200 6.482 1.096 -2.7732 0.2101 -0.0305 4566TIP3 OH270271 10.825 2.877 11.267 0.3322 0.4253 0.2371 4566TIP3 H170272 10.912 2.850 11.239 0.2134 0.0909 0.1881 4566TIP3 H270273 10.790 2.801 11.314 0.0640 0.5559 0.2514 4567TIP3 OH270274 1.252 0.927 4.165 -0.0843 0.5201 -0.4670 4567TIP3 H170275 1.319 0.941 4.098 -0.1321 0.9645 -0.4229 4567TIP3 H270276 1.300 0.889 4.239 0.1401 0.9571 -0.3887 4568TIP3 OH270277 2.610 4.673 9.097 0.2747 -0.3466 0.1733 4568TIP3 H170278 2.565 4.700 9.017 1.9296 1.9253 -0.1164 4568TIP3 H270279 2.548 4.616 9.142 -1.2813 -0.4947 -2.0082 4569TIP3 OH270280 5.141 9.393 9.928 0.5393 0.5272 -0.4132 4569TIP3 H170281 5.214 9.444 9.963 0.0736 -0.1174 1.6893 4569TIP3 H270282 5.148 9.308 9.972 0.4839 -0.7759 -2.7686 4570TIP3 OH270283 7.361 8.730 12.120 -0.5107 -0.4774 1.0098 4570TIP3 H170284 7.390 8.758 12.207 0.3768 -0.8296 0.8459 4570TIP3 H270285 7.364 8.810 12.067 -2.1782 -0.0166 1.5600 4571TIP3 OH270286 9.819 0.269 8.770 -0.1104 0.3041 -0.0422 4571TIP3 H170287 9.815 0.289 8.677 -1.0795 -1.0295 -0.3223 4571TIP3 H270288 9.731 0.236 8.791 0.0260 0.7963 1.3897 4572TIP3 OH270289 7.685 1.917 1.455 0.2684 -1.0755 0.3878 4572TIP3 H170290 7.678 1.880 1.367 -1.1235 1.0681 -0.4852 4572TIP3 H270291 7.616 1.873 1.505 1.5877 -2.8993 0.7218 4573TIP3 OH270292 3.592 0.894 11.854 -0.0605 -0.0840 0.2494 4573TIP3 H170293 3.576 0.802 11.832 -0.1452 0.0456 -0.2506 4573TIP3 H270294 3.591 0.897 11.950 1.3416 -0.8492 0.3078 4574TIP3 OH270295 7.780 1.193 9.666 -0.0729 0.7173 0.1392 4574TIP3 H170296 7.846 1.249 9.706 1.6483 -0.9907 -0.1492 4574TIP3 H270297 7.828 1.116 9.637 -1.6082 0.8066 -3.1237 4575TIP3 OH270298 6.654 7.873 11.051 -0.0167 -0.3505 -0.0817 4575TIP3 H170299 6.594 7.841 10.984 -1.1920 0.3902 0.5809 4575TIP3 H270300 6.686 7.956 11.016 -0.5636 -0.0064 0.2157 4576TIP3 OH270301 5.673 7.280 1.342 -0.3382 -0.2150 -0.4049 4576TIP3 H170302 5.639 7.280 1.432 -1.4998 0.8523 -0.8112 4576TIP3 H270303 5.596 7.298 1.288 0.5164 0.1026 -1.5469 4577TIP3 OH270304 0.152 0.374 4.303 -0.2810 -0.1504 -0.0787 4577TIP3 H170305 0.206 0.356 4.380 0.0439 1.1225 0.0112 4577TIP3 H270306 0.076 0.420 4.338 0.3295 1.3015 -0.6079 4578TIP3 OH270307 0.682 6.046 10.420 -0.1684 -0.1420 0.5989 4578TIP3 H170308 0.673 6.002 10.335 1.5774 0.7379 -0.0987 4578TIP3 H270309 0.666 5.978 10.484 -0.9584 -0.9612 -0.4247 4579TIP3 OH270310 10.031 0.209 10.917 0.1567 -0.9395 0.6144 4579TIP3 H170311 10.011 0.225 10.824 -0.0995 -1.0049 0.6572 4579TIP3 H270312 9.983 0.128 10.938 1.9327 -2.1598 0.2250 4580TIP3 OH270313 1.623 0.156 3.044 0.3234 0.1207 -0.1634 4580TIP3 H170314 1.620 0.243 3.006 0.1343 -0.3739 -1.3302 4580TIP3 H270315 1.533 0.123 3.035 0.3852 -0.1883 0.2939 4581TIP3 OH270316 4.896 2.250 13.573 0.8136 -0.3764 -0.1543 4581TIP3 H170317 4.961 2.305 13.530 -0.4311 -0.7642 -2.7055 4581TIP3 H270318 4.870 2.300 13.651 1.8632 1.2524 -0.7929 4582TIP3 OH270319 1.493 9.408 8.922 0.1761 0.2789 -0.2728 4582TIP3 H170320 1.491 9.314 8.905 -0.5134 -0.0563 1.4024 4582TIP3 H270321 1.585 9.432 8.915 0.3135 -0.4421 -1.0718 4583TIP3 OH270322 1.822 7.249 12.513 0.1612 0.3612 0.6524 4583TIP3 H170323 1.769 7.171 12.494 -0.3994 1.0108 -0.5559 4583TIP3 H270324 1.913 7.219 12.502 0.0145 -0.4500 1.5280 4584TIP3 OH270325 3.281 8.741 8.092 -0.5021 0.3223 0.5026 4584TIP3 H170326 3.270 8.664 8.147 0.4117 -0.2593 -0.1069 4584TIP3 H270327 3.366 8.729 8.050 -1.7892 -0.0775 -2.2644 4585TIP3 OH270328 9.500 0.265 0.721 0.8362 -0.2401 0.7470 4585TIP3 H170329 9.448 0.233 0.794 -0.4387 0.0255 -0.0082 4585TIP3 H270330 9.586 0.224 0.732 0.2720 -1.2090 1.6639 4586TIP3 OH270331 4.495 4.557 9.734 0.0956 -0.0782 -0.2602 4586TIP3 H170332 4.513 4.536 9.642 0.4402 1.6457 -0.6239 4586TIP3 H270333 4.430 4.628 9.730 0.4428 0.3146 0.8083 4587TIP3 OH270334 9.690 0.430 9.624 0.5151 0.7651 0.1827 4587TIP3 H170335 9.652 0.455 9.708 -0.0210 -0.0765 0.2098 4587TIP3 H270336 9.678 0.506 9.568 -1.2256 0.5422 0.1985 4588TIP3 OH270337 3.816 0.098 11.014 0.5423 0.2542 -0.1239 4588TIP3 H170338 3.801 0.091 10.920 1.2838 1.1551 -0.3255 4588TIP3 H270339 3.894 0.046 11.030 -0.6809 -1.5475 0.3521 4589TIP3 OH270340 1.210 9.648 12.452 -0.0365 0.5059 0.3351 4589TIP3 H170341 1.172 9.676 12.369 -0.4558 -1.3191 -0.1173 4589TIP3 H270342 1.135 9.639 12.511 0.0899 0.2861 0.4617 4590TIP3 OH270343 9.309 8.214 11.904 -0.0386 -0.1573 0.2294 4590TIP3 H170344 9.235 8.173 11.861 -1.4633 1.1331 1.3161 4590TIP3 H270345 9.315 8.301 11.864 -0.0834 0.2938 1.1660 4591TIP3 OH270346 4.814 9.944 12.850 -0.6651 -0.0932 0.4902 4591TIP3 H170347 4.849 9.856 12.865 -0.3779 -0.3200 -1.2636 4591TIP3 H270348 4.888 9.993 12.812 -0.9336 0.8019 1.0774 4592TIP3 OH270349 6.569 5.381 9.755 0.2081 -0.7891 0.1965 4592TIP3 H170350 6.508 5.350 9.688 1.4976 0.2373 -1.5272 4592TIP3 H270351 6.567 5.313 9.822 -1.2154 -1.8130 -0.8144 4593TIP3 OH270352 0.353 3.540 4.015 0.5999 0.1319 -0.2247 4593TIP3 H170353 0.412 3.614 4.031 0.1062 0.4946 -0.0785 4593TIP3 H270354 0.294 3.570 3.946 0.9589 -0.4469 -0.7987 4594TIP3 OH270355 4.552 6.737 9.473 -0.0730 -0.0542 0.1185 4594TIP3 H170356 4.563 6.662 9.532 -0.9900 0.4816 1.0139 4594TIP3 H270357 4.579 6.704 9.387 1.7809 -0.7139 0.9021 4595TIP3 OH270358 5.829 5.009 10.557 0.0761 -0.0869 0.0550 4595TIP3 H170359 5.752 4.953 10.546 -0.9622 1.3890 -0.5871 4595TIP3 H270360 5.793 5.096 10.574 1.5865 0.8381 -1.2060 4596TIP3 OH270361 7.159 2.666 1.542 0.5767 -0.5359 -0.2074 4596TIP3 H170362 7.242 2.623 1.561 -0.1575 -1.8192 0.2082 4596TIP3 H270363 7.144 2.723 1.617 0.8771 -0.6152 -0.0863 4597TIP3 OH270364 10.590 4.261 11.298 -0.6700 -0.1248 -0.3933 4597TIP3 H170365 10.638 4.215 11.229 1.4091 3.2900 -1.4820 4597TIP3 H270366 10.531 4.320 11.252 -0.6782 0.8122 0.7483 4598TIP3 OH270367 11.447 5.376 0.819 -0.2998 0.2417 -0.9570 4598TIP3 H170368 11.483 5.462 0.797 1.5437 0.0186 0.9519 4598TIP3 H270369 11.503 5.314 0.772 2.3199 -0.1259 2.2884 4599TIP3 OH270370 3.184 5.292 10.330 0.3458 0.1064 0.2478 4599TIP3 H170371 3.137 5.335 10.402 -0.4082 0.6765 -0.5702 4599TIP3 H270372 3.196 5.201 10.360 1.7137 0.7608 1.8765 4600TIP3 OH270373 9.778 10.630 8.935 0.2689 0.1370 -0.0596 4600TIP3 H170374 9.722 10.620 8.859 -0.3675 1.8021 0.1471 4600TIP3 H270375 9.835 10.553 8.933 -1.2075 -0.9968 -0.9455 4601TIP3 OH270376 6.974 9.776 13.140 -0.0904 1.3447 0.2413 4601TIP3 H170377 6.941 9.829 13.212 -0.8510 -0.0197 0.9338 4601TIP3 H270378 6.895 9.743 13.096 0.3270 2.8056 -1.7716 4602TIP3 OH270379 4.888 8.076 9.047 0.3920 0.0840 -0.4663 4602TIP3 H170380 4.837 8.130 9.108 -1.1239 -0.6977 -0.9713 4602TIP3 H270381 4.825 8.053 8.978 1.6126 -0.4515 -1.4303 4603TIP3 OH270382 3.013 7.565 3.341 0.1413 -0.2966 0.0390 4603TIP3 H170383 3.085 7.580 3.281 -0.2731 -1.1112 -0.6951 4603TIP3 H270384 2.947 7.630 3.317 0.4442 0.1541 0.4120 4604TIP3 OH270385 8.838 4.989 11.126 -0.2798 0.2639 -0.1721 4604TIP3 H170386 8.780 5.024 11.059 -1.1738 -0.6733 0.0839 4604TIP3 H270387 8.890 5.064 11.155 0.1084 0.6857 -1.8805 4605TIP3 OH270388 1.361 6.316 4.758 0.0573 -0.0553 0.1103 4605TIP3 H170389 1.360 6.374 4.681 -0.1546 -0.4350 -0.1822 4605TIP3 H270390 1.305 6.360 4.822 -1.5664 -0.7687 -0.7603 4606TIP3 OH270391 5.205 4.383 13.018 -0.4630 0.6111 -0.3127 4606TIP3 H170392 5.297 4.393 13.041 -0.9073 3.1131 0.7287 4606TIP3 H270393 5.206 4.348 12.929 1.4761 1.0062 -0.4944 4607TIP3 OH270394 6.092 1.207 1.377 -0.2044 -0.1374 0.0702 4607TIP3 H170395 6.040 1.253 1.311 0.5621 1.8569 0.7841 4607TIP3 H270396 6.052 1.120 1.382 -0.0086 -0.5794 -3.3287 4608TIP3 OH270397 0.486 0.956 0.841 -0.1889 -0.1294 0.3151 4608TIP3 H170398 0.474 0.900 0.918 0.1191 0.7298 1.0184 4608TIP3 H270399 0.535 1.032 0.875 -0.0400 0.2579 -0.7361 4609TIP3 OH270400 11.412 11.600 2.955 0.0725 -0.3302 -0.4233 4609TIP3 H170401 11.356 11.669 2.919 -2.6255 -1.0841 1.9261 4609TIP3 H270402 11.385 11.520 2.909 -0.0964 -0.5311 0.0155 4610TIP3 OH270403 8.808 4.095 11.473 0.2374 -0.0756 -0.1863 4610TIP3 H170404 8.803 4.135 11.386 0.5747 2.7720 1.0071 4610TIP3 H270405 8.898 4.064 11.479 0.2643 -0.1365 -0.7781 4611TIP3 OH270406 1.854 4.201 10.638 -0.4531 -0.0958 0.2217 4611TIP3 H170407 1.839 4.285 10.595 -0.8882 0.0465 0.6374 4611TIP3 H270408 1.879 4.224 10.727 1.3657 -0.3607 -0.1722 4612TIP3 OH270409 0.930 2.362 13.591 0.3719 0.3371 0.7172 4612TIP3 H170410 0.994 2.419 13.549 0.0716 0.0433 -0.1765 4612TIP3 H270411 0.911 2.295 13.525 1.6700 -1.5681 2.2025 4613TIP3 OH270412 2.144 5.676 12.106 0.1631 -0.1931 0.5085 4613TIP3 H170413 2.210 5.609 12.126 0.0277 -0.5450 -0.1821 4613TIP3 H270414 2.060 5.632 12.124 0.0104 -0.7235 -1.3217 4614TIP3 OH270415 2.473 8.838 9.988 0.1945 -0.4377 0.1899 4614TIP3 H170416 2.453 8.761 9.935 -0.7813 -1.3109 1.7432 4614TIP3 H270417 2.489 8.803 10.076 -1.2291 1.2038 1.1700 4615TIP3 OH270418 1.458 7.485 12.287 -0.7522 0.1074 -0.0170 4615TIP3 H170419 1.434 7.512 12.376 -1.1868 0.0558 -0.1128 4615TIP3 H270420 1.374 7.481 12.240 -0.4822 0.5494 -0.5453 4616TIP3 OH270421 1.371 7.795 4.551 -0.3492 -0.3286 -0.4239 4616TIP3 H170422 1.330 7.722 4.504 -0.2222 -0.1670 -0.7956 4616TIP3 H270423 1.336 7.789 4.640 -0.9140 -0.4016 -0.6411 4617TIP3 OH270424 4.909 10.796 9.394 0.2943 0.6823 0.6990 4617TIP3 H170425 4.856 10.820 9.470 0.2657 -0.5388 1.0855 4617TIP3 H270426 4.962 10.721 9.424 0.6144 0.4764 -0.3396 4618TIP3 OH270427 6.488 0.049 10.423 0.0071 -0.5917 0.3009 4618TIP3 H170428 6.525 0.012 10.503 -0.0567 -0.8716 0.2014 4618TIP3 H270429 6.531 0.002 10.352 -0.9717 -1.3634 0.1912 4619TIP3 OH270430 1.756 9.771 11.657 0.5485 0.4426 0.3493 4619TIP3 H170431 1.817 9.698 11.644 -0.2744 -0.2016 -0.0569 4619TIP3 H270432 1.805 9.849 11.633 1.5804 0.0778 1.1794 4620TIP3 OH270433 5.468 8.373 8.677 -0.2237 -0.4351 0.2996 4620TIP3 H170434 5.532 8.351 8.745 0.8048 1.0943 -0.1240 4620TIP3 H270435 5.447 8.289 8.636 2.0071 -0.9485 0.0624 4621TIP3 OH270436 2.930 5.856 9.896 -0.0147 -0.0875 -0.5972 4621TIP3 H170437 2.987 5.800 9.949 -1.1681 -0.4585 0.2747 4621TIP3 H270438 2.971 5.856 9.810 1.9285 0.5565 0.2681 4622TIP3 OH270439 1.648 1.917 13.112 -0.0403 -0.3994 -0.2151 4622TIP3 H170440 1.699 1.929 13.032 -0.7313 -1.5326 -0.8544 4622TIP3 H270441 1.662 1.825 13.135 0.1614 -0.0789 0.9817 4623TIP3 OH270442 8.322 7.975 0.038 0.6180 -0.2521 -0.4315 4623TIP3 H170443 8.370 7.905 -0.006 0.8777 -1.4786 1.6298 4623TIP3 H270444 8.357 7.975 0.128 -0.9512 1.0117 0.2302 4624TIP3 OH270445 5.972 5.261 10.070 0.0906 -0.3914 -0.0264 4624TIP3 H170446 6.020 5.297 10.145 -0.1760 0.1247 -0.1054 4624TIP3 H270447 6.010 5.174 10.058 -0.4262 -0.8162 1.2340 4625TIP3 OH270448 0.018 9.536 10.292 -0.0966 0.3985 -0.5535 4625TIP3 H170449 0.100 9.509 10.251 0.8278 1.0817 0.7624 4625TIP3 H270450 -0.012 9.458 10.339 0.0337 0.2653 -0.6907 4626TIP3 OH270451 10.449 6.474 13.213 -0.5141 -0.3135 0.3462 4626TIP3 H170452 10.392 6.525 13.270 -2.4838 -1.5817 -0.3656 4626TIP3 H270453 10.421 6.383 13.225 1.5253 -1.0504 0.0913 4627TIP3 OH270454 2.673 1.157 9.813 1.0568 -0.4602 0.3722 4627TIP3 H170455 2.753 1.206 9.792 1.5582 -1.8994 -1.4382 4627TIP3 H270456 2.706 1.074 9.848 0.3599 -0.8708 0.0716 4628TIP3 OH270457 9.407 10.802 10.639 -0.8823 -0.0449 0.3718 4628TIP3 H170458 9.454 10.882 10.664 -2.0061 1.6435 -2.4274 4628TIP3 H270459 9.475 10.743 10.607 -0.1886 0.4196 0.9624 4629TIP3 OH270460 1.899 10.532 11.632 0.0180 0.1859 0.0825 4629TIP3 H170461 1.821 10.543 11.577 -0.1363 -2.5092 -0.3975 4629TIP3 H270462 1.969 10.512 11.571 0.7356 0.9894 0.6275 4630TIP3 OH270463 2.129 9.546 2.469 -0.0175 0.4474 0.0431 4630TIP3 H170464 2.129 9.532 2.564 -1.0266 -0.5917 -0.0910 4630TIP3 H270465 2.219 9.526 2.443 0.2500 0.6661 0.7721 4631TIP3 OH270466 9.630 2.296 9.954 -0.1492 -0.2389 0.2858 4631TIP3 H170467 9.680 2.289 10.036 1.5272 1.0313 -0.5455 4631TIP3 H270468 9.567 2.366 9.971 -0.1751 -0.3496 0.6617 4632TIP3 OH270469 5.776 2.425 12.898 -0.8657 -0.4741 0.1515 4632TIP3 H170470 5.824 2.342 12.900 0.7968 0.4173 -0.5761 4632TIP3 H270471 5.814 2.473 12.824 -2.3717 0.6121 0.0317 4633TIP3 OH270472 2.239 9.532 10.903 0.7347 0.2248 1.0234 4633TIP3 H170473 2.148 9.545 10.930 -0.3153 -4.5450 0.5628 4633TIP3 H270474 2.245 9.574 10.817 -2.5199 -2.8814 -1.0027 4634TIP3 OH270475 5.362 1.247 9.659 0.4800 -0.1516 0.2449 4634TIP3 H170476 5.304 1.259 9.584 1.8477 1.2289 -0.6597 4634TIP3 H270477 5.403 1.162 9.644 -0.2491 -0.5032 0.1748 4635TIP3 OH270478 3.290 6.812 9.295 0.1360 0.0833 -0.0765 4635TIP3 H170479 3.316 6.870 9.366 0.7647 -0.3478 0.0599 4635TIP3 H270480 3.254 6.870 9.228 0.6473 0.6187 0.1074 4636TIP3 OH270481 2.934 6.647 8.460 0.3568 -0.3408 0.6416 4636TIP3 H170482 3.017 6.604 8.479 1.9110 2.0569 -0.1750 4636TIP3 H270483 2.893 6.660 8.546 1.1800 -0.8851 1.1278 4637TIP3 OH270484 4.697 6.149 3.496 -0.2821 -0.6742 0.0980 4637TIP3 H170485 4.611 6.135 3.456 -0.6268 -0.6220 0.8007 4637TIP3 H270486 4.759 6.110 3.434 -0.4224 2.4592 -2.2415 4638TIP3 OH270487 3.100 8.921 8.216 0.0056 -0.0239 -0.0144 4638TIP3 H170488 3.142 9.002 8.246 -0.5967 0.3973 -0.2876 4638TIP3 H270489 3.171 8.871 8.175 0.0788 1.0457 -1.2290 4639TIP3 OH270490 4.163 6.181 10.759 0.2490 0.9341 -0.5019 4639TIP3 H170491 4.219 6.239 10.707 1.0180 0.3639 -0.3385 4639TIP3 H270492 4.221 6.148 10.828 0.7098 -2.2533 -2.2041 4640TIP3 OH270493 7.051 10.116 13.254 -0.2003 0.5811 -0.2214 4640TIP3 H170494 6.992 10.052 13.292 0.8197 -0.5886 -0.5189 4640TIP3 H270495 7.017 10.131 13.166 0.5361 -0.9617 -0.8096 4641TIP3 OH270496 2.231 7.111 4.588 -0.2245 -0.8172 -0.4977 4641TIP3 H170497 2.323 7.128 4.567 -0.3412 -0.9987 -1.1739 4641TIP3 H270498 2.233 7.079 4.678 0.2611 0.2705 -0.0929 4642TIP3 OH270499 4.243 4.598 10.998 0.3218 -0.6105 -0.3496 4642TIP3 H170500 4.173 4.536 10.978 -0.5742 0.0482 0.6191 4642TIP3 H270501 4.315 4.574 10.940 -0.5221 -1.6439 -0.9847 4643TIP3 OH270502 4.088 4.833 10.759 -0.3382 -0.2227 0.2681 4643TIP3 H170503 4.141 4.834 10.839 0.3655 -1.0858 -0.1709 4643TIP3 H270504 4.010 4.882 10.782 0.4957 0.7984 1.0418 4644TIP3 OH270505 4.292 10.566 13.388 0.0144 -0.3217 0.2447 4644TIP3 H170506 4.293 10.559 13.484 1.7615 1.1704 0.3918 4644TIP3 H270507 4.255 10.652 13.370 1.4076 0.1980 -0.3017 4645TIP3 OH270508 8.012 8.140 1.132 -0.7339 -0.1840 -0.1585 4645TIP3 H170509 7.944 8.131 1.199 0.8202 -0.0353 1.5120 4645TIP3 H270510 8.094 8.128 1.179 0.4560 0.4479 -1.9607 4646TIP3 OH270511 7.911 4.210 10.707 -0.0934 0.5309 -0.1060 4646TIP3 H170512 7.931 4.117 10.702 0.1275 0.5539 0.3592 4646TIP3 H270513 7.973 4.245 10.770 -0.7125 0.8415 0.3385 4647TIP3 OH270514 3.663 3.024 10.228 0.2867 -0.3569 0.1614 4647TIP3 H170515 3.599 3.083 10.268 0.3423 -0.4463 0.3836 4647TIP3 H270516 3.659 3.044 10.134 1.7164 1.4224 0.4046 4648TIP3 OH270517 2.755 7.140 10.762 0.0491 0.1367 -0.0446 4648TIP3 H170518 2.675 7.179 10.796 -1.5506 -1.5561 -1.6707 4648TIP3 H270519 2.740 7.046 10.764 1.2391 -0.1726 -2.0532 4649TIP3 OH270520 5.138 10.172 1.046 -0.1292 -0.4453 -0.4901 4649TIP3 H170521 5.167 10.189 1.136 1.1694 -2.1860 -0.5340 4649TIP3 H270522 5.215 10.189 0.992 -0.6931 -0.1267 -1.2215 4650TIP3 OH270523 10.705 3.480 12.946 0.1517 -0.6158 0.0563 4650TIP3 H170524 10.634 3.439 12.897 0.1381 0.8840 -1.2566 4650TIP3 H270525 10.668 3.498 13.032 -0.6014 -1.1041 -0.1576 4651TIP3 OH270526 2.734 7.632 9.092 -0.1307 0.6700 0.2196 4651TIP3 H170527 2.686 7.672 9.020 2.5245 1.5970 -1.1526 4651TIP3 H270528 2.757 7.545 9.060 0.6248 0.8952 0.1457 4652TIP3 OH270529 0.437 3.151 12.544 0.0624 0.5385 -0.2212 4652TIP3 H170530 0.350 3.117 12.566 0.4813 1.2195 3.1174 4652TIP3 H270531 0.439 3.238 12.584 2.2644 0.5331 -0.2051 4653TIP3 OH270532 7.095 9.493 9.599 -0.2867 -0.1227 1.0594 4653TIP3 H170533 7.163 9.428 9.581 -1.4166 -1.4227 1.3495 4653TIP3 H270534 7.140 9.560 9.652 0.1406 -2.4309 3.8584 4654TIP3 OH270535 3.254 5.222 11.773 -0.6199 0.3263 0.1452 4654TIP3 H170536 3.173 5.172 11.782 0.6791 -1.8261 0.7243 4654TIP3 H270537 3.282 5.207 11.683 -0.9905 1.3088 -0.1437 4655TIP3 OH270538 2.097 7.548 9.902 -0.5780 0.0181 -0.7494 4655TIP3 H170539 2.006 7.572 9.918 0.2253 2.2829 1.0853 4655TIP3 H270540 2.120 7.489 9.973 0.5271 3.0591 1.6368 4656TIP3 OH270541 0.280 11.048 11.979 0.5263 -0.1737 -0.0295 4656TIP3 H170542 0.364 11.080 12.014 1.1315 -0.7979 -0.8991 4656TIP3 H270543 0.304 10.992 11.906 -0.7221 1.1215 -1.4962 4657TIP3 OH270544 0.633 5.584 11.543 -0.0586 0.7366 -0.0523 4657TIP3 H170545 0.627 5.613 11.634 -0.2634 0.6488 -0.0390 4657TIP3 H270546 0.549 5.608 11.504 0.8938 3.0529 -0.8741 4658TIP3 OH270547 1.121 1.720 0.035 -0.3440 0.3050 -0.6229 4658TIP3 H170548 1.120 1.674 0.119 0.8283 1.1459 -0.1134 4658TIP3 H270549 1.029 1.723 0.009 -0.6360 -0.7442 0.1912 4659TIP3 OH270550 1.867 8.396 11.219 -0.4627 -0.3678 0.1948 4659TIP3 H170551 1.772 8.405 11.216 -0.8405 -3.4208 0.1687 4659TIP3 H270552 1.899 8.484 11.240 -3.4128 0.2772 2.5561 4660TIP3 OH270553 4.732 6.197 2.762 0.5557 -0.1891 -0.2088 4660TIP3 H170554 4.824 6.173 2.770 0.7851 0.8517 0.5381 4660TIP3 H270555 4.694 6.130 2.705 1.3177 -1.7759 1.0594 4661TIP3 OH270556 5.340 9.325 13.166 -0.2491 0.0565 0.4776 4661TIP3 H170557 5.298 9.392 13.221 3.2547 1.8021 1.3565 4661TIP3 H270558 5.379 9.264 13.229 -0.8372 -1.1012 -0.2570 4662TIP3 OH270559 8.588 8.872 10.899 -0.7224 0.3167 -0.3873 4662TIP3 H170560 8.635 8.955 10.898 -1.0803 0.5332 0.2205 4662TIP3 H270561 8.496 8.897 10.893 -0.8805 0.0089 0.6204 4663TIP3 OH270562 7.726 4.923 11.576 0.0625 -0.2086 0.7886 4663TIP3 H170563 7.783 4.894 11.504 -1.4308 -1.2440 -0.0056 4663TIP3 H270564 7.643 4.944 11.534 -0.7812 -0.6307 2.1887 4664TIP3 OH270565 10.525 7.136 7.880 -0.3857 0.1460 0.4697 4664TIP3 H170566 10.594 7.070 7.888 0.2126 0.6247 -0.5124 4664TIP3 H270567 10.443 7.087 7.884 0.0524 -0.6747 -0.3345 4665TIP3 OH270568 9.559 1.414 1.541 0.1442 -0.1041 -0.3668 4665TIP3 H170569 9.575 1.381 1.452 -2.3367 -0.4052 -0.7678 4665TIP3 H270570 9.549 1.334 1.593 -2.2248 -0.0535 -0.6298 4666TIP3 OH270571 9.603 9.864 8.846 -0.6580 -0.1411 0.3331 4666TIP3 H170572 9.566 9.895 8.764 0.7116 -2.0076 -1.1053 4666TIP3 H270573 9.684 9.819 8.820 1.1683 1.3262 2.9732 4667TIP3 OH270574 9.887 5.848 9.749 0.0123 0.2826 -0.3934 4667TIP3 H170575 9.943 5.856 9.672 -0.7719 1.4472 -0.8558 4667TIP3 H270576 9.830 5.924 9.747 -0.9978 -0.4016 0.5644 4668TIP3 OH270577 10.727 10.234 1.505 0.0269 0.2246 -0.3821 4668TIP3 H170578 10.820 10.255 1.497 -0.2655 1.6195 -0.3866 4668TIP3 H270579 10.721 10.187 1.588 0.6113 0.9748 0.1076 4669TIP3 OH270580 11.596 1.512 12.546 -0.2986 0.1404 0.2228 4669TIP3 H170581 11.666 1.480 12.489 1.2053 -0.1441 2.1268 4669TIP3 H270582 11.559 1.434 12.586 -0.3823 0.4090 0.6866 4670TIP3 OH270583 9.832 10.126 10.558 0.6899 -0.6639 0.5088 4670TIP3 H170584 9.909 10.172 10.590 -0.0923 0.3731 0.9339 4670TIP3 H270585 9.816 10.164 10.471 1.6568 -2.1059 -0.3547 4671TIP3 OH270586 11.430 11.491 3.709 -0.1453 -0.2050 0.1601 4671TIP3 H170587 11.422 11.531 3.622 0.0967 0.5573 0.4857 4671TIP3 H270588 11.340 11.468 3.733 -0.0531 -2.0232 -1.0192 4672TIP3 OH270589 10.472 6.670 0.907 -0.1697 0.0997 0.6075 4672TIP3 H170590 10.514 6.683 0.992 1.1452 -0.9720 0.1654 4672TIP3 H270591 10.408 6.741 0.900 0.0761 0.5181 2.2462 4673TIP3 OH270592 3.281 3.576 8.922 0.3425 1.0199 0.3574 4673TIP3 H170593 3.289 3.671 8.923 1.9718 0.9186 -0.0984 4673TIP3 H270594 3.345 3.547 8.857 -0.1053 -0.3903 0.5069 4674TIP3 OH270595 4.083 5.750 9.568 -0.2166 0.5087 -0.1794 4674TIP3 H170596 4.033 5.774 9.645 0.8582 -0.7587 0.9692 4674TIP3 H270597 4.021 5.702 9.513 -0.5014 -0.2965 0.8255 4675TIP3 OH270598 10.895 2.780 12.306 0.0435 0.1077 -0.1162 4675TIP3 H170599 10.901 2.738 12.392 -1.5735 -0.5797 -0.3005 4675TIP3 H270600 10.944 2.722 12.248 1.1709 0.5903 0.3269 4676TIP3 OH270601 3.791 7.753 10.062 -0.1956 -0.3578 -0.1719 4676TIP3 H170602 3.829 7.820 10.118 3.3407 -2.1648 -0.0793 4676TIP3 H270603 3.725 7.710 10.116 0.2034 0.6068 1.1323 4677TIP3 OH270604 1.171 7.494 1.430 0.2198 0.5478 0.2495 4677TIP3 H170605 1.078 7.489 1.409 0.2197 0.3989 0.2793 4677TIP3 H270606 1.189 7.587 1.440 0.1815 0.6071 -0.2224 4678TIP3 OH270607 9.577 8.056 3.830 -0.5731 -0.5038 0.2459 4678TIP3 H170608 9.501 8.004 3.805 0.5291 -1.7913 -0.5230 4678TIP3 H270609 9.601 8.025 3.917 -2.1598 1.4052 1.4676 4679TIP3 OH270610 3.123 3.827 13.193 0.5741 0.0648 0.4092 4679TIP3 H170611 3.171 3.873 13.125 0.4772 0.0821 0.3531 4679TIP3 H270612 3.191 3.798 13.255 0.5975 0.5873 0.6293 4680TIP3 OH270613 4.701 9.656 0.990 0.1088 0.7195 -0.0068 4680TIP3 H170614 4.672 9.732 1.040 -3.1456 0.1433 -0.7886 4680TIP3 H270615 4.719 9.691 0.902 -1.7974 0.6162 -0.4858 4681TIP3 OH270616 2.354 8.160 12.329 -0.0103 -0.1118 -0.4953 4681TIP3 H170617 2.418 8.098 12.363 -0.9685 -0.7733 0.1427 4681TIP3 H270618 2.402 8.209 12.262 0.8666 -1.2982 -0.7754 4682TIP3 OH270619 7.040 8.147 11.486 -0.7993 -0.3716 -0.6081 4682TIP3 H170620 6.980 8.123 11.557 0.6351 -1.8318 0.1795 4682TIP3 H270621 7.034 8.074 11.425 -0.7882 0.0960 -1.1764 4683TIP3 OH270622 10.995 9.974 2.492 -0.2452 -0.1918 0.8007 4683TIP3 H170623 11.044 9.928 2.423 -0.5720 -0.1691 0.5471 4683TIP3 H270624 11.023 9.933 2.573 -0.3821 -0.7041 0.5927 4684TIP3 OH270625 4.638 6.254 10.984 0.5948 -0.4112 -0.0992 4684TIP3 H170626 4.701 6.274 10.915 0.5887 1.5378 0.3787 4684TIP3 H270627 4.691 6.244 11.063 0.4830 -1.0641 -0.1068 4685TIP3 OH270628 1.134 6.083 3.453 0.1951 -0.2239 -0.6224 4685TIP3 H170629 1.148 5.993 3.423 -0.6243 -0.0092 -1.6846 4685TIP3 H270630 1.069 6.119 3.394 0.5691 1.1132 -0.2650 4686TIP3 OH270631 4.714 8.296 1.108 0.2400 0.0060 -0.2205 4686TIP3 H170632 4.770 8.276 1.183 -0.9346 -1.5003 0.3117 4686TIP3 H270633 4.671 8.378 1.131 -1.1726 -1.1408 1.4493 4687TIP3 OH270634 0.408 4.985 9.273 0.4573 -0.4955 -0.4942 4687TIP3 H170635 0.314 4.969 9.278 -0.1722 1.6884 -2.9186 4687TIP3 H270636 0.429 5.029 9.355 -0.6345 -0.9931 0.0742 4688TIP3 OH270637 5.792 7.301 8.594 0.4037 0.2073 0.1434 4688TIP3 H170638 5.856 7.369 8.573 0.5337 0.0990 0.1908 4688TIP3 H270639 5.824 7.262 8.675 -0.5048 1.1442 0.9952 4689TIP3 OH270640 6.384 -0.032 13.551 0.1712 -0.1017 -0.8713 4689TIP3 H170641 6.318 0.012 13.603 -0.5919 -1.1450 -0.9374 4689TIP3 H270642 6.452 0.034 13.538 -0.8468 0.9888 -0.8051 4690TIP3 OH270643 1.375 0.004 12.570 0.1910 -0.9089 0.1060 4690TIP3 H170644 1.366 -0.053 12.494 -0.5447 -2.1223 1.0572 4690TIP3 H270645 1.387 0.092 12.534 1.5544 -1.6756 -1.4135 4691TIP3 OH270646 0.809 1.500 13.205 0.4230 0.0968 -0.1071 4691TIP3 H170647 0.891 1.538 13.173 0.3827 -0.5458 -0.9935 4691TIP3 H270648 0.746 1.517 13.135 0.4281 -1.6678 -0.5754 4692TIP3 OH270649 11.242 3.422 4.012 -0.1114 0.1454 0.1161 4692TIP3 H170650 11.285 3.359 4.070 1.8002 2.0860 0.9403 4692TIP3 H270651 11.313 3.476 3.977 -1.5979 1.4886 -1.0268 4693TIP3 OH270652 2.407 4.156 9.042 -0.1371 -0.0594 0.6941 4693TIP3 H170653 2.379 4.239 9.004 0.0167 -0.1098 0.4655 4693TIP3 H270654 2.391 4.091 8.973 -3.3181 -0.7943 1.9631 4694TIP3 OH270655 6.056 3.050 13.540 -0.2651 -0.1703 -0.4624 4694TIP3 H170656 6.057 2.974 13.598 -0.2069 -2.3106 -3.0644 4694TIP3 H270657 6.093 3.018 13.458 1.5201 3.2050 -1.1591 4695TIP3 OH270658 11.054 10.871 13.193 0.1788 -0.1025 0.1150 4695TIP3 H170659 11.063 10.958 13.231 -1.0607 0.3920 -0.6417 4695TIP3 H270660 10.994 10.825 13.252 -1.7088 0.6501 -1.0961 4696TIP3 OH270661 0.797 8.339 11.960 -0.0975 -0.2449 -0.2865 4696TIP3 H170662 0.862 8.405 11.987 -0.5166 0.1653 -0.2632 4696TIP3 H270663 0.756 8.376 11.882 -0.0408 -0.6780 -0.5259 4697TIP3 OH270664 11.214 10.049 12.457 -0.1468 -0.1171 -0.8563 4697TIP3 H170665 11.211 10.097 12.540 0.1367 -1.1473 -0.2290 4697TIP3 H270666 11.122 10.037 12.433 -0.2848 -1.0705 0.0742 4698TIP3 OH270667 4.232 6.370 1.556 0.5111 0.4438 0.5118 4698TIP3 H170668 4.197 6.412 1.478 -1.3078 -0.7049 0.6427 4698TIP3 H270669 4.314 6.329 1.527 -0.4041 -0.4220 -0.9450 4699TIP3 OH270670 1.753 10.774 3.691 0.0066 -0.3869 -0.4507 4699TIP3 H170671 1.785 10.693 3.729 2.2827 0.5981 -0.1298 4699TIP3 H270672 1.822 10.839 3.709 -0.8780 1.1793 -2.3033 4700TIP3 OH270673 4.043 5.764 1.848 -0.2303 -0.5818 -0.6309 4700TIP3 H170674 4.037 5.705 1.923 0.6062 -1.9817 -1.6247 4700TIP3 H270675 4.133 5.755 1.817 0.1442 1.7444 -0.4331 4701TIP3 OH270676 4.093 8.209 10.946 0.3449 0.1427 0.3397 4701TIP3 H170677 4.097 8.137 11.008 0.8257 -1.0895 -1.0630 4701TIP3 H270678 4.177 8.254 10.956 1.0543 -0.9599 -0.4351 4702TIP3 OH270679 4.172 8.789 10.205 0.0648 0.3998 -0.0196 4702TIP3 H170680 4.212 8.716 10.159 -0.2978 0.7337 -0.9108 4702TIP3 H270681 4.144 8.753 10.289 -1.2532 -0.8445 -0.9280 4703TIP3 OH270682 10.260 9.091 9.679 -0.9392 0.4451 0.0747 4703TIP3 H170683 10.273 9.140 9.761 0.6222 -0.0773 0.1753 4703TIP3 H270684 10.174 9.051 9.688 0.1165 -1.5278 2.5383 4704TIP3 OH270685 5.191 7.211 10.570 0.0200 -0.2499 -0.1747 4704TIP3 H170686 5.140 7.256 10.638 0.1471 -0.3772 0.0051 4704TIP3 H270687 5.149 7.237 10.488 -0.4888 -0.5421 -0.0141 4705TIP3 OH270688 3.258 8.056 1.270 -0.3035 -0.2510 0.3835 4705TIP3 H170689 3.244 8.013 1.186 0.4956 -0.8621 0.5488 4705TIP3 H270690 3.218 8.142 1.260 -0.1687 -0.2969 -0.6363 4706TIP3 OH270691 10.141 11.172 11.069 0.1352 0.1447 -0.0523 4706TIP3 H170692 10.107 11.083 11.076 -0.8889 0.5838 0.7798 4706TIP3 H270693 10.222 11.171 11.119 0.0201 -0.2680 0.1306 4707TIP3 OH270694 4.779 7.664 11.082 -0.3365 -0.2058 0.5587 4707TIP3 H170695 4.730 7.586 11.053 -1.3271 0.6305 -0.0990 4707TIP3 H270696 4.825 7.693 11.004 -0.7299 0.4036 0.5437 4708TIP3 OH270697 6.643 6.799 5.039 0.5230 -0.2261 0.5882 4708TIP3 H170698 6.607 6.868 4.983 0.5122 -0.0656 0.7899 4708TIP3 H270699 6.611 6.821 5.127 1.7074 0.3287 0.9029 4709TIP3 OH270700 3.250 1.675 11.981 -0.2752 -0.3221 -0.2731 4709TIP3 H170701 3.268 1.650 11.891 0.5024 1.0542 -0.5268 4709TIP3 H270702 3.315 1.628 12.033 -0.5679 -0.9247 -0.4375 4710TIP3 OH270703 1.571 11.340 9.415 0.4627 0.0603 0.9197 4710TIP3 H170704 1.618 11.354 9.333 -1.8120 -1.3848 -0.7538 4710TIP3 H270705 1.639 11.319 9.479 2.1852 -0.4735 -0.9908 4711TIP3 OH270706 11.428 10.215 10.999 -0.5136 0.2674 0.0593 4711TIP3 H170707 11.455 10.234 11.089 -2.8377 -0.0720 0.9043 4711TIP3 H270708 11.485 10.144 10.971 -0.0957 0.0200 1.4662 4712TIP3 OH270709 2.768 1.640 10.299 -0.4321 -0.1114 0.1240 4712TIP3 H170710 2.835 1.634 10.231 0.7946 4.4453 0.6386 4712TIP3 H270711 2.817 1.633 10.382 -0.8814 0.9903 0.5010 4713TIP3 OH270712 1.656 0.288 10.112 -0.3489 0.0848 -0.4015 4713TIP3 H170713 1.703 0.254 10.187 -0.1722 -1.7015 -1.2564 4713TIP3 H270714 1.676 0.226 10.041 -0.5258 1.6802 -1.9151 4714TIP3 OH270715 8.390 9.624 2.772 0.3399 0.0204 0.1016 4714TIP3 H170716 8.305 9.618 2.814 -0.1781 1.4145 -0.6827 4714TIP3 H270717 8.444 9.674 2.834 0.4554 -0.4583 0.3906 4715TIP3 OH270718 8.373 4.184 10.814 0.3652 0.4878 0.1557 4715TIP3 H170719 8.320 4.179 10.735 -0.9580 1.7244 0.9314 4715TIP3 H270720 8.428 4.261 10.802 0.9856 0.0287 -0.0252 4716TIP3 OH270721 3.997 2.156 0.227 -0.2811 0.5954 -0.1964 4716TIP3 H170722 4.047 2.144 0.146 -0.1221 1.8727 -0.3207 4716TIP3 H270723 3.927 2.218 0.202 -2.9807 -2.2993 -0.4331 4717TIP3 OH270724 5.507 7.275 11.264 -0.1224 -0.0471 0.0243 4717TIP3 H170725 5.490 7.189 11.225 0.6848 0.4020 -1.3892 4717TIP3 H270726 5.588 7.264 11.314 1.0590 0.3210 -1.7322 4718TIP3 OH270727 2.580 9.113 9.344 0.3339 -0.1107 0.5472 4718TIP3 H170728 2.553 9.116 9.436 -1.4721 1.2302 0.0392 4718TIP3 H270729 2.502 9.082 9.298 0.9966 -0.0884 -0.6108 4719TIP3 OH270730 8.045 1.121 12.941 0.5150 -0.6383 -0.4718 4719TIP3 H170731 8.033 1.182 13.014 -1.6138 0.6316 -1.7691 4719TIP3 H270732 8.050 1.035 12.981 0.7210 0.1278 1.2320 4720TIP3 OH270733 6.989 1.273 11.765 0.3300 -0.0508 0.4382 4720TIP3 H170734 6.926 1.231 11.707 0.7479 0.9674 -0.8003 4720TIP3 H270735 6.943 1.283 11.848 -0.4267 -1.1400 0.1737 4721TIP3 OH270736 3.019 8.284 0.648 0.4068 -0.8147 -0.4688 4721TIP3 H170737 2.947 8.345 0.661 1.3942 0.2063 0.4856 4721TIP3 H270738 2.977 8.199 0.634 -0.9629 -0.3907 0.7952 4722TIP3 OH270739 5.098 3.914 9.926 -0.3527 -0.4126 0.3669 4722TIP3 H170740 5.168 3.927 9.863 0.7541 2.8831 2.0409 4722TIP3 H270741 5.138 3.863 9.997 -0.8498 -1.8509 -0.3403 4723TIP3 OH270742 3.663 4.489 10.409 0.0033 0.1435 0.4258 4723TIP3 H170743 3.643 4.423 10.476 -0.3324 0.6247 0.8134 4723TIP3 H270744 3.606 4.563 10.431 1.1866 1.0099 0.6918 4724TIP3 OH270745 3.888 8.013 11.940 0.2638 -0.2527 0.2199 4724TIP3 H170746 3.912 7.956 11.867 -1.2912 -0.0346 -0.4963 4724TIP3 H270747 3.928 7.971 12.017 1.2340 -0.9323 -0.6232 4725TIP3 OH270748 6.975 7.843 9.388 -0.0874 -0.1219 0.1190 4725TIP3 H170749 6.917 7.819 9.460 1.0670 -1.2529 0.7047 4725TIP3 H270750 7.039 7.903 9.427 -0.0762 0.0960 -0.2236 4726TIP3 OH270751 7.952 1.892 2.409 0.8763 0.3293 -0.4133 4726TIP3 H170752 7.982 1.948 2.480 1.5704 -1.2929 0.6237 4726TIP3 H270753 8.018 1.823 2.403 0.5616 0.1233 -2.3066 4727TIP3 OH270754 10.584 6.366 11.390 0.0263 0.0587 -0.3539 4727TIP3 H170755 10.678 6.379 11.404 -0.3841 3.1856 0.1276 4727TIP3 H270756 10.544 6.386 11.475 -1.2109 1.2418 -1.1601 4728TIP3 OH270757 4.787 2.997 12.255 0.0473 -0.3317 -0.3660 4728TIP3 H170758 4.796 3.018 12.348 2.0167 -2.5327 0.0218 4728TIP3 H270759 4.737 2.916 12.253 0.7536 -0.7647 -1.1438 4729TIP3 OH270760 4.242 5.085 12.671 0.2593 0.7751 0.1069 4729TIP3 H170761 4.235 5.019 12.603 2.2444 -3.4608 3.4868 4729TIP3 H270762 4.153 5.116 12.685 -0.4050 0.7001 -3.2005 4730TIP3 OH270763 2.177 0.854 11.407 -0.2825 0.1176 0.4865 4730TIP3 H170764 2.256 0.800 11.409 -1.4819 -1.7457 0.0591 4730TIP3 H270765 2.206 0.940 11.436 2.0540 -0.2934 -0.4510 4731TIP3 OH270766 0.025 8.858 12.166 -0.6112 -0.2738 0.2702 4731TIP3 H170767 -0.024 8.940 12.166 0.6092 0.4823 0.5442 4731TIP3 H270768 0.023 8.829 12.075 1.4610 1.6644 -0.5043 4732TIP3 OH270769 8.055 5.492 9.749 0.4019 0.4436 -0.4300 4732TIP3 H170770 8.117 5.536 9.691 2.1423 0.5911 1.4475 4732TIP3 H270771 8.100 5.412 9.777 -0.3991 0.3429 0.6643 4733TIP3 OH270772 3.365 5.026 9.791 0.3731 -0.0798 -0.3845 4733TIP3 H170773 3.411 5.099 9.834 1.1126 -1.1154 0.6611 4733TIP3 H270774 3.358 4.960 9.860 0.1882 -1.1969 -1.4578 4734TIP3 OH270775 10.806 5.427 12.334 -0.0257 -0.0612 0.1264 4734TIP3 H170776 10.803 5.494 12.403 1.3528 -2.8009 3.1074 4734TIP3 H270777 10.888 5.380 12.349 0.7171 -0.4355 -3.9399 4735TIP3 OH270778 3.794 2.994 13.405 0.8686 -0.0205 0.5107 4735TIP3 H170779 3.785 3.086 13.431 2.1283 -0.1357 1.4381 4735TIP3 H270780 3.712 2.974 13.360 -0.9185 0.5979 3.2504 4736TIP3 OH270781 10.931 8.044 8.555 0.0206 -0.0675 -0.9106 4736TIP3 H170782 10.955 7.996 8.476 0.4852 0.0254 -0.8270 4736TIP3 H270783 10.846 8.009 8.580 -1.4689 1.7449 -2.9917 4737TIP3 OH270784 8.363 1.404 9.555 -0.4335 0.2906 0.1290 4737TIP3 H170785 8.294 1.446 9.605 0.2454 -0.1063 1.4489 4737TIP3 H270786 8.373 1.459 9.477 -2.6129 0.0199 -0.4002 4738TIP3 OH270787 5.688 2.073 9.634 -0.5281 -0.6018 -0.8388 4738TIP3 H170788 5.689 1.996 9.577 -1.1808 -1.8161 0.6937 4738TIP3 H270789 5.710 2.039 9.721 0.2669 1.1486 -0.3041 4739TIP3 OH270790 1.818 8.997 1.490 0.5947 0.4182 -0.8375 4739TIP3 H170791 1.723 8.986 1.488 0.7238 -0.9520 -0.5964 4739TIP3 H270792 1.840 8.997 1.584 0.9564 -0.6871 -0.9093 4740TIP3 OH270793 9.149 9.570 12.184 0.4280 0.8557 0.2662 4740TIP3 H170794 9.084 9.640 12.173 -0.0796 0.6087 1.4822 4740TIP3 H270795 9.102 9.490 12.160 -0.0508 0.5659 2.0000 4741TIP3 OH270796 5.520 10.106 10.863 -0.0930 -0.0648 0.3749 4741TIP3 H170797 5.556 10.102 10.775 -0.1635 0.6346 0.3089 4741TIP3 H270798 5.548 10.024 10.904 1.2645 0.2866 0.2056 4742TIP3 OH270799 8.549 8.522 10.279 -0.7329 -0.3398 0.2654 4742TIP3 H170800 8.591 8.437 10.270 1.8471 0.9084 -0.9479 4742TIP3 H270801 8.601 8.567 10.346 0.9743 1.7703 -2.2708 4743TIP3 OH270802 0.438 0.541 13.257 0.0263 -0.4116 -0.0731 4743TIP3 H170803 0.498 0.595 13.206 -0.2782 -1.6959 -1.9008 4743TIP3 H270804 0.409 0.598 13.328 1.2181 1.1518 -0.7700 4744TIP3 OH270805 4.769 11.035 3.013 0.3732 0.5131 -0.4840 4744TIP3 H170806 4.740 10.947 2.990 0.9590 0.6524 -1.8047 4744TIP3 H270807 4.842 11.052 2.955 0.2818 1.8740 -0.2223 4745TIP3 OH270808 11.266 7.331 1.592 0.6024 -0.9217 -0.7615 4745TIP3 H170809 11.210 7.391 1.542 -0.5023 -1.2816 -0.0012 4745TIP3 H270810 11.205 7.285 1.650 1.7815 -0.8818 0.5514 4746TIP3 OH270811 8.921 5.580 12.547 0.3236 0.3933 0.0389 4746TIP3 H170812 8.999 5.592 12.600 0.1165 1.3679 0.1553 4746TIP3 H270813 8.953 5.540 12.466 0.9385 0.7302 0.1068 4747TIP3 OH270814 5.249 10.924 9.477 -0.0070 -0.0919 -0.2497 4747TIP3 H170815 5.211 10.876 9.551 0.0440 -3.6708 -2.3228 4747TIP3 H270816 5.177 10.932 9.415 0.1929 2.0272 -0.2632 4748TIP3 OH270817 6.737 9.775 0.463 -0.3995 0.2403 -0.0056 4748TIP3 H170818 6.742 9.680 0.474 -1.4492 0.2989 1.3263 4748TIP3 H270819 6.762 9.809 0.549 0.0189 1.1763 -0.4941 4749TIP3 OH270820 5.482 4.547 2.718 0.3060 0.2103 -0.3095 4749TIP3 H170821 5.518 4.636 2.712 1.0379 -0.1397 -1.5630 4749TIP3 H270822 5.497 4.509 2.631 0.4344 -1.2995 0.3371 4750TIP3 OH270823 0.148 1.021 12.972 -0.1211 -0.1652 0.4720 4750TIP3 H170824 0.212 1.046 12.906 -0.7062 0.7542 0.2373 4750TIP3 H270825 0.171 0.931 12.995 2.1221 0.5819 1.4106 4751TIP3 OH270826 2.726 2.767 11.910 -0.2288 -0.6972 -0.1992 4751TIP3 H170827 2.702 2.798 11.822 -0.6844 -0.4408 0.0076 4751TIP3 H270828 2.786 2.695 11.895 -1.2793 -1.4855 -0.7566 4752TIP3 OH270829 5.599 8.652 9.727 -0.8749 0.5697 -0.8291 4752TIP3 H170830 5.548 8.722 9.766 0.7195 0.8558 0.8975 4752TIP3 H270831 5.683 8.692 9.706 -0.0379 -0.7142 -0.1057 4753TIP3 OH270832 0.189 3.251 13.302 0.0546 0.1920 -0.6983 4753TIP3 H170833 0.169 3.328 13.355 0.6437 -1.5097 2.1987 4753TIP3 H270834 0.284 3.255 13.288 0.1360 -0.1594 -0.2635 4754TIP3 OH270835 10.436 4.741 10.078 0.3493 0.0286 0.1189 4754TIP3 H170836 10.361 4.681 10.076 -0.7783 1.3957 -1.5465 4754TIP3 H270837 10.425 4.788 10.161 -0.7159 0.2786 -0.1448 4755TIP3 OH270838 4.880 2.231 9.108 0.0888 -1.0363 0.0928 4755TIP3 H170839 4.906 2.302 9.166 -2.1268 -0.0638 -0.0378 4755TIP3 H270840 4.892 2.152 9.161 -0.0538 -0.3408 1.1917 4756TIP3 OH270841 5.196 3.322 10.671 0.2599 0.4128 0.7216 4756TIP3 H170842 5.147 3.317 10.589 -1.1124 0.4846 1.4995 4756TIP3 H270843 5.252 3.244 10.672 0.4237 0.5114 -0.3500 4757TIP3 OH270844 4.883 10.791 2.324 -0.1531 -0.0079 0.1775 4757TIP3 H170845 4.956 10.730 2.333 -0.8198 -0.8258 0.1425 4757TIP3 H270846 4.921 10.877 2.343 0.6184 -0.5241 1.0286 4758TIP3 OH270847 5.678 8.914 10.342 0.5509 0.5001 0.0780 4758TIP3 H170848 5.622 8.947 10.412 -1.0509 0.0414 -0.9529 4758TIP3 H270849 5.665 8.820 10.342 1.8981 0.2894 0.2704 4759TIP3 OH270850 6.823 11.336 9.207 0.0304 0.2282 0.4817 4759TIP3 H170851 6.861 11.264 9.157 -0.2128 1.6873 -1.9568 4759TIP3 H270852 6.886 11.351 9.278 0.7177 -1.5099 0.2857 4760TIP3 OH270853 2.091 6.314 7.820 -0.2154 0.1179 -0.2640 4760TIP3 H170854 2.096 6.400 7.861 -1.3585 0.9272 -1.7142 4760TIP3 H270855 1.998 6.295 7.814 -0.0154 -0.7520 -0.9271 4761TIP3 OH270856 10.371 4.086 9.440 -0.1415 -0.0330 -0.1208 4761TIP3 H170857 10.442 4.031 9.474 -1.0319 -0.7572 0.6327 4761TIP3 H270858 10.403 4.116 9.355 1.2319 0.0023 0.3829 4762TIP3 OH270859 3.854 7.680 9.155 0.4587 0.4986 -0.2672 4762TIP3 H170860 3.762 7.686 9.177 0.7348 3.5368 0.5336 4762TIP3 H270861 3.897 7.657 9.238 0.5671 1.2207 -0.1127 4763TIP3 OH270862 3.321 9.096 10.696 -0.1286 0.1318 -0.3485 4763TIP3 H170863 3.395 9.046 10.660 -0.1667 -0.2825 0.1344 4763TIP3 H270864 3.348 9.187 10.690 0.2142 0.0129 -0.6423 4764TIP3 OH270865 6.928 3.719 12.066 0.0574 0.3352 -0.4920 4764TIP3 H170866 6.877 3.768 12.130 0.1335 1.5268 -1.3023 4764TIP3 H270867 6.879 3.730 11.984 -0.0707 -1.1997 -0.6510 4765TIP3 OH270868 9.523 8.520 12.998 -0.5799 -0.7158 -0.8790 4765TIP3 H170869 9.495 8.566 13.077 -0.7487 -0.4062 -1.1157 4765TIP3 H270870 9.540 8.430 13.027 1.0217 -0.2094 -0.1367 4766TIP3 OH270871 5.328 6.179 8.518 0.5293 -0.3851 -0.2091 4766TIP3 H170872 5.351 6.087 8.502 1.1483 -0.1764 -0.5445 4766TIP3 H270873 5.294 6.180 8.608 1.9258 -0.7024 0.3439 4767TIP3 OH270874 1.331 2.063 10.644 0.1734 0.4034 -0.3419 4767TIP3 H170875 1.385 2.119 10.588 1.1040 -0.7625 -0.6449 4767TIP3 H270876 1.385 1.985 10.659 -0.8381 -0.1346 0.5952 4768TIP3 OH270877 4.114 5.942 10.112 -0.2449 -0.0424 0.1846 4768TIP3 H170878 4.125 6.021 10.164 0.6335 1.5841 -2.3117 4768TIP3 H270879 4.079 5.972 10.028 -2.1320 -2.5952 -0.0758 4769TIP3 OH270880 4.591 6.027 11.317 -0.1292 1.0398 0.2829 4769TIP3 H170881 4.616 6.003 11.228 -1.2749 2.3748 -0.4497 4769TIP3 H270882 4.550 5.948 11.353 0.2382 0.5249 -0.4201 4770TIP3 OH270883 0.381 8.268 10.357 -0.4087 0.4404 -0.6539 4770TIP3 H170884 0.428 8.329 10.300 -1.5160 0.3358 -1.7509 4770TIP3 H270885 0.293 8.305 10.363 -0.7967 -0.4877 -0.4635 4771TIP3 OH270886 9.873 5.363 12.283 0.2982 -0.4934 0.3299 4771TIP3 H170887 9.954 5.411 12.298 2.2536 -3.2149 -0.7011 4771TIP3 H270888 9.826 5.414 12.218 1.8284 0.5169 -0.0404 4772TIP3 OH270889 4.675 8.092 9.503 -0.6305 -0.4210 0.0492 4772TIP3 H170890 4.710 8.181 9.504 -0.5261 -0.4674 0.6492 4772TIP3 H270891 4.595 8.099 9.451 0.2586 -0.3153 -1.3717 4773TIP3 OH270892 9.799 7.421 11.746 -0.1422 -0.1025 -0.5975 4773TIP3 H170893 9.875 7.371 11.773 0.8300 2.1532 1.1342 4773TIP3 H270894 9.804 7.423 11.650 0.0000 -2.8188 -0.7218 4774TIP3 OH270895 6.964 1.502 3.359 0.6029 -0.5738 0.2787 4774TIP3 H170896 6.871 1.514 3.338 1.0308 -1.5513 -2.5771 4774TIP3 H270897 6.964 1.470 3.449 -1.5145 3.4182 1.9849 4775TIP3 OH270898 5.892 5.440 10.906 -0.6667 -0.0834 0.0718 4775TIP3 H170899 5.906 5.349 10.933 0.2987 0.2928 0.8848 4775TIP3 H270900 5.866 5.484 10.987 -3.2853 -0.0256 -0.6933 4776TIP3 OH270901 1.185 2.026 12.580 -0.0741 0.2042 -0.5248 4776TIP3 H170902 1.145 2.050 12.664 1.4095 2.7553 -0.4136 4776TIP3 H270903 1.142 2.082 12.516 1.0353 0.6505 -0.9013 4777TIP3 OH270904 7.651 3.718 10.028 -0.5037 0.0487 -0.1996 4777TIP3 H170905 7.585 3.706 10.097 -0.0691 -0.4435 0.1379 4777TIP3 H270906 7.734 3.716 10.075 -0.2011 -0.3190 -0.7515 4778TIP3 OH270907 5.969 8.901 9.937 0.0919 -0.1061 0.4334 4778TIP3 H170908 6.020 8.979 9.956 -0.5559 0.6664 -0.8323 4778TIP3 H270909 6.025 8.850 9.878 -0.1688 0.2703 -0.1578 4779TIP3 OH270910 9.173 5.933 10.399 -0.4268 0.1319 -0.1854 4779TIP3 H170911 9.097 5.974 10.360 -0.4275 -0.2929 -0.6520 4779TIP3 H270912 9.242 5.999 10.394 -0.6063 0.3098 -0.3022 4780TIP3 OH270913 6.627 10.217 9.810 -0.4850 -0.0794 0.4749 4780TIP3 H170914 6.655 10.272 9.737 -1.4571 0.0258 0.1585 4780TIP3 H270915 6.548 10.174 9.778 1.4941 -3.5989 -0.2380 4781TIP3 OH270916 4.693 8.864 13.573 0.0731 -0.1784 0.3851 4781TIP3 H170917 4.742 8.834 13.497 -0.6342 0.7648 -0.4718 4781TIP3 H270918 4.621 8.802 13.582 -0.6856 0.5241 -0.6351 4782TIP3 OH270919 11.493 6.791 11.826 0.3387 0.3372 0.2894 4782TIP3 H170920 11.569 6.782 11.768 -0.2016 1.2326 -0.5799 4782TIP3 H270921 11.528 6.775 11.914 1.0366 -1.7894 -0.3082 4783TIP3 OH270922 3.385 5.460 11.715 0.3919 0.0106 -0.3578 4783TIP3 H170923 3.440 5.410 11.655 0.9765 -0.8239 0.8227 4783TIP3 H270924 3.323 5.395 11.749 -1.8059 1.0398 -2.1132 4784TIP3 OH270925 0.523 6.444 0.172 -0.0066 0.1077 0.8789 4784TIP3 H170926 0.496 6.381 0.104 1.1595 -1.6683 1.9618 4784TIP3 H270927 0.476 6.524 0.151 -2.7383 -1.5256 0.2267 4785TIP3 OH270928 0.793 0.673 9.925 0.4799 -0.2689 -0.1340 4785TIP3 H170929 0.873 0.626 9.947 0.4829 -0.8338 -1.2742 4785TIP3 H270930 0.812 0.714 9.840 -0.3095 -0.0958 -0.2332 4786TIP3 OH270931 0.346 8.064 11.158 -0.5204 0.2392 0.2823 4786TIP3 H170932 0.433 8.045 11.192 -0.7073 -1.5169 -0.0965 4786TIP3 H270933 0.292 8.079 11.236 -0.3076 -0.7486 0.6348 4787TIP3 OH270934 0.685 2.717 1.573 -0.1759 0.5496 -0.0954 4787TIP3 H170935 0.707 2.763 1.492 0.8104 1.2708 0.5649 4787TIP3 H270936 0.742 2.756 1.639 0.0590 -1.0023 0.6663 4788TIP3 OH270937 3.057 11.275 13.159 0.5084 -0.3632 0.9045 4788TIP3 H170938 3.126 11.268 13.094 0.2177 -1.6913 0.7145 4788TIP3 H270939 2.976 11.281 13.108 0.4215 0.5483 1.1338 4789TIP3 OH270940 4.111 6.248 3.191 -0.4114 -0.3430 0.1171 4789TIP3 H170941 4.157 6.166 3.172 0.0569 -0.4582 1.5873 4789TIP3 H270942 4.021 6.221 3.211 -0.5999 -0.3457 -0.7126 4790TIP3 OH270943 8.653 9.103 10.145 1.0108 -0.1594 0.1377 4790TIP3 H170944 8.636 9.073 10.234 2.8359 -1.5713 0.0740 4790TIP3 H270945 8.688 9.025 10.101 1.5834 0.9255 -1.3853 4791TIP3 OH270946 3.549 6.732 9.926 -0.0380 0.2137 -0.0536 4791TIP3 H170947 3.629 6.750 9.876 0.7081 1.9745 1.6279 4791TIP3 H270948 3.478 6.766 9.870 0.5333 0.0382 -0.9050 4792TIP3 OH270949 9.635 1.729 13.514 -0.2514 0.6350 1.2872 4792TIP3 H170950 9.636 1.755 13.606 0.5416 -0.2433 1.5331 4792TIP3 H270951 9.563 1.667 13.507 0.5827 -0.3901 1.6335 4793TIP3 OH270952 0.452 1.181 11.129 -0.0984 -0.3458 -0.6673 4793TIP3 H170953 0.360 1.166 11.151 -0.2703 -0.6365 -1.5272 4793TIP3 H270954 0.500 1.167 11.211 -0.6895 -1.4639 -0.4989 4794TIP3 OH270955 7.615 9.540 0.835 0.2949 0.1957 0.3891 4794TIP3 H170956 7.537 9.564 0.785 -0.0108 0.2359 0.8781 4794TIP3 H270957 7.582 9.524 0.923 0.3891 -2.5736 -0.0027 4795TIP3 OH270958 1.401 1.703 11.127 -0.0015 -0.4375 -0.8885 4795TIP3 H170959 1.407 1.770 11.195 2.3175 -0.7339 -0.7348 4795TIP3 H270960 1.349 1.744 11.058 0.7212 1.2447 -0.4760 4796TIP3 OH270961 5.871 6.823 12.857 0.0435 0.2133 0.2028 4796TIP3 H170962 5.831 6.818 12.944 -0.7747 -1.5797 -0.2375 4796TIP3 H270963 5.823 6.892 12.812 -0.8880 -0.2237 0.5117 4797TIP3 OH270964 7.876 2.641 10.759 0.5955 0.6244 0.6251 4797TIP3 H170965 7.904 2.699 10.688 1.9957 -0.3007 0.3765 4797TIP3 H270966 7.939 2.657 10.829 -0.9932 1.7968 1.8534 4798TIP3 OH270967 0.200 3.626 9.374 0.2563 -0.3239 -0.5091 4798TIP3 H170968 0.272 3.565 9.357 0.1463 -0.2619 -1.2070 4798TIP3 H270969 0.134 3.573 9.418 1.0055 -0.2206 0.7925 4799TIP3 OH270970 6.981 1.783 12.267 0.0532 0.4754 0.2771 4799TIP3 H170971 6.942 1.698 12.289 0.7257 0.0212 -0.2403 4799TIP3 H270972 7.041 1.764 12.195 2.9569 0.6916 2.4339 4800TIP3 OH270973 2.137 10.389 11.138 -0.5549 -0.5512 0.3144 4800TIP3 H170974 2.231 10.376 11.134 -0.4758 0.0396 0.0425 4800TIP3 H270975 2.099 10.303 11.121 -0.1241 -0.0949 -4.2839 4801TIP3 OH270976 3.414 9.449 11.320 -0.5574 0.1400 -0.1677 4801TIP3 H170977 3.505 9.426 11.340 -0.9497 -0.5918 0.9185 4801TIP3 H270978 3.380 9.373 11.272 -1.3917 -0.9640 2.0008 4802TIP3 OH270979 3.309 8.240 10.733 -0.5785 0.0451 0.0761 4802TIP3 H170980 3.285 8.311 10.674 -0.2230 1.0810 1.1303 4802TIP3 H270981 3.366 8.183 10.681 -1.4831 0.1208 -1.0081 4803TIP3 OH270982 0.432 3.127 10.272 -0.2624 0.2433 -0.1334 4803TIP3 H170983 0.441 3.039 10.236 -0.8748 0.1409 -0.0474 4803TIP3 H270984 0.459 3.119 10.363 -0.4053 0.1292 -0.1029 4804TIP3 OH270985 2.214 11.245 8.871 -0.0401 -0.4198 -0.2583 4804TIP3 H170986 2.130 11.274 8.835 -0.4533 -2.6854 -1.3345 4804TIP3 H270987 2.261 11.325 8.892 -1.4529 0.9435 -2.0474 4805TIP3 OH270988 10.911 5.270 3.408 0.1295 0.0056 -0.1103 4805TIP3 H170989 10.934 5.221 3.329 -0.1446 -0.4205 0.0761 4805TIP3 H270990 10.931 5.211 3.481 0.3747 0.3939 0.1469 4806TIP3 OH270991 0.068 2.761 9.104 0.2112 -0.0858 0.0464 4806TIP3 H170992 -0.025 2.780 9.112 0.2007 0.1764 -0.6590 4806TIP3 H270993 0.087 2.704 9.178 -0.5694 -0.3700 0.0352 4807TIP3 OH270994 7.982 8.757 1.603 0.4266 0.7062 -0.3764 4807TIP3 H170995 8.012 8.730 1.690 -1.9464 -0.2314 0.2258 4807TIP3 H270996 8.049 8.819 1.573 2.5827 -0.7996 1.0533 4808TIP3 OH270997 2.639 9.921 10.004 0.0658 0.4003 0.0218 4808TIP3 H170998 2.725 9.943 10.041 -0.3486 0.0723 1.2164 4808TIP3 H270999 2.581 9.916 10.080 -0.5864 -1.3502 -0.5439 4809TIP3 OH271000 5.718 4.036 11.917 -0.5558 -0.5723 0.1500 4809TIP3 H171001 5.633 4.076 11.898 -1.1081 -2.2268 -1.1642 4809TIP3 H271002 5.724 3.963 11.855 2.0540 -0.2227 -0.0957 4810TIP3 OH271003 5.019 9.682 12.919 0.3063 0.3326 -0.5872 4810TIP3 H171004 4.982 9.732 12.992 -1.4237 0.3806 -1.4381 4810TIP3 H271005 4.950 9.619 12.896 0.8745 0.2181 -2.0664 4811TIP3 OH271006 4.445 9.408 0.250 -0.1345 0.1736 -0.1649 4811TIP3 H171007 4.505 9.425 0.322 1.2357 -0.2667 -1.1577 4811TIP3 H271008 4.433 9.313 0.250 -2.3765 0.3881 1.1744 4812TIP3 OH271009 2.996 7.972 0.477 0.2910 0.0654 -0.4824 4812TIP3 H171010 3.054 7.896 0.480 -0.0816 -0.2040 2.1655 4812TIP3 H271011 2.966 7.983 0.567 0.7344 3.6965 -0.6298 4813TIP3 OH271012 9.948 0.923 0.402 -0.0624 0.5301 -0.2580 4813TIP3 H171013 9.990 0.998 0.360 1.2104 0.1090 0.2204 4813TIP3 H271014 9.926 0.953 0.490 1.0438 0.1635 0.1574 4814TIP3 OH271015 2.162 4.705 11.414 -0.0068 -0.2135 0.1665 4814TIP3 H171016 2.184 4.774 11.351 2.5813 -2.1276 -1.2623 4814TIP3 H271017 2.197 4.736 11.497 1.8418 -0.0638 -0.6207 4815TIP3 OH271018 2.624 8.205 10.942 -0.2695 0.1240 0.4970 4815TIP3 H171019 2.542 8.175 10.903 0.7304 1.7156 -3.3266 4815TIP3 H271020 2.644 8.286 10.894 3.3979 -0.0581 1.4745 4816TIP3 OH271021 10.232 0.261 11.967 -0.5842 -0.4153 -0.0983 4816TIP3 H171022 10.269 0.349 11.964 -0.0415 -0.6445 -0.5139 4816TIP3 H271023 10.237 0.230 11.876 1.1949 -1.6481 0.3581 4817TIP3 OH271024 2.277 10.241 9.163 -0.5405 0.2111 -0.2289 4817TIP3 H171025 2.216 10.188 9.112 0.6979 1.2041 -2.9901 4817TIP3 H271026 2.257 10.332 9.138 0.2951 0.7378 0.8908 4818TIP3 OH271027 2.221 9.437 11.698 -0.3889 0.1117 -0.0123 4818TIP3 H171028 2.160 9.380 11.652 -0.4004 0.0586 0.0686 4818TIP3 H271029 2.199 9.425 11.790 -0.7199 0.6186 -0.0222 4819TIP3 OH271030 0.974 10.594 1.899 -0.0702 0.1517 -0.1563 4819TIP3 H171031 1.033 10.522 1.924 -1.9288 -0.6409 2.3108 4819TIP3 H271032 0.887 10.553 1.894 -1.0889 2.1066 0.7452 4820TIP3 OH271033 4.299 9.384 12.730 0.3456 0.0853 -0.3401 4820TIP3 H171034 4.260 9.356 12.813 0.2099 0.7787 -0.1663 4820TIP3 H271035 4.236 9.447 12.694 1.8339 2.1699 0.5276 4821TIP3 OH271036 4.305 10.310 10.503 0.2208 -0.9007 -0.6327 4821TIP3 H171037 4.358 10.317 10.423 -0.9175 1.3627 -1.2605 4821TIP3 H271038 4.368 10.283 10.570 1.2075 -2.8668 -2.2431 4822TIP3 OH271039 1.154 11.394 0.084 -0.0114 0.2783 -0.2892 4822TIP3 H171040 1.072 11.415 0.130 0.4484 0.2199 0.5818 4822TIP3 H271041 1.192 11.322 0.134 -1.3555 -2.5258 -3.0127 4823TIP3 OH271042 10.286 9.086 10.389 0.1189 0.4816 0.2833 4823TIP3 H171043 10.206 9.035 10.377 -1.0455 2.4506 -1.0030 4823TIP3 H271044 10.273 9.132 10.472 -0.2419 1.0093 -0.0559 4824TIP3 OH271045 5.877 2.978 9.064 -0.1248 -0.1481 -0.1339 4824TIP3 H171046 5.787 2.960 9.035 -0.2903 -0.0195 0.2757 4824TIP3 H271047 5.876 2.955 9.157 -0.4126 2.1016 0.4806 4825TIP3 OH271048 7.776 2.926 12.413 -0.2577 -0.2526 0.1558 4825TIP3 H171049 7.785 3.021 12.425 0.5876 -0.2332 -0.4527 4825TIP3 H271050 7.831 2.888 12.481 -0.4102 -0.2934 0.2548 4826TIP3 OH271051 9.486 3.401 11.849 -0.5531 -0.2483 -0.1251 4826TIP3 H171052 9.487 3.464 11.777 -0.8945 -0.4965 -0.3504 4826TIP3 H271053 9.496 3.454 11.928 1.3154 -0.0854 -0.4200 4827TIP3 OH271054 0.758 0.386 12.905 0.1411 0.1133 -0.0394 4827TIP3 H171055 0.806 0.328 12.845 0.9320 0.5933 0.1209 4827TIP3 H271056 0.818 0.398 12.979 -0.0594 1.0532 -0.0238 4828TIP3 OH271057 6.415 6.698 12.579 0.4360 0.1034 0.4404 4828TIP3 H171058 6.462 6.635 12.524 -1.1288 -0.4181 -0.3801 4828TIP3 H271059 6.483 6.743 12.629 1.7125 -1.1450 -0.1193 4829TIP3 OH271060 3.464 6.574 10.386 -0.5143 -0.3561 -0.4460 4829TIP3 H171061 3.539 6.522 10.357 -1.3832 -1.3262 -1.0176 4829TIP3 H271062 3.453 6.640 10.318 -0.0687 -0.0999 -0.2694 4830TIP3 OH271063 2.507 9.649 8.858 0.0557 0.0113 0.3038 4830TIP3 H171064 2.521 9.554 8.850 -2.5344 -0.5640 1.5498 4830TIP3 H271065 2.577 9.678 8.918 0.6212 -1.1744 0.2493 4831TIP3 OH271066 1.291 7.593 12.065 0.2645 0.1061 0.3411 4831TIP3 H171067 1.216 7.576 12.122 0.5115 1.5315 1.1494 4831TIP3 H271068 1.254 7.642 11.991 0.0619 -1.1093 -0.3811 4832TIP3 OH271069 4.153 5.649 8.606 0.2152 -0.6888 -0.2219 4832TIP3 H171070 4.117 5.561 8.613 -0.0746 -0.8372 -2.7852 4832TIP3 H271071 4.248 5.636 8.610 0.1540 -0.9182 0.8661 4833TIP3 OH271072 1.910 10.847 0.364 0.1789 0.6244 -0.5927 4833TIP3 H171073 1.867 10.822 0.282 -0.3258 1.4234 -0.5789 4833TIP3 H271074 1.859 10.803 0.432 -0.2147 1.0373 -0.6198 4834TIP3 OH271075 7.663 7.487 10.687 0.8275 -0.2741 0.5062 4834TIP3 H171076 7.658 7.488 10.783 -0.4087 0.0988 0.4563 4834TIP3 H271077 7.647 7.578 10.662 1.3092 -0.3430 -0.0522 4835TIP3 OH271078 2.430 9.021 0.528 0.7270 0.0676 0.4885 4835TIP3 H171079 2.464 8.935 0.551 0.0456 -0.1147 0.7988 4835TIP3 H271080 2.501 9.081 0.551 0.8105 -0.3037 1.2189 4836TIP3 OH271081 6.319 4.058 12.284 0.1228 0.0969 0.0611 4836TIP3 H171082 6.247 4.041 12.345 -0.8830 2.2675 -0.4690 4836TIP3 H271083 6.343 3.971 12.251 -0.6209 -0.9203 2.0248 4837TIP3 OH271084 11.135 10.893 9.979 -0.2652 0.1910 -0.3349 4837TIP3 H171085 11.041 10.901 9.961 -0.5312 -0.6410 0.5575 4837TIP3 H271086 11.141 10.892 10.075 0.5967 -0.3161 -0.3801 4838TIP3 OH271087 9.448 2.714 9.831 -0.3056 -0.2106 -0.0126 4838TIP3 H171088 9.539 2.688 9.841 1.0747 4.3831 2.3783 4838TIP3 H271089 9.413 2.712 9.920 -1.2038 1.9025 -0.2622 4839TIP3 OH271090 4.615 10.300 0.971 0.0081 -0.2313 0.1244 4839TIP3 H171091 4.681 10.369 0.982 0.4113 -0.0563 -2.7778 4839TIP3 H271092 4.536 10.336 1.011 0.3065 1.8033 -0.9897 4840TIP3 OH271093 3.141 8.204 10.957 0.1446 -0.4057 -0.0010 4840TIP3 H171094 3.219 8.236 10.912 -0.7144 1.0571 -0.5159 4840TIP3 H271095 3.127 8.267 11.028 -0.6296 -0.5776 0.0081 4841TIP3 OH271096 0.348 8.867 10.483 0.2855 0.1633 0.4537 4841TIP3 H171097 0.411 8.888 10.552 0.3232 -1.3080 0.8874 4841TIP3 H271098 0.396 8.810 10.423 -0.7264 -1.3681 1.0338 4842TIP3 OH271099 2.562 5.863 1.770 -0.3259 -0.0006 -0.0301 4842TIP3 H171100 2.615 5.924 1.821 -1.0120 -0.2606 1.0297 4842TIP3 H271101 2.610 5.781 1.773 -0.1198 0.1133 -0.2185 4843TIP3 OH271102 8.639 4.326 4.400 -0.6955 0.1374 -0.0908 4843TIP3 H171103 8.631 4.366 4.487 -2.5446 -1.0464 0.3420 4843TIP3 H271104 8.723 4.356 4.368 0.3712 0.0673 2.4034 4844TIP3 OH271105 3.634 5.782 10.493 0.3320 0.4480 0.2214 4844TIP3 H171106 3.541 5.801 10.502 0.2506 0.2988 -0.2886 4844TIP3 H271107 3.667 5.777 10.583 -0.3320 -0.4308 0.4200 4845TIP3 OH271108 4.546 5.412 10.579 -0.0343 0.1539 0.4873 4845TIP3 H171109 4.629 5.444 10.614 -0.5274 3.4709 -0.9531 4845TIP3 H271110 4.571 5.344 10.517 1.5419 0.5413 0.6583 4846TIP3 OH271111 2.878 4.848 4.280 0.3067 -0.4559 0.1311 4846TIP3 H171112 2.891 4.878 4.191 -1.2240 -0.1124 0.0000 4846TIP3 H271113 2.872 4.928 4.332 -0.2021 -0.6154 0.3231 4847TIP3 OH271114 4.021 1.427 11.483 -0.1469 0.5857 -0.3487 4847TIP3 H171115 4.077 1.425 11.561 -0.2004 0.3989 -0.3150 4847TIP3 H271116 4.047 1.507 11.438 0.7793 0.0510 -0.7888 4848TIP3 OH271117 5.100 4.185 13.197 0.1186 -0.3652 0.0108 4848TIP3 H171118 5.152 4.261 13.172 -0.7484 0.5203 0.8601 4848TIP3 H271119 5.166 4.118 13.217 0.9734 0.7580 1.1613 4849TIP3 OH271120 10.926 10.218 0.924 0.1223 -0.2287 0.3747 4849TIP3 H171121 10.926 10.310 0.948 0.2305 0.1526 -1.0314 4849TIP3 H271122 10.856 10.209 0.860 1.0448 -0.8046 -0.6045 4850TIP3 OH271123 3.702 2.411 8.730 0.1577 0.2397 -0.2114 4850TIP3 H171124 3.698 2.323 8.692 0.2843 0.2716 -0.2981 4850TIP3 H271125 3.795 2.432 8.731 0.0736 0.7132 -0.9754 4851TIP3 OH271126 1.262 7.883 3.671 -0.1736 0.3823 -0.2177 4851TIP3 H171127 1.226 7.888 3.583 0.2112 -1.6120 -0.5452 4851TIP3 H271128 1.339 7.826 3.663 -2.1483 -2.9604 1.8914 4852TIP3 OH271129 10.968 6.958 10.766 -0.3295 0.2142 -0.4014 4852TIP3 H171130 11.059 6.930 10.772 -0.6635 -0.5819 2.5274 4852TIP3 H271131 10.917 6.877 10.777 -1.3630 0.9939 0.7708 4853TIP3 OH271132 2.034 4.857 8.190 0.2852 0.2381 0.4841 4853TIP3 H171133 1.961 4.858 8.253 0.7025 0.3122 0.9792 4853TIP3 H271134 2.071 4.769 8.197 -1.7088 -0.9208 -2.1064 4854TIP3 OH271135 11.516 3.681 11.664 0.0589 -0.0339 -0.3180 4854TIP3 H171136 11.587 3.730 11.623 0.5283 -0.3124 0.1546 4854TIP3 H271137 11.539 3.679 11.757 -1.4907 1.4708 0.1589 4855TIP3 OH271138 2.622 8.119 0.628 -0.3520 -0.2936 0.1018 4855TIP3 H171139 2.652 8.028 0.627 1.4740 0.0362 4.1210 4855TIP3 H271140 2.527 8.113 0.621 -0.3069 -2.5821 0.6163 4856TIP3 OH271141 3.726 0.893 9.915 0.6566 -0.1929 -0.2263 4856TIP3 H171142 3.700 0.826 9.852 -0.0531 -1.4620 1.3391 4856TIP3 H271143 3.778 0.955 9.864 1.2546 -1.8649 -1.7682 4857TIP3 OH271144 5.249 4.417 3.847 0.1602 0.0170 0.5722 4857TIP3 H171145 5.166 4.382 3.880 -2.2781 2.0680 -2.7283 4857TIP3 H271146 5.277 4.355 3.780 0.8626 -0.2554 1.1133 4858TIP3 OH271147 4.574 7.458 10.658 0.0817 -0.2467 -0.0048 4858TIP3 H171148 4.524 7.537 10.638 1.7218 0.9108 0.2429 4858TIP3 H271149 4.664 7.479 10.633 0.5420 -2.1188 -0.1185 4859TIP3 OH271150 4.571 10.466 0.663 -0.1369 0.0332 -0.2600 4859TIP3 H171151 4.572 10.422 0.578 -0.5243 -2.3805 0.8874 4859TIP3 H271152 4.664 10.479 0.684 0.0157 -0.8443 -0.3598 4860TIP3 OH271153 2.523 2.224 12.633 -0.0671 -0.1464 0.7096 4860TIP3 H171154 2.498 2.302 12.583 2.0961 -0.8419 -1.6409 4860TIP3 H271155 2.605 2.250 12.677 0.8471 -1.1251 -0.3547 4861TIP3 OH271156 3.647 8.907 11.819 0.1642 -0.2977 -0.6766 4861TIP3 H171157 3.629 8.988 11.771 2.5618 0.1433 -0.9632 4861TIP3 H271158 3.584 8.844 11.783 -0.7953 1.0579 -1.4787 4862TIP3 OH271159 7.706 7.115 11.618 -0.0393 -0.3676 0.0846 4862TIP3 H171160 7.772 7.185 11.628 1.5029 -1.5554 -1.3072 4862TIP3 H271161 7.688 7.087 11.708 1.1711 0.1545 0.5150 4863TIP3 OH271162 0.057 3.526 13.207 -0.1207 0.0735 0.3171 4863TIP3 H171163 0.010 3.456 13.252 -0.0785 0.0636 0.3464 4863TIP3 H271164 0.044 3.508 13.114 0.3343 -0.2854 0.3142 4864TIP3 OH271165 4.505 10.725 13.117 0.1193 -0.0694 -0.3097 4864TIP3 H171166 4.589 10.680 13.108 -0.4426 -1.3660 0.6460 4864TIP3 H271167 4.445 10.675 13.061 0.1326 1.3279 -1.6265 4865TIP3 OH271168 1.487 9.410 11.222 -0.1881 -0.0280 0.1373 4865TIP3 H171169 1.402 9.365 11.224 0.3914 -1.1023 1.4127 4865TIP3 H271170 1.541 9.358 11.163 0.0349 -0.1962 0.4852 4866TIP3 OH271171 6.879 8.008 0.818 0.4176 -0.1285 -0.2298 4866TIP3 H171172 6.861 8.034 0.727 -1.1393 -0.7871 -0.1410 4866TIP3 H271173 6.815 8.057 0.870 -1.5205 -2.7939 0.0920 4867TIP3 OH271174 6.979 5.379 10.122 0.1434 -0.0095 -0.1937 4867TIP3 H171175 7.050 5.349 10.178 0.6015 2.7501 0.9111 4867TIP3 H271176 6.899 5.352 10.167 0.4618 -1.3369 -0.3833 4868TIP3 OH271177 5.543 2.525 9.296 0.9676 -0.2859 0.0348 4868TIP3 H171178 5.561 2.619 9.289 1.4703 -0.3548 0.3828 4868TIP3 H271179 5.629 2.485 9.311 0.6686 -0.7239 0.6250 4869TIP3 OH271180 4.658 7.192 11.800 0.1755 -0.1287 -0.2526 4869TIP3 H171181 4.695 7.104 11.795 -0.1670 -0.2755 -0.2613 4869TIP3 H271182 4.677 7.231 11.715 1.5911 0.3251 0.2479 4870TIP3 OH271183 10.771 0.733 10.393 -0.7087 -0.0787 -0.3380 4870TIP3 H171184 10.719 0.790 10.451 1.6984 0.0375 1.8680 4870TIP3 H271185 10.706 0.695 10.334 -2.9683 1.8265 0.7233 4871TIP3 OH271186 6.566 0.520 10.071 0.0891 -0.6647 0.0586 4871TIP3 H171187 6.510 0.596 10.084 -0.7352 -1.3236 0.5273 4871TIP3 H271188 6.655 0.555 10.068 -0.2570 0.2815 0.5295 4872TIP3 OH271189 5.591 5.567 10.869 0.3032 -0.2964 0.0373 4872TIP3 H171190 5.545 5.536 10.791 1.5207 -1.1360 -0.3633 4872TIP3 H271191 5.521 5.587 10.931 -0.6232 -2.8709 -0.0548 4873TIP3 OH271192 0.677 3.429 9.804 0.6697 -0.3801 -0.5988 4873TIP3 H171193 0.622 3.374 9.860 1.0379 -0.8067 -0.6417 4873TIP3 H271194 0.617 3.470 9.742 0.1861 0.5030 0.4293 4874TIP3 OH271195 8.544 4.999 11.900 0.6385 0.2443 0.2864 4874TIP3 H171196 8.556 4.973 11.809 0.2081 -1.4730 0.6763 4874TIP3 H271197 8.627 5.041 11.924 0.8781 0.4175 -0.7882 4875TIP3 OH271198 7.965 10.251 8.665 0.3310 0.4350 0.2384 4875TIP3 H171199 7.885 10.245 8.613 0.2958 1.7608 0.1113 4875TIP3 H271200 7.998 10.339 8.649 1.5942 0.0511 0.6248 4876TIP3 OH271201 7.597 6.609 12.089 -0.3747 -0.3151 -0.1351 4876TIP3 H171202 7.557 6.614 12.002 0.0034 1.5795 -0.2486 4876TIP3 H271203 7.691 6.603 12.072 0.0319 3.2876 0.0055 4877TIP3 OH271204 1.790 3.244 4.261 -0.3571 -0.1014 0.3797 4877TIP3 H171205 1.749 3.241 4.175 -0.1359 1.4690 0.1843 4877TIP3 H271206 1.745 3.315 4.307 -1.3489 -1.7158 2.0589 4878TIP3 OH271207 4.141 7.909 11.132 0.0435 0.1448 -0.6518 4878TIP3 H171208 4.122 7.819 11.107 2.3945 -0.6137 0.0096 4878TIP3 H271209 4.182 7.901 11.218 -0.0410 1.8959 -0.4241 4879TIP3 OH271210 5.684 3.221 12.042 0.7655 0.0248 -0.0008 4879TIP3 H171211 5.623 3.192 12.110 0.6818 0.8331 0.2816 4879TIP3 H271212 5.757 3.259 12.091 1.6372 -1.1603 -0.3277 4880TIP3 OH271213 1.535 3.320 10.717 0.2873 -0.1472 -0.0355 4880TIP3 H171214 1.584 3.294 10.639 0.0300 0.5764 -0.4489 4880TIP3 H271215 1.601 3.356 10.776 0.4391 -0.4088 -0.0422 4881TIP3 OH271216 8.299 6.901 0.219 -0.1744 -0.1840 0.5961 4881TIP3 H171217 8.276 6.952 0.296 1.3686 0.6584 0.5336 4881TIP3 H271218 8.296 6.810 0.249 -0.8009 0.0657 1.3085 4882TIP3 OH271219 7.428 6.423 3.667 -0.0391 -0.2971 0.6794 4882TIP3 H171220 7.454 6.351 3.724 1.8761 -0.3610 -0.1817 4882TIP3 H271221 7.334 6.431 3.679 -0.3054 -2.8993 0.8762 4883TIP3 OH271222 4.661 5.845 9.436 0.2916 0.1951 -0.9773 4883TIP3 H171223 4.696 5.816 9.351 1.0712 0.1877 -0.6666 4883TIP3 H271224 4.723 5.911 9.466 0.9746 -0.9964 0.3559 4884TIP3 OH271225 9.887 8.955 0.415 0.0733 -0.3609 0.1915 4884TIP3 H171226 9.837 8.921 0.342 -1.5579 0.6698 0.7881 4884TIP3 H271227 9.941 9.024 0.377 -1.6309 0.9892 0.0980 4885TIP3 OH271228 0.064 7.535 10.149 0.1993 1.1242 -0.4901 4885TIP3 H171229 0.007 7.464 10.177 -0.7256 1.9306 -0.2505 4885TIP3 H271230 0.025 7.567 10.068 1.0779 0.8389 -1.0390 4886TIP3 OH271231 11.012 4.174 0.264 -0.3011 0.1536 0.8111 4886TIP3 H171232 11.013 4.242 0.331 -0.0734 1.2486 -0.2722 4886TIP3 H271233 11.091 4.188 0.213 -0.6366 -0.4421 0.1005 4887TIP3 OH271234 4.013 11.533 11.037 0.0630 0.1820 0.2541 4887TIP3 H171235 3.983 11.468 10.973 -0.0990 0.8446 -0.3458 4887TIP3 H271236 4.006 11.488 11.121 1.2807 -1.0641 -0.2689 4888TIP3 OH271237 3.243 2.976 12.195 -0.2452 -0.2595 0.2407 4888TIP3 H171238 3.312 2.910 12.199 1.2915 1.0939 -1.9666 4888TIP3 H271239 3.162 2.927 12.209 0.8500 -2.6091 -1.0732 4889TIP3 OH271240 3.167 5.362 8.870 -0.5178 0.1967 0.2284 4889TIP3 H171241 3.143 5.450 8.839 -0.0947 0.5997 1.0000 4889TIP3 H271242 3.090 5.308 8.852 -0.4840 0.5236 -1.0193 4890TIP3 OH271243 11.203 4.710 11.899 -0.1116 0.5867 -0.1327 4890TIP3 H171244 11.273 4.744 11.954 0.1762 0.4406 -0.4109 4890TIP3 H271245 11.235 4.718 11.810 0.0104 -0.5042 -0.2008 4891TIP3 OH271246 8.029 3.889 9.403 0.1147 0.3852 -0.2109 4891TIP3 H171247 7.956 3.940 9.367 -1.3082 -0.6018 1.1054 4891TIP3 H271248 8.092 3.953 9.432 -1.2681 1.3901 0.6880 4892TIP3 OH271249 8.543 9.608 8.378 0.2334 -0.3256 -0.2272 4892TIP3 H171250 8.608 9.662 8.332 1.5613 -2.2361 -0.7278 4892TIP3 H271251 8.480 9.584 8.310 0.3620 -0.4350 -0.3102 4893TIP3 OH271252 5.123 3.770 10.651 0.5913 -0.4339 -0.3944 4893TIP3 H171253 5.159 3.681 10.651 0.9423 -0.2919 -0.7785 4893TIP3 H271254 5.199 3.827 10.653 0.3583 -0.1294 1.1730 4894TIP3 OH271255 3.300 3.549 11.492 0.1876 -0.0857 -0.0735 4894TIP3 H171256 3.259 3.537 11.578 1.1938 -0.7135 0.3436 4894TIP3 H271257 3.227 3.552 11.430 -0.5041 -0.5635 0.7017 4895TIP3 OH271258 11.329 6.080 11.074 -0.0910 0.2320 -0.5847 4895TIP3 H171259 11.389 6.007 11.092 -0.4377 -0.4844 -2.1339 4895TIP3 H271260 11.252 6.037 11.037 -0.9952 1.2642 0.0816 4896TIP3 OH271261 7.088 8.834 0.889 -0.4208 -0.3980 -0.0389 4896TIP3 H171262 7.118 8.877 0.809 0.2447 -1.4857 -0.4055 4896TIP3 H271263 7.149 8.761 0.901 -0.9984 -0.7313 1.0201 4897TIP3 OH271264 5.408 10.370 8.609 -0.2527 -0.6971 -0.4102 4897TIP3 H171265 5.320 10.404 8.595 0.4812 1.1088 -0.9340 4897TIP3 H271266 5.461 10.448 8.628 1.2652 -1.7152 -0.2910 4898TIP3 OH271267 2.712 7.960 8.791 -0.3807 0.0509 -0.4346 4898TIP3 H171268 2.731 7.877 8.746 1.7071 0.9144 -1.2284 4898TIP3 H271269 2.620 7.952 8.816 -0.3164 -2.4091 -0.6969 4899TIP3 OH271270 9.236 4.860 13.347 -0.4921 0.6729 -0.1433 4899TIP3 H171271 9.188 4.941 13.366 1.1454 1.4815 0.8278 4899TIP3 H271272 9.282 4.879 13.265 -1.2688 0.1368 -0.7231 4900TIP3 OH271273 4.266 5.961 11.076 0.4029 -0.3627 0.0719 4900TIP3 H171274 4.254 5.866 11.077 -0.1450 -0.2975 0.4924 4900TIP3 H271275 4.221 5.992 11.155 -0.6923 0.3797 -0.8036 4901TIP3 OH271276 5.364 5.694 11.017 -0.3310 0.4952 0.4483 4901TIP3 H171277 5.337 5.657 11.101 -1.5239 -1.1546 -0.5980 4901TIP3 H271278 5.282 5.705 10.968 0.2700 2.1161 -0.2552 4902TIP3 OH271279 4.548 9.778 10.455 0.2710 0.0050 -0.3759 4902TIP3 H171280 4.555 9.760 10.361 -1.1163 -0.5904 -0.3988 4902TIP3 H271281 4.590 9.703 10.497 -0.8633 -0.7466 -0.5284 4903TIP3 OH271282 5.709 3.964 2.071 0.0089 -0.2936 0.7096 4903TIP3 H171283 5.626 3.917 2.059 0.4876 -1.1544 0.6946 4903TIP3 H271284 5.697 4.046 2.024 -0.2256 -1.1443 -0.7894 4904TIP3 OH271285 9.833 6.893 10.412 0.4620 0.2073 -0.0375 4904TIP3 H171286 9.907 6.884 10.352 0.5576 1.0933 -0.0733 4904TIP3 H271287 9.873 6.918 10.496 0.1548 2.3048 -0.4423 4905TIP3 OH271288 0.553 3.285 0.600 0.7088 -0.0586 -0.1248 4905TIP3 H171289 0.583 3.228 0.529 1.0430 -2.0572 1.5092 4905TIP3 H271290 0.459 3.270 0.604 0.3139 1.7851 -1.5385 4906TIP3 OH271291 9.231 1.122 9.282 0.5197 0.3005 0.4383 4906TIP3 H171292 9.227 1.215 9.259 -0.5728 0.4339 1.1112 4906TIP3 H271293 9.249 1.077 9.199 1.1900 1.1146 0.1319 4907TIP3 OH271294 3.551 6.151 10.168 0.3785 -0.2525 0.6863 4907TIP3 H171295 3.531 6.085 10.102 0.1655 0.9289 -0.4717 4907TIP3 H271296 3.472 6.156 10.221 0.5402 -1.1936 1.0297 4908TIP3 OH271297 1.730 9.689 10.788 -0.4733 -0.4587 0.2170 4908TIP3 H171298 1.716 9.779 10.761 -0.4078 -1.3691 -3.3146 4908TIP3 H271299 1.646 9.661 10.824 -1.2509 0.2883 -0.9943 4909TIP3 OH271300 0.798 4.777 9.342 0.7331 0.1965 0.1324 4909TIP3 H171301 0.822 4.826 9.263 3.6077 0.4317 1.0150 4909TIP3 H271302 0.784 4.845 9.408 0.7475 -0.0524 0.3907 4910TIP3 OH271303 6.504 2.441 10.645 0.3757 0.2322 -0.1298 4910TIP3 H171304 6.430 2.476 10.694 0.9826 -0.2952 1.2002 4910TIP3 H271305 6.573 2.507 10.654 1.0615 -0.6314 1.2251 4911TIP3 OH271306 10.340 0.913 11.680 -0.3556 0.2179 -0.0131 4911TIP3 H171307 10.394 0.991 11.672 -0.2789 0.1118 -0.5590 4911TIP3 H271308 10.402 0.840 11.677 -0.6133 0.0182 -2.2091 4912TIP3 OH271309 10.573 5.717 10.180 -0.1143 0.1231 -0.3912 4912TIP3 H171310 10.569 5.638 10.127 0.9679 1.2258 -2.2418 4912TIP3 H271311 10.502 5.772 10.147 0.6805 0.8953 -0.8736 4913TIP3 OH271312 7.932 8.875 2.521 0.0260 -0.3344 -0.0551 4913TIP3 H171313 7.852 8.919 2.549 0.3839 0.4174 -0.1994 4913TIP3 H271314 7.929 8.790 2.566 -0.8114 -0.2901 -0.0011 4914TIP3 OH271315 1.717 0.130 12.941 -0.2878 -0.2061 0.2830 4914TIP3 H171316 1.624 0.154 12.933 -0.2217 -0.0055 0.1173 4914TIP3 H271317 1.726 0.101 13.032 -0.5799 -0.5116 0.2170 4915TIP3 OH271318 7.408 9.765 9.211 0.3648 -0.3082 -0.1162 4915TIP3 H171319 7.393 9.852 9.246 -0.8858 -0.1918 -0.8939 4915TIP3 H271320 7.473 9.777 9.141 -0.3224 0.1194 -0.6906 4916TIP3 OH271321 7.386 7.444 10.200 -0.9196 -0.1967 -0.7266 4916TIP3 H171322 7.363 7.462 10.291 2.6178 1.6353 0.0065 4916TIP3 H271323 7.447 7.370 10.204 -1.8552 -1.0585 -1.8131 4917TIP3 OH271324 6.377 4.117 9.266 -0.5201 0.7785 0.4578 4917TIP3 H171325 6.335 4.064 9.333 -0.4729 -0.3755 -0.3837 4917TIP3 H271326 6.309 4.177 9.235 -1.1611 -0.1254 0.0762 4918TIP3 OH271327 1.923 1.990 1.729 0.2394 0.2473 -0.6275 4918TIP3 H171328 1.920 2.085 1.743 1.4643 0.3577 -0.9732 4918TIP3 H271329 1.834 1.968 1.699 -0.1210 1.2493 -0.3586 4919TIP3 OH271330 1.203 4.603 13.013 0.0665 -0.0278 0.1346 4919TIP3 H171331 1.213 4.695 13.036 0.4682 -0.8030 3.5357 4919TIP3 H271332 1.109 4.590 13.005 0.0375 0.7903 -1.2201 4920TIP3 OH271333 9.804 7.335 12.552 0.1982 0.1187 -0.4373 4920TIP3 H171334 9.809 7.388 12.631 0.6769 0.7775 -0.8900 4920TIP3 H271335 9.880 7.277 12.556 -0.6656 -0.9887 0.3583 4921TIP3 OH271336 3.167 10.438 10.007 -0.0454 -0.4681 -0.0925 4921TIP3 H171337 3.202 10.523 10.034 -1.3108 -0.3426 1.2921 4921TIP3 H271338 3.128 10.454 9.921 0.4274 0.1595 -0.1963 4922TIP3 OH271339 9.312 7.957 10.565 -0.5315 0.1870 -0.5722 4922TIP3 H171340 9.223 7.924 10.582 -0.2156 -0.5150 -0.2431 4922TIP3 H271341 9.309 8.049 10.592 -0.3147 -0.6054 2.5784 4923TIP3 OH271342 4.387 2.147 0.713 -0.6616 0.6307 0.2318 4923TIP3 H171343 4.354 2.070 0.758 -0.9626 0.5731 -0.0818 4923TIP3 H271344 4.454 2.182 0.772 0.1831 -0.4245 -0.0760 4924TIP3 OH271345 8.260 8.502 9.996 0.2547 0.2429 0.4720 4924TIP3 H171346 8.294 8.413 9.997 0.2073 0.1757 -1.2593 4924TIP3 H271347 8.331 8.556 9.961 -0.1118 0.6916 0.3992 4925TIP3 OH271348 2.451 9.891 13.503 0.6143 -0.1267 -0.2843 4925TIP3 H171349 2.374 9.947 13.505 0.2814 -0.5720 -0.3760 4925TIP3 H271350 2.512 9.930 13.565 0.1669 0.0237 0.0613 4926TIP3 OH271351 1.819 6.272 7.847 0.4170 -0.3651 -0.4123 4926TIP3 H171352 1.835 6.218 7.924 0.6793 -1.6237 -1.3154 4926TIP3 H271353 1.734 6.312 7.863 0.3385 -0.8333 0.4044 4927TIP3 OH271354 5.635 1.224 13.248 -0.3490 -0.1149 -0.4404 4927TIP3 H171355 5.654 1.292 13.183 -1.7973 0.6091 -0.1666 4927TIP3 H271356 5.718 1.211 13.294 0.8851 -1.1039 -2.7871 4928TIP3 OH271357 3.924 6.626 9.308 0.4430 0.2374 -0.0131 4928TIP3 H171358 4.004 6.677 9.321 0.0553 0.6043 1.1295 4928TIP3 H271359 3.883 6.665 9.231 0.9074 0.6512 -0.0565 4929TIP3 OH271360 3.177 4.843 9.136 0.2086 -0.8519 -0.5832 4929TIP3 H171361 3.218 4.901 9.199 -0.4856 0.8311 -1.6173 4929TIP3 H271362 3.242 4.833 9.066 0.8911 -2.5366 0.2195 4930TIP3 OH271363 8.315 3.682 8.476 -0.4280 -0.5917 -0.2279 4930TIP3 H171364 8.266 3.602 8.494 -0.1072 -0.8654 -0.5475 4930TIP3 H271365 8.249 3.752 8.480 -0.4855 -0.7139 1.2782 4931TIP3 OH271366 2.826 8.954 8.733 0.9660 -0.0667 0.3604 4931TIP3 H171367 2.852 9.042 8.759 -0.3459 0.7549 -0.9800 4931TIP3 H271368 2.837 8.901 8.812 0.0211 1.6735 1.7098 4932TIP3 OH271369 5.738 3.472 2.628 0.0194 -0.7424 0.3590 4932TIP3 H171370 5.812 3.483 2.568 -0.9614 0.5832 -0.6908 4932TIP3 H271371 5.691 3.396 2.595 0.1099 -0.7010 0.1339 4933TIP3 OH271372 3.585 7.382 0.657 0.9573 -0.6595 0.4380 4933TIP3 H171373 3.610 7.329 0.733 -1.2906 -0.8234 1.1227 4933TIP3 H271374 3.491 7.368 0.647 1.0562 -0.0666 -1.9682 4934TIP3 OH271375 9.896 1.822 1.925 -0.1838 -0.6068 0.4521 4934TIP3 H171376 9.852 1.759 1.982 -1.1605 -1.1090 -0.8086 4934TIP3 H271377 9.870 1.796 1.837 -0.5364 1.5076 -0.1146 4935TIP3 OH271378 3.091 6.146 3.319 0.2388 -0.2607 -0.1741 4935TIP3 H171379 3.157 6.203 3.359 1.3839 -1.5565 -0.1055 4935TIP3 H271380 3.060 6.092 3.392 -2.6972 1.8534 0.3143 4936TIP3 OH271381 3.057 11.452 11.168 -0.2776 0.2457 -0.7008 4936TIP3 H171382 2.979 11.440 11.223 1.1423 -0.0180 1.3906 4936TIP3 H271383 3.058 11.546 11.147 -1.4293 0.1527 -1.2139 4937TIP3 OH271384 8.832 9.153 4.253 -0.0251 -0.6642 -0.0819 4937TIP3 H171385 8.901 9.114 4.199 0.1500 1.2698 -1.3425 4937TIP3 H271386 8.761 9.089 4.251 0.0117 -0.7352 -2.5781 4938TIP3 OH271387 10.357 4.481 12.096 -0.3043 -0.2427 0.4949 4938TIP3 H171388 10.417 4.551 12.071 -0.3339 -1.1196 -2.5065 4938TIP3 H271389 10.270 4.519 12.088 -0.2899 -0.3644 -0.4278 4939TIP3 OH271390 0.450 10.323 3.237 0.1258 0.0775 0.7718 4939TIP3 H171391 0.516 10.318 3.305 0.8752 0.3892 0.0860 4939TIP3 H271392 0.368 10.340 3.284 0.8976 2.0662 1.4795 4940TIP3 OH271393 5.579 8.148 11.501 -0.2538 -0.0026 0.0372 4940TIP3 H171394 5.568 8.191 11.586 0.2120 0.4735 -0.1382 4940TIP3 H271395 5.525 8.069 11.507 0.1018 -0.1930 0.9301 4941TIP3 OH271396 5.574 6.249 8.625 0.4568 0.4525 0.2850 4941TIP3 H171397 5.505 6.232 8.561 1.1329 -2.0784 0.1073 4941TIP3 H271398 5.558 6.185 8.694 2.1468 0.3665 0.6336 4942TIP3 OH271399 10.715 8.684 9.208 -0.0384 -0.2653 -0.0403 4942TIP3 H171400 10.808 8.693 9.186 -0.0436 0.1722 0.1164 4942TIP3 H271401 10.715 8.631 9.288 0.1084 0.2289 0.2887 4943TIP3 OH271402 2.226 0.444 12.982 0.1304 -0.2468 0.5066 4943TIP3 H171403 2.130 0.446 12.981 0.1217 1.9175 -0.9545 4943TIP3 H271404 2.249 0.478 13.068 -0.4968 2.3368 -0.2561 4944TIP3 OH271405 3.376 7.181 10.638 -0.1401 -0.0154 -0.2164 4944TIP3 H171406 3.358 7.142 10.724 -0.5601 -0.3875 -0.4660 4944TIP3 H271407 3.320 7.132 10.578 -0.3424 0.6755 -0.6052 4945TIP3 OH271408 5.670 8.683 8.893 -0.1209 0.4846 0.1862 4945TIP3 H171409 5.730 8.757 8.882 0.3098 0.1220 0.0808 4945TIP3 H271410 5.612 8.687 8.817 1.6235 -0.8859 -1.3110 4946TIP3 OH271411 5.681 5.734 11.290 0.0647 0.3287 0.2700 4946TIP3 H171412 5.741 5.705 11.358 -0.8872 0.4934 1.2122 4946TIP3 H271413 5.598 5.691 11.311 -0.5888 1.4086 -0.0060 4947TIP3 OH271414 8.653 6.745 1.440 0.6961 -0.4097 0.3818 4947TIP3 H171415 8.585 6.696 1.394 1.1187 -1.7223 1.1063 4947TIP3 H271416 8.704 6.786 1.370 0.4891 -1.2278 -0.2717 4948TIP3 OH271417 4.110 10.348 2.997 0.1361 -0.1997 -0.3659 4948TIP3 H171418 4.199 10.314 3.011 -0.1291 -1.2816 -1.1373 4948TIP3 H271419 4.119 10.407 2.922 0.4515 0.8729 0.4831 4949TIP3 OH271420 5.779 3.929 10.575 0.5736 -0.8391 -0.7717 4949TIP3 H171421 5.741 3.841 10.573 2.3873 -1.6747 -1.0599 4949TIP3 H271422 5.873 3.914 10.559 0.8823 1.1765 -1.0285 4950TIP3 OH271423 4.870 9.381 11.907 0.3340 -0.2905 -0.1262 4950TIP3 H171424 4.902 9.411 11.992 0.4312 0.9642 -0.5936 4950TIP3 H271425 4.781 9.414 11.902 0.7588 0.7906 -1.0471 4951TIP3 OH271426 8.548 1.047 10.985 -0.2258 -0.0427 -0.1143 4951TIP3 H171427 8.507 0.962 10.968 0.4101 -0.6876 1.3908 4951TIP3 H271428 8.615 1.028 11.051 -2.3148 2.1598 2.8981 4952TIP3 OH271429 7.270 8.708 10.111 0.4119 0.2978 -0.5208 4952TIP3 H171430 7.347 8.652 10.123 0.9822 1.1926 0.0610 4952TIP3 H271431 7.290 8.759 10.032 0.0274 -0.0845 -0.8713 4953TIP3 OH271432 2.063 4.693 1.812 0.5591 -0.3592 -0.1287 4953TIP3 H171433 2.054 4.787 1.825 0.8889 -0.5290 1.6675 4953TIP3 H271434 2.140 4.683 1.757 -0.3474 0.4405 -1.6209 4954TIP3 OH271435 9.036 4.594 9.159 0.3419 -0.2281 -0.3588 4954TIP3 H171436 9.022 4.553 9.245 0.2900 -0.4370 -0.4667 4954TIP3 H271437 8.981 4.672 9.161 -0.9855 -1.1273 -0.8478 4955TIP3 OH271438 0.324 6.622 10.552 0.0366 -0.0222 -0.2480 4955TIP3 H171439 0.386 6.555 10.524 0.9131 1.0319 -0.9334 4955TIP3 H271440 0.279 6.648 10.472 -1.3646 -0.8042 0.2479 4956TIP3 OH271441 8.055 6.392 10.053 -0.5060 -0.3973 -0.1044 4956TIP3 H171442 8.060 6.402 9.958 1.2968 -2.8230 -0.3735 4956TIP3 H271443 8.129 6.442 10.087 -2.5436 2.5638 0.3836 4957TIP3 OH271444 6.113 9.639 9.430 -0.0970 -0.5167 0.2681 4957TIP3 H171445 6.086 9.671 9.516 0.9483 0.5469 0.2247 4957TIP3 H271446 6.081 9.706 9.369 0.1110 -0.7192 -0.0653 4958TIP3 OH271447 11.536 2.556 11.105 -0.7869 -0.0953 -0.4786 4958TIP3 H171448 11.500 2.550 11.193 -1.3837 -0.1233 -0.7220 4958TIP3 H271449 11.483 2.623 11.062 -0.3924 0.0372 -0.7683 4959TIP3 OH271450 2.269 9.109 10.897 -0.1077 0.1531 -0.1053 4959TIP3 H171451 2.325 9.151 10.963 -0.0955 -1.3445 0.8734 4959TIP3 H271452 2.180 9.136 10.920 0.0029 0.7468 -0.3365 4960TIP3 OH271453 1.841 1.310 12.078 -0.3559 -0.3424 0.6015 4960TIP3 H171454 1.817 1.256 12.003 0.8857 -1.5706 1.0453 4960TIP3 H271455 1.933 1.333 12.064 -0.9397 2.0826 0.2220 4961TIP3 OH271456 2.552 7.848 12.708 0.0961 0.1025 0.5127 4961TIP3 H171457 2.627 7.788 12.704 0.9232 1.1115 -3.2130 4961TIP3 H271458 2.480 7.798 12.670 -0.4465 -0.0017 1.6631 4962TIP3 OH271459 4.072 10.729 9.015 -0.7337 -0.2980 -0.1124 4962TIP3 H171460 4.030 10.667 8.956 -1.6365 1.6015 -1.5995 4962TIP3 H271461 4.138 10.772 8.962 -0.2378 0.1327 0.8220 4963TIP3 OH271462 7.063 0.180 0.235 -0.4446 0.1605 0.2950 4963TIP3 H171463 7.023 0.108 0.285 -1.0499 -0.0528 -0.4870 4963TIP3 H271464 7.005 0.254 0.250 0.6448 0.7726 1.8234 4964TIP3 OH271465 8.345 11.348 10.978 0.6972 0.0427 -0.5708 4964TIP3 H171466 8.435 11.364 10.950 1.0703 0.2851 0.7290 4964TIP3 H271467 8.343 11.373 11.070 -0.8984 0.7710 -0.7635 4965TIP3 OH271468 4.178 0.132 11.906 -0.8567 -0.2807 0.0691 4965TIP3 H171469 4.201 0.205 11.849 -0.5229 -0.6705 -0.3040 4965TIP3 H271470 4.134 0.172 11.981 -1.6339 0.2094 -0.6325 4966TIP3 OH271471 8.644 4.812 10.077 -0.3372 0.1049 -0.4267 4966TIP3 H171472 8.718 4.873 10.075 -0.3498 0.1173 -1.5787 4966TIP3 H271473 8.614 4.809 9.986 -0.2703 -1.7168 -0.4102 4967TIP3 OH271474 5.880 1.766 8.379 0.4687 0.4515 0.3452 4967TIP3 H171475 5.965 1.802 8.404 0.7797 0.5997 -0.8302 4967TIP3 H271476 5.880 1.678 8.415 -0.1531 1.4410 2.9612 4968TIP3 OH271477 2.193 2.655 9.386 0.0206 0.0678 -0.0384 4968TIP3 H171478 2.232 2.683 9.469 -0.3001 -2.0390 0.8915 4968TIP3 H271479 2.240 2.705 9.320 0.0681 2.0551 1.4025 4969TIP3 OH271480 4.741 11.550 1.093 0.4014 0.0493 0.5263 4969TIP3 H171481 4.794 11.590 1.025 1.6124 0.0064 1.3998 4969TIP3 H271482 4.700 11.475 1.051 -0.3589 1.0804 -0.6210 4970TIP3 OH271483 9.767 7.651 8.977 0.1500 -0.0627 -0.3202 4970TIP3 H171484 9.795 7.672 9.067 -0.7562 -0.0150 -0.0391 4970TIP3 H271485 9.732 7.733 8.943 -0.6443 -0.3738 -0.2764 4971TIP3 OH271486 6.926 9.901 2.438 0.0363 0.2906 -0.6823 4971TIP3 H171487 7.006 9.890 2.490 0.9701 2.6110 -1.4863 4971TIP3 H271488 6.859 9.927 2.502 0.3108 -0.1469 -0.2107 4972TIP3 OH271489 9.664 6.347 9.576 -0.2317 0.4704 0.0205 4972TIP3 H171490 9.632 6.288 9.508 0.6800 0.0089 -0.0308 4972TIP3 H271491 9.627 6.432 9.554 -0.4866 0.1891 -0.6652 4973TIP3 OH271492 7.179 7.800 11.064 -0.2073 0.3384 -1.0601 4973TIP3 H171493 7.143 7.883 11.030 0.5878 1.6972 1.2249 4973TIP3 H271494 7.112 7.735 11.042 -1.8636 1.9551 -1.0603 4974TIP3 OH271495 5.757 10.234 3.389 -0.1993 0.1220 -0.1882 4974TIP3 H171496 5.783 10.142 3.394 -1.5306 -0.2800 -0.1388 4974TIP3 H271497 5.822 10.275 3.333 1.4832 -0.4383 1.2525 4975TIP3 OH271498 7.401 9.117 0.780 0.0390 0.4532 0.0768 4975TIP3 H171499 7.371 9.155 0.698 0.1785 -1.0394 -0.7129 4975TIP3 H271500 7.387 9.185 0.845 1.2349 2.2351 -1.3953 4976TIP3 OH271501 11.420 5.899 11.353 -0.6193 0.2218 -0.1756 4976TIP3 H171502 11.442 5.880 11.444 -0.4400 -0.7453 -0.4043 4976TIP3 H271503 11.491 5.860 11.302 -0.8429 0.5339 -0.7403 4977TIP3 OH271504 3.013 7.114 1.728 0.4210 0.1555 0.7844 4977TIP3 H171505 3.028 7.140 1.636 2.9444 -2.5339 0.3181 4977TIP3 H271506 2.938 7.168 1.755 1.1976 2.9759 -1.9924 4978TIP3 OH271507 2.023 0.277 13.249 -0.2159 -0.0217 0.4257 4978TIP3 H171508 1.951 0.227 13.288 -1.5256 1.0002 -0.5544 4978TIP3 H271509 2.035 0.352 13.307 -1.5218 0.9943 -0.5318 4979TIP3 OH271510 7.577 11.095 4.807 -0.4907 -0.3077 -0.2597 4979TIP3 H171511 7.507 11.086 4.872 -0.1558 -0.3337 0.0982 4979TIP3 H271512 7.613 11.007 4.798 -0.7608 -0.3710 -0.7331 4980TIP3 OH271513 4.737 10.788 13.564 0.0553 -0.2177 -0.3821 4980TIP3 H171514 4.758 10.798 13.657 -2.2886 -2.0691 0.4602 4980TIP3 H271515 4.653 10.832 13.553 -0.2455 -0.9838 -1.3434 4981TIP3 OH271516 5.230 9.781 10.819 0.0688 0.6329 0.0009 4981TIP3 H171517 5.162 9.813 10.760 -0.8850 1.2052 1.3493 4981TIP3 H271518 5.263 9.861 10.861 -0.4450 0.1171 1.4379 4982TIP3 OH271519 6.960 3.095 0.013 -0.1234 -0.2225 0.1584 4982TIP3 H171520 6.921 3.179 -0.013 -0.3412 -0.5233 -0.4924 4982TIP3 H271521 7.023 3.118 0.081 0.6392 0.6151 -0.7955 4983TIP3 OH271522 6.897 0.661 13.040 -0.2072 -0.7252 0.0219 4983TIP3 H171523 6.868 0.579 13.080 -1.2582 -0.2557 0.2480 4983TIP3 H271524 6.857 0.661 12.954 0.2780 -0.7173 -0.2069 4984TIP3 OH271525 0.498 6.358 8.424 0.2823 -0.4228 -0.1058 4984TIP3 H171526 0.470 6.433 8.477 -0.0242 -1.0618 0.6584 4984TIP3 H271527 0.456 6.371 8.339 1.2864 0.9477 -0.4224 4985TIP3 OH271528 9.188 10.036 13.411 0.2782 -0.5309 0.1295 4985TIP3 H171529 9.147 10.032 13.325 0.4098 -0.1101 0.0437 4985TIP3 H271530 9.143 10.107 13.456 -0.0078 -0.9590 0.5255 4986TIP3 OH271531 7.675 0.752 4.458 0.7525 0.1899 0.3659 4986TIP3 H171532 7.713 0.745 4.546 -0.2053 -1.8366 0.6679 4986TIP3 H271533 7.731 0.696 4.404 -0.5245 -1.1909 0.4042 4987TIP3 OH271534 7.568 8.443 8.477 0.0519 -0.0854 0.6999 4987TIP3 H171535 7.663 8.437 8.466 0.1821 -1.2525 2.1604 4987TIP3 H271536 7.548 8.534 8.453 1.2307 -0.3315 -1.4652 4988TIP3 OH271537 6.523 3.890 9.660 0.0149 -0.3672 -0.1706 4988TIP3 H171538 6.605 3.858 9.622 1.2098 1.4817 0.7340 4988TIP3 H271539 6.547 3.924 9.746 -1.8640 -0.5020 0.4600 4989TIP3 OH271540 4.537 6.839 0.290 0.0039 -0.6015 -0.1696 4989TIP3 H171541 4.615 6.797 0.325 -0.0813 -1.1230 -0.6014 4989TIP3 H271542 4.558 6.933 0.290 0.0188 -0.5802 1.2424 4990TIP3 OH271543 4.220 2.963 2.618 -0.1043 0.0444 0.6433 4990TIP3 H171544 4.239 2.885 2.566 -1.7465 -0.5334 0.8581 4990TIP3 H271545 4.250 3.036 2.564 -0.5672 -0.6202 -0.5478 4991TIP3 OH271546 10.648 5.570 9.492 -0.1043 -0.0097 0.3901 4991TIP3 H171547 10.693 5.536 9.569 -2.5094 -0.8168 1.5362 4991TIP3 H271548 10.577 5.624 9.527 -1.1268 -0.2134 -1.2542 4992TIP3 OH271549 6.683 7.800 8.845 -0.4348 0.0683 0.1546 4992TIP3 H171550 6.615 7.732 8.845 -1.6266 1.1689 -1.9738 4992TIP3 H271551 6.639 7.878 8.877 0.0554 0.6087 -0.4859 4993TIP3 OH271552 1.658 8.663 10.259 -0.0653 -0.0315 0.2844 4993TIP3 H171553 1.645 8.643 10.166 -2.2536 1.2894 0.2340 4993TIP3 H271554 1.718 8.738 10.260 1.7677 -1.4312 0.1039 4994TIP3 OH271555 1.884 3.617 2.381 -0.6857 0.3048 -0.5321 4994TIP3 H171556 1.919 3.585 2.297 1.1093 1.0334 -0.0982 4994TIP3 H271557 1.962 3.638 2.433 -1.7702 2.6296 0.2619 4995TIP3 OH271558 3.903 7.430 11.464 -0.5524 -0.3389 0.1092 4995TIP3 H171559 3.847 7.451 11.538 -1.0456 -1.8050 0.1912 4995TIP3 H271560 3.848 7.377 11.406 -0.0337 0.3778 -1.0886 4996TIP3 OH271561 9.055 1.399 13.172 -0.0393 -0.0688 -0.2093 4996TIP3 H171562 9.027 1.372 13.259 0.3797 1.5774 0.4878 4996TIP3 H271563 9.093 1.486 13.186 -1.5119 0.9874 -2.2956 4997TIP3 OH271564 9.246 4.385 9.529 0.7045 0.1399 -0.0340 4997TIP3 H171565 9.193 4.408 9.453 -0.2285 -1.5954 0.0434 4997TIP3 H271566 9.192 4.409 9.604 -0.7072 -2.9234 0.0577 4998TIP3 OH271567 6.262 4.237 3.132 -0.0389 0.1746 0.2135 4998TIP3 H171568 6.184 4.284 3.102 0.3633 1.5904 1.3042 4998TIP3 H271569 6.237 4.203 3.218 0.6541 0.9737 0.7439 4999TIP3 OH271570 7.765 4.426 1.986 -0.4051 0.1554 -0.2504 4999TIP3 H171571 7.857 4.449 1.970 -0.4642 0.4706 -0.1449 4999TIP3 H271572 7.722 4.439 1.901 -0.5693 1.0976 -0.0372 5000TIP3 OH271573 7.174 6.711 11.175 -0.2543 0.1713 0.0830 5000TIP3 H171574 7.198 6.728 11.266 -1.4945 0.1651 0.4376 5000TIP3 H271575 7.129 6.627 11.178 -0.5425 0.3024 -0.4915 5001TIP3 OH271576 1.788 4.472 8.571 0.0646 -0.3077 0.4213 5001TIP3 H171577 1.761 4.551 8.618 0.6153 -1.3385 2.5980 5001TIP3 H271578 1.711 4.447 8.520 0.0137 1.8258 -0.6743 5002TIP3 OH271579 2.473 7.398 11.301 -0.4255 -0.4531 0.4071 5002TIP3 H171580 2.431 7.354 11.227 -0.8313 -0.1494 0.4557 5002TIP3 H271581 2.425 7.368 11.378 1.0496 -2.0857 0.7574 5003TIP3 OH271582 10.463 3.712 11.138 0.5512 -0.4507 -0.2633 5003TIP3 H171583 10.442 3.620 11.123 -2.1993 0.2916 -1.6944 5003TIP3 H271584 10.413 3.759 11.072 2.3864 2.0796 0.0030 5004TIP3 OH271585 6.420 4.075 11.945 0.2005 0.5121 0.2651 5004TIP3 H171586 6.345 4.057 12.001 0.7360 -2.5618 0.1499 5004TIP3 H271587 6.382 4.116 11.867 -1.0046 1.2563 1.2014 5005TIP3 OH271588 7.544 6.996 9.743 -0.3272 0.3522 0.4875 5005TIP3 H171589 7.551 6.903 9.721 0.7539 0.6590 -0.5483 5005TIP3 H271590 7.451 7.016 9.734 -0.2677 -0.1108 -1.5676 5006TIP3 OH271591 9.086 1.222 8.929 -0.0025 -0.4801 -0.0790 5006TIP3 H171592 9.174 1.214 8.965 0.0336 0.9187 0.1796 5006TIP3 H271593 9.064 1.315 8.938 -0.9762 -0.5549 -1.3911 5007TIP3 OH271594 5.620 1.042 12.655 -0.0112 -0.0272 0.7053 5007TIP3 H171595 5.592 0.970 12.712 2.6252 -0.1291 1.9972 5007TIP3 H271596 5.575 1.119 12.690 0.2320 -0.3892 1.8656 5008TIP3 OH271597 5.059 0.784 10.985 -0.3567 0.1731 -0.1328 5008TIP3 H171598 5.058 0.801 10.891 -1.0335 -0.5014 -0.2620 5008TIP3 H271599 5.054 0.688 10.992 2.4915 -0.0095 0.5555 5009TIP3 OH271600 5.828 3.230 9.781 -0.1193 -0.3641 0.3580 5009TIP3 H171601 5.746 3.184 9.801 -0.6731 -0.2039 -1.4111 5009TIP3 H271602 5.810 3.321 9.802 0.2481 -0.5858 1.7423 5010TIP3 OH271603 10.073 8.445 11.387 -0.1596 -0.2634 -0.4998 5010TIP3 H171604 10.032 8.478 11.467 -2.1816 -0.1123 -1.5143 5010TIP3 H271605 10.098 8.523 11.338 -1.5635 -0.2482 -1.2516 5011TIP3 OH271606 4.473 5.488 11.468 -0.2825 -0.2232 -0.1238 5011TIP3 H171607 4.513 5.530 11.392 -0.2538 -2.2103 -1.2798 5011TIP3 H271608 4.413 5.553 11.503 -0.1500 0.8108 -1.7389 5012TIP3 OH271609 3.341 4.042 11.929 0.0958 0.0222 -0.9895 5012TIP3 H171610 3.309 4.034 12.019 -0.1237 -3.9498 -1.2129 5012TIP3 H271611 3.269 4.085 11.882 0.2159 2.1631 0.6523 5013TIP3 OH271612 4.550 1.959 11.967 -0.0724 0.4607 -0.0743 5013TIP3 H171613 4.487 2.029 11.978 -0.3903 0.1624 0.0128 5013TIP3 H271614 4.635 2.003 11.965 -0.4044 1.1324 -2.5627 5014TIP3 OH271615 5.792 2.296 9.882 -0.2212 -0.7355 -0.0905 5014TIP3 H171616 5.809 2.372 9.938 -0.7418 -0.3365 -0.4613 5014TIP3 H271617 5.856 2.230 9.910 0.1388 -0.2119 0.3352 5015TIP3 OH271618 5.442 10.795 12.810 -0.0120 0.7523 -0.2190 5015TIP3 H171619 5.393 10.816 12.730 0.3280 -1.2485 -1.0138 5015TIP3 H271620 5.449 10.700 12.809 0.2293 0.6980 2.0926 5016TIP3 OH271621 3.839 1.049 13.072 0.4716 -0.0548 0.3341 5016TIP3 H171622 3.824 0.985 13.003 -2.0323 -0.6613 1.3322 5016TIP3 H271623 3.931 1.075 13.062 0.5897 -1.2112 -2.2474 5017TIP3 OH271624 7.992 1.964 11.994 -0.1030 -0.5660 0.0796 5017TIP3 H171625 7.953 1.975 12.080 0.3029 0.3865 0.1483 5017TIP3 H271626 8.001 2.052 11.959 0.3127 -0.8939 -0.6841 5018TIP3 OH271627 7.755 5.174 10.581 0.5608 -0.1492 -0.2408 5018TIP3 H171628 7.775 5.266 10.595 -0.5707 -0.0886 1.2681 5018TIP3 H271629 7.840 5.132 10.569 1.0486 1.1897 -1.8961 5019TIP3 OH271630 5.205 10.891 8.673 0.4039 0.3751 -0.2637 5019TIP3 H171631 5.298 10.888 8.652 0.5816 -0.1291 0.5237 5019TIP3 H271632 5.192 10.818 8.735 -0.1299 1.5906 1.1108 5020TIP3 OH271633 6.889 6.075 9.047 -0.7133 -0.5098 -0.1520 5020TIP3 H171634 6.889 6.007 9.114 -1.4705 -0.8911 -0.5271 5020TIP3 H271635 6.981 6.099 9.037 -0.4891 -1.1577 0.3054 5021TIP3 OH271636 0.878 5.385 0.595 0.5563 0.2740 0.1026 5021TIP3 H171637 0.903 5.328 0.668 1.4580 -0.1728 -0.5298 5021TIP3 H271638 0.793 5.420 0.620 -0.0938 -1.4503 0.4642 5022TIP3 OH271639 7.245 0.221 10.204 0.1253 0.0702 -0.3787 5022TIP3 H171640 7.204 0.229 10.118 0.7336 1.2208 -0.5808 5022TIP3 H271641 7.191 0.157 10.250 -2.2677 1.9118 -0.4347 5023TIP3 OH271642 6.550 7.151 8.683 0.3683 -0.0266 0.2478 5023TIP3 H171643 6.606 7.188 8.615 2.6135 0.0695 2.0451 5023TIP3 H271644 6.547 7.218 8.751 -1.1512 -0.4507 0.6512 5024TIP3 OH271645 8.737 8.488 10.033 0.3463 -0.0761 0.4561 5024TIP3 H171646 8.807 8.553 10.023 0.9930 -0.4895 1.9151 5024TIP3 H271647 8.691 8.515 10.112 -1.0566 0.0770 -0.3887 5025TIP3 OH271648 0.091 5.796 9.857 -0.2840 0.0715 0.3207 5025TIP3 H171649 0.046 5.881 9.855 -0.5511 -0.0180 1.4896 5025TIP3 H271650 0.145 5.796 9.778 -1.2401 0.7914 -0.3648 5026TIP3 OH271651 6.980 7.015 8.978 0.4880 -0.6211 0.6948 5026TIP3 H171652 6.980 7.099 8.932 -3.1714 -0.5130 0.6161 5026TIP3 H271653 6.946 6.952 8.915 2.5645 -2.1456 0.9594 5027TIP3 OH271654 5.774 6.887 8.718 0.1664 0.2738 -0.4364 5027TIP3 H171655 5.826 6.965 8.739 0.4122 0.1295 -0.5023 5027TIP3 H271656 5.735 6.861 8.802 0.6503 0.0603 -0.2710 5028TIP3 OH271657 4.446 6.651 10.159 -0.7261 0.3064 -0.2025 5028TIP3 H171658 4.470 6.559 10.170 0.7878 0.5942 -0.8364 5028TIP3 H271659 4.394 6.672 10.237 -1.4907 -1.1902 -0.2705 5029TIP3 OH271660 1.720 2.898 10.267 0.0266 -0.2188 -0.1718 5029TIP3 H171661 1.653 2.836 10.239 1.1319 -0.9648 -1.2927 5029TIP3 H271662 1.687 2.983 10.240 0.3173 -0.7500 -2.4579 5030TIP3 OH271663 3.011 6.402 11.340 -0.4568 0.3664 -0.1673 5030TIP3 H171664 3.042 6.431 11.426 -1.7516 0.1605 0.3815 5030TIP3 H271665 3.088 6.362 11.300 0.5454 1.7042 0.3218 5031TIP3 OH271666 7.460 1.807 0.937 0.2463 0.0300 -1.0240 5031TIP3 H171667 7.533 1.770 0.887 0.6901 -0.2919 -0.1399 5031TIP3 H271668 7.402 1.733 0.952 -0.0971 0.2138 -1.4146 5032TIP3 OH271669 6.390 4.063 4.972 -0.5240 -0.2516 -0.3683 5032TIP3 H171670 6.324 3.994 4.964 -0.5511 -0.0255 -2.9232 5032TIP3 H271671 6.429 4.049 5.059 -3.7867 -0.4823 1.2279 5033TIP3 OH271672 3.436 4.952 12.755 0.3478 -0.0711 -0.3069 5033TIP3 H171673 3.350 4.928 12.719 -0.1227 1.2046 -0.0821 5033TIP3 H271674 3.460 4.877 12.809 -0.5463 -0.5260 -0.5048 5034TIP3 OH271675 4.666 2.233 10.645 -0.2805 -0.3414 0.0710 5034TIP3 H171676 4.681 2.274 10.730 -0.1993 -0.5863 0.1772 5034TIP3 H271677 4.737 2.264 10.590 0.2850 -1.0167 0.3990 5035TIP3 OH271678 1.059 10.634 10.889 0.3153 -0.5245 -0.8303 5035TIP3 H171679 1.120 10.563 10.869 0.7096 0.0544 -1.7503 5035TIP3 H271680 1.088 10.667 10.974 0.3016 -1.2825 -0.5271 5036TIP3 OH271681 5.346 5.486 9.879 0.2519 -0.7317 -0.0281 5036TIP3 H171682 5.274 5.508 9.819 -0.2688 0.0062 0.8539 5036TIP3 H271683 5.326 5.396 9.907 0.0673 -0.7885 -0.3312 5037TIP3 OH271684 4.946 5.777 10.393 0.4050 -0.0242 0.2830 5037TIP3 H171685 4.892 5.776 10.314 -0.2715 1.9226 0.6631 5037TIP3 H271686 5.022 5.829 10.369 0.2244 0.5244 0.8741 5038TIP3 OH271687 0.568 4.241 10.458 0.1801 -0.0922 0.9503 5038TIP3 H171688 0.570 4.284 10.543 0.1199 0.1367 0.8389 5038TIP3 H271689 0.582 4.313 10.395 -3.2036 0.3665 0.5353 5039TIP3 OH271690 10.585 8.661 11.128 -0.4575 0.1077 0.0719 5039TIP3 H171691 10.644 8.610 11.073 1.4324 2.3133 -0.0838 5039TIP3 H271692 10.620 8.652 11.216 0.6951 2.0979 -0.1376 5040TIP3 OH271693 11.039 5.484 4.134 -0.2786 0.7428 -0.5817 5040TIP3 H171694 11.060 5.453 4.046 -0.6874 -0.2980 -0.3309 5040TIP3 H271695 11.117 5.532 4.162 0.9142 -1.1144 -0.5360 5041TIP3 OH271696 10.778 3.749 9.815 0.0909 -0.1604 -0.5566 5041TIP3 H171697 10.828 3.808 9.758 -1.4583 0.0451 -1.7781 5041TIP3 H271698 10.748 3.804 9.887 0.1300 0.1238 -0.7556 5042TIP3 OH271699 3.464 5.972 0.946 0.2382 -0.1446 -0.0853 5042TIP3 H171700 3.403 5.947 1.016 -0.0134 0.6193 -0.0218 5042TIP3 H271701 3.499 6.056 0.975 -0.6621 0.7063 -1.3677 5043TIP3 OH271702 10.067 3.012 10.906 0.3869 -0.0149 0.3423 5043TIP3 H171703 10.018 2.931 10.924 0.6197 -0.1180 0.5288 5043TIP3 H271704 10.157 2.990 10.929 0.5124 0.1892 0.0521 5044TIP3 OH271705 1.391 5.570 12.006 -0.2754 -0.1542 0.4271 5044TIP3 H171706 1.439 5.649 11.980 -1.5710 0.7223 0.5829 5044TIP3 H271707 1.302 5.586 11.976 -0.5398 -1.6148 0.3892 5045TIP3 OH271708 7.550 6.468 12.328 -0.3475 -0.1799 -0.1686 5045TIP3 H171709 7.554 6.519 12.247 0.9906 -0.5530 -0.3538 5045TIP3 H271710 7.641 6.457 12.354 -0.7998 1.2426 2.2450 5046TIP3 OH271711 7.331 11.085 12.070 0.1115 -0.1665 0.1627 5046TIP3 H171712 7.279 11.121 11.998 0.7248 0.8959 0.2300 5046TIP3 H271713 7.346 10.994 12.045 -1.6495 -0.4852 0.0858 5047TIP3 OH271714 3.189 11.331 8.612 -0.0178 0.0982 -0.1293 5047TIP3 H171715 3.281 11.309 8.630 0.2330 -0.1335 -1.5345 5047TIP3 H271716 3.170 11.287 8.529 -1.8371 -1.0073 0.8144 5048TIP3 OH271717 8.855 3.941 10.940 -0.3798 -0.1912 -0.3959 5048TIP3 H171718 8.905 3.871 10.896 0.4420 0.5854 -0.7186 5048TIP3 H271719 8.837 3.906 11.027 3.0443 0.4676 0.7433 5049TIP3 OH271720 8.669 4.372 11.074 -0.6694 -0.5452 -0.6267 5049TIP3 H171721 8.717 4.431 11.017 0.5153 0.4984 1.3378 5049TIP3 H271722 8.578 4.401 11.069 -0.1290 1.4575 0.2312 5050TIP3 OH271723 6.984 10.166 0.063 0.1376 0.4334 0.5116 5050TIP3 H171724 6.896 10.185 0.096 0.3238 0.6399 0.8882 5050TIP3 H271725 7.031 10.248 0.071 -0.1411 0.8264 -1.3597 5051TIP3 OH271726 8.630 8.486 11.436 0.1674 -0.1905 -0.3874 5051TIP3 H171727 8.597 8.408 11.391 -1.2243 -0.2675 0.6645 5051TIP3 H271728 8.550 8.532 11.464 0.9757 0.8534 0.2685 5052TIP3 OH271729 9.091 2.663 10.682 -0.1871 0.6213 -0.4479 5052TIP3 H171730 9.091 2.568 10.692 2.4129 0.6870 1.2906 5052TIP3 H271731 9.120 2.697 10.767 0.0953 2.8889 -1.3549 5053TIP3 OH271732 3.909 5.005 12.706 -0.8192 0.5264 0.2465 5053TIP3 H171733 3.887 4.953 12.629 -1.2478 0.0817 0.6657 5053TIP3 H271734 3.834 5.064 12.716 0.4182 2.4803 -1.2626 5054TIP3 OH271735 9.772 9.067 12.699 0.3350 0.0346 -0.3738 5054TIP3 H171736 9.749 9.121 12.623 1.1765 0.2851 -0.4573 5054TIP3 H271737 9.860 9.096 12.724 -0.0301 0.1391 0.8659 5055TIP3 OH271738 7.117 4.828 12.857 0.3086 0.5178 -0.2382 5055TIP3 H171739 7.211 4.814 12.872 0.1246 1.1514 1.9136 5055TIP3 H271740 7.112 4.868 12.771 1.8095 -1.3766 -1.2901 5056TIP3 OH271741 1.446 5.443 4.052 -0.2139 0.0651 -0.6963 5056TIP3 H171742 1.525 5.416 4.004 0.3709 2.2421 -1.0849 5056TIP3 H271743 1.396 5.495 3.989 -1.0979 0.1784 0.0771 5057TIP3 OH271744 1.872 1.849 11.553 0.1053 -0.2773 0.5441 5057TIP3 H171745 1.962 1.815 11.553 -0.3538 -1.5788 1.7382 5057TIP3 H271746 1.882 1.940 11.579 1.0241 -0.6710 1.6723 5058TIP3 OH271747 3.996 3.546 9.572 0.1252 0.5812 0.1417 5058TIP3 H171748 3.905 3.562 9.545 0.1015 -2.5012 -2.2129 5058TIP3 H271749 4.045 3.618 9.532 -1.1086 1.5430 0.2853 5059TIP3 OH271750 1.793 4.027 8.897 0.0489 -0.1952 -1.1498 5059TIP3 H171751 1.710 4.045 8.941 0.9260 0.5486 0.2807 5059TIP3 H271752 1.778 3.946 8.849 -1.6062 0.1340 -1.2432 5060TIP3 OH271753 0.490 7.587 9.103 0.2316 0.7155 0.1126 5060TIP3 H171754 0.552 7.659 9.114 -0.9512 2.0463 -1.4769 5060TIP3 H271755 0.436 7.613 9.028 -1.7037 -0.7775 0.9135 5061TIP3 OH271756 10.758 10.464 3.370 -0.1588 0.0784 -0.4826 5061TIP3 H171757 10.668 10.468 3.403 0.0315 -1.9558 0.4096 5061TIP3 H271758 10.804 10.531 3.420 -0.7608 -0.2020 0.4843 5062TIP3 OH271759 1.154 2.188 1.893 -0.2117 0.5369 -0.8218 5062TIP3 H171760 1.170 2.174 1.800 -2.5324 0.3013 -1.2429 5062TIP3 H271761 1.096 2.116 1.919 -0.2064 1.0216 0.6292 5063TIP3 OH271762 8.948 9.192 12.334 -0.0463 -0.0113 0.3082 5063TIP3 H171763 8.975 9.160 12.248 -1.0187 1.7430 -0.7026 5063TIP3 H271764 8.917 9.114 12.380 -0.5842 -0.8240 -1.3510 5064TIP3 OH271765 5.617 4.842 9.716 0.0195 -0.1929 -0.6234 5064TIP3 H171766 5.664 4.786 9.777 2.0129 1.7040 -0.3040 5064TIP3 H271767 5.666 4.835 9.634 -0.7161 -0.2161 -1.0703 5065TIP3 OH271768 4.205 7.054 12.208 0.5808 0.0393 0.2108 5065TIP3 H171769 4.163 7.113 12.271 1.1479 -0.0469 0.6792 5065TIP3 H271770 4.229 7.110 12.134 -0.3488 0.0911 -0.0661 5066TIP3 OH271771 6.513 10.796 11.928 0.1335 -0.3268 -0.7190 5066TIP3 H171772 6.422 10.778 11.903 0.0667 -0.9610 -0.0761 5066TIP3 H271773 6.565 10.760 11.857 -0.0834 -1.3091 -0.3995 5067TIP3 OH271774 11.402 10.747 9.955 -0.3711 -0.2588 0.0986 5067TIP3 H171775 11.313 10.777 9.935 -0.8047 -0.6924 1.2516 5067TIP3 H271776 11.403 10.738 10.051 0.7936 -0.6363 0.0688 5068TIP3 OH271777 5.627 9.875 10.228 -0.8853 0.4863 -0.1573 5068TIP3 H171778 5.557 9.918 10.179 -1.0032 1.4944 0.8530 5068TIP3 H271779 5.658 9.942 10.290 -0.1725 -0.4755 0.5624 5069TIP3 OH271780 11.147 10.279 13.070 0.0232 -0.1549 -0.1222 5069TIP3 H171781 11.123 10.268 13.162 -0.8781 -2.1609 -0.5475 5069TIP3 H271782 11.088 10.347 13.038 -1.5115 -1.2886 0.1769 5070TIP3 OH271783 2.219 9.667 9.566 -0.1611 0.8830 0.4175 5070TIP3 H171784 2.246 9.590 9.617 3.2360 1.8850 0.3815 5070TIP3 H271785 2.131 9.687 9.598 -0.2917 -1.6947 1.9967 5071TIP3 OH271786 10.043 4.836 10.683 -0.3476 -0.2963 -0.0569 5071TIP3 H171787 10.076 4.857 10.771 -0.5168 1.2365 -0.3250 5071TIP3 H271788 10.122 4.824 10.631 -0.1688 1.5841 -0.2919 5072TIP3 OH271789 1.960 1.447 0.465 0.0634 -0.0189 -0.3924 5072TIP3 H171790 1.994 1.519 0.412 0.7754 0.1787 0.3246 5072TIP3 H271791 1.877 1.424 0.423 -0.6884 1.8974 -0.0369 5073TIP3 OH271792 8.025 5.132 10.658 0.0800 -0.3660 0.0574 5073TIP3 H171793 8.048 5.220 10.686 -0.8205 -0.0122 -0.2683 5073TIP3 H271794 7.967 5.099 10.728 0.1399 -0.5669 0.0130 5074TIP3 OH271795 0.725 0.115 0.231 0.0212 0.2151 0.0969 5074TIP3 H171796 0.725 0.079 0.142 0.9550 -1.2404 0.6650 5074TIP3 H271797 0.633 0.112 0.257 0.0260 -1.5571 0.0255 5075TIP3 OH271798 2.981 2.291 0.111 0.0350 -0.0477 1.2293 5075TIP3 H171799 2.948 2.212 0.070 -0.2426 -0.7198 2.6920 5075TIP3 H271800 2.938 2.294 0.196 -0.1387 1.8051 1.1353 5076TIP3 OH271801 5.199 7.637 8.757 -0.3440 0.6354 -0.4090 5076TIP3 H171802 5.107 7.653 8.776 0.3545 2.9781 1.5274 5076TIP3 H271803 5.245 7.711 8.797 2.4816 -0.9962 -0.3646 5077TIP3 OH271804 1.378 0.653 9.856 0.1141 -0.5422 -0.6699 5077TIP3 H171805 1.392 0.624 9.947 -0.1131 0.1431 -0.4159 5077TIP3 H271806 1.321 0.585 9.819 -1.0644 -0.0461 0.1585 5078TIP3 OH271807 8.536 10.263 1.887 -0.1727 0.3857 0.2789 5078TIP3 H171808 8.542 10.199 1.816 -0.9010 0.0516 0.5111 5078TIP3 H271809 8.457 10.239 1.935 0.0747 0.8717 0.9498 5079TIP3 OH271810 8.299 5.495 9.613 -0.3864 0.1846 0.0535 5079TIP3 H171811 8.345 5.530 9.537 -1.5155 -2.0531 -1.8018 5079TIP3 H271812 8.341 5.411 9.630 0.7617 1.2119 2.9126 5080TIP3 OH271813 5.997 9.336 13.563 -0.6092 -0.3676 -0.2765 5080TIP3 H171814 6.028 9.419 13.527 1.4551 -1.1634 -0.4426 5080TIP3 H271815 6.040 9.329 13.649 -0.6388 -1.3310 -0.3287 5081TIP3 OH271816 7.018 6.858 10.901 0.2853 -0.1223 0.3025 5081TIP3 H171817 6.991 6.885 10.813 4.1400 0.2643 -0.9927 5081TIP3 H271818 6.974 6.774 10.915 -4.3281 2.0424 0.2719 5082TIP3 OH271819 11.224 7.288 9.398 0.1044 0.2141 -0.1675 5082TIP3 H171820 11.245 7.289 9.305 1.7303 -4.8358 -0.1910 5082TIP3 H271821 11.306 7.263 9.440 -1.0138 0.6304 2.4662 5083TIP3 OH271822 3.518 2.095 9.750 -0.1926 -0.1224 0.7694 5083TIP3 H171823 3.571 2.125 9.676 -0.6523 0.3344 0.6248 5083TIP3 H271824 3.557 2.138 9.826 0.2067 -0.5007 0.7866 5084TIP3 OH271825 6.050 9.412 11.191 0.0445 0.2520 0.3655 5084TIP3 H171826 6.073 9.421 11.283 -2.3704 1.6454 0.9135 5084TIP3 H271827 6.068 9.320 11.171 -0.6500 -0.4494 2.6250 5085TIP3 OH271828 8.043 4.049 9.799 0.6588 0.1533 0.2496 5085TIP3 H171829 8.052 4.125 9.856 -0.8176 0.6016 -0.0489 5085TIP3 H271830 8.120 4.051 9.742 -0.1615 2.4814 -0.9290 5086TIP3 OH271831 10.324 8.592 11.279 -0.1352 0.3688 -0.3192 5086TIP3 H171832 10.336 8.679 11.240 -0.8530 -0.0416 -1.5525 5086TIP3 H271833 10.394 8.539 11.241 1.9720 0.9458 2.4500 5087TIP3 OH271834 5.751 9.495 9.213 0.2178 0.8796 0.1529 5087TIP3 H171835 5.673 9.496 9.267 -0.6075 0.4969 -0.9911 5087TIP3 H271836 5.741 9.569 9.153 0.3706 0.3994 -0.4811 5088TIP3 OH271837 5.972 11.319 12.239 0.9320 0.1808 0.7003 5088TIP3 H171838 5.932 11.319 12.326 3.4969 0.7326 1.9615 5088TIP3 H271839 5.965 11.228 12.209 0.4433 -0.1108 1.6586 5089TIP3 OH271840 8.787 2.456 4.059 -0.1077 -0.1153 0.1151 5089TIP3 H171841 8.807 2.512 4.134 0.0181 1.3358 -0.9767 5089TIP3 H271842 8.693 2.438 4.067 0.2803 -1.7646 1.7693 5090TIP3 OH271843 10.752 3.711 12.805 0.1966 -0.3113 0.3003 5090TIP3 H171844 10.727 3.696 12.714 -1.3549 1.5237 0.3351 5090TIP3 H271845 10.749 3.625 12.846 0.5312 -1.1126 -1.2832 5091TIP3 OH271846 0.287 0.641 11.471 -0.8743 -0.2247 0.0408 5091TIP3 H171847 0.233 0.565 11.497 0.6754 -1.0901 0.8800 5091TIP3 H271848 0.293 0.694 11.551 1.4112 -1.3469 0.6909 5092TIP3 OH271849 4.926 4.557 10.111 0.1584 -0.5483 -0.0649 5092TIP3 H171850 4.864 4.612 10.063 -1.4178 -0.2445 2.1502 5092TIP3 H271851 4.894 4.468 10.099 0.9010 -0.6873 -1.1155 5093TIP3 OH271852 2.390 1.604 11.623 0.4339 -0.4507 -1.2950 5093TIP3 H171853 2.443 1.620 11.545 -1.9220 -0.8396 -3.0932 5093TIP3 H271854 2.373 1.691 11.660 1.0362 -0.2132 -1.5792 5094TIP3 OH271855 1.641 10.553 0.951 -0.6803 0.7849 -0.0378 5094TIP3 H171856 1.712 10.558 0.887 0.0670 -2.3742 0.3296 5094TIP3 H271857 1.561 10.568 0.901 0.0091 0.0987 -1.3945 5095TIP3 OH271858 9.002 7.354 10.015 -0.2869 0.3053 -0.2061 5095TIP3 H171859 9.041 7.365 9.928 1.5649 1.0920 0.6694 5095TIP3 H271860 9.050 7.281 10.054 -0.7068 0.3287 0.3588 5096TIP3 OH271861 1.816 7.606 10.689 -0.4438 -1.2642 0.7918 5096TIP3 H171862 1.870 7.653 10.626 0.7193 1.2719 3.4291 5096TIP3 H271863 1.726 7.619 10.659 0.1126 -1.3316 -1.0125 5097TIP3 OH271864 7.389 4.435 9.107 -0.7142 -0.4150 -0.0118 5097TIP3 H171865 7.330 4.472 9.173 -0.1311 0.6524 -0.0640 5097TIP3 H271866 7.335 4.429 9.028 -1.2193 -1.0486 0.3737 5098TIP3 OH271867 4.245 7.865 10.118 -0.0432 0.3786 -0.6548 5098TIP3 H171868 4.218 7.953 10.093 0.1606 0.6346 -0.0154 5098TIP3 H271869 4.247 7.868 10.214 -0.6324 -0.5056 -0.6073 5099TIP3 OH271870 0.924 1.077 1.688 -0.5100 -0.5508 -0.6489 5099TIP3 H171871 0.890 0.999 1.643 -1.9353 0.2894 -1.1075 5099TIP3 H271872 0.902 1.063 1.780 2.7768 -2.4662 -0.0201 5100TIP3 OH271873 11.302 8.601 10.953 0.2091 -0.3080 0.2571 5100TIP3 H171874 11.259 8.537 10.898 -0.2971 1.0671 -1.0206 5100TIP3 H271875 11.351 8.657 10.892 -0.4769 1.3547 1.1453 5101TIP3 OH271876 3.279 5.164 12.903 -0.5053 -0.1001 -0.5518 5101TIP3 H171877 3.334 5.120 12.838 0.6114 1.3749 -0.6459 5101TIP3 H271878 3.194 5.120 12.896 0.3772 -1.8429 -1.0328 5102TIP3 OH271879 11.341 0.003 4.748 -0.1295 0.6761 0.6621 5102TIP3 H171880 11.280 0.025 4.678 0.1717 -1.2046 -0.2753 5102TIP3 H271881 11.286 -0.022 4.822 -0.4692 1.0362 0.5336 5103TIP3 OH271882 6.583 4.818 9.652 -0.1833 0.7026 -0.3754 5103TIP3 H171883 6.642 4.882 9.612 -0.7155 0.5243 -1.4681 5103TIP3 H271884 6.526 4.790 9.581 1.4467 -2.6872 -0.5440 5104TIP3 OH271885 2.632 2.389 12.195 -0.2266 -0.3237 0.2762 5104TIP3 H171886 2.539 2.371 12.206 -0.2317 -0.0164 0.7939 5104TIP3 H271887 2.666 2.397 12.285 -0.0285 1.1258 0.1061 5105TIP3 OH271888 9.513 9.446 3.049 -0.1210 -0.1498 -0.2009 5105TIP3 H171889 9.478 9.534 3.038 0.8946 0.2834 0.0095 5105TIP3 H271890 9.488 9.421 3.138 -0.2456 -0.0139 -0.1976 5106TIP3 OH271891 2.892 8.642 11.391 0.4105 -0.5782 -0.3631 5106TIP3 H171892 2.799 8.645 11.367 0.0999 -2.5098 0.4585 5106TIP3 H271893 2.893 8.651 11.486 1.0982 -0.3962 -0.3786 5107TIP3 OH271894 7.195 5.759 9.395 -0.0253 0.1149 0.0094 5107TIP3 H171895 7.129 5.700 9.358 -1.3430 0.0741 2.2413 5107TIP3 H271896 7.146 5.837 9.419 1.2481 1.1398 -0.6331 5108TIP3 OH271897 7.510 7.178 10.228 0.5562 -0.0496 -0.0348 5108TIP3 H171898 7.583 7.186 10.290 -0.5492 0.1506 1.2753 5108TIP3 H271899 7.551 7.192 10.142 2.4753 -2.2800 0.4217 5109TIP3 OH271900 4.082 7.217 12.399 0.0812 -0.1369 -0.1280 5109TIP3 H171901 4.076 7.300 12.446 -2.3963 0.2879 -1.0566 5109TIP3 H271902 4.053 7.152 12.462 0.4668 -0.0960 0.0965 5110TIP3 OH271903 10.876 6.458 10.230 0.1547 -0.2655 -0.3144 5110TIP3 H171904 10.797 6.412 10.200 0.9239 -1.5168 -0.5203 5110TIP3 H271905 10.844 6.541 10.265 -1.2452 -0.7264 -0.4312 5111TIP3 OH271906 2.729 9.755 0.879 0.7401 0.2663 0.2761 5111TIP3 H171907 2.755 9.764 0.971 0.6883 -0.0170 0.3188 5111TIP3 H271908 2.682 9.836 0.859 0.7688 0.3360 0.4949 5112TIP3 OH271909 10.531 10.309 11.373 0.7848 0.5970 -0.1369 5112TIP3 H171910 10.568 10.394 11.351 1.7786 0.5440 1.1780 5112TIP3 H271911 10.446 10.329 11.413 0.8250 0.9472 -0.2259 5113TIP3 OH271912 10.854 2.383 0.702 -0.5368 0.2597 0.3542 5113TIP3 H171913 10.815 2.361 0.787 1.9893 0.5134 1.6570 5113TIP3 H271914 10.860 2.299 0.657 -1.4688 0.0476 0.6021 5114TIP3 OH271915 7.509 1.670 11.658 -0.1076 -0.2330 0.3436 5114TIP3 H171916 7.474 1.638 11.741 0.0731 -0.5971 0.2803 5114TIP3 H271917 7.543 1.592 11.614 1.8049 0.2367 0.8853 5115TIP3 OH271918 9.636 2.672 10.161 -0.4488 -0.0975 0.1273 5115TIP3 H171919 9.544 2.672 10.186 -0.1023 -0.2120 1.4756 5115TIP3 H271920 9.684 2.672 10.244 0.7912 -2.6775 -0.5000 5116TIP3 OH271921 9.520 4.956 10.483 0.4724 -0.4818 -0.1608 5116TIP3 H171922 9.572 4.878 10.460 1.6979 0.7291 -1.6687 5116TIP3 H271923 9.568 4.994 10.557 0.3725 -0.6642 -0.0007 5117TIP3 OH271924 10.066 6.846 0.338 -0.5529 -0.2346 -0.0254 5117TIP3 H171925 10.012 6.792 0.396 -1.6373 -2.3863 -2.7745 5117TIP3 H271926 10.017 6.928 0.329 -2.0240 -1.1098 -0.3533 5118TIP3 OH271927 8.947 6.153 9.014 -0.0142 -0.1276 -0.1090 5118TIP3 H171928 9.019 6.210 9.041 1.8180 -1.3376 -2.1626 5118TIP3 H271929 8.901 6.203 8.946 -0.8225 0.4065 0.7979 5119TIP3 OH271930 2.765 0.870 9.906 0.2096 0.4183 -0.4498 5119TIP3 H171931 2.842 0.865 9.850 0.7691 0.9115 0.2689 5119TIP3 H271932 2.767 0.789 9.957 0.4417 0.5919 -0.1843 5120TIP3 OH271933 8.213 3.777 1.977 0.4101 -0.3431 -0.3085 5120TIP3 H171934 8.260 3.836 1.919 0.1968 -0.4352 -0.5757 5120TIP3 H271935 8.141 3.743 1.924 0.1061 -0.2898 0.0627 5121TIP3 OH271936 4.353 6.837 9.604 0.2640 0.2919 -0.1038 5121TIP3 H171937 4.422 6.803 9.546 0.4653 -0.0442 0.3224 5121TIP3 H271938 4.357 6.932 9.593 0.6527 0.2617 -0.2484 5122TIP3 OH271939 7.517 6.046 12.664 0.7181 0.0009 -0.4945 5122TIP3 H171940 7.575 6.048 12.588 0.2695 -1.6280 -0.9306 5122TIP3 H271941 7.574 6.065 12.739 2.2233 -2.9274 -0.7373 5123TIP3 OH271942 6.369 10.261 11.426 -0.4613 -0.5964 -0.0265 5123TIP3 H171943 6.297 10.289 11.370 -0.3505 -0.8303 -0.2867 5123TIP3 H271944 6.395 10.176 11.392 1.1255 0.2697 -1.0849 5124TIP3 OH271945 2.051 9.236 11.644 -0.8768 -0.1981 -0.0328 5124TIP3 H171946 2.105 9.170 11.687 0.5853 0.8105 -0.2379 5124TIP3 H271947 1.965 9.230 11.687 -0.1725 -0.8569 1.3247 5125TIP3 OH271948 2.267 3.768 4.547 -0.3560 0.0352 -0.3175 5125TIP3 H171949 2.252 3.743 4.639 0.9189 2.7806 0.7515 5125TIP3 H271950 2.204 3.838 4.530 0.3095 0.4792 -1.0628 5126TIP3 OH271951 7.356 1.863 2.291 -0.5207 -0.0404 -0.2011 5126TIP3 H171952 7.424 1.797 2.277 -1.4022 -1.2256 0.9175 5126TIP3 H271953 7.298 1.824 2.356 -1.6306 1.4347 -0.2697 5127TIP3 OH271954 6.904 4.713 11.327 0.4345 0.4734 0.3489 5127TIP3 H171955 6.967 4.780 11.303 1.2052 -0.3535 0.0004 5127TIP3 H271956 6.943 4.668 11.402 0.4613 -0.2993 -0.1099 5128TIP3 OH271957 10.808 2.854 10.222 0.0660 0.1385 -0.0945 5128TIP3 H171958 10.729 2.830 10.174 -0.0190 0.4164 -0.0918 5128TIP3 H271959 10.839 2.771 10.259 -0.9536 0.2209 1.0185 5129TIP3 OH271960 6.181 0.477 10.903 0.2562 -0.0854 0.8998 5129TIP3 H171961 6.247 0.501 10.968 0.3077 0.0951 0.7832 5129TIP3 H271962 6.232 0.458 10.824 0.2311 -0.7868 1.0455 5130TIP3 OH271963 7.463 5.612 10.286 0.0439 0.8119 -0.4246 5130TIP3 H171964 7.557 5.617 10.266 -0.3006 1.3526 -2.0646 5130TIP3 H271965 7.451 5.526 10.326 1.2042 0.6653 -0.3575 5131TIP3 OH271966 10.219 4.748 9.725 -0.1286 -0.5599 0.1818 5131TIP3 H171967 10.229 4.840 9.702 1.0912 -0.6480 0.2811 5131TIP3 H271968 10.128 4.727 9.703 -0.1973 0.4579 -0.5692 5132TIP3 OH271969 4.085 10.758 12.851 -0.2552 0.2352 0.2034 5132TIP3 H171970 3.996 10.766 12.819 -0.0823 -0.2544 -0.4060 5132TIP3 H271971 4.140 10.797 12.783 -0.0396 1.1151 0.8550 5133TIP3 OH271972 4.285 9.932 9.286 -0.3483 -0.1047 0.1036 5133TIP3 H171973 4.328 9.882 9.355 0.6119 -0.0186 -0.4169 5133TIP3 H271974 4.327 10.018 9.288 -2.5464 1.0505 1.5526 5134TIP3 OH271975 11.058 9.814 11.164 0.2549 0.1174 0.6866 5134TIP3 H171976 11.108 9.772 11.095 -0.0727 0.1450 0.4305 5134TIP3 H271977 11.102 9.898 11.179 1.1825 -0.4910 1.5102 5135TIP3 OH271978 5.422 0.666 9.150 -0.3916 -0.0304 -0.1200 5135TIP3 H171979 5.387 0.631 9.232 -0.7094 -1.8528 -0.9738 5135TIP3 H271980 5.346 0.700 9.103 -0.9027 -2.5265 -1.2763 5136TIP3 OH271981 4.738 0.505 10.392 -0.4171 -0.1756 0.2577 5136TIP3 H171982 4.681 0.481 10.465 -1.2602 0.7603 -0.0619 5136TIP3 H271983 4.680 0.507 10.316 -0.1076 1.4543 0.0377 5137TIP3 OH271984 1.617 9.049 10.486 0.3745 -0.1753 -0.2222 5137TIP3 H171985 1.657 9.126 10.525 -0.7055 1.0002 -1.3449 5137TIP3 H271986 1.677 8.977 10.507 1.7819 1.0827 0.2067 5138TIP3 OH271987 10.510 10.001 13.476 -0.0204 0.7585 0.7149 5138TIP3 H171988 10.450 10.062 13.519 -1.0720 -1.2524 2.2570 5138TIP3 H271989 10.492 9.916 13.517 1.4688 -0.5928 -1.2298 5139TIP3 OH271990 10.684 5.098 10.966 0.4145 0.2700 -0.0624 5139TIP3 H171991 10.748 5.060 10.906 -1.4338 -1.1917 -1.2405 5139TIP3 H271992 10.713 5.071 11.053 0.0277 -2.7267 -0.7495 5140TIP3 OH271993 8.015 4.492 13.043 0.0193 0.2586 0.1161 5140TIP3 H171994 8.057 4.567 13.086 -0.4421 -0.1066 1.2612 5140TIP3 H271995 7.966 4.531 12.971 1.1033 0.8579 -0.3296 5141TIP3 OH271996 4.904 7.890 3.699 -0.2908 0.0740 -0.4303 5141TIP3 H171997 4.970 7.955 3.676 0.8807 -0.3094 1.5800 5141TIP3 H271998 4.953 7.807 3.703 -1.3970 -0.6476 -1.2353 5142TIP3 OH271999 5.454 6.200 11.260 0.6958 -0.4295 -0.0420 5142TIP3 H172000 5.408 6.243 11.332 -1.1959 0.1694 -1.5212 5142TIP3 H272001 5.447 6.107 11.280 -2.1838 -0.4457 -0.6972 5143TIP3 OH272002 4.589 8.597 10.870 0.3215 -0.0288 -0.0899 5143TIP3 H172003 4.609 8.649 10.793 -1.3153 -1.2189 -1.3795 5143TIP3 H272004 4.673 8.557 10.894 1.3295 2.0761 0.1548 5144TIP3 OH272005 8.988 5.031 12.530 0.1580 -0.3520 -0.3480 5144TIP3 H172006 9.082 5.047 12.532 0.4170 -1.6849 1.7056 5144TIP3 H272007 8.979 4.940 12.560 -1.7855 -0.1892 -0.3234 5145TIP3 OH272008 8.156 1.777 11.850 0.3671 0.2438 0.2284 5145TIP3 H172009 8.141 1.730 11.768 -2.2179 -1.9494 1.7751 5145TIP3 H272010 8.075 1.825 11.864 0.6040 0.2507 1.6705 5146TIP3 OH272011 10.094 2.735 12.589 -0.1477 0.4200 0.2556 5146TIP3 H172012 10.139 2.657 12.622 -0.1166 -0.0469 -0.8545 5146TIP3 H272013 10.157 2.775 12.528 -1.3965 -0.5761 -1.8043 5147TIP3 OH272014 6.028 0.287 10.304 0.0945 0.0624 -0.3962 5147TIP3 H172015 6.103 0.235 10.331 -0.7692 -0.9787 0.0973 5147TIP3 H272016 6.012 0.347 10.377 -1.2607 -1.6649 0.8198 5148TIP3 OH272017 5.530 3.173 10.660 0.1155 0.4151 -0.4479 5148TIP3 H172018 5.613 3.213 10.634 3.3490 -4.2365 1.4608 5148TIP3 H272019 5.492 3.142 10.578 1.5354 0.5042 -1.1724 5149TIP3 OH272020 4.591 2.941 9.662 -0.2818 -0.3723 -0.2720 5149TIP3 H172021 4.496 2.938 9.657 -0.2277 -1.9200 -1.0774 5149TIP3 H272022 4.610 3.013 9.722 -1.9530 -0.1123 -0.0124 5150TIP3 OH272023 10.764 1.836 10.995 0.0716 -0.2200 -0.2738 5150TIP3 H172024 10.852 1.833 10.959 -0.6775 1.9705 -2.5391 5150TIP3 H272025 10.712 1.779 10.939 -0.3162 -0.0579 -0.0874 5151TIP3 OH272026 8.751 8.571 10.505 -0.3348 0.3778 -0.2486 5151TIP3 H172027 8.768 8.613 10.590 -0.0989 0.9511 -0.5700 5151TIP3 H272028 8.797 8.487 10.510 -0.2306 0.4566 0.1528 5152TIP3 OH272029 10.463 0.113 11.372 0.8930 -0.8124 -0.1369 5152TIP3 H172030 10.543 0.146 11.331 0.5174 1.3142 0.6924 5152TIP3 H272031 10.412 0.078 11.300 0.9645 1.3325 -1.3236 5153TIP3 OH272032 7.222 2.351 0.809 -0.0412 0.3087 -0.6561 5153TIP3 H172033 7.184 2.266 0.832 0.6989 0.2812 0.5524 5153TIP3 H272034 7.304 2.330 0.764 -0.4102 0.3881 -1.3849 5154TIP3 OH272035 10.400 6.179 10.917 0.0824 0.3261 -0.3356 5154TIP3 H172036 10.331 6.204 10.979 0.3362 0.0142 0.0804 5154TIP3 H272037 10.431 6.262 10.880 0.8047 0.6426 0.9098 5155TIP3 OH272038 8.747 5.101 9.681 -0.8471 -0.1184 -0.0504 5155TIP3 H172039 8.781 5.116 9.769 -1.7816 1.2193 0.1050 5155TIP3 H272040 8.682 5.169 9.668 -1.1736 -0.6743 -1.5549 5156TIP3 OH272041 9.645 4.612 1.846 0.1779 -0.2239 -0.2695 5156TIP3 H172042 9.648 4.688 1.904 -1.7353 -0.5392 0.3087 5156TIP3 H272043 9.699 4.546 1.890 -1.5363 -0.5858 1.3938 5157TIP3 OH272044 9.375 4.623 12.100 0.2013 0.1011 0.1081 5157TIP3 H172045 9.368 4.684 12.027 -1.2211 -1.1084 -0.8131 5157TIP3 H272046 9.467 4.630 12.128 0.6311 1.0000 -1.4073 5158TIP3 OH272047 0.150 8.256 10.746 0.2574 0.2117 -0.1625 5158TIP3 H172048 0.076 8.272 10.805 1.2417 -1.2032 1.5942 5158TIP3 H272049 0.225 8.244 10.805 1.5272 -0.1609 -1.7814 5159TIP3 OH272050 3.022 1.239 12.685 -0.1647 0.2432 0.5390 5159TIP3 H172051 3.059 1.302 12.747 -1.7376 1.1535 0.6192 5159TIP3 H272052 3.070 1.254 12.604 1.1974 -0.2364 1.2320 5160TIP3 OH272053 10.186 6.503 0.313 -0.2638 0.0292 -1.1841 5160TIP3 H172054 10.225 6.517 0.400 0.1500 -2.2444 -0.9645 5160TIP3 H272055 10.175 6.592 0.278 -0.2493 1.0028 1.0902 5161TIP3 OH272056 6.341 10.563 10.348 0.3762 -0.3358 -0.1717 5161TIP3 H172057 6.353 10.516 10.265 -0.1426 -0.5406 -0.1317 5161TIP3 H272058 6.359 10.497 10.415 0.4526 -0.2596 -0.1170 5162TIP3 OH272059 8.831 3.683 13.019 -0.4043 0.1039 0.1235 5162TIP3 H172060 8.818 3.778 13.025 0.4513 0.2574 -0.3935 5162TIP3 H272061 8.853 3.668 12.927 -2.9663 -0.9158 -0.4282 5163TIP3 OH272062 9.196 6.765 13.644 0.2467 -0.4662 -0.3414 5163TIP3 H172063 9.203 6.675 13.612 1.2904 -0.5465 0.0937 5163TIP3 H272064 9.228 6.819 13.571 -1.0633 -0.3749 -0.8828 5164TIP3 OH272065 8.611 0.294 10.449 0.0023 0.4907 -0.0510 5164TIP3 H172066 8.563 0.333 10.377 -0.7522 -1.1613 -0.4936 5164TIP3 H272067 8.678 0.240 10.407 -0.1009 -0.0592 0.4646 5165TIP3 OH272068 1.489 10.822 9.577 -0.0142 0.4652 -0.4931 5165TIP3 H172069 1.476 10.755 9.510 0.2809 -0.7482 0.6150 5165TIP3 H272070 1.503 10.903 9.528 1.3667 -0.5787 -1.9351 5166TIP3 OH272071 0.134 10.695 11.005 0.5339 -0.1333 0.0348 5166TIP3 H172072 0.105 10.785 10.989 0.1846 -0.2205 0.1574 5166TIP3 H272073 0.081 10.642 10.946 1.9246 -0.1208 -1.2883 5167TIP3 OH272074 10.582 1.558 13.038 -0.8320 0.2013 -0.1701 5167TIP3 H172075 10.514 1.501 13.001 0.8141 -1.7448 -0.4055 5167TIP3 H272076 10.544 1.589 13.120 -1.4033 -2.2764 0.6126 5168TIP3 OH272077 9.968 11.316 2.594 0.1661 0.2710 -0.2188 5168TIP3 H172078 9.966 11.302 2.689 0.8316 -0.6463 -0.3206 5168TIP3 H272079 9.937 11.406 2.582 1.5436 0.9635 0.9999 5169TIP3 OH272080 9.402 4.187 4.592 0.2328 0.6061 -0.0227 5169TIP3 H172081 9.330 4.209 4.533 0.4822 0.3292 -0.4375 5169TIP3 H272082 9.470 4.250 4.570 0.1773 0.7629 0.2543 5170TIP3 OH272083 0.917 9.946 9.832 -0.5005 1.0825 -0.4261 5170TIP3 H172084 0.925 10.011 9.902 -0.9792 1.0304 -0.3188 5170TIP3 H272085 0.823 9.935 9.821 -0.4804 -1.0054 0.9037 5171TIP3 OH272086 5.871 4.655 11.106 -0.9936 -0.2200 0.2897 5171TIP3 H172087 5.834 4.568 11.096 -1.6900 0.1443 -0.4188 5171TIP3 H272088 5.941 4.659 11.041 -0.5937 -0.4323 0.6985 5172TIP3 OH272089 5.569 9.953 12.814 0.6496 0.3381 0.8653 5172TIP3 H172090 5.507 10.026 12.809 -0.0527 -0.1389 2.1030 5172TIP3 H272091 5.534 9.886 12.756 1.5935 1.1578 -0.7139 5173TIP3 OH272092 4.403 2.488 9.395 0.0897 -0.2967 -0.5386 5173TIP3 H172093 4.448 2.460 9.316 -0.3466 0.6496 -1.1366 5173TIP3 H272094 4.313 2.457 9.384 0.4789 -1.8997 0.5030 5174TIP3 OH272095 1.044 9.186 12.464 -0.1321 0.2190 0.2305 5174TIP3 H172096 1.086 9.236 12.534 -0.2498 0.7363 -0.0622 5174TIP3 H272097 0.950 9.203 12.476 -0.1349 0.5455 -0.2244 5175TIP3 OH272098 6.604 11.187 11.028 -0.3065 0.2080 -0.0635 5175TIP3 H172099 6.572 11.239 11.102 -0.7012 -2.2360 1.5981 5175TIP3 H272100 6.687 11.151 11.058 -0.1829 -0.3699 -1.0537 5176TIP3 OH272101 7.742 11.625 12.388 0.0441 -0.4121 0.0447 5176TIP3 H172102 7.796 11.661 12.318 -2.0894 -2.6091 -3.0181 5176TIP3 H272103 7.780 11.540 12.407 -0.5362 -0.6765 0.0558 5177TIP3 OH272104 5.780 5.177 2.551 0.3643 1.1402 -0.4541 5177TIP3 H172105 5.793 5.226 2.471 0.3342 1.8132 -0.0538 5177TIP3 H272106 5.749 5.242 2.615 -3.0897 0.0387 -0.7930 5178TIP3 OH272107 10.610 7.434 0.477 -0.4520 0.0065 -0.0222 5178TIP3 H172108 10.589 7.510 0.531 -0.6536 -1.0277 1.4178 5178TIP3 H272109 10.699 7.450 0.446 0.2683 -0.0493 1.8951 5179TIP3 OH272110 7.065 5.246 8.731 0.3371 0.3611 0.0740 5179TIP3 H172111 7.155 5.272 8.754 0.9826 0.0373 -1.9180 5179TIP3 H272112 7.025 5.326 8.697 0.1159 0.3063 0.2024 5180TIP3 OH272113 6.806 5.232 10.644 -0.1172 -0.0305 0.0502 5180TIP3 H172114 6.870 5.268 10.583 3.2874 -3.4175 1.2726 5180TIP3 H272115 6.766 5.160 10.596 -0.9044 0.2075 0.3255 5181TIP3 OH272116 5.738 5.368 10.279 -0.0357 -0.4327 0.1865 5181TIP3 H172117 5.758 5.279 10.251 -1.7370 -0.1736 -2.1863 5181TIP3 H272118 5.798 5.423 10.228 1.3782 -0.1869 2.0305 5182TIP3 OH272119 9.628 9.772 12.481 -0.5846 0.6849 0.0904 5182TIP3 H172120 9.699 9.804 12.426 1.9185 -3.0921 0.7809 5182TIP3 H272121 9.652 9.797 12.570 0.1213 -0.8445 0.3584 5183TIP3 OH272122 7.903 8.556 10.905 0.0760 -0.2242 0.5542 5183TIP3 H172123 7.822 8.513 10.877 0.1318 0.1561 -0.2173 5183TIP3 H272124 7.881 8.594 10.990 0.3228 -2.6123 1.7564 5184TIP3 OH272125 6.518 8.511 13.288 -0.3006 0.1343 0.2034 5184TIP3 H172126 6.600 8.550 13.257 0.2102 -0.4026 0.8292 5184TIP3 H272127 6.500 8.441 13.224 -2.5120 2.7720 -2.3396 5185TIP3 OH272128 2.105 6.069 10.468 0.6145 0.2703 -0.1713 5185TIP3 H172129 2.051 6.146 10.486 -0.1606 0.2950 -2.3044 5185TIP3 H272130 2.067 6.000 10.523 -0.2020 0.8417 0.0004 5186TIP3 OH272131 8.088 10.540 9.795 -0.3708 0.4352 0.2020 5186TIP3 H172132 8.106 10.629 9.825 -2.8338 1.9600 -2.3363 5186TIP3 H272133 7.993 10.536 9.791 -0.2884 -2.0779 -0.4725 5187TIP3 OH272134 10.485 11.239 11.882 0.2502 0.0456 0.3718 5187TIP3 H172135 10.568 11.274 11.849 0.4198 -1.7941 -1.3649 5187TIP3 H272136 10.470 11.285 11.964 2.0741 1.7136 -0.1657 5188TIP3 OH272137 5.919 4.465 2.539 -0.8723 0.8979 0.3868 5188TIP3 H172138 5.860 4.465 2.464 1.2994 0.5854 -1.4255 5188TIP3 H272139 5.942 4.373 2.551 -0.1968 1.0903 0.5899 5189TIP3 OH272140 9.367 6.359 12.524 -0.3650 0.0318 -0.4779 5189TIP3 H172141 9.448 6.401 12.495 -0.8277 2.2222 1.1284 5189TIP3 H272142 9.387 6.265 12.523 2.1923 0.4887 -0.1858 5190TIP3 OH272143 0.269 5.781 10.179 -0.2106 -0.0480 -0.0095 5190TIP3 H172144 0.347 5.825 10.146 0.6956 -0.3842 1.5931 5190TIP3 H272145 0.196 5.834 10.147 0.8203 2.8053 1.9773 5191TIP3 OH272146 9.792 8.626 0.504 0.3541 0.3098 -0.1049 5191TIP3 H172147 9.828 8.714 0.493 2.3854 -0.4942 -0.3935 5191TIP3 H272148 9.776 8.595 0.415 -0.3916 0.3854 -0.0030 5192TIP3 OH272149 4.882 8.723 10.576 0.1397 0.5262 -0.0148 5192TIP3 H172150 4.789 8.701 10.572 0.0951 0.2396 1.6082 5192TIP3 H272151 4.927 8.642 10.552 0.0014 0.9647 -1.8756 5193TIP3 OH272152 10.265 0.262 11.500 0.6203 0.0725 0.1857 5193TIP3 H172153 10.336 0.239 11.440 1.3179 0.7668 0.7227 5193TIP3 H272154 10.185 0.244 11.451 1.0796 -2.7591 0.2913 5194TIP3 OH272155 8.216 9.784 9.957 -0.2152 -0.7103 -0.7749 5194TIP3 H172156 8.177 9.866 9.927 1.0211 0.1437 -0.1672 5194TIP3 H272157 8.168 9.762 10.037 0.9762 0.7480 0.4056 5195TIP3 OH272158 3.993 8.769 0.527 0.5915 0.1188 0.1473 5195TIP3 H172159 3.969 8.859 0.505 0.7857 0.6166 1.8393 5195TIP3 H272160 3.915 8.718 0.505 0.1920 0.8155 -0.0960 5196TIP3 OH272161 0.336 10.159 12.782 -0.0421 0.0684 0.3425 5196TIP3 H172162 0.432 10.164 12.783 -0.0187 0.0306 2.6179 5196TIP3 H272163 0.317 10.070 12.755 0.3917 1.0108 -3.7393 5197TIP3 OH272164 8.017 7.922 9.308 -0.2004 0.3578 0.0042 5197TIP3 H172165 8.043 7.949 9.220 1.9875 0.0518 0.4914 5197TIP3 H272166 8.098 7.888 9.347 -1.3556 -0.4928 1.7692 5198TIP3 OH272167 1.091 9.044 9.328 -0.1240 0.4400 -0.0156 5198TIP3 H172168 1.136 8.959 9.324 0.1056 0.6112 -1.4367 5198TIP3 H272169 1.025 9.039 9.259 -1.5269 0.6429 1.2706 5199TIP3 OH272170 0.742 4.154 11.261 0.4990 0.4991 0.6807 5199TIP3 H172171 0.686 4.104 11.201 0.6155 0.2703 0.7625 5199TIP3 H272172 0.711 4.245 11.252 1.5936 0.7573 -0.9719 5200TIP3 OH272173 3.938 4.593 11.933 -0.3733 0.5117 -0.3302 5200TIP3 H172174 4.033 4.599 11.921 -0.1349 0.6519 1.3208 5200TIP3 H272175 3.902 4.602 11.845 1.1338 0.6007 -0.9735 5201TIP3 OH272176 3.588 1.146 9.804 0.0077 0.4170 0.0725 5201TIP3 H172177 3.628 1.223 9.765 -0.9532 0.0467 -1.7321 5201TIP3 H272178 3.661 1.085 9.816 0.4027 0.7398 -0.6726 5202TIP3 OH272179 9.600 9.711 10.330 -0.3184 -0.2531 -0.0281 5202TIP3 H172180 9.597 9.720 10.235 -1.0513 -0.8756 -0.0729 5202TIP3 H272181 9.678 9.657 10.346 -0.7927 -1.0468 -0.3551 5203TIP3 OH272182 8.649 11.584 11.381 0.6271 0.5672 0.4113 5203TIP3 H172183 8.562 11.604 11.416 1.0621 1.7509 0.8760 5203TIP3 H272184 8.705 11.578 11.458 1.0525 0.2963 0.0860 5204TIP3 OH272185 8.361 7.655 11.511 0.0523 -0.0631 0.0683 5204TIP3 H172186 8.298 7.722 11.539 0.6508 1.1196 -1.2859 5204TIP3 H272187 8.433 7.662 11.573 -0.8349 -0.9940 1.2510 5205TIP3 OH272188 7.323 6.031 8.838 -0.0275 0.4149 -0.3709 5205TIP3 H172189 7.256 6.016 8.772 -0.4059 -0.1511 0.1212 5205TIP3 H272190 7.329 5.947 8.884 1.4147 0.2871 -0.7599 5206TIP3 OH272191 7.871 3.128 1.136 0.5194 -0.3064 -0.0916 5206TIP3 H172192 7.804 3.064 1.156 -0.0236 -0.0427 -1.0193 5206TIP3 H272193 7.949 3.076 1.115 0.8766 -0.5963 1.8170 5207TIP3 OH272194 7.985 4.770 0.686 0.1911 0.0118 -0.2252 5207TIP3 H172195 7.896 4.781 0.719 0.4322 -3.4350 2.0994 5207TIP3 H272196 7.978 4.700 0.621 1.1166 0.2572 -0.6048 5208TIP3 OH272197 9.102 8.457 12.901 0.4067 -0.2585 -0.2404 5208TIP3 H172198 9.141 8.371 12.910 -0.6926 -0.8934 -1.3507 5208TIP3 H272199 9.008 8.441 12.899 0.0807 1.1351 1.3297 5209TIP3 OH272200 0.213 1.826 12.672 -0.0076 -0.3322 -0.1732 5209TIP3 H172201 0.151 1.779 12.727 1.5464 -1.9900 0.2613 5209TIP3 H272202 0.184 1.809 12.583 -0.9305 0.0336 0.0496 5210TIP3 OH272203 3.716 8.575 12.542 -0.2350 0.1002 -0.2584 5210TIP3 H172204 3.647 8.524 12.584 -1.4705 1.9199 0.0368 5210TIP3 H272205 3.776 8.598 12.613 0.5363 -1.1690 -0.4540 5211TIP3 OH272206 1.315 2.400 9.396 -0.4182 -0.0570 -0.0744 5211TIP3 H172207 1.299 2.312 9.432 0.8245 -0.4845 -0.5162 5211TIP3 H272208 1.249 2.455 9.437 0.5085 -0.6516 2.4062 5212TIP3 OH272209 6.920 3.071 12.300 0.0590 -0.5818 0.2292 5212TIP3 H172210 6.928 2.987 12.255 -0.1257 -1.0644 1.0659 5212TIP3 H272211 6.834 3.104 12.275 0.5158 -0.1817 -0.8494 5213TIP3 OH272212 10.859 6.306 9.729 -0.1514 0.1635 -0.3263 5213TIP3 H172213 10.808 6.385 9.745 -0.3012 -0.0331 0.1914 5213TIP3 H272214 10.797 6.244 9.692 -0.0416 0.2757 -0.7007 5214TIP3 OH272215 10.777 9.946 9.308 -0.1560 0.0003 0.1221 5214TIP3 H172216 10.715 10.017 9.326 -0.7208 -1.0050 2.5359 5214TIP3 H272217 10.810 9.965 9.221 -1.3416 2.4430 0.1131 5215TIP3 OH272218 2.556 7.955 12.011 -0.4060 -0.2808 -0.2062 5215TIP3 H172219 2.577 7.862 12.006 -0.8672 -0.3909 -0.1649 5215TIP3 H272220 2.598 7.985 12.091 1.3425 -0.0267 -1.1829 5216TIP3 OH272221 11.247 6.692 11.356 -0.1063 0.2528 -0.0344 5216TIP3 H172222 11.182 6.729 11.417 0.7633 2.2763 -0.2426 5216TIP3 H272223 11.331 6.725 11.388 0.6894 -1.2308 -0.5417 5217TIP3 OH272224 10.644 3.764 10.853 0.4593 0.3875 -0.1113 5217TIP3 H172225 10.688 3.800 10.777 1.9172 0.9732 0.9714 5217TIP3 H272226 10.659 3.669 10.847 0.5554 0.4276 -0.5453 5218TIP3 OH272227 6.883 3.331 8.531 0.0370 -0.3737 -0.6305 5218TIP3 H172228 6.978 3.331 8.542 -0.1154 0.0165 1.1193 5218TIP3 H272229 6.866 3.404 8.471 0.8640 -0.7482 -1.3376 5219TIP3 OH272230 11.085 7.913 8.147 0.1184 -0.5939 -0.0047 5219TIP3 H172231 11.048 7.931 8.233 0.2840 0.4667 -0.1432 5219TIP3 H272232 11.136 7.833 8.159 0.3169 -0.3340 0.9367 5220TIP3 OH272233 5.061 6.368 10.610 -0.1443 0.0183 0.9470 5220TIP3 H172234 5.110 6.404 10.536 -1.0292 -0.1761 0.2414 5220TIP3 H272235 4.990 6.318 10.569 -1.1898 0.6413 1.9250 5221TIP3 OH272236 6.863 4.931 8.897 0.4961 0.2741 -0.6096 5221TIP3 H172237 6.795 4.998 8.905 1.6490 1.3454 0.9413 5221TIP3 H272238 6.862 4.887 8.982 0.7034 -0.7493 -1.1311 5222TIP3 OH272239 8.185 3.870 11.799 -1.0556 0.4179 -0.0824 5222TIP3 H172240 8.105 3.818 11.813 -0.6055 -0.0768 0.7242 5222TIP3 H272241 8.210 3.852 11.709 -1.4653 0.0242 -0.1219 5223TIP3 OH272242 7.039 0.067 8.776 0.8247 -0.3846 0.3211 5223TIP3 H172243 7.113 0.005 8.781 0.6302 -0.6817 -0.4024 5223TIP3 H272244 7.071 0.145 8.820 0.8537 -1.2143 1.8549 5224TIP3 OH272245 5.178 8.843 2.662 0.0308 0.8822 0.2203 5224TIP3 H172246 5.162 8.756 2.700 1.7587 0.7081 0.6841 5224TIP3 H272247 5.213 8.824 2.575 -2.7770 1.2503 -1.0722 5225TIP3 OH272248 1.489 6.750 8.967 -0.7473 0.0731 -0.6081 5225TIP3 H172249 1.417 6.755 9.030 0.4371 0.5154 0.7525 5225TIP3 H272250 1.483 6.832 8.918 -0.4452 0.6725 0.3302 5226TIP3 OH272251 8.108 7.968 9.045 -0.2587 -0.0127 -0.5262 5226TIP3 H172252 8.125 8.049 8.997 0.0814 0.0987 -0.2189 5226TIP3 H272253 8.121 7.899 8.980 0.9179 0.0947 -0.4345 5227TIP3 OH272254 3.194 7.787 10.703 0.3561 0.0790 0.0181 5227TIP3 H172255 3.275 7.790 10.652 1.0013 1.5102 1.0514 5227TIP3 H272256 3.155 7.874 10.691 -0.5654 -0.2869 0.2761 5228TIP3 OH272257 7.508 11.333 9.638 0.3268 0.4260 -0.1234 5228TIP3 H172258 7.522 11.355 9.546 -1.4976 0.2235 -0.4794 5228TIP3 H272259 7.586 11.283 9.662 0.0378 -1.1218 -2.0947 5229TIP3 OH272260 2.783 7.693 8.516 0.4577 -0.1116 0.3649 5229TIP3 H172261 2.802 7.733 8.431 1.3509 -0.5976 0.3277 5229TIP3 H272262 2.798 7.599 8.502 0.8232 -0.1721 1.1160 5230TIP3 OH272263 4.093 3.459 10.079 -0.4372 0.2432 0.4650 5230TIP3 H172264 4.131 3.481 9.994 -2.5381 0.5971 -0.4606 5230TIP3 H272265 4.132 3.521 10.140 -1.2606 2.1711 -0.8702 5231TIP3 OH272266 1.793 7.988 11.592 -0.8123 0.1321 -0.1807 5231TIP3 H172267 1.813 8.014 11.682 -1.4453 -1.1443 0.3596 5231TIP3 H272268 1.698 7.982 11.588 -0.7312 -1.7113 -0.3335 5232TIP3 OH272269 3.214 4.927 11.094 0.3096 -0.5007 -0.8228 5232TIP3 H172270 3.151 4.949 11.025 0.4557 -1.6875 -1.3592 5232TIP3 H272271 3.299 4.927 11.051 0.5616 0.0284 -0.3414 5233TIP3 OH272272 6.047 7.104 10.045 -0.1690 0.0867 -0.2251 5233TIP3 H172273 6.047 7.091 10.139 0.0864 0.5419 -0.1543 5233TIP3 H272274 6.138 7.090 10.019 -0.5678 -1.8880 -0.6919 5234TIP3 OH272275 9.063 7.358 8.064 -0.1009 -0.7374 0.3062 5234TIP3 H172276 9.104 7.444 8.057 -1.4855 -0.1332 -1.0058 5234TIP3 H272277 8.978 7.375 8.105 -0.4371 -1.4540 -0.0645 5235TIP3 OH272278 3.796 4.504 10.695 -0.1455 0.0570 -0.0406 5235TIP3 H172279 3.756 4.533 10.613 1.1717 -0.8432 -1.0448 5235TIP3 H272280 3.803 4.583 10.748 -0.8150 0.7017 -0.8905 5236TIP3 OH272281 11.250 5.826 10.443 -0.1765 0.7560 -0.7798 5236TIP3 H172282 11.298 5.897 10.486 -1.1362 0.4373 0.9122 5236TIP3 H272283 11.158 5.852 10.450 -0.4785 -0.2620 -0.8579 5237TIP3 OH272284 8.704 6.500 1.959 0.3063 -0.0159 -0.1325 5237TIP3 H172285 8.736 6.429 1.903 0.5922 -0.2005 0.2610 5237TIP3 H272286 8.622 6.528 1.918 0.1896 -0.5754 -0.2904 5238TIP3 OH272287 2.941 8.906 11.320 -0.2252 -0.5404 0.6406 5238TIP3 H172288 2.940 8.812 11.301 0.6272 -0.2631 -0.9752 5238TIP3 H272289 2.980 8.912 11.407 -1.6931 -1.7586 1.4194 5239TIP3 OH272290 9.226 5.896 11.194 0.6823 0.1663 0.0417 5239TIP3 H172291 9.183 5.812 11.212 0.4604 0.4740 0.9549 5239TIP3 H272292 9.216 5.946 11.274 1.6229 0.7301 -0.1879 5240TIP3 OH272293 4.589 7.436 10.325 -0.0838 -0.2323 0.1129 5240TIP3 H172294 4.540 7.389 10.257 -0.5603 1.5883 -0.8429 5240TIP3 H272295 4.544 7.520 10.333 2.0133 0.9335 0.2469 5241TIP3 OH272296 0.568 0.417 13.585 -0.3143 0.1407 0.0528 5241TIP3 H172297 0.511 0.488 13.556 -0.9673 -0.8808 -1.2647 5241TIP3 H272298 0.512 0.339 13.582 0.4959 -0.5098 1.0900 5242TIP3 OH272299 6.442 10.333 10.476 -0.1486 -0.2070 0.3148 5242TIP3 H172300 6.527 10.317 10.436 -0.7152 1.8288 -1.9261 5242TIP3 H272301 6.400 10.247 10.480 0.6709 -0.7714 -1.8699 5243TIP3 OH272302 5.907 7.780 12.215 -0.2024 -0.0976 -0.5837 5243TIP3 H172303 5.908 7.708 12.152 -1.5071 -0.7347 0.0713 5243TIP3 H272304 5.964 7.751 12.286 1.9702 0.9899 -1.7917 5244TIP3 OH272305 7.818 7.407 13.147 0.3739 -0.5214 1.0157 5244TIP3 H172306 7.801 7.464 13.072 -1.0352 -2.0940 0.0669 5244TIP3 H272307 7.912 7.393 13.145 0.2183 -2.0119 -1.6945 5245TIP3 OH272308 1.346 6.480 9.895 -0.2230 -0.4300 -0.3109 5245TIP3 H172309 1.287 6.405 9.894 0.1169 -0.7577 1.5311 5245TIP3 H272310 1.298 6.549 9.848 -0.5573 -1.7270 -1.9721 5246TIP3 OH272311 6.189 3.135 9.302 0.0394 0.0507 -0.0321 5246TIP3 H172312 6.197 3.149 9.396 2.5974 -0.5298 -0.0956 5246TIP3 H272313 6.253 3.195 9.263 -2.7638 2.2128 -1.6605 5247TIP3 OH272314 2.543 6.011 9.586 0.9049 0.0402 -0.1130 5247TIP3 H172315 2.512 6.096 9.618 1.9680 0.2207 0.4886 5247TIP3 H272316 2.522 6.011 9.493 -1.5548 -0.1607 0.3679 5248TIP3 OH272317 3.890 5.740 9.799 0.2450 0.3474 0.3638 5248TIP3 H172318 3.832 5.802 9.843 0.6103 0.2488 1.0019 5248TIP3 H272319 3.944 5.703 9.869 2.4315 1.8602 -0.4149 5249TIP3 OH272320 11.199 0.203 8.631 0.1008 0.4996 0.0555 5249TIP3 H172321 11.141 0.224 8.557 0.5001 -0.3356 -0.5082 5249TIP3 H272322 11.283 0.181 8.590 0.0189 -1.0933 0.6792 5250TIP3 OH272323 7.925 2.352 10.711 0.1275 -0.5174 -0.0878 5250TIP3 H172324 7.904 2.442 10.685 -1.3661 -0.9906 -0.6225 5250TIP3 H272325 7.941 2.358 10.806 -1.8330 0.0303 0.2556 5251TIP3 OH272326 3.332 7.404 11.678 0.1156 0.1740 -0.0653 5251TIP3 H172327 3.401 7.433 11.618 0.6161 -2.0219 -0.6513 5251TIP3 H272328 3.377 7.343 11.737 -1.3122 -1.3648 -0.5110 5252TIP3 OH272329 9.708 11.285 9.349 0.2057 -0.0302 -0.3487 5252TIP3 H172330 9.615 11.274 9.327 -0.0385 -0.2194 0.7149 5252TIP3 H272331 9.747 11.322 9.270 -0.1384 -2.8441 -1.9845 5253TIP3 OH272332 8.147 3.746 13.202 0.1155 0.0203 -0.2272 5253TIP3 H172333 8.152 3.803 13.279 0.1595 -0.9785 0.5437 5253TIP3 H272334 8.229 3.761 13.156 0.7882 -0.4781 0.7626 5254TIP3 OH272335 5.896 4.582 4.382 -0.0598 -0.0546 -0.0739 5254TIP3 H172336 5.914 4.663 4.431 0.0223 0.0005 -0.1951 5254TIP3 H272337 5.944 4.515 4.430 0.2335 0.0431 -0.2274 5255TIP3 OH272338 5.470 5.168 2.716 -0.4957 1.0042 -0.1647 5255TIP3 H172339 5.394 5.196 2.665 1.6911 0.7158 -3.9462 5255TIP3 H272340 5.506 5.249 2.752 -1.5794 1.3452 0.1912 5256TIP3 OH272341 6.491 2.452 3.443 -0.3132 -0.2372 -0.4798 5256TIP3 H172342 6.437 2.376 3.418 0.7602 -0.3655 -2.6949 5256TIP3 H272343 6.498 2.447 3.538 -0.3911 -2.8480 -0.5398 5257TIP3 OH272344 1.822 10.515 1.372 0.0417 -0.3933 0.0818 5257TIP3 H172345 1.767 10.538 1.447 -0.8130 -1.7043 -0.0960 5257TIP3 H272346 1.767 10.456 1.320 0.7850 0.1226 -1.3430 5258TIP3 OH272347 4.296 0.634 11.134 -0.4742 -0.2809 0.1991 5258TIP3 H172348 4.340 0.719 11.129 1.1835 -1.1111 -0.0836 5258TIP3 H272349 4.268 0.617 11.044 -1.2577 0.1502 0.3422 5259TIP3 OH272350 9.450 9.654 9.077 -0.3606 0.3517 0.3493 5259TIP3 H172351 9.538 9.676 9.047 -0.5581 1.4957 0.5542 5259TIP3 H272352 9.417 9.735 9.117 -1.8436 0.2146 -0.5257 5260TIP3 OH272353 9.358 6.312 11.202 -0.2361 -1.0816 0.6024 5260TIP3 H172354 9.273 6.291 11.240 0.3134 -1.4104 1.6844 5260TIP3 H272355 9.373 6.244 11.137 -0.4814 -1.4279 0.9092 5261TIP3 OH272356 2.937 2.426 10.038 -0.7155 0.2605 -0.2935 5261TIP3 H172357 2.889 2.376 9.973 -0.5435 0.7144 -0.7726 5261TIP3 H272358 2.871 2.480 10.081 -0.3113 3.3062 -3.1032 5262TIP3 OH272359 4.855 0.695 12.447 0.0900 -0.2229 -0.8170 5262TIP3 H172360 4.938 0.654 12.472 0.1139 -0.7745 -1.7397 5262TIP3 H272361 4.861 0.705 12.352 -0.9245 -0.3296 -0.9070 5263TIP3 OH272362 3.436 9.669 0.148 0.2772 0.5073 0.0212 5263TIP3 H172363 3.364 9.731 0.148 0.5676 0.8709 1.1614 5263TIP3 H272364 3.513 9.721 0.170 0.2542 -0.4738 2.9757 5264TIP3 OH272365 5.358 2.051 3.144 -0.5528 0.3298 0.9956 5264TIP3 H172366 5.451 2.028 3.148 -0.3454 0.7501 -0.5216 5264TIP3 H272367 5.355 2.131 3.092 -1.8137 -0.1481 0.2613 5265TIP3 OH272368 7.316 0.765 10.833 0.0735 0.0791 -0.3110 5265TIP3 H172369 7.337 0.846 10.786 -1.1978 0.4542 -0.2514 5265TIP3 H272370 7.398 0.741 10.876 0.0178 2.3797 1.2323 5266TIP3 OH272371 8.483 4.434 9.871 0.4117 -0.2378 0.4253 5266TIP3 H172372 8.486 4.452 9.965 0.2298 -0.3566 0.4556 5266TIP3 H272373 8.559 4.479 9.835 -0.6905 1.6394 0.3209 5267TIP3 OH272374 0.053 0.606 10.600 -0.3382 0.1291 0.2252 5267TIP3 H172375 0.052 0.514 10.573 1.0494 0.3738 -0.7506 5267TIP3 H272376 0.024 0.653 10.522 1.3320 0.6717 -0.0983 5268TIP3 OH272377 7.502 6.098 13.506 -0.4418 0.0544 0.2102 5268TIP3 H172378 7.483 6.004 13.510 -3.8379 0.5287 -0.8512 5268TIP3 H272379 7.549 6.110 13.424 -0.8430 -0.6539 -0.1320 5269TIP3 OH272380 3.559 3.940 12.406 0.3995 -0.1312 -0.1981 5269TIP3 H172381 3.482 3.883 12.408 0.5932 -0.3855 -0.0990 5269TIP3 H272382 3.633 3.882 12.423 0.8367 -0.2531 -2.2741 5270TIP3 OH272383 6.190 8.387 13.004 0.1509 -0.7201 -0.2492 5270TIP3 H172384 6.278 8.424 13.003 -1.0263 2.4858 0.9568 5270TIP3 H272385 6.191 8.326 13.078 1.1047 -0.0221 0.3368 5271TIP3 OH272386 7.378 8.404 10.226 -0.3639 -0.3215 -0.1205 5271TIP3 H172387 7.371 8.309 10.240 0.4795 -0.1869 1.4879 5271TIP3 H272388 7.468 8.417 10.198 -0.4965 0.0089 -0.3959 5272TIP3 OH272389 10.792 1.460 10.597 -0.2182 -0.5013 0.2453 5272TIP3 H172390 10.786 1.395 10.667 -0.6882 0.1966 0.8684 5272TIP3 H272391 10.808 1.409 10.518 -0.9773 -1.4070 0.6632 5273TIP3 OH272392 0.031 5.743 12.791 0.5079 -0.2479 0.0636 5273TIP3 H172393 0.089 5.804 12.837 1.0938 0.1941 -1.2358 5273TIP3 H272394 -0.054 5.755 12.832 0.7852 0.9054 0.3156 5274TIP3 OH272395 9.441 2.524 10.828 0.4597 -0.4088 0.5311 5274TIP3 H172396 9.363 2.513 10.882 0.8353 -2.3467 0.7557 5274TIP3 H272397 9.423 2.602 10.776 -0.9040 0.1572 1.7719 5275TIP3 OH272398 6.115 2.797 11.667 -0.2875 0.6976 0.0669 5275TIP3 H172399 6.094 2.757 11.583 -2.0373 1.8861 -0.1164 5275TIP3 H272400 6.158 2.727 11.716 -0.1347 -0.3264 -1.4473 5276TIP3 OH272401 1.014 5.999 10.388 0.2557 0.0574 0.3047 5276TIP3 H172402 1.069 6.008 10.466 0.3809 0.6788 0.1475 5276TIP3 H272403 0.931 6.041 10.412 -0.0830 -0.6744 0.4604 5277TIP3 OH272404 0.171 8.805 11.067 -0.2897 0.3561 0.3953 5277TIP3 H172405 0.117 8.809 11.145 0.2006 -0.6175 0.7952 5277TIP3 H272406 0.247 8.752 11.092 0.1290 0.4633 -0.5824 5278TIP3 OH272407 7.851 4.560 12.081 0.6014 0.6371 0.3004 5278TIP3 H172408 7.765 4.518 12.079 1.3667 -1.1457 -3.1616 5278TIP3 H272409 7.866 4.579 12.174 -2.7326 -0.5797 1.2420 5279TIP3 OH272410 8.406 11.488 10.131 -0.4244 -0.5614 0.0333 5279TIP3 H172411 8.338 11.453 10.072 -1.4951 0.3663 0.6895 5279TIP3 H272412 8.461 11.542 10.074 -1.0327 -0.2329 -0.2505 5280TIP3 OH272413 4.986 7.370 10.655 -0.2190 -0.3615 -0.0924 5280TIP3 H172414 4.957 7.442 10.599 1.5936 1.4250 1.0996 5280TIP3 H272415 4.906 7.322 10.676 -1.6071 1.6049 -0.5520 5281TIP3 OH272416 3.934 5.149 10.526 0.4533 0.2156 -0.0588 5281TIP3 H172417 3.987 5.184 10.597 1.1673 -0.6005 -0.1632 5281TIP3 H272418 3.945 5.054 10.533 -2.4436 -0.1637 1.0368 5282TIP3 OH272419 6.850 10.273 11.090 -0.2385 0.4066 0.2880 5282TIP3 H172420 6.927 10.240 11.044 -0.5111 -1.0586 0.8417 5282TIP3 H272421 6.882 10.292 11.178 0.0501 2.2479 -0.1778 5283TIP3 OH272422 1.459 11.437 3.195 0.6197 -0.3542 -0.8387 5283TIP3 H172423 1.409 11.481 3.263 -0.4470 -1.2618 -0.9988 5283TIP3 H272424 1.541 11.413 3.237 -0.4887 -1.9769 0.5629 5284TIP3 OH272425 1.079 7.738 9.779 0.0886 -0.3757 -0.4790 5284TIP3 H172426 0.995 7.781 9.796 -0.1603 -0.9420 -0.2142 5284TIP3 H272427 1.061 7.645 9.796 0.7504 -0.5096 -0.4963 5285TIP3 OH272428 11.380 2.276 12.153 0.4881 -0.4540 0.2841 5285TIP3 H172429 11.456 2.244 12.105 1.4206 -1.7817 2.5326 5285TIP3 H272430 11.409 2.284 12.244 -1.0678 2.4198 0.6796 5286TIP3 OH272431 1.990 3.888 3.691 -0.4403 -0.5022 -0.1630 5286TIP3 H172432 2.049 3.813 3.676 -0.5654 -0.7056 0.3308 5286TIP3 H272433 1.976 3.925 3.604 -1.7994 -2.1250 -0.6947 5287TIP3 OH272434 10.204 1.876 12.590 -0.3734 -0.3336 0.1470 5287TIP3 H172435 10.202 1.811 12.520 0.0090 -0.1902 -0.0017 5287TIP3 H272436 10.218 1.960 12.545 2.3062 -0.5001 0.5273 5288TIP3 OH272437 7.115 6.176 11.145 0.1329 0.5379 -0.1126 5288TIP3 H172438 7.039 6.190 11.088 -1.3274 -1.7068 1.0988 5288TIP3 H272439 7.169 6.113 11.097 -0.8595 -0.9791 0.6422 5289TIP3 OH272440 2.370 11.170 13.655 0.1825 -0.6610 -0.4134 5289TIP3 H172441 2.356 11.210 13.569 -0.1372 -0.2330 -0.1660 5289TIP3 H272442 2.465 11.173 13.667 0.1391 0.5257 -0.1753 5290TIP3 OH272443 4.620 9.499 1.814 0.0739 0.3886 0.4482 5290TIP3 H172444 4.635 9.410 1.781 1.6269 0.2212 1.5216 5290TIP3 H272445 4.536 9.525 1.775 1.0738 -0.3343 -2.4151 5291TIP3 OH272446 0.705 6.302 13.302 -0.3595 0.3956 0.8203 5291TIP3 H172447 0.612 6.317 13.315 -0.4645 -0.3962 1.0344 5291TIP3 H272448 0.742 6.389 13.290 -1.0608 0.7470 1.1667 5292TIP3 OH272449 9.876 2.943 12.512 -0.7293 0.4992 0.0379 5292TIP3 H172450 9.788 2.934 12.547 -0.4929 -1.8933 0.2000 5292TIP3 H272451 9.925 2.871 12.551 0.9485 0.9651 -1.0853 5293TIP3 OH272452 1.533 8.558 11.636 -0.0372 0.6004 0.2950 5293TIP3 H172453 1.515 8.530 11.726 1.9747 1.9085 1.1777 5293TIP3 H272454 1.491 8.644 11.629 -0.0061 0.5977 0.0851 5294TIP3 OH272455 0.296 9.304 2.597 0.1312 -0.2709 -0.2961 5294TIP3 H172456 0.269 9.387 2.636 2.5284 -0.5037 2.1274 5294TIP3 H272457 0.306 9.324 2.504 0.6131 2.1870 0.2088 5295TIP3 OH272458 4.733 5.511 1.202 -0.2267 0.0944 0.2852 5295TIP3 H172459 4.800 5.569 1.167 0.4248 0.2729 1.7629 5295TIP3 H272460 4.759 5.496 1.293 -0.2483 -2.7010 -0.0810 5296TIP3 OH272461 5.395 1.408 10.564 -0.0785 -0.1016 0.0046 5296TIP3 H172462 5.419 1.389 10.654 -0.3559 1.4341 0.4324 5296TIP3 H272463 5.316 1.463 10.571 0.5117 0.9503 -1.1089 5297TIP3 OH272464 8.531 4.017 11.788 0.9104 -0.3019 -0.1879 5297TIP3 H172465 8.573 4.016 11.702 0.1008 2.5005 -0.7189 5297TIP3 H272466 8.444 4.054 11.771 0.8960 0.7569 1.8747 5298TIP3 OH272467 3.935 4.478 1.227 0.1099 0.1070 0.7037 5298TIP3 H172468 3.962 4.510 1.141 2.5813 -1.6251 0.7376 5298TIP3 H272469 3.930 4.383 1.217 0.9253 -0.1737 2.5760 5299TIP3 OH272470 3.616 6.234 11.322 -0.3830 -0.5807 0.5138 5299TIP3 H172471 3.638 6.141 11.332 0.8991 -0.3709 -0.1756 5299TIP3 H272472 3.663 6.262 11.244 0.2730 0.9586 1.4107 5300TIP3 OH272473 3.483 1.131 4.102 0.2460 0.1475 -0.0620 5300TIP3 H172474 3.571 1.127 4.065 0.3771 -3.8561 0.2379 5300TIP3 H272475 3.426 1.149 4.027 1.2051 2.7672 -0.2586 5301TIP3 OH272476 4.127 8.291 13.618 0.5303 0.2103 0.5743 5301TIP3 H172477 4.214 8.313 13.651 1.0496 0.1465 -0.6705 5301TIP3 H272478 4.141 8.271 13.525 -1.0731 2.1005 -0.1745 5302TIP3 OH272479 5.428 9.777 12.659 0.3917 0.8275 0.2201 5302TIP3 H172480 5.427 9.782 12.563 -0.8587 -0.9580 0.0855 5302TIP3 H272481 5.342 9.809 12.686 2.0564 5.3005 1.1596 5303TIP3 OH272482 8.780 4.211 11.728 0.4040 0.3298 1.1897 5303TIP3 H172483 8.755 4.170 11.645 0.9958 1.5628 0.3690 5303TIP3 H272484 8.699 4.247 11.763 0.5020 1.9047 -0.0838 5304TIP3 OH272485 9.928 3.448 12.311 -0.0726 0.0308 -0.1675 5304TIP3 H172486 9.923 3.390 12.386 0.1610 -0.3259 -0.4225 5304TIP3 H272487 9.872 3.407 12.245 -2.4067 1.6768 0.6604 5305TIP3 OH272488 10.107 7.672 2.267 -0.0874 -0.4211 0.4069 5305TIP3 H172489 10.025 7.628 2.243 -1.1239 1.1927 0.8201 5305TIP3 H272490 10.134 7.631 2.349 -1.4182 0.1500 1.1584 5306TIP3 OH272491 10.062 3.078 9.907 0.0158 -1.2325 -0.0792 5306TIP3 H172492 10.009 3.157 9.910 0.5621 -0.8594 -0.2131 5306TIP3 H272493 10.089 3.071 9.815 1.0136 -0.8719 0.1725 5307TIP3 OH272494 5.142 1.041 10.630 -0.2836 0.4464 -0.3520 5307TIP3 H172495 5.221 1.058 10.681 0.3458 -0.4845 -0.9826 5307TIP3 H272496 5.163 1.074 10.542 -1.2438 1.7630 -0.1190 5308TIP3 OH272497 5.573 9.563 13.251 0.5611 0.2016 -0.0576 5308TIP3 H172498 5.513 9.542 13.323 -0.8189 2.0444 -0.5968 5308TIP3 H272499 5.621 9.482 13.236 -0.9598 -1.0105 1.2082 5309TIP3 OH272500 4.410 9.928 10.620 -0.6650 -0.1194 -0.3191 5309TIP3 H172501 4.455 9.877 10.553 1.0429 1.0367 -0.1244 5309TIP3 H272502 4.329 9.957 10.579 -0.2340 -0.4783 -1.4448 5310TIP3 OH272503 10.123 7.037 9.807 0.1625 -0.6241 0.4265 5310TIP3 H172504 10.072 6.977 9.754 0.3390 -1.0001 0.6809 5310TIP3 H272505 10.065 7.111 9.822 0.1405 -0.4714 -0.3647 5311TIP3 OH272506 4.464 9.800 12.521 -0.3746 -0.3553 0.4720 5311TIP3 H172507 4.455 9.878 12.466 -1.4793 -0.4693 0.4605 5311TIP3 H272508 4.472 9.833 12.610 1.6432 -0.1601 0.2641 5312TIP3 OH272509 6.131 9.523 3.059 -0.2879 0.1554 -0.4820 5312TIP3 H172510 6.055 9.555 3.107 -1.4978 -1.1488 -1.4497 5312TIP3 H272511 6.199 9.514 3.126 -0.6348 2.2667 0.2351 5313TIP3 OH272512 9.125 10.678 13.357 0.1103 0.0941 0.3479 5313TIP3 H172513 9.038 10.686 13.395 0.2432 1.3625 0.4179 5313TIP3 H272514 9.168 10.609 13.409 -1.2538 -1.4835 -0.5183 5314TIP3 OH272515 8.957 10.795 0.628 0.0723 -0.3661 0.0503 5314TIP3 H172516 8.889 10.774 0.565 -0.5601 -2.7775 1.3784 5314TIP3 H272517 8.918 10.861 0.686 -0.8576 -1.1365 0.3157 5315TIP3 OH272518 2.363 4.578 4.130 -0.0942 0.2615 -0.0612 5315TIP3 H172519 2.308 4.641 4.083 -0.8572 -0.2869 0.0811 5315TIP3 H272520 2.308 4.500 4.140 1.1464 -0.7821 -1.0439 5316TIP3 OH272521 2.395 1.159 8.841 -0.0227 0.0883 0.1114 5316TIP3 H172522 2.455 1.118 8.780 -0.8933 -1.1505 0.0522 5316TIP3 H272523 2.342 1.217 8.787 0.3557 0.3189 -0.0162 5317TIP3 OH272524 6.939 4.894 9.650 0.1673 -0.0543 -0.4309 5317TIP3 H172525 6.859 4.926 9.609 -0.2052 -0.6803 -0.2045 5317TIP3 H272526 6.969 4.967 9.704 0.1048 0.4103 -1.0147 5318TIP3 OH272527 7.787 6.442 11.012 -0.1484 -0.0367 -0.6004 5318TIP3 H172528 7.804 6.381 11.084 -1.6314 -0.1325 -0.2968 5318TIP3 H272529 7.693 6.435 10.996 -0.0494 0.8767 -1.7527 5319TIP3 OH272530 0.605 7.282 9.190 -0.1338 -0.2577 -0.2732 5319TIP3 H172531 0.592 7.191 9.164 0.6574 -0.2189 -0.8534 5319TIP3 H272532 0.636 7.325 9.111 0.3556 0.3176 0.2160 5320TIP3 OH272533 3.485 0.389 10.577 -0.4465 0.1271 0.2061 5320TIP3 H172534 3.501 0.375 10.483 -0.3490 0.5759 0.1494 5320TIP3 H272535 3.391 0.381 10.587 -0.3546 -0.9617 0.2567 5321TIP3 OH272536 9.573 6.944 10.248 -0.0373 0.0153 0.3744 5321TIP3 H172537 9.626 6.950 10.168 0.9134 4.2531 1.1200 5321TIP3 H272538 9.636 6.954 10.319 -1.2380 -0.7824 1.5969 5322TIP3 OH272539 8.297 11.193 0.575 0.2689 0.1858 0.5778 5322TIP3 H172540 8.321 11.257 0.643 -2.4485 0.9132 0.9493 5322TIP3 H272541 8.230 11.138 0.616 -1.4161 0.6102 -1.4551 5323TIP3 OH272542 1.468 4.770 10.072 -0.3716 0.1625 0.0469 5323TIP3 H172543 1.477 4.776 9.977 -0.9748 2.7224 0.0971 5323TIP3 H272544 1.556 4.789 10.105 -0.3528 0.1044 0.0308 5324TIP3 OH272545 5.261 1.664 11.466 0.5313 0.0332 -0.0337 5324TIP3 H172546 5.241 1.750 11.428 1.7097 0.0974 -0.5465 5324TIP3 H272547 5.222 1.601 11.405 0.6456 0.1868 -0.2689 5325TIP3 OH272548 2.196 5.894 8.491 0.1521 0.3182 0.2883 5325TIP3 H172549 2.267 5.874 8.431 -0.5448 1.9234 -1.1520 5325TIP3 H272550 2.205 5.829 8.561 2.7997 0.2666 0.0076 5326TIP3 OH272551 10.618 3.963 12.687 0.1560 -0.5869 0.0567 5326TIP3 H172552 10.686 3.971 12.753 0.6127 1.7007 -0.6142 5326TIP3 H272553 10.536 3.960 12.737 0.5644 -0.0906 0.7596 5327TIP3 OH272554 6.832 3.597 11.432 0.8305 0.5598 -0.4470 5327TIP3 H172555 6.814 3.572 11.341 0.9734 -2.0100 0.1731 5327TIP3 H272556 6.919 3.639 11.428 1.4016 -0.6419 -1.3406 5328TIP3 OH272557 0.415 0.688 13.503 1.3476 0.3327 -0.1273 5328TIP3 H172558 0.440 0.682 13.595 0.9548 0.2598 -0.0198 5328TIP3 H272559 0.473 0.754 13.466 0.3439 1.6736 0.5873 5329TIP3 OH272560 10.554 5.362 8.309 0.5014 -0.0276 0.3556 5329TIP3 H172561 10.521 5.272 8.302 0.6562 -0.0710 0.1918 5329TIP3 H272562 10.480 5.412 8.344 -0.0932 0.0786 -0.9915 5330TIP3 OH272563 10.449 11.064 0.640 0.2682 -0.1904 0.0635 5330TIP3 H172564 10.430 11.154 0.667 2.0181 0.5304 -0.9735 5330TIP3 H272565 10.475 11.019 0.721 -0.6982 0.1901 0.5991 5331TIP3 OH272566 8.500 5.870 9.830 -0.6592 0.2206 0.6186 5331TIP3 H172567 8.543 5.786 9.811 0.7020 0.9569 0.3204 5331TIP3 H272568 8.554 5.909 9.898 -0.8805 1.1704 0.2565 5332TIP3 OH272569 0.879 10.810 12.143 -0.3632 -0.2519 -0.0059 5332TIP3 H172570 0.974 10.809 12.154 -0.5408 -1.3276 2.0068 5332TIP3 H272571 0.858 10.901 12.123 1.2412 -0.3736 -2.6605 5333TIP3 OH272572 8.351 10.756 11.476 0.1211 0.0537 0.1518 5333TIP3 H172573 8.402 10.678 11.455 0.9159 0.3935 0.7620 5333TIP3 H272574 8.412 10.812 11.523 -0.5878 0.8322 0.1655 5334TIP3 OH272575 2.829 6.133 10.622 -0.2250 0.2268 -0.0414 5334TIP3 H172576 2.916 6.173 10.618 -0.3648 0.4515 -0.9722 5334TIP3 H272577 2.812 6.103 10.533 -0.4906 -1.1329 0.4453 5335TIP3 OH272578 7.823 3.724 11.009 0.2322 0.0346 -0.2203 5335TIP3 H172579 7.795 3.815 11.015 -0.3150 -0.0232 -1.4770 5335TIP3 H272580 7.771 3.679 11.076 -0.6858 0.3865 -0.6810 5336TIP3 OH272581 9.991 4.302 9.378 0.3098 -0.6206 -0.5390 5336TIP3 H172582 10.062 4.287 9.441 0.3610 0.4100 -0.3309 5336TIP3 H272583 9.911 4.287 9.429 0.2509 2.4298 0.5246 5337TIP3 OH272584 1.502 5.524 12.895 0.1621 0.2888 0.1269 5337TIP3 H172585 1.414 5.543 12.862 0.4070 0.5009 -0.4171 5337TIP3 H272586 1.499 5.551 12.987 -0.4959 -0.1975 0.2541 5338TIP3 OH272587 2.271 9.678 10.567 0.9802 -0.0543 -0.1118 5338TIP3 H172588 2.297 9.733 10.493 -2.8773 1.6327 -0.4844 5338TIP3 H272589 2.261 9.739 10.640 0.1529 -0.8581 0.4803 5339TIP3 OH272590 6.351 4.812 10.582 0.7616 0.1595 -0.0673 5339TIP3 H172591 6.365 4.814 10.487 -0.5224 1.1474 -0.2741 5339TIP3 H272592 6.438 4.816 10.620 1.2362 1.2628 -1.2150 5340TIP3 OH272593 1.973 2.222 10.264 0.4756 0.0824 0.3953 5340TIP3 H172594 2.005 2.269 10.341 2.6592 0.3025 -0.5697 5340TIP3 H272595 1.957 2.133 10.294 0.6227 0.3380 1.2425 5341TIP3 OH272596 4.482 6.521 10.816 -0.1444 0.0827 -0.0493 5341TIP3 H172597 4.488 6.462 10.741 1.3050 0.2843 -0.1210 5341TIP3 H272598 4.555 6.496 10.872 -2.1926 -1.2022 2.1774 5342TIP3 OH272599 0.958 1.198 9.746 -0.1776 0.1438 0.1519 5342TIP3 H172600 1.008 1.221 9.667 -1.1332 0.0323 -0.5147 5342TIP3 H272601 0.959 1.277 9.800 0.3750 0.2687 -0.0429 5343TIP3 OH272602 7.696 3.026 13.097 -0.6140 -0.1299 -0.3607 5343TIP3 H172603 7.604 3.029 13.070 -0.9116 -1.3633 0.4668 5343TIP3 H272604 7.694 2.991 13.186 0.6553 0.0239 -0.2529 5344TIP3 OH272605 5.131 6.546 10.418 0.1743 -0.1604 1.1577 5344TIP3 H172606 5.222 6.568 10.436 1.4879 -2.6358 -1.6335 5344TIP3 H272607 5.110 6.594 10.338 -0.5930 -0.5258 1.1330 5345TIP3 OH272608 2.017 0.344 10.028 -0.3773 0.0696 0.4528 5345TIP3 H172609 1.934 0.363 9.984 -0.4482 -1.9044 -0.3781 5345TIP3 H272610 1.997 0.353 10.122 -1.6035 -0.5825 0.2738 5346TIP3 OH272611 0.945 8.622 11.974 0.4367 -0.3093 -0.4410 5346TIP3 H172612 0.984 8.585 11.895 1.3710 1.5557 -0.8984 5346TIP3 H272613 0.898 8.700 11.943 0.4743 0.2227 0.7900 5347TIP3 OH272614 6.395 9.545 9.484 0.1110 0.3195 -0.3997 5347TIP3 H172615 6.445 9.627 9.493 -1.6833 1.2569 1.9223 5347TIP3 H272616 6.305 9.569 9.507 -0.4769 -2.3167 0.3506 5348TIP3 OH272617 0.300 1.843 8.531 -0.4246 0.0733 0.1869 5348TIP3 H172618 0.324 1.766 8.479 -1.6955 -0.3362 0.1807 5348TIP3 H272619 0.350 1.914 8.492 0.5159 -0.6818 -0.0243 5349TIP3 OH272620 2.089 3.601 12.407 -0.8153 -0.1940 0.2429 5349TIP3 H172621 2.095 3.642 12.321 -0.3920 1.3532 0.9573 5349TIP3 H272622 2.082 3.507 12.390 0.8983 -0.0592 -1.4274 5350TIP3 OH272623 6.999 10.129 11.882 -0.5751 -0.1619 -0.4286 5350TIP3 H172624 7.002 10.209 11.935 1.1088 0.6224 -1.6042 5350TIP3 H272625 7.082 10.129 11.834 -1.1642 -1.8754 -1.5444 5351TIP3 OH272626 11.542 4.889 1.060 0.4893 -0.2666 0.4161 5351TIP3 H172627 11.617 4.834 1.081 0.8679 -1.5731 -3.5719 5351TIP3 H272628 11.577 4.978 1.056 1.4631 -0.6470 0.2177 5352TIP3 OH272629 5.503 8.418 10.548 0.0228 -0.7993 -0.4394 5352TIP3 H172630 5.529 8.329 10.572 -0.0727 -0.6008 0.4618 5352TIP3 H272631 5.443 8.444 10.619 -0.7919 -0.4082 -1.2486 5353TIP3 OH272632 6.034 10.193 13.517 -0.1071 0.0167 0.7877 5353TIP3 H172633 5.970 10.123 13.502 0.2700 -0.0777 -0.4872 5353TIP3 H272634 5.999 10.267 13.468 -0.6545 0.8481 2.3609 5354TIP3 OH272635 6.598 3.865 11.979 0.2500 -0.5564 0.5849 5354TIP3 H172636 6.528 3.930 11.968 0.8496 0.4737 2.3502 5354TIP3 H272637 6.572 3.792 11.923 -0.8456 0.8886 -0.8854 5355TIP3 OH272638 2.909 4.450 0.363 0.0459 -0.0496 0.1591 5355TIP3 H172639 2.920 4.536 0.404 -3.0384 0.4330 0.2206 5355TIP3 H272640 2.913 4.468 0.269 -2.2841 0.6002 0.0969 5356TIP3 OH272641 8.581 9.553 0.008 -0.3305 0.1965 0.1301 5356TIP3 H172642 8.669 9.519 0.026 0.0450 0.5858 -0.8503 5356TIP3 H272643 8.569 9.624 0.070 -0.1411 -0.1569 0.5778 5357TIP3 OH272644 9.436 7.565 3.625 -0.2904 -0.0133 -0.6269 5357TIP3 H172645 9.515 7.542 3.674 1.2704 0.4528 -2.7441 5357TIP3 H272646 9.400 7.641 3.671 0.9597 0.2596 -0.0552 5358TIP3 OH272647 5.133 3.428 11.086 0.9802 0.4397 0.5174 5358TIP3 H172648 5.105 3.371 11.015 0.0034 1.2980 0.1778 5358TIP3 H272649 5.177 3.370 11.148 1.8161 -0.3251 -0.7634 5359TIP3 OH272650 3.805 7.646 11.315 -0.1456 -0.4376 0.0996 5359TIP3 H172651 3.814 7.564 11.363 -0.2867 -0.0155 0.8642 5359TIP3 H272652 3.714 7.645 11.284 -0.2193 -0.4629 0.3146 5360TIP3 OH272653 8.161 1.123 0.074 -0.3557 -0.1674 -0.3918 5360TIP3 H172654 8.151 1.031 0.050 -1.1225 -0.0256 -0.6449 5360TIP3 H272655 8.248 1.147 0.044 0.5807 -1.3033 1.3044 5361TIP3 OH272656 11.411 6.570 2.776 -0.1140 -0.6986 0.0594 5361TIP3 H172657 11.504 6.582 2.756 -0.4814 -1.6490 -2.6750 5361TIP3 H272658 11.365 6.628 2.716 -1.3576 0.7212 2.2227 5362TIP3 OH272659 10.926 8.399 1.255 -0.4143 0.2576 0.0034 5362TIP3 H172660 10.894 8.388 1.166 -0.1097 0.6198 -0.1526 5362TIP3 H272661 10.875 8.337 1.307 -0.6713 0.1273 -0.4041 5363TIP3 OH272662 9.387 6.765 10.295 0.3341 0.6531 -0.0223 5363TIP3 H172663 9.467 6.811 10.268 0.9918 0.9332 2.1864 5363TIP3 H272664 9.413 6.673 10.301 -0.3375 0.2566 -2.0444 5364TIP3 OH272665 9.350 6.441 9.476 0.0627 -0.1954 0.1794 5364TIP3 H172666 9.439 6.469 9.456 0.3770 0.7333 2.5372 5364TIP3 H272667 9.304 6.523 9.499 -1.2942 -0.7026 -0.6245 5365TIP3 OH272668 11.303 7.563 10.894 0.4942 0.1720 0.1903 5365TIP3 H172669 11.331 7.655 10.896 -0.1196 0.3596 2.4102 5365TIP3 H272670 11.207 7.568 10.894 0.4380 -0.5075 -0.7683 5366TIP3 OH272671 7.267 10.885 12.798 0.3717 0.2722 0.2638 5366TIP3 H172672 7.219 10.921 12.872 -0.8747 0.2808 -0.5250 5366TIP3 H272673 7.290 10.961 12.744 1.6706 0.3159 0.8353 5367TIP3 OH272674 8.206 10.494 10.151 0.0517 0.3016 0.0933 5367TIP3 H172675 8.228 10.476 10.060 1.6757 0.9863 0.3303 5367TIP3 H272676 8.252 10.427 10.201 0.5765 0.9743 0.5212 5368TIP3 OH272677 2.728 7.513 12.188 -0.0763 0.6206 -0.0836 5368TIP3 H172678 2.754 7.518 12.280 -2.6253 1.8984 0.6468 5368TIP3 H272679 2.633 7.506 12.190 -0.3256 1.9664 -2.6374 5369TIP3 OH272680 8.689 7.896 8.967 -0.5068 -0.1823 0.3174 5369TIP3 H172681 8.609 7.885 9.018 -0.3322 0.1732 0.6673 5369TIP3 H272682 8.721 7.807 8.955 -0.5036 -0.2634 0.8982 5370TIP3 OH272683 1.789 7.932 10.114 -0.4432 0.2665 0.3099 5370TIP3 H172684 1.723 7.985 10.068 0.1829 -0.3113 -1.3422 5370TIP3 H272685 1.810 7.982 10.192 1.5038 3.5248 -2.0429 5371TIP3 OH272686 11.456 6.311 13.084 0.4340 0.2058 -0.4082 5371TIP3 H172687 11.376 6.273 13.122 0.2835 -0.1021 -1.0279 5371TIP3 H272688 11.445 6.405 13.096 -0.5641 0.2543 -1.5185 5372TIP3 OH272689 5.951 8.492 8.758 -0.1103 0.2124 0.5064 5372TIP3 H172690 5.984 8.483 8.669 -0.2494 0.8156 0.3884 5372TIP3 H272691 5.998 8.567 8.793 -1.9269 1.6401 0.0525 5373TIP3 OH272692 1.491 4.700 10.833 0.1934 -0.1235 -0.1111 5373TIP3 H172693 1.441 4.621 10.811 -1.2014 0.0621 2.0859 5373TIP3 H272694 1.498 4.698 10.928 3.5317 0.4474 -0.2312 5374TIP3 OH272695 4.482 6.523 11.479 -0.3012 0.0295 -0.2316 5374TIP3 H172696 4.536 6.445 11.463 0.0477 0.2466 -0.1288 5374TIP3 H272697 4.414 6.493 11.539 -2.3439 -1.1125 -2.8810 5375TIP3 OH272698 3.345 0.078 10.538 0.5267 -0.4059 -0.2715 5375TIP3 H172699 3.381 0.017 10.473 0.3161 -3.0147 1.8473 5375TIP3 H272700 3.392 0.056 10.619 -0.1342 1.7872 0.7759 5376TIP3 OH272701 7.622 7.904 8.567 -0.3226 -1.0066 0.5317 5376TIP3 H172702 7.700 7.883 8.515 -0.3685 -1.5089 0.6614 5376TIP3 H272703 7.549 7.873 8.513 -0.5708 1.1073 -0.4353 5377TIP3 OH272704 1.620 5.016 10.225 -0.1153 -0.1606 -0.5447 5377TIP3 H172705 1.711 5.014 10.197 0.3693 0.6927 0.8647 5377TIP3 H272706 1.586 5.099 10.191 -0.5028 -0.6650 -1.4183 5378TIP3 OH272707 10.056 5.253 10.357 0.5691 0.3561 0.2509 5378TIP3 H172708 10.105 5.196 10.416 -0.1076 -1.9691 -1.3116 5378TIP3 H272709 10.122 5.287 10.296 0.5052 -1.8796 -1.1612 5379TIP3 OH272710 9.991 7.804 10.637 0.0312 -0.5185 0.0149 5379TIP3 H172711 9.901 7.830 10.622 0.2191 -0.2959 -0.7618 5379TIP3 H272712 9.985 7.722 10.686 -0.5748 -0.0513 0.7377 5380TIP3 OH272713 0.212 2.579 11.794 0.2504 -0.3212 -0.0457 5380TIP3 H172714 0.248 2.572 11.882 1.6049 1.8145 -0.3530 5380TIP3 H272715 0.171 2.666 11.792 -0.6127 -0.7293 -1.2290 5381TIP3 OH272716 2.664 7.687 8.769 -0.1071 0.3634 -0.1984 5381TIP3 H172717 2.694 7.716 8.683 -0.2846 0.8649 -0.0952 5381TIP3 H272718 2.582 7.640 8.751 -0.1653 0.5031 -0.2952 5382TIP3 OH272719 8.619 0.532 13.091 -0.0344 0.4487 -0.2713 5382TIP3 H172720 8.569 0.610 13.065 -1.4347 -0.3476 -0.0677 5382TIP3 H272721 8.676 0.563 13.162 -1.3588 1.0717 0.5597 5383TIP3 OH272722 10.692 6.380 11.661 0.6256 0.3057 -0.5291 5383TIP3 H172723 10.677 6.354 11.752 0.1544 -2.4731 -1.3364 5383TIP3 H272724 10.787 6.380 11.652 0.7668 2.2054 0.3177 5384TIP3 OH272725 6.166 2.081 10.156 -0.0309 0.1288 0.4829 5384TIP3 H172726 6.256 2.052 10.144 -0.1134 0.3955 -0.9032 5384TIP3 H272727 6.170 2.176 10.153 -0.4924 0.1211 -0.7081 5385TIP3 OH272728 8.301 9.232 9.349 -0.0368 0.8500 0.8244 5385TIP3 H172729 8.349 9.219 9.431 2.1653 0.2802 -0.4791 5385TIP3 H272730 8.241 9.157 9.345 -0.4079 1.0578 2.0409 5386TIP3 OH272731 7.656 9.058 10.904 0.2309 -0.6047 0.3461 5386TIP3 H172732 7.561 9.065 10.896 0.3533 0.5636 -0.3226 5386TIP3 H272733 7.690 9.092 10.822 1.2461 -0.0453 0.9750 5387TIP3 OH272734 8.116 6.024 9.650 -0.8614 0.4426 0.3932 5387TIP3 H172735 8.194 6.063 9.610 0.7362 -1.7920 1.1521 5387TIP3 H272736 8.058 6.007 9.576 1.5861 -2.6163 -1.0762 5388TIP3 OH272737 6.173 7.384 11.670 -0.2733 -0.3455 0.5678 5388TIP3 H172738 6.115 7.347 11.604 -0.6230 0.4210 0.4315 5388TIP3 H272739 6.262 7.366 11.638 -0.4354 -0.7826 0.3566 5389TIP3 OH272740 10.772 7.108 12.858 0.0885 0.0004 -1.0840 5389TIP3 H172741 10.701 7.173 12.857 0.6439 0.6345 -0.0215 5389TIP3 H272742 10.755 7.055 12.935 1.8393 1.4137 0.3803 5390TIP3 OH272743 1.687 9.795 12.043 -0.3198 -0.3998 0.5067 5390TIP3 H172744 1.717 9.877 12.080 0.4488 -0.6882 0.5276 5390TIP3 H272745 1.766 9.752 12.010 -0.8756 -0.4746 -0.8249 5391TIP3 OH272746 0.592 7.875 1.063 0.3515 0.3409 0.1161 5391TIP3 H172747 0.523 7.872 0.996 -0.6479 -2.7174 1.0752 5391TIP3 H272748 0.547 7.905 1.142 0.9447 1.5459 0.0143 5392TIP3 OH272749 1.724 6.096 9.938 0.0926 0.0529 0.1789 5392TIP3 H172750 1.713 6.077 9.845 -0.0851 1.9697 -0.2163 5392TIP3 H272751 1.691 6.017 9.982 -0.9062 -0.4223 -1.3399 5393TIP3 OH272752 3.619 7.972 9.405 -0.0279 -0.5052 -0.4095 5393TIP3 H172753 3.571 7.951 9.324 0.3364 -0.5967 -0.6028 5393TIP3 H272754 3.593 7.902 9.466 -1.4341 0.3603 0.0323 5394TIP3 OH272755 9.583 8.010 4.117 0.1054 -0.8054 0.4735 5394TIP3 H172756 9.674 8.032 4.136 0.1461 -1.2001 0.7330 5394TIP3 H272757 9.571 7.922 4.151 -0.0030 -1.2780 -0.7292 5395TIP3 OH272758 7.428 5.825 10.138 0.2355 -0.5308 0.0234 5395TIP3 H172759 7.358 5.804 10.077 -0.4131 1.1082 0.1526 5395TIP3 H272760 7.422 5.758 10.206 -1.0265 -0.5782 -0.1145 5396TIP3 OH272761 2.111 7.431 11.154 0.3728 0.0150 -0.0189 5396TIP3 H172762 2.122 7.484 11.233 0.4424 2.4585 -1.5427 5396TIP3 H272763 2.044 7.477 11.104 -0.3706 -2.0064 -0.9878 5397TIP3 OH272764 3.629 5.724 11.042 -0.1704 -0.1830 0.3649 5397TIP3 H172765 3.664 5.809 11.069 0.3466 -0.2316 -0.1370 5397TIP3 H272766 3.659 5.663 11.110 -0.2328 -0.0360 0.5274 5398TIP3 OH272767 2.874 6.446 9.962 0.7094 0.1116 -0.3378 5398TIP3 H172768 2.876 6.524 9.906 -0.8383 0.3007 -0.1685 5398TIP3 H272769 2.829 6.380 9.909 -0.3754 0.1588 0.4764 5399TIP3 OH272770 9.897 9.274 12.918 0.2934 -0.2715 0.2495 5399TIP3 H172771 9.943 9.337 12.973 -0.5226 -0.0792 0.7366 5399TIP3 H272772 9.918 9.301 12.828 1.7809 -0.7007 0.4480 5400TIP3 OH272773 8.580 3.465 9.638 -0.0438 -0.1247 0.2799 5400TIP3 H172774 8.547 3.472 9.549 -1.7644 -1.4119 0.7358 5400TIP3 H272775 8.555 3.377 9.666 2.0960 -0.4388 1.4273 5401TIP3 OH272776 6.987 9.496 1.468 -0.1669 -0.1454 -0.1887 5401TIP3 H172777 6.892 9.480 1.468 -0.1832 -0.1143 -1.4219 5401TIP3 H272778 6.998 9.576 1.417 0.5011 0.0575 0.2611 5402TIP3 OH272779 9.968 4.451 11.927 -0.1538 -0.0976 0.2710 5402TIP3 H172780 10.008 4.537 11.924 -0.2187 0.0049 1.7555 5402TIP3 H272781 9.978 4.422 12.017 0.6214 -2.0246 -0.3759 5403TIP3 OH272782 7.327 3.673 13.416 -0.4138 0.2464 -0.2388 5403TIP3 H172783 7.300 3.705 13.330 -0.3588 -1.4516 -0.9432 5403TIP3 H272784 7.287 3.586 13.422 1.8591 -0.8434 0.2255 5404TIP3 OH272785 10.264 5.764 9.607 0.0210 -0.2728 0.2039 5404TIP3 H172786 10.257 5.681 9.654 0.6542 -2.2934 -2.9274 5404TIP3 H272787 10.179 5.775 9.565 0.5526 -0.4426 -0.9698 5405TIP3 OH272788 11.372 3.231 4.235 -0.2975 0.1835 -0.0408 5405TIP3 H172789 11.460 3.264 4.218 0.1454 -1.1295 -0.4631 5405TIP3 H272790 11.334 3.294 4.297 1.5661 -0.1180 1.5091 5406TIP3 OH272791 4.270 2.792 10.726 -0.0366 0.7006 -0.1725 5406TIP3 H172792 4.208 2.865 10.715 0.4134 0.8560 -1.9478 5406TIP3 H272793 4.308 2.780 10.639 2.4623 0.6300 0.8552 5407TIP3 OH272794 2.646 8.195 10.619 -0.2278 0.1875 0.0669 5407TIP3 H172795 2.700 8.172 10.695 1.5924 0.8905 -0.9675 5407TIP3 H272796 2.707 8.197 10.545 -1.7761 0.5009 -1.2609 5408TIP3 OH272797 6.867 2.847 9.439 0.4182 0.1910 0.4459 5408TIP3 H172798 6.882 2.940 9.418 -2.2805 0.1427 -2.6362 5408TIP3 H272799 6.878 2.802 9.355 1.4310 -2.3060 1.8330 5409TIP3 OH272800 8.014 7.316 10.861 0.3719 0.5454 0.5048 5409TIP3 H172801 8.089 7.298 10.918 -0.8294 1.3763 2.4428 5409TIP3 H272802 8.029 7.406 10.831 1.7320 -0.3510 -1.7767 5410TIP3 OH272803 3.631 5.513 1.224 -0.6905 0.2956 0.6696 5410TIP3 H172804 3.597 5.480 1.308 -1.6922 -1.3840 -0.3468 5410TIP3 H272805 3.649 5.434 1.173 2.2934 1.1985 0.1616 5411TIP3 OH272806 8.890 8.330 10.496 0.6442 -0.6953 0.6352 5411TIP3 H172807 8.890 8.264 10.565 1.0809 -1.0212 0.3302 5411TIP3 H272808 8.899 8.280 10.415 1.2139 -0.2537 0.4175 5412TIP3 OH272809 11.453 6.090 8.532 -0.4778 0.1168 0.0256 5412TIP3 H172810 11.486 6.027 8.596 -1.8411 -0.4313 0.2096 5412TIP3 H272811 11.406 6.037 8.468 -0.7538 0.8494 -0.3901 5413TIP3 OH272812 0.699 7.128 10.246 0.1093 -0.3483 -0.6757 5413TIP3 H172813 0.779 7.090 10.210 0.4541 0.3284 -0.6322 5413TIP3 H272814 0.716 7.222 10.249 -0.4456 -0.2626 -0.0641 5414TIP3 OH272815 7.128 3.310 10.729 0.3359 -0.9743 0.5746 5414TIP3 H172816 7.154 3.391 10.774 -0.1110 -1.6015 2.0104 5414TIP3 H272817 7.033 3.314 10.725 0.3839 0.0900 -2.3566 5415TIP3 OH272818 0.679 5.966 8.449 -0.2520 0.0934 -0.3857 5415TIP3 H172819 0.641 5.938 8.532 0.2524 2.0977 0.5786 5415TIP3 H272820 0.772 5.976 8.467 -0.3591 2.1001 -0.6741 5416TIP3 OH272821 1.347 10.942 11.667 0.2194 -0.3880 -0.4228 5416TIP3 H172822 1.277 10.977 11.723 2.1298 0.0966 1.8365 5416TIP3 H272823 1.353 11.004 11.594 -3.1957 -1.7146 -2.0495 5417TIP3 OH272824 4.980 0.286 10.989 -0.0747 -0.5540 0.3194 5417TIP3 H172825 4.992 0.250 10.902 -0.3312 0.0073 0.0489 5417TIP3 H272826 4.887 0.308 10.995 0.1982 0.7771 0.1799 5418TIP3 OH272827 8.957 6.460 0.537 -0.1217 -0.1236 0.1100 5418TIP3 H172828 8.932 6.549 0.513 -0.3880 -0.1595 0.2405 5418TIP3 H272829 8.981 6.418 0.455 -0.2171 0.0021 0.0177 5419TIP3 OH272830 7.189 9.016 2.052 0.3982 -0.1105 0.2347 5419TIP3 H172831 7.161 8.934 2.093 0.5451 -0.8873 -1.1500 5419TIP3 H272832 7.131 9.026 1.976 0.6712 0.8376 0.1365 5420TIP3 OH272833 10.253 5.911 8.499 -0.1205 0.9558 0.6171 5420TIP3 H172834 10.291 5.832 8.537 1.2906 0.9846 -0.6303 5420TIP3 H272835 10.158 5.895 8.501 0.1471 -1.0185 -0.0886 5421TIP3 OH272836 9.865 6.202 8.023 0.3613 -0.4068 -0.3164 5421TIP3 H172837 9.941 6.250 8.057 0.9742 -1.2185 -0.5135 5421TIP3 H272838 9.791 6.259 8.042 1.2030 1.2780 -1.8154 5422TIP3 OH272839 10.634 4.759 11.112 0.1893 -0.5559 0.3547 5422TIP3 H172840 10.693 4.803 11.050 -0.2480 -0.3226 0.0928 5422TIP3 H272841 10.686 4.689 11.150 0.9048 0.1953 0.7815 5423TIP3 OH272842 11.054 10.957 10.444 -0.0110 0.0015 0.5780 5423TIP3 H172843 11.048 10.924 10.533 -2.9093 -1.2922 0.0138 5423TIP3 H272844 10.994 11.031 10.441 -0.0287 -0.0359 -0.3333 5424TIP3 OH272845 4.428 1.220 10.751 0.0488 -0.0803 -0.0513 5424TIP3 H172846 4.479 1.260 10.821 0.3562 2.9541 -1.8438 5424TIP3 H272847 4.369 1.289 10.721 -1.6920 -1.9745 -1.2984 5425TIP3 OH272848 10.124 5.802 11.050 -0.1758 -0.0896 -0.6320 5425TIP3 H172849 10.108 5.897 11.047 0.2643 0.0404 0.5473 5425TIP3 H272850 10.043 5.765 11.086 0.2882 0.0448 0.6015 5426TIP3 OH272851 3.428 11.098 10.889 0.3114 -0.3224 0.5103 5426TIP3 H172852 3.463 11.183 10.917 -0.5623 -0.1545 1.1229 5426TIP3 H272853 3.480 11.034 10.937 1.8410 -0.2176 -0.9010 5427TIP3 OH272854 6.201 5.456 5.198 0.3265 0.2215 -0.6617 5427TIP3 H172855 6.152 5.515 5.141 1.5385 0.1385 -1.8410 5427TIP3 H272856 6.287 5.449 5.157 1.4277 0.5428 1.4331 5428TIP3 OH272857 1.329 7.748 10.702 -0.1981 -0.6585 -0.1519 5428TIP3 H172858 1.299 7.697 10.777 1.2637 0.3144 1.1699 5428TIP3 H272859 1.362 7.830 10.740 -2.8025 1.5508 -2.1848 5429TIP3 OH272860 7.814 8.061 10.321 -0.1777 -0.0875 0.4107 5429TIP3 H172861 7.820 7.987 10.261 0.1633 0.8176 -0.7021 5429TIP3 H272862 7.812 8.138 10.265 -2.5893 0.7025 1.4421 5430TIP3 OH272863 3.230 0.335 2.708 0.0394 0.2957 0.0158 5430TIP3 H172864 3.166 0.332 2.780 0.9697 -0.8568 0.8266 5430TIP3 H272865 3.183 0.300 2.633 -0.4859 0.1018 0.4293 5431TIP3 OH272866 6.962 7.562 9.830 -0.1631 0.1173 0.0502 5431TIP3 H172867 6.951 7.493 9.765 1.7497 -0.2652 0.0605 5431TIP3 H272868 7.038 7.533 9.882 -0.7060 1.1540 1.4773 5432TIP3 OH272869 6.327 11.114 11.790 0.0798 -0.4665 -0.0458 5432TIP3 H172870 6.381 11.098 11.867 0.6855 0.8802 -0.1719 5432TIP3 H272871 6.246 11.067 11.808 0.2523 -0.2709 1.3605 5433TIP3 OH272872 0.235 9.354 3.648 -0.4027 0.1167 -0.1481 5433TIP3 H172873 0.260 9.374 3.557 -0.8150 0.4278 -0.1990 5433TIP3 H272874 0.205 9.438 3.683 -0.7533 -0.1143 0.1093 5434TIP3 OH272875 10.156 10.163 9.781 -0.2133 0.2292 0.0802 5434TIP3 H172876 10.176 10.256 9.764 -0.2736 0.3456 0.6357 5434TIP3 H272877 10.219 10.115 9.728 -1.7601 0.5500 -2.1920 5435TIP3 OH272878 10.637 6.723 10.226 -0.1463 -0.2800 0.1918 5435TIP3 H172879 10.612 6.814 10.242 2.9554 0.4771 1.4740 5435TIP3 H272880 10.684 6.697 10.305 0.5078 -2.4355 -0.8380 5436TIP3 OH272881 2.118 1.011 13.536 -0.2447 -0.6658 0.6410 5436TIP3 H172882 2.128 1.106 13.537 0.2417 -0.7085 0.1721 5436TIP3 H272883 2.092 0.988 13.625 -1.9516 0.0726 0.3605 5437TIP3 OH272884 6.949 7.016 2.021 0.5333 -0.0185 -0.2214 5437TIP3 H172885 6.921 7.028 2.112 1.8555 -1.1576 0.3949 5437TIP3 H272886 6.869 7.018 1.970 -0.1533 1.6492 0.8425 5438TIP3 OH272887 6.787 8.465 9.810 -1.2149 0.2687 -0.9995 5438TIP3 H172888 6.807 8.539 9.752 -0.7490 2.6762 1.9860 5438TIP3 H272889 6.857 8.467 9.875 -0.5637 -3.5876 -1.3590 5439TIP3 OH272890 1.233 6.304 3.603 -0.1065 -0.5637 0.1284 5439TIP3 H172891 1.319 6.320 3.564 -1.5187 2.4795 -2.1948 5439TIP3 H272892 1.193 6.238 3.547 0.1250 -0.7615 0.1973 5440TIP3 OH272893 4.969 1.025 8.916 -0.3894 0.2632 0.0691 5440TIP3 H172894 5.000 1.099 8.864 -1.1571 1.3619 1.0975 5440TIP3 H272895 4.991 0.948 8.864 1.4884 1.1234 -0.5172 5441TIP3 OH272896 7.076 4.438 12.078 0.2687 -0.0878 0.5604 5441TIP3 H172897 7.112 4.515 12.035 -0.1705 -0.1076 0.1527 5441TIP3 H272898 7.048 4.381 12.006 1.4170 -1.0354 0.8246 5442TIP3 OH272899 5.062 7.966 11.342 0.2669 0.1089 -0.2312 5442TIP3 H172900 5.076 7.876 11.373 -1.5660 0.0056 0.3639 5442TIP3 H272901 5.036 7.955 11.251 -0.0880 0.0253 -0.1204 5443TIP3 OH272902 3.318 6.514 10.620 -0.1486 0.1445 0.0441 5443TIP3 H172903 3.365 6.564 10.554 0.4839 1.3231 1.3356 5443TIP3 H272904 3.310 6.574 10.694 2.7955 -2.2804 2.6315 5444TIP3 OH272905 11.468 11.314 9.483 -0.2398 -0.4066 1.0425 5444TIP3 H172906 11.540 11.289 9.426 0.7833 0.3710 1.9549 5444TIP3 H272907 11.418 11.233 9.495 -0.1869 -0.6963 -0.5069 5445TIP3 OH272908 9.338 8.840 9.356 0.3972 0.1112 -0.7898 5445TIP3 H172909 9.398 8.786 9.408 0.8237 -0.4588 -1.8497 5445TIP3 H272910 9.382 8.924 9.348 0.5928 0.0189 -0.7008 5446TIP3 OH272911 6.405 2.123 10.847 0.1935 -0.0574 0.3015 5446TIP3 H172912 6.355 2.204 10.858 0.8595 0.2172 1.4449 5446TIP3 H272913 6.455 2.137 10.766 -0.5512 0.1987 -0.1280 5447TIP3 OH272914 8.701 6.439 11.674 -0.4505 -0.1757 0.2871 5447TIP3 H172915 8.734 6.368 11.729 -1.5321 -0.0496 1.1222 5447TIP3 H272916 8.607 6.423 11.667 -0.2156 -0.8185 -2.4882 5448TIP3 OH272917 0.159 10.153 9.806 -0.3105 -0.2128 0.5820 5448TIP3 H172918 0.181 10.246 9.810 2.3035 -0.7608 0.3364 5448TIP3 H272919 0.226 10.110 9.858 0.3438 -2.2172 -1.7318 5449TIP3 OH272920 2.889 4.331 11.650 -0.1401 -0.0555 0.3634 5449TIP3 H172921 2.908 4.316 11.558 -0.8774 -0.8896 0.3349 5449TIP3 H272922 2.848 4.417 11.653 1.2361 0.6253 0.1096 5450TIP3 OH272923 4.709 2.698 1.997 -0.1530 -0.5532 0.1965 5450TIP3 H172924 4.660 2.634 1.945 2.3996 -0.5355 -2.5331 5450TIP3 H272925 4.794 2.657 2.011 1.0228 1.6076 -0.2968 5451TIP3 OH272926 9.615 6.970 11.278 0.7817 0.3952 -0.2644 5451TIP3 H172927 9.650 7.046 11.232 -0.8514 1.0755 -0.4378 5451TIP3 H272928 9.520 6.981 11.275 0.4613 -1.9264 -0.7719 5452TIP3 OH272929 8.246 2.325 10.769 -0.4433 0.3463 -0.0899 5452TIP3 H172930 8.295 2.298 10.847 1.1177 1.2990 -0.7105 5452TIP3 H272931 8.163 2.358 10.804 0.5879 1.6369 1.2910 5453TIP3 OH272932 9.238 7.590 13.013 0.1030 -0.1167 0.2112 5453TIP3 H172933 9.229 7.497 12.994 -1.6976 -0.2736 1.5365 5453TIP3 H272934 9.149 7.619 13.033 0.5793 1.9666 -0.4226 5454TIP3 OH272935 5.920 3.054 11.096 -0.5885 -0.3264 -0.6943 5454TIP3 H172936 5.880 3.104 11.024 -1.8008 1.1244 0.9150 5454TIP3 H272937 5.920 3.113 11.170 1.0171 -1.6488 0.4526 5455TIP3 OH272938 9.906 3.344 9.924 -0.4430 -0.0393 -0.8127 5455TIP3 H172939 9.816 3.344 9.958 -0.8478 2.2572 -1.6836 5455TIP3 H272940 9.961 3.352 10.001 -1.0206 -0.5265 -0.3359 5456TIP3 OH272941 9.886 8.732 11.153 -0.5325 -0.1567 0.7624 5456TIP3 H172942 9.923 8.674 11.086 -1.4103 -1.7593 1.5918 5456TIP3 H272943 9.960 8.786 11.182 0.0163 0.0683 -0.9637 5457TIP3 OH272944 7.654 1.933 8.991 -0.0946 0.6500 -0.4358 5457TIP3 H172945 7.652 2.029 8.997 0.4444 0.5995 0.6867 5457TIP3 H272946 7.712 1.905 9.062 -0.4691 -0.5294 -0.5679 5458TIP3 OH272947 0.692 6.376 11.820 0.0493 0.2373 0.2623 5458TIP3 H172948 0.718 6.325 11.743 -0.5025 -0.1181 0.3037 5458TIP3 H272949 0.748 6.344 11.890 1.5853 1.5754 -0.2798 5459TIP3 OH272950 1.889 1.433 12.834 -0.1469 0.3887 0.0130 5459TIP3 H172951 1.983 1.419 12.834 -0.2651 -0.6000 1.2541 5459TIP3 H272952 1.874 1.500 12.767 1.1135 -1.5028 -2.3300 5460TIP3 OH272953 6.450 10.728 13.031 0.5544 -0.2712 -0.3159 5460TIP3 H172954 6.519 10.691 12.976 0.6249 -0.1702 -0.2955 5460TIP3 H272955 6.422 10.655 13.087 -1.6438 -1.2678 -2.5345 5461TIP3 OH272956 10.520 7.727 2.269 0.7883 0.5604 -0.3322 5461TIP3 H172957 10.519 7.638 2.304 -1.3965 0.8666 0.5529 5461TIP3 H272958 10.550 7.781 2.342 0.5346 0.7225 -0.3471 5462TIP3 OH272959 11.185 0.427 11.992 0.2410 0.4701 0.0427 5462TIP3 H172960 11.259 0.475 12.030 -0.6624 0.9856 1.1844 5462TIP3 H272961 11.217 0.337 11.985 1.7523 1.0603 -1.5907 5463TIP3 OH272962 8.397 1.197 9.940 0.0899 -0.5658 0.3463 5463TIP3 H172963 8.313 1.230 9.908 1.5721 0.1249 -3.3500 5463TIP3 H272964 8.375 1.148 10.019 -3.6706 0.1618 -0.0691 5464TIP3 OH272965 9.779 3.588 9.976 -0.2217 0.6754 0.2252 5464TIP3 H172966 9.692 3.604 9.941 0.0025 0.6183 -0.3609 5464TIP3 H272967 9.829 3.552 9.903 0.7580 2.2294 0.0778 5465TIP3 OH272968 0.571 4.681 11.239 0.4803 0.4015 0.2515 5465TIP3 H172969 0.571 4.746 11.310 -0.6484 0.2201 0.4344 5465TIP3 H272970 0.603 4.729 11.163 2.6928 0.3503 1.0707 5466TIP3 OH272971 9.206 8.925 9.875 -0.0434 -0.4161 -0.3788 5466TIP3 H172972 9.213 9.003 9.820 -0.0701 1.1976 1.7574 5466TIP3 H272973 9.243 8.854 9.822 0.1699 1.0578 -2.3198 5467TIP3 OH272974 9.468 4.077 11.353 -0.2264 0.2159 -0.2040 5467TIP3 H172975 9.461 3.997 11.404 1.0765 0.4716 0.4215 5467TIP3 H272976 9.377 4.107 11.343 -0.5886 -0.3186 1.2024 5468TIP3 OH272977 0.522 3.427 8.992 0.3932 -0.7486 -0.1868 5468TIP3 H172978 0.468 3.495 8.952 -0.1033 -0.2467 1.2774 5468TIP3 H272979 0.598 3.420 8.935 -0.6058 -0.5643 -1.5855 5469TIP3 OH272980 8.810 10.496 0.122 0.5348 -0.4246 -0.4173 5469TIP3 H172981 8.722 10.459 0.129 -0.4635 2.0225 1.4778 5469TIP3 H272982 8.856 10.437 0.063 -2.3987 -1.7486 -1.5952 5470TIP3 OH272983 1.137 7.116 12.355 -0.2888 -0.7972 0.0740 5470TIP3 H172984 1.154 7.207 12.378 -1.2927 -0.8371 1.0901 5470TIP3 H272985 1.152 7.068 12.437 -0.1272 -1.4951 -0.3575 5471TIP3 OH272986 8.265 9.913 0.108 -0.1270 0.3487 0.0656 5471TIP3 H172987 8.210 9.873 0.041 -0.2038 -0.1255 0.4016 5471TIP3 H272988 8.244 9.865 0.188 1.4290 -0.4687 0.0290 5472TIP3 OH272989 11.456 9.188 9.228 -0.1177 -0.3226 0.3879 5472TIP3 H172990 11.539 9.195 9.276 -0.5530 -1.0799 1.2754 5472TIP3 H272991 11.483 9.167 9.139 0.6633 -0.0653 0.5497 5473TIP3 OH272992 1.498 6.912 11.923 -0.4613 0.6149 0.2972 5473TIP3 H172993 1.456 6.947 11.844 2.9893 1.7561 -1.2392 5473TIP3 H272994 1.527 6.990 11.970 1.3048 -0.0927 0.4288 5474TIP3 OH272995 7.730 4.264 10.503 0.0985 0.0887 0.1117 5474TIP3 H172996 7.794 4.286 10.435 -0.7442 1.3306 -0.3125 5474TIP3 H272997 7.783 4.247 10.581 1.0960 -1.6017 -0.8799 5475TIP3 OH272998 3.274 9.091 9.097 -0.1610 -0.3653 -0.9293 5475TIP3 H172999 3.264 9.085 9.002 0.3101 1.5593 -1.1487 5475TIP3 H273000 3.206 9.152 9.125 0.7433 0.3898 -0.2886 5476TIP3 OH273001 2.599 8.574 2.015 -0.1999 -0.3194 0.3880 5476TIP3 H173002 2.627 8.613 2.098 0.8204 1.8380 -0.9171 5476TIP3 H273003 2.517 8.618 1.994 1.0162 1.3594 -1.1491 5477TIP3 OH273004 10.564 10.401 11.719 0.0305 -0.1956 0.3950 5477TIP3 H173005 10.578 10.488 11.681 0.6789 0.2831 1.6940 5477TIP3 H273006 10.601 10.341 11.654 0.2662 0.5370 -0.1607 5478TIP3 OH273007 11.449 5.718 10.855 0.3394 0.0718 0.1409 5478TIP3 H173008 11.537 5.730 10.818 0.5321 0.9892 0.8312 5478TIP3 H273009 11.391 5.711 10.779 0.9619 -0.1185 -0.3208 5479TIP3 OH273010 4.692 3.864 11.397 0.6174 0.3196 0.3616 5479TIP3 H173011 4.713 3.886 11.306 -0.7105 0.6341 0.1041 5479TIP3 H273012 4.774 3.832 11.434 1.0238 -0.4524 -1.1372 5480TIP3 OH273013 11.443 7.525 8.201 -0.2640 0.6816 -0.3582 5480TIP3 H173014 11.477 7.448 8.153 -1.4934 -0.5487 0.6652 5480TIP3 H273015 11.478 7.515 8.289 -1.3833 0.6266 0.0979 5481TIP3 OH273016 9.339 6.484 10.120 0.5371 0.4840 0.1678 5481TIP3 H173017 9.379 6.527 10.045 2.7202 -0.6640 0.5894 5481TIP3 H273018 9.272 6.426 10.083 2.2977 -0.8614 -1.0413 5482TIP3 OH273019 6.591 6.599 11.312 -0.3590 -0.6253 -0.1044 5482TIP3 H173020 6.633 6.556 11.237 -0.8213 0.6990 -1.1823 5482TIP3 H273021 6.508 6.552 11.324 -0.0510 -1.1665 -0.1052 5483TIP3 OH273022 9.473 2.694 11.470 0.4921 0.2453 -0.7277 5483TIP3 H173023 9.397 2.676 11.525 1.5146 -0.8886 0.3607 5483TIP3 H273024 9.499 2.783 11.494 0.5726 -0.0195 0.1871 5484TIP3 OH273025 10.416 5.871 12.141 0.0615 0.7739 -0.2683 5484TIP3 H173026 10.424 5.782 12.106 -2.2271 0.5075 -0.2807 5484TIP3 H273027 10.504 5.908 12.133 1.8509 -2.3699 2.2859 5485TIP3 OH273028 0.283 6.896 10.996 -0.1472 0.2317 0.1231 5485TIP3 H173029 0.251 6.805 11.001 -2.7197 1.1033 0.9116 5485TIP3 H273030 0.305 6.907 10.903 1.2734 -1.4803 0.1925 5486TIP3 OH273031 3.846 1.643 3.117 -0.2509 -0.3245 -0.3055 5486TIP3 H173032 3.878 1.571 3.172 -0.1222 0.5640 0.8399 5486TIP3 H273033 3.865 1.616 3.028 1.6675 -0.8280 0.2014 5487TIP3 OH273034 4.322 2.912 13.364 -0.2122 0.2570 0.2828 5487TIP3 H173035 4.322 2.847 13.434 -0.2918 -1.7640 -1.5040 5487TIP3 H273036 4.229 2.925 13.343 -0.1460 -2.1622 -1.9983 5488TIP3 OH273037 7.680 3.995 0.102 -0.5514 0.0084 0.4125 5488TIP3 H173038 7.639 4.047 0.033 1.0887 0.4217 -0.3214 5488TIP3 H273039 7.638 3.910 0.096 -1.4292 0.4708 -0.1544 5489TIP3 OH273040 10.175 0.996 1.095 -0.2445 -0.0795 0.1383 5489TIP3 H173041 10.231 0.996 1.017 0.0416 0.2820 0.3412 5489TIP3 H273042 10.226 1.043 1.161 -1.1066 0.9307 0.1049 5490TIP3 OH273043 9.976 1.801 0.224 0.4724 -0.1008 -0.4240 5490TIP3 H173044 10.013 1.719 0.192 -1.0739 -0.5692 -1.0841 5490TIP3 H273045 9.921 1.775 0.298 1.2582 0.5601 0.4174 5491TIP3 OH273046 9.849 2.916 10.561 -0.1833 -0.3910 -0.3669 5491TIP3 H173047 9.799 2.863 10.624 -0.7473 -0.8189 -1.1577 5491TIP3 H273048 9.939 2.911 10.591 -0.2330 -1.7848 -0.4086 5492TIP3 OH273049 0.328 6.766 11.769 -0.2468 0.6131 0.2273 5492TIP3 H173050 0.383 6.822 11.714 -0.5691 2.0167 1.2833 5492TIP3 H273051 0.376 6.758 11.851 -1.0202 0.7767 0.7032 5493TIP3 OH273052 4.099 7.105 0.426 -0.0724 -0.0032 0.2878 5493TIP3 H173053 4.166 7.037 0.436 -1.0879 -1.0366 0.2756 5493TIP3 H273054 4.016 7.059 0.440 -0.7713 1.3204 0.6428 5494TIP3 OH273055 0.586 8.246 12.413 -0.0020 0.2410 0.7830 5494TIP3 H173056 0.604 8.276 12.324 -0.0246 -0.4132 0.5510 5494TIP3 H273057 0.548 8.322 12.457 -1.1093 0.2244 -0.1096 5495TIP3 OH273058 5.731 2.480 10.957 -0.5453 0.1537 0.4833 5495TIP3 H173059 5.785 2.403 10.974 -1.5260 -0.9447 -1.0684 5495TIP3 H273060 5.761 2.545 11.021 1.0329 -1.1469 1.1509 5496TIP3 OH273061 8.243 5.815 9.126 0.4655 -0.0405 -0.0243 5496TIP3 H173062 8.248 5.909 9.145 -0.8282 0.0629 -0.1145 5496TIP3 H273063 8.216 5.811 9.034 -0.7834 -0.4735 0.3461 5497TIP3 OH273064 0.086 10.359 9.439 -0.0755 0.1122 -0.2636 5497TIP3 H173065 0.080 10.345 9.344 -0.4851 2.8556 -0.7222 5497TIP3 H273066 0.006 10.406 9.462 0.9149 1.2494 1.0599 5498TIP3 OH273067 6.593 3.498 9.478 0.2523 -0.3948 -0.0926 5498TIP3 H173068 6.540 3.492 9.557 0.4388 -0.0812 0.0600 5498TIP3 H273069 6.534 3.534 9.412 0.3193 0.1077 0.1191 5499TIP3 OH273070 7.505 0.338 2.422 -0.2619 0.4434 0.1895 5499TIP3 H173071 7.467 0.425 2.418 1.3957 1.2125 0.1677 5499TIP3 H273072 7.571 0.337 2.353 -1.2448 -1.3667 -0.7892 5500TIP3 OH273073 10.500 4.469 10.578 -0.1752 -0.0968 -0.3807 5500TIP3 H173074 10.588 4.507 10.577 -0.8494 1.5274 -0.3347 5500TIP3 H273075 10.462 4.495 10.494 -0.7796 -0.3701 -0.1937 5501TIP3 OH273076 10.791 8.165 11.470 -0.1115 -0.0485 0.0199 5501TIP3 H173077 10.862 8.223 11.497 -0.0135 -0.8441 1.6059 5501TIP3 H273078 10.716 8.223 11.456 0.4829 0.6465 -0.3329 5502TIP3 OH273079 3.490 1.695 12.112 0.8155 0.2882 -0.1400 5502TIP3 H173080 3.527 1.640 12.042 -1.4094 -0.1238 -1.1099 5502TIP3 H273081 3.507 1.785 12.084 1.8561 0.1229 -0.0740 5503TIP3 OH273082 10.649 5.283 9.748 0.2124 -0.1963 -0.1924 5503TIP3 H173083 10.720 5.341 9.722 -0.4189 1.3214 1.2573 5503TIP3 H273084 10.642 5.220 9.677 2.7922 -0.2197 -0.5194 5504TIP3 OH273085 8.307 4.990 10.275 -0.0107 0.0696 -0.2897 5504TIP3 H173086 8.261 4.908 10.253 1.7401 -1.3825 1.1317 5504TIP3 H273087 8.278 5.009 10.364 1.6566 -0.5795 0.4261 5505TIP3 OH273088 11.461 3.871 10.929 -0.0137 -0.9187 -0.4906 5505TIP3 H173089 11.374 3.848 10.964 -0.7737 0.9655 -0.9749 5505TIP3 H273090 11.518 3.869 11.006 -1.3178 1.5114 0.6686 5506TIP3 OH273091 10.613 5.738 3.021 0.6047 0.4187 -0.3141 5506TIP3 H173092 10.562 5.813 2.992 1.2142 0.4719 -1.2994 5506TIP3 H273093 10.589 5.726 3.113 0.0077 1.4065 -0.3328 5507TIP3 OH273094 3.470 2.776 10.391 0.0222 -0.1479 -0.7643 5507TIP3 H173095 3.433 2.742 10.472 -0.7988 2.1339 -0.0818 5507TIP3 H273096 3.485 2.869 10.409 4.3156 -0.4754 -1.7027 5508TIP3 OH273097 3.131 1.087 10.577 0.0991 -0.2045 -0.6677 5508TIP3 H173098 3.048 1.077 10.530 -0.8713 -1.7445 1.2350 5508TIP3 H273099 3.175 1.002 10.564 -0.4331 -0.8817 1.5285 5509TIP3 OH273100 2.454 1.491 13.336 0.3923 0.1086 0.2486 5509TIP3 H173101 2.377 1.469 13.388 -0.3408 -0.4332 -1.0164 5509TIP3 H273102 2.513 1.534 13.398 -0.2625 -0.8682 1.6098 5510TIP3 OH273103 8.461 8.813 9.658 -0.3982 0.3121 0.0897 5510TIP3 H173104 8.382 8.855 9.624 0.3657 1.5571 -0.2408 5510TIP3 H273105 8.461 8.835 9.751 -0.7050 -0.1272 0.1929 5511TIP3 OH273106 4.105 4.337 9.523 0.4273 0.4993 0.4016 5511TIP3 H173107 4.141 4.417 9.562 1.1492 0.8724 -0.9442 5511TIP3 H273108 4.103 4.356 9.429 -2.9367 0.3266 0.3273 5512TIP3 OH273109 9.008 9.125 13.583 0.3544 0.6225 -0.4296 5512TIP3 H173110 8.971 9.135 13.671 0.6930 -1.8066 0.0675 5512TIP3 H273111 8.978 9.202 13.535 -1.5640 0.9936 1.2352 5513TIP3 OH273112 11.520 1.260 10.169 0.1934 -0.2812 0.2450 5513TIP3 H173113 11.575 1.333 10.198 -0.6423 0.5052 -0.1169 5513TIP3 H273114 11.435 1.277 10.209 0.2113 -1.5567 0.8984 5514TIP3 OH273115 9.420 9.035 9.689 0.3176 0.1218 0.0594 5514TIP3 H173116 9.471 9.093 9.746 2.9298 -1.1406 -0.8708 5514TIP3 H273117 9.456 8.948 9.704 -0.0805 -0.5036 -2.2448 5515TIP3 OH273118 7.010 2.070 1.370 -0.3288 -0.2219 -0.1629 5515TIP3 H173119 7.047 2.140 1.422 1.0741 -0.5698 -0.6451 5515TIP3 H273120 6.917 2.091 1.363 0.0776 1.6266 -0.3736 5516TIP3 OH273121 6.199 3.069 8.424 -0.3258 0.0946 -0.2697 5516TIP3 H173122 6.124 3.128 8.430 0.0219 0.5215 -0.0546 5516TIP3 H273123 6.270 3.115 8.470 0.1327 -0.2008 -0.6670 5517TIP3 OH273124 2.585 3.480 10.174 -0.6377 0.8769 -0.0043 5517TIP3 H173125 2.645 3.525 10.115 -2.3109 2.5228 -0.5568 5517TIP3 H273126 2.641 3.445 10.243 1.5836 -2.1380 -3.0299 5518TIP3 OH273127 4.816 6.322 9.767 0.4512 -0.7728 0.0066 5518TIP3 H173128 4.901 6.305 9.806 0.0918 0.6795 1.5420 5518TIP3 H273129 4.803 6.251 9.705 3.4892 -0.1299 -1.5058 5519TIP3 OH273130 9.056 7.348 10.506 0.5207 -0.1623 -0.2973 5519TIP3 H173131 9.096 7.341 10.420 -1.0930 2.1574 -1.3487 5519TIP3 H273132 8.975 7.297 10.499 0.6131 -0.3507 0.0020 5520TIP3 OH273133 2.843 9.031 11.048 0.5969 0.2596 0.3500 5520TIP3 H173134 2.862 9.123 11.026 1.2308 -0.0926 -0.6431 5520TIP3 H273135 2.878 9.020 11.136 1.8750 0.5881 -0.0923 5521TIP3 OH273136 0.077 6.784 11.634 -0.7110 0.4402 0.2751 5521TIP3 H173137 0.088 6.698 11.592 -0.8711 0.4025 0.3101 5521TIP3 H273138 0.158 6.796 11.684 -0.3730 0.6396 -0.3161 5522TIP3 OH273139 4.181 3.611 0.069 -1.0035 0.3058 -0.0942 5522TIP3 H173140 4.231 3.657 0.001 0.2497 -0.5761 0.2046 5522TIP3 H273141 4.118 3.558 0.020 -0.9234 0.5956 -0.5206 5523TIP3 OH273142 3.448 10.024 9.749 -0.0891 -0.0984 -0.1643 5523TIP3 H173143 3.533 10.025 9.705 0.1609 0.6278 0.3159 5523TIP3 H273144 3.469 10.026 9.843 -0.6266 -0.4869 -0.0275 5524TIP3 OH273145 1.484 8.790 9.978 -0.8136 0.1883 0.2341 5524TIP3 H173146 1.434 8.736 9.917 -1.2696 0.5796 0.2517 5524TIP3 H273147 1.424 8.806 10.051 -0.9762 1.3593 -0.1287 5525TIP3 OH273148 1.228 1.782 12.528 0.1865 0.4827 -0.1412 5525TIP3 H173149 1.324 1.785 12.533 0.3136 -0.7073 -1.1708 5525TIP3 H273150 1.201 1.872 12.540 1.5665 1.1450 -1.5384 5526TIP3 OH273151 4.387 6.205 2.440 -0.3317 -0.0413 0.2641 5526TIP3 H173152 4.340 6.217 2.523 -1.4331 0.7908 -0.4433 5526TIP3 H273153 4.329 6.245 2.375 1.0049 0.2729 -0.7602 5527TIP3 OH273154 5.879 8.632 11.536 -0.3025 0.0661 0.2343 5527TIP3 H173155 5.948 8.657 11.473 -0.5845 -0.1060 -0.1501 5527TIP3 H273156 5.867 8.710 11.590 -0.4576 0.4157 -0.2954 5528TIP3 OH273157 8.024 8.365 3.000 0.3669 0.5277 -0.3795 5528TIP3 H173158 7.997 8.289 2.949 -1.5290 1.5081 -0.9099 5528TIP3 H273159 8.037 8.435 2.935 1.3659 0.8725 0.1639 5529TIP3 OH273160 1.302 8.028 2.621 0.1100 0.1508 -0.1472 5529TIP3 H173161 1.232 8.017 2.556 0.0484 -0.9188 0.0740 5529TIP3 H273162 1.374 7.974 2.587 1.5649 2.6803 -1.3459 5530TIP3 OH273163 7.903 6.064 0.599 -0.3467 -0.2359 0.2495 5530TIP3 H173164 7.966 6.000 0.566 0.9614 1.4657 -0.7374 5530TIP3 H273165 7.937 6.089 0.685 -0.3323 -0.1887 0.2302 5531TIP3 OH273166 10.342 9.563 13.199 -0.0664 0.1477 0.0840 5531TIP3 H173167 10.298 9.512 13.267 2.2189 -1.6214 0.3529 5531TIP3 H273168 10.355 9.501 13.127 0.0180 1.2263 -0.8545 5532TIP3 OH273169 0.656 10.601 13.085 0.0397 0.5956 -0.1545 5532TIP3 H173170 0.608 10.585 13.004 -0.8112 2.1045 0.0333 5532TIP3 H273171 0.744 10.625 13.056 -0.7238 2.8536 -0.7455 5533TIP3 OH273172 11.404 8.836 13.046 -0.0687 0.1984 -0.1543 5533TIP3 H173173 11.377 8.927 13.058 0.3742 0.3053 0.0458 5533TIP3 H273174 11.376 8.814 12.957 1.1804 1.0189 -0.7759 5534TIP3 OH273175 2.426 7.746 9.299 0.5314 0.4395 -0.4729 5534TIP3 H173176 2.365 7.705 9.237 1.1933 -0.0631 -0.8063 5534TIP3 H273177 2.465 7.672 9.346 2.6668 0.5552 -1.9455 5535TIP3 OH273178 7.848 11.242 11.773 -0.1437 0.0520 -0.3514 5535TIP3 H173179 7.923 11.200 11.732 1.0077 -0.7604 2.3767 5535TIP3 H273180 7.793 11.170 11.803 -2.0866 0.6357 -2.2452 5536TIP3 OH273181 2.056 7.872 12.241 -0.8336 -0.2181 -0.0965 5536TIP3 H173182 2.106 7.861 12.322 0.1932 -0.3239 -0.7266 5536TIP3 H273183 1.993 7.799 12.242 -1.0671 -0.0158 0.7582 5537TIP3 OH273184 8.318 8.048 12.237 -0.2945 0.0274 0.0868 5537TIP3 H173185 8.353 8.016 12.320 -1.1816 3.0094 1.7930 5537TIP3 H273186 8.242 7.993 12.220 0.0331 -0.7783 1.1336 5538TIP3 OH273187 0.652 5.523 9.671 -0.3843 -0.3916 -0.1592 5538TIP3 H173188 0.592 5.591 9.639 -2.0546 -0.5046 2.4777 5538TIP3 H273189 0.683 5.480 9.591 -2.3100 0.9299 -1.7304 5539TIP3 OH273190 8.701 0.065 12.251 -0.3402 0.5683 -0.2803 5539TIP3 H173191 8.623 0.121 12.249 0.1342 1.2434 -2.1491 5539TIP3 H273192 8.767 0.116 12.204 0.9030 -0.4657 0.3067 5540TIP3 OH273193 3.243 4.057 12.166 0.2668 -0.1343 0.0001 5540TIP3 H173194 3.185 3.990 12.201 0.3054 -0.6759 -0.9417 5540TIP3 H273195 3.197 4.139 12.184 -0.9315 -0.5605 -0.9456 5541TIP3 OH273196 0.710 8.911 12.615 0.4847 0.4803 0.4116 5541TIP3 H173197 0.711 8.969 12.691 0.3000 -0.7100 1.3431 5541TIP3 H273198 0.779 8.848 12.632 -1.1483 -1.2871 0.8186 5542TIP3 OH273199 8.793 10.038 10.532 0.1089 0.2503 -0.3183 5542TIP3 H173200 8.734 9.981 10.582 0.7913 -2.0461 -1.9624 5542TIP3 H273201 8.872 10.043 10.586 1.5775 -3.7602 -1.7349 5543TIP3 OH273202 6.683 7.093 11.507 0.3134 -0.5474 0.2614 5543TIP3 H173203 6.662 7.008 11.467 -1.8200 -0.5090 1.2183 5543TIP3 H273204 6.775 7.107 11.483 0.6194 -2.9250 -0.2701 5544TIP3 OH273205 0.884 6.695 8.932 0.0659 -0.2483 -0.1966 5544TIP3 H173206 0.943 6.685 9.007 -2.7609 -0.8720 2.1246 5544TIP3 H273207 0.904 6.620 8.876 2.8598 0.7116 -0.6944 5545TIP3 OH273208 1.869 8.238 8.278 -0.8624 0.1192 -0.3954 5545TIP3 H173209 1.896 8.322 8.315 1.8707 -1.4193 1.4594 5545TIP3 H273210 1.938 8.218 8.214 -0.0259 -1.7957 1.0301 5546TIP3 OH273211 2.638 5.125 12.646 -0.0094 -0.3786 -0.0992 5546TIP3 H173212 2.675 5.129 12.734 0.0490 0.4811 -0.1591 5546TIP3 H273213 2.544 5.122 12.659 -0.0716 1.3293 -0.0347 5547TIP3 OH273214 5.723 0.830 3.558 0.7299 -0.5157 0.2521 5547TIP3 H173215 5.751 0.833 3.649 1.5608 -1.6289 0.0648 5547TIP3 H273216 5.800 0.799 3.510 0.1519 -0.4489 -0.7541 5548TIP3 OH273217 10.341 6.371 13.493 -0.3148 0.4014 0.3089 5548TIP3 H173218 10.305 6.350 13.580 1.0226 -1.2770 0.4959 5548TIP3 H273219 10.315 6.462 13.479 0.1668 1.0150 2.8522 5549TIP3 OH273220 9.252 10.931 9.114 -0.2775 0.3374 -0.7042 5549TIP3 H173221 9.242 10.863 9.180 1.4717 0.8829 0.1929 5549TIP3 H273222 9.319 10.897 9.055 -2.0637 -0.2968 -2.4749 5550TIP3 OH273223 10.778 6.016 10.717 0.3565 0.4147 -0.3336 5550TIP3 H173224 10.687 6.023 10.691 0.3921 -1.6935 -1.1935 5550TIP3 H273225 10.824 5.988 10.638 1.1957 -1.7436 0.8281 5551TIP3 OH273226 1.622 2.000 12.537 0.8793 0.3931 -0.1862 5551TIP3 H173227 1.662 2.048 12.464 -0.2139 0.6177 -0.6636 5551TIP3 H273228 1.583 1.923 12.496 -0.9609 1.2228 -0.1078 5552TIP3 OH273229 3.124 11.324 1.074 -0.3352 -0.0646 -0.3237 5552TIP3 H173230 3.034 11.315 1.045 -0.7179 -0.7563 1.0040 5552TIP3 H273231 3.118 11.337 1.169 1.0096 -1.6640 0.0275 5553TIP3 OH273232 4.988 4.981 0.797 0.0207 -0.7051 0.4129 5553TIP3 H173233 4.993 5.072 0.827 -1.2629 -0.6994 0.6765 5553TIP3 H273234 4.998 4.930 0.877 1.6266 -0.8413 0.1525 5554TIP3 OH273235 6.637 9.566 5.469 0.3920 0.0586 0.1684 5554TIP3 H173236 6.578 9.569 5.394 0.3504 0.5399 0.2208 5554TIP3 H273237 6.631 9.652 5.509 2.1972 0.6343 -0.6623 5555TIP3 OH273238 8.995 6.698 11.699 0.2366 -0.3009 -0.0801 5555TIP3 H173239 9.001 6.660 11.612 2.1886 -0.8560 0.2456 5555TIP3 H273240 8.973 6.790 11.683 0.3130 -0.4531 -1.1447 5556TIP3 OH273241 0.900 5.726 13.291 -0.5158 0.1078 -0.1622 5556TIP3 H173242 0.963 5.798 13.291 -0.2019 -0.1701 -0.5546 5556TIP3 H273243 0.914 5.682 13.375 -1.8390 1.4852 0.8364 5557TIP3 OH273244 9.980 4.757 11.616 0.2802 -0.4865 0.1732 5557TIP3 H173245 10.009 4.665 11.619 0.3322 -0.4606 0.5475 5557TIP3 H273246 9.992 4.783 11.525 0.4004 -0.8103 0.0947 5558TIP3 OH273247 4.322 3.617 13.078 -0.2020 -0.8371 0.0793 5558TIP3 H173248 4.349 3.538 13.125 2.8043 0.2021 0.2867 5558TIP3 H273249 4.319 3.590 12.986 -2.7120 -1.9836 0.3893 5559TIP3 OH273250 10.518 2.230 9.325 -0.2366 -0.1723 -0.3195 5559TIP3 H173251 10.510 2.234 9.229 0.4315 0.7907 -0.3473 5559TIP3 H273252 10.453 2.165 9.351 -1.7744 0.8783 -1.2815 5560TIP3 OH273253 0.570 8.205 11.316 -0.2420 -0.0087 -0.1042 5560TIP3 H173254 0.512 8.281 11.313 1.3793 1.2619 -0.4655 5560TIP3 H273255 0.642 8.227 11.258 1.4559 -0.7995 1.5808 5561TIP3 OH273256 7.411 5.603 10.940 -0.1651 0.4288 0.0023 5561TIP3 H173257 7.338 5.603 11.001 0.2346 1.3681 0.5058 5561TIP3 H273258 7.419 5.512 10.911 -2.3668 0.5220 -1.0980 5562TIP3 OH273259 0.127 1.191 3.700 -0.1369 0.0077 -0.5224 5562TIP3 H173260 0.165 1.104 3.688 -0.8726 -0.2557 -0.9564 5562TIP3 H273261 0.128 1.205 3.795 -0.9431 -0.8926 -0.3661 5563TIP3 OH273262 8.922 11.553 10.395 -0.7413 -0.4030 -0.6709 5563TIP3 H173263 8.882 11.624 10.345 -0.0591 -0.2481 -1.0079 5563TIP3 H273264 9.004 11.535 10.349 -0.6624 -1.0532 -0.2819 5564TIP3 OH273265 3.784 6.389 2.563 0.3516 0.0520 0.1579 5564TIP3 H173266 3.747 6.325 2.623 -0.3920 0.2343 -0.0979 5564TIP3 H273267 3.818 6.458 2.619 -1.2584 0.7192 0.3610 5565TIP3 OH273268 4.125 4.464 12.511 -0.4538 0.2125 0.5289 5565TIP3 H173269 4.092 4.477 12.600 -1.1250 -1.3147 0.5336 5565TIP3 H273270 4.184 4.389 12.518 -0.7808 -0.1425 -0.3645 5566TIP3 OH273271 10.374 0.507 13.077 -0.0238 -0.4744 -0.6513 5566TIP3 H173272 10.340 0.440 13.135 -0.0055 0.2954 0.2750 5566TIP3 H273273 10.469 0.503 13.089 -0.0886 0.5296 0.3630 5567TIP3 OH273274 0.181 2.667 9.550 0.4351 -0.0291 -0.8010 5567TIP3 H173275 0.122 2.735 9.518 -0.5564 -0.9876 -1.0592 5567TIP3 H273276 0.268 2.699 9.528 0.1117 1.8773 0.4663 5568TIP3 OH273277 4.376 3.384 1.992 0.2411 -0.1480 0.1001 5568TIP3 H173278 4.298 3.346 1.953 1.2181 -0.9036 -1.1868 5568TIP3 H273279 4.391 3.332 2.071 -1.8097 1.4688 1.6650 5569TIP3 OH273280 8.332 8.068 10.576 0.0048 -0.0113 0.2685 5569TIP3 H173281 8.305 7.977 10.564 1.1701 -0.3546 0.1074 5569TIP3 H273282 8.277 8.100 10.647 -1.9202 -0.1740 -1.0615 5570TIP3 OH273283 9.819 4.841 11.229 -0.0637 -0.9322 0.8008 5570TIP3 H173284 9.787 4.791 11.305 0.3614 -2.4982 -0.0116 5570TIP3 H273285 9.818 4.778 11.157 3.4507 -0.6761 0.3886 5571TIP3 OH273286 6.893 2.560 1.401 0.5491 -0.7906 0.1309 5571TIP3 H173287 6.951 2.496 1.442 0.9468 0.2035 1.1882 5571TIP3 H273288 6.889 2.632 1.464 -0.8421 -0.2912 -0.4866 5572TIP3 OH273289 1.185 7.004 10.111 0.4032 0.4701 -0.5739 5572TIP3 H173290 1.108 7.062 10.119 0.4042 0.4770 -0.6105 5572TIP3 H273291 1.176 6.967 10.023 -0.8675 -1.4087 0.2945 5573TIP3 OH273292 7.497 0.438 11.270 -0.4572 -0.1763 -0.6913 5573TIP3 H173293 7.438 0.445 11.194 -1.2538 0.6393 -0.0212 5573TIP3 H273294 7.579 0.477 11.240 -1.3138 1.7648 -0.6080 5574TIP3 OH273295 11.354 9.427 9.340 -0.7588 0.1614 -0.1432 5574TIP3 H173296 11.389 9.357 9.286 -2.7989 0.2666 -1.7587 5574TIP3 H273297 11.338 9.387 9.425 -2.7327 -1.7018 -1.2847 5575TIP3 OH273298 5.179 10.971 11.653 -0.0616 -0.2912 -0.7998 5575TIP3 H173299 5.134 10.967 11.568 -1.0993 1.7023 -0.4158 5575TIP3 H273300 5.143 11.049 11.695 0.4174 -1.2328 1.5035 5576TIP3 OH273301 0.835 1.220 11.391 0.4216 0.3281 -0.2750 5576TIP3 H173302 0.824 1.312 11.416 -0.7230 -0.2603 1.6650 5576TIP3 H273303 0.755 1.198 11.343 -0.0332 -0.0158 0.6053 5577TIP3 OH273304 1.294 7.827 0.405 0.5719 -0.7795 0.3570 5577TIP3 H173305 1.304 7.922 0.397 -1.2894 -0.7131 -4.0465 5577TIP3 H273306 1.207 7.816 0.445 0.9136 -0.6564 1.1430 5578TIP3 OH273307 11.111 11.210 10.994 0.6704 0.0410 0.1866 5578TIP3 H173308 11.114 11.247 10.906 0.8679 -1.6148 -0.5238 5578TIP3 H273309 11.024 11.231 11.026 0.1572 -0.4161 -0.8783 5579TIP3 OH273310 10.247 4.616 8.530 -0.4266 -0.1640 0.2205 5579TIP3 H173311 10.286 4.675 8.595 -0.2127 -1.1225 0.9902 5579TIP3 H273312 10.167 4.584 8.572 0.6655 -2.2678 0.8550 5580TIP3 OH273313 11.260 1.804 9.476 -0.0260 0.1135 -0.1036 5580TIP3 H173314 11.283 1.896 9.485 2.5284 -0.2575 -1.8583 5580TIP3 H273315 11.196 1.802 9.405 -0.9711 0.5980 0.7097 5581TIP3 OH273316 11.378 5.021 10.218 -0.4685 0.3604 0.0091 5581TIP3 H173317 11.417 4.934 10.226 -1.5520 -0.1340 0.1024 5581TIP3 H273318 11.433 5.066 10.154 -1.0670 -1.0889 -1.6059 5582TIP3 OH273319 1.666 2.446 11.181 0.1083 0.0620 0.5651 5582TIP3 H173320 1.647 2.417 11.270 -1.1649 0.3515 0.4076 5582TIP3 H273321 1.652 2.368 11.127 0.3401 0.0259 0.5571 5583TIP3 OH273322 3.658 7.637 12.468 0.2520 0.0286 -0.0020 5583TIP3 H173323 3.719 7.564 12.474 -0.7496 -0.9715 -1.4535 5583TIP3 H273324 3.597 7.612 12.399 -1.4191 1.2853 0.9443 5584TIP3 OH273325 4.506 4.087 11.164 -0.0928 -0.0677 -0.0169 5584TIP3 H173326 4.469 4.036 11.237 -0.0983 -0.0847 -0.0319 5584TIP3 H273327 4.466 4.047 11.086 -0.2661 0.1017 -0.0147 5585TIP3 OH273328 10.384 4.987 12.939 -0.0070 -0.4380 0.2075 5585TIP3 H173329 10.470 4.958 12.911 -0.2994 -0.7799 -0.3543 5585TIP3 H273330 10.390 5.083 12.939 0.5372 -0.4625 0.7323 5586TIP3 OH273331 8.243 10.252 11.505 0.0333 -0.1534 -0.2136 5586TIP3 H173332 8.182 10.315 11.543 -0.8416 -1.8232 1.3408 5586TIP3 H273333 8.188 10.181 11.474 0.8989 0.3167 -3.0838 5587TIP3 OH273334 1.850 4.433 9.849 0.3470 -0.1660 0.3550 5587TIP3 H173335 1.869 4.507 9.907 1.5157 -0.4002 0.2860 5587TIP3 H273336 1.893 4.455 9.767 -0.0611 -0.5165 0.0470 5588TIP3 OH273337 11.290 7.802 8.721 -0.3494 -0.1221 0.2427 5588TIP3 H173338 11.212 7.747 8.735 0.3548 -1.3891 -0.5844 5588TIP3 H273339 11.270 7.883 8.767 -2.1425 -0.4291 0.0917 5589TIP3 OH273340 3.552 1.511 0.378 -0.1351 0.2432 -0.4952 5589TIP3 H173341 3.605 1.551 0.447 -1.0794 -0.5740 0.7664 5589TIP3 H273342 3.495 1.449 0.425 -1.6918 0.5685 -1.8539 5590TIP3 OH273343 10.187 9.295 8.876 -0.1922 0.7286 -0.1195 5590TIP3 H173344 10.257 9.360 8.887 -0.8211 1.3352 0.3771 5590TIP3 H273345 10.120 9.341 8.825 -0.9522 0.7270 0.8535 5591TIP3 OH273346 9.193 5.826 0.730 0.1585 0.0369 0.3885 5591TIP3 H173347 9.109 5.781 0.742 1.3562 -2.0250 1.6047 5591TIP3 H273348 9.196 5.889 0.801 -0.2788 -0.0043 0.4488 5592TIP3 OH273349 4.137 2.899 8.441 -0.0069 -0.0347 0.5486 5592TIP3 H173350 4.041 2.898 8.435 -0.0886 0.9483 1.3839 5592TIP3 H273351 4.162 2.988 8.418 0.6402 -0.0521 1.1451 5593TIP3 OH273352 2.404 10.150 10.028 -0.7957 0.1743 -0.9465 5593TIP3 H173353 2.375 10.201 9.952 0.9596 -0.5709 -2.2019 5593TIP3 H273354 2.357 10.067 10.020 -0.9232 0.2519 -1.0006 5594TIP3 OH273355 0.693 8.983 11.520 0.0518 0.5371 -0.4366 5594TIP3 H173356 0.779 8.948 11.543 0.8402 1.8371 -1.2865 5594TIP3 H273357 0.658 8.921 11.456 1.2356 1.0085 -1.5934 5595TIP3 OH273358 3.648 7.021 9.233 1.0266 -0.3113 0.0084 5595TIP3 H173359 3.736 6.987 9.221 0.6799 -1.2640 0.1000 5595TIP3 H273360 3.599 6.991 9.157 1.0842 1.3083 -0.7024 5596TIP3 OH273361 7.793 6.473 10.596 0.4885 0.8177 0.5522 5596TIP3 H173362 7.799 6.567 10.610 -1.2626 0.5957 3.9138 5596TIP3 H273363 7.828 6.434 10.676 2.6302 -1.5259 -1.3625 5597TIP3 OH273364 7.477 10.474 3.079 -0.1367 0.1565 -0.5824 5597TIP3 H173365 7.540 10.436 3.140 1.2913 0.2195 -1.9539 5597TIP3 H273366 7.525 10.483 2.997 -1.6900 1.0230 -1.4528 5598TIP3 OH273367 10.338 6.730 8.950 -0.1184 -0.3943 0.4972 5598TIP3 H173368 10.296 6.666 9.007 -1.3953 0.5065 0.6176 5598TIP3 H273369 10.410 6.766 9.002 0.2794 -1.3430 0.6145 5599TIP3 OH273370 10.365 6.907 11.395 0.0375 -0.3976 -0.4195 5599TIP3 H173371 10.383 6.904 11.489 -0.7005 0.6915 -0.2240 5599TIP3 H273372 10.449 6.933 11.356 -0.2470 1.6281 0.2011 5600TIP3 OH273373 1.691 5.601 2.118 0.4901 -0.2847 0.6267 5600TIP3 H173374 1.705 5.615 2.211 -1.4813 1.1486 0.7660 5600TIP3 H273375 1.777 5.615 2.078 1.2310 -0.3208 2.1464 5601TIP3 OH273376 5.497 5.486 10.405 0.3160 -0.1026 -0.0203 5601TIP3 H173377 5.566 5.426 10.378 -0.2513 -1.0781 0.6356 5601TIP3 H273378 5.543 5.567 10.427 1.0365 -0.0755 -1.4692 5602TIP3 OH273379 0.438 8.961 13.622 -0.5079 0.2327 -0.4959 5602TIP3 H173380 0.523 8.998 13.644 -0.8505 0.0331 1.3205 5602TIP3 H273381 0.456 8.869 13.600 -0.2968 0.0607 0.3682 5603TIP3 OH273382 1.729 8.582 8.686 0.1343 0.1302 0.4016 5603TIP3 H173383 1.766 8.568 8.773 -0.8374 -1.6735 0.5664 5603TIP3 H273384 1.766 8.512 8.632 0.4447 1.0169 -0.5594 5604TIP3 OH273385 1.890 8.506 8.366 0.4750 0.0319 0.0613 5604TIP3 H173386 1.919 8.566 8.434 -0.4846 2.3272 -1.4182 5604TIP3 H273387 1.848 8.563 8.301 -5.4840 -2.5928 0.9890 5605TIP3 OH273388 4.287 9.597 9.608 -0.2633 -0.0473 -0.6803 5605TIP3 H173389 4.204 9.571 9.569 -0.9500 0.0998 0.6294 5605TIP3 H273390 4.295 9.542 9.686 0.3783 0.6265 -0.2547 5606TIP3 OH273391 6.735 8.622 10.225 0.3150 0.1583 -0.6231 5606TIP3 H173392 6.690 8.638 10.307 -0.9794 -0.0972 -1.2585 5606TIP3 H273393 6.825 8.653 10.240 0.7758 -1.9628 1.6238 5607TIP3 OH273394 1.151 5.248 11.058 0.0205 -0.0737 -0.3912 5607TIP3 H173395 1.176 5.339 11.075 1.1148 -0.4588 0.1431 5607TIP3 H273396 1.232 5.198 11.069 -0.5390 -1.1031 -0.8011 5608TIP3 OH273397 1.824 6.874 8.263 0.7925 0.0482 -0.3082 5608TIP3 H173398 1.758 6.874 8.193 1.0924 1.3015 -0.6107 5608TIP3 H273399 1.866 6.789 8.256 0.7338 0.1036 -1.5922 5609TIP3 OH273400 5.204 11.025 10.694 0.5165 0.5807 0.6052 5609TIP3 H173401 5.153 11.018 10.774 0.9528 0.2224 0.8587 5609TIP3 H273402 5.227 10.935 10.672 0.2547 0.6598 -0.0234 5610TIP3 OH273403 8.240 3.293 11.235 0.3354 0.5735 -0.2387 5610TIP3 H173404 8.267 3.227 11.172 0.3934 0.2039 0.1704 5610TIP3 H273405 8.254 3.252 11.321 -1.0957 0.5312 -0.0016 5611TIP3 OH273406 9.894 3.551 13.398 0.2033 0.4772 -0.0469 5611TIP3 H173407 9.865 3.470 13.357 0.8273 -0.1801 0.7659 5611TIP3 H273408 9.877 3.538 13.491 -0.2303 1.5214 0.0278 5612TIP3 OH273409 11.447 7.074 13.112 -0.1207 0.4925 -0.0897 5612TIP3 H173410 11.370 7.095 13.165 0.8871 -0.2110 1.7132 5612TIP3 H273411 11.518 7.125 13.151 0.7343 -0.3770 -0.4565 5613TIP3 OH273412 0.428 8.635 3.271 0.3351 -0.3393 0.6652 5613TIP3 H173413 0.347 8.622 3.222 0.9541 0.8546 -0.7488 5613TIP3 H273414 0.497 8.607 3.211 1.0031 -0.7884 1.6281 5614TIP3 OH273415 9.789 10.657 0.386 -0.0578 0.0698 0.6800 5614TIP3 H173416 9.717 10.718 0.398 -2.0425 -1.7481 -1.0911 5614TIP3 H273417 9.813 10.630 0.475 -0.8542 1.4523 1.3450 5615TIP3 OH273418 11.033 1.943 9.834 -0.4162 -0.0494 0.7535 5615TIP3 H173419 11.114 1.930 9.883 -0.8068 -2.0702 0.9624 5615TIP3 H273420 10.965 1.947 9.901 -0.9461 -2.7627 0.5008 5616TIP3 OH273421 1.445 2.494 11.437 0.0771 0.5210 0.4649 5616TIP3 H173422 1.377 2.529 11.495 0.6854 0.9678 0.9342 5616TIP3 H273423 1.527 2.520 11.480 0.5601 1.8434 -1.1602 5617TIP3 OH273424 3.305 7.936 12.219 0.0655 -0.2655 -0.0462 5617TIP3 H173425 3.252 7.888 12.155 -2.0919 1.5583 0.2323 5617TIP3 H273426 3.370 7.982 12.166 -0.9783 0.3282 -0.8642 5618TIP3 OH273427 9.215 8.647 11.299 -0.3227 0.0216 0.4989 5618TIP3 H173428 9.149 8.610 11.357 -0.5329 -0.1960 0.1237 5618TIP3 H273429 9.293 8.657 11.354 -0.9595 1.2480 1.2246 5619TIP3 OH273430 2.226 11.568 9.603 -0.0206 0.4644 -0.4634 5619TIP3 H173431 2.255 11.653 9.569 0.5500 0.9261 1.0885 5619TIP3 H273432 2.132 11.566 9.586 0.1685 0.8306 -1.6683 5620TIP3 OH273433 5.972 6.276 10.573 0.3787 0.4426 -0.5083 5620TIP3 H173434 5.894 6.258 10.521 -0.1920 0.7970 0.2003 5620TIP3 H273435 5.946 6.256 10.663 1.3170 -0.0841 -0.3385 5621TIP3 OH273436 3.382 3.772 0.061 -0.2451 -0.5095 -0.1033 5621TIP3 H173437 3.357 3.797 0.150 0.5917 0.4807 -0.1269 5621TIP3 H273438 3.477 3.769 0.063 -0.2014 0.0147 -1.0937 5622TIP3 OH273439 4.421 6.773 11.649 0.2612 0.1123 0.2043 5622TIP3 H173440 4.326 6.772 11.649 0.1780 1.5556 2.4358 5622TIP3 H273441 4.446 6.684 11.627 -1.5832 -0.2429 -0.6417 5623TIP3 OH273442 9.631 4.601 11.784 -0.2098 0.2269 0.3903 5623TIP3 H173443 9.583 4.535 11.834 -0.2877 0.6451 0.8725 5623TIP3 H273444 9.691 4.550 11.730 1.2176 -0.2228 2.2643 5624TIP3 OH273445 0.250 0.621 10.069 0.5002 0.3314 -0.3145 5624TIP3 H173446 0.209 0.542 10.104 -1.9050 0.6220 -2.1645 5624TIP3 H273447 0.318 0.588 10.010 -0.1473 -0.3790 -0.6934 5625TIP3 OH273448 10.878 9.043 12.954 0.2615 0.4881 0.8004 5625TIP3 H173449 10.787 9.073 12.953 -0.8043 -2.2678 -1.5852 5625TIP3 H273450 10.882 8.980 13.026 -0.5555 -1.2899 -0.6252 5626TIP3 OH273451 10.824 6.125 2.501 -0.0534 0.1363 0.5291 5626TIP3 H173452 10.903 6.160 2.543 0.3266 0.9240 -0.7528 5626TIP3 H273453 10.753 6.176 2.539 0.1673 0.1154 0.9758 5627TIP3 OH273454 11.012 9.048 8.736 -0.5606 -0.0164 -0.1336 5627TIP3 H173455 10.936 9.048 8.678 0.4448 0.1706 -1.4973 5627TIP3 H273456 11.024 9.140 8.760 -1.7152 -0.2321 1.4311 5628TIP3 OH273457 6.627 9.389 0.129 0.3403 0.5586 -0.4001 5628TIP3 H173458 6.567 9.364 0.058 1.4254 -2.4104 -0.4146 5628TIP3 H273459 6.595 9.341 0.205 1.1433 1.0860 0.2831 5629TIP3 OH273460 0.453 10.477 3.002 -0.3846 -0.0017 0.0196 5629TIP3 H173461 0.547 10.486 2.986 -0.0040 -2.8788 0.0754 5629TIP3 H273462 0.446 10.410 3.070 -2.4921 0.5398 0.4209 5630TIP3 OH273463 4.383 3.019 12.907 -0.1295 -0.5367 0.3184 5630TIP3 H173464 4.411 3.013 12.815 2.3231 -2.4752 1.0651 5630TIP3 H273465 4.288 3.028 12.903 -0.0163 0.4115 -2.4018 5631TIP3 OH273466 2.152 8.258 3.144 0.0286 -0.9176 0.6540 5631TIP3 H173467 2.134 8.234 3.234 0.7564 -2.1128 0.4959 5631TIP3 H273468 2.187 8.179 3.104 1.0530 -0.0204 -0.3035 5632TIP3 OH273469 4.889 0.603 11.889 -0.4967 0.2501 -0.4446 5632TIP3 H173470 4.967 0.589 11.835 0.7717 0.4256 1.2369 5632TIP3 H273471 4.902 0.545 11.964 -1.0989 1.6075 0.7353 5633TIP3 OH273472 10.131 8.205 9.275 -0.2594 -0.2361 -0.0503 5633TIP3 H173473 10.197 8.243 9.217 -0.4029 -1.0685 -0.7913 5633TIP3 H273474 10.161 8.115 9.289 -1.1081 -0.5601 -0.2207 5634TIP3 OH273475 2.496 4.683 10.254 -0.4675 -0.3337 -0.0757 5634TIP3 H173476 2.517 4.746 10.324 -0.8558 -0.7300 0.3996 5634TIP3 H273477 2.580 4.642 10.233 -0.2896 0.0273 -0.0802 5635TIP3 OH273478 1.390 1.013 9.509 0.1699 0.3830 -0.8051 5635TIP3 H173479 1.419 0.940 9.564 -2.3669 0.6134 0.9876 5635TIP3 H273480 1.436 1.089 9.544 0.7321 0.0820 -0.8799 5636TIP3 OH273481 11.320 4.286 12.743 0.2338 0.5086 -0.0623 5636TIP3 H173482 11.326 4.315 12.833 -0.4878 0.2725 0.0737 5636TIP3 H273483 11.226 4.272 12.729 0.4409 -0.5957 -0.4797 5637TIP3 OH273484 3.274 5.835 2.230 0.0381 -0.7217 -0.5052 5637TIP3 H173485 3.285 5.930 2.224 0.0204 -0.6652 0.3078 5637TIP3 H273486 3.309 5.802 2.147 1.8571 -0.1582 -0.0095 5638TIP3 OH273487 4.803 0.688 1.643 0.4146 1.1171 -0.4566 5638TIP3 H173488 4.724 0.716 1.596 1.9373 2.8489 -2.1073 5638TIP3 H273489 4.874 0.735 1.601 2.5866 -1.6065 -0.0660 5639TIP3 OH273490 9.324 7.008 9.014 0.1410 0.3396 0.3212 5639TIP3 H173491 9.271 6.935 8.984 0.1082 0.6074 -0.2866 5639TIP3 H273492 9.405 7.002 8.964 -0.0447 0.9775 -0.0796 5640TIP3 OH273493 10.846 0.926 12.547 -0.5151 0.1251 0.1113 5640TIP3 H173494 10.925 0.937 12.494 -0.7749 1.3267 -0.0491 5640TIP3 H273495 10.840 1.007 12.598 -1.1690 -0.3313 0.7785 5641TIP3 OH273496 2.889 5.607 10.547 0.1037 0.2763 -0.5463 5641TIP3 H173497 2.795 5.595 10.532 -0.0680 -0.7525 1.0836 5641TIP3 H273498 2.896 5.695 10.585 0.0413 1.0364 -2.1826 5642TIP3 OH273499 2.551 1.736 10.442 0.6393 -0.5997 -0.1886 5642TIP3 H173500 2.504 1.815 10.417 1.0510 0.3669 1.8147 5642TIP3 H273501 2.622 1.729 10.378 1.5485 1.6197 0.4456 5643TIP3 OH273502 3.173 10.047 12.498 -0.3471 0.2111 -0.4268 5643TIP3 H173503 3.226 9.997 12.437 0.9567 -1.2787 1.7754 5643TIP3 H273504 3.232 10.066 12.571 -1.7895 1.9952 0.3643 5644TIP3 OH273505 8.869 8.087 10.662 -0.7066 -0.1633 0.1012 5644TIP3 H173506 8.776 8.066 10.648 -0.3740 -2.3044 0.7002 5644TIP3 H273507 8.869 8.149 10.735 -1.7405 1.6310 -1.3322 5645TIP3 OH273508 0.753 7.944 8.963 0.7073 -0.1694 -0.1291 5645TIP3 H173509 0.731 8.010 9.028 -1.3397 -0.2829 -0.6423 5645TIP3 H273510 0.838 7.971 8.928 1.0806 0.7641 1.4326 5646TIP3 OH273511 0.283 0.195 12.019 -0.0511 0.1024 0.0810 5646TIP3 H173512 0.371 0.227 12.039 -0.8204 2.0297 0.5657 5646TIP3 H273513 0.228 0.273 12.021 -1.9609 -1.2087 0.8167 5647TIP3 OH273514 7.357 1.695 4.709 -0.4181 -0.5085 -0.0851 5647TIP3 H173515 7.300 1.624 4.738 -0.6833 -1.6683 -3.1140 5647TIP3 H273516 7.354 1.691 4.614 0.3825 2.9677 -0.3814 5648TIP3 OH273517 8.744 8.953 11.964 -0.4234 0.2282 -0.5400 5648TIP3 H173518 8.754 8.930 11.872 -0.3161 2.7237 -1.2302 5648TIP3 H273519 8.655 8.986 11.971 -1.2669 -2.0957 0.8421 5649TIP3 OH273520 5.775 7.307 12.535 0.2207 -0.1086 0.1605 5649TIP3 H173521 5.694 7.269 12.568 1.3985 -1.8866 1.1227 5649TIP3 H273522 5.801 7.370 12.602 0.0408 -0.0786 0.2025 5650TIP3 OH273523 7.578 2.124 0.899 0.6708 -0.0526 0.7410 5650TIP3 H173524 7.608 2.050 0.846 0.8362 1.6764 -1.7492 5650TIP3 H273525 7.613 2.201 0.854 -2.1765 1.7462 1.3454 5651TIP3 OH273526 10.201 7.660 11.677 0.6696 -0.6067 -0.0467 5651TIP3 H173527 10.233 7.660 11.587 1.4148 0.1621 0.2071 5651TIP3 H273528 10.137 7.732 11.679 1.1060 -0.2207 0.1860 5652TIP3 OH273529 7.578 2.810 1.791 -0.5459 -0.9517 0.0987 5652TIP3 H173530 7.644 2.741 1.787 -0.6807 -1.1365 0.8821 5652TIP3 H273531 7.534 2.796 1.875 -1.1559 -0.4428 -0.1280 5653TIP3 OH273532 9.390 4.247 12.394 0.0560 0.3861 -0.0145 5653TIP3 H173533 9.424 4.194 12.323 -2.0590 -0.1060 -0.7328 5653TIP3 H273534 9.370 4.185 12.464 -2.6480 0.0536 -0.9433 5654TIP3 OH273535 10.684 3.341 11.525 0.6543 0.5677 0.0920 5654TIP3 H173536 10.711 3.254 11.493 0.2512 0.5370 -0.1729 5654TIP3 H273537 10.721 3.346 11.613 -3.0608 -1.7802 2.0683 5655TIP3 OH273538 10.529 9.356 0.254 -0.2667 -0.1645 -0.0195 5655TIP3 H173539 10.603 9.325 0.305 0.7265 0.9197 -0.7440 5655TIP3 H273540 10.563 9.365 0.165 -1.2460 0.4429 -0.3513 5656TIP3 OH273541 2.709 8.409 10.822 -0.0967 0.2665 0.5482 5656TIP3 H173542 2.795 8.387 10.787 -0.4286 -2.9427 1.4982 5656TIP3 H273543 2.727 8.445 10.909 0.3015 -1.4031 1.1923 5657TIP3 OH273544 0.209 10.327 10.125 -0.1897 -0.1627 0.3075 5657TIP3 H173545 0.138 10.310 10.064 0.2539 -0.1245 -0.2257 5657TIP3 H273546 0.196 10.418 10.152 0.3680 0.2571 -0.7645 5658TIP3 OH273547 2.900 3.342 13.139 0.7629 -0.0673 0.7374 5658TIP3 H173548 2.923 3.376 13.052 -0.3001 -0.5976 0.2368 5658TIP3 H273549 2.913 3.417 13.197 -1.6789 1.3550 -0.3638 5659TIP3 OH273550 6.178 6.965 11.074 0.4551 0.4136 0.1020 5659TIP3 H173551 6.236 6.890 11.079 -0.8620 -0.5664 2.9166 5659TIP3 H273552 6.235 7.041 11.080 1.6319 -0.4251 -0.2582 5660TIP3 OH273553 10.845 7.566 8.579 0.2539 0.3756 -0.1028 5660TIP3 H173554 10.918 7.558 8.517 0.1864 0.6067 -0.2125 5660TIP3 H273555 10.832 7.477 8.612 0.0532 0.1890 -0.6873 5661TIP3 OH273556 7.565 0.203 10.458 -0.2767 0.9903 0.3689 5661TIP3 H173557 7.571 0.123 10.405 0.4348 1.3196 -0.0638 5661TIP3 H273558 7.480 0.198 10.500 -0.4124 0.2052 0.0132 5662TIP3 OH273559 1.207 10.636 10.380 -0.2597 -0.2530 0.7269 5662TIP3 H173560 1.139 10.653 10.446 -0.6609 0.4989 0.1312 5662TIP3 H273561 1.274 10.702 10.398 -1.0660 0.9468 -0.5601 5663TIP3 OH273562 2.357 7.396 10.815 0.2081 0.1401 0.1856 5663TIP3 H173563 2.410 7.336 10.763 -0.3615 -0.6183 0.4754 5663TIP3 H273564 2.367 7.365 10.905 1.1719 1.4323 0.5588 5664TIP3 OH273565 10.826 0.515 9.071 -0.0376 0.5290 0.3792 5664TIP3 H173566 10.801 0.480 8.986 -0.4446 -0.0491 0.7224 5664TIP3 H273567 10.742 0.535 9.114 0.1239 0.0138 0.9577 5665TIP3 OH273568 1.958 6.758 10.897 -0.2121 0.0647 0.1199 5665TIP3 H173569 1.988 6.675 10.860 -1.1104 -0.1618 -0.1395 5665TIP3 H273570 1.937 6.813 10.821 0.7459 0.6809 0.2855 5666TIP3 OH273571 2.127 3.657 11.569 -0.4612 -0.3278 0.0526 5666TIP3 H173572 2.140 3.751 11.557 2.2493 -0.6078 0.0294 5666TIP3 H273573 2.196 3.632 11.631 -1.6021 -2.2033 0.6409 5667TIP3 OH273574 7.574 2.697 0.758 -0.8898 0.4521 0.0447 5667TIP3 H173575 7.500 2.637 0.763 0.3913 -1.5063 -2.3617 5667TIP3 H273576 7.573 2.729 0.667 0.3074 1.6194 0.4145 5668TIP3 OH273577 2.443 4.218 9.968 -0.2047 0.3237 -0.1619 5668TIP3 H173578 2.487 4.136 9.945 -0.6223 0.1674 -0.4200 5668TIP3 H273579 2.351 4.194 9.976 -0.1869 0.5452 0.8544 5669TIP3 OH273580 6.069 3.612 0.978 -0.2243 -0.2077 0.3551 5669TIP3 H173581 5.997 3.663 1.014 1.0242 1.4194 0.6799 5669TIP3 H273582 6.135 3.678 0.954 0.4333 -1.4831 -1.6217 5670TIP3 OH273583 0.675 10.630 11.144 -0.0823 -0.8000 -0.8059 5670TIP3 H173584 0.633 10.710 11.113 -0.9371 -0.7499 0.3982 5670TIP3 H273585 0.723 10.597 11.068 -0.3132 0.4513 -1.5304 5671TIP3 OH273586 1.157 8.530 9.137 -0.0020 0.1836 -0.3510 5671TIP3 H173587 1.122 8.616 9.112 2.7141 1.7032 0.6187 5671TIP3 H273588 1.199 8.497 9.058 1.4199 1.1606 -0.0589 5672TIP3 OH273589 11.462 9.886 11.399 -0.1237 -0.1373 -0.3425 5672TIP3 H173590 11.497 9.858 11.314 -0.6340 -2.0763 0.0517 5672TIP3 H273591 11.523 9.954 11.428 1.4929 -1.1924 -1.1216 5673TIP3 OH273592 8.771 10.455 8.568 -0.5760 -0.2060 -0.2821 5673TIP3 H173593 8.849 10.416 8.529 0.2828 0.0845 1.0768 5673TIP3 H273594 8.780 10.549 8.553 -0.7040 -0.1787 -0.1956 5674TIP3 OH273595 2.404 8.390 3.050 -0.0187 0.6166 -0.1166 5674TIP3 H173596 2.455 8.372 3.129 -0.3948 0.3548 0.0719 5674TIP3 H273597 2.319 8.349 3.067 -0.4433 1.4342 -0.2369 5675TIP3 OH273598 4.438 9.135 0.249 -0.0977 0.1207 0.0673 5675TIP3 H173599 4.512 9.087 0.212 1.2941 1.1492 1.4129 5675TIP3 H273600 4.361 9.090 0.215 1.1345 -1.5760 -0.6047 5676TIP3 OH273601 11.125 0.717 12.536 -0.2287 0.6001 0.3665 5676TIP3 H173602 11.192 0.711 12.604 -1.8059 -1.1112 1.8570 5676TIP3 H273603 11.069 0.641 12.550 0.2521 -0.8234 -3.8866 5677TIP3 OH273604 6.358 8.848 11.017 -0.1983 -0.0504 0.7004 5677TIP3 H173605 6.343 8.898 10.936 -0.4702 0.2652 0.9425 5677TIP3 H273606 6.283 8.789 11.023 0.0715 -0.4178 0.4679 5678TIP3 OH273607 3.287 3.276 9.804 -0.7380 0.1720 -0.1399 5678TIP3 H173608 3.287 3.368 9.830 0.0475 0.0646 0.2616 5678TIP3 H273609 3.379 3.249 9.808 -0.5820 0.0606 -2.7598 5679TIP3 OH273610 9.434 2.136 11.743 -0.4339 -0.3949 0.1484 5679TIP3 H173611 9.464 2.221 11.709 -0.4152 -0.6097 -0.3858 5679TIP3 H273612 9.366 2.159 11.807 1.3567 0.1275 1.9496 5680TIP3 OH273613 3.241 2.438 12.402 -0.2046 0.3262 0.3670 5680TIP3 H173614 3.324 2.389 12.399 -0.8784 -0.9917 1.7070 5680TIP3 H273615 3.199 2.409 12.483 -1.2395 2.2328 0.5731 5681TIP3 OH273616 3.694 6.669 9.105 0.5428 0.2551 0.1204 5681TIP3 H173617 3.625 6.610 9.135 0.3134 1.0176 1.1552 5681TIP3 H273618 3.658 6.712 9.027 -1.4353 2.8057 2.2385 5682TIP3 OH273619 2.059 0.374 0.751 -0.2531 -0.2102 -0.9177 5682TIP3 H173620 2.043 0.289 0.711 -0.7214 -0.3743 -0.3998 5682TIP3 H273621 2.031 0.363 0.842 -0.8574 0.6562 -0.9884 5683TIP3 OH273622 2.049 10.388 11.437 -0.0068 0.4083 1.1163 5683TIP3 H173623 2.078 10.302 11.407 -0.1774 0.0794 1.8594 5683TIP3 H273624 2.025 10.434 11.357 2.2011 0.5863 0.4953 5684TIP3 OH273625 6.566 8.690 9.601 -0.3589 0.8578 -0.6127 5684TIP3 H173626 6.498 8.756 9.585 0.0944 1.3733 -0.4157 5684TIP3 H273627 6.595 8.707 9.690 1.3732 1.8849 -1.3213 5685TIP3 OH273628 1.555 9.028 12.075 -0.1503 0.4867 0.5330 5685TIP3 H173629 1.588 9.118 12.083 0.0331 0.4207 0.5428 5685TIP3 H273630 1.620 8.984 12.020 -0.1112 0.2976 0.7275 5686TIP3 OH273631 9.886 9.994 2.741 -0.4043 0.0019 -0.1190 5686TIP3 H173632 9.906 9.945 2.661 -1.6025 -3.2700 1.4024 5686TIP3 H273633 9.956 9.971 2.801 -0.5025 0.9473 0.3803 5687TIP3 OH273634 2.480 11.338 2.782 0.5962 0.6991 -0.2549 5687TIP3 H173635 2.391 11.374 2.793 1.2732 1.9700 1.7990 5687TIP3 H273636 2.466 11.251 2.745 -1.4893 1.0220 -0.3851 5688TIP3 OH273637 1.691 1.757 0.439 0.3016 0.2971 -0.6965 5688TIP3 H173638 1.624 1.813 0.478 0.4536 1.5815 -2.1574 5688TIP3 H273639 1.719 1.699 0.510 -1.5270 0.5047 0.2413 5689TIP3 OH273640 11.263 2.421 12.566 0.3393 -0.5481 -0.2427 5689TIP3 H173641 11.359 2.427 12.563 0.3939 -1.0704 0.2448 5689TIP3 H273642 11.233 2.488 12.505 0.9208 2.9076 2.8752 5690TIP3 OH273643 10.711 4.911 0.591 -0.7563 -0.4972 -0.2906 5690TIP3 H173644 10.719 4.816 0.586 0.0544 -0.3724 -2.1201 5690TIP3 H273645 10.687 4.938 0.502 -0.5590 1.0419 0.0914 5691TIP3 OH273646 1.632 9.735 10.278 0.6740 0.6871 0.0176 5691TIP3 H173647 1.702 9.669 10.276 -0.9256 -1.0784 -0.9636 5691TIP3 H273648 1.562 9.695 10.330 -0.0725 1.9259 0.0266 5692TIP3 OH273649 0.046 7.841 11.836 -0.4760 0.1745 -0.1876 5692TIP3 H173650 0.087 7.801 11.913 0.3984 -1.3310 -1.3923 5692TIP3 H273651 -0.046 7.815 11.842 0.1993 -2.8793 -1.3572 5693TIP3 OH273652 10.329 3.015 13.423 -0.3036 0.1642 -0.0326 5693TIP3 H173653 10.251 3.070 13.422 -1.0622 -0.8870 -0.4983 5693TIP3 H273654 10.326 2.972 13.509 -0.2220 0.1429 -0.0409 5694TIP3 OH273655 1.772 10.649 10.084 0.1820 -0.1313 0.2924 5694TIP3 H173656 1.792 10.588 10.013 1.2042 0.9579 -0.3935 5694TIP3 H273657 1.705 10.707 10.047 2.4391 1.9894 -0.7643 5695TIP3 OH273658 6.790 3.644 10.285 -0.1357 -0.7607 0.5731 5695TIP3 H173659 6.836 3.635 10.202 -0.9801 0.9900 -0.1276 5695TIP3 H273660 6.721 3.577 10.282 -0.0086 -0.8677 -0.0222 5696TIP3 OH273661 5.029 8.566 1.266 0.6696 -0.2745 -0.6428 5696TIP3 H173662 4.941 8.534 1.285 0.6517 0.0786 -0.1056 5696TIP3 H273663 5.083 8.487 1.264 0.5808 -0.3837 0.4194 5697TIP3 OH273664 11.254 10.726 0.812 -0.1664 -0.4678 -0.2835 5697TIP3 H173665 11.199 10.705 0.736 1.9423 1.1547 -2.3814 5697TIP3 H273666 11.317 10.654 0.817 1.2101 0.6051 -1.6391 5698TIP3 OH273667 2.543 1.736 3.182 -0.3839 -0.3822 0.2583 5698TIP3 H173668 2.483 1.810 3.192 -0.4223 -0.0179 -2.0490 5698TIP3 H273669 2.630 1.775 3.186 -0.4059 -0.0031 -1.7516 5699TIP3 OH273670 4.567 0.356 11.344 0.0502 0.0918 0.1056 5699TIP3 H173671 4.478 0.364 11.378 0.6233 2.3710 1.2258 5699TIP3 H273672 4.623 0.394 11.412 1.7340 0.1636 -1.2448 5700TIP3 OH273673 11.306 10.668 2.223 -0.4563 0.3401 0.4515 5700TIP3 H173674 11.215 10.640 2.235 -0.1701 -0.1894 1.4956 5700TIP3 H273675 11.326 10.647 2.131 -1.0962 -0.4009 0.4713 5701TIP3 OH273676 1.757 10.190 8.967 0.0069 0.2506 -0.3665 5701TIP3 H173677 1.796 10.103 8.973 0.4766 0.4113 -0.9869 5701TIP3 H273678 1.798 10.239 9.039 0.6284 0.2889 -0.7376 5702TIP3 OH273679 3.418 3.695 10.917 -0.0308 0.0776 0.0991 5702TIP3 H173680 3.460 3.764 10.867 -0.0359 0.2877 0.3845 5702TIP3 H273681 3.464 3.694 11.001 1.0504 -1.3268 -0.4574 5703TIP3 OH273682 5.428 1.434 2.418 0.1074 0.2275 -0.3736 5703TIP3 H173683 5.452 1.391 2.500 2.7225 1.1960 -0.5042 5703TIP3 H273684 5.495 1.405 2.356 -0.2239 1.5962 -1.4220 5704TIP3 OH273685 6.201 5.494 10.046 0.2966 -0.4556 -0.1664 5704TIP3 H173686 6.169 5.444 10.120 0.3480 -1.5371 -0.8458 5704TIP3 H273687 6.124 5.508 9.991 0.6768 -1.9597 -1.1768 5705TIP3 OH273688 10.720 0.198 11.223 0.4048 -0.0653 0.3394 5705TIP3 H173689 10.807 0.222 11.193 0.4590 -0.7519 -0.0936 5705TIP3 H273690 10.730 0.108 11.255 0.1096 0.2749 1.4202 5706TIP3 OH273691 0.726 9.964 13.042 0.4209 0.0759 -0.2380 5706TIP3 H173692 0.777 9.887 13.066 0.8696 -0.1936 -1.9392 5706TIP3 H273693 0.702 10.004 13.126 0.6729 -1.5766 0.6650 5707TIP3 OH273694 2.376 5.751 12.454 -0.0138 -0.0918 0.0723 5707TIP3 H173695 2.303 5.690 12.461 0.4725 -0.7934 -0.7001 5707TIP3 H273696 2.408 5.761 12.544 -0.9119 0.0555 0.3830 5708TIP3 OH273697 7.766 3.032 1.610 0.1495 -0.0141 -0.1915 5708TIP3 H173698 7.781 2.939 1.628 0.0630 -0.2129 -1.1173 5708TIP3 H273699 7.791 3.076 1.692 -1.6745 -0.9921 0.9587 5709TIP3 OH273700 0.422 1.983 12.426 -0.5855 -0.1462 -0.0692 5709TIP3 H173701 0.347 2.035 12.455 0.1535 -0.5855 3.0602 5709TIP3 H273702 0.496 2.043 12.431 -0.2207 -0.6255 0.3928 5710TIP3 OH273703 9.784 7.554 1.012 -0.1594 0.0863 -0.3621 5710TIP3 H173704 9.713 7.606 1.050 0.1089 0.1255 0.0905 5710TIP3 H273705 9.743 7.472 0.987 -0.4733 0.3078 -0.5837 5711TIP3 OH273706 2.552 4.890 4.077 -0.7995 -1.0610 -0.3056 5711TIP3 H173707 2.572 4.944 4.154 -0.6457 -1.1979 -0.2473 5711TIP3 H273708 2.580 4.802 4.102 -0.9740 -1.1518 -0.4310 5712TIP3 OH273709 3.267 6.128 11.701 -0.5251 -0.0566 -0.3274 5712TIP3 H173710 3.318 6.184 11.643 -1.2432 2.0546 0.9715 5712TIP3 H273711 3.303 6.040 11.687 1.3526 0.8537 -1.6974 5713TIP3 OH273712 1.747 0.718 11.230 0.4489 0.4485 -0.1510 5713TIP3 H173713 1.767 0.800 11.185 -0.8098 0.0226 -1.5881 5713TIP3 H273714 1.679 0.678 11.176 1.1289 -1.6146 0.4361 5714TIP3 OH273715 10.052 5.510 9.390 0.7936 0.0747 0.5368 5714TIP3 H173716 10.048 5.574 9.319 0.5927 -2.9218 -2.4192 5714TIP3 H273717 10.126 5.453 9.367 -0.6125 -2.3151 1.4677 5715TIP3 OH273718 8.298 9.298 10.462 0.7313 0.0776 -0.5619 5715TIP3 H173719 8.245 9.219 10.460 2.5427 -1.2165 -0.3013 5715TIP3 H273720 8.339 9.298 10.548 -0.0178 1.8859 -0.1632 5716TIP3 OH273721 3.754 5.444 0.694 0.2691 0.0262 0.0864 5716TIP3 H173722 3.763 5.422 0.601 -0.2263 -2.4504 0.5533 5716TIP3 H273723 3.661 5.460 0.706 0.4566 1.2283 0.0040 5717TIP3 OH273724 5.154 7.935 4.058 0.1386 -0.3616 -0.5262 5717TIP3 H173725 5.122 8.005 4.002 0.6212 -0.2043 -0.6101 5717TIP3 H273726 5.162 7.975 4.145 0.9420 -0.1550 -0.6894 5718TIP3 OH273727 1.370 6.033 12.553 -0.0119 -0.0732 -0.6621 5718TIP3 H173728 1.291 6.017 12.605 -0.3020 -0.9230 -1.3239 5718TIP3 H273729 1.344 6.009 12.464 0.9014 -0.0512 -0.9424 5719TIP3 OH273730 6.692 6.396 9.088 0.1005 -0.9258 0.5639 5719TIP3 H173731 6.664 6.306 9.073 1.1808 -1.0010 -1.3781 5719TIP3 H273732 6.785 6.389 9.108 0.5031 -0.1899 -0.9016 5720TIP3 OH273733 10.982 6.052 3.843 -0.0615 0.3764 -0.2182 5720TIP3 H173734 11.055 6.089 3.792 1.1632 -1.3621 0.1887 5720TIP3 H273735 10.960 5.971 3.798 -0.1954 -0.2598 0.9569 5721TIP3 OH273736 2.636 7.533 9.371 0.1293 -0.3958 -0.6482 5721TIP3 H173737 2.689 7.522 9.450 -0.4492 1.4105 0.0512 5721TIP3 H273738 2.696 7.573 9.308 0.1155 -0.1208 -0.4909 5722TIP3 OH273739 5.452 1.157 12.207 0.3228 0.4498 -0.6613 5722TIP3 H173740 5.468 1.251 12.215 -1.4705 0.7304 -0.0400 5722TIP3 H273741 5.372 1.150 12.156 0.5316 -0.7633 -0.8654 5723TIP3 OH273742 10.634 0.846 11.414 0.5198 0.2886 -0.5006 5723TIP3 H173743 10.650 0.850 11.509 -1.3771 0.0279 -0.1278 5723TIP3 H273744 10.560 0.905 11.400 0.6180 0.1304 -1.7877 5724TIP3 OH273745 10.536 6.465 8.873 0.1711 0.3082 -0.1873 5724TIP3 H173746 10.588 6.496 8.947 0.7109 0.1495 -0.4951 5724TIP3 H273747 10.578 6.384 8.846 -1.5746 -1.0570 0.9685 5725TIP3 OH273748 0.411 1.013 13.235 0.1448 0.3991 -0.5759 5725TIP3 H173749 0.316 1.005 13.243 0.3262 0.4092 2.8528 5725TIP3 H273750 0.423 1.098 13.192 -1.3925 0.5912 -0.7077 5726TIP3 OH273751 10.702 7.937 8.687 0.1438 -0.4295 0.0776 5726TIP3 H173752 10.677 7.865 8.745 0.3131 -0.6028 -0.0638 5726TIP3 H273753 10.643 7.929 8.612 -0.0738 -0.2061 0.2246 5727TIP3 OH273754 0.897 6.489 8.390 -0.2983 -0.5653 -0.7331 5727TIP3 H173755 0.993 6.489 8.387 -0.2417 -0.9214 0.4820 5727TIP3 H273756 0.872 6.404 8.357 -0.1841 -0.5465 -0.8694 5728TIP3 OH273757 1.067 3.238 0.491 -0.4316 0.3437 -0.1963 5728TIP3 H173758 1.016 3.318 0.505 -0.3297 0.3235 0.2919 5728TIP3 H273759 1.073 3.197 0.577 -0.2659 -0.0640 -0.3951 5729TIP3 OH273760 11.433 8.106 2.135 -0.6616 -0.5422 0.0249 5729TIP3 H173761 11.481 8.028 2.161 -1.5277 -0.3603 2.4337 5729TIP3 H273762 11.341 8.084 2.152 -0.9252 0.9301 0.6734 5730TIP3 OH273763 2.091 8.760 10.147 -0.2740 -0.0755 -0.5143 5730TIP3 H173764 2.088 8.683 10.205 0.7468 0.0418 -0.2830 5730TIP3 H273765 2.123 8.726 10.063 1.1488 0.2330 -0.1277 5731TIP3 OH273766 1.345 11.303 11.137 -0.0589 0.4905 -0.2170 5731TIP3 H173767 1.415 11.277 11.077 -0.2742 -2.4619 0.6456 5731TIP3 H273768 1.385 11.370 11.193 1.8323 -0.4672 -0.3338 5732TIP3 OH273769 3.772 6.193 9.519 -0.2454 -0.2457 -0.4163 5732TIP3 H173770 3.741 6.260 9.458 1.3346 0.6163 -0.3359 5732TIP3 H273771 3.695 6.141 9.539 -1.4571 1.3373 -0.7602 5733TIP3 OH273772 0.558 11.201 11.525 0.2566 0.3241 0.0973 5733TIP3 H173773 0.586 11.114 11.498 1.3630 1.1955 -1.7135 5733TIP3 H273774 0.470 11.188 11.560 1.2946 -1.8468 2.1173 5734TIP3 OH273775 7.828 9.708 3.580 -0.4774 -0.1174 -0.4033 5734TIP3 H173776 7.772 9.731 3.506 -1.1162 -1.2930 -0.3089 5734TIP3 H273777 7.889 9.643 3.545 -0.6820 -0.5621 0.0469 5735TIP3 OH273778 11.426 10.410 10.816 -0.2435 -0.0240 0.1095 5735TIP3 H173779 11.478 10.349 10.868 -0.2940 0.4459 0.7176 5735TIP3 H273780 11.357 10.440 10.875 0.7977 1.9598 0.4259 5736TIP3 OH273781 2.238 4.787 12.330 0.0913 0.1120 -0.1982 5736TIP3 H173782 2.214 4.799 12.238 -1.0892 -0.6987 -0.0061 5736TIP3 H273783 2.334 4.794 12.330 0.3322 -1.9383 -1.8536 5737TIP3 OH273784 5.844 9.709 10.195 -0.0122 0.1733 -0.5084 5737TIP3 H173785 5.765 9.762 10.207 -0.5386 -0.0632 -2.5995 5737TIP3 H273786 5.813 9.631 10.148 1.8297 1.3957 -4.0816 5738TIP3 OH273787 8.898 10.740 12.313 -0.0012 0.0266 0.2142 5738TIP3 H173788 8.916 10.822 12.358 0.8761 0.7035 -1.2867 5738TIP3 H273789 8.839 10.692 12.372 -0.9527 1.9430 0.8802 5739TIP3 OH273790 3.663 11.473 13.485 -0.4138 -0.3285 -0.2636 5739TIP3 H173791 3.662 11.490 13.390 -2.4105 -0.8663 -0.3935 5739TIP3 H273792 3.739 11.417 13.499 1.0302 1.3023 -1.2241 5740TIP3 OH273793 9.052 5.121 10.677 -0.3111 0.2254 0.1947 5740TIP3 H173794 9.021 5.059 10.611 3.0894 -1.6482 0.1025 5740TIP3 H273795 9.044 5.074 10.760 3.8287 -1.3565 -0.0405 5741TIP3 OH273796 10.534 5.175 11.544 0.3600 -0.8066 0.4044 5741TIP3 H173797 10.488 5.150 11.624 0.7621 1.2172 1.3174 5741TIP3 H273798 10.591 5.101 11.526 2.8522 -0.0174 3.9952 5742TIP3 OH273799 10.887 5.733 10.117 -0.3489 -0.0787 0.0564 5742TIP3 H173800 10.795 5.715 10.138 -0.3124 0.4786 0.7670 5742TIP3 H273801 10.926 5.757 10.201 -0.0102 1.5448 -0.5199 5743TIP3 OH273802 2.254 1.690 10.468 0.0809 -0.4768 -0.5363 5743TIP3 H173803 2.341 1.650 10.469 1.2809 1.8713 -1.9945 5743TIP3 H273804 2.211 1.653 10.391 0.4879 -0.3544 -0.8283 5744TIP3 OH273805 4.333 6.449 0.169 0.2334 -0.0592 -0.1348 5744TIP3 H173806 4.283 6.433 0.249 1.9242 1.4213 1.2968 5744TIP3 H273807 4.409 6.391 0.177 0.4572 0.1659 -0.6289 5745TIP3 OH273808 7.019 5.433 0.911 -0.1703 0.0994 0.3605 5745TIP3 H173809 7.049 5.349 0.875 -0.7381 -0.0656 0.2688 5745TIP3 H273810 7.084 5.454 0.978 -0.5672 -0.9120 1.0807 5746TIP3 OH273811 7.339 6.298 9.309 -0.1093 -0.4085 -0.4689 5746TIP3 H173812 7.255 6.278 9.268 -0.8063 0.0548 0.6768 5746TIP3 H273813 7.358 6.222 9.365 0.1603 -0.4411 -0.6004 5747TIP3 OH273814 1.057 3.336 2.750 0.2935 -0.3246 0.3412 5747TIP3 H173815 1.052 3.331 2.655 0.6517 -1.1700 0.3608 5747TIP3 H273816 0.978 3.290 2.781 -0.5459 1.1208 0.4554 5748TIP3 OH273817 5.999 11.469 1.100 -0.7230 -0.0493 -0.0945 5748TIP3 H173818 6.053 11.442 1.175 -1.3114 1.2564 0.8286 5748TIP3 H273819 5.951 11.545 1.131 -1.1257 0.4099 -1.7598 5749TIP3 OH273820 0.337 8.380 13.241 -0.3694 0.1368 0.5141 5749TIP3 H173821 0.269 8.386 13.174 -0.7462 -0.2669 0.8550 5749TIP3 H273822 0.312 8.447 13.305 -0.1927 0.2940 0.4209 5750TIP3 OH273823 9.630 4.392 10.147 0.9533 -0.2974 -0.3517 5750TIP3 H173824 9.546 4.429 10.173 0.6594 0.1937 -1.9051 5750TIP3 H273825 9.655 4.335 10.220 0.1086 0.8637 0.8945 5751TIP3 OH273826 8.568 11.298 11.989 0.5347 0.5148 0.5700 5751TIP3 H173827 8.534 11.209 11.998 0.3458 0.4987 -0.2114 5751TIP3 H273828 8.519 11.350 12.053 -0.6013 0.4001 -0.1880 5752TIP3 OH273829 8.498 1.209 9.685 -0.4106 -0.0398 -1.0213 5752TIP3 H173830 8.446 1.273 9.637 0.1931 1.9066 0.7924 5752TIP3 H273831 8.465 1.212 9.774 0.4007 -1.4630 -0.6312 5753TIP3 OH273832 2.381 3.351 12.159 -0.5318 0.1597 0.2967 5753TIP3 H173833 2.356 3.405 12.233 0.0139 0.6584 0.1225 5753TIP3 H273834 2.465 3.313 12.183 -0.0784 0.7668 -0.2815 5754TIP3 OH273835 11.485 11.118 9.206 -0.0938 -0.2745 -0.0248 5754TIP3 H173836 11.528 11.083 9.128 1.3523 1.9814 -0.3061 5754TIP3 H273837 11.499 11.212 9.202 -1.6028 0.1105 2.0247 5755TIP3 OH273838 4.468 7.008 8.615 -0.6660 0.3862 -0.3838 5755TIP3 H173839 4.484 7.006 8.709 -1.5433 0.2776 -0.2274 5755TIP3 H273840 4.552 7.034 8.577 -0.7144 2.1055 0.5494 5756TIP3 OH273841 5.487 4.656 12.208 0.3328 -0.3667 0.2578 5756TIP3 H173842 5.554 4.624 12.148 0.5549 1.3422 -0.4378 5756TIP3 H273843 5.530 4.725 12.258 -1.0293 1.1788 -0.6149 5757TIP3 OH273844 4.043 7.929 10.632 -0.2697 0.2689 -0.4297 5757TIP3 H173845 4.051 8.024 10.630 -0.3573 0.2625 -1.1696 5757TIP3 H273846 3.985 7.912 10.706 0.0219 0.7663 -0.0798 5758TIP3 OH273847 1.877 7.674 10.197 -0.0505 -0.4059 0.4494 5758TIP3 H173848 1.855 7.630 10.115 2.3643 -0.1674 -0.3934 5758TIP3 H273849 1.857 7.766 10.182 -0.5845 -0.5082 0.5138 5759TIP3 OH273850 6.027 5.553 10.451 -0.0054 0.1534 0.4501 5759TIP3 H173851 6.068 5.639 10.439 0.3464 0.0648 0.9836 5759TIP3 H273852 6.023 5.542 10.546 -0.0960 -0.3985 0.3863 5760TIP3 OH273853 8.622 0.645 9.167 0.0598 0.2980 -0.3001 5760TIP3 H173854 8.634 0.564 9.217 -0.2040 0.8850 0.7469 5760TIP3 H273855 8.590 0.616 9.082 -0.8545 -0.6703 0.3466 5761TIP3 OH273856 8.748 10.752 11.204 -0.3667 0.1432 0.1978 5761TIP3 H173857 8.756 10.699 11.283 0.4397 0.5977 0.4204 5761TIP3 H273858 8.837 10.759 11.170 -0.3128 2.1013 0.6528 5762TIP3 OH273859 10.174 6.665 10.761 -0.3895 -0.2605 -0.0005 5762TIP3 H173860 10.179 6.695 10.852 -1.6247 0.6123 -0.1843 5762TIP3 H273861 10.081 6.645 10.748 -0.4145 0.6430 -1.3666 5763TIP3 OH273862 3.890 7.936 2.104 0.2805 0.1387 -0.5339 5763TIP3 H173863 3.797 7.952 2.118 0.4297 1.0127 -0.4721 5763TIP3 H273864 3.894 7.849 2.064 -0.4904 -0.3032 0.3202 5764TIP3 OH273865 10.882 9.128 12.224 0.1597 -0.3130 0.3321 5764TIP3 H173866 10.921 9.049 12.186 -0.1586 -0.5086 0.3998 5764TIP3 H273867 10.871 9.107 12.317 -0.4987 -0.4297 0.2337 5765TIP3 OH273868 4.775 2.382 10.878 0.4244 -0.1804 -0.3348 5765TIP3 H173869 4.868 2.400 10.892 0.3784 0.4437 -0.7878 5765TIP3 H273870 4.751 2.322 10.949 1.8592 -2.7480 -1.8542 5766TIP3 OH273871 2.086 5.946 10.744 0.3005 0.0336 -0.4553 5766TIP3 H173872 2.118 5.858 10.764 -1.6947 -0.7134 -0.3906 5766TIP3 H273873 2.159 6.004 10.769 1.4997 -1.5507 -0.1336 5767TIP3 OH273874 6.099 3.002 3.147 -0.1671 0.1536 -0.1937 5767TIP3 H173875 6.125 2.929 3.091 1.3797 2.1651 -2.2714 5767TIP3 H273876 6.171 3.065 3.140 -2.2177 2.6860 0.0042 5768TIP3 OH273877 1.948 11.198 10.672 -0.1783 -0.5646 0.3721 5768TIP3 H173878 1.852 11.201 10.668 -0.2675 -2.0186 0.7649 5768TIP3 H273879 1.977 11.245 10.594 -1.1933 0.2487 0.4652 5769TIP3 OH273880 11.198 2.604 10.835 0.1945 0.4244 -0.0420 5769TIP3 H173881 11.290 2.605 10.810 0.2898 2.4093 0.1934 5769TIP3 H273882 11.191 2.538 10.904 1.1320 -0.7358 -1.0111 5770TIP3 OH273883 7.969 1.543 10.477 -0.0796 0.3548 -0.0465 5770TIP3 H173884 7.965 1.637 10.499 -1.5739 0.7210 -1.6074 5770TIP3 H273885 8.034 1.537 10.408 -1.1249 0.5385 -1.0777 5771TIP3 OH273886 7.203 10.523 9.358 0.3469 0.7738 -0.2009 5771TIP3 H173887 7.261 10.551 9.288 2.1190 -0.7496 0.5774 5771TIP3 H273888 7.126 10.487 9.314 1.8235 -1.0256 -1.4638 5772TIP3 OH273889 4.360 1.901 9.241 -0.3723 0.0392 -0.5495 5772TIP3 H173890 4.358 1.891 9.337 0.9957 -1.3797 -0.6357 5772TIP3 H273891 4.278 1.946 9.221 -0.3396 1.0828 1.3540 5773TIP3 OH273892 3.950 5.883 11.843 0.8982 -0.2890 -0.3661 5773TIP3 H173893 3.945 5.847 11.755 1.1794 -1.3656 0.0436 5773TIP3 H273894 4.037 5.924 11.847 0.8996 -0.2711 -0.5710 5774TIP3 OH273895 6.463 4.765 3.317 0.2750 0.3064 0.2402 5774TIP3 H173896 6.392 4.799 3.370 0.4026 -1.3960 1.6072 5774TIP3 H273897 6.526 4.731 3.381 1.5291 0.2662 -0.9699 5775TIP3 OH273898 4.106 9.067 11.897 -0.1506 -0.6986 0.6332 5775TIP3 H173899 4.036 9.005 11.879 -0.0107 -0.5298 -0.5908 5775TIP3 H273900 4.063 9.140 11.940 -0.2920 -1.6824 2.2498 5776TIP3 OH273901 5.771 8.046 2.543 -0.1978 -0.5002 -0.3047 5776TIP3 H173902 5.758 7.954 2.521 -0.1883 -0.9218 1.2957 5776TIP3 H273903 5.866 8.057 2.548 0.0277 0.5321 -3.9078 5777TIP3 OH273904 1.912 1.562 1.778 0.7112 0.1605 0.0056 5777TIP3 H173905 1.866 1.500 1.834 0.0497 0.5199 -0.1310 5777TIP3 H273906 2.004 1.550 1.800 0.7940 -2.1504 -1.2967 5778TIP3 OH273907 6.884 9.341 12.116 0.2516 0.0767 0.0045 5778TIP3 H173908 6.862 9.428 12.084 1.9846 1.3844 2.0381 5778TIP3 H273909 6.903 9.290 12.037 -1.7494 1.2009 -1.2839 5779TIP3 OH273910 4.936 9.836 12.617 0.7185 0.0773 -0.2117 5779TIP3 H173911 4.948 9.870 12.529 1.0886 -0.0694 -0.2201 5779TIP3 H273912 4.864 9.773 12.609 1.1435 -0.3753 -0.5281 5780TIP3 OH273913 1.325 9.124 12.757 0.1732 0.3602 -0.1374 5780TIP3 H173914 1.241 9.098 12.718 0.9692 -0.2552 -1.5277 5780TIP3 H273915 1.385 9.132 12.682 1.4879 0.2622 0.8627 5781TIP3 OH273916 2.496 8.695 10.995 0.9013 -0.0826 0.1653 5781TIP3 H173917 2.532 8.779 11.025 2.3213 -0.0026 -1.5857 5781TIP3 H273918 2.449 8.661 11.071 0.4454 2.1895 1.0046 5782TIP3 OH273919 4.054 8.667 9.939 0.1189 0.0432 -0.0616 5782TIP3 H173920 3.968 8.627 9.933 -1.4276 2.7290 1.9277 5782TIP3 H273921 4.104 8.608 9.995 -0.6693 -1.1536 -0.5909 5783TIP3 OH273922 0.710 4.366 1.424 0.6046 0.5156 -0.3739 5783TIP3 H173923 0.671 4.408 1.347 -1.0147 -0.0493 0.0973 5783TIP3 H273924 0.738 4.439 1.479 -0.0330 0.9607 -0.6256 5784TIP3 OH273925 1.698 6.414 13.547 -0.0663 0.3926 0.1909 5784TIP3 H173926 1.782 6.372 13.565 -0.7663 -1.1523 -0.0183 5784TIP3 H273927 1.674 6.456 13.630 1.1159 1.2590 0.1177 5785TIP3 OH273928 5.028 8.055 10.303 -0.1640 0.4124 0.4500 5785TIP3 H173929 5.112 8.099 10.312 1.3438 -2.1464 -0.2127 5785TIP3 H273930 5.049 7.969 10.266 -2.9375 -0.8164 1.4200 5786TIP3 OH273931 3.284 10.331 2.789 -0.1287 0.4142 -0.2337 5786TIP3 H173932 3.208 10.280 2.817 -0.3310 1.5167 1.3801 5786TIP3 H273933 3.331 10.350 2.871 1.5370 0.3121 -1.1253 5787TIP3 OH273934 4.075 5.386 8.736 -0.0777 -0.4602 -0.2331 5787TIP3 H173935 3.995 5.337 8.716 1.3803 -2.8942 -0.5433 5787TIP3 H273936 4.067 5.409 8.828 -2.1082 1.4369 -0.7908 5788TIP3 OH273937 9.752 5.334 1.485 -0.5183 -0.7418 0.0884 5788TIP3 H173938 9.837 5.337 1.440 -0.8740 1.5865 -0.5732 5788TIP3 H273939 9.774 5.309 1.575 0.8279 -0.6819 -0.1966 5789TIP3 OH273940 4.356 7.667 9.461 0.1202 0.3920 0.1198 5789TIP3 H173941 4.403 7.750 9.458 0.2743 0.2906 -1.3952 5789TIP3 H273942 4.322 7.660 9.550 1.8778 1.0753 0.8703 5790TIP3 OH273943 10.076 4.808 11.348 0.0317 0.2234 -0.1060 5790TIP3 H173944 9.999 4.833 11.296 -1.5138 -0.2683 1.7914 5790TIP3 H273945 10.129 4.887 11.351 -1.0358 0.9845 -0.4380 5791TIP3 OH273946 5.671 7.874 9.576 -0.3115 -0.5576 -0.2265 5791TIP3 H173947 5.590 7.831 9.551 -0.0327 -0.6312 -1.0163 5791TIP3 H273948 5.675 7.952 9.521 0.0263 -0.4148 -0.0049 5792TIP3 OH273949 3.650 5.014 9.888 -0.0503 0.4754 -0.1858 5792TIP3 H173950 3.743 5.001 9.910 -0.3092 -0.7498 0.2878 5792TIP3 H273951 3.646 5.004 9.793 0.2418 0.0271 -0.1572 5793TIP3 OH273952 1.068 7.614 12.782 -0.1992 0.2085 -0.1685 5793TIP3 H173953 1.089 7.521 12.783 -2.0408 -0.2635 1.4038 5793TIP3 H273954 1.005 7.624 12.711 0.6519 0.4538 -0.9081 5794TIP3 OH273955 9.235 7.166 11.382 0.0115 0.1152 -0.0464 5794TIP3 H173956 9.143 7.144 11.366 -0.0805 0.5466 -0.1041 5794TIP3 H273957 9.232 7.235 11.448 0.2235 1.2761 -1.2180 5795TIP3 OH273958 2.190 6.725 13.404 -0.4764 0.0501 0.0927 5795TIP3 H173959 2.122 6.659 13.420 0.4554 -1.7528 -2.7454 5795TIP3 H273960 2.263 6.699 13.460 -0.7058 -0.3405 0.2140 5796TIP3 OH273961 9.124 9.821 13.027 0.2393 -0.5935 -0.4310 5796TIP3 H173962 9.216 9.846 13.033 0.2858 -0.7366 -0.5433 5796TIP3 H273963 9.082 9.895 12.984 0.3615 -0.6752 -0.6876 5797TIP3 OH273964 10.502 2.242 11.605 -0.1973 0.2403 -0.0121 5797TIP3 H173965 10.461 2.169 11.652 -0.6876 0.9637 0.7188 5797TIP3 H273966 10.430 2.280 11.553 -0.3418 1.1845 0.8570 5798TIP3 OH273967 5.393 9.110 8.757 0.1279 0.0417 0.5474 5798TIP3 H173968 5.379 9.153 8.673 -0.8880 -1.0743 0.1153 5798TIP3 H273969 5.409 9.182 8.818 -0.8940 0.9962 -0.2619 5799TIP3 OH273970 6.492 1.629 2.703 -0.3612 0.2683 0.1306 5799TIP3 H173971 6.531 1.708 2.741 0.0472 0.0060 0.2659 5799TIP3 H273972 6.487 1.568 2.776 1.3928 -0.6089 -0.4247 5800TIP3 OH273973 6.057 8.033 10.454 0.3028 0.0996 0.2313 5800TIP3 H173974 6.057 8.044 10.550 0.4585 -2.1695 0.5573 5800TIP3 H273975 6.142 8.068 10.426 -0.1892 1.7873 0.7512 5801TIP3 OH273976 4.193 6.182 12.439 0.0479 0.0920 -0.3365 5801TIP3 H173977 4.148 6.142 12.364 -0.5747 -0.0008 0.0781 5801TIP3 H273978 4.284 6.190 12.411 0.0010 -0.7809 -0.7697 5802TIP3 OH273979 2.486 6.669 10.336 0.1896 0.2822 -0.2233 5802TIP3 H173980 2.395 6.650 10.361 0.3637 -1.6165 -0.8591 5802TIP3 H273981 2.533 6.587 10.352 1.6759 1.0393 -0.5081 5803TIP3 OH273982 1.948 5.747 11.864 0.5667 0.5586 -0.3013 5803TIP3 H173983 1.999 5.828 11.856 1.0410 0.2142 -0.8348 5803TIP3 H273984 1.977 5.708 11.947 0.1833 1.0369 0.0614 5804TIP3 OH273985 8.785 5.331 12.143 -0.3994 0.3735 0.0085 5804TIP3 H173986 8.763 5.410 12.192 -4.5584 -0.7669 0.3017 5804TIP3 H273987 8.759 5.351 12.053 1.6776 0.3679 -0.6621 5805TIP3 OH273988 9.201 6.509 2.372 -0.0805 0.1576 0.2834 5805TIP3 H173989 9.284 6.462 2.377 -0.3760 -0.4086 -0.0754 5805TIP3 H273990 9.159 6.493 2.457 -0.2759 -0.4116 0.0823 5806TIP3 OH273991 8.720 0.875 10.386 -0.6268 -0.1151 -0.4068 5806TIP3 H173992 8.647 0.813 10.392 -0.7192 0.1026 1.7256 5806TIP3 H273993 8.680 0.958 10.360 -1.2868 0.1342 1.2663 5807TIP3 OH273994 5.154 3.247 0.492 -0.1516 0.0132 -0.5189 5807TIP3 H173995 5.230 3.189 0.503 -0.1638 0.2751 1.3842 5807TIP3 H273996 5.175 3.324 0.545 -1.2899 0.5622 -0.8333 5808TIP3 OH273997 9.513 5.590 1.463 0.1449 0.3429 0.7482 5808TIP3 H173998 9.529 5.632 1.548 0.3883 0.4232 0.6645 5808TIP3 H273999 9.597 5.550 1.441 0.1860 0.6311 0.3750 5809TIP3 OH274000 3.894 1.603 9.796 -0.0991 -0.5892 -0.1940 5809TIP3 H174001 3.915 1.567 9.710 0.7473 0.8395 -0.6316 5809TIP3 H274002 3.851 1.686 9.777 -0.8326 -0.7425 0.7661 5810TIP3 OH274003 0.289 2.899 10.429 -0.4306 -0.0227 0.2170 5810TIP3 H174004 0.330 2.949 10.499 -0.0226 0.2391 -0.2034 5810TIP3 H274005 0.206 2.868 10.466 -1.0598 1.6131 0.2414 5811TIP3 OH274006 9.693 5.017 0.832 -0.0726 -0.5529 0.5626 5811TIP3 H174007 9.649 5.084 0.885 -1.4290 -0.3637 -0.7555 5811TIP3 H274008 9.685 5.049 0.742 0.2901 -1.9245 0.0221 5812TIP3 OH274009 8.720 4.681 8.982 -0.1994 0.1181 -0.5141 5812TIP3 H174010 8.748 4.772 8.973 0.4100 -0.0473 -0.3411 5812TIP3 H274011 8.763 4.635 8.910 -0.3963 -0.0595 -0.5210 5813TIP3 OH274012 5.261 2.451 11.417 0.1209 -0.3636 -0.3595 5813TIP3 H174013 5.319 2.527 11.407 -0.7421 0.3453 -0.0211 5813TIP3 H274014 5.183 2.473 11.367 -0.0053 -1.1720 -0.5318 5814TIP3 OH274015 4.615 10.411 12.006 -0.2744 -0.2000 0.3447 5814TIP3 H174016 4.685 10.464 12.045 0.7563 -1.4203 0.2319 5814TIP3 H274017 4.550 10.475 11.977 0.6700 0.9648 0.6955 5815TIP3 OH274018 7.447 6.862 8.970 -0.1434 0.8759 0.6350 5815TIP3 H174019 7.410 6.894 8.888 -1.6540 0.5740 1.1668 5815TIP3 H274020 7.405 6.777 8.983 -0.5502 1.2647 2.0983 5816TIP3 OH274021 6.313 3.653 10.949 -0.1047 -0.6000 -0.2770 5816TIP3 H174022 6.353 3.601 11.019 -0.2103 -0.2248 0.0654 5816TIP3 H274023 6.320 3.597 10.871 2.3353 -0.0262 -0.5463 5817TIP3 OH274024 3.133 8.036 7.803 -0.5301 -0.3491 0.2751 5817TIP3 H174025 3.209 7.995 7.761 -1.1643 -0.8227 -0.4526 5817TIP3 H274026 3.152 8.129 7.800 -0.7312 -0.3153 -1.5295 5818TIP3 OH274027 1.907 6.917 2.040 0.3352 0.2234 -0.7073 5818TIP3 H174028 1.858 6.886 1.964 0.1382 1.2911 -1.0180 5818TIP3 H274029 1.841 6.954 2.098 0.3871 -1.2412 0.3424 5819TIP3 OH274030 2.652 8.853 2.934 -0.2945 0.5667 0.0805 5819TIP3 H174031 2.588 8.860 3.005 -0.8294 -1.6423 -0.1230 5819TIP3 H274032 2.706 8.778 2.958 0.8389 1.0728 -0.8367 5820TIP3 OH274033 8.662 9.070 12.372 -0.4442 -0.3527 -0.1213 5820TIP3 H174034 8.629 9.080 12.283 -1.6847 -1.2846 0.1975 5820TIP3 H274035 8.706 8.985 12.372 -0.2132 -0.2355 0.0915 5821TIP3 OH274036 3.801 10.874 10.145 0.1692 -0.2900 0.2096 5821TIP3 H174037 3.761 10.790 10.168 0.1565 -0.2568 0.3070 5821TIP3 H274038 3.877 10.850 10.092 0.1519 -0.3629 0.2169 5822TIP3 OH274039 2.133 7.408 9.201 -0.4379 -0.3336 0.0871 5822TIP3 H174040 2.211 7.373 9.244 0.4122 -0.4336 -1.4975 5822TIP3 H274041 2.166 7.470 9.137 -1.7585 0.7892 0.4425 5823TIP3 OH274042 2.458 7.148 10.695 0.8898 0.2405 -0.4711 5823TIP3 H174043 2.504 7.089 10.636 -0.4399 -1.1523 -0.1963 5823TIP3 H274044 2.445 7.096 10.775 0.9673 1.4249 0.3421 5824TIP3 OH274045 4.321 3.352 9.348 -0.0547 0.0259 -0.3484 5824TIP3 H174046 4.370 3.416 9.400 -0.4835 1.1136 -1.2456 5824TIP3 H274047 4.346 3.370 9.258 -3.0687 1.5837 -1.0154 5825TIP3 OH274048 8.009 7.593 10.678 0.1696 -0.1271 0.1965 5825TIP3 H174049 7.955 7.605 10.600 0.2847 0.8229 0.2487 5825TIP3 H274050 8.095 7.567 10.643 1.8459 5.1476 -0.5291 5826TIP3 OH274051 10.813 9.864 11.251 -0.0220 -0.1095 0.3853 5826TIP3 H174052 10.902 9.859 11.216 -0.8274 -0.6306 -1.7747 5826TIP3 H274053 10.823 9.901 11.339 2.1419 1.5527 -0.4796 5827TIP3 OH274054 3.205 11.113 8.445 0.3025 -0.4801 -0.5590 5827TIP3 H174055 3.193 11.059 8.367 -2.5033 -0.0076 -0.5463 5827TIP3 H274056 3.149 11.072 8.511 -0.0865 1.1148 0.1473 5828TIP3 OH274057 1.379 0.457 1.119 0.2178 0.3404 -0.6055 5828TIP3 H174058 1.362 0.388 1.054 -0.3852 0.1488 -0.2533 5828TIP3 H274059 1.303 0.454 1.177 1.2497 -0.2641 0.7848 5829TIP3 OH274060 4.125 2.544 10.730 0.8956 0.1668 -0.4524 5829TIP3 H174061 4.193 2.487 10.766 -0.2194 -0.3481 0.9533 5829TIP3 H274062 4.167 2.629 10.722 0.6491 1.1513 4.9365 5830TIP3 OH274063 8.305 8.337 10.950 0.4909 -0.0768 0.1070 5830TIP3 H174064 8.244 8.365 10.882 0.1902 -0.3829 0.2479 5830TIP3 H274065 8.273 8.377 11.030 0.8863 0.3412 0.0634 5831TIP3 OH274066 8.460 10.386 10.507 0.1920 0.9099 0.0648 5831TIP3 H174067 8.541 10.425 10.473 0.1874 0.1552 -0.8615 5831TIP3 H274068 8.405 10.374 10.430 -0.0971 -0.2092 0.4308 5832TIP3 OH274069 8.640 6.793 9.212 -0.5262 0.1072 0.0503 5832TIP3 H174070 8.630 6.697 9.211 -0.9231 0.1198 -2.4725 5832TIP3 H274071 8.703 6.811 9.142 -0.5622 1.7200 0.4056 5833TIP3 OH274072 4.486 1.914 12.596 -0.1098 0.3262 -0.1263 5833TIP3 H174073 4.525 1.961 12.522 -0.5651 -0.3739 -0.8213 5833TIP3 H274074 4.531 1.829 12.598 -1.7862 -0.6338 -1.1583 5834TIP3 OH274075 1.749 8.684 12.365 0.1636 -0.7816 0.4074 5834TIP3 H174076 1.677 8.716 12.420 -0.2938 -1.8233 0.4450 5834TIP3 H274077 1.726 8.593 12.346 0.7911 -0.7189 -0.7329 5835TIP3 OH274078 3.050 3.817 0.284 0.2395 0.1402 -1.0805 5835TIP3 H174079 3.004 3.744 0.243 1.0454 0.4387 -2.6028 5835TIP3 H274080 2.986 3.856 0.344 -1.1249 -0.1158 -2.3294 5836TIP3 OH274081 6.451 0.346 9.824 -0.3287 -0.7306 -0.1605 5836TIP3 H174082 6.387 0.396 9.773 1.0890 0.9087 -0.4368 5836TIP3 H274083 6.447 0.384 9.912 -1.1041 -1.9700 0.3672 5837TIP3 OH274084 1.552 7.454 10.871 0.3778 0.3536 0.2031 5837TIP3 H174085 1.617 7.500 10.924 1.2249 0.4187 -0.8579 5837TIP3 H274086 1.570 7.482 10.781 -0.9410 0.1493 -0.1493 5838TIP3 OH274087 0.603 6.251 11.339 0.0638 -0.1196 0.2201 5838TIP3 H174088 0.638 6.266 11.427 -0.9967 0.1091 0.6325 5838TIP3 H274089 0.531 6.314 11.332 0.6137 0.3873 -1.1087 5839TIP3 OH274090 5.989 6.096 2.973 -0.0680 0.2627 -0.2128 5839TIP3 H174091 5.919 6.041 2.937 -2.2097 1.6579 1.5888 5839TIP3 H274092 6.043 6.035 3.024 -0.3306 -0.7224 -1.0712 5840TIP3 OH274093 2.195 10.297 10.241 -0.3435 -1.0328 -0.4382 5840TIP3 H174094 2.203 10.376 10.189 -0.7476 0.5832 1.8172 5840TIP3 H274095 2.115 10.255 10.209 -1.3590 0.6518 -0.1875 5841TIP3 OH274096 11.045 0.081 13.225 0.4966 0.2799 -0.4342 5841TIP3 H174097 10.967 0.089 13.170 -0.2897 3.1301 0.9080 5841TIP3 H274098 11.101 0.019 13.178 -1.4191 0.2094 -2.8195 5842TIP3 OH274099 10.588 2.704 10.111 -0.7111 0.0665 0.7069 5842TIP3 H174100 10.526 2.701 10.038 1.6962 0.5613 -1.4842 5842TIP3 H274101 10.594 2.613 10.141 -2.0374 -0.0790 0.5931 5843TIP3 OH274102 11.205 6.491 2.985 0.0768 0.4510 0.2026 5843TIP3 H174103 11.210 6.537 2.901 0.9339 -0.3283 -0.1943 5843TIP3 H274104 11.294 6.458 3.000 -0.4067 -0.6946 0.6685 5844TIP3 OH274105 2.497 0.468 12.192 -0.2107 0.3089 -0.0032 5844TIP3 H174106 2.485 0.373 12.197 -0.7791 0.2306 -1.9064 5844TIP3 H274107 2.415 0.500 12.154 0.0239 1.5606 0.4912 5845TIP3 OH274108 10.677 8.907 2.166 -0.3765 0.2275 0.5745 5845TIP3 H174109 10.680 8.825 2.215 0.2947 -0.0166 0.1230 5845TIP3 H274110 10.736 8.965 2.214 1.9403 -0.6468 -1.0769 5846TIP3 OH274111 2.817 10.899 12.468 -0.3597 -0.0585 -0.1081 5846TIP3 H174112 2.748 10.833 12.456 0.7888 -0.8463 -3.7314 5846TIP3 H274113 2.771 10.982 12.466 -1.2731 -0.4776 -4.0901 5847TIP3 OH274114 6.006 10.555 2.416 -0.5876 0.4015 -0.4788 5847TIP3 H174115 6.031 10.467 2.445 -0.1407 0.4248 -0.7808 5847TIP3 H274116 6.071 10.577 2.349 -1.9644 0.0874 -1.9999 5848TIP3 OH274117 5.484 2.368 12.078 0.0094 -0.6303 0.0195 5848TIP3 H174118 5.553 2.369 12.011 1.3233 -2.1216 1.2468 5848TIP3 H274119 5.449 2.457 12.078 1.4110 -0.0297 -1.1866 5849TIP3 OH274120 7.436 6.478 13.057 -0.1512 -0.0792 0.6373 5849TIP3 H174121 7.406 6.470 12.967 -2.7599 1.5066 1.2562 5849TIP3 H274122 7.451 6.388 13.086 -0.5043 -0.6813 -0.9884 5850TIP3 OH274123 7.762 7.571 9.789 0.2837 0.2940 -0.2635 5850TIP3 H174124 7.676 7.559 9.748 -1.6796 -1.4303 3.7933 5850TIP3 H274125 7.742 7.589 9.881 4.3139 -0.0444 0.8649 5851TIP3 OH274126 4.070 7.030 11.559 -0.3604 0.1713 0.3643 5851TIP3 H174127 3.983 7.062 11.536 0.1666 0.2460 -1.6897 5851TIP3 H274128 4.064 6.935 11.547 -0.2246 0.1533 0.4423 5852TIP3 OH274129 6.437 9.248 10.445 0.4536 -0.2837 0.3822 5852TIP3 H174130 6.374 9.280 10.380 -1.1634 -2.6082 0.6546 5852TIP3 H274131 6.501 9.199 10.394 -0.7337 -1.9835 0.4257 5853TIP3 OH274132 2.892 5.503 10.247 0.3364 0.3128 0.3283 5853TIP3 H174133 2.843 5.513 10.329 0.3036 -1.0030 0.4931 5853TIP3 H274134 2.979 5.537 10.267 0.6946 -1.0957 1.3108 5854TIP3 OH274135 7.685 8.063 9.336 0.0342 0.1728 0.1566 5854TIP3 H174136 7.673 8.158 9.325 0.0095 0.1208 -0.3030 5854TIP3 H274137 7.672 8.028 9.248 -0.5170 -0.3209 0.4290 5855TIP3 OH274138 2.548 8.505 0.655 -0.3045 -0.1727 -0.0701 5855TIP3 H174139 2.635 8.534 0.682 -0.1116 -1.7307 1.1521 5855TIP3 H274140 2.498 8.499 0.737 -1.1677 -0.5271 -0.6083 5856TIP3 OH274141 4.581 11.355 10.206 -0.0429 -0.2251 0.1536 5856TIP3 H174142 4.605 11.447 10.217 0.4355 -0.2710 -0.4086 5856TIP3 H274143 4.521 11.337 10.278 0.5528 0.2841 0.7905 5857TIP3 OH274144 0.122 3.399 11.350 0.8605 -0.2480 -0.1470 5857TIP3 H174145 0.086 3.427 11.266 -3.1986 0.2284 1.5150 5857TIP3 H274146 0.130 3.304 11.343 -1.7895 -0.5218 -0.4048 5858TIP3 OH274147 1.564 1.212 10.005 -0.3497 -0.2785 0.2741 5858TIP3 H174148 1.646 1.173 10.036 1.3486 0.5336 -2.8214 5858TIP3 H274149 1.524 1.146 9.949 -1.3415 -0.2978 0.9721 5859TIP3 OH274150 11.298 3.288 9.060 -0.9379 0.1427 0.0430 5859TIP3 H174151 11.260 3.361 9.010 -1.5278 -1.1296 -1.4354 5859TIP3 H274152 11.342 3.234 8.994 1.4690 0.2901 1.3869 5860TIP3 OH274153 3.796 3.235 2.028 0.0770 -0.2695 0.7296 5860TIP3 H174154 3.768 3.319 1.990 -1.0646 -0.6538 0.6729 5860TIP3 H274155 3.846 3.193 1.958 0.7284 0.3897 0.7859 5861TIP3 OH274156 3.873 5.287 10.131 -0.1965 0.1398 0.0743 5861TIP3 H174157 3.879 5.215 10.194 1.8267 0.3925 0.2568 5861TIP3 H274158 3.842 5.361 10.183 1.2698 0.2948 0.7793 5862TIP3 OH274159 5.929 3.118 9.549 0.0535 0.8876 -0.0639 5862TIP3 H174160 5.891 3.169 9.620 -0.4806 -0.4321 0.6415 5862TIP3 H274161 5.903 3.163 9.469 2.4613 3.6476 0.5395 5863TIP3 OH274162 3.543 1.159 9.381 -0.8878 0.0261 0.2790 5863TIP3 H174163 3.584 1.246 9.371 -1.7326 0.4508 0.4422 5863TIP3 H274164 3.602 1.100 9.334 -0.3916 0.7120 0.0119 5864TIP3 OH274165 11.544 10.319 1.072 -0.6266 -0.2809 0.1733 5864TIP3 H174166 11.545 10.347 0.980 0.0015 1.0206 0.5540 5864TIP3 H274167 11.458 10.279 1.084 -1.4793 1.2811 -0.4995 5865TIP3 OH274168 0.700 4.873 10.277 0.0294 -0.4578 0.1574 5865TIP3 H174169 0.610 4.897 10.301 -0.1497 -1.8550 1.0120 5865TIP3 H274170 0.754 4.933 10.328 -0.4188 -0.0580 0.1711 5866TIP3 OH274171 3.418 3.202 0.206 0.2431 -0.1513 -0.1293 5866TIP3 H174172 3.417 3.233 0.297 -1.3345 -0.0750 -0.1429 5866TIP3 H274173 3.466 3.270 0.159 1.7095 -0.5458 0.7438 5867TIP3 OH274174 4.662 0.682 12.008 0.2137 0.0868 0.7484 5867TIP3 H174175 4.578 0.654 11.971 -0.1102 1.7337 0.1521 5867TIP3 H274176 4.728 0.649 11.947 0.1081 -1.8826 1.6169 5868TIP3 OH274177 5.416 7.875 11.648 0.1043 -0.2495 -0.2393 5868TIP3 H174178 5.455 7.854 11.733 0.4832 -0.4697 -0.4674 5868TIP3 H274179 5.330 7.911 11.670 0.7060 0.9176 0.3130 5869TIP3 OH274180 9.383 6.591 8.377 0.4568 0.5382 -0.5272 5869TIP3 H174181 9.473 6.568 8.353 0.8309 2.6639 -1.4246 5869TIP3 H274182 9.339 6.602 8.293 -0.5492 -0.0407 -0.0919 5870TIP3 OH274183 9.835 7.373 12.192 0.0281 -0.6272 -0.2840 5870TIP3 H174184 9.875 7.459 12.174 -1.1109 0.2601 1.1933 5870TIP3 H274185 9.765 7.365 12.127 -0.6106 0.1176 0.2922 5871TIP3 OH274186 10.625 8.964 11.348 -0.0071 -0.1066 -0.6869 5871TIP3 H174187 10.593 9.054 11.349 0.2520 -0.0019 0.9562 5871TIP3 H274188 10.716 8.970 11.379 -0.3246 -1.0167 0.5041 5872TIP3 OH274189 1.456 10.471 13.511 -0.5034 -0.7371 -0.5132 5872TIP3 H174190 1.475 10.385 13.474 -1.4279 -0.6952 -1.1107 5872TIP3 H274191 1.520 10.529 13.470 0.0549 -1.1076 -0.1865 5873TIP3 OH274192 6.016 2.459 13.297 -0.7096 0.1632 0.8407 5873TIP3 H174193 5.975 2.513 13.229 -0.4169 0.0084 0.5375 5873TIP3 H274194 6.056 2.521 13.357 1.3189 0.2749 -0.5491 5874TIP3 OH274195 8.538 9.991 8.704 0.1191 -0.6762 -0.4780 5874TIP3 H174196 8.460 10.018 8.654 0.3470 -2.4702 -1.9159 5874TIP3 H274197 8.612 10.023 8.652 0.3798 0.2707 0.4401 5875TIP3 OH274198 3.993 8.477 9.119 -0.5203 0.5563 -0.1461 5875TIP3 H174199 4.004 8.527 9.038 -0.6823 1.8809 0.6227 5875TIP3 H274200 4.070 8.420 9.123 -0.4176 0.6029 -1.1272 5876TIP3 OH274201 2.512 8.236 12.691 0.5609 -0.3044 -0.2358 5876TIP3 H174202 2.452 8.308 12.671 0.5072 -0.1974 0.3076 5876TIP3 H274203 2.549 8.258 12.776 2.1910 0.1654 -1.0353 5877TIP3 OH274204 3.918 9.360 10.353 0.6651 0.1337 0.0377 5877TIP3 H174205 3.925 9.371 10.448 -0.9029 1.2516 0.0492 5877TIP3 H274206 3.955 9.273 10.337 0.3341 -0.3676 1.7588 5878TIP3 OH274207 4.677 8.374 9.892 0.3442 -0.0389 0.1040 5878TIP3 H174208 4.623 8.335 9.961 1.1790 0.8493 1.2850 5878TIP3 H274209 4.722 8.447 9.934 1.8275 -0.2243 -1.0699 5879TIP3 OH274210 5.097 3.996 11.083 -0.7328 0.6921 -0.0866 5879TIP3 H174211 5.165 4.013 11.018 -0.7780 1.8762 0.1576 5879TIP3 H274212 5.099 3.901 11.095 -0.4916 0.4807 -1.5502 5880TIP3 OH274213 8.533 8.698 12.369 -0.3315 -0.0243 0.3349 5880TIP3 H174214 8.574 8.661 12.290 -0.9310 1.3067 -0.6437 5880TIP3 H274215 8.607 8.725 12.423 0.0923 -1.5620 0.5432 5881TIP3 OH274216 2.177 3.854 9.531 -0.0026 -0.1395 0.8510 5881TIP3 H174217 2.247 3.821 9.588 -1.2948 -3.2929 0.8562 5881TIP3 H274218 2.098 3.849 9.586 -0.6611 0.6545 -0.0016 5882TIP3 OH274219 8.186 1.420 0.593 0.3602 0.0040 -0.1901 5882TIP3 H174220 8.159 1.346 0.539 -1.3716 0.7270 -0.3899 5882TIP3 H274221 8.264 1.389 0.639 1.3228 -0.9503 -2.3514 5883TIP3 OH274222 2.204 11.271 10.773 0.0700 -0.8272 0.1889 5883TIP3 H174223 2.111 11.253 10.761 -0.4540 1.7072 -0.2344 5883TIP3 H274224 2.228 11.226 10.854 -1.5392 -1.3991 0.3709 5884TIP3 OH274225 2.253 3.209 2.435 0.6090 0.2515 0.3032 5884TIP3 H174226 2.258 3.297 2.397 0.3208 -0.4059 -1.3938 5884TIP3 H274227 2.159 3.187 2.433 0.8174 -0.6950 -0.8913 5885TIP3 OH274228 2.563 2.152 11.014 0.0941 0.3186 -0.2732 5885TIP3 H174229 2.617 2.125 10.940 0.4186 0.3839 -0.0644 5885TIP3 H274230 2.600 2.236 11.041 -1.4369 1.4159 -1.4456 5886TIP3 OH274231 4.096 4.092 10.422 -0.2713 0.2625 -0.0240 5886TIP3 H174232 4.062 4.052 10.341 -0.1598 0.4577 -0.1686 5886TIP3 H274233 4.123 4.180 10.395 1.1249 -0.1678 -0.1194 5887TIP3 OH274234 3.592 0.582 12.693 0.0485 -0.3418 -0.1892 5887TIP3 H174235 3.609 0.489 12.681 -1.1435 -0.3324 -2.3995 5887TIP3 H274236 3.565 0.613 12.607 2.1072 2.4557 0.0383 5888TIP3 OH274237 2.274 3.024 10.143 -0.0590 -0.3538 -0.2517 5888TIP3 H174238 2.278 3.098 10.203 0.2580 0.8283 -1.6807 5888TIP3 H274239 2.200 2.972 10.173 0.1661 0.1253 1.2173 5889TIP3 OH274240 3.382 5.438 10.224 0.4194 0.8402 0.2071 5889TIP3 H174241 3.313 5.382 10.259 -0.4941 0.4145 -2.0870 5889TIP3 H274242 3.451 5.378 10.197 0.0194 0.9094 -1.0155 5890TIP3 OH274243 9.133 1.853 1.820 0.1229 0.1636 -0.0369 5890TIP3 H174244 9.091 1.911 1.757 0.6284 -0.2771 -0.7936 5890TIP3 H274245 9.199 1.806 1.769 1.2543 0.5447 1.0321 5891TIP3 OH274246 9.045 4.340 2.920 -0.7357 -0.1006 -0.2952 5891TIP3 H174247 8.995 4.264 2.890 1.5723 -2.3233 1.0345 5891TIP3 H274248 8.996 4.373 2.995 -1.1326 -1.1459 -0.0760 5892TIP3 OH274249 7.889 3.706 4.209 -0.3129 0.2164 0.4704 5892TIP3 H174250 7.829 3.649 4.163 0.7211 -0.1400 -0.4728 5892TIP3 H274251 7.967 3.652 4.225 -0.3008 0.5915 1.8729 5893TIP3 OH274252 2.616 3.278 1.696 0.0432 -0.1145 -0.1422 5893TIP3 H174253 2.530 3.319 1.710 0.4739 0.5776 0.5751 5893TIP3 H274254 2.598 3.203 1.640 -1.3282 -1.1825 1.6400 5894TIP3 OH274255 0.046 4.217 11.980 -0.0869 -0.3237 -0.7031 5894TIP3 H174256 0.013 4.220 12.070 -0.1841 -0.8922 -0.7141 5894TIP3 H274257 -0.031 4.194 11.928 -0.3862 1.5053 -1.1352 5895TIP3 OH274258 7.148 6.129 9.084 0.2173 -0.7000 0.5294 5895TIP3 H174259 7.218 6.070 9.109 1.0605 -0.5193 -1.2360 5895TIP3 H274260 7.192 6.210 9.057 -0.5174 -0.9635 -1.6991 5896TIP3 OH274261 8.082 1.493 13.186 0.4362 -0.5180 -0.2024 5896TIP3 H174262 8.047 1.481 13.097 0.1329 0.1653 -0.1826 5896TIP3 H274263 8.169 1.453 13.183 0.8910 0.5086 -1.1311 5897TIP3 OH274264 1.695 4.529 10.675 0.1096 0.1124 0.1194 5897TIP3 H174265 1.664 4.501 10.589 1.2970 -0.6711 -0.0794 5897TIP3 H274266 1.624 4.504 10.735 -0.1705 -0.5485 -0.4607 5898TIP3 OH274267 0.366 7.877 11.869 0.8227 -0.1371 0.0458 5898TIP3 H174268 0.353 7.808 11.804 -3.5748 -0.1945 0.7482 5898TIP3 H274269 0.396 7.832 11.947 -0.6361 -1.0875 0.0775 5899TIP3 OH274270 0.212 3.465 11.638 -0.0482 -0.1579 -0.2568 5899TIP3 H174271 0.206 3.438 11.730 0.7865 -1.0231 -0.4348 5899TIP3 H274272 0.152 3.406 11.592 -1.1031 0.8167 -0.1885 5900TIP3 OH274273 3.777 3.086 11.254 -0.2313 -0.2852 0.5522 5900TIP3 H174274 3.771 3.168 11.302 -1.0825 -0.5220 0.8662 5900TIP3 H274275 3.826 3.027 11.311 2.4470 0.6457 -0.6108 5901TIP3 OH274276 2.091 3.139 0.882 -0.0566 0.2435 0.5134 5901TIP3 H174277 2.149 3.214 0.894 0.3225 0.4407 -2.0670 5901TIP3 H274278 2.008 3.178 0.853 -0.1100 -0.2729 -0.0407 5902TIP3 OH274279 5.531 7.488 4.197 0.2437 -0.2672 0.3639 5902TIP3 H174280 5.554 7.508 4.106 0.4829 0.3760 0.5620 5902TIP3 H274281 5.512 7.394 4.197 1.1940 -0.4660 -0.1482 5903TIP3 OH274282 3.447 5.152 0.441 -0.1037 0.3072 0.7428 5903TIP3 H174283 3.450 5.219 0.508 -1.9097 0.9732 0.2146 5903TIP3 H274284 3.484 5.194 0.363 -0.4675 0.4278 0.6320 5904TIP3 OH274285 8.186 6.665 9.293 -0.2018 0.0718 -0.2984 5904TIP3 H174286 8.158 6.749 9.330 -0.9050 -0.0070 -0.6442 5904TIP3 H274287 8.178 6.603 9.366 -2.6319 -0.3070 -0.7997 5905TIP3 OH274288 1.562 8.441 11.155 -0.6382 -0.2589 0.3052 5905TIP3 H174289 1.529 8.481 11.074 -2.2770 -1.7069 0.1970 5905TIP3 H274290 1.508 8.478 11.224 -1.3534 -1.3424 0.3444 5906TIP3 OH274291 4.070 7.402 12.203 -0.0860 0.0695 0.1663 5906TIP3 H174292 4.066 7.334 12.270 0.7873 -0.3995 -0.2251 5906TIP3 H274293 4.127 7.364 12.135 -2.1780 -0.1170 -1.5780 5907TIP3 OH274294 5.577 10.090 12.363 -0.0482 -0.2508 0.1011 5907TIP3 H174295 5.597 10.118 12.452 -0.0766 0.4489 -0.1097 5907TIP3 H274296 5.617 10.157 12.307 -1.7333 0.4210 -0.3629 5908TIP3 OH274297 4.218 8.238 9.999 -0.9595 0.1362 0.2058 5908TIP3 H174298 4.207 8.160 9.945 -0.7496 -0.2297 0.6824 5908TIP3 H274299 4.289 8.287 9.958 -2.1601 0.8992 -1.0315 5909TIP3 OH274300 3.587 9.991 8.954 0.1577 0.3910 -0.1960 5909TIP3 H174301 3.554 10.058 9.013 0.5218 0.5004 -0.1115 5909TIP3 H274302 3.612 10.039 8.875 0.3177 0.3395 -0.1764 5910TIP3 OH274303 0.300 2.916 11.292 0.1292 0.8668 -0.3135 5910TIP3 H174304 0.218 2.866 11.289 -0.0893 1.1355 0.6969 5910TIP3 H274305 0.368 2.850 11.307 -0.3099 0.9341 2.4785 5911TIP3 OH274306 4.796 11.075 2.175 0.0014 0.5803 -0.1160 5911TIP3 H174307 4.705 11.049 2.186 -0.3220 1.9489 0.6875 5911TIP3 H274308 4.830 11.082 2.264 0.5653 1.1534 -0.3635 5912TIP3 OH274309 7.919 6.175 12.935 -0.6598 -0.0383 0.6961 5912TIP3 H174310 8.009 6.193 12.910 -0.7116 -1.9757 -1.2814 5912TIP3 H274311 7.924 6.140 13.024 0.2128 2.1406 1.5405 5913TIP3 OH274312 2.737 8.333 9.566 0.0596 0.3759 -0.3413 5913TIP3 H174313 2.657 8.349 9.616 -0.2410 -1.9707 0.0404 5913TIP3 H274314 2.807 8.347 9.629 -0.1234 0.9272 -0.2539 5914TIP3 OH274315 6.828 2.266 1.291 -0.2000 0.4547 -0.3581 5914TIP3 H174316 6.881 2.277 1.212 -0.8683 -0.1601 -0.9095 5914TIP3 H274317 6.811 2.355 1.321 -0.2195 0.7094 -1.0960 5915TIP3 OH274318 2.669 0.880 12.658 0.1302 -0.2120 -0.6476 5915TIP3 H174319 2.618 0.799 12.666 0.1687 -0.0951 1.1293 5915TIP3 H274320 2.760 0.851 12.659 0.1437 -0.1602 -0.0278 5916TIP3 OH274321 10.734 5.751 9.296 -0.5281 0.3430 1.0844 5916TIP3 H174322 10.681 5.729 9.219 -0.5624 1.1776 0.8556 5916TIP3 H274323 10.720 5.679 9.357 -1.4370 0.2506 0.7765 5917TIP3 OH274324 3.087 7.799 8.551 -0.6301 -0.3785 0.3877 5917TIP3 H174325 3.063 7.721 8.501 -0.7695 -1.1726 1.6212 5917TIP3 H274326 3.093 7.768 8.642 0.7400 0.7463 0.7213 5918TIP3 OH274327 4.334 8.006 0.199 0.4055 0.2608 -0.3259 5918TIP3 H174328 4.299 7.959 0.124 1.1474 -1.5666 0.4024 5918TIP3 H274329 4.258 8.026 0.253 -0.0087 0.6408 -1.0349 5919TIP3 OH274330 3.661 10.910 10.532 0.2296 0.0133 -0.1668 5919TIP3 H174331 3.598 10.981 10.544 -1.4593 -1.2535 -1.1737 5919TIP3 H274332 3.608 10.833 10.512 1.9681 -1.7126 1.4526 5920TIP3 OH274333 1.320 9.327 9.483 -0.1817 -0.3636 -0.9029 5920TIP3 H174334 1.225 9.318 9.492 0.0462 -0.6807 2.2858 5920TIP3 H274335 1.340 9.412 9.523 0.9175 -0.4828 -1.1635 5921TIP3 OH274336 4.982 7.448 11.114 -0.4773 -0.3761 0.2919 5921TIP3 H174337 4.926 7.526 11.120 -0.7574 -0.5277 -0.3052 5921TIP3 H274338 4.962 7.398 11.193 1.0300 1.0141 1.6452 5922TIP3 OH274339 3.139 5.301 13.343 -0.1949 -0.3558 0.3249 5922TIP3 H174340 3.162 5.386 13.307 -0.5956 -1.0257 -1.6734 5922TIP3 H274341 3.214 5.245 13.322 0.2678 -0.4276 2.0260 5923TIP3 OH274342 7.404 9.919 12.770 0.5129 0.5733 0.4997 5923TIP3 H174343 7.337 9.977 12.807 -1.0633 -0.4028 -0.6814 5923TIP3 H274344 7.483 9.973 12.766 -1.0578 2.9642 -1.2734 5924TIP3 OH274345 6.433 9.445 13.080 -0.3796 -0.1657 0.6279 5924TIP3 H174346 6.496 9.375 13.063 -0.1727 0.5159 -1.8380 5924TIP3 H274347 6.361 9.428 13.019 -0.1224 1.9450 -0.3612 5925TIP3 OH274348 5.538 8.923 12.359 0.5194 0.5340 -0.4762 5925TIP3 H174349 5.550 9.018 12.368 1.6691 0.6710 -2.7051 5925TIP3 H274350 5.454 8.914 12.316 -1.4284 0.2483 3.0096 5926TIP3 OH274351 7.523 6.586 11.823 -0.4794 0.1979 -0.2438 5926TIP3 H174352 7.463 6.636 11.766 2.2699 1.2810 -2.4320 5926TIP3 H274353 7.584 6.544 11.762 1.0358 -0.8221 1.8614 5927TIP3 OH274354 2.037 4.942 10.448 -0.5206 -0.0258 -0.4066 5927TIP3 H174355 2.077 4.934 10.362 -0.2933 1.7474 -0.4995 5927TIP3 H274356 2.010 4.853 10.471 1.2328 -0.8564 -1.4216 5928TIP3 OH274357 7.566 10.723 8.463 -0.1675 0.1177 0.1134 5928TIP3 H174358 7.476 10.721 8.429 -0.3293 -1.8367 0.5478 5928TIP3 H274359 7.561 10.674 8.546 1.0479 1.1619 0.8328 5929TIP3 OH274360 2.774 5.466 11.486 -0.5124 0.1118 -0.0520 5929TIP3 H174361 2.820 5.510 11.415 0.5951 0.0277 0.5948 5929TIP3 H274362 2.690 5.512 11.492 -0.9668 -0.3882 -1.9175 5930TIP3 OH274363 1.565 8.102 10.333 0.4814 0.0439 0.3471 5930TIP3 H174364 1.519 8.042 10.273 2.3871 -0.5366 -0.6379 5930TIP3 H274365 1.547 8.189 10.297 1.4029 -0.2795 -1.0008 5931TIP3 OH274366 11.330 2.248 8.984 0.4289 -0.0682 -0.3737 5931TIP3 H174367 11.358 2.169 8.938 2.1626 0.4298 -0.2231 5931TIP3 H274368 11.299 2.217 9.069 2.6554 -0.4717 0.3429 5932TIP3 OH274369 8.869 4.195 9.994 0.0193 -0.3690 0.5290 5932TIP3 H174370 8.910 4.111 9.974 0.0769 -0.2993 0.3492 5932TIP3 H274371 8.866 4.241 9.909 -1.6895 -0.9357 0.2421 5933TIP3 OH274372 2.318 8.512 10.893 0.7807 0.0100 0.1069 5933TIP3 H174373 2.388 8.574 10.913 0.7886 0.0290 0.0243 5933TIP3 H274374 2.338 8.482 10.804 0.6009 0.1299 0.0247 5934TIP3 OH274375 1.479 3.798 11.528 0.2969 -0.1569 -0.1340 5934TIP3 H174376 1.538 3.777 11.455 -0.4626 0.5990 -0.9858 5934TIP3 H274377 1.489 3.892 11.540 0.0181 -0.1937 0.3987 5935TIP3 OH274378 2.442 1.520 10.604 0.6566 0.3449 0.3259 5935TIP3 H174379 2.510 1.576 10.566 -0.5146 0.3251 -1.9868 5935TIP3 H274380 2.447 1.440 10.551 -0.6397 0.0421 0.6476 5936TIP3 OH274381 4.934 10.623 2.659 -0.3663 0.1794 -0.0398 5936TIP3 H174382 5.011 10.585 2.617 -0.5139 -1.5330 1.1631 5936TIP3 H274383 4.955 10.622 2.752 -1.1145 1.4434 0.1606 5937TIP3 OH274384 6.406 0.516 8.697 -0.2355 -0.0878 0.1673 5937TIP3 H174385 6.466 0.561 8.757 0.0085 -1.0693 0.6666 5937TIP3 H274386 6.393 0.430 8.735 -1.1357 -0.2665 -0.4992 5938TIP3 OH274387 0.964 4.577 1.321 -0.3030 -0.0038 0.2928 5938TIP3 H174388 1.037 4.521 1.348 -0.8997 -1.1056 -0.3209 5938TIP3 H274389 0.911 4.587 1.400 0.7120 1.1729 0.8642 5939TIP3 OH274390 4.927 7.642 8.816 0.2726 0.0680 -0.3473 5939TIP3 H174391 4.884 7.664 8.898 0.2257 -0.8065 -0.1221 5939TIP3 H274392 4.902 7.551 8.799 0.7504 0.0513 -1.0308 5940TIP3 OH274393 1.301 11.057 12.383 -0.0330 -0.3466 0.0129 5940TIP3 H174394 1.359 10.980 12.377 0.3992 -0.0285 0.0351 5940TIP3 H274395 1.213 11.020 12.387 -0.0160 -0.8094 -2.3699 5941TIP3 OH274396 1.292 3.321 9.167 0.6330 0.5503 -0.3041 5941TIP3 H174397 1.245 3.286 9.092 -1.0738 0.4233 0.7633 5941TIP3 H274398 1.235 3.302 9.242 2.2317 0.7378 1.0184 5942TIP3 OH274399 9.455 10.862 11.486 -0.3594 -0.1390 -0.0310 5942TIP3 H174400 9.438 10.842 11.394 -0.0277 0.3859 -0.2106 5942TIP3 H274401 9.549 10.845 11.498 -0.5691 -1.0548 0.4375 5943TIP3 OH274402 1.326 8.371 2.478 0.0159 -0.3887 0.2321 5943TIP3 H174403 1.414 8.346 2.505 0.1338 -1.3645 -0.9985 5943TIP3 H274404 1.283 8.289 2.456 -1.8532 -0.1470 2.5364 5944TIP3 OH274405 2.447 9.822 9.848 -0.5221 0.4933 -0.1175 5944TIP3 H174406 2.452 9.881 9.772 0.0567 -1.1910 -1.4456 5944TIP3 H274407 2.507 9.861 9.912 2.9369 -0.6106 -2.4377 5945TIP3 OH274408 8.342 4.281 11.396 -1.1554 0.0849 -0.1709 5945TIP3 H174409 8.285 4.308 11.468 -0.7246 -0.5762 0.4351 5945TIP3 H274410 8.421 4.249 11.440 -1.0827 -0.7868 -0.9299 5946TIP3 OH274411 2.581 9.087 3.256 -0.0832 -0.1751 0.0537 5946TIP3 H174412 2.606 9.008 3.209 3.9276 -0.1187 1.6848 5946TIP3 H274413 2.599 9.158 3.194 -0.6487 -0.3588 -0.3306 5947TIP3 OH274414 6.742 8.741 8.780 -0.3482 -0.4256 -0.1758 5947TIP3 H174415 6.709 8.752 8.690 1.9531 0.9192 -0.9605 5947TIP3 H274416 6.829 8.702 8.768 1.3169 2.5192 1.1314 5948TIP3 OH274417 9.121 10.431 9.736 0.3250 0.6160 0.0131 5948TIP3 H174418 9.111 10.506 9.677 -1.0580 0.7572 0.4009 5948TIP3 H274419 9.090 10.463 9.820 0.7907 -0.0675 0.4559 5949TIP3 OH274420 5.193 11.086 3.665 -0.0055 0.2652 -0.0866 5949TIP3 H174421 5.133 11.155 3.637 -2.8264 -1.7853 0.4509 5949TIP3 H274422 5.180 11.081 3.760 -1.3540 -2.2074 -0.3404 5950TIP3 OH274423 4.980 11.544 9.725 0.0789 -0.1468 -0.5662 5950TIP3 H174424 5.030 11.462 9.733 1.0083 0.5395 1.3147 5950TIP3 H274425 4.889 11.515 9.723 0.4201 -1.2798 -0.9013 5951TIP3 OH274426 4.293 5.630 11.952 -0.9616 -0.2466 0.2674 5951TIP3 H174427 4.326 5.689 12.020 -1.6031 -2.4208 2.6128 5951TIP3 H274428 4.370 5.609 11.899 0.0989 -0.2973 1.7610 5952TIP3 OH274429 7.045 4.607 9.595 -0.1072 0.7012 -0.0487 5952TIP3 H174430 6.994 4.681 9.563 -0.2575 0.2329 -0.9238 5952TIP3 H274431 7.098 4.580 9.520 0.8050 0.6415 0.5946 5953TIP3 OH274432 7.787 6.325 4.560 -0.3597 0.0922 -0.4793 5953TIP3 H174433 7.859 6.292 4.614 1.2282 0.2204 -2.3930 5953TIP3 H274434 7.711 6.325 4.618 0.7881 -1.6945 1.1504 5954TIP3 OH274435 2.427 6.165 10.586 -0.4776 0.3656 -0.1132 5954TIP3 H174436 2.433 6.249 10.540 1.2873 -0.1284 -0.8620 5954TIP3 H274437 2.397 6.104 10.519 -2.2091 0.4365 0.5434 5955TIP3 OH274438 10.896 10.943 11.415 0.1291 0.4155 0.1788 5955TIP3 H174439 10.968 10.976 11.361 -0.1061 -0.9351 -1.0121 5955TIP3 H274440 10.891 11.005 11.489 3.2002 -0.0256 0.8900 5956TIP3 OH274441 1.324 8.806 12.755 -0.2233 -0.3304 0.7810 5956TIP3 H174442 1.330 8.712 12.773 -0.7203 -0.4959 0.1368 5956TIP3 H274443 1.380 8.847 12.820 0.9454 -1.1622 0.3215 5957TIP3 OH274444 1.987 7.745 12.609 -0.6645 -0.0377 -0.4193 5957TIP3 H174445 1.993 7.650 12.606 -1.9387 -0.1903 0.8579 5957TIP3 H274446 1.984 7.766 12.702 1.1968 1.4022 -0.6173 5958TIP3 OH274447 4.068 0.680 12.265 -0.3911 -0.2922 -0.3859 5958TIP3 H174448 4.093 0.764 12.301 -0.4382 -0.0445 -0.9126 5958TIP3 H274449 3.978 0.666 12.295 -1.4696 1.2256 -2.6275 5959TIP3 OH274450 1.454 4.948 10.412 -0.0015 0.2279 -0.1060 5959TIP3 H174451 1.508 4.915 10.484 -0.4990 0.5040 0.4062 5959TIP3 H274452 1.516 4.973 10.344 0.5320 0.7155 0.5515 5960TIP3 OH274453 2.980 2.987 9.440 0.3079 -0.4214 0.1327 5960TIP3 H174454 3.055 2.991 9.499 0.6100 1.2782 -0.3173 5960TIP3 H274455 2.932 3.068 9.457 -0.2870 -0.5143 -1.0402 5961TIP3 OH274456 3.553 8.877 2.227 0.1009 0.6078 0.5174 5961TIP3 H174457 3.484 8.812 2.242 -0.5058 1.6167 2.3506 5961TIP3 H274458 3.592 8.891 2.313 1.7687 0.9871 -0.2749 5962TIP3 OH274459 7.540 2.673 8.845 -0.1237 -0.0885 0.5961 5962TIP3 H174460 7.529 2.614 8.770 -2.5366 -1.5758 1.9931 5962TIP3 H274461 7.605 2.630 8.900 2.5413 1.5709 -1.0125 5963TIP3 OH274462 5.434 0.663 9.684 -0.0203 -0.3971 -0.2535 5963TIP3 H174463 5.510 0.652 9.742 0.1675 -1.5202 -0.6844 5963TIP3 H274464 5.359 0.638 9.738 0.0247 -0.2788 -0.1356 5964TIP3 OH274465 8.950 7.916 11.514 -0.7153 -0.3293 -0.3587 5964TIP3 H174466 9.023 7.921 11.451 0.2893 1.4212 0.8497 5964TIP3 H274467 8.970 7.839 11.566 -0.7276 -0.9142 -1.2007 5965TIP3 OH274468 8.319 8.531 1.930 0.3490 0.1845 0.1945 5965TIP3 H174469 8.347 8.560 2.017 1.9586 0.3409 -0.3442 5965TIP3 H274470 8.391 8.476 1.899 -1.1316 -1.6478 -0.1947 5966TIP3 OH274471 9.533 9.859 12.735 -0.3294 0.0925 0.3551 5966TIP3 H174472 9.448 9.903 12.740 0.7252 3.1183 -3.3853 5966TIP3 H274473 9.580 9.887 12.813 -1.3799 1.8671 0.3929 5967TIP3 OH274474 3.156 1.542 13.649 -0.0921 -0.1512 -0.2262 5967TIP3 H174475 3.094 1.498 13.591 0.1172 -0.1811 -0.4274 5967TIP3 H274476 3.152 1.634 13.623 -1.3645 0.1647 0.9351 5968TIP3 OH274477 8.365 0.045 3.138 -0.3616 -0.4774 -0.6328 5968TIP3 H174478 8.389 -0.024 3.200 -0.4650 -1.9814 -2.1885 5968TIP3 H274479 8.284 0.013 3.097 -1.3595 1.3771 -0.2081 5969TIP3 OH274480 1.676 8.339 8.468 -0.0164 -0.6316 -0.5239 5969TIP3 H174481 1.619 8.397 8.419 -0.5324 -2.0766 -1.7352 5969TIP3 H274482 1.737 8.305 8.402 -0.0144 -1.7758 0.0418 5970TIP3 OH274483 9.502 5.516 9.186 -0.0267 0.0078 -0.1254 5970TIP3 H174484 9.428 5.492 9.242 -1.4715 -0.0673 -1.9594 5970TIP3 H274485 9.579 5.504 9.241 -1.3980 0.6057 2.0383 5971TIP3 OH274486 11.475 0.973 11.098 -0.0224 -0.3747 0.8612 5971TIP3 H174487 11.550 0.924 11.063 0.0362 -0.0329 0.5063 5971TIP3 H274488 11.469 1.050 11.043 -0.4734 -0.2653 1.0618 5972TIP3 OH274489 3.829 7.244 8.390 -0.3578 0.1204 0.1015 5972TIP3 H174490 3.736 7.269 8.387 -0.3761 0.1135 0.5028 5972TIP3 H274491 3.836 7.171 8.328 -0.7331 -0.2186 0.4493 5973TIP3 OH274492 6.061 9.044 11.092 0.8070 -0.2558 -0.2148 5973TIP3 H174493 6.138 9.086 11.128 1.5593 0.3045 -2.2964 5973TIP3 H274494 6.051 9.083 11.005 -2.9350 1.1221 0.5995 5974TIP3 OH274495 7.472 4.915 12.346 0.0945 0.6151 -0.5181 5974TIP3 H174496 7.542 4.973 12.315 -1.1030 1.9974 -0.7812 5974TIP3 H274497 7.442 4.869 12.268 -1.5078 2.5469 -1.1526 5975TIP3 OH274498 5.171 4.944 10.387 -0.0251 0.6061 0.0735 5975TIP3 H174499 5.199 4.986 10.469 -0.2341 0.4396 0.2320 5975TIP3 H274500 5.140 5.016 10.332 0.5599 0.7709 -0.0387 5976TIP3 OH274501 8.415 5.720 11.343 -0.4797 -0.3189 0.0003 5976TIP3 H174502 8.348 5.653 11.356 -1.0644 0.3339 0.4240 5976TIP3 H274503 8.481 5.701 11.410 1.0587 -2.4743 -1.9620 5977TIP3 OH274504 0.491 0.656 9.107 0.1173 0.1034 0.3597 5977TIP3 H174505 0.583 0.643 9.131 -0.4995 -2.6009 1.6373 5977TIP3 H274506 0.492 0.665 9.012 1.6454 -0.7346 0.2659 5978TIP3 OH274507 5.458 9.770 1.503 0.0932 0.5238 -0.4160 5978TIP3 H174508 5.504 9.731 1.429 1.9432 -0.4098 1.1443 5978TIP3 H274509 5.455 9.864 1.482 1.7974 0.4714 -1.0980 5979TIP3 OH274510 9.262 7.465 9.156 0.2786 0.0590 -0.4338 5979TIP3 H174511 9.308 7.393 9.200 0.1978 0.9840 1.2637 5979TIP3 H274512 9.331 7.510 9.108 0.5494 -0.4576 -0.5449 5980TIP3 OH274513 5.594 8.946 8.657 -0.0647 0.3781 -0.1824 5980TIP3 H174514 5.535 9.014 8.687 -0.2687 0.3108 -0.4216 5980TIP3 H274515 5.537 8.872 8.636 0.2598 -0.3052 1.2510 5981TIP3 OH274516 5.778 9.753 9.105 0.7384 -0.3785 0.1918 5981TIP3 H174517 5.686 9.750 9.131 0.8691 -2.7969 0.5315 5981TIP3 H274518 5.779 9.810 9.028 -1.2613 -1.3286 -0.6065 5982TIP3 OH274519 2.877 11.350 10.790 0.9559 -0.1461 -0.3186 5982TIP3 H174520 2.860 11.441 10.765 -1.5469 -0.3053 0.5373 5982TIP3 H274521 2.959 11.353 10.840 0.6447 1.7221 0.1386 5983TIP3 OH274522 0.531 5.466 13.203 0.5576 -0.2865 0.0254 5983TIP3 H174523 0.443 5.503 13.203 0.9985 0.8193 0.3842 5983TIP3 H274524 0.548 5.443 13.294 0.4510 -0.9777 -0.1257 5984TIP3 OH274525 4.356 10.902 12.250 0.0600 0.6598 0.2379 5984TIP3 H174526 4.298 10.938 12.183 0.2540 0.3858 -0.0830 5984TIP3 H274527 4.304 10.902 12.330 -0.2897 0.6652 0.0126 5985TIP3 OH274528 2.982 9.512 11.416 -0.0346 -0.6111 -0.2993 5985TIP3 H174529 3.018 9.586 11.464 -0.8853 -1.1356 1.2282 5985TIP3 H274530 2.903 9.488 11.465 0.1469 -2.4437 -0.8212 5986TIP3 OH274531 8.988 8.433 8.786 -0.1143 -0.2736 -0.6016 5986TIP3 H174532 8.917 8.411 8.725 -0.8310 1.0124 -0.2598 5986TIP3 H274533 8.957 8.402 8.871 -0.4805 0.6830 -0.3754 5987TIP3 OH274534 7.420 0.112 13.044 -0.2466 0.0559 0.1640 5987TIP3 H174535 7.412 0.203 13.074 -0.8725 0.2004 -0.4364 5987TIP3 H274536 7.461 0.119 12.958 -0.8563 -0.1909 -0.1452 5988TIP3 OH274537 9.210 1.814 12.587 0.1779 0.0497 0.4753 5988TIP3 H174538 9.169 1.866 12.517 -0.9166 -2.1868 -0.6443 5988TIP3 H274539 9.294 1.856 12.601 0.5343 0.5101 -2.3375 5989TIP3 OH274540 4.217 10.830 8.553 -0.2677 -0.3600 -0.1120 5989TIP3 H174541 4.275 10.796 8.484 -2.0656 -1.2666 -1.2836 5989TIP3 H274542 4.184 10.912 8.518 1.9489 1.3346 1.5307 5990TIP3 OH274543 0.494 9.288 13.484 0.5979 -0.2623 -0.2516 5990TIP3 H174544 0.547 9.217 13.519 0.6396 -0.6128 -1.0167 5990TIP3 H274545 0.414 9.287 13.537 0.1272 -1.5784 -0.9563 5991TIP3 OH274546 11.551 1.220 10.927 -0.0802 -0.2809 -0.0730 5991TIP3 H174547 11.560 1.312 10.901 0.9861 -0.1663 0.6610 5991TIP3 H274548 11.467 1.193 10.890 -0.0533 0.7695 -0.9425 5992TIP3 OH274549 1.684 7.324 10.281 -0.1657 -0.4140 -0.3261 5992TIP3 H174550 1.675 7.234 10.314 -0.2976 -0.1741 0.3143 5992TIP3 H274551 1.596 7.360 10.287 0.1016 0.1182 0.4964 5993TIP3 OH274552 2.593 7.810 1.552 0.1336 0.0850 0.3395 5993TIP3 H174553 2.604 7.805 1.647 -0.9015 0.7847 0.5123 5993TIP3 H274554 2.664 7.756 1.517 2.4192 2.2334 1.4096 5994TIP3 OH274555 8.637 5.742 10.320 0.4288 0.8042 -0.1147 5994TIP3 H174556 8.610 5.720 10.409 2.8918 -0.4944 0.4007 5994TIP3 H274557 8.587 5.681 10.265 2.0520 -1.4914 0.7861 5995TIP3 OH274558 5.395 8.703 10.093 -0.8438 -0.2951 0.0886 5995TIP3 H174559 5.405 8.621 10.141 -1.2026 0.3810 1.3413 5995TIP3 H274560 5.475 8.708 10.040 -0.4206 -1.0407 0.6228 5996TIP3 OH274561 6.365 7.690 11.197 0.3005 -0.0603 0.2924 5996TIP3 H174562 6.362 7.753 11.124 -0.4942 -1.3111 -0.7983 5996TIP3 H274563 6.446 7.713 11.243 1.4378 0.1003 -1.6353 5997TIP3 OH274564 5.295 3.699 2.268 0.0974 1.2948 0.4868 5997TIP3 H174565 5.219 3.753 2.247 -0.7292 -0.5162 -1.6547 5997TIP3 H274566 5.258 3.612 2.284 1.7471 0.0524 -1.9213 5998TIP3 OH274567 6.705 3.787 11.226 0.0023 -0.2606 0.1560 5998TIP3 H174568 6.749 3.840 11.292 1.4228 -1.5654 0.3110 5998TIP3 H274569 6.718 3.834 11.144 -0.7870 0.7819 0.5995 5999TIP3 OH274570 4.543 7.111 3.063 0.8527 -0.4609 0.1721 5999TIP3 H174571 4.483 7.068 3.002 -0.4510 -0.1984 1.2301 5999TIP3 H274572 4.529 7.205 3.048 2.1592 -0.3787 -0.6586 6000TIP3 OH274573 0.624 6.085 12.832 -0.1996 0.2625 -0.1631 6000TIP3 H174574 0.622 6.041 12.917 -1.7319 -1.0079 -0.8063 6000TIP3 H274575 0.544 6.138 12.832 -1.5746 -1.6740 -1.7306 6001TIP3 OH274576 1.429 0.094 9.111 -0.4878 -0.2212 0.3195 6001TIP3 H174577 1.448 0.005 9.141 -0.2449 -0.3877 -0.3140 6001TIP3 H274578 1.441 0.090 9.016 -1.3975 0.2587 0.1750 6002TIP3 OH274579 6.679 3.407 12.122 0.3371 0.3920 -0.0171 6002TIP3 H174580 6.681 3.475 12.190 0.9573 0.2121 0.1477 6002TIP3 H274581 6.767 3.369 12.123 0.1618 -0.0373 -0.4931 6003TIP3 OH274582 1.694 10.217 9.858 -0.3785 -0.0386 -0.7195 6003TIP3 H174583 1.670 10.130 9.891 1.4558 0.0195 0.8886 6003TIP3 H274584 1.725 10.201 9.769 3.0947 -1.6704 0.5935 6004TIP3 OH274585 3.476 7.786 9.550 -0.1311 0.5647 -0.2810 6004TIP3 H174586 3.421 7.714 9.518 0.3099 -0.8349 1.9174 6004TIP3 H274587 3.452 7.795 9.642 2.4813 0.6939 0.4595 6005TIP3 OH274588 6.853 11.607 10.072 0.2134 -0.5277 0.4822 6005TIP3 H174589 6.862 11.603 9.977 -1.2453 1.4949 0.1790 6005TIP3 H274590 6.927 11.556 10.106 2.2533 0.7497 -1.7124 6006TIP3 OH274591 0.955 9.756 11.976 -0.2730 0.2318 -0.0102 6006TIP3 H174592 1.037 9.766 11.927 -0.6661 -0.1979 -0.7738 6006TIP3 H274593 0.920 9.845 11.982 -0.5882 0.2091 -1.1891 6007TIP3 OH274594 10.269 3.670 8.837 -0.4936 0.3401 0.1246 6007TIP3 H174595 10.305 3.629 8.758 -1.5036 -1.2278 0.4210 6007TIP3 H274596 10.198 3.725 8.805 -0.6932 -0.0401 -0.1056 6008TIP3 OH274597 6.985 4.038 10.911 0.3760 0.2013 -0.1022 6008TIP3 H174598 7.045 4.108 10.937 -0.7272 0.7330 1.0766 6008TIP3 H274599 7.029 3.957 10.939 0.4101 0.6084 1.0716 6009TIP3 OH274600 6.098 10.697 9.743 -0.2215 -0.2628 -0.2203 6009TIP3 H174601 6.102 10.791 9.724 0.6902 -0.7137 -2.6462 6009TIP3 H274602 6.145 10.656 9.671 -0.1242 -2.5822 1.0608 6010TIP3 OH274603 3.118 4.339 4.694 -0.5572 -0.0854 -0.0482 6010TIP3 H174604 3.211 4.343 4.715 -0.6427 0.0686 0.3034 6010TIP3 H274605 3.076 4.308 4.774 -0.7235 -0.9237 -0.4552 6011TIP3 OH274606 2.076 9.388 13.479 0.5061 -0.2064 0.0098 6011TIP3 H174607 2.097 9.480 13.466 0.5642 -0.2385 -0.1276 6011TIP3 H274608 2.061 9.380 13.573 -4.1083 0.9200 -0.4056 6012TIP3 OH274609 2.752 4.662 1.306 0.3325 -0.4522 -0.0753 6012TIP3 H174610 2.775 4.615 1.226 0.5828 -0.9722 0.2984 6012TIP3 H274611 2.834 4.705 1.333 0.0484 0.4155 -0.5501 6013TIP3 OH274612 9.707 9.544 12.304 -0.5117 -0.5799 0.1564 6013TIP3 H174613 9.666 9.494 12.375 2.8061 -2.8235 0.7147 6013TIP3 H274614 9.779 9.591 12.345 -0.9182 1.3188 -1.1539 6014TIP3 OH274615 5.929 11.183 1.962 -0.0109 0.4409 -0.0130 6014TIP3 H174616 5.986 11.151 1.891 0.0014 0.7953 -0.1623 6014TIP3 H274617 5.990 11.208 2.032 -0.0683 -1.7091 0.9100 6015TIP3 OH274618 5.876 8.991 3.438 0.3252 -0.0419 0.1211 6015TIP3 H174619 5.907 9.077 3.408 2.1886 -1.0206 -0.9072 6015TIP3 H274620 5.804 9.012 3.498 1.6887 2.2994 1.0820 6016TIP3 OH274621 4.424 6.198 9.419 -0.2508 0.0894 0.2723 6016TIP3 H174622 4.396 6.289 9.430 -0.2098 0.1554 -0.1475 6016TIP3 H274623 4.345 6.152 9.391 -0.0084 0.2333 -0.6982 6017TIP3 OH274624 6.877 4.639 10.061 0.1537 0.2307 0.7076 6017TIP3 H174625 6.926 4.676 9.987 -0.0764 -0.8025 0.0176 6017TIP3 H274626 6.807 4.702 10.078 -2.8662 -1.6510 -3.1807 6018TIP3 OH274627 4.878 5.187 2.726 0.0887 0.2758 -0.0670 6018TIP3 H174628 4.947 5.248 2.753 -0.0213 0.6777 -0.6823 6018TIP3 H274629 4.881 5.117 2.792 -0.6636 1.5849 1.4415 6019TIP3 OH274630 11.477 1.151 9.899 0.5271 0.0298 0.5572 6019TIP3 H174631 11.476 1.187 9.987 2.5177 1.8842 -0.0737 6019TIP3 H274632 11.570 1.150 9.875 0.0506 -0.5907 -1.4390 6020TIP3 OH274633 7.993 3.060 9.293 0.2611 -0.3196 0.6787 6020TIP3 H174634 7.897 3.065 9.287 0.2765 0.7186 0.9755 6020TIP3 H274635 8.019 3.149 9.317 1.3462 -0.4445 0.0009 6021TIP3 OH274636 10.477 8.239 0.526 0.4493 -0.1443 0.0861 6021TIP3 H174637 10.480 8.285 0.610 0.4915 -0.1193 0.0710 6021TIP3 H274638 10.522 8.297 0.465 2.1770 -1.0302 0.4659 6022TIP3 OH274639 7.125 7.037 1.136 0.1385 -0.2210 -0.6497 6022TIP3 H174640 7.055 6.972 1.140 1.0381 -1.1963 -0.5608 6022TIP3 H274641 7.159 7.031 1.047 0.1375 0.2364 -0.6869 6023TIP3 OH274642 5.569 9.394 12.920 -0.2764 0.0309 -0.3191 6023TIP3 H174643 5.573 9.299 12.915 -0.4030 -0.0286 0.6510 6023TIP3 H274644 5.543 9.413 13.010 0.9926 1.0112 -0.1288 6024TIP3 OH274645 11.301 0.563 2.359 -0.1859 0.1357 -0.3979 6024TIP3 H174646 11.387 0.585 2.323 0.3510 -1.4650 -0.1714 6024TIP3 H274647 11.318 0.489 2.419 -1.4647 0.9085 0.9875 6025TIP3 OH274648 2.055 7.360 3.033 -0.6059 0.0535 -0.0808 6025TIP3 H174649 2.147 7.340 3.054 -1.3258 -3.8256 0.1623 6025TIP3 H274650 2.058 7.389 2.942 0.8679 -0.3550 -0.2046 6026TIP3 OH274651 11.194 2.992 1.244 -0.6824 -0.1289 0.3003 6026TIP3 H174652 11.220 2.998 1.152 1.8424 -2.4151 0.7601 6026TIP3 H274653 11.219 3.077 1.281 -0.8299 0.4608 -0.8985 6027TIP3 OH274654 4.444 8.050 10.758 -0.2883 -0.3117 0.1661 6027TIP3 H174655 4.475 7.993 10.687 3.8250 0.0612 1.3986 6027TIP3 H274656 4.473 8.137 10.733 -0.5503 0.1422 1.3784 6028TIP3 OH274657 6.844 9.945 0.264 -0.1638 -0.0192 0.4801 6028TIP3 H174658 6.827 10.031 0.302 -1.8622 1.2332 -2.6714 6028TIP3 H274659 6.794 9.884 0.318 1.4104 0.7966 3.0381 6029TIP3 OH274660 10.682 1.552 0.263 0.1486 -0.4366 0.4026 6029TIP3 H174661 10.650 1.633 0.224 -0.8148 -2.1096 -2.6293 6029TIP3 H274662 10.607 1.518 0.312 -0.6163 -1.0847 -1.1499 6030TIP3 OH274663 6.883 8.431 2.997 -0.3112 -0.2135 0.0756 6030TIP3 H174664 6.806 8.375 3.000 -1.2612 1.0778 0.8788 6030TIP3 H274665 6.867 8.498 3.064 2.0875 -0.6515 1.2060 6031TIP3 OH274666 8.911 6.127 1.296 0.3381 0.5839 -0.3667 6031TIP3 H174667 8.907 6.196 1.363 -0.2160 -0.7735 1.0564 6031TIP3 H274668 8.840 6.067 1.319 2.0647 -1.5554 -0.3110 6032TIP3 OH274669 5.520 9.754 9.170 -0.0871 0.0936 -0.6742 6032TIP3 H174670 5.499 9.668 9.132 0.1430 -0.1840 -0.1759 6032TIP3 H274671 5.436 9.800 9.170 0.0311 0.3761 -2.1844 6033TIP3 OH274672 0.861 2.436 11.554 0.5590 -0.0915 -0.2124 6033TIP3 H174673 0.901 2.417 11.638 0.4398 -0.3899 -0.2215 6033TIP3 H274674 0.767 2.426 11.569 0.5188 0.1231 -0.3139 6034TIP3 OH274675 5.946 1.813 1.065 -0.5528 -0.3831 0.0177 6034TIP3 H174676 5.856 1.832 1.092 -1.3592 -2.5347 -0.9589 6034TIP3 H274677 5.997 1.889 1.095 -2.4785 0.3500 1.6088 6035TIP3 OH274678 10.004 8.761 0.778 0.2231 -0.0281 -0.2854 6035TIP3 H174679 9.943 8.835 0.777 -1.4396 -1.3515 -0.9661 6035TIP3 H274680 10.055 8.771 0.698 0.9130 1.0596 0.2598 6036TIP3 OH274681 3.899 4.512 12.674 0.0374 -0.6252 0.0902 6036TIP3 H174682 3.809 4.488 12.653 -1.6677 2.9142 2.3892 6036TIP3 H274683 3.912 4.598 12.634 1.1599 0.4089 2.4589 6037TIP3 OH274684 6.030 0.079 9.605 0.4453 -0.2930 -0.0656 6037TIP3 H174685 5.946 0.091 9.649 -1.0419 -1.1485 -2.4488 6037TIP3 H274686 6.009 0.087 9.512 2.8019 -1.6546 -0.7947 6038TIP3 OH274687 9.777 1.086 12.858 -0.5828 0.5290 -0.1691 6038TIP3 H174688 9.744 0.996 12.860 0.2920 0.2071 -0.1162 6038TIP3 H274689 9.761 1.119 12.946 -1.3998 0.6125 -0.3393 6039TIP3 OH274690 8.113 6.397 13.304 0.2768 0.1512 0.2352 6039TIP3 H174691 8.028 6.370 13.338 0.4114 -1.1038 -0.3678 6039TIP3 H274692 8.095 6.422 13.213 0.8458 -2.0960 -0.5554 6040TIP3 OH274693 9.925 8.290 10.471 0.2754 -0.3836 -0.5122 6040TIP3 H174694 9.909 8.236 10.393 -1.9170 -0.6372 0.0462 6040TIP3 H274695 9.914 8.230 10.544 -1.1068 0.5428 0.0855 6041TIP3 OH274696 5.626 1.626 10.341 0.1838 0.4827 0.5500 6041TIP3 H174697 5.626 1.541 10.384 0.0098 -0.3238 -0.9857 6041TIP3 H274698 5.536 1.636 10.308 0.6656 0.4239 -0.8313 6042TIP3 OH274699 5.002 11.485 13.215 0.5008 -0.9538 -0.0400 6042TIP3 H174700 4.952 11.508 13.137 1.2362 -1.8713 -0.8242 6042TIP3 H274701 4.996 11.562 13.271 -0.3525 -0.4076 -0.8386 6043TIP3 OH274702 10.738 10.251 11.548 0.4230 0.0128 0.1155 6043TIP3 H174703 10.779 10.173 11.513 2.5694 1.0418 0.1715 6043TIP3 H274704 10.659 10.263 11.494 1.3405 -0.8346 -1.4937 6044TIP3 OH274705 5.963 9.165 9.226 -0.4173 0.0420 -0.0844 6044TIP3 H174706 5.980 9.254 9.256 -0.2060 0.6894 -1.9994 6044TIP3 H274707 6.047 9.120 9.237 -0.4703 0.1209 0.6962 6045TIP3 OH274708 3.131 8.587 10.895 -0.4910 -0.2202 -0.3402 6045TIP3 H174709 3.095 8.501 10.873 0.7655 -0.5421 -1.3070 6045TIP3 H274710 3.109 8.642 10.820 1.2854 -0.5348 -1.1572 6046TIP3 OH274711 7.408 8.144 8.811 -0.2091 -0.1567 0.3475 6046TIP3 H174712 7.504 8.143 8.806 0.1428 2.1335 3.7241 6046TIP3 H274713 7.383 8.229 8.774 -0.6665 0.3361 1.7313 6047TIP3 OH274714 5.795 1.657 9.039 0.1072 -0.4497 -0.2861 6047TIP3 H174715 5.779 1.751 9.030 -0.8178 -0.1530 3.2286 6047TIP3 H274716 5.712 1.616 9.018 -0.9606 -0.0368 2.7044 6048TIP3 OH274717 5.257 8.960 8.955 0.0437 0.3165 -0.5287 6048TIP3 H174718 5.166 8.971 8.927 0.5308 2.0026 -1.6223 6048TIP3 H274719 5.307 9.017 8.896 1.7602 -0.2180 0.3499 6049TIP3 OH274720 1.210 7.943 10.966 -0.1418 -0.7736 -0.4833 6049TIP3 H174721 1.220 7.879 11.037 0.6227 0.3286 0.4399 6049TIP3 H274722 1.299 7.956 10.933 -0.2078 0.2242 -0.2802 6050TIP3 OH274723 2.061 8.408 10.561 -0.4832 -0.2328 -0.2902 6050TIP3 H174724 2.103 8.345 10.620 -0.9433 -0.6590 -0.4221 6050TIP3 H274725 2.024 8.474 10.620 -0.7117 -0.5184 -0.1110 6051TIP3 OH274726 8.653 3.203 9.520 -0.7429 -0.8979 -0.5737 6051TIP3 H174727 8.627 3.180 9.609 -0.0273 -1.3112 -0.4550 6051TIP3 H274728 8.572 3.224 9.475 -1.0021 0.5744 0.5162 6052TIP3 OH274729 0.914 11.523 0.602 0.1667 0.2855 0.1437 6052TIP3 H174730 0.873 11.437 0.597 -1.0202 0.9189 -1.7796 6052TIP3 H274731 0.975 11.516 0.677 -1.2398 -1.6035 1.1925 6053TIP3 OH274732 7.420 0.719 0.132 0.1635 0.0951 -0.4721 6053TIP3 H174733 7.478 0.759 0.069 1.3211 -0.7145 0.0494 6053TIP3 H274734 7.376 0.649 0.084 -0.9684 1.1603 -1.0588 6054TIP3 OH274735 2.495 11.071 10.331 0.5057 0.0273 -0.6965 6054TIP3 H174736 2.557 11.097 10.399 0.7495 -1.1271 -0.4633 6054TIP3 H274737 2.434 11.013 10.375 0.1465 -0.0409 -1.2730 6055TIP3 OH274738 9.837 0.430 11.791 0.1535 0.4475 0.1289 6055TIP3 H174739 9.922 0.470 11.813 0.6916 -0.1189 -0.8377 6055TIP3 H274740 9.773 0.488 11.832 0.9510 1.7576 -0.3883 6056TIP3 OH274741 2.175 5.223 1.204 0.1385 -0.0805 -0.3066 6056TIP3 H174742 2.173 5.219 1.108 -1.5494 0.3032 -0.3308 6056TIP3 H274743 2.219 5.305 1.224 -0.7849 0.5674 -0.8253 6057TIP3 OH274744 6.174 4.733 11.605 0.2088 0.0245 0.1016 6057TIP3 H174745 6.247 4.780 11.645 -0.4611 0.5779 0.6823 6057TIP3 H274746 6.122 4.800 11.562 0.1443 -0.3978 -0.5085 6058TIP3 OH274747 7.103 1.037 9.199 0.1494 0.3747 -0.3121 6058TIP3 H174748 7.157 1.001 9.269 -0.7365 -0.0363 0.1812 6058TIP3 H274749 7.148 1.117 9.172 1.6165 -0.5460 -0.7250 6059TIP3 OH274750 0.428 6.185 10.473 0.4043 -0.1716 -0.1955 6059TIP3 H174751 0.519 6.155 10.472 0.6390 0.5170 0.1126 6059TIP3 H274752 0.377 6.106 10.458 1.0081 -0.7568 0.7075 6060TIP3 OH274753 9.639 9.468 3.657 0.2567 0.2111 0.2840 6060TIP3 H174754 9.657 9.542 3.715 1.7774 -1.1240 1.5957 6060TIP3 H274755 9.599 9.508 3.580 -1.0508 2.1519 1.8547 6061TIP3 OH274756 6.957 2.623 11.924 1.0544 -0.2387 -0.0446 6061TIP3 H174757 6.923 2.686 11.988 0.1689 -1.4621 0.7400 6061TIP3 H274758 6.946 2.666 11.839 -0.4450 0.2790 0.3781 6062TIP3 OH274759 4.641 6.994 0.600 -0.6579 0.4718 0.3508 6062TIP3 H174760 4.653 6.907 0.638 -1.0639 -0.0302 -0.6257 6062TIP3 H274761 4.692 6.992 0.519 0.5847 1.6813 1.0602 6063TIP3 OH274762 5.189 7.399 9.333 0.6879 -0.9326 0.0459 6063TIP3 H174763 5.172 7.308 9.312 2.7002 -1.6756 1.3559 6063TIP3 H274764 5.237 7.433 9.258 1.5673 -1.5193 0.3236 6064TIP3 OH274765 1.016 9.409 9.884 -0.0935 -0.2662 -0.3910 6064TIP3 H174766 0.991 9.352 9.810 -2.2081 -0.2870 0.2775 6064TIP3 H274767 1.024 9.496 9.845 -1.8655 -0.1524 -0.5749 6065TIP3 OH274768 10.289 0.288 10.243 -0.2780 -0.0235 0.5872 6065TIP3 H174769 10.275 0.318 10.333 -3.0865 0.3642 0.1006 6065TIP3 H274770 10.201 0.271 10.210 0.6194 0.6350 -2.3705 6066TIP3 OH274771 1.169 8.302 10.320 0.0544 -0.2392 -0.2588 6066TIP3 H174772 1.155 8.266 10.233 -1.4025 -2.2558 0.7293 6066TIP3 H274773 1.181 8.226 10.376 -0.2167 0.9537 1.5123 6067TIP3 OH274774 6.606 7.929 2.352 -0.0561 0.2924 0.2285 6067TIP3 H174775 6.599 8.004 2.293 -0.5008 -0.5267 -0.7845 6067TIP3 H274776 6.701 7.914 2.360 0.0035 0.2413 -0.5059 6068TIP3 OH274777 6.095 0.788 11.713 -0.2155 -0.0995 0.1989 6068TIP3 H174778 6.041 0.866 11.704 -1.1651 -0.7607 0.0461 6068TIP3 H274779 6.048 0.720 11.666 1.7218 -0.2532 -1.6815 6069TIP3 OH274780 9.173 7.134 9.299 0.4906 0.1251 -0.3917 6069TIP3 H174781 9.244 7.175 9.348 0.3989 -2.6636 2.4380 6069TIP3 H274782 9.217 7.082 9.232 1.1066 -0.6781 0.6011 6070TIP3 OH274783 9.017 8.638 10.629 0.0125 0.3481 -0.2992 6070TIP3 H174784 8.979 8.554 10.603 0.9277 -0.1830 0.0484 6070TIP3 H274785 9.029 8.631 10.723 0.5857 0.6663 -0.3457 6071TIP3 OH274786 8.178 3.369 12.196 0.1199 0.4933 -0.0290 6071TIP3 H174787 8.210 3.281 12.213 1.1276 1.3914 3.6653 6071TIP3 H274788 8.085 3.359 12.179 0.2208 -1.3021 0.3338 6072TIP3 OH274789 7.647 1.988 2.591 -0.2113 0.2181 -0.7692 6072TIP3 H174790 7.587 1.975 2.664 -0.3989 -0.2191 -0.9965 6072TIP3 H274791 7.592 2.016 2.519 -0.8518 -3.9020 -2.1523 6073TIP3 OH274792 2.920 0.236 12.436 -0.0287 0.4551 0.0758 6073TIP3 H174793 2.959 0.206 12.354 -1.1562 1.2850 -0.7977 6073TIP3 H274794 2.990 0.288 12.477 0.3442 0.5609 -0.6663 6074TIP3 OH274795 3.433 4.920 0.133 0.0487 -0.3612 0.0284 6074TIP3 H174796 3.385 4.896 0.054 -0.3877 -1.3983 0.5915 6074TIP3 H274797 3.442 4.838 0.182 2.2026 -0.1643 0.0665 6075TIP3 OH274798 2.723 10.785 9.592 0.1286 -0.4472 0.3027 6075TIP3 H174799 2.664 10.853 9.559 0.3529 0.2163 1.2504 6075TIP3 H274800 2.665 10.725 9.640 0.2416 0.2994 1.3834 6076TIP3 OH274801 3.585 7.310 0.042 0.3062 0.3027 0.4753 6076TIP3 H174802 3.514 7.348 -0.009 0.6657 0.3801 0.0214 6076TIP3 H274803 3.556 7.316 0.133 -0.5614 -0.2743 0.2552 6077TIP3 OH274804 7.533 6.352 12.637 0.2174 -0.4295 -0.4317 6077TIP3 H174805 7.560 6.309 12.556 1.3162 0.9643 -0.8549 6077TIP3 H274806 7.607 6.340 12.696 -0.5368 -1.3470 0.3683 6078TIP3 OH274807 3.413 0.043 3.985 -0.6093 -0.3579 0.0498 6078TIP3 H174808 3.485 0.105 3.976 -1.4814 0.8784 1.1253 6078TIP3 H274809 3.454 -0.043 3.978 1.0093 0.3005 0.9005 6079TIP3 OH274810 6.261 1.521 2.403 -0.1536 -0.2442 0.1795 6079TIP3 H174811 6.285 1.451 2.463 1.3870 -0.0932 -0.2117 6079TIP3 H274812 6.345 1.555 2.372 -0.7775 2.4552 1.1360 6080TIP3 OH274813 3.023 7.721 8.056 0.0140 0.1087 -0.2991 6080TIP3 H174814 3.084 7.740 7.985 -0.2027 1.1521 -0.2288 6080TIP3 H274815 2.986 7.636 8.034 -0.5399 0.7096 -1.7904 6081TIP3 OH274816 4.886 1.937 10.695 -0.8066 -0.4683 -0.9629 6081TIP3 H174817 4.914 1.915 10.784 -1.8812 -3.5267 -1.2656 6081TIP3 H274818 4.964 1.976 10.655 0.3964 -1.0865 0.6585 6082TIP3 OH274819 4.040 2.787 11.313 -0.3206 0.1311 0.2726 6082TIP3 H174820 4.018 2.868 11.359 2.4190 0.3132 1.4979 6082TIP3 H274821 3.973 2.779 11.245 -2.4633 1.7530 2.0366 6083TIP3 OH274822 1.334 3.747 9.385 0.4000 0.3804 0.3469 6083TIP3 H174823 1.396 3.820 9.391 -0.3994 1.2667 -1.3831 6083TIP3 H274824 1.310 3.728 9.476 0.8357 2.0915 0.8527 6084TIP3 OH274825 11.005 4.625 9.754 -0.0623 -0.1567 -0.2784 6084TIP3 H174826 11.077 4.656 9.808 0.6684 0.6708 -1.6786 6084TIP3 H274827 10.928 4.672 9.786 0.2607 -0.0543 0.3593 6085TIP3 OH274828 8.640 9.277 9.900 -0.1905 0.0510 -0.3053 6085TIP3 H174829 8.646 9.301 9.993 -1.5105 -0.6439 -0.0207 6085TIP3 H274830 8.725 9.237 9.881 -0.0072 -0.0546 0.6804 6086TIP3 OH274831 5.184 4.286 11.438 0.0806 0.1373 -0.3042 6086TIP3 H174832 5.192 4.193 11.419 -1.4006 -0.2941 0.9834 6086TIP3 H274833 5.110 4.316 11.386 -0.2491 0.2981 0.2495 6087TIP3 OH274834 4.860 10.721 0.187 -0.4828 0.4063 0.1061 6087TIP3 H174835 4.863 10.667 0.265 -0.6778 -0.9201 -0.7705 6087TIP3 H274836 4.925 10.683 0.128 -1.3538 0.4608 -0.9296 6088TIP3 OH274837 3.315 3.083 2.174 -0.5362 -0.0550 0.3453 6088TIP3 H174838 3.268 3.013 2.220 0.6200 -1.4462 -0.4736 6088TIP3 H274839 3.405 3.076 2.207 0.6777 -1.9567 -2.8463 6089TIP3 OH274840 9.171 9.233 12.942 -0.5777 0.4011 0.2035 6089TIP3 H174841 9.155 9.174 13.016 -0.2835 0.8243 0.6076 6089TIP3 H274842 9.237 9.188 12.890 1.0205 1.1763 1.4743 6090TIP3 OH274843 1.942 11.551 9.573 -0.4306 -0.6518 -0.5982 6090TIP3 H174844 1.902 11.559 9.486 2.0083 1.3518 -1.6477 6090TIP3 H274845 1.877 11.589 9.632 -1.5061 -0.6552 -1.7269 6091TIP3 OH274846 3.754 8.629 0.406 -0.1324 -0.1077 0.5784 6091TIP3 H174847 3.753 8.605 0.314 1.0012 -0.4529 0.6372 6091TIP3 H274848 3.703 8.710 0.411 -0.5843 -0.3343 -0.2705 6092TIP3 OH274849 7.587 6.101 12.245 0.3101 0.3998 0.2977 6092TIP3 H174850 7.495 6.115 12.226 0.4611 -0.7103 -1.4479 6092TIP3 H274851 7.588 6.027 12.306 0.0346 0.7773 0.7635 6093TIP3 OH274852 8.211 5.300 11.179 -0.3616 0.3156 -0.0573 6093TIP3 H174853 8.209 5.378 11.124 2.0670 -0.1004 -0.8724 6093TIP3 H274854 8.220 5.333 11.268 -0.0570 0.9745 -0.3249 6094TIP3 OH274855 5.659 2.764 12.265 -0.0836 -0.2261 -0.5465 6094TIP3 H174856 5.686 2.794 12.178 0.1930 -0.7140 -0.6362 6094TIP3 H274857 5.568 2.792 12.273 -0.1650 -0.3277 -1.0689 6095TIP3 OH274858 2.326 0.830 12.153 -0.0192 0.0067 0.1517 6095TIP3 H174859 2.256 0.814 12.216 -2.1962 0.0868 -2.1265 6095TIP3 H274860 2.296 0.905 12.102 2.3779 0.8961 -0.0888 6096TIP3 OH274861 3.586 9.703 9.647 -0.2344 0.1101 0.3008 6096TIP3 H174862 3.538 9.718 9.729 -0.1339 -3.5428 1.1830 6096TIP3 H274863 3.533 9.748 9.581 -2.9184 -0.6832 1.7385 6097TIP3 OH274864 1.395 5.985 3.791 0.4222 0.3386 0.2648 6097TIP3 H174865 1.428 6.070 3.761 0.3218 0.2315 -0.1633 6097TIP3 H274866 1.301 5.988 3.772 0.4307 0.1101 0.1835 6098TIP3 OH274867 10.639 8.998 9.145 0.2703 -0.1684 0.1676 6098TIP3 H174868 10.722 8.954 9.126 0.0847 0.0459 -1.3309 6098TIP3 H274869 10.572 8.930 9.130 0.1243 -0.0905 0.4616 6099TIP3 OH274870 4.882 10.917 9.763 0.6501 -0.0127 0.0921 6099TIP3 H174871 4.797 10.916 9.720 1.0479 1.1207 -0.7627 6099TIP3 H274872 4.893 10.828 9.797 -0.4655 -0.4190 -0.5751 6100TIP3 OH274873 4.868 7.017 11.835 0.3837 -0.3742 0.0670 6100TIP3 H174874 4.847 7.038 11.925 0.3580 1.5695 -0.3542 6100TIP3 H274875 4.958 6.986 11.837 0.9597 1.2524 0.5818 6101TIP3 OH274876 0.602 3.421 11.378 -0.6968 -0.2040 0.3824 6101TIP3 H174877 0.681 3.475 11.377 -1.8951 1.6867 0.4608 6101TIP3 H274878 0.617 3.357 11.447 0.3427 0.8203 1.1443 6102TIP3 OH274879 4.187 0.417 9.699 0.1711 -0.3149 -0.2014 6102TIP3 H174880 4.185 0.491 9.760 0.3833 0.5615 -1.2174 6102TIP3 H274881 4.104 0.423 9.652 0.4322 -0.3809 -0.6755 6103TIP3 OH274882 9.825 2.377 10.404 -0.7185 0.5304 0.4512 6103TIP3 H174883 9.759 2.370 10.335 -0.7248 -1.1249 0.5860 6103TIP3 H274884 9.847 2.286 10.426 0.7864 1.0303 1.1902 6104TIP3 OH274885 7.066 1.316 0.430 -0.4233 -0.0402 -0.4159 6104TIP3 H174886 7.135 1.263 0.391 -0.4641 -2.0621 2.0021 6104TIP3 H274887 7.009 1.339 0.357 -0.2709 -3.1936 -1.6884 6105TIP3 OH274888 11.072 8.648 2.326 0.1878 -0.7284 0.2699 6105TIP3 H174889 11.016 8.681 2.396 -0.4853 -2.2375 0.4816 6105TIP3 H274890 11.160 8.650 2.362 -0.0747 -0.8786 0.9364 6106TIP3 OH274891 6.755 9.663 11.115 -0.2584 0.4045 0.5439 6106TIP3 H174892 6.744 9.752 11.083 0.1582 0.2899 0.0760 6106TIP3 H274893 6.699 9.610 11.058 1.7900 -0.0394 -1.1679 6107TIP3 OH274894 6.350 0.998 0.808 0.5847 0.4705 -0.5970 6107TIP3 H174895 6.259 0.977 0.786 0.6802 -0.4543 -0.1525 6107TIP3 H274896 6.398 0.989 0.726 0.5898 -0.9377 -0.4681 6108TIP3 OH274897 3.863 0.875 2.152 -0.1104 -0.2485 -0.4825 6108TIP3 H174898 3.952 0.905 2.137 0.1917 -0.3048 0.9768 6108TIP3 H274899 3.817 0.952 2.186 -0.3651 -0.4448 -0.3784 6109TIP3 OH274900 3.559 8.253 8.070 -0.1065 0.2818 0.0609 6109TIP3 H174901 3.491 8.297 8.121 -0.4897 -0.1073 -0.1032 6109TIP3 H274902 3.581 8.176 8.122 1.1337 1.0645 0.7373 6110TIP3 OH274903 7.956 1.406 9.490 -0.3499 0.1889 -0.0576 6110TIP3 H174904 7.968 1.471 9.421 3.5644 -0.8274 -0.5556 6110TIP3 H274905 7.927 1.327 9.444 -2.4396 0.7573 0.1942 6111TIP3 OH274906 7.336 9.572 12.015 -0.2275 0.6680 0.0149 6111TIP3 H174907 7.311 9.617 12.095 0.4623 -1.3794 1.4518 6111TIP3 H274908 7.431 9.586 12.008 -0.4120 1.6056 -0.9987 6112TIP3 OH274909 0.953 9.442 10.406 -0.0600 -0.2194 0.3010 6112TIP3 H174910 0.938 9.438 10.312 -1.7239 -2.3676 0.5689 6112TIP3 H274911 0.956 9.350 10.434 -2.3505 0.3131 2.6894 6113TIP3 OH274912 3.454 8.230 9.015 -0.6652 0.1954 -0.3352 6113TIP3 H174913 3.533 8.280 8.994 0.2720 -0.2994 1.7874 6113TIP3 H274914 3.442 8.241 9.109 -2.0186 -1.3323 -0.2779 6114TIP3 OH274915 10.788 9.410 12.632 0.1007 0.5208 0.3310 6114TIP3 H174916 10.698 9.426 12.604 0.3442 -1.3153 -1.7419 6114TIP3 H274917 10.781 9.395 12.726 -2.1977 -2.1371 -0.1520 6115TIP3 OH274918 3.601 9.799 1.960 0.2618 -0.3139 -0.4894 6115TIP3 H174919 3.617 9.841 2.045 1.1471 0.8995 -1.2290 6115TIP3 H274920 3.531 9.852 1.921 -0.8467 -1.4639 -0.1399 6116TIP3 OH274921 4.912 9.451 11.305 0.1835 -0.2114 0.3859 6116TIP3 H174922 4.952 9.407 11.231 0.0069 0.3015 -0.0185 6116TIP3 H274923 4.820 9.426 11.301 0.3237 -0.8781 0.9463 6117TIP3 OH274924 10.886 7.427 0.649 -0.7696 0.0707 0.4820 6117TIP3 H174925 10.805 7.432 0.701 -0.8707 -0.5179 0.3905 6117TIP3 H274926 10.866 7.474 0.568 -0.7749 0.5660 0.7713 6118TIP3 OH274927 5.759 4.326 2.878 0.5188 -0.1094 -0.5505 6118TIP3 H174928 5.745 4.305 2.786 -0.8602 1.3501 -0.7282 6118TIP3 H274929 5.715 4.256 2.926 0.6249 -0.4913 -1.0005 6119TIP3 OH274930 3.514 6.841 10.679 -0.0263 0.5113 0.1419 6119TIP3 H174931 3.586 6.828 10.741 1.2759 0.5851 -1.3167 6119TIP3 H274932 3.555 6.842 10.593 -1.9333 -1.0069 -0.8805 6120TIP3 OH274933 3.572 8.178 8.431 -0.4290 -0.0338 -0.1602 6120TIP3 H174934 3.614 8.111 8.378 -0.0820 0.1461 -0.1127 6120TIP3 H274935 3.496 8.206 8.379 -1.2343 -1.2521 0.2993 6121TIP3 OH274936 5.409 7.133 9.362 0.2270 -0.4777 0.5467 6121TIP3 H174937 5.317 7.122 9.339 -0.9741 0.7679 4.0997 6121TIP3 H274938 5.445 7.191 9.294 -2.3422 1.2297 0.5247 6122TIP3 OH274939 3.306 5.053 10.365 -0.3218 0.0680 0.0688 6122TIP3 H174940 3.401 5.048 10.372 -0.3201 0.6240 0.5183 6122TIP3 H274941 3.277 4.961 10.364 0.2023 -0.0997 0.1391 6123TIP3 OH274942 5.648 0.132 10.733 0.1007 0.2212 0.2309 6123TIP3 H174943 5.576 0.072 10.711 2.5313 -2.8817 -0.0361 6123TIP3 H274944 5.681 0.099 10.816 1.3673 1.4111 0.2219 6124TIP3 OH274945 4.747 1.239 9.081 -0.1048 0.1623 -0.5599 6124TIP3 H174946 4.838 1.209 9.081 0.1404 0.8952 -0.7179 6124TIP3 H274947 4.722 1.242 8.989 -0.0263 0.7327 -0.5663 6125TIP3 OH274948 2.458 1.220 1.178 -0.2820 -0.2811 -0.2728 6125TIP3 H174949 2.390 1.234 1.112 -0.4115 0.5404 0.0228 6125TIP3 H274950 2.525 1.169 1.133 -0.2591 0.4787 -1.1202 6126TIP3 OH274951 9.584 10.949 1.110 -0.4381 -0.6209 -0.1954 6126TIP3 H174952 9.520 10.879 1.127 1.7452 -2.4825 0.9551 6126TIP3 H274953 9.601 10.988 1.195 -0.9930 0.7656 -0.7004 6127TIP3 OH274954 6.334 7.963 11.111 0.3368 0.0644 -1.0321 6127TIP3 H174955 6.363 8.052 11.096 -0.2457 0.5032 0.2882 6127TIP3 H274956 6.338 7.921 11.025 1.5527 1.0639 -1.4859 6128TIP3 OH274957 9.060 1.327 13.452 0.7036 -0.5874 -0.0411 6128TIP3 H174958 9.028 1.237 13.460 0.8606 -0.4977 2.2458 6128TIP3 H274959 9.154 1.319 13.440 0.7293 -0.7218 0.2630 6129TIP3 OH274960 2.327 5.877 9.871 0.3481 0.1321 0.2384 6129TIP3 H174961 2.317 5.786 9.844 1.2645 -0.1189 0.7174 6129TIP3 H274962 2.239 5.914 9.864 0.3372 -0.1845 -2.0881 6130TIP3 OH274963 0.463 8.638 9.608 -0.3332 0.6740 -0.7019 6130TIP3 H174964 0.489 8.729 9.591 -0.0824 0.7532 0.0230 6130TIP3 H274965 0.418 8.643 9.693 2.2576 -0.2824 0.8228 6131TIP3 OH274966 2.353 7.046 2.446 0.0067 -0.5359 0.0905 6131TIP3 H174967 2.385 6.990 2.375 1.2369 -1.4557 1.3310 6131TIP3 H274968 2.317 6.985 2.510 0.7993 0.1058 1.1778 6132TIP3 OH274969 7.041 6.829 9.702 0.2436 0.0145 -0.0788 6132TIP3 H174970 6.987 6.750 9.706 -0.0867 0.2206 -0.4147 6132TIP3 H274971 7.019 6.877 9.782 0.2614 -0.1132 0.0035 6133TIP3 OH274972 6.267 8.024 -0.021 -0.5732 -0.0977 -0.0895 6133TIP3 H174973 6.327 8.007 0.052 0.7788 -0.9770 -1.3656 6133TIP3 H274974 6.188 7.975 0.001 -0.2682 -0.1886 0.8675 6134TIP3 OH274975 1.595 6.806 1.502 0.0331 -0.4738 0.3513 6134TIP3 H174976 1.542 6.762 1.435 2.8980 -2.2021 -0.9508 6134TIP3 H274977 1.588 6.749 1.578 0.1809 -0.8191 0.1113 6135TIP3 OH274978 11.351 2.063 9.432 -0.2095 -0.4298 -0.4286 6135TIP3 H174979 11.435 2.083 9.474 -0.7510 -0.3471 0.6441 6135TIP3 H274980 11.375 2.033 9.344 0.9036 0.1983 -0.3625 6136TIP3 OH274981 0.081 6.261 12.745 0.0357 -0.0079 -0.6745 6136TIP3 H174982 0.096 6.248 12.651 -0.8044 -0.2640 -0.7783 6136TIP3 H274983 0.075 6.356 12.756 -0.6546 -0.0118 -1.0048 6137TIP3 OH274984 8.880 1.058 10.903 0.1975 -0.2222 0.6434 6137TIP3 H174985 8.887 1.005 10.823 -0.4119 -0.2769 0.6231 6137TIP3 H274986 8.816 1.126 10.882 0.9196 0.4915 0.6955 6138TIP3 OH274987 7.776 0.796 9.306 -0.6774 -0.3649 -0.0256 6138TIP3 H174988 7.695 0.787 9.356 -1.0265 2.3395 0.0390 6138TIP3 H274989 7.753 0.854 9.233 1.3683 1.2399 0.5138 6139TIP3 OH274990 3.463 5.772 9.126 -0.2776 -0.2036 -0.7333 6139TIP3 H174991 3.475 5.839 9.194 -1.2748 0.2317 -0.9662 6139TIP3 H274992 3.450 5.822 9.045 -2.5379 -0.6072 -0.6721 6140TIP3 OH274993 9.058 7.624 3.476 0.1026 -0.3504 0.4090 6140TIP3 H174994 8.991 7.640 3.410 0.6958 0.3455 -0.0352 6140TIP3 H274995 9.009 7.587 3.551 -0.7775 0.1793 0.1143 6141TIP3 OH274996 4.205 5.095 1.494 -0.4945 0.3781 0.4049 6141TIP3 H174997 4.233 5.058 1.411 1.3187 0.2543 1.0344 6141TIP3 H274998 4.157 5.024 1.537 0.2845 -0.2128 0.3011 6142TIP3 OH274999 3.726 7.502 11.680 0.2860 0.0218 0.2593 6142TIP3 H175000 3.643 7.546 11.663 -0.6524 -1.1770 1.4794 6142TIP3 H275001 3.756 7.538 11.763 1.4225 1.0085 -0.5418 6143TIP3 OH275002 4.031 3.193 10.134 0.3475 -0.2576 0.4487 6143TIP3 H175003 4.031 3.288 10.121 -1.1447 -0.2840 0.0598 6143TIP3 H275004 4.008 3.181 10.226 1.2321 -0.2325 0.6739 6144TIP3 OH275005 8.282 9.237 10.159 0.4212 -0.8149 -0.1734 6144TIP3 H175006 8.361 9.238 10.214 -0.1090 -3.9033 0.8388 6144TIP3 H275007 8.231 9.312 10.189 3.0680 1.6267 -1.2164 6145TIP3 OH275008 4.916 8.904 12.289 0.7071 -0.2821 0.7913 6145TIP3 H175009 4.843 8.963 12.306 0.3900 -0.2177 -0.6689 6145TIP3 H275010 4.894 8.862 12.206 2.4635 -0.0480 0.1690 6146TIP3 OH275011 10.466 9.445 9.419 -0.0251 -0.6736 0.0739 6146TIP3 H175012 10.547 9.400 9.442 0.9300 -0.1312 -1.9937 6146TIP3 H275013 10.494 9.529 9.382 -1.4689 -0.7695 -1.3586 6147TIP3 OH275014 2.550 3.916 9.327 0.4028 -0.3495 -0.0670 6147TIP3 H175015 2.488 3.988 9.336 0.0640 -0.7296 0.7252 6147TIP3 H275016 2.514 3.862 9.256 -0.2606 -0.6522 0.4949 6148TIP3 OH275017 3.047 4.418 0.881 0.1190 -0.4141 0.7684 6148TIP3 H175018 3.021 4.341 0.932 0.7910 -0.5297 0.9541 6148TIP3 H275019 3.099 4.382 0.809 1.0548 -0.0846 1.2672 6149TIP3 OH275020 7.412 5.953 1.178 0.7716 0.1527 0.0171 6149TIP3 H175021 7.470 6.016 1.220 -1.0751 1.6544 0.4412 6149TIP3 H275022 7.330 5.958 1.228 0.0339 -1.4080 -0.9397 6150TIP3 OH275023 2.818 9.177 9.236 -0.2158 -0.1087 0.2580 6150TIP3 H175024 2.789 9.240 9.170 -1.6875 -0.5848 0.4222 6150TIP3 H275025 2.740 9.160 9.289 1.0797 0.8440 2.6229 6151TIP3 OH275026 7.654 1.186 12.366 -0.1500 0.2618 -0.3005 6151TIP3 H175027 7.655 1.141 12.281 -1.2113 0.4893 -0.4585 6151TIP3 H275028 7.676 1.276 12.345 3.2472 -0.3249 0.1800 6152TIP3 OH275029 6.399 7.570 9.540 0.1196 0.0623 0.2549 6152TIP3 H175030 6.358 7.484 9.546 0.3895 -0.0490 0.5644 6152TIP3 H275031 6.326 7.630 9.526 0.1560 -0.4856 -3.0604 6153TIP3 OH275032 0.406 1.388 9.506 0.1279 -0.1058 -0.1320 6153TIP3 H175033 0.368 1.419 9.425 -0.3697 -0.9214 -0.2253 6153TIP3 H275034 0.423 1.295 9.491 0.6323 -0.1262 0.4763 6154TIP3 OH275035 5.787 8.388 11.951 -0.3720 -0.7883 0.2978 6154TIP3 H175036 5.839 8.429 11.881 1.0793 -3.5617 -0.3899 6154TIP3 H275037 5.851 8.338 12.002 -1.7530 -0.6460 2.3077 6155TIP3 OH275038 7.009 11.615 11.375 -0.0882 -0.5066 0.0895 6155TIP3 H175039 7.100 11.625 11.346 -0.0849 -1.0153 -0.0966 6155TIP3 H275040 7.015 11.556 11.450 -0.1562 0.3497 0.7827 6156TIP3 OH275041 5.480 9.642 10.410 0.0987 -0.8455 0.3477 6156TIP3 H175042 5.539 9.592 10.467 -0.8894 -2.6709 -0.1754 6156TIP3 H275043 5.527 9.724 10.395 1.2887 -1.1282 2.1296 6157TIP3 OH275044 6.431 7.575 9.274 -0.3562 -0.2861 0.3792 6157TIP3 H175045 6.381 7.530 9.343 -0.1939 -1.3136 -0.1540 6157TIP3 H275046 6.522 7.551 9.291 -0.0967 0.9793 0.9022 6158TIP3 OH275047 8.205 7.372 8.594 -0.4553 0.0875 -0.1939 6158TIP3 H175048 8.247 7.441 8.543 0.2073 -0.0457 0.1687 6158TIP3 H275049 8.259 7.362 8.671 -2.3440 1.4520 1.4199 6159TIP3 OH275050 8.110 4.904 8.982 0.2114 0.1834 0.3281 6159TIP3 H175051 8.112 4.993 8.947 1.9487 -0.5896 -1.7889 6159TIP3 H275052 8.151 4.910 9.068 -0.1218 1.4768 0.4101 6160TIP3 OH275053 6.931 8.878 8.453 -0.4996 0.8316 -0.1618 6160TIP3 H175054 6.850 8.853 8.497 0.2368 0.5780 1.1035 6160TIP3 H275055 6.937 8.819 8.378 -1.6267 1.0552 -0.4422 6161TIP3 OH275056 1.069 6.189 9.576 -0.0210 0.1612 -0.0940 6161TIP3 H175057 1.059 6.269 9.628 0.1081 0.5696 -0.6817 6161TIP3 H275058 1.024 6.121 9.627 1.9813 0.0368 1.6410 6162TIP3 OH275059 0.498 11.440 10.530 -0.2624 0.0243 -0.1138 6162TIP3 H175060 0.460 11.352 10.535 -0.7615 0.1603 -1.1999 6162TIP3 H275061 0.588 11.429 10.562 0.0674 -1.1368 -1.3555 6163TIP3 OH275062 7.780 4.096 9.698 0.3703 -0.6155 0.5326 6163TIP3 H175063 7.847 4.090 9.766 -1.2935 1.1427 2.4586 6163TIP3 H275064 7.717 4.027 9.721 0.4202 -0.8459 -0.0008 6164TIP3 OH275065 6.766 5.060 11.041 -0.2239 0.1658 0.3615 6164TIP3 H175066 6.833 5.129 11.034 0.3376 -0.4392 -0.4012 6164TIP3 H275067 6.808 4.982 11.004 -1.6146 -0.0515 -0.8523 6165TIP3 OH275068 3.117 6.058 11.175 -0.0139 -0.1566 0.1791 6165TIP3 H175069 3.198 6.007 11.176 0.6968 0.9256 1.2463 6165TIP3 H275070 3.049 5.996 11.201 0.5332 -0.9902 -0.3519 6166TIP3 OH275071 0.667 3.275 11.658 0.1529 1.3819 -0.6146 6166TIP3 H175072 0.661 3.339 11.728 -0.8659 0.6548 0.0044 6166TIP3 H275073 0.578 3.238 11.653 0.4785 0.7013 -1.5880 6167TIP3 OH275074 3.022 0.846 1.255 0.4519 0.2641 0.5497 6167TIP3 H175075 3.055 0.879 1.339 -0.6692 0.0519 1.0967 6167TIP3 H275076 3.012 0.924 1.201 -1.5112 0.7962 1.5906 6168TIP3 OH275077 9.236 6.784 9.330 0.1150 0.1323 -0.2659 6168TIP3 H175078 9.281 6.728 9.266 -1.1370 -1.5299 0.2523 6168TIP3 H275079 9.224 6.728 9.407 -1.1107 1.1400 0.3128 6169TIP3 OH275080 4.055 5.274 13.192 -0.4105 -0.2302 0.0696 6169TIP3 H175081 4.013 5.203 13.240 0.8666 -0.9301 0.1832 6169TIP3 H275082 4.033 5.257 13.101 0.0961 -0.9337 0.0694 6170TIP3 OH275083 4.519 8.436 3.396 0.0839 -0.1483 0.9618 6170TIP3 H175084 4.508 8.458 3.304 0.5476 3.7901 1.6666 6170TIP3 H275085 4.487 8.346 3.404 -1.7411 0.0239 -2.6513 6171TIP3 OH275086 2.918 10.072 0.157 -0.3453 -0.4474 0.3084 6171TIP3 H175087 3.002 10.114 0.174 -0.0510 -0.8401 -0.1481 6171TIP3 H275088 2.934 10.016 0.081 -0.9983 -0.5858 0.2659 6172TIP3 OH275089 11.502 6.385 0.224 -0.1090 -0.3191 -0.4625 6172TIP3 H175090 11.427 6.374 0.166 -0.0193 2.6045 -1.3107 6172TIP3 H275091 11.494 6.315 0.289 -4.1933 0.5143 0.1644 6173TIP3 OH275092 10.615 8.806 13.278 -0.1611 0.0879 0.1326 6173TIP3 H175093 10.607 8.759 13.361 0.1190 -1.0466 -0.4623 6173TIP3 H275094 10.525 8.828 13.254 -0.6668 -2.7116 -0.9793 6174TIP3 OH275095 3.061 10.298 11.445 -0.1153 0.3814 0.1835 6174TIP3 H175096 3.059 10.282 11.539 1.1895 -0.2618 0.1239 6174TIP3 H275097 3.139 10.251 11.414 0.4889 2.0289 -0.9500 6175TIP3 OH275098 2.576 10.767 1.285 0.0968 0.0610 0.1687 6175TIP3 H175099 2.570 10.672 1.290 -1.2331 0.1611 1.1624 6175TIP3 H275100 2.594 10.795 1.375 -2.2382 0.8695 0.4433 6176TIP3 OH275101 5.097 9.701 8.934 -1.1237 -0.4108 0.5845 6176TIP3 H175102 5.052 9.702 8.850 0.7909 -0.7792 -0.4991 6176TIP3 H275103 5.151 9.622 8.931 1.0364 0.9768 0.9865 6177TIP3 OH275104 7.559 0.228 1.703 0.3620 -0.3931 0.4622 6177TIP3 H175105 7.554 0.287 1.778 -0.3288 -1.4439 1.2741 6177TIP3 H275106 7.472 0.189 1.696 -0.5466 1.7953 -2.7120 6178TIP3 OH275107 5.119 11.433 10.200 0.3371 0.1027 0.4128 6178TIP3 H175108 5.194 11.432 10.260 -0.0088 0.7813 0.8751 6178TIP3 H275109 5.103 11.526 10.184 1.2880 -0.0678 -1.8488 6179TIP3 OH275110 5.867 11.431 11.875 -0.2879 -0.2034 -0.2632 6179TIP3 H175111 5.820 11.356 11.913 -1.0987 0.5503 0.2442 6179TIP3 H275112 5.928 11.391 11.812 -2.0255 -1.1980 -1.4088 6180TIP3 OH275113 6.085 2.638 9.785 0.3190 0.4167 0.2935 6180TIP3 H175114 6.129 2.637 9.870 -2.1331 -0.0171 1.6292 6180TIP3 H275115 6.080 2.731 9.762 0.6945 0.5590 0.7652 6181TIP3 OH275116 0.572 6.075 9.655 0.1342 -0.8764 0.5520 6181TIP3 H175117 0.598 6.112 9.739 -0.0928 -1.2886 0.8068 6181TIP3 H275118 0.527 5.994 9.677 -0.6652 -0.5812 0.0775 6182TIP3 OH275119 7.724 4.671 9.566 -0.5435 -0.0089 -0.4047 6182TIP3 H175120 7.742 4.646 9.475 -0.3125 0.3697 -0.4641 6182TIP3 H275121 7.714 4.766 9.563 0.4728 0.1246 0.1311 6183TIP3 OH275122 7.506 0.314 3.004 -0.7440 0.4274 0.5290 6183TIP3 H175123 7.455 0.233 2.999 0.8567 -0.6713 1.1034 6183TIP3 H275124 7.514 0.342 2.913 -1.8202 0.2814 0.3775 6184TIP3 OH275125 6.509 10.926 10.772 -0.4656 0.4739 -0.0603 6184TIP3 H175126 6.518 10.986 10.846 -0.2600 -2.9358 2.9602 6184TIP3 H275127 6.592 10.879 10.768 -0.9415 -0.3364 -1.6443 6185TIP3 OH275128 8.120 2.037 13.226 -0.0244 -0.1026 0.6167 6185TIP3 H175129 8.164 2.023 13.310 -0.7265 -1.5384 0.7885 6185TIP3 H275130 8.148 1.962 13.172 0.4440 0.8184 -0.4614 6186TIP3 OH275131 9.797 3.941 2.753 0.3683 -0.4484 0.6354 6186TIP3 H175132 9.715 3.894 2.736 1.0572 -1.1544 -0.8826 6186TIP3 H275133 9.791 4.019 2.699 2.2934 -2.3917 -2.7097 6187TIP3 OH275134 7.441 7.542 12.579 -0.3511 0.4428 -0.1865 6187TIP3 H175135 7.432 7.497 12.663 0.8218 0.5605 0.0237 6187TIP3 H275136 7.476 7.628 12.601 -1.7721 1.1805 -0.6571 6188TIP3 OH275137 8.266 8.242 0.371 -0.0128 -0.3807 -0.4838 6188TIP3 H175138 8.250 8.182 0.443 1.3784 -0.3194 -0.0829 6188TIP3 H275139 8.198 8.223 0.307 -2.4617 0.8398 1.5952 6189TIP3 OH275140 6.627 6.084 9.068 -0.2202 0.2710 -0.8721 6189TIP3 H175141 6.720 6.069 9.051 -0.2158 0.4279 -0.9951 6189TIP3 H275142 6.582 6.036 8.999 -0.2204 0.4279 -0.9842 6190TIP3 OH275143 9.780 8.638 9.363 -0.1128 -0.4831 0.0481 6190TIP3 H175144 9.827 8.706 9.411 -0.9354 -0.1638 0.4291 6190TIP3 H275145 9.749 8.578 9.431 0.3573 -1.0866 -0.2625 6191TIP3 OH275146 10.742 7.957 0.921 -0.1337 0.1975 0.2580 6191TIP3 H175147 10.720 7.977 0.830 -2.0524 -0.5670 0.4894 6191TIP3 H275148 10.837 7.951 0.922 -0.0588 0.2205 -1.7069 6192TIP3 OH275149 7.488 9.002 2.652 -0.4789 0.1149 0.6512 6192TIP3 H175150 7.576 9.032 2.672 -0.5656 -1.3551 3.7973 6192TIP3 H275151 7.431 9.072 2.685 -0.5732 0.7207 -0.7064 6193TIP3 OH275152 6.578 9.310 10.666 0.0471 -0.0553 0.1071 6193TIP3 H175153 6.652 9.357 10.628 -1.1468 1.8818 0.0107 6193TIP3 H275154 6.529 9.279 10.590 0.4762 -0.9080 0.1660 6194TIP3 OH275155 1.934 6.885 11.405 -0.0337 0.1786 -0.1986 6194TIP3 H175156 1.970 6.846 11.485 -0.8788 -0.5137 -0.1406 6194TIP3 H275157 1.935 6.979 11.422 -1.1085 -0.0020 1.0509 6195TIP3 OH275158 7.706 5.993 12.882 -0.1874 -0.4404 0.0303 6195TIP3 H175159 7.713 5.937 12.959 -0.0579 -1.6628 -0.8428 6195TIP3 H275160 7.776 6.058 12.894 -1.3850 0.6149 1.8585 6196TIP3 OH275161 4.371 4.335 0.955 1.0068 -0.7186 -0.5286 6196TIP3 H175162 4.342 4.247 0.930 -1.3997 -0.5010 1.1581 6196TIP3 H275163 4.348 4.390 0.881 -3.5722 -0.5123 0.7605 6197TIP3 OH275164 7.730 8.694 10.291 -0.4358 -0.6328 0.6851 6197TIP3 H175165 7.677 8.727 10.219 1.5059 -0.7519 -0.8722 6197TIP3 H275166 7.817 8.730 10.276 -0.0421 -0.3436 3.2236 6198TIP3 OH275167 11.476 4.761 10.218 -0.2577 -0.4669 -0.7033 6198TIP3 H175168 11.529 4.693 10.175 -1.4777 -1.9136 -0.0398 6198TIP3 H275169 11.398 4.714 10.249 -1.7593 1.4913 -1.3013 6199TIP3 OH275170 6.780 0.988 0.892 0.1681 -0.1431 0.1830 6199TIP3 H175171 6.815 0.907 0.853 1.5220 0.9366 -0.9648 6199TIP3 H275172 6.738 0.959 0.973 0.4318 -2.0209 -0.2922 6200TIP3 OH275173 6.510 1.457 13.000 -0.2138 -0.4430 -0.2537 6200TIP3 H175174 6.581 1.496 12.948 0.4178 0.4782 1.2446 6200TIP3 H275175 6.435 1.456 12.940 0.5691 0.2656 -1.2974 6201TIP3 OH275176 7.370 1.150 11.683 0.0346 0.2567 -0.3420 6201TIP3 H175177 7.282 1.131 11.717 0.0923 -1.2734 -0.9986 6201TIP3 H275178 7.411 1.065 11.671 1.5312 0.9389 -0.3100 6202TIP3 OH275179 6.674 2.702 9.967 -0.2766 0.3220 0.3301 6202TIP3 H175180 6.741 2.657 9.916 -0.2418 -0.3794 0.9729 6202TIP3 H275181 6.621 2.749 9.903 -0.4089 -0.7727 -0.3797 6203TIP3 OH275182 6.086 6.655 9.066 0.0143 0.7965 0.3388 6203TIP3 H175183 6.067 6.571 9.107 -2.1653 1.3089 0.4989 6203TIP3 H275184 6.053 6.645 8.976 2.6179 0.4676 -0.6598 6204TIP3 OH275185 2.572 2.337 13.537 0.5676 0.0974 0.2492 6204TIP3 H175186 2.623 2.273 13.487 3.2205 1.7939 0.5636 6204TIP3 H275187 2.517 2.380 13.472 -1.3062 -2.4062 0.0393 6205TIP3 OH275188 2.122 8.374 10.084 0.2237 0.2734 -0.2908 6205TIP3 H175189 2.210 8.409 10.100 -0.4372 2.3307 -0.8763 6205TIP3 H275190 2.091 8.347 10.170 1.4481 -0.5542 -0.0920 6206TIP3 OH275191 3.134 3.316 2.597 -0.4176 0.4902 0.0101 6206TIP3 H175192 3.145 3.293 2.505 -0.4512 2.2538 -0.4717 6206TIP3 H275193 3.187 3.252 2.644 1.0973 0.6463 -1.3636 6207TIP3 OH275194 6.344 8.882 10.715 0.3438 0.3085 0.2922 6207TIP3 H175195 6.343 8.790 10.743 -2.0000 -0.3071 -1.4841 6207TIP3 H275196 6.383 8.880 10.627 2.7176 1.4698 1.2179 6208TIP3 OH275197 9.395 1.282 13.436 0.1336 -0.2220 -0.0719 6208TIP3 H175198 9.351 1.199 13.422 1.3275 -0.7322 -0.9343 6208TIP3 H275199 9.435 1.304 13.352 3.1474 -0.7739 1.0573 6209TIP3 OH275200 8.709 4.436 9.102 0.1432 0.0069 0.4422 6209TIP3 H175201 8.724 4.367 9.037 -3.4668 -1.2370 0.6808 6209TIP3 H275202 8.718 4.517 9.054 1.5883 -0.7200 -0.5749 6210TIP3 OH275203 6.757 7.964 10.443 0.1728 -0.1397 0.1860 6210TIP3 H175204 6.716 8.049 10.459 0.5831 -0.0485 0.7518 6210TIP3 H275205 6.837 7.984 10.396 0.1542 -0.2335 0.1132 6211TIP3 OH275206 8.450 5.762 3.373 0.6949 0.0987 -0.0405 6211TIP3 H175207 8.410 5.768 3.460 1.7866 0.0766 0.4765 6211TIP3 H275208 8.460 5.852 3.345 -1.2629 0.0847 -0.9243 6212TIP3 OH275209 9.131 1.112 10.857 -0.5372 -0.2471 0.0757 6212TIP3 H175210 9.039 1.093 10.875 -1.1103 -0.1380 -2.3574 6212TIP3 H275211 9.147 1.197 10.898 -0.8574 -1.1958 2.3269 6213TIP3 OH275212 5.380 6.371 8.905 0.2584 -0.2650 0.2750 6213TIP3 H175213 5.455 6.430 8.897 0.7251 -0.7414 0.9806 6213TIP3 H275214 5.341 6.369 8.818 0.4716 0.7667 0.1511 6214TIP3 OH275215 5.728 9.200 8.701 -0.4292 -0.0367 0.0865 6214TIP3 H175216 5.804 9.193 8.644 0.4434 -0.7988 1.2991 6214TIP3 H275217 5.680 9.118 8.688 -0.7138 0.1728 -0.2062 6215TIP3 OH275218 6.580 10.506 9.984 -0.0727 0.3252 -0.1338 6215TIP3 H175219 6.570 10.508 9.889 1.6836 -0.0286 -0.3638 6215TIP3 H275220 6.640 10.577 10.004 0.8749 -0.6207 0.5005 6216TIP3 OH275221 1.080 8.987 10.733 0.2783 -0.2719 -0.6209 6216TIP3 H175222 1.103 9.003 10.642 1.4030 1.3235 -0.1089 6216TIP3 H275223 1.162 8.960 10.774 0.5492 2.0026 0.4999 6217TIP3 OH275224 6.683 5.809 9.377 -0.1716 0.5086 0.4252 6217TIP3 H175225 6.727 5.785 9.459 -0.5753 -1.2930 0.1489 6217TIP3 H275226 6.607 5.752 9.373 0.1821 0.1065 -1.5034 6218TIP3 OH275227 7.094 11.289 9.310 -0.5012 -0.1455 0.2495 6218TIP3 H175228 7.130 11.356 9.368 0.3038 1.2207 -1.6961 6218TIP3 H275229 7.121 11.317 9.222 -0.0169 -3.1315 -0.6523 6219TIP3 OH275230 5.677 1.771 8.574 -0.3992 -0.0642 -0.2001 6219TIP3 H175231 5.747 1.800 8.633 0.0117 -0.9048 -0.2550 6219TIP3 H275232 5.724 1.737 8.497 -0.9132 0.5947 -0.8213 6220TIP3 OH275233 9.159 6.409 0.271 0.2359 -1.0465 0.3276 6220TIP3 H175234 9.200 6.488 0.235 1.2405 -1.5792 0.2531 6220TIP3 H275235 9.106 6.375 0.199 -0.6146 -0.1708 0.5257 6221TIP3 OH275236 5.036 3.418 1.378 -0.3648 -0.5232 -0.2419 6221TIP3 H175237 4.988 3.351 1.426 0.1488 1.4625 3.4138 6221TIP3 H275238 4.971 3.486 1.360 0.4382 1.1975 2.7832 6222TIP3 OH275239 5.454 8.655 0.962 -0.2977 -0.1557 -0.3469 6222TIP3 H175240 5.449 8.576 0.908 0.9791 0.6635 -1.7501 6222TIP3 H275241 5.365 8.667 0.995 -0.5606 -2.0217 -0.3156 6223TIP3 OH275242 9.899 1.392 0.469 -0.2726 0.2962 -0.6144 6223TIP3 H175243 9.840 1.405 0.543 1.3764 -1.4785 1.1018 6223TIP3 H275244 9.961 1.465 0.474 0.7426 -0.6264 0.7140 6224TIP3 OH275245 3.963 9.117 11.601 0.3955 0.0166 0.1788 6224TIP3 H175246 3.918 9.092 11.520 0.3594 0.0732 0.1811 6224TIP3 H275247 3.992 9.034 11.639 0.1329 -0.0359 0.2676 6225TIP3 OH275248 7.844 3.855 2.327 -0.0050 -0.2654 -0.3518 6225TIP3 H175249 7.883 3.913 2.262 -1.2228 1.4169 0.3369 6225TIP3 H275250 7.749 3.867 2.316 -0.2472 -0.0267 1.6133 6226TIP3 OH275251 9.455 6.661 12.255 0.3904 -0.1099 -0.3908 6226TIP3 H175252 9.519 6.590 12.259 -0.0650 -0.5982 -1.4011 6226TIP3 H275253 9.495 6.727 12.199 0.2253 -0.1971 -0.6141 6227TIP3 OH275254 5.526 3.449 1.009 0.0185 0.6670 -0.0325 6227TIP3 H175255 5.599 3.499 0.972 0.7464 -0.3108 0.0232 6227TIP3 H275256 5.493 3.397 0.936 -0.2042 0.6222 0.0996 6228TIP3 OH275257 6.241 8.302 12.267 0.3637 -0.9193 -0.3336 6228TIP3 H175258 6.205 8.332 12.351 2.5895 -1.7642 1.0033 6228TIP3 H275259 6.175 8.328 12.202 -2.0900 -1.3883 1.7799 6229TIP3 OH275260 5.395 1.703 2.451 -0.5857 -0.0063 0.5160 6229TIP3 H175261 5.393 1.692 2.546 -3.4662 -2.1142 0.3461 6229TIP3 H275262 5.412 1.615 2.417 -2.6482 0.0522 -0.8769 6230TIP3 OH275263 9.393 6.086 11.068 0.2274 0.2660 0.4056 6230TIP3 H175264 9.326 6.020 11.087 0.2370 0.0928 -0.1443 6230TIP3 H275265 9.461 6.038 11.021 0.1620 0.6954 -0.1364 6231TIP3 OH275266 5.793 10.042 11.434 -0.0694 0.0965 0.2188 6231TIP3 H175267 5.838 9.960 11.412 2.7782 2.0248 -1.8164 6231TIP3 H275268 5.835 10.072 11.514 0.4142 0.5917 -0.2142 6232TIP3 OH275269 2.707 10.991 4.702 -0.1236 0.1550 -0.3800 6232TIP3 H175270 2.786 10.955 4.743 0.0486 -0.8441 -1.5156 6232TIP3 H275271 2.636 10.960 4.758 0.2054 0.2462 0.1057 6233TIP3 OH275272 7.734 7.770 8.796 -0.0548 0.3030 0.0315 6233TIP3 H175273 7.662 7.803 8.743 -0.7003 -0.4217 0.4390 6233TIP3 H275274 7.810 7.772 8.737 -0.3865 1.1337 -0.3750 6234TIP3 OH275275 5.808 6.111 8.534 -0.3688 0.3969 0.1168 6234TIP3 H175276 5.733 6.169 8.549 -0.4864 0.0125 1.0573 6234TIP3 H275277 5.884 6.169 8.540 -0.6169 1.3573 -3.5693 6235TIP3 OH275278 10.116 6.542 12.380 -0.2232 -0.5549 -0.2290 6235TIP3 H175279 10.125 6.599 12.303 0.7846 0.9739 0.9524 6235TIP3 H275280 10.204 6.536 12.416 -0.6185 -1.5056 0.6341 6236TIP3 OH275281 10.604 10.983 8.890 -0.7753 0.1027 0.1823 6236TIP3 H175282 10.633 10.980 8.981 -2.5782 -1.5223 0.7614 6236TIP3 H275283 10.550 11.062 8.885 0.6431 1.1211 0.0221 6237TIP3 OH275284 9.290 8.497 10.977 0.2239 -0.0643 -0.3935 6237TIP3 H175285 9.329 8.453 10.902 2.8673 -0.4131 1.0459 6237TIP3 H275286 9.344 8.575 10.991 -0.1703 -0.0240 1.1340 6238TIP3 OH275287 9.672 9.382 10.892 0.5349 -0.3348 0.0874 6238TIP3 H175288 9.720 9.305 10.862 2.4725 1.3116 -1.4288 6238TIP3 H275289 9.699 9.451 10.832 -0.0146 1.8590 2.1912 6239TIP3 OH275290 9.404 8.926 13.131 0.1551 0.8501 0.5766 6239TIP3 H175291 9.326 8.881 13.162 -1.1193 1.0615 -2.0985 6239TIP3 H275292 9.435 8.975 13.207 -2.5858 1.1212 1.6352 6240TIP3 OH275293 7.798 5.971 9.635 0.2108 0.1347 0.0646 6240TIP3 H175294 7.854 5.922 9.695 0.9856 1.5572 0.5694 6240TIP3 H275295 7.710 5.941 9.653 0.6986 -1.3954 0.0105 6241TIP3 OH275296 4.888 9.596 10.225 -0.1899 0.6098 0.0383 6241TIP3 H175297 4.952 9.526 10.218 -1.3156 -0.7870 2.3696 6241TIP3 H275298 4.922 9.653 10.294 -1.7599 -0.6745 2.0108 6242TIP3 OH275299 3.339 2.172 9.004 0.6625 0.0362 -0.7627 6242TIP3 H175300 3.314 2.262 9.021 -2.8585 -0.8560 -0.3931 6242TIP3 H275301 3.261 2.132 8.965 2.1551 -2.8121 -1.1498 6243TIP3 OH275302 1.974 2.984 13.027 0.2342 -0.4756 0.0838 6243TIP3 H175303 1.887 3.023 13.016 0.7321 0.5419 -0.3907 6243TIP3 H275304 2.030 3.057 13.052 1.0746 -1.0034 -0.2243 6244TIP3 OH275305 5.324 0.619 12.569 0.4559 0.3151 -0.5180 6244TIP3 H175306 5.315 0.555 12.640 0.9361 0.4554 -0.3266 6244TIP3 H275307 5.275 0.580 12.496 -1.8921 1.1738 0.5121 6245TIP3 OH275308 2.172 2.176 0.735 0.0181 -0.4066 -0.3851 6245TIP3 H175309 2.168 2.081 0.727 0.0730 -0.4782 0.3885 6245TIP3 H275310 2.265 2.195 0.748 -0.0074 -0.2522 -0.4176 6246TIP3 OH275311 6.666 7.240 9.452 0.2976 0.1182 -0.3472 6246TIP3 H175312 6.642 7.294 9.527 -0.2216 1.8590 -1.6906 6246TIP3 H275313 6.758 7.218 9.466 -0.2207 -1.0200 1.5901 6247TIP3 OH275314 6.744 9.804 12.724 0.3081 -0.0508 0.2458 6247TIP3 H175315 6.679 9.795 12.655 -0.4680 -0.4894 1.0037 6247TIP3 H275316 6.807 9.733 12.708 0.1637 -0.1128 -0.0404 6248TIP3 OH275317 6.671 2.020 9.977 0.1921 0.0528 0.5682 6248TIP3 H175318 6.656 2.090 9.914 1.3711 -1.1262 -1.1062 6248TIP3 H275319 6.749 2.047 10.025 0.2884 0.1895 0.3371 6249TIP3 OH275320 3.977 3.208 11.069 -0.1775 -0.8124 -0.2828 6249TIP3 H175321 3.901 3.225 11.124 -0.1821 -1.5199 -0.0592 6249TIP3 H275322 3.953 3.243 10.983 -0.0552 0.5675 0.2159 6250TIP3 OH275323 7.767 10.541 8.418 -0.2109 -0.0670 0.8246 6250TIP3 H175324 7.700 10.609 8.408 0.3467 0.2707 -1.0383 6250TIP3 H275325 7.848 10.582 8.389 0.0516 -1.6202 -0.8783 6251TIP3 OH275326 11.244 3.805 10.180 0.3696 -0.1696 -0.4514 6251TIP3 H175327 11.297 3.853 10.117 0.8759 -1.3546 -0.9625 6251TIP3 H275328 11.304 3.743 10.221 -0.3830 -0.8235 -0.2961 6252TIP3 OH275329 8.250 10.797 11.814 -0.0927 0.0016 -0.4345 6252TIP3 H175330 8.242 10.781 11.908 -3.8392 1.2612 -0.3861 6252TIP3 H275331 8.216 10.717 11.773 -0.4772 0.2701 -0.6486 6253TIP3 OH275332 10.956 0.121 11.961 -0.0668 0.1415 -0.4247 6253TIP3 H175333 11.009 0.086 12.033 -0.2963 -0.2455 -0.4455 6253TIP3 H275334 10.889 0.055 11.945 -0.3969 0.5100 -0.5806 6254TIP3 OH275335 6.083 10.771 10.789 0.3715 0.7117 -0.0005 6254TIP3 H175336 6.045 10.849 10.747 0.9755 1.5517 0.9697 6254TIP3 H275337 6.127 10.805 10.866 -0.7527 -0.8065 1.3714 6255TIP3 OH275338 9.942 7.858 9.221 -0.3134 -0.5151 -0.1613 6255TIP3 H175339 10.016 7.809 9.256 0.0311 0.8798 1.1482 6255TIP3 H275340 9.979 7.913 9.152 -0.4015 -0.8064 -0.4487 6256TIP3 OH275341 1.040 11.178 9.044 0.1828 0.8241 -0.3500 6256TIP3 H175342 0.995 11.248 9.092 1.8419 2.2196 -0.7512 6256TIP3 H275343 1.046 11.211 8.954 1.3401 0.3473 -0.4589 6257TIP3 OH275344 9.026 4.772 12.543 -0.3122 -0.1740 0.0915 6257TIP3 H175345 9.067 4.718 12.611 -1.2594 -0.3536 0.5256 6257TIP3 H275346 8.950 4.721 12.514 -1.7059 1.2643 1.0835 6258TIP3 OH275347 9.734 8.698 1.588 -0.1947 -0.2356 -0.1171 6258TIP3 H175348 9.681 8.638 1.640 -0.9154 0.8810 0.4687 6258TIP3 H275349 9.799 8.641 1.545 -1.1271 -1.4856 0.0511 6259TIP3 OH275350 8.393 0.203 10.204 -0.0351 -0.1059 -0.4115 6259TIP3 H175351 8.331 0.251 10.258 -0.0931 0.5413 -1.0343 6259TIP3 H275352 8.340 0.162 10.136 -0.0141 -1.2656 0.2527 6260TIP3 OH275353 10.878 1.100 11.395 0.1208 -0.5996 -0.4638 6260TIP3 H175354 10.907 1.018 11.355 -1.9249 -1.3398 -0.5468 6260TIP3 H275355 10.922 1.169 11.344 0.8014 -1.5993 -1.2635 6261TIP3 OH275356 5.784 8.123 9.748 -0.2201 0.2509 0.0516 6261TIP3 H175357 5.698 8.149 9.714 0.8072 2.9362 -0.7407 6261TIP3 H275358 5.846 8.178 9.700 1.9376 -1.3040 0.9171 6262TIP3 OH275359 8.709 7.852 9.899 0.0788 -0.0843 0.3241 6262TIP3 H175360 8.721 7.773 9.952 -2.5604 0.0505 1.3014 6262TIP3 H275361 8.760 7.919 9.944 -0.4326 -0.4703 1.5266 6263TIP3 OH275362 8.980 0.554 1.596 0.6337 -0.3320 0.1891 6263TIP3 H175363 9.020 0.484 1.647 -1.3606 -0.4658 1.7026 6263TIP3 H275364 8.923 0.509 1.533 0.1371 -0.1080 0.4712 6264TIP3 OH275365 5.260 1.494 11.748 -0.2753 1.0418 -0.1151 6264TIP3 H175366 5.226 1.546 11.675 -1.4333 0.2496 -0.1540 6264TIP3 H275367 5.351 1.475 11.723 -0.5243 1.1301 -1.1484 6265TIP3 OH275368 5.532 11.139 11.591 0.5403 -0.2847 -0.0842 6265TIP3 H175369 5.466 11.155 11.523 -1.8993 -1.9811 1.6681 6265TIP3 H275370 5.522 11.212 11.652 -0.5919 -1.0478 0.7122 6266TIP3 OH275371 7.651 5.920 9.370 0.0550 1.2445 -0.5739 6266TIP3 H175372 7.596 5.842 9.357 0.5535 1.0095 -1.3616 6266TIP3 H275373 7.674 5.918 9.463 -1.4835 1.5070 -0.1648 6267TIP3 OH275374 7.986 10.929 13.310 -0.1569 0.7889 0.6994 6267TIP3 H175375 7.898 10.898 13.328 -0.2425 0.8891 0.4501 6267TIP3 H275376 7.986 10.950 13.216 0.3277 0.1266 0.5452 6268TIP3 OH275377 1.580 4.709 12.567 0.7059 0.1038 0.0687 6268TIP3 H175378 1.597 4.803 12.560 0.1603 0.1853 -0.1958 6268TIP3 H275379 1.599 4.674 12.481 2.1987 -0.2571 0.5120 6269TIP3 OH275380 9.747 8.648 1.997 0.3518 -0.1163 -0.2406 6269TIP3 H175381 9.840 8.669 1.996 0.3551 -0.0247 0.6832 6269TIP3 H275382 9.737 8.584 2.068 -0.0528 -1.3442 -1.3628 6270TIP3 OH275383 1.540 6.482 11.295 -0.0509 0.0181 0.5594 6270TIP3 H175384 1.567 6.483 11.387 -3.4846 -2.4105 1.8150 6270TIP3 H275385 1.459 6.534 11.294 -0.4793 -0.6450 -0.9039 6271TIP3 OH275386 5.611 7.516 3.771 -0.4333 0.1379 -0.7020 6271TIP3 H175387 5.683 7.578 3.754 0.4335 -0.1900 1.3821 6271TIP3 H275388 5.567 7.552 3.848 -1.4738 -0.5432 -0.9665 6272TIP3 OH275389 5.200 9.426 13.450 -0.3774 0.2177 0.9198 6272TIP3 H175390 5.188 9.332 13.433 -0.9837 0.0488 2.1512 6272TIP3 H275391 5.114 9.455 13.479 -1.4642 2.1154 -3.3401 6273TIP3 OH275392 7.273 1.600 0.965 -0.1129 -0.1622 0.1825 6273TIP3 H175393 7.199 1.591 1.025 0.0006 -1.6952 0.1319 6273TIP3 H275394 7.233 1.610 0.879 -0.2673 -0.2583 0.2430 6274TIP3 OH275395 9.265 10.355 1.296 -0.3573 0.0833 0.1619 6274TIP3 H175396 9.328 10.331 1.364 -1.9348 0.4243 1.8014 6274TIP3 H275397 9.185 10.309 1.318 -0.7559 -0.3256 -1.8758 6275TIP3 OH275398 2.029 5.495 10.530 -0.1176 -0.1904 0.2188 6275TIP3 H175399 2.024 5.571 10.588 0.2902 -0.9567 1.2821 6275TIP3 H275400 2.099 5.441 10.566 -0.8743 -1.4173 -0.0956 6276TIP3 OH275401 8.065 9.725 9.675 0.2723 -0.3579 -0.0135 6276TIP3 H175402 8.155 9.694 9.682 0.3358 0.1389 2.5860 6276TIP3 H275403 8.059 9.795 9.741 -1.8878 -0.0797 -0.4368 6277TIP3 OH275404 6.271 11.279 10.180 -0.5329 0.5124 0.1029 6277TIP3 H175405 6.224 11.289 10.263 -0.8857 2.0807 -0.2420 6277TIP3 H275406 6.222 11.334 10.119 -1.4327 -2.1149 -1.6837 6278TIP3 OH275407 3.312 10.926 1.108 0.4303 -0.6715 -0.2518 6278TIP3 H175408 3.314 10.958 1.018 0.8792 0.7368 0.2274 6278TIP3 H275409 3.359 10.842 1.105 1.6279 -0.0006 -1.1036 6279TIP3 OH275410 8.175 7.234 9.769 -0.0589 -0.6779 -0.2739 6279TIP3 H175411 8.251 7.269 9.723 -0.2474 -0.0151 -0.1069 6279TIP3 H275412 8.112 7.307 9.769 -0.2223 -0.7997 0.6487 6280TIP3 OH275413 10.513 9.724 9.126 0.6581 -0.0375 -0.2911 6280TIP3 H175414 10.529 9.647 9.073 -0.1613 -0.7333 0.4445 6280TIP3 H275415 10.418 9.736 9.124 0.2636 -1.4887 2.8576 6281TIP3 OH275416 6.133 10.106 3.330 -0.0840 0.0486 0.2528 6281TIP3 H175417 6.137 10.044 3.257 0.1395 -0.9492 1.0999 6281TIP3 H275418 6.220 10.145 3.334 -0.1585 0.2645 -0.1373 6282TIP3 OH275419 1.036 6.301 1.125 0.3263 -0.0160 -0.2067 6282TIP3 H175420 1.033 6.368 1.193 1.4893 -1.6518 1.5806 6282TIP3 H275421 1.047 6.349 1.044 -0.6306 2.0023 0.7991 6283TIP3 OH275422 7.949 2.870 13.324 0.4476 -0.3754 0.3123 6283TIP3 H175423 8.025 2.889 13.268 0.2500 1.3500 0.5796 6283TIP3 H275424 7.874 2.876 13.264 0.4352 -1.0376 0.2598 6284TIP3 OH275425 9.282 9.878 13.628 0.6818 0.3108 -0.4464 6284TIP3 H175426 9.242 9.791 13.620 -0.7570 0.7933 1.1078 6284TIP3 H275427 9.227 9.935 13.574 -0.0661 0.7577 0.7651 6285TIP3 OH275428 5.962 0.503 11.153 -0.1780 0.3725 -0.3410 6285TIP3 H175429 6.039 0.520 11.207 -0.4211 1.8348 -0.4025 6285TIP3 H275430 5.887 0.527 11.208 -0.7936 -2.9557 0.4636 6286TIP3 OH275431 4.912 9.463 8.661 -0.2363 -0.1990 0.6602 6286TIP3 H175432 4.932 9.556 8.666 -0.5772 -0.1834 4.1735 6286TIP3 H275433 4.974 9.428 8.597 -0.0718 2.3675 -0.6977 6287TIP3 OH275434 5.704 1.964 8.322 0.1126 -0.7123 0.0573 6287TIP3 H175435 5.664 1.955 8.409 2.4754 -0.0580 1.3227 6287TIP3 H275436 5.754 1.883 8.311 0.1473 -0.6128 -0.5090 6288TIP3 OH275437 9.266 4.902 12.786 0.0141 0.0511 0.4731 6288TIP3 H175438 9.350 4.917 12.830 -1.5245 3.8583 2.6409 6288TIP3 H275439 9.200 4.921 12.853 -2.5863 -0.2601 -1.8099 6289TIP3 OH275440 7.412 8.089 11.098 -0.2459 -0.3688 0.4332 6289TIP3 H175441 7.461 8.035 11.158 -0.8349 1.0034 2.2481 6289TIP3 H275442 7.473 8.159 11.073 0.0608 -1.0398 -0.7665 6290TIP3 OH275443 2.643 0.475 9.503 0.3483 0.3690 -0.2773 6290TIP3 H175444 2.677 0.392 9.535 -0.8506 -0.2771 -0.6219 6290TIP3 H275445 2.608 0.455 9.416 -2.1192 0.6367 0.5658 6291TIP3 OH275446 0.067 7.452 10.478 -0.4594 0.5988 0.1924 6291TIP3 H175447 0.084 7.411 10.394 -1.1526 0.4268 0.1285 6291TIP3 H275448 -0.010 7.508 10.463 -1.0673 -0.0221 0.8819 6292TIP3 OH275449 3.523 5.939 13.408 0.7243 0.4337 -0.4085 6292TIP3 H175450 3.460 5.875 13.375 0.8767 1.0143 -1.9057 6292TIP3 H275451 3.470 6.000 13.460 0.6511 -1.1278 1.4742 6293TIP3 OH275452 5.521 8.918 10.936 -0.4727 0.1601 0.2453 6293TIP3 H175453 5.441 8.873 10.910 -1.0201 -0.2804 2.4779 6293TIP3 H275454 5.576 8.848 10.973 0.2889 0.7178 0.1904 6294TIP3 OH275455 5.115 6.080 3.903 -0.3121 -0.0224 0.3916 6294TIP3 H175456 5.046 6.135 3.865 1.9628 2.0468 -1.0494 6294TIP3 H275457 5.129 6.116 3.990 -0.7920 -0.1890 0.5379 6295TIP3 OH275458 9.364 3.613 3.698 0.1507 -0.3753 -0.2566 6295TIP3 H175459 9.445 3.577 3.661 0.9613 1.1185 -0.0222 6295TIP3 H275460 9.376 3.606 3.793 -0.2940 -0.7906 -0.2322 6296TIP3 OH275461 5.552 10.515 8.917 -0.5001 -0.0539 0.2754 6296TIP3 H175462 5.463 10.494 8.889 -0.6324 -1.4136 1.6220 6296TIP3 H275463 5.604 10.508 8.837 -1.7472 2.1158 -0.8344 6297TIP3 OH275464 6.448 10.227 1.207 0.3562 -0.1492 0.3766 6297TIP3 H175465 6.437 10.261 1.118 0.3579 -0.4349 0.2647 6297TIP3 H275466 6.498 10.146 1.196 -2.5314 -2.0665 0.2379 6298TIP3 OH275467 1.236 9.240 11.515 0.3514 -0.0207 -0.2209 6298TIP3 H175468 1.236 9.336 11.512 1.9571 0.0112 0.3052 6298TIP3 H275469 1.299 9.214 11.448 -0.1728 -0.7329 -0.4521 6299TIP3 OH275470 4.382 7.486 11.771 -0.2355 -0.4711 0.3563 6299TIP3 H175471 4.326 7.440 11.708 0.0612 -0.4360 0.0608 6299TIP3 H275472 4.423 7.556 11.719 -2.4296 1.6502 1.2540 6300TIP3 OH275473 7.973 9.561 11.134 0.3786 0.0543 -0.0744 6300TIP3 H175474 7.878 9.572 11.130 0.3167 -0.6045 -0.6012 6300TIP3 H275475 8.008 9.633 11.082 0.0382 -1.2411 -2.2607 6301TIP3 OH275476 5.760 8.386 11.037 0.2407 -0.1487 0.3706 6301TIP3 H175477 5.831 8.323 11.050 0.2328 -0.5921 -1.4482 6301TIP3 H275478 5.789 8.465 11.083 0.3793 -1.3361 2.4713 6302TIP3 OH275479 2.906 7.516 9.999 0.3040 0.2560 0.0798 6302TIP3 H175480 2.848 7.529 10.074 -0.1377 1.2463 -0.4202 6302TIP3 H275481 2.964 7.592 10.001 -0.7961 1.1932 -1.5385 6303TIP3 OH275482 5.791 0.101 10.962 -0.0732 -0.4568 0.0832 6303TIP3 H175483 5.862 0.125 11.021 0.6797 0.7015 -1.2275 6303TIP3 H275484 5.715 0.089 11.019 1.4980 -3.4523 1.7344 6304TIP3 OH275485 4.703 2.297 0.718 0.0517 -0.1008 -0.1181 6304TIP3 H175486 4.679 2.374 0.666 0.6950 0.6635 0.6788 6304TIP3 H275487 4.652 2.305 0.798 0.3291 -0.3482 0.0846 6305TIP3 OH275488 6.382 6.926 8.675 -0.2475 -0.1276 -0.1212 6305TIP3 H175489 6.322 6.967 8.613 -0.4679 0.2433 0.3223 6305TIP3 H275490 6.449 6.992 8.690 -0.4157 -0.0519 0.3338 6306TIP3 OH275491 8.578 3.684 8.625 -0.1944 -0.3271 -0.1974 6306TIP3 H175492 8.560 3.744 8.697 -0.3855 1.1791 -1.4556 6306TIP3 H275493 8.643 3.622 8.660 0.4581 0.9702 0.9602 6307TIP3 OH275494 7.403 0.101 0.200 0.0658 0.4715 0.1659 6307TIP3 H175495 7.467 0.079 0.132 1.1970 0.7051 1.1372 6307TIP3 H275496 7.436 0.058 0.279 0.0973 2.2173 1.1483 6308TIP3 OH275497 6.542 7.829 9.815 0.4583 0.0668 -0.2885 6308TIP3 H175498 6.598 7.830 9.893 1.1437 -0.4607 -0.7667 6308TIP3 H275499 6.598 7.859 9.744 -0.5721 2.0172 -0.3455 6309TIP3 OH275500 4.017 1.319 1.429 0.1936 -0.6867 -0.5188 6309TIP3 H175501 3.958 1.374 1.377 1.2385 0.2114 -0.8066 6309TIP3 H275502 3.992 1.335 1.520 0.4588 0.2682 -0.5989 6310TIP3 OH275503 5.759 3.514 12.974 0.0524 0.2179 -0.6530 6310TIP3 H175504 5.700 3.446 12.940 -0.5299 -0.6451 1.8356 6310TIP3 H275505 5.701 3.583 13.005 0.5224 0.7163 -0.8635 6311TIP3 OH275506 5.886 2.128 10.582 0.2083 -0.3423 0.1383 6311TIP3 H175507 5.902 2.110 10.489 2.8811 -1.7098 0.7567 6311TIP3 H275508 5.828 2.057 10.610 -1.3908 0.6136 -0.6489 6312TIP3 OH275509 4.680 1.326 10.841 -0.0695 -0.4016 0.1280 6312TIP3 H175510 4.769 1.337 10.875 0.6156 0.1222 -1.7150 6312TIP3 H275511 4.634 1.406 10.865 0.8153 0.5786 -1.2715 6313TIP3 OH275512 7.202 0.137 11.065 -0.0848 0.4529 -0.0090 6313TIP3 H175513 7.288 0.179 11.068 0.0039 0.3431 -0.6932 6313TIP3 H275514 7.221 0.043 11.072 -0.2106 0.4655 0.5738 6314TIP3 OH275515 7.039 7.907 12.702 0.1978 0.4501 -0.3459 6314TIP3 H175516 7.049 7.983 12.644 2.3821 -0.6699 -1.5523 6314TIP3 H275517 7.127 7.870 12.709 -0.8733 -2.2749 -0.2128 6315TIP3 OH275518 10.004 4.186 10.922 -0.0195 0.5270 0.5412 6315TIP3 H175519 10.032 4.164 11.011 -1.7600 0.5332 1.1142 6315TIP3 H275520 10.011 4.104 10.873 -2.3563 -0.3528 1.5804 6316TIP3 OH275521 5.466 10.359 10.823 0.4098 -0.3205 0.3326 6316TIP3 H175522 5.466 10.264 10.831 0.1418 -0.3940 -0.4884 6316TIP3 H275523 5.387 10.380 10.774 -0.5750 0.4934 2.1915 6317TIP3 OH275524 2.608 0.971 8.890 -0.8028 0.1689 -0.3469 6317TIP3 H175525 2.556 0.988 8.811 0.7094 0.0373 -1.4079 6317TIP3 H275526 2.682 1.031 8.883 -0.3668 -0.2373 0.6934 6318TIP3 OH275527 1.722 6.838 8.741 0.0050 -0.0081 0.4565 6318TIP3 H175528 1.643 6.887 8.767 -1.0903 -1.1296 -0.6209 6318TIP3 H275529 1.713 6.826 8.647 2.7370 1.9565 -0.1613 6319TIP3 OH275530 4.262 2.212 9.914 0.3174 -0.7030 0.1481 6319TIP3 H175531 4.197 2.261 9.964 0.9863 1.1676 -0.7011 6319TIP3 H275532 4.343 2.223 9.963 0.5013 -0.8620 -0.1178 6320TIP3 OH275533 1.333 10.964 10.199 -0.6686 0.0017 0.7813 6320TIP3 H175534 1.372 11.040 10.156 -1.6929 1.1533 1.8177 6320TIP3 H275535 1.282 10.920 10.131 0.8806 -0.4621 -0.1173 6321TIP3 OH275536 9.696 5.158 0.151 0.5164 -0.1619 0.8180 6321TIP3 H175537 9.626 5.222 0.139 -0.0072 -0.8428 0.1136 6321TIP3 H275538 9.771 5.209 0.179 -0.1163 0.6529 1.0538 6322TIP3 OH275539 10.408 6.311 3.931 0.2606 -0.2705 -0.4412 6322TIP3 H175540 10.426 6.391 3.981 -3.1165 -0.4969 1.4907 6322TIP3 H275541 10.456 6.242 3.977 3.1250 0.4723 -2.0694 6323TIP3 OH275542 1.498 8.024 4.574 0.2050 0.1034 -0.4849 6323TIP3 H175543 1.586 7.988 4.580 -0.1515 -1.0252 -1.7406 6323TIP3 H275544 1.443 7.950 4.551 -1.2142 0.6443 0.9884 6324TIP3 OH275545 6.202 11.481 9.681 -0.1554 0.0608 0.3709 6324TIP3 H175546 6.154 11.562 9.667 -1.1028 -0.5522 -0.0250 6324TIP3 H275547 6.293 11.503 9.661 -0.6513 0.6080 -1.4251 6325TIP3 OH275548 8.282 3.674 0.630 0.5921 0.4368 -0.5230 6325TIP3 H175549 8.377 3.671 0.627 0.6723 1.9104 0.1266 6325TIP3 H275550 8.256 3.584 0.653 1.9075 0.4752 1.2036 6326TIP3 OH275551 9.210 5.347 3.066 -0.5025 -0.1230 0.6510 6326TIP3 H175552 9.170 5.432 3.044 0.6335 0.9291 2.4118 6326TIP3 H275553 9.280 5.336 3.001 -0.2871 0.5813 0.7534 6327TIP3 OH275554 3.030 6.484 9.170 -1.1305 -0.1133 -0.7673 6327TIP3 H175555 3.036 6.525 9.257 2.3786 -0.6465 -0.5964 6327TIP3 H275556 3.115 6.503 9.130 -1.9545 -1.5226 -3.3429 6328TIP3 OH275557 2.151 5.911 8.827 -0.6985 -0.0491 -0.2692 6328TIP3 H175558 2.196 5.882 8.907 0.5304 0.0396 -0.9070 6328TIP3 H275559 2.124 5.830 8.784 -1.2567 -0.0999 0.1541 6329TIP3 OH275560 5.872 5.708 8.583 -0.1521 -0.6141 0.1207 6329TIP3 H175561 5.901 5.739 8.669 -0.9222 0.8002 -0.0867 6329TIP3 H275562 5.952 5.696 8.533 0.3481 -2.1110 1.2220 6330TIP3 OH275563 9.611 2.250 13.600 -0.0108 0.0982 -0.2586 6330TIP3 H175564 9.573 2.281 13.683 -0.1781 -1.4474 0.2796 6330TIP3 H275565 9.626 2.329 13.550 0.9118 1.1654 1.5975 6331TIP3 OH275566 10.058 4.032 0.338 -0.1393 -0.1862 0.2903 6331TIP3 H175567 10.097 3.999 0.257 -0.0383 -0.1378 0.3187 6331TIP3 H275568 10.122 4.094 0.372 -0.8626 0.9716 -0.3853 6332TIP3 OH275569 6.107 0.399 3.988 -0.0901 0.4666 -0.1898 6332TIP3 H175570 6.021 0.411 4.028 -0.2473 3.4016 -1.1920 6332TIP3 H275571 6.125 0.305 3.998 -2.7667 0.0054 1.2558 6333TIP3 OH275572 0.033 6.395 9.409 0.1445 0.4772 -0.2449 6333TIP3 H175573 0.062 6.304 9.406 -0.0619 0.3678 0.8217 6333TIP3 H275574 0.028 6.416 9.502 0.7338 1.7598 -0.4781 6334TIP3 OH275575 6.454 0.932 11.326 -0.1658 0.7721 0.5178 6334TIP3 H175576 6.442 0.879 11.404 -1.2765 1.4564 0.8421 6334TIP3 H275577 6.520 0.886 11.275 0.7315 0.4242 1.9492 6335TIP3 OH275578 6.988 7.592 8.161 -0.1001 -0.1753 0.2099 6335TIP3 H175579 6.923 7.563 8.225 0.4257 -1.5127 0.1643 6335TIP3 H275580 7.069 7.599 8.211 0.1725 -0.5867 -0.1670 6336TIP3 OH275581 1.468 1.221 10.256 -0.6957 -0.2361 -0.0283 6336TIP3 H175582 1.559 1.233 10.284 -1.3421 2.9753 1.1551 6336TIP3 H275583 1.475 1.195 10.164 1.4028 0.1699 -0.0509 6337TIP3 OH275584 3.203 3.365 10.887 0.3333 -0.4547 -0.1137 6337TIP3 H175585 3.287 3.383 10.846 0.7986 1.1551 1.3902 6337TIP3 H275586 3.139 3.367 10.815 1.0473 2.6198 -0.7829 6338TIP3 OH275587 6.292 9.617 13.496 0.5313 -0.0214 -0.3233 6338TIP3 H175588 6.369 9.669 13.472 0.6557 -0.1699 -0.2540 6338TIP3 H275589 6.277 9.560 13.421 1.3430 -0.9767 0.2013 6339TIP3 OH275590 7.946 1.078 13.484 0.9570 -0.2205 -0.8268 6339TIP3 H175591 7.967 0.999 13.533 1.2127 -1.3828 -2.7179 6339TIP3 H275592 7.972 1.150 13.542 1.6418 -1.5183 0.5329 6340TIP3 OH275593 5.167 7.949 11.720 -0.0620 -0.0634 -0.2664 6340TIP3 H175594 5.081 7.920 11.750 0.1790 -0.2388 0.2823 6340TIP3 H275595 5.182 8.031 11.768 0.3514 -0.3729 0.1480 6341TIP3 OH275596 11.111 4.173 12.012 -0.0072 -0.3778 0.1663 6341TIP3 H175597 11.061 4.253 12.025 1.6566 0.9235 -0.9170 6341TIP3 H275598 11.075 4.135 11.932 -0.3354 -0.3364 0.2937 6342TIP3 OH275599 6.089 9.055 8.811 0.4099 0.9045 0.1295 6342TIP3 H175600 6.126 9.044 8.723 0.7873 -0.6186 0.4553 6342TIP3 H275601 6.119 8.979 8.860 -2.0100 0.3072 0.8342 6343TIP3 OH275602 3.598 8.037 0.975 -0.1130 0.2362 0.7141 6343TIP3 H175603 3.674 7.987 0.945 -0.3210 -0.4949 1.3670 6343TIP3 H275604 3.632 8.094 1.043 -0.2482 -0.5713 1.4821 6344TIP3 OH275605 4.102 5.221 10.736 -0.1974 -0.1423 -0.3529 6344TIP3 H175606 4.170 5.288 10.733 0.6723 -1.0235 -0.9777 6344TIP3 H275607 4.079 5.214 10.829 2.3452 -1.5278 0.2593 6345TIP3 OH275608 9.051 11.052 9.736 0.0827 0.2656 0.4118 6345TIP3 H175609 9.037 10.968 9.693 -0.2452 1.2401 -1.5314 6345TIP3 H275610 9.003 11.045 9.818 -1.3896 -0.8623 -0.4896 6346TIP3 OH275611 0.484 9.964 13.593 -0.1993 -0.0416 -0.0817 6346TIP3 H175612 0.534 9.990 13.671 2.1927 0.8437 -1.8031 6346TIP3 H275613 0.478 9.869 13.599 3.5009 -0.4371 -0.7180 6347TIP3 OH275614 10.737 8.591 0.595 -0.1979 -0.1516 0.0571 6347TIP3 H175615 10.762 8.683 0.596 0.2536 -0.2276 -1.8762 6347TIP3 H275616 10.666 8.586 0.531 -1.5181 -0.8804 1.4799 6348TIP3 OH275617 0.214 0.839 9.321 0.1844 0.1514 0.2912 6348TIP3 H175618 0.297 0.828 9.367 -0.1200 0.7295 0.9895 6348TIP3 H275619 0.237 0.889 9.243 0.5022 0.2402 0.4408 6349TIP3 OH275620 9.481 8.252 8.019 -0.6125 -0.0945 -0.3490 6349TIP3 H175621 9.445 8.339 8.039 -0.5791 0.2041 -1.5103 6349TIP3 H275622 9.462 8.200 8.097 1.9567 1.6996 1.6318 6350TIP3 OH275623 8.556 9.126 8.692 0.0319 -0.2129 -0.3015 6350TIP3 H175624 8.508 9.164 8.618 0.9084 0.5890 -0.4798 6350TIP3 H275625 8.647 9.121 8.661 0.9284 2.5635 1.5610 6351TIP3 OH275626 11.433 5.346 12.453 0.1417 -0.2557 0.3380 6351TIP3 H175627 11.449 5.416 12.517 1.2758 0.0528 -0.2674 6351TIP3 H275628 11.441 5.390 12.368 1.8696 -1.3035 -0.0798 6352TIP3 OH275629 7.756 8.104 10.980 -0.3096 -0.2336 0.4480 6352TIP3 H175630 7.733 8.180 11.034 -0.3272 -0.0749 0.2164 6352TIP3 H275631 7.816 8.053 11.035 -0.6124 -0.2603 0.7626 6353TIP3 OH275632 10.298 9.163 11.327 0.4086 -0.2087 0.2995 6353TIP3 H175633 10.226 9.204 11.375 -1.0084 0.4970 -2.2184 6353TIP3 H275634 10.377 9.198 11.366 -0.7044 2.4168 0.3780 6354TIP3 OH275635 6.093 11.308 9.075 -0.5755 0.3020 -0.1908 6354TIP3 H175636 6.151 11.236 9.052 -0.2387 0.4178 0.2585 6354TIP3 H275637 6.118 11.379 9.016 -2.2238 -0.5207 -1.9721 6355TIP3 OH275638 4.478 0.330 12.593 0.8792 -0.1979 0.2466 6355TIP3 H175639 4.437 0.415 12.579 2.9798 0.8581 0.1525 6355TIP3 H275640 4.424 0.268 12.544 0.5520 1.4135 -1.4950 6356TIP3 OH275641 9.578 2.749 11.968 -0.1742 -0.7395 0.3125 6356TIP3 H175642 9.625 2.811 11.913 -0.7515 -0.7133 -0.1585 6356TIP3 H275643 9.621 2.755 12.053 -0.5516 0.6826 0.4276 6357TIP3 OH275644 7.695 1.314 10.182 -0.5651 0.5712 -0.0911 6357TIP3 H175645 7.734 1.244 10.235 -1.0984 -0.7186 -1.3534 6357TIP3 H275646 7.651 1.370 10.246 2.3851 1.5386 1.3130 6358TIP3 OH275647 5.068 9.749 0.835 -0.3997 -0.0042 -0.3598 6358TIP3 H175648 5.040 9.835 0.868 0.5049 0.5711 -1.0281 6358TIP3 H275649 5.058 9.755 0.740 -1.5715 -1.1230 -0.3323 6359TIP3 OH275650 8.328 8.563 9.124 0.3530 -0.1624 -0.2900 6359TIP3 H175651 8.267 8.519 9.184 -0.1266 -1.8175 -1.9046 6359TIP3 H275652 8.330 8.654 9.155 -2.0855 -0.2973 0.5186 6360TIP3 OH275653 7.408 2.893 1.596 0.0281 0.2696 -0.0383 6360TIP3 H175654 7.316 2.907 1.616 0.3294 1.7272 0.4366 6360TIP3 H275655 7.448 2.871 1.680 0.3238 0.9004 -0.0054 6361TIP3 OH275656 4.837 0.191 9.431 0.1897 -0.5341 -0.5235 6361TIP3 H175657 4.776 0.257 9.399 -0.4746 -0.6951 0.3371 6361TIP3 H275658 4.906 0.241 9.475 -0.4300 -0.3926 0.3287 6362TIP3 OH275659 4.987 6.972 10.752 0.3383 0.1554 0.3235 6362TIP3 H175660 4.894 6.981 10.731 0.7547 1.5755 -1.0463 6362TIP3 H275661 5.017 6.900 10.696 0.7486 1.8746 -1.7836 6363TIP3 OH275662 9.697 3.492 10.665 -0.4582 -0.9873 -0.4400 6363TIP3 H175663 9.646 3.538 10.732 0.0635 -0.9808 -0.0447 6363TIP3 H275664 9.729 3.562 10.608 -2.5219 -1.1226 -1.8740 6364TIP3 OH275665 1.096 8.915 9.569 -0.0605 -0.5072 0.1637 6364TIP3 H175666 1.038 8.964 9.511 -0.2653 -0.4936 0.3770 6364TIP3 H275667 1.129 8.843 9.516 0.2490 -0.1305 -0.1544 6365TIP3 OH275668 7.179 3.458 0.997 0.1000 0.4771 -0.4914 6365TIP3 H175669 7.255 3.477 0.943 0.6597 0.0118 0.1242 6365TIP3 H275670 7.183 3.363 1.012 0.2234 0.6588 0.7494 6366TIP3 OH275671 8.525 0.190 8.937 0.2440 -0.4207 -0.4762 6366TIP3 H175672 8.530 0.187 8.841 0.7305 -2.3772 -0.4383 6366TIP3 H275673 8.576 0.114 8.965 -0.0157 0.0428 1.3419 6367TIP3 OH275674 4.657 10.145 9.928 -0.5713 -0.9576 0.2044 6367TIP3 H175675 4.677 10.080 9.860 0.5727 -1.0569 0.6172 6367TIP3 H275676 4.575 10.114 9.967 -1.3226 -0.8311 -1.2028 6368TIP3 OH275677 8.401 8.844 9.169 0.3921 -0.1589 0.2577 6368TIP3 H175678 8.496 8.858 9.167 0.4173 -0.3740 -0.1144 6368TIP3 H275679 8.364 8.925 9.135 0.4136 0.1736 1.0092 6369TIP3 OH275680 9.846 5.621 10.276 0.2399 -0.2120 0.3366 6369TIP3 H175681 9.935 5.635 10.310 0.2046 1.7526 -0.2780 6369TIP3 H275682 9.860 5.572 10.195 0.5761 -1.6818 1.2310 6370TIP3 OH275683 10.865 3.960 11.263 0.0335 -0.2801 -0.5417 6370TIP3 H175684 10.802 3.892 11.283 -0.6432 0.7046 0.8749 6370TIP3 H275685 10.815 4.027 11.216 0.2318 0.0611 -0.2801 6371TIP3 OH275686 5.836 9.581 11.138 0.3739 0.5449 0.3102 6371TIP3 H175687 5.885 9.515 11.187 0.1477 -0.4114 -0.7112 6371TIP3 H275688 5.885 9.591 11.056 -0.0588 1.0410 0.1030 6372TIP3 OH275689 11.539 10.352 12.822 -0.4831 0.0427 -0.0956 6372TIP3 H175690 11.627 10.344 12.860 -0.2397 0.1356 -0.6232 6372TIP3 H275691 11.486 10.289 12.871 0.1737 -0.9461 -0.6173 6373TIP3 OH275692 11.309 7.524 3.068 0.2127 0.0365 0.7102 6373TIP3 H175693 11.293 7.503 2.977 1.5824 -0.8640 0.6478 6373TIP3 H275694 11.332 7.441 3.109 1.9823 0.7554 1.3138 6374TIP3 OH275695 5.477 9.315 12.237 -0.2780 0.2104 -0.2091 6374TIP3 H175696 5.571 9.329 12.239 -0.0632 -1.1050 -0.4350 6374TIP3 H275697 5.459 9.281 12.150 -0.8879 -0.0685 0.0168 6375TIP3 OH275698 11.132 8.363 8.871 0.4688 -0.8024 -0.0233 6375TIP3 H175699 11.067 8.294 8.858 0.2782 -0.3016 -2.1152 6375TIP3 H275700 11.169 8.378 8.784 0.3221 1.8712 0.2954 6376TIP3 OH275701 10.891 2.605 10.354 0.3930 -0.2294 -0.6623 6376TIP3 H175702 10.963 2.666 10.371 0.2046 -0.2114 0.0901 6376TIP3 H275703 10.891 2.546 10.429 -0.4134 -0.1920 -0.6248 6377TIP3 OH275704 4.845 2.123 0.419 0.1328 -0.3430 0.1282 6377TIP3 H175705 4.910 2.058 0.446 -0.8329 -1.0360 0.8389 6377TIP3 H275706 4.876 2.204 0.459 0.9670 -0.4960 -0.1711 6378TIP3 OH275707 9.595 10.807 1.590 0.1531 -0.5710 -0.2556 6378TIP3 H175708 9.583 10.762 1.506 1.3751 0.6847 -1.1552 6378TIP3 H275709 9.636 10.741 1.646 -0.3055 -1.3078 -0.7577 6379TIP3 OH275710 3.016 4.936 12.012 0.1542 0.1212 -0.4647 6379TIP3 H175711 2.924 4.947 11.988 0.1528 0.9247 -0.1283 6379TIP3 H275712 3.062 5.005 11.965 0.6063 -0.3243 -0.6915 6380TIP3 OH275713 5.299 5.770 1.110 -0.0102 -0.0845 -0.5742 6380TIP3 H175714 5.329 5.738 1.195 0.1982 1.0297 -0.2134 6380TIP3 H275715 5.280 5.862 1.124 -3.6782 -0.6622 -0.7471 6381TIP3 OH275716 7.924 2.144 2.918 -0.2590 -0.0076 0.2021 6381TIP3 H175717 7.889 2.063 2.958 0.2050 -0.4096 -0.1965 6381TIP3 H275718 8.019 2.136 2.928 -0.2531 1.0206 1.1548 6382TIP3 OH275719 10.670 11.207 10.418 -0.2492 -0.2869 -0.0525 6382TIP3 H175720 10.763 11.223 10.434 -0.3744 0.5953 -0.1477 6382TIP3 H275721 10.663 11.201 10.323 -0.5408 1.4637 -0.1758 6383TIP3 OH275722 11.401 3.695 1.019 0.4056 0.5942 0.1650 6383TIP3 H175723 11.489 3.710 1.053 0.2695 0.0226 0.7926 6383TIP3 H275724 11.415 3.646 0.938 0.6324 -0.4142 0.8017 6384TIP3 OH275725 10.970 4.079 12.527 0.3159 0.7751 -0.8523 6384TIP3 H175726 10.965 3.999 12.474 -0.0164 0.5658 -0.5169 6384TIP3 H275727 10.893 4.130 12.501 -0.6259 0.0553 0.3783 6385TIP3 OH275728 4.983 8.527 9.342 0.3219 0.0550 -0.2185 6385TIP3 H175729 4.969 8.519 9.248 -0.6245 2.4949 -0.3591 6385TIP3 H275730 5.073 8.497 9.355 0.6048 0.0145 -1.9652 6386TIP3 OH275731 7.522 10.387 13.215 -0.2249 -0.5547 0.2178 6386TIP3 H175732 7.598 10.330 13.203 -0.5872 -1.6145 2.3937 6386TIP3 H275733 7.555 10.461 13.265 -0.1983 0.0934 -0.7439 6387TIP3 OH275734 11.197 5.867 13.507 0.3151 0.1530 0.4630 6387TIP3 H175735 11.174 5.903 13.422 -1.0271 -0.1724 0.6576 6387TIP3 H275736 11.203 5.772 13.492 -1.2563 -0.0501 0.9793 6388TIP3 OH275737 5.980 4.803 1.459 0.3196 0.1685 -0.0994 6388TIP3 H175738 6.023 4.842 1.535 -1.3335 -0.7777 1.4040 6388TIP3 H275739 5.888 4.798 1.484 -0.4279 0.5303 -2.4981 6389TIP3 OH275740 4.042 9.654 11.795 0.6804 -0.0651 -0.0684 6389TIP3 H175741 4.058 9.621 11.884 0.4667 -0.2802 -0.1080 6389TIP3 H275742 4.007 9.579 11.748 -3.0506 1.0076 0.7268 6390TIP3 OH275743 9.359 9.627 9.915 -0.0350 0.2483 -0.5541 6390TIP3 H175744 9.299 9.658 9.847 0.2734 1.7028 -0.1933 6390TIP3 H275745 9.302 9.602 9.987 -0.2272 2.2066 0.0228 6391TIP3 OH275746 1.687 7.986 11.052 0.3595 -0.2115 -0.4080 6391TIP3 H175747 1.779 8.005 11.035 0.1968 0.6515 -0.3642 6391TIP3 H275748 1.658 8.055 11.111 -0.3762 -0.3385 -0.6007 6392TIP3 OH275749 11.187 5.613 0.162 0.4043 0.7170 -0.0670 6392TIP3 H175750 11.140 5.688 0.125 -0.0304 0.0513 -0.8970 6392TIP3 H275751 11.138 5.536 0.132 1.4540 0.0447 -0.1355 6393TIP3 OH275752 7.549 0.630 10.111 -0.3071 0.0220 0.2652 6393TIP3 H175753 7.475 0.570 10.115 -2.4863 2.5231 0.1236 6393TIP3 H275754 7.558 0.650 10.018 -1.0600 1.5037 0.4773 6394TIP3 OH275755 6.322 2.968 12.361 0.5249 -0.0756 0.1131 6394TIP3 H175756 6.298 2.879 12.335 -4.0299 0.2215 2.3277 6394TIP3 H275757 6.372 2.957 12.442 2.2665 -0.5840 -0.9803 6395TIP3 OH275758 5.772 9.544 11.552 -0.4049 0.2483 -0.1479 6395TIP3 H175759 5.766 9.628 11.599 -2.0462 -0.1492 0.4307 6395TIP3 H275760 5.689 9.500 11.572 -0.7961 -0.3296 -2.7154 6396TIP3 OH275761 2.857 0.787 12.307 -0.0319 0.0485 -0.1358 6396TIP3 H175762 2.763 0.769 12.310 -0.1816 0.8501 0.0960 6396TIP3 H275763 2.879 0.818 12.395 -0.0499 2.2048 -0.8325 6397TIP3 OH275764 9.653 11.381 8.427 -0.1690 -0.7104 -0.0295 6397TIP3 H175765 9.592 11.309 8.414 -1.2156 0.0850 0.3678 6397TIP3 H275766 9.709 11.380 8.349 -1.1366 -1.0185 -0.7320 6398TIP3 OH275767 10.402 7.489 8.958 -0.7532 -0.3632 -0.2524 6398TIP3 H175768 10.482 7.443 8.984 0.2731 1.9268 0.8871 6398TIP3 H275769 10.411 7.500 8.863 1.7063 2.2362 0.1824 6399TIP3 OH275770 5.062 1.048 11.323 -0.5867 -0.4297 -0.4623 6399TIP3 H175771 5.009 1.122 11.293 -0.1585 -0.1516 -0.5388 6399TIP3 H275772 5.012 0.971 11.296 0.3468 -0.2301 -3.0484 6400TIP3 OH275773 1.976 1.881 10.102 -0.2860 0.1581 0.5288 6400TIP3 H175774 1.928 1.831 10.036 0.0657 0.1556 0.2715 6400TIP3 H275775 2.005 1.960 10.057 -1.0460 0.7183 1.0032 6401TIP3 OH275776 8.777 9.322 8.480 0.1056 0.8294 -0.3383 6401TIP3 H175777 8.815 9.247 8.525 1.1907 2.0590 0.9309 6401TIP3 H275778 8.793 9.306 8.387 1.1068 -0.0856 -0.0226 6402TIP3 OH275779 7.797 4.422 1.548 0.0263 0.4444 -0.0089 6402TIP3 H175780 7.858 4.483 1.507 0.7816 -0.0045 0.4178 6402TIP3 H275781 7.850 4.345 1.569 -0.2141 0.7677 2.0990 6403TIP3 OH275782 6.759 4.401 1.449 0.1024 -0.2731 0.4361 6403TIP3 H175783 6.751 4.325 1.391 0.5038 -0.5707 0.7646 6403TIP3 H275784 6.850 4.400 1.478 0.1680 0.4603 0.2826 6404TIP3 OH275785 3.551 7.034 10.177 0.2955 0.6869 0.1298 6404TIP3 H175786 3.491 7.108 10.173 -0.4818 0.0220 -1.5963 6404TIP3 H275787 3.607 7.045 10.100 -0.1367 -0.7468 -0.4225 6405TIP3 OH275788 4.303 2.768 11.262 0.3326 0.4954 0.5916 6405TIP3 H175789 4.298 2.742 11.170 2.9388 1.6928 0.0368 6405TIP3 H275790 4.211 2.773 11.290 -0.5289 -3.8634 -0.6680 6406TIP3 OH275791 5.812 7.087 10.394 0.5137 0.5680 0.0240 6406TIP3 H175792 5.839 7.178 10.380 2.5683 -0.1209 -0.8007 6406TIP3 H275793 5.868 7.056 10.465 0.5429 -0.3343 -0.3793 6407TIP3 OH275794 4.390 4.150 11.780 -0.1105 0.0556 0.7601 6407TIP3 H175795 4.471 4.101 11.764 -0.9331 -0.5858 -2.0101 6407TIP3 H275796 4.403 4.191 11.865 2.8271 -0.6045 0.7268 6408TIP3 OH275797 10.631 9.607 8.714 0.6927 -0.1682 -0.2005 6408TIP3 H175798 10.665 9.518 8.714 -1.4149 -1.0883 -2.1269 6408TIP3 H275799 10.656 9.642 8.628 -0.9180 0.0255 -0.6216 6409TIP3 OH275800 6.148 3.468 9.368 0.6275 -0.2626 0.6547 6409TIP3 H175801 6.167 3.459 9.275 -0.5631 1.4081 0.2049 6409TIP3 H275802 6.118 3.558 9.378 -0.8546 -0.8766 2.3576 6410TIP3 OH275803 10.038 9.821 8.372 -0.7167 0.0474 0.3249 6410TIP3 H175804 9.952 9.863 8.377 -0.6476 0.2145 0.1208 6410TIP3 H275805 10.033 9.750 8.436 -1.4999 -0.8307 -0.6641 6411TIP3 OH275806 7.653 7.455 2.423 -0.5033 -0.4373 -0.0029 6411TIP3 H175807 7.585 7.392 2.447 1.2925 -2.5415 -0.1701 6411TIP3 H275808 7.722 7.441 2.488 1.0830 -0.6254 -1.6633 6412TIP3 OH275809 1.016 5.062 8.558 -0.2088 -0.1797 0.1700 6412TIP3 H175810 0.990 5.116 8.632 0.1193 0.6938 -0.3302 6412TIP3 H275811 0.992 4.973 8.583 -1.5432 0.2922 0.6692 6413TIP3 OH275812 7.854 4.233 8.572 -0.6468 0.9431 -0.6089 6413TIP3 H175813 7.797 4.282 8.632 -1.4435 -0.8126 0.1462 6413TIP3 H275814 7.832 4.141 8.588 1.7442 0.2393 -0.9761 6414TIP3 OH275815 9.558 5.736 8.571 -0.2016 -0.1227 0.0442 6414TIP3 H175816 9.560 5.743 8.475 1.0637 1.7978 0.1438 6414TIP3 H275817 9.642 5.774 8.599 -0.2191 -1.3248 1.9026 6415TIP3 OH275818 6.376 6.595 8.945 -0.3130 0.1328 0.3454 6415TIP3 H175819 6.282 6.608 8.939 0.0518 2.8287 -3.4132 6415TIP3 H275820 6.388 6.500 8.940 -2.7990 -0.2162 0.0088 6416TIP3 OH275821 1.505 7.865 2.543 -0.1111 0.2361 -0.6557 6416TIP3 H175822 1.475 7.863 2.452 -1.7137 -0.2652 -0.1500 6416TIP3 H275823 1.503 7.773 2.570 1.9776 0.1757 -0.5905 6417TIP3 OH275824 8.805 7.151 10.173 0.0117 0.0186 -0.4265 6417TIP3 H175825 8.718 7.191 10.175 -0.7907 -1.6750 -0.4882 6417TIP3 H275826 8.849 7.193 10.099 -1.9478 -1.4449 -2.5464 6418TIP3 OH275827 10.932 8.429 10.209 -0.2838 0.4130 0.0379 6418TIP3 H175828 10.840 8.402 10.202 -0.1822 0.2085 -0.6232 6418TIP3 H275829 10.981 8.347 10.198 0.0331 0.8294 -1.9898 6419TIP3 OH275830 9.878 9.821 10.575 -0.4960 0.6385 -0.0181 6419TIP3 H175831 9.823 9.859 10.643 3.2462 2.6396 2.1947 6419TIP3 H275832 9.943 9.889 10.556 2.0726 -1.9931 -1.3932 6420TIP3 OH275833 8.748 8.683 10.781 0.0063 0.0285 -0.4303 6420TIP3 H175834 8.733 8.643 10.866 -0.1957 -0.6048 -0.7585 6420TIP3 H275835 8.701 8.766 10.784 -0.7533 -0.4060 -0.2469 6421TIP3 OH275836 1.325 9.351 13.386 0.3401 0.2273 0.2626 6421TIP3 H175837 1.303 9.288 13.454 1.9705 0.7301 1.3131 6421TIP3 H275838 1.420 9.358 13.390 0.2241 2.6048 0.0588 6422TIP3 OH275839 11.582 8.040 9.785 0.3606 0.1234 -0.4786 6422TIP3 H175840 11.637 8.119 9.786 -1.1136 1.2668 -2.4286 6422TIP3 H275841 11.542 8.038 9.873 0.0703 1.8424 -0.5278 6423TIP3 OH275842 8.948 8.694 10.050 -0.2927 -0.4030 -0.3515 6423TIP3 H175843 9.035 8.655 10.040 -0.6452 -1.7620 1.4506 6423TIP3 H275844 8.964 8.780 10.088 0.2393 -1.0885 1.0285 6424TIP3 OH275845 6.320 3.433 10.775 -0.9971 0.1083 0.5180 6424TIP3 H175846 6.255 3.369 10.746 -0.3491 -0.4078 0.1645 6424TIP3 H275847 6.386 3.380 10.821 1.1737 -0.0085 -2.4158 6425TIP3 OH275848 7.124 0.699 9.987 0.5211 0.2621 -0.3483 6425TIP3 H175849 7.155 0.757 9.918 0.7623 -0.1868 -0.6186 6425TIP3 H275850 7.152 0.741 10.068 2.4444 -0.4407 -0.5908 6426TIP3 OH275851 7.448 10.647 9.588 -0.5626 0.3598 0.4788 6426TIP3 H175852 7.474 10.558 9.564 -3.0397 0.0002 -1.3209 6426TIP3 H275853 7.358 10.638 9.620 -0.4164 2.0767 1.4959 6427TIP3 OH275854 9.726 8.328 8.077 -0.0468 -0.5100 -0.7231 6427TIP3 H175855 9.653 8.281 8.036 0.1527 0.6369 -2.4747 6427TIP3 H275856 9.685 8.395 8.131 -0.3025 -0.6759 -0.7135 6428TIP3 OH275857 0.407 5.563 9.430 -0.1186 0.0122 0.7630 6428TIP3 H175858 0.499 5.582 9.409 -0.2900 0.3496 0.2881 6428TIP3 H275859 0.358 5.630 9.382 -0.6550 -0.6130 0.4371 6429TIP3 OH275860 8.413 9.650 11.660 -0.7677 -0.0892 -0.4828 6429TIP3 H175861 8.432 9.621 11.571 -1.2593 0.2431 -0.7031 6429TIP3 H275862 8.324 9.686 11.655 -0.9688 -0.4554 0.2312 6430TIP3 OH275863 0.477 0.841 11.572 -0.0560 0.2810 0.2762 6430TIP3 H175864 0.388 0.877 11.572 0.0529 0.7962 3.2167 6430TIP3 H275865 0.473 0.766 11.631 1.2685 -0.3547 -0.3884 6431TIP3 OH275866 11.285 1.173 1.726 -0.2531 0.0545 -0.1057 6431TIP3 H175867 11.227 1.097 1.735 0.6825 -0.4440 2.3749 6431TIP3 H275868 11.367 1.137 1.694 0.1561 0.0065 0.9666 6432TIP3 OH275869 1.215 9.050 11.925 0.1022 -0.1096 -0.5088 6432TIP3 H175870 1.200 9.112 11.996 0.1874 1.6544 -1.9670 6432TIP3 H275871 1.261 8.977 11.967 -0.0090 0.7884 1.2700 6433TIP3 OH275872 2.232 9.841 10.054 0.2865 0.2239 -0.5503 6433TIP3 H175873 2.210 9.762 10.102 1.0819 0.5582 0.4037 6433TIP3 H275874 2.302 9.813 9.994 0.0879 0.0546 -0.7024 6434TIP3 OH275875 3.084 10.199 8.695 0.3345 0.1805 0.2669 6434TIP3 H175876 3.127 10.114 8.681 -0.0338 0.0258 0.0479 6434TIP3 H275877 3.003 10.193 8.644 -0.7812 -0.1800 2.0212 6435TIP3 OH275878 7.659 4.801 1.707 0.3062 0.3571 -0.0398 6435TIP3 H175879 7.662 4.861 1.632 0.4820 -0.9130 -1.0709 6435TIP3 H275880 7.649 4.859 1.782 -0.0056 1.6652 -1.0408 6436TIP3 OH275881 2.905 1.151 0.249 -0.1598 -0.5728 0.1135 6436TIP3 H175882 2.903 1.172 0.342 -1.2358 -0.2772 0.0383 6436TIP3 H275883 2.996 1.165 0.223 0.0774 -0.3289 1.0387 6437TIP3 OH275884 2.085 8.014 0.373 -0.1079 -0.0163 0.1944 6437TIP3 H175885 2.071 8.100 0.333 0.7384 0.9269 1.8265 6437TIP3 H275886 2.179 8.008 0.386 -0.3609 -0.0489 2.4199 6438TIP3 OH275887 7.978 1.966 9.560 0.2737 0.9588 -0.4483 6438TIP3 H175888 8.049 1.904 9.540 -0.7668 0.2492 -2.2006 6438TIP3 H275889 7.899 1.911 9.564 -0.4893 1.9991 -0.8137 6439TIP3 OH275890 3.004 6.871 9.698 0.5517 -0.3677 -0.1092 6439TIP3 H175891 3.061 6.900 9.627 0.4038 0.6946 0.1901 6439TIP3 H275892 3.038 6.913 9.776 -1.5781 1.6802 -0.1657 6440TIP3 OH275893 1.613 3.080 2.147 0.2786 -0.5999 0.2454 6440TIP3 H175894 1.619 3.171 2.177 0.5708 -0.6012 0.1954 6440TIP3 H275895 1.537 3.044 2.192 -0.9027 0.1708 -1.0564 6441TIP3 OH275896 5.361 7.882 13.080 -0.0466 -0.4787 -0.0302 6441TIP3 H175897 5.353 7.977 13.081 0.8544 -0.2198 -3.8900 6441TIP3 H275898 5.410 7.861 13.159 0.0655 2.2800 0.7296 6442TIP3 OH275899 8.518 10.801 12.800 -0.3420 0.1426 -0.3722 6442TIP3 H175900 8.558 10.885 12.824 -0.2073 -0.2342 0.8365 6442TIP3 H275901 8.529 10.795 12.706 1.8169 0.3967 -0.1818 6443TIP3 OH275902 4.022 10.353 12.058 0.2872 -0.0470 -0.1365 6443TIP3 H175903 3.956 10.337 12.125 0.2556 0.7496 0.0380 6443TIP3 H275904 4.063 10.436 12.085 -0.3448 0.7620 -1.5867 6444TIP3 OH275905 6.718 0.010 9.598 0.4494 0.1659 -0.8167 6444TIP3 H175906 6.758 -0.024 9.518 0.3220 1.3678 -1.4212 6444TIP3 H275907 6.766 0.090 9.616 1.3886 -0.7773 1.1146 6445TIP3 OH275908 9.944 8.906 10.730 0.1116 -0.3873 0.7393 6445TIP3 H175909 10.016 8.846 10.715 -0.6608 -1.4856 1.2873 6445TIP3 H275910 9.868 8.849 10.747 -1.3481 0.6509 -1.7591 6446TIP3 OH275911 6.340 6.122 9.485 -0.3135 0.2554 -0.2200 6446TIP3 H175912 6.375 6.194 9.432 -0.6843 0.3568 -0.3260 6446TIP3 H275913 6.348 6.045 9.430 -1.2227 0.4559 -0.6410 6447TIP3 OH275914 4.346 2.702 13.532 -0.5401 0.2507 0.1047 6447TIP3 H175915 4.302 2.618 13.542 -0.0594 0.0762 0.8589 6447TIP3 H275916 4.431 2.681 13.495 0.0007 0.2692 1.2825 6448TIP3 OH275917 6.999 8.188 9.054 0.2839 -0.2013 -0.0632 6448TIP3 H175918 7.047 8.243 9.116 0.1196 -0.5041 0.3462 6448TIP3 H275919 6.924 8.156 9.105 1.0147 -1.7817 0.1003 6449TIP3 OH275920 11.503 10.110 8.822 -0.7053 -0.1936 0.7983 6449TIP3 H175921 11.436 10.128 8.888 0.5847 2.3286 1.5527 6449TIP3 H275922 11.563 10.184 8.828 2.3332 -2.4219 0.3587 6450TIP3 OH275923 10.402 5.892 0.402 0.4369 0.4446 -0.1741 6450TIP3 H175924 10.309 5.872 0.395 0.4819 -0.1773 0.7821 6450TIP3 H275925 10.422 5.882 0.496 1.4507 0.6104 -0.3574 6451TIP3 OH275926 10.192 6.677 8.716 0.2653 0.0394 -0.0436 6451TIP3 H175927 10.217 6.711 8.803 -0.1941 0.0990 0.0694 6451TIP3 H275928 10.229 6.589 8.713 -2.0374 -1.0798 1.3446 6452TIP3 OH275929 0.186 6.620 3.109 0.0648 0.0176 -0.0192 6452TIP3 H175930 0.206 6.713 3.097 2.4574 -0.5272 -0.7414 6452TIP3 H275931 0.260 6.586 3.159 -0.6587 -1.5524 0.0340 6453TIP3 OH275932 10.654 3.527 1.714 0.5835 -0.1835 -0.0794 6453TIP3 H175933 10.612 3.469 1.778 1.9392 -0.5195 0.5381 6453TIP3 H275934 10.747 3.510 1.723 0.8701 0.4930 -1.4727 6454TIP3 OH275935 9.228 4.184 13.123 0.1110 -0.2746 0.1178 6454TIP3 H175936 9.287 4.135 13.179 0.0803 0.2014 0.5733 6454TIP3 H275937 9.211 4.265 13.170 2.5907 1.6077 -1.9246 6455TIP3 OH275938 1.546 9.067 9.847 -0.6690 -0.1283 -0.3685 6455TIP3 H175939 1.492 9.067 9.926 -1.9565 0.0280 -1.2202 6455TIP3 H275940 1.626 9.111 9.873 -0.4911 -1.2795 1.2177 6456TIP3 OH275941 7.258 10.282 10.096 0.1369 -0.1482 -0.6380 6456TIP3 H175942 7.336 10.290 10.151 -0.0245 -0.3415 -0.3759 6456TIP3 H275943 7.198 10.228 10.147 0.4034 -1.2651 -1.4610 6457TIP3 OH275944 5.398 10.955 0.000 0.3015 -0.4467 -0.1369 6457TIP3 H175945 5.403 11.050 0.008 1.0127 -0.5240 0.5093 6457TIP3 H275946 5.309 10.933 0.028 0.4642 -0.0539 0.7168 6458TIP3 OH275947 1.709 3.980 0.658 0.1701 0.2158 -0.2356 6458TIP3 H175948 1.703 3.911 0.724 2.2532 0.5768 0.4255 6458TIP3 H275949 1.794 3.965 0.615 0.1168 1.6395 -0.9166 6459TIP3 OH275950 7.721 7.720 9.391 0.5499 0.4691 0.1247 6459TIP3 H175951 7.781 7.794 9.385 -0.2892 1.0833 -1.1669 6459TIP3 H275952 7.641 7.750 9.347 0.6493 -1.6363 -1.6659 6460TIP3 OH275953 9.759 0.200 1.966 0.4818 -0.7101 -0.4030 6460TIP3 H175954 9.695 0.158 2.024 0.1885 -0.8681 -0.8382 6460TIP3 H275955 9.725 0.289 1.954 0.4719 -0.7186 -0.4370 6461TIP3 OH275956 7.057 4.276 12.442 0.2087 0.1500 -0.9241 6461TIP3 H175957 7.150 4.253 12.452 0.2010 0.0699 -1.0493 6461TIP3 H275958 7.022 4.210 12.383 -0.0346 -0.0887 -0.5158 6462TIP3 OH275959 7.411 2.473 10.257 0.2902 -0.1619 -0.1960 6462TIP3 H175960 7.341 2.491 10.320 -0.7849 -3.1052 -0.3946 6462TIP3 H275961 7.368 2.480 10.171 0.9151 0.4994 -0.4680 6463TIP3 OH275962 5.356 4.788 0.274 0.8224 0.4576 0.2079 6463TIP3 H175963 5.434 4.828 0.235 -0.5127 0.6573 -2.4218 6463TIP3 H275964 5.364 4.695 0.254 0.1246 0.5624 -0.6158 6464TIP3 OH275965 10.817 1.903 0.157 -0.2740 0.0025 0.6547 6464TIP3 H175966 10.875 1.833 0.127 0.3203 0.7197 0.0690 6464TIP3 H275967 10.872 1.982 0.155 -1.3535 0.7662 -0.2609 6465TIP3 OH275968 1.798 10.047 11.224 -0.4716 0.0645 0.6532 6465TIP3 H175969 1.821 9.958 11.250 -1.5927 0.3085 2.7234 6465TIP3 H275970 1.882 10.088 11.203 0.4056 -0.6749 2.4825 6466TIP3 OH275971 7.728 11.090 9.920 -0.0231 -0.3783 -0.1752 6466TIP3 H175972 7.781 11.166 9.896 -0.7858 0.5368 0.8805 6466TIP3 H275973 7.781 11.014 9.896 0.7178 0.4761 -1.3643 6467TIP3 OH275974 8.094 6.131 11.599 0.0286 -0.3620 0.1776 6467TIP3 H175975 8.163 6.157 11.538 -0.2431 -1.4816 -0.6506 6467TIP3 H275976 8.124 6.048 11.635 -0.9625 -0.9866 -0.3674 6468TIP3 OH275977 8.993 8.621 13.198 -0.1055 0.6214 0.6358 6468TIP3 H175978 8.931 8.692 13.212 -0.2029 0.2718 2.1187 6468TIP3 H275979 9.071 8.663 13.164 -0.6453 1.2437 0.1363 6469TIP3 OH275980 6.039 3.911 11.336 -0.1389 -0.2824 -0.3927 6469TIP3 H175981 6.086 3.854 11.276 -0.1595 1.0087 -1.6891 6469TIP3 H275982 5.952 3.920 11.298 -0.3923 -0.0315 0.2238 6470TIP3 OH275983 5.038 6.910 9.065 -0.0655 0.2174 0.0008 6470TIP3 H175984 5.008 6.825 9.032 -0.2062 0.3793 -0.2961 6470TIP3 H275985 4.995 6.974 9.008 1.8995 0.4311 -1.3468 6471TIP3 OH275986 10.288 10.795 1.975 0.4889 0.0913 0.3907 6471TIP3 H175987 10.221 10.840 1.923 -0.7605 -1.9028 0.1944 6471TIP3 H275988 10.364 10.792 1.917 -0.4061 -0.7436 -0.7954 6472TIP3 OH275989 0.850 6.244 13.547 0.6419 0.4778 -0.5991 6472TIP3 H175990 0.823 6.332 13.571 0.6770 0.1403 0.7830 6472TIP3 H275991 0.835 6.238 13.453 1.3484 2.1969 -0.8482 6473TIP3 OH275992 5.101 9.100 9.547 -0.3362 0.0890 -0.0475 6473TIP3 H175993 5.076 9.043 9.619 -1.4439 -2.0459 -1.9914 6473TIP3 H275994 5.019 9.121 9.502 0.5045 -0.6681 -2.0711 6474TIP3 OH275995 9.712 1.821 10.064 -0.0796 -0.2829 0.2454 6474TIP3 H175996 9.645 1.889 10.070 -0.6897 -0.9513 1.2596 6474TIP3 H275997 9.794 1.866 10.086 -0.2588 0.4136 -0.4517 6475TIP3 OH275998 10.284 5.211 12.554 0.3430 0.3431 0.4509 6475TIP3 H175999 10.236 5.160 12.619 -1.0534 -0.0252 -0.8226 6475TIP3 H276000 10.299 5.296 12.596 0.7252 -0.3462 1.7586 6476TIP3 OH276001 11.502 6.255 9.660 -0.1123 -0.5065 0.0350 6476TIP3 H176002 11.446 6.223 9.589 -2.1664 -1.2835 1.9216 6476TIP3 H276003 11.471 6.343 9.678 -0.1266 -0.6034 0.4908 6477TIP3 OH276004 2.143 8.787 3.617 -0.1038 -0.0259 -0.0473 6477TIP3 H176005 2.104 8.863 3.661 -2.0903 0.3822 -2.3059 6477TIP3 H276006 2.223 8.821 3.577 -0.9714 0.9612 -1.0345 6478TIP3 OH276007 4.581 3.627 11.873 0.2056 -0.3850 -0.0630 6478TIP3 H176008 4.661 3.606 11.824 -1.1845 -1.6669 -1.9916 6478TIP3 H276009 4.580 3.563 11.944 0.9347 -0.2816 0.0547 6479TIP3 OH276010 5.267 7.424 10.831 -0.0825 -0.0041 -0.1760 6479TIP3 H176011 5.300 7.504 10.791 -0.2605 -1.0535 -2.5891 6479TIP3 H276012 5.345 7.376 10.858 0.1277 0.1248 -0.5381 6480TIP3 OH276013 2.571 2.642 11.087 0.4886 0.3366 -0.6999 6480TIP3 H176014 2.531 2.724 11.059 -0.0535 0.6708 0.9669 6480TIP3 H276015 2.513 2.574 11.053 -1.0700 0.7840 0.9134 6481TIP3 OH276016 6.432 7.023 10.573 -0.3829 -0.4200 -0.4935 6481TIP3 H176017 6.418 7.060 10.660 0.6946 -0.7506 -0.1704 6481TIP3 H276018 6.387 6.939 10.574 0.6589 -0.9851 0.1704 6482TIP3 OH276019 9.788 5.274 10.941 -0.0540 0.5688 -0.5465 6482TIP3 H176020 9.782 5.189 10.984 2.4259 -0.1655 -1.4417 6482TIP3 H276021 9.728 5.330 10.989 -2.1322 -1.7718 -0.2062 6483TIP3 OH276022 4.001 6.291 0.225 -0.1469 -0.1515 0.0140 6483TIP3 H176023 4.028 6.313 0.136 -0.0412 -0.3946 -0.0147 6483TIP3 H276024 4.077 6.314 0.280 0.2781 -1.2036 -0.1133 6484TIP3 OH276025 6.837 5.818 9.636 0.4477 -0.7166 -0.4497 6484TIP3 H176026 6.911 5.758 9.646 -1.8603 -3.8259 -0.6781 6484TIP3 H276027 6.798 5.824 9.723 0.1404 -0.2480 -0.6151 6485TIP3 OH276028 4.082 10.551 10.945 -0.1747 0.0438 0.3704 6485TIP3 H176029 4.101 10.492 10.871 1.3656 -0.0548 0.8073 6485TIP3 H276030 4.164 10.600 10.958 -1.1135 1.6162 0.6380 6486TIP3 OH276031 7.092 0.144 3.726 -0.2193 0.0987 0.0056 6486TIP3 H176032 7.022 0.094 3.770 -0.3912 0.4598 0.1469 6486TIP3 H276033 7.083 0.233 3.761 2.4931 -0.5134 2.7034 6487TIP3 OH276034 5.746 9.345 1.531 -0.2040 0.3012 -0.1273 6487TIP3 H176035 5.743 9.360 1.436 -2.8237 1.1284 0.0018 6487TIP3 H276036 5.676 9.400 1.565 0.5297 -0.1791 2.2930 6488TIP3 OH276037 7.650 10.086 1.228 -0.6949 0.0740 0.2423 6488TIP3 H176038 7.743 10.106 1.237 -1.0892 1.2681 2.2733 6488TIP3 H276039 7.643 10.041 1.143 1.7107 -0.1126 0.0819 6489TIP3 OH276040 7.866 7.981 11.196 0.2060 0.1067 0.0694 6489TIP3 H176041 7.921 8.026 11.259 -0.9852 1.1008 0.4343 6489TIP3 H276042 7.830 7.906 11.244 -0.4784 0.7024 0.4999 6490TIP3 OH276043 10.856 8.959 11.499 -0.3097 -0.3714 -0.2450 6490TIP3 H176044 10.925 8.894 11.504 0.5163 0.4649 -0.3954 6490TIP3 H276045 10.796 8.937 11.571 -0.4452 -1.7099 -0.7465 6491TIP3 OH276046 11.089 1.625 9.571 -0.3408 -0.5238 0.7246 6491TIP3 H176047 11.039 1.617 9.490 1.3133 0.1130 -0.3997 6491TIP3 H276048 11.163 1.681 9.549 -0.2282 0.2863 2.8734 6492TIP3 OH276049 11.068 8.758 9.833 -0.5309 0.1431 0.1314 6492TIP3 H176050 11.161 8.771 9.855 -0.6288 0.1238 0.5668 6492TIP3 H276051 11.040 8.687 9.890 -0.2377 -1.4599 -1.5993 6493TIP3 OH276052 6.472 3.539 10.555 0.1623 -0.0954 0.2207 6493TIP3 H176053 6.509 3.621 10.588 -0.9066 0.6252 -0.3048 6493TIP3 H276054 6.431 3.499 10.631 -0.8010 0.7184 0.1505 6494TIP3 OH276055 7.018 7.096 9.241 -0.0569 0.4851 0.6833 6494TIP3 H176056 6.923 7.105 9.240 0.0949 2.5733 -1.0635 6494TIP3 H276057 7.040 7.054 9.158 0.4515 -2.8402 2.3128 6495TIP3 OH276058 0.606 5.912 1.245 0.2817 -0.6559 0.4241 6495TIP3 H176059 0.601 5.852 1.170 1.3530 -1.4831 0.9811 6495TIP3 H276060 0.557 5.867 1.314 0.8738 -0.7821 0.7685 6496TIP3 OH276061 0.829 5.470 0.007 0.1536 0.8172 0.4319 6496TIP3 H176062 0.917 5.442 0.034 0.3397 -1.5422 -2.1249 6496TIP3 H276063 0.772 5.443 0.079 1.3528 1.4246 1.6603 6497TIP3 OH276064 8.151 7.718 2.040 -0.2996 0.6134 -0.0737 6497TIP3 H176065 8.184 7.800 2.004 0.2627 0.4869 0.1444 6497TIP3 H276066 8.129 7.666 1.964 -0.2945 0.8223 -0.2198 6498TIP3 OH276067 9.471 9.261 2.829 0.3335 0.2213 -0.5713 6498TIP3 H176068 9.500 9.308 2.908 -0.9726 -2.3300 1.6091 6498TIP3 H276069 9.390 9.306 2.803 -0.4897 -0.2429 1.0138 6499TIP3 OH276070 7.684 6.932 10.352 -0.0911 -0.1596 -0.1501 6499TIP3 H176071 7.621 6.982 10.404 -0.4089 -1.4669 0.7618 6499TIP3 H276072 7.642 6.922 10.267 -1.6354 -1.9134 0.7617 6500TIP3 OH276073 1.522 1.544 10.544 -0.5258 -0.4013 0.3821 6500TIP3 H176074 1.595 1.604 10.529 -0.6690 -0.6143 -1.4863 6500TIP3 H276075 1.563 1.459 10.562 -0.3272 0.1420 2.8071 6501TIP3 OH276076 6.638 3.856 4.058 -0.4100 -0.5891 -0.6129 6501TIP3 H176077 6.552 3.875 4.096 -1.0770 -3.9464 -0.1350 6501TIP3 H276078 6.699 3.872 4.130 -1.2227 -2.6820 0.6608 6502TIP3 OH276079 10.095 3.887 12.617 -0.6279 -0.0242 -0.1134 6502TIP3 H176080 10.126 3.806 12.657 0.7067 0.0838 -0.8349 6502TIP3 H276081 10.009 3.902 12.655 -1.9065 -2.9343 -1.5534 6503TIP3 OH276082 9.641 6.100 8.375 -0.0571 -0.6148 -0.4253 6503TIP3 H176083 9.702 6.078 8.445 1.0973 0.9382 -0.8934 6503TIP3 H276084 9.650 6.194 8.364 -1.7781 -0.5142 -1.2428 6504TIP3 OH276085 10.698 9.671 8.468 -0.1664 0.1125 1.0307 6504TIP3 H176086 10.748 9.752 8.468 -0.0987 0.0820 0.1612 6504TIP3 H276087 10.736 9.619 8.397 -2.4519 0.7588 -0.8103 6505TIP3 OH276088 10.320 7.185 10.845 0.4494 0.0432 0.0036 6505TIP3 H176089 10.388 7.229 10.795 0.9608 0.6946 1.2272 6505TIP3 H276090 10.361 7.165 10.929 -0.6601 -0.1658 0.5120 6506TIP3 OH276091 2.407 0.360 11.471 -0.6620 0.1642 -0.5881 6506TIP3 H176092 2.343 0.309 11.521 -0.7278 0.3967 -0.4320 6506TIP3 H276093 2.354 0.425 11.424 -0.5502 0.2910 -0.5406 6507TIP3 OH276094 0.060 2.391 10.734 -0.3223 0.4319 0.3840 6507TIP3 H176095 0.145 2.371 10.693 -1.1429 0.6955 -1.5641 6507TIP3 H276096 0.015 2.306 10.736 0.0897 0.2169 1.7745 6508TIP3 OH276097 7.115 7.808 8.428 0.5884 -0.5797 -0.0090 6508TIP3 H176098 7.121 7.721 8.469 -0.2200 -0.6031 0.0932 6508TIP3 H276099 7.023 7.815 8.402 0.7031 0.1488 -0.2379 6509TIP3 OH276100 1.228 0.443 9.757 0.2991 0.3934 -0.7381 6509TIP3 H176101 1.260 0.411 9.672 0.7494 -0.7549 -0.1529 6509TIP3 H276102 1.137 0.412 9.761 -0.2054 1.6681 -1.3849 6510TIP3 OH276103 6.365 10.521 1.882 0.0631 0.6160 -0.7435 6510TIP3 H176104 6.365 10.545 1.789 -1.0499 -0.3124 -1.0130 6510TIP3 H276105 6.399 10.432 1.884 -0.0821 0.5672 -0.2879 6511TIP3 OH276106 10.709 3.257 6.006 0.6038 -0.4304 0.1050 6511TIP3 H176107 10.727 3.350 6.024 -0.5618 0.3422 -2.2269 6511TIP3 H276108 10.614 3.249 6.016 0.8984 -2.0058 2.5020 6512TIP3 OH276109 7.008 10.847 10.937 -0.5879 0.1944 0.3292 6512TIP3 H176110 7.018 10.905 10.862 -0.9743 -0.2864 -0.1024 6512TIP3 H276111 7.095 10.841 10.975 -0.3971 0.4666 -0.0604 6513TIP3 OH276112 9.707 6.612 13.302 0.1658 -0.1665 0.3640 6513TIP3 H176113 9.635 6.661 13.261 0.5404 0.5336 0.5480 6513TIP3 H276114 9.662 6.550 13.360 -0.2979 0.1302 0.3318 6514TIP3 OH276115 6.004 2.615 8.323 0.2403 0.2456 -0.0529 6514TIP3 H176116 6.050 2.681 8.374 0.3561 0.1855 -0.0809 6514TIP3 H276117 6.059 2.599 8.247 0.6327 -0.5008 0.3804 6515TIP3 OH276118 8.040 8.400 11.713 0.0805 0.2200 -0.3701 6515TIP3 H176119 8.089 8.432 11.789 0.9962 -0.7775 -0.5316 6515TIP3 H276120 7.974 8.468 11.698 -1.4639 -0.4782 2.5573 6516TIP3 OH276121 4.257 9.151 9.049 -0.2982 -0.1977 -0.7687 6516TIP3 H176122 4.199 9.201 8.992 -1.0610 1.9767 1.7105 6516TIP3 H276123 4.345 9.177 9.024 -0.5709 -0.0803 -1.6199 6517TIP3 OH276124 4.837 2.991 2.603 -0.3559 -0.0325 0.6158 6517TIP3 H176125 4.751 3.033 2.600 -0.2599 0.1826 0.7944 6517TIP3 H276126 4.826 2.919 2.665 -0.1464 0.6178 1.4404 6518TIP3 OH276127 7.126 10.075 9.283 0.2771 -0.1868 0.8080 6518TIP3 H176128 7.143 10.032 9.199 -1.9892 -1.8289 1.1006 6518TIP3 H276129 7.208 10.064 9.332 1.0636 -0.7059 -0.5434 6519TIP3 OH276130 2.056 8.454 13.278 -0.3647 0.4883 -0.3539 6519TIP3 H176131 2.066 8.366 13.241 1.4746 0.3732 0.3188 6519TIP3 H276132 2.033 8.508 13.203 0.2544 -0.2669 -1.1163 6520TIP3 OH276133 7.672 8.900 9.039 0.8088 -0.0384 0.0662 6520TIP3 H176134 7.584 8.863 9.040 -0.7608 3.3561 0.8403 6520TIP3 H276135 7.704 8.883 8.950 -0.6272 -1.2858 -0.2462 6521TIP3 OH276136 7.369 7.900 8.450 -0.3501 -0.2865 -0.2296 6521TIP3 H176137 7.290 7.860 8.414 -0.2148 -0.7199 -0.0543 6521TIP3 H276138 7.340 7.940 8.532 -1.2117 2.8687 -1.9149 6522TIP3 OH276139 8.720 4.293 9.490 -0.7036 -0.7306 -0.1886 6522TIP3 H176140 8.759 4.255 9.412 2.0963 2.1301 -0.3432 6522TIP3 H276141 8.630 4.315 9.464 0.0706 -0.1171 -2.5080 6523TIP3 OH276142 9.272 4.970 11.546 -0.1127 0.0956 0.2693 6523TIP3 H176143 9.350 4.916 11.534 -0.5240 -0.2848 -0.8388 6523TIP3 H276144 9.289 5.020 11.625 0.4561 -1.3701 1.1182 6524TIP3 OH276145 11.332 2.910 3.182 0.0661 0.0947 -0.2155 6524TIP3 H176146 11.387 2.915 3.260 -1.1997 0.1127 0.7069 6524TIP3 H276147 11.357 2.829 3.139 0.3188 -0.2512 0.5721 6525TIP3 OH276148 5.987 9.693 13.236 -0.3140 0.0476 -0.1356 6525TIP3 H176149 5.903 9.739 13.227 0.2792 1.3241 0.5387 6525TIP3 H276150 5.981 9.650 13.322 0.0413 0.8730 0.3147 6526TIP3 OH276151 1.921 9.974 0.095 0.1322 0.4373 0.3583 6526TIP3 H176152 1.854 9.987 0.162 -0.9042 0.4421 -0.6514 6526TIP3 H276153 1.997 10.021 0.129 -0.6774 1.2975 1.0721 6527TIP3 OH276154 8.141 0.465 11.162 -0.1376 0.1107 0.0823 6527TIP3 H176155 8.195 0.430 11.232 -1.1085 1.5306 1.6490 6527TIP3 H276156 8.172 0.555 11.150 -0.8226 0.2990 -0.3859 6528TIP3 OH276157 6.701 3.400 0.903 -0.2521 -0.0822 0.7083 6528TIP3 H176158 6.664 3.458 0.969 0.5661 0.0335 1.0835 6528TIP3 H276159 6.793 3.426 0.897 0.7248 -2.6642 2.4012 6529TIP3 OH276160 9.412 2.055 2.034 0.2667 0.6328 -0.3507 6529TIP3 H176161 9.334 1.999 2.035 1.3201 -0.9764 -2.2288 6529TIP3 H276162 9.475 2.009 2.090 0.5966 0.8095 -0.5778 6530TIP3 OH276163 8.707 4.729 12.521 0.2224 -0.1828 0.3431 6530TIP3 H176164 8.749 4.695 12.442 -2.1495 -2.4096 -0.0934 6530TIP3 H276165 8.644 4.793 12.489 -0.8886 -1.2397 0.3435 6531TIP3 OH276166 5.461 1.398 11.460 -0.0684 0.0433 -0.3152 6531TIP3 H176167 5.509 1.466 11.507 -0.6757 -0.4102 1.0094 6531TIP3 H276168 5.387 1.445 11.419 -0.7445 0.1347 0.9694 6532TIP3 OH276169 8.199 4.144 11.811 0.4307 -0.0174 -0.0899 6532TIP3 H176170 8.220 4.052 11.830 -0.5130 -0.5520 -1.4202 6532TIP3 H276171 8.129 4.165 11.873 -0.7509 -0.8713 -1.0810 6533TIP3 OH276172 4.703 9.126 13.544 0.2217 -0.3854 -0.1519 6533TIP3 H176173 4.787 9.151 13.584 0.0326 0.7243 -0.4137 6533TIP3 H276174 4.694 9.032 13.564 1.9531 -0.7508 -0.8895 6534TIP3 OH276175 8.496 3.324 12.443 0.0219 -0.2099 0.4339 6534TIP3 H176176 8.561 3.277 12.495 -0.5015 -2.2821 -0.6549 6534TIP3 H276177 8.455 3.256 12.390 -3.0191 1.0019 1.0378 6535TIP3 OH276178 7.550 6.788 9.251 0.2642 0.3685 0.1256 6535TIP3 H176179 7.606 6.862 9.275 -0.9199 1.2670 0.1602 6535TIP3 H276180 7.487 6.824 9.190 0.3876 -0.8923 -0.7878 6536TIP3 OH276181 5.909 4.488 12.645 0.2373 0.1858 -0.0594 6536TIP3 H176182 5.880 4.562 12.591 -1.6641 -0.3327 0.1616 6536TIP3 H276183 5.870 4.412 12.602 1.7734 -0.6678 -0.0105 6537TIP3 OH276184 7.988 4.767 8.728 -0.2492 -0.0036 0.3441 6537TIP3 H176185 7.971 4.729 8.814 -2.9914 -0.9991 -0.5231 6537TIP3 H276186 7.933 4.846 8.726 -0.7895 -0.3945 -0.7441 6538TIP3 OH276187 6.802 1.706 4.617 -0.2026 -0.3357 -0.2230 6538TIP3 H176188 6.807 1.663 4.703 0.1223 -0.0614 -0.1011 6538TIP3 H276189 6.709 1.723 4.605 -0.3276 -0.9893 -0.2350 6539TIP3 OH276190 10.063 7.541 10.735 -0.0619 -0.0842 -0.5957 6539TIP3 H176191 10.058 7.529 10.640 0.4382 -1.5409 -0.4602 6539TIP3 H276192 10.039 7.456 10.771 -0.8196 0.6197 0.6108 6540TIP3 OH276193 1.265 5.211 3.900 0.0926 0.0034 -0.1714 6540TIP3 H176194 1.304 5.198 3.986 -0.5434 2.7816 0.6162 6540TIP3 H276195 1.339 5.221 3.841 0.6207 1.8840 0.7487 6541TIP3 OH276196 8.866 4.576 8.786 -0.6181 -0.5907 0.6521 6541TIP3 H176197 8.816 4.573 8.704 0.0778 1.4420 0.0914 6541TIP3 H276198 8.951 4.540 8.764 -1.2750 -2.6454 1.2354 6542TIP3 OH276199 2.356 9.556 13.515 -0.0840 -0.9209 0.5286 6542TIP3 H176200 2.371 9.508 13.596 -0.7747 1.3176 2.0699 6542TIP3 H276201 2.413 9.632 13.521 -0.7077 -0.3186 -0.7357 6543TIP3 OH276202 0.616 1.999 9.390 -0.3288 -0.5505 -0.4070 6543TIP3 H176203 0.571 2.073 9.348 -1.6016 -1.8190 -1.3528 6543TIP3 H276204 0.666 1.958 9.320 1.0770 -0.1324 0.2984 6544TIP3 OH276205 10.387 10.449 12.562 -0.2969 -0.8955 0.3571 6544TIP3 H176206 10.430 10.531 12.584 0.6203 -1.5965 1.2737 6544TIP3 H276207 10.294 10.471 12.558 -0.1774 -0.0429 1.7408 6545TIP3 OH276208 1.015 10.621 10.597 -0.5793 0.3945 0.6166 6545TIP3 H176209 1.044 10.631 10.688 -0.6940 1.3879 0.5488 6545TIP3 H276210 0.995 10.527 10.589 1.5088 -0.1317 0.9737 6546TIP3 OH276211 2.738 8.724 9.783 0.6937 0.0503 0.5689 6546TIP3 H176212 2.820 8.739 9.831 1.2798 -0.7172 -0.1694 6546TIP3 H276213 2.741 8.785 9.709 1.2599 -0.9304 -0.2379 6547TIP3 OH276214 4.795 3.922 0.787 -0.1515 -0.5366 -0.1775 6547TIP3 H176215 4.878 3.961 0.759 -0.3746 0.8964 1.0439 6547TIP3 H276216 4.788 3.946 0.879 -1.6586 -1.1329 -0.1218 6548TIP3 OH276217 6.632 8.024 8.984 -0.0473 0.3662 -0.1438 6548TIP3 H176218 6.701 8.055 9.043 -0.6089 -1.0807 1.3647 6548TIP3 H276219 6.571 8.097 8.978 0.8596 1.1291 -0.2827 6549TIP3 OH276220 9.259 9.008 13.542 0.3037 -0.2959 -0.3196 6549TIP3 H176221 9.183 9.062 13.564 -0.6947 -1.6340 -0.3086 6549TIP3 H276222 9.302 8.991 13.626 -0.5764 -1.1970 -0.0259 6550TIP3 OH276223 8.082 4.424 9.594 0.5159 -0.2440 0.2348 6550TIP3 H176224 8.014 4.481 9.631 -0.1994 -0.1652 -1.1531 6550TIP3 H276225 8.164 4.465 9.621 0.0581 -0.3872 2.0154 6551TIP3 OH276226 8.508 3.022 0.871 -0.0365 0.1977 -0.0497 6551TIP3 H176227 8.596 3.042 0.839 -0.6903 1.6005 -1.0486 6551TIP3 H276228 8.469 2.969 0.801 -0.0248 -0.3504 0.3543 6552TIP3 OH276229 3.857 9.127 9.356 0.3144 -0.4308 0.1204 6552TIP3 H176230 3.935 9.086 9.320 0.6261 -0.7483 1.1081 6552TIP3 H276231 3.829 9.190 9.290 2.7398 1.3550 0.6930 6553TIP3 OH276232 0.712 7.260 9.760 -0.3611 0.1830 -0.2000 6553TIP3 H176233 0.710 7.343 9.712 0.1458 -0.2221 -0.9350 6553TIP3 H276234 0.680 7.283 9.848 -0.4524 1.1077 -0.4612 6554TIP3 OH276235 8.013 9.371 10.791 0.2315 0.0410 -0.0958 6554TIP3 H176236 7.941 9.418 10.833 1.0469 0.4413 0.8987 6554TIP3 H276237 8.036 9.424 10.715 -1.8355 -1.1318 -1.6473 6555TIP3 OH276238 7.245 3.137 11.569 -0.4673 0.0481 0.0914 6555TIP3 H176239 7.153 3.139 11.597 -0.1296 -1.4477 1.4257 6555TIP3 H276240 7.293 3.173 11.644 0.1461 -0.4975 -0.0300 6556TIP3 OH276241 9.661 10.156 1.653 -0.8934 0.3040 0.0600 6556TIP3 H176242 9.713 10.121 1.725 -3.0015 -0.3134 1.3757 6556TIP3 H276243 9.588 10.095 1.645 -1.5943 1.2953 -1.4880 6557TIP3 OH276244 5.336 8.638 12.756 0.1087 0.4986 -0.2448 6557TIP3 H176245 5.431 8.630 12.747 -0.0739 -0.0945 -2.0314 6557TIP3 H276246 5.306 8.664 12.669 -1.2875 1.6560 0.5445 6558TIP3 OH276247 3.637 6.517 13.501 -0.3666 -0.3258 -0.3850 6558TIP3 H176248 3.710 6.456 13.496 0.5770 0.5786 1.3432 6558TIP3 H276249 3.679 6.604 13.504 -1.6523 0.4395 -2.5387 6559TIP3 OH276250 11.525 1.113 12.892 -0.7838 0.1244 -0.0940 6559TIP3 H176251 11.604 1.067 12.921 1.1822 2.4329 -1.3842 6559TIP3 H276252 11.514 1.088 12.800 -1.1255 0.3650 -0.1233 6560TIP3 OH276253 7.518 6.199 11.341 -0.3327 -0.3641 0.9734 6560TIP3 H176254 7.513 6.170 11.432 -1.5991 -0.3657 0.9098 6560TIP3 H276255 7.458 6.142 11.293 0.8752 -0.8597 -0.0105 6561TIP3 OH276256 9.014 3.189 12.815 -0.3548 0.7370 -0.7342 6561TIP3 H176257 9.096 3.168 12.859 1.1265 3.5216 -1.9287 6561TIP3 H276258 8.966 3.244 12.878 -1.1374 -0.5036 -0.2179 6562TIP3 OH276259 4.478 11.376 1.350 -0.1248 0.8754 0.5963 6562TIP3 H176260 4.482 11.343 1.440 1.6238 -0.2510 0.1641 6562TIP3 H276261 4.444 11.303 1.299 -0.1245 1.1473 0.2041 6563TIP3 OH276262 2.204 10.158 11.382 -0.2800 -0.1420 1.0721 6563TIP3 H176263 2.245 10.186 11.464 0.2402 0.1061 0.7319 6563TIP3 H276264 2.208 10.062 11.384 0.8165 -0.1116 0.7968 6564TIP3 OH276265 6.720 3.641 3.011 0.1775 -0.8656 0.2651 6564TIP3 H176266 6.650 3.592 2.967 1.3026 -1.4394 -0.9505 6564TIP3 H276267 6.700 3.732 2.992 -0.8417 -0.9452 0.8682 6565TIP3 OH276268 10.761 11.401 2.640 0.3116 -0.3440 -0.0157 6565TIP3 H176269 10.702 11.380 2.567 -1.5414 4.5740 -0.3022 6565TIP3 H276270 10.717 11.367 2.717 -1.9848 1.4118 -0.4595 6566TIP3 OH276271 1.151 10.639 0.657 -0.2695 0.4903 -0.5362 6566TIP3 H176272 1.097 10.708 0.696 0.9595 0.5262 1.2214 6566TIP3 H276273 1.089 10.582 0.612 -1.8082 0.5457 1.3836 6567TIP3 OH276274 1.962 6.950 11.747 0.0428 0.6375 0.4110 6567TIP3 H176275 1.920 6.878 11.700 -0.2353 0.8979 0.2613 6567TIP3 H276276 1.959 7.024 11.686 -1.1497 1.2475 1.1806 6568TIP3 OH276277 5.137 5.948 10.648 0.1084 0.7362 0.3982 6568TIP3 H176278 5.134 5.997 10.566 -0.1668 -2.2265 -1.5190 6568TIP3 H276279 5.197 5.875 10.630 -0.4302 -0.3463 2.6377 6569TIP3 OH276280 1.522 9.772 10.568 0.2235 0.5338 -0.1224 6569TIP3 H176281 1.458 9.724 10.619 2.0161 -0.5768 1.2009 6569TIP3 H276282 1.470 9.828 10.510 -1.8900 -0.1230 1.0522 6570TIP3 OH276283 8.615 7.068 8.978 0.3651 0.7261 0.0801 6570TIP3 H176284 8.611 7.163 8.990 0.9797 0.7014 0.5673 6570TIP3 H276285 8.709 7.049 8.975 0.2523 0.3110 -1.5154 6571TIP3 OH276286 3.514 8.904 10.585 0.1699 0.3676 0.8999 6571TIP3 H176287 3.467 8.845 10.526 1.2520 0.3090 0.0609 6571TIP3 H276288 3.552 8.847 10.651 1.8090 -0.0389 -0.3047 6572TIP3 OH276289 5.178 7.838 10.531 0.1705 0.1398 -0.6909 6572TIP3 H176290 5.083 7.830 10.524 0.0880 0.6479 -0.2389 6572TIP3 H276291 5.197 7.816 10.623 0.9517 -3.9892 -1.6211 6573TIP3 OH276292 9.234 11.571 12.297 -0.1698 -0.3432 0.1429 6573TIP3 H176293 9.243 11.485 12.337 -2.5250 -0.7263 -0.0032 6573TIP3 H276294 9.254 11.557 12.205 0.5852 -0.4635 0.3182 6574TIP3 OH276295 8.744 5.992 9.141 -0.6047 0.2655 0.5715 6574TIP3 H176296 8.824 6.042 9.158 -1.0086 0.3874 2.3324 6574TIP3 H276297 8.680 6.058 9.112 -0.5755 0.4588 0.9476 6575TIP3 OH276298 5.521 11.396 12.663 0.2324 0.3980 -0.2143 6575TIP3 H176299 5.608 11.356 12.671 -0.4169 -1.3399 -1.2878 6575TIP3 H276300 5.476 11.373 12.744 0.1117 -0.4457 -0.5148 6576TIP3 OH276301 8.062 0.280 10.965 -0.5109 -0.1355 0.6630 6576TIP3 H176302 7.996 0.325 10.913 -0.5926 0.0554 0.9255 6576TIP3 H276303 8.110 0.350 11.009 -0.4287 -0.2917 0.8256 6577TIP3 OH276304 8.668 5.821 10.997 0.3029 0.1517 0.2595 6577TIP3 H176305 8.754 5.850 10.967 0.5307 1.2446 1.8209 6577TIP3 H276306 8.685 5.736 11.039 0.4893 0.0281 -0.0634 6578TIP3 OH276307 1.605 7.765 9.108 0.4029 -0.3767 0.6082 6578TIP3 H176308 1.549 7.720 9.171 -1.5771 0.4660 -0.4726 6578TIP3 H276309 1.670 7.811 9.162 0.3962 -1.7706 1.8645 6579TIP3 OH276310 8.407 10.848 9.679 0.3602 -0.0877 -0.0643 6579TIP3 H176311 8.370 10.935 9.669 0.0424 -0.3707 -1.6277 6579TIP3 H276312 8.460 10.835 9.600 -0.2315 -1.6027 -0.2501 6580TIP3 OH276313 0.325 8.023 12.135 -0.3744 0.1665 -0.7707 6580TIP3 H176314 0.321 8.025 12.039 -2.7999 -1.5950 -0.7948 6580TIP3 H276315 0.234 8.010 12.162 0.5810 -2.3324 1.6401 6581TIP3 OH276316 2.511 5.519 10.633 -0.3858 0.1629 0.2178 6581TIP3 H176317 2.588 5.486 10.679 0.4991 2.1303 0.2399 6581TIP3 H276318 2.545 5.555 10.551 -1.4730 -0.1562 -0.3896 6582TIP3 OH276319 4.868 2.069 0.755 0.1513 -0.1000 0.1020 6582TIP3 H176320 4.818 1.998 0.715 0.1305 -0.4238 0.7058 6582TIP3 H276321 4.817 2.148 0.735 -0.7498 -0.4480 0.9282 6583TIP3 OH276322 8.706 0.093 2.054 -0.7189 0.0463 0.2176 6583TIP3 H176323 8.630 0.043 2.083 -0.1241 -0.9014 0.2038 6583TIP3 H276324 8.681 0.185 2.065 -2.1337 -0.2362 -0.5167 6584TIP3 OH276325 1.020 5.123 13.432 -0.9153 0.2235 -0.5151 6584TIP3 H176326 0.982 5.172 13.359 1.2352 0.2874 -1.6656 6584TIP3 H276327 1.023 5.032 13.402 -0.6375 0.1355 -0.2332 6585TIP3 OH276328 10.340 6.506 0.540 -0.2755 0.0686 0.7167 6585TIP3 H176329 10.412 6.531 0.483 -0.7638 -0.2104 -0.0366 6585TIP3 H276330 10.381 6.451 0.607 0.0514 -1.0939 -0.3918 6586TIP3 OH276331 7.153 4.493 3.260 -0.1957 -0.0666 -0.2816 6586TIP3 H176332 7.083 4.552 3.233 0.2455 -0.0544 -1.4612 6586TIP3 H276333 7.121 4.454 3.342 -2.6891 -1.8284 -1.9164 6587TIP3 OH276334 5.179 2.095 11.663 -0.5424 0.4476 -0.1234 6587TIP3 H176335 5.245 2.130 11.603 -0.7744 1.6181 0.2751 6587TIP3 H276336 5.214 2.011 11.691 1.9284 1.9867 1.8537 6588TIP3 OH276337 4.824 6.212 11.192 0.0934 0.3218 0.0488 6588TIP3 H176338 4.847 6.131 11.238 1.4843 -0.5857 -2.0503 6588TIP3 H276339 4.891 6.275 11.220 -1.1247 0.8769 1.8603 6589TIP3 OH276340 0.251 5.782 10.772 0.5204 -0.3348 -0.0074 6589TIP3 H176341 0.212 5.759 10.688 -0.7417 0.5241 0.3116 6589TIP3 H276342 0.192 5.848 10.809 0.2936 -1.6384 2.1535 6590TIP3 OH276343 1.705 7.692 12.857 -0.6656 0.1325 -0.1541 6590TIP3 H176344 1.628 7.713 12.805 -1.0954 -1.3396 -0.1624 6590TIP3 H276345 1.734 7.607 12.825 0.9431 0.6148 -0.0999 6591TIP3 OH276346 8.392 6.726 11.418 -0.4938 0.1809 0.7060 6591TIP3 H176347 8.452 6.772 11.359 -1.3646 -0.0984 -0.4455 6591TIP3 H276348 8.439 6.647 11.444 0.0343 0.4731 0.6562 6592TIP3 OH276349 9.370 10.961 1.668 0.6201 0.2587 -0.1569 6592TIP3 H176350 9.292 10.920 1.630 2.1165 0.0960 -3.4253 6592TIP3 H276351 9.443 10.914 1.628 2.4111 2.0354 0.8520 6593TIP3 OH276352 6.453 6.666 10.734 0.3800 -0.0145 0.2234 6593TIP3 H176353 6.545 6.685 10.715 -0.1093 0.8297 -1.5288 6593TIP3 H276354 6.405 6.701 10.659 -0.9977 -4.7328 -1.4637 6594TIP3 OH276355 9.976 9.666 10.826 -0.0559 -0.2975 0.4294 6594TIP3 H176356 9.886 9.639 10.844 -0.6960 1.0942 -0.5130 6594TIP3 H276357 10.022 9.654 10.909 -1.3003 -0.3001 1.1347 6595TIP3 OH276358 10.378 9.247 13.547 0.1296 -0.2578 -0.2458 6595TIP3 H176359 10.284 9.249 13.567 -0.0908 -3.0892 -0.5835 6595TIP3 H276360 10.417 9.307 13.609 -1.9781 1.7967 -0.7470 6596TIP3 OH276361 2.522 10.467 10.755 -0.0664 -1.0042 0.3330 6596TIP3 H176362 2.450 10.529 10.770 1.4693 0.2981 3.2032 6596TIP3 H276363 2.495 10.416 10.679 -2.7491 1.2439 -0.3702 6597TIP3 OH276364 3.044 10.242 12.310 -0.1397 0.2309 0.2939 6597TIP3 H176365 3.011 10.168 12.259 -2.0087 0.3451 1.2371 6597TIP3 H276366 3.105 10.203 12.372 -0.2629 -0.3549 0.0553 6598TIP3 OH276367 8.379 6.794 8.523 0.4152 -0.0876 0.3330 6598TIP3 H176368 8.292 6.771 8.555 0.5762 -0.0866 0.7851 6598TIP3 H276369 8.364 6.835 8.438 -0.1801 1.5310 1.1815 6599TIP3 OH276370 1.803 5.299 1.632 -0.1829 0.3042 0.5548 6599TIP3 H176371 1.793 5.392 1.652 0.1205 0.3039 0.7151 6599TIP3 H276372 1.753 5.286 1.552 1.6504 1.0924 -0.7813 6600TIP3 OH276373 7.405 6.104 9.506 -0.2537 -0.1398 -0.1009 6600TIP3 H176374 7.412 6.157 9.585 0.8986 2.1162 -1.6063 6600TIP3 H276375 7.456 6.025 9.525 2.1443 1.4764 0.6026 6601TIP3 OH276376 11.029 4.845 10.703 -0.4726 -0.0372 -0.0959 6601TIP3 H176377 11.093 4.846 10.633 0.4316 0.5541 0.7098 6601TIP3 H276378 11.031 4.934 10.739 0.1386 -0.6791 1.5869 6602TIP3 OH276379 0.306 7.673 8.904 -0.0228 -0.5233 0.1329 6602TIP3 H176380 0.317 7.755 8.855 0.4073 -1.3137 -1.1570 6602TIP3 H276381 0.214 7.673 8.930 -0.3722 -0.2461 -1.0460 6603TIP3 OH276382 9.057 4.283 10.387 -0.0336 -0.0420 -0.0279 6603TIP3 H176383 9.012 4.199 10.391 -1.2254 0.5093 -1.0809 6603TIP3 H276384 9.031 4.328 10.467 -1.5420 0.3397 -0.7079 6604TIP3 OH276385 10.837 6.430 8.332 -0.3362 0.4814 0.4371 6604TIP3 H176386 10.805 6.520 8.329 -1.4077 0.0888 -1.0833 6604TIP3 H276387 10.915 6.430 8.276 -0.9639 0.2570 -0.4589 6605TIP3 OH276388 11.409 7.063 8.114 0.4202 -0.3766 -0.0712 6605TIP3 H176389 11.471 7.092 8.047 -0.9503 -0.3048 -1.3723 6605TIP3 H276390 11.331 7.038 8.065 -0.4011 -0.9843 1.4684 6606TIP3 OH276391 11.161 2.799 9.432 0.3971 -0.9086 -0.1393 6606TIP3 H176392 11.112 2.718 9.421 -0.9865 0.0295 -1.2449 6606TIP3 H276393 11.230 2.794 9.367 -0.5704 -0.5918 -1.2244 6607TIP3 OH276394 7.228 3.715 12.480 0.0840 -0.2025 -0.1751 6607TIP3 H176395 7.204 3.623 12.495 -0.2872 0.0838 1.0933 6607TIP3 H276396 7.149 3.754 12.443 0.3886 -0.4788 -1.1547 6608TIP3 OH276397 0.553 7.887 13.387 -0.6995 0.3927 -0.2822 6608TIP3 H176398 0.521 7.954 13.326 -2.0510 -0.5873 -0.6869 6608TIP3 H276399 0.559 7.933 13.471 -2.2485 0.8772 -0.4032 6609TIP3 OH276400 9.008 11.293 10.681 -0.4744 0.0359 0.2467 6609TIP3 H176401 8.923 11.259 10.653 -1.2740 1.2053 1.1360 6609TIP3 H276402 9.013 11.272 10.774 1.7665 -3.0337 -0.4238 6610TIP3 OH276403 11.247 7.427 12.645 0.2387 0.4034 -0.4828 6610TIP3 H176404 11.317 7.472 12.599 -0.7310 2.0209 -0.4685 6610TIP3 H276405 11.222 7.487 12.716 -0.3836 -0.6471 0.2179 6611TIP3 OH276406 5.060 4.803 12.652 0.3986 0.4783 0.3338 6611TIP3 H176407 5.107 4.802 12.736 -0.7605 0.1132 1.0064 6611TIP3 H276408 5.077 4.716 12.615 1.8022 1.0103 -0.3575 6612TIP3 OH276409 11.479 1.789 9.712 0.4671 0.0871 0.6379 6612TIP3 H176410 11.479 1.725 9.784 1.2980 0.6523 1.1630 6612TIP3 H276411 11.392 1.781 9.673 -0.8368 1.2469 3.0520 6613TIP3 OH276412 1.254 6.557 11.221 0.4455 0.4968 -0.0179 6613TIP3 H176413 1.264 6.486 11.158 -0.2427 0.1771 0.2254 6613TIP3 H276414 1.236 6.634 11.168 1.7012 0.6127 -0.3202 6614TIP3 OH276415 11.496 2.593 10.473 -0.2161 -0.0591 -0.5842 6614TIP3 H176416 11.493 2.510 10.425 -1.3060 0.7279 -1.9595 6614TIP3 H276417 11.474 2.659 10.407 -1.2441 1.1376 0.8995 6615TIP3 OH276418 5.798 0.661 10.087 0.4316 0.4374 0.3496 6615TIP3 H176419 5.747 0.661 10.168 -0.2947 2.7215 -0.0272 6615TIP3 H276420 5.885 0.631 10.114 -0.4547 -1.3550 1.4378 6616TIP3 OH276421 8.192 3.901 10.427 0.3169 -0.2298 -0.1084 6616TIP3 H176422 8.224 3.858 10.348 0.3546 -1.0191 0.3303 6616TIP3 H276423 8.249 3.978 10.437 1.0967 -0.7857 -0.1803 6617TIP3 OH276424 4.266 5.027 10.996 0.2283 -0.0860 1.0936 6617TIP3 H176425 4.308 4.941 10.999 1.0381 0.1392 -1.3009 6617TIP3 H276426 4.337 5.088 10.977 -0.7521 0.6818 -0.2795 6618TIP3 OH276427 1.674 8.307 3.984 -0.4655 -0.1145 0.3485 6618TIP3 H176428 1.721 8.369 4.040 1.5195 -0.2351 -1.0605 6618TIP3 H276429 1.633 8.246 4.045 -0.3192 1.0856 1.7008 6619TIP3 OH276430 7.123 5.350 11.199 -0.3994 -0.5664 -0.2632 6619TIP3 H176431 7.146 5.435 11.163 0.8121 -0.0056 1.6624 6619TIP3 H276432 7.074 5.370 11.279 -0.3519 -1.6659 0.0620 6620TIP3 OH276433 10.609 3.914 3.018 -0.1518 0.6261 -0.1799 6620TIP3 H176434 10.697 3.901 2.984 0.1467 0.0540 0.7711 6620TIP3 H276435 10.614 3.996 3.067 -0.3667 1.0184 -0.8061 6621TIP3 OH276436 7.112 9.569 11.816 -0.1318 0.9033 0.0660 6621TIP3 H176437 7.197 9.551 11.856 0.1709 0.0523 -0.9175 6621TIP3 H276438 7.118 9.531 11.728 -0.7194 2.8229 -0.8673 6622TIP3 OH276439 10.936 11.208 10.439 0.1718 0.1618 0.2287 6622TIP3 H176440 10.982 11.278 10.392 0.9243 0.5168 1.4454 6622TIP3 H276441 10.905 11.250 10.519 -1.7541 -0.2419 -0.2588 6623TIP3 OH276442 10.054 7.295 8.154 -0.3483 -0.5483 -0.3308 6623TIP3 H176443 9.976 7.347 8.175 0.8832 -0.1192 4.2484 6623TIP3 H276444 10.032 7.206 8.181 0.3969 -0.6210 0.0622 6624TIP3 OH276445 1.028 9.570 11.511 0.3617 0.1462 0.1746 6624TIP3 H176446 0.980 9.563 11.429 1.3337 -2.1720 -0.2873 6624TIP3 H276447 1.091 9.640 11.498 -0.6889 1.0013 -0.3864 6625TIP3 OH276448 0.322 5.614 9.670 0.1668 -0.0376 0.1003 6625TIP3 H176449 0.370 5.605 9.587 3.1170 0.2408 1.6402 6625TIP3 H276450 0.305 5.524 9.698 -0.0897 -0.1461 -0.3990 6626TIP3 OH276451 10.675 1.697 12.782 -0.1848 -0.1971 -0.1832 6626TIP3 H176452 10.695 1.629 12.718 -0.5319 -1.2266 0.7731 6626TIP3 H276453 10.649 1.649 12.860 -0.2921 1.0441 0.5624 6627TIP3 OH276454 11.077 7.525 8.439 0.0810 -0.3620 0.4739 6627TIP3 H176455 11.049 7.500 8.350 -0.2114 -0.5905 0.6302 6627TIP3 H276456 11.157 7.475 8.454 -0.0039 -0.5086 0.4362 6628TIP3 OH276457 7.264 11.185 9.552 -0.0847 -0.3992 0.3087 6628TIP3 H176458 7.356 11.193 9.574 0.1211 -2.0088 0.1430 6628TIP3 H276459 7.264 11.150 9.463 -0.8842 1.2866 -0.4006 6629TIP3 OH276460 6.292 8.897 1.469 0.4889 0.4856 -0.1623 6629TIP3 H176461 6.310 8.962 1.402 3.6638 -2.1419 -2.1780 6629TIP3 H276462 6.307 8.942 1.552 0.1948 2.8624 -1.3303 6630TIP3 OH276463 0.022 6.579 2.471 0.3046 -0.3337 0.0942 6630TIP3 H176464 -0.003 6.501 2.422 0.2540 -0.0201 -0.3775 6630TIP3 H276465 0.017 6.651 2.408 1.2414 -0.0830 0.2806 6631TIP3 OH276466 4.715 7.146 1.888 -0.3150 -0.1814 -0.4213 6631TIP3 H176467 4.653 7.212 1.856 0.2741 0.6372 0.0909 6631TIP3 H276468 4.698 7.141 1.982 0.7312 0.4520 -0.1735 6632TIP3 OH276469 3.593 7.768 0.089 0.3048 -0.0465 0.2902 6632TIP3 H176470 3.573 7.855 0.053 2.6115 -0.0125 -1.1641 6632TIP3 H276471 3.665 7.784 0.150 0.3073 -0.8554 0.5100 6633TIP3 OH276472 9.614 3.070 10.126 -0.2799 0.3631 -0.0508 6633TIP3 H176473 9.602 3.158 10.089 2.2362 0.3556 -1.1192 6633TIP3 H276474 9.699 3.075 10.171 -0.1020 -1.4882 -0.1063 6634TIP3 OH276475 3.331 10.223 12.177 0.0458 0.3493 -0.2129 6634TIP3 H176476 3.334 10.182 12.091 -0.1637 1.1881 -0.6326 6634TIP3 H276477 3.352 10.153 12.239 -0.4390 -0.4093 -0.8999 6635TIP3 OH276478 8.123 9.991 11.498 -0.4998 -0.1897 0.5751 6635TIP3 H176479 8.146 9.950 11.414 0.0404 -0.2651 0.7583 6635TIP3 H276480 8.143 9.924 11.563 -0.1968 0.1447 0.8258 6636TIP3 OH276481 5.515 9.772 10.824 0.0313 0.7025 0.1418 6636TIP3 H176482 5.545 9.682 10.835 -0.2403 0.3898 -1.3919 6636TIP3 H276483 5.419 9.766 10.824 -0.0882 1.3898 2.7011 6637TIP3 OH276484 9.139 6.499 2.783 0.2695 -0.3281 0.2856 6637TIP3 H176485 9.139 6.556 2.706 0.6475 -1.0965 -0.3014 6637TIP3 H276486 9.185 6.549 2.850 0.7776 -0.0246 -0.2772 6638TIP3 OH276487 4.199 6.289 1.825 -0.0341 0.7481 0.0765 6638TIP3 H176488 4.214 6.312 1.733 0.4563 0.4292 0.0741 6638TIP3 H276489 4.184 6.195 1.825 1.0491 0.5561 0.4374 6639TIP3 OH276490 11.084 8.755 8.501 0.4639 0.2507 -0.0365 6639TIP3 H176491 11.078 8.720 8.412 1.8410 0.4900 -0.2399 6639TIP3 H276492 11.113 8.845 8.489 1.6399 -0.0205 0.6934 6640TIP3 OH276493 9.035 3.682 9.732 0.1800 0.1372 -0.3387 6640TIP3 H176494 8.968 3.624 9.768 -0.3402 0.6517 -0.4647 6640TIP3 H276495 9.023 3.677 9.637 1.4032 -1.0461 -0.4621 6641TIP3 OH276496 9.090 11.289 12.470 -0.4357 -0.1766 0.3752 6641TIP3 H176497 9.037 11.304 12.392 -0.7631 1.4945 0.8659 6641TIP3 H276498 9.159 11.230 12.441 0.2033 1.3894 -1.5560 6642TIP3 OH276499 11.519 2.886 8.723 0.4782 -0.2360 0.0073 6642TIP3 H176500 11.440 2.846 8.759 0.0670 0.4129 -0.1611 6642TIP3 H276501 11.523 2.853 8.633 0.4173 -0.2888 0.0241 6643TIP3 OH276502 6.391 5.468 10.714 0.2487 0.2744 0.1379 6643TIP3 H176503 6.324 5.459 10.646 -0.2201 -0.3165 0.6782 6643TIP3 H276504 6.345 5.456 10.796 1.4536 -3.1758 0.4549 6644TIP3 OH276505 10.796 1.070 1.836 -0.2438 0.2441 -0.0951 6644TIP3 H176506 10.795 0.975 1.824 -2.6699 0.0019 1.2923 6644TIP3 H276507 10.746 1.104 1.762 0.9399 0.5019 -0.7939 6645TIP3 OH276508 6.301 7.965 9.778 0.1552 0.3635 0.1661 6645TIP3 H176509 6.355 8.043 9.765 1.4861 -0.6920 -0.9153 6645TIP3 H276510 6.363 7.897 9.803 -0.8578 -0.5892 0.1536 6646TIP3 OH276511 1.956 8.813 12.683 -0.0932 -0.5136 -0.1134 6646TIP3 H176512 1.886 8.798 12.746 -0.1454 -1.3058 -0.3574 6646TIP3 H276513 1.962 8.732 12.633 0.4645 -0.1689 -0.6238 6647TIP3 OH276514 10.319 9.625 10.821 -0.2514 -0.0013 0.6981 6647TIP3 H176515 10.288 9.691 10.758 0.3303 1.2400 1.6673 6647TIP3 H276516 10.394 9.584 10.777 0.3243 1.0428 0.6540 6648TIP3 OH276517 10.449 6.825 0.365 -0.1809 -0.4616 0.3568 6648TIP3 H176518 10.438 6.828 0.460 -0.2746 -0.0995 0.3387 6648TIP3 H276519 10.430 6.915 0.336 -0.6307 -0.6788 -0.0511 6649TIP3 OH276520 2.816 6.820 0.508 0.1765 -0.5016 -0.3832 6649TIP3 H176521 2.831 6.889 0.574 -0.8069 -0.5177 -0.1326 6649TIP3 H276522 2.893 6.763 0.516 -0.9146 -1.7769 2.3562 6650TIP3 OH276523 3.993 9.262 12.698 -0.0793 -0.4976 0.2698 6650TIP3 H176524 3.912 9.240 12.651 -0.4983 0.4772 0.5141 6650TIP3 H276525 4.058 9.202 12.663 -0.6054 -0.4243 -0.8602 6651TIP3 OH276526 6.429 8.591 0.939 0.4803 0.2181 0.0673 6651TIP3 H176527 6.519 8.560 0.942 0.3507 -0.1213 0.8536 6651TIP3 H276528 6.378 8.520 0.978 -0.3778 -0.4074 -2.0537 6652TIP3 OH276529 7.760 9.069 10.022 0.1473 -0.4139 -0.1996 6652TIP3 H176530 7.670 9.083 10.050 0.1675 0.6384 -0.5956 6652TIP3 H276531 7.761 9.096 9.930 1.4625 2.4424 0.5452 6653TIP3 OH276532 6.948 1.285 9.365 0.3463 -0.3179 -0.7381 6653TIP3 H176533 6.966 1.329 9.282 3.6436 0.4460 0.2307 6653TIP3 H276534 6.979 1.196 9.352 1.1341 -0.1199 -0.2707 6654TIP3 OH276535 9.433 10.843 8.945 -0.4245 -0.2525 0.4668 6654TIP3 H176536 9.465 10.763 8.987 -0.5530 -0.9591 -0.7199 6654TIP3 H276537 9.511 10.884 8.909 -0.4256 -0.1636 0.5673 6655TIP3 OH276538 6.581 0.666 11.694 -0.3273 0.4061 -0.5496 6655TIP3 H176539 6.658 0.653 11.638 -0.8642 -1.0484 -0.9947 6655TIP3 H276540 6.549 0.577 11.713 -1.2522 0.9419 0.5379 6656TIP3 OH276541 10.634 8.388 10.121 -0.3932 0.2759 0.7861 6656TIP3 H176542 10.549 8.371 10.082 -0.8477 2.8108 0.5072 6656TIP3 H276543 10.630 8.346 10.207 -2.2749 1.0606 1.1222 6657TIP3 OH276544 2.477 1.437 0.637 0.7252 0.1155 0.3461 6657TIP3 H176545 2.538 1.454 0.709 0.2598 1.5605 0.4295 6657TIP3 H276546 2.390 1.444 0.676 0.4218 2.3140 -0.5842 6658TIP3 OH276547 8.559 8.437 8.456 0.0342 -0.3427 -0.2063 6658TIP3 H176548 8.576 8.343 8.454 1.4507 -0.1170 -0.0444 6658TIP3 H276549 8.474 8.447 8.413 0.6640 -1.5320 -1.8253 6659TIP3 OH276550 1.736 8.579 13.108 0.5573 0.4787 0.0169 6659TIP3 H176551 1.736 8.505 13.169 -1.8522 -0.9158 -1.5007 6659TIP3 H276552 1.823 8.578 13.069 0.0987 -2.8062 -1.2559 6660TIP3 OH276553 8.541 8.324 8.814 -0.0934 -0.1631 -0.3553 6660TIP3 H176554 8.625 8.343 8.771 0.4744 -0.6230 0.5136 6660TIP3 H276555 8.480 8.306 8.742 -0.0505 2.4242 -1.1290 6661TIP3 OH276556 7.548 4.720 0.501 0.3687 0.0126 -0.0800 6661TIP3 H176557 7.486 4.733 0.429 1.2895 0.2491 -0.8443 6661TIP3 H276558 7.574 4.809 0.526 -3.0922 0.3156 3.4531 6662TIP3 OH276559 8.105 6.359 11.146 0.4101 -0.4044 -0.0994 6662TIP3 H176560 8.030 6.311 11.180 1.5456 -2.0426 0.2568 6662TIP3 H276561 8.159 6.376 11.223 0.5930 0.3821 -0.3971 6663TIP3 OH276562 1.823 2.631 10.061 0.6212 -0.0891 1.1167 6663TIP3 H176563 1.820 2.588 9.975 0.7571 -0.0434 1.0889 6663TIP3 H276564 1.784 2.568 10.121 0.4756 -0.0987 1.0114 6664TIP3 OH276565 9.622 2.830 0.334 0.1069 0.6936 0.2322 6664TIP3 H176566 9.611 2.736 0.349 0.4157 0.8138 1.2409 6664TIP3 H276567 9.538 2.868 0.361 0.4316 0.8403 1.0466 6665TIP3 OH276568 7.471 6.301 9.710 0.0374 -0.5723 0.0087 6665TIP3 H176569 7.549 6.351 9.733 -0.8652 1.0982 -0.3859 6665TIP3 H276570 7.434 6.273 9.794 0.4973 -0.4913 0.2405 6666TIP3 OH276571 10.069 3.459 1.027 0.7620 0.4484 -0.5090 6666TIP3 H176572 10.087 3.505 0.945 2.5590 -1.7658 -1.4802 6666TIP3 H276573 10.127 3.499 1.091 -0.3159 1.8878 -0.4003 6667TIP3 OH276574 9.224 8.344 1.662 -0.1131 -0.3879 0.1659 6667TIP3 H176575 9.242 8.380 1.574 1.5465 0.0387 0.6316 6667TIP3 H276576 9.265 8.407 1.721 -2.6766 0.2500 1.3904 6668TIP3 OH276577 5.596 2.297 1.325 0.8230 -0.0355 0.3025 6668TIP3 H176578 5.508 2.329 1.346 -0.8165 -0.9584 -3.9608 6668TIP3 H276579 5.598 2.209 1.363 -1.1679 -0.9261 -1.4185 6669TIP3 OH276580 0.281 0.156 13.066 -0.6358 0.3430 -0.4224 6669TIP3 H176581 0.221 0.082 13.066 -1.2429 0.8271 -0.7805 6669TIP3 H276582 0.338 0.141 12.991 -0.9860 0.4193 -0.7047 6670TIP3 OH276583 4.726 0.470 10.781 -1.0008 -0.2196 -0.1396 6670TIP3 H176584 4.763 0.494 10.866 0.2664 0.5316 -0.8667 6670TIP3 H276585 4.734 0.375 10.777 -1.2455 -0.2841 0.6396 6671TIP3 OH276586 4.410 7.766 9.944 0.6250 0.1975 -0.2823 6671TIP3 H176587 4.349 7.788 10.015 1.8827 -2.1223 1.6461 6671TIP3 H276588 4.443 7.851 9.915 -2.4331 1.4578 -0.5150 6672TIP3 OH276589 1.030 7.915 10.732 -0.0333 0.1631 -0.3199 6672TIP3 H176590 1.029 8.000 10.689 0.6023 0.1055 -0.4608 6672TIP3 H276591 1.123 7.899 10.751 -0.3118 0.2332 1.1843 6673TIP3 OH276592 6.857 8.165 1.516 -0.0434 0.7736 0.0435 6673TIP3 H176593 6.807 8.199 1.442 1.2603 -0.4038 -1.4782 6673TIP3 H276594 6.825 8.075 1.527 -0.1761 0.9152 0.8935 6674TIP3 OH276595 8.676 7.728 10.129 0.1700 0.1771 0.1772 6674TIP3 H176596 8.760 7.739 10.174 -0.2823 -0.9058 1.3553 6674TIP3 H276597 8.630 7.662 10.180 -0.5722 -0.8005 -1.6698 6675TIP3 OH276598 6.552 8.640 12.272 -0.1557 -0.4973 0.0730 6675TIP3 H176599 6.487 8.612 12.336 -0.4682 0.3496 0.1273 6675TIP3 H276600 6.636 8.617 12.313 -0.3610 -0.2436 0.6495 6676TIP3 OH276601 11.264 6.150 11.372 0.8357 -0.1365 0.2265 6676TIP3 H176602 11.179 6.110 11.393 0.6741 -1.6172 -2.6899 6676TIP3 H276603 11.324 6.075 11.366 1.7949 0.6420 -0.0684 6677TIP3 OH276604 7.877 3.333 1.443 -0.2437 -0.3923 -0.0321 6677TIP3 H176605 7.931 3.321 1.364 0.5095 0.1931 0.3795 6677TIP3 H276606 7.861 3.244 1.474 1.1438 -0.5691 0.2509 6678TIP3 OH276607 1.802 5.997 2.188 0.0256 -0.1623 -0.2010 6678TIP3 H176608 1.725 6.040 2.226 -1.1210 -1.6414 -0.7686 6678TIP3 H276609 1.860 6.069 2.164 -1.0146 0.9712 0.5663 6679TIP3 OH276610 7.993 3.941 0.354 0.6658 -0.4653 -0.2056 6679TIP3 H176611 8.085 3.916 0.358 0.7455 -0.3772 -1.3616 6679TIP3 H276612 7.988 4.007 0.285 -0.2071 -0.1926 0.0981 6680TIP3 OH276613 7.353 7.232 10.797 -0.1336 0.1884 0.0600 6680TIP3 H176614 7.356 7.325 10.820 -1.5490 0.0416 0.9577 6680TIP3 H276615 7.345 7.231 10.702 0.5382 0.9627 -0.0172 6681TIP3 OH276616 9.381 8.847 12.520 -0.0427 -0.4289 0.0209 6681TIP3 H176617 9.320 8.877 12.587 0.6158 1.5352 -0.1968 6681TIP3 H276618 9.329 8.845 12.440 -0.1632 -0.1193 0.0908 6682TIP3 OH276619 4.569 1.602 2.693 -0.1237 -0.2898 0.5206 6682TIP3 H176620 4.555 1.508 2.694 -0.1278 -0.2823 1.0749 6682TIP3 H276621 4.664 1.613 2.698 -0.1174 -0.2655 0.3544 6683TIP3 OH276622 4.103 7.068 10.166 -0.0707 -0.2321 0.0668 6683TIP3 H176623 4.097 7.135 10.098 -0.2199 -0.2720 0.0410 6683TIP3 H276624 4.013 7.038 10.178 0.0132 -0.5262 -0.0213 6684TIP3 OH276625 4.605 6.109 9.868 0.5977 0.0882 -0.9011 6684TIP3 H176626 4.631 6.196 9.900 -0.2072 0.2089 -0.5357 6684TIP3 H276627 4.509 6.110 9.874 0.6545 -2.0187 2.3271 6685TIP3 OH276628 1.544 0.046 13.244 0.1692 -0.1503 -0.4155 6685TIP3 H176629 1.601 -0.026 13.218 0.0378 -0.4448 0.0864 6685TIP3 H276630 1.552 0.050 13.340 -1.9913 -1.3721 -0.1119 6686TIP3 OH276631 4.162 4.625 10.109 0.6998 -0.0467 0.3130 6686TIP3 H176632 4.207 4.646 10.190 1.1635 0.9753 -0.1878 6686TIP3 H276633 4.135 4.710 10.074 2.7016 -0.1838 -1.8254 6687TIP3 OH276634 9.464 5.094 13.075 -0.4047 0.3003 0.1403 6687TIP3 H176635 9.461 5.056 12.987 -1.7630 0.7603 -0.0432 6687TIP3 H276636 9.440 5.022 13.133 2.4194 -0.5523 0.3955 6688TIP3 OH276637 6.223 0.455 0.939 -0.3178 0.7510 -0.0077 6688TIP3 H176638 6.198 0.503 1.018 1.0910 0.2958 0.7486 6688TIP3 H276639 6.220 0.363 0.965 0.9052 0.6322 -0.2451 6689TIP3 OH276640 10.989 4.746 10.152 -0.0457 0.0298 0.6826 6689TIP3 H176641 10.918 4.691 10.118 -0.2289 0.8466 -0.2984 6689TIP3 H276642 11.062 4.731 10.091 -0.5403 1.8951 -0.4368 6690TIP3 OH276643 3.914 0.576 10.818 0.0948 -0.1623 0.0133 6690TIP3 H176644 3.940 0.485 10.826 1.6438 0.4003 2.0248 6690TIP3 H276645 3.959 0.607 10.739 0.1461 -0.9404 -0.2654 6691TIP3 OH276646 2.354 10.101 10.339 0.3345 -0.4464 0.6566 6691TIP3 H176647 2.317 10.179 10.298 0.8845 0.4923 1.8925 6691TIP3 H276648 2.296 10.030 10.312 -0.2673 0.4050 -0.3599 6692TIP3 OH276649 5.745 8.122 9.422 -0.4803 -0.3190 0.0551 6692TIP3 H176650 5.761 8.208 9.382 2.1441 0.9685 3.4196 6692TIP3 H276651 5.650 8.111 9.419 -1.0097 3.1705 0.3311 6693TIP3 OH276652 9.473 5.637 3.039 0.2124 0.4145 -0.2619 6693TIP3 H176653 9.536 5.567 3.056 -1.1943 -0.6716 0.7457 6693TIP3 H276654 9.500 5.708 3.097 -0.3382 -0.6149 1.3368 6694TIP3 OH276655 11.452 8.546 10.496 -0.4788 0.2746 0.1206 6694TIP3 H176656 11.524 8.509 10.446 -1.4032 1.3891 -2.1983 6694TIP3 H276657 11.377 8.490 10.476 -1.0119 1.1211 -0.3318 6695TIP3 OH276658 7.852 8.361 9.621 0.3623 -0.7982 -0.0699 6695TIP3 H176659 7.934 8.394 9.656 0.2147 -0.2936 -0.2026 6695TIP3 H276660 7.802 8.439 9.597 0.0144 -1.1105 -0.3789 6696TIP3 OH276661 8.054 1.387 9.032 0.0320 0.0507 -0.1251 6696TIP3 H176662 7.980 1.327 9.032 -0.3069 0.3266 -2.9562 6696TIP3 H276663 8.015 1.474 9.031 0.3392 0.1953 -1.9157 6697TIP3 OH276664 6.417 2.406 10.373 -0.2069 0.0876 0.0062 6697TIP3 H176665 6.442 2.412 10.465 0.9103 -1.4391 -0.1515 6697TIP3 H276666 6.420 2.312 10.354 -0.8256 0.3464 -1.4764 6698TIP3 OH276667 3.350 4.383 8.688 -0.4812 0.4075 0.7541 6698TIP3 H176668 3.298 4.380 8.607 1.4002 1.2256 -0.5659 6698TIP3 H276669 3.329 4.467 8.728 0.5089 1.1986 -0.3110 6699TIP3 OH276670 4.413 8.892 11.367 -0.3684 0.5614 0.5168 6699TIP3 H176671 4.363 8.872 11.446 -0.2305 -1.6951 0.0844 6699TIP3 H276672 4.353 8.875 11.295 0.8181 -1.9457 0.0006 6700TIP3 OH276673 1.933 9.069 9.520 -0.4045 -0.3297 0.4152 6700TIP3 H176674 1.930 9.164 9.532 3.0186 -0.0569 0.1532 6700TIP3 H276675 1.938 9.057 9.425 2.5308 -0.4170 0.4723 6701TIP3 OH276676 0.206 1.672 9.404 -1.1456 0.1764 -0.3418 6701TIP3 H176677 0.161 1.737 9.457 -0.7177 0.4061 -0.2596 6701TIP3 H276678 0.289 1.712 9.380 -1.8350 0.5949 -2.2730 6702TIP3 OH276679 1.870 7.760 11.917 -0.8350 0.0333 -0.2594 6702TIP3 H176680 1.820 7.722 11.845 -0.5692 0.3024 -0.5863 6702TIP3 H276681 1.949 7.707 11.922 -0.2406 0.8205 -1.0262 6703TIP3 OH276682 2.849 5.454 1.479 0.5510 0.3027 0.2233 6703TIP3 H176683 2.838 5.374 1.427 0.9809 2.7113 -3.9633 6703TIP3 H276684 2.761 5.476 1.508 -0.0833 -0.0025 -1.3935 6704TIP3 OH276685 10.553 10.489 9.610 -0.1803 0.0465 -0.2443 6704TIP3 H176686 10.526 10.532 9.528 1.2347 -1.4637 -1.5885 6704TIP3 H276687 10.631 10.536 9.638 -0.1491 0.0075 -0.2652 6705TIP3 OH276688 9.394 6.318 10.555 -0.5401 0.3791 -0.1495 6705TIP3 H176689 9.422 6.312 10.646 1.2162 0.7089 -0.6241 6705TIP3 H276690 9.306 6.280 10.554 -0.4849 0.1236 1.6227 6706TIP3 OH276691 11.180 4.965 9.415 -0.4034 -0.6177 -0.0062 6706TIP3 H176692 11.152 4.881 9.378 -0.2263 -0.3610 -0.7324 6706TIP3 H276693 11.225 5.009 9.344 0.4370 -0.3401 0.6823 6707TIP3 OH276694 3.972 6.812 1.912 -0.5850 0.0012 -0.1527 6707TIP3 H176695 4.013 6.726 1.920 -0.4007 0.0383 -0.6724 6707TIP3 H276696 3.960 6.841 2.002 4.6545 1.9617 0.2829 6708TIP3 OH276697 9.581 10.093 9.348 0.0270 -0.0771 0.3614 6708TIP3 H176698 9.526 10.172 9.349 0.4846 0.3023 -1.2308 6708TIP3 H276699 9.548 10.042 9.274 0.5846 -0.7500 0.5702 6709TIP3 OH276700 6.649 6.760 2.530 -0.1637 -0.6879 -0.1916 6709TIP3 H176701 6.575 6.758 2.469 -0.1126 0.2466 -0.2926 6709TIP3 H276702 6.721 6.720 2.481 -0.3882 -0.8817 -0.3708 6710TIP3 OH276703 1.313 8.949 1.568 0.0102 0.0289 -0.2979 6710TIP3 H176704 1.315 9.033 1.521 -1.2324 0.4209 0.3106 6710TIP3 H276705 1.279 8.887 1.504 -2.9853 0.8221 0.3554 6711TIP3 OH276706 4.434 4.908 13.086 -0.1556 -0.1041 0.0097 6711TIP3 H176707 4.405 4.993 13.055 -0.7074 0.0218 0.8409 6711TIP3 H276708 4.444 4.919 13.181 1.4398 -0.4920 -0.1003 6712TIP3 OH276709 11.186 9.653 10.075 -0.0628 0.5141 0.6077 6712TIP3 H176710 11.268 9.648 10.026 -1.5930 -0.2770 -2.0865 6712TIP3 H276711 11.202 9.599 10.153 1.6133 -0.6502 -0.4569 6713TIP3 OH276712 0.546 11.501 2.078 0.1688 0.0450 -0.3052 6713TIP3 H176713 0.601 11.480 2.002 -0.8960 0.0579 -1.1006 6713TIP3 H276714 0.457 11.496 2.044 -0.2875 0.9033 0.7518 6714TIP3 OH276715 1.775 6.158 1.482 -1.0431 -0.3730 -1.0489 6714TIP3 H176716 1.747 6.247 1.463 -0.7459 -0.2823 -1.0656 6714TIP3 H276717 1.698 6.116 1.521 -0.4104 0.6661 1.4671 6715TIP3 OH276718 2.267 1.271 1.415 -0.1814 0.5250 0.4175 6715TIP3 H176719 2.237 1.348 1.367 1.8799 1.8952 1.2011 6715TIP3 H276720 2.355 1.254 1.382 0.5210 0.3093 2.2814 6716TIP3 OH276721 2.681 8.274 8.775 0.0283 0.2995 0.6127 6716TIP3 H176722 2.595 8.257 8.813 -0.7890 1.2023 -0.7581 6716TIP3 H276723 2.722 8.188 8.770 -2.0353 -0.6812 -1.5646 6717TIP3 OH276724 4.726 9.372 10.285 1.0466 -0.4899 0.5841 6717TIP3 H176725 4.755 9.416 10.205 1.0277 1.0075 1.3783 6717TIP3 H276726 4.670 9.300 10.254 -0.0412 0.8557 -0.7180 6718TIP3 OH276727 6.108 9.417 12.755 0.2480 -0.0459 -0.7250 6718TIP3 H176728 6.116 9.470 12.676 -1.9748 0.6396 -0.5449 6718TIP3 H276729 6.086 9.480 12.824 -0.9077 -0.9745 -0.2040 6719TIP3 OH276730 6.260 2.253 11.584 0.1805 -0.5289 -0.1197 6719TIP3 H176731 6.322 2.180 11.574 0.3610 -1.1222 3.7551 6719TIP3 H276732 6.184 2.214 11.628 -1.8515 0.7587 -2.2677 6720TIP3 OH276733 9.994 7.793 8.113 -0.0996 -0.3960 -0.0239 6720TIP3 H176734 9.980 7.715 8.059 -0.3005 -0.1406 -0.3438 6720TIP3 H276735 10.073 7.833 8.076 -0.2345 -0.2243 -0.1281 6721TIP3 OH276736 0.313 6.651 11.118 0.3601 0.1630 -0.1446 6721TIP3 H176737 0.329 6.557 11.112 -0.5686 -0.0693 0.7055 6721TIP3 H276738 0.353 6.677 11.201 1.5834 0.7490 -0.8951 6722TIP3 OH276739 1.960 4.431 11.449 -0.0882 0.6114 0.3006 6722TIP3 H176740 2.036 4.427 11.507 0.8829 -0.7115 -0.9819 6722TIP3 H276741 1.934 4.523 11.449 1.9654 1.2457 0.2267 6723TIP3 OH276742 1.158 9.178 9.984 -0.3131 0.5085 -0.3842 6723TIP3 H176743 1.166 9.248 9.919 2.7157 1.7367 1.1074 6723TIP3 H276744 1.201 9.103 9.944 0.0846 0.7613 -0.4348 6724TIP3 OH276745 10.570 6.749 12.508 0.4317 -0.5410 -0.0692 6724TIP3 H176746 10.500 6.781 12.451 0.4453 -0.0083 0.1980 6724TIP3 H276747 10.567 6.809 12.583 0.3215 -1.3147 0.5496 6725TIP3 OH276748 1.416 7.083 9.260 0.1128 0.7614 0.2494 6725TIP3 H176749 1.407 7.126 9.345 0.5936 -2.0553 1.8488 6725TIP3 H276750 1.358 7.132 9.202 -0.1746 2.8286 2.1573 6726TIP3 OH276751 11.552 6.309 0.800 0.0435 0.1436 -0.4581 6726TIP3 H176752 11.512 6.348 0.877 -0.5835 -1.1913 -0.0723 6726TIP3 H276753 11.610 6.241 0.834 0.6547 0.3104 -1.1226 6727TIP3 OH276754 9.277 6.453 8.589 -0.2893 -0.6760 0.4139 6727TIP3 H176755 9.373 6.449 8.581 -0.2606 -0.1287 0.4831 6727TIP3 H276756 9.249 6.507 8.515 -0.4908 -0.3177 0.7483 6728TIP3 OH276757 9.767 11.014 12.943 -0.7968 0.2866 0.1905 6728TIP3 H176758 9.810 10.974 12.868 0.1879 1.4831 0.0840 6728TIP3 H276759 9.837 11.024 13.008 -1.7617 -1.4188 1.6177 6729TIP3 OH276760 1.506 4.948 12.148 0.0510 -0.1146 -0.6759 6729TIP3 H176761 1.500 4.852 12.143 -0.9834 -0.0706 -0.5546 6729TIP3 H276762 1.475 4.969 12.236 -0.4867 0.3816 -0.9772 6730TIP3 OH276763 7.174 7.909 9.189 0.1915 -0.2703 0.2856 6730TIP3 H176764 7.090 7.890 9.229 0.2769 0.5233 0.8640 6730TIP3 H276765 7.190 7.836 9.129 -0.6555 -0.6857 0.5641 6731TIP3 OH276766 4.137 9.722 0.563 -0.8007 -0.1134 0.1874 6731TIP3 H176767 4.192 9.791 0.526 0.6495 -1.0818 0.4475 6731TIP3 H276768 4.102 9.676 0.486 1.1580 -1.3018 -0.0862 6732TIP3 OH276769 3.282 2.582 13.590 0.5909 0.0982 -0.3740 6732TIP3 H176770 3.246 2.668 13.570 1.1248 0.3326 -0.3383 6732TIP3 H276771 3.368 2.600 13.628 0.1628 -0.3929 0.8594 6733TIP3 OH276772 2.908 8.572 10.295 0.1705 -0.0566 0.5181 6733TIP3 H176773 2.990 8.565 10.246 0.6670 0.7248 1.2277 6733TIP3 H276774 2.870 8.654 10.266 0.4037 0.3460 1.3366 6734TIP3 OH276775 1.697 8.023 12.595 0.3824 -0.4844 0.5950 6734TIP3 H176776 1.618 8.069 12.568 -0.9089 -2.3922 1.0126 6734TIP3 H276777 1.720 7.969 12.520 1.5256 0.2967 0.3500 6735TIP3 OH276778 0.084 10.834 9.197 0.2800 -0.6106 0.3233 6735TIP3 H176779 0.159 10.886 9.226 1.4601 -1.8598 -0.3744 6735TIP3 H276780 0.118 10.745 9.188 -0.8558 -0.9114 -1.6154 6736TIP3 OH276781 0.164 7.920 10.584 0.3565 0.3541 -0.2085 6736TIP3 H176782 0.252 7.956 10.579 -0.2621 2.7758 3.0160 6736TIP3 H276783 0.107 7.991 10.554 -0.6727 0.6164 2.1537 6737TIP3 OH276784 11.168 7.716 9.472 -0.3919 0.3918 0.2140 6737TIP3 H176785 11.256 7.753 9.461 0.6563 -2.1301 -0.6493 6737TIP3 H276786 11.124 7.737 9.390 -0.2118 0.7214 0.1977 6738TIP3 OH276787 8.475 10.535 12.665 -0.5307 0.4354 -0.6663 6738TIP3 H176788 8.530 10.457 12.672 -1.0540 -0.1919 -2.6739 6738TIP3 H276789 8.503 10.591 12.737 1.7391 -0.4582 -0.7691 6739TIP3 OH276790 5.532 4.646 10.224 0.1733 -0.0540 -0.3910 6739TIP3 H176791 5.513 4.581 10.292 0.7235 0.7164 0.5216 6739TIP3 H276792 5.578 4.716 10.270 -1.0514 1.3504 -1.1963 6740TIP3 OH276793 2.275 3.450 12.927 0.9169 -0.0570 -0.5770 6740TIP3 H176794 2.352 3.394 12.927 0.4523 -0.7026 -0.4809 6740TIP3 H276795 2.201 3.390 12.918 0.4265 0.5577 -0.7392 6741TIP3 OH276796 9.340 6.095 9.790 0.0632 -0.6449 -0.3174 6741TIP3 H176797 9.346 6.188 9.814 -1.0375 -1.0643 1.7898 6741TIP3 H276798 9.431 6.067 9.780 0.4364 0.4275 -0.0829 6742TIP3 OH276799 4.119 0.266 0.984 -0.2421 -0.5044 0.2291 6742TIP3 H176800 4.124 0.170 0.982 0.8173 -0.4527 -0.3457 6742TIP3 H276801 4.057 0.285 1.054 1.4934 -1.5761 2.1819 6743TIP3 OH276802 9.700 9.732 11.612 -0.0536 -0.1362 -0.3919 6743TIP3 H176803 9.794 9.752 11.610 0.1536 -1.0851 -2.1581 6743TIP3 H276804 9.689 9.680 11.691 0.9866 -0.2951 -0.3303 6744TIP3 OH276805 9.805 8.171 13.052 -0.3031 -0.0602 0.0689 6744TIP3 H176806 9.712 8.195 13.053 -0.4578 -0.3086 3.6397 6744TIP3 H276807 9.850 8.245 13.092 0.4769 -1.4013 1.8514 6745TIP3 OH276808 9.904 7.685 0.217 -0.0059 0.2453 0.2429 6745TIP3 H176809 9.835 7.619 0.217 -0.3110 0.5534 1.2521 6745TIP3 H276810 9.978 7.641 0.259 -1.1189 1.4176 3.7077 6746TIP3 OH276811 9.741 11.101 9.774 -0.0318 -0.7042 0.1920 6746TIP3 H176812 9.658 11.113 9.728 0.1477 0.0941 0.0609 6746TIP3 H276813 9.777 11.189 9.782 0.7653 -1.0326 0.3212 6747TIP3 OH276814 10.089 8.827 9.233 -0.0858 0.9219 -0.4713 6747TIP3 H176815 10.068 8.907 9.185 -0.3644 1.6910 0.8673 6747TIP3 H276816 10.049 8.840 9.319 0.2538 -0.4728 -0.0808 6748TIP3 OH276817 1.468 9.490 10.332 0.2904 0.0271 0.2321 6748TIP3 H176818 1.552 9.456 10.362 -0.1316 0.3145 1.8002 6748TIP3 H276819 1.404 9.451 10.390 -0.9301 -1.6475 -2.0671 6749TIP3 OH276820 10.807 7.332 9.497 0.2966 0.3904 0.9370 6749TIP3 H176821 10.759 7.385 9.561 1.3117 -1.3849 3.3273 6749TIP3 H276822 10.855 7.268 9.550 -0.6866 -2.8231 -1.7251 6750TIP3 OH276823 2.296 9.980 8.599 -0.4028 -0.1087 0.1370 6750TIP3 H176824 2.291 9.917 8.671 1.6035 0.1170 0.5295 6750TIP3 H276825 2.372 9.952 8.548 -0.1995 1.2982 -0.3696 6751TIP3 OH276826 3.213 5.073 12.209 0.4513 0.0508 -0.1003 6751TIP3 H176827 3.231 5.020 12.132 -0.6988 -2.1622 1.0577 6751TIP3 H276828 3.131 5.118 12.189 -0.0308 -0.7964 -0.0592 6752TIP3 OH276829 9.226 9.924 9.606 0.5189 -0.3722 -0.0006 6752TIP3 H176830 9.315 9.945 9.633 -0.3533 1.3547 1.7621 6752TIP3 H276831 9.183 10.008 9.594 -1.5706 -1.0903 1.7345 6753TIP3 OH276832 2.547 11.210 11.914 0.1793 0.2385 0.0819 6753TIP3 H176833 2.619 11.149 11.901 1.4964 1.9384 -1.0588 6753TIP3 H276834 2.588 11.291 11.944 -1.2409 1.2302 -0.4999 6754TIP3 OH276835 7.377 10.534 10.072 -0.2694 0.0596 0.2326 6754TIP3 H176836 7.320 10.554 10.146 1.1579 0.8194 1.1669 6754TIP3 H276837 7.361 10.442 10.054 -1.9157 0.2926 0.3333 6755TIP3 OH276838 2.919 7.466 8.066 0.3249 -0.1646 0.2267 6755TIP3 H176839 2.846 7.479 8.128 -1.1571 -0.3553 -1.4040 6755TIP3 H276840 2.938 7.373 8.071 0.0492 -0.2234 0.2221 6756TIP3 OH276841 2.597 6.847 13.446 -0.2612 0.0244 0.4221 6756TIP3 H176842 2.600 6.771 13.504 -0.5618 -0.9165 -0.7584 6756TIP3 H276843 2.578 6.811 13.359 -2.2710 1.6098 0.1222 6757TIP3 OH276844 7.216 5.307 10.232 0.3925 0.4511 0.0982 6757TIP3 H176845 7.269 5.301 10.311 -2.1866 -0.3135 1.8899 6757TIP3 H276846 7.220 5.220 10.193 0.1725 0.2833 0.4440 6758TIP3 OH276847 1.733 0.169 12.498 0.5074 0.5728 0.6036 6758TIP3 H176848 1.641 0.193 12.505 0.6652 1.4106 0.0184 6758TIP3 H276849 1.744 0.096 12.559 -0.7264 -0.0926 0.0483 6759TIP3 OH276850 3.229 0.801 2.892 0.3351 -0.2074 -0.4620 6759TIP3 H176851 3.269 0.748 2.824 -0.1677 -0.5350 -0.5007 6759TIP3 H276852 3.218 0.741 2.966 2.1573 0.4652 0.4209 6760TIP3 OH276853 9.637 6.687 2.959 0.1877 0.1671 -0.1941 6760TIP3 H176854 9.679 6.764 2.919 1.8560 0.4394 1.9345 6760TIP3 H276855 9.699 6.657 3.025 -0.7692 -2.5876 -0.4198 6761TIP3 OH276856 3.114 5.817 11.682 -0.0331 0.0640 0.1633 6761TIP3 H176857 3.072 5.900 11.704 -0.5190 -0.1707 0.1440 6761TIP3 H276858 3.058 5.778 11.615 -0.1993 -0.5948 0.6707 6762TIP3 OH276859 9.983 0.329 12.240 0.2610 0.4881 0.2678 6762TIP3 H176860 9.997 0.424 12.231 -0.5363 0.7478 1.5171 6762TIP3 H276861 10.071 0.294 12.255 0.7744 0.8014 -1.7093 6763TIP3 OH276862 4.346 8.299 10.985 -0.2176 0.1632 -0.2857 6763TIP3 H176863 4.319 8.389 10.968 -1.1693 -0.0689 -0.0732 6763TIP3 H276864 4.412 8.280 10.918 0.3958 1.1903 0.0071 6764TIP3 OH276865 1.962 6.618 2.197 -0.8396 0.6509 -0.0313 6764TIP3 H176866 2.005 6.698 2.227 -1.6775 0.9976 0.2801 6764TIP3 H276867 1.950 6.566 2.276 0.7979 -0.3534 -0.3941 6765TIP3 OH276868 0.999 5.084 11.645 0.2686 -0.4370 -0.3650 6765TIP3 H176869 0.948 5.148 11.595 -0.4214 -0.7097 -0.0204 6765TIP3 H276870 0.944 5.062 11.720 1.6505 0.6171 1.0300 6766TIP3 OH276871 11.296 7.713 1.191 -0.0791 -0.0349 0.6749 6766TIP3 H176872 11.205 7.718 1.220 -0.0506 1.9125 0.5409 6766TIP3 H276873 11.347 7.703 1.271 -0.2244 2.1350 1.0939 6767TIP3 OH276874 10.328 9.444 9.654 0.2520 0.0747 0.1579 6767TIP3 H176875 10.395 9.435 9.722 -1.1179 2.0819 1.8874 6767TIP3 H276876 10.378 9.454 9.573 2.0467 0.8510 1.2793 6768TIP3 OH276877 0.927 8.091 11.964 0.7470 0.3132 0.4320 6768TIP3 H176878 0.882 8.173 11.984 1.7334 1.4948 -1.8853 6768TIP3 H276879 0.931 8.045 12.048 1.7281 3.3854 2.2014 6769TIP3 OH276880 4.172 9.777 9.785 0.2744 -0.0759 0.0993 6769TIP3 H176881 4.180 9.719 9.860 -1.8703 1.1064 1.3614 6769TIP3 H276882 4.196 9.724 9.710 0.7425 -1.8386 1.4394 6770TIP3 OH276883 6.413 9.580 3.037 0.4626 -0.3167 -0.3798 6770TIP3 H176884 6.334 9.554 2.989 -0.0896 0.2634 0.1934 6770TIP3 H276885 6.433 9.504 3.092 -0.5342 0.0447 0.5185 6771TIP3 OH276886 4.782 7.829 11.469 0.7900 -0.2479 0.5290 6771TIP3 H176887 4.854 7.783 11.510 1.1325 0.1638 0.4063 6771TIP3 H276888 4.721 7.761 11.442 -0.2581 -0.4585 3.1627 6772TIP3 OH276889 10.505 3.876 9.640 -0.0548 0.0447 -0.1097 6772TIP3 H176890 10.477 3.811 9.705 3.2162 -2.1419 -0.5980 6772TIP3 H276891 10.493 3.832 9.556 -1.9078 1.8910 -0.8904 6773TIP3 OH276892 2.201 6.071 11.549 0.1303 -0.3123 -0.0859 6773TIP3 H176893 2.157 6.145 11.591 1.4018 0.1892 0.4023 6773TIP3 H276894 2.207 6.096 11.457 -0.3184 -0.2405 -0.0967 6774TIP3 OH276895 10.032 8.732 11.714 0.0265 -0.0023 -0.2691 6774TIP3 H176896 10.046 8.794 11.643 0.5183 1.5856 1.1464 6774TIP3 H276897 10.047 8.783 11.794 -0.1629 -1.7981 0.9758 6775TIP3 OH276898 5.383 9.991 11.349 0.2175 0.4202 1.1212 6775TIP3 H176899 5.323 9.923 11.319 1.0665 -0.3768 1.1978 6775TIP3 H276900 5.343 10.024 11.430 0.8933 -1.5563 2.3170 6776TIP3 OH276901 6.791 11.417 11.252 0.4257 0.4156 0.4672 6776TIP3 H176902 6.815 11.492 11.306 -1.0225 -0.4283 2.3870 6776TIP3 H276903 6.789 11.343 11.313 -1.1590 -0.6093 -0.7440 6777TIP3 OH276904 1.483 2.630 8.476 0.0502 -0.5563 0.2467 6777TIP3 H176905 1.488 2.720 8.444 -0.2528 0.2442 2.3023 6777TIP3 H276906 1.557 2.585 8.435 0.6489 0.8261 -0.2283 6778TIP3 OH276907 8.102 9.315 11.822 0.2751 0.1348 -0.8477 6778TIP3 H176908 8.050 9.244 11.861 0.0065 1.3335 1.0791 6778TIP3 H276909 8.185 9.274 11.799 -0.6118 -1.2605 -1.7208 6779TIP3 OH276910 9.853 10.046 9.428 0.6435 0.1876 0.5460 6779TIP3 H176911 9.762 10.068 9.408 1.0462 1.9279 0.4880 6779TIP3 H276912 9.873 10.096 9.507 1.7782 0.4268 0.1170 6780TIP3 OH276913 4.570 4.615 11.619 -0.1295 -0.0901 0.3973 6780TIP3 H176914 4.558 4.587 11.528 0.9463 -1.9546 0.7883 6780TIP3 H276915 4.624 4.694 11.612 0.1345 -0.3419 -0.5899 6781TIP3 OH276916 4.698 10.550 0.386 0.3395 -0.2576 -0.3866 6781TIP3 H176917 4.636 10.623 0.390 -0.5837 -1.0513 0.1928 6781TIP3 H276918 4.645 10.474 0.363 1.0561 -0.9974 0.3246 6782TIP3 OH276919 0.117 7.121 8.954 -0.2967 -0.8015 0.0071 6782TIP3 H176920 0.199 7.083 8.922 0.3265 -0.3296 0.9923 6782TIP3 H276921 0.131 7.132 9.048 -0.5645 1.4867 -0.1471 6783TIP3 OH276922 3.526 1.947 0.974 0.4325 -0.8365 -0.0467 6783TIP3 H176923 3.587 1.984 0.910 1.0516 -1.2503 0.2995 6783TIP3 H276924 3.440 1.957 0.933 0.7158 -0.1507 -0.4936 6784TIP3 OH276925 1.243 2.539 11.601 0.1451 0.0136 0.1586 6784TIP3 H176926 1.259 2.450 11.569 -0.3838 0.2918 -0.9265 6784TIP3 H276927 1.165 2.531 11.656 -0.2208 -0.1156 -0.3671 6785TIP3 OH276928 9.915 7.106 9.036 0.0215 -0.0633 0.2955 6785TIP3 H176929 9.911 7.194 8.999 -2.4177 -0.3335 -0.2662 6785TIP3 H276930 9.982 7.062 8.985 1.2045 1.4071 0.5013 6786TIP3 OH276931 5.064 -0.008 12.028 -0.3379 -0.1060 -0.2668 6786TIP3 H176932 5.086 0.078 12.063 -2.4794 0.4279 -0.0819 6786TIP3 H276933 5.070 0.003 11.933 3.0825 -0.8829 -0.2690 6787TIP3 OH276934 1.760 9.741 9.135 0.1773 0.1675 -0.0298 6787TIP3 H176935 1.717 9.797 9.200 1.7376 -0.3965 1.5667 6787TIP3 H276936 1.756 9.653 9.172 4.1187 0.2990 1.1270 6788TIP3 OH276937 7.363 8.697 12.848 -0.0801 0.0627 0.5421 6788TIP3 H176938 7.408 8.746 12.779 0.9467 -1.3100 0.1651 6788TIP3 H276939 7.393 8.737 12.929 0.7394 0.0834 0.2457 6789TIP3 OH276940 1.892 9.378 12.708 -0.1910 0.2201 0.1010 6789TIP3 H176941 1.898 9.295 12.660 -1.0330 -0.3256 0.9202 6789TIP3 H276942 1.874 9.352 12.798 -0.0755 1.2897 0.4372 6790TIP3 OH276943 5.182 1.872 10.527 0.5474 0.0100 0.1385 6790TIP3 H176944 5.119 1.846 10.460 0.7930 1.4280 -0.6885 6790TIP3 H276945 5.211 1.790 10.567 0.8899 -0.9291 -1.9365 6791TIP3 OH276946 8.869 9.681 12.926 0.2578 0.2050 0.0987 6791TIP3 H176947 8.865 9.618 12.854 0.7610 0.7858 -0.4550 6791TIP3 H276948 8.818 9.756 12.894 -0.3249 0.1017 0.7432 6792TIP3 OH276949 9.633 7.755 1.127 0.3534 0.0455 0.0560 6792TIP3 H176950 9.687 7.825 1.163 0.2396 -0.1243 0.5674 6792TIP3 H276951 9.593 7.793 1.048 1.3089 0.1318 -0.3987 6793TIP3 OH276952 0.440 0.928 9.107 0.1102 0.0711 -0.1534 6793TIP3 H176953 0.353 0.942 9.068 0.7597 -1.0766 -2.1698 6793TIP3 H276954 0.443 0.835 9.127 0.9356 0.0554 -0.3177 6794TIP3 OH276955 8.084 7.201 8.834 -0.1797 -0.1772 -0.1285 6794TIP3 H176956 8.110 7.227 8.746 0.9535 -4.5304 -1.3251 6794TIP3 H276957 7.997 7.162 8.823 0.8021 -2.6566 0.0747 6795TIP3 OH276958 1.358 7.820 0.100 0.1430 -0.3365 0.3288 6795TIP3 H176959 1.322 7.827 0.188 -2.1614 -2.9915 -0.2933 6795TIP3 H276960 1.296 7.867 0.044 1.1722 0.6462 -0.0511 6796TIP3 OH276961 5.032 8.873 10.419 0.3647 -0.5368 0.3004 6796TIP3 H176962 4.993 8.955 10.389 1.6034 -0.0352 0.0379 6796TIP3 H276963 4.977 8.847 10.493 -0.6693 -0.0242 -0.2590 6797TIP3 OH276964 1.161 7.584 9.490 0.2510 0.5224 -0.1088 6797TIP3 H176965 1.102 7.515 9.521 1.3998 -0.3762 0.1426 6797TIP3 H276966 1.166 7.572 9.396 1.2424 -0.4209 0.0422 6798TIP3 OH276967 2.314 7.772 0.936 0.1020 -0.2449 -0.4407 6798TIP3 H176968 2.288 7.793 0.847 4.1507 1.1672 -1.4968 6798TIP3 H276969 2.368 7.693 0.927 2.3081 1.0812 0.2933 6799TIP3 OH276970 10.936 9.046 10.929 0.0215 0.4813 0.6524 6799TIP3 H176971 10.989 9.117 10.965 0.8692 1.0093 -1.5071 6799TIP3 H276972 10.860 9.090 10.890 0.8432 0.3075 -1.2216 6800TIP3 OH276973 2.142 6.233 3.531 -0.8545 -0.0782 0.5074 6800TIP3 H176974 2.188 6.305 3.573 -0.0389 -2.1154 3.3992 6800TIP3 H276975 2.055 6.233 3.571 -0.4906 -1.3018 1.3386 6801TIP3 OH276976 0.072 2.573 9.293 -0.0924 -0.5919 0.7186 6801TIP3 H176977 -0.006 2.574 9.348 0.7850 0.6305 2.0122 6801TIP3 H276978 0.096 2.480 9.288 -0.9294 -0.8566 1.3152 6802TIP3 OH276979 5.378 8.586 10.740 0.6503 -0.5368 -0.0488 6802TIP3 H176980 5.399 8.622 10.826 1.1796 -1.1458 0.0822 6802TIP3 H276981 5.367 8.663 10.684 1.0744 -0.1532 0.3852 6803TIP3 OH276982 0.842 5.320 9.328 -0.6877 -0.0114 0.2734 6803TIP3 H176983 0.797 5.303 9.410 0.4834 -1.1105 0.7199 6803TIP3 H276984 0.786 5.383 9.282 -2.3762 -0.9029 1.0321 6804TIP3 OH276985 7.686 6.961 11.036 -0.6186 -0.3212 0.0809 6804TIP3 H176986 7.639 6.930 11.113 1.4106 -0.0354 1.4902 6804TIP3 H276987 7.650 7.048 11.019 -0.4151 0.0154 1.3116 6805TIP3 OH276988 7.173 0.941 11.058 -0.1137 0.3472 -0.3862 6805TIP3 H176989 7.209 0.900 10.979 0.9455 0.8366 -0.1731 6805TIP3 H276990 7.211 0.891 11.130 0.3104 1.0006 -0.1510 6806TIP3 OH276991 9.729 5.283 1.120 0.3001 0.1391 0.1610 6806TIP3 H176992 9.696 5.303 1.033 -2.5203 -0.6692 0.9402 6806TIP3 H276993 9.654 5.246 1.167 1.4150 1.4061 3.2528 6807TIP3 OH276994 7.728 7.181 9.679 -0.4420 -0.1363 -0.6363 6807TIP3 H176995 7.643 7.137 9.681 0.1632 -1.4389 -1.7543 6807TIP3 H276996 7.787 7.119 9.723 0.1480 0.2142 -0.9304 6808TIP3 OH276997 10.650 11.389 11.695 0.1483 0.2101 -0.0283 6808TIP3 H176998 10.666 11.472 11.740 0.3638 -0.3248 0.8964 6808TIP3 H276999 10.600 11.414 11.617 1.2176 1.3462 -0.3955 6809TIP3 OH277000 1.680 10.400 1.169 -0.0504 -0.2801 0.4632 6809TIP3 H177001 1.643 10.315 1.147 -0.4243 -0.4733 1.7495 6809TIP3 H277002 1.675 10.450 1.087 -2.3733 -0.5929 0.3424 6810TIP3 OH277003 10.709 1.585 11.888 0.2423 0.0107 -0.2194 6810TIP3 H177004 10.721 1.579 11.793 0.7355 2.9114 -0.4232 6810TIP3 H277005 10.795 1.608 11.922 -0.6701 2.9945 0.3840 6811TIP3 OH277006 9.643 2.333 12.441 0.0981 -0.3393 -0.3813 6811TIP3 H177007 9.720 2.355 12.495 0.3871 -0.7706 -0.6102 6811TIP3 H277008 9.571 2.378 12.484 0.3149 -0.7027 0.4021 6812TIP3 OH277009 3.509 8.645 9.136 -0.6515 -0.5485 0.0286 6812TIP3 H177010 3.536 8.620 9.224 -1.6396 2.3007 1.2712 6812TIP3 H277011 3.591 8.648 9.086 0.1576 -0.6064 1.3011 6813TIP3 OH277012 4.204 8.697 11.603 0.2835 0.3472 0.8763 6813TIP3 H177013 4.216 8.682 11.509 -0.5596 1.1163 0.6345 6813TIP3 H277014 4.200 8.609 11.641 -0.2607 0.0110 0.0681 6814TIP3 OH277015 2.012 10.261 8.699 -0.6510 0.4650 0.4315 6814TIP3 H177016 2.017 10.348 8.740 1.3615 1.6710 -2.0523 6814TIP3 H277017 2.102 10.230 8.698 -0.8838 -0.2848 -1.3700 6815TIP3 OH277018 4.485 9.823 3.193 -0.1150 0.0906 -0.3064 6815TIP3 H177019 4.511 9.768 3.267 1.0156 -0.8088 -1.3309 6815TIP3 H277020 4.493 9.912 3.225 -1.0789 -0.3062 1.1071 6816TIP3 OH277021 4.239 9.813 10.339 -0.0510 -0.1163 0.4399 6816TIP3 H177022 4.229 9.735 10.394 -0.7001 -0.0671 0.3959 6816TIP3 H277023 4.228 9.886 10.399 1.5681 -0.0208 0.6821 6817TIP3 OH277024 10.484 10.593 9.346 0.4845 0.0126 0.0779 6817TIP3 H177025 10.487 10.649 9.269 0.7515 1.9984 1.4711 6817TIP3 H277026 10.392 10.594 9.374 0.7718 1.2041 1.0746 6818TIP3 OH277027 3.896 11.040 10.619 0.0607 -0.6142 -0.0359 6818TIP3 H177028 3.922 11.017 10.708 -1.0380 0.9769 0.7397 6818TIP3 H277029 3.828 10.976 10.597 0.0325 -0.7466 0.4244 6819TIP3 OH277030 5.017 10.751 12.943 -0.6529 -0.4821 0.0388 6819TIP3 H177031 5.094 10.694 12.931 -1.1766 -0.7990 -2.4864 6819TIP3 H277032 4.974 10.751 12.857 -1.4982 2.5851 0.3508 6820TIP3 OH277033 4.115 10.948 12.384 -0.2263 -0.0721 -0.4619 6820TIP3 H177034 4.090 11.040 12.377 -2.8111 -0.5961 0.6531 6820TIP3 H277035 4.141 10.936 12.475 -0.4563 -0.5443 -0.4508 6821TIP3 OH277036 0.453 5.713 9.006 -0.2436 -0.7261 0.2218 6821TIP3 H177037 0.537 5.734 9.047 0.2580 -2.7734 0.3724 6821TIP3 H277038 0.419 5.797 8.976 0.0124 0.7624 3.5694 6822TIP3 OH277039 2.315 8.006 11.206 0.2729 0.0433 0.4509 6822TIP3 H177040 2.261 8.074 11.245 0.3798 0.5749 -0.2980 6822TIP3 H277041 2.402 8.046 11.197 0.5023 -0.4064 0.5826 6823TIP3 OH277042 9.767 7.908 10.544 0.2933 -0.3888 -0.4071 6823TIP3 H177043 9.714 7.974 10.589 1.1727 -0.4814 0.8056 6823TIP3 H277044 9.707 7.870 10.480 -1.1377 -0.5304 0.9501 6824TIP3 OH277045 5.777 2.373 10.665 -0.3183 -0.9416 0.4720 6824TIP3 H177046 5.816 2.290 10.636 0.2398 -0.6284 0.3041 6824TIP3 H277047 5.738 2.409 10.585 -1.1498 -1.3475 0.6796 6825TIP3 OH277048 9.270 8.433 11.741 0.3828 -0.1358 -0.0720 6825TIP3 H177049 9.199 8.496 11.754 0.5801 0.3536 -1.2285 6825TIP3 H277050 9.274 8.421 11.646 2.7605 0.9226 -0.1688 6826TIP3 OH277051 10.488 4.889 11.918 -0.1644 0.2301 -0.3345 6826TIP3 H177052 10.484 4.802 11.957 -1.2954 0.0311 -0.8546 6826TIP3 H277053 10.471 4.948 11.991 -0.3362 -0.0342 -0.1572 6827TIP3 OH277054 0.340 10.308 11.435 0.6085 0.5818 -0.5268 6827TIP3 H177055 0.394 10.345 11.365 1.4366 0.5113 0.0577 6827TIP3 H277056 0.342 10.214 11.419 -0.6189 0.6794 -1.3908 6828TIP3 OH277057 11.230 9.192 4.292 0.3464 -0.3064 -0.4463 6828TIP3 H177058 11.241 9.216 4.384 -0.2775 -0.3274 -0.3583 6828TIP3 H277059 11.233 9.097 4.291 1.3725 -0.2815 -0.5955 6829TIP3 OH277060 11.493 11.596 10.109 0.2085 0.7606 0.0207 6829TIP3 H177061 11.400 11.612 10.088 0.2670 0.5640 -0.4042 6829TIP3 H277062 11.493 11.514 10.158 0.3493 -0.4218 -1.8568 6830TIP3 OH277063 10.218 8.969 12.318 -0.2060 -0.0431 0.3602 6830TIP3 H177064 10.227 8.912 12.242 1.0029 -1.7021 1.6790 6830TIP3 H277065 10.125 8.990 12.322 -0.4429 -0.7401 -0.9666 6831TIP3 OH277066 4.090 1.001 13.528 -0.7833 -0.1151 0.1414 6831TIP3 H177067 4.132 0.928 13.482 -0.5695 -0.1750 0.4333 6831TIP3 H277068 4.120 0.993 13.618 -0.2850 0.6932 0.0491 6832TIP3 OH277069 10.448 1.105 10.200 -0.1054 -0.0602 0.1546 6832TIP3 H177070 10.393 1.029 10.180 -0.7334 0.6217 -0.8262 6832TIP3 H277071 10.408 1.143 10.279 0.0256 -0.5731 0.4664 6833TIP3 OH277072 1.837 7.532 0.041 0.1338 0.2286 0.4134 6833TIP3 H177073 1.873 7.604 0.093 -0.9338 1.4080 -0.4141 6833TIP3 H277074 1.842 7.562 -0.049 -1.3809 -0.2353 0.1372 6834TIP3 OH277075 1.655 11.236 13.541 0.0459 0.3026 0.2752 6834TIP3 H177076 1.642 11.148 13.575 1.2123 0.2835 0.7009 6834TIP3 H277077 1.569 11.279 13.550 0.0021 -0.1072 2.0318 6835TIP3 OH277078 3.554 8.158 8.711 -0.1711 0.2840 -0.4892 6835TIP3 H177079 3.515 8.074 8.735 -1.0273 0.6010 -0.7392 6835TIP3 H277080 3.538 8.166 8.617 -0.1868 0.7794 -0.4452 6836TIP3 OH277081 8.952 2.997 9.949 0.4970 -0.1562 -0.2626 6836TIP3 H177082 8.913 2.922 9.904 1.8421 -0.3993 -1.0847 6836TIP3 H277083 8.890 3.068 9.937 0.5701 -0.3602 -2.0905 6837TIP3 OH277084 0.857 10.354 10.045 -0.6445 0.2050 -0.0878 6837TIP3 H177085 0.816 10.270 10.067 -1.4912 1.0571 1.8103 6837TIP3 H277086 0.928 10.363 10.109 0.0986 0.4939 -0.9297 6838TIP3 OH277087 2.831 5.687 12.999 -0.0439 0.3939 0.1895 6838TIP3 H177088 2.886 5.759 13.031 0.2409 0.3659 -0.2253 6838TIP3 H277089 2.742 5.711 13.026 -0.1182 1.4779 -0.9080 6839TIP3 OH277090 8.977 1.298 2.250 -0.3532 -0.5447 -0.4676 6839TIP3 H177091 8.888 1.312 2.282 -0.0343 0.3273 0.0605 6839TIP3 H277092 9.013 1.386 2.240 0.1032 -0.8514 -1.6905 6840TIP3 OH277093 2.676 0.913 12.984 0.3308 -0.1363 0.0339 6840TIP3 H177094 2.673 0.985 13.048 0.4535 -0.0534 -0.0527 6840TIP3 H277095 2.606 0.934 12.922 -0.1237 -0.4853 0.4226 6841TIP3 OH277096 6.648 9.977 10.527 0.2312 -0.4627 0.9727 6841TIP3 H177097 6.721 10.037 10.541 2.6693 -3.2578 1.2364 6841TIP3 H277098 6.617 9.996 10.439 -0.0765 2.0772 1.5724 6842TIP3 OH277099 2.050 11.320 12.366 -0.3610 -0.6999 0.1292 6842TIP3 H177100 2.079 11.385 12.303 -0.2801 -1.3403 -0.5085 6842TIP3 H277101 2.055 11.364 12.451 1.6050 -0.5003 -0.0502 6843TIP3 OH277102 0.452 4.216 10.066 0.4764 -0.3566 0.5000 6843TIP3 H177103 0.531 4.259 10.098 0.4037 0.1454 0.0169 6843TIP3 H277104 0.393 4.216 10.141 1.3848 -1.8954 1.2588 6844TIP3 OH277105 8.385 10.410 3.345 0.5745 0.6296 0.3552 6844TIP3 H177106 8.422 10.467 3.413 1.1852 -0.8799 1.3528 6844TIP3 H277107 8.293 10.398 3.371 0.5219 0.9297 0.3069 6845TIP3 OH277108 1.427 0.696 8.502 0.4965 -0.4106 0.2131 6845TIP3 H177109 1.390 0.611 8.478 0.6723 -0.6052 0.6149 6845TIP3 H277110 1.519 0.678 8.521 0.2596 -0.3652 1.4841 6846TIP3 OH277111 0.117 1.216 11.246 -0.5822 0.0881 -0.5571 6846TIP3 H177112 0.088 1.305 11.265 4.3379 2.0012 -0.5425 6846TIP3 H277113 0.102 1.168 11.327 -0.6984 1.7900 0.4803 6847TIP3 OH277114 9.885 1.257 9.394 -0.1107 0.3136 0.2861 6847TIP3 H177115 9.980 1.254 9.396 -0.0746 -1.3965 -1.2321 6847TIP3 H277116 9.863 1.307 9.315 -0.4029 -1.0818 -0.5585 6848TIP3 OH277117 5.797 2.613 1.810 0.3327 -0.0540 -0.0517 6848TIP3 H177118 5.752 2.687 1.769 0.7821 -0.2292 -0.8921 6848TIP3 H277119 5.742 2.537 1.791 1.2110 -0.3554 -1.5441 6849TIP3 OH277120 1.481 7.958 9.634 0.1913 0.1445 -0.3942 6849TIP3 H177121 1.433 8.023 9.583 0.2908 0.0572 -0.6007 6849TIP3 H277122 1.542 7.919 9.571 0.8825 0.5993 -0.0230 6850TIP3 OH277123 11.486 2.346 10.331 0.2074 0.0433 0.0494 6850TIP3 H177124 11.460 2.403 10.257 -0.3229 -3.2940 -2.5968 6850TIP3 H277125 11.405 2.336 10.382 0.1963 1.2355 0.2994 6851TIP3 OH277126 8.270 8.410 11.316 -0.3442 0.4262 0.3397 6851TIP3 H177127 8.215 8.458 11.254 -3.3084 -0.4333 2.0958 6851TIP3 H277128 8.289 8.473 11.386 -2.2673 -0.1842 1.4948 6852TIP3 OH277129 4.206 10.365 11.640 0.0158 0.5602 0.4196 6852TIP3 H177130 4.271 10.347 11.708 -1.1230 -0.7083 1.2183 6852TIP3 H277131 4.234 10.311 11.566 -0.4202 -0.4402 0.9635 6853TIP3 OH277132 1.477 10.333 9.750 0.5852 0.5575 -0.2224 6853TIP3 H177133 1.518 10.282 9.819 1.1407 2.2802 0.7788 6853TIP3 H277134 1.514 10.298 9.669 0.1408 -1.2948 0.3138 6854TIP3 OH277135 11.338 1.306 11.155 0.1807 0.1354 -0.7186 6854TIP3 H177136 11.410 1.286 11.095 0.9953 0.3910 0.1392 6854TIP3 H277137 11.345 1.400 11.171 -0.3300 0.1586 -0.6149 6855TIP3 OH277138 3.264 9.200 12.962 -0.2264 0.7499 -0.2988 6855TIP3 H177139 3.256 9.283 12.914 0.8718 0.6201 -0.7371 6855TIP3 H277140 3.280 9.135 12.894 0.3839 0.4090 0.1643 6856TIP3 OH277141 11.618 10.896 0.578 -0.6134 -0.4863 -0.2131 6856TIP3 H177142 11.566 10.815 0.574 -0.8937 -0.3227 0.0662 6856TIP3 H277143 11.609 10.935 0.491 -1.5635 -0.0916 0.0501 6857TIP3 OH277144 8.155 1.864 11.489 -0.3413 0.3437 0.6972 6857TIP3 H177145 8.133 1.950 11.525 -0.9871 1.4511 -2.1207 6857TIP3 H277146 8.070 1.822 11.473 -0.1601 0.5185 -0.8775 6858TIP3 OH277147 11.318 5.324 10.374 0.5783 -0.1268 0.4590 6858TIP3 H177148 11.358 5.360 10.296 -0.0170 -1.4464 -0.4940 6858TIP3 H277149 11.387 5.270 10.414 -0.0214 -2.0236 -0.9290 6859TIP3 OH277150 10.533 6.724 3.004 -0.5895 0.0242 -0.6366 6859TIP3 H177151 10.605 6.777 3.039 1.4502 -1.6098 -2.0680 6859TIP3 H277152 10.522 6.755 2.914 -2.3509 0.8631 -0.1620 6860TIP3 OH277153 2.669 3.210 0.009 0.1781 0.4800 -0.1755 6860TIP3 H177154 2.742 3.175 0.061 -0.7115 1.0779 1.5700 6860TIP3 H277155 2.595 3.152 0.029 0.1070 -0.0469 -1.8322 6861TIP3 OH277156 7.113 2.612 13.030 0.4685 0.1224 0.3922 6861TIP3 H177157 7.027 2.597 13.069 1.3250 -2.6425 1.4699 6861TIP3 H277158 7.164 2.653 13.099 0.3633 0.6961 0.1382 6862TIP3 OH277159 2.785 8.145 9.131 -0.6221 -0.0091 0.9985 6862TIP3 H177160 2.719 8.076 9.133 0.0739 -0.8215 -1.1413 6862TIP3 H277161 2.764 8.201 9.206 -1.1607 -2.5530 2.8768 6863TIP3 OH277162 2.892 7.473 0.361 -0.0561 0.2700 0.5856 6863TIP3 H177163 2.980 7.484 0.326 -0.4804 -0.5601 -0.8588 6863TIP3 H277164 2.867 7.560 0.393 1.3946 0.4311 1.3327 6864TIP3 OH277165 10.433 0.091 11.787 -0.6630 -0.0797 -0.0107 6864TIP3 H177166 10.350 0.047 11.767 -1.5778 1.4393 0.2932 6864TIP3 H277167 10.471 0.039 11.857 -2.1776 0.1193 1.0108 6865TIP3 OH277168 10.103 7.209 12.231 -0.6971 0.4719 -0.0563 6865TIP3 H177169 10.112 7.265 12.153 -2.7421 -0.5014 -1.0786 6865TIP3 H277170 10.008 7.200 12.242 -0.4114 -1.0831 1.3435 6866TIP3 OH277171 11.313 4.527 0.754 -0.0268 0.2342 0.4711 6866TIP3 H177172 11.279 4.543 0.666 2.2044 -1.2681 -0.7714 6866TIP3 H277173 11.249 4.470 0.795 -0.0133 -0.9919 -1.0904 6867TIP3 OH277174 2.310 3.766 10.802 -0.7328 -0.5877 -0.2326 6867TIP3 H177175 2.247 3.725 10.861 -0.3014 -0.1427 0.5529 6867TIP3 H277176 2.256 3.817 10.741 -1.1425 -0.3348 0.3353 6868TIP3 OH277177 9.129 1.168 9.529 -0.1684 -0.4297 -0.0093 6868TIP3 H177178 9.150 1.138 9.441 -1.7501 -0.4137 -0.4301 6868TIP3 H277179 9.169 1.104 9.587 0.3497 -0.7926 -0.7589 6869TIP3 OH277180 8.740 1.214 11.183 -0.7897 0.2005 0.1355 6869TIP3 H177181 8.761 1.164 11.262 -3.1965 0.5293 1.0655 6869TIP3 H277182 8.773 1.302 11.201 -0.0358 -0.0726 0.1353 6870TIP3 OH277183 0.200 6.908 13.019 -0.4334 -0.2593 -1.0450 6870TIP3 H177184 0.164 6.977 12.963 -0.8827 -0.1260 -0.5967 6870TIP3 H277185 0.259 6.954 13.079 0.5247 -0.4813 -1.7970 6871TIP3 OH277186 2.509 2.083 2.204 0.6469 -0.0272 -0.5082 6871TIP3 H177187 2.591 2.106 2.249 0.8703 0.1689 -1.0041 6871TIP3 H277188 2.496 2.154 2.141 -0.6094 0.6266 0.4556 6872TIP3 OH277189 8.236 2.885 12.725 0.1010 0.7667 -0.1576 6872TIP3 H177190 8.230 2.849 12.636 0.0484 -1.6298 0.7505 6872TIP3 H277191 8.146 2.887 12.756 0.2887 -0.0102 0.4376 6873TIP3 OH277192 5.100 3.768 3.762 -0.1745 -0.2841 0.2872 6873TIP3 H177193 5.084 3.682 3.722 0.4048 0.3618 -1.4426 6873TIP3 H277194 5.191 3.765 3.790 -0.2140 -0.2998 0.4144 6874TIP3 OH277195 6.388 5.528 4.479 -0.8210 0.1239 0.4594 6874TIP3 H177196 6.297 5.515 4.452 -0.7001 -0.9602 0.5157 6874TIP3 H277197 6.437 5.464 4.428 -0.0870 0.6852 0.4470 6875TIP3 OH277198 11.624 10.023 12.212 -0.5171 0.5745 0.3776 6875TIP3 H177199 11.629 10.032 12.307 -0.2450 0.0541 0.4128 6875TIP3 H277200 11.530 10.023 12.193 -0.5689 1.1377 0.5946 6876TIP3 OH277201 0.566 9.965 9.194 -0.1534 0.6077 -0.1154 6876TIP3 H177202 0.567 10.057 9.219 -0.0914 0.0770 2.0809 6876TIP3 H277203 0.553 9.918 9.276 1.6649 -1.4335 -0.8759 6877TIP3 OH277204 0.122 0.339 9.648 -0.1724 -0.0548 0.2430 6877TIP3 H177205 0.215 0.348 9.668 0.2658 -1.3852 -0.9868 6877TIP3 H277206 0.095 0.259 9.694 -0.5779 0.0611 0.2083 6878TIP3 OH277207 3.195 11.170 12.649 0.0968 -0.0675 -0.4632 6878TIP3 H177208 3.137 11.201 12.579 0.1245 0.0200 -0.4472 6878TIP3 H277209 3.264 11.122 12.603 0.4634 0.5387 -0.5454 6879TIP3 OH277210 7.438 4.557 11.166 0.0577 -0.2712 0.7334 6879TIP3 H177211 7.480 4.566 11.251 -0.7332 -1.8219 1.3329 6879TIP3 H277212 7.454 4.466 11.141 2.2926 0.7102 -1.9270 6880TIP3 OH277213 0.781 7.716 13.444 0.4992 -0.1759 -0.0410 6880TIP3 H177214 0.868 7.714 13.483 0.5362 -1.5421 -0.1350 6880TIP3 H277215 0.726 7.759 13.510 1.2480 0.8336 -0.0459 6881TIP3 OH277216 0.216 4.246 13.487 -0.2653 -0.1005 -0.0031 6881TIP3 H177217 0.240 4.213 13.574 2.5025 -0.9486 -0.9663 6881TIP3 H277218 0.282 4.312 13.468 -0.5999 -0.1921 -1.5804 6882TIP3 OH277219 11.277 9.363 12.099 0.1867 -0.4333 -0.5523 6882TIP3 H177220 11.291 9.454 12.126 -1.5917 -0.3892 0.3660 6882TIP3 H277221 11.228 9.324 12.171 -1.3253 -1.4074 -2.0206 6883TIP3 OH277222 9.349 6.396 3.970 -0.3205 -0.2836 0.4411 6883TIP3 H177223 9.371 6.488 3.961 -1.6649 -0.1052 -1.8266 6883TIP3 H277224 9.280 6.381 3.905 0.1635 -2.9853 0.4188 6884TIP3 OH277225 0.734 1.014 10.144 -0.0606 -0.1271 0.0877 6884TIP3 H177226 0.689 0.942 10.187 0.2318 0.8260 2.0954 6884TIP3 H277227 0.672 1.087 10.148 0.2033 0.1480 -0.5978 6885TIP3 OH277228 3.775 8.064 13.236 0.1613 0.5323 -0.3504 6885TIP3 H177229 3.733 8.133 13.288 -1.4680 -1.7494 1.5820 6885TIP3 H277230 3.854 8.042 13.284 -1.0291 -1.1492 0.9617 6886TIP3 OH277231 7.559 4.559 12.117 0.6923 0.2973 -0.1850 6886TIP3 H177232 7.511 4.556 12.199 -1.0416 0.8455 -1.1288 6886TIP3 H277233 7.569 4.653 12.098 -0.7017 0.2137 -1.5475 6887TIP3 OH277234 2.415 3.741 10.338 -0.0711 -0.8124 -0.2015 6887TIP3 H177235 2.392 3.778 10.253 -1.0002 -1.7413 -0.3694 6887TIP3 H277236 2.333 3.709 10.374 0.2112 0.0341 1.2995 6888TIP3 OH277237 4.693 0.803 10.588 -0.5485 -0.9420 -0.0748 6888TIP3 H177238 4.682 0.888 10.631 1.4309 -1.3639 1.3898 6888TIP3 H277239 4.628 0.747 10.629 -2.5929 0.0351 -1.7797 6889TIP3 OH277240 8.006 8.190 10.495 -0.2109 0.2148 0.8571 6889TIP3 H177241 8.086 8.138 10.497 -0.2150 0.2101 0.8968 6889TIP3 H277242 7.937 8.128 10.470 -0.5038 -0.1808 2.5181 6890TIP3 OH277243 2.997 10.319 9.560 -0.2440 -0.2376 -0.2002 6890TIP3 H177244 3.018 10.226 9.550 0.7619 -0.1680 1.0078 6890TIP3 H277245 2.907 10.320 9.593 -1.1617 -0.6696 -2.5249 6891TIP3 OH277246 3.393 8.239 9.282 -0.0869 0.0668 -0.4914 6891TIP3 H177247 3.395 8.276 9.370 0.8175 0.3627 -0.6252 6891TIP3 H277248 3.301 8.244 9.256 -0.1228 1.4702 -0.1770 6892TIP3 OH277249 5.468 7.389 10.407 0.7974 -0.6254 0.7279 6892TIP3 H177250 5.457 7.313 10.349 -0.7103 -1.6945 2.3466 6892TIP3 H277251 5.413 7.370 10.482 2.4086 0.8922 2.3820 6893TIP3 OH277252 8.474 9.838 10.719 -0.1140 0.5836 -0.2166 6893TIP3 H177253 8.559 9.873 10.746 -0.2540 -0.3327 1.4853 6893TIP3 H277254 8.427 9.821 10.800 -0.2273 -3.1355 -0.8703 6894TIP3 OH277255 5.633 1.315 2.274 0.2527 0.0677 0.2233 6894TIP3 H177256 5.584 1.233 2.270 -0.9159 0.7762 -1.4294 6894TIP3 H277257 5.655 1.333 2.182 0.4665 1.6106 0.5574 6895TIP3 OH277258 8.655 2.046 1.640 0.2840 0.1435 -0.0808 6895TIP3 H177259 8.603 2.031 1.561 0.3952 -1.2758 0.0870 6895TIP3 H277260 8.660 1.960 1.682 1.4552 0.5745 0.7159 6896TIP3 OH277261 0.919 0.214 11.921 0.4309 -0.2425 0.2227 6896TIP3 H177262 0.893 0.297 11.960 -0.4855 0.2055 -1.2392 6896TIP3 H277263 0.872 0.148 11.972 -0.3371 0.2841 0.2102 6897TIP3 OH277264 3.695 8.935 9.079 0.0893 0.4864 -0.1457 6897TIP3 H177265 3.787 8.910 9.088 -0.1333 -0.5989 -0.7587 6897TIP3 H277266 3.661 8.879 9.009 -1.3672 -0.0305 0.9334 6898TIP3 OH277267 5.044 10.643 10.619 0.0785 0.2952 -0.1650 6898TIP3 H177268 5.030 10.675 10.708 -0.1399 0.2107 -0.1683 6898TIP3 H277269 4.967 10.591 10.600 1.3355 -2.0265 0.6352 6899TIP3 OH277270 8.833 5.611 11.904 0.3709 -0.5031 -0.3060 6899TIP3 H177271 8.879 5.643 11.982 -0.3039 -1.1086 0.3533 6899TIP3 H277272 8.775 5.683 11.879 0.3202 -0.4445 -0.0238 6900TIP3 OH277273 0.109 9.060 10.228 0.1965 -0.0968 0.0859 6900TIP3 H177274 0.030 9.033 10.275 0.5766 -0.8645 0.3069 6900TIP3 H277275 0.177 9.002 10.262 0.6492 -0.0932 -0.8041 6901TIP3 OH277276 6.554 7.955 11.327 0.1594 -0.3202 -0.0477 6901TIP3 H177277 6.592 8.039 11.352 0.1058 -0.4464 0.4559 6901TIP3 H277278 6.569 7.950 11.232 1.5939 -0.4612 0.1589 6902TIP3 OH277279 9.292 7.713 10.294 0.2723 0.8927 -0.0581 6902TIP3 H177280 9.329 7.714 10.206 -2.0299 0.4419 -1.1004 6902TIP3 H277281 9.226 7.644 10.293 -0.5172 1.5354 1.7120 6903TIP3 OH277282 5.733 8.898 10.644 0.3915 -0.3783 0.0381 6903TIP3 H177283 5.675 8.823 10.638 0.8277 -0.7245 0.0609 6903TIP3 H277284 5.820 8.863 10.624 0.6728 0.0152 0.5274 6904TIP3 OH277285 3.533 3.534 11.716 -0.3368 -0.0865 0.2158 6904TIP3 H177286 3.542 3.456 11.662 1.3480 -0.0020 0.3296 6904TIP3 H277287 3.438 3.550 11.720 -0.6352 -1.4985 -0.6685 6905TIP3 OH277288 2.927 3.375 12.853 0.0200 -0.4854 0.0270 6905TIP3 H177289 2.997 3.341 12.797 0.1977 -0.5047 0.2618 6905TIP3 H277290 2.915 3.465 12.824 0.9480 -0.1075 0.7655 6906TIP3 OH277291 4.954 2.521 9.982 -0.2940 -0.4114 0.4602 6906TIP3 H177292 5.022 2.574 9.942 -0.4037 -1.1677 -0.8198 6906TIP3 H277293 4.988 2.496 10.067 -0.3375 1.8498 1.1919 6907TIP3 OH277294 10.984 9.851 10.125 0.0096 -0.0825 0.0239 6907TIP3 H177295 11.066 9.818 10.160 0.4544 1.3362 0.3635 6907TIP3 H277296 11.009 9.907 10.051 -0.5768 1.0031 0.6222 6908TIP3 OH277297 9.436 9.998 10.720 -0.3038 -0.0380 0.0350 6908TIP3 H177298 9.389 9.998 10.637 -0.0051 -0.3955 -0.1338 6908TIP3 H277299 9.425 10.087 10.754 -2.9133 -0.6442 1.0358 6909TIP3 OH277300 2.428 7.336 12.453 -0.5085 0.6354 -0.2794 6909TIP3 H177301 2.523 7.334 12.460 -0.3391 0.8989 -2.0033 6909TIP3 H277302 2.398 7.272 12.518 0.8637 0.0760 -0.1557 6910TIP3 OH277303 0.422 1.874 0.511 0.1029 -0.0503 -0.2750 6910TIP3 H177304 0.390 1.865 0.421 -0.8722 -0.7042 0.1184 6910TIP3 H277305 0.391 1.959 0.539 0.5592 0.2320 -0.6033 6911TIP3 OH277306 3.119 11.333 10.930 0.7146 -0.1518 -0.0415 6911TIP3 H177307 3.200 11.382 10.914 0.9582 -0.8542 -1.0354 6911TIP3 H277308 3.107 11.338 11.025 1.2202 1.0496 -0.0198 6912TIP3 OH277309 11.231 6.482 10.008 -0.0936 0.3692 0.2702 6912TIP3 H177310 11.316 6.441 9.991 -0.9424 -1.0814 -0.6003 6912TIP3 H277311 11.195 6.433 10.082 -0.2485 0.8794 0.5381 6913TIP3 OH277312 7.070 6.419 0.630 -0.1628 -0.3057 0.3015 6913TIP3 H177313 7.088 6.507 0.597 -0.0875 -0.3521 0.2215 6913TIP3 H277314 6.977 6.407 0.615 0.1576 -0.9526 -1.3648 6914TIP3 OH277315 11.408 5.316 9.524 -0.0871 -0.1303 -0.2272 6914TIP3 H177316 11.347 5.286 9.457 0.5729 0.2136 -0.9935 6914TIP3 H277317 11.369 5.397 9.558 0.4489 0.6917 -1.4842 6915TIP3 OH277318 3.580 4.542 12.389 -0.7696 -0.2536 0.2359 6915TIP3 H177319 3.643 4.523 12.320 -0.7158 -1.4487 0.5812 6915TIP3 H277320 3.613 4.622 12.431 0.0131 -0.3489 -0.1741 6916TIP3 OH277321 3.494 3.760 8.761 -0.3905 1.0164 -0.3183 6916TIP3 H177322 3.432 3.801 8.700 -0.0331 0.2011 -1.2563 6916TIP3 H277323 3.493 3.667 8.737 0.6376 0.8707 0.1568 6917TIP3 OH277324 3.816 10.191 9.001 0.1389 0.0932 -0.2187 6917TIP3 H177325 3.782 10.186 8.911 1.0526 0.0708 -0.5660 6917TIP3 H277326 3.739 10.174 9.056 -0.1127 -1.5683 -1.0222 6918TIP3 OH277327 7.647 2.706 12.255 0.1324 0.0668 -0.2881 6918TIP3 H177328 7.695 2.781 12.290 0.3913 -0.5108 0.6479 6918TIP3 H277329 7.607 2.738 12.174 0.5492 1.0955 -0.1019 6919TIP3 OH277330 11.337 10.742 9.441 0.0613 -0.2289 -0.0080 6919TIP3 H177331 11.380 10.790 9.371 1.1758 0.2043 0.9378 6919TIP3 H277332 11.366 10.786 9.521 0.2063 -1.7743 0.8208 6920TIP3 OH277333 1.502 7.616 11.334 -0.5544 -0.3704 0.4116 6920TIP3 H177334 1.564 7.551 11.301 0.4002 0.6284 0.1872 6920TIP3 H277335 1.482 7.586 11.423 -0.8244 -1.4428 0.0068 6921TIP3 OH277336 1.842 7.341 10.639 -0.3139 -0.2742 -0.5338 6921TIP3 H177337 1.805 7.428 10.653 -1.3986 -0.9302 1.0725 6921TIP3 H277338 1.766 7.282 10.638 0.4335 -1.2734 -0.9469 6922TIP3 OH277339 8.494 11.281 11.369 0.6038 0.2555 0.1114 6922TIP3 H177340 8.451 11.364 11.352 -0.7798 -0.4930 -0.1772 6922TIP3 H277341 8.550 11.267 11.292 0.3013 0.5898 -0.1723 6923TIP3 OH277342 10.991 1.429 0.103 0.0925 0.4941 0.3995 6923TIP3 H177343 10.967 1.422 0.195 1.1644 0.2785 0.6797 6923TIP3 H277344 10.939 1.362 0.059 -0.7834 0.9191 0.7644 6924TIP3 OH277345 5.942 2.765 13.325 -0.1368 0.0514 -0.5807 6924TIP3 H177346 5.901 2.725 13.249 1.6691 -0.7291 -1.1936 6924TIP3 H277347 5.887 2.738 13.399 -0.8469 -0.7612 -1.3865 6925TIP3 OH277348 3.887 9.963 10.529 -0.2625 0.1115 -0.9049 6925TIP3 H177349 3.919 9.874 10.543 1.6634 1.1320 2.1425 6925TIP3 H277350 3.794 9.960 10.553 0.1737 -0.7828 0.7825 6926TIP3 OH277351 10.105 2.241 12.752 -0.0094 0.0082 -0.2954 6926TIP3 H177352 10.115 2.162 12.806 1.1221 -0.7564 -1.5634 6926TIP3 H277353 10.031 2.222 12.694 -0.7943 0.5635 0.4925 6927TIP3 OH277354 9.729 0.852 1.425 0.1441 -0.1661 -0.3089 6927TIP3 H177355 9.750 0.799 1.502 2.1409 -0.3657 -0.9344 6927TIP3 H277356 9.752 0.942 1.451 -1.3974 0.1458 0.0846 6928TIP3 OH277357 2.479 1.066 10.286 -0.6014 -0.4525 -0.0628 6928TIP3 H177358 2.545 1.128 10.257 -0.4567 -0.4552 0.2624 6928TIP3 H277359 2.460 1.013 10.209 1.6384 -2.1545 0.4761 6929TIP3 OH277360 2.446 5.982 9.328 -1.1795 0.0618 0.1312 6929TIP3 H177361 2.422 5.889 9.319 -1.0162 0.0551 -0.2508 6929TIP3 H277362 2.440 6.017 9.239 -2.3072 0.6890 0.4360 6930TIP3 OH277363 7.207 0.793 11.620 -0.2400 -0.4087 -0.2582 6930TIP3 H177364 7.237 0.726 11.681 1.6294 0.0324 -0.6311 6930TIP3 H277365 7.166 0.859 11.676 -3.1056 -2.2681 0.0255 6931TIP3 OH277366 2.870 8.618 11.702 0.4941 -0.7154 0.5108 6931TIP3 H177367 2.780 8.599 11.727 0.2557 -0.3729 -0.0919 6931TIP3 H277368 2.922 8.593 11.779 -0.0470 -1.5175 0.6242 6932TIP3 OH277369 9.982 11.026 0.654 -0.3166 -0.3430 0.1821 6932TIP3 H177370 9.902 10.988 0.688 0.8143 0.0496 3.6459 6932TIP3 H277371 10.039 10.950 0.638 -0.3627 -0.4703 0.6058 6933TIP3 OH277372 8.824 0.626 13.253 -0.1228 -0.1454 -0.1087 6933TIP3 H177373 8.856 0.550 13.302 -2.2509 -0.2271 1.2517 6933TIP3 H277374 8.867 0.701 13.293 1.0300 -0.4928 -0.6418 6934TIP3 OH277375 8.772 5.998 8.770 -0.0238 -0.7100 0.3887 6934TIP3 H177376 8.780 6.085 8.732 1.0802 -0.5486 0.9290 6934TIP3 H277377 8.779 5.938 8.695 -0.2033 -0.3518 0.0847 6935TIP3 OH277378 3.079 7.875 12.643 0.7184 -0.5373 0.6091 6935TIP3 H177379 3.139 7.938 12.602 -0.3673 0.9562 1.2308 6935TIP3 H277380 3.130 7.838 12.715 1.1244 0.2224 0.7226 6936TIP3 OH277381 6.867 0.080 2.963 -0.2049 -0.0707 0.2566 6936TIP3 H177382 6.823 0.044 2.886 -1.0796 -0.3935 0.8870 6936TIP3 H277383 6.956 0.098 2.934 -0.0941 -1.5967 -0.4347 6937TIP3 OH277384 2.869 7.788 8.280 0.1002 -0.0107 -0.0223 6937TIP3 H177385 2.917 7.729 8.223 -0.9997 0.7973 -1.8734 6937TIP3 H277386 2.814 7.840 8.221 -0.3209 1.6099 1.6762 6938TIP3 OH277387 6.467 8.183 9.713 -0.3472 0.4597 0.3883 6938TIP3 H177388 6.477 8.277 9.727 2.1595 0.4769 -0.9384 6938TIP3 H277389 6.415 8.175 9.634 0.0947 0.7774 0.0606 6939TIP3 OH277390 8.646 10.838 8.162 0.2109 -0.4952 -0.3534 6939TIP3 H177391 8.585 10.905 8.193 -1.0531 -1.5368 -0.5077 6939TIP3 H277392 8.712 10.887 8.114 1.0369 0.9514 2.0802 6940TIP3 OH277393 3.130 1.408 0.247 0.0538 0.4213 0.3154 6940TIP3 H177394 3.135 1.410 0.151 0.4146 0.5338 0.3360 6940TIP3 H277395 3.095 1.494 0.271 0.8646 0.7538 0.3347 6941TIP3 OH277396 0.932 6.811 11.271 0.2196 0.5885 -0.1944 6941TIP3 H177397 0.972 6.889 11.231 0.1008 0.2724 -0.9465 6941TIP3 H277398 0.850 6.843 11.309 0.7776 1.0782 0.6354 6942TIP3 OH277399 0.768 1.226 9.356 -0.7401 -0.6008 -0.7825 6942TIP3 H177400 0.727 1.296 9.305 0.4932 -0.4460 -1.6100 6942TIP3 H277401 0.744 1.146 9.309 0.6634 -0.4327 -1.8387 6943TIP3 OH277402 3.492 10.748 8.686 0.2977 -0.1515 0.5209 6943TIP3 H177403 3.474 10.662 8.648 1.5205 0.3205 -1.2337 6943TIP3 H277404 3.583 10.742 8.715 0.9401 1.0223 -1.1191 6944TIP3 OH277405 2.728 8.910 9.570 0.6601 0.8567 -0.2733 6944TIP3 H177406 2.654 8.967 9.593 1.0498 0.6576 1.5866 6944TIP3 H277407 2.805 8.959 9.596 1.0042 -0.4684 1.3223 6945TIP3 OH277408 0.845 7.686 10.717 -0.2141 0.5838 0.4509 6945TIP3 H177409 0.882 7.625 10.781 -2.2548 -0.7608 0.4425 6945TIP3 H277410 0.889 7.769 10.734 -0.0879 0.0638 3.0339 6946TIP3 OH277411 7.123 1.252 9.641 -0.1111 0.2768 -0.1442 6946TIP3 H177412 7.035 1.283 9.618 -0.3239 1.5027 2.0582 6946TIP3 H277413 7.178 1.330 9.631 0.3898 -0.0317 0.1951 6947TIP3 OH277414 11.498 1.273 3.582 0.1881 -0.2053 0.2381 6947TIP3 H177415 11.491 1.204 3.515 0.6787 -0.5966 0.5864 6947TIP3 H277416 11.584 1.261 3.620 -0.7319 -1.1146 2.1641 6948TIP3 OH277417 9.226 1.822 2.070 0.2910 0.4622 -0.3792 6948TIP3 H177418 9.195 1.832 1.979 -0.2061 0.7442 -0.1840 6948TIP3 H277419 9.147 1.831 2.123 0.8595 2.4933 0.2110 6949TIP3 OH277420 2.236 1.605 13.492 -0.0360 0.0069 -0.4096 6949TIP3 H177421 2.190 1.554 13.558 -0.6076 -1.5655 -1.9426 6949TIP3 H277422 2.197 1.578 13.409 2.5685 -0.2749 -1.6566 6950TIP3 OH277423 4.612 8.759 8.773 0.1593 0.5517 0.0217 6950TIP3 H177424 4.663 8.704 8.833 1.7406 1.9361 0.0242 6950TIP3 H277425 4.595 8.840 8.822 -0.5018 0.8155 -0.6110 6951TIP3 OH277426 5.283 10.761 10.681 0.0863 0.0163 -0.0217 6951TIP3 H177427 5.201 10.716 10.663 -0.0683 0.8511 -1.5631 6951TIP3 H277428 5.347 10.718 10.625 0.0978 1.1703 -0.9214 6952TIP3 OH277429 0.089 8.606 8.592 0.2586 0.4068 -0.2105 6952TIP3 H177430 0.101 8.651 8.508 0.0503 0.5541 -0.1619 6952TIP3 H277431 0.004 8.563 8.584 -0.2168 1.2390 0.2955 6953TIP3 OH277432 6.269 10.357 12.841 0.0035 0.0967 -0.0120 6953TIP3 H177433 6.280 10.339 12.934 -1.3089 -2.6925 -0.2793 6953TIP3 H277434 6.320 10.289 12.798 0.3516 1.1688 -1.3549 6954TIP3 OH277435 3.386 8.882 10.301 -0.4660 0.5490 -0.1239 6954TIP3 H177436 3.323 8.813 10.281 0.2169 0.0580 -0.6055 6954TIP3 H277437 3.359 8.956 10.247 0.8011 -0.4510 -2.2512 6955TIP3 OH277438 0.592 6.125 0.831 -0.4585 0.3579 -0.3606 6955TIP3 H177439 0.546 6.206 0.807 0.2803 2.1630 3.4688 6955TIP3 H277440 0.684 6.150 0.834 -0.3002 -0.3230 1.7281 6956TIP3 OH277441 11.624 1.206 8.633 -0.2533 0.2713 0.0197 6956TIP3 H177442 11.578 1.254 8.564 -0.3490 0.9166 0.5231 6956TIP3 H277443 11.582 1.234 8.714 -0.1883 -0.5352 0.3419 6957TIP3 OH277444 1.147 1.305 13.581 -0.2896 0.2465 -0.4548 6957TIP3 H177445 1.228 1.326 13.629 -0.8156 0.0171 0.5524 6957TIP3 H277446 1.146 1.368 13.508 1.3077 -0.4169 -1.0911 6958TIP3 OH277447 11.052 0.449 11.045 0.1672 -0.1842 0.3425 6958TIP3 H177448 10.984 0.516 11.043 -0.2950 -0.6672 -0.4669 6958TIP3 H277449 11.089 0.456 11.133 -2.7038 -1.6691 1.8210 6959TIP3 OH277450 11.396 0.168 9.099 0.0833 0.0007 -0.0082 6959TIP3 H177451 11.331 0.209 9.156 0.3267 1.1663 -0.5379 6959TIP3 H277452 11.361 0.178 9.011 0.2064 -0.8496 -0.1643 6960TIP3 OH277453 9.861 7.573 12.758 0.1348 0.5296 0.3382 6960TIP3 H177454 9.886 7.595 12.848 -2.1612 1.1691 0.9069 6960TIP3 H277455 9.771 7.541 12.766 -0.2900 1.0360 -1.7976 6961TIP3 OH277456 1.229 7.232 9.780 0.5343 0.0053 0.2447 6961TIP3 H177457 1.312 7.272 9.809 0.5829 -0.9686 1.5050 6961TIP3 H277458 1.162 7.278 9.830 0.5793 -1.3404 1.5965 6962TIP3 OH277459 5.665 5.882 1.333 -0.1584 -0.0872 -0.3765 6962TIP3 H177460 5.628 5.890 1.420 0.9188 0.8916 0.0170 6962TIP3 H277461 5.667 5.971 1.298 2.6644 0.1186 0.0298 6963TIP3 OH277462 0.419 3.404 12.678 0.1165 -0.5522 -0.2993 6963TIP3 H177463 0.389 3.481 12.727 -0.0394 -0.5466 -0.4023 6963TIP3 H277464 0.487 3.366 12.733 -0.8135 -1.1740 0.4410 6964TIP3 OH277465 8.500 1.636 10.829 -0.5207 -0.2644 -0.2822 6964TIP3 H177466 8.503 1.563 10.891 0.9620 -0.0547 -0.0544 6964TIP3 H277467 8.592 1.663 10.821 -1.0903 1.8850 -0.0060 6965TIP3 OH277468 0.479 2.969 11.584 0.4354 -0.0682 0.4790 6965TIP3 H177469 0.473 3.008 11.496 1.1426 1.5351 1.0959 6965TIP3 H277470 0.464 3.043 11.643 1.4992 -0.8037 1.7096 6966TIP3 OH277471 3.894 1.399 9.979 -0.6503 -0.5488 0.2960 6966TIP3 H177472 3.908 1.487 9.944 0.7703 -0.0766 1.9075 6966TIP3 H277473 3.976 1.353 9.963 -0.4262 -0.7187 1.7962 6967TIP3 OH277474 2.144 2.362 11.232 -0.4880 0.1923 0.2339 6967TIP3 H177475 2.176 2.448 11.260 0.3125 0.6975 -1.9791 6967TIP3 H277476 2.138 2.311 11.312 0.5041 1.8439 1.4242 6968TIP3 OH277477 10.023 4.442 13.639 -0.2347 -0.0922 -0.0900 6968TIP3 H177478 10.005 4.393 13.559 0.3837 -1.6673 0.7088 6968TIP3 H277479 9.989 4.530 13.621 0.8322 -0.0893 -2.4728 6969TIP3 OH277480 3.599 0.982 0.862 -0.2050 -0.0936 -0.1646 6969TIP3 H177481 3.543 0.930 0.804 -2.4354 1.5098 0.4122 6969TIP3 H277482 3.563 1.070 0.857 0.5592 0.4374 2.3755 6970TIP3 OH277483 1.726 0.493 9.372 -0.2870 -0.6014 0.0850 6970TIP3 H177484 1.690 0.500 9.460 1.5174 -2.6635 1.0571 6970TIP3 H277485 1.705 0.404 9.344 1.4025 -0.8573 -0.4976 6971TIP3 OH277486 7.256 11.447 8.816 0.2289 -0.3271 -0.1526 6971TIP3 H177487 7.313 11.485 8.749 -2.1387 -0.5590 -2.4521 6971TIP3 H277488 7.238 11.359 8.784 -1.2051 -0.3385 0.6397 6972TIP3 OH277489 11.298 8.862 11.823 0.4906 0.6711 0.0105 6972TIP3 H177490 11.296 8.917 11.902 3.4256 1.4836 -0.3390 6972TIP3 H277491 11.321 8.775 11.855 1.1855 0.8880 0.1169 6973TIP3 OH277492 1.125 1.106 11.552 -0.3462 -0.8249 0.1368 6973TIP3 H177493 1.125 1.181 11.492 0.4674 -0.4892 0.5329 6973TIP3 H277494 1.045 1.058 11.532 -0.8539 0.1321 -0.1542 6974TIP3 OH277495 5.313 10.033 12.356 -0.2588 0.1777 -0.0908 6974TIP3 H177496 5.270 10.114 12.385 -0.2165 0.4365 -0.7420 6974TIP3 H277497 5.406 10.056 12.355 -0.1840 -0.0899 0.3766 6975TIP3 OH277498 3.884 0.124 9.648 0.3854 -0.5553 0.1787 6975TIP3 H177499 3.803 0.175 9.644 -1.1678 -2.9521 -2.0986 6975TIP3 H277500 3.870 0.061 9.718 -1.3993 -3.3029 -2.4282 6976TIP3 OH277501 2.121 2.011 9.059 -0.1607 -0.1694 0.5715 6976TIP3 H177502 2.052 2.013 8.992 1.8300 1.7752 -1.6147 6976TIP3 H277503 2.173 1.934 9.038 0.8662 0.8067 -0.7101 6977TIP3 OH277504 0.350 1.217 11.597 0.0833 0.4940 -0.0959 6977TIP3 H177505 0.378 1.145 11.654 0.4226 -0.6859 -1.6576 6977TIP3 H277506 0.397 1.293 11.629 0.5271 -0.1937 0.9621 6978TIP3 OH277507 3.732 1.235 11.155 -0.2361 -0.0357 0.2920 6978TIP3 H177508 3.816 1.260 11.194 -0.5254 1.3397 0.0900 6978TIP3 H277509 3.753 1.212 11.065 -0.0530 0.1625 0.2832 6979TIP3 OH277510 7.958 8.434 2.096 0.1808 -0.3082 0.2164 6979TIP3 H177511 8.031 8.375 2.075 -0.1832 -0.4454 -0.6712 6979TIP3 H277512 7.893 8.377 2.139 -1.4650 -1.2919 -3.2514 6980TIP3 OH277513 0.568 4.925 1.072 -0.7777 -0.5684 -0.3136 6980TIP3 H177514 0.561 4.970 0.988 1.0805 -1.3886 -0.9575 6980TIP3 H277515 0.632 4.976 1.121 0.2344 -1.6082 -0.4952 6981TIP3 OH277516 2.352 10.650 10.488 0.0831 0.2878 0.1813 6981TIP3 H177517 2.410 10.586 10.445 -0.7523 0.1009 -0.7210 6981TIP3 H277518 2.324 10.607 10.569 -3.6186 -2.4032 -2.1508 6982TIP3 OH277519 7.842 8.882 9.720 0.0515 -0.1986 -0.2862 6982TIP3 H177520 7.767 8.934 9.748 0.0303 0.1266 -0.9402 6982TIP3 H277521 7.912 8.946 9.706 0.0692 -0.3500 -0.9446 6983TIP3 OH277522 1.073 3.236 10.407 -0.4236 -0.0562 -0.0298 6983TIP3 H177523 1.042 3.259 10.494 -0.1436 -1.6540 0.5355 6983TIP3 H277524 1.167 3.220 10.418 -0.6203 -1.6331 -0.2774 6984TIP3 OH277525 9.254 7.624 0.959 0.4802 -0.1281 -0.1895 6984TIP3 H177526 9.211 7.610 1.043 -0.7818 1.1892 -0.5792 6984TIP3 H277527 9.307 7.545 0.946 1.3140 -0.0205 2.1796 6985TIP3 OH277528 3.326 6.140 9.565 -0.1732 0.0993 -0.3249 6985TIP3 H177529 3.291 6.161 9.478 -0.9924 1.9905 0.4036 6985TIP3 H277530 3.327 6.223 9.611 1.3741 -0.6558 1.1227 6986TIP3 OH277531 2.939 9.628 9.598 0.1886 -0.5204 -0.5418 6986TIP3 H177532 2.913 9.604 9.687 0.5471 1.9324 0.3022 6986TIP3 H277533 2.902 9.715 9.585 3.4745 0.9324 -1.2150 6987TIP3 OH277534 -0.016 5.540 9.952 -0.0262 0.0444 -0.1046 6987TIP3 H177535 0.030 5.486 9.888 1.0002 0.3951 0.3178 6987TIP3 H277536 0.021 5.628 9.939 -1.8151 0.7269 -0.9354 6988TIP3 OH277537 1.134 8.824 9.091 -0.7130 -0.1111 0.0158 6988TIP3 H177538 1.181 8.880 9.030 -0.6526 0.7896 0.8577 6988TIP3 H277539 1.044 8.825 9.060 -0.9738 1.5015 0.7239 6989TIP3 OH277540 0.059 0.784 11.033 0.3025 -0.4740 0.0928 6989TIP3 H177541 0.136 0.741 11.071 0.6528 0.3784 0.3846 6989TIP3 H277542 0.025 0.721 10.969 2.5671 -0.0192 -1.6984 6990TIP3 OH277543 8.973 8.526 12.062 0.0254 -0.3995 -0.2241 6990TIP3 H177544 8.940 8.530 12.152 1.4875 -1.2633 0.3921 6990TIP3 H277545 8.920 8.459 12.019 -1.6363 1.0058 -0.4652 6991TIP3 OH277546 2.804 4.231 8.852 -0.6596 0.1554 0.0185 6991TIP3 H177547 2.736 4.297 8.839 -1.2862 -0.4738 0.0779 6991TIP3 H277548 2.864 4.244 8.778 -0.8350 0.7117 -0.0337 6992TIP3 OH277549 2.726 4.793 9.642 -0.5884 0.6964 0.1253 6992TIP3 H177550 2.664 4.866 9.641 -0.9530 0.4709 -2.8575 6992TIP3 H277551 2.683 4.726 9.694 -1.3303 1.7412 0.9075 6993TIP3 OH277552 7.326 1.879 11.099 -0.3701 0.1602 -1.3827 6993TIP3 H177553 7.417 1.906 11.091 -0.5575 0.7730 -1.5621 6993TIP3 H277554 7.293 1.925 11.176 -0.8137 0.8082 -1.9420 6994TIP3 OH277555 3.230 2.190 1.770 0.2032 0.6950 -0.8432 6994TIP3 H177556 3.245 2.160 1.860 -0.1351 1.0369 -0.6705 6994TIP3 H277557 3.204 2.281 1.779 -2.2215 0.0971 -1.0795 6995TIP3 OH277558 1.423 5.171 11.067 0.0536 0.4278 0.4702 6995TIP3 H177559 1.495 5.195 11.125 0.6519 -0.7082 0.2303 6995TIP3 H277560 1.398 5.083 11.095 -1.2515 0.8104 0.5437 6996TIP3 OH277561 0.746 0.701 2.494 0.1055 -0.1441 0.3142 6996TIP3 H177562 0.809 0.674 2.561 -0.6815 -0.3859 0.9747 6996TIP3 H277563 0.719 0.789 2.521 -1.6262 -0.9577 1.4219 6997TIP3 OH277564 6.019 9.594 12.082 -0.3646 -0.0654 -0.2752 6997TIP3 H177565 6.081 9.630 12.145 -0.3228 -0.4409 -0.1017 6997TIP3 H277566 5.934 9.628 12.110 -0.2972 0.0765 -0.2418 6998TIP3 OH277567 11.242 1.461 0.053 -0.8381 -0.0148 0.0793 6998TIP3 H177568 11.149 1.438 0.051 -0.6355 -1.1406 1.8669 6998TIP3 H277569 11.277 1.415 0.129 1.2750 0.0957 -0.7497 6999TIP3 OH277570 2.770 6.156 9.628 -0.3223 -0.2315 -0.2059 6999TIP3 H177571 2.698 6.096 9.609 0.4417 -1.6770 1.1879 6999TIP3 H277572 2.840 6.129 9.567 0.7053 -2.1638 1.6874 7000TIP3 OH277573 1.473 1.119 11.855 0.3718 0.2119 0.2727 7000TIP3 H177574 1.410 1.191 11.861 1.0828 0.8868 -0.1094 7000TIP3 H277575 1.420 1.041 11.845 -0.6018 0.1419 4.3436 7001TIP3 OH277576 1.011 9.087 0.295 -0.4873 -0.0459 0.1605 7001TIP3 H177577 1.068 9.015 0.268 -0.3793 0.1788 -0.2216 7001TIP3 H277578 0.989 9.131 0.213 -1.6601 -0.4613 0.2389 7002TIP3 OH277579 6.660 3.244 9.398 -0.1698 -0.0114 -0.2101 7002TIP3 H177580 6.746 3.202 9.410 -0.6809 -0.6845 1.1912 7002TIP3 H277581 6.673 3.334 9.427 0.2934 0.1529 -0.8970 7003TIP3 OH277582 2.645 0.617 10.626 -0.6243 0.3079 0.0313 7003TIP3 H177583 2.587 0.628 10.551 2.0817 1.5969 -2.0933 7003TIP3 H277584 2.707 0.550 10.598 -0.0356 0.2308 1.4654 7004TIP3 OH277585 0.544 11.349 13.507 0.7172 -0.1683 0.2235 7004TIP3 H177586 0.594 11.328 13.428 0.7105 -0.1428 0.2122 7004TIP3 H277587 0.574 11.437 13.531 -0.7899 0.7176 -0.9399 7005TIP3 OH277588 5.642 9.923 9.528 -0.4826 -0.7440 -0.0123 7005TIP3 H177589 5.609 9.926 9.438 -0.3703 -1.2527 -0.0754 7005TIP3 H277590 5.606 9.842 9.564 0.3059 -1.0699 0.0668 7006TIP3 OH277591 3.209 4.557 13.119 -0.4169 0.2987 -0.0236 7006TIP3 H177592 3.194 4.485 13.058 -1.9384 -0.9445 1.7047 7006TIP3 H277593 3.210 4.635 13.065 -0.9138 -0.8194 -1.7104 7007TIP3 OH277594 0.933 4.131 3.841 0.1273 -0.0837 -0.1208 7007TIP3 H177595 0.928 4.090 3.755 0.2013 1.0884 -0.7018 7007TIP3 H277596 1.011 4.093 3.881 1.0065 0.5041 -1.2104 7008TIP3 OH277597 1.679 4.969 11.431 -0.3807 0.0976 -0.3288 7008TIP3 H177598 1.768 4.967 11.464 -0.4636 -0.2592 -0.1285 7008TIP3 H277599 1.652 5.061 11.440 -0.5984 -0.0885 1.1041 7009TIP3 OH277600 1.182 10.935 1.482 -0.4507 -0.1945 -0.0439 7009TIP3 H177601 1.125 10.897 1.549 -0.5318 2.2637 1.4067 7009TIP3 H277602 1.247 10.986 1.532 2.1543 -1.6973 -1.7063 7010TIP3 OH277603 10.132 2.164 1.903 -0.0887 -0.2878 -0.1634 7010TIP3 H177604 10.096 2.245 1.867 0.4630 0.0679 0.0829 7010TIP3 H277605 10.206 2.143 1.846 0.4428 -0.0267 0.4286 7011TIP3 OH277606 3.935 2.746 12.719 -0.6426 0.1208 0.2708 7011TIP3 H177607 4.008 2.696 12.756 -1.1572 -0.8306 0.0545 7011TIP3 H277608 3.975 2.805 12.655 -0.2720 -2.4849 -2.1076 7012TIP3 OH277609 2.164 3.678 10.460 -0.1632 -0.7820 -0.7228 7012TIP3 H177610 2.080 3.661 10.417 -0.9933 2.4778 -0.6851 7012TIP3 H277611 2.151 3.648 10.551 -0.8340 -1.3977 -1.0128 7013TIP3 OH277612 8.766 9.378 2.951 -0.2663 -0.0783 0.2773 7013TIP3 H177613 8.743 9.470 2.957 -0.4680 -0.0325 -0.8501 7013TIP3 H277614 8.725 9.337 3.027 -3.5831 0.1181 -1.1945 7014TIP3 OH277615 0.949 1.465 9.866 0.0692 0.1104 0.5021 7014TIP3 H177616 0.906 1.451 9.782 0.4208 -1.3094 0.5404 7014TIP3 H277617 0.950 1.561 9.876 -0.9959 0.2642 -0.5588 7015TIP3 OH277618 7.482 5.188 9.412 0.2537 -0.2666 -0.4100 7015TIP3 H177619 7.400 5.155 9.448 -0.4425 -0.6638 -2.2415 7015TIP3 H277620 7.456 5.231 9.330 1.9126 -0.9465 -1.3405 7016TIP3 OH277621 2.362 2.896 11.133 0.3113 0.7602 -0.2313 7016TIP3 H177622 2.444 2.916 11.089 1.1543 -0.7168 0.5892 7016TIP3 H277623 2.346 2.970 11.191 1.1929 0.9534 -0.2223 7017TIP3 OH277624 6.909 7.195 12.489 -0.3831 -0.3151 -0.1270 7017TIP3 H177625 6.834 7.243 12.524 0.2887 1.2156 -0.6701 7017TIP3 H277626 6.896 7.197 12.394 0.4127 0.1457 -0.2389 7018TIP3 OH277627 2.257 7.087 10.524 0.4383 -0.1496 0.0231 7018TIP3 H177628 2.171 7.114 10.557 0.3368 0.4650 -0.7099 7018TIP3 H277629 2.319 7.121 10.588 0.1661 -0.1530 0.2940 7019TIP3 OH277630 4.796 9.975 9.759 -0.3461 0.3210 0.1864 7019TIP3 H177631 4.747 9.909 9.710 -0.3259 -0.1196 0.7446 7019TIP3 H277632 4.887 9.946 9.757 -0.1734 0.8761 -0.4256 7020TIP3 OH277633 11.277 2.670 9.185 0.4334 -0.3607 -0.2175 7020TIP3 H177634 11.191 2.698 9.154 0.9649 1.7806 0.0369 7020TIP3 H277635 11.297 2.592 9.133 -1.0154 -0.0374 -1.3430 7021TIP3 OH277636 3.678 11.451 11.148 -0.1834 -0.1697 0.1558 7021TIP3 H177637 3.635 11.430 11.231 -0.0004 0.9378 0.5402 7021TIP3 H277638 3.768 11.420 11.159 0.2589 1.2794 0.9582 7022TIP3 OH277639 8.528 10.149 8.317 0.2616 -0.4977 -0.4987 7022TIP3 H177640 8.441 10.132 8.282 -0.3389 0.4778 0.4666 7022TIP3 H277641 8.556 10.230 8.275 -0.1654 0.2922 0.6884 7023TIP3 OH277642 6.988 0.577 12.701 -0.8494 -0.2603 0.1539 7023TIP3 H177643 6.894 0.593 12.714 -0.8885 -0.9200 0.7583 7023TIP3 H277644 6.996 0.482 12.698 -0.1255 -0.2287 0.7230 7024TIP3 OH277645 10.914 3.447 0.045 0.1428 -0.0910 0.0626 7024TIP3 H177646 10.925 3.468 -0.048 0.9447 -0.2307 0.1203 7024TIP3 H277647 10.925 3.530 0.090 -1.1499 0.1471 -0.0158 7025TIP3 OH277648 0.303 1.156 10.599 0.5018 -0.1461 0.0555 7025TIP3 H177649 0.264 1.073 10.624 1.3906 -0.0929 1.7503 7025TIP3 H277650 0.324 1.199 10.682 0.0062 1.8148 -0.7709 7026TIP3 OH277651 4.430 6.074 3.328 -0.4420 -0.1261 -0.3766 7026TIP3 H177652 4.417 5.980 3.311 -2.1145 0.0834 -0.4256 7026TIP3 H277653 4.351 6.115 3.295 -0.8869 1.0378 1.9574 7027TIP3 OH277654 3.084 5.392 10.054 -0.0677 -0.3180 -0.4578 7027TIP3 H177655 3.137 5.313 10.058 0.6008 0.1644 1.2764 7027TIP3 H277656 3.014 5.377 10.118 1.1275 1.1596 1.3039 7028TIP3 OH277657 10.295 4.467 12.385 0.1109 0.1404 0.3603 7028TIP3 H177658 10.313 4.490 12.294 1.3346 0.4397 0.6502 7028TIP3 H277659 10.341 4.384 12.398 -2.0306 -1.1732 0.0819 7029TIP3 OH277660 3.351 7.215 10.203 -0.5064 -0.0746 0.0277 7029TIP3 H177661 3.328 7.249 10.116 -1.0423 0.6913 0.4637 7029TIP3 H277662 3.272 7.228 10.255 0.7436 2.2749 1.4806 7030TIP3 OH277663 5.608 2.815 10.461 0.4657 -0.4328 0.0583 7030TIP3 H177664 5.698 2.824 10.492 -0.5643 0.0144 3.3027 7030TIP3 H277665 5.590 2.722 10.467 0.8623 -0.6337 -1.3292 7031TIP3 OH277666 1.893 11.237 12.689 0.1702 -0.3220 0.6253 7031TIP3 H177667 1.938 11.321 12.684 1.3246 -0.9599 -0.1789 7031TIP3 H277668 1.948 11.177 12.639 -1.1561 -1.3312 0.3078 7032TIP3 OH277669 9.894 4.089 13.351 -0.1656 -0.5713 0.0493 7032TIP3 H177670 9.870 4.002 13.384 -1.5295 0.3719 1.7509 7032TIP3 H277671 9.989 4.093 13.363 0.0489 -2.1111 -0.8600 7033TIP3 OH277672 2.026 8.316 10.314 0.1471 -0.6817 -0.7703 7033TIP3 H177673 2.047 8.351 10.401 -2.9010 -0.2217 -0.0966 7033TIP3 H277674 1.931 8.322 10.309 0.0466 -2.8672 -3.2582 7034TIP3 OH277675 11.189 0.513 11.276 0.2922 0.1851 -0.4971 7034TIP3 H177676 11.176 0.597 11.319 2.1484 0.1064 0.3194 7034TIP3 H277677 11.280 0.515 11.245 0.5083 -1.6373 -0.1159 7035TIP3 OH277678 11.064 1.777 10.218 0.1822 0.4954 0.1793 7035TIP3 H177679 11.105 1.743 10.138 -0.4906 -0.3833 0.2027 7035TIP3 H277680 11.097 1.721 10.288 1.1804 1.5842 0.6204 7036TIP3 OH277681 11.278 2.816 9.697 0.0190 0.4289 -0.4744 7036TIP3 H177682 11.229 2.867 9.632 -0.1165 -2.3863 -2.7394 7036TIP3 H277683 11.364 2.805 9.658 0.5362 0.1817 0.6996 7037TIP3 OH277684 4.391 0.560 1.559 -0.5044 -0.0703 0.0616 7037TIP3 H177685 4.337 0.516 1.624 -0.8666 -0.8432 -0.7392 7037TIP3 H277686 4.480 0.528 1.575 -0.5700 -0.1414 0.2770 7038TIP3 OH277687 6.176 9.267 0.150 0.1779 -0.9194 0.0813 7038TIP3 H177688 6.229 9.188 0.164 -0.3808 -1.6140 -1.5036 7038TIP3 H277689 6.240 9.336 0.133 0.6333 -1.4228 -0.3032 7039TIP3 OH277690 10.260 8.770 12.540 -0.6300 -0.7288 -0.3023 7039TIP3 H177691 10.247 8.831 12.467 -0.9523 -1.2407 -0.6794 7039TIP3 H277692 10.274 8.685 12.499 0.1876 -0.8541 0.2102 7040TIP3 OH277693 3.222 6.832 11.442 -0.2966 0.5489 -0.2330 7040TIP3 H177694 3.193 6.899 11.504 -0.3906 -0.1712 0.5097 7040TIP3 H277695 3.231 6.753 11.495 0.7953 0.2139 -0.9071 7041TIP3 OH277696 0.408 4.312 11.297 -0.2491 -0.1273 0.7597 7041TIP3 H177697 0.500 4.337 11.284 -0.6592 0.4533 -1.5614 7041TIP3 H277698 0.395 4.238 11.238 -1.2907 -0.1535 1.0106 7042TIP3 OH277699 1.834 5.356 10.435 0.1978 0.3151 0.6610 7042TIP3 H177700 1.873 5.271 10.457 0.5295 0.4523 0.6105 7042TIP3 H277701 1.903 5.420 10.455 -0.2036 0.6116 1.1206 7043TIP3 OH277702 3.236 4.199 10.145 -0.0958 0.1384 -0.1357 7043TIP3 H177703 3.157 4.253 10.150 0.1314 0.6544 -1.7045 7043TIP3 H277704 3.283 4.232 10.069 0.2120 -2.0735 -0.9678 7044TIP3 OH277705 5.469 3.986 11.589 0.1603 0.1039 0.2559 7044TIP3 H177706 5.407 3.937 11.537 1.5623 -0.5294 -0.8747 7044TIP3 H277707 5.423 4.068 11.610 -1.1360 -0.4553 -0.2946 7045TIP3 OH277708 1.577 10.990 0.212 0.6624 0.2543 -0.8583 7045TIP3 H177709 1.499 10.942 0.240 -0.3517 1.9979 -0.6073 7045TIP3 H277710 1.644 10.964 0.275 0.7812 -2.4096 -1.9361 7046TIP3 OH277711 10.583 6.426 12.575 -0.1879 1.0438 0.1420 7046TIP3 H177712 10.583 6.521 12.566 -1.0752 1.1122 0.7837 7046TIP3 H277713 10.665 6.399 12.533 -0.3122 2.0080 -0.7846 7047TIP3 OH277714 11.382 11.104 12.984 0.1757 -0.3850 -0.3427 7047TIP3 H177715 11.308 11.164 12.982 1.3931 1.1651 -0.8890 7047TIP3 H277716 11.343 11.018 13.002 -1.6268 0.5270 0.3474 7048TIP3 OH277717 4.574 3.025 3.601 0.2512 0.1877 -0.2747 7048TIP3 H177718 4.513 3.044 3.530 -0.7052 2.4105 1.0326 7048TIP3 H277719 4.648 2.981 3.559 0.1916 2.3422 -2.8346 7049TIP3 OH277720 2.581 1.237 10.843 0.6529 0.0500 0.5140 7049TIP3 H177721 2.534 1.175 10.788 0.1524 -0.2439 1.2539 7049TIP3 H277722 2.645 1.278 10.785 -1.3356 1.3858 -0.8406 7050TIP3 OH277723 2.182 6.642 11.636 0.0925 -0.2916 0.0092 7050TIP3 H177724 2.254 6.579 11.643 1.2054 0.9591 0.3978 7050TIP3 H277725 2.103 6.590 11.642 0.9288 -1.9027 -1.8188 7051TIP3 OH277726 6.935 7.111 11.465 0.0229 -0.2973 -0.2519 7051TIP3 H177727 6.982 7.125 11.547 -1.7324 -0.1090 0.7848 7051TIP3 H277728 7.000 7.125 11.396 1.4039 0.1082 1.0965 7052TIP3 OH277729 4.256 5.183 10.500 0.5325 0.4283 0.3587 7052TIP3 H177730 4.217 5.235 10.570 0.8040 0.4984 0.4597 7052TIP3 H277731 4.244 5.092 10.527 1.2645 0.4671 0.8443 7053TIP3 OH277732 10.627 2.884 11.080 0.0593 0.4984 -0.0758 7053TIP3 H177733 10.570 2.826 11.130 1.5285 -3.8764 -2.8262 7053TIP3 H277734 10.690 2.918 11.143 -0.4653 -1.6148 1.7007 7054TIP3 OH277735 3.642 1.661 11.163 0.6204 0.1404 -0.3327 7054TIP3 H177736 3.656 1.590 11.101 0.1640 0.1428 -0.4421 7054TIP3 H277737 3.730 1.684 11.194 0.6315 -2.2478 1.7143 7055TIP3 OH277738 4.367 0.874 11.399 -0.4721 -0.0089 -0.1630 7055TIP3 H177739 4.302 0.939 11.425 0.1555 0.1680 1.0165 7055TIP3 H277740 4.354 0.864 11.305 -1.3286 0.9914 -0.1688 7056TIP3 OH277741 5.621 10.430 11.035 0.5852 0.1188 0.3487 7056TIP3 H177742 5.641 10.360 11.097 -0.7414 0.8244 1.6328 7056TIP3 H277743 5.570 10.386 10.966 -0.6780 -0.1120 1.4021 7057TIP3 OH277744 9.828 10.601 8.051 0.1320 0.2008 0.5648 7057TIP3 H177745 9.825 10.695 8.068 -1.2648 0.1521 0.7145 7057TIP3 H277746 9.739 10.571 8.066 1.0700 -1.6622 3.3300 7058TIP3 OH277747 6.554 4.584 10.016 -0.4416 0.2739 -0.3293 7058TIP3 H177748 6.591 4.672 10.011 1.3044 -0.3362 1.0108 7058TIP3 H277749 6.459 4.598 10.010 -0.1449 2.0503 -1.9579 7059TIP3 OH277750 4.109 9.127 10.366 0.2610 0.0396 -0.1967 7059TIP3 H177751 4.084 9.036 10.351 1.0756 -0.4959 1.4397 7059TIP3 H277752 4.196 9.121 10.407 0.1180 1.5361 0.3615 7060TIP3 OH277753 7.372 8.342 11.982 -1.2000 -0.3340 -0.1111 7060TIP3 H177754 7.391 8.316 11.892 -1.3344 -2.5653 0.4344 7060TIP3 H277755 7.454 8.327 12.029 -1.0316 1.1221 0.1167 7061TIP3 OH277756 0.298 6.193 4.724 -0.0244 -0.2060 -0.3782 7061TIP3 H177757 0.249 6.237 4.654 0.6671 -0.9473 -1.3636 7061TIP3 H277758 0.373 6.155 4.679 -0.5767 -2.3718 0.4139 7062TIP3 OH277759 0.227 0.994 11.110 0.3006 -0.7866 0.3589 7062TIP3 H177760 0.161 1.056 11.142 -0.2107 -0.4918 -1.1823 7062TIP3 H277761 0.215 0.993 11.015 1.6205 -1.7702 0.1719 7063TIP3 OH277762 0.104 8.148 3.688 0.4632 0.1840 -0.0270 7063TIP3 H177763 0.166 8.081 3.660 -0.3017 -0.4100 -0.3456 7063TIP3 H277764 0.100 8.139 3.783 1.5151 0.8211 0.0918 7064TIP3 OH277765 1.499 11.637 10.260 -0.2396 0.2566 -0.1209 7064TIP3 H177766 1.556 11.593 10.196 0.1049 0.2502 0.1836 7064TIP3 H277767 1.466 11.566 10.314 -0.8015 0.2262 -0.4977 7065TIP3 OH277768 0.980 7.477 9.858 -0.0189 -0.3510 -0.0469 7065TIP3 H177769 0.911 7.510 9.915 1.4949 2.3807 0.3932 7065TIP3 H277770 1.029 7.414 9.912 0.8046 1.4656 1.4245 7066TIP3 OH277771 9.348 9.930 9.193 -0.3384 -0.3089 0.4042 7066TIP3 H177772 9.291 9.949 9.119 2.1294 0.9109 -1.3272 7066TIP3 H277773 9.289 9.917 9.267 -2.7959 1.2761 -1.1651 7067TIP3 OH277774 1.644 9.850 12.349 0.0581 -0.4903 0.1179 7067TIP3 H177775 1.715 9.853 12.413 1.3892 1.7696 -1.3174 7067TIP3 H277776 1.570 9.891 12.394 1.2313 1.8835 0.0514 7068TIP3 OH277777 5.107 9.760 10.036 -0.2132 -0.0774 0.2551 7068TIP3 H177778 5.153 9.843 10.051 -0.1858 -0.2465 1.1204 7068TIP3 H277779 5.066 9.740 10.120 -0.1488 -0.9902 0.0749 7069TIP3 OH277780 2.651 1.434 1.227 -0.4358 0.4808 0.7395 7069TIP3 H177781 2.581 1.369 1.223 0.6438 -0.8303 1.9307 7069TIP3 H277782 2.694 1.417 1.311 2.1362 0.3335 -0.5277 7070TIP3 OH277783 10.825 6.924 11.728 0.1523 0.0424 -0.2645 7070TIP3 H177784 10.769 6.986 11.682 -0.6298 -0.5152 -0.0869 7070TIP3 H277785 10.898 6.977 11.761 -0.7081 0.9511 0.2366 7071TIP3 OH277786 9.698 0.341 12.863 0.7249 -0.8954 0.5768 7071TIP3 H177787 9.678 0.348 12.770 -1.1103 0.2954 1.0087 7071TIP3 H277788 9.664 0.255 12.889 1.1354 -1.1793 0.1760 7072TIP3 OH277789 0.521 1.796 12.894 -0.9110 0.0510 -0.0120 7072TIP3 H177790 0.473 1.879 12.891 1.5615 1.6972 1.6087 7072TIP3 H277791 0.511 1.759 12.807 -2.5786 1.7569 -0.6211 7073TIP3 OH277792 4.246 7.234 10.376 -0.2739 -0.2592 -0.1084 7073TIP3 H177793 4.322 7.263 10.327 0.4502 -0.8427 0.6460 7073TIP3 H277794 4.192 7.188 10.312 0.3989 -0.5429 -0.4728 7074TIP3 OH277795 8.839 9.435 11.410 0.2449 0.5208 0.0824 7074TIP3 H177796 8.928 9.459 11.386 -0.1369 0.2883 -1.6994 7074TIP3 H277797 8.848 9.352 11.457 0.8722 -0.3176 -1.4597 7075TIP3 OH277798 8.820 1.224 9.228 -0.0517 -0.4644 0.3688 7075TIP3 H177799 8.849 1.143 9.186 -2.2866 -0.0317 -2.2297 7075TIP3 H277800 8.829 1.207 9.322 1.2157 -3.0279 -0.1375 7076TIP3 OH277801 8.416 0.208 0.372 0.0279 -0.0662 -0.0820 7076TIP3 H177802 8.496 0.156 0.379 -1.4947 -2.5054 0.6585 7076TIP3 H277803 8.365 0.165 0.303 -0.2223 2.1103 -1.3297 7077TIP3 OH277804 4.889 9.561 12.612 -0.1790 -0.0894 0.4056 7077TIP3 H177805 4.909 9.515 12.693 0.3538 -0.2596 0.1761 7077TIP3 H277806 4.965 9.616 12.595 0.7139 -1.7070 -1.1516 7078TIP3 OH277807 0.420 8.054 10.099 -0.3887 0.0045 -0.2110 7078TIP3 H177808 0.343 8.106 10.117 1.1662 2.4547 -0.2355 7078TIP3 H277809 0.435 8.005 10.180 -0.2430 1.8741 0.9574 7079TIP3 OH277810 7.647 1.269 11.055 0.3786 0.0911 0.1657 7079TIP3 H177811 7.633 1.184 11.013 2.4507 0.6804 -1.9781 7079TIP3 H277812 7.610 1.332 10.993 2.2200 0.9137 -0.1628 7080TIP3 OH277813 8.767 10.831 10.326 0.0432 -0.8068 0.0697 7080TIP3 H177814 8.785 10.754 10.380 -1.4670 -0.9730 0.3553 7080TIP3 H277815 8.707 10.800 10.259 1.3918 -0.4480 -1.3707 7081TIP3 OH277816 0.070 10.528 0.831 -0.5773 -0.0487 0.4122 7081TIP3 H177817 0.146 10.544 0.887 1.5559 0.0063 -2.3061 7081TIP3 H277818 0.093 10.450 0.781 -2.6054 -0.3864 -0.1113 7082TIP3 OH277819 7.614 9.689 1.462 0.2859 0.3941 -0.8852 7082TIP3 H177820 7.630 9.698 1.368 -0.1668 -0.4724 -1.0559 7082TIP3 H277821 7.533 9.639 1.468 -0.0812 1.0583 -0.0239 7083TIP3 OH277822 5.084 4.186 2.438 -0.3981 -0.2838 0.2767 7083TIP3 H177823 5.081 4.174 2.533 1.2496 1.0287 0.5522 7083TIP3 H277824 5.161 4.137 2.410 0.9522 1.7799 0.1234 7084TIP3 OH277825 11.635 2.811 13.229 0.1329 -0.2907 0.6523 7084TIP3 H177826 11.588 2.813 13.145 3.3315 -1.2425 -1.3553 7084TIP3 H277827 11.601 2.886 13.277 -1.6842 0.4501 -1.5691 7085TIP3 OH277828 6.016 9.817 9.260 -0.3807 -0.1043 -0.1753 7085TIP3 H177829 5.929 9.784 9.236 -0.7263 0.9355 -0.3979 7085TIP3 H277830 6.034 9.886 9.195 -0.3814 1.2459 1.2075 7086TIP3 OH277831 1.847 0.082 10.015 -0.1877 -0.1517 -0.0369 7086TIP3 H177832 1.775 0.052 10.070 -1.1222 -0.0661 -1.1768 7086TIP3 H277833 1.919 0.023 10.035 -0.2039 0.4149 1.9120 7087TIP3 OH277834 7.723 11.341 9.238 0.1232 -0.0784 1.0660 7087TIP3 H177835 7.729 11.361 9.145 -2.6992 -3.4756 -0.0713 7087TIP3 H277836 7.765 11.256 9.247 -1.8689 -1.0081 2.3013 7088TIP3 OH277837 2.651 3.428 1.010 -0.5811 0.1627 -0.3777 7088TIP3 H177838 2.739 3.430 1.048 -0.0533 -0.9042 -1.4915 7088TIP3 H277839 2.639 3.515 0.974 -0.7613 0.9359 1.4439 7089TIP3 OH277840 6.111 6.820 10.295 0.8131 -0.3931 0.2553 7089TIP3 H177841 6.127 6.911 10.319 -0.1025 0.2864 -1.5174 7089TIP3 H277842 6.173 6.803 10.224 -1.9820 0.4002 -2.5997 7090TIP3 OH277843 3.757 11.107 11.435 0.0653 0.0595 0.2674 7090TIP3 H177844 3.759 11.042 11.365 1.9680 0.5810 -0.2205 7090TIP3 H277845 3.816 11.177 11.406 1.2100 0.1330 2.4853 7091TIP3 OH277846 11.366 2.045 10.223 0.3319 0.0309 -0.4564 7091TIP3 H177847 11.292 2.019 10.278 1.9044 -0.3512 1.6000 7091TIP3 H277848 11.393 2.129 10.259 1.0888 0.0200 -0.9895 7092TIP3 OH277849 2.730 2.870 12.899 -0.3715 -0.2188 0.0834 7092TIP3 H177850 2.825 2.872 12.905 -0.2942 0.9694 -0.9136 7092TIP3 H277851 2.706 2.779 12.914 0.9852 -0.6753 -0.3918 7093TIP3 OH277852 2.854 0.857 11.879 -0.1907 -0.0410 0.4871 7093TIP3 H177853 2.829 0.887 11.967 0.5668 -2.4289 1.6039 7093TIP3 H277854 2.946 0.881 11.870 -0.5714 1.2321 -0.1564 7094TIP3 OH277855 8.622 6.933 10.667 -0.2682 0.0350 0.1167 7094TIP3 H177856 8.662 6.974 10.744 0.8245 -2.0266 0.7158 7094TIP3 H277857 8.551 6.993 10.642 0.9000 1.9772 1.2215 7095TIP3 OH277858 5.566 8.440 11.618 0.2971 -0.4104 -0.4720 7095TIP3 H177859 5.634 8.421 11.554 1.2767 0.0898 0.3870 7095TIP3 H277860 5.484 8.433 11.569 1.0453 0.6902 -1.9601 7096TIP3 OH277861 3.205 6.670 12.074 0.0144 0.0885 0.0686 7096TIP3 H177862 3.246 6.736 12.129 1.1809 -0.8260 0.3629 7096TIP3 H277863 3.184 6.598 12.134 0.2214 -0.4400 -0.4792 7097TIP3 OH277864 2.772 2.465 12.449 0.6119 0.4450 0.3813 7097TIP3 H177865 2.792 2.373 12.433 0.0483 0.0058 2.0906 7097TIP3 H277866 2.856 2.503 12.475 0.6811 0.2327 0.4716 7098TIP3 OH277867 7.352 4.816 10.585 0.4696 -0.1052 -0.1208 7098TIP3 H177868 7.423 4.764 10.548 -0.0290 0.1802 -1.5441 7098TIP3 H277869 7.311 4.758 10.649 1.6414 -0.4555 0.3418 7099TIP3 OH277870 3.591 9.715 8.692 0.1425 -0.5410 -0.5503 7099TIP3 H177871 3.499 9.731 8.712 0.0904 -0.8444 -0.5355 7099TIP3 H277872 3.608 9.767 8.614 0.0290 -0.2810 -0.4049 7100TIP3 OH277873 1.905 0.780 11.865 -0.1714 -0.3783 -0.1598 7100TIP3 H177874 1.917 0.789 11.770 1.9826 -2.7055 -0.2246 7100TIP3 H277875 1.878 0.689 11.877 -1.8185 0.2639 1.4076 7101TIP3 OH277876 6.689 3.475 13.305 0.2829 0.4705 -0.0056 7101TIP3 H177877 6.632 3.399 13.289 1.1476 -0.0269 -0.8499 7101TIP3 H277878 6.630 3.542 13.340 -0.5603 -0.4836 0.4631 7102TIP3 OH277879 1.772 2.758 10.484 -0.1221 0.1351 0.9039 7102TIP3 H177880 1.779 2.676 10.435 -0.3249 0.4742 0.2856 7102TIP3 H277881 1.763 2.825 10.416 0.3573 0.7015 1.3944 7103TIP3 OH277882 7.506 9.787 9.869 -0.1765 -1.0638 -0.1714 7103TIP3 H177883 7.419 9.768 9.903 -0.3892 -0.5442 -0.4240 7103TIP3 H277884 7.562 9.720 9.908 -0.4560 -0.6162 1.0499 7104TIP3 OH277885 3.423 9.887 10.818 -0.2571 0.6829 -0.4498 7104TIP3 H177886 3.400 9.816 10.879 -2.6378 2.2943 0.6961 7104TIP3 H277887 3.433 9.964 10.874 0.1132 1.6903 -1.8512 7105TIP3 OH277888 6.377 2.866 10.266 0.1827 -0.2766 -0.4707 7105TIP3 H177889 6.399 2.891 10.355 -2.2503 -0.1731 0.1714 7105TIP3 H277890 6.297 2.914 10.246 -1.3990 -3.0440 -1.3388 7106TIP3 OH277891 2.585 9.271 12.013 -0.2873 -0.9875 -0.2095 7106TIP3 H177892 2.673 9.248 12.043 -0.4799 0.3979 1.5849 7106TIP3 H277893 2.529 9.259 12.090 -1.5616 -1.1360 -1.1225 7107TIP3 OH277894 4.812 3.686 9.313 0.1876 -0.5887 -0.3037 7107TIP3 H177895 4.798 3.727 9.228 -1.2773 -0.8565 -0.2140 7107TIP3 H277896 4.759 3.606 9.310 -0.7567 -0.0510 1.2546 7108TIP3 OH277897 3.696 0.628 10.123 0.0239 -0.0642 -0.1038 7108TIP3 H177898 3.714 0.722 10.120 -0.9652 0.1652 0.5148 7108TIP3 H277899 3.782 0.587 10.118 0.4619 0.8672 -0.5040 7109TIP3 OH277900 0.084 1.791 1.634 -0.2108 0.4012 -0.1682 7109TIP3 H177901 0.027 1.833 1.570 -0.6975 0.1301 0.0847 7109TIP3 H277902 0.151 1.857 1.653 -0.5393 0.7859 -0.3302 7110TIP3 OH277903 1.026 5.453 12.234 -0.3255 -0.0981 -0.4826 7110TIP3 H177904 1.097 5.390 12.246 0.5217 0.3093 -2.8041 7110TIP3 H277905 0.982 5.424 12.154 0.5440 2.6164 -2.0578 7111TIP3 OH277906 2.230 10.845 10.987 0.3607 0.2371 -0.0091 7111TIP3 H177907 2.248 10.799 11.069 0.8876 0.0589 -0.2188 7111TIP3 H277908 2.149 10.806 10.954 -0.0959 0.6076 0.6382 7112TIP3 OH277909 1.714 4.931 12.978 0.4005 -0.1958 0.0053 7112TIP3 H177910 1.781 4.880 12.932 0.6880 -1.3066 1.5932 7112TIP3 H277911 1.638 4.872 12.982 0.1897 0.1016 0.4418 7113TIP3 OH277912 2.411 8.760 10.607 -0.1817 -0.4618 0.9368 7113TIP3 H177913 2.484 8.822 10.597 -0.1001 -0.3867 1.9216 7113TIP3 H277914 2.438 8.682 10.558 -0.8361 0.6947 -1.4572 7114TIP3 OH277915 2.496 11.120 12.985 0.3054 0.5969 0.0921 7114TIP3 H177916 2.488 11.169 13.067 -1.1003 -1.0876 1.0116 7114TIP3 H277917 2.569 11.060 12.999 0.3512 0.6158 -0.0605 7115TIP3 OH277918 4.402 0.894 11.119 -0.3419 0.2018 0.1993 7115TIP3 H177919 4.415 0.986 11.142 -0.2725 0.6992 -1.6645 7115TIP3 H277920 4.489 0.864 11.094 -0.5910 -0.0076 -0.4207 7116TIP3 OH277921 3.588 10.240 10.254 -0.2260 -1.1066 -0.6787 7116TIP3 H177922 3.650 10.311 10.239 -0.9522 -0.7124 -1.9879 7116TIP3 H277923 3.537 10.269 10.329 -0.0712 -0.5442 -0.7827 7117TIP3 OH277924 2.433 0.962 9.307 0.0256 0.0099 -0.0421 7117TIP3 H177925 2.444 1.034 9.245 0.9626 -0.6206 -0.6274 7117TIP3 H277926 2.480 0.991 9.385 -0.3196 0.3861 0.0304 7118TIP3 OH277927 8.059 7.478 0.976 0.2200 -0.3539 0.2494 7118TIP3 H177928 8.069 7.393 0.932 0.1429 0.0670 -0.5932 7118TIP3 H277929 8.052 7.541 0.905 -0.1132 0.3205 0.8720 7119TIP3 OH277930 3.105 0.445 1.986 0.2258 0.6788 -0.6500 7119TIP3 H177931 3.114 0.359 1.944 -0.3494 0.4054 -0.2093 7119TIP3 H277932 3.036 0.434 2.050 1.9998 0.7131 1.3784 7120TIP3 OH277933 6.349 1.313 0.258 0.1706 -0.9053 0.3694 7120TIP3 H177934 6.321 1.400 0.228 1.3860 -0.4441 0.5072 7120TIP3 H277935 6.427 1.293 0.206 2.3231 -0.1112 3.0210 7121TIP3 OH277936 10.938 7.620 10.605 -0.4113 0.0098 0.1400 7121TIP3 H177937 10.901 7.534 10.622 0.4891 -0.3147 0.5560 7121TIP3 H277938 10.934 7.630 10.510 2.2695 -1.8474 -0.2815 7122TIP3 OH277939 11.316 11.392 9.898 0.3156 -0.0804 0.2008 7122TIP3 H177940 11.228 11.382 9.861 0.4904 -3.0023 0.3560 7122TIP3 H277941 11.301 11.414 9.989 -0.3605 -1.6480 0.5087 7123TIP3 OH277942 7.524 0.579 11.747 -0.2479 -0.1215 0.8647 7123TIP3 H177943 7.459 0.611 11.809 1.9758 1.2612 2.5956 7123TIP3 H277944 7.505 0.485 11.740 -2.1490 0.1590 1.5961 7124TIP3 OH277945 4.194 0.802 9.126 -0.1415 -0.4858 0.3091 7124TIP3 H177946 4.138 0.878 9.112 1.5165 0.5603 -1.0866 7124TIP3 H277947 4.261 0.809 9.058 2.3224 -1.0604 2.5274 7125TIP3 OH277948 0.912 2.318 12.587 0.1589 0.3734 -0.0135 7125TIP3 H177949 0.903 2.331 12.681 -1.7043 -0.5807 -0.0214 7125TIP3 H277950 0.892 2.404 12.549 2.2286 1.1197 0.4610 7126TIP3 OH277951 3.552 3.492 2.553 -0.1181 -0.2759 0.0756 7126TIP3 H177952 3.519 3.581 2.560 1.2486 0.1458 1.8685 7126TIP3 H277953 3.506 3.444 2.623 -0.0000 -0.7030 -0.1318 7127TIP3 OH277954 3.124 11.109 2.635 0.5224 0.8318 -0.4968 7127TIP3 H177955 3.195 11.114 2.570 -0.6083 0.6935 -1.7991 7127TIP3 H277956 3.107 11.200 2.659 -0.2301 1.0451 -1.7611 7128TIP3 OH277957 2.567 10.760 10.966 0.0709 0.0872 0.0639 7128TIP3 H177958 2.502 10.698 10.998 -0.4177 1.3257 1.5543 7128TIP3 H277959 2.568 10.831 11.031 1.8201 0.8322 -0.7043 7129TIP3 OH277960 1.551 7.936 9.880 0.5483 -0.1744 0.8948 7129TIP3 H177961 1.523 7.974 9.797 -0.1340 1.4490 1.8164 7129TIP3 H277962 1.515 7.848 9.880 0.7018 -0.2591 -0.5846 7130TIP3 OH277963 6.267 0.170 10.773 -0.0149 -0.2290 -0.3756 7130TIP3 H177964 6.257 0.255 10.730 -0.4732 0.0339 0.2501 7130TIP3 H277965 6.305 0.191 10.859 -3.4605 -0.2464 1.3038 7131TIP3 OH277966 7.308 1.102 9.998 -0.1952 -0.8651 -0.0237 7131TIP3 H177967 7.322 1.087 10.091 -1.9410 -1.6694 0.1386 7131TIP3 H277968 7.358 1.182 9.979 1.7586 -1.7246 1.1459 7132TIP3 OH277969 1.322 3.225 10.077 -0.2142 0.4751 0.3444 7132TIP3 H177970 1.279 3.141 10.095 2.0935 -1.1246 -1.1375 7132TIP3 H277971 1.340 3.262 10.164 -0.2955 -1.0790 1.0572 7133TIP3 OH277972 5.524 11.024 9.550 0.3113 0.2101 0.0042 7133TIP3 H177973 5.461 10.954 9.531 0.7216 0.1664 -1.2185 7133TIP3 H277974 5.475 11.085 9.606 -0.4168 -0.4582 0.1202 7134TIP3 OH277975 9.116 4.758 0.607 -0.3127 0.7086 0.4703 7134TIP3 H177976 9.113 4.696 0.533 -2.7605 -0.5526 1.4780 7134TIP3 H277977 9.196 4.808 0.593 1.7456 -2.5186 -0.5802 7135TIP3 OH277978 9.823 9.690 8.688 0.5810 -0.1867 -0.3112 7135TIP3 H177979 9.763 9.710 8.617 -0.4824 0.4652 0.7316 7135TIP3 H277980 9.907 9.673 8.645 -0.3228 -1.0789 -1.7936 7136TIP3 OH277981 1.107 1.070 8.744 0.0931 0.0755 -0.4325 7136TIP3 H177982 1.100 1.041 8.653 1.8612 -0.7891 -0.3320 7136TIP3 H277983 1.050 1.011 8.793 1.8342 -1.7907 -0.5491 7137TIP3 OH277984 4.590 3.336 3.705 0.4055 0.3091 -0.4920 7137TIP3 H177985 4.679 3.336 3.669 0.6950 -3.3460 -0.1454 7137TIP3 H277986 4.533 3.341 3.628 0.9697 -0.8805 -1.0136 7138TIP3 OH277987 6.742 6.003 10.454 -0.1334 -0.5345 -0.1133 7138TIP3 H177988 6.662 5.966 10.491 -0.1275 -0.6682 -0.2360 7138TIP3 H277989 6.712 6.067 10.390 -0.1468 -0.0346 0.3833 7139TIP3 OH277990 7.966 1.632 10.812 0.4927 -0.3538 0.2545 7139TIP3 H177991 7.883 1.608 10.855 1.0347 0.0700 1.5924 7139TIP3 H277992 7.977 1.725 10.830 1.2959 -0.4185 0.1418 7140TIP3 OH277993 0.531 7.509 8.816 -0.0256 -0.9508 0.3044 7140TIP3 H177994 0.455 7.566 8.825 -0.0683 -0.0112 -3.7728 7140TIP3 H277995 0.497 7.421 8.828 -1.7971 -0.5308 -1.1568 7141TIP3 OH277996 4.089 8.881 9.767 -0.3412 -0.1887 -0.3383 7141TIP3 H177997 4.097 8.798 9.815 0.5069 0.2884 0.3624 7141TIP3 H277998 4.128 8.862 9.682 -0.3891 -0.5807 -0.2775 7142TIP3 OH277999 4.482 11.226 13.444 0.0686 -0.6077 0.6493 7142TIP3 H178000 4.565 11.233 13.396 -0.8326 0.3030 -0.8341 7142TIP3 H278001 4.417 11.264 13.385 -1.2593 -0.4039 2.2001 7143TIP3 OH278002 8.954 10.721 10.720 -0.2313 -0.3652 0.1078 7143TIP3 H178003 8.931 10.699 10.630 -1.3324 0.8772 0.0744 7143TIP3 H278004 9.046 10.694 10.728 -0.2927 -1.0318 -1.1902 7144TIP3 OH278005 2.872 10.018 11.046 0.2985 0.2441 -0.1507 7144TIP3 H178006 2.842 9.984 10.962 1.9678 -0.5698 -0.4403 7144TIP3 H278007 2.894 10.110 11.028 2.3814 -0.3864 -1.0937 7145TIP3 OH278008 2.869 2.996 12.016 -0.6591 -0.1717 0.5358 7145TIP3 H178009 2.804 3.060 12.042 -0.4122 -0.0179 0.7772 7145TIP3 H278010 2.818 2.918 11.991 -0.8732 -0.6335 2.3183 7146TIP3 OH278011 6.937 5.898 9.263 -0.9581 -0.1431 0.3267 7146TIP3 H178012 6.849 5.884 9.299 -1.0992 0.5293 0.2531 7146TIP3 H278013 6.970 5.809 9.247 -1.6484 -0.4043 0.2914 7147TIP3 OH278014 1.158 4.287 9.721 -0.2959 0.1505 1.0071 7147TIP3 H178015 1.082 4.318 9.768 -1.8944 -0.1342 -1.2134 7147TIP3 H278016 1.146 4.320 9.632 1.6384 -0.8030 0.3281 7148TIP3 OH278017 1.343 9.115 13.526 -0.6194 0.8490 0.1135 7148TIP3 H178018 1.402 9.047 13.494 -0.3026 0.7216 0.9358 7148TIP3 H278019 1.369 9.127 13.618 -1.5892 1.0890 0.3644 7149TIP3 OH278020 3.660 3.491 13.339 0.0467 0.1161 0.1943 7149TIP3 H178021 3.623 3.477 13.253 -0.8424 1.9380 0.2383 7149TIP3 H278022 3.617 3.571 13.372 0.7698 -0.2058 2.0770 7150TIP3 OH278023 3.712 7.990 8.916 -0.1924 0.1303 0.3194 7150TIP3 H178024 3.747 8.039 8.990 -0.6770 -1.6821 1.8495 7150TIP3 H278025 3.653 8.051 8.872 -0.6853 0.9778 2.0677 7151TIP3 OH278026 9.359 5.415 9.981 0.3819 -0.5302 -0.5387 7151TIP3 H178027 9.303 5.340 9.963 0.6407 -1.0488 0.6804 7151TIP3 H278028 9.302 5.476 10.028 0.8435 -1.1372 0.8676 7152TIP3 OH278029 0.988 7.078 12.792 0.3544 -0.0649 0.6184 7152TIP3 H178030 0.956 7.010 12.732 -0.6038 1.1048 -0.2339 7152TIP3 H278031 0.935 7.066 12.871 0.6846 -0.7523 0.7473 7153TIP3 OH278032 5.837 8.147 1.514 -0.0949 -0.4377 0.1016 7153TIP3 H178033 5.765 8.133 1.576 0.1743 -0.8847 0.3114 7153TIP3 H278034 5.916 8.121 1.562 0.0552 -1.3560 -0.6191 7154TIP3 OH278035 2.544 10.746 8.504 -0.3699 -0.1298 0.0620 7154TIP3 H178036 2.491 10.687 8.451 1.1829 1.2102 -3.2461 7154TIP3 H278037 2.634 10.720 8.488 0.2228 1.1944 0.9975 7155TIP3 OH278038 5.356 8.446 0.824 0.5565 -0.4018 0.1739 7155TIP3 H178039 5.278 8.392 0.831 1.4349 -1.8300 -0.5638 7155TIP3 H278040 5.349 8.488 0.738 0.5180 -0.4055 0.1755 7156TIP3 OH278041 10.826 8.511 8.373 -0.1977 0.1908 0.0744 7156TIP3 H178042 10.887 8.570 8.328 -1.2690 1.3022 0.0189 7156TIP3 H278043 10.881 8.440 8.405 1.2585 1.5030 0.6250 7157TIP3 OH278044 10.858 4.075 10.038 0.3619 0.1276 0.6262 7157TIP3 H178045 10.902 3.999 10.075 -2.3871 -1.9470 0.0004 7157TIP3 H278046 10.894 4.084 9.950 -0.9856 -2.1270 -0.2298 7158TIP3 OH278047 1.294 8.449 13.294 0.4346 0.2038 0.0252 7158TIP3 H178048 1.214 8.481 13.336 1.0009 0.4360 0.9588 7158TIP3 H278049 1.299 8.498 13.212 -1.1660 -0.9070 -0.7796 7159TIP3 OH278050 11.511 6.937 9.640 0.2022 0.2725 0.7750 7159TIP3 H178051 11.493 6.849 9.605 1.5647 0.8585 -1.5922 7159TIP3 H278052 11.601 6.931 9.672 0.3217 0.8130 0.5405 7160TIP3 OH278053 4.695 10.205 1.771 0.2859 0.5963 -0.3264 7160TIP3 H178054 4.773 10.174 1.817 -1.1347 -1.2074 1.0396 7160TIP3 H278055 4.694 10.155 1.689 -0.3630 -0.8090 0.4947 7161TIP3 OH278056 2.285 7.072 8.816 0.8776 -0.1179 -0.0405 7161TIP3 H178057 2.273 7.087 8.723 1.1935 -2.6620 -0.5790 7161TIP3 H278058 2.196 7.054 8.848 0.8265 0.3055 0.0577 7162TIP3 OH278059 3.626 11.571 10.121 -0.5559 -0.4666 0.3915 7162TIP3 H178060 3.692 11.635 10.095 0.4445 -1.7418 -0.3390 7162TIP3 H278061 3.677 11.493 10.144 -1.7498 -1.0566 1.1096 7163TIP3 OH278062 11.577 8.202 11.497 -0.4708 -0.1169 -0.7245 7163TIP3 H178063 11.612 8.260 11.565 2.5341 -1.0225 -1.3512 7163TIP3 H278064 11.522 8.259 11.443 0.3647 1.5764 0.1329 7164TIP3 OH278065 4.008 11.029 11.280 -0.1885 -0.3072 -0.0383 7164TIP3 H178066 4.066 11.079 11.224 -0.7120 -0.5975 -0.8537 7164TIP3 H278067 4.058 10.949 11.300 -0.8810 -1.3031 -2.0550 7165TIP3 OH278068 3.174 6.771 1.230 0.0424 0.1347 -0.0929 7165TIP3 H178069 3.102 6.820 1.268 0.0091 -1.1892 1.6901 7165TIP3 H278070 3.229 6.837 1.188 -1.1220 1.4024 0.3168 7166TIP3 OH278071 5.031 10.936 13.162 -0.4421 0.2800 -0.0472 7166TIP3 H178072 5.106 10.994 13.146 0.2605 -0.1488 1.4817 7166TIP3 H278073 5.040 10.867 13.096 0.8488 -0.0583 0.4496 7167TIP3 OH278074 9.362 0.552 10.189 -0.4738 0.2596 0.0372 7167TIP3 H178075 9.391 0.598 10.110 0.5555 0.2831 0.4093 7167TIP3 H278076 9.284 0.600 10.218 -0.7159 0.3945 -0.8276 7168TIP3 OH278077 0.386 5.780 13.495 -0.0753 -0.1088 0.2613 7168TIP3 H178078 0.435 5.829 13.561 0.4645 -0.4802 0.1442 7168TIP3 H278079 0.452 5.757 13.429 -0.6113 0.3101 -0.4399 7169TIP3 OH278080 11.310 3.523 0.803 -0.5008 0.0034 0.0301 7169TIP3 H178081 11.260 3.597 0.770 -1.4092 -1.4926 -2.1845 7169TIP3 H278082 11.248 3.475 0.858 -0.6799 -0.3807 -0.4966 7170TIP3 OH278083 0.102 11.356 8.556 -0.6512 -0.2629 -0.1112 7170TIP3 H178084 0.035 11.293 8.583 0.1761 -1.0101 0.2686 7170TIP3 H278085 0.184 11.317 8.585 0.0872 -0.0497 -1.8048 7171TIP3 OH278086 1.318 0.555 9.287 0.2312 0.2595 -0.3080 7171TIP3 H178087 1.395 0.532 9.235 1.4675 -0.0798 1.5774 7171TIP3 H278088 1.317 0.650 9.286 -0.2439 0.2678 -1.5705 7172TIP3 OH278089 2.434 5.814 11.340 0.2161 -0.0519 0.4866 7172TIP3 H178090 2.473 5.756 11.405 -0.4854 -1.3728 -0.2324 7172TIP3 H278091 2.350 5.773 11.318 0.4525 0.3288 -1.2866 7173TIP3 OH278092 8.657 0.458 10.658 -0.3652 -0.1018 -0.1934 7173TIP3 H178093 8.682 0.536 10.609 0.8447 -0.8688 -0.8316 7173TIP3 H278094 8.623 0.398 10.592 -1.5149 -0.0475 0.3267 7174TIP3 OH278095 2.095 6.893 8.928 -0.5043 -0.0949 -0.3488 7174TIP3 H178096 2.074 6.945 8.850 0.7474 0.7967 -0.1117 7174TIP3 H278097 2.091 6.956 9.000 0.8163 -0.3538 -0.0303 7175TIP3 OH278098 0.912 4.507 11.437 -0.2562 0.2154 -0.3783 7175TIP3 H178099 0.899 4.582 11.495 2.8716 0.4965 0.1508 7175TIP3 H278100 0.930 4.433 11.496 -0.0791 -0.2026 -0.9422 7176TIP3 OH278101 6.306 8.704 11.394 0.1098 0.1348 0.6088 7176TIP3 H178102 6.277 8.618 11.424 0.3057 -0.3899 -0.6545 7176TIP3 H278103 6.288 8.763 11.467 0.3634 -1.0548 1.6493 7177TIP3 OH278104 1.835 7.318 1.217 0.1475 -0.1010 -0.0647 7177TIP3 H178105 1.931 7.320 1.222 0.1248 0.3664 0.2254 7177TIP3 H278106 1.817 7.266 1.138 0.6277 -0.6387 0.1653 7178TIP3 OH278107 7.572 3.143 10.313 0.2104 -0.2104 -0.0159 7178TIP3 H178108 7.523 3.108 10.387 -1.2987 0.4664 -0.6558 7178TIP3 H278109 7.607 3.226 10.344 -0.8825 0.3377 -0.2035 7179TIP3 OH278110 8.745 8.707 1.630 -0.5465 0.5923 -0.2742 7179TIP3 H178111 8.658 8.745 1.646 -0.8013 0.8417 -2.0453 7179TIP3 H278112 8.802 8.782 1.617 -0.1973 0.4176 0.2578 7180TIP3 OH278113 11.133 6.956 8.436 0.2093 0.3255 -0.2511 7180TIP3 H178114 11.099 6.883 8.487 0.1260 0.3723 -0.2404 7180TIP3 H278115 11.228 6.947 8.443 0.2284 -0.7167 -1.5673 7181TIP3 OH278116 3.583 8.848 8.509 -0.2278 -0.5052 -0.4031 7181TIP3 H178117 3.652 8.872 8.447 -1.6517 0.7152 -1.5816 7181TIP3 H278118 3.606 8.892 8.590 0.2105 0.1569 -0.8832 7182TIP3 OH278119 3.157 0.102 11.921 -0.6406 -0.3619 0.1426 7182TIP3 H178120 3.143 0.191 11.889 -0.9978 -0.4247 0.1190 7182TIP3 H278121 3.075 0.057 11.901 -0.1566 -0.9269 -0.6239 7183TIP3 OH278122 5.803 10.125 10.330 0.5268 0.5120 0.0056 7183TIP3 H178123 5.832 10.071 10.256 1.6291 1.9476 -0.6389 7183TIP3 H278124 5.801 10.214 10.296 0.2676 1.0996 1.4870 7184TIP3 OH278125 7.076 6.779 3.569 -0.8555 0.4484 0.1500 7184TIP3 H178126 7.042 6.821 3.648 -0.8015 1.1432 -0.1835 7184TIP3 H278127 7.171 6.792 3.574 -0.6233 -1.1912 0.9099 7185TIP3 OH278128 1.491 8.337 12.156 0.3781 0.3725 -0.5534 7185TIP3 H178129 1.529 8.300 12.076 1.1351 -0.8613 0.3355 7185TIP3 H278130 1.463 8.425 12.130 -3.1153 -1.2677 -3.2523 7186TIP3 OH278131 4.627 8.720 12.345 0.2673 -0.9535 -0.4429 7186TIP3 H178132 4.597 8.811 12.337 2.3645 -0.1084 0.5561 7186TIP3 H278133 4.633 8.689 12.255 -0.9335 -0.2852 -0.7799 7187TIP3 OH278134 1.793 10.454 13.422 -0.2746 0.0518 0.2143 7187TIP3 H178135 1.834 10.496 13.346 -1.6308 3.0717 0.9968 7187TIP3 H278136 1.803 10.360 13.406 2.2223 0.5774 -2.1340 7188TIP3 OH278137 10.437 0.686 12.412 0.7388 0.3192 -0.0189 7188TIP3 H178138 10.432 0.682 12.317 -1.5765 0.2718 0.0300 7188TIP3 H278139 10.369 0.749 12.437 0.8125 -0.2001 1.6134 7189TIP3 OH278140 1.380 4.362 11.966 -0.1722 -0.6467 0.1407 7189TIP3 H178141 1.405 4.292 11.906 1.9158 0.1277 0.0167 7189TIP3 H278142 1.343 4.317 12.042 -1.4608 -1.7077 -1.0765 7190TIP3 OH278143 0.501 4.594 10.610 -0.0900 0.4575 -0.1022 7190TIP3 H178144 0.511 4.505 10.645 0.2698 0.3821 -0.3954 7190TIP3 H278145 0.407 4.605 10.601 -0.1040 -0.2422 -0.9499 7191TIP3 OH278146 5.961 3.369 0.818 -0.5755 0.4042 -0.0414 7191TIP3 H178147 5.868 3.345 0.824 -0.9994 1.8990 -0.4274 7191TIP3 H278148 5.981 3.409 0.903 -0.2394 -0.0226 0.0855 7192TIP3 OH278149 11.058 2.394 11.488 0.2133 0.2508 -0.0491 7192TIP3 H178150 11.084 2.333 11.418 -0.3108 0.0174 -0.0506 7192TIP3 H278151 11.118 2.375 11.560 -1.1969 -1.7400 0.7162 7193TIP3 OH278152 2.794 8.531 8.686 -0.4072 -0.3096 -0.6071 7193TIP3 H178153 2.793 8.438 8.708 1.6424 0.1515 1.8925 7193TIP3 H278154 2.703 8.560 8.699 -1.0577 -1.9109 -1.3587 7194TIP3 OH278155 11.172 7.461 9.598 0.2415 0.2142 0.0028 7194TIP3 H178156 11.176 7.553 9.569 0.4591 -0.1197 -1.0787 7194TIP3 H278157 11.207 7.412 9.524 0.1222 -0.7490 0.5794 7195TIP3 OH278158 8.893 10.622 12.944 0.0230 -0.7323 0.3941 7195TIP3 H178159 8.887 10.634 12.850 -0.7000 0.0097 0.5345 7195TIP3 H278160 8.971 10.671 12.970 -0.7809 0.5550 0.4276 7196TIP3 OH278161 10.778 3.575 11.441 0.2792 -0.3337 -0.5045 7196TIP3 H178162 10.870 3.575 11.416 0.8110 -1.0827 1.2722 7196TIP3 H278163 10.761 3.487 11.474 -0.3282 0.4651 1.5363 7197TIP3 OH278164 8.836 8.621 9.431 -0.4458 -0.0463 -0.0653 7197TIP3 H178165 8.818 8.542 9.380 -0.3066 1.1781 -2.1562 7197TIP3 H278166 8.922 8.650 9.400 0.0771 0.2516 1.5860 7198TIP3 OH278167 5.382 0.261 9.632 -0.4302 -0.2157 -0.3802 7198TIP3 H178168 5.362 0.226 9.718 1.1559 -0.4601 -0.0783 7198TIP3 H278169 5.379 0.356 9.643 -0.2928 -0.2472 -0.0660 7199TIP3 OH278170 4.384 10.734 8.355 0.4344 -0.3378 -0.0849 7199TIP3 H178171 4.471 10.703 8.382 -1.0382 -2.0139 3.4777 7199TIP3 H278172 4.347 10.661 8.305 0.9003 0.2590 -1.3450 7200TIP3 OH278173 11.010 9.979 1.113 0.0542 -0.1171 -0.7589 7200TIP3 H178174 10.967 10.058 1.079 -1.2782 0.6697 2.3551 7200TIP3 H278175 11.103 10.001 1.112 -0.1366 0.7654 -1.5909 7201TIP3 OH278176 9.557 8.821 13.581 -0.4267 -0.3560 -0.1495 7201TIP3 H178177 9.643 8.778 13.589 0.6650 1.7252 -0.1052 7201TIP3 H278178 9.561 8.894 13.643 -1.7673 0.4947 -1.0238 7202TIP3 OH278179 7.312 9.302 10.437 -0.1237 -0.3383 0.5353 7202TIP3 H178180 7.222 9.285 10.407 -0.2860 0.6471 0.4371 7202TIP3 H278181 7.315 9.396 10.452 1.2653 -0.1449 -0.6679 7203TIP3 OH278182 3.505 8.660 10.998 0.2466 0.5934 0.6061 7203TIP3 H178183 3.596 8.678 10.976 0.5090 0.8008 1.7622 7203TIP3 H278184 3.456 8.732 10.960 0.7590 1.3245 1.2854 7204TIP3 OH278185 6.470 9.069 12.922 0.4651 -0.6018 0.1809 7204TIP3 H178186 6.393 9.123 12.905 1.6730 1.0235 -0.3765 7204TIP3 H278187 6.486 9.022 12.840 -0.0605 -1.1633 0.3858 7205TIP3 OH278188 0.373 9.154 12.519 0.4172 0.7874 0.3875 7205TIP3 H178189 0.333 9.092 12.580 -1.8680 1.0780 -0.7263 7205TIP3 H278190 0.402 9.101 12.445 1.9734 0.6201 1.0576 7206TIP3 OH278191 6.241 9.429 13.291 0.0091 1.1880 -0.3667 7206TIP3 H178192 6.197 9.356 13.249 -0.2130 1.6741 -1.0065 7206TIP3 H278193 6.319 9.444 13.238 0.3354 1.0703 0.0770 7207TIP3 OH278194 2.692 10.089 9.488 -0.6800 0.2253 0.4714 7207TIP3 H178195 2.615 10.070 9.434 0.4693 0.8308 -1.4411 7207TIP3 H278196 2.689 10.183 9.501 -0.3466 0.2237 0.5597 7208TIP3 OH278197 3.724 10.100 3.559 -0.2843 -0.3192 0.1623 7208TIP3 H178198 3.812 10.062 3.555 -0.3276 -0.3727 -0.2961 7208TIP3 H278199 3.735 10.180 3.611 -0.0362 -0.5117 0.4114 7209TIP3 OH278200 6.774 1.676 9.566 0.4011 -0.5544 -0.2774 7209TIP3 H178201 6.782 1.726 9.485 -2.5288 -1.2422 -1.1406 7209TIP3 H278202 6.782 1.741 9.635 2.7613 0.0777 -1.0568 7210TIP3 OH278203 2.556 8.126 11.215 -0.2524 -0.3390 0.0258 7210TIP3 H178204 2.631 8.094 11.264 -0.1293 0.6841 0.5311 7210TIP3 H278205 2.591 8.147 11.128 0.2818 1.0371 0.5461 7211TIP3 OH278206 7.620 10.827 9.738 0.3604 -0.1108 -0.3642 7211TIP3 H178207 7.697 10.796 9.786 0.4097 -1.9209 -1.5294 7211TIP3 H278208 7.584 10.749 9.696 -2.5853 0.5028 0.7171 7212TIP3 OH278209 6.588 10.361 3.176 0.2963 0.2400 0.4102 7212TIP3 H178210 6.548 10.360 3.089 0.4859 -1.5442 0.3114 7212TIP3 H278211 6.655 10.429 3.171 0.5542 -0.0976 -0.9529 7213TIP3 OH278212 9.692 7.779 9.280 -0.4180 -0.0512 0.1602 7213TIP3 H178213 9.778 7.811 9.253 -0.9764 0.7460 -0.7577 7213TIP3 H278214 9.708 7.733 9.362 0.5016 2.3738 1.4677 7214TIP3 OH278215 1.798 2.196 8.994 -0.1877 0.5949 0.2688 7214TIP3 H178216 1.708 2.222 8.974 -0.6688 -1.4348 -0.4623 7214TIP3 H278217 1.812 2.115 8.944 1.6273 0.1944 1.3138 7215TIP3 OH278218 8.683 5.311 11.525 -0.0459 -0.4730 0.5255 7215TIP3 H178219 8.741 5.262 11.584 0.4653 -0.1107 0.3285 7215TIP3 H278220 8.595 5.297 11.561 -0.0162 -2.1933 0.0049 7216TIP3 OH278221 7.485 2.870 11.317 -0.2601 0.5669 0.1375 7216TIP3 H178222 7.480 2.879 11.412 -0.8577 2.0414 -0.0024 7216TIP3 H278223 7.571 2.904 11.294 0.3098 -0.7547 0.2168 7217TIP3 OH278224 3.632 9.563 3.973 0.0928 0.3135 0.0840 7217TIP3 H178225 3.654 9.478 4.011 1.6751 0.8230 0.3628 7217TIP3 H278226 3.591 9.541 3.889 1.0051 -0.7344 -0.1218 7218TIP3 OH278227 11.579 7.776 12.822 -0.2786 -0.2203 -0.1870 7218TIP3 H178228 11.585 7.682 12.806 0.6468 -0.0850 -0.7545 7218TIP3 H278229 11.621 7.789 12.907 -1.5187 -0.4565 0.4771 7219TIP3 OH278230 1.589 8.718 9.060 -0.0422 -0.5562 0.1699 7219TIP3 H178231 1.584 8.690 8.969 -0.6910 -0.6565 0.2306 7219TIP3 H278232 1.617 8.809 9.056 -0.2796 -0.4948 -0.1404 7220TIP3 OH278233 3.264 0.732 11.991 0.2323 -0.0337 -0.4636 7220TIP3 H178234 3.188 0.682 11.960 -0.3386 0.0986 0.6989 7220TIP3 H278235 3.252 0.819 11.953 0.0049 -0.1150 -0.5821 7221TIP3 OH278236 9.152 5.685 11.773 -0.8016 -0.1086 0.4703 7221TIP3 H178237 9.111 5.770 11.787 0.3037 0.6415 -0.6521 7221TIP3 H278238 9.149 5.672 11.678 1.3273 -0.0908 0.3407 7222TIP3 OH278239 10.137 9.906 3.199 0.3284 0.3766 0.1161 7222TIP3 H178240 10.043 9.919 3.212 -0.0125 -1.4977 -0.1585 7222TIP3 H278241 10.175 9.915 3.286 -0.4912 -1.4349 0.7117 7223TIP3 OH278242 6.837 7.708 10.541 0.5934 0.0616 0.1617 7223TIP3 H178243 6.855 7.653 10.465 2.3342 1.2371 -0.3266 7223TIP3 H278244 6.808 7.792 10.504 1.8263 0.7728 0.7396 7224TIP3 OH278245 10.383 8.190 9.500 0.4213 0.2570 0.1753 7224TIP3 H178246 10.397 8.165 9.409 0.1509 -0.2947 0.2840 7224TIP3 H278247 10.467 8.169 9.543 0.6387 0.7653 0.0026 7225TIP3 OH278248 4.811 8.087 10.519 0.5536 0.5313 -0.0773 7225TIP3 H178249 4.749 8.140 10.469 1.0134 3.3937 2.1370 7225TIP3 H278250 4.894 8.098 10.472 0.3046 0.3588 -0.5695 7226TIP3 OH278251 4.116 5.108 10.281 0.8019 -0.3137 -0.0978 7226TIP3 H178252 4.154 5.128 10.366 1.0521 0.0022 -0.2844 7226TIP3 H278253 4.022 5.101 10.298 0.9120 -0.9106 0.3266 7227TIP3 OH278254 3.652 1.520 10.094 -0.1699 0.2008 0.4489 7227TIP3 H178255 3.642 1.587 10.026 1.5184 2.6986 2.4613 7227TIP3 H278256 3.730 1.470 10.067 0.9590 1.6716 0.8211 7228TIP3 OH278257 0.892 0.688 11.832 -0.2082 0.5749 -0.1427 7228TIP3 H178258 0.877 0.744 11.755 -0.9624 0.4662 -0.0799 7228TIP3 H278259 0.960 0.627 11.804 -0.0490 0.9211 -0.5255 7229TIP3 OH278260 5.057 9.703 8.348 -0.5919 0.0540 0.0891 7229TIP3 H178261 4.975 9.715 8.395 -1.1118 0.6621 -0.9460 7229TIP3 H278262 5.046 9.751 8.266 0.6606 -0.1527 -0.2330 7230TIP3 OH278263 5.067 2.512 11.252 -0.5495 0.5052 -0.3951 7230TIP3 H178264 5.040 2.602 11.270 1.8223 1.1673 0.1764 7230TIP3 H278265 5.088 2.511 11.159 3.5154 1.8512 0.3179 7231TIP3 OH278266 2.458 1.387 12.465 0.1635 -0.2535 0.7338 7231TIP3 H178267 2.435 1.336 12.387 3.2013 0.2151 -0.5923 7231TIP3 H278268 2.484 1.322 12.530 -3.6692 -0.7482 2.0275 7232TIP3 OH278269 2.056 9.193 11.059 0.2188 0.1638 -0.5004 7232TIP3 H178270 2.005 9.150 11.127 1.3964 -1.9584 -0.8829 7232TIP3 H278271 2.117 9.249 11.107 -0.2293 0.1479 0.0973 7233TIP3 OH278272 0.876 4.705 12.437 0.8136 0.5565 0.0570 7233TIP3 H178273 0.915 4.735 12.355 -0.9519 0.7289 -0.7641 7233TIP3 H278274 0.924 4.624 12.458 1.8255 0.9420 -0.7037 7234TIP3 OH278275 3.166 4.436 11.981 0.0688 0.0126 -0.4243 7234TIP3 H178276 3.261 4.436 11.970 0.2912 1.5994 1.1600 7234TIP3 H278277 3.134 4.388 11.904 2.1534 -1.1809 -0.6460 7235TIP3 OH278278 7.016 11.463 11.616 -0.0687 -0.0585 -0.0180 7235TIP3 H178279 7.110 11.460 11.632 -0.1939 -0.6856 0.6414 7235TIP3 H278280 6.976 11.458 11.704 -0.6978 2.6733 -0.0524 7236TIP3 OH278281 9.186 0.589 9.168 0.0239 0.1015 -0.5697 7236TIP3 H178282 9.172 0.552 9.081 -3.7044 -3.1542 1.1050 7236TIP3 H278283 9.106 0.638 9.187 0.9692 1.1894 0.8689 7237TIP3 OH278284 2.054 1.984 3.268 -0.2073 0.8228 0.4791 7237TIP3 H178285 2.024 2.035 3.193 0.0477 0.2336 -0.0373 7237TIP3 H278286 2.003 2.017 3.342 -0.3138 1.5507 0.0845 7238TIP3 OH278287 10.163 3.320 11.035 0.2078 0.0373 -0.2163 7238TIP3 H178288 10.153 3.225 11.027 -0.7011 0.1072 -0.0269 7238TIP3 H278289 10.085 3.356 10.993 1.2150 0.7585 -1.5433 7239TIP3 OH278290 8.849 10.144 1.986 -0.7475 -0.4771 0.6556 7239TIP3 H178291 8.812 10.198 2.055 -1.0147 0.0512 0.1096 7239TIP3 H278292 8.789 10.070 1.979 -0.0464 -1.1931 1.8269 7240TIP3 OH278293 4.099 6.498 4.401 -0.2434 -0.0844 0.1301 7240TIP3 H178294 4.061 6.459 4.480 0.3728 0.0765 0.5161 7240TIP3 H278295 4.074 6.438 4.331 1.4877 -1.7794 0.8448 7241TIP3 OH278296 7.538 8.969 8.687 -0.1780 -0.1078 0.0566 7241TIP3 H178297 7.624 8.949 8.724 0.3753 -1.0579 -1.6327 7241TIP3 H278298 7.493 8.884 8.686 -0.7528 0.1966 -0.0235 7242TIP3 OH278299 4.926 11.398 10.412 0.4102 0.0188 -0.6914 7242TIP3 H178300 4.974 11.404 10.330 3.6418 2.0791 1.1308 7242TIP3 H278301 4.994 11.404 10.480 -2.1673 -0.5364 2.1597 7243TIP3 OH278302 4.566 8.222 13.282 0.2847 0.3478 -0.1864 7243TIP3 H178303 4.603 8.252 13.365 -0.3366 -0.2515 0.3204 7243TIP3 H278304 4.616 8.143 13.261 1.6717 1.4670 -1.3345 7244TIP3 OH278305 7.109 8.982 1.557 -0.2360 -0.3944 0.6416 7244TIP3 H178306 7.169 9.049 1.525 -1.9743 0.6088 -0.7102 7244TIP3 H278307 7.131 8.904 1.506 -0.1314 -0.0049 0.0796 7245TIP3 OH278308 9.604 9.885 3.640 0.7657 0.5728 0.1641 7245TIP3 H178309 9.645 9.965 3.607 0.6203 0.5504 -0.0700 7245TIP3 H278310 9.575 9.839 3.562 0.6787 0.3811 0.3088 7246TIP3 OH278311 1.830 0.073 13.323 0.6273 0.4155 0.0029 7246TIP3 H178312 1.797 0.097 13.409 -4.3746 -0.0523 -1.4576 7246TIP3 H278313 1.854 -0.020 13.332 -2.5759 -0.4825 0.4057 7247TIP3 OH278314 11.531 2.517 3.730 0.1846 -0.0039 0.0573 7247TIP3 H178315 11.572 2.450 3.786 1.2097 0.3236 -0.2791 7247TIP3 H278316 11.604 2.571 3.700 -0.5602 0.8987 -0.1790 7248TIP3 OH278317 5.828 10.487 9.069 -0.1368 0.1531 -0.5280 7248TIP3 H178318 5.837 10.581 9.052 -0.9066 0.4336 0.4986 7248TIP3 H278319 5.751 10.461 9.019 0.9952 -0.3036 -2.1024 7249TIP3 OH278320 1.788 0.994 12.055 0.1839 0.0990 0.3460 7249TIP3 H178321 1.755 1.056 11.988 -0.1078 -0.5444 -0.1167 7249TIP3 H278322 1.824 0.921 12.004 0.3793 -0.1869 0.8932 7250TIP3 OH278323 9.665 3.531 4.137 -1.0189 -0.1722 0.5186 7250TIP3 H178324 9.626 3.449 4.108 -0.2737 -0.8227 1.3160 7250TIP3 H278325 9.595 3.596 4.126 -1.2803 -0.6750 -1.1650 7251TIP3 OH278326 9.132 7.036 12.438 0.1242 -0.0005 -0.1673 7251TIP3 H178327 9.218 6.994 12.441 1.5311 2.4218 -2.1885 7251TIP3 H278328 9.094 7.020 12.524 3.2971 0.1412 1.4065 7252TIP3 OH278329 3.964 3.515 3.003 0.0034 0.5966 -0.1771 7252TIP3 H178330 3.884 3.523 2.951 -1.4985 0.1080 1.9569 7252TIP3 H278331 3.953 3.578 3.075 1.3703 0.2490 0.3793 7253TIP3 OH278332 4.072 7.742 9.954 -0.3477 -0.2249 -0.1745 7253TIP3 H178333 4.146 7.747 10.015 0.6009 -2.0269 -1.0739 7253TIP3 H278334 3.995 7.757 10.008 0.6034 0.7029 0.9895 7254TIP3 OH278335 8.344 6.185 11.804 0.5322 0.5992 -0.1861 7254TIP3 H178336 8.427 6.143 11.827 -0.2811 -0.6005 0.6644 7254TIP3 H278337 8.313 6.137 11.728 -0.1967 -0.0988 0.5338 7255TIP3 OH278338 3.363 9.260 10.288 -0.2914 -0.4756 0.1573 7255TIP3 H178339 3.447 9.258 10.334 -1.0935 0.3465 1.7279 7255TIP3 H278340 3.364 9.182 10.233 1.0413 -1.0678 0.9760 7256TIP3 OH278341 9.112 5.706 12.961 0.5264 0.1435 -0.2829 7256TIP3 H178342 9.086 5.789 13.002 0.5590 -0.2727 0.5824 7256TIP3 H278343 9.135 5.649 13.034 1.7102 -0.2315 -0.9187 7257TIP3 OH278344 8.245 4.049 1.000 -0.8635 1.1275 -0.0171 7257TIP3 H178345 8.275 3.980 1.059 0.2827 0.8204 -0.9292 7257TIP3 H278346 8.168 4.086 1.043 -1.2837 -0.4758 0.6608 7258TIP3 OH278347 2.452 0.560 1.059 0.1274 -0.5428 0.4229 7258TIP3 H178348 2.525 0.513 1.100 0.4719 -1.4431 -1.1260 7258TIP3 H278349 2.488 0.646 1.038 0.5119 -0.7163 0.3562 7259TIP3 OH278350 11.449 7.995 10.803 -0.0399 -0.5317 -0.5684 7259TIP3 H178351 11.475 7.910 10.837 -1.7878 -1.4003 -1.3078 7259TIP3 H278352 11.439 7.982 10.709 1.0624 0.8838 -0.9252 7260TIP3 OH278353 9.430 8.804 12.003 -0.5087 0.4806 -0.9857 7260TIP3 H178354 9.336 8.821 11.999 -0.5696 1.3194 1.9943 7260TIP3 H278355 9.470 8.884 11.969 -0.9151 1.3923 0.5698 7261TIP3 OH278356 1.091 1.239 11.321 -0.7474 0.1189 0.2660 7261TIP3 H178357 1.096 1.331 11.294 -1.5259 0.8450 2.3916 7261TIP3 H278358 0.997 1.221 11.326 -0.6048 -0.5947 0.4418 7262TIP3 OH278359 8.530 8.070 9.746 0.2924 0.3094 -0.0866 7262TIP3 H178360 8.539 8.038 9.836 -0.1847 0.8635 0.1596 7262TIP3 H278361 8.613 8.114 9.728 0.4549 0.0529 0.0202 7263TIP3 OH278362 9.716 9.962 12.927 -0.1766 0.3248 -0.0150 7263TIP3 H178363 9.721 10.057 12.936 -0.5647 0.1779 2.6565 7263TIP3 H278364 9.807 9.933 12.931 -0.1574 0.4974 1.0169 7264TIP3 OH278365 11.296 5.948 1.896 -0.2516 0.3389 -0.8522 7264TIP3 H178366 11.216 5.930 1.946 -0.7379 -0.4572 -1.8814 7264TIP3 H278367 11.367 5.919 1.954 -0.7039 0.9136 0.0132 7265TIP3 OH278368 6.848 7.434 10.946 -0.2483 1.0097 -0.2984 7265TIP3 H178369 6.904 7.488 10.891 -0.3520 -0.3160 -1.7825 7265TIP3 H278370 6.818 7.364 10.888 -0.8285 -0.1324 1.3160 7266TIP3 OH278371 5.667 10.747 9.313 0.5523 -0.0863 -0.2229 7266TIP3 H178372 5.701 10.812 9.375 0.1829 0.0327 -0.1423 7266TIP3 H278373 5.604 10.696 9.363 -0.6416 0.7817 -0.7962 7267TIP3 OH278374 0.714 8.596 2.259 0.4591 -0.0496 0.0536 7267TIP3 H178375 0.736 8.537 2.332 1.2788 1.0457 0.7386 7267TIP3 H278376 0.741 8.548 2.181 -0.7613 -1.4003 0.4212 7268TIP3 OH278377 6.917 0.008 9.047 -0.8821 0.1546 -0.4553 7268TIP3 H178378 6.828 0.041 9.059 -1.2635 -0.5174 -1.3049 7268TIP3 H278379 6.929 0.006 8.952 0.9540 2.6080 -0.3987 7269TIP3 OH278380 4.185 8.893 12.427 0.1357 0.1605 -0.1147 7269TIP3 H178381 4.179 8.852 12.341 2.5043 -1.4339 0.3579 7269TIP3 H278382 4.111 8.858 12.476 0.1717 -0.9117 -0.7846 7270TIP3 OH278383 6.650 7.338 10.374 -0.4806 0.0877 0.6897 7270TIP3 H178384 6.601 7.404 10.324 0.6139 -0.1496 -0.7727 7270TIP3 H278385 6.647 7.369 10.464 -4.2543 -0.4986 0.9228 7271TIP3 OH278386 1.888 7.025 12.746 -0.1268 0.1400 0.1227 7271TIP3 H178387 1.796 7.038 12.727 0.5892 1.2183 -3.1515 7271TIP3 H278388 1.918 6.962 12.681 0.8830 -2.8500 3.1493 7272TIP3 OH278389 11.127 0.825 12.911 0.1596 -0.1229 0.4372 7272TIP3 H178390 11.047 0.775 12.892 0.3210 0.1662 -1.1564 7272TIP3 H278391 11.192 0.789 12.851 0.3492 1.7909 -0.5733 7273TIP3 OH278392 1.532 3.261 13.503 0.5161 -0.6247 0.3755 7273TIP3 H178393 1.612 3.241 13.553 0.0289 0.7827 1.8084 7273TIP3 H278394 1.469 3.195 13.531 1.0999 -1.6842 -0.6889 7274TIP3 OH278395 0.885 6.793 10.269 0.3279 -0.5060 -0.3072 7274TIP3 H178396 0.980 6.779 10.273 0.4733 0.5640 0.3948 7274TIP3 H278397 0.849 6.735 10.336 0.7365 0.8284 1.1445 7275TIP3 OH278398 2.649 0.871 9.154 -0.1873 -0.4383 0.3668 7275TIP3 H178399 2.603 0.914 9.082 -0.0771 0.0277 0.5728 7275TIP3 H278400 2.585 0.870 9.225 -0.3039 -0.9195 0.2632 7276TIP3 OH278401 4.481 9.306 11.434 0.1486 -0.2014 -0.1965 7276TIP3 H178402 4.519 9.228 11.474 2.3761 0.6311 -0.5484 7276TIP3 H278403 4.528 9.316 11.352 -1.1535 0.6963 -0.8648 7277TIP3 OH278404 5.024 4.582 0.516 0.3737 -0.1719 0.0325 7277TIP3 H178405 4.959 4.624 0.572 2.1448 0.9494 1.3604 7277TIP3 H278406 5.108 4.601 0.559 1.7292 -0.1912 -2.4367 7278TIP3 OH278407 2.647 6.522 9.480 0.1106 0.4678 -0.6091 7278TIP3 H178408 2.639 6.611 9.444 0.0655 0.2837 -1.0624 7278TIP3 H278409 2.710 6.531 9.551 2.0548 0.4230 -2.2251 7279TIP3 OH278410 11.298 9.374 13.304 0.2066 -0.8275 0.0845 7279TIP3 H178411 11.364 9.305 13.307 0.3544 -0.8069 -1.6134 7279TIP3 H278412 11.228 9.338 13.250 -0.4209 -0.2303 0.4925 7280TIP3 OH278413 2.661 8.921 10.601 -0.3465 -0.0050 0.2131 7280TIP3 H178414 2.672 8.831 10.633 -0.7531 0.0256 0.4465 7280TIP3 H278415 2.726 8.971 10.651 0.6892 -0.3488 -0.7452 7281TIP3 OH278416 9.705 0.863 11.822 0.2034 -0.6180 -0.1498 7281TIP3 H178417 9.796 0.863 11.851 0.2415 0.8466 -0.1947 7281TIP3 H278418 9.704 0.920 11.745 -1.0877 1.1411 1.0865 7282TIP3 OH278419 5.379 7.985 11.408 -0.0170 -0.4264 -0.1541 7282TIP3 H178420 5.402 7.943 11.491 -0.3228 1.0915 0.7337 7282TIP3 H278421 5.380 7.914 11.345 -1.6952 -2.0318 1.4845 7283TIP3 OH278422 8.500 1.302 11.257 0.0286 0.3769 0.4062 7283TIP3 H178423 8.544 1.271 11.337 -0.6197 1.7566 1.3215 7283TIP3 H278424 8.552 1.264 11.186 1.6730 0.5390 1.4694 7284TIP3 OH278425 6.977 3.989 11.515 -0.5650 0.2733 0.0394 7284TIP3 H178426 6.910 3.977 11.582 -0.2490 1.2893 0.5690 7284TIP3 H278427 7.034 4.058 11.551 0.9206 -0.7588 -0.2675 7285TIP3 OH278428 2.063 1.618 10.655 -0.2324 0.5396 -0.2250 7285TIP3 H178429 2.038 1.699 10.699 1.1070 -0.7308 3.2205 7285TIP3 H278430 2.139 1.641 10.602 0.8831 1.3987 1.6518 7286TIP3 OH278431 5.796 4.759 9.462 0.5003 0.2966 -0.0149 7286TIP3 H178432 5.732 4.700 9.423 -0.3981 0.9574 0.4162 7286TIP3 H278433 5.856 4.701 9.510 -0.8817 -0.2499 1.1440 7287TIP3 OH278434 5.333 1.987 13.468 -0.2794 -0.4038 -0.0507 7287TIP3 H178435 5.364 1.902 13.498 0.0213 -0.4705 -0.5422 7287TIP3 H278436 5.251 1.968 13.422 -1.5726 -0.1321 1.9932 7288TIP3 OH278437 5.102 4.273 9.739 -0.3689 -0.3638 -0.2371 7288TIP3 H178438 5.108 4.220 9.659 1.3853 -0.0668 -0.3471 7288TIP3 H278439 5.061 4.355 9.710 -1.0779 -0.8126 -0.5199 7289TIP3 OH278440 3.690 5.285 2.742 0.4900 0.0846 0.5394 7289TIP3 H178441 3.603 5.248 2.725 1.5893 -1.7579 -1.7039 7289TIP3 H278442 3.682 5.377 2.718 -0.3948 -0.5147 -1.7561 7290TIP3 OH278443 7.453 0.552 12.902 -0.2921 0.0325 0.2512 7290TIP3 H178444 7.365 0.589 12.895 0.1007 0.6828 -1.8624 7290TIP3 H278445 7.439 0.465 12.939 -1.9722 -0.2565 -0.9348 7291TIP3 OH278446 7.621 1.286 13.517 -0.4538 -0.5043 0.0264 7291TIP3 H178447 7.612 1.192 13.532 0.0262 -0.2077 2.5682 7291TIP3 H278448 7.568 1.302 13.439 -1.1593 -2.7531 -0.0473 7292TIP3 OH278449 11.429 11.285 10.351 -0.3267 0.0797 0.5511 7292TIP3 H178450 11.399 11.205 10.308 -0.0187 0.6391 -0.7541 7292TIP3 H278451 11.520 11.295 10.322 -0.2899 0.7698 0.8945 7293TIP3 OH278452 0.869 2.175 11.140 -0.2162 -0.2923 -0.6114 7293TIP3 H178453 0.887 2.145 11.051 -0.3195 2.4203 -1.6449 7293TIP3 H278454 0.935 2.243 11.157 -2.0046 1.3311 0.1936 7294TIP3 OH278455 0.984 7.099 8.850 0.3069 -0.1931 0.0381 7294TIP3 H178456 0.969 7.093 8.755 -0.5316 -2.3085 0.2525 7294TIP3 H278457 1.079 7.104 8.859 0.3367 1.7066 -0.9495 7295TIP3 OH278458 3.382 10.337 13.289 0.3920 -0.0054 0.1033 7295TIP3 H178459 3.450 10.318 13.353 -0.3287 0.9371 1.1830 7295TIP3 H278460 3.391 10.431 13.271 -0.3811 0.0492 -0.0286 7296TIP3 OH278461 6.792 6.916 8.787 -0.5534 0.2137 0.2500 7296TIP3 H178462 6.710 6.891 8.828 -1.1668 -0.6784 -1.4045 7296TIP3 H278463 6.769 6.990 8.731 -0.7256 -1.2114 -1.6841 7297TIP3 OH278464 2.573 6.465 12.186 0.0311 0.1591 -0.1170 7297TIP3 H178465 2.585 6.401 12.116 -1.4292 -1.3533 0.9287 7297TIP3 H278466 2.483 6.496 12.175 0.2854 1.0637 0.2061 7298TIP3 OH278467 6.097 11.381 0.199 0.8374 -0.1104 -0.3701 7298TIP3 H178468 6.151 11.303 0.213 1.7818 0.2097 -1.9664 7298TIP3 H278469 6.029 11.351 0.137 -0.5483 -0.3742 1.2160 7299TIP3 OH278470 8.134 8.428 10.456 -0.2289 0.6514 -0.9288 7299TIP3 H178471 8.193 8.385 10.394 0.3615 0.2329 -0.0961 7299TIP3 H278472 8.064 8.365 10.471 0.2541 0.2626 -0.2679 7300TIP3 OH278473 7.791 2.653 1.786 -0.0064 0.0234 0.4388 7300TIP3 H178474 7.861 2.697 1.739 -1.6674 2.5070 0.0681 7300TIP3 H278475 7.834 2.583 1.835 2.6197 1.2035 -0.0418 7301TIP3 OH278476 2.613 1.160 1.748 -0.4932 0.0384 0.1148 7301TIP3 H178477 2.619 1.148 1.654 -0.1799 0.4793 0.0765 7301TIP3 H278478 2.530 1.117 1.773 -1.5887 1.6028 -0.6502 7302TIP3 OH278479 1.385 4.139 9.441 -0.5644 -0.2823 -0.0803 7302TIP3 H178480 1.441 4.064 9.459 -0.6386 0.1572 2.3152 7302TIP3 H278481 1.300 4.101 9.419 -0.0059 -0.8967 -1.3057 7303TIP3 OH278482 6.386 7.558 0.472 0.2340 0.3309 -0.2538 7303TIP3 H178483 6.464 7.503 0.479 -0.7039 -0.9519 0.4440 7303TIP3 H278484 6.320 7.501 0.432 -1.3631 0.2595 2.2937 7304TIP3 OH278485 7.605 1.253 0.480 0.8567 0.0691 -0.0344 7304TIP3 H178486 7.680 1.311 0.495 1.6637 -1.1789 0.9243 7304TIP3 H278487 7.543 1.276 0.549 3.2608 -3.5003 3.7870 7305TIP3 OH278488 7.552 9.397 13.398 -0.2584 -0.3386 -0.1802 7305TIP3 H178489 7.483 9.415 13.334 -0.7143 1.2271 0.7018 7305TIP3 H278490 7.518 9.325 13.450 -0.8156 -0.2099 -0.3558 7306TIP3 OH278491 4.487 8.187 12.432 0.1002 -0.0777 0.0146 7306TIP3 H178492 4.568 8.217 12.391 1.3637 -0.0661 2.3477 7306TIP3 H278493 4.432 8.266 12.437 -0.3034 -0.1769 -1.9698 7307TIP3 OH278494 4.969 2.371 9.418 -0.1876 -0.5001 -0.1482 7307TIP3 H178495 5.051 2.350 9.372 -0.2490 0.2556 -0.6097 7307TIP3 H278496 4.909 2.396 9.348 -1.0819 -1.8317 0.0980 7308TIP3 OH278497 3.604 4.912 11.921 -0.4275 0.7217 -0.5780 7308TIP3 H178498 3.577 4.839 11.865 -0.7735 0.8578 -0.5897 7308TIP3 H278499 3.614 4.873 12.008 0.5388 0.4184 -0.8142 7309TIP3 OH278500 5.452 8.785 11.503 -0.4040 0.0033 -0.1867 7309TIP3 H178501 5.526 8.741 11.460 0.3575 0.8078 0.2641 7309TIP3 H278502 5.438 8.735 11.583 1.0210 1.0351 0.7545 7310TIP3 OH278503 7.855 5.324 1.541 0.0627 0.0970 -0.3519 7310TIP3 H178504 7.924 5.376 1.499 0.4050 -1.3910 -1.6940 7310TIP3 H278505 7.899 5.243 1.567 -1.2454 -1.0405 -1.5743 7311TIP3 OH278506 10.679 10.394 13.424 0.6258 -0.5193 0.0057 7311TIP3 H178507 10.707 10.304 13.442 0.9786 -0.4176 -0.0288 7311TIP3 H278508 10.605 10.385 13.364 -0.2370 -0.8496 1.0668 7312TIP3 OH278509 11.264 3.730 10.683 0.2081 0.4767 0.1356 7312TIP3 H178510 11.353 3.743 10.650 0.4893 -0.0607 0.6625 7312TIP3 H278511 11.275 3.705 10.775 -0.3563 -1.5295 -0.2885 7313TIP3 OH278512 0.475 1.985 12.052 -0.6149 -0.1084 -0.3980 7313TIP3 H178513 0.550 2.032 12.017 -2.0861 1.2522 -1.9038 7313TIP3 H278514 0.498 1.893 12.043 0.5656 0.2772 -1.5736 7314TIP3 OH278515 3.235 8.016 11.128 0.2658 0.2546 -0.4841 7314TIP3 H178516 3.179 7.941 11.147 0.0752 0.6623 0.6357 7314TIP3 H278517 3.186 8.065 11.061 -0.2545 0.0908 -0.2315 7315TIP3 OH278518 6.295 0.292 12.540 -0.0568 -0.1935 -0.1662 7315TIP3 H178519 6.366 0.249 12.491 -1.3694 -0.5807 -1.8575 7315TIP3 H278520 6.232 0.316 12.472 -1.3508 0.5013 1.2479 7316TIP3 OH278521 0.058 7.387 3.932 0.4802 -1.0177 0.1356 7316TIP3 H178522 0.006 7.441 3.991 0.9905 -0.6902 0.2922 7316TIP3 H278523 -0.000 7.368 3.859 0.1977 -0.4939 0.2177 7317TIP3 OH278524 1.962 3.938 9.199 -0.1282 -0.0756 0.0675 7317TIP3 H178525 2.013 4.019 9.203 0.3125 -0.1908 -1.9117 7317TIP3 H278526 2.002 3.888 9.127 -0.0836 -2.2827 1.5431 7318TIP3 OH278527 5.624 2.897 9.010 0.4454 -0.3261 -0.0792 7318TIP3 H178528 5.623 2.836 8.936 1.0103 -0.2379 -0.1649 7318TIP3 H278529 5.564 2.967 8.985 -0.5556 -1.0647 0.2090 7319TIP3 OH278530 3.858 8.862 9.443 0.3262 0.0893 -0.0417 7319TIP3 H178531 3.877 8.955 9.426 -0.0618 0.0053 -0.9953 7319TIP3 H278532 3.848 8.824 9.356 -3.0629 -0.1098 0.2817 7320TIP3 OH278533 3.101 1.749 13.478 0.6875 -0.4858 0.3748 7320TIP3 H178534 3.108 1.835 13.519 -1.9304 -0.4799 0.9347 7320TIP3 H278535 3.070 1.767 13.389 3.0448 -0.7277 -0.5690 7321TIP3 OH278536 4.384 10.623 9.144 -0.2059 0.3028 0.3928 7321TIP3 H178537 4.386 10.647 9.052 -1.2870 -2.0650 -0.3334 7321TIP3 H278538 4.297 10.648 9.174 -0.5592 -0.6848 0.2174 7322TIP3 OH278539 9.841 7.816 2.764 0.7058 0.5212 -0.7146 7322TIP3 H178540 9.927 7.809 2.807 1.3369 -0.1450 -2.0344 7322TIP3 H278541 9.842 7.747 2.697 0.0089 1.9390 -2.2411 7323TIP3 OH278542 10.571 9.911 8.748 -0.4044 0.3451 -0.1375 7323TIP3 H178543 10.571 9.815 8.751 1.3840 0.3103 -0.0607 7323TIP3 H278544 10.566 9.938 8.840 1.3970 0.2410 0.0362 7324TIP3 OH278545 10.205 8.540 3.527 -0.1807 0.9456 0.3712 7324TIP3 H178546 10.296 8.529 3.501 0.0711 0.7308 1.3047 7324TIP3 H278547 10.186 8.464 3.583 -2.2517 -1.3874 -3.1433 7325TIP3 OH278548 2.805 0.636 1.295 0.0083 0.0164 -0.1421 7325TIP3 H178549 2.863 0.712 1.301 -1.4192 1.1076 0.6712 7325TIP3 H278550 2.797 0.620 1.201 0.4273 0.7973 -0.3206 7326TIP3 OH278551 8.430 10.268 11.282 -0.3779 0.3138 -0.2174 7326TIP3 H178552 8.457 10.356 11.253 -0.6030 -0.0315 -1.5582 7326TIP3 H278553 8.379 10.284 11.361 0.8568 1.2586 0.4471 7327TIP3 OH278554 7.147 2.238 12.035 -0.4067 0.0651 0.6216 7327TIP3 H178555 7.188 2.153 12.051 0.2617 0.1665 -0.4207 7327TIP3 H278556 7.189 2.298 12.096 1.4940 0.2890 -0.8258 7328TIP3 OH278557 1.774 1.895 3.183 -0.7744 -0.0154 -0.2482 7328TIP3 H178558 1.743 1.879 3.272 -1.5428 -0.5097 -0.5978 7328TIP3 H278559 1.868 1.876 3.186 -1.2745 -2.7747 -0.1918 7329TIP3 OH278560 6.232 7.477 12.875 0.2630 -0.2663 0.4604 7329TIP3 H178561 6.317 7.519 12.866 0.3656 -0.5078 0.2818 7329TIP3 H278562 6.172 7.548 12.900 0.3480 0.0662 -0.2525 7330TIP3 OH278563 9.373 9.518 8.332 0.6321 -0.6723 -0.1873 7330TIP3 H178564 9.435 9.470 8.277 -1.0208 -2.2428 -0.7982 7330TIP3 H278565 9.287 9.487 8.304 -0.6318 2.9276 -0.8368 7331TIP3 OH278566 2.985 11.416 9.584 -0.5065 0.3786 -0.0426 7331TIP3 H178567 3.037 11.403 9.505 -0.6328 -1.1265 0.0878 7331TIP3 H278568 3.033 11.369 9.652 -0.8559 0.9232 0.5939 7332TIP3 OH278569 2.242 10.936 9.317 -0.2203 -0.8306 0.5343 7332TIP3 H178570 2.335 10.960 9.320 -0.2685 -0.6948 1.0552 7332TIP3 H278571 2.208 10.977 9.237 -0.4566 1.3724 1.6950 7333TIP3 OH278572 10.625 6.249 2.669 0.0787 -0.1365 0.0944 7333TIP3 H178573 10.644 6.226 2.760 -0.9598 1.0593 0.6460 7333TIP3 H278574 10.589 6.338 2.674 -1.3328 -0.5855 -1.3361 7334TIP3 OH278575 1.344 10.084 9.583 0.5237 0.1217 0.1993 7334TIP3 H178576 1.302 10.075 9.497 -0.0933 0.0148 0.5077 7334TIP3 H278577 1.360 10.178 9.592 0.8964 0.1002 -0.1692 7335TIP3 OH278578 1.477 9.641 12.445 0.1849 -0.4712 -0.2079 7335TIP3 H178579 1.384 9.649 12.466 0.3261 -2.6604 1.5658 7335TIP3 H278580 1.521 9.639 12.529 1.7521 -0.4746 -0.9922 7336TIP3 OH278581 1.173 0.624 11.632 0.2651 -0.1936 -0.0809 7336TIP3 H178582 1.245 0.580 11.586 -0.0459 -0.4622 -0.3183 7336TIP3 H278583 1.169 0.711 11.593 -1.3087 -1.0740 -2.0356 7337TIP3 OH278584 3.855 8.808 12.175 -0.0874 -0.4202 -0.1675 7337TIP3 H178585 3.910 8.801 12.097 -0.9850 -1.3321 -0.7444 7337TIP3 H278586 3.835 8.717 12.199 0.6873 -0.1924 1.5195 7338TIP3 OH278587 6.960 8.936 9.064 0.0970 0.0551 0.2022 7338TIP3 H178588 6.999 9.001 9.122 0.5761 -0.7129 0.7520 7338TIP3 H278589 6.906 8.882 9.122 -2.5973 1.6365 -0.6445 7339TIP3 OH278590 8.037 9.619 9.236 0.1852 0.2119 -0.0482 7339TIP3 H178591 7.961 9.672 9.259 -0.8014 -0.6095 -1.3161 7339TIP3 H278592 8.068 9.585 9.320 -0.2262 1.3500 0.5901 7340TIP3 OH278593 7.527 6.493 0.223 -0.0404 -0.0258 0.3958 7340TIP3 H178594 7.432 6.498 0.235 -0.4058 -0.8224 -1.6959 7340TIP3 H278595 7.542 6.529 0.136 1.2524 -2.1758 -0.3554 7341TIP3 OH278596 10.259 4.496 11.824 0.2442 0.1157 -0.2967 7341TIP3 H178597 10.308 4.448 11.757 -0.1313 -0.8342 0.0884 7341TIP3 H278598 10.255 4.436 11.898 1.1964 1.3848 0.8302 7342TIP3 OH278599 5.717 10.138 1.311 -0.0426 0.0936 0.2813 7342TIP3 H178600 5.737 10.195 1.385 -1.8127 -0.1379 0.9786 7342TIP3 H278601 5.699 10.198 1.238 -3.0121 0.5905 1.2847 7343TIP3 OH278602 9.239 3.047 4.038 0.0937 -0.1934 0.6825 7343TIP3 H178603 9.264 3.071 3.949 -1.7693 3.1570 0.8970 7343TIP3 H278604 9.311 2.992 4.069 1.1161 -0.9554 -2.6253 7344TIP3 OH278605 2.967 2.645 1.352 -0.4396 0.0775 0.2766 7344TIP3 H178606 2.878 2.675 1.366 -0.7824 -1.3853 1.3903 7344TIP3 H278607 3.013 2.667 1.433 0.2811 0.9666 -0.3470 7345TIP3 OH278608 0.937 9.584 2.818 -0.0551 0.8947 0.1538 7345TIP3 H178609 0.903 9.498 2.843 -0.8936 0.8608 -1.0481 7345TIP3 H278610 0.873 9.646 2.853 -0.0495 0.9717 0.0257 7346TIP3 OH278611 3.213 11.197 8.917 -0.1670 0.1109 -0.4182 7346TIP3 H178612 3.210 11.119 8.861 -1.3412 0.7655 -1.3156 7346TIP3 H278613 3.141 11.251 8.886 0.0233 1.1260 0.8415 7347TIP3 OH278614 5.557 1.349 10.155 -0.2531 0.4069 -0.0948 7347TIP3 H178615 5.541 1.327 10.063 -0.6024 2.3200 -0.5446 7347TIP3 H278616 5.471 1.343 10.197 0.0584 -1.4054 0.3735 7348TIP3 OH278617 1.330 7.722 1.495 -0.0737 0.0975 0.6812 7348TIP3 H178618 1.327 7.749 1.403 -2.5060 0.2294 0.7295 7348TIP3 H278619 1.415 7.753 1.527 -0.0199 1.8666 -1.0076 7349TIP3 OH278620 0.925 1.031 9.473 -0.2175 -0.0119 0.4929 7349TIP3 H178621 0.937 1.025 9.378 -1.1372 1.1168 0.2779 7349TIP3 H278622 0.882 1.115 9.486 2.1402 1.0639 2.1417 7350TIP3 OH278623 4.264 6.209 10.398 0.4636 -0.0110 -0.0635 7350TIP3 H178624 4.256 6.136 10.337 1.9994 1.0828 -1.6843 7350TIP3 H278625 4.211 6.279 10.360 1.9578 0.8997 -0.5820 7351TIP3 OH278626 4.152 5.137 11.839 0.3609 0.2082 0.1840 7351TIP3 H178627 4.174 5.060 11.891 -0.3378 0.4947 0.9216 7351TIP3 H278628 4.140 5.207 11.903 0.4416 0.8049 -0.4370 7352TIP3 OH278629 4.047 0.011 0.120 -0.1442 0.4795 0.1575 7352TIP3 H178630 4.120 -0.002 0.061 -0.7492 -1.1825 -0.2789 7352TIP3 H278631 3.978 0.051 0.066 -0.7257 -1.1142 -0.3215 7353TIP3 OH278632 3.016 0.338 2.879 -0.0758 -0.6239 0.1099 7353TIP3 H178633 2.941 0.357 2.822 -1.4144 -1.7655 1.4119 7353TIP3 H278634 2.979 0.287 2.951 1.9291 -0.9987 0.9349 7354TIP3 OH278635 6.898 6.167 10.978 -0.4850 0.3996 -0.0643 7354TIP3 H178636 6.840 6.093 10.963 2.1149 -2.2182 1.7365 7354TIP3 H278637 6.939 6.184 10.893 -0.2243 -1.0965 -0.2635 7355TIP3 OH278638 6.360 1.183 11.349 0.2097 -0.0056 0.2222 7355TIP3 H178639 6.336 1.219 11.263 0.1402 -1.5159 -0.4200 7355TIP3 H278640 6.404 1.101 11.329 2.6015 0.8685 1.5528 7356TIP3 OH278641 4.855 10.937 10.654 0.1642 1.0565 0.0521 7356TIP3 H178642 4.888 10.869 10.713 -0.7414 -0.3343 -0.9566 7356TIP3 H278643 4.930 10.995 10.639 1.7269 -1.0678 -0.9070 7357TIP3 OH278644 11.524 10.251 11.263 0.3844 0.7060 -0.4266 7357TIP3 H178645 11.579 10.324 11.290 1.3004 0.4193 -1.4508 7357TIP3 H278646 11.582 10.175 11.263 -0.1524 0.2824 -0.9311 7358TIP3 OH278647 9.613 6.189 12.679 -0.0033 -0.5458 -0.1530 7358TIP3 H178648 9.561 6.120 12.638 0.4035 -0.5176 -0.7254 7358TIP3 H278649 9.674 6.217 12.610 0.0559 0.1513 0.1789 7359TIP3 OH278650 7.290 2.641 10.977 -0.0931 -0.2501 0.4632 7359TIP3 H178651 7.221 2.591 11.020 -0.2303 0.8694 1.5922 7359TIP3 H278652 7.362 2.642 11.039 0.1179 0.4652 0.2148 7360TIP3 OH278653 7.174 8.795 10.335 0.3965 0.2117 -0.3281 7360TIP3 H178654 7.214 8.727 10.388 -2.3055 -2.9633 -2.0201 7360TIP3 H278655 7.203 8.776 10.246 0.3753 1.9675 -0.7495 7361TIP3 OH278656 1.324 10.492 9.335 -0.1878 -0.0827 0.1582 7361TIP3 H178657 1.342 10.443 9.254 -1.1605 0.9270 -0.7012 7361TIP3 H278658 1.355 10.581 9.316 0.3896 -0.0385 1.2356 7362TIP3 OH278659 6.619 8.253 10.464 0.3756 -0.0054 -0.3950 7362TIP3 H178660 6.642 8.344 10.446 2.8166 -0.5941 -0.4843 7362TIP3 H278661 6.582 8.221 10.382 -0.7011 0.9086 -0.3050 7363TIP3 OH278662 0.305 5.348 9.260 -0.8227 0.7628 -0.1630 7363TIP3 H178663 0.372 5.355 9.192 0.1662 1.1175 0.8115 7363TIP3 H278664 0.324 5.421 9.319 -2.2899 1.0724 -0.0450 7364TIP3 OH278665 10.108 5.383 9.037 -0.3705 -0.1531 -0.3026 7364TIP3 H178666 10.121 5.473 9.006 -0.2002 -0.0051 0.1761 7364TIP3 H278667 10.147 5.328 8.969 3.2041 0.2741 1.1482 7365TIP3 OH278668 5.479 2.276 10.748 0.2321 0.3553 0.5267 7365TIP3 H178669 5.532 2.200 10.724 0.7768 1.1454 -0.8915 7365TIP3 H278670 5.389 2.243 10.752 0.4298 -0.3053 -0.3583 7366TIP3 OH278671 4.932 1.967 11.676 0.0353 0.3583 -0.4472 7366TIP3 H178672 5.013 2.010 11.650 0.9224 -1.3255 -0.6296 7366TIP3 H278673 4.873 1.978 11.601 -0.2611 2.3839 0.0501 7367TIP3 OH278674 6.012 8.673 12.033 0.0100 0.0794 -0.3434 7367TIP3 H178675 6.005 8.760 11.994 0.5627 -0.1555 -0.9827 7367TIP3 H278676 5.977 8.614 11.966 -0.4702 -0.1848 0.1333 7368TIP3 OH278677 3.662 10.621 10.192 -0.2904 0.3614 0.4312 7368TIP3 H178678 3.617 10.570 10.124 -0.7528 1.0746 0.1878 7368TIP3 H278679 3.704 10.556 10.248 -0.7117 -0.2723 0.0157 7369TIP3 OH278680 0.550 1.738 11.003 -0.9662 0.2517 -0.1976 7369TIP3 H178681 0.630 1.761 10.956 -0.3660 0.9704 1.1079 7369TIP3 H278682 0.497 1.691 10.939 0.5886 -0.4436 -1.0345 7370TIP3 OH278683 1.307 10.047 1.111 -0.1904 -0.0447 -0.2895 7370TIP3 H178684 1.280 10.001 1.191 -1.7345 -0.7769 -1.2048 7370TIP3 H278685 1.283 10.138 1.126 -0.4900 -0.1811 0.0698 7371TIP3 OH278686 8.918 6.470 12.049 -0.4865 -0.7546 0.1385 7371TIP3 H178687 8.943 6.523 12.125 -0.8416 -2.3057 1.4077 7371TIP3 H278688 8.860 6.527 11.998 1.0196 0.8722 0.1583 7372TIP3 OH278689 2.756 5.675 1.823 0.0196 -0.1919 -0.3959 7372TIP3 H178690 2.781 5.602 1.766 1.3900 0.3550 -0.5608 7372TIP3 H278691 2.833 5.732 1.822 -0.4335 0.4813 0.9685 7373TIP3 OH278692 7.201 9.916 8.405 0.2045 0.0663 -0.7026 7373TIP3 H178693 7.164 9.983 8.462 1.1019 0.2086 -0.2617 7373TIP3 H278694 7.147 9.838 8.420 0.9143 -0.1394 0.9791 7374TIP3 OH278695 9.442 8.761 10.140 0.1055 0.5292 0.4227 7374TIP3 H178696 9.428 8.856 10.131 -1.9595 0.2564 0.1237 7374TIP3 H278697 9.355 8.724 10.128 1.2751 -1.6504 -2.4413 7375TIP3 OH278698 0.594 10.587 4.018 0.2553 0.2878 0.0359 7375TIP3 H178699 0.523 10.593 3.955 0.3333 0.3042 -0.0498 7375TIP3 H278700 0.558 10.625 4.099 0.3192 0.7258 -0.1369 7376TIP3 OH278701 7.880 11.078 10.415 0.1075 0.1805 -0.6064 7376TIP3 H178702 7.964 11.066 10.371 0.2172 -2.8057 0.2494 7376TIP3 H278703 7.815 11.076 10.345 0.5387 -0.8441 -0.9869 7377TIP3 OH278704 7.359 6.130 10.188 0.4478 -0.0817 0.2752 7377TIP3 H178705 7.439 6.079 10.176 1.2565 0.8786 1.3884 7377TIP3 H278706 7.338 6.119 10.281 -1.5723 -1.5193 -0.2835 7378TIP3 OH278707 8.312 10.761 10.718 0.0091 -0.0534 -0.1226 7378TIP3 H178708 8.273 10.822 10.782 0.5566 0.7651 -0.5551 7378TIP3 H278709 8.405 10.761 10.738 -0.0484 -1.1905 0.2224 7379TIP3 OH278710 10.446 4.384 3.676 -0.1318 -0.1373 -0.3659 7379TIP3 H178711 10.496 4.451 3.724 -0.6297 0.1222 -0.1942 7379TIP3 H278712 10.505 4.309 3.671 1.0745 0.8389 -1.9865 7380TIP3 OH278713 2.610 9.316 11.312 -0.4327 -0.2235 0.3408 7380TIP3 H178714 2.639 9.257 11.381 -0.9380 -1.0150 -0.1108 7380TIP3 H278715 2.588 9.397 11.358 1.5325 0.0982 0.8082 7381TIP3 OH278716 8.276 0.973 3.127 0.6768 0.3524 0.3666 7381TIP3 H178717 8.183 0.954 3.140 -0.4939 4.5514 -0.2877 7381TIP3 H278718 8.292 0.952 3.035 0.8316 -1.6859 0.8224 7382TIP3 OH278719 3.397 0.792 1.974 0.5887 0.1559 0.8954 7382TIP3 H178720 3.386 0.746 2.057 -0.1025 0.0589 0.7617 7382TIP3 H278721 3.386 0.885 1.996 0.0378 0.1043 0.8641 7383TIP3 OH278722 11.500 1.560 9.922 -0.0576 0.4980 0.0505 7383TIP3 H178723 11.406 1.546 9.914 -0.4093 1.3591 2.0036 7383TIP3 H278724 11.516 1.559 10.016 2.0002 -0.2204 -0.2644 7384TIP3 OH278725 2.593 0.128 12.391 0.2905 -0.3855 0.6259 7384TIP3 H178726 2.654 0.093 12.326 -0.2493 -1.5673 0.7212 7384TIP3 H278727 2.523 0.168 12.340 0.9366 0.6485 0.5143 7385TIP3 OH278728 1.299 0.349 9.506 -0.4214 -0.0218 0.1601 7385TIP3 H178729 1.385 0.307 9.507 -1.3034 -2.0183 -0.4145 7385TIP3 H278730 1.302 0.406 9.430 0.3343 -0.2312 0.0180 7386TIP3 OH278731 8.483 3.845 8.171 0.2940 -0.7077 0.3018 7386TIP3 H178732 8.506 3.796 8.093 0.6917 -0.4131 0.2304 7386TIP3 H278733 8.463 3.933 8.139 -2.0052 -1.1962 0.2105 7387TIP3 OH278734 8.174 7.069 9.066 0.6157 -0.9491 0.6523 7387TIP3 H178735 8.165 7.100 8.976 -0.0131 -1.0432 0.6804 7387TIP3 H278736 8.205 7.146 9.114 0.5426 -0.7816 0.4353 7388TIP3 OH278737 0.777 7.947 10.513 -0.6663 -0.2832 0.4900 7388TIP3 H178738 0.768 8.037 10.546 -2.0073 -0.0893 -0.3054 7388TIP3 H278739 0.862 7.945 10.470 -0.3856 0.4481 0.9940 7389TIP3 OH278740 9.192 9.732 1.346 0.5020 -0.0369 0.0254 7389TIP3 H178741 9.183 9.711 1.439 -1.8635 0.9386 0.0835 7389TIP3 H278742 9.217 9.825 1.345 -0.7059 0.2959 -0.2995 7390TIP3 OH278743 6.541 10.909 12.591 0.5762 0.0262 -0.3382 7390TIP3 H178744 6.512 10.868 12.509 1.0065 0.7900 -0.8810 7390TIP3 H278745 6.593 10.841 12.634 -1.6338 -1.2524 0.4919 7391TIP3 OH278746 5.433 0.289 8.105 0.0581 0.5694 -0.2558 7391TIP3 H178747 5.495 0.362 8.106 -0.5907 1.1628 1.9523 7391TIP3 H278748 5.348 0.331 8.092 -0.2082 0.0982 -0.0320 7392TIP3 OH278749 2.864 1.967 11.031 0.1096 -0.3349 -0.2628 7392TIP3 H178750 2.836 1.877 11.048 -0.6542 0.2128 1.6100 7392TIP3 H278751 2.841 2.015 11.111 3.0485 0.9546 -0.0621 7393TIP3 OH278752 5.894 2.559 3.134 -0.3761 0.6359 0.1354 7393TIP3 H178753 5.858 2.479 3.173 2.7015 -0.6784 0.6077 7393TIP3 H278754 5.978 2.532 3.097 0.2474 3.4447 -0.7725 7394TIP3 OH278755 1.535 6.777 0.198 -0.2117 0.1278 -0.4536 7394TIP3 H178756 1.599 6.724 0.150 0.0936 -0.4854 0.6111 7394TIP3 H278757 1.496 6.833 0.131 -0.4313 -1.3186 -1.5727 7395TIP3 OH278758 4.831 9.056 10.360 -0.2054 -0.6905 0.7093 7395TIP3 H178759 4.756 9.039 10.417 -0.0975 -0.6633 0.8614 7395TIP3 H278760 4.807 9.134 10.310 -0.7517 -1.3592 -0.0768 7396TIP3 OH278761 0.981 6.989 0.766 -0.0941 -0.5680 -0.2568 7396TIP3 H178762 0.937 6.999 0.682 0.7319 -0.6820 -0.7107 7396TIP3 H278763 1.005 6.897 0.770 0.1618 -0.4937 -0.0423 7397TIP3 OH278764 8.376 6.535 0.045 0.4599 -0.1898 -0.3129 7397TIP3 H178765 8.347 6.545 0.136 1.1217 -0.3454 -0.0804 7397TIP3 H278766 8.336 6.453 0.017 0.6390 -0.3848 -0.0073 7398TIP3 OH278767 4.386 2.864 12.238 0.5084 -0.0425 0.1254 7398TIP3 H178768 4.468 2.821 12.211 1.2449 1.5095 -0.2020 7398TIP3 H278769 4.317 2.807 12.203 1.4371 -1.1718 0.0638 7399TIP3 OH278770 6.401 8.272 10.692 0.1963 0.2258 -0.2552 7399TIP3 H178771 6.436 8.218 10.762 0.0310 2.2334 1.4802 7399TIP3 H278772 6.476 8.288 10.634 0.7585 -0.0868 0.3741 7400TIP3 OH278773 6.717 5.947 10.886 -0.4516 -0.2710 0.4320 7400TIP3 H178774 6.638 5.895 10.901 -0.6794 0.0626 0.4039 7400TIP3 H278775 6.758 5.907 10.809 -0.0397 -1.0919 1.0681 7401TIP3 OH278776 10.439 6.646 0.062 0.0702 -0.1757 0.3889 7401TIP3 H178777 10.362 6.699 0.085 0.2854 -0.4356 1.8089 7401TIP3 H278778 10.403 6.570 0.017 -0.2581 1.0469 -1.5389 7402TIP3 OH278779 1.088 3.258 12.088 -0.6028 0.8507 0.6930 7402TIP3 H178780 1.182 3.250 12.071 -1.0733 -1.4405 -1.5597 7402TIP3 H278781 1.080 3.252 12.183 1.3543 -2.9819 0.8045 7403TIP3 OH278782 9.333 2.718 12.663 -0.0737 -0.2650 0.7341 7403TIP3 H178783 9.248 2.686 12.631 -0.6712 0.6278 1.4008 7403TIP3 H278784 9.397 2.660 12.621 -0.9942 -0.8346 0.0739 7404TIP3 OH278785 11.125 9.858 12.766 -0.0055 -0.4745 0.2370 7404TIP3 H178786 11.035 9.839 12.741 -0.2223 -0.5042 1.0165 7404TIP3 H278787 11.141 9.947 12.733 -0.5493 -0.2029 0.6928 7405TIP3 OH278788 5.783 5.783 5.125 0.2873 -0.0048 0.1896 7405TIP3 H178789 5.831 5.712 5.169 0.9976 -0.2129 -0.8871 7405TIP3 H278790 5.842 5.858 5.132 0.8884 -0.3046 -1.2916 7406TIP3 OH278791 8.542 6.230 12.289 0.9425 -0.1180 -0.0209 7406TIP3 H178792 8.528 6.288 12.364 -1.2967 -1.9317 1.0954 7406TIP3 H278793 8.476 6.257 12.225 -0.5075 -1.6752 0.7360 7407TIP3 OH278794 8.381 1.619 12.746 0.0476 -0.2924 -0.3803 7407TIP3 H178795 8.388 1.625 12.842 0.6046 -0.2073 -0.4199 7407TIP3 H278796 8.301 1.569 12.731 0.7990 -1.7522 0.1788 7408TIP3 OH278797 5.517 1.879 9.299 0.4087 0.4795 0.2061 7408TIP3 H178798 5.547 1.953 9.247 0.5934 -0.3019 -0.8445 7408TIP3 H278799 5.449 1.915 9.357 -1.6078 0.9481 -2.2902 7409TIP3 OH278800 4.863 2.386 8.881 -0.4976 -0.1008 0.1325 7409TIP3 H178801 4.907 2.332 8.816 -2.0521 -0.9545 -0.2607 7409TIP3 H278802 4.869 2.336 8.962 0.0888 0.2372 0.3007 7410TIP3 OH278803 1.082 11.396 11.089 0.1701 -0.7920 -0.2574 7410TIP3 H178804 1.167 11.364 11.118 -0.0752 -2.1263 -0.9620 7410TIP3 H278805 1.080 11.380 10.995 -1.1655 -1.5660 -0.1359 7411TIP3 OH278806 2.071 8.507 12.815 0.4902 -0.1120 -0.1208 7411TIP3 H178807 2.087 8.569 12.744 0.0454 0.9810 0.7070 7411TIP3 H278808 2.140 8.441 12.805 0.6401 0.1977 -1.3508 7412TIP3 OH278809 8.870 10.171 8.734 0.3260 -0.3026 -0.1197 7412TIP3 H178810 8.863 10.078 8.755 2.4605 -0.4830 0.0116 7412TIP3 H278811 8.816 10.183 8.657 1.6798 -2.1478 -1.4487 7413TIP3 OH278812 11.194 2.843 12.945 0.6850 0.0480 0.2103 7413TIP3 H178813 11.124 2.839 13.011 -0.5780 0.4392 -1.0558 7413TIP3 H278814 11.220 2.935 12.942 -0.4424 0.3620 -0.9749 7414TIP3 OH278815 11.050 0.472 11.761 0.3045 0.4689 -0.1141 7414TIP3 H178816 11.109 0.460 11.836 -0.1340 0.8679 0.3018 7414TIP3 H278817 11.109 0.489 11.687 0.7922 -0.9531 -0.0894 7415TIP3 OH278818 10.449 1.079 9.920 0.0821 0.0265 0.2605 7415TIP3 H178819 10.414 0.994 9.893 -0.5865 0.0378 1.0813 7415TIP3 H278820 10.485 1.063 10.008 2.3766 -0.0516 -0.6049 7416TIP3 OH278821 2.218 5.118 2.007 -0.2169 0.3435 0.1281 7416TIP3 H178822 2.177 5.033 1.993 1.2840 -0.7601 2.0403 7416TIP3 H278823 2.166 5.158 2.077 0.3735 0.0381 0.7546 7417TIP3 OH278824 9.574 0.116 12.182 -0.7036 -0.1997 0.3437 7417TIP3 H178825 9.543 0.031 12.152 -2.5901 1.3154 -2.4355 7417TIP3 H278826 9.648 0.137 12.126 -1.8139 0.9983 -0.7397 7418TIP3 OH278827 10.939 0.955 10.156 0.1892 0.7217 -0.0312 7418TIP3 H178828 10.945 0.977 10.063 -0.5616 0.1276 -0.2284 7418TIP3 H278829 10.851 0.983 10.181 -0.0072 -0.1050 0.2250 7419TIP3 OH278830 3.592 1.148 0.051 -0.4767 -0.1319 -0.3181 7419TIP3 H178831 3.506 1.151 0.091 -0.3329 -0.3039 0.0088 7419TIP3 H278832 3.645 1.210 0.102 -0.9646 1.6653 -1.8905 7420TIP3 OH278833 3.442 10.510 9.201 0.1715 0.1266 -0.7536 7420TIP3 H178834 3.404 10.553 9.124 1.6107 -0.0974 -1.6166 7420TIP3 H278835 3.535 10.531 9.197 0.1761 0.7697 1.3755 7421TIP3 OH278836 4.161 0.895 10.380 0.5191 -0.0751 -0.2043 7421TIP3 H178837 4.185 0.891 10.473 -0.3280 2.8628 0.2414 7421TIP3 H278838 4.127 0.984 10.368 -1.3668 -1.0356 -2.8739 7422TIP3 OH278839 2.579 5.960 0.165 0.1471 0.2962 0.5754 7422TIP3 H178840 2.515 5.892 0.145 -0.2923 0.4174 1.5047 7422TIP3 H278841 2.647 5.915 0.214 2.5444 -0.5683 -3.1277 7423TIP3 OH278842 0.485 0.555 9.381 0.0638 0.2665 -0.0045 7423TIP3 H178843 0.574 0.531 9.404 -0.6527 -1.5710 1.0614 7423TIP3 H278844 0.478 0.535 9.287 0.5230 -0.3982 0.0963 7424TIP3 OH278845 4.767 3.521 0.380 0.0130 0.8939 0.3467 7424TIP3 H178846 4.724 3.436 0.373 -2.1257 2.0032 -1.1941 7424TIP3 H278847 4.723 3.564 0.454 0.4357 1.0060 0.5361 7425TIP3 OH278848 5.106 5.393 11.167 0.6702 0.1958 -0.1707 7425TIP3 H178849 5.019 5.423 11.195 -0.5795 0.0257 -3.3537 7425TIP3 H278850 5.167 5.451 11.211 -1.2464 2.2022 0.0376 7426TIP3 OH278851 11.523 6.229 8.794 -0.3557 0.3506 0.1140 7426TIP3 H178852 11.450 6.247 8.734 -0.3707 2.7272 0.7165 7426TIP3 H278853 11.557 6.145 8.765 -2.9559 -0.5795 -0.5552 7427TIP3 OH278854 9.807 9.203 11.474 -0.1478 -0.2340 -0.1706 7427TIP3 H178855 9.810 9.107 11.474 -2.3307 -0.3539 -0.9232 7427TIP3 H278856 9.735 9.225 11.534 0.3319 0.9462 -0.0019 7428TIP3 OH278857 5.136 11.284 3.178 -0.0206 0.5578 -0.5965 7428TIP3 H178858 5.187 11.313 3.103 1.2158 1.3738 0.5179 7428TIP3 H278859 5.142 11.356 3.241 -0.0916 -0.5321 0.7116 7429TIP3 OH278860 6.973 7.875 13.018 0.0413 0.4517 0.6874 7429TIP3 H178861 6.904 7.923 12.971 -2.1615 -1.3138 1.9031 7429TIP3 H278862 7.005 7.812 12.954 0.6941 1.3889 0.0602 7430TIP3 OH278863 8.545 10.825 12.512 0.6095 -0.2881 0.9799 7430TIP3 H178864 8.584 10.891 12.454 0.7577 -0.7683 0.5247 7430TIP3 H278865 8.583 10.742 12.484 -0.7672 -0.7852 0.4728 7431TIP3 OH278866 7.565 9.188 10.363 -0.2753 -0.8310 -0.1527 7431TIP3 H178867 7.619 9.143 10.427 1.4965 0.9776 -0.2963 7431TIP3 H278868 7.483 9.207 10.410 -0.2992 -2.3682 0.4982 7432TIP3 OH278869 7.013 0.340 9.712 0.2503 -0.2376 -0.4863 7432TIP3 H178870 6.924 0.306 9.725 0.6745 -0.7198 1.4987 7432TIP3 H278871 7.005 0.435 9.721 -0.3569 -0.0969 -2.3093 7433TIP3 OH278872 11.084 0.574 9.101 -0.4629 -0.2150 -0.1819 7433TIP3 H178873 11.103 0.617 9.017 1.0739 -1.2202 -0.3982 7433TIP3 H278874 10.998 0.534 9.089 0.0742 -1.0191 -1.5946 7434TIP3 OH278875 5.192 10.750 9.141 -0.0168 0.2895 -0.4392 7434TIP3 H178876 5.178 10.749 9.047 -0.9924 -0.0335 -0.3043 7434TIP3 H278877 5.284 10.726 9.153 -0.1235 -0.5769 -1.2681 7435TIP3 OH278878 5.173 5.735 10.193 -0.4251 -0.1991 -0.0671 7435TIP3 H178879 5.242 5.768 10.252 -0.2048 -1.9538 0.7057 7435TIP3 H278880 5.171 5.799 10.121 1.5347 0.2703 0.2338 7436TIP3 OH278881 3.711 7.005 9.966 -0.2879 -0.4115 -0.1231 7436TIP3 H178882 3.759 6.934 10.009 -0.2019 -0.6380 -0.5916 7436TIP3 H278883 3.774 7.044 9.905 -0.5871 -0.4802 -0.4800 7437TIP3 OH278884 4.959 10.540 0.549 0.3098 -0.3803 -0.3266 7437TIP3 H178885 5.017 10.526 0.475 -0.3989 1.6437 -1.3373 7437TIP3 H278886 4.871 10.522 0.514 -0.3068 3.0239 -0.8199 7438TIP3 OH278887 0.937 10.272 2.422 0.0379 0.0991 -0.7770 7438TIP3 H178888 1.004 10.281 2.490 0.9675 0.8532 -1.7593 7438TIP3 H278889 0.948 10.184 2.388 -0.5680 -0.3589 0.1587 7439TIP3 OH278890 11.537 3.998 13.540 0.5226 0.3955 -0.1231 7439TIP3 H178891 11.631 3.999 13.555 0.7562 0.2677 -1.4704 7439TIP3 H278892 11.527 3.961 13.452 -0.8137 -0.0179 0.1806 7440TIP3 OH278893 2.921 8.032 0.767 0.2630 -0.0056 0.2314 7440TIP3 H178894 2.962 7.976 0.833 0.9962 0.2290 -0.0104 7440TIP3 H278895 2.833 7.997 0.757 0.7723 -1.2754 -0.0778 7441TIP3 OH278896 11.458 8.455 13.093 0.0513 -0.1724 -0.3065 7441TIP3 H178897 11.405 8.445 13.014 -0.4148 2.1799 -0.3640 7441TIP3 H278898 11.548 8.453 13.062 0.2021 -4.3871 -0.1915 7442TIP3 OH278899 2.097 11.278 1.313 0.1057 -0.2501 0.1167 7442TIP3 H178900 2.067 11.200 1.361 -1.3715 0.7651 0.9188 7442TIP3 H278901 2.023 11.339 1.318 0.1942 0.2404 -2.7431 7443TIP3 OH278902 8.336 9.644 9.656 0.1071 0.1705 -0.2751 7443TIP3 H178903 8.388 9.573 9.693 -0.7549 0.6445 1.9989 7443TIP3 H278904 8.386 9.723 9.675 0.0141 0.3724 -0.8452 7444TIP3 OH278905 5.274 2.864 10.742 0.0180 0.2129 0.4160 7444TIP3 H178906 5.200 2.815 10.778 -1.4483 0.8532 -1.5808 7444TIP3 H278907 5.277 2.839 10.650 3.2235 -0.8580 0.6881 7445TIP3 OH278908 3.560 5.825 12.631 -0.5595 0.1159 0.3460 7445TIP3 H178909 3.647 5.848 12.663 -0.8899 2.1615 -0.0528 7445TIP3 H278910 3.500 5.877 12.685 -1.7835 -2.9052 2.1494 7446TIP3 OH278911 7.686 10.622 4.235 0.1552 -0.2231 0.0711 7446TIP3 H178912 7.759 10.650 4.290 0.7810 0.0655 -0.8920 7446TIP3 H278913 7.727 10.579 4.160 -0.6768 -0.4950 -0.2409 7447TIP3 OH278914 2.992 4.465 9.315 0.4109 -0.3189 -0.1698 7447TIP3 H178915 2.966 4.510 9.395 1.0642 -1.1504 0.5342 7447TIP3 H278916 2.917 4.474 9.257 -0.8027 -1.2010 1.1791 7448TIP3 OH278917 11.474 6.689 9.545 -0.8589 0.1543 -0.3773 7448TIP3 H178918 11.552 6.648 9.582 -0.0619 1.3195 -0.6899 7448TIP3 H278919 11.408 6.620 9.543 0.0594 -0.7581 0.2293 7449TIP3 OH278920 9.981 1.924 -0.017 -0.6705 -0.3912 0.1358 7449TIP3 H178921 9.984 1.892 0.073 -1.3848 -0.2743 0.2029 7449TIP3 H278922 9.956 2.016 -0.010 3.1957 0.8697 0.0884 7450TIP3 OH278923 7.677 9.440 11.156 0.1663 -0.3851 -0.3374 7450TIP3 H178924 7.585 9.448 11.179 0.0461 -1.0360 -0.5727 7450TIP3 H278925 7.714 9.382 11.222 1.2433 2.5932 1.9186 7451TIP3 OH278926 11.429 3.804 2.393 0.1064 0.3095 -0.5346 7451TIP3 H178927 11.431 3.708 2.396 0.5167 0.2143 -2.4941 7451TIP3 H278928 11.507 3.827 2.343 0.7910 1.7730 1.1184 7452TIP3 OH278929 6.985 10.927 9.104 0.1422 -0.0151 -0.1418 7452TIP3 H178930 7.045 10.983 9.054 0.1625 -0.2248 -0.3546 7452TIP3 H278931 7.031 10.910 9.186 -0.4712 1.4837 0.5594 7453TIP3 OH278932 5.472 1.104 0.554 0.1542 0.1457 0.2214 7453TIP3 H178933 5.441 1.073 0.470 1.7078 0.5079 -0.5347 7453TIP3 H278934 5.401 1.157 0.589 -0.4813 0.0469 -0.8948 7454TIP3 OH278935 4.095 9.635 11.231 -0.2519 -0.2436 -0.2960 7454TIP3 H178936 4.046 9.554 11.235 0.1976 -0.6376 -1.8365 7454TIP3 H278937 4.181 9.610 11.196 -0.0369 0.8471 -0.6185 7455TIP3 OH278938 2.610 11.114 0.320 0.6441 -0.2549 -0.1422 7455TIP3 H178939 2.683 11.175 0.333 -0.0477 0.6079 -0.1299 7455TIP3 H278940 2.625 11.045 0.384 1.2209 0.1368 0.1624 7456TIP3 OH278941 2.508 4.835 2.785 0.6851 0.1408 0.0520 7456TIP3 H178942 2.594 4.817 2.823 0.6368 0.3738 0.2801 7456TIP3 H278943 2.452 4.855 2.861 0.4274 -0.0234 -0.0932 7457TIP3 OH278944 1.195 2.714 10.139 -0.0701 -0.0265 -0.2046 7457TIP3 H178945 1.266 2.653 10.158 0.6213 0.4279 -1.2592 7457TIP3 H278946 1.138 2.667 10.079 -1.5630 -0.9805 1.8340 7458TIP3 OH278947 0.105 0.403 10.168 0.6530 0.5105 0.7675 7458TIP3 H178948 0.136 0.362 10.088 -0.9019 -1.2929 1.0202 7458TIP3 H278949 0.027 0.352 10.193 1.3919 0.6265 3.7269 7459TIP3 OH278950 4.913 5.957 9.302 -0.0584 0.1147 0.4359 7459TIP3 H178951 4.940 5.977 9.213 3.0618 -0.1158 1.2241 7459TIP3 H278952 4.900 6.042 9.343 -0.7121 0.2262 0.0226 7460TIP3 OH278953 6.807 3.143 11.218 0.1073 0.5164 -0.4296 7460TIP3 H178954 6.854 3.073 11.263 -1.9218 -0.8621 -0.3205 7460TIP3 H278955 6.854 3.156 11.136 -0.1379 -1.8742 -1.0149 7461TIP3 OH278956 9.903 9.829 12.610 0.3109 0.5499 -0.0687 7461TIP3 H178957 9.998 9.834 12.599 0.2181 -0.1525 -1.3914 7461TIP3 H278958 9.888 9.853 12.701 2.0725 -2.3526 1.1259 7462TIP3 OH278959 11.407 6.952 8.494 0.3769 0.1143 0.2527 7462TIP3 H178960 11.470 6.913 8.555 -0.0997 0.2786 0.8595 7462TIP3 H278961 11.458 7.017 8.446 0.8915 -0.4172 0.0731 7463TIP3 OH278962 8.562 4.442 11.438 -0.4653 -0.3613 0.4899 7463TIP3 H178963 8.496 4.402 11.382 0.9034 0.9323 -2.2983 7463TIP3 H278964 8.540 4.535 11.439 0.1503 -0.2113 1.2131 7464TIP3 OH278965 5.443 7.081 4.330 0.5838 -0.0147 -0.1320 7464TIP3 H178966 5.521 7.087 4.386 -2.0235 -0.6161 4.0608 7464TIP3 H278967 5.423 7.171 4.307 1.0702 0.4290 1.0642 7465TIP3 OH278968 7.052 9.720 2.073 -0.2061 0.1149 0.3437 7465TIP3 H178969 7.124 9.685 2.022 -1.8736 1.3070 -3.1179 7465TIP3 H278970 7.053 9.814 2.055 -1.9058 0.3247 1.1521 7466TIP3 OH278971 7.100 10.122 8.577 0.2434 0.3011 -0.3002 7466TIP3 H178972 7.029 10.183 8.557 0.0812 0.2468 0.1147 7466TIP3 H278973 7.180 10.174 8.567 0.3613 -0.2548 -3.3696 7467TIP3 OH278974 6.248 11.537 8.925 -0.8532 -0.3847 0.3707 7467TIP3 H178975 6.334 11.576 8.911 -0.3943 -1.0067 1.3303 7467TIP3 H278976 6.186 11.610 8.916 -0.2900 -0.0223 -0.8280 7468TIP3 OH278977 8.620 11.178 8.538 0.3740 0.0022 -0.0161 7468TIP3 H178978 8.655 11.267 8.535 -2.6830 1.3522 -3.1344 7468TIP3 H278979 8.544 11.184 8.595 -0.4466 -0.3212 -1.0582 7469TIP3 OH278980 1.899 8.936 12.372 -0.5967 0.1707 0.6470 7469TIP3 H178981 1.849 8.857 12.395 -1.8678 1.2025 1.6169 7469TIP3 H278982 1.990 8.914 12.392 -0.6512 -1.6854 -0.9417 7470TIP3 OH278983 11.587 3.758 10.354 -0.0694 -0.2084 -0.2148 7470TIP3 H178984 11.653 3.702 10.394 0.0825 -0.5794 -0.9533 7470TIP3 H278985 11.550 3.808 10.426 0.5975 -0.4363 0.2909 7471TIP3 OH278986 10.418 9.413 10.318 -0.1774 -0.5997 -0.2110 7471TIP3 H178987 10.377 9.491 10.356 0.3688 -0.8514 0.9237 7471TIP3 H278988 10.353 9.381 10.255 0.1270 1.5197 -1.6963 7472TIP3 OH278989 8.139 6.917 11.221 -0.0322 -0.5715 -0.5770 7472TIP3 H178990 8.106 6.832 11.192 0.0975 -0.1370 -2.0887 7472TIP3 H278991 8.194 6.947 11.149 0.3392 0.5720 0.1529 7473TIP3 OH278992 3.623 1.562 10.680 -0.0883 -0.7395 0.0399 7473TIP3 H178993 3.665 1.477 10.662 0.8308 0.0708 -1.9235 7473TIP3 H278994 3.690 1.626 10.657 -0.6301 0.5595 1.8777 7474TIP3 OH278995 8.677 1.063 11.700 0.1418 -0.0981 0.7656 7474TIP3 H178996 8.597 1.041 11.748 -0.2972 -0.9247 -0.3258 7474TIP3 H278997 8.649 1.075 11.609 1.4329 -1.6384 0.1220 7475TIP3 OH278998 8.382 3.835 12.786 -0.1313 0.1494 -0.0959 7475TIP3 H178999 8.319 3.896 12.747 1.0397 -0.4612 -3.2202 7475TIP3 H279000 8.466 3.860 12.747 0.4097 -3.3950 -1.5328 7476TIP3 OH279001 1.974 7.671 10.469 0.1725 -0.1069 0.5898 7476TIP3 H179002 2.068 7.685 10.457 -0.2602 2.8736 0.0132 7476TIP3 H279003 1.935 7.702 10.387 -1.5933 3.2214 2.5186 7477TIP3 OH279004 0.870 2.893 10.186 -0.1750 -0.6834 0.3419 7477TIP3 H179005 0.858 2.803 10.218 -1.2288 -0.2197 1.3044 7477TIP3 H279006 0.836 2.948 10.256 -1.3637 0.4151 -1.0356 7478TIP3 OH279007 5.342 11.479 10.346 -0.2944 -0.3914 -0.0286 7478TIP3 H179008 5.436 11.490 10.329 -0.5982 0.2535 -1.4856 7478TIP3 H279009 5.333 11.387 10.370 0.8725 -0.1650 1.4217 7479TIP3 OH279010 7.839 5.513 0.178 0.0710 -0.0837 -0.5971 7479TIP3 H179011 7.874 5.573 0.243 2.3059 -0.5689 -1.2787 7479TIP3 H279012 7.796 5.569 0.114 -0.4054 0.5429 0.2477 7480TIP3 OH279013 0.568 7.809 0.585 0.1219 0.5379 -0.3048 7480TIP3 H179014 0.627 7.873 0.625 0.2379 0.1131 0.2202 7480TIP3 H279015 0.623 7.759 0.525 0.3881 -0.0737 0.4253 7481TIP3 OH279016 2.440 7.545 8.630 0.1156 -0.1466 0.6405 7481TIP3 H179017 2.421 7.467 8.682 -1.3269 -1.0063 -1.0662 7481TIP3 H279018 2.458 7.511 8.543 -0.7979 1.4268 -0.2062 7482TIP3 OH279019 8.571 9.759 10.275 0.0747 0.2638 -0.8529 7482TIP3 H179020 8.526 9.687 10.231 -3.4467 0.2940 2.1402 7482TIP3 H279021 8.574 9.733 10.367 -0.0711 3.2552 0.1282 7483TIP3 OH279022 10.407 3.922 12.504 -0.8172 0.1290 0.1157 7483TIP3 H179023 10.319 3.929 12.540 -1.0978 -3.2623 0.3828 7483TIP3 H279024 10.465 3.924 12.580 -1.1149 -2.6494 0.5206 7484TIP3 OH279025 0.751 10.664 9.733 -0.6667 -0.3859 0.4110 7484TIP3 H179026 0.785 10.593 9.679 -0.1235 -1.8923 2.6143 7484TIP3 H279027 0.659 10.642 9.746 -1.4581 1.2544 -1.7496 7485TIP3 OH279028 8.051 2.071 1.754 0.1214 -0.2588 -0.3247 7485TIP3 H179029 7.985 2.136 1.729 1.1826 0.7931 -0.4699 7485TIP3 H279030 8.014 1.988 1.725 -1.1520 0.2959 -0.3833 7486TIP3 OH279031 1.538 8.144 2.753 0.1309 -0.0872 0.6282 7486TIP3 H179032 1.473 8.108 2.693 0.4025 1.2911 -0.5547 7486TIP3 H279033 1.487 8.193 2.817 -0.2694 -2.7048 2.4650 7487TIP3 OH279034 4.578 6.845 10.304 0.0027 -0.1477 0.1189 7487TIP3 H179035 4.533 6.781 10.248 -1.5238 -0.0798 1.1975 7487TIP3 H279036 4.639 6.793 10.356 -0.9635 -0.7133 0.7237 7488TIP3 OH279037 0.843 11.437 11.196 0.6136 -0.2603 0.5013 7488TIP3 H179038 0.933 11.418 11.172 0.2934 -0.1163 -0.9005 7488TIP3 H279039 0.809 11.489 11.123 -1.2927 -2.2995 -0.1689 7489TIP3 OH279040 5.456 0.996 9.587 -0.3608 -0.1310 -0.1050 7489TIP3 H179041 5.510 0.938 9.640 -0.2007 1.0454 1.0545 7489TIP3 H279042 5.454 0.954 9.500 -1.0512 -2.3566 0.9162 7490TIP3 OH279043 2.132 9.690 11.519 0.0881 -0.2518 0.2344 7490TIP3 H179044 2.131 9.682 11.614 -2.9285 3.9195 0.8359 7490TIP3 H279045 2.185 9.768 11.502 1.6948 -1.6552 -1.7427 7491TIP3 OH279046 6.958 10.658 1.800 0.3679 -0.1031 -0.1777 7491TIP3 H179047 6.924 10.608 1.875 -1.6261 -0.9836 -1.5749 7491TIP3 H279048 6.972 10.592 1.732 0.0961 0.9229 -1.2633 7492TIP3 OH279049 9.959 10.868 11.930 0.4322 -0.6860 -0.2770 7492TIP3 H179050 9.877 10.857 11.883 -1.3519 0.2719 2.3992 7492TIP3 H279051 9.984 10.959 11.916 0.3817 -0.6466 -0.1168 7493TIP3 OH279052 6.899 9.381 0.137 -0.1863 -0.0798 0.2486 7493TIP3 H179053 6.919 9.340 0.222 0.3933 -2.2165 -0.8539 7493TIP3 H279054 6.805 9.367 0.126 -0.2776 0.2679 0.5634 7494TIP3 OH279055 0.324 4.013 12.177 0.1871 -0.2755 -0.0288 7494TIP3 H179056 0.335 3.954 12.102 0.6061 -0.2670 0.0237 7494TIP3 H279057 0.330 4.101 12.139 -0.2412 -0.2659 -0.0789 7495TIP3 OH279058 2.287 10.039 13.040 -0.2907 -0.5460 0.1707 7495TIP3 H179059 2.304 10.123 12.997 -0.3499 0.3200 1.7579 7495TIP3 H279060 2.359 9.982 13.011 0.5419 0.4798 0.1614 7496TIP3 OH279061 4.778 10.363 11.377 0.2935 -0.3142 0.2881 7496TIP3 H179062 4.830 10.294 11.418 -1.0014 -2.0164 -0.7968 7496TIP3 H279063 4.835 10.440 11.378 1.7958 -1.3846 1.5248 7497TIP3 OH279064 0.234 4.834 12.006 -0.1658 -0.0421 0.0905 7497TIP3 H179065 0.243 4.928 11.994 -0.8268 -0.1781 -1.9081 7497TIP3 H279066 0.308 4.809 12.060 -0.2403 1.6805 1.0526 7498TIP3 OH279067 9.180 9.214 9.248 0.0378 0.1693 0.0375 7498TIP3 H179068 9.096 9.235 9.290 0.6701 2.4209 0.3117 7498TIP3 H279069 9.164 9.130 9.205 -2.4649 0.6600 -0.1825 7499TIP3 OH279070 1.471 8.624 3.159 0.1500 0.2996 -0.2344 7499TIP3 H179071 1.465 8.649 3.067 -0.4875 0.0141 -0.2762 7499TIP3 H279072 1.381 8.603 3.184 0.5129 -1.0439 0.0471 7500TIP3 OH279073 2.578 7.956 8.104 -0.2864 -0.2034 -0.1699 7500TIP3 H179074 2.485 7.962 8.080 -1.3985 -3.2670 2.7222 7500TIP3 H279075 2.619 7.912 8.030 -1.1129 0.9149 -1.3529 7501TIP3 OH279076 3.907 7.000 13.257 -0.1823 -0.4794 -0.1905 7501TIP3 H179077 3.854 7.068 13.216 1.1653 0.3125 -0.6797 7501TIP3 H279078 3.863 6.918 13.233 -1.2044 0.1504 -0.5248 7502TIP3 OH279079 7.566 0.546 10.582 -0.2147 0.3276 0.0640 7502TIP3 H179080 7.478 0.510 10.589 0.0131 -0.7339 -1.9380 7502TIP3 H279081 7.618 0.496 10.645 -0.5932 -0.6247 -0.3669 7503TIP3 OH279082 3.035 8.916 12.401 0.0387 0.4128 -0.2463 7503TIP3 H179083 2.964 8.952 12.454 -1.5990 -0.1035 -1.9715 7503TIP3 H279084 3.016 8.823 12.395 1.5966 0.0288 0.2780 7504TIP3 OH279085 5.500 6.268 9.460 -0.1159 -0.8681 -0.4575 7504TIP3 H179086 5.528 6.321 9.534 0.2709 1.0661 -1.9120 7504TIP3 H279087 5.557 6.191 9.463 2.1177 0.6983 -0.5561 7505TIP3 OH279088 10.402 7.026 13.078 -0.1804 0.7266 0.8574 7505TIP3 H179089 10.377 6.949 13.130 0.7305 0.4226 0.8679 7505TIP3 H279090 10.376 7.003 12.989 0.5297 0.1860 0.7773 7506TIP3 OH279091 0.474 4.321 0.143 0.6350 -0.1519 0.1785 7506TIP3 H179092 0.534 4.387 0.179 -0.0120 -0.0500 1.1230 7506TIP3 H279093 0.432 4.365 0.069 -0.1234 0.6786 1.0792 7507TIP3 OH279094 8.102 4.387 2.143 0.5960 -0.0422 -0.2940 7507TIP3 H179095 8.028 4.386 2.202 0.2401 1.6590 -0.6581 7507TIP3 H279096 8.068 4.425 2.062 1.3701 -1.1792 -1.1882 7508TIP3 OH279097 10.987 6.305 0.596 0.7179 -0.3285 -0.4862 7508TIP3 H179098 10.907 6.355 0.615 1.2072 1.5371 -2.8264 7508TIP3 H279099 10.959 6.239 0.533 0.8313 -0.3407 -0.5241 7509TIP3 OH279100 3.185 6.990 9.543 0.2003 0.0448 -0.7040 7509TIP3 H179101 3.224 7.014 9.626 0.7271 -0.7055 -0.7268 7509TIP3 H279102 3.234 7.039 9.477 0.9539 -0.7115 -0.7130 7510TIP3 OH279103 0.814 9.566 11.283 1.0880 -0.3521 0.2590 7510TIP3 H179104 0.800 9.631 11.215 -0.7676 1.6090 2.3596 7510TIP3 H279105 0.726 9.543 11.313 1.8406 -0.5520 2.4900 7511TIP3 OH279106 4.897 10.197 8.638 0.7015 0.4226 0.2096 7511TIP3 H179107 4.820 10.174 8.587 1.4795 0.6691 -1.1072 7511TIP3 H279108 4.942 10.114 8.653 1.3424 0.5398 -0.9707 7512TIP3 OH279109 9.347 9.767 11.256 0.0507 0.0715 0.0660 7512TIP3 H179110 9.423 9.736 11.306 -0.9207 1.4126 2.5063 7512TIP3 H279111 9.383 9.837 11.200 0.9123 -0.4795 -0.0856 7513TIP3 OH279112 11.036 3.016 1.581 -0.3676 -0.2762 -0.1056 7513TIP3 H179113 10.980 3.086 1.614 0.2577 0.6608 -0.9776 7513TIP3 H279114 11.114 3.061 1.549 0.2394 -1.4205 -0.2777 7514TIP3 OH279115 3.073 4.213 9.253 -0.1153 0.3490 -0.2151 7514TIP3 H179116 3.061 4.211 9.158 0.6244 -0.4671 -0.2998 7514TIP3 H279117 3.036 4.297 9.280 -0.9720 0.2792 -1.1297 7515TIP3 OH279118 2.768 2.314 11.962 -0.1851 -0.2383 0.1110 7515TIP3 H179119 2.733 2.335 12.048 0.1338 1.6746 -0.1875 7515TIP3 H279120 2.852 2.273 11.979 -0.6922 -1.0633 0.7149 7516TIP3 OH279121 8.771 10.567 9.642 0.3819 0.4684 0.3435 7516TIP3 H179122 8.688 10.594 9.601 0.1172 1.6058 1.5914 7516TIP3 H279123 8.751 10.481 9.679 0.9086 -1.0978 -2.6698 7517TIP3 OH279124 8.057 2.844 10.239 -0.2581 0.0939 -0.0921 7517TIP3 H179125 8.084 2.900 10.166 0.6522 1.5950 1.3277 7517TIP3 H279126 8.087 2.756 10.213 2.3399 0.9814 -0.4663 7518TIP3 OH279127 5.546 10.343 12.570 -0.4689 0.8321 0.7615 7518TIP3 H179128 5.588 10.414 12.521 1.2980 -1.0134 -0.5961 7518TIP3 H279129 5.463 10.329 12.526 1.3568 -1.2526 -2.4764 7519TIP3 OH279130 7.322 9.626 12.482 -0.1557 0.7540 0.5657 7519TIP3 H179131 7.403 9.609 12.530 1.1889 1.3632 -1.3392 7519TIP3 H279132 7.261 9.660 12.548 0.6052 -1.1179 2.3293 7520TIP3 OH279133 7.199 10.490 11.103 0.2413 -0.0698 0.3476 7520TIP3 H179134 7.174 10.401 11.128 -0.0995 -0.4208 -1.1407 7520TIP3 H279135 7.279 10.479 11.052 0.7268 0.5925 0.9293 7521TIP3 OH279136 3.644 4.157 0.332 0.2674 -0.7092 -0.3550 7521TIP3 H179137 3.582 4.123 0.397 -1.0046 0.6446 -0.7961 7521TIP3 H279138 3.667 4.244 0.365 0.9136 -0.6798 -0.8765 7522TIP3 OH279139 7.921 3.513 10.502 0.2481 0.2455 -0.0021 7522TIP3 H179140 7.972 3.563 10.439 1.4136 -0.3301 0.4532 7522TIP3 H279141 7.897 3.576 10.570 -0.9100 0.8424 -0.9204 7523TIP3 OH279142 5.519 9.925 12.122 -0.3030 0.6907 -0.0649 7523TIP3 H179143 5.541 9.991 12.188 -3.2631 0.6086 1.1772 7523TIP3 H279144 5.456 9.968 12.065 -2.5935 -1.0187 0.9888 7524TIP3 OH279145 5.696 2.901 10.907 -0.0653 0.2070 -0.5279 7524TIP3 H179146 5.605 2.874 10.897 0.0035 0.0939 -0.8864 7524TIP3 H279147 5.693 2.995 10.920 -0.2167 0.2384 -0.7980 7525TIP3 OH279148 0.872 5.311 3.124 0.0848 -0.8990 -0.0390 7525TIP3 H179149 0.861 5.339 3.032 -1.2810 0.7681 0.5656 7525TIP3 H279150 0.949 5.360 3.154 -0.0810 -0.6469 -0.0192 7526TIP3 OH279151 7.695 10.290 10.527 -0.5198 0.2065 -0.3433 7526TIP3 H179152 7.602 10.271 10.519 -0.8509 1.5005 0.1719 7526TIP3 H279153 7.739 10.217 10.483 -1.7522 -0.7358 -0.0520 7527TIP3 OH279154 0.968 6.376 2.140 0.3989 0.2668 -0.7701 7527TIP3 H179155 1.012 6.303 2.097 -1.2613 -1.4484 0.2897 7527TIP3 H279156 1.016 6.387 2.222 0.5023 0.1789 -0.8183 7528TIP3 OH279157 0.285 10.543 11.239 0.1373 0.2932 0.0481 7528TIP3 H179158 0.303 10.620 11.184 0.2890 -0.5945 -1.1868 7528TIP3 H279159 0.359 10.538 11.299 -0.1868 1.4662 0.5798 7529TIP3 OH279160 10.257 10.151 8.887 0.3831 0.2390 0.0405 7529TIP3 H179161 10.288 10.241 8.877 -0.0907 0.4693 0.5862 7529TIP3 H279162 10.263 10.134 8.981 -0.9740 0.2291 0.1399 7530TIP3 OH279163 9.164 10.655 0.825 -0.4412 -0.2170 0.4339 7530TIP3 H179164 9.244 10.706 0.841 0.1802 -0.5238 -1.3548 7530TIP3 H279165 9.107 10.715 0.776 -1.5203 0.1351 2.0461 7531TIP3 OH279166 10.987 7.596 3.625 0.2518 -0.0259 -0.2985 7531TIP3 H179167 10.961 7.638 3.543 -1.5442 1.3711 0.9013 7531TIP3 H279168 11.010 7.669 3.683 0.8133 -0.9392 0.6761 7532TIP3 OH279169 7.725 7.706 2.024 -0.7120 0.2447 -0.5368 7532TIP3 H179170 7.737 7.645 2.097 -0.6529 2.2806 1.2350 7532TIP3 H279171 7.814 7.731 1.998 -0.7357 -0.3847 -1.2690 7533TIP3 OH279172 2.354 7.211 9.238 -0.1223 0.4110 0.3695 7533TIP3 H179173 2.341 7.133 9.291 -0.4660 0.2586 0.0716 7533TIP3 H279174 2.447 7.213 9.219 0.0591 0.6694 1.2800 7534TIP3 OH279175 5.153 11.435 3.830 -0.0606 -0.6209 -0.5588 7534TIP3 H179176 5.181 11.516 3.788 -0.1010 -0.3264 -0.0350 7534TIP3 H279177 5.129 11.377 3.758 2.1939 -1.0197 -1.0467 7535TIP3 OH279178 4.321 10.644 12.935 0.0935 -0.3403 -0.1510 7535TIP3 H179179 4.247 10.695 12.903 0.9996 1.4195 0.4230 7535TIP3 H279180 4.281 10.576 12.990 -1.1315 0.1697 -0.3703 7536TIP3 OH279181 2.118 0.833 1.266 -0.0386 0.2300 -0.3142 7536TIP3 H179182 2.063 0.902 1.231 0.7250 1.4988 0.8973 7536TIP3 H279183 2.207 0.865 1.255 0.3624 -0.8437 -0.3095 7537TIP3 OH279184 0.985 7.385 9.077 0.0871 0.0864 0.2657 7537TIP3 H179185 0.900 7.389 9.033 -1.3848 -1.9100 2.6819 7537TIP3 H279186 0.990 7.466 9.127 -0.3274 0.2700 0.0166 7538TIP3 OH279187 6.171 11.012 12.307 0.2868 0.8188 -0.1460 7538TIP3 H179188 6.110 11.021 12.234 1.3195 2.0415 -0.9085 7538TIP3 H279189 6.117 11.028 12.385 -0.7251 -0.0109 -0.6498 7539TIP3 OH279190 5.295 1.709 2.161 -0.5493 0.3230 0.0913 7539TIP3 H179191 5.232 1.649 2.200 -0.2764 -0.0035 0.0374 7539TIP3 H279192 5.314 1.772 2.230 0.4938 -0.6853 0.7486 7540TIP3 OH279193 9.834 7.694 11.821 -0.0681 0.1617 0.1283 7540TIP3 H179194 9.868 7.655 11.901 -0.7652 -0.2843 0.2190 7540TIP3 H279195 9.827 7.620 11.760 1.3192 0.6435 -0.6593 7541TIP3 OH279196 8.237 2.734 8.539 -0.4269 0.0302 -0.2354 7541TIP3 H179197 8.319 2.783 8.529 0.1659 -0.9268 -0.1470 7541TIP3 H279198 8.263 2.649 8.573 -1.5997 0.1718 1.0995 7542TIP3 OH279199 5.201 1.278 9.456 -0.5723 -0.4099 -0.3462 7542TIP3 H179200 5.127 1.236 9.413 -0.5432 -0.7290 -0.0852 7542TIP3 H279201 5.179 1.371 9.455 -1.6581 -0.6059 0.9718 7543TIP3 OH279202 5.373 6.390 10.190 -0.0200 0.6697 0.1969 7543TIP3 H179203 5.425 6.469 10.178 0.6541 0.0766 -1.0144 7543TIP3 H279204 5.347 6.392 10.282 1.8690 1.1795 0.7643 7544TIP3 OH279205 9.626 8.819 11.132 0.2833 -0.2333 0.8117 7544TIP3 H179206 9.650 8.903 11.170 -0.6830 -0.4805 2.0155 7544TIP3 H279207 9.709 8.773 11.121 1.3207 2.0696 -3.0637 7545TIP3 OH279208 4.038 8.095 10.141 -0.1851 -0.2309 0.7341 7545TIP3 H179209 3.980 8.108 10.065 -2.3260 -1.1551 2.1157 7545TIP3 H279210 4.088 8.176 10.146 2.6116 -1.3169 -3.6207 7546TIP3 OH279211 4.022 10.035 1.385 -0.2167 -0.4039 0.0961 7546TIP3 H179212 3.987 9.957 1.341 -0.4081 -0.1670 -0.1766 7546TIP3 H279213 3.982 10.034 1.472 -0.2200 -0.6081 0.0920 7547TIP3 OH279214 0.994 10.478 0.529 -0.5200 -0.3233 0.7840 7547TIP3 H179215 0.907 10.507 0.501 -0.4225 -0.8604 -0.1279 7547TIP3 H279216 0.984 10.384 0.544 -0.3476 -0.2000 1.7322 7548TIP3 OH279217 9.783 2.451 12.758 0.0534 0.6600 0.3263 7548TIP3 H179218 9.857 2.454 12.819 -0.7914 -2.7743 1.7637 7548TIP3 H279219 9.711 2.415 12.810 -1.6908 0.7967 -1.8557 7549TIP3 OH279220 9.437 1.465 9.807 0.0180 0.2644 0.3102 7549TIP3 H179221 9.479 1.389 9.766 1.4910 0.5849 1.1566 7549TIP3 H279222 9.394 1.429 9.885 -1.4430 -0.0822 -0.6144 7550TIP3 OH279223 11.505 10.728 12.390 0.7904 0.0372 0.0027 7550TIP3 H179224 11.455 10.809 12.400 0.9219 0.2556 -1.0285 7550TIP3 H279225 11.550 10.737 12.306 2.2724 -0.3168 0.7111 7551TIP3 OH279226 10.855 6.495 1.679 0.5748 0.1965 0.6766 7551TIP3 H179227 10.863 6.414 1.730 2.2207 -1.0851 -1.4549 7551TIP3 H279228 10.772 6.485 1.631 -0.1455 0.6602 1.7843 7552TIP3 OH279229 5.471 11.571 8.929 -0.5152 -0.5710 0.0117 7552TIP3 H179230 5.523 11.494 8.909 1.6454 1.1779 -1.6960 7552TIP3 H279231 5.490 11.591 9.020 3.3308 0.8770 -0.9013 7553TIP3 OH279232 9.231 6.922 12.844 -0.5746 0.2584 -0.3117 7553TIP3 H179233 9.290 6.848 12.829 -0.4788 0.5195 -1.2533 7553TIP3 H279234 9.144 6.882 12.854 -0.6249 0.0546 -1.4650 7554TIP3 OH279235 3.909 0.394 9.166 -0.1218 -0.5608 0.3626 7554TIP3 H179236 3.986 0.451 9.168 0.8712 -1.8919 2.0676 7554TIP3 H279237 3.847 0.440 9.108 1.8439 0.6301 -0.9186 7555TIP3 OH279238 6.792 1.657 13.396 0.8831 -0.3504 0.7956 7555TIP3 H179239 6.854 1.694 13.459 0.7258 -0.4583 1.0167 7555TIP3 H279240 6.831 1.674 13.310 -0.2404 2.4355 0.7162 7556TIP3 OH279241 5.312 1.562 13.217 -0.0166 -0.1503 -0.3565 7556TIP3 H179242 5.360 1.619 13.277 -0.2664 -0.4530 0.1378 7556TIP3 H279243 5.363 1.565 13.136 1.1960 -0.9426 0.3463 7557TIP3 OH279244 4.938 2.504 11.651 -0.2686 0.5206 -0.0185 7557TIP3 H179245 5.033 2.496 11.665 -0.0735 2.4421 -0.0590 7557TIP3 H279246 4.928 2.518 11.557 -0.4786 1.5955 0.1557 7558TIP3 OH279247 11.226 1.396 9.440 0.0622 0.0102 0.0807 7558TIP3 H179248 11.168 1.449 9.496 -0.3701 -0.1687 -0.1955 7558TIP3 H279249 11.166 1.340 9.390 0.4681 -0.0778 -0.3079 7559TIP3 OH279250 6.455 7.429 13.083 0.1486 1.0817 -0.3030 7559TIP3 H179251 6.496 7.476 13.010 2.1282 1.9221 1.2557 7559TIP3 H279252 6.408 7.357 13.042 0.6046 1.9377 -2.4497 7560TIP3 OH279253 8.092 11.364 10.320 0.0378 -0.9554 0.4202 7560TIP3 H179254 8.111 11.279 10.361 0.4709 -1.4230 -0.6852 7560TIP3 H279255 8.167 11.419 10.342 0.5784 -1.4026 -0.2222 7561TIP3 OH279256 9.653 10.957 8.836 -0.6599 0.5055 -0.0165 7561TIP3 H179257 9.653 11.047 8.804 -0.6588 -0.1469 -1.9272 7561TIP3 H279258 9.724 10.955 8.901 -0.3683 1.7588 -0.2679 7562TIP3 OH279259 4.514 0.312 11.675 0.5577 -0.5953 -0.1867 7562TIP3 H179260 4.571 0.357 11.737 0.2508 0.1001 -0.3947 7562TIP3 H279261 4.465 0.382 11.632 -3.1979 -1.2401 2.5585 7563TIP3 OH279262 0.138 3.495 3.711 -0.1119 0.2165 -0.0540 7563TIP3 H179263 0.043 3.507 3.710 -0.0881 0.4268 -0.0205 7563TIP3 H279264 0.172 3.581 3.737 0.1165 0.3258 -0.7076 7564TIP3 OH279265 5.336 7.056 9.714 -0.2578 -0.3769 0.4351 7564TIP3 H179266 5.272 6.984 9.711 -0.3989 -0.3594 2.0324 7564TIP3 H279267 5.401 7.027 9.778 0.1328 0.5618 0.4749 7565TIP3 OH279268 0.418 7.996 10.547 -0.6165 0.3676 -0.0823 7565TIP3 H179269 0.415 8.084 10.511 -3.8483 0.4209 0.0902 7565TIP3 H279270 0.491 7.998 10.609 -0.0493 2.6046 -0.7360 7566TIP3 OH279271 4.673 9.049 13.029 -0.2426 0.6229 0.2198 7566TIP3 H179272 4.742 9.103 12.991 1.2725 -1.7278 -0.5749 7566TIP3 H279273 4.716 8.966 13.049 -2.6480 -0.6096 0.6169 7567TIP3 OH279274 4.792 11.126 8.320 0.0579 -0.6786 0.4891 7567TIP3 H179275 4.837 11.066 8.379 2.2666 0.3296 -0.0742 7567TIP3 H279276 4.795 11.084 8.235 3.5994 0.9950 -0.3967 7568TIP3 OH279277 9.707 3.482 3.842 -0.0184 0.6837 0.0818 7568TIP3 H179278 9.801 3.486 3.861 -0.2258 1.6648 0.9996 7568TIP3 H279279 9.699 3.516 3.753 0.5648 -0.0732 -0.2682 7569TIP3 OH279280 1.406 0.952 13.123 0.1732 0.3080 0.1229 7569TIP3 H179281 1.427 0.947 13.216 -0.1755 -0.6627 0.1627 7569TIP3 H279282 1.429 1.041 13.097 -1.3914 1.1743 1.5466 7570TIP3 OH279283 5.404 9.658 11.503 -0.8306 -0.0105 -0.3205 7570TIP3 H179284 5.429 9.645 11.411 0.2367 -0.8143 0.0578 7570TIP3 H279285 5.315 9.623 11.509 -0.2983 -1.5304 -0.7162 7571TIP3 OH279286 0.828 7.309 10.497 0.3649 -0.2119 0.6880 7571TIP3 H179287 0.878 7.389 10.481 -1.1209 0.6453 0.1476 7571TIP3 H279288 0.746 7.339 10.536 0.2927 -1.5912 1.6718 7572TIP3 OH279289 4.028 4.862 3.222 0.1833 -0.0444 -0.1053 7572TIP3 H179290 4.039 4.917 3.145 0.9907 1.9538 1.3674 7572TIP3 H279291 4.032 4.922 3.296 1.6341 -2.1056 1.6389 7573TIP3 OH279292 9.026 6.530 2.152 0.1693 0.0981 1.0526 7573TIP3 H179293 9.065 6.531 2.239 1.1698 -0.1932 0.6166 7573TIP3 H279294 8.951 6.471 2.160 0.9583 -0.8803 1.4245 7574TIP3 OH279295 1.706 1.254 12.885 0.3696 -0.5043 0.2277 7574TIP3 H179296 1.782 1.311 12.890 1.0432 -1.2701 -0.8116 7574TIP3 H279297 1.644 1.302 12.831 0.7070 -0.5084 -0.1672 7575TIP3 OH279298 2.507 2.294 10.619 -0.2201 0.6345 -0.1629 7575TIP3 H179299 2.447 2.233 10.661 1.9687 -1.9779 -0.5238 7575TIP3 H279300 2.493 2.281 10.525 0.7523 0.0977 -0.2478 7576TIP3 OH279301 3.358 3.573 9.602 -0.4039 -0.4659 -0.1650 7576TIP3 H179302 3.263 3.584 9.611 -0.5461 -0.8904 -1.0509 7576TIP3 H279303 3.394 3.607 9.684 -1.3607 -0.9029 0.4491 7577TIP3 OH279304 4.366 3.695 9.289 0.0783 0.3473 0.1491 7577TIP3 H179305 4.380 3.623 9.228 -1.7850 -0.0418 0.1171 7577TIP3 H279306 4.336 3.768 9.235 -0.5460 0.3363 0.4772 7578TIP3 OH279307 8.208 11.055 9.639 0.0716 -0.2482 0.9807 7578TIP3 H179308 8.178 11.042 9.549 3.3129 -0.1488 -0.2871 7578TIP3 H279309 8.170 11.138 9.665 -1.4829 -0.6021 -0.0371 7579TIP3 OH279310 10.104 3.049 10.399 -0.2068 -0.3622 0.0936 7579TIP3 H179311 10.121 2.982 10.466 0.2323 -0.3486 -0.0009 7579TIP3 H279312 10.126 3.132 10.442 0.1231 -0.3572 -0.0761 7580TIP3 OH279313 7.890 7.516 12.642 -0.2052 -0.5314 -0.0596 7580TIP3 H179314 7.954 7.489 12.576 -0.0406 1.5593 -0.8631 7580TIP3 H279315 7.835 7.439 12.656 2.0132 -2.1724 0.1163 7581TIP3 OH279316 0.162 1.937 0.340 -0.0112 0.0243 0.1873 7581TIP3 H179317 0.171 2.021 0.295 0.3967 -0.0652 0.0969 7581TIP3 H279318 0.158 1.960 0.433 2.5572 0.0336 0.3810 7582TIP3 OH279319 5.912 8.943 1.802 0.6117 0.6117 -0.5451 7582TIP3 H179320 5.990 8.997 1.805 -0.1846 1.9593 -2.5998 7582TIP3 H279321 5.859 8.979 1.731 -2.8588 1.0632 2.0004 7583TIP3 OH279322 8.083 9.707 12.181 -0.0336 -0.4816 0.1823 7583TIP3 H179323 7.999 9.728 12.142 0.1948 -0.8127 -0.4956 7583TIP3 H279324 8.079 9.745 12.269 -0.2318 1.0056 -0.4397 7584TIP3 OH279325 11.384 8.332 9.617 0.4851 0.3987 0.0559 7584TIP3 H179326 11.309 8.380 9.583 0.3903 0.0382 -0.2468 7584TIP3 H279327 11.442 8.322 9.542 0.4081 -0.1438 0.0605 7585TIP3 OH279328 6.456 7.751 8.498 0.2221 -0.4492 0.1551 7585TIP3 H179329 6.401 7.746 8.577 1.2970 -1.0407 0.8895 7585TIP3 H279330 6.434 7.835 8.459 -0.9454 -0.5139 0.6185 7586TIP3 OH279331 10.692 10.422 9.290 0.4307 -0.3671 -0.5545 7586TIP3 H179332 10.752 10.423 9.365 0.7369 -3.7399 -0.6052 7586TIP3 H279333 10.633 10.496 9.306 2.0327 0.5429 1.6617 7587TIP3 OH279334 8.788 8.021 10.363 0.0321 0.0750 -0.4749 7587TIP3 H179335 8.808 8.006 10.455 1.0320 -0.2348 -0.7323 7587TIP3 H279336 8.826 7.946 10.317 0.1376 0.5606 -1.2003 7588TIP3 OH279337 9.990 3.193 12.571 0.6136 -0.0398 0.2222 7588TIP3 H179338 10.078 3.173 12.539 1.0147 0.3857 1.0292 7588TIP3 H279339 9.944 3.109 12.570 1.4078 -0.4916 0.9431 7589TIP3 OH279340 0.434 9.651 9.643 -0.0903 -0.2104 0.5439 7589TIP3 H179341 0.465 9.585 9.704 1.8180 -2.7007 -2.8099 7589TIP3 H279342 0.401 9.601 9.568 -0.6665 2.6428 -1.2626 7590TIP3 OH279343 7.259 8.083 12.703 -0.1613 -0.3510 0.3845 7590TIP3 H179344 7.261 8.178 12.690 2.2453 -0.5397 -1.1519 7590TIP3 H279345 7.263 8.072 12.798 1.0036 1.1120 0.5418 7591TIP3 OH279346 7.057 7.790 0.827 0.4517 -0.0429 0.1058 7591TIP3 H179347 7.113 7.789 0.904 0.9259 0.3011 -0.2283 7591TIP3 H279348 7.020 7.878 0.825 0.9089 0.1433 -0.3869 7592TIP3 OH279349 5.926 2.965 12.426 0.1078 0.5715 0.9971 7592TIP3 H179350 5.951 2.880 12.388 -0.6018 0.4535 0.7905 7592TIP3 H279351 5.989 2.977 12.498 0.1817 -0.1599 1.0714 7593TIP3 OH279352 7.614 11.029 8.506 0.6212 -0.3601 -0.1331 7593TIP3 H179353 7.602 10.961 8.439 -1.5689 1.0899 -1.3423 7593TIP3 H279354 7.532 11.028 8.556 0.2762 1.7692 -0.5894 7594TIP3 OH279355 5.188 0.449 9.773 0.4651 -0.2381 0.5584 7594TIP3 H179356 5.272 0.445 9.819 1.1618 -0.8510 -0.7043 7594TIP3 H279357 5.123 0.422 9.838 1.3883 -0.8217 1.2609 7595TIP3 OH279358 7.018 3.564 1.711 -0.4937 0.5280 -0.5877 7595TIP3 H179359 7.078 3.491 1.727 0.0901 1.1464 0.1394 7595TIP3 H279360 7.003 3.603 1.798 -0.7686 1.2948 -0.9620 7596TIP3 OH279361 10.394 3.667 9.760 -0.1223 -0.1152 0.1389 7596TIP3 H179362 10.318 3.716 9.730 0.3763 0.5991 0.0274 7596TIP3 H279363 10.388 3.583 9.713 -1.5931 -0.6341 1.1815 7597TIP3 OH279364 4.550 7.754 13.044 -0.0452 0.0174 0.5193 7597TIP3 H179365 4.533 7.730 12.953 0.8448 2.0536 -0.2461 7597TIP3 H279366 4.598 7.679 13.080 0.4743 -0.4151 -0.9815 7598TIP3 OH279367 0.571 0.607 0.445 0.0011 -0.0363 -0.0434 7598TIP3 H179368 0.514 0.611 0.368 -0.0353 0.3632 0.0003 7598TIP3 H279369 0.626 0.531 0.430 -0.4142 -0.3138 -0.1795 7599TIP3 OH279370 8.669 10.229 11.430 -0.2146 -0.1706 0.0925 7599TIP3 H179371 8.737 10.225 11.364 -0.0707 -1.0626 0.2882 7599TIP3 H279372 8.589 10.247 11.381 0.0555 0.2621 -0.1987 7600TIP3 OH279373 3.255 0.856 10.497 -0.1036 -0.6655 -0.2120 7600TIP3 H179374 3.302 0.930 10.458 0.4382 -0.9030 -0.0158 7600TIP3 H279375 3.319 0.815 10.555 -0.7086 -0.6783 0.4628 7601TIP3 OH279376 9.663 11.479 10.562 0.3855 -0.7098 -0.2747 7601TIP3 H179377 9.576 11.495 10.525 0.0228 1.9404 1.4700 7601TIP3 H279378 9.703 11.416 10.502 -2.0392 -0.5885 -2.1810 7602TIP3 OH279379 3.817 10.767 9.420 -0.3967 0.5005 -0.6205 7602TIP3 H179380 3.745 10.830 9.427 1.8614 3.1046 1.3694 7602TIP3 H279381 3.862 10.773 9.504 1.0066 -2.5558 -1.0300 7603TIP3 OH279382 3.834 8.173 3.313 0.6639 -0.3758 0.2747 7603TIP3 H179383 3.803 8.093 3.271 -2.2215 0.6055 0.3482 7603TIP3 H279384 3.877 8.143 3.393 0.4456 -1.8911 -0.1492 7604TIP3 OH279385 9.171 7.465 0.265 -0.4395 0.5607 -0.0318 7604TIP3 H179386 9.159 7.497 0.175 3.7349 0.1607 -0.9551 7604TIP3 H279387 9.258 7.496 0.290 -0.5636 -1.1677 3.1018 7605TIP3 OH279388 3.358 0.268 9.817 -0.2853 -0.4474 -0.2182 7605TIP3 H179389 3.382 0.179 9.840 1.5624 -0.1218 -0.6643 7605TIP3 H279390 3.379 0.320 9.895 1.3419 -0.0433 -0.8781 7606TIP3 OH279391 0.598 1.876 11.527 0.6804 0.3987 -0.5363 7606TIP3 H179392 0.567 1.807 11.468 -1.2627 1.9290 -1.4113 7606TIP3 H279393 0.686 1.849 11.551 0.9712 -1.0667 -2.9494 7607TIP3 OH279394 9.533 4.422 1.286 0.4730 0.4497 0.0281 7607TIP3 H179395 9.440 4.442 1.274 0.4275 0.4037 0.3038 7607TIP3 H279396 9.577 4.506 1.273 0.4034 0.4534 -0.1994 7608TIP3 OH279397 7.736 0.473 9.827 -0.2570 -0.8310 0.2007 7608TIP3 H179398 7.651 0.517 9.827 -1.6504 -3.2640 0.8435 7608TIP3 H279399 7.727 0.406 9.895 2.2781 -1.0402 0.4136 7609TIP3 OH279400 10.702 9.074 10.158 0.2151 0.4388 -0.4241 7609TIP3 H179401 10.624 9.030 10.193 0.5206 -1.2900 -1.7586 7609TIP3 H279402 10.775 9.022 10.190 0.8206 1.8014 0.4685 7610TIP3 OH279403 8.161 0.578 10.511 -0.3328 0.3586 -0.7322 7610TIP3 H179404 8.070 0.584 10.481 -0.3985 -0.5154 -0.7366 7610TIP3 H279405 8.191 0.669 10.515 -1.9483 0.8713 1.5956 7611TIP3 OH279406 6.402 4.533 10.283 -0.3089 0.0584 0.0509 7611TIP3 H179407 6.408 4.625 10.308 -0.1735 0.2924 -0.8354 7611TIP3 H279408 6.356 4.533 10.200 0.8107 -0.5580 -0.6010 7612TIP3 OH279409 9.976 11.020 10.814 -0.4153 -0.5425 -0.7810 7612TIP3 H179410 10.009 10.934 10.839 -0.6080 -0.1509 0.9692 7612TIP3 H279411 10.031 11.047 10.741 -0.8059 -2.4250 -1.8215 7613TIP3 OH279412 9.009 11.559 10.953 0.4713 0.3534 -0.1863 7613TIP3 H179413 9.035 11.644 10.987 -0.1110 0.6867 -0.5610 7613TIP3 H279414 8.990 11.575 10.860 3.6154 -0.8387 -1.1789 7614TIP3 OH279415 0.079 1.462 0.218 0.0116 1.1526 0.2176 7614TIP3 H179416 0.002 1.406 0.212 0.7970 0.0703 -0.0904 7614TIP3 H279417 0.133 1.437 0.142 1.0424 1.2962 0.8824 7615TIP3 OH279418 8.293 1.076 11.510 -0.2718 -0.6061 0.1687 7615TIP3 H179419 8.224 1.010 11.506 -0.5415 -0.3482 0.4438 7615TIP3 H279420 8.259 1.150 11.459 -0.5475 -0.1722 0.9614 7616TIP3 OH279421 1.648 1.082 0.146 -0.0543 0.0470 -0.2175 7616TIP3 H179422 1.645 1.137 0.068 0.5789 -0.8921 -0.9233 7616TIP3 H279423 1.671 1.142 0.217 -1.6080 1.1040 -0.5440 7617TIP3 OH279424 9.101 8.493 9.561 -0.1305 0.6053 0.0466 7617TIP3 H179425 9.142 8.407 9.548 -1.3149 0.0990 -0.4168 7617TIP3 H279426 9.113 8.537 9.477 -1.8933 -0.1503 -0.6484 7618TIP3 OH279427 7.670 10.584 1.611 0.0989 0.0071 -0.3979 7618TIP3 H179428 7.643 10.511 1.554 0.0909 -0.2579 -0.0542 7618TIP3 H279429 7.637 10.662 1.566 -2.1654 -0.3561 0.5071 7619TIP3 OH279430 8.079 8.636 11.417 -0.3448 -0.0031 -0.1399 7619TIP3 H179431 8.010 8.697 11.390 0.2504 1.4788 1.5133 7619TIP3 H279432 8.033 8.557 11.445 -1.2770 0.4874 -0.2747 7620TIP3 OH279433 6.546 6.795 8.845 -0.4749 -0.7198 -0.3921 7620TIP3 H179434 6.511 6.810 8.758 -1.6137 1.0428 0.3227 7620TIP3 H279435 6.500 6.716 8.876 -2.5964 0.5383 -0.1586 7621TIP3 OH279436 0.006 1.360 12.887 0.5196 0.4577 0.0119 7621TIP3 H179437 -0.029 1.272 12.898 -0.2199 -0.1698 -5.1317 7621TIP3 H279438 0.100 1.347 12.874 0.3304 0.2787 -1.3155 7622TIP3 OH279439 8.071 0.478 12.145 -0.0304 0.0554 0.6659 7622TIP3 H179440 8.114 0.426 12.213 -0.7422 -0.0622 1.0341 7622TIP3 H279441 8.055 0.417 12.073 0.3432 0.0818 0.5592 7623TIP3 OH279442 8.038 6.076 9.930 0.1771 1.1618 -0.0044 7623TIP3 H179443 7.982 6.003 9.958 1.8832 -0.2606 -0.1459 7623TIP3 H279444 8.065 6.052 9.841 2.0374 1.1629 0.5317 7624TIP3 OH279445 11.059 8.073 11.708 -0.6655 0.0427 0.7082 7624TIP3 H179446 11.011 8.145 11.750 -1.6063 0.4524 -0.9930 7624TIP3 H279447 11.137 8.115 11.671 0.3152 -0.3693 2.1870 7625TIP3 OH279448 11.171 5.371 9.391 0.0301 -0.2167 0.1512 7625TIP3 H179449 11.187 5.464 9.376 -3.5400 0.3767 -1.0796 7625TIP3 H279450 11.112 5.345 9.320 -0.9618 -2.8179 1.7724 7626TIP3 OH279451 0.822 1.431 11.617 0.4130 -0.6298 0.0717 7626TIP3 H179452 0.832 1.437 11.712 -0.9110 0.6912 0.1696 7626TIP3 H279453 0.868 1.508 11.583 1.3301 -1.3748 -0.4157 7627TIP3 OH279454 0.122 9.684 12.580 0.7525 -0.4134 -0.3113 7627TIP3 H179455 0.100 9.591 12.579 -2.2374 0.1732 -1.8734 7627TIP3 H279456 0.162 9.699 12.494 -1.1883 0.1376 -1.1740 7628TIP3 OH279457 4.604 4.155 12.892 0.4208 0.3936 0.2636 7628TIP3 H179458 4.585 4.135 12.984 2.1619 1.8346 1.0051 7628TIP3 H279459 4.618 4.250 12.891 -1.3116 0.7087 -1.8682 7629TIP3 OH279460 4.633 9.242 1.111 0.2076 0.2640 0.4048 7629TIP3 H179461 4.586 9.321 1.087 -0.2775 -0.1597 -0.0742 7629TIP3 H279462 4.615 9.230 1.204 -0.0130 0.5180 0.3939 7630TIP3 OH279463 0.037 9.551 11.702 0.8863 0.2213 -0.2219 7630TIP3 H179464 0.073 9.640 11.703 -1.0189 1.0744 -1.6019 7630TIP3 H279465 -0.042 9.556 11.756 0.2856 -0.3906 -1.0204 7631TIP3 OH279466 2.949 1.267 11.061 -0.2275 -0.0920 0.4401 7631TIP3 H179467 2.858 1.254 11.035 -0.3732 -0.5706 1.1532 7631TIP3 H279468 2.952 1.236 11.152 0.3037 1.2954 0.9199 7632TIP3 OH279469 8.149 10.146 9.624 -0.4558 -0.3055 0.6116 7632TIP3 H179470 8.078 10.175 9.681 -1.2992 -0.8353 -0.1433 7632TIP3 H279471 8.107 10.087 9.561 0.5279 -0.0690 -0.2916 7633TIP3 OH279472 9.650 3.105 10.742 0.1547 -0.7845 -0.2910 7633TIP3 H179473 9.673 3.113 10.649 -0.8640 1.0835 -0.4151 7633TIP3 H279474 9.562 3.141 10.748 -0.3149 -2.0629 1.2202 7634TIP3 OH279475 0.134 1.308 10.458 -0.0166 -0.5853 -0.1589 7634TIP3 H179476 0.042 1.281 10.465 0.2774 -1.4208 0.6797 7634TIP3 H279477 0.180 1.251 10.519 0.7452 1.3633 1.1903 7635TIP3 OH279478 6.403 11.057 10.492 0.8178 0.4967 0.4307 7635TIP3 H179479 6.370 11.000 10.562 1.9743 -0.4359 0.2433 7635TIP3 H279480 6.498 11.045 10.495 0.9475 1.2248 -0.6438 7636TIP3 OH279481 1.344 0.809 10.445 -0.3568 0.0689 0.2137 7636TIP3 H179482 1.294 0.851 10.515 -1.2587 -0.1458 -0.2880 7636TIP3 H279483 1.323 0.860 10.367 1.2412 0.7813 0.2211 7637TIP3 OH279484 7.102 5.220 0.787 0.0046 -0.5462 -0.3707 7637TIP3 H179485 7.194 5.212 0.813 0.0816 2.4434 0.7149 7637TIP3 H279486 7.101 5.196 0.695 1.5144 -2.3379 0.0059 7638TIP3 OH279487 0.179 11.373 12.870 0.7421 0.0502 0.2677 7638TIP3 H179488 0.199 11.301 12.810 -0.4220 1.0943 -1.4478 7638TIP3 H279489 0.092 11.353 12.904 0.6502 0.3629 0.2205 7639TIP3 OH279490 3.958 11.580 8.628 -0.5600 0.1599 -0.6016 7639TIP3 H179491 3.939 11.487 8.644 1.6865 -0.3101 -0.3398 7639TIP3 H279492 3.885 11.626 8.671 -2.4624 -1.4576 -1.9043 7640TIP3 OH279493 5.692 8.826 4.647 -0.6731 -0.3528 -0.0556 7640TIP3 H179494 5.769 8.872 4.679 -1.0047 -0.0274 0.2915 7640TIP3 H279495 5.620 8.858 4.703 -1.3773 0.6270 -1.4638 7641TIP3 OH279496 2.661 1.422 3.275 0.1438 0.1986 -0.4386 7641TIP3 H179497 2.754 1.414 3.295 0.2269 -0.7232 -1.1002 7641TIP3 H279498 2.623 1.459 3.355 0.8627 -0.8110 0.4208 7642TIP3 OH279499 4.181 10.563 12.138 -0.7420 -0.3950 0.3603 7642TIP3 H179500 4.143 10.651 12.135 -1.3830 -0.6598 -3.2168 7642TIP3 H279501 4.233 10.556 12.059 -0.6133 -3.2214 0.5847 7643TIP3 OH279502 7.241 0.639 10.558 -0.1173 -0.1678 -0.1842 7643TIP3 H179503 7.301 0.672 10.625 -0.0651 0.3562 -0.4877 7643TIP3 H279504 7.167 0.700 10.560 0.3455 0.4628 -1.3099 7644TIP3 OH279505 11.039 11.127 2.088 -0.1802 0.0969 -0.2660 7644TIP3 H179506 11.035 11.218 2.117 -0.1898 0.2169 -0.6323 7644TIP3 H279507 10.950 11.094 2.096 -0.0208 -0.1470 0.6808 7645TIP3 OH279508 4.267 9.360 9.349 0.1346 0.1213 0.1399 7645TIP3 H179509 4.220 9.311 9.417 0.8458 -1.0025 -0.1372 7645TIP3 H279510 4.199 9.392 9.290 -0.3284 -1.4204 -0.2139 7646TIP3 OH279511 10.078 10.814 10.948 -0.3190 0.6183 -0.4807 7646TIP3 H179512 10.080 10.787 11.040 1.0667 -2.7515 -1.3438 7646TIP3 H279513 10.167 10.844 10.929 -0.3469 0.4239 -0.9335 7647TIP3 OH279514 6.277 3.063 4.016 0.2900 0.1367 -0.3536 7647TIP3 H179515 6.264 3.010 3.938 -0.1561 -0.2608 -0.0145 7647TIP3 H279516 6.243 3.010 4.088 0.6913 0.4982 0.1130 7648TIP3 OH279517 9.249 4.955 3.579 0.8502 0.2577 0.1494 7648TIP3 H179518 9.258 4.946 3.484 0.3488 1.2708 -0.0041 7648TIP3 H279519 9.252 4.865 3.612 1.4235 -0.0816 -0.7852 7649TIP3 OH279520 10.653 5.988 0.306 0.0792 -0.6775 0.6342 7649TIP3 H179521 10.651 5.923 0.377 0.2763 -1.2201 0.1467 7649TIP3 H279522 10.745 6.017 0.303 0.6669 -2.5270 -1.0615 7650TIP3 OH279523 9.373 3.939 8.760 -0.0525 0.3206 0.0846 7650TIP3 H179524 9.348 3.854 8.723 0.9245 -0.1743 0.5170 7650TIP3 H279525 9.367 3.927 8.855 0.2034 0.6940 0.1537 7651TIP3 OH279526 11.002 6.536 10.533 0.3754 -0.3419 -0.1479 7651TIP3 H179527 10.918 6.578 10.516 -0.1026 -0.8081 0.9339 7651TIP3 H279528 11.067 6.598 10.501 -0.3240 0.9759 0.8751 7652TIP3 OH279529 6.273 3.814 10.428 -0.2362 -0.1781 0.0266 7652TIP3 H179530 6.367 3.799 10.438 -0.4465 -0.4057 2.1437 7652TIP3 H279531 6.243 3.744 10.370 0.4313 -2.0735 1.8274 7653TIP3 OH279532 8.551 9.057 10.403 0.6069 -0.0247 0.4417 7653TIP3 H179533 8.458 9.036 10.394 0.9907 -1.5372 -0.3962 7653TIP3 H279534 8.573 9.032 10.493 -0.0639 1.6294 1.1097 7654TIP3 OH279535 1.051 7.243 10.289 -0.2976 0.1193 0.2831 7654TIP3 H179536 1.060 7.159 10.335 -0.1113 0.4439 0.8445 7654TIP3 H279537 1.000 7.298 10.348 0.0342 0.5808 0.1451 7655TIP3 OH279538 8.650 11.479 10.514 0.1221 0.5652 0.6080 7655TIP3 H179539 8.608 11.428 10.445 0.8213 -1.9770 1.9566 7655TIP3 H279540 8.732 11.509 10.475 0.1679 -0.2064 0.0912 7656TIP3 OH279541 9.077 7.414 9.771 0.2818 -0.4494 0.0246 7656TIP3 H179542 9.107 7.502 9.748 -0.5418 -0.1898 -0.0952 7656TIP3 H279543 9.149 7.356 9.745 1.2559 0.2698 1.0522 7657TIP3 OH279544 7.568 8.018 12.714 0.3122 0.2663 0.1088 7657TIP3 H179545 7.486 8.061 12.687 -0.8878 -0.9198 1.6226 7657TIP3 H279546 7.607 7.987 12.633 -2.6338 -2.3705 -0.5142 7658TIP3 OH279547 9.940 9.676 12.379 0.1708 -0.4213 0.2849 7658TIP3 H179548 9.975 9.646 12.462 -1.2006 -1.0192 0.6752 7658TIP3 H279549 9.911 9.766 12.395 -0.1646 -0.5638 0.4765 7659TIP3 OH279550 9.592 10.569 10.184 0.1541 0.2529 0.6811 7659TIP3 H179551 9.530 10.565 10.256 -0.7943 -1.1355 -0.1500 7659TIP3 H279552 9.563 10.500 10.124 2.8343 -0.8786 0.5308 7660TIP3 OH279553 9.721 11.114 0.317 -0.0980 0.0027 -0.0765 7660TIP3 H179554 9.789 11.088 0.254 -0.7637 0.4166 -0.9904 7660TIP3 H279555 9.643 11.128 0.263 -0.8315 -0.1718 0.9231 7661TIP3 OH279556 4.346 6.402 9.888 0.2496 0.6299 -0.6023 7661TIP3 H179557 4.432 6.387 9.927 0.2787 1.2353 -0.4281 7661TIP3 H279558 4.345 6.495 9.866 -1.5101 1.3910 2.2124 7662TIP3 OH279559 7.409 2.101 12.128 -1.2379 0.0549 0.0896 7662TIP3 H179560 7.458 2.051 12.193 -3.2261 -1.0125 0.8389 7662TIP3 H279561 7.448 2.189 12.131 0.5463 -0.7039 0.6807 7663TIP3 OH279562 2.059 5.331 11.200 -0.1031 -0.1824 -0.3535 7663TIP3 H179563 1.994 5.399 11.181 -0.0147 0.0854 0.2821 7663TIP3 H279564 2.009 5.261 11.242 0.0351 0.0745 0.2448 7664TIP3 OH279565 8.822 0.299 11.446 0.0054 -0.2764 -0.2100 7664TIP3 H179566 8.789 0.353 11.374 -1.1897 -2.2968 -1.2409 7664TIP3 H279567 8.749 0.296 11.509 0.2058 -0.3718 0.0189 7665TIP3 OH279568 2.632 0.054 11.852 -0.2382 -0.2543 -0.3414 7665TIP3 H179569 2.718 0.098 11.849 -0.8732 1.1397 0.7139 7665TIP3 H279570 2.637 -0.011 11.782 1.6925 -0.2340 -0.2959 7666TIP3 OH279571 3.506 6.974 9.021 -0.0495 0.3255 0.0722 7666TIP3 H179572 3.521 6.880 9.016 -1.6992 0.0903 -0.8718 7666TIP3 H279573 3.422 6.988 8.979 0.0511 2.2088 0.4018 7667TIP3 OH279574 6.245 9.434 8.512 0.0582 0.6319 0.3134 7667TIP3 H179575 6.175 9.494 8.539 -0.5105 -0.1979 0.7155 7667TIP3 H279576 6.309 9.439 8.584 0.6088 1.6654 -0.2228 7668TIP3 OH279577 10.079 5.267 2.838 -0.4317 -0.2560 -0.0998 7668TIP3 H179578 10.154 5.230 2.885 -0.5540 0.5421 0.7411 7668TIP3 H279579 10.013 5.198 2.841 0.7143 -1.5387 -2.0895 7669TIP3 OH279580 1.184 8.034 11.884 -0.0801 0.2542 0.1572 7669TIP3 H179581 1.211 8.063 11.971 1.0259 -2.9022 1.0033 7669TIP3 H279582 1.088 8.032 11.888 -0.0287 -1.4623 1.9689 7670TIP3 OH279583 6.142 10.340 1.244 -0.5412 -0.3919 -0.4716 7670TIP3 H179584 6.209 10.288 1.199 0.8910 -0.0619 1.1847 7670TIP3 H279585 6.119 10.289 1.321 -0.9352 0.3064 -0.1134 7671TIP3 OH279586 5.854 11.183 8.664 0.1891 0.4700 0.3082 7671TIP3 H179587 5.929 11.153 8.717 -0.0248 -0.4124 0.1342 7671TIP3 H279588 5.778 11.163 8.718 -0.1738 -2.1364 -0.9955 7672TIP3 OH279589 9.179 7.614 8.013 -0.8699 -0.3383 -0.5609 7672TIP3 H179590 9.197 7.698 7.971 0.9500 -0.1980 0.4116 7672TIP3 H279591 9.246 7.555 7.979 0.9217 -0.1266 2.2533 7673TIP3 OH279592 6.042 8.108 0.210 -0.3319 0.0579 0.2465 7673TIP3 H179593 5.951 8.090 0.186 -0.1058 0.9574 -1.4365 7673TIP3 H279594 6.042 8.104 0.305 -2.3826 1.0429 0.3639 7674TIP3 OH279595 7.036 1.882 12.857 -0.2519 -0.3068 -0.4669 7674TIP3 H179596 7.041 1.877 12.762 0.4322 0.7620 -0.5035 7674TIP3 H279597 6.950 1.920 12.874 -0.3419 -0.4203 -0.6639 7675TIP3 OH279598 5.775 11.567 10.124 -0.0239 -0.0906 -0.4749 7675TIP3 H179599 5.814 11.484 10.099 0.6782 0.6400 -1.8928 7675TIP3 H279600 5.719 11.590 10.050 -1.4572 -0.0300 0.5718 7676TIP3 OH279601 5.577 8.989 9.577 -0.3829 -0.2156 -0.7999 7676TIP3 H179602 5.641 9.051 9.541 -0.7809 -1.0010 -2.9461 7676TIP3 H279603 5.615 8.963 9.661 0.6552 1.5661 -0.6599 7677TIP3 OH279604 1.512 4.425 8.534 -0.4689 -0.7356 -0.1867 7677TIP3 H179605 1.523 4.502 8.590 0.0574 -1.1489 0.2832 7677TIP3 H279606 1.425 4.436 8.496 -1.1147 -0.7712 1.2180 7678TIP3 OH279607 6.253 5.824 8.850 0.1524 -0.3258 -0.1590 7678TIP3 H179608 6.301 5.898 8.887 -0.7502 0.5566 -0.6917 7678TIP3 H279609 6.285 5.748 8.898 0.3146 0.5421 1.1561 7679TIP3 OH279610 7.799 11.231 9.591 0.2888 -0.4937 0.1587 7679TIP3 H179611 7.871 11.212 9.650 1.1982 -0.6788 -0.9747 7679TIP3 H279612 7.760 11.145 9.572 -1.3606 -0.2454 2.0979 7680TIP3 OH279613 6.706 5.138 11.709 -1.0062 0.8448 -0.3563 7680TIP3 H179614 6.684 5.163 11.619 -1.8000 1.6809 0.0597 7680TIP3 H279615 6.764 5.208 11.740 -0.1401 0.1912 -0.4334 7681TIP3 OH279616 8.480 3.020 4.254 -0.2854 -0.1507 -0.1961 7681TIP3 H179617 8.493 3.105 4.211 -0.6387 0.7085 1.3043 7681TIP3 H279618 8.568 2.985 4.266 0.1126 1.2692 1.5141 7682TIP3 OH279619 6.760 4.226 10.643 0.5288 0.1392 0.2305 7682TIP3 H179620 6.699 4.282 10.593 0.8133 -0.1264 -0.4319 7682TIP3 H279621 6.801 4.286 10.705 1.1488 0.7757 -0.7653 7683TIP3 OH279622 4.767 1.547 10.129 -0.0252 0.3776 -0.0728 7683TIP3 H179623 4.776 1.606 10.054 -1.3974 0.5547 -0.1310 7683TIP3 H279624 4.851 1.501 10.134 -0.3653 -0.6910 -2.6375 7684TIP3 OH279625 7.719 10.277 9.877 0.1594 -0.2428 0.2559 7684TIP3 H179626 7.670 10.311 9.802 1.1314 -1.1307 -0.8380 7684TIP3 H279627 7.672 10.197 9.901 -0.2889 0.1665 0.7601 7685TIP3 OH279628 1.528 2.527 3.272 -0.1620 -0.1127 0.0174 7685TIP3 H179629 1.441 2.550 3.306 0.1036 -1.5749 1.8025 7685TIP3 H279630 1.544 2.438 3.304 1.9671 0.0811 -0.3565 7686TIP3 OH279631 5.479 5.176 10.795 -0.5110 0.7104 -0.0769 7686TIP3 H179632 5.564 5.161 10.838 0.5773 -1.2818 -2.6781 7686TIP3 H279633 5.416 5.175 10.867 1.2850 -1.4997 1.6258 7687TIP3 OH279634 7.727 1.063 10.016 0.0520 -0.1158 -0.3424 7687TIP3 H179635 7.672 1.130 10.057 0.2959 0.2269 -0.5758 7687TIP3 H279636 7.817 1.092 10.034 0.2396 1.3761 -3.2027 7688TIP3 OH279637 8.916 11.327 10.167 0.1518 0.4614 -0.0553 7688TIP3 H179638 8.995 11.374 10.194 -1.6679 3.7587 0.0838 7688TIP3 H279639 8.884 11.286 10.247 2.1299 -1.8299 -0.3062 7689TIP3 OH279640 9.025 11.387 11.886 -0.4468 -1.1590 -0.1931 7689TIP3 H179641 8.994 11.348 11.804 -0.9706 -0.8100 -0.1644 7689TIP3 H279642 8.955 11.446 11.913 0.5642 0.2918 -0.5666 7690TIP3 OH279643 8.754 8.595 8.346 -0.4349 0.3001 0.4728 7690TIP3 H179644 8.685 8.538 8.382 0.1971 1.3880 3.8109 7690TIP3 H279645 8.733 8.682 8.379 0.9508 1.2122 -0.9301 7691TIP3 OH279646 0.178 10.567 8.914 0.0893 0.2976 0.1822 7691TIP3 H179647 0.173 10.584 9.008 -2.1745 -1.1352 0.4005 7691TIP3 H279648 0.213 10.648 8.877 2.3758 0.3993 2.3504 7692TIP3 OH279649 9.442 4.100 12.160 -0.1839 -0.3111 0.1850 7692TIP3 H179650 9.410 4.145 12.081 -2.4288 -0.7238 0.7852 7692TIP3 H279651 9.419 4.008 12.147 0.3300 -0.5529 0.8991 7693TIP3 OH279652 0.450 9.181 9.293 -0.6406 0.1620 0.0700 7693TIP3 H179653 0.541 9.203 9.272 -0.3928 -0.3624 0.5770 7693TIP3 H279654 0.398 9.246 9.244 -0.1158 -1.1496 -2.4247 7694TIP3 OH279655 0.046 7.241 8.103 0.6013 -0.8542 0.1657 7694TIP3 H179656 0.126 7.247 8.051 -0.1189 0.5357 -0.8394 7694TIP3 H279657 0.064 7.295 8.180 -0.4146 2.2351 -1.5806 7695TIP3 OH279658 9.552 5.794 10.244 0.0428 0.5242 0.0863 7695TIP3 H179659 9.496 5.721 10.272 0.1058 1.1487 1.9775 7695TIP3 H279660 9.518 5.870 10.291 1.4328 1.2604 -0.0415 7696TIP3 OH279661 4.839 0.366 0.535 0.2358 0.0968 -0.6927 7696TIP3 H179662 4.908 0.393 0.595 0.1420 0.4460 -0.7343 7696TIP3 H279663 4.800 0.289 0.576 -0.2163 0.6770 0.0074 7697TIP3 OH279664 11.140 6.867 1.172 0.2836 -0.2644 0.3483 7697TIP3 H179665 11.228 6.839 1.147 0.3319 0.3686 -0.2371 7697TIP3 H279666 11.134 6.957 1.141 -1.2333 -0.8984 -1.3806 7698TIP3 OH279667 1.789 7.988 0.505 -0.1918 -0.6437 0.4367 7698TIP3 H179668 1.868 8.036 0.527 -1.2390 0.8876 1.0426 7698TIP3 H279669 1.748 8.038 0.435 -0.6440 -1.4014 0.1389 7699TIP3 OH279670 6.551 2.982 2.028 -0.8505 0.1851 -0.1344 7699TIP3 H179671 6.476 2.923 2.022 -1.3497 0.7811 0.1454 7699TIP3 H279672 6.546 3.036 1.949 -1.7841 1.4513 0.7552 7700TIP3 OH279673 7.574 0.558 1.040 -0.0007 -0.1746 0.1220 7700TIP3 H179674 7.541 0.639 1.002 -0.6254 0.0632 1.1316 7700TIP3 H279675 7.666 0.554 1.014 -0.4482 -0.1520 -1.5937 7701TIP3 OH279676 5.720 5.336 2.007 0.2582 -0.2647 0.5124 7701TIP3 H179677 5.634 5.319 1.968 0.2513 0.7026 0.0602 7701TIP3 H279678 5.708 5.416 2.058 1.1772 0.6127 -0.5937 7702TIP3 OH279679 7.127 8.786 13.307 0.1432 -0.4967 0.7294 7702TIP3 H179680 7.139 8.758 13.397 0.9773 -2.0587 0.1639 7702TIP3 H279681 7.215 8.783 13.269 -0.5496 -2.6109 -0.8756 7703TIP3 OH279682 0.898 3.191 9.480 0.4347 0.4965 0.9746 7703TIP3 H179683 0.816 3.174 9.433 0.8231 0.7141 0.2087 7703TIP3 H279684 0.932 3.104 9.502 0.5920 0.3715 0.2489 7704TIP3 OH279685 7.449 8.725 8.618 0.2062 0.2806 -0.0641 7704TIP3 H179686 7.463 8.632 8.635 3.4810 0.6848 0.2762 7704TIP3 H279687 7.476 8.738 8.527 3.5120 1.3425 0.9171 7705TIP3 OH279688 8.517 0.697 11.797 0.7824 -0.0722 -0.1642 7705TIP3 H179689 8.448 0.756 11.767 0.6530 0.7209 1.5748 7705TIP3 H279690 8.587 0.708 11.733 -0.5660 -0.7325 -1.8471 7706TIP3 OH279691 0.174 8.665 11.319 0.3937 0.4295 0.1597 7706TIP3 H179692 0.205 8.576 11.337 0.5537 0.2971 -0.7438 7706TIP3 H279693 0.241 8.722 11.356 0.9540 0.1585 -0.4310 7707TIP3 OH279694 11.174 4.720 8.612 -0.0376 0.1872 -0.5121 7707TIP3 H179695 11.186 4.630 8.643 -1.6483 0.3324 0.6467 7707TIP3 H279696 11.257 4.742 8.569 0.2196 -1.9968 -1.2492 7708TIP3 OH279697 8.156 4.818 11.341 0.0453 0.0972 0.4270 7708TIP3 H179698 8.199 4.809 11.426 1.3501 -0.3477 -0.2488 7708TIP3 H279699 8.228 4.835 11.280 -0.4675 -2.6134 -1.0734 7709TIP3 OH279700 5.254 10.487 9.872 0.5697 -0.4170 0.3405 7709TIP3 H179701 5.254 10.460 9.964 0.5927 1.9963 1.1184 7709TIP3 H279702 5.340 10.462 9.839 2.2922 2.4605 2.2656 7710TIP3 OH279703 1.210 8.626 10.953 -0.0531 -0.3358 -0.0755 7710TIP3 H179704 1.222 8.720 10.942 1.0249 -0.6373 -1.8383 7710TIP3 H279705 1.298 8.590 10.961 -0.4105 -1.2699 -0.1342 7711TIP3 OH279706 11.140 11.241 12.292 0.5584 -0.1702 -0.2061 7711TIP3 H179707 11.234 11.252 12.304 0.1959 0.8323 2.2587 7711TIP3 H279708 11.128 11.146 12.284 1.7050 -0.3891 0.4340 7712TIP3 OH279709 11.575 1.031 11.677 0.1093 0.5221 0.0347 7712TIP3 H179710 11.516 1.041 11.752 -0.5965 -1.5204 -0.1871 7712TIP3 H279711 11.639 0.966 11.705 0.1308 0.1011 -0.9602 7713TIP3 OH279712 1.796 8.243 12.942 -0.1436 0.1964 0.0532 7713TIP3 H179713 1.804 8.270 13.034 -0.2437 0.7107 -0.0829 7713TIP3 H279714 1.727 8.299 12.907 -0.4792 -0.3700 -0.2016 7714TIP3 OH279715 1.563 4.790 9.812 0.5209 0.1081 0.0871 7714TIP3 H179716 1.497 4.818 9.749 0.0308 -1.5958 -0.1987 7714TIP3 H279717 1.598 4.708 9.776 0.1043 -1.0070 2.0913 7715TIP3 OH279718 10.882 9.614 10.261 0.1987 -0.0270 -0.6599 7715TIP3 H179719 10.914 9.704 10.259 0.5842 -0.1396 0.0987 7715TIP3 H279720 10.961 9.560 10.252 0.2659 -0.3106 1.2661 7716TIP3 OH279721 8.854 7.465 13.012 0.2577 0.5055 -0.3273 7716TIP3 H179722 8.846 7.551 12.972 -0.6252 1.2535 1.3488 7716TIP3 H279723 8.914 7.478 13.085 -0.4521 -0.1191 0.3894 7717TIP3 OH279724 11.506 9.683 9.996 0.3617 -0.3338 0.0054 7717TIP3 H179725 11.483 9.591 9.982 -0.1307 -0.2961 0.5311 7717TIP3 H279726 11.537 9.686 10.087 -0.9428 0.2699 0.4547 7718TIP3 OH279727 11.288 7.238 11.183 -0.5330 -0.1940 -0.0644 7718TIP3 H179728 11.326 7.178 11.247 -1.4817 -2.4055 -1.4646 7718TIP3 H279729 11.357 7.301 11.166 0.5959 -0.9910 1.3234 7719TIP3 OH279730 10.839 0.585 4.598 0.0038 -0.0114 0.5247 7719TIP3 H179731 10.901 0.587 4.671 0.7433 -0.8281 -0.0476 7719TIP3 H279732 10.767 0.642 4.625 1.0321 1.0225 1.1976 7720TIP3 OH279733 10.643 9.739 9.421 0.3476 -0.0108 -0.6074 7720TIP3 H179734 10.697 9.662 9.436 0.0903 -0.5149 -2.0293 7720TIP3 H279735 10.700 9.799 9.373 0.0800 0.0221 -0.8907 7721TIP3 OH279736 7.393 1.453 13.091 -0.2970 0.1357 0.4147 7721TIP3 H179737 7.418 1.414 13.007 0.0471 -0.2194 0.6768 7721TIP3 H279738 7.375 1.545 13.071 0.7914 0.2959 0.1376 7722TIP3 OH279739 9.217 6.867 12.193 -0.3988 0.2802 0.4470 7722TIP3 H179740 9.244 6.954 12.223 -0.3227 0.7405 -0.8777 7722TIP3 H279741 9.270 6.851 12.115 0.5158 -1.5278 1.3619 7723TIP3 OH279742 7.412 10.302 10.489 -0.5030 -0.3058 -0.3520 7723TIP3 H179743 7.347 10.242 10.524 0.4425 -2.5711 -2.2659 7723TIP3 H279744 7.369 10.388 10.492 -1.2735 -0.5863 4.0991 7724TIP3 OH279745 7.859 7.628 10.449 -0.1214 0.0755 0.5459 7724TIP3 H179746 7.849 7.637 10.354 2.3101 -1.2938 0.0863 7724TIP3 H279747 7.770 7.632 10.483 -1.1009 0.0556 -1.8444 7725TIP3 OH279748 3.963 8.675 1.100 0.0270 0.4147 -0.3564 7725TIP3 H179749 3.903 8.673 1.026 0.7081 1.5229 -0.9839 7725TIP3 H279750 3.920 8.730 1.165 -0.8132 -0.9929 0.3347 7726TIP3 OH279751 10.042 3.900 0.586 0.2342 -0.4589 -0.1577 7726TIP3 H179752 10.030 3.995 0.588 -0.6764 -0.5089 -1.9607 7726TIP3 H279753 10.095 3.883 0.509 -0.1600 -1.4678 -0.2294 7727TIP3 OH279754 6.965 7.847 10.751 0.2972 -0.0502 -0.0372 7727TIP3 H179755 6.880 7.892 10.750 -0.3174 -1.1819 0.0181 7727TIP3 H279756 6.953 7.773 10.691 1.3495 -0.0552 -0.2519 7728TIP3 OH279757 10.029 11.356 8.582 0.3418 -0.5308 -0.2828 7728TIP3 H179758 9.969 11.281 8.583 1.0327 -1.0879 0.8360 7728TIP3 H279759 10.110 11.322 8.544 -0.9520 1.0549 -5.3049 7729TIP3 OH279760 3.319 7.013 1.456 -0.0107 0.4976 0.2108 7729TIP3 H179761 3.413 7.026 1.471 -0.0630 0.3424 0.6865 7729TIP3 H279762 3.294 6.945 1.518 0.2423 -1.9104 -2.1427 7730TIP3 OH279763 10.065 7.478 10.427 0.0597 -0.1048 -0.5256 7730TIP3 H179764 10.002 7.536 10.386 -0.7809 0.0676 0.9593 7730TIP3 H279765 10.150 7.508 10.395 -0.6042 -0.9445 -3.3168 7731TIP3 OH279766 7.611 9.629 12.075 0.2214 0.4140 -0.6009 7731TIP3 H179767 7.590 9.691 12.145 -1.1457 -0.4224 -0.2304 7731TIP3 H279768 7.664 9.562 12.118 -0.2308 0.1410 -0.4618 7732TIP3 OH279769 10.718 9.979 10.089 -0.3983 0.7599 -0.0954 7732TIP3 H179770 10.672 9.980 10.173 -1.8039 0.8239 -0.8363 7732TIP3 H279771 10.797 9.927 10.106 -1.1433 -0.0612 1.0244 7733TIP3 OH279772 11.463 3.917 11.860 -0.0143 0.1151 0.3710 7733TIP3 H179773 11.412 3.837 11.848 0.1230 0.1526 -0.5080 7733TIP3 H279774 11.452 3.939 11.952 1.0957 -1.7137 1.0032 7734TIP3 OH279775 11.159 6.224 1.591 0.0024 0.0010 -0.5828 7734TIP3 H179776 11.087 6.277 1.557 -0.2772 0.1842 0.2866 7734TIP3 H279777 11.204 6.192 1.512 0.2671 1.6402 -1.1422 7735TIP3 OH279778 0.535 2.742 11.365 0.3091 0.0559 -0.0896 7735TIP3 H179779 0.615 2.691 11.354 0.8775 0.7252 0.7591 7735TIP3 H279780 0.516 2.737 11.459 -0.5489 0.0498 -0.2569 7736TIP3 OH279781 5.274 1.904 1.317 -0.0711 -0.2637 -0.2407 7736TIP3 H179782 5.359 1.869 1.344 1.6280 3.9032 0.6601 7736TIP3 H279783 5.253 1.971 1.383 -3.8666 -0.7197 -0.7366 7737TIP3 OH279784 7.841 1.552 10.119 -0.1139 0.9823 0.3168 7737TIP3 H179785 7.822 1.470 10.164 1.8426 -0.6341 -1.5986 7737TIP3 H279786 7.904 1.597 10.175 0.9679 -0.1761 0.0507 7738TIP3 OH279787 9.042 11.156 3.760 0.5657 0.0511 0.2221 7738TIP3 H179788 9.072 11.240 3.794 -1.6810 1.2111 -0.4720 7738TIP3 H279789 9.119 11.119 3.717 1.6541 1.6659 0.6780 7739TIP3 OH279790 2.736 4.585 11.614 0.1376 -0.2106 -0.2670 7739TIP3 H179791 2.774 4.648 11.676 -1.2648 -0.3657 0.8018 7739TIP3 H279792 2.689 4.639 11.551 1.6291 -0.0473 -1.2910 7740TIP3 OH279793 6.061 10.467 8.792 -0.0065 -0.1812 -0.4703 7740TIP3 H179794 6.071 10.555 8.829 -1.6388 -0.8220 1.6934 7740TIP3 H279795 5.971 10.464 8.761 0.2052 -0.9212 -1.0366 7741TIP3 OH279796 5.316 0.177 9.932 -0.1080 -0.0143 -0.0427 7741TIP3 H179797 5.327 0.082 9.931 1.4387 0.1228 1.0688 7741TIP3 H279798 5.328 0.202 10.024 -1.1769 1.1950 -0.2065 7742TIP3 OH279799 10.118 10.065 10.052 0.2571 -0.0898 0.4665 7742TIP3 H179800 10.117 10.102 9.964 -1.1705 0.9902 0.8958 7742TIP3 H279801 10.201 10.018 10.058 0.1648 -0.6028 -1.6188 7743TIP3 OH279802 8.211 8.164 8.852 -0.3249 -0.0233 -0.4696 7743TIP3 H179803 8.179 8.085 8.810 -0.6656 -0.9632 1.4239 7743TIP3 H279804 8.244 8.218 8.781 0.2105 -1.9978 -1.7942 7744TIP3 OH279805 9.568 8.848 10.825 -0.1975 0.3121 0.0585 7744TIP3 H179806 9.546 8.940 10.811 1.8626 1.0448 1.1742 7744TIP3 H279807 9.584 8.841 10.919 0.9044 -0.8722 -0.1851 7745TIP3 OH279808 0.344 7.227 11.518 -0.0901 0.5620 -0.6979 7745TIP3 H179809 0.330 7.298 11.580 -1.3108 -0.2527 -0.0249 7745TIP3 H279810 0.435 7.200 11.533 -0.3572 0.3967 0.7157 7746TIP3 OH279811 0.365 5.033 12.305 -0.0339 -0.1661 0.2896 7746TIP3 H179812 0.272 5.021 12.286 -0.4348 2.5224 0.0860 7746TIP3 H279813 0.409 5.005 12.225 -0.7813 -0.1814 -0.1325 7747TIP3 OH279814 7.832 3.576 11.499 -0.3841 0.3160 -0.3771 7747TIP3 H179815 7.879 3.522 11.435 -0.5066 0.8848 -0.9593 7747TIP3 H279816 7.895 3.643 11.525 -0.5249 0.4358 -0.3463 7748TIP3 OH279817 4.940 7.752 13.172 -0.2672 0.1157 0.6158 7748TIP3 H179818 4.958 7.673 13.121 -1.6778 -0.4851 1.0178 7748TIP3 H279819 4.937 7.723 13.263 2.4991 1.2269 1.1750 7749TIP3 OH279820 5.907 7.190 12.874 -0.4637 0.5631 -0.2844 7749TIP3 H179821 5.895 7.281 12.902 -0.2896 0.3178 0.6118 7749TIP3 H279822 5.851 7.139 12.933 -0.3595 0.0622 -0.6111 7750TIP3 OH279823 9.743 9.067 11.193 0.1899 -0.1494 -0.2013 7750TIP3 H179824 9.811 9.061 11.126 -1.7501 0.1474 -2.3262 7750TIP3 H279825 9.732 9.161 11.208 0.9865 -0.2251 1.0013 7751TIP3 OH279826 8.175 1.209 0.814 -0.2740 0.0576 0.0487 7751TIP3 H179827 8.120 1.274 0.772 -0.5905 -0.6605 -0.6681 7751TIP3 H279828 8.200 1.249 0.897 1.1864 1.9124 -1.2182 7752TIP3 OH279829 3.351 10.778 2.615 -0.3010 0.1991 0.0243 7752TIP3 H179830 3.272 10.758 2.564 0.9767 0.2985 -2.1156 7752TIP3 H279831 3.355 10.708 2.680 0.2466 -2.5719 -2.7502 7753TIP3 OH279832 3.189 4.813 12.991 0.3776 -0.2883 0.1577 7753TIP3 H179833 3.150 4.835 12.906 0.7814 -0.3412 -0.0483 7753TIP3 H279834 3.142 4.866 13.055 -1.5484 -1.9680 0.2087 7754TIP3 OH279835 9.090 0.293 9.217 -0.0352 0.5963 0.2829 7754TIP3 H179836 9.159 0.245 9.263 -0.8846 1.4021 2.5525 7754TIP3 H279837 9.121 0.384 9.215 -0.8104 0.8859 0.9250 7755TIP3 OH279838 9.272 9.884 10.191 0.3532 0.5709 -0.0474 7755TIP3 H179839 9.184 9.903 10.159 0.5379 0.0069 -0.9317 7755TIP3 H279840 9.279 9.788 10.186 0.3656 0.4341 1.7957 7756TIP3 OH279841 11.213 6.330 10.705 -0.3892 -0.2198 -0.2491 7756TIP3 H179842 11.138 6.380 10.736 -1.8225 -2.4305 0.0757 7756TIP3 H279843 11.181 6.282 10.629 0.4954 -1.6856 0.2567 7757TIP3 OH279844 5.559 2.960 13.189 0.3531 -0.0811 0.1488 7757TIP3 H179845 5.602 3.009 13.119 -2.0815 0.9320 -0.7419 7757TIP3 H279846 5.553 3.021 13.262 -2.0529 0.8503 -0.7249 7758TIP3 OH279847 2.363 5.854 1.057 0.5853 -0.0279 0.1127 7758TIP3 H179848 2.318 5.775 1.025 0.4904 0.1629 -0.2284 7758TIP3 H279849 2.450 5.823 1.082 0.5191 -0.2591 0.0652 7759TIP3 OH279850 10.266 8.524 12.434 0.4310 0.6547 0.1403 7759TIP3 H179851 10.247 8.477 12.515 0.9871 0.1494 -0.0131 7759TIP3 H279852 10.194 8.502 12.375 0.9463 -0.4449 -0.1053 7760TIP3 OH279853 3.575 0.299 0.105 -0.7075 -0.4237 -0.2215 7760TIP3 H179854 3.491 0.340 0.086 -0.9909 -0.3583 1.0907 7760TIP3 H279855 3.560 0.205 0.090 -0.9930 -0.4059 -0.0428 7761TIP3 OH279856 9.242 11.185 8.796 0.5408 0.0611 -0.0598 7761TIP3 H179857 9.221 11.093 8.784 1.6080 -0.0853 -0.9857 7761TIP3 H279858 9.173 11.218 8.853 -0.1957 -1.1637 -0.2033 7762TIP3 OH279859 10.971 0.526 12.349 0.0036 0.3792 -0.4893 7762TIP3 H179860 10.968 0.470 12.271 -1.6404 0.1044 -0.2637 7762TIP3 H279861 11.006 0.609 12.318 0.5124 -0.1142 -1.2691 7763TIP3 OH279862 0.215 2.086 9.804 -0.8195 0.0407 0.2371 7763TIP3 H179863 0.166 2.019 9.851 -1.9529 0.4008 -0.3684 7763TIP3 H279864 0.298 2.044 9.781 -1.4125 -1.0865 0.0648 7764TIP3 OH279865 0.994 4.447 12.457 -0.9514 0.4419 -0.9550 7764TIP3 H179866 0.996 4.408 12.369 1.5728 0.7944 -1.1361 7764TIP3 H279867 1.011 4.373 12.516 2.5082 0.8928 -1.2069 7765TIP3 OH279868 2.323 8.667 9.798 0.1963 -0.1522 -0.8592 7765TIP3 H179869 2.280 8.746 9.765 -2.3126 -0.9549 0.2864 7765TIP3 H279870 2.263 8.632 9.864 3.4102 -0.4010 2.2607 7766TIP3 OH279871 2.308 8.936 12.925 0.0425 -0.1161 -0.0369 7766TIP3 H179872 2.248 8.954 12.997 1.5106 1.5372 0.8567 7766TIP3 H279873 2.349 9.021 12.905 2.1934 -1.1643 -0.4605 7767TIP3 OH279874 0.356 8.099 0.909 -0.8949 0.5625 -0.0923 7767TIP3 H179875 0.273 8.089 0.956 -0.2581 -0.2649 0.9047 7767TIP3 H279876 0.385 8.010 0.892 -0.3536 0.8469 -0.7261 7768TIP3 OH279877 8.749 0.115 11.115 -0.5029 -0.4037 0.1710 7768TIP3 H179878 8.705 0.052 11.173 0.6957 -1.4568 -0.0163 7768TIP3 H279879 8.841 0.112 11.142 -0.3738 1.0824 -0.0318 7769TIP3 OH279880 9.055 5.890 10.652 -0.2873 -0.5062 0.6568 7769TIP3 H179881 9.123 5.910 10.588 0.8197 -2.3710 1.1719 7769TIP3 H279882 8.987 5.846 10.602 -0.3038 -0.2404 0.4457 7770TIP3 OH279883 2.646 3.774 11.941 0.0678 0.6064 0.2665 7770TIP3 H179884 2.630 3.861 11.977 0.5706 0.2349 1.4382 7770TIP3 H279885 2.587 3.717 11.991 0.6215 0.1117 0.3701 7771TIP3 OH279886 9.389 10.202 11.426 0.2824 -0.0205 0.2262 7771TIP3 H179887 9.458 10.165 11.480 -0.7477 -2.8052 -0.2026 7771TIP3 H279888 9.308 10.184 11.474 -0.3796 0.5001 -0.6523 7772TIP3 OH279889 1.463 6.358 11.578 0.5588 0.1509 0.1022 7772TIP3 H179890 1.480 6.421 11.649 1.6145 0.1909 -0.1672 7772TIP3 H279891 1.384 6.312 11.606 0.7712 0.3850 1.1583 7773TIP3 OH279892 0.250 4.443 8.777 -0.5390 -0.0787 0.2567 7773TIP3 H179893 0.315 4.416 8.842 -1.0348 1.0952 1.2711 7773TIP3 H279894 0.282 4.405 8.695 -0.0095 -1.7951 1.1867 7774TIP3 OH279895 9.288 10.931 0.144 0.0461 -0.2425 -0.3586 7774TIP3 H179896 9.223 10.896 0.205 -1.0479 1.2783 -0.5809 7774TIP3 H279897 9.241 10.939 0.061 0.6191 0.4834 -0.6291 7775TIP3 OH279898 7.111 10.660 9.985 -0.6005 0.2593 0.9217 7775TIP3 H179899 7.177 10.594 9.966 -0.8013 -0.3409 2.2145 7775TIP3 H279900 7.159 10.730 10.029 -0.5701 0.5253 0.4767 7776TIP3 OH279901 8.529 1.988 9.143 -0.2082 0.4484 0.8157 7776TIP3 H179902 8.489 1.918 9.194 -0.8945 1.6697 2.0316 7776TIP3 H279903 8.613 2.006 9.187 -0.6182 1.2270 1.3187 7777TIP3 OH279904 2.070 8.232 1.243 -0.0701 0.1838 -0.1976 7777TIP3 H179905 2.050 8.156 1.189 -2.3137 0.9759 -0.6109 7777TIP3 H279906 2.147 8.207 1.293 0.5565 -1.5249 -1.8935 7778TIP3 OH279907 0.240 7.073 2.257 0.0871 0.4211 0.3133 7778TIP3 H179908 0.259 7.061 2.164 0.1843 -0.1318 0.4051 7778TIP3 H279909 0.319 7.044 2.302 0.1748 1.0155 0.5611 7779TIP3 OH279910 2.582 7.551 0.509 -0.0535 -0.5615 0.1491 7779TIP3 H179911 2.641 7.601 0.452 1.0869 -1.9025 0.0931 7779TIP3 H279912 2.513 7.521 0.451 -0.3138 0.2614 0.0215 7780TIP3 OH279913 7.459 5.674 4.655 0.2195 -0.1679 -0.8571 7780TIP3 H179914 7.422 5.735 4.719 0.8708 2.1293 -2.5048 7780TIP3 H279915 7.405 5.596 4.662 -0.2478 0.2856 1.8511 7781TIP3 OH279916 9.120 1.969 10.116 -0.7515 -0.5824 -1.0348 7781TIP3 H179917 9.205 1.995 10.078 0.1150 -0.8354 0.6308 7781TIP3 H279918 9.134 1.878 10.143 -1.3673 -0.4319 -0.2069 7782TIP3 OH279919 1.172 3.346 2.457 0.2343 0.7328 -0.8265 7782TIP3 H179920 1.101 3.381 2.403 -1.7932 -2.0379 -0.1787 7782TIP3 H279921 1.190 3.260 2.420 0.1587 -0.4291 1.6406 7783TIP3 OH279922 10.832 1.487 13.163 -0.0073 -0.0976 -0.7561 7783TIP3 H179923 10.783 1.418 13.208 1.8550 -0.3803 0.9995 7783TIP3 H279924 10.850 1.451 13.076 -2.3164 -0.1976 -1.2764 7784TIP3 OH279925 2.074 8.499 8.778 -0.0866 0.0428 0.5795 7784TIP3 H179926 2.169 8.486 8.774 0.0717 0.9116 1.2411 7784TIP3 H279927 2.038 8.410 8.776 0.5882 -0.2332 -2.1802 7785TIP3 OH279928 7.464 0.584 12.575 -0.3090 -0.7972 0.0254 7785TIP3 H179929 7.485 0.496 12.543 -1.9441 -0.8907 -0.9111 7785TIP3 H279930 7.434 0.571 12.665 1.1447 -0.9488 0.5171 7786TIP3 OH279931 0.493 9.137 8.954 -0.0852 0.3252 0.2390 7786TIP3 H179932 0.398 9.127 8.941 0.0644 0.0928 -0.7105 7786TIP3 H279933 0.503 9.225 8.991 -0.4229 1.7822 -2.8287 7787TIP3 OH279934 6.650 0.277 1.030 -0.2267 -0.6499 0.2093 7787TIP3 H179935 6.618 0.200 0.983 -2.4853 -0.8088 1.8640 7787TIP3 H279936 6.611 0.351 0.983 -0.6039 -0.6873 0.4615 7788TIP3 OH279937 1.685 11.002 11.666 -0.1714 -0.0123 -0.1194 7788TIP3 H179938 1.709 11.094 11.661 1.3295 -0.3006 0.9696 7788TIP3 H279939 1.649 10.991 11.754 -1.8247 -0.1722 -0.7853 7789TIP3 OH279940 9.634 1.320 12.056 -0.0299 -0.0474 -0.3545 7789TIP3 H179941 9.591 1.330 12.140 0.0894 1.3548 -0.4370 7789TIP3 H279942 9.565 1.290 11.996 -0.5094 0.6237 -0.1392 7790TIP3 OH279943 9.952 0.238 8.986 -0.3432 -0.1795 -0.6864 7790TIP3 H179944 9.894 0.274 8.919 -1.2168 -1.0142 -0.4026 7790TIP3 H279945 10.032 0.214 8.939 -0.6615 -0.0743 -1.2875 7791TIP3 OH279946 1.278 11.486 9.276 0.1261 0.2339 -0.0436 7791TIP3 H179947 1.294 11.395 9.299 2.0929 0.7248 0.7545 7791TIP3 H279948 1.289 11.489 9.181 -0.2072 -0.4108 -0.1039 7792TIP3 OH279949 5.397 5.921 8.530 -0.5468 -0.0744 0.1168 7792TIP3 H179950 5.491 5.904 8.531 -0.2054 1.5207 -0.8531 7792TIP3 H279951 5.357 5.839 8.559 1.0734 -1.2195 -0.7452 7793TIP3 OH279952 7.439 5.545 2.334 0.4772 -0.2056 0.4434 7793TIP3 H179953 7.432 5.511 2.245 0.2810 -0.9132 0.7273 7793TIP3 H279954 7.444 5.640 2.323 0.4867 -0.2910 -0.3220 7794TIP3 OH279955 1.047 2.077 10.647 -0.0793 -0.1647 -0.3626 7794TIP3 H179956 1.014 1.988 10.662 2.0291 -0.6409 2.0271 7794TIP3 H279957 1.139 2.065 10.625 0.1310 1.4092 -0.4096 7795TIP3 OH279958 7.303 7.416 1.453 -0.7338 -0.1716 -0.2949 7795TIP3 H179959 7.323 7.387 1.542 0.7451 0.7770 -0.2809 7795TIP3 H279960 7.304 7.335 1.401 -0.0854 -0.5562 0.3017 7796TIP3 OH279961 5.542 11.386 11.736 0.1905 0.5614 0.2148 7796TIP3 H179962 5.573 11.437 11.662 -1.5306 0.8016 -0.3837 7796TIP3 H279963 5.457 11.425 11.758 -0.7535 -1.4536 0.3346 7797TIP3 OH279964 4.098 1.333 11.984 0.1738 -0.0449 0.1658 7797TIP3 H179965 4.084 1.337 11.889 0.2712 -0.5794 0.1290 7797TIP3 H279966 4.011 1.315 12.020 0.2735 -0.6229 0.1228 7798TIP3 OH279967 9.288 3.038 12.943 0.3737 0.1972 -0.7548 7798TIP3 H179968 9.278 3.092 13.021 0.1238 -0.5197 -0.2745 7798TIP3 H279969 9.321 2.954 12.976 1.4755 0.2901 -1.5621 7799TIP3 OH279970 8.108 10.007 11.036 -0.8698 0.0268 -0.1265 7799TIP3 H179971 8.167 10.030 10.965 -0.1159 -0.5937 0.2874 7799TIP3 H279972 8.163 9.965 11.101 -1.5929 0.3709 0.7326 7800TIP3 OH279973 7.896 2.152 12.228 -0.9227 -0.0733 -0.0984 7800TIP3 H179974 7.945 2.209 12.169 -0.1999 -0.9175 -0.3380 7800TIP3 H279975 7.809 2.191 12.233 -0.6067 0.7348 -0.6869 7801TIP3 OH279976 6.149 8.433 2.893 0.1681 -0.2905 0.3225 7801TIP3 H179977 6.208 8.490 2.843 0.2576 -2.9445 -2.9853 7801TIP3 H279978 6.068 8.482 2.900 0.5638 0.7075 -1.4351 7802TIP3 OH279979 9.523 1.819 10.407 0.3501 0.1489 -0.5717 7802TIP3 H179980 9.541 1.853 10.495 -1.3738 -0.2580 -0.0187 7802TIP3 H279981 9.598 1.846 10.355 0.6385 1.8500 0.6342 7803TIP3 OH279982 5.757 0.033 11.729 -0.8132 -0.4459 0.5855 7803TIP3 H179983 5.804 -0.010 11.800 1.0912 -0.3185 -0.4997 7803TIP3 H279984 5.799 0.000 11.649 -1.7015 0.7134 -0.4086 7804TIP3 OH279985 6.103 9.956 12.336 -0.8057 -0.0517 -0.2663 7804TIP3 H179986 6.168 10.026 12.335 -2.0863 1.2564 1.6971 7804TIP3 H279987 6.035 9.985 12.274 -1.2590 0.3899 0.4273 7805TIP3 OH279988 9.573 8.405 3.274 -0.6072 -0.8938 0.0511 7805TIP3 H179989 9.618 8.475 3.321 1.3897 -1.1781 -1.3267 7805TIP3 H279990 9.485 8.439 3.258 -0.2803 0.5198 1.0496 7806TIP3 OH279991 8.200 0.559 11.725 0.3948 -0.6954 0.6529 7806TIP3 H179992 8.146 0.540 11.648 -0.9672 0.1829 1.3708 7806TIP3 H279993 8.143 0.541 11.800 0.0989 2.7585 1.4265 7807TIP3 OH279994 7.526 1.468 12.662 0.1630 -0.0092 0.7108 7807TIP3 H179995 7.452 1.522 12.635 -0.0730 -1.7831 -2.7804 7807TIP3 H279996 7.604 1.520 12.641 -0.0368 0.9475 2.2389 7808TIP3 OH279997 2.811 8.130 12.814 -0.0705 -0.4283 -0.1856 7808TIP3 H179998 2.793 8.074 12.889 1.7114 -1.1873 -0.2881 7808TIP3 H279999 2.796 8.219 12.846 0.8783 -0.7300 1.1477 7809TIP3 OH280000 1.445 8.590 12.063 -0.5439 -0.7560 -0.5980 7809TIP3 H180001 1.528 8.619 12.024 -1.4069 2.2714 -0.4548 7809TIP3 H280002 1.385 8.582 11.989 -0.6057 -1.0299 -0.5165 7810TIP3 OH280003 5.644 5.728 10.418 0.1800 0.9623 0.0609 7810TIP3 H180004 5.724 5.704 10.372 0.0558 -0.0293 0.3528 7810TIP3 H280005 5.669 5.733 10.510 -0.4520 -1.1570 0.4025 7811TIP3 OH280006 10.113 0.257 9.581 -0.1158 0.1693 -0.2015 7811TIP3 H180007 10.103 0.161 9.585 -2.9202 0.2486 -2.2690 7811TIP3 H280008 10.151 0.274 9.496 1.8996 0.8937 0.7941 7812TIP3 OH280009 6.584 0.432 9.532 -0.2928 0.1447 -0.1043 7812TIP3 H180010 6.561 0.358 9.477 0.5502 -0.6772 0.6140 7812TIP3 H280011 6.509 0.443 9.591 0.0417 -0.8791 0.5391 7813TIP3 OH280012 8.572 8.380 12.622 0.0066 -0.5447 -0.2127 7813TIP3 H180013 8.592 8.365 12.530 -1.2964 1.2054 -0.8159 7813TIP3 H280014 8.633 8.449 12.649 -0.0680 -0.5882 0.0783 7814TIP3 OH280015 10.042 2.511 9.931 0.2845 -0.2025 -0.3645 7814TIP3 H180016 10.044 2.489 10.024 0.0193 1.3235 0.0459 7814TIP3 H280017 10.134 2.521 9.906 0.3393 -0.0185 -0.0946 7815TIP3 OH280018 8.862 1.755 12.220 -0.5848 -0.0229 0.6921 7815TIP3 H180019 8.875 1.849 12.229 2.1209 -0.4630 2.4992 7815TIP3 H280020 8.861 1.740 12.125 -0.5831 1.7421 0.3780 7816TIP3 OH280021 8.814 1.615 9.858 -0.0116 0.5889 -0.1006 7816TIP3 H180022 8.802 1.701 9.899 -0.6212 0.3284 0.2750 7816TIP3 H280023 8.740 1.606 9.797 -0.7506 -0.2487 0.8878 7817TIP3 OH280024 9.029 10.117 8.130 0.1160 -0.4416 -0.4839 7817TIP3 H180025 8.948 10.088 8.172 -0.1690 1.6364 0.5788 7817TIP3 H280026 9.056 10.193 8.181 2.2956 -0.5591 -1.3415 7818TIP3 OH280027 2.399 8.243 8.836 1.0812 -0.2447 -0.4535 7818TIP3 H180028 2.357 8.321 8.799 0.3385 0.0266 0.8868 7818TIP3 H280029 2.360 8.170 8.789 -1.0592 -0.0043 0.8133 7819TIP3 OH280030 2.501 10.377 10.461 0.2795 -0.4258 -0.5520 7819TIP3 H180031 2.555 10.449 10.428 0.5277 0.7102 2.0672 7819TIP3 H280032 2.535 10.299 10.418 0.4545 0.8926 -2.9746 7820TIP3 OH280033 0.348 11.354 9.174 -0.4337 -0.2665 -0.3476 7820TIP3 H180034 0.401 11.368 9.253 0.0085 -0.7275 -0.5562 7820TIP3 H280035 0.412 11.340 9.104 -0.7811 1.8208 -1.1444 7821TIP3 OH280036 0.900 8.192 12.745 -0.0671 0.1502 0.6074 7821TIP3 H180037 0.812 8.161 12.723 0.8833 -0.6647 -2.5149 7821TIP3 H280038 0.897 8.286 12.728 -0.4872 0.2417 1.1511 7822TIP3 OH280039 1.168 0.809 13.142 0.5768 0.0975 0.0837 7822TIP3 H180040 1.174 0.733 13.200 1.9350 -0.1448 -0.3342 7822TIP3 H280041 1.254 0.850 13.148 0.2432 0.9210 -0.6267 7823TIP3 OH280042 0.177 4.755 12.864 0.6994 -0.1994 0.2212 7823TIP3 H180043 0.170 4.686 12.798 2.9947 -0.0847 -0.2097 7823TIP3 H280044 0.227 4.824 12.821 1.0063 0.4807 1.6164 7824TIP3 OH280045 8.614 7.155 12.095 -0.4985 0.2459 0.1764 7824TIP3 H180046 8.638 7.067 12.068 -1.1301 -0.1826 0.9906 7824TIP3 H280047 8.698 7.200 12.107 -0.1199 -0.7274 1.3399 7825TIP3 OH280048 11.381 1.770 1.257 -0.0210 0.4457 -0.0112 7825TIP3 H180049 11.437 1.847 1.254 1.5455 -0.5825 0.9952 7825TIP3 H280050 11.392 1.728 1.172 -1.8589 1.9241 -1.0439 7826TIP3 OH280051 9.510 2.536 12.278 -0.0910 -0.8494 -0.1196 7826TIP3 H180052 9.426 2.544 12.323 -0.2265 -2.8045 0.0789 7826TIP3 H280053 9.527 2.442 12.276 1.0963 -0.6497 -2.0094 7827TIP3 OH280054 1.212 11.499 0.541 0.3075 -0.0165 -0.4412 7827TIP3 H180055 1.192 11.483 0.634 0.3603 -0.9415 -0.5748 7827TIP3 H280056 1.128 11.519 0.501 0.3649 0.9674 -0.0894 7828TIP3 OH280057 10.669 6.003 12.141 -0.8946 -0.7603 -0.0639 7828TIP3 H180058 10.646 6.006 12.234 -1.5512 -0.6071 -0.2236 7828TIP3 H280059 10.681 6.095 12.117 -0.1130 -0.8381 0.0111 7829TIP3 OH280060 9.448 1.810 0.831 0.1100 -0.4258 -0.0321 7829TIP3 H180061 9.396 1.785 0.908 1.3807 -2.1601 0.3238 7829TIP3 H280062 9.385 1.853 0.773 -1.9145 -2.8221 0.1870 7830TIP3 OH280063 10.492 10.747 8.843 -0.0499 0.3290 -0.3790 7830TIP3 H180064 10.507 10.712 8.755 -0.9808 -0.5657 -0.2076 7830TIP3 H280065 10.529 10.835 8.840 -0.5848 0.5430 -1.8524 7831TIP3 OH280066 5.206 11.551 0.164 0.2405 -0.1032 -0.0971 7831TIP3 H180067 5.202 11.646 0.162 -1.3621 -0.1469 -1.8339 7831TIP3 H280068 5.210 11.525 0.072 0.5325 -1.7242 0.3411 7832TIP3 OH280069 8.954 6.392 2.539 0.5289 0.4477 -0.4959 7832TIP3 H180070 8.893 6.432 2.478 -0.5292 0.3402 0.4482 7832TIP3 H280071 8.907 6.315 2.572 1.0468 0.5256 0.4627 7833TIP3 OH280072 9.940 3.969 10.589 0.3009 -0.1417 0.2961 7833TIP3 H180073 9.953 3.945 10.497 -0.4297 0.3438 0.0613 7833TIP3 H280074 9.854 4.009 10.592 0.8226 0.9806 0.9722 7834TIP3 OH280075 8.010 5.417 2.601 -0.4325 0.7066 0.1054 7834TIP3 H180076 8.029 5.356 2.672 0.0167 0.9409 0.1890 7834TIP3 H280077 7.926 5.387 2.565 0.8022 -1.3424 -1.3025 7835TIP3 OH280078 8.405 10.782 0.577 0.1524 0.1657 -0.6109 7835TIP3 H180079 8.435 10.856 0.631 0.0070 0.3960 -0.8450 7835TIP3 H280080 8.444 10.705 0.619 1.9074 0.5396 -1.4761 7836TIP3 OH280081 10.428 4.233 12.407 -0.2169 0.1348 -0.0399 7836TIP3 H180082 10.520 4.243 12.433 -0.3874 -0.0869 0.6844 7836TIP3 H280083 10.422 4.143 12.376 0.1410 0.6071 -1.5367 7837TIP3 OH280084 5.390 2.121 12.014 0.2814 0.5978 0.2099 7837TIP3 H180085 5.382 2.209 12.052 1.8927 0.6716 0.4376 7837TIP3 H280086 5.352 2.063 12.081 0.5396 0.9975 0.7126 7838TIP3 OH280087 0.783 6.600 8.598 0.0839 -0.4510 0.2873 7838TIP3 H180088 0.800 6.688 8.564 0.0456 -0.6879 -0.3618 7838TIP3 H280089 0.791 6.543 8.521 -1.4194 -0.8438 0.3944 7839TIP3 OH280090 8.559 2.740 8.996 0.2984 -0.2559 -0.1875 7839TIP3 H180091 8.541 2.822 9.043 -0.1467 -0.2162 -0.4247 7839TIP3 H280092 8.503 2.675 9.039 -1.1059 0.0467 -1.4862 7840TIP3 OH280093 10.170 1.708 10.422 -0.3100 0.4986 0.6546 7840TIP3 H180094 10.216 1.787 10.452 3.7218 -2.0607 1.9887 7840TIP3 H280095 10.215 1.684 10.341 -1.5019 -0.4246 0.2505 7841TIP3 OH280096 4.842 9.208 9.586 -0.1240 0.9393 0.9564 7841TIP3 H180097 4.805 9.128 9.550 0.8823 -0.5236 3.0209 7841TIP3 H280098 4.766 9.263 9.604 -0.7434 1.3133 -2.1559 7842TIP3 OH280099 0.134 1.228 8.914 -0.5903 0.4004 0.4087 7842TIP3 H180100 0.178 1.197 8.835 -0.6903 -0.5098 0.7033 7842TIP3 H280101 0.048 1.257 8.884 -0.0344 1.6419 -0.0754 7843TIP3 OH280102 1.662 7.001 9.690 -0.4023 0.8986 0.3275 7843TIP3 H180103 1.663 6.988 9.595 -1.3680 1.2631 0.2600 7843TIP3 H280104 1.604 6.932 9.722 -0.9547 1.4646 0.5432 7844TIP3 OH280105 1.087 9.661 9.552 -0.0964 -0.5562 0.6799 7844TIP3 H180106 1.102 9.732 9.490 -0.6538 -0.7824 0.2697 7844TIP3 H280107 1.167 9.656 9.604 1.3294 -1.7859 -1.4576 7845TIP3 OH280108 7.915 1.901 13.599 0.2215 0.1003 -0.3713 7845TIP3 H180109 7.870 1.980 13.566 0.3758 -0.0316 -0.9116 7845TIP3 H280110 7.848 1.833 13.595 -0.3423 0.4869 1.4344 7846TIP3 OH280111 5.772 1.690 2.565 0.3576 -0.1557 -0.0253 7846TIP3 H180112 5.861 1.720 2.578 0.6526 0.0103 -2.0426 7846TIP3 H280113 5.766 1.674 2.471 -2.4427 2.1293 -0.3680 7847TIP3 OH280114 0.419 10.451 10.495 -0.2670 0.4868 0.0797 7847TIP3 H180115 0.338 10.496 10.519 -0.7093 -0.0463 -0.3847 7847TIP3 H280116 0.487 10.494 10.547 -0.9395 0.5289 0.9311 7848TIP3 OH280117 3.704 10.422 10.750 0.0921 0.2699 -0.5478 7848TIP3 H180118 3.637 10.464 10.803 0.1948 1.3260 -1.2293 7848TIP3 H280119 3.722 10.339 10.794 -0.1433 0.9261 0.8057 7849TIP3 OH280120 7.324 6.961 11.361 -0.5855 0.6528 0.0860 7849TIP3 H180121 7.416 6.957 11.334 -0.0830 2.9520 1.2336 7849TIP3 H280122 7.295 7.049 11.336 -2.2202 0.2891 0.5668 7850TIP3 OH280123 5.369 3.894 9.842 0.6449 0.5252 0.4835 7850TIP3 H180124 5.423 3.815 9.841 -1.0457 -0.6949 0.9721 7850TIP3 H280125 5.404 3.949 9.772 1.8406 -0.6591 0.1251 7851TIP3 OH280126 9.516 6.614 1.077 0.1308 0.4440 0.0710 7851TIP3 H180127 9.455 6.542 1.065 0.6728 0.1501 -1.1176 7851TIP3 H280128 9.599 6.572 1.101 0.0223 0.7971 1.0933 7852TIP3 OH280129 6.996 0.604 9.771 -0.3023 0.5276 -0.2847 7852TIP3 H180130 7.045 0.634 9.848 -0.3696 -0.6524 0.2323 7852TIP3 H280131 6.985 0.683 9.718 2.5850 0.7999 -0.6708 7853TIP3 OH280132 7.993 1.325 10.860 0.2733 0.0564 0.5655 7853TIP3 H180133 8.011 1.419 10.863 -1.5876 0.4642 0.3409 7853TIP3 H280134 7.965 1.303 10.949 -0.7829 0.0640 0.2472 7854TIP3 OH280135 9.421 7.095 13.094 -0.8862 -0.1468 -0.3505 7854TIP3 H180136 9.479 7.168 13.115 -0.8542 -0.5427 1.0237 7854TIP3 H280137 9.451 7.065 13.008 -0.5398 1.0835 -0.6795 7855TIP3 OH280138 4.357 9.162 11.797 -0.1997 -0.0456 -0.5383 7855TIP3 H180139 4.348 9.255 11.816 -0.0663 -0.3487 1.1895 7855TIP3 H280140 4.303 9.118 11.864 0.3904 -1.2257 -0.8027 7856TIP3 OH280141 7.493 11.567 0.645 -0.4125 0.7685 -0.0272 7856TIP3 H180142 7.493 11.659 0.672 0.6797 0.7546 0.0435 7856TIP3 H280143 7.548 11.565 0.568 0.6198 -0.0316 0.7097 7857TIP3 OH280144 0.625 5.321 0.909 0.3664 -0.3275 0.2948 7857TIP3 H180145 0.710 5.338 0.950 0.6477 -0.7519 -0.1026 7857TIP3 H280146 0.645 5.262 0.836 0.0100 1.2044 -1.0759 7858TIP3 OH280147 8.595 10.409 10.052 -0.1278 0.2146 0.3030 7858TIP3 H180148 8.508 10.406 10.011 -1.5350 0.5102 3.0218 7858TIP3 H280149 8.656 10.407 9.978 -2.3407 -2.1518 -1.6710 7859TIP3 OH280150 10.177 10.959 11.689 0.4007 0.1900 0.4670 7859TIP3 H180151 10.223 10.948 11.772 0.2062 -0.1544 0.5296 7859TIP3 H280152 10.120 11.034 11.703 1.2751 0.9201 0.2395 7860TIP3 OH280153 10.360 8.353 9.170 -0.0623 -0.7929 0.1325 7860TIP3 H180154 10.453 8.377 9.162 -0.3536 0.1821 -0.6086 7860TIP3 H280155 10.318 8.433 9.202 -0.9731 -0.4768 -1.7366 7861TIP3 OH280156 10.825 8.605 11.800 0.5738 -0.2816 -0.2045 7861TIP3 H180157 10.905 8.596 11.852 0.3491 1.1706 0.4476 7861TIP3 H280158 10.824 8.698 11.774 -1.0540 -0.1993 0.0775 7862TIP3 OH280159 8.074 8.203 11.511 -0.0534 0.1783 -0.3016 7862TIP3 H180160 8.050 8.252 11.590 -1.0090 -0.3081 -0.2826 7862TIP3 H280161 8.148 8.149 11.538 -0.3684 0.0231 0.2571 7863TIP3 OH280162 0.507 6.373 1.611 0.4403 0.1828 -0.3752 7863TIP3 H180163 0.569 6.412 1.550 0.3697 1.8334 0.5239 7863TIP3 H280164 0.546 6.388 1.697 -0.0417 -0.9749 0.0612 7864TIP3 OH280165 6.339 2.494 0.359 0.1431 0.3334 -0.1923 7864TIP3 H180166 6.271 2.477 0.424 -1.3424 -1.7173 -2.1368 7864TIP3 H280167 6.418 2.453 0.396 -0.6039 -0.5436 0.4675 7865TIP3 OH280168 8.953 3.549 12.079 0.0482 0.2957 0.3559 7865TIP3 H180169 8.972 3.638 12.108 -2.4306 1.6260 -1.6639 7865TIP3 H280170 8.870 3.527 12.120 -1.2340 0.4657 -1.9652 7866TIP3 OH280171 4.244 9.660 10.860 -0.3542 0.0465 -0.2599 7866TIP3 H180172 4.290 9.743 10.845 0.9915 -0.1916 2.0958 7866TIP3 H280173 4.308 9.592 10.837 -0.5817 -0.3171 0.1547 7867TIP3 OH280174 11.432 1.410 11.497 -0.3351 0.2607 -0.3595 7867TIP3 H180175 11.494 1.459 11.550 0.7885 -0.2627 -1.1447 7867TIP3 H280176 11.484 1.339 11.459 -1.0801 0.6304 -2.1776 7868TIP3 OH280177 0.115 10.472 13.266 -0.1379 -0.1054 -0.2220 7868TIP3 H180178 0.020 10.464 13.264 -0.4621 2.4578 0.5676 7868TIP3 H280179 0.140 10.484 13.175 -0.8135 0.9920 -0.2774 7869TIP3 OH280180 11.369 0.775 3.053 -0.6929 -0.1428 -0.1035 7869TIP3 H180181 11.360 0.859 3.007 0.0264 -1.1536 -2.2109 7869TIP3 H280182 11.286 0.764 3.099 -0.9916 1.4832 -0.1699 7870TIP3 OH280183 2.153 0.897 11.831 -0.1558 0.1401 0.0192 7870TIP3 H180184 2.069 0.852 11.845 0.0323 -0.4551 -0.6869 7870TIP3 H280185 2.162 0.955 11.906 0.1137 -1.8141 1.5740 7871TIP3 OH280186 5.085 9.308 0.800 0.1104 -0.0168 -0.1586 7871TIP3 H180187 4.993 9.288 0.783 0.1576 -0.1589 -0.2449 7871TIP3 H280188 5.083 9.380 0.863 -0.0571 -0.2163 0.0666 7872TIP3 OH280189 5.878 8.448 9.606 0.0713 -0.3599 -0.0909 7872TIP3 H180190 5.871 8.508 9.680 -0.2296 0.3111 -0.6544 7872TIP3 H280191 5.967 8.412 9.613 1.0433 1.7292 -0.9047 7873TIP3 OH280192 11.109 0.157 11.730 -0.5516 0.1255 0.1907 7873TIP3 H180193 11.077 0.135 11.818 0.1288 -1.7291 0.0073 7873TIP3 H280194 11.043 0.122 11.671 -0.4260 0.3267 -0.0696 7874TIP3 OH280195 11.322 1.111 10.840 0.4064 0.0006 0.4694 7874TIP3 H180196 11.368 1.027 10.840 -0.0069 -0.2283 -0.1267 7874TIP3 H280197 11.255 1.102 10.772 -1.2364 -0.0732 1.9952 7875TIP3 OH280198 8.175 1.349 11.517 -0.0258 0.1475 -0.0418 7875TIP3 H180199 8.089 1.389 11.522 0.0516 0.2370 0.7357 7875TIP3 H280200 8.235 1.419 11.543 0.1349 -0.3825 1.0570 7876TIP3 OH280201 10.015 3.275 1.514 -0.4210 -0.1738 -0.5535 7876TIP3 H180202 9.949 3.252 1.448 -1.5561 1.2136 0.0520 7876TIP3 H280203 10.096 3.286 1.463 -0.5484 -2.1259 -1.2774 7877TIP3 OH280204 2.620 10.604 8.781 -0.7045 -0.6169 -0.1822 7877TIP3 H180205 2.532 10.576 8.807 -1.3370 -0.8453 -2.3907 7877TIP3 H280206 2.615 10.614 8.686 1.0575 1.5371 -0.1276 7878TIP3 OH280207 7.721 7.420 10.072 0.0263 0.6666 0.2828 7878TIP3 H180208 7.678 7.501 10.097 -0.7070 -0.0853 1.5355 7878TIP3 H280209 7.771 7.393 10.149 -0.0886 -0.2939 0.0402 7879TIP3 OH280210 4.642 8.347 10.396 0.1053 0.4026 0.0460 7879TIP3 H180211 4.597 8.268 10.366 1.0098 -0.4720 0.9418 7879TIP3 H280212 4.715 8.358 10.336 0.6951 -0.1543 0.6494 7880TIP3 OH280213 5.638 3.461 11.470 0.0062 -0.8809 -0.1890 7880TIP3 H180214 5.712 3.399 11.468 -0.1511 -1.1154 0.6238 7880TIP3 H280215 5.679 3.547 11.468 0.2588 -1.0100 -0.6938 7881TIP3 OH280216 10.973 10.523 8.852 0.3867 0.2151 -0.0584 7881TIP3 H180217 11.011 10.505 8.765 0.5437 0.3493 -0.0200 7881TIP3 H280218 11.041 10.574 8.896 0.8223 -0.8982 0.5948 7882TIP3 OH280219 4.588 5.338 13.099 -0.1591 0.1228 0.2267 7882TIP3 H180220 4.649 5.407 13.128 -0.9221 0.3268 1.4000 7882TIP3 H280221 4.512 5.386 13.067 0.0016 -0.1528 -0.5946 7883TIP3 OH280222 2.779 1.835 13.583 -0.4685 -0.0012 -0.3006 7883TIP3 H180223 2.829 1.760 13.552 -0.4708 0.4792 -1.5515 7883TIP3 H280224 2.719 1.799 13.647 0.1410 -0.9130 -0.2166 7884TIP3 OH280225 9.261 7.697 10.009 0.2135 -0.4579 -0.2012 7884TIP3 H180226 9.222 7.707 9.922 -1.3800 1.4005 0.6640 7884TIP3 H280227 9.265 7.602 10.022 -1.4431 -0.7626 -1.4935 7885TIP3 OH280228 10.038 6.533 11.092 0.4827 -0.0000 -0.6697 7885TIP3 H180229 9.983 6.458 11.071 -0.6390 0.1565 1.4168 7885TIP3 H280230 9.977 6.605 11.108 1.3810 0.6865 -0.1893 7886TIP3 OH280231 7.697 10.482 0.307 -0.1729 0.2207 -0.3674 7886TIP3 H180232 7.729 10.401 0.267 -2.1301 -1.4739 1.2378 7886TIP3 H280233 7.766 10.508 0.367 -0.7630 -2.2211 1.5459 7887TIP3 OH280234 2.091 6.816 2.372 -0.1046 0.0605 -0.5371 7887TIP3 H180235 2.046 6.900 2.369 1.2563 0.8154 -0.4442 7887TIP3 H280236 2.176 6.833 2.332 0.6595 -0.9658 0.5933 7888TIP3 OH280237 2.790 4.839 12.335 0.1963 -0.0748 -0.5109 7888TIP3 H180238 2.747 4.887 12.263 -1.3721 -1.0662 -0.2928 7888TIP3 H280239 2.875 4.815 12.300 -0.3067 -0.0193 -1.8360 7889TIP3 OH280240 3.675 8.426 8.970 -0.1046 0.2124 -0.3573 7889TIP3 H180241 3.745 8.404 9.033 -0.8131 -0.6823 0.1472 7889TIP3 H280242 3.721 8.468 8.898 1.2117 -1.7827 -0.7793 7890TIP3 OH280243 7.010 6.642 11.753 0.8178 0.6618 0.1113 7890TIP3 H180244 6.989 6.660 11.661 1.6264 2.6444 0.2595 7890TIP3 H280245 7.051 6.556 11.752 -0.6346 -0.0738 -1.1478 7891TIP3 OH280246 9.515 6.492 10.355 0.1183 -0.1312 0.1515 7891TIP3 H180247 9.454 6.497 10.282 2.1634 -0.7990 -1.7313 7891TIP3 H280248 9.475 6.429 10.415 -1.7352 0.6215 -0.2317 7892TIP3 OH280249 1.588 10.822 2.049 0.0051 0.2430 -0.6641 7892TIP3 H180250 1.546 10.756 2.105 -0.9366 -2.2973 -4.0543 7892TIP3 H280251 1.528 10.897 2.051 -2.3817 -1.5154 -1.6792 7893TIP3 OH280252 7.210 11.509 10.730 -0.4239 0.1624 0.2120 7893TIP3 H180253 7.169 11.596 10.731 -2.6604 -0.8179 0.6045 7893TIP3 H280254 7.212 11.483 10.823 2.1176 0.5627 0.3376 7894TIP3 OH280255 5.936 7.080 0.773 -0.1611 0.5605 -0.6585 7894TIP3 H180256 5.847 7.055 0.748 -0.9508 2.6365 -0.1286 7894TIP3 H280257 5.992 7.014 0.731 -1.9594 -1.3382 -0.2366 7895TIP3 OH280258 4.834 9.323 9.988 -0.5079 -0.4746 -0.1654 7895TIP3 H180259 4.913 9.377 9.979 -1.1058 0.4914 0.1273 7895TIP3 H280260 4.865 9.233 9.982 0.7013 -0.1285 0.5257 7896TIP3 OH280261 7.804 11.368 10.225 -0.4521 -0.4965 0.6521 7896TIP3 H180262 7.874 11.387 10.288 0.0504 -2.4750 0.7655 7896TIP3 H280263 7.789 11.274 10.235 -0.2310 -0.9182 -2.3149 7897TIP3 OH280264 7.664 1.203 8.903 -0.3539 0.0801 -0.8120 7897TIP3 H180265 7.620 1.266 8.847 -1.1576 -0.5635 -0.9301 7897TIP3 H280266 7.604 1.128 8.907 1.0299 -1.1341 -1.5579 7898TIP3 OH280267 1.261 6.295 11.327 0.3194 0.2222 0.1224 7898TIP3 H180268 1.251 6.255 11.414 0.3613 0.2454 0.1385 7898TIP3 H280269 1.264 6.389 11.345 -2.3388 0.4410 -0.1128 7899TIP3 OH280270 10.547 3.128 13.103 0.3745 -0.1851 -0.1133 7899TIP3 H180271 10.631 3.117 13.057 0.3794 0.1945 -0.2029 7899TIP3 H280272 10.571 3.135 13.195 0.4303 -0.2313 -0.1248 7900TIP3 OH280273 7.977 3.848 9.967 -0.0783 0.2885 0.0069 7900TIP3 H180274 8.034 3.776 9.940 0.7717 1.1380 -0.5194 7900TIP3 H280275 7.999 3.920 9.907 -1.4819 0.7403 0.0021 7901TIP3 OH280276 2.015 8.778 4.135 0.3743 1.0913 0.7370 7901TIP3 H180277 2.054 8.698 4.171 0.9442 -0.1319 -2.2297 7901TIP3 H280278 1.925 8.777 4.165 -0.1423 -1.6857 -0.5698 7902TIP3 OH280279 1.410 7.865 12.545 0.1207 0.4945 -0.0036 7902TIP3 H180280 1.374 7.926 12.480 0.5403 -1.1105 -1.8043 7902TIP3 H280281 1.503 7.862 12.526 0.5834 1.3787 1.9039 7903TIP3 OH280282 7.875 11.464 0.120 0.3015 0.2293 -0.0863 7903TIP3 H180283 7.802 11.474 0.059 0.0255 -0.5721 0.1056 7903TIP3 H280284 7.923 11.547 0.113 -0.4938 0.6756 -0.3733 7904TIP3 OH280285 9.859 7.211 2.252 -0.1818 0.2768 -0.0371 7904TIP3 H180286 9.818 7.260 2.323 -1.0843 -0.7714 0.1815 7904TIP3 H280287 9.814 7.242 2.173 1.1528 1.8015 -0.2648 7905TIP3 OH280288 8.892 6.136 12.196 -0.1612 0.3090 0.2030 7905TIP3 H180289 8.981 6.169 12.200 0.1161 -0.2670 -0.6980 7905TIP3 H280290 8.864 6.130 12.287 0.3716 1.3859 0.4537 7906TIP3 OH280291 6.683 7.757 12.926 -0.2066 -0.4826 0.4135 7906TIP3 H180292 6.747 7.797 12.868 -1.5567 1.1016 -0.0412 7906TIP3 H280293 6.733 7.690 12.974 1.4949 -0.0967 -0.7403 7907TIP3 OH280294 3.707 8.489 1.968 0.3390 0.0514 0.1016 7907TIP3 H180295 3.611 8.489 1.968 0.2190 0.1963 3.4409 7907TIP3 H280296 3.731 8.398 1.950 -0.3838 0.0236 -0.8112 7908TIP3 OH280297 11.378 3.161 12.082 0.4458 0.4558 -0.2992 7908TIP3 H180298 11.454 3.209 12.047 0.7357 0.3635 0.2043 7908TIP3 H280299 11.364 3.199 12.169 1.8493 -1.6270 0.9106 7909TIP3 OH280300 2.506 10.851 11.368 -0.3151 0.3579 -0.0002 7909TIP3 H180301 2.535 10.847 11.277 -1.6919 -1.5625 -0.4024 7909TIP3 H280302 2.584 10.826 11.419 0.2874 0.8404 -0.6618 7910TIP3 OH280303 11.035 3.457 11.927 0.3246 -0.0832 0.1290 7910TIP3 H180304 11.017 3.526 11.863 -0.2548 -0.6201 -0.3001 7910TIP3 H280305 10.952 3.445 11.973 1.0464 1.1291 1.8384 7911TIP3 OH280306 0.348 8.954 1.238 0.1988 0.6753 0.0945 7911TIP3 H180307 0.414 9.013 1.274 0.8949 0.9796 -1.6313 7911TIP3 H280308 0.393 8.870 1.230 0.1667 0.7027 -0.3952 7912TIP3 OH280309 2.917 5.007 10.178 0.1423 0.6500 0.3597 7912TIP3 H180310 2.844 5.064 10.202 0.7573 0.4005 3.1689 7912TIP3 H280311 2.982 5.066 10.139 -0.0467 1.5622 1.3725 7913TIP3 OH280312 10.143 11.404 9.316 0.4298 0.4515 0.3488 7913TIP3 H180313 10.232 11.379 9.293 0.8799 2.4790 -0.2635 7913TIP3 H280314 10.136 11.384 9.410 1.4649 0.1399 0.3658 7914TIP3 OH280315 8.125 7.887 0.274 0.5226 0.9347 -0.1599 7914TIP3 H180316 8.168 7.966 0.306 1.1897 -0.0970 1.6262 7914TIP3 H280317 8.139 7.889 0.179 -0.5572 3.5493 -0.3516 7915TIP3 OH280318 0.499 5.760 10.583 -0.1446 0.2596 0.0304 7915TIP3 H180319 0.524 5.770 10.492 1.6058 -0.5853 0.3855 7915TIP3 H280320 0.439 5.685 10.584 1.5098 -1.1166 -0.1824 7916TIP3 OH280321 9.674 1.845 9.688 -0.4794 0.1018 -0.2242 7916TIP3 H180322 9.630 1.794 9.756 0.7243 0.5446 0.9316 7916TIP3 H280323 9.611 1.848 9.616 -1.8695 -0.2545 0.9154 7917TIP3 OH280324 10.407 8.930 9.502 -0.2389 0.3758 0.2502 7917TIP3 H180325 10.492 8.953 9.539 -0.0908 -2.0886 1.5809 7917TIP3 H280326 10.344 8.979 9.555 0.1546 -0.8496 1.9245 7918TIP3 OH280327 1.294 1.644 11.984 -0.3104 -0.2056 -0.5755 7918TIP3 H180328 1.210 1.611 11.953 -1.0268 -0.2144 1.2639 7918TIP3 H280329 1.356 1.621 11.915 -1.8344 -0.0299 -2.0504 7919TIP3 OH280330 1.187 8.331 9.345 -0.4494 0.4487 -0.4580 7919TIP3 H180331 1.195 8.419 9.308 0.3325 0.9542 0.8152 7919TIP3 H280332 1.174 8.346 9.439 0.1654 -0.8109 -0.1520 7920TIP3 OH280333 11.574 3.746 12.206 -0.4769 -0.0998 0.3457 7920TIP3 H180334 11.667 3.740 12.224 0.2195 0.4939 -2.5372 7920TIP3 H280335 11.532 3.707 12.283 2.1241 -0.7748 1.5390 7921TIP3 OH280336 0.858 2.525 9.657 -0.4942 -0.0541 -0.4686 7921TIP3 H180337 0.912 2.448 9.671 -2.4393 -1.8224 -2.0923 7921TIP3 H280338 0.774 2.504 9.696 -0.9162 1.4849 -0.4701 7922TIP3 OH280339 5.473 0.077 10.972 -0.1286 0.4891 0.5167 7922TIP3 H180340 5.445 -0.011 10.946 1.8214 -0.1717 0.4608 7922TIP3 H280341 5.459 0.080 11.067 -2.4719 1.0582 0.2229 7923TIP3 OH280342 10.764 9.879 2.801 0.2943 0.7588 0.2153 7923TIP3 H180343 10.721 9.794 2.810 -1.4092 1.5663 0.2530 7923TIP3 H280344 10.753 9.901 2.708 1.2012 0.7103 0.0903 7924TIP3 OH280345 1.345 9.993 11.830 0.2884 -0.4008 0.4244 7924TIP3 H180346 1.415 9.948 11.782 -0.6950 1.5583 -3.1387 7924TIP3 H280347 1.371 10.085 11.830 -1.8427 0.2482 -0.2475 7925TIP3 OH280348 8.421 10.733 10.424 -0.1210 -0.1250 0.2707 7925TIP3 H180349 8.328 10.721 10.439 -0.0460 -2.8164 -0.9195 7925TIP3 H280350 8.462 10.723 10.510 -0.9393 2.2893 1.0154 7926TIP3 OH280351 5.599 8.372 0.669 0.1879 -0.2068 0.2445 7926TIP3 H180352 5.637 8.448 0.625 -2.3807 1.3271 0.4325 7926TIP3 H280353 5.537 8.336 0.604 0.9839 -1.8526 0.3570 7927TIP3 OH280354 9.964 9.338 11.040 -0.1550 -0.5726 -0.0179 7927TIP3 H180355 9.977 9.244 11.046 0.3250 -0.5322 -0.3699 7927TIP3 H280356 10.026 9.367 10.973 0.6453 0.1895 1.0184 7928TIP3 OH280357 0.295 0.906 9.972 -0.1265 0.2393 -0.2882 7928TIP3 H180358 0.293 0.813 9.993 -1.4144 -0.3970 -2.8034 7928TIP3 H280359 0.327 0.910 9.882 0.8322 2.3395 0.0848 7929TIP3 OH280360 8.691 5.581 0.450 -0.1855 0.3116 0.5487 7929TIP3 H180361 8.737 5.568 0.533 1.7431 -0.4209 -0.5644 7929TIP3 H280362 8.699 5.498 0.404 -0.5001 0.9369 -0.7017 7930TIP3 OH280363 10.900 7.248 10.289 0.1619 0.0804 0.3005 7930TIP3 H180364 10.994 7.259 10.302 0.4739 -1.9427 0.1975 7930TIP3 H280365 10.893 7.200 10.206 -0.8176 -1.2901 1.1124 7931TIP3 OH280366 11.253 10.699 10.694 0.1030 -0.4716 0.0821 7931TIP3 H180367 11.170 10.731 10.729 -0.2681 -2.6496 1.3964 7931TIP3 H280368 11.316 10.713 10.765 -0.0379 -2.3687 0.6265 7932TIP3 OH280369 9.435 9.110 9.343 0.2066 -0.2897 0.4666 7932TIP3 H180370 9.363 9.146 9.291 0.3646 0.5871 0.8434 7932TIP3 H280371 9.437 9.163 9.422 -0.4567 -2.0229 1.7022 7933TIP3 OH280372 2.532 0.629 10.161 0.5765 0.2131 0.2269 7933TIP3 H180373 2.580 0.568 10.217 0.5020 0.9718 1.1466 7933TIP3 H280374 2.466 0.668 10.218 1.1567 1.7514 -0.1004 7934TIP3 OH280375 11.050 8.158 10.864 -0.0958 -0.2634 0.4659 7934TIP3 H180376 11.054 8.152 10.769 0.1593 2.7141 0.1991 7934TIP3 H280377 10.957 8.151 10.885 -0.2079 -0.3147 -0.0371 7935TIP3 OH280378 6.933 4.483 10.288 0.4772 -0.5812 0.0574 7935TIP3 H180379 6.853 4.433 10.299 0.4398 -0.4592 0.3429 7935TIP3 H280380 6.920 4.533 10.207 0.1873 -0.4123 0.2076 7936TIP3 OH280381 7.470 8.667 8.361 0.3216 -0.6663 -0.6738 7936TIP3 H180382 7.402 8.679 8.295 1.5556 -1.1720 -2.1161 7936TIP3 H280383 7.550 8.700 8.320 1.0265 -0.4005 0.8275 7937TIP3 OH280384 4.297 6.960 13.508 0.7983 -0.5810 0.2788 7937TIP3 H180385 4.353 6.918 13.443 0.0046 -1.1229 -0.0831 7937TIP3 H280386 4.334 6.935 13.592 1.5232 -0.3212 0.0383 7938TIP3 OH280387 2.959 9.383 11.745 0.6536 -0.1003 -0.3907 7938TIP3 H180388 2.966 9.463 11.798 2.9565 0.6902 -1.7171 7938TIP3 H280389 3.036 9.331 11.771 -0.4970 -1.6731 0.0336 7939TIP3 OH280390 11.419 10.563 12.100 0.9400 0.2524 0.7638 7939TIP3 H180391 11.377 10.556 12.186 -1.7216 2.1130 -0.2398 7939TIP3 H280392 11.451 10.653 12.097 -0.1996 0.6432 -0.6271 7940TIP3 OH280393 11.293 7.173 8.803 0.5580 -0.1576 0.2913 7940TIP3 H180394 11.370 7.117 8.793 0.0419 -0.7870 -0.2727 7940TIP3 H280395 11.225 7.130 8.751 0.5633 1.8243 -1.5091 7941TIP3 OH280396 1.151 8.519 9.986 0.0867 0.3804 -0.6985 7941TIP3 H180397 1.164 8.561 10.071 -0.4137 0.2301 -0.5426 7941TIP3 H280398 1.164 8.425 10.004 -1.8441 0.1461 -0.3863 7942TIP3 OH280399 10.432 9.921 11.998 0.3046 0.5351 -0.5512 7942TIP3 H180400 10.387 9.994 12.039 0.5523 0.3439 0.0702 7942TIP3 H280401 10.460 9.866 12.071 -1.5601 -1.1932 -1.0572 7943TIP3 OH280402 0.455 3.981 1.061 0.4293 0.0233 0.7483 7943TIP3 H180403 0.429 3.919 0.993 -0.2439 -0.4698 1.4278 7943TIP3 H280404 0.403 4.059 1.043 1.2870 0.4145 -0.1172 7944TIP3 OH280405 0.380 7.405 0.404 -0.2619 0.2279 0.0906 7944TIP3 H180406 0.311 7.429 0.466 -0.4375 -1.1893 0.4854 7944TIP3 H280407 0.334 7.361 0.332 -0.0919 2.1172 -1.2460 7945TIP3 OH280408 11.258 7.193 3.880 0.3272 0.1597 -0.5588 7945TIP3 H180409 11.316 7.154 3.946 -0.5814 0.0426 0.1873 7945TIP3 H280410 11.241 7.281 3.912 -0.4435 -0.0344 -0.4216 7946TIP3 OH280411 2.564 10.391 9.919 -0.4445 0.3736 0.3578 7946TIP3 H180412 2.538 10.308 9.957 2.8873 -0.2803 1.5075 7946TIP3 H280413 2.600 10.441 9.992 -0.7550 2.1428 -0.6372 7947TIP3 OH280414 4.990 10.993 8.508 0.2014 0.1113 -0.1719 7947TIP3 H180415 5.082 10.972 8.528 0.4202 -0.9390 -2.0380 7947TIP3 H280416 4.983 11.087 8.525 1.9222 0.4310 -0.9668 7948TIP3 OH280417 4.346 6.982 0.491 -0.0751 0.1684 -0.2539 7948TIP3 H180418 4.437 6.960 0.473 -0.0708 -0.6685 0.6803 7948TIP3 H280419 4.349 7.032 0.573 -0.2814 1.9797 -1.3003 7949TIP3 OH280420 7.859 9.804 13.172 0.1628 0.5415 0.0690 7949TIP3 H180421 7.802 9.876 13.200 0.9523 0.6321 1.4893 7949TIP3 H280422 7.820 9.726 13.212 0.1387 0.3680 -0.2850 7950TIP3 OH280423 5.519 10.323 10.253 0.2436 -0.2364 -0.0858 7950TIP3 H180424 5.474 10.311 10.337 -0.1461 -1.3833 -0.4382 7950TIP3 H280425 5.610 10.342 10.277 0.4951 -2.1346 0.6067 7951TIP3 OH280426 2.555 1.128 12.560 0.3503 0.0008 -0.7647 7951TIP3 H180427 2.638 1.153 12.601 0.6264 -1.0489 -0.6614 7951TIP3 H280428 2.540 1.038 12.588 1.1886 -1.2419 -3.8740 7952TIP3 OH280429 3.133 8.414 13.219 -0.7006 -0.5523 -0.6024 7952TIP3 H180430 3.078 8.342 13.251 -1.3274 0.5986 1.0424 7952TIP3 H280431 3.081 8.454 13.149 -0.7713 -1.0678 -0.8570 7953TIP3 OH280432 1.461 0.313 0.907 -0.0420 -0.1313 -0.0735 7953TIP3 H180433 1.423 0.237 0.862 -0.1195 1.4650 -2.9119 7953TIP3 H280434 1.425 0.389 0.862 1.9388 1.5668 1.0286 7954TIP3 OH280435 0.240 8.198 12.597 0.4562 -0.0690 -0.7151 7954TIP3 H180436 0.258 8.285 12.563 -3.4800 0.5201 -1.7926 7954TIP3 H280437 0.257 8.140 12.522 2.5366 -0.2309 -0.1644 7955TIP3 OH280438 0.966 0.160 10.074 -0.3221 0.6776 0.4024 7955TIP3 H180439 1.023 0.099 10.122 -1.0599 -0.5013 -0.1738 7955TIP3 H280440 0.904 0.191 10.139 0.5911 1.5311 0.9031 7956TIP3 OH280441 5.679 7.212 3.165 -0.3143 -0.8543 0.3749 7956TIP3 H180442 5.615 7.251 3.225 0.6187 0.1302 0.7615 7956TIP3 H280443 5.663 7.256 3.082 -2.1925 -2.8336 -0.4149 7957TIP3 OH280444 8.672 3.465 10.006 0.0580 -0.6104 -0.1826 7957TIP3 H180445 8.702 3.493 10.092 1.7052 -1.6018 -0.3989 7957TIP3 H280446 8.654 3.547 9.959 1.2264 0.0084 0.3943 7958TIP3 OH280447 9.085 9.934 10.511 -0.0124 1.0923 0.1244 7958TIP3 H180448 9.064 9.889 10.429 0.7195 -0.2758 0.6574 7958TIP3 H280449 9.169 9.978 10.494 -0.2853 1.5380 -0.1098 7959TIP3 OH280450 1.752 2.523 9.736 0.3068 0.3854 0.1953 7959TIP3 H180451 1.733 2.490 9.648 -1.5644 -0.5118 0.8888 7959TIP3 H280452 1.818 2.591 9.722 -0.0999 0.4131 -1.9199 7960TIP3 OH280453 9.621 1.521 9.120 0.4920 0.0424 -0.2106 7960TIP3 H180454 9.602 1.479 9.204 -3.1830 -1.5852 -1.6628 7960TIP3 H280455 9.617 1.450 9.056 1.2133 1.5533 -2.0319 7961TIP3 OH280456 0.122 5.682 12.094 -0.2190 0.0554 -0.2493 7961TIP3 H180457 0.181 5.614 12.126 1.9573 2.1112 0.4243 7961TIP3 H280458 0.098 5.731 12.172 2.0589 2.8124 -1.1161 7962TIP3 OH280459 0.819 3.824 9.706 -0.1600 0.3650 -0.2602 7962TIP3 H180460 0.728 3.803 9.686 0.4525 -0.4945 -2.4259 7962TIP3 H280461 0.815 3.873 9.788 -2.4922 -0.2685 0.0749 7963TIP3 OH280462 3.720 1.601 2.203 -0.1538 0.3482 -0.4769 7963TIP3 H180463 3.736 1.662 2.276 -1.8654 0.6368 -0.2935 7963TIP3 H280464 3.625 1.595 2.199 -0.0255 -1.5007 -1.2074 7964TIP3 OH280465 7.789 0.789 11.660 -0.4124 0.4663 0.2867 7964TIP3 H180466 7.839 0.867 11.637 -0.4047 0.7835 1.3303 7964TIP3 H280467 7.814 0.724 11.594 -0.0512 1.1920 -0.3062 7965TIP3 OH280468 6.748 11.235 11.907 0.2413 -0.0327 -0.1658 7965TIP3 H180469 6.666 11.190 11.885 0.4451 0.4497 -2.1502 7965TIP3 H280470 6.722 11.326 11.920 0.4250 0.1135 -0.7628 7966TIP3 OH280471 2.807 5.783 10.167 -0.1026 -0.2655 0.1061 7966TIP3 H180472 2.821 5.835 10.089 -0.5315 -0.6800 -0.2543 7966TIP3 H280473 2.720 5.744 10.155 0.2551 -1.1525 0.3079 7967TIP3 OH280474 9.789 0.594 8.851 0.0895 -0.0151 -0.3695 7967TIP3 H180475 9.720 0.655 8.824 -0.5134 -2.0791 -4.3789 7967TIP3 H280476 9.742 0.517 8.883 0.3313 -1.3602 -2.9516 7968TIP3 OH280477 9.823 3.214 11.811 0.6662 -0.1036 -0.0564 7968TIP3 H180478 9.909 3.255 11.825 1.3372 -0.9892 -1.3613 7968TIP3 H280479 9.830 3.174 11.725 -1.2799 0.2764 -0.4216 7969TIP3 OH280480 2.610 3.185 3.376 0.3891 0.0775 -0.3054 7969TIP3 H180481 2.575 3.274 3.371 0.5987 0.6230 4.1378 7969TIP3 H280482 2.536 3.129 3.350 -0.6077 1.4385 -0.5177 7970TIP3 OH280483 8.470 4.645 9.551 -0.5291 0.3031 0.2566 7970TIP3 H180484 8.457 4.589 9.475 -0.5580 0.4488 0.1531 7970TIP3 H280485 8.393 4.630 9.606 -1.2477 1.3011 -0.4354 7971TIP3 OH280486 3.581 9.223 0.278 0.1779 -0.7459 -0.4182 7971TIP3 H180487 3.544 9.143 0.241 1.0845 -1.0438 -0.6922 7971TIP3 H280488 3.583 9.208 0.372 0.6142 -1.1630 -0.4913 7972TIP3 OH280489 1.893 10.057 9.715 -0.0264 -0.1183 0.1078 7972TIP3 H180490 1.955 9.987 9.736 0.3744 -0.2689 -1.4977 7972TIP3 H280491 1.858 10.033 9.629 3.4660 3.8199 -2.7918 7973TIP3 OH280492 0.332 10.043 11.468 -0.4151 0.3140 0.5741 7973TIP3 H180493 0.368 9.999 11.391 -0.8575 0.1811 0.4432 7973TIP3 H280494 0.406 10.049 11.528 0.3003 1.6408 -0.3814 7974TIP3 OH280495 9.200 8.489 13.598 -0.8909 -0.3071 0.4455 7974TIP3 H180496 9.146 8.437 13.539 -2.4789 0.5911 1.0350 7974TIP3 H280497 9.257 8.425 13.641 -0.9934 -1.1980 -0.7093 7975TIP3 OH280498 10.940 10.670 11.376 -0.0022 0.1846 0.1233 7975TIP3 H180499 10.937 10.638 11.466 -2.1477 0.6010 0.2621 7975TIP3 H280500 10.953 10.765 11.385 -0.9512 0.3341 0.0609 7976TIP3 OH280501 0.340 10.435 9.482 0.2127 -0.3832 -0.1440 7976TIP3 H180502 0.247 10.415 9.477 -0.4571 1.9783 1.0810 7976TIP3 H280503 0.344 10.531 9.474 2.5993 -0.4845 -0.8442 7977TIP3 OH280504 7.637 1.993 2.043 0.3645 0.1761 0.1190 7977TIP3 H180505 7.629 1.898 2.031 -0.2455 0.2954 -0.5058 7977TIP3 H280506 7.728 2.006 2.069 0.6989 -0.5041 -0.6295 7978TIP3 OH280507 7.151 1.241 3.505 0.6450 0.9475 -0.7686 7978TIP3 H180508 7.167 1.147 3.517 0.3234 0.6702 -2.2487 7978TIP3 H280509 7.142 1.251 3.410 -0.1882 2.3350 -0.5661 7979TIP3 OH280510 10.294 8.508 9.726 -0.3569 0.3242 0.2644 7979TIP3 H180511 10.328 8.584 9.679 0.5871 0.2416 0.7665 7979TIP3 H280512 10.259 8.451 9.659 -0.4665 0.9105 -0.1830 7980TIP3 OH280513 11.353 4.142 13.125 0.0289 -0.5267 -0.2109 7980TIP3 H180514 11.268 4.113 13.159 -0.7094 1.4281 -0.2789 7980TIP3 H280515 11.380 4.071 13.067 -1.6197 -1.1330 -0.3144 7981TIP3 OH280516 8.932 9.082 11.011 0.4434 -0.0460 -0.2976 7981TIP3 H180517 8.953 9.003 10.962 -1.8746 -1.8121 1.2881 7981TIP3 H280518 8.930 9.152 10.945 2.2383 -1.3371 -1.8100 7982TIP3 OH280519 5.239 9.493 0.339 0.3934 -0.2522 -0.0510 7982TIP3 H180520 5.302 9.503 0.267 -2.4505 -1.2976 -2.9593 7982TIP3 H280521 5.192 9.577 0.341 -1.9398 -1.3579 -2.1264 7983TIP3 OH280522 8.843 8.376 12.970 0.3800 0.4163 -0.2072 7983TIP3 H180523 8.774 8.385 12.904 -0.4519 -1.4163 0.3245 7983TIP3 H280524 8.795 8.372 13.053 1.3209 1.4623 0.4005 7984TIP3 OH280525 0.510 7.043 9.124 -0.7047 0.1089 -0.3160 7984TIP3 H180526 0.424 7.043 9.165 -0.9193 -0.3216 -0.7700 7984TIP3 H280527 0.495 7.017 9.034 -0.0059 -0.7332 -0.2023 7985TIP3 OH280528 1.307 3.695 13.431 0.5996 0.0278 0.4734 7985TIP3 H180529 1.364 3.715 13.506 1.4631 -0.6380 0.0105 7985TIP3 H280530 1.259 3.617 13.459 0.3479 0.2368 0.6296 7986TIP3 OH280531 1.437 3.545 9.827 -0.8174 -0.3494 -0.6483 7986TIP3 H180532 1.369 3.594 9.873 -0.0660 -0.9554 1.2115 7986TIP3 H280533 1.411 3.453 9.837 0.7650 -0.6659 1.0272 7987TIP3 OH280534 0.726 0.262 9.648 -0.2812 0.1731 0.0141 7987TIP3 H180535 0.754 0.188 9.703 0.7171 -0.5069 -1.3437 7987TIP3 H280536 0.630 0.258 9.651 -0.2455 -0.4402 0.9135 7988TIP3 OH280537 8.919 1.030 9.046 -0.3608 -0.1597 0.2758 7988TIP3 H180538 8.968 0.948 9.051 2.7512 1.4895 -0.6806 7988TIP3 H280539 8.980 1.092 9.007 -2.6236 2.6194 0.8417 7989TIP3 OH280540 0.546 9.535 9.021 0.0723 0.0491 -0.0325 7989TIP3 H180541 0.621 9.477 9.007 -0.9385 -1.3095 0.0023 7989TIP3 H280542 0.489 9.519 8.946 0.7110 2.6051 -1.1691 7990TIP3 OH280543 4.090 0.595 12.935 0.0708 -0.0403 0.3534 7990TIP3 H180544 4.158 0.662 12.932 0.8064 -0.7612 0.5712 7990TIP3 H280545 4.040 0.607 12.855 1.8050 -0.8782 -0.9179 7991TIP3 OH280546 5.635 6.218 1.334 0.3922 0.2893 -0.1461 7991TIP3 H180547 5.683 6.284 1.384 0.3689 0.7795 -0.7482 7991TIP3 H280548 5.653 6.240 1.242 0.0736 -0.3135 -0.3609 7992TIP3 OH280549 11.035 6.109 12.979 -0.0932 -0.1208 -0.7138 7992TIP3 H180550 11.071 6.186 12.934 1.7882 -0.2056 0.5451 7992TIP3 H280551 10.971 6.145 13.040 0.8518 0.4996 -0.0532 7993TIP3 OH280552 5.458 1.781 8.732 -0.4244 -0.1322 0.2006 7993TIP3 H180553 5.467 1.877 8.731 0.7466 -0.2285 0.1786 7993TIP3 H280554 5.512 1.752 8.658 -0.3219 -0.8491 0.5576 7994TIP3 OH280555 3.122 10.219 12.929 -0.3330 -0.3451 0.4096 7994TIP3 H180556 3.093 10.269 12.853 -0.2221 0.4511 0.8764 7994TIP3 H280557 3.041 10.189 12.971 -0.3954 -1.8095 -0.6461 7995TIP3 OH280558 1.067 11.076 10.310 -0.3222 -0.1803 0.0897 7995TIP3 H180559 1.029 10.992 10.284 -1.6550 -0.0717 1.5250 7995TIP3 H280560 1.082 11.121 10.227 -2.5568 -0.6110 -0.6302 7996TIP3 OH280561 5.155 0.705 12.844 0.4082 0.0228 -0.4490 7996TIP3 H180562 5.061 0.706 12.824 0.4034 0.6697 -0.4061 7996TIP3 H280563 5.193 0.648 12.777 -0.0347 -0.3952 -0.3546 7997TIP3 OH280564 11.514 9.888 8.672 -0.0746 0.3249 -0.4242 7997TIP3 H180565 11.516 9.966 8.727 0.6171 0.1696 -0.2113 7997TIP3 H280566 11.441 9.902 8.612 -0.4307 0.7865 0.1135 7998TIP3 OH280567 8.753 0.937 10.658 0.7593 -0.4228 -0.1657 7998TIP3 H180568 8.757 0.924 10.563 -1.3027 1.2138 -0.5406 7998TIP3 H280569 8.677 0.886 10.686 1.2779 -0.7936 0.6091 7999TIP3 OH280570 2.501 9.983 2.669 0.0361 0.0775 0.4236 7999TIP3 H180571 2.580 10.035 2.680 -1.4687 2.4295 0.7651 7999TIP3 H280572 2.434 10.046 2.645 -1.8858 -1.7449 0.7079 8000TIP3 OH280573 0.681 1.435 9.179 -0.5601 -0.2876 0.1793 8000TIP3 H180574 0.615 1.504 9.183 2.4274 3.2294 -2.6246 8000TIP3 H280575 0.673 1.400 9.090 1.3717 0.4951 -0.3725 8001TIP3 OH280576 2.347 9.617 1.611 -0.3236 0.2016 0.0920 8001TIP3 H180577 2.272 9.557 1.616 -0.8863 0.9691 1.9984 8001TIP3 H280578 2.317 9.696 1.657 0.6357 1.7106 -1.7435 8002TIP3 OH280579 1.470 8.263 0.195 0.2832 -0.1003 0.3009 8002TIP3 H180580 1.487 8.351 0.162 0.1810 0.2686 1.1938 8002TIP3 H280581 1.386 8.238 0.157 1.1501 -0.5581 -1.4032 8003TIP3 OH280582 7.508 1.550 0.797 0.0788 -0.3312 -0.2900 8003TIP3 H180583 7.541 1.491 0.865 1.1042 -0.6770 -1.0601 8003TIP3 H280584 7.416 1.561 0.818 0.3159 -0.6263 1.0131 8004TIP3 OH280585 3.468 9.523 9.150 0.2226 0.0131 0.3378 8004TIP3 H180586 3.379 9.488 9.146 0.3840 -0.5041 1.1185 8004TIP3 H280587 3.458 9.610 9.190 -0.1160 0.6812 -1.1308 8005TIP3 OH280588 8.318 10.295 10.268 -0.6065 0.0287 0.0117 8005TIP3 H180589 8.270 10.229 10.217 0.4814 -0.9015 0.1399 8005TIP3 H280590 8.395 10.248 10.301 0.5666 1.5454 -0.4595 8006TIP3 OH280591 6.345 0.138 11.601 -0.1545 -0.3880 0.6009 8006TIP3 H180592 6.312 0.122 11.690 0.6193 -0.8944 0.8057 8006TIP3 H280593 6.376 0.052 11.572 -0.4038 -0.2247 -0.1661 8007TIP3 OH280594 0.224 1.270 9.166 0.1006 -0.0541 -0.2472 8007TIP3 H180595 0.219 1.265 9.071 1.1876 -0.5025 -0.2953 8007TIP3 H280596 0.297 1.212 9.189 -0.8441 -0.8086 0.9490 8008TIP3 OH280597 7.793 11.017 1.894 -0.1220 -0.2695 0.1665 8008TIP3 H180598 7.806 10.980 1.982 -0.6421 -0.2762 0.2421 8008TIP3 H280599 7.867 10.983 1.843 -1.3761 -2.6692 -0.1901 8009TIP3 OH280600 9.172 0.725 10.324 0.2881 0.1196 -0.2661 8009TIP3 H180601 9.192 0.813 10.292 -1.3998 0.4755 -0.4425 8009TIP3 H280602 9.112 0.740 10.398 -0.5192 -0.8881 -0.6998 8010TIP3 OH280603 2.148 4.139 9.154 0.4938 -0.0434 0.1519 8010TIP3 H180604 2.240 4.151 9.133 0.5848 -2.4543 -1.2226 8010TIP3 H280605 2.104 4.132 9.069 -0.4091 -2.1072 0.7215 8011TIP3 OH280606 0.052 1.582 11.142 -0.0596 0.0343 -0.1952 8011TIP3 H180607 0.099 1.661 11.113 -1.2216 0.9916 0.4506 8011TIP3 H280608 0.100 1.552 11.219 0.1297 0.3698 -0.1813 8012TIP3 OH280609 10.456 3.976 13.406 0.1307 0.6186 -0.1100 8012TIP3 H180610 10.541 3.933 13.397 0.3488 1.0491 -0.0944 8012TIP3 H280611 10.453 4.039 13.334 -1.4551 -1.5105 -2.0982 8013TIP3 OH280612 8.872 11.506 1.976 -0.3691 -0.2102 -0.1375 8013TIP3 H180613 8.817 11.584 1.980 1.3579 1.1616 -1.7074 8013TIP3 H280614 8.838 11.450 2.046 -1.9157 1.7529 0.7887 8014TIP3 OH280615 9.504 4.942 10.825 0.1940 0.2261 0.2644 8014TIP3 H180616 9.463 5.007 10.883 0.2739 -0.5539 1.2365 8014TIP3 H280617 9.433 4.881 10.804 0.8753 -1.4099 2.3575 8015TIP3 OH280618 0.856 0.916 0.719 0.4218 0.5253 -0.0187 8015TIP3 H180619 0.936 0.967 0.713 1.7361 -1.5108 -0.7987 8015TIP3 H280620 0.861 0.854 0.647 -1.4277 -0.2656 0.4616 8016TIP3 OH280621 8.664 10.605 10.868 -0.0185 0.1784 -0.0188 8016TIP3 H180622 8.755 10.577 10.870 0.3906 1.2333 -1.5184 8016TIP3 H280623 8.644 10.629 10.958 1.4273 0.6079 0.2147 8017TIP3 OH280624 6.328 9.643 1.846 -0.9512 0.2597 -0.0431 8017TIP3 H180625 6.394 9.710 1.829 -0.0664 -0.4368 0.5871 8017TIP3 H280626 6.374 9.576 1.896 -1.4817 -1.4325 -1.7067 8018TIP3 OH280627 2.091 4.282 9.433 -0.0099 0.0372 -0.1461 8018TIP3 H180628 2.152 4.354 9.419 1.4547 -1.3120 -1.0274 8018TIP3 H280629 2.060 4.260 9.346 -0.0335 -0.7352 0.0516 8019TIP3 OH280630 3.097 0.307 11.542 0.0588 0.5280 -0.5351 8019TIP3 H180631 3.043 0.383 11.518 1.2387 1.0195 -1.7495 8019TIP3 H280632 3.094 0.251 11.464 1.0138 0.3997 -0.4850 8020TIP3 OH280633 2.403 4.879 1.471 0.1359 -0.1264 -0.2467 8020TIP3 H180634 2.397 4.955 1.530 -0.3531 -2.1562 2.5164 8020TIP3 H280635 2.494 4.849 1.479 0.1420 -0.2643 -0.7778 8021TIP3 OH280636 2.702 9.248 2.027 -0.1037 -0.3200 -0.5096 8021TIP3 H180637 2.707 9.209 1.940 -0.1212 -0.4591 -0.4493 8021TIP3 H280638 2.617 9.220 2.061 -0.5158 0.5247 -0.8219 8022TIP3 OH280639 11.379 1.689 12.469 -0.2011 -0.0363 0.4156 8022TIP3 H180640 11.331 1.642 12.401 -0.1284 -0.2136 0.4875 8022TIP3 H280641 11.424 1.621 12.519 0.9250 0.1794 -0.2566 8023TIP3 OH280642 2.998 10.474 8.468 0.4755 -0.4514 0.2905 8023TIP3 H180643 2.976 10.381 8.474 -0.0714 -0.3660 -0.2962 8023TIP3 H280644 3.051 10.481 8.389 0.2443 -0.2108 0.1585 8024TIP3 OH280645 10.287 0.221 9.812 -0.2866 0.2970 -0.1359 8024TIP3 H180646 10.234 0.222 9.891 0.1261 4.0942 0.2605 8024TIP3 H280647 10.228 0.254 9.744 0.1464 -0.3392 -0.8350 8025TIP3 OH280648 5.238 8.417 10.365 -0.7176 0.0033 0.2389 8025TIP3 H180649 5.322 8.453 10.394 -1.1879 0.8676 0.5555 8025TIP3 H280650 5.259 8.366 10.287 -0.0539 1.0728 -0.2973 8026TIP3 OH280651 2.451 7.814 2.739 -0.6690 -0.3710 0.5389 8026TIP3 H180652 2.504 7.893 2.727 -0.4039 -0.4148 1.3672 8026TIP3 H280653 2.383 7.821 2.672 0.3758 -0.3211 -0.5592 8027TIP3 OH280654 6.296 9.056 12.473 0.3453 0.2335 0.3361 8027TIP3 H180655 6.363 9.004 12.428 0.4123 0.4353 0.2011 8027TIP3 H280656 6.273 9.125 12.411 0.1082 0.2427 0.4344 8028TIP3 OH280657 5.311 7.972 1.755 -0.0666 0.2269 0.2528 8028TIP3 H180658 5.330 7.918 1.832 3.6731 2.3799 1.0966 8028TIP3 H280659 5.376 7.945 1.691 -1.8859 -0.1568 -1.5242 8029TIP3 OH280660 4.747 7.918 12.635 -0.0693 -0.2478 -0.2969 8029TIP3 H180661 4.746 7.926 12.731 0.6769 -0.5626 -0.2638 8029TIP3 H280662 4.654 7.924 12.611 -0.1414 2.2655 0.2402 8030TIP3 OH280663 2.705 2.686 10.504 -0.2504 -0.2861 -0.3056 8030TIP3 H180664 2.714 2.595 10.475 2.9897 -0.0913 -0.2818 8030TIP3 H280665 2.663 2.679 10.590 1.6560 -2.0350 0.5940 8031TIP3 OH280666 2.340 11.478 12.103 -0.2652 -0.3592 0.6365 8031TIP3 H180667 2.294 11.472 12.020 -0.5172 -2.7738 0.8794 8031TIP3 H280668 2.277 11.516 12.164 -0.1520 1.1982 -0.1753 8032TIP3 OH280669 11.324 6.318 8.638 0.2564 -0.2761 0.2548 8032TIP3 H180670 11.353 6.262 8.567 2.6253 -2.0004 2.3921 8032TIP3 H280671 11.296 6.400 8.596 0.7867 -1.4945 -2.6210 8033TIP3 OH280672 2.698 2.341 0.897 -0.0300 0.1052 -0.8464 8033TIP3 H180673 2.655 2.426 0.886 0.6079 0.6268 0.4935 8033TIP3 H280674 2.654 2.302 0.973 -0.5864 -0.9517 -1.6889 8034TIP3 OH280675 1.619 7.735 10.526 -0.4035 0.1858 -0.1984 8034TIP3 H180676 1.614 7.752 10.432 0.3935 -0.6797 -0.4081 8034TIP3 H280677 1.627 7.821 10.566 -0.7508 0.5576 -0.9208 8035TIP3 OH280678 6.945 5.264 2.797 0.0803 0.0162 -0.1507 8035TIP3 H180679 6.873 5.316 2.834 0.2731 -1.6651 2.9119 8035TIP3 H280680 6.901 5.200 2.740 -0.9631 -0.8935 1.5661 8036TIP3 OH280681 4.060 10.445 10.172 0.1166 0.1859 -0.1120 8036TIP3 H180682 4.150 10.415 10.179 -0.8405 -2.8808 0.6799 8036TIP3 H280683 4.057 10.527 10.222 1.7973 -1.3625 2.7926 8037TIP3 OH280684 9.385 9.533 8.803 0.4087 0.7400 0.3331 8037TIP3 H180685 9.425 9.590 8.738 1.3916 -1.6259 -1.2916 8037TIP3 H280686 9.291 9.541 8.787 0.3288 3.3834 1.5693 8038TIP3 OH280687 6.412 7.458 10.216 0.1511 -0.0895 -0.4526 8038TIP3 H180688 6.388 7.391 10.280 2.8144 -0.0791 0.6989 8038TIP3 H280689 6.334 7.511 10.206 -0.7631 -0.8984 1.7835 8039TIP3 OH280690 10.364 1.756 9.928 -0.5237 0.0921 0.4388 8039TIP3 H180691 10.332 1.823 9.868 1.5494 -1.1462 -2.2831 8039TIP3 H280692 10.459 1.757 9.916 -0.1100 -0.9921 2.9575 8040TIP3 OH280693 10.600 2.643 13.075 0.0952 -0.9408 0.3953 8040TIP3 H180694 10.524 2.655 13.018 0.1497 0.3084 0.5586 8040TIP3 H280695 10.564 2.607 13.156 -0.7423 1.8121 1.3671 8041TIP3 OH280696 2.842 9.367 2.973 0.5599 -0.5198 -0.2515 8041TIP3 H180697 2.883 9.373 2.887 -1.4903 0.5011 -1.2368 8041TIP3 H280698 2.887 9.432 3.026 0.2334 0.5747 -1.2913 8042TIP3 OH280699 0.348 6.367 10.015 0.3483 0.3047 0.6939 8042TIP3 H180700 0.409 6.395 9.947 -2.6314 -0.7174 -2.6798 8042TIP3 H280701 0.358 6.272 10.018 -0.6122 0.1939 0.5467 8043TIP3 OH280702 4.204 8.755 12.176 -0.1310 1.0231 0.0147 8043TIP3 H180703 4.230 8.667 12.203 -0.3378 1.2042 0.8108 8043TIP3 H280704 4.146 8.741 12.101 -1.0070 0.4343 0.7960 8044TIP3 OH280705 1.001 10.491 9.274 0.6876 -0.2992 -0.5951 8044TIP3 H180706 0.922 10.452 9.310 0.8044 -1.4176 -1.5149 8044TIP3 H280707 1.041 10.422 9.222 0.6736 1.1418 -2.6442 8045TIP3 OH280708 9.784 6.742 8.856 0.0154 -0.1252 0.3012 8045TIP3 H180709 9.827 6.734 8.771 -0.0707 0.8274 0.1550 8045TIP3 H280710 9.855 6.758 8.918 -0.0017 0.1497 0.2537 8046TIP3 OH280711 3.219 5.900 3.226 0.2895 -0.3702 0.2845 8046TIP3 H180712 3.189 5.837 3.291 1.2349 -2.3205 -1.0589 8046TIP3 H280713 3.175 5.982 3.249 -2.1405 -1.8417 1.2679 8047TIP3 OH280714 2.514 5.089 11.219 -0.4850 0.2421 -0.8459 8047TIP3 H180715 2.576 5.017 11.219 -1.4151 -0.5857 -0.2056 8047TIP3 H280716 2.534 5.139 11.298 -0.4180 0.1662 -0.8150 8048TIP3 OH280717 10.064 1.169 4.465 0.4443 -0.4023 -0.1041 8048TIP3 H180718 9.977 1.205 4.447 0.6125 0.9140 1.4850 8048TIP3 H280719 10.053 1.074 4.457 -0.2007 -0.1607 -3.6366 8049TIP3 OH280720 5.277 8.702 12.152 0.2918 0.4476 0.3618 8049TIP3 H180721 5.232 8.692 12.236 2.2428 2.2133 1.6874 8049TIP3 H280722 5.291 8.796 12.143 0.2161 0.2970 -1.9517 8050TIP3 OH280723 0.190 10.326 11.023 -0.5658 -0.1480 -0.1594 8050TIP3 H180724 0.231 10.346 11.107 -1.2861 -2.5266 0.8393 8050TIP3 H280725 0.179 10.412 10.981 0.9366 0.9893 1.6073 8051TIP3 OH280726 10.096 4.143 3.346 0.4827 -0.3122 0.2972 8051TIP3 H180727 10.179 4.185 3.367 -0.0198 0.7321 0.2689 8051TIP3 H280728 10.059 4.195 3.274 -0.9806 0.3329 1.4483 8052TIP3 OH280729 10.479 10.498 8.227 -0.1802 0.0223 0.2145 8052TIP3 H180730 10.440 10.417 8.260 0.9110 -1.1149 -1.1300 8052TIP3 H280731 10.563 10.503 8.272 -0.9969 1.4631 1.6953 8053TIP3 OH280732 10.462 0.235 10.621 -0.0788 0.2334 0.4606 8053TIP3 H180733 10.521 0.288 10.675 -0.3358 1.4568 -0.3859 8053TIP3 H280734 10.374 0.269 10.641 -0.2941 -0.1874 0.2355 8054TIP3 OH280735 2.196 11.069 10.247 -0.6892 -0.7075 0.4228 8054TIP3 H180736 2.228 11.022 10.324 -0.2722 -1.3681 -0.1398 8054TIP3 H280737 2.270 11.069 10.186 -1.2338 -0.8019 -0.2527 8055TIP3 OH280738 2.108 10.969 10.614 0.5204 0.0780 0.7005 8055TIP3 H180739 2.075 11.053 10.645 1.6957 0.0645 2.0814 8055TIP3 H280740 2.057 10.904 10.663 0.2122 -0.0093 0.2703 8056TIP3 OH280741 10.982 5.840 1.252 0.6417 0.5667 0.1802 8056TIP3 H180742 11.052 5.816 1.191 0.5238 -2.4404 1.0782 8056TIP3 H280743 10.924 5.897 1.201 2.2200 0.7838 -1.4701 8057TIP3 OH280744 1.968 10.919 10.357 -0.0136 -0.3860 -0.2372 8057TIP3 H180745 1.920 11.002 10.352 -1.6161 -1.2089 0.4584 8057TIP3 H280746 2.028 10.931 10.431 0.4729 0.4678 -0.7482 8058TIP3 OH280747 4.030 8.713 11.968 0.3875 0.0254 -0.1000 8058TIP3 H180748 4.038 8.774 11.896 -0.5857 0.0715 -0.1771 8058TIP3 H280749 3.989 8.635 11.930 -1.3266 0.5218 0.6392 8059TIP3 OH280750 3.076 4.640 13.379 0.2906 0.0476 0.5835 8059TIP3 H180751 3.151 4.655 13.322 -0.6412 -0.0630 -0.7049 8059TIP3 H280752 3.104 4.673 13.464 1.2070 1.5292 -0.2533 8060TIP3 OH280753 10.473 11.495 11.500 0.2301 -0.0681 -0.8136 8060TIP3 H180754 10.416 11.455 11.435 -0.1565 0.1754 -0.6259 8060TIP3 H280755 10.472 11.588 11.479 1.3258 -0.1733 -1.4029 8061TIP3 OH280756 0.803 1.356 12.851 0.0492 0.2187 0.0273 8061TIP3 H180757 0.767 1.267 12.856 1.3685 -0.4243 -1.1634 8061TIP3 H280758 0.896 1.346 12.869 0.7642 0.8743 -2.7608 8062TIP3 OH280759 0.446 6.311 0.699 -0.4380 -0.1876 -1.0218 8062TIP3 H180760 0.378 6.244 0.705 -1.4098 0.3995 -4.0548 8062TIP3 H280761 0.398 6.393 0.690 0.7391 0.7809 0.8669 8063TIP3 OH280762 3.458 9.815 9.434 -0.1266 -0.4726 -0.3790 8063TIP3 H180763 3.476 9.909 9.426 2.1649 -0.9507 -1.5716 8063TIP3 H280764 3.395 9.797 9.365 -1.0164 0.2715 0.2181 8064TIP3 OH280765 4.209 11.481 8.928 -0.0846 0.2814 -0.2609 8064TIP3 H180766 4.116 11.474 8.906 -0.4117 1.3565 0.6759 8064TIP3 H280767 4.254 11.489 8.844 -0.6715 -1.5682 -0.8117 8065TIP3 OH280768 6.009 8.390 10.761 0.2516 -0.3714 0.0359 8065TIP3 H180769 6.009 8.320 10.826 -0.9917 -0.1246 0.3094 8065TIP3 H280770 5.992 8.470 10.811 -1.7644 -0.2978 -0.6735 8066TIP3 OH280771 8.375 8.404 13.303 0.0118 0.6079 0.4732 8066TIP3 H180772 8.310 8.382 13.236 1.4869 0.7317 -1.0849 8066TIP3 H280773 8.362 8.339 13.372 -0.9203 -0.1482 -0.3839 8067TIP3 OH280774 4.239 3.658 11.501 0.7081 -0.1731 -0.2390 8067TIP3 H180775 4.145 3.639 11.500 0.5503 0.4945 -1.7736 8067TIP3 H280776 4.247 3.739 11.550 0.6938 -1.0280 1.2378 8068TIP3 OH280777 2.561 6.780 13.099 -0.5869 -0.1099 0.1188 8068TIP3 H180778 2.482 6.812 13.055 0.2578 0.2516 -1.2046 8068TIP3 H280779 2.633 6.812 13.045 0.4161 -1.9033 0.3081 8069TIP3 OH280780 11.338 0.664 1.125 0.1986 0.0701 0.1234 8069TIP3 H180781 11.275 0.715 1.175 -0.1861 2.3453 -2.4474 8069TIP3 H280782 11.422 0.706 1.143 0.3393 -0.2770 0.2817 8070TIP3 OH280783 11.555 4.305 1.175 -0.3003 -0.5204 -0.3590 8070TIP3 H180784 11.463 4.326 1.161 -0.3763 -0.9537 -0.5208 8070TIP3 H280785 11.555 4.215 1.207 0.0168 -0.2562 0.4061 8071TIP3 OH280786 9.871 6.562 12.994 -0.3938 -0.3990 -0.0973 8071TIP3 H180787 9.790 6.549 13.043 -0.4173 -2.0064 -0.5249 8071TIP3 H280788 9.844 6.562 12.902 -0.1381 0.9542 -0.1885 8072TIP3 OH280789 8.860 9.672 11.637 0.1699 0.2128 0.4576 8072TIP3 H180790 8.828 9.761 11.624 -0.5610 0.2084 1.9307 8072TIP3 H280791 8.950 9.683 11.665 0.0204 0.5207 0.8362 8073TIP3 OH280792 11.323 5.422 11.533 -0.1743 -0.1575 0.7505 8073TIP3 H180793 11.278 5.381 11.607 0.1489 -1.7943 0.0829 8073TIP3 H280794 11.267 5.495 11.508 -2.5959 -2.1525 -0.1065 8074TIP3 OH280795 1.596 10.109 13.162 0.6010 -0.0918 0.6110 8074TIP3 H180796 1.510 10.145 13.141 1.2480 1.2083 0.1490 8074TIP3 H280797 1.658 10.172 13.127 1.7539 -0.9349 1.0903 8075TIP3 OH280798 1.146 2.016 1.651 1.0190 -0.8692 0.2363 8075TIP3 H180799 1.084 2.059 1.592 -0.8659 -0.1129 2.6179 8075TIP3 H280800 1.105 1.932 1.673 1.2288 -0.7300 1.2083 8076TIP3 OH280801 1.407 6.909 13.630 -0.3523 0.8078 0.2282 8076TIP3 H180802 1.394 6.921 13.536 -0.8500 -2.6273 -0.2564 8076TIP3 H280803 1.332 6.953 13.670 -1.7159 -0.1150 -1.2026 8077TIP3 OH280804 4.181 10.020 10.487 -0.5326 -0.1400 -0.4596 8077TIP3 H180805 4.174 10.107 10.448 -0.9384 0.3368 0.6413 8077TIP3 H280806 4.103 10.012 10.542 1.1518 0.2545 2.2082 8078TIP3 OH280807 3.409 0.993 9.131 0.7481 -0.5226 -0.3031 8078TIP3 H180808 3.365 1.018 9.049 -0.2387 0.1119 0.3940 8078TIP3 H280809 3.485 0.942 9.103 0.5221 -0.1746 -1.6204 8079TIP3 OH280810 0.468 10.328 4.148 -0.4040 -0.5249 -0.3229 8079TIP3 H180811 0.494 10.416 4.174 0.6603 -0.3179 -1.9294 8079TIP3 H280812 0.543 10.294 4.099 -1.2220 -1.8965 -0.6904 8080TIP3 OH280813 5.578 7.528 11.643 0.0720 0.2361 -0.3504 8080TIP3 H180814 5.648 7.590 11.662 1.4063 -1.5316 0.7923 8080TIP3 H280815 5.619 7.459 11.592 -0.4444 -1.5135 1.4720 8081TIP3 OH280816 2.352 10.050 12.345 0.7166 -0.5368 -0.0190 8081TIP3 H180817 2.376 10.141 12.361 -0.6781 -0.0343 -0.6505 8081TIP3 H280818 2.293 10.028 12.417 0.9878 -0.9322 0.0866 8082TIP3 OH280819 7.340 7.230 10.519 0.0160 0.2919 0.4391 8082TIP3 H180820 7.251 7.206 10.493 0.5482 0.5693 -1.8370 8082TIP3 H280821 7.342 7.325 10.513 1.3914 0.1905 -3.2591 8083TIP3 OH280822 4.631 10.292 11.691 -0.0367 -0.0407 -0.2354 8083TIP3 H180823 4.569 10.291 11.764 -0.5673 0.0948 -0.6753 8083TIP3 H280824 4.601 10.222 11.633 0.2293 0.0192 -0.4477 8084TIP3 OH280825 8.268 1.076 1.115 0.2386 0.0338 0.1244 8084TIP3 H180826 8.248 1.162 1.078 0.8940 0.0674 -0.1669 8084TIP3 H280827 8.303 1.026 1.041 -1.8317 -1.0916 -0.1718 8085TIP3 OH280828 10.965 0.308 3.600 -0.3923 0.0286 -0.7349 8085TIP3 H180829 10.934 0.300 3.510 -1.3515 -2.0383 -0.2908 8085TIP3 H280830 11.013 0.227 3.616 -0.5118 0.2034 0.7045 8086TIP3 OH280831 11.037 4.699 12.418 0.3298 -0.1222 -0.5171 8086TIP3 H180832 11.078 4.628 12.369 -1.0496 -0.6427 -0.9474 8086TIP3 H280833 10.945 4.695 12.394 0.2163 1.8461 -0.5888 8087TIP3 OH280834 5.988 7.830 3.128 -0.1566 -0.5039 -0.0674 8087TIP3 H180835 5.943 7.818 3.045 -0.3444 -0.1814 -0.0161 8087TIP3 H280836 5.922 7.810 3.194 -0.6465 1.2299 0.0314 8088TIP3 OH280837 1.778 0.314 11.373 -0.1585 -0.3742 0.2028 8088TIP3 H180838 1.698 0.347 11.415 0.4100 -0.9111 1.7473 8088TIP3 H280839 1.806 0.386 11.316 -1.0894 0.2765 0.5413 8089TIP3 OH280840 3.872 7.518 10.922 0.1765 -0.0183 -0.1061 8089TIP3 H180841 3.884 7.459 10.848 -0.4943 -0.5623 0.2068 8089TIP3 H280842 3.782 7.551 10.913 -0.0455 -0.3822 0.6610 8090TIP3 OH280843 3.107 2.007 0.362 0.3668 -0.0302 0.3398 8090TIP3 H180844 3.059 1.956 0.297 -0.1848 2.8925 -1.7316 8090TIP3 H280845 3.078 1.971 0.446 -0.0657 -2.9293 -0.9133 8091TIP3 OH280846 5.054 5.459 13.477 0.8839 0.3500 -0.2669 8091TIP3 H180847 5.066 5.451 13.571 -0.6940 -0.9323 -0.1322 8091TIP3 H280848 5.074 5.551 13.458 -1.0357 1.2647 1.6958 8092TIP3 OH280849 10.322 2.529 9.825 0.3357 -0.6004 -0.2992 8092TIP3 H180850 10.320 2.613 9.871 1.3698 -0.8696 0.2792 8092TIP3 H280851 10.394 2.538 9.763 0.0252 -0.8320 -0.6917 8093TIP3 OH280852 4.077 10.688 1.586 0.2819 0.2351 0.1430 8093TIP3 H180853 4.169 10.681 1.609 -0.3139 1.0982 3.1115 8093TIP3 H280854 4.033 10.711 1.667 -2.6326 -0.5007 -1.1011 8094TIP3 OH280855 7.056 2.135 0.995 -0.4205 -0.0375 -0.4062 8094TIP3 H180856 7.035 2.073 0.926 -1.0793 -0.7745 0.4263 8094TIP3 H280857 7.108 2.084 1.058 -2.8349 -0.4689 1.4064 8095TIP3 OH280858 8.947 9.677 0.194 -0.5070 0.0984 0.3718 8095TIP3 H180859 8.999 9.606 0.158 -0.5094 0.0392 0.4840 8095TIP3 H280860 8.898 9.712 0.120 -0.2812 0.1759 0.2602 8096TIP3 OH280861 3.365 0.567 8.536 0.0296 0.1366 0.1629 8096TIP3 H180862 3.449 0.531 8.567 -0.5283 -0.4403 1.0555 8096TIP3 H280863 3.363 0.656 8.570 0.2217 0.1030 0.2647 8097TIP3 OH280864 4.492 3.812 13.069 0.7813 -0.3589 -0.3964 8097TIP3 H180865 4.438 3.890 13.053 0.2991 -0.5628 0.1834 8097TIP3 H280866 4.429 3.740 13.073 1.0283 -0.5367 0.7617 8098TIP3 OH280867 0.148 0.295 0.386 -0.2531 -0.4857 0.0832 8098TIP3 H180868 0.152 0.238 0.463 0.3368 -0.8537 -0.2141 8098TIP3 H280869 0.056 0.321 0.381 -0.4047 -0.8960 0.5986 8099TIP3 OH280870 7.788 0.259 9.364 0.1372 0.1951 -0.2115 8099TIP3 H180871 7.845 0.333 9.387 -0.5411 0.6406 0.0621 8099TIP3 H280872 7.827 0.184 9.409 0.6695 0.4373 -0.2572 8100TIP3 OH280873 0.070 6.064 11.790 0.6308 0.4810 0.2123 8100TIP3 H180874 0.042 6.086 11.879 -0.8347 2.1030 -0.5808 8100TIP3 H280875 0.063 5.968 11.786 1.1684 0.3373 1.9565 8101TIP3 OH280876 0.612 5.500 0.626 0.0380 0.2823 0.3274 8101TIP3 H180877 0.557 5.491 0.549 1.3902 0.1269 -0.6624 8101TIP3 H280878 0.552 5.523 0.697 -1.6089 -2.0336 -0.2131 8102TIP3 OH280879 8.144 7.452 11.657 -0.2991 -0.4276 -0.3709 8102TIP3 H180880 8.231 7.413 11.664 -0.1309 -0.2785 -1.3627 8102TIP3 H280881 8.129 7.459 11.562 -0.5031 1.4871 -0.2370 8103TIP3 OH280882 4.405 3.836 11.955 0.0376 0.3149 0.6538 8103TIP3 H180883 4.428 3.744 11.949 1.3926 0.5722 1.5661 8103TIP3 H280884 4.478 3.882 11.913 -0.8416 0.9794 -0.2177 8104TIP3 OH280885 8.614 5.278 0.553 -0.0220 0.0116 -0.1264 8104TIP3 H180886 8.549 5.347 0.541 1.7094 1.4970 -1.4390 8104TIP3 H280887 8.567 5.210 0.602 -1.3345 2.7663 2.8080 8105TIP3 OH280888 2.126 1.229 9.275 -0.3646 0.3817 0.0844 8105TIP3 H180889 2.162 1.258 9.191 -0.8741 -2.9335 -1.4277 8105TIP3 H280890 2.031 1.241 9.265 -0.2921 2.8640 1.4999 8106TIP3 OH280891 3.022 0.142 11.335 0.3381 -0.6311 -0.1926 8106TIP3 H180892 3.059 0.167 11.251 0.4139 -1.4552 -0.4173 8106TIP3 H280893 2.928 0.134 11.319 0.3337 -0.6336 -0.1660 8107TIP3 OH280894 11.604 1.680 12.766 -0.4066 0.6046 0.3029 8107TIP3 H180895 11.593 1.629 12.685 0.4746 -0.6586 0.9442 8107TIP3 H280896 11.519 1.720 12.780 -0.3991 1.3832 -1.5916 8108TIP3 OH280897 5.405 11.492 9.973 -0.5000 -0.0930 0.3849 8108TIP3 H180898 5.390 11.474 10.066 -1.3958 -2.3365 -0.1195 8108TIP3 H280899 5.450 11.414 9.941 0.0466 0.7606 -1.0341 8109TIP3 OH280900 7.397 0.956 9.643 -0.5868 -0.3192 -0.1796 8109TIP3 H180901 7.451 0.916 9.575 0.1165 -2.1046 1.3495 8109TIP3 H280902 7.451 1.028 9.677 -0.1983 -0.5592 -0.2860 8110TIP3 OH280903 5.453 6.845 9.234 -0.2551 0.5148 -0.8896 8110TIP3 H180904 5.381 6.836 9.296 -0.5435 4.3710 -0.4362 8110TIP3 H280905 5.413 6.828 9.148 -1.4480 1.4027 -0.5387 8111TIP3 OH280906 10.121 7.011 2.472 0.1384 -0.2592 0.4761 8111TIP3 H180907 10.108 7.097 2.432 0.3898 0.3874 1.7339 8111TIP3 H280908 10.156 6.956 2.401 0.7249 0.8785 -0.1348 8112TIP3 OH280909 6.672 4.398 12.152 -0.2307 -0.1888 -0.1929 8112TIP3 H180910 6.635 4.444 12.077 0.2082 0.7193 0.1302 8112TIP3 H280911 6.735 4.337 12.115 0.1724 0.4406 -0.5513 8113TIP3 OH280912 10.823 8.842 12.394 0.4802 0.5648 -0.1581 8113TIP3 H180913 10.830 8.820 12.301 -0.7060 1.1301 -0.3903 8113TIP3 H280914 10.914 8.848 12.423 0.8720 -0.9334 -0.9544 8114TIP3 OH280915 9.259 8.407 8.833 0.3175 0.0401 1.2076 8114TIP3 H180916 9.281 8.317 8.853 0.3708 0.4286 3.0993 8114TIP3 H280917 9.174 8.402 8.788 2.0045 -1.1465 -2.2366 8115TIP3 OH280918 11.362 4.817 8.820 0.3312 -0.0159 0.2580 8115TIP3 H180919 11.447 4.818 8.775 0.9410 -2.0135 1.2018 8115TIP3 H280920 11.299 4.792 8.752 0.2056 2.6973 -0.7469 8116TIP3 OH280921 11.152 10.520 10.151 -0.0248 -0.1216 0.1507 8116TIP3 H180922 11.146 10.614 10.164 0.5919 -0.1209 0.4514 8116TIP3 H280923 11.113 10.482 10.230 1.4145 -0.1114 0.9044 8117TIP3 OH280924 7.834 3.607 2.445 0.1796 -0.6699 -1.0875 8117TIP3 H180925 7.846 3.687 2.393 2.9624 0.1251 0.5732 8117TIP3 H280926 7.844 3.536 2.383 0.3526 0.2470 -2.1372 8118TIP3 OH280927 1.289 7.364 0.428 0.6231 0.1315 -0.1558 8118TIP3 H180928 1.223 7.304 0.463 2.3790 -1.2048 1.0596 8118TIP3 H280929 1.344 7.309 0.373 0.2044 1.4286 -1.9599 8119TIP3 OH280930 6.749 10.925 2.048 0.8506 -0.3434 0.2849 8119TIP3 H180931 6.819 10.976 2.088 1.0982 -0.5858 0.1654 8119TIP3 H280932 6.691 10.901 2.121 1.1011 -0.4728 0.4430 8120TIP3 OH280933 4.127 2.001 9.101 -0.5237 -0.2679 -0.0114 8120TIP3 H180934 4.119 1.981 9.008 -1.3952 -1.3332 0.2741 8120TIP3 H280935 4.160 2.091 9.103 1.3090 -0.8442 -1.3420 8121TIP3 OH280936 9.913 5.274 9.324 -0.2580 -0.2306 0.2929 8121TIP3 H180937 9.834 5.296 9.274 0.2301 0.9733 0.0227 8121TIP3 H280938 9.953 5.358 9.344 1.3075 -0.8408 -0.1297 8122TIP3 OH280939 0.277 2.178 9.538 -0.0295 -0.0722 -0.1036 8122TIP3 H180940 0.292 2.270 9.558 -0.2154 -0.0943 0.1369 8122TIP3 H280941 0.190 2.159 9.573 0.7634 -0.8457 1.5573 8123TIP3 OH280942 2.454 0.496 12.617 0.2607 0.0604 0.5900 8123TIP3 H180943 2.450 0.410 12.658 -1.0399 0.4450 1.3259 8123TIP3 H280944 2.506 0.483 12.538 0.8475 -1.1949 1.1573 8124TIP3 OH280945 11.274 10.594 0.058 0.3405 -0.0805 0.0195 8124TIP3 H180946 11.294 10.590 0.151 -1.4729 -0.7382 0.4304 8124TIP3 H280947 11.257 10.504 0.032 1.3703 0.0236 -1.1012 8125TIP3 OH280948 1.407 1.377 12.457 -0.1179 0.7803 0.4323 8125TIP3 H180949 1.496 1.411 12.468 0.8831 -1.0162 -1.2935 8125TIP3 H280950 1.387 1.392 12.365 -0.1792 -1.8597 -0.0525 8126TIP3 OH280951 8.817 6.094 12.455 0.2719 -0.0085 0.0234 8126TIP3 H180952 8.843 6.080 12.546 0.2155 0.6841 0.1540 8126TIP3 H280953 8.756 6.168 12.459 -0.1447 -0.3253 -0.5165 8127TIP3 OH280954 0.778 7.124 1.269 0.7517 -0.2142 0.2082 8127TIP3 H180955 0.862 7.091 1.301 0.2211 -0.2583 1.6334 8127TIP3 H280956 0.797 7.211 1.234 1.6829 -0.9194 -1.1008 8128TIP3 OH280957 3.541 11.350 10.929 -0.2134 -0.1039 0.2534 8128TIP3 H180958 3.601 11.330 10.857 -0.5441 1.1407 -0.3979 8128TIP3 H280959 3.598 11.373 11.002 0.1129 -0.5289 0.1404 8129TIP3 OH280960 10.521 5.407 10.326 -1.0537 0.0205 -0.0219 8129TIP3 H180961 10.605 5.436 10.292 -0.0124 -1.2296 1.3522 8129TIP3 H280962 10.498 5.331 10.272 -0.2175 -0.9508 0.9563 8130TIP3 OH280963 6.646 5.098 10.461 0.1118 -0.2189 0.7945 8130TIP3 H180964 6.561 5.123 10.424 0.6297 -0.6360 -0.7578 8130TIP3 H280965 6.645 5.002 10.459 1.1323 -0.2252 -0.5276 8131TIP3 OH280966 8.650 10.994 10.942 -0.0956 0.2993 -0.6112 8131TIP3 H180967 8.740 10.979 10.915 -0.3710 0.0599 -1.4330 8131TIP3 H280968 8.605 11.023 10.863 -1.1816 -1.5126 -0.7293 8132TIP3 OH280969 9.077 8.637 11.735 0.1579 -0.5173 0.3606 8132TIP3 H180970 9.029 8.692 11.797 0.3957 0.2349 -0.1125 8132TIP3 H280971 9.120 8.699 11.676 1.7753 -1.1522 0.8095 8133TIP3 OH280972 1.519 8.353 10.242 -0.5111 0.4652 0.0452 8133TIP3 H180973 1.517 8.399 10.158 0.8090 0.9847 0.2643 8133TIP3 H280974 1.473 8.411 10.303 -0.0878 0.8433 0.0130 8134TIP3 OH280975 9.217 5.299 12.864 0.5771 0.1832 -0.3332 8134TIP3 H180976 9.167 5.232 12.816 -0.2151 1.1301 -0.8660 8134TIP3 H280977 9.150 5.354 12.905 1.2156 0.7631 -0.0493 8135TIP3 OH280978 0.240 2.999 9.513 -0.7397 0.0691 -0.3472 8135TIP3 H180979 0.319 2.949 9.534 -0.8921 0.1839 0.5545 8135TIP3 H280980 0.193 2.943 9.451 -1.1874 -1.2245 1.0720 8136TIP3 OH280981 11.011 9.515 12.462 0.1704 -0.1837 0.0231 8136TIP3 H180982 10.967 9.599 12.447 1.9715 0.6829 -0.6150 8136TIP3 H280983 10.959 9.473 12.530 1.4226 3.2058 3.4358 8137TIP3 OH280984 2.877 2.546 11.823 0.2165 -0.2305 0.0566 8137TIP3 H180985 2.846 2.461 11.852 -1.9875 -0.4652 -2.5532 8137TIP3 H280986 2.855 2.549 11.730 -0.4016 3.4445 0.1795 8138TIP3 OH280987 10.057 10.567 1.009 0.0999 0.2898 0.4771 8138TIP3 H180988 9.962 10.579 1.010 0.0911 0.6307 -1.2481 8138TIP3 H280989 10.093 10.652 0.985 0.9638 0.5365 2.4781 8139TIP3 OH280990 5.770 1.422 13.064 0.7960 0.2197 0.3503 8139TIP3 H180991 5.847 1.370 13.039 1.9014 1.7309 0.4558 8139TIP3 H280992 5.784 1.441 13.157 -0.2250 -0.2980 0.6227 8140TIP3 OH280993 10.451 2.798 11.343 -0.4326 0.0054 -0.3396 8140TIP3 H180994 10.536 2.755 11.343 -0.1234 0.4815 1.6703 8140TIP3 H280995 10.472 2.891 11.350 -1.1002 0.0945 0.6197 8141TIP3 OH280996 4.781 3.322 3.541 -1.0177 0.0073 0.5810 8141TIP3 H180997 4.822 3.265 3.476 0.3239 -1.2676 2.4287 8141TIP3 H280998 4.801 3.410 3.512 -0.8318 -0.5053 -0.9375 8142TIP3 OH280999 8.352 3.840 10.219 0.2052 -0.2123 -0.2822 8142TIP3 H181000 8.391 3.822 10.133 -2.9568 0.0348 -1.9190 8142TIP3 H281001 8.413 3.802 10.281 2.5947 -0.5216 -2.6093 8143TIP3 OH281002 6.718 2.276 12.740 0.2660 -0.0747 0.0751 8143TIP3 H181003 6.666 2.305 12.665 -2.5855 1.1881 2.3492 8143TIP3 H281004 6.771 2.352 12.763 -0.8730 0.5009 0.8966 8144TIP3 OH281005 7.751 7.443 3.271 0.0934 -0.3458 -0.3437 8144TIP3 H181006 7.671 7.392 3.258 -0.0600 0.4027 -3.0268 8144TIP3 H281007 7.819 7.378 3.282 -0.1129 -1.2965 -3.5960 8145TIP3 OH281008 9.551 3.759 11.796 -0.6671 0.0711 0.1631 8145TIP3 H181009 9.645 3.768 11.815 -0.8753 0.6091 1.0089 8145TIP3 H281010 9.548 3.719 11.709 0.3648 1.2321 -0.4532 8146TIP3 OH281011 10.982 5.123 9.481 0.2766 0.5288 0.1615 8146TIP3 H181012 11.051 5.057 9.468 -1.7036 -1.9190 1.1823 8146TIP3 H281013 10.970 5.163 9.395 0.8838 -1.1843 -0.7792 8147TIP3 OH281014 11.112 9.293 11.063 -0.3995 0.6504 0.2061 8147TIP3 H181015 11.040 9.340 11.022 -0.5240 -1.2602 -1.9519 8147TIP3 H281016 11.115 9.327 11.153 -2.4184 2.4679 -0.3414 8148TIP3 OH281017 0.021 3.852 9.348 0.1392 -0.2825 -0.1147 8148TIP3 H181018 0.097 3.813 9.392 -0.5584 -0.2745 1.1282 8148TIP3 H281019 0.010 3.799 9.269 -0.0619 -1.8826 0.9328 8149TIP3 OH281020 0.108 3.209 9.869 0.2266 -0.4127 -0.0864 8149TIP3 H181021 0.079 3.121 9.845 -2.2010 -0.1698 1.6639 8149TIP3 H281022 0.084 3.264 9.794 -0.7007 -0.8044 -0.0789 8150TIP3 OH281023 5.960 8.603 3.780 -0.3366 -0.3846 0.2813 8150TIP3 H181024 5.911 8.680 3.809 0.3829 0.4365 -0.6318 8150TIP3 H281025 5.902 8.529 3.800 -1.7948 0.5211 -0.4194 8151TIP3 OH281026 2.655 1.291 11.256 -0.3911 -0.8547 0.1765 8151TIP3 H181027 2.646 1.276 11.350 -1.7492 -0.3809 0.1472 8151TIP3 H281028 2.653 1.386 11.246 -2.2917 -0.9108 -0.4600 8152TIP3 OH281029 2.147 0.709 10.098 0.0172 0.4695 0.3444 8152TIP3 H181030 2.097 0.743 10.173 0.3889 0.1645 0.7302 8152TIP3 H281031 2.155 0.615 10.115 0.5795 0.4882 0.2058 8153TIP3 OH281032 1.144 4.807 12.476 0.7408 0.4791 0.0623 8153TIP3 H181033 1.118 4.756 12.399 0.1704 1.3977 -0.3725 8153TIP3 H281034 1.089 4.775 12.547 -0.5542 1.3740 -0.5076 8154TIP3 OH281035 4.352 7.071 1.230 0.1583 0.3620 0.0857 8154TIP3 H181036 4.341 7.000 1.167 0.0457 1.0583 -0.7062 8154TIP3 H281037 4.329 7.033 1.315 -2.3869 0.1005 -0.6347 8155TIP3 OH281038 5.358 6.151 9.833 -0.1356 0.2725 -0.3608 8155TIP3 H181039 5.377 6.123 9.922 0.9304 1.0276 -0.3334 8155TIP3 H281040 5.435 6.123 9.782 0.5738 2.3044 -0.4869 8156TIP3 OH281041 7.622 11.520 11.089 0.0022 1.0837 0.3149 8156TIP3 H181042 7.582 11.541 11.004 0.6568 -0.8825 -0.5339 8156TIP3 H281043 7.552 11.475 11.137 0.3307 0.1073 -0.1053 8157TIP3 OH281044 7.894 6.867 1.480 0.9727 -0.8242 0.6692 8157TIP3 H181045 7.851 6.940 1.436 0.6715 -0.4363 1.5768 8157TIP3 H281046 7.973 6.905 1.517 0.6287 -0.8601 1.4612 8158TIP3 OH281047 3.272 8.558 9.313 0.3418 0.1984 0.4755 8158TIP3 H181048 3.209 8.500 9.356 -0.9785 -0.1042 -1.6706 8158TIP3 H281049 3.356 8.535 9.351 -0.6430 -0.3855 2.4446 8159TIP3 OH281050 5.150 2.478 10.194 0.2799 0.5991 -0.0432 8159TIP3 H181051 5.160 2.397 10.143 -1.4732 0.7433 -0.7078 8159TIP3 H281052 5.223 2.477 10.255 0.1513 -1.6392 0.1692 8160TIP3 OH281053 7.268 1.587 0.684 -0.5079 -0.3173 0.1890 8160TIP3 H181054 7.195 1.630 0.639 -1.2420 -3.0021 -1.3986 8160TIP3 H281055 7.322 1.552 0.614 0.8126 -0.7888 1.4018 8161TIP3 OH281056 5.893 1.723 0.244 -0.1629 0.0403 -0.2509 8161TIP3 H181057 5.896 1.791 0.311 -1.7449 -0.6109 0.5535 8161TIP3 H281058 5.955 1.657 0.274 -0.5087 -0.0257 0.3258 8162TIP3 OH281059 5.419 0.846 11.390 -0.4083 0.5605 0.2304 8162TIP3 H181060 5.383 0.799 11.315 -0.2415 -2.1296 1.7043 8162TIP3 H281061 5.434 0.935 11.358 -2.8072 0.2325 -2.1207 8163TIP3 OH281062 9.563 8.023 12.912 0.5817 -0.1507 0.9938 8163TIP3 H181063 9.634 8.022 12.848 0.8868 -0.7766 1.3399 8163TIP3 H281064 9.483 8.017 12.859 0.7813 0.4586 0.6085 8164TIP3 OH281065 0.458 0.121 0.189 -0.3578 0.1267 -0.0986 8164TIP3 H181066 0.436 0.106 0.097 -2.0917 -0.7568 0.3998 8164TIP3 H281067 0.432 0.040 0.233 0.8661 0.3580 1.1196 8165TIP3 OH281068 9.111 5.536 10.097 0.1928 0.1418 -0.4041 8165TIP3 H181069 9.088 5.619 10.138 -1.7892 -0.4655 -0.1888 8165TIP3 H281070 9.099 5.471 10.167 0.3465 -0.4879 -0.9580 8166TIP3 OH281071 2.804 6.671 8.719 0.1880 -0.4874 0.8007 8166TIP3 H181072 2.867 6.688 8.789 3.1560 -0.6222 -1.6224 8166TIP3 H281073 2.787 6.577 8.723 -0.9382 -0.2590 2.2325 8167TIP3 OH281074 6.755 1.337 10.446 -0.8128 0.0264 -0.2319 8167TIP3 H181075 6.764 1.275 10.518 -1.0026 0.3936 0.1164 8167TIP3 H281076 6.754 1.283 10.367 1.0838 -0.2896 -0.0918 8168TIP3 OH281077 4.893 1.295 11.325 -0.3480 0.5280 -0.0556 8168TIP3 H181078 4.879 1.242 11.403 1.3981 -1.7342 -1.1562 8168TIP3 H281079 4.806 1.310 11.289 -1.0577 0.4418 1.5516 8169TIP3 OH281080 11.059 7.758 11.791 0.0623 0.2996 0.1029 8169TIP3 H181081 11.090 7.847 11.808 0.7525 0.4148 -1.5839 8169TIP3 H281082 10.974 7.754 11.834 0.5267 1.3810 1.1857 8170TIP3 OH281083 8.042 3.860 1.067 -0.0874 0.0993 -0.0524 8170TIP3 H181084 8.059 3.774 1.104 1.5936 1.3238 2.2677 8170TIP3 H281085 8.091 3.861 0.984 -0.5725 -1.3183 -0.3840 8171TIP3 OH281086 2.482 9.233 9.980 -0.5576 -0.6584 0.8576 8171TIP3 H181087 2.459 9.195 10.065 -1.2597 0.7636 1.3393 8171TIP3 H281088 2.400 9.269 9.947 -0.0827 -0.2727 0.0581 8172TIP3 OH281089 1.755 0.858 8.645 0.2152 0.3848 0.2428 8172TIP3 H181090 1.669 0.884 8.611 -0.3009 0.5566 1.6100 8172TIP3 H281091 1.814 0.929 8.620 -0.2214 0.6896 0.0738 8173TIP3 OH281092 0.351 4.161 11.516 -0.1761 0.4529 -0.4451 8173TIP3 H181093 0.274 4.107 11.499 -0.8242 1.0434 0.5537 8173TIP3 H281094 0.333 4.243 11.470 0.7517 -0.0834 -1.8541 8174TIP3 OH281095 6.217 7.890 12.546 1.1023 -0.6181 0.4934 8174TIP3 H181096 6.144 7.834 12.572 -0.5348 2.0107 1.9781 8174TIP3 H281097 6.245 7.933 12.628 1.8956 1.1343 -0.6386 8175TIP3 OH281098 6.481 2.558 0.991 -0.2422 0.4567 0.2529 8175TIP3 H181099 6.456 2.642 0.954 1.5300 1.0439 0.2999 8175TIP3 H281100 6.450 2.561 1.082 0.9444 1.6381 0.6564 8176TIP3 OH281101 2.669 9.959 0.042 -0.6216 0.0590 -0.4647 8176TIP3 H181102 2.628 9.940 0.127 -0.2373 -1.8884 -0.6570 8176TIP3 H281103 2.763 9.968 0.062 -0.8823 3.5099 -0.1728 8177TIP3 OH281104 8.915 0.540 12.192 0.1364 0.2617 -0.2713 8177TIP3 H181105 8.914 0.444 12.190 0.5344 0.2581 -1.6945 8177TIP3 H281106 8.987 0.564 12.134 -1.3181 1.4402 -1.6721 8178TIP3 OH281107 7.084 3.685 9.374 -0.2197 -0.4580 0.9259 8178TIP3 H181108 7.020 3.617 9.398 -0.3209 -0.3124 1.0705 8178TIP3 H281109 7.036 3.767 9.383 -0.1391 -0.3745 0.6068 8179TIP3 OH281110 9.091 0.374 0.478 0.5262 -0.0151 0.1902 8179TIP3 H181111 9.185 0.389 0.489 0.2221 0.6767 2.2861 8179TIP3 H281112 9.077 0.285 0.511 0.3555 0.1125 0.4608 8180TIP3 OH281113 1.589 4.176 8.593 -0.4225 0.6554 -0.1111 8180TIP3 H181114 1.553 4.264 8.581 -1.8131 0.0606 -0.5366 8180TIP3 H281115 1.680 4.183 8.567 -0.4001 2.0689 0.2817 8181TIP3 OH281116 2.986 6.136 12.113 0.7149 0.6020 0.4557 8181TIP3 H181117 2.899 6.115 12.146 0.9122 -0.8325 0.1279 8181TIP3 H281118 3.040 6.062 12.140 2.2555 2.2175 2.1310 8182TIP3 OH281119 1.043 8.680 12.251 0.5711 0.1631 0.0412 8182TIP3 H181120 1.001 8.647 12.171 -0.5790 -0.7998 1.0006 8182TIP3 H281121 1.009 8.769 12.261 -0.1461 -0.1021 0.0344 8183TIP3 OH281122 5.683 0.162 11.991 -0.1593 -0.6034 -0.0987 8183TIP3 H181123 5.704 0.088 12.048 2.1737 1.2633 1.6786 8183TIP3 H281124 5.728 0.141 11.909 0.1960 -1.3341 0.2678 8184TIP3 OH281125 6.756 5.641 13.476 0.2313 -0.0427 0.1334 8184TIP3 H181126 6.693 5.628 13.547 -0.6224 1.2574 -0.3571 8184TIP3 H281127 6.702 5.665 13.400 1.2403 -0.0563 -0.6032 8185TIP3 OH281128 1.981 7.076 10.294 -0.0053 -0.6036 -0.2260 8185TIP3 H181129 2.070 7.043 10.281 0.0892 -1.1937 1.5864 8185TIP3 H281130 1.934 7.003 10.334 -0.2138 0.8356 2.4552 8186TIP3 OH281131 3.450 11.226 0.129 0.2377 -0.0725 0.0752 8186TIP3 H181132 3.515 11.281 0.172 0.2460 -0.1954 0.2208 8186TIP3 H281133 3.442 11.149 0.186 0.9811 -0.7062 -0.6478 8187TIP3 OH281134 8.395 8.482 10.571 0.1117 0.4410 -0.5852 8187TIP3 H181135 8.406 8.418 10.500 1.3310 -0.5569 0.4565 8187TIP3 H281136 8.300 8.491 10.580 -0.0729 0.3822 -2.1373 8188TIP3 OH281137 11.239 9.250 0.567 0.3521 -0.6142 0.0221 8188TIP3 H181138 11.243 9.338 0.529 -0.4364 -1.0588 -1.1596 8188TIP3 H281139 11.330 9.227 0.584 0.6470 0.0316 -0.6107 8189TIP3 OH281140 6.640 3.192 13.033 0.1510 -0.1711 0.2756 8189TIP3 H181141 6.712 3.144 13.074 0.8179 1.7113 1.4051 8189TIP3 H281142 6.593 3.232 13.106 -2.2564 -1.5393 -0.4040 8190TIP3 OH281143 1.618 2.948 10.937 -0.4194 0.4790 0.0213 8190TIP3 H181144 1.683 2.983 10.877 -0.2710 -0.8430 -0.6273 8190TIP3 H281145 1.663 2.876 10.982 -1.1052 0.2396 0.3451 8191TIP3 OH281146 9.573 11.391 11.434 0.1201 -0.4603 -0.7765 8191TIP3 H181147 9.513 11.464 11.448 0.5344 -0.1403 -0.6579 8191TIP3 H281148 9.661 11.430 11.439 0.4493 -1.3757 1.8651 8192TIP3 OH281149 6.053 1.275 8.179 -1.0174 -0.1765 -0.1279 8192TIP3 H181150 6.141 1.252 8.148 -0.9483 -1.5180 0.9619 8192TIP3 H281151 6.057 1.370 8.193 0.0822 -0.1346 -0.6348 8193TIP3 OH281152 2.774 10.879 11.481 0.5951 -0.0362 0.2122 8193TIP3 H181153 2.724 10.944 11.531 -0.0091 0.2399 -0.7255 8193TIP3 H281154 2.803 10.926 11.403 -1.2496 -1.2942 -1.3153 8194TIP3 OH281155 5.011 10.428 10.016 -1.0362 0.1167 -0.2766 8194TIP3 H181156 5.020 10.520 9.992 0.5049 -0.2710 -1.3085 8194TIP3 H281157 4.969 10.387 9.941 1.1439 -0.5631 -1.1950 8195TIP3 OH281158 7.070 1.176 12.794 0.3428 0.0735 -0.5036 8195TIP3 H181159 6.975 1.171 12.789 -0.0053 1.5490 2.4931 8195TIP3 H281160 7.091 1.155 12.885 2.8330 0.3088 -0.9398 8196TIP3 OH281161 2.409 6.499 8.787 0.0385 -0.3829 0.7110 8196TIP3 H181162 2.314 6.511 8.791 -0.0633 0.9144 -2.6517 8196TIP3 H281163 2.421 6.431 8.721 1.4623 1.3066 -0.8535 8197TIP3 OH281164 3.671 1.511 10.359 0.2218 0.6763 -0.3323 8197TIP3 H181165 3.763 1.506 10.385 -0.2483 -0.8944 1.2400 8197TIP3 H281166 3.673 1.525 10.264 2.1245 -2.6476 -0.9242 8198TIP3 OH281167 2.027 6.219 8.612 -0.2789 0.0102 0.4067 8198TIP3 H181168 2.077 6.262 8.543 -3.0064 0.4510 -1.4675 8198TIP3 H281169 1.984 6.146 8.568 -0.4503 -0.9736 2.1513 8199TIP3 OH281170 10.278 0.793 0.699 -0.3216 -0.2388 -0.3287 8199TIP3 H181171 10.338 0.866 0.684 0.3106 -1.0620 -2.2984 8199TIP3 H281172 10.196 0.821 0.660 -1.0262 0.5639 1.6330 8200TIP3 OH281173 1.120 1.031 9.263 -0.5696 -0.0820 0.7706 8200TIP3 H181174 1.059 1.016 9.190 0.1060 1.3753 -0.1520 8200TIP3 H281175 1.140 1.125 9.258 2.1768 -0.5995 0.6755 8201TIP3 OH281176 7.398 7.472 11.847 0.3565 0.0653 0.1267 8201TIP3 H181177 7.396 7.387 11.891 3.1492 -0.3176 -0.2685 8201TIP3 H281178 7.436 7.532 11.911 -0.3438 0.7145 -0.0510 8202TIP3 OH281179 6.588 10.920 13.205 0.4793 -0.2822 0.4776 8202TIP3 H181180 6.528 10.871 13.149 0.2913 0.4808 0.0044 8202TIP3 H281181 6.531 10.978 13.255 0.5539 -1.5224 2.0925 8203TIP3 OH281182 2.815 9.543 9.160 0.1872 0.0743 0.2207 8203TIP3 H181183 2.783 9.456 9.138 -0.6225 0.2590 0.6277 8203TIP3 H281184 2.766 9.602 9.103 -1.6299 0.5227 2.0796 8204TIP3 OH281185 2.487 1.871 12.820 0.4844 -0.0206 -0.3348 8204TIP3 H181186 2.544 1.804 12.857 -0.8470 -0.0207 1.8875 8204TIP3 H281187 2.494 1.945 12.880 0.1413 0.9645 -1.4707 8205TIP3 OH281188 2.859 10.633 8.877 -0.4774 0.2863 -0.3780 8205TIP3 H181189 2.770 10.610 8.853 -1.4498 1.8217 1.5415 8205TIP3 H281190 2.886 10.699 8.813 -1.5106 1.3115 0.2089 8206TIP3 OH281191 9.321 3.102 8.773 -0.1664 -0.5688 0.7989 8206TIP3 H181192 9.404 3.068 8.806 0.0233 -1.1060 -0.1898 8206TIP3 H281193 9.322 3.195 8.796 1.6293 -0.0894 -0.9365 8207TIP3 OH281194 5.532 9.262 2.785 -0.4541 -0.0423 0.3702 8207TIP3 H181195 5.477 9.212 2.724 -0.6717 -1.1857 1.4572 8207TIP3 H281196 5.492 9.247 2.871 1.0015 -0.1228 1.0634 8208TIP3 OH281197 3.556 1.564 11.414 -0.1214 -0.6326 -0.0199 8208TIP3 H181198 3.470 1.530 11.389 -0.6602 1.1945 -0.8536 8208TIP3 H281199 3.585 1.614 11.337 0.7248 0.5057 0.9949 8209TIP3 OH281200 0.913 4.335 9.078 0.0727 0.0263 -0.1441 8209TIP3 H181201 0.856 4.284 9.135 1.1029 0.1630 1.0569 8209TIP3 H281202 0.944 4.273 9.013 -0.3668 -0.3643 0.0132 8210TIP3 OH281203 2.366 10.593 11.453 -0.0109 -0.7962 -0.2861 8210TIP3 H181204 2.455 10.560 11.440 -0.1825 -1.6912 0.6246 8210TIP3 H281205 2.372 10.686 11.432 0.3044 -1.4662 -3.8401 8211TIP3 OH281206 5.080 10.139 11.118 -0.0639 0.0485 0.2707 8211TIP3 H181207 5.139 10.184 11.178 -0.7132 -0.3840 1.2488 8211TIP3 H281208 5.021 10.090 11.174 -0.8619 -0.1550 -0.7168 8212TIP3 OH281209 5.188 0.302 8.370 0.3328 0.4446 -0.5519 8212TIP3 H181210 5.109 0.256 8.399 -0.5312 3.1000 1.7860 8212TIP3 H281211 5.157 0.361 8.302 0.6594 0.3236 -0.8092 8213TIP3 OH281212 8.742 10.981 12.863 -0.2296 -0.4787 -0.4457 8213TIP3 H181213 8.832 11.001 12.888 -0.3355 0.2466 -0.6000 8213TIP3 H281214 8.727 11.035 12.785 -0.4303 -1.4500 -1.0952 8214TIP3 OH281215 0.139 11.507 0.243 0.0987 -0.0291 0.4932 8214TIP3 H181216 0.151 11.455 0.163 -2.3177 -2.7255 1.7063 8214TIP3 H281217 0.105 11.591 0.212 -0.7723 -1.0008 -1.3619 8215TIP3 OH281218 5.660 4.677 12.874 -0.6177 -0.1722 -0.9313 8215TIP3 H181219 5.752 4.653 12.868 0.0933 1.6720 1.1296 8215TIP3 H281220 5.658 4.770 12.851 -1.9565 -0.1814 -0.9155 8216TIP3 OH281221 4.020 1.401 12.453 0.4833 -0.0158 -0.0146 8216TIP3 H181222 3.985 1.484 12.421 -1.7202 -0.9585 -0.2314 8216TIP3 H281223 3.957 1.374 12.520 1.8897 -0.8889 0.9907 8217TIP3 OH281224 11.349 7.388 0.119 -0.0051 0.6002 -0.0149 8217TIP3 H181225 11.444 7.378 0.111 -0.2000 -1.7612 0.1461 8217TIP3 H281226 11.314 7.344 0.042 -1.0093 0.4176 0.5352 8218TIP3 OH281227 4.722 2.073 10.971 -0.4943 0.3995 0.3554 8218TIP3 H181228 4.813 2.081 10.940 -0.6214 0.3504 -0.0337 8218TIP3 H281229 4.702 1.980 10.962 -0.9987 0.5987 -0.7577 8219TIP3 OH281230 3.949 1.517 11.767 -0.4071 0.2955 0.1170 8219TIP3 H181231 3.869 1.570 11.763 -1.0856 -0.7544 -1.5416 8219TIP3 H281232 4.017 1.573 11.729 0.0916 1.7881 2.9634 8220TIP3 OH281233 6.515 2.023 2.615 0.6601 -0.5506 0.1259 8220TIP3 H181234 6.526 1.974 2.696 0.6420 0.8467 1.0033 8220TIP3 H281235 6.597 2.069 2.603 -0.4622 1.9278 1.2344 8221TIP3 OH281236 1.013 8.305 1.576 0.1922 -0.4269 -0.3535 8221TIP3 H181237 1.040 8.364 1.506 1.1629 -1.2362 -0.6819 8221TIP3 H281238 0.925 8.276 1.551 -0.4343 1.1018 -0.0158 8222TIP3 OH281239 6.043 10.295 9.009 0.0225 -0.4780 -0.1177 8222TIP3 H181240 6.083 10.340 8.934 1.8060 0.6062 1.4123 8222TIP3 H281241 5.971 10.352 9.036 1.0999 0.5632 0.6483 8223TIP3 OH281242 7.768 2.004 4.263 -0.1400 -0.3726 -0.8981 8223TIP3 H181243 7.695 2.016 4.202 -0.5189 1.2744 -0.1958 8223TIP3 H281244 7.731 1.953 4.335 -0.6010 0.3855 -0.5837 8224TIP3 OH281245 10.417 5.421 2.570 -0.4968 0.0491 0.3811 8224TIP3 H181246 10.419 5.362 2.645 -2.3754 2.2726 2.3345 8224TIP3 H281247 10.508 5.449 2.560 0.3276 -2.5431 -0.1942 8225TIP3 OH281248 3.487 6.955 4.013 -0.7579 -0.2138 -0.0224 8225TIP3 H181249 3.527 6.879 4.055 -0.5464 -0.6181 -0.9491 8225TIP3 H281250 3.443 6.921 3.936 -2.1399 0.3648 0.4753 8226TIP3 OH281251 6.603 1.956 10.892 -0.1315 0.2483 0.4985 8226TIP3 H181252 6.530 2.012 10.915 -0.5522 1.2578 -2.7422 8226TIP3 H281253 6.681 2.010 10.906 -0.4977 1.5776 -1.9655 8227TIP3 OH281254 9.351 4.557 2.031 -0.2271 0.3663 0.0306 8227TIP3 H181255 9.368 4.650 2.016 -1.1694 0.2960 -1.6424 8227TIP3 H281256 9.376 4.514 1.949 1.1988 -1.0361 1.1142 8228TIP3 OH281257 8.173 8.846 10.035 -0.2177 0.0464 -0.3012 8228TIP3 H181258 8.203 8.826 10.124 -0.1810 1.0341 -0.0830 8228TIP3 H281259 8.214 8.930 10.014 -1.9786 0.9251 -0.3893 8229TIP3 OH281260 2.919 9.035 9.982 -0.0141 0.0828 -0.2256 8229TIP3 H181261 2.998 9.084 9.956 1.3140 -1.8111 0.0092 8229TIP3 H281262 2.849 9.074 9.929 1.0040 1.9807 -0.2925 8230TIP3 OH281263 4.411 0.550 11.609 0.2184 0.0680 -0.2946 8230TIP3 H181264 4.359 0.564 11.530 -0.7205 1.6281 0.5548 8230TIP3 H281265 4.376 0.613 11.672 -0.1578 -2.1860 1.9210 8231TIP3 OH281266 0.586 6.725 12.863 -0.0114 0.0846 -0.1144 8231TIP3 H181267 0.504 6.754 12.822 0.7641 -0.0616 -1.8478 8231TIP3 H281268 0.590 6.774 12.945 -0.2755 2.5875 -1.4926 8232TIP3 OH281269 4.949 0.778 10.675 -0.2918 0.4248 0.2651 8232TIP3 H181270 4.859 0.788 10.643 0.0965 -2.5670 -2.2585 8232TIP3 H281271 4.995 0.854 10.640 -1.2787 0.5301 -0.8783 8233TIP3 OH281272 3.192 6.654 12.884 -0.0277 -0.3974 0.3810 8233TIP3 H181273 3.121 6.653 12.948 -0.4063 0.2171 -0.0242 8233TIP3 H281274 3.150 6.637 12.800 0.4980 -1.4212 0.3061 8234TIP3 OH281275 3.058 4.590 12.367 0.2552 -0.1623 -0.0526 8234TIP3 H181276 3.060 4.611 12.274 -1.3428 2.6751 0.4163 8234TIP3 H281277 3.148 4.605 12.397 -0.1512 4.5067 -0.3017 8235TIP3 OH281278 1.639 0.156 1.050 -0.3409 0.3864 -0.2274 8235TIP3 H181279 1.555 0.197 1.071 -1.5982 -2.5908 1.1001 8235TIP3 H281280 1.633 0.137 0.956 -1.7626 -0.9501 0.0950 8236TIP3 OH281281 2.327 8.724 9.369 0.2222 0.3155 -0.2676 8236TIP3 H181282 2.238 8.689 9.368 -0.3660 1.5256 2.1267 8236TIP3 H281283 2.381 8.650 9.396 -0.5429 0.3307 1.4575 8237TIP3 OH281284 3.260 6.248 11.324 0.4759 0.0583 0.2146 8237TIP3 H181285 3.288 6.301 11.249 0.1353 0.7536 0.5680 8237TIP3 H281286 3.229 6.166 11.285 1.9556 -0.3040 -0.2647 8238TIP3 OH281287 0.874 11.324 12.849 0.3616 -0.1141 -0.3586 8238TIP3 H181288 0.809 11.371 12.900 -0.3750 -0.0764 -1.2999 8238TIP3 H281289 0.872 11.235 12.883 -0.5972 -0.2532 -0.7499 8239TIP3 OH281290 4.004 0.737 11.288 0.3346 0.1107 0.1721 8239TIP3 H181291 3.918 0.776 11.270 -0.4545 -1.4519 0.3641 8239TIP3 H281292 3.994 0.645 11.264 2.3822 0.1443 -1.0632 8240TIP3 OH281293 6.017 3.724 3.268 0.3891 -0.4723 0.5911 8240TIP3 H181294 6.101 3.769 3.275 1.4126 -2.0818 -0.6507 8240TIP3 H281295 5.952 3.794 3.269 1.9217 1.1613 -2.1628 8241TIP3 OH281296 5.286 1.686 10.236 0.7882 0.0388 0.8345 8241TIP3 H181297 5.317 1.761 10.186 -0.2317 0.2414 0.4649 8241TIP3 H281298 5.192 1.703 10.248 0.9111 -0.2301 2.4268 8242TIP3 OH281299 3.102 10.914 9.257 0.2281 0.9439 -0.5460 8242TIP3 H181300 3.041 10.841 9.244 3.7101 -2.3098 -0.4487 8242TIP3 H281301 3.132 10.936 9.168 -1.0765 2.6787 -0.6166 8243TIP3 OH281302 3.112 4.590 2.089 -0.1769 -0.4752 0.1204 8243TIP3 H181303 3.120 4.540 2.008 -0.5050 -0.8957 0.3417 8243TIP3 H281304 3.187 4.649 2.089 0.1785 -0.9215 -0.1792 8244TIP3 OH281305 10.721 1.607 0.966 0.2148 -0.2968 -0.2406 8244TIP3 H181306 10.753 1.697 0.956 0.3142 -0.1573 1.1426 8244TIP3 H281307 10.698 1.580 0.877 0.2011 1.0892 -0.6886 8245TIP3 OH281308 7.592 5.735 9.912 0.5894 -0.3557 -0.2510 8245TIP3 H181309 7.670 5.688 9.942 1.9089 1.2478 -0.9365 8245TIP3 H281310 7.554 5.772 9.991 1.2744 -0.1108 -0.0243 8246TIP3 OH281311 2.120 8.183 11.314 0.0708 -0.1836 0.4107 8246TIP3 H181312 2.041 8.187 11.260 -0.3682 -1.3624 0.9339 8246TIP3 H281313 2.094 8.220 11.398 0.1574 -0.3178 0.4969 8247TIP3 OH281314 2.919 1.397 11.578 -0.4471 -0.3117 0.0614 8247TIP3 H181315 2.878 1.311 11.565 1.0055 -0.9939 -0.2019 8247TIP3 H281316 2.947 1.397 11.669 -1.1455 0.2219 0.2883 8248TIP3 OH281317 3.816 5.723 0.445 -0.3468 -0.1847 -0.1271 8248TIP3 H181318 3.766 5.684 0.373 1.5385 -1.8721 -0.6329 8248TIP3 H281319 3.828 5.815 0.419 -0.1365 -0.6386 -1.7481 8249TIP3 OH281320 8.788 4.916 10.594 -0.1385 0.0576 -0.4766 8249TIP3 H181321 8.820 4.846 10.651 -1.2043 -0.3495 -0.3585 8249TIP3 H281322 8.862 4.935 10.535 0.3924 -0.6853 -0.0639 8250TIP3 OH281323 5.262 0.887 12.467 -0.1454 0.3930 -0.0729 8250TIP3 H181324 5.284 0.818 12.531 -2.3193 2.0046 2.6080 8250TIP3 H281325 5.310 0.861 12.388 1.8890 -2.3102 1.8276 8251TIP3 OH281326 3.636 2.298 12.010 -0.3916 -0.5224 0.1138 8251TIP3 H181327 3.641 2.236 12.083 0.7596 2.6339 2.9783 8251TIP3 H281328 3.553 2.343 12.022 0.3723 0.8928 0.2856 8252TIP3 OH281329 5.149 10.062 13.071 -0.2776 0.0375 0.4907 8252TIP3 H181330 5.082 10.068 13.140 0.4322 -2.1659 1.4616 8252TIP3 H281331 5.101 10.075 12.989 -1.2811 1.8845 1.3211 8253TIP3 OH281332 7.088 9.390 10.907 -0.0216 -0.0153 -0.1925 8253TIP3 H181333 7.080 9.346 10.992 -0.6627 -0.0018 -0.2455 8253TIP3 H281334 7.019 9.456 10.907 0.8977 0.9706 -0.1399 8254TIP3 OH281335 2.069 2.804 11.603 -0.1951 -0.0990 0.1887 8254TIP3 H181336 2.055 2.836 11.692 2.5321 -0.3195 0.7989 8254TIP3 H281337 2.154 2.840 11.578 0.5404 -2.5046 -1.1276 8255TIP3 OH281338 0.260 0.148 10.681 0.5594 0.0719 -0.1421 8255TIP3 H181339 0.260 0.229 10.732 -1.0464 0.5074 -0.7782 8255TIP3 H281340 0.340 0.153 10.629 0.4261 1.3114 -0.2691 8256TIP3 OH281341 9.047 0.642 11.048 0.2512 -0.1551 0.0475 8256TIP3 H181342 9.005 0.624 10.964 1.0395 -0.4212 -0.3010 8256TIP3 H281343 8.991 0.707 11.089 -1.3547 -1.6150 0.2846 8257TIP3 OH281344 6.225 4.567 11.874 -0.7390 -0.0701 -0.6963 8257TIP3 H181345 6.270 4.643 11.913 -3.0210 1.1301 -0.2359 8257TIP3 H281346 6.203 4.595 11.786 -0.7239 -0.6028 -0.8737 8258TIP3 OH281347 0.658 0.858 11.290 0.2727 0.0868 -0.1831 8258TIP3 H181348 0.733 0.824 11.338 1.8062 1.7038 -1.2953 8258TIP3 H281349 0.610 0.911 11.353 -0.4810 -1.6125 0.7582 8259TIP3 OH281350 9.878 10.925 10.426 -0.1055 -0.6253 -0.3238 8259TIP3 H181351 9.794 10.970 10.431 0.1804 -0.1528 0.3944 8259TIP3 H281352 9.880 10.888 10.338 -1.1859 -0.8904 -0.2446 8260TIP3 OH281353 4.374 1.743 1.143 -0.4734 0.9075 -0.4355 8260TIP3 H181354 4.384 1.821 1.090 0.1332 0.7502 -0.5588 8260TIP3 H281355 4.449 1.689 1.121 0.1138 1.0913 1.0219 8261TIP3 OH281356 8.183 3.086 0.230 -0.1699 0.1361 0.6752 8261TIP3 H181357 8.256 3.102 0.171 -0.3727 -0.6184 0.1980 8261TIP3 H281358 8.105 3.100 0.176 -0.3856 0.8710 1.1602 8262TIP3 OH281359 3.579 9.833 11.706 -0.5111 -0.2027 0.1037 8262TIP3 H181360 3.602 9.910 11.655 0.4613 -1.1813 -1.0032 8262TIP3 H281361 3.650 9.825 11.771 0.1373 -0.9239 -0.6767 8263TIP3 OH281362 10.431 9.403 8.552 -0.2643 -0.5646 1.0647 8263TIP3 H181363 10.458 9.453 8.629 0.4384 1.3588 -0.3570 8263TIP3 H281364 10.336 9.417 8.547 0.1129 1.9970 -0.1589 8264TIP3 OH281365 7.173 11.587 8.483 -0.5205 -0.3173 -0.2312 8264TIP3 H181366 7.177 11.674 8.523 -0.5354 -0.1901 -0.5083 8264TIP3 H281367 7.263 11.566 8.460 -0.3533 -0.8479 0.8413 8265TIP3 OH281368 0.340 2.641 9.996 -0.2615 0.0072 0.5832 8265TIP3 H181369 0.325 2.551 10.027 -0.5178 0.0188 0.4940 8265TIP3 H281370 0.435 2.650 9.994 -0.2358 -0.1084 1.0485 8266TIP3 OH281371 4.830 10.460 12.706 0.3608 -0.6878 0.2907 8266TIP3 H181372 4.870 10.381 12.671 0.3807 -0.8985 0.7806 8266TIP3 H281373 4.886 10.486 12.779 -0.1056 -0.7037 0.6682 8267TIP3 OH281374 6.345 7.479 9.025 0.1792 0.6033 -0.0912 8267TIP3 H181375 6.256 7.510 9.038 -0.2082 -0.5653 0.1451 8267TIP3 H281376 6.382 7.475 9.114 -0.4483 -1.5085 0.1147 8268TIP3 OH281377 9.698 9.494 8.833 -0.1967 0.1893 0.0352 8268TIP3 H181378 9.721 9.415 8.785 0.6096 1.3007 -1.4932 8268TIP3 H281379 9.732 9.566 8.779 -1.6591 1.6214 0.9304 8269TIP3 OH281380 4.538 10.959 13.273 -0.0610 -0.1851 -0.2150 8269TIP3 H181381 4.488 10.939 13.353 -1.1844 0.6416 -0.6853 8269TIP3 H281382 4.542 10.875 13.227 -1.7277 -0.1279 -0.5358 8270TIP3 OH281383 8.257 3.541 10.807 -0.4887 0.3578 -0.0245 8270TIP3 H181384 8.202 3.545 10.885 -0.0750 1.7198 0.2316 8270TIP3 H281385 8.346 3.541 10.840 -0.3092 1.1223 -0.4847 8271TIP3 OH281386 7.603 0.309 10.036 -0.3199 -0.4465 0.3612 8271TIP3 H181387 7.642 0.315 10.123 0.9450 -1.0731 -0.1355 8271TIP3 H281388 7.511 0.332 10.049 -0.2171 -0.8175 1.9093 8272TIP3 OH281389 5.472 3.365 12.544 0.7028 -0.2197 -0.1699 8272TIP3 H181390 5.514 3.444 12.579 0.5089 0.2215 -0.8988 8272TIP3 H281391 5.395 3.351 12.599 -0.3255 1.2163 -1.1703 8273TIP3 OH281392 8.923 0.281 10.752 0.1092 0.0926 0.4389 8273TIP3 H181393 8.916 0.197 10.706 0.0080 -0.3071 1.1755 8273TIP3 H281394 8.839 0.324 10.735 -0.1869 -0.3368 0.7969 8274TIP3 OH281395 5.287 7.421 11.368 0.3322 -0.1115 -0.1479 8274TIP3 H181396 5.356 7.372 11.323 1.1971 -0.9111 1.8953 8274TIP3 H281397 5.333 7.497 11.406 0.2156 -0.8621 1.5655 8275TIP3 OH281398 3.998 1.321 11.222 0.0474 0.4513 0.0943 8275TIP3 H181399 4.028 1.334 11.312 0.5022 3.4870 -0.3835 8275TIP3 H281400 4.053 1.378 11.169 1.0866 -2.6271 -2.5019 8276TIP3 OH281401 7.709 11.295 8.511 0.6002 -0.3631 -0.0523 8276TIP3 H181402 7.712 11.333 8.424 0.4032 0.5823 0.3447 8276TIP3 H281403 7.672 11.207 8.498 0.4321 -0.1689 -0.8924 8277TIP3 OH281404 8.472 11.193 9.658 0.6792 0.4039 -0.0523 8277TIP3 H181405 8.434 11.271 9.698 -1.2213 -0.4121 -0.1605 8277TIP3 H281406 8.404 11.127 9.665 2.1347 -1.1707 -0.2504 8278TIP3 OH281407 8.065 4.813 4.677 0.7896 -0.1516 -0.3583 8278TIP3 H181408 8.152 4.834 4.709 0.2472 1.2492 0.2623 8278TIP3 H281409 8.038 4.737 4.728 1.0041 0.4174 0.6240 8279TIP3 OH281410 11.586 10.608 11.867 -0.3272 -0.3809 0.6150 8279TIP3 H181411 11.494 10.607 11.842 -0.6273 -1.7062 1.6690 8279TIP3 H281412 11.588 10.572 11.955 1.2204 -0.5077 0.5688 8280TIP3 OH281413 7.737 1.153 11.620 -0.5717 0.0214 -0.2668 8280TIP3 H181414 7.820 1.112 11.642 -0.8862 0.4363 1.9995 8280TIP3 H281415 7.695 1.093 11.559 0.8912 -0.7535 -0.5423 8281TIP3 OH281416 6.028 8.199 11.678 -0.1225 -0.2621 -0.3144 8281TIP3 H181417 5.985 8.219 11.761 -0.2955 -2.5309 0.1955 8281TIP3 H281418 6.118 8.230 11.690 -0.6414 1.2422 -0.0670 8282TIP3 OH281419 -0.008 0.904 12.245 0.3190 -0.2320 0.5153 8282TIP3 H181420 -0.006 0.870 12.334 0.5035 -1.3121 0.1175 8282TIP3 H281421 0.036 0.837 12.193 0.3599 0.4578 -0.3652 8283TIP3 OH281422 10.320 11.477 8.524 -0.2233 -0.7544 -0.1664 8283TIP3 H181423 10.300 11.385 8.510 -0.5465 -0.6302 -0.5522 8283TIP3 H281424 10.265 11.523 8.461 -0.3563 -0.2767 0.2892 8284TIP3 OH281425 6.671 2.845 9.624 0.4945 -0.1053 -0.2995 8284TIP3 H181426 6.732 2.815 9.557 0.2785 0.9817 -1.0137 8284TIP3 H281427 6.610 2.903 9.577 -0.9197 -0.9368 0.4414 8285TIP3 OH281428 7.720 9.161 0.419 -0.1777 0.2902 0.7972 8285TIP3 H181429 7.705 9.074 0.455 -0.6052 0.0038 -0.0645 8285TIP3 H281430 7.634 9.193 0.395 0.2070 -0.1271 -1.3258 8286TIP3 OH281431 7.877 0.757 10.941 -0.4555 -0.0882 -0.3042 8286TIP3 H181432 7.872 0.785 11.033 -1.1028 0.2482 -0.4335 8286TIP3 H281433 7.900 0.836 10.893 -2.3289 0.2755 -0.6768 8287TIP3 OH281434 3.568 1.273 10.451 0.0289 0.0016 0.0508 8287TIP3 H181435 3.476 1.267 10.479 0.7984 -0.5030 2.6859 8287TIP3 H281436 3.579 1.364 10.425 -1.0435 0.2369 0.3501 8288TIP3 OH281437 2.847 7.899 9.321 -0.2441 0.1265 0.1048 8288TIP3 H181438 2.813 7.971 9.373 0.3466 0.2932 0.2640 8288TIP3 H281439 2.784 7.888 9.250 -0.8076 0.2037 0.5903 8289TIP3 OH281440 11.396 4.074 0.164 -0.4900 -0.0164 0.1013 8289TIP3 H181441 11.468 4.066 0.101 -1.6748 0.0391 -1.3272 8289TIP3 H281442 11.409 4.160 0.204 0.1222 0.0949 -0.3206 8290TIP3 OH281443 10.373 9.964 10.120 -0.1268 -0.3851 0.1217 8290TIP3 H181444 10.362 9.929 10.208 0.5858 -0.5492 0.1536 8290TIP3 H281445 10.364 9.888 10.062 -1.0975 -0.1952 0.0113 8291TIP3 OH281446 10.313 11.064 8.843 -0.0752 0.4052 0.5123 8291TIP3 H181447 10.374 11.056 8.770 0.5607 -1.0436 1.1551 8291TIP3 H281448 10.226 11.067 8.801 0.2891 -0.1261 -0.3232 8292TIP3 OH281449 6.032 2.402 12.365 0.6416 0.0774 -0.3862 8292TIP3 H181450 5.946 2.425 12.401 0.6464 1.3365 -1.1018 8292TIP3 H281451 6.067 2.337 12.425 0.3323 1.5355 1.4482 8293TIP3 OH281452 8.443 1.939 10.680 0.0437 0.5504 -0.3531 8293TIP3 H181453 8.420 1.866 10.623 -2.5895 0.8588 0.1380 8293TIP3 H281454 8.488 1.899 10.754 -1.0659 -0.5837 -0.2552 8294TIP3 OH281455 9.650 1.350 9.994 -0.5569 0.1119 -0.2726 8294TIP3 H181456 9.630 1.438 10.028 -2.0595 -0.1165 -0.4726 8294TIP3 H281457 9.654 1.295 10.072 0.4239 0.3527 -0.1435 8295TIP3 OH281458 8.157 2.968 11.271 0.1853 0.1468 -0.4540 8295TIP3 H181459 8.207 3.019 11.207 2.2059 -2.5254 -1.2009 8295TIP3 H281460 8.222 2.908 11.309 -1.7557 -0.9466 1.3221 8296TIP3 OH281461 7.817 0.719 9.748 0.6562 0.0061 0.1802 8296TIP3 H181462 7.802 0.625 9.749 -1.4124 0.1014 -3.5936 8296TIP3 H281463 7.735 0.757 9.780 0.9361 0.5531 0.2687 8297TIP3 OH281464 10.312 0.945 13.398 0.2465 0.4042 -0.3126 8297TIP3 H181465 10.262 0.868 13.423 -0.0935 0.6973 -0.0802 8297TIP3 H281466 10.395 0.910 13.363 0.5371 -0.0297 0.7754 8298TIP3 OH281467 2.226 8.886 2.009 -0.1404 0.3524 0.5289 8298TIP3 H181468 2.246 8.904 2.101 -1.0591 -1.1957 1.0643 8298TIP3 H281469 2.247 8.794 1.998 -0.6134 0.3752 -0.6598 8299TIP3 OH281470 1.450 2.882 10.151 -0.1722 0.1610 -0.3694 8299TIP3 H181471 1.382 2.815 10.151 1.7276 -2.2622 4.8187 8299TIP3 H281472 1.408 2.959 10.191 -0.7716 -0.0386 -0.6017 8300TIP3 OH281473 8.216 10.787 8.288 0.0048 -0.0257 -0.4065 8300TIP3 H181474 8.240 10.877 8.308 -0.7791 0.5184 -1.7384 8300TIP3 H281475 8.241 10.737 8.365 0.6846 1.2936 0.2530 8301TIP3 OH281476 6.531 2.945 11.955 -0.5111 0.7546 0.3548 8301TIP3 H181477 6.550 2.875 11.893 -0.2850 -1.6470 2.9135 8301TIP3 H281478 6.439 2.967 11.938 -0.5459 -0.0569 -0.6103 8302TIP3 OH281479 7.546 2.123 12.468 0.0845 0.1080 0.0989 8302TIP3 H181480 7.464 2.117 12.516 -0.1413 0.1754 -0.2783 8302TIP3 H281481 7.580 2.034 12.467 0.3558 0.1903 0.8347 8303TIP3 OH281482 7.027 6.157 9.779 0.3457 0.0170 0.0251 8303TIP3 H181483 6.954 6.162 9.717 1.4045 -1.3401 -1.4115 8303TIP3 H281484 7.008 6.225 9.843 -1.7546 0.2506 -0.7420 8304TIP3 OH281485 3.223 5.333 9.573 -0.1603 0.3798 0.4619 8304TIP3 H181486 3.165 5.257 9.569 0.2477 0.0871 -0.0706 8304TIP3 H281487 3.239 5.346 9.667 -0.0101 -0.3654 0.5449 8305TIP3 OH281488 4.584 7.521 1.585 0.0424 0.0148 -0.1784 8305TIP3 H181489 4.563 7.614 1.593 -1.4577 -0.2512 -0.5640 8305TIP3 H281490 4.503 7.482 1.553 0.1086 -1.6700 1.5162 8306TIP3 OH281491 4.609 1.177 9.327 0.3122 0.4053 -0.1996 8306TIP3 H181492 4.532 1.127 9.299 0.5489 -0.7479 1.0878 8306TIP3 H281493 4.679 1.147 9.269 0.2979 -0.2949 0.1301 8307TIP3 OH281494 10.575 2.126 10.919 -0.1584 0.8988 0.1894 8307TIP3 H181495 10.598 2.200 10.864 -0.6157 1.6436 0.9792 8307TIP3 H281496 10.493 2.093 10.882 0.6088 0.0638 -0.8411 8308TIP3 OH281497 1.333 4.120 2.279 -0.2729 -0.0185 0.2599 8308TIP3 H181498 1.417 4.166 2.270 -0.6919 0.6645 -0.2787 8308TIP3 H281499 1.344 4.065 2.357 1.4179 -1.5985 -1.0113 8309TIP3 OH281500 9.124 8.316 9.191 0.6021 0.0409 -0.4208 8309TIP3 H181501 9.206 8.365 9.191 -1.5518 4.0567 0.3797 8309TIP3 H281502 9.078 8.347 9.114 -0.9105 -0.7398 0.1343 8310TIP3 OH281503 1.432 5.793 9.555 0.2516 -0.1898 -0.3018 8310TIP3 H181504 1.519 5.806 9.593 -0.7327 1.9665 1.4593 8310TIP3 H281505 1.386 5.738 9.619 0.2184 -1.1462 -1.1230 8311TIP3 OH281506 6.830 7.624 10.266 0.0031 0.8083 -0.1080 8311TIP3 H181507 6.885 7.698 10.241 1.7393 -0.0091 1.0685 8311TIP3 H281508 6.797 7.590 10.183 2.3030 0.6072 -1.0153 8312TIP3 OH281509 8.879 2.566 1.666 0.0136 0.0126 0.2798 8312TIP3 H181510 8.935 2.644 1.668 -0.8796 0.7203 -1.2149 8312TIP3 H281511 8.796 2.595 1.703 -0.7060 0.1233 -1.3409 8313TIP3 OH281512 6.517 0.923 0.112 -0.3928 0.2399 0.0265 8313TIP3 H181513 6.584 0.898 0.175 -0.5765 -0.9975 -0.2381 8313TIP3 H281514 6.435 0.919 0.161 -0.6026 -1.2932 -0.3998 8314TIP3 OH281515 0.392 8.668 13.572 0.2233 0.1908 -0.0672 8314TIP3 H181516 0.300 8.642 13.575 0.3136 -0.0805 0.5756 8314TIP3 H281517 0.431 8.611 13.506 -0.4090 1.4735 -1.6083 8315TIP3 OH281518 4.567 6.916 13.363 0.3136 0.0051 0.1555 8315TIP3 H181519 4.629 6.844 13.347 0.9635 0.1285 1.9473 8315TIP3 H281520 4.507 6.913 13.288 0.9421 -1.7434 -0.3201 8316TIP3 OH281521 5.854 0.547 1.879 -0.2570 0.0632 -0.0779 8316TIP3 H181522 5.777 0.603 1.870 0.8509 1.2940 -3.0299 8316TIP3 H281523 5.926 0.607 1.898 0.1291 -1.0539 2.5158 8317TIP3 OH281524 6.998 2.254 10.916 -0.0434 -0.1381 -0.1454 8317TIP3 H181525 6.998 2.233 10.823 2.7329 -0.6154 -0.1401 8317TIP3 H281526 7.076 2.211 10.951 0.0323 1.5384 2.0309 8318TIP3 OH281527 8.631 0.079 9.241 0.3259 0.1736 0.1553 8318TIP3 H181528 8.708 0.136 9.238 -1.5258 2.8393 -0.1712 8318TIP3 H281529 8.639 0.024 9.163 1.7337 0.6024 -0.0336 8319TIP3 OH281530 10.243 4.260 13.518 -0.1632 0.0495 0.3419 8319TIP3 H181531 10.169 4.309 13.483 1.2965 -0.3608 -3.9717 8319TIP3 H281532 10.208 4.173 13.535 -0.9518 0.1892 -0.4951 8320TIP3 OH281533 8.464 11.383 1.921 0.2419 1.1524 -0.1143 8320TIP3 H181534 8.473 11.477 1.901 0.6743 1.1440 0.0328 8320TIP3 H281535 8.372 11.364 1.903 -0.0441 1.7825 0.6004 8321TIP3 OH281536 5.963 11.580 2.449 0.4330 -0.2158 -0.3952 8321TIP3 H181537 6.039 11.524 2.437 1.2515 1.1441 -1.9725 8321TIP3 H281538 5.959 11.633 2.369 -0.3024 1.9486 0.9858 8322TIP3 OH281539 2.738 0.906 2.067 -0.2066 0.3220 -0.1679 8322TIP3 H181540 2.741 0.818 2.106 1.6776 0.2871 -0.2671 8322TIP3 H281541 2.711 0.891 1.976 2.4139 -0.5165 -0.8993 8323TIP3 OH281542 2.166 0.511 11.649 -0.4832 0.3567 0.5890 8323TIP3 H181543 2.172 0.550 11.562 0.2261 0.6694 0.7721 8323TIP3 H281544 2.172 0.585 11.710 0.0448 0.0573 0.9175 8324TIP3 OH281545 6.475 2.199 12.608 0.2119 0.1480 -0.3722 8324TIP3 H181546 6.429 2.124 12.570 1.4545 -0.3696 -0.9058 8324TIP3 H281547 6.523 2.162 12.682 0.1036 0.6008 -0.0715 8325TIP3 OH281548 4.742 0.904 9.044 0.0124 0.0641 -0.2638 8325TIP3 H181549 4.792 0.973 8.999 1.7157 0.1882 1.6970 8325TIP3 H281550 4.753 0.827 8.988 2.3992 0.1014 0.0374 8326TIP3 OH281551 6.356 0.112 10.014 0.2061 0.9881 -0.4403 8326TIP3 H181552 6.424 0.108 9.947 -0.4052 0.7347 -1.0628 8326TIP3 H281553 6.274 0.112 9.965 -0.3094 -0.9165 0.3417 8327TIP3 OH281554 3.128 3.244 10.551 -0.2560 -0.2484 -0.2026 8327TIP3 H181555 3.140 3.281 10.463 2.6776 0.9502 0.5820 8327TIP3 H281556 3.055 3.293 10.588 -0.2460 0.6424 -1.2922 8328TIP3 OH281557 8.794 10.072 9.759 -0.6783 0.2871 0.3401 8328TIP3 H181558 8.809 10.055 9.851 0.6148 0.8266 0.2472 8328TIP3 H281559 8.854 10.014 9.713 -0.4026 0.9134 -0.1133 8329TIP3 OH281560 10.931 9.567 11.636 0.3800 -0.3329 0.6528 8329TIP3 H181561 10.985 9.508 11.690 0.7554 0.5580 1.2933 8329TIP3 H281562 10.963 9.554 11.547 -0.8371 -2.4673 0.4878 8330TIP3 OH281563 6.452 10.806 8.947 0.2167 -0.1463 -0.2539 8330TIP3 H181564 6.481 10.837 8.860 -0.4469 -0.2768 -0.5243 8330TIP3 H281565 6.370 10.852 8.963 0.3245 -0.1404 0.3041 8331TIP3 OH281566 3.648 3.001 11.030 0.0057 -0.1959 -0.1108 8331TIP3 H181567 3.561 3.040 11.041 -0.4623 -1.6845 2.0511 8331TIP3 H281568 3.685 3.000 11.118 1.7341 -0.7183 -0.8089 8332TIP3 OH281569 7.714 5.093 1.252 0.0479 -0.0106 0.0231 8332TIP3 H181570 7.665 5.057 1.178 -0.2191 1.3876 -0.5241 8332TIP3 H281571 7.799 5.116 1.216 -0.4736 1.7427 -0.1711 8333TIP3 OH281572 0.397 0.300 10.479 -0.2675 0.7854 -0.3912 8333TIP3 H181573 0.459 0.282 10.409 -1.3588 -2.7115 -0.6599 8333TIP3 H281574 0.447 0.287 10.559 -0.1122 0.1707 -0.5848 8334TIP3 OH281575 8.732 6.947 11.230 -0.3344 0.1192 0.3407 8334TIP3 H181576 8.743 7.008 11.302 -0.0702 2.0985 -1.2871 8334TIP3 H281577 8.814 6.898 11.226 0.7446 1.9176 -0.2865 8335TIP3 OH281578 11.497 3.684 9.133 0.1452 -0.1356 -0.0071 8335TIP3 H181579 11.430 3.701 9.067 1.6212 2.4098 -1.0105 8335TIP3 H281580 11.564 3.633 9.086 1.4778 2.1784 -0.8251 8336TIP3 OH281581 0.048 5.785 11.853 -0.1789 0.0235 -0.1257 8336TIP3 H181582 0.097 5.736 11.919 0.7522 -0.2013 -0.9528 8336TIP3 H281583 -0.034 5.809 11.897 -0.3626 -1.6469 0.5541 8337TIP3 OH281584 4.349 8.387 2.732 0.0242 0.4969 0.0978 8337TIP3 H181585 4.279 8.446 2.760 -0.3559 -0.4125 1.1519 8337TIP3 H281586 4.303 8.308 2.703 0.5756 0.2597 -0.1325 8338TIP3 OH281587 8.272 11.141 10.824 -0.7782 -0.0632 -0.0626 8338TIP3 H181588 8.292 11.219 10.875 2.8354 0.0920 -1.4436 8338TIP3 H281589 8.280 11.069 10.887 0.2462 0.3654 0.3145 8339TIP3 OH281590 0.744 6.359 2.454 -0.4582 -0.3328 -0.0910 8339TIP3 H181591 0.755 6.347 2.360 0.0413 -1.4186 0.0854 8339TIP3 H281592 0.697 6.442 2.463 -0.7670 -0.3610 -1.3040 8340TIP3 OH281593 4.834 2.479 9.223 -0.2390 -0.4233 -0.2245 8340TIP3 H181594 4.828 2.567 9.185 0.9890 0.0847 0.6780 8340TIP3 H281595 4.745 2.444 9.217 -0.9443 1.2036 0.1758 8341TIP3 OH281596 10.254 8.320 10.173 -0.1621 0.2489 -0.1026 8341TIP3 H181597 10.224 8.394 10.226 -1.5120 -0.2180 -0.1785 8341TIP3 H281598 10.273 8.251 10.237 -1.3610 -0.1659 -0.1684 8342TIP3 OH281599 6.238 9.465 9.064 0.0536 0.3596 -0.5256 8342TIP3 H181600 6.189 9.457 9.146 -0.1474 0.2719 -0.6544 8342TIP3 H281601 6.237 9.377 9.027 0.0059 0.4346 -0.7018 8343TIP3 OH281602 9.744 5.448 13.549 0.3766 -0.4338 0.0200 8343TIP3 H181603 9.725 5.361 13.584 2.6019 -2.0872 -2.4615 8343TIP3 H281604 9.806 5.485 13.611 0.8454 -1.4232 0.1670 8344TIP3 OH281605 2.899 3.711 9.364 -0.1509 -0.2401 0.3397 8344TIP3 H181606 2.954 3.768 9.310 -1.8934 -1.4574 -3.0364 8344TIP3 H281607 2.854 3.770 9.424 2.9694 1.0396 1.6093 8345TIP3 OH281608 5.540 5.193 1.619 0.3139 -0.1857 0.3301 8345TIP3 H181609 5.501 5.242 1.547 0.8650 1.6002 1.1810 8345TIP3 H281610 5.633 5.188 1.597 0.9079 2.2890 1.8351 8346TIP3 OH281611 10.264 9.698 10.012 0.6795 -0.2547 -0.8346 8346TIP3 H181612 10.185 9.685 10.064 0.9925 -3.4985 -0.9900 8346TIP3 H281613 10.336 9.694 10.075 0.8502 2.9376 -0.6537 8347TIP3 OH281614 6.921 6.252 10.444 -0.3085 -0.2000 -0.1791 8347TIP3 H181615 6.847 6.230 10.388 -0.0546 -2.2933 0.1961 8347TIP3 H281616 6.998 6.245 10.386 -0.1482 -1.2161 0.1396 8348TIP3 OH281617 3.521 1.576 13.517 0.7247 -0.2403 -0.0118 8348TIP3 H181618 3.610 1.544 13.513 0.1477 -1.7948 -1.5225 8348TIP3 H281619 3.503 1.610 13.429 -0.2282 -0.1054 0.2178 8349TIP3 OH281620 1.917 8.909 10.976 -0.0859 0.1271 0.0003 8349TIP3 H181621 1.933 8.919 10.883 -0.5151 -0.0079 -0.0896 8349TIP3 H281622 1.995 8.947 11.018 -0.6665 1.8449 -0.3716 8350TIP3 OH281623 5.196 0.953 0.087 -0.0591 0.0804 -0.0591 8350TIP3 H181624 5.227 0.947 -0.003 0.9211 -0.4165 0.2976 8350TIP3 H281625 5.141 0.875 0.099 0.4260 -0.2560 -0.0027 8351TIP3 OH281626 8.721 3.573 10.259 -0.0809 0.9129 -0.3765 8351TIP3 H181627 8.685 3.514 10.325 -0.2893 2.1867 0.6742 8351TIP3 H281628 8.666 3.651 10.262 0.5201 1.4046 -1.3560 8352TIP3 OH281629 6.865 2.058 11.566 -0.3453 0.3893 0.3267 8352TIP3 H181630 6.869 2.134 11.507 -0.5065 -0.3487 -0.6584 8352TIP3 H281631 6.773 2.053 11.592 -0.1763 1.0294 1.0757 8353TIP3 OH281632 8.858 4.792 12.115 -0.0639 -0.0494 0.4306 8353TIP3 H181633 8.925 4.836 12.167 0.4787 -0.6986 0.2912 8353TIP3 H281634 8.782 4.849 12.121 0.3015 0.3750 1.1187 8354TIP3 OH281635 10.111 11.259 3.622 0.2621 -0.2425 -0.5037 8354TIP3 H181636 10.075 11.340 3.659 -0.0811 -0.7521 0.3008 8354TIP3 H281637 10.184 11.289 3.568 0.0175 0.6264 -0.3740 8355TIP3 OH281638 5.840 3.765 9.479 0.6293 0.0815 0.0137 8355TIP3 H181639 5.760 3.758 9.427 0.9786 0.8856 -0.6596 8355TIP3 H281640 5.853 3.678 9.516 -2.4168 0.6730 2.9396 8356TIP3 OH281641 2.276 0.696 10.364 -0.0569 -0.0200 -0.2828 8356TIP3 H181642 2.220 0.635 10.316 0.1597 -0.6355 0.2331 8356TIP3 H281643 2.223 0.723 10.439 0.8722 -1.8714 1.1226 8357TIP3 OH281644 4.826 2.527 12.028 -0.9648 -0.4715 0.7444 8357TIP3 H181645 4.918 2.548 12.014 -1.4675 -0.2101 -3.3946 8357TIP3 H281646 4.822 2.431 12.020 -1.1596 -0.3984 -0.0794 8358TIP3 OH281647 0.587 0.403 3.788 -0.5987 0.3874 -0.0396 8358TIP3 H181648 0.562 0.367 3.702 -1.4036 0.0800 0.3130 8358TIP3 H281649 0.621 0.490 3.768 -0.2979 0.1261 -0.7255 8359TIP3 OH281650 7.551 10.075 1.604 -0.0367 -0.0953 -0.0873 8359TIP3 H181651 7.514 9.993 1.570 0.1119 -0.5768 0.8759 8359TIP3 H281652 7.640 10.052 1.631 0.4148 0.6704 -0.8977 8360TIP3 OH281653 4.103 1.601 8.730 0.0820 0.8336 0.1959 8360TIP3 H181654 4.147 1.646 8.658 1.3667 -0.2680 0.2507 8360TIP3 H281655 4.172 1.550 8.772 -1.5019 -2.4066 -0.7706 8361TIP3 OH281656 6.987 5.155 9.744 0.3681 0.5793 0.3236 8361TIP3 H181657 6.916 5.202 9.788 0.1320 2.0530 -1.5029 8361TIP3 H281658 7.067 5.195 9.778 0.1963 1.4950 -0.3216 8362TIP3 OH281659 1.081 10.073 11.050 -0.8357 -0.4062 -0.4062 8362TIP3 H181660 1.092 10.159 11.090 0.1819 -1.9285 2.9613 8362TIP3 H281661 0.990 10.072 11.020 -1.6084 1.0546 1.6727 8363TIP3 OH281662 3.968 6.594 2.138 -0.1092 -0.0541 -0.1487 8363TIP3 H181663 3.883 6.563 2.106 -0.6327 -0.1692 1.2687 8363TIP3 H281664 3.950 6.682 2.173 0.1170 -0.4696 1.0576 8364TIP3 OH281665 8.727 8.512 11.001 0.3283 -0.2036 -0.3738 8364TIP3 H181666 8.725 8.419 11.023 0.2370 -0.0946 0.0828 8364TIP3 H281667 8.753 8.556 11.082 2.0840 0.0383 -1.0169 8365TIP3 OH281668 9.140 10.687 13.065 -0.2133 -0.6398 0.1323 8365TIP3 H181669 9.142 10.717 13.156 0.3529 -0.8069 0.1799 8365TIP3 H281670 9.181 10.601 13.068 0.3671 -0.3871 -0.3737 8366TIP3 OH281671 7.718 2.284 11.059 -0.2525 -0.3717 -0.4337 8366TIP3 H181672 7.742 2.354 10.999 -0.4953 1.0449 1.0713 8366TIP3 H281673 7.628 2.262 11.035 0.0761 -0.7523 -1.4116 8367TIP3 OH281674 6.854 10.315 1.616 -0.5355 0.9867 -0.3753 8367TIP3 H181675 6.942 10.343 1.642 0.2194 -0.1906 -1.5072 8367TIP3 H281676 6.866 10.283 1.526 -1.6432 -1.3255 0.2377 8368TIP3 OH281677 6.716 2.920 13.138 -0.1268 -0.1083 -0.1192 8368TIP3 H181678 6.803 2.881 13.144 -0.2108 -0.5474 -1.4707 8368TIP3 H281679 6.658 2.856 13.178 0.3269 1.0031 2.5974 8369TIP3 OH281680 8.505 4.432 1.622 0.2347 -0.0251 -0.0004 8369TIP3 H181681 8.510 4.461 1.531 0.6716 1.6521 0.5189 8369TIP3 H281682 8.594 4.401 1.641 1.4555 3.5219 0.9874 8370TIP3 OH281683 8.341 3.204 9.927 0.4518 0.1812 0.0465 8370TIP3 H181684 8.284 3.134 9.958 0.4269 0.7445 1.3776 8370TIP3 H281685 8.289 3.250 9.861 -0.6677 0.6739 1.2294 8371TIP3 OH281686 9.630 6.106 13.397 -0.2782 -0.2101 -0.0803 8371TIP3 H181687 9.594 6.027 13.439 -0.8678 -0.9413 -1.8903 8371TIP3 H281688 9.615 6.175 13.462 -2.7035 -0.9640 0.2936 8372TIP3 OH281689 0.175 1.583 1.297 0.1516 0.9321 0.2036 8372TIP3 H181690 0.109 1.547 1.237 -0.5108 1.2709 0.7152 8372TIP3 H281691 0.186 1.674 1.269 2.4086 0.1966 -1.5969 8373TIP3 OH281692 5.557 9.276 13.597 -0.4047 0.1379 0.7249 8373TIP3 H181693 5.537 9.281 13.690 -0.4004 -1.2653 0.8235 8373TIP3 H281694 5.608 9.355 13.579 -0.0771 0.2356 1.9891 8374TIP3 OH281695 4.206 5.948 1.061 -0.4574 0.0713 0.9530 8374TIP3 H181696 4.167 5.867 1.093 -0.5712 -0.4021 -0.3307 8374TIP3 H281697 4.297 5.926 1.043 -0.8546 -0.2370 -0.8813 8375TIP3 OH281698 7.612 2.956 13.332 0.5330 0.2363 0.3065 8375TIP3 H181699 7.543 2.917 13.387 1.6337 -0.0159 1.5719 8375TIP3 H281700 7.638 3.035 13.379 2.0883 -0.4294 0.6282 8376TIP3 OH281701 0.348 2.141 0.415 0.1463 -0.2292 -0.8282 8376TIP3 H181702 0.415 2.141 0.347 -0.9330 1.3574 -1.9956 8376TIP3 H281703 0.297 2.221 0.397 -2.7113 -1.8770 -0.7061 8377TIP3 OH281704 10.104 1.162 13.613 -0.3504 0.1787 -0.3228 8377TIP3 H181705 10.111 1.196 13.524 -1.2742 0.9819 -0.1060 8377TIP3 H281706 10.010 1.161 13.631 -0.1814 -0.0694 0.6082 8378TIP3 OH281707 1.817 10.850 11.453 -0.6433 -0.1783 -0.4360 8378TIP3 H181708 1.763 10.902 11.513 0.6636 -0.4687 1.0589 8378TIP3 H281709 1.904 10.852 11.492 -0.3522 -2.7633 -0.8070 8379TIP3 OH281710 9.065 7.730 8.545 0.2596 -0.0755 0.2294 8379TIP3 H181711 9.052 7.712 8.452 1.9154 -0.6011 0.0747 8379TIP3 H281712 8.991 7.689 8.588 -0.3096 -0.1812 -0.8186 8380TIP3 OH281713 4.091 7.835 12.152 0.1106 0.2347 0.0414 8380TIP3 H181714 4.163 7.781 12.120 1.0623 0.8119 1.0841 8380TIP3 H281715 4.045 7.779 12.214 0.4282 0.2531 0.2987 8381TIP3 OH281716 8.249 9.937 11.788 -0.2461 -0.0849 0.0558 8381TIP3 H181717 8.339 9.944 11.755 -0.5083 0.0579 -0.6517 8381TIP3 H281718 8.251 9.862 11.847 0.6872 0.8322 1.2543 8382TIP3 OH281719 2.776 0.040 12.214 -0.3636 -0.1429 -0.1237 8382TIP3 H181720 2.738 -0.035 12.169 -0.6526 -0.1092 0.0636 8382TIP3 H281721 2.834 0.080 12.149 0.2892 -0.8959 -0.0220 8383TIP3 OH281722 7.096 2.416 12.485 0.4154 0.7505 0.0498 8383TIP3 H181723 7.078 2.337 12.536 1.7117 0.0675 -0.5056 8383TIP3 H281724 7.016 2.431 12.435 0.0146 0.0067 0.4542 8384TIP3 OH281725 0.189 6.422 0.077 0.0139 0.4814 0.0642 8384TIP3 H181726 0.261 6.399 0.018 -0.4074 1.1116 -0.7190 8384TIP3 H281727 0.116 6.440 0.019 -0.7425 -0.0114 0.8460 8385TIP3 OH281728 1.261 5.566 13.288 -0.1247 -0.3225 -0.2881 8385TIP3 H181729 1.207 5.501 13.243 0.7114 -0.4792 -1.1046 8385TIP3 H281730 1.212 5.588 13.367 -1.3206 -0.5238 -0.9569 8386TIP3 OH281731 7.611 0.654 2.623 0.3625 0.7820 0.3634 8386TIP3 H181732 7.555 0.627 2.550 1.8695 0.1875 -0.6258 8386TIP3 H281733 7.694 0.608 2.608 0.4608 -0.0030 2.9272 8387TIP3 OH281734 10.567 1.454 11.493 -0.6430 -0.9755 0.5997 8387TIP3 H181735 10.587 1.439 11.401 -2.2198 2.5329 -0.4836 8387TIP3 H281736 10.623 1.392 11.540 1.8480 -1.4244 -2.6169 8388TIP3 OH281737 11.429 4.443 11.169 0.3466 0.6241 0.4574 8388TIP3 H181738 11.490 4.375 11.197 -0.7910 -0.2844 0.8179 8388TIP3 H281739 11.484 4.520 11.155 1.8175 -0.5842 -0.8422 8389TIP3 OH281740 6.124 2.345 9.848 -0.0756 -0.3059 -0.2190 8389TIP3 H181741 6.127 2.441 9.843 0.8608 -0.3404 -0.4752 8389TIP3 H281742 6.114 2.327 9.941 0.7144 0.0315 -0.0582 8390TIP3 OH281743 7.589 2.849 9.599 -0.1016 -0.3600 -0.2480 8390TIP3 H181744 7.587 2.945 9.600 1.0873 -0.2959 1.7241 8390TIP3 H281745 7.499 2.823 9.616 0.0171 0.5051 2.0335 8391TIP3 OH281746 8.679 11.362 9.201 -1.0640 0.0044 -0.3169 8391TIP3 H181747 8.634 11.281 9.176 -2.8509 0.9661 -0.3932 8391TIP3 H281748 8.742 11.377 9.131 -2.9275 0.3226 -1.9991 8392TIP3 OH281749 5.665 9.136 12.941 0.0483 -0.4440 0.1664 8392TIP3 H181750 5.613 9.088 12.876 -1.7540 0.0654 1.1785 8392TIP3 H281751 5.646 9.093 13.024 1.6327 -0.5157 0.5410 8393TIP3 OH281752 5.510 7.100 12.025 0.1759 -0.3090 -0.1405 8393TIP3 H181753 5.573 7.169 12.004 -1.6248 1.2801 -0.6487 8393TIP3 H281754 5.469 7.129 12.106 -1.6384 0.0648 -1.1321 8394TIP3 OH281755 3.441 8.486 0.728 0.5566 -0.4738 -0.3525 8394TIP3 H181756 3.373 8.460 0.665 -2.0673 -1.9164 2.7502 8394TIP3 H281757 3.498 8.410 0.735 0.8007 -0.3438 -0.9119 8395TIP3 OH281758 1.941 3.847 9.671 0.1527 0.1940 -0.4404 8395TIP3 H181759 1.923 3.764 9.714 -0.3279 -1.0965 -2.9101 8395TIP3 H281760 1.889 3.911 9.718 -0.6413 -1.1753 0.6083 8396TIP3 OH281761 9.473 2.141 9.789 0.4683 -0.0544 0.5178 8396TIP3 H181762 9.504 2.102 9.707 -0.9187 -1.0002 0.4103 8396TIP3 H281763 9.547 2.193 9.820 0.6444 1.2990 -1.9127 8397TIP3 OH281764 8.380 4.405 12.648 -0.2493 -0.2887 -0.4583 8397TIP3 H181765 8.362 4.452 12.729 -0.5627 2.8167 -2.1378 8397TIP3 H281766 8.475 4.401 12.643 -0.1532 1.6479 -0.9571 8398TIP3 OH281767 4.830 8.223 10.202 0.3380 0.0642 -0.1276 8398TIP3 H181768 4.906 8.167 10.190 -0.5669 -1.1366 -0.4846 8398TIP3 H281769 4.863 8.312 10.190 1.6377 -0.4451 -0.4460 8399TIP3 OH281770 3.585 6.884 9.473 -0.5655 0.4688 -0.3680 8399TIP3 H181771 3.646 6.812 9.486 0.6727 1.6116 0.3952 8399TIP3 H281772 3.575 6.890 9.378 1.8995 1.3228 -0.6479 8400TIP3 OH281773 2.413 6.361 9.915 -0.4080 -0.1832 0.0907 8400TIP3 H181774 2.478 6.389 9.979 0.8702 2.0910 -2.0275 8400TIP3 H281775 2.352 6.435 9.909 -1.7119 -1.2110 0.1072 8401TIP3 OH281776 2.063 5.253 0.062 0.3508 -0.4274 -0.4841 8401TIP3 H181777 2.052 5.213 0.149 0.0763 1.6578 0.5144 8401TIP3 H281778 2.141 5.308 0.071 -0.0094 0.2476 -1.3923 8402TIP3 OH281779 8.252 0.277 13.098 -0.5000 0.5179 0.1091 8402TIP3 H181780 8.185 0.257 13.164 -1.4435 3.1073 0.0782 8402TIP3 H281781 8.335 0.259 13.142 -1.1450 0.5122 1.3795 8403TIP3 OH281782 8.920 4.618 11.562 0.3443 -0.1933 0.5916 8403TIP3 H181783 8.982 4.688 11.580 -0.1902 0.1640 1.0919 8403TIP3 H281784 8.838 4.647 11.603 -0.1484 -0.6571 -0.0288 8404TIP3 OH281785 8.548 5.335 2.799 -0.5016 -0.0223 0.1962 8404TIP3 H181786 8.520 5.395 2.730 -3.3206 -0.4355 0.8539 8404TIP3 H281787 8.484 5.264 2.796 1.1524 -1.6558 1.2110 8405TIP3 OH281788 3.127 7.517 11.206 -0.1000 0.6444 0.6342 8405TIP3 H181789 3.125 7.426 11.235 -0.0212 0.9894 1.8004 8405TIP3 H281790 3.075 7.519 11.127 0.6742 -0.5896 0.0668 8406TIP3 OH281791 1.191 10.067 12.363 -0.2381 0.2059 -0.1831 8406TIP3 H181792 1.146 10.099 12.285 -0.6610 -0.4479 -0.2150 8406TIP3 H281793 1.136 9.996 12.395 -1.0828 1.6755 1.8166 8407TIP3 OH281794 8.539 6.822 0.569 -1.3608 -0.0063 0.1975 8407TIP3 H181795 8.523 6.731 0.544 -2.0600 0.0822 0.2919 8407TIP3 H281796 8.458 6.867 0.545 0.3220 1.4223 -3.6359 8408TIP3 OH281797 0.415 1.800 9.968 0.0906 -0.6722 -0.0549 8408TIP3 H181798 0.321 1.784 9.977 0.3141 -1.2230 1.7261 8408TIP3 H281799 0.423 1.847 9.885 -1.5523 -2.1509 -1.1360 8409TIP3 OH281800 4.792 9.226 11.588 0.3580 0.1835 -0.0277 8409TIP3 H181801 4.700 9.200 11.584 0.5339 -0.3032 -1.5325 8409TIP3 H281802 4.840 9.143 11.586 0.8463 0.4775 -1.1163 8410TIP3 OH281803 0.011 6.636 0.316 0.1298 -0.2781 0.2877 8410TIP3 H181804 0.067 6.681 0.254 -1.3494 -0.1840 -1.0431 8410TIP3 H281805 -0.000 6.548 0.279 -1.7109 0.1402 -0.2699 8411TIP3 OH281806 1.036 6.338 10.081 -0.1739 0.0989 -0.3701 8411TIP3 H181807 1.068 6.287 10.007 0.8213 0.1941 -0.0181 8411TIP3 H281808 1.064 6.290 10.159 -2.8313 -1.0162 0.0137 8412TIP3 OH281809 4.262 10.342 2.580 -0.0643 -0.0853 -0.0203 8412TIP3 H181810 4.193 10.279 2.559 0.9694 -1.3087 0.1406 8412TIP3 H281811 4.317 10.345 2.503 0.4803 -0.1653 0.3615 8413TIP3 OH281812 6.575 1.645 0.260 0.0791 0.2638 0.2390 8413TIP3 H181813 6.628 1.724 0.271 0.9579 -0.2030 -0.5654 8413TIP3 H281814 6.635 1.573 0.280 0.0915 -0.3283 -1.7536 8414TIP3 OH281815 8.135 3.926 13.509 -0.2931 -0.3284 0.1286 8414TIP3 H181816 8.040 3.914 13.501 -0.2409 -0.4705 -0.3337 8414TIP3 H281817 8.146 4.019 13.529 -0.5666 -0.4713 0.9586 8415TIP3 OH281818 1.164 0.059 10.257 0.4549 0.1591 0.6882 8415TIP3 H181819 1.258 0.041 10.261 0.7253 1.3917 0.4312 8415TIP3 H281820 1.159 0.151 10.231 -0.8367 -0.1491 -0.2428 8416TIP3 OH281821 10.549 7.915 8.448 0.0182 0.2805 0.5922 8416TIP3 H181822 10.509 7.890 8.365 -1.6012 -1.5456 1.8250 8416TIP3 H281823 10.528 8.007 8.459 0.1407 0.5124 -0.9385 8417TIP3 OH281824 7.964 3.384 8.715 -0.4804 0.6159 0.7257 8417TIP3 H181825 8.010 3.411 8.795 0.0911 -0.2628 0.7012 8417TIP3 H281826 7.897 3.324 8.746 -0.3711 0.4104 0.5640 8418TIP3 OH281827 9.164 11.479 10.272 -0.2587 0.3891 -0.3769 8418TIP3 H181828 9.251 11.517 10.261 0.0466 -0.6178 -1.6522 8418TIP3 H281829 9.169 11.432 10.355 0.8567 -0.7581 -1.0594 8419TIP3 OH281830 11.541 9.447 10.981 0.1749 -0.0943 -0.5506 8419TIP3 H181831 11.462 9.423 10.933 0.8392 0.8067 -2.1677 8419TIP3 H281832 11.511 9.464 11.070 -1.7583 1.8643 -1.4965 8420TIP3 OH281833 8.439 6.372 9.398 -0.0349 0.7150 -0.0924 8420TIP3 H181834 8.450 6.442 9.463 -0.6267 -0.5674 1.4344 8420TIP3 H281835 8.358 6.329 9.423 -0.4323 0.3620 -1.8918 8421TIP3 OH281836 8.501 7.511 11.906 -0.0252 -0.7047 -0.1749 8421TIP3 H181837 8.456 7.521 11.991 -0.4197 0.3393 -0.4871 8421TIP3 H281838 8.481 7.422 11.879 -1.0735 -0.5931 0.1809 8422TIP3 OH281839 0.140 5.620 5.094 -0.1985 -0.4300 0.4001 8422TIP3 H181840 0.170 5.536 5.129 0.0176 -1.1196 -1.3388 8422TIP3 H281841 0.206 5.645 5.030 1.2882 2.5696 2.8289 8423TIP3 OH281842 1.617 2.184 10.516 -0.4906 0.4145 0.4307 8423TIP3 H181843 1.678 2.250 10.548 -0.4384 -0.4947 2.3185 8423TIP3 H281844 1.531 2.226 10.521 -0.4370 0.4339 1.4233 8424TIP3 OH281845 8.427 6.855 9.448 0.2594 -0.2435 0.0814 8424TIP3 H181846 8.395 6.870 9.359 -0.4532 0.7694 0.4894 8424TIP3 H281847 8.347 6.840 9.500 0.1263 3.9176 1.4441 8425TIP3 OH281848 1.607 9.868 1.197 0.5161 -0.2999 -0.8603 8425TIP3 H181849 1.543 9.809 1.158 0.8827 1.3019 -4.1796 8425TIP3 H281850 1.674 9.880 1.130 1.6173 2.1141 0.5240 8426TIP3 OH281851 7.292 0.222 8.594 -0.0642 -0.0282 -0.1271 8426TIP3 H181852 7.364 0.237 8.656 1.5619 2.5096 -2.3750 8426TIP3 H281853 7.253 0.309 8.581 0.3336 -0.2000 -3.2823 8427TIP3 OH281854 0.791 9.718 11.612 0.1086 0.1586 -0.3066 8427TIP3 H181855 0.879 9.690 11.587 -0.5654 -0.8928 -1.6108 8427TIP3 H281856 0.764 9.778 11.541 -0.8222 -0.7935 -0.7917 8428TIP3 OH281857 2.534 6.745 11.763 0.3341 -0.1821 -0.3594 8428TIP3 H181858 2.487 6.667 11.734 0.4450 -0.0708 -0.8598 8428TIP3 H281859 2.553 6.792 11.682 -1.2646 1.2529 0.0359 8429TIP3 OH281860 4.125 0.023 13.339 0.3910 -0.3114 0.5122 8429TIP3 H181861 4.132 -0.007 13.248 -0.6938 -0.3289 0.4228 8429TIP3 H281862 4.038 0.062 13.345 1.2699 1.7151 0.9762 8430TIP3 OH281863 6.332 9.933 12.520 0.5021 -0.6240 0.1312 8430TIP3 H181864 6.238 9.921 12.504 0.7573 -3.4994 0.1610 8430TIP3 H281865 6.352 10.020 12.486 -1.9680 -0.3711 -0.8525 8431TIP3 OH281866 5.437 10.738 9.643 -0.4124 0.3136 0.2810 8431TIP3 H181867 5.408 10.676 9.577 0.3914 -0.4906 0.6727 8431TIP3 H281868 5.360 10.751 9.699 -0.2476 -1.3153 0.9446 8432TIP3 OH281869 -0.004 6.394 13.471 0.1383 0.4502 0.4708 8432TIP3 H181870 0.079 6.412 13.426 -0.7807 1.5296 -0.8345 8432TIP3 H281871 -0.033 6.479 13.502 0.2297 -0.1361 2.2609 8433TIP3 OH281872 8.681 10.071 0.444 0.8568 0.4290 0.4104 8433TIP3 H181873 8.721 10.021 0.515 -1.9656 -0.3867 1.5465 8433TIP3 H281874 8.712 10.161 0.459 0.9813 0.1366 2.2031 8434TIP3 OH281875 9.570 10.127 8.970 0.1487 -0.1050 0.2689 8434TIP3 H181876 9.488 10.175 8.961 0.5001 0.3523 -0.6930 8434TIP3 H281877 9.545 10.043 9.007 -0.4221 0.9833 2.5059 8435TIP3 OH281878 3.265 9.887 10.010 -0.0823 0.2749 0.8576 8435TIP3 H181879 3.241 9.871 10.101 1.1826 0.4579 1.2324 8435TIP3 H281880 3.326 9.960 10.013 1.1666 -0.6810 0.0280 8436TIP3 OH281881 10.301 7.252 11.476 0.1538 -0.0113 0.1830 8436TIP3 H181882 10.311 7.199 11.555 1.2493 -0.9895 -0.5852 8436TIP3 H281883 10.308 7.342 11.507 -1.0049 -0.3019 1.4081 8437TIP3 OH281884 8.264 4.470 2.801 -0.0039 -0.2009 -0.3280 8437TIP3 H181885 8.333 4.411 2.830 1.0695 0.5819 -1.1853 8437TIP3 H281886 8.229 4.429 2.722 0.2513 -0.0647 -0.5159 8438TIP3 OH281887 10.817 3.849 10.343 0.4171 -0.1644 0.2270 8438TIP3 H181888 10.882 3.841 10.273 0.3824 -2.0258 0.3459 8438TIP3 H281889 10.737 3.812 10.305 -0.1745 0.7152 0.5861 8439TIP3 OH281890 9.964 7.544 9.962 0.8484 0.4675 -0.0961 8439TIP3 H181891 9.902 7.539 9.890 0.6982 0.1599 0.0513 8439TIP3 H281892 9.913 7.521 10.039 1.7778 -2.8714 -0.3334 8440TIP3 OH281893 6.826 0.674 10.104 0.0605 0.0774 0.0403 8440TIP3 H181894 6.829 0.659 10.009 2.0246 -1.4940 0.2794 8440TIP3 H281895 6.854 0.765 10.115 -1.5468 0.7357 -0.9144 8441TIP3 OH281896 11.401 2.592 9.428 0.1743 0.0925 -0.6242 8441TIP3 H181897 11.364 2.506 9.446 0.6485 -0.5798 -2.6576 8441TIP3 H281898 11.347 2.628 9.358 0.8337 0.8757 -0.7523 8442TIP3 OH281899 4.517 0.355 8.281 0.1870 0.2966 0.4794 8442TIP3 H181900 4.427 0.325 8.294 0.1315 0.6013 0.8221 8442TIP3 H281901 4.535 0.341 8.188 -0.8161 1.8609 0.0099 8443TIP3 OH281902 8.624 2.138 10.995 -0.0049 0.0235 -0.2214 8443TIP3 H181903 8.635 2.045 11.013 -0.3870 0.0034 -0.0743 8443TIP3 H281904 8.529 2.151 10.991 0.0424 0.4263 -0.1294 8444TIP3 OH281905 4.290 3.136 10.225 0.5966 0.7174 0.1845 8444TIP3 H181906 4.349 3.162 10.153 -0.5005 1.5473 -0.4435 8444TIP3 H281907 4.202 3.144 10.188 0.0789 -1.1147 0.9037 8445TIP3 OH281908 9.736 10.298 9.200 -0.6889 -0.1871 0.0071 8445TIP3 H181909 9.647 10.292 9.234 -0.9111 2.8891 0.1832 8445TIP3 H281910 9.787 10.334 9.272 0.4067 -0.4707 -0.5950 8446TIP3 OH281911 11.392 9.035 13.257 -0.4459 0.5524 0.4257 8446TIP3 H181912 11.302 9.057 13.230 0.0927 0.2473 -1.8223 8446TIP3 H281913 11.385 9.020 13.351 -2.7338 0.6980 0.3514 8447TIP3 OH281914 0.348 6.050 11.825 0.1188 0.0033 0.6433 8447TIP3 H181915 0.370 6.130 11.777 -0.1646 0.1174 0.7003 8447TIP3 H281916 0.258 6.065 11.855 -0.4045 -0.8393 -0.4098 8448TIP3 OH281917 7.182 3.627 10.592 0.8603 -0.1463 -0.1967 8448TIP3 H181918 7.223 3.617 10.678 0.2889 -1.8421 -0.0793 8448TIP3 H281919 7.255 3.640 10.532 1.4462 -1.0599 0.2857 8449TIP3 OH281920 11.340 11.628 13.293 0.0690 0.1754 0.0401 8449TIP3 H181921 11.260 11.637 13.343 1.0829 -1.9986 2.2723 8449TIP3 H281922 11.342 11.535 13.268 1.5236 0.3454 -0.5850 8450TIP3 OH281923 10.678 11.553 11.279 0.0636 0.2029 0.2264 8450TIP3 H181924 10.593 11.513 11.261 1.0477 -1.4792 -0.9564 8450TIP3 H281925 10.729 11.484 11.321 0.6302 1.4297 1.6560 8451TIP3 OH281926 8.928 1.473 0.202 -0.9108 -0.1023 -0.5563 8451TIP3 H181927 8.976 1.537 0.254 1.4561 -2.0526 -0.1469 8451TIP3 H281928 8.950 1.493 0.111 -0.2813 -0.2494 -0.4378 8452TIP3 OH281929 8.879 7.910 12.364 0.5705 0.2069 0.1598 8452TIP3 H181930 8.909 7.996 12.335 0.7177 0.0134 -0.2691 8452TIP3 H281931 8.900 7.851 12.291 -1.7452 0.2314 -0.5852 8453TIP3 OH281932 7.471 4.891 2.161 -0.2931 -0.2240 -0.0998 8453TIP3 H181933 7.485 4.861 2.251 -1.1182 -1.0844 -0.2443 8453TIP3 H281934 7.439 4.981 2.171 -1.3705 -0.6533 0.5374 8454TIP3 OH281935 6.763 10.979 11.754 0.1451 0.4716 0.2266 8454TIP3 H181936 6.837 11.001 11.811 0.5506 -0.7701 0.2007 8454TIP3 H281937 6.803 10.955 11.671 -0.3679 0.8854 -0.1453 8455TIP3 OH281938 3.094 10.214 3.524 -0.0407 -0.5864 0.3067 8455TIP3 H181939 3.186 10.226 3.502 0.2009 -0.3721 1.3893 8455TIP3 H281940 3.054 10.181 3.443 0.6735 0.7431 -0.6122 8456TIP3 OH281941 4.834 10.978 11.340 -0.0706 -0.3450 -0.5215 8456TIP3 H181942 4.927 10.961 11.322 -0.3505 -5.5695 1.2692 8456TIP3 H281943 4.834 11.008 11.431 -0.1063 0.1502 -0.6856 8457TIP3 OH281944 5.730 11.051 11.188 -0.0971 -0.1997 -0.4182 8457TIP3 H181945 5.766 11.011 11.110 -1.8629 -2.7315 -0.0608 8457TIP3 H281946 5.766 11.001 11.261 -0.1849 0.6993 0.2723 8458TIP3 OH281947 6.940 4.233 0.854 -0.3215 -0.0517 0.5186 8458TIP3 H181948 6.963 4.142 0.873 3.7620 0.6957 0.1688 8458TIP3 H281949 6.988 4.284 0.920 -0.8463 1.9399 -0.5491 8459TIP3 OH281950 10.638 4.453 9.283 -0.2232 -0.6128 0.5849 8459TIP3 H181951 10.664 4.408 9.203 2.0711 1.3971 0.0460 8459TIP3 H281952 10.545 4.471 9.272 0.4068 1.6180 -2.8606 8460TIP3 OH281953 8.333 0.723 12.530 0.2097 -0.0230 -0.9755 8460TIP3 H181954 8.240 0.719 12.505 -0.3867 -0.6832 1.1810 8460TIP3 H281955 8.332 0.755 12.620 1.8523 -2.6289 0.0846 8461TIP3 OH281956 0.642 3.696 10.417 -0.4523 0.2874 0.1707 8461TIP3 H181957 0.709 3.631 10.439 -1.6470 -0.7232 1.0302 8461TIP3 H281958 0.678 3.779 10.446 0.7228 -0.1280 -0.0636 8462TIP3 OH281959 11.012 0.021 11.328 0.4048 0.0017 0.1813 8462TIP3 H181960 10.996 0.053 11.239 0.0783 1.3331 0.6909 8462TIP3 H281961 11.006 -0.074 11.321 -2.7005 0.1725 -0.6477 8463TIP3 OH281962 10.954 10.724 11.906 -0.1617 0.0812 0.6042 8463TIP3 H181963 10.886 10.688 11.963 1.9471 -1.8720 2.0506 8463TIP3 H281964 11.002 10.784 11.962 0.8283 -0.4809 0.3788 8464TIP3 OH281965 8.656 4.519 12.921 -0.6283 0.5944 0.3240 8464TIP3 H181966 8.662 4.466 12.841 -0.4718 0.7056 0.2613 8464TIP3 H281967 8.618 4.459 12.986 1.3970 -0.2489 0.8071 8465TIP3 OH281968 8.878 3.576 13.506 -0.0701 0.1446 -0.3361 8465TIP3 H181969 8.918 3.567 13.420 -0.4055 -0.3666 -0.4378 8465TIP3 H281970 8.785 3.592 13.489 0.0649 1.3182 -0.0983 8466TIP3 OH281971 2.196 9.472 13.162 -0.0490 0.5166 -0.1094 8466TIP3 H181972 2.291 9.464 13.171 -0.2855 -2.0899 1.0705 8466TIP3 H281973 2.162 9.428 13.240 -2.2458 1.9682 -0.1755 8467TIP3 OH281974 2.890 3.510 0.574 -0.5396 0.2433 0.3087 8467TIP3 H181975 2.903 3.499 0.480 -0.3324 0.7896 0.2694 8467TIP3 H281976 2.845 3.594 0.582 0.7866 0.9463 0.7746 8468TIP3 OH281977 7.807 9.839 0.773 0.0286 0.4790 -0.0625 8468TIP3 H181978 7.755 9.829 0.693 -0.2059 2.2842 -0.1634 8468TIP3 H281979 7.893 9.866 0.742 -0.5126 2.8496 0.2963 8469TIP3 OH281980 10.092 10.196 10.662 0.2814 -0.3918 -0.3311 8469TIP3 H181981 10.116 10.136 10.732 -2.8140 -0.8795 0.4895 8469TIP3 H281982 10.147 10.273 10.677 1.8752 -1.6572 0.7105 8470TIP3 OH281983 7.858 4.387 13.237 -0.0661 0.1474 0.0789 8470TIP3 H181984 7.869 4.293 13.222 0.1903 0.3847 -1.3531 8470TIP3 H281985 7.934 4.426 13.194 -0.2834 1.0324 0.4861 8471TIP3 OH281986 5.039 9.840 9.776 0.5227 0.3249 0.7817 8471TIP3 H181987 5.128 9.860 9.747 0.0299 -0.8194 -1.7295 8471TIP3 H281988 5.046 9.835 9.872 3.3059 -0.3639 0.6258 8472TIP3 OH281989 11.454 0.273 10.851 0.0741 0.0303 -0.7665 8472TIP3 H181990 11.383 0.337 10.858 0.1914 0.0631 0.2230 8472TIP3 H281991 11.489 0.265 10.940 1.4781 0.2036 -1.2704 8473TIP3 OH281992 7.090 7.211 1.432 0.3380 -0.6819 -0.3427 8473TIP3 H181993 7.177 7.186 1.401 0.4497 -1.4613 0.5381 8473TIP3 H281994 7.034 7.202 1.355 1.0204 -0.1885 -0.9166 8474TIP3 OH281995 5.217 2.455 11.693 -0.0593 0.2112 0.2210 8474TIP3 H181996 5.303 2.481 11.726 0.3822 0.1382 -0.8348 8474TIP3 H281997 5.233 2.431 11.601 -0.9102 -1.3735 0.4618 8475TIP3 OH281998 10.521 8.395 10.443 -0.1294 0.2133 0.7577 8475TIP3 H181999 10.540 8.323 10.502 0.2992 1.0835 1.7062 8475TIP3 H282000 10.433 8.423 10.466 0.2284 0.8837 1.3614 8476TIP3 OH282001 3.182 2.249 8.540 -0.0685 0.2518 0.1302 8476TIP3 H182002 3.170 2.343 8.527 1.7426 0.6010 0.6566 8476TIP3 H282003 3.276 2.236 8.527 -0.4097 -1.6272 -0.7117 8477TIP3 OH282004 11.274 4.102 8.912 -0.6055 -0.6239 0.2646 8477TIP3 H182005 11.196 4.066 8.953 -0.9835 -0.8009 -0.5882 8477TIP3 H282006 11.346 4.047 8.944 -0.7918 -0.3025 1.2456 8478TIP3 OH282007 8.330 9.514 10.692 0.5688 -0.4437 0.4880 8478TIP3 H182008 8.342 9.564 10.773 0.5959 0.0289 0.1999 8478TIP3 H282009 8.331 9.423 10.719 1.8507 -0.3317 0.8504 8479TIP3 OH282010 9.185 5.215 0.781 0.5965 0.1445 0.3177 8479TIP3 H182011 9.139 5.132 0.786 0.6338 0.1582 1.0520 8479TIP3 H282012 9.119 5.281 0.804 0.6442 0.2838 0.0539 8480TIP3 OH282013 1.651 11.169 9.193 0.0477 -0.2456 0.3925 8480TIP3 H182014 1.625 11.077 9.198 -1.3865 0.0693 -0.7126 8480TIP3 H282015 1.587 11.209 9.134 0.6408 1.4695 0.8572 8481TIP3 OH282016 2.193 3.170 9.463 -1.0165 -0.0856 -0.2234 8481TIP3 H182017 2.199 3.125 9.379 -0.3772 -0.1357 -0.1526 8481TIP3 H282018 2.237 3.111 9.525 1.7355 1.5589 -0.4889 8482TIP3 OH282019 9.607 9.214 8.924 -0.2493 -0.8048 -0.4368 8482TIP3 H182020 9.680 9.159 8.955 2.0026 0.9123 -2.3370 8482TIP3 H282021 9.565 9.162 8.856 0.1655 -1.2206 -0.3804 8483TIP3 OH282022 3.993 4.139 2.692 -0.2113 0.7236 -0.2942 8483TIP3 H182023 3.979 4.044 2.694 0.5610 0.6039 0.0262 8483TIP3 H282024 3.995 4.161 2.599 -0.5665 0.4570 -0.3685 8484TIP3 OH282025 11.083 9.657 10.816 0.8065 0.2855 0.2476 8484TIP3 H182026 10.994 9.660 10.851 1.0839 -0.2340 1.0136 8484TIP3 H282027 11.116 9.746 10.826 -0.0514 0.8199 -1.2240 8485TIP3 OH282028 2.449 6.992 0.447 -0.3631 0.0571 -0.5306 8485TIP3 H182029 2.434 6.949 0.531 -0.4984 -0.8408 -0.9983 8485TIP3 H282030 2.394 7.070 0.450 0.4245 0.5898 0.6117 8486TIP3 OH282031 11.600 5.106 3.179 -0.7353 0.2113 -0.3788 8486TIP3 H182032 11.670 5.171 3.186 -0.9246 0.4551 -0.7072 8486TIP3 H282033 11.533 5.137 3.239 -0.1653 -0.5463 0.6717 8487TIP3 OH282034 3.871 5.483 4.909 1.0427 0.0475 -0.0704 8487TIP3 H182035 3.840 5.428 4.981 -0.4329 -0.7426 -1.2559 8487TIP3 H282036 3.848 5.572 4.935 0.8126 -0.1894 0.5710 8488TIP3 OH282037 0.147 4.094 9.668 -0.4125 -0.5925 0.1864 8488TIP3 H182038 0.071 4.132 9.712 0.3390 1.4843 -0.2185 8488TIP3 H282039 0.199 4.056 9.739 -1.3968 -1.3016 0.5567 8489TIP3 OH282040 4.765 4.781 11.425 0.6629 -0.1702 -0.8752 8489TIP3 H182041 4.728 4.771 11.338 0.6055 -1.6896 -0.6992 8489TIP3 H282042 4.845 4.729 11.423 1.4397 0.9755 -0.4580 8490TIP3 OH282043 8.506 1.893 12.101 0.9640 0.3097 -0.2331 8490TIP3 H182044 8.538 1.822 12.046 0.1216 0.5511 -1.0816 8490TIP3 H282045 8.444 1.940 12.044 3.0765 3.0554 -0.4779 8491TIP3 OH282046 0.752 8.996 12.910 0.0005 -0.7742 -1.1954 8491TIP3 H182047 0.836 8.990 12.956 0.3880 -0.9984 -1.9126 8491TIP3 H282048 0.704 9.064 12.957 -0.1137 -1.8174 0.2992 8492TIP3 OH282049 3.145 6.906 10.246 -0.5115 -0.5196 0.9716 8492TIP3 H182050 3.194 6.936 10.323 -0.3163 -2.0211 1.4584 8492TIP3 H282051 3.210 6.866 10.189 -0.4298 1.7309 -0.6498 8493TIP3 OH282052 7.617 10.095 12.721 1.0065 0.2643 0.1584 8493TIP3 H182053 7.679 10.023 12.711 -0.1538 -1.1077 2.1134 8493TIP3 H282054 7.649 10.143 12.797 -0.3297 -0.5225 1.2513 8494TIP3 OH282055 3.141 5.610 10.795 0.3738 -0.1699 0.2915 8494TIP3 H182056 3.213 5.617 10.858 1.8796 2.3685 -1.5032 8494TIP3 H282057 3.108 5.700 10.786 -1.6386 -0.9254 -0.5260 8495TIP3 OH282058 8.934 10.598 9.880 0.0240 -0.0127 -0.7981 8495TIP3 H182059 8.895 10.632 9.800 -0.9075 -0.0594 -0.3857 8495TIP3 H282060 8.877 10.631 9.950 -0.0453 -1.1724 -0.2717 8496TIP3 OH282061 10.993 10.313 3.419 -0.4814 0.3322 -0.0617 8496TIP3 H182062 10.915 10.367 3.411 -0.0193 0.9166 -0.7106 8496TIP3 H282063 10.999 10.268 3.334 -0.7825 -0.6419 0.4176 8497TIP3 OH282064 3.528 0.847 13.101 0.2098 -0.2747 0.0243 8497TIP3 H182065 3.472 0.818 13.029 -3.0446 0.5600 1.9958 8497TIP3 H282066 3.541 0.941 13.084 -0.5327 -0.0844 0.4626 8498TIP3 OH282067 1.697 7.702 10.917 -0.2995 -0.1578 0.2043 8498TIP3 H182068 1.685 7.735 10.828 0.4897 -0.8838 -0.1818 8498TIP3 H282069 1.690 7.780 10.972 -0.0586 0.4131 -0.5556 8499TIP3 OH282070 9.311 7.744 8.901 0.2609 0.3822 0.4445 8499TIP3 H182071 9.379 7.712 8.841 0.3085 0.3864 0.4961 8499TIP3 H282072 9.354 7.812 8.952 -0.0446 1.0325 -0.1602 8500TIP3 OH282073 2.989 11.135 11.464 0.3888 0.7494 0.2369 8500TIP3 H182074 3.068 11.120 11.515 0.4446 0.4020 0.0541 8500TIP3 H282075 2.998 11.077 11.388 -0.2816 0.3217 0.4737 8501TIP3 OH282076 9.576 6.589 11.907 0.3565 0.2715 -0.2142 8501TIP3 H182077 9.542 6.547 11.829 0.1072 0.3471 -0.1458 8501TIP3 H282078 9.644 6.649 11.875 2.9244 -2.3729 -0.0795 8502TIP3 OH282079 7.316 4.648 2.783 -0.3834 -0.0192 -0.1523 8502TIP3 H182080 7.258 4.614 2.851 1.6140 -0.0739 1.6290 8502TIP3 H282081 7.286 4.738 2.768 -0.2689 0.3474 1.5862 8503TIP3 OH282082 1.149 0.068 9.495 0.5362 0.3304 -0.3466 8503TIP3 H182083 1.142 -0.013 9.443 0.5328 0.3378 -0.3573 8503TIP3 H282084 1.237 0.101 9.474 2.2216 -1.7713 2.6674 8504TIP3 OH282085 4.777 2.237 11.977 -0.0381 -0.3460 0.2312 8504TIP3 H182086 4.685 2.257 11.989 -0.1798 0.2893 -1.5581 8504TIP3 H282087 4.787 2.224 11.882 1.9059 0.7361 0.2262 8505TIP3 OH282088 4.508 3.557 0.877 0.2228 0.5755 -0.7437 8505TIP3 H182089 4.508 3.462 0.866 -1.0713 0.5510 -0.6320 8505TIP3 H282090 4.416 3.583 0.869 0.0309 1.4200 2.4736 8506TIP3 OH282091 9.577 10.470 8.105 0.0327 -0.4999 0.2451 8506TIP3 H182092 9.490 10.481 8.145 -0.5461 1.0111 -1.2961 8506TIP3 H282093 9.584 10.376 8.089 -0.7611 -0.8110 1.5763 8507TIP3 OH282094 6.846 1.402 1.978 0.2914 0.6644 -0.6090 8507TIP3 H182095 6.805 1.358 2.052 2.0179 2.1022 1.3174 8507TIP3 H282096 6.940 1.387 1.990 0.7442 2.5071 -1.4218 8508TIP3 OH282097 7.317 9.801 2.351 0.5804 -0.0607 -0.5691 8508TIP3 H182098 7.286 9.711 2.348 0.3675 0.0177 -2.7557 8508TIP3 H282099 7.373 9.810 2.273 1.8736 1.2672 0.4483 8509TIP3 OH282100 1.562 1.518 11.070 -0.2374 -0.7380 -0.0289 8509TIP3 H182101 1.518 1.585 11.124 0.6674 0.1186 -0.3200 8509TIP3 H282102 1.578 1.562 10.987 2.3902 -0.5025 0.4980 8510TIP3 OH282103 7.931 9.125 9.350 0.7860 0.2505 0.8977 8510TIP3 H182104 7.965 9.170 9.426 1.3356 2.1129 -0.3863 8510TIP3 H282105 7.993 9.054 9.334 0.9186 0.1334 1.8805 8511TIP3 OH282106 7.067 3.348 9.316 -0.0890 -0.0722 -0.2567 8511TIP3 H182107 6.994 3.398 9.353 0.5050 -0.3360 1.3133 8511TIP3 H282108 7.084 3.391 9.232 -1.2121 0.7904 -0.0688 8512TIP3 OH282109 5.110 0.439 12.443 0.4856 -0.5433 0.2856 8512TIP3 H182110 5.123 0.446 12.349 -2.0759 -2.3814 -0.3019 8512TIP3 H282111 5.106 0.345 12.460 -0.1822 -0.2362 2.0623 8513TIP3 OH282112 11.311 9.097 9.660 0.3241 0.1949 0.2245 8513TIP3 H182113 11.296 9.028 9.597 0.8610 0.4372 -0.1816 8513TIP3 H282114 11.407 9.103 9.667 0.2750 0.3422 0.8645 8514TIP3 OH282115 8.358 4.771 13.393 0.3605 -0.3588 -0.5825 8514TIP3 H182116 8.295 4.727 13.450 0.7092 1.3099 1.2130 8514TIP3 H282117 8.437 4.717 13.397 -0.4638 -1.7044 -1.7198 8515TIP3 OH282118 1.773 10.704 3.082 0.2088 0.2180 -0.2605 8515TIP3 H182119 1.766 10.784 3.030 -2.1756 1.6432 2.0270 8515TIP3 H282120 1.850 10.718 3.137 -1.0610 1.7107 1.2213 8516TIP3 OH282121 0.656 10.043 12.782 -0.2204 -0.0615 0.6138 8516TIP3 H182122 0.698 10.013 12.863 0.3188 -0.6400 0.1352 8516TIP3 H282123 0.655 9.965 12.726 -0.1439 0.4482 -0.1122 8517TIP3 OH282124 2.987 0.378 8.363 -0.6546 0.4113 0.1908 8517TIP3 H182125 2.954 0.466 8.379 -0.8919 0.2932 0.3645 8517TIP3 H282126 2.924 0.340 8.301 -0.8008 0.2144 0.4556 8518TIP3 OH282127 8.739 0.225 9.860 0.0985 -0.0842 0.4926 8518TIP3 H182128 8.770 0.278 9.787 -2.4281 0.2498 -0.4229 8518TIP3 H282129 8.767 0.136 9.838 -0.6042 0.0158 -0.8951 8519TIP3 OH282130 3.372 8.596 13.139 -0.0904 -0.1410 -0.4895 8519TIP3 H182131 3.297 8.654 13.126 -1.2022 -1.8267 -2.0302 8519TIP3 H282132 3.338 8.523 13.190 1.0573 0.0318 0.5960 8520TIP3 OH282133 10.731 10.075 12.684 -0.0303 0.2915 -0.5547 8520TIP3 H182134 10.649 10.110 12.718 -0.2054 -1.4787 1.0039 8520TIP3 H282135 10.714 9.981 12.671 1.9065 -0.2798 0.5373 8521TIP3 OH282136 11.023 5.258 9.194 0.2199 0.0730 0.0781 8521TIP3 H182137 11.046 5.227 9.107 1.2765 1.4694 -0.1787 8521TIP3 H282138 10.937 5.299 9.184 0.1018 -0.2296 -0.1754 8522TIP3 OH282139 10.785 10.770 10.027 -0.2033 -0.3169 0.0519 8522TIP3 H182140 10.736 10.692 10.003 0.9749 -0.8929 -0.5696 8522TIP3 H282141 10.729 10.816 10.090 -2.3981 0.0444 -2.0225 8523TIP3 OH282142 7.662 8.186 11.583 -0.1120 0.2881 -0.5427 8523TIP3 H182143 7.689 8.268 11.624 0.7352 0.4141 -1.3175 8523TIP3 H282144 7.604 8.145 11.647 1.3718 0.3519 0.9240 8524TIP3 OH282145 7.722 7.226 10.410 0.8013 0.1618 -0.1949 8524TIP3 H182146 7.725 7.137 10.444 -0.8088 -0.2656 -1.0562 8524TIP3 H282147 7.805 7.237 10.364 0.5874 -1.3215 -1.0047 8525TIP3 OH282148 4.410 2.176 12.237 0.5802 -0.5755 -0.0863 8525TIP3 H182149 4.340 2.113 12.256 0.8910 -1.3093 -1.3070 8525TIP3 H282150 4.486 2.143 12.284 0.2763 -0.0948 0.7655 8526TIP3 OH282151 2.896 11.007 10.664 0.0165 -0.4098 0.0786 8526TIP3 H182152 2.933 11.072 10.605 -2.1312 1.8044 0.9542 8526TIP3 H282153 2.951 11.011 10.742 -1.0389 1.7257 0.7906 8527TIP3 OH282154 11.269 3.710 11.876 -0.3349 -0.3012 -0.2121 8527TIP3 H182155 11.227 3.732 11.793 -0.7821 0.1325 0.1250 8527TIP3 H282156 11.197 3.700 11.938 -0.2024 -3.0894 -0.3890 8528TIP3 OH282157 7.312 9.609 2.027 -0.1354 -0.1662 0.1368 8528TIP3 H182158 7.338 9.537 1.970 -1.9166 -0.8023 0.0730 8528TIP3 H282159 7.292 9.567 2.111 -0.1307 0.4037 0.4274 8529TIP3 OH282160 6.873 8.867 12.606 0.1028 -0.1837 -0.5477 8529TIP3 H182161 6.835 8.884 12.520 1.6973 -2.4285 -1.7796 8529TIP3 H282162 6.949 8.925 12.611 0.1240 -0.1988 -0.7046 8530TIP3 OH282163 4.913 11.446 12.312 0.2121 -0.3767 0.9305 8530TIP3 H182164 4.894 11.536 12.286 1.2097 -0.3010 0.3747 8530TIP3 H282165 4.950 11.406 12.233 -0.6396 -1.4097 1.0440 8531TIP3 OH282166 7.225 4.720 8.783 0.5826 -0.5842 0.5024 8531TIP3 H182167 7.290 4.735 8.852 -1.0153 0.0464 1.9369 8531TIP3 H282168 7.192 4.808 8.762 -0.2930 -0.9450 0.3145 8532TIP3 OH282169 0.720 9.222 1.355 -0.2706 0.2267 -0.3185 8532TIP3 H182170 0.764 9.229 1.439 -1.7398 0.8041 0.4400 8532TIP3 H282171 0.765 9.285 1.298 -0.9875 1.8467 0.8435 8533TIP3 OH282172 3.220 7.203 11.050 -0.2812 0.3195 0.1378 8533TIP3 H182173 3.279 7.279 11.047 0.0400 0.0518 -1.3389 8533TIP3 H282174 3.145 7.229 10.998 -0.9624 0.2307 1.0568 8534TIP3 OH282175 10.719 3.750 12.065 0.2589 -0.4638 0.2273 8534TIP3 H182176 10.765 3.806 12.003 -1.0481 2.6437 1.8245 8534TIP3 H282177 10.656 3.702 12.013 -0.0080 1.1689 -1.0247 8535TIP3 OH282178 2.496 4.910 11.878 0.0292 0.2529 -0.1078 8535TIP3 H182179 2.433 4.980 11.895 -1.3206 -1.0308 0.4626 8535TIP3 H282180 2.442 4.831 11.869 1.3952 -0.5694 -1.8163 8536TIP3 OH282181 9.473 1.684 3.182 0.1280 -0.3469 0.0546 8536TIP3 H182182 9.412 1.756 3.196 -0.5446 -0.1524 -3.0782 8536TIP3 H282183 9.430 1.608 3.221 0.3671 0.6818 2.4722 8537TIP3 OH282184 5.232 10.216 0.396 -0.1669 0.1478 0.0322 8537TIP3 H182185 5.270 10.129 0.395 -1.3307 -0.4030 1.1030 8537TIP3 H282186 5.306 10.275 0.381 0.5095 -1.0258 -1.6446 8538TIP3 OH282187 3.801 5.295 11.986 -0.1043 -0.2223 -0.2255 8538TIP3 H182188 3.887 5.330 12.005 -0.3163 0.2547 -0.1358 8538TIP3 H282189 3.814 5.200 11.984 0.5641 -0.1248 -0.9361 8539TIP3 OH282190 4.174 10.407 10.730 0.4811 0.3433 0.6144 8539TIP3 H182191 4.181 10.333 10.790 -2.0028 0.4082 1.0755 8539TIP3 H282192 4.211 10.374 10.648 -1.0645 -1.6394 0.6381 8540TIP3 OH282193 6.893 2.453 10.696 -0.1112 -0.1726 -0.0403 8540TIP3 H182194 6.984 2.454 10.725 -0.1496 0.0566 0.0726 8540TIP3 H282195 6.876 2.362 10.674 0.3478 -0.1106 -0.6894 8541TIP3 OH282196 1.474 10.927 -0.029 0.2207 0.0021 0.1150 8541TIP3 H182197 1.523 10.942 0.052 -0.3050 0.9129 0.2874 8541TIP3 H282198 1.382 10.929 -0.001 -0.3746 5.4778 -1.0479 8542TIP3 OH282199 6.771 1.404 1.704 0.1917 0.0541 -0.3202 8542TIP3 H182200 6.831 1.403 1.779 -2.0513 -3.0204 1.6972 8542TIP3 H282201 6.815 1.352 1.637 0.9665 0.2742 0.0075 8543TIP3 OH282202 5.069 5.717 11.210 0.6114 -0.0909 -0.3643 8543TIP3 H182203 5.147 5.664 11.201 1.4030 1.1993 -1.6932 8543TIP3 H282204 5.005 5.676 11.151 0.7686 -0.3164 -0.3783 8544TIP3 OH282205 5.196 4.833 13.563 0.0035 -0.1344 0.0819 8544TIP3 H182206 5.259 4.905 13.564 -1.7117 1.5984 3.7917 8544TIP3 H282207 5.248 4.756 13.586 1.4817 0.3039 -1.5954 8545TIP3 OH282208 2.910 11.210 3.907 -0.3400 -0.4553 0.0957 8545TIP3 H182209 2.828 11.252 3.931 -0.8148 -2.0221 1.4381 8545TIP3 H282210 2.975 11.245 3.969 -0.5768 -1.1016 0.7270 8546TIP3 OH282211 4.143 7.093 4.183 -0.4700 0.2097 -0.1544 8546TIP3 H182212 4.063 7.112 4.232 -0.1143 -0.6422 0.7940 8546TIP3 H282213 4.213 7.131 4.235 -0.3786 2.8760 -2.0526 8547TIP3 OH282214 5.888 10.077 12.174 -0.0134 -0.0494 -0.3314 8547TIP3 H182215 5.833 10.137 12.225 -0.2779 -1.5704 1.2872 8547TIP3 H282216 5.880 10.107 12.084 -1.8163 1.0504 0.1501 8548TIP3 OH282217 1.228 11.007 10.534 -0.2542 0.3181 0.7475 8548TIP3 H182218 1.302 10.950 10.511 1.0861 2.0250 0.6538 8548TIP3 H282219 1.192 11.034 10.450 -0.0818 0.6021 0.7628 8549TIP3 OH282220 7.638 8.599 2.685 0.4238 0.7948 -0.6161 8549TIP3 H182221 7.598 8.584 2.599 -1.6935 3.1650 -0.1765 8549TIP3 H282222 7.603 8.684 2.713 1.9203 0.6193 2.1188 8550TIP3 OH282223 3.823 0.158 3.960 -0.0275 -0.1785 0.6360 8550TIP3 H182224 3.826 0.112 4.044 -0.2196 -0.4291 0.5065 8550TIP3 H282225 3.837 0.250 3.982 -0.6221 -0.1713 1.0013 8551TIP3 OH282226 5.010 10.596 11.146 -0.0998 0.3785 0.2434 8551TIP3 H182227 5.099 10.613 11.114 -0.4101 -0.6616 -1.2712 8551TIP3 H282228 5.017 10.512 11.192 -0.2823 0.3640 0.2436 8552TIP3 OH282229 3.460 8.070 10.573 -0.0512 -0.4643 0.4376 8552TIP3 H182230 3.438 7.984 10.608 0.5358 -0.4700 0.8055 8552TIP3 H282231 3.555 8.075 10.579 0.1007 -0.5651 -1.4451 8553TIP3 OH282232 9.212 0.586 2.019 0.5571 0.0890 -0.3431 8553TIP3 H182233 9.210 0.682 2.024 -0.8119 0.0690 -0.0508 8553TIP3 H282234 9.233 0.567 1.928 -0.3739 0.6937 -0.6989 8554TIP3 OH282235 2.287 2.961 9.631 -0.4316 0.2835 -0.4889 8554TIP3 H182236 2.248 3.007 9.706 0.0276 0.0116 -0.0782 8554TIP3 H282237 2.256 2.870 9.641 1.6253 -0.3485 0.8139 8555TIP3 OH282238 3.329 5.708 11.550 0.1863 -0.5775 0.1235 8555TIP3 H182239 3.323 5.639 11.616 -1.8143 0.6540 1.3173 8555TIP3 H282240 3.276 5.779 11.585 0.3569 0.7218 -2.1079 8556TIP3 OH282241 10.103 8.964 13.105 -0.1910 -0.0819 -0.3836 8556TIP3 H182242 10.058 8.891 13.146 0.7708 0.7665 2.4945 8556TIP3 H282243 10.051 9.041 13.129 1.0772 0.5793 0.4168 8557TIP3 OH282244 0.051 8.368 12.783 0.2200 0.1914 -0.1089 8557TIP3 H182245 -0.000 8.288 12.793 2.5147 -1.2511 1.0925 8557TIP3 H282246 0.113 8.349 12.712 -0.3709 1.6143 -1.0551 8558TIP3 OH282247 2.405 11.029 2.057 -0.5037 -0.4692 -0.3297 8558TIP3 H182248 2.413 11.093 1.987 2.0924 0.0208 0.3032 8558TIP3 H282249 2.357 11.074 2.126 0.0897 0.3432 -0.4292 8559TIP3 OH282250 2.600 9.991 12.564 0.3734 0.5501 0.4126 8559TIP3 H182251 2.655 10.018 12.491 -1.5147 1.2341 -0.8294 8559TIP3 H282252 2.567 10.073 12.601 0.2286 0.1612 1.1670 8560TIP3 OH282253 6.900 7.547 0.900 -0.0476 -0.2725 -0.1064 8560TIP3 H182254 6.939 7.619 0.851 0.1401 -0.3383 -0.0548 8560TIP3 H282255 6.936 7.555 0.988 -0.1089 -0.3649 -0.0723 8561TIP3 OH282256 10.458 0.669 4.238 -0.1168 0.2887 0.5027 8561TIP3 H182257 10.460 0.614 4.316 1.3314 0.1003 0.3753 8561TIP3 H282258 10.412 0.748 4.265 -0.0639 0.0241 1.4058 8562TIP3 OH282259 8.138 2.582 0.975 -0.2388 -0.6361 -0.3490 8562TIP3 H182260 8.064 2.589 0.914 -1.0595 -1.4706 0.5218 8562TIP3 H282261 8.139 2.490 1.001 0.5636 -0.4421 0.3387 8563TIP3 OH282262 10.023 6.514 11.904 0.3685 -0.1841 -0.9169 8563TIP3 H182263 10.062 6.435 11.867 1.6183 0.4835 -1.0840 8563TIP3 H282264 10.098 6.564 11.936 -0.5472 0.0288 1.0214 8564TIP3 OH282265 5.829 10.229 2.364 -0.0571 -0.3967 -0.2968 8564TIP3 H182266 5.879 10.258 2.441 0.0919 0.8157 -0.8345 8564TIP3 H282267 5.826 10.133 2.372 0.0512 -0.2994 1.1568 8565TIP3 OH282268 3.860 6.467 10.783 -0.7175 0.3727 -0.1853 8565TIP3 H182269 3.769 6.497 10.774 -1.4285 -1.5798 -0.0231 8565TIP3 H282270 3.890 6.508 10.864 -1.9033 0.0607 0.4428 8566TIP3 OH282271 5.844 1.040 10.606 -0.0403 -0.2240 -0.0777 8566TIP3 H182272 5.767 1.086 10.638 0.0956 0.7586 -1.1035 8566TIP3 H282273 5.842 1.054 10.511 -0.0553 -2.4234 -0.4634 8567TIP3 OH282274 0.072 2.164 11.916 -0.4410 0.9463 -0.1748 8567TIP3 H182275 0.073 2.243 11.971 -0.5916 -0.3246 1.7297 8567TIP3 H282276 0.144 2.110 11.948 -1.6475 -0.6247 0.0119 8568TIP3 OH282277 10.504 8.767 12.686 0.3554 0.1605 -0.0993 8568TIP3 H182278 10.570 8.806 12.630 0.1685 -0.1640 -0.5480 8568TIP3 H282279 10.428 8.753 12.629 0.1174 -0.0501 0.2584 8569TIP3 OH282280 7.728 8.631 10.684 -0.0300 -0.6374 0.0145 8569TIP3 H182281 7.721 8.715 10.639 -0.9165 0.1593 1.5179 8569TIP3 H282282 7.798 8.644 10.748 1.2348 -1.7546 -1.0851 8570TIP3 OH282283 7.358 0.724 1.934 0.2177 -0.4622 -0.0846 8570TIP3 H182284 7.427 0.787 1.915 0.7219 -0.9333 0.1645 8570TIP3 H282285 7.277 0.776 1.932 0.3014 -0.3002 -2.6354 8571TIP3 OH282286 3.015 0.858 13.340 -0.8651 0.3201 0.5208 8571TIP3 H182287 3.011 0.928 13.275 -1.4270 0.7919 1.0426 8571TIP3 H282288 3.084 0.799 13.309 0.7903 1.9504 0.9118 8572TIP3 OH282289 0.605 0.090 10.528 -0.9000 0.0195 -0.0727 8572TIP3 H182290 0.586 -0.002 10.511 0.2296 -0.8871 2.9349 8572TIP3 H282291 0.666 0.115 10.458 0.8383 -2.3299 0.4804 8573TIP3 OH282292 1.148 2.843 0.076 0.1672 -0.5555 -0.0809 8573TIP3 H182293 1.178 2.843 0.167 0.0886 0.1967 -0.0524 8573TIP3 H282294 1.226 2.824 0.025 1.7841 4.9167 -0.3115 8574TIP3 OH282295 3.126 3.849 10.582 -0.4834 -0.3298 -0.6606 8574TIP3 H182296 3.166 3.916 10.526 0.5483 -0.6475 -0.3228 8574TIP3 H282297 3.109 3.894 10.664 1.7134 -0.8317 0.1433 8575TIP3 OH282298 11.429 10.833 13.297 0.1181 0.2593 0.4297 8575TIP3 H182299 11.460 10.914 13.337 0.6149 0.7614 -0.8846 8575TIP3 H282300 11.499 10.770 13.314 1.1884 0.9594 -1.1416 8576TIP3 OH282301 7.808 10.084 11.840 -0.3310 0.5633 0.1213 8576TIP3 H182302 7.898 10.081 11.870 -0.4797 -0.5165 0.4865 8576TIP3 H282303 7.756 10.054 11.915 -1.0098 1.2497 -0.0517 8577TIP3 OH282304 11.395 1.055 12.372 0.4618 -0.0988 0.0636 8577TIP3 H182305 11.469 1.012 12.328 0.6978 0.7311 -0.3816 8577TIP3 H282306 11.376 1.131 12.317 0.3820 0.6457 1.0962 8578TIP3 OH282307 6.679 4.167 3.871 -0.1686 -0.1429 -0.0440 8578TIP3 H182308 6.745 4.224 3.909 -0.3082 0.3212 -0.4835 8578TIP3 H282309 6.604 4.175 3.930 0.9239 -2.5080 1.8008 8579TIP3 OH282310 6.101 4.482 11.004 -0.2562 -0.5190 -0.3778 8579TIP3 H182311 6.152 4.563 11.007 -0.0239 -0.6722 -0.0167 8579TIP3 H282312 6.105 4.449 11.094 -0.6962 -0.7168 -0.4313 8580TIP3 OH282313 1.835 11.063 13.111 0.1127 -0.1817 -0.6932 8580TIP3 H182314 1.854 11.095 13.199 2.3224 -0.9294 -0.8307 8580TIP3 H282315 1.763 11.118 13.080 -0.2429 0.5517 1.2986 8581TIP3 OH282316 2.876 10.389 9.273 0.0909 0.0126 0.4722 8581TIP3 H182317 2.936 10.463 9.269 -0.8272 0.7312 -0.2784 8581TIP3 H282318 2.837 10.394 9.360 -2.6756 2.6478 -0.7474 8582TIP3 OH282319 10.227 0.620 11.316 0.2191 -0.4207 -0.0634 8582TIP3 H182320 10.323 0.618 11.321 0.2528 -0.0533 -0.4746 8582TIP3 H282321 10.204 0.541 11.267 0.2283 -1.1626 1.1089 8583TIP3 OH282322 4.410 11.472 9.739 -0.3252 0.2046 -0.5159 8583TIP3 H182323 4.404 11.392 9.686 0.4425 1.0058 -1.8679 8583TIP3 H282324 4.488 11.517 9.706 0.8674 0.2153 2.0991 8584TIP3 OH282325 2.382 6.897 9.602 0.2827 0.0983 0.0681 8584TIP3 H182326 2.409 6.984 9.630 0.3428 -0.3640 1.5470 8584TIP3 H282327 2.414 6.839 9.671 -0.7598 -0.9536 -0.2983 8585TIP3 OH282328 1.314 9.130 10.987 0.1975 -0.0761 -0.4437 8585TIP3 H182329 1.405 9.126 11.017 0.1462 0.7081 -0.1585 8585TIP3 H282330 1.296 9.224 10.978 -0.9949 -0.1623 0.7834 8586TIP3 OH282331 6.915 9.882 11.574 -0.1947 0.2162 -0.3964 8586TIP3 H182332 6.925 9.851 11.664 2.8992 -0.3913 -0.8324 8586TIP3 H282333 6.821 9.872 11.555 -1.5217 2.8141 3.5342 8587TIP3 OH282334 2.529 5.279 10.136 0.0092 -0.2194 0.2955 8587TIP3 H182335 2.621 5.302 10.150 0.0182 -1.4657 2.9848 8587TIP3 H282336 2.480 5.352 10.173 -0.0046 -0.9934 1.8932 8588TIP3 OH282337 11.501 2.332 13.030 -0.0835 -0.2567 0.1148 8588TIP3 H182338 11.442 2.388 12.979 -0.8075 -0.0672 1.1171 8588TIP3 H282339 11.585 2.337 12.985 -0.7074 -0.1230 -1.0613 8589TIP3 OH282340 11.254 8.771 9.217 0.0050 0.4251 -0.2410 8589TIP3 H182341 11.249 8.854 9.171 -1.6200 0.1610 -0.5868 8589TIP3 H282342 11.173 8.726 9.195 -0.1463 -0.3421 1.6770 8590TIP3 OH282343 6.133 0.835 11.427 0.6236 -0.1465 0.1859 8590TIP3 H182344 6.211 0.838 11.483 -0.3780 -0.7874 1.6892 8590TIP3 H282345 6.067 0.885 11.476 -0.2436 -0.5827 -0.5170 8591TIP3 OH282346 3.683 2.095 11.460 0.0478 0.4665 0.0181 8591TIP3 H182347 3.621 2.086 11.388 -0.6021 0.4412 0.5680 8591TIP3 H282348 3.744 2.023 11.448 -0.3676 0.1433 -0.2038 8592TIP3 OH282349 0.155 5.922 2.020 0.1720 -0.7011 -0.3395 8592TIP3 H182350 0.244 5.901 2.047 0.1825 -1.6898 -1.0991 8592TIP3 H282351 0.098 5.869 2.076 0.0123 0.4281 0.6049 8593TIP3 OH282352 10.376 1.836 12.824 -0.0016 0.0228 0.3140 8593TIP3 H182353 10.301 1.845 12.766 0.6447 0.1543 -0.5164 8593TIP3 H282354 10.417 1.754 12.797 0.7295 0.4604 0.0648 8594TIP3 OH282355 8.076 8.512 12.854 0.0959 0.0176 0.4821 8594TIP3 H182356 7.984 8.488 12.854 0.1528 -0.2327 1.2275 8594TIP3 H282357 8.115 8.464 12.781 -0.3796 0.2201 0.0909 8595TIP3 OH282358 10.776 0.621 10.813 0.9865 0.2412 0.2901 8595TIP3 H182359 10.691 0.583 10.836 0.8798 0.4931 0.3199 8595TIP3 H282360 10.823 0.626 10.896 0.9561 0.2789 0.3052 8596TIP3 OH282361 0.697 0.479 8.953 -0.0903 -0.0694 -0.3478 8596TIP3 H182362 0.682 0.469 8.858 2.0019 0.2357 -0.7556 8596TIP3 H282363 0.744 0.562 8.961 2.4567 -1.4880 0.5904 8597TIP3 OH282364 2.568 1.823 9.819 0.5743 -0.0446 -0.0725 8597TIP3 H182365 2.644 1.783 9.775 -0.6167 -0.2525 -2.0656 8597TIP3 H282366 2.561 1.777 9.902 1.4439 -1.4388 -0.7267 8598TIP3 OH282367 0.517 1.671 9.162 -0.0175 -0.2909 0.4759 8598TIP3 H182368 0.549 1.661 9.072 3.3698 0.2890 1.5126 8598TIP3 H282369 0.422 1.659 9.154 -0.0991 1.4745 -3.4381 8599TIP3 OH282370 4.367 2.620 8.727 0.2921 0.0034 0.4251 8599TIP3 H182371 4.369 2.658 8.639 -0.4938 0.8399 0.7574 8599TIP3 H282372 4.308 2.545 8.719 -2.2854 1.8518 0.8722 8600TIP3 OH282373 9.518 0.286 10.500 0.1881 0.1676 -0.3676 8600TIP3 H182374 9.612 0.308 10.502 0.0211 0.8647 1.2940 8600TIP3 H282375 9.474 0.371 10.506 -0.5620 -0.1991 -0.5962 8601TIP3 OH282376 2.285 4.043 11.853 -0.5247 0.4739 0.0214 8601TIP3 H182377 2.243 4.018 11.935 0.6084 -1.8273 -0.0294 8601TIP3 H282378 2.364 4.090 11.880 0.5939 -1.5074 0.3564 8602TIP3 OH282379 4.454 1.391 11.152 0.5829 -0.3354 0.5747 8602TIP3 H182380 4.476 1.442 11.075 -0.2809 -1.1145 -0.2193 8602TIP3 H282381 4.481 1.301 11.130 -1.9292 -1.0468 0.1391 8603TIP3 OH282382 3.242 4.540 3.347 -0.0001 0.0251 -0.3142 8603TIP3 H182383 3.173 4.587 3.300 0.5073 0.4323 -0.6584 8603TIP3 H282384 3.223 4.557 3.440 -1.8735 -1.9897 -0.2285 8604TIP3 OH282385 2.992 4.385 13.319 0.2802 -0.4453 0.1412 8604TIP3 H182386 3.015 4.330 13.394 -1.0601 -2.3394 -0.7439 8604TIP3 H282387 3.017 4.473 13.345 2.1932 -1.4058 1.7954 8605TIP3 OH282388 7.772 5.487 0.495 -0.1360 -0.1729 0.0510 8605TIP3 H182389 7.841 5.441 0.447 0.1776 -0.3182 0.6319 8605TIP3 H282390 7.775 5.576 0.461 -0.0368 -0.3214 -0.3306 8606TIP3 OH282391 5.614 10.831 2.043 -0.0619 0.1620 0.0305 8606TIP3 H182392 5.526 10.856 2.072 0.5375 1.4611 0.8551 8606TIP3 H282393 5.655 10.796 2.122 0.5211 0.6449 -0.0530 8607TIP3 OH282394 10.443 10.636 11.307 0.0834 -1.0174 0.3315 8607TIP3 H182395 10.427 10.727 11.333 0.5634 -1.2413 1.4896 8607TIP3 H282396 10.534 10.619 11.332 1.2535 -0.7357 -3.2462 8608TIP3 OH282397 6.729 11.083 12.211 0.2196 -0.2998 0.2059 8608TIP3 H182398 6.679 11.117 12.286 0.7241 3.0481 -0.8191 8608TIP3 H282399 6.807 11.139 12.207 0.3735 -0.5952 -2.6070 8609TIP3 OH282400 6.992 4.477 10.535 0.1285 0.3142 0.9871 8609TIP3 H182401 6.899 4.492 10.555 -0.1018 1.9439 -1.0025 8609TIP3 H282402 6.992 4.444 10.445 1.5125 1.7576 0.4115 8610TIP3 OH282403 1.154 8.636 8.624 -0.2338 0.2965 -0.0899 8610TIP3 H182404 1.216 8.678 8.566 0.3709 -0.2364 0.1603 8610TIP3 H282405 1.187 8.547 8.635 -1.1603 -0.0640 -0.1306 8611TIP3 OH282406 7.621 6.304 12.077 0.0816 -0.3626 -0.1538 8611TIP3 H182407 7.631 6.228 12.134 0.2036 0.1721 0.5505 8611TIP3 H282408 7.591 6.374 12.135 -0.0585 0.1189 -0.7973 8612TIP3 OH282409 1.819 1.822 0.062 -0.3477 0.1707 0.3599 8612TIP3 H182410 1.784 1.910 0.076 -1.2220 -0.3225 1.3683 8612TIP3 H282411 1.750 1.776 0.015 -0.8759 -0.6581 1.9058 8613TIP3 OH282412 9.181 11.222 0.392 -0.1243 -0.0718 0.3283 8613TIP3 H182413 9.190 11.237 0.298 2.6682 0.3380 0.5591 8613TIP3 H282414 9.177 11.127 0.401 1.2794 -0.1960 -0.1499 8614TIP3 OH282415 1.582 10.139 8.574 -0.0145 0.5767 -0.1422 8614TIP3 H182416 1.554 10.051 8.601 -1.6250 0.5886 -1.5909 8614TIP3 H282417 1.676 10.141 8.593 -0.1126 -1.1183 0.7648 8615TIP3 OH282418 7.359 10.666 11.271 -0.2460 0.0483 0.3825 8615TIP3 H182419 7.453 10.667 11.291 -0.1571 -0.0795 -0.0228 8615TIP3 H282420 7.333 10.575 11.281 -0.3898 0.1295 0.7714 8616TIP3 OH282421 8.533 0.193 8.658 -0.3786 0.0782 0.6649 8616TIP3 H182422 8.583 0.274 8.645 -0.9452 0.7816 2.4780 8616TIP3 H282423 8.570 0.131 8.595 -0.4442 1.9429 -1.3308 8617TIP3 OH282424 5.552 2.060 12.323 0.7666 0.3743 -0.3492 8617TIP3 H182425 5.613 2.080 12.252 1.1458 -2.7857 -1.0637 8617TIP3 H282426 5.468 2.044 12.279 1.0326 -1.7316 -0.2227 8618TIP3 OH282427 7.815 9.114 2.261 0.5860 -0.3611 0.2613 8618TIP3 H182428 7.802 9.047 2.194 -0.1459 0.8445 -0.8486 8618TIP3 H282429 7.899 9.154 2.240 0.6172 -0.3553 0.3975 8619TIP3 OH282430 6.896 11.120 9.406 -0.3460 0.1039 0.1148 8619TIP3 H182431 6.963 11.163 9.354 -0.1137 -2.0331 -1.4590 8619TIP3 H282432 6.939 11.043 9.443 -1.1887 0.2357 1.4348 8620TIP3 OH282433 1.571 3.433 13.306 0.2028 0.6999 -0.1655 8620TIP3 H182434 1.655 3.469 13.333 -0.1697 1.6000 -0.1660 8620TIP3 H282435 1.559 3.355 13.360 0.4450 1.2849 0.7600 8621TIP3 OH282436 1.697 1.007 12.715 -0.0419 -0.1227 -0.0950 8621TIP3 H182437 1.686 0.957 12.796 2.6214 2.8911 2.3669 8621TIP3 H282438 1.670 1.096 12.738 1.3354 0.9533 -2.3548 8622TIP3 OH282439 3.963 6.878 11.923 0.4780 -1.0301 0.6257 8622TIP3 H182440 3.885 6.822 11.927 0.0436 -0.5020 -0.2100 8622TIP3 H282441 4.036 6.817 11.924 0.0307 -1.5824 0.4833 8623TIP3 OH282442 6.806 4.328 2.572 -0.0524 0.1837 -0.1355 8623TIP3 H182443 6.857 4.325 2.653 0.4295 0.4451 -0.4247 8623TIP3 H282444 6.822 4.244 2.530 2.7342 1.3962 -1.7694 8624TIP3 OH282445 9.818 10.196 13.410 -0.1849 0.9563 -0.0038 8624TIP3 H182446 9.907 10.183 13.441 0.6511 1.2605 -2.1096 8624TIP3 H282447 9.803 10.123 13.350 -1.1654 1.1910 -0.0605 8625TIP3 OH282448 1.163 10.173 10.615 -0.0613 0.4015 -0.4013 8625TIP3 H182449 1.258 10.161 10.602 -0.0600 -0.1313 0.0701 8625TIP3 H282450 1.130 10.084 10.629 -0.5717 0.6283 -0.1733 8626TIP3 OH282451 7.452 4.006 9.116 -0.4243 -0.4727 -0.2039 8626TIP3 H182452 7.513 4.063 9.163 -0.5393 -0.8819 0.4592 8626TIP3 H282453 7.499 3.982 9.036 -0.4847 0.7573 -0.6221 8627TIP3 OH282454 0.867 1.742 8.925 0.1864 -0.2388 -0.0922 8627TIP3 H182455 0.844 1.665 8.873 1.0063 -0.1392 -0.6163 8627TIP3 H282456 0.834 1.816 8.874 0.2152 -0.1904 -0.0409 8628TIP3 OH282457 8.641 10.081 12.519 0.4712 0.6920 -0.2135 8628TIP3 H182458 8.624 10.024 12.445 -1.3759 2.1051 -0.9555 8628TIP3 H282459 8.555 10.094 12.560 1.1453 1.4764 1.0236 8629TIP3 OH282460 9.282 7.182 13.444 0.2425 0.4226 0.6155 8629TIP3 H182461 9.189 7.163 13.440 0.3017 0.3177 -0.4335 8629TIP3 H282462 9.287 7.270 13.482 -0.2261 0.0841 1.4961 8630TIP3 OH282463 10.721 2.330 0.926 -0.0694 0.1950 0.3110 8630TIP3 H182464 10.678 2.415 0.934 -2.3937 -1.0405 2.1720 8630TIP3 H282465 10.653 2.272 0.891 1.2962 -1.0425 -0.4012 8631TIP3 OH282466 5.224 11.212 4.102 -0.0103 0.6368 0.2752 8631TIP3 H182467 5.303 11.250 4.063 0.7250 0.5666 1.6309 8631TIP3 H282468 5.185 11.161 4.032 0.6806 1.3648 -0.6759 8632TIP3 OH282469 4.836 4.013 9.990 -0.0145 -0.6819 -0.1743 8632TIP3 H182470 4.838 4.005 10.085 -0.1371 -0.5650 -0.1620 8632TIP3 H282471 4.923 3.983 9.962 0.5020 0.5258 0.0704 8633TIP3 OH282472 4.849 1.909 11.147 0.0132 0.2271 0.0505 8633TIP3 H182473 4.881 1.991 11.109 1.3606 -0.2999 -0.0037 8633TIP3 H282474 4.791 1.937 11.218 1.5821 1.2660 0.9895 8634TIP3 OH282475 6.448 3.206 9.229 -0.3070 0.4310 -0.2172 8634TIP3 H182476 6.484 3.246 9.150 0.5907 0.0682 -0.0154 8634TIP3 H282477 6.523 3.199 9.288 -0.5763 -0.8982 0.0041 8635TIP3 OH282478 11.093 8.613 1.139 -0.2044 0.0698 0.3403 8635TIP3 H182479 11.037 8.540 1.163 1.0207 -0.9355 0.2239 8635TIP3 H282480 11.078 8.625 1.045 0.0035 -0.4088 0.2418 8636TIP3 OH282481 1.749 10.656 10.582 -0.7417 -0.0252 -0.0563 8636TIP3 H182482 1.816 10.588 10.573 -1.9317 -1.2535 -0.0028 8636TIP3 H282483 1.768 10.698 10.666 -0.5297 -0.9317 0.3571 8637TIP3 OH282484 11.075 2.027 12.463 0.5750 0.6609 -0.0559 8637TIP3 H182485 11.071 2.065 12.376 -2.9624 1.1200 0.1634 8637TIP3 H282486 10.989 1.987 12.476 1.9840 -2.0277 2.1357 8638TIP3 OH282487 11.304 6.360 2.081 0.1169 -0.2635 0.2056 8638TIP3 H182488 11.325 6.316 1.999 0.6075 0.7653 -0.2495 8638TIP3 H282489 11.308 6.292 2.148 0.0347 -1.0494 -0.5872 8639TIP3 OH282490 9.682 3.736 10.888 -0.1084 0.9404 -0.6115 8639TIP3 H182491 9.615 3.778 10.942 2.0955 2.0542 1.4046 8639TIP3 H282492 9.727 3.808 10.844 0.4728 0.2861 -1.1185 8640TIP3 OH282493 4.553 3.678 10.102 0.0333 0.6598 -0.5017 8640TIP3 H182494 4.522 3.597 10.143 1.2602 0.8733 0.9373 8640TIP3 H282495 4.474 3.731 10.093 -0.4876 0.0755 0.3849 8641TIP3 OH282496 11.004 4.729 9.118 0.0875 0.4118 -0.4271 8641TIP3 H182497 10.940 4.663 9.090 -1.0070 1.6466 -0.9955 8641TIP3 H282498 10.963 4.771 9.194 0.5168 0.7765 -0.3956 8642TIP3 OH282499 1.528 7.851 11.499 -0.2116 0.1959 -0.0625 8642TIP3 H182500 1.550 7.789 11.429 -2.1299 0.2273 -0.7584 8642TIP3 H282501 1.469 7.802 11.556 -1.0838 1.0868 -0.1692 8643TIP3 OH282502 9.542 5.844 8.326 0.1450 0.2845 0.1438 8643TIP3 H182503 9.561 5.938 8.334 -0.8460 0.6768 -1.5593 8643TIP3 H282504 9.579 5.820 8.241 -1.0694 -0.4642 -0.1941 8644TIP3 OH282505 3.551 2.983 3.899 -0.6528 0.3652 -0.3898 8644TIP3 H182506 3.476 3.007 3.846 -1.6929 0.0030 0.8712 8644TIP3 H282507 3.531 2.895 3.931 -0.4795 0.9021 1.2956 8645TIP3 OH282508 1.810 2.607 0.416 -0.1571 -0.1098 0.0970 8645TIP3 H182509 1.867 2.614 0.493 -0.8799 0.1616 0.6172 8645TIP3 H282510 1.810 2.514 0.394 -0.2181 -0.2404 0.6375 8646TIP3 OH282511 10.986 2.315 1.916 -0.2633 -0.1463 -0.1037 8646TIP3 H182512 10.932 2.293 1.840 0.1466 -0.1481 -0.3948 8646TIP3 H282513 11.033 2.395 1.890 -1.3032 0.7718 0.7287 8647TIP3 OH282514 0.395 4.730 9.164 0.2470 -0.0816 -0.4681 8647TIP3 H182515 0.327 4.742 9.097 1.7053 0.8326 -1.8489 8647TIP3 H282516 0.401 4.816 9.207 -1.1782 -0.8455 1.4277 8648TIP3 OH282517 2.969 5.752 0.202 0.7700 0.1126 -0.0175 8648TIP3 H182518 2.983 5.833 0.153 -0.4413 -0.2806 -1.0756 8648TIP3 H282519 2.944 5.688 0.135 0.2879 -0.7629 0.9772 8649TIP3 OH282520 9.148 3.484 -0.027 -0.0056 0.0552 0.8502 8649TIP3 H182521 9.149 3.431 0.053 0.2609 1.4916 1.8295 8649TIP3 H282522 9.066 3.532 -0.024 -1.1749 -1.6380 -1.0089 8650TIP3 OH282523 10.570 9.650 10.630 0.0853 -0.2425 0.0983 8650TIP3 H182524 10.573 9.647 10.534 -1.2435 -1.7287 0.0626 8650TIP3 H282525 10.633 9.718 10.654 0.5638 0.0434 -1.8159 8651TIP3 OH282526 11.620 11.189 4.526 -0.2451 0.2468 0.5235 8651TIP3 H182527 11.587 11.267 4.571 -1.3772 -0.8454 1.6459 8651TIP3 H282528 11.544 11.131 4.519 0.1465 -0.0958 -1.8573 8652TIP3 OH282529 1.357 10.154 3.238 -0.2407 0.2143 0.0941 8652TIP3 H182530 1.261 10.161 3.239 -0.2220 0.8683 -1.1055 8652TIP3 H282531 1.374 10.076 3.186 -0.1109 1.0835 -1.2178 8653TIP3 OH282532 9.930 8.390 13.189 -0.2311 -0.4901 -0.1634 8653TIP3 H182533 10.011 8.368 13.236 0.3558 0.6682 -0.5835 8653TIP3 H282534 9.873 8.428 13.256 -0.4668 -1.3854 0.1524 8654TIP3 OH282535 2.926 6.393 3.291 -0.7973 -0.1234 -0.5060 8654TIP3 H182536 2.973 6.432 3.217 1.2484 -0.8398 0.3523 8654TIP3 H282537 2.976 6.315 3.314 -0.7478 0.6221 2.2766 8655TIP3 OH282538 8.976 2.851 11.943 -0.3693 0.3045 -0.2569 8655TIP3 H182539 8.909 2.914 11.917 -1.3871 -1.0203 -0.9389 8655TIP3 H282540 9.042 2.904 11.988 -1.7273 1.6953 0.1971 8656TIP3 OH282541 0.232 1.447 2.070 -0.2699 -0.3151 -0.1468 8656TIP3 H182542 0.292 1.493 2.013 -0.4739 -1.0258 -0.9533 8656TIP3 H282543 0.168 1.513 2.097 -0.1158 0.0414 -0.6559 8657TIP3 OH282544 4.472 9.264 13.412 0.5538 0.2483 0.5426 8657TIP3 H182545 4.532 9.196 13.444 0.1209 -0.1391 0.5408 8657TIP3 H282546 4.514 9.298 13.333 0.1694 -0.9173 -0.1902 8658TIP3 OH282547 0.790 8.454 1.514 0.6867 -0.3982 -0.3697 8658TIP3 H182548 0.765 8.465 1.606 0.2461 -1.9451 -0.2832 8658TIP3 H282549 0.851 8.526 1.497 -0.2174 0.6685 0.7598 8659TIP3 OH282550 4.051 0.339 11.464 -0.4882 0.3494 0.2254 8659TIP3 H182551 3.981 0.395 11.430 -0.2548 0.4346 -0.1248 8659TIP3 H282552 4.045 0.259 11.412 -0.8482 0.0307 0.7568 8660TIP3 OH282553 2.241 1.803 0.099 0.0686 -0.6693 0.2868 8660TIP3 H182554 2.238 1.739 0.028 -0.1133 -0.2678 -0.0736 8660TIP3 H282555 2.194 1.879 0.065 -0.5647 -0.6888 1.0584 8661TIP3 OH282556 8.924 6.817 13.346 0.1620 0.4226 -0.1795 8661TIP3 H182557 8.976 6.887 13.386 -0.8959 1.4499 -0.5510 8661TIP3 H282558 8.846 6.810 13.401 0.5008 -0.8597 0.1650 8662TIP3 OH282559 7.833 8.705 11.141 0.0580 -0.5891 0.7089 8662TIP3 H182560 7.833 8.773 11.074 2.6895 -1.6132 -0.4367 8662TIP3 H282561 7.844 8.753 11.223 -1.5989 0.5505 0.3364 8663TIP3 OH282562 4.336 8.348 11.290 -0.0172 0.2869 0.3415 8663TIP3 H182563 4.363 8.307 11.208 0.8297 -0.9248 1.1959 8663TIP3 H282564 4.414 8.392 11.323 0.1362 -0.6127 1.2737 8664TIP3 OH282565 4.649 6.652 11.839 -0.3109 -0.3024 0.0290 8664TIP3 H182566 4.694 6.633 11.922 0.8765 -0.4353 -0.6150 8664TIP3 H282567 4.631 6.566 11.801 -1.7712 -0.2712 0.5950 8665TIP3 OH282568 4.319 4.277 9.888 -0.3981 0.7387 0.4423 8665TIP3 H182569 4.297 4.196 9.842 -1.3581 1.3280 -0.1708 8665TIP3 H282570 4.239 4.329 9.884 0.1684 1.6694 0.9431 8666TIP3 OH282571 6.959 9.495 9.339 -0.1438 -0.1428 0.5506 8666TIP3 H182572 6.915 9.578 9.359 -0.5706 -0.3352 0.4409 8666TIP3 H282573 7.037 9.495 9.393 0.2589 0.6682 0.0014 8667TIP3 OH282574 3.907 5.355 12.581 -0.7872 0.1117 -0.0353 8667TIP3 H182575 3.984 5.312 12.546 0.2286 0.0601 2.0884 8667TIP3 H282576 3.919 5.448 12.560 -1.0147 -0.0996 -1.1606 8668TIP3 OH282577 5.541 8.705 0.541 -0.5780 -0.4190 0.2590 8668TIP3 H182578 5.583 8.619 0.551 -0.4953 -0.2813 1.1725 8668TIP3 H282579 5.447 8.686 0.541 -0.6644 -0.3524 2.6836 8669TIP3 OH282580 0.935 1.808 10.775 -0.0682 0.0207 -0.4333 8669TIP3 H182581 0.878 1.795 10.699 0.7271 1.6050 -1.3573 8669TIP3 H282582 0.987 1.728 10.781 -0.1059 -0.0993 -1.5959 8670TIP3 OH282583 3.982 6.358 0.834 -0.0378 -0.5830 0.2041 8670TIP3 H182584 3.895 6.343 0.870 0.4508 -2.5300 0.7176 8670TIP3 H282585 4.018 6.270 0.821 1.6834 0.1604 -0.3963 8671TIP3 OH282586 1.383 3.068 10.412 0.2890 0.2580 0.6436 8671TIP3 H182587 1.423 3.153 10.393 -0.2660 0.6181 1.0578 8671TIP3 H282588 1.439 3.030 10.480 0.8645 0.0357 0.0601 8672TIP3 OH282589 2.637 9.659 11.389 0.0094 -0.0342 -0.2158 8672TIP3 H182590 2.652 9.667 11.484 1.3452 0.4279 -0.4492 8672TIP3 H282591 2.541 9.653 11.381 -0.0802 -1.2790 1.2385 8673TIP3 OH282592 4.773 6.700 9.725 -0.7400 -0.2557 0.2860 8673TIP3 H182593 4.727 6.681 9.807 -1.0331 -2.6424 -0.3622 8673TIP3 H282594 4.742 6.633 9.664 0.6304 0.5245 -1.3558 8674TIP3 OH282595 0.035 2.390 8.638 0.8300 -0.3642 0.0274 8674TIP3 H182596 0.077 2.460 8.688 -0.4283 0.2157 0.3137 8674TIP3 H282597 -0.048 2.428 8.609 0.5678 -1.4209 -0.6439 8675TIP3 OH282598 11.117 0.518 1.724 0.1328 0.1613 0.2096 8675TIP3 H182599 11.092 0.426 1.733 0.0526 0.1800 0.1810 8675TIP3 H282600 11.062 0.551 1.653 -2.4524 1.1578 2.4684 8676TIP3 OH282601 8.712 4.401 3.801 -0.0233 0.4093 0.9333 8676TIP3 H182602 8.788 4.376 3.853 -0.5485 0.0098 1.5243 8676TIP3 H282603 8.671 4.318 3.776 -0.3974 0.6243 0.8139 8677TIP3 OH282604 9.397 0.298 3.107 -0.3183 0.0416 0.3367 8677TIP3 H182605 9.473 0.244 3.090 -0.7676 -0.5492 0.1806 8677TIP3 H282606 9.338 0.242 3.158 0.1640 1.1233 2.1867 8678TIP3 OH282607 0.097 4.566 12.646 0.2065 -0.7742 -0.1011 8678TIP3 H182608 0.091 4.471 12.637 -0.2940 -0.7624 0.0681 8678TIP3 H282609 0.032 4.600 12.585 -0.1431 -0.5659 0.3775 8679TIP3 OH282610 4.183 0.963 8.782 0.5904 -0.0572 0.9034 8679TIP3 H182611 4.118 0.961 8.853 0.0943 -1.4304 0.4597 8679TIP3 H282612 4.243 0.891 8.803 -0.1958 -1.2044 -0.5911 8680TIP3 OH282613 4.512 0.682 3.936 0.3780 -0.1070 -0.3513 8680TIP3 H182614 4.531 0.605 3.881 -1.0814 1.0684 -2.6574 8680TIP3 H282615 4.467 0.647 4.012 2.3503 -1.8076 0.1140 8681TIP3 OH282616 11.066 4.583 12.660 -0.0208 0.1694 -0.1028 8681TIP3 H182617 11.059 4.639 12.583 1.5581 -0.2956 -0.6346 8681TIP3 H282618 11.158 4.556 12.661 -0.0021 0.1548 1.9461 8682TIP3 OH282619 2.117 9.999 4.793 -0.1339 0.4603 0.4317 8682TIP3 H182620 2.028 10.027 4.774 0.1044 0.5191 -0.6592 8682TIP3 H282621 2.107 9.915 4.839 -0.8534 2.1043 3.5839 8683TIP3 OH282622 0.907 2.719 2.132 0.1161 -0.4686 -0.2019 8683TIP3 H182623 0.893 2.680 2.046 0.6122 -0.4392 -0.3035 8683TIP3 H282624 0.882 2.650 2.194 1.0316 -0.9842 -0.3788 8684TIP3 OH282625 5.807 9.485 12.663 0.1485 0.1151 -0.2569 8684TIP3 H182626 5.818 9.559 12.723 2.2714 -0.5816 0.2927 8684TIP3 H282627 5.712 9.477 12.653 -0.1540 3.0004 -0.4832 8685TIP3 OH282628 4.081 1.773 9.604 -0.2811 -0.3203 -0.3940 8685TIP3 H182629 4.009 1.715 9.578 0.2492 -0.5684 -1.3577 8685TIP3 H282630 4.160 1.720 9.590 0.2443 0.7519 -1.6902 8686TIP3 OH282631 1.946 -0.003 10.826 -0.8772 -0.2064 -0.4362 8686TIP3 H182632 1.852 0.007 10.812 -0.7100 2.9049 -0.0123 8686TIP3 H282633 1.974 0.082 10.860 2.3889 -0.4433 -2.1958 8687TIP3 OH282634 9.602 10.600 11.340 -0.8333 0.2907 -0.2807 8687TIP3 H182635 9.644 10.532 11.392 -0.4850 -1.5362 -2.7641 8687TIP3 H282636 9.512 10.603 11.373 -0.2586 0.3137 1.3904 8688TIP3 OH282637 8.789 5.524 1.100 0.3219 0.2277 -0.3641 8688TIP3 H182638 8.792 5.490 1.189 -0.9056 -1.4279 -0.9156 8688TIP3 H282639 8.854 5.595 1.099 0.8588 -0.1895 1.6302 8689TIP3 OH282640 0.166 11.505 10.670 -0.0379 -0.0341 -0.0822 8689TIP3 H182641 0.214 11.468 10.744 -0.8047 -0.9311 -0.0149 8689TIP3 H282642 0.173 11.599 10.681 -1.0316 -0.1255 1.7630 8690TIP3 OH282643 5.498 4.394 10.339 -0.7697 -0.7891 -0.6389 8690TIP3 H182644 5.446 4.315 10.356 0.5869 -1.1829 2.3988 8690TIP3 H282645 5.515 4.430 10.426 0.2505 1.8314 -1.8347 8691TIP3 OH282646 4.195 1.220 12.215 -0.2233 -0.3712 -0.0936 8691TIP3 H182647 4.240 1.136 12.201 0.8337 -0.1093 1.4935 8691TIP3 H282648 4.161 1.243 12.128 0.3551 -1.9229 -0.7836 8692TIP3 OH282649 1.951 0.986 10.737 0.5758 0.0320 -0.0368 8692TIP3 H182650 1.902 0.911 10.769 -1.0021 0.1577 -1.9698 8692TIP3 H282651 1.911 1.062 10.779 0.4714 -0.0278 -0.0283 8693TIP3 OH282652 9.711 2.297 2.769 0.0687 0.6614 -0.3729 8693TIP3 H182653 9.766 2.274 2.844 0.4482 1.1912 -0.4897 8693TIP3 H282654 9.680 2.385 2.788 -1.0801 0.2263 -0.1081 8694TIP3 OH282655 10.352 11.299 0.463 0.1851 0.6493 0.6516 8694TIP3 H182656 10.277 11.336 0.509 -1.5461 0.8385 -2.1243 8694TIP3 H282657 10.335 11.316 0.370 2.2913 -1.7811 -0.3148 8695TIP3 OH282658 6.478 1.843 9.362 0.3481 -0.0771 -0.2577 8695TIP3 H182659 6.479 1.827 9.457 -1.8245 -1.3670 -0.3710 8695TIP3 H282660 6.403 1.901 9.349 0.7440 0.2400 -1.1836 8696TIP3 OH282661 2.896 10.971 2.629 -0.1273 -0.3657 0.1467 8696TIP3 H182662 2.970 11.031 2.617 -1.5326 1.3413 -0.3490 8696TIP3 H282663 2.882 10.969 2.724 0.2480 -0.3294 0.2062 8697TIP3 OH282664 10.551 0.140 0.665 0.7169 0.9051 0.2008 8697TIP3 H182665 10.639 0.103 0.661 0.4601 0.1449 1.2999 8697TIP3 H282666 10.493 0.070 0.636 0.4140 1.1822 0.1247 8698TIP3 OH282667 7.345 4.492 12.944 -0.2045 -0.1210 -0.3674 8698TIP3 H182668 7.422 4.476 12.998 -0.4296 1.9860 0.7004 8698TIP3 H282669 7.275 4.443 12.987 0.0510 -0.1128 0.0631 8699TIP3 OH282670 2.791 5.348 8.487 0.3015 -0.5910 -0.0552 8699TIP3 H182671 2.794 5.257 8.515 -0.6061 -0.1145 1.8033 8699TIP3 H282672 2.880 5.380 8.499 0.1776 -0.7013 1.4179 8700TIP3 OH282673 4.731 2.461 13.512 -0.2956 0.0286 0.0080 8700TIP3 H182674 4.725 2.409 13.592 -1.5541 0.5325 0.2714 8700TIP3 H282675 4.757 2.398 13.444 1.8578 -0.1994 0.9720 8701TIP3 OH282676 10.118 2.770 0.298 0.4198 0.1347 -0.4066 8701TIP3 H182677 10.113 2.676 0.314 1.1438 -0.1044 -1.4629 8701TIP3 H282678 10.128 2.809 0.385 -0.6427 -0.6956 0.1043 8702TIP3 OH282679 6.299 9.875 10.534 -0.1667 0.0099 0.2458 8702TIP3 H182680 6.211 9.872 10.495 -0.2418 1.7252 0.2051 8702TIP3 H282681 6.335 9.959 10.505 0.6807 0.2848 1.9763 8703TIP3 OH282682 6.302 0.305 13.576 0.0487 0.1887 -0.2536 8703TIP3 H182683 6.330 0.391 13.545 -0.3167 0.0963 -0.8667 8703TIP3 H282684 6.207 0.304 13.561 0.0553 -0.3355 -0.2965 8704TIP3 OH282685 4.826 3.218 9.187 -0.2570 0.0121 1.1084 8704TIP3 H182686 4.783 3.165 9.254 -0.9153 -0.2099 0.5334 8704TIP3 H282687 4.828 3.161 9.110 -0.8416 0.7596 0.5255 8705TIP3 OH282688 7.059 9.180 0.303 0.3855 0.2857 0.6937 8705TIP3 H182689 7.002 9.238 0.354 -0.1283 1.5320 -1.1862 8705TIP3 H282690 7.110 9.133 0.369 -0.6904 1.3270 2.3605 8706TIP3 OH282691 5.714 1.899 8.933 -0.1989 -0.0828 -0.8551 8706TIP3 H182692 5.640 1.948 8.897 -0.2015 -1.1396 -2.3885 8706TIP3 H282693 5.777 1.894 8.861 0.9539 -0.0446 0.1192 8707TIP3 OH282694 1.172 0.563 12.505 0.0200 -0.1312 -0.4440 8707TIP3 H182695 1.251 0.612 12.481 -1.2119 2.1611 -0.0929 8707TIP3 H282696 1.203 0.497 12.567 1.7011 0.5987 -0.4461 8708TIP3 OH282697 0.517 7.572 2.638 0.0807 0.0993 -0.2269 8708TIP3 H182698 0.430 7.605 2.657 0.4040 0.9432 -0.1929 8708TIP3 H282699 0.507 7.477 2.639 -0.4022 0.1323 1.8649 8709TIP3 OH282700 2.319 10.913 10.446 0.2805 0.0331 -0.0369 8709TIP3 H182701 2.272 10.936 10.526 -0.4518 -0.3149 -0.3592 8709TIP3 H282702 2.332 10.818 10.452 0.2363 0.0082 -0.3218 8710TIP3 OH282703 4.552 5.860 11.981 0.6359 -0.2565 0.6220 8710TIP3 H182704 4.474 5.847 12.034 0.6288 -1.2430 0.3984 8710TIP3 H282705 4.571 5.773 11.945 2.2267 -0.1826 1.2059 8711TIP3 OH282706 3.077 1.810 12.183 -0.0494 0.1865 0.6386 8711TIP3 H182707 3.121 1.746 12.126 -0.2641 -0.3410 1.0494 8711TIP3 H282708 3.062 1.886 12.128 -1.1644 -0.6901 -0.3015 8712TIP3 OH282709 2.541 5.490 12.433 0.1883 -0.1178 -0.0799 8712TIP3 H182710 2.569 5.522 12.518 0.8124 -0.1198 -0.2820 8712TIP3 H282711 2.594 5.538 12.370 -0.3375 -0.0447 -0.4751 8713TIP3 OH282712 1.984 1.939 12.273 -0.0331 -0.1678 0.2799 8713TIP3 H182713 2.072 1.976 12.285 0.3781 -0.7324 -0.8289 8713TIP3 H282714 1.973 1.932 12.178 0.0744 -3.1379 0.3814 8714TIP3 OH282715 10.066 5.489 11.986 0.0900 0.1055 -0.3400 8714TIP3 H182716 10.161 5.485 11.980 0.5099 3.6605 1.3812 8714TIP3 H282717 10.037 5.503 11.896 1.1197 -1.1164 -0.8938 8715TIP3 OH282718 8.283 0.814 9.995 -0.2325 0.3075 1.0982 8715TIP3 H182719 8.225 0.877 9.952 -2.6922 -0.1027 3.5358 8715TIP3 H282720 8.267 0.731 9.950 1.9182 0.9758 -1.1401 8716TIP3 OH282721 10.905 11.029 3.567 0.5353 -0.0431 -0.3326 8716TIP3 H182722 10.950 10.985 3.495 0.0073 -0.5472 -0.3657 8716TIP3 H282723 10.955 11.003 3.645 1.1253 0.5312 -0.5098 8717TIP3 OH282724 7.263 3.270 0.692 0.1875 -0.5928 -0.1698 8717TIP3 H182725 7.338 3.251 0.749 0.2832 -1.5921 -0.6095 8717TIP3 H282726 7.286 3.231 0.608 -0.0306 0.7102 -0.8699 8718TIP3 OH282727 4.502 2.211 10.978 -0.2859 -0.8894 0.1533 8718TIP3 H182728 4.589 2.172 10.981 -0.7809 -2.0268 0.0583 8718TIP3 H282729 4.442 2.137 10.974 -1.2798 -0.1274 0.4866 8719TIP3 OH282730 2.735 3.123 10.704 -0.0370 -0.5944 -0.2850 8719TIP3 H182731 2.759 3.120 10.796 -2.8420 -1.5118 0.5122 8719TIP3 H282732 2.652 3.169 10.701 1.2920 1.9877 -2.7915 8720TIP3 OH282733 3.893 11.306 10.443 0.3550 -0.3892 0.9666 8720TIP3 H182734 3.820 11.304 10.504 -2.1637 2.5033 -1.6640 8720TIP3 H282735 3.876 11.234 10.383 0.9013 -1.0439 1.5796 8721TIP3 OH282736 10.290 2.506 10.280 0.2776 0.4577 -1.0851 8721TIP3 H182737 10.309 2.574 10.345 1.8728 1.5090 -2.5499 8721TIP3 H282738 10.228 2.546 10.221 0.6756 0.3956 -1.5529 8722TIP3 OH282739 11.403 3.503 12.847 0.5690 0.7523 0.1954 8722TIP3 H182740 11.458 3.440 12.894 -0.6062 -0.1309 0.4391 8722TIP3 H282741 11.454 3.584 12.847 1.1112 0.4609 1.9810 8723TIP3 OH282742 11.486 9.567 0.702 0.3702 -0.1511 0.0444 8723TIP3 H182743 11.422 9.595 0.768 -1.0019 -0.7830 -0.9705 8723TIP3 H282744 11.434 9.552 0.623 1.7868 -0.7066 -0.8158 8724TIP3 OH282745 0.940 11.367 10.200 0.4362 0.0025 -0.2011 8724TIP3 H182746 0.966 11.401 10.114 -0.6917 1.0359 -0.1564 8724TIP3 H282747 0.865 11.310 10.182 -1.1168 1.7788 0.2326 8725TIP3 OH282748 4.809 8.831 11.544 0.3145 0.3086 0.6779 8725TIP3 H182749 4.870 8.879 11.600 -0.6484 0.6118 1.4984 8725TIP3 H282750 4.727 8.829 11.594 -0.1889 -0.5818 -0.1504 8726TIP3 OH282751 3.577 10.004 13.540 -0.1896 0.0599 -0.1526 8726TIP3 H182752 3.521 9.928 13.524 0.8797 -0.9366 0.6623 8726TIP3 H282753 3.517 10.074 13.564 -1.2555 -0.2959 -1.6290 8727TIP3 OH282754 5.839 11.245 0.152 0.2051 0.1967 0.2125 8727TIP3 H182755 5.829 11.150 0.150 1.2709 -0.0073 2.2782 8727TIP3 H282756 5.761 11.277 0.197 0.7123 0.1048 1.1871 8728TIP3 OH282757 10.912 9.471 2.387 0.0990 0.2503 -0.3140 8728TIP3 H182758 10.986 9.519 2.423 -0.2436 0.0999 0.6176 8728TIP3 H282759 10.942 9.381 2.381 -0.5931 -0.1871 1.8797 8729TIP3 OH282760 5.540 11.156 2.333 -0.7461 -0.1211 -0.2227 8729TIP3 H182761 5.571 11.247 2.327 -0.8008 0.1671 2.5308 8729TIP3 H282762 5.545 11.123 2.244 -0.2187 2.4244 -1.2232 8730TIP3 OH282763 6.901 11.565 10.876 -0.4432 -0.3240 -0.2966 8730TIP3 H182764 6.956 11.590 10.951 0.2723 -2.0280 -0.1907 8730TIP3 H282765 6.884 11.647 10.830 0.1225 0.5931 1.0559 8731TIP3 OH282766 8.101 1.033 8.902 0.5028 0.6194 0.4951 8731TIP3 H182767 8.175 1.088 8.876 1.2396 -1.0328 -1.1137 8731TIP3 H282768 8.079 0.984 8.823 -2.6810 1.4096 0.7593 8732TIP3 OH282769 9.808 2.159 13.004 0.5148 0.4420 -0.4982 8732TIP3 H182770 9.849 2.155 12.917 2.2466 -1.0092 0.3150 8732TIP3 H282771 9.734 2.099 12.998 0.5569 0.4298 -1.0050 8733TIP3 OH282772 8.519 1.309 10.978 0.1483 0.4924 0.4415 8733TIP3 H182773 8.581 1.326 10.907 -0.1196 -2.1834 -0.5620 8733TIP3 H282774 8.513 1.213 10.982 -1.5896 0.6034 2.5796 8734TIP3 OH282775 10.701 2.102 12.648 0.5637 -0.3742 -0.0558 8734TIP3 H182776 10.755 2.022 12.654 0.3881 -0.5740 -0.9422 8734TIP3 H282777 10.639 2.083 12.577 -0.6157 -0.1011 0.8799 8735TIP3 OH282778 2.662 2.307 2.562 -0.6238 0.0081 -0.4575 8735TIP3 H182779 2.729 2.375 2.555 -0.2928 -0.0535 1.5456 8735TIP3 H282780 2.587 2.351 2.602 -0.9992 -0.4352 -0.6593 8736TIP3 OH282781 3.474 4.943 11.038 0.0408 0.3825 -0.2085 8736TIP3 H182782 3.527 4.872 11.075 2.6644 0.9527 -2.5032 8736TIP3 H282783 3.495 5.020 11.091 -2.8254 -0.3633 2.2996 8737TIP3 OH282784 0.444 7.973 3.190 0.4964 0.3643 0.7156 8737TIP3 H182785 0.526 7.929 3.210 0.9785 1.2672 0.7722 8737TIP3 H282786 0.465 8.066 3.196 -0.1247 0.6320 -0.9273 8738TIP3 OH282787 0.727 3.062 1.882 0.5596 -0.0539 0.6038 8738TIP3 H182788 0.653 3.101 1.928 -1.2044 -0.4055 -1.7582 8738TIP3 H282789 0.728 2.970 1.910 -0.4794 -0.2578 0.0261 8739TIP3 OH282790 1.738 0.892 10.258 0.1687 -0.0606 -0.0917 8739TIP3 H182791 1.657 0.868 10.303 0.7342 -1.2667 0.3130 8739TIP3 H282792 1.748 0.827 10.190 2.1396 -1.5916 1.5204 8740TIP3 OH282793 2.702 4.322 13.537 0.6885 -0.1432 0.1558 8740TIP3 H182794 2.648 4.243 13.544 0.7650 -0.1895 0.2198 8740TIP3 H282795 2.720 4.331 13.444 2.2850 -1.2752 0.3209 8741TIP3 OH282796 10.609 0.186 11.589 -0.1522 0.2064 -0.2385 8741TIP3 H182797 10.552 0.150 11.522 1.2112 -1.6823 -0.4753 8741TIP3 H282798 10.566 0.163 11.672 -0.3925 -0.0297 -0.4264 8742TIP3 OH282799 11.053 3.348 1.985 0.1419 -0.1831 -0.3159 8742TIP3 H182800 11.032 3.259 1.955 1.5672 -0.4642 -0.5289 8742TIP3 H282801 10.981 3.370 2.044 -1.1306 -0.8064 -1.5529 8743TIP3 OH282802 5.076 5.315 2.385 -0.4861 0.2334 0.6368 8743TIP3 H182803 5.128 5.297 2.307 -0.9212 -2.6863 0.9104 8743TIP3 H282804 5.101 5.403 2.411 2.3196 -0.0534 -0.7640 8744TIP3 OH282805 0.409 1.896 13.287 -0.5686 -0.4356 0.0476 8744TIP3 H182806 0.321 1.884 13.252 -1.0030 -1.5564 1.3946 8744TIP3 H282807 0.464 1.839 13.234 -0.5772 0.5116 -1.0038 8745TIP3 OH282808 6.243 0.705 12.307 0.2532 0.2606 0.1717 8745TIP3 H182809 6.208 0.788 12.275 -0.6922 -0.4559 -0.7266 8745TIP3 H282810 6.241 0.648 12.230 0.3952 -0.7449 0.9014 8746TIP3 OH282811 4.915 2.371 10.576 0.1462 0.2754 0.0312 8746TIP3 H182812 4.977 2.380 10.649 -0.1127 -0.5010 0.3584 8746TIP3 H282813 4.955 2.306 10.518 0.7951 1.5617 -1.0161 8747TIP3 OH282814 2.916 0.773 0.518 0.0528 -0.5638 0.0976 8747TIP3 H182815 2.837 0.760 0.466 -0.7405 -2.7797 1.7238 8747TIP3 H282816 2.984 0.795 0.454 -1.7737 1.1822 -1.3708 8748TIP3 OH282817 3.382 0.310 3.620 0.5317 0.0527 -0.6278 8748TIP3 H182818 3.355 0.273 3.703 1.4489 1.7281 0.4818 8748TIP3 H282819 3.306 0.302 3.563 -1.3814 2.0521 1.4746 8749TIP3 OH282820 5.090 11.054 10.965 -0.1562 0.2643 0.0300 8749TIP3 H182821 5.160 11.009 11.013 -1.0859 -0.2083 0.9632 8749TIP3 H282822 5.021 11.067 11.030 -0.8900 0.8509 -0.8512 8750TIP3 OH282823 10.660 10.269 2.219 -0.1485 0.3599 -0.0862 8750TIP3 H182824 10.732 10.323 2.186 0.0774 -0.3419 -0.7735 8750TIP3 H282825 10.623 10.228 2.141 -2.4891 2.0746 -0.0153 8751TIP3 OH282826 4.184 6.465 10.277 -0.3376 0.9737 0.2865 8751TIP3 H182827 4.141 6.447 10.193 1.0855 1.2655 -0.5444 8751TIP3 H282828 4.143 6.545 10.309 -3.5540 -1.0691 1.7916 8752TIP3 OH282829 6.398 9.960 11.954 0.2637 0.1203 -0.0578 8752TIP3 H182830 6.448 9.986 11.876 1.0616 1.5807 0.9096 8752TIP3 H282831 6.465 9.939 12.019 -0.3635 1.0705 0.9236 8753TIP3 OH282832 0.236 1.332 10.201 -0.2786 -0.4215 0.3403 8753TIP3 H182833 0.263 1.240 10.195 -2.6853 -1.3295 1.8762 8753TIP3 H282834 0.205 1.343 10.291 0.0015 1.9538 0.2236 8754TIP3 OH282835 9.277 10.741 12.090 0.0049 0.2910 0.2653 8754TIP3 H182836 9.323 10.727 12.007 0.7196 -1.6947 0.9428 8754TIP3 H282837 9.191 10.776 12.064 1.0142 1.8592 -1.1467 8755TIP3 OH282838 9.233 6.588 1.978 0.5840 -0.4340 -0.0898 8755TIP3 H182839 9.164 6.562 2.039 -1.2514 -0.1013 -1.9220 8755TIP3 H282840 9.311 6.542 2.009 -0.5939 -1.3411 1.6836 8756TIP3 OH282841 9.615 3.961 13.254 -0.4818 -0.3522 0.2771 8756TIP3 H182842 9.682 3.894 13.266 -0.4637 -0.4395 -0.3236 8756TIP3 H282843 9.609 4.003 13.340 0.9585 0.2437 0.1103 8757TIP3 OH282844 0.711 11.297 10.627 0.0921 -1.0699 -0.1703 8757TIP3 H182845 0.800 11.267 10.606 0.6645 -1.0864 2.0009 8757TIP3 H282846 0.662 11.216 10.640 0.6287 -1.1433 1.7714 8758TIP3 OH282847 9.556 4.459 10.449 -0.2785 0.4076 0.6708 8758TIP3 H182848 9.476 4.412 10.473 -0.4738 -0.5225 -1.4905 8758TIP3 H282849 9.524 4.540 10.410 -0.1629 0.2413 0.2234 8759TIP3 OH282850 11.015 4.113 11.757 0.3608 0.0122 0.1409 8759TIP3 H182851 11.097 4.129 11.710 0.4978 -1.0656 -0.0222 8759TIP3 H282852 10.946 4.126 11.691 0.4400 0.2903 0.1129 8760TIP3 OH282853 3.757 8.751 1.987 0.2838 -0.0130 -0.2500 8760TIP3 H182854 3.762 8.657 1.969 0.5600 0.0754 -0.6413 8760TIP3 H282855 3.685 8.782 1.932 0.2502 0.0188 -0.1878 8761TIP3 OH282856 10.923 9.464 2.745 -0.0030 0.1839 0.1419 8761TIP3 H182857 10.852 9.400 2.748 -0.1383 0.1942 -1.7453 8761TIP3 H282858 10.905 9.517 2.667 2.2019 0.0222 -0.5553 8762TIP3 OH282859 4.009 0.968 8.988 0.0493 -0.1385 -0.4944 8762TIP3 H182860 3.968 0.887 8.958 -0.2253 0.1825 -1.0108 8762TIP3 H282861 3.939 1.033 8.980 0.0975 0.0341 0.4664 8763TIP3 OH282862 7.514 1.207 4.801 -0.2150 -0.0537 -0.7495 8763TIP3 H182863 7.580 1.235 4.864 -1.1297 1.9180 -0.5872 8763TIP3 H282864 7.440 1.179 4.855 -0.7749 1.0539 -0.9242 8764TIP3 OH282865 5.256 6.546 2.490 0.1361 0.0852 0.3103 8764TIP3 H182866 5.233 6.459 2.459 0.0398 0.6249 -1.2170 8764TIP3 H282867 5.173 6.594 2.495 0.4494 0.8977 -1.5610 8765TIP3 OH282868 3.328 10.721 11.674 -0.6859 0.5347 -0.0967 8765TIP3 H182869 3.340 10.637 11.720 0.8403 0.1008 -1.1840 8765TIP3 H282870 3.377 10.784 11.728 -1.5065 0.6714 0.5105 8766TIP3 OH282871 0.398 11.539 10.300 -0.0252 0.2049 -0.7405 8766TIP3 H182872 0.303 11.546 10.310 -0.2969 -2.0845 -1.2627 8766TIP3 H282873 0.427 11.498 10.381 0.7649 2.2126 0.0489 8767TIP3 OH282874 10.010 6.732 9.037 -0.0835 -0.0360 -0.4333 8767TIP3 H182875 10.081 6.682 9.079 -0.7360 -0.0455 0.6958 8767TIP3 H282876 9.955 6.762 9.110 -2.8653 -2.4288 -1.3495 8768TIP3 OH282877 1.268 10.964 12.085 0.0075 0.6282 -0.3226 8768TIP3 H182878 1.300 11.002 12.166 0.3688 1.5352 -0.8742 8768TIP3 H282879 1.178 10.994 12.077 -0.1544 0.2159 -0.0655 8769TIP3 OH282880 1.330 6.394 1.979 0.4071 0.5862 -0.3826 8769TIP3 H182881 1.422 6.392 1.951 0.1307 1.6437 -1.4632 8769TIP3 H282882 1.292 6.466 1.929 -0.9111 0.4511 0.3933 8770TIP3 OH282883 1.738 4.114 13.565 -0.0491 0.3754 0.7007 8770TIP3 H182884 1.699 4.162 13.492 0.6189 -1.1066 -0.6895 8770TIP3 H282885 1.785 4.042 13.524 1.5380 0.2854 2.5140 8771TIP3 OH282886 2.196 8.229 10.759 -0.1030 0.8407 -0.3714 8771TIP3 H182887 2.178 8.236 10.853 -1.2178 -0.6282 -0.4371 8771TIP3 H282888 2.274 8.283 10.745 1.2793 -0.4525 1.7506 8772TIP3 OH282889 6.267 0.935 10.180 0.6855 -0.4943 -0.9260 8772TIP3 H182890 6.187 0.906 10.223 -0.2791 -0.1899 -2.4689 8772TIP3 H282891 6.272 1.029 10.198 -0.0703 -0.2331 -1.9583 8773TIP3 OH282892 5.071 10.422 1.926 0.1477 -0.3151 -0.0425 8773TIP3 H182893 4.995 10.416 1.984 -0.0397 0.2649 -0.2202 8773TIP3 H282894 5.038 10.394 1.840 0.2573 -0.5273 -0.0160 8774TIP3 OH282895 8.658 9.880 2.511 0.1183 0.3673 0.2997 8774TIP3 H182896 8.650 9.913 2.600 -1.0481 0.3141 0.2352 8774TIP3 H282897 8.625 9.951 2.456 -2.3649 -0.8143 0.1564 8775TIP3 OH282898 3.139 10.448 1.840 0.3299 0.0291 -0.2001 8775TIP3 H182899 3.163 10.515 1.904 -2.4112 -0.9601 2.1172 8775TIP3 H282900 3.049 10.470 1.816 0.3721 -1.2233 -1.6378 8776TIP3 OH282901 11.106 9.474 0.763 -0.0634 -0.1822 -0.0292 8776TIP3 H182902 11.104 9.567 0.786 1.6776 -0.6477 2.3778 8776TIP3 H282903 11.108 9.473 0.667 0.2256 2.2573 -0.1195 8777TIP3 OH282904 7.621 3.146 11.386 -0.1315 -0.5315 0.0052 8777TIP3 H182905 7.638 3.195 11.306 -0.1450 -0.4845 0.0320 8777TIP3 H282906 7.620 3.211 11.456 -0.0899 -0.5758 0.0482 8778TIP3 OH282907 3.414 5.374 2.983 -0.6125 -0.1709 0.3047 8778TIP3 H182908 3.474 5.438 3.022 -0.3685 0.4464 -1.0388 8778TIP3 H282909 3.339 5.425 2.955 0.0048 -0.2716 -1.6634 8779TIP3 OH282910 4.279 3.805 12.529 0.3514 0.1717 -0.1243 8779TIP3 H182911 4.294 3.715 12.558 1.5133 -0.5481 -2.7169 8779TIP3 H282912 4.339 3.858 12.583 1.3533 -0.8946 -0.1632 8780TIP3 OH282913 6.485 10.284 0.393 -0.1674 -0.5330 0.9554 8780TIP3 H182914 6.490 10.319 0.304 2.4313 -0.6885 0.9706 8780TIP3 H282915 6.419 10.338 0.436 0.7781 1.6696 -0.1946 8781TIP3 OH282916 2.607 9.796 9.347 -0.1659 -0.4575 0.7395 8781TIP3 H182917 2.545 9.834 9.410 -2.1170 0.3918 -1.5174 8781TIP3 H282918 2.597 9.850 9.268 0.5847 -2.7079 -1.0025 8782TIP3 OH282919 2.494 7.237 8.590 -0.0845 0.0848 -0.1028 8782TIP3 H182920 2.477 7.144 8.602 -0.1221 -0.2325 -2.1348 8782TIP3 H282921 2.436 7.262 8.518 1.1806 1.2352 -0.7641 8783TIP3 OH282922 6.707 10.320 9.580 -0.2916 0.6983 -0.4032 8783TIP3 H182923 6.728 10.411 9.559 0.8207 0.6365 0.3539 8783TIP3 H282924 6.763 10.268 9.521 0.1451 0.5177 0.1607 8784TIP3 OH282925 5.094 10.978 3.208 -0.1846 1.1538 -0.0880 8784TIP3 H182926 5.080 10.975 3.114 0.2949 0.7437 -0.1517 8784TIP3 H282927 5.149 11.055 3.222 2.5295 -0.5598 -0.5537 8785TIP3 OH282928 4.455 0.336 11.081 0.4259 0.1679 0.2565 8785TIP3 H182929 4.481 0.332 11.173 -1.9368 0.6695 1.0298 8785TIP3 H282930 4.368 0.375 11.083 0.5913 0.8293 -2.2800 8786TIP3 OH282931 6.145 3.466 9.094 0.2473 0.3503 -0.0457 8786TIP3 H182932 6.208 3.479 9.023 1.4177 -1.4886 0.5918 8786TIP3 H282933 6.060 3.473 9.052 0.9130 -0.5979 -1.6417 8787TIP3 OH282934 0.119 4.474 9.222 -0.5324 -0.0572 0.3644 8787TIP3 H182935 0.097 4.384 9.244 0.6124 -0.2747 0.6924 8787TIP3 H282936 0.209 4.485 9.252 -0.0946 0.6983 -1.1262 8788TIP3 OH282937 1.053 7.291 13.368 -0.4306 0.0735 0.4777 8788TIP3 H182938 1.002 7.306 13.448 -2.5882 0.7719 -0.9269 8788TIP3 H282939 1.123 7.357 13.372 -0.9339 0.5777 1.4558 8789TIP3 OH282940 2.253 0.546 13.235 0.3268 0.2430 -0.8559 8789TIP3 H182941 2.304 0.617 13.272 0.5732 -0.0458 -0.6340 8789TIP3 H282942 2.183 0.530 13.298 1.1296 -0.6866 -0.1812 8790TIP3 OH282943 4.420 3.939 11.388 0.1031 -0.0999 0.1063 8790TIP3 H182944 4.405 4.008 11.453 -1.6163 -3.1797 3.4210 8790TIP3 H282945 4.505 3.902 11.411 1.2465 1.1088 -1.9609 8791TIP3 OH282946 7.787 1.861 0.948 -0.3371 -0.1904 0.4079 8791TIP3 H182947 7.785 1.769 0.922 2.2115 -0.1737 -0.1899 8791TIP3 H282948 7.766 1.909 0.868 -1.4600 -0.2215 0.6695 8792TIP3 OH282949 0.006 10.026 10.857 0.2961 0.3124 0.1668 8792TIP3 H182950 -0.019 9.969 10.783 -0.7076 0.2917 0.4973 8792TIP3 H282951 0.043 9.966 10.922 -1.3210 -0.1110 0.7669 8793TIP3 OH282952 1.690 4.429 11.170 0.1954 -0.3622 0.5305 8793TIP3 H182953 1.766 4.457 11.119 -0.8207 -0.0393 -0.8629 8793TIP3 H282954 1.629 4.395 11.105 -1.5258 0.8996 1.4221 8794TIP3 OH282955 5.720 2.888 8.733 0.6577 -0.6577 -0.5126 8794TIP3 H182956 5.758 2.853 8.653 -0.3911 -1.3247 -0.7369 8794TIP3 H282957 5.660 2.821 8.763 0.3538 -0.0269 0.3406 8795TIP3 OH282958 3.779 1.258 0.240 0.3404 -0.5514 0.1955 8795TIP3 H182959 3.803 1.173 0.201 1.0599 -0.5047 0.5255 8795TIP3 H282960 3.792 1.246 0.334 -1.0019 -0.5329 0.4116 8796TIP3 OH282961 1.202 6.053 9.331 -0.6728 0.3379 0.1358 8796TIP3 H182962 1.212 6.098 9.247 -0.7911 -2.4256 -1.4765 8796TIP3 H282963 1.109 6.061 9.351 -0.7630 0.5093 -0.3200 8797TIP3 OH282964 11.574 10.797 11.616 0.0158 0.1461 -0.2890 8797TIP3 H182965 11.584 10.861 11.686 -2.4603 -1.8285 2.0990 8797TIP3 H282966 11.503 10.739 11.646 -0.2718 -1.6451 -3.8533 8798TIP3 OH282967 6.884 0.112 11.134 0.1382 0.0586 -0.2067 8798TIP3 H182968 6.969 0.153 11.120 0.1795 0.2960 0.7238 8798TIP3 H282969 6.884 0.086 11.226 -0.3127 -1.0671 -0.5086 8799TIP3 OH282970 9.645 9.488 1.621 0.6723 0.7046 0.1336 8799TIP3 H182971 9.707 9.435 1.670 -0.6089 -0.4058 0.6256 8799TIP3 H282972 9.596 9.537 1.687 -1.4309 -1.2039 0.0963 8800TIP3 OH282973 3.077 3.676 12.455 0.2398 -0.0600 -0.4770 8800TIP3 H182974 3.052 3.584 12.458 1.0248 -0.2641 1.4100 8800TIP3 H282975 3.039 3.714 12.535 3.0161 0.3344 0.7802 8801TIP3 OH282976 6.703 2.319 3.163 -0.3474 -0.1509 -0.7966 8801TIP3 H182977 6.718 2.228 3.190 -0.8768 0.1255 0.4628 8801TIP3 H282978 6.669 2.362 3.241 1.4373 1.5502 -0.8956 8802TIP3 OH282979 3.899 0.885 12.855 -0.2578 -0.1489 -0.2390 8802TIP3 H182980 3.857 0.914 12.775 0.1756 -0.2775 -0.5162 8802TIP3 H282981 3.991 0.871 12.831 0.5191 2.4226 0.8919 8803TIP3 OH282982 8.512 6.287 13.065 0.3558 -0.2154 -0.1924 8803TIP3 H182983 8.534 6.199 13.096 4.6005 0.0795 -1.6836 8803TIP3 H282984 8.477 6.274 12.977 2.0090 -0.4542 -0.8482 8804TIP3 OH282985 3.322 2.979 13.371 0.0882 0.0054 -0.2441 8804TIP3 H182986 3.250 2.932 13.413 -0.4425 0.1956 -0.9239 8804TIP3 H282987 3.327 3.062 13.419 -0.6046 0.2812 -0.6369 8805TIP3 OH282988 9.270 0.981 10.260 0.0136 0.7376 -0.7579 8805TIP3 H182989 9.287 1.014 10.171 -0.6314 1.0325 -0.7784 8805TIP3 H282990 9.183 1.015 10.281 0.2765 0.8964 0.0916 8806TIP3 OH282991 9.751 10.041 10.801 0.4185 0.3419 -0.2647 8806TIP3 H182992 9.700 10.049 10.721 1.0238 -0.3941 -0.7404 8806TIP3 H282993 9.757 10.130 10.835 -0.5359 0.5425 -0.5971 8807TIP3 OH282994 9.442 10.315 9.310 0.7325 -0.5338 0.4984 8807TIP3 H182995 9.353 10.325 9.275 0.5769 -0.9740 0.7589 8807TIP3 H282996 9.464 10.402 9.343 -0.0632 -0.6883 1.4868 8808TIP3 OH282997 10.694 5.471 0.832 0.0399 -0.4220 -0.0019 8808TIP3 H182998 10.758 5.476 0.761 -0.1899 -0.2602 -0.2040 8808TIP3 H282999 10.745 5.448 0.909 -0.1121 -4.2870 -0.8358 8809TIP3 OH283000 6.993 0.043 12.149 -0.3998 0.2533 -0.1905 8809TIP3 H183001 6.989 0.139 12.143 -2.3229 0.2887 0.8820 8809TIP3 H283002 6.907 0.018 12.184 1.0768 -1.6165 2.4328 8810TIP3 OH283003 4.625 3.131 9.396 0.2206 0.4357 -0.0558 8810TIP3 H183004 4.582 3.093 9.473 -0.7715 2.2894 0.3605 8810TIP3 H283005 4.557 3.130 9.328 -0.4984 3.0355 0.4949 8811TIP3 OH283006 2.929 8.088 10.861 0.0288 -0.2175 -0.0926 8811TIP3 H183007 2.863 8.091 10.931 -0.8485 -0.3435 -0.8975 8811TIP3 H283008 2.998 8.149 10.891 -1.3363 1.4161 -0.1010 8812TIP3 OH283009 0.976 11.373 12.097 -0.0013 0.4876 0.1955 8812TIP3 H183010 0.972 11.379 12.193 -0.5083 0.4688 0.1781 8812TIP3 H283011 1.067 11.391 12.076 0.1634 0.2749 0.7011 8813TIP3 OH283012 8.652 5.570 12.239 -0.1227 0.1196 -0.3680 8813TIP3 H183013 8.621 5.606 12.156 0.3248 1.7464 0.1233 8813TIP3 H283014 8.661 5.647 12.296 1.3249 -0.7279 0.6118 8814TIP3 OH283015 10.329 7.918 1.976 0.2189 -0.1231 -0.6258 8814TIP3 H183016 10.241 7.914 2.015 -0.1726 -0.5420 -1.5164 8814TIP3 H283017 10.366 7.831 1.992 0.2582 -0.1233 -0.7160 8815TIP3 OH283018 6.811 5.496 4.758 0.2432 -0.1259 -0.0931 8815TIP3 H183019 6.896 5.526 4.788 0.6558 -0.1055 -1.2269 8815TIP3 H283020 6.755 5.499 4.835 1.7847 -2.1604 1.2099 8816TIP3 OH283021 3.627 8.975 11.158 -0.0413 -0.5578 -0.2615 8816TIP3 H183022 3.556 8.955 11.219 2.0732 -1.7717 2.0075 8816TIP3 H283023 3.600 9.057 11.116 -1.5104 0.6203 2.6491 8817TIP3 OH283024 3.699 2.604 11.990 -0.1031 -0.3198 -0.4638 8817TIP3 H183025 3.754 2.534 11.955 0.0559 -1.0260 1.1095 8817TIP3 H283026 3.612 2.587 11.953 -0.4127 -2.2682 0.9989 8818TIP3 OH283027 4.315 2.997 9.545 -0.3337 -0.0910 0.1008 8818TIP3 H183028 4.348 2.924 9.493 3.3026 1.2781 0.1633 8818TIP3 H283029 4.252 3.041 9.488 1.0245 -0.5712 -1.8571 8819TIP3 OH283030 4.137 7.610 1.640 -0.0621 0.5414 0.5421 8819TIP3 H183031 4.197 7.637 1.571 -2.5259 2.2706 -1.0775 8819TIP3 H283032 4.160 7.664 1.716 0.9761 0.5254 0.2439 8820TIP3 OH283033 1.958 5.902 11.357 -0.7273 -0.0701 -0.1868 8820TIP3 H183034 1.933 5.825 11.408 1.2417 -0.4523 0.2681 8820TIP3 H283035 1.908 5.974 11.398 -0.3531 -0.6218 1.3134 8821TIP3 OH283036 5.686 2.428 11.565 -0.4059 -0.6902 -0.3367 8821TIP3 H183037 5.641 2.495 11.513 0.5329 0.9876 0.9202 8821TIP3 H283038 5.655 2.345 11.529 -1.7132 0.4030 -1.8719 8822TIP3 OH283039 5.095 7.679 0.094 0.3188 0.0809 0.5691 8822TIP3 H183040 5.170 7.622 0.111 0.2343 -0.1095 0.3185 8822TIP3 H283041 5.119 7.728 0.016 0.0399 -0.2416 0.2736 8823TIP3 OH283042 3.184 11.548 11.500 -0.3741 -0.1486 -0.2422 8823TIP3 H183043 3.132 11.600 11.438 1.4420 -0.7203 -2.3592 8823TIP3 H283044 3.271 11.587 11.496 0.6519 -2.3232 -0.7345 8824TIP3 OH283045 5.602 8.700 2.182 -0.3991 -0.1055 0.5195 8824TIP3 H183046 5.535 8.633 2.171 0.6794 -0.8352 -2.6069 8824TIP3 H283047 5.585 8.764 2.113 1.2901 0.4001 0.5071 8825TIP3 OH283048 5.792 2.768 11.381 -0.2404 -0.3419 0.4703 8825TIP3 H183049 5.796 2.863 11.381 1.1100 -0.3655 -0.2514 8825TIP3 H283050 5.700 2.747 11.394 -0.8573 1.0833 -1.2036 8826TIP3 OH283051 4.230 0.997 2.702 0.3542 -0.3789 -0.2220 8826TIP3 H183052 4.204 0.941 2.774 -0.5524 -0.9311 -0.9574 8826TIP3 H283053 4.243 0.938 2.628 0.0734 0.3014 -0.8297 8827TIP3 OH283054 1.933 9.859 3.106 0.2156 -0.1510 -0.4033 8827TIP3 H183055 1.925 9.951 3.131 -1.5462 0.0641 -1.5879 8827TIP3 H283056 1.972 9.862 3.018 2.9983 -0.7296 0.7084 8828TIP3 OH283057 5.421 3.015 10.474 0.1938 -0.0133 0.3587 8828TIP3 H183058 5.490 2.950 10.490 -0.4368 -0.5388 1.0081 8828TIP3 H283059 5.363 2.973 10.411 0.0890 0.1556 0.3430 8829TIP3 OH283060 1.075 1.144 3.597 -0.0876 -0.6940 -0.2011 8829TIP3 H183061 1.103 1.151 3.505 -1.7938 0.6027 -0.6839 8829TIP3 H283062 1.063 1.235 3.625 -0.6858 -1.1091 0.9494 8830TIP3 OH283063 7.639 5.055 3.661 -0.4655 -0.6893 -0.3806 8830TIP3 H183064 7.696 5.105 3.602 -1.4078 0.9771 0.0575 8830TIP3 H283065 7.673 4.966 3.657 1.0414 -0.1097 -1.5118 8831TIP3 OH283066 7.668 11.340 1.405 0.1103 -0.1028 0.1284 8831TIP3 H183067 7.755 11.353 1.368 -0.0071 1.9793 0.4739 8831TIP3 H283068 7.685 11.317 1.497 0.3587 2.0888 0.7054 8832TIP3 OH283069 6.628 4.871 1.388 0.4151 0.0085 -0.0229 8832TIP3 H183070 6.626 4.915 1.303 -1.3761 -0.2924 -0.1710 8832TIP3 H283071 6.592 4.935 1.449 2.6393 0.6082 0.7566 8833TIP3 OH283072 6.089 3.354 11.920 -0.1058 -0.0020 0.3642 8833TIP3 H183073 6.089 3.389 11.831 0.8829 0.5482 0.5670 8833TIP3 H283074 6.006 3.308 11.928 -0.5008 0.5231 -0.6167 8834TIP3 OH283075 2.374 4.058 11.335 -0.0068 0.3231 -0.2669 8834TIP3 H183076 2.302 3.996 11.343 0.2910 -0.1507 -1.0706 8834TIP3 H283077 2.417 4.057 11.420 -0.1460 -0.4117 -0.1990 8835TIP3 OH283078 3.632 2.576 0.493 -0.2267 0.5089 0.7792 8835TIP3 H183079 3.559 2.515 0.477 0.0855 -0.3323 2.3121 8835TIP3 H283080 3.711 2.524 0.478 0.0805 1.2435 -0.2652 8836TIP3 OH283081 2.568 2.537 11.732 0.5065 -0.7611 0.5972 8836TIP3 H183082 2.533 2.615 11.689 0.1565 0.1803 2.4963 8836TIP3 H283083 2.600 2.569 11.817 2.1776 -2.3366 0.6265 8837TIP3 OH283084 1.434 11.466 1.419 0.1422 -0.4421 -0.1910 8837TIP3 H183085 1.479 11.546 1.391 0.8527 -0.8048 -0.0946 8837TIP3 H283086 1.504 11.407 1.445 -0.4368 -0.7348 0.7151 8838TIP3 OH283087 4.056 5.709 10.494 -0.0660 -0.6698 0.4403 8838TIP3 H183088 4.044 5.656 10.573 1.0872 -0.4373 0.8043 8838TIP3 H283089 4.091 5.792 10.527 -0.5022 -0.2101 -0.2438 8839TIP3 OH283090 3.649 0.166 4.571 -0.2291 0.6218 0.1172 8839TIP3 H183091 3.714 0.193 4.637 0.4560 -0.6591 -0.0034 8839TIP3 H283092 3.570 0.214 4.595 0.4778 1.4402 0.8895 8840TIP3 OH283093 6.156 2.326 10.797 -0.3328 -0.3307 0.1671 8840TIP3 H183094 6.070 2.333 10.839 -0.5534 1.1726 -0.4834 8840TIP3 H283095 6.136 2.308 10.705 -0.0691 1.9048 -0.3852 8841TIP3 OH283096 5.197 1.560 0.240 -0.1607 -0.3308 0.2850 8841TIP3 H183097 5.285 1.562 0.204 -0.9870 -0.0605 -1.8911 8841TIP3 H283098 5.169 1.652 0.242 -0.9536 -0.5289 -0.6488 8842TIP3 OH283099 4.231 3.273 0.319 -0.2638 -0.5185 0.3402 8842TIP3 H183100 4.172 3.226 0.259 -0.7171 -0.2000 0.5354 8842TIP3 H283101 4.173 3.324 0.375 0.1707 -0.6664 0.9338 8843TIP3 OH283102 9.010 1.014 10.365 0.2081 0.3040 0.4464 8843TIP3 H183103 8.977 1.061 10.288 1.8879 3.9594 1.7701 8843TIP3 H283104 8.938 0.956 10.390 -1.2091 0.5843 -2.5329 8844TIP3 OH283105 5.648 0.616 9.845 -0.7466 -0.0578 0.2738 8844TIP3 H183106 5.693 0.674 9.906 2.6201 -0.1864 -1.8323 8844TIP3 H283107 5.716 0.557 9.813 -0.7390 2.7009 -6.7128 8845TIP3 OH283108 9.586 10.415 0.783 -0.1784 0.1312 0.1159 8845TIP3 H183109 9.536 10.460 0.715 -1.9305 -1.6307 0.1352 8845TIP3 H283110 9.630 10.485 0.831 -0.9652 1.6112 -1.2165 8846TIP3 OH283111 2.431 3.476 2.664 0.1785 -0.3036 -0.1223 8846TIP3 H183112 2.382 3.403 2.626 -1.7586 1.1326 -0.4898 8846TIP3 H283113 2.509 3.483 2.609 0.0219 -1.5896 -0.5546 8847TIP3 OH283114 8.059 0.238 0.587 -0.0800 0.0028 0.2827 8847TIP3 H183115 8.137 0.195 0.620 -0.0223 -0.3213 -0.2542 8847TIP3 H283116 7.993 0.225 0.655 -0.0410 -0.8772 0.1584 8848TIP3 OH283117 4.085 5.946 8.585 -0.3422 0.4472 0.0862 8848TIP3 H183118 4.106 5.853 8.577 0.0971 0.6573 -1.7305 8848TIP3 H283119 4.168 5.987 8.608 -0.3987 0.4479 0.2842 8849TIP3 OH283120 2.745 5.420 10.012 0.8812 0.0369 0.1887 8849TIP3 H183121 2.723 5.463 9.929 0.3182 -0.5321 0.0277 8849TIP3 H283122 2.787 5.488 10.064 -1.0746 1.1603 0.4032 8850TIP3 OH283123 5.299 3.200 13.559 -0.2342 -0.1816 0.0946 8850TIP3 H183124 5.232 3.223 13.624 -1.9298 -0.1785 -1.5594 8850TIP3 H283125 5.251 3.152 13.492 2.0301 -3.0234 0.3224 8851TIP3 OH283126 7.425 9.829 1.759 -0.2789 0.3796 0.3122 8851TIP3 H183127 7.471 9.747 1.778 -2.1022 -1.0306 -0.9757 8851TIP3 H283128 7.333 9.803 1.750 -0.7963 2.4470 -0.9795 8852TIP3 OH283129 6.139 0.839 11.979 0.1007 -0.3102 0.2378 8852TIP3 H183130 6.214 0.780 11.976 1.4510 1.2985 0.6058 8852TIP3 H283131 6.098 0.830 11.893 1.9530 0.2542 -0.7602 8853TIP3 OH283132 10.668 5.307 11.130 -0.0343 0.2309 -0.3626 8853TIP3 H183133 10.665 5.240 11.062 -1.4206 -0.1660 0.0636 8853TIP3 H283134 10.757 5.341 11.126 0.6818 -1.6090 -0.6095 8854TIP3 OH283135 0.995 9.445 10.669 -1.2329 -0.0948 0.0559 8854TIP3 H183136 0.971 9.355 10.691 -2.5264 -0.1085 -1.2354 8854TIP3 H283137 0.989 9.448 10.573 -2.4756 1.6933 0.1411 8855TIP3 OH283138 11.301 8.424 9.080 -0.3129 -0.5725 -0.0450 8855TIP3 H183139 11.373 8.403 9.022 -1.3479 0.7249 -1.8925 8855TIP3 H283140 11.223 8.419 9.025 -1.3580 0.5501 1.2472 8856TIP3 OH283141 2.045 3.380 12.803 0.0788 -0.6469 -0.4176 8856TIP3 H183142 1.987 3.452 12.778 0.1913 0.1088 1.3324 8856TIP3 H283143 2.072 3.340 12.721 -1.4644 0.1435 -1.3447 8857TIP3 OH283144 4.313 0.970 9.307 0.1471 0.4663 0.4102 8857TIP3 H183145 4.279 0.894 9.260 0.8304 -0.3941 1.2737 8857TIP3 H283146 4.240 1.032 9.308 0.1509 0.6070 -1.9111 8858TIP3 OH283147 8.113 1.677 0.276 0.0972 0.1753 -0.2005 8858TIP3 H183148 8.162 1.677 0.194 -2.2908 -0.7710 -1.7206 8858TIP3 H283149 8.065 1.759 0.276 -2.5380 -1.2634 -1.5204 8859TIP3 OH283150 0.304 5.817 9.334 0.3054 0.9240 -0.4893 8859TIP3 H183151 0.281 5.780 9.249 1.7036 0.6936 -0.7982 8859TIP3 H283152 0.376 5.877 9.315 -0.3649 2.0232 0.3387 8860TIP3 OH283153 0.759 7.906 2.182 -0.2851 -0.2155 -0.4589 8860TIP3 H183154 0.782 7.987 2.137 1.1246 -0.1990 0.2385 8860TIP3 H283155 0.820 7.902 2.256 -1.5034 -1.0211 0.5344 8861TIP3 OH283156 1.734 10.195 2.406 0.1791 -0.1006 0.4570 8861TIP3 H183157 1.742 10.149 2.322 1.0579 0.0497 0.4541 8861TIP3 H283158 1.698 10.129 2.465 -1.4493 0.0787 -0.2711 8862TIP3 OH283159 0.239 9.884 12.788 -0.1901 0.7547 0.7762 8862TIP3 H183160 0.244 9.790 12.771 1.4081 0.3780 2.8672 8862TIP3 H283161 0.159 9.912 12.745 0.2926 -1.1719 -1.5789 8863TIP3 OH283162 5.133 0.444 10.075 -0.2612 -0.1689 0.3727 8863TIP3 H183163 5.190 0.371 10.052 -1.4134 -1.4775 1.5061 8863TIP3 H283164 5.119 0.436 10.169 -2.6322 -0.1704 0.0885 8864TIP3 OH283165 6.500 10.294 1.916 -0.0681 -0.2667 -0.1037 8864TIP3 H183166 6.498 10.230 1.986 -0.6165 -1.0664 -0.8287 8864TIP3 H283167 6.535 10.247 1.841 -0.6287 0.2285 -0.6890 8865TIP3 OH283168 6.341 4.225 11.716 0.3486 0.0440 0.0544 8865TIP3 H183169 6.270 4.289 11.705 -1.1167 -1.2354 1.4033 8865TIP3 H283170 6.317 4.153 11.658 -0.2995 -1.0143 1.5651 8866TIP3 OH283171 5.078 11.473 10.628 0.1455 -0.1260 0.1644 8866TIP3 H183172 5.145 11.539 10.640 1.1000 -0.7228 -1.5292 8866TIP3 H283173 5.070 11.430 10.713 2.9822 -1.0212 0.0502 8867TIP3 OH283174 1.919 5.735 13.429 0.1701 0.2191 -0.1149 8867TIP3 H183175 1.884 5.750 13.342 -2.1952 0.2082 0.7623 8867TIP3 H283176 1.914 5.820 13.472 -0.3352 -0.1350 0.5464 8868TIP3 OH283177 1.390 4.697 3.305 -0.0149 -0.3053 0.3847 8868TIP3 H183178 1.306 4.737 3.330 0.9366 1.0695 1.5378 8868TIP3 H283179 1.389 4.696 3.209 0.1029 3.0564 0.2443 8869TIP3 OH283180 11.185 9.022 3.201 0.0428 -0.3978 -0.0328 8869TIP3 H183181 11.191 9.026 3.297 -1.1005 1.6040 0.0044 8869TIP3 H283182 11.267 8.979 3.174 1.2051 0.5812 1.7452 8870TIP3 OH283183 7.530 3.660 0.054 -0.1893 -0.3097 0.3573 8870TIP3 H183184 7.624 3.646 0.056 0.0129 0.2942 -1.8752 8870TIP3 H283185 7.493 3.587 0.103 1.4150 -0.8120 0.8607 8871TIP3 OH283186 0.099 6.170 13.119 -0.0721 -0.2128 -0.1337 8871TIP3 H183187 0.168 6.223 13.079 0.0043 -1.0377 -1.1322 8871TIP3 H283188 0.017 6.211 13.090 -0.0207 0.4380 0.6033 8872TIP3 OH283189 7.054 3.550 10.284 0.1814 0.4440 -0.3967 8872TIP3 H183190 7.006 3.469 10.268 -0.0686 0.6856 -0.8882 8872TIP3 H283191 7.042 3.601 10.204 0.4089 0.9288 -0.1247 8873TIP3 OH283192 11.461 10.519 9.530 0.3643 0.2046 0.0933 8873TIP3 H183193 11.379 10.471 9.516 1.5554 -2.4493 1.5272 8873TIP3 H283194 11.445 10.606 9.492 -2.1610 -1.0767 -2.0857 8874TIP3 OH283195 7.390 2.089 4.826 -0.5247 0.2121 0.1353 8874TIP3 H183196 7.363 2.010 4.871 0.1968 0.0761 0.3454 8874TIP3 H283197 7.362 2.076 4.735 2.5851 -1.8448 -0.6692 8875TIP3 OH283198 6.825 9.598 0.835 -0.4854 0.6757 0.1688 8875TIP3 H183199 6.738 9.632 0.853 0.0411 1.2018 1.9111 8875TIP3 H283200 6.848 9.548 0.913 0.0415 -1.0570 -1.0373 8876TIP3 OH283201 10.614 9.660 1.622 0.5710 -0.0881 -0.0715 8876TIP3 H183202 10.540 9.713 1.593 0.4282 -0.4196 -0.3179 8876TIP3 H283203 10.576 9.576 1.647 1.1078 -1.1286 -2.4626 8877TIP3 OH283204 4.309 4.988 0.958 -0.0414 -0.0547 -0.4058 8877TIP3 H183205 4.323 4.924 0.888 0.5035 1.1005 -1.3855 8877TIP3 H283206 4.266 5.062 0.916 -1.5511 -0.1137 0.9054 8878TIP3 OH283207 6.409 8.837 0.792 -0.7650 -0.1337 -0.0109 8878TIP3 H183208 6.488 8.887 0.811 -0.6491 0.2183 -1.2785 8878TIP3 H283209 6.427 8.750 0.826 -0.2597 0.2296 0.6622 8879TIP3 OH283210 10.659 7.613 10.919 -0.1647 0.1763 -0.5419 8879TIP3 H183211 10.634 7.521 10.932 -0.6257 0.0205 -2.3290 8879TIP3 H283212 10.752 7.616 10.941 -0.6623 -0.1720 1.8968 8880TIP3 OH283213 10.017 9.174 12.099 -0.3724 0.4425 -0.1767 8880TIP3 H183214 10.014 9.262 12.136 1.3188 -0.5496 2.7056 8880TIP3 H283215 9.957 9.123 12.153 -1.2784 -0.2370 -1.7611 8881TIP3 OH283216 6.284 11.478 12.552 -0.1760 -0.4497 0.7285 8881TIP3 H183217 6.248 11.440 12.632 1.8962 -1.4341 1.2668 8881TIP3 H283218 6.230 11.556 12.536 -1.0464 -0.5811 2.7186 8882TIP3 OH283219 0.857 8.284 3.511 -0.1048 -0.3109 0.1334 8882TIP3 H183220 0.766 8.265 3.486 -0.4557 0.4137 0.8167 8882TIP3 H283221 0.851 8.365 3.562 0.8331 -0.6933 0.8713 8883TIP3 OH283222 8.985 7.617 10.493 -0.2669 0.5593 -0.5987 8883TIP3 H183223 9.024 7.529 10.499 -0.6893 0.4667 1.3249 8883TIP3 H283224 8.891 7.601 10.484 -0.6230 0.7596 2.0943 8884TIP3 OH283225 5.641 7.220 13.267 0.3048 0.1602 -0.0830 8884TIP3 H183226 5.716 7.275 13.292 0.8331 -0.0754 -1.0847 8884TIP3 H283227 5.615 7.177 13.348 1.3738 0.1136 0.2494 8885TIP3 OH283228 11.370 1.365 11.859 -0.0435 -0.0254 -0.0808 8885TIP3 H183229 11.354 1.289 11.802 -0.3593 1.6237 -2.3474 8885TIP3 H283230 11.465 1.370 11.866 0.0320 0.1925 -1.1342 8886TIP3 OH283231 6.389 7.529 11.547 -0.0956 0.0286 -0.1594 8886TIP3 H183232 6.426 7.609 11.584 -1.7197 1.5913 -1.7287 8886TIP3 H283233 6.448 7.507 11.475 -0.0517 0.2708 -0.1999 8887TIP3 OH283234 1.295 0.485 11.342 -0.1381 -0.3912 0.2641 8887TIP3 H183235 1.274 0.457 11.253 -0.6370 0.5920 0.0593 8887TIP3 H283236 1.220 0.539 11.369 1.0373 1.2799 0.3861 8888TIP3 OH283237 1.686 1.979 13.401 0.1990 -0.5056 -0.2545 8888TIP3 H183238 1.688 1.940 13.314 -2.6495 0.7680 -1.0242 8888TIP3 H283239 1.736 2.060 13.392 -0.2475 -0.2787 -0.8078 8889TIP3 OH283240 6.728 0.844 9.899 -0.0304 -0.2750 -0.7794 8889TIP3 H183241 6.639 0.851 9.864 -0.4073 -1.7159 -0.2006 8889TIP3 H283242 6.782 0.892 9.836 -1.1381 0.1652 -1.4341 8890TIP3 OH283243 5.538 9.663 9.577 -0.6450 -0.0363 -0.2946 8890TIP3 H183244 5.496 9.607 9.642 1.0819 0.2062 1.0935 8890TIP3 H283245 5.537 9.610 9.497 -0.2231 -1.5740 0.6513 8891TIP3 OH283246 3.846 5.999 10.471 -0.1513 0.1829 0.4437 8891TIP3 H183247 3.803 5.923 10.511 -2.5075 1.0047 -0.3007 8891TIP3 H283248 3.938 5.989 10.491 -0.0245 -3.9160 -1.2428 8892TIP3 OH283249 10.284 6.911 0.917 -0.4474 0.3957 0.5630 8892TIP3 H183250 10.203 6.898 0.967 0.7554 0.2490 2.5830 8892TIP3 H283251 10.290 7.005 0.905 -2.0869 0.2859 -1.7547 8893TIP3 OH283252 4.704 6.727 11.023 0.8488 0.2284 0.1362 8893TIP3 H183253 4.757 6.770 11.091 1.1714 0.7510 -0.4263 8893TIP3 H283254 4.626 6.696 11.069 0.7759 1.1148 0.6384 8894TIP3 OH283255 1.868 4.368 8.815 0.1041 -0.0142 -0.3768 8894TIP3 H183256 1.951 4.413 8.834 -1.2823 2.3352 0.5331 8894TIP3 H283257 1.861 4.370 8.720 0.2401 1.4595 -0.3708 8895TIP3 OH283258 6.175 2.637 12.667 -0.0639 0.0318 0.5144 8895TIP3 H183259 6.237 2.691 12.618 -0.6338 -0.5140 -0.8671 8895TIP3 H283260 6.225 2.605 12.742 0.6075 1.5239 0.7449 8896TIP3 OH283261 1.168 1.764 0.590 0.5225 0.0020 -0.1023 8896TIP3 H183262 1.185 1.845 0.638 0.0564 0.9822 -1.5052 8896TIP3 H283263 1.143 1.794 0.502 1.5668 -1.6978 -1.0289 8897TIP3 OH283264 0.533 2.388 11.597 0.1557 0.8406 -0.2278 8897TIP3 H183265 0.446 2.376 11.559 -0.0787 0.8274 0.3024 8897TIP3 H283266 0.538 2.482 11.616 0.1745 0.8094 -0.0733 8898TIP3 OH283267 0.199 0.397 13.192 -0.3992 -0.5812 -0.3052 8898TIP3 H183268 0.271 0.451 13.226 -1.6175 1.5110 -0.8253 8898TIP3 H283269 0.242 0.322 13.153 1.2840 -1.3337 2.6350 8899TIP3 OH283270 3.826 2.666 0.188 -0.4893 -0.1860 0.3946 8899TIP3 H183271 3.757 2.600 0.183 -0.5102 -0.0905 -1.1261 8899TIP3 H283272 3.784 2.746 0.155 -0.2394 0.4033 1.4704 8900TIP3 OH283273 6.054 7.244 12.444 -0.1312 -0.2296 0.0536 8900TIP3 H183274 5.969 7.278 12.471 -0.5357 -1.4877 0.4381 8900TIP3 H283275 6.115 7.316 12.461 -1.3381 1.3641 -1.9258 8901TIP3 OH283276 1.857 4.873 3.941 -0.2552 -0.5024 0.2003 8901TIP3 H183277 1.884 4.956 3.980 1.2574 -0.6828 -0.3910 8901TIP3 H283278 1.835 4.895 3.851 0.6026 -0.7965 -0.0932 8902TIP3 OH283279 2.031 1.105 0.164 0.4407 0.0668 0.2116 8902TIP3 H183280 1.948 1.110 0.211 0.7792 -1.8823 1.1232 8902TIP3 H283281 2.093 1.071 0.228 1.2148 -1.4336 -1.2575 8903TIP3 OH283282 1.076 -0.001 13.437 0.7023 0.5198 0.2834 8903TIP3 H183283 1.147 -0.025 13.378 0.4022 0.6356 -0.1305 8903TIP3 H283284 1.119 0.043 13.510 1.0245 0.8504 -0.1056 8904TIP3 OH283285 10.095 11.363 4.080 -0.2677 0.5971 0.0201 8904TIP3 H183286 10.014 11.316 4.101 -0.0432 0.0490 -0.3214 8904TIP3 H283287 10.074 11.455 4.096 -0.0936 0.2494 2.7208 8905TIP3 OH283288 6.437 0.269 12.132 -0.3345 0.5324 -0.2698 8905TIP3 H183289 6.458 0.221 12.212 0.5034 1.6402 0.2098 8905TIP3 H283290 6.485 0.224 12.063 -0.4855 -0.0026 -0.0282 8906TIP3 OH283291 6.575 2.645 12.115 -0.1178 -0.0612 -0.2686 8906TIP3 H183292 6.645 2.581 12.120 -0.3826 -0.2419 1.7227 8906TIP3 H283293 6.547 2.643 12.023 0.3139 -2.3144 -0.4029 8907TIP3 OH283294 4.051 2.957 10.003 0.5108 -0.7423 -0.2895 8907TIP3 H183295 4.043 3.049 10.027 -1.1594 -0.9680 0.1358 8907TIP3 H283296 4.146 2.941 9.998 0.8204 0.8563 0.1165 8908TIP3 OH283297 3.659 2.832 12.637 0.0925 0.0730 0.7107 8908TIP3 H183298 3.754 2.825 12.640 0.0314 -0.7310 0.9869 8908TIP3 H283299 3.636 2.808 12.547 0.2341 1.5054 0.2778 8909TIP3 OH283300 6.554 9.124 9.447 -0.0183 -0.2596 -0.1190 8909TIP3 H183301 6.637 9.138 9.493 -0.6765 -0.9932 1.3896 8909TIP3 H283302 6.508 9.059 9.501 -2.8233 2.2581 0.7940 8910TIP3 OH283303 0.189 10.579 9.182 0.1234 0.2378 -0.2714 8910TIP3 H183304 0.148 10.493 9.176 1.1285 -0.1494 -4.0338 8910TIP3 H283305 0.279 10.560 9.209 0.1761 0.2015 -0.4771 8911TIP3 OH283306 4.869 0.360 8.703 -0.6143 0.0660 0.3411 8911TIP3 H183307 4.833 0.324 8.622 -2.4204 2.0018 0.1715 8911TIP3 H283308 4.868 0.455 8.689 0.0516 0.3867 2.2225 8912TIP3 OH283309 5.735 0.318 11.359 0.5263 -0.7587 0.1835 8912TIP3 H183310 5.674 0.385 11.329 1.5515 -0.5805 -1.6505 8912TIP3 H283311 5.786 0.361 11.428 -1.4005 -0.9423 1.8236 8913TIP3 OH283312 8.715 8.973 2.723 -0.0027 -0.4863 0.1875 8913TIP3 H183313 8.777 9.046 2.712 0.5367 -0.9443 0.1542 8913TIP3 H283314 8.725 8.921 2.644 -1.4672 0.1864 -0.4824 8914TIP3 OH283315 3.019 2.206 10.963 -0.0187 -0.2068 -0.2267 8914TIP3 H183316 2.939 2.155 10.950 1.1042 -1.2928 -4.1787 8914TIP3 H283317 3.089 2.149 10.930 1.7604 2.5168 -1.5270 8915TIP3 OH283318 2.139 5.672 10.802 0.2439 -0.5535 0.7894 8915TIP3 H183319 2.075 5.651 10.870 -1.9065 0.0456 -0.9607 8915TIP3 H283320 2.171 5.587 10.772 0.0138 -0.8656 1.4057 8916TIP3 OH283321 0.856 0.150 13.495 -0.0826 0.1243 0.1954 8916TIP3 H183322 0.930 0.100 13.461 -1.2437 -1.3750 -0.2306 8916TIP3 H283323 0.895 0.231 13.527 1.5197 0.0629 -1.4541 8917TIP3 OH283324 3.892 0.330 1.153 0.1711 -0.2549 0.2898 8917TIP3 H183325 3.820 0.288 1.107 0.1994 0.2992 -0.2802 8917TIP3 H283326 3.854 0.361 1.234 -0.3549 0.4452 -0.2128 8918TIP3 OH283327 3.501 8.450 0.163 0.3584 0.0883 0.1202 8918TIP3 H183328 3.555 8.408 0.229 -1.2466 -2.3372 -0.0101 8918TIP3 H283329 3.452 8.516 0.211 1.9666 1.0167 0.5767 8919TIP3 OH283330 5.851 1.587 1.238 0.0474 0.1693 -0.0005 8919TIP3 H183331 5.818 1.671 1.204 0.5931 0.0594 -0.8135 8919TIP3 H283332 5.926 1.611 1.292 -1.2434 0.4120 1.7787 8920TIP3 OH283333 5.343 0.885 12.191 0.1218 -0.5581 -0.5222 8920TIP3 H183334 5.359 0.835 12.111 -0.6925 0.9147 -1.6671 8920TIP3 H283335 5.420 0.942 12.200 0.4577 -1.0907 0.0631 8921TIP3 OH283336 1.333 0.248 10.081 0.2759 0.2043 -0.2436 8921TIP3 H183337 1.305 0.239 9.989 -0.2250 -0.4930 -0.0339 8921TIP3 H283338 1.416 0.201 10.085 0.0880 -0.1362 -0.2524 8922TIP3 OH283339 4.437 9.237 0.808 -0.0552 -0.2054 -0.1950 8922TIP3 H183340 4.379 9.182 0.861 -2.1773 -0.1177 -2.2304 8922TIP3 H283341 4.431 9.200 0.720 0.3394 1.8286 -1.1384 8923TIP3 OH283342 9.620 1.235 9.101 -0.3488 -0.1859 0.3688 8923TIP3 H183343 9.636 1.144 9.073 -0.0235 -0.0196 0.0069 8923TIP3 H283344 9.708 1.271 9.116 -0.4061 0.4443 -0.7066 8924TIP3 OH283345 5.843 1.364 11.502 -0.2003 -0.3118 0.5361 8924TIP3 H183346 5.935 1.336 11.509 0.9590 2.3792 -1.7652 8924TIP3 H283347 5.843 1.454 11.533 -1.8837 0.0176 -0.3411 8925TIP3 OH283348 3.996 10.514 1.405 0.1819 0.3947 0.4686 8925TIP3 H183349 4.053 10.567 1.461 0.5183 0.1423 0.3663 8925TIP3 H283350 3.912 10.561 1.405 0.2576 0.5380 0.9646 8926TIP3 OH283351 0.266 1.048 10.219 0.3613 -0.2795 -0.3344 8926TIP3 H183352 0.276 1.000 10.137 -1.9730 -0.1734 -0.7462 8926TIP3 H283353 0.292 0.986 10.287 0.1240 -1.1519 -1.0262 8927TIP3 OH283354 9.407 1.839 1.576 0.0909 -0.0210 -0.2225 8927TIP3 H183355 9.494 1.868 1.604 -0.0345 -0.4634 0.6697 8927TIP3 H283356 9.391 1.759 1.627 -0.8858 0.1145 -0.2962 8928TIP3 OH283357 3.133 6.882 13.386 -0.0771 0.3375 -0.2602 8928TIP3 H183358 3.037 6.881 13.377 -0.4052 -1.5657 2.2427 8928TIP3 H283359 3.162 6.806 13.335 0.2091 1.1788 -1.3995 8929TIP3 OH283360 7.737 2.829 9.172 0.0271 -0.2378 -0.2950 8929TIP3 H183361 7.726 2.860 9.082 0.1348 -3.0364 -1.3479 8929TIP3 H283362 7.824 2.790 9.174 0.9077 1.6271 1.6772 8930TIP3 OH283363 6.657 2.599 11.475 -0.0829 0.6550 -0.9624 8930TIP3 H183364 6.683 2.614 11.384 0.7119 1.2331 -0.6555 8930TIP3 H283365 6.574 2.552 11.469 0.8101 -0.8877 -2.0104 8931TIP3 OH283366 3.599 3.286 10.832 0.6867 -0.3670 -0.5782 8931TIP3 H183367 3.545 3.272 10.909 1.6939 -1.1558 0.0118 8931TIP3 H283368 3.543 3.335 10.772 -0.7332 -1.2910 -0.0615 8932TIP3 OH283369 1.045 8.441 11.095 0.5221 0.0620 0.4856 8932TIP3 H183370 1.088 8.497 11.031 -1.1011 0.2882 -0.4631 8932TIP3 H283371 1.087 8.356 11.084 0.5632 0.2057 -0.6174 8933TIP3 OH283372 2.815 6.678 9.782 0.5367 0.4290 0.9759 8933TIP3 H183373 2.881 6.746 9.772 0.7147 0.3436 1.5052 8933TIP3 H283374 2.839 6.611 9.718 0.2566 0.9443 0.3340 8934TIP3 OH283375 0.690 2.334 3.736 -0.7385 -0.2608 0.0864 8934TIP3 H183376 0.669 2.241 3.729 1.1328 -0.7785 0.6391 8934TIP3 H283377 0.704 2.349 3.829 2.4143 -0.3327 -0.2728 8935TIP3 OH283378 10.137 0.079 11.683 -0.0209 0.2894 -0.4413 8935TIP3 H183379 10.196 0.125 11.624 0.6648 -0.2826 -0.2101 8935TIP3 H283380 10.052 0.120 11.668 0.0898 0.0244 -1.9727 8936TIP3 OH283381 3.299 6.422 12.981 -0.3459 0.4113 0.0271 8936TIP3 H183382 3.268 6.510 12.963 -0.8916 -0.0225 -1.2690 8936TIP3 H283383 3.231 6.365 12.946 0.9157 -0.5424 -0.9948 8937TIP3 OH283384 9.977 9.113 10.581 0.5218 -0.3866 0.0517 8937TIP3 H183385 9.958 9.043 10.644 2.1915 -0.3393 0.6445 8937TIP3 H283386 9.962 9.072 10.495 -2.3165 -0.2990 0.3909 8938TIP3 OH283387 10.089 11.010 0.374 -0.3521 -0.0432 -0.1450 8938TIP3 H183388 10.019 10.989 0.436 -1.1802 0.2408 -0.9594 8938TIP3 H283389 10.057 11.088 0.328 1.6253 1.7047 1.2209 8939TIP3 OH283390 1.767 2.389 12.175 0.2984 -1.0027 0.0644 8939TIP3 H183391 1.824 2.466 12.185 -0.1688 -0.4753 -1.1610 8939TIP3 H283392 1.679 2.425 12.174 0.0621 -1.5858 -0.3100 8940TIP3 OH283393 1.865 9.153 11.260 0.2498 0.5813 0.1572 8940TIP3 H183394 1.898 9.107 11.337 -1.6425 -0.7897 0.2033 8940TIP3 H283395 1.775 9.176 11.282 -0.2654 0.3402 -1.5354 8941TIP3 OH283396 7.176 7.538 9.390 0.2071 -0.0476 -0.9181 8941TIP3 H183397 7.091 7.512 9.425 0.6541 -0.9847 -0.4917 8941TIP3 H283398 7.156 7.586 9.310 -0.7096 -0.4972 -0.9662 8942TIP3 OH283399 3.381 0.450 10.842 0.8086 0.1790 -0.1854 8942TIP3 H183400 3.390 0.475 10.750 2.9237 -0.2167 -0.1297 8942TIP3 H283401 3.425 0.365 10.849 -0.6424 -0.5213 0.9157 8943TIP3 OH283402 10.938 8.133 11.246 -0.4845 0.5572 -0.1575 8943TIP3 H183403 10.967 8.051 11.288 -0.8542 -0.5225 -1.9214 8943TIP3 H283404 10.850 8.148 11.282 -1.5361 -1.3169 -1.7175 8944TIP3 OH283405 2.010 9.996 10.835 -0.3665 0.3709 -0.2796 8944TIP3 H183406 2.025 9.953 10.919 0.5106 0.1524 -0.5383 8944TIP3 H283407 1.914 9.998 10.826 -0.4671 0.3207 0.6736 8945TIP3 OH283408 2.805 3.499 9.206 0.2585 -0.8653 0.5006 8945TIP3 H183409 2.758 3.551 9.140 -0.7779 -1.5613 0.6562 8945TIP3 H283410 2.848 3.564 9.261 0.4878 -0.2408 -0.3885 8946TIP3 OH283411 11.126 5.162 4.633 0.5714 -0.2765 0.6102 8946TIP3 H183412 11.041 5.125 4.657 1.0486 -1.8641 -0.0322 8946TIP3 H283413 11.122 5.253 4.664 -0.9269 -0.6365 1.5843 8947TIP3 OH283414 4.973 5.144 10.499 0.1807 -0.3510 0.1157 8947TIP3 H183415 5.021 5.127 10.580 -0.1345 1.4468 0.7192 8947TIP3 H283416 4.997 5.234 10.475 -1.2601 -0.1536 -0.7069 8948TIP3 OH283417 2.246 6.445 2.238 0.5522 0.0381 0.0019 8948TIP3 H183418 2.188 6.411 2.171 0.6776 -2.5589 1.0851 8948TIP3 H283419 2.199 6.432 2.320 1.0762 1.6000 0.5998 8949TIP3 OH283420 0.165 10.536 12.995 0.2229 -0.5198 0.1547 8949TIP3 H183421 0.139 10.446 12.976 -2.7956 0.1165 0.8535 8949TIP3 H283422 0.229 10.557 12.926 0.3074 -2.8457 -0.5730 8950TIP3 OH283423 2.708 0.705 11.479 0.3656 -0.5770 -0.1141 8950TIP3 H183424 2.708 0.713 11.384 -1.9887 -0.1700 -0.1225 8950TIP3 H283425 2.724 0.612 11.495 0.9810 -0.6164 -0.8614 8951TIP3 OH283426 5.332 1.397 4.171 0.0327 -0.3347 -0.0311 8951TIP3 H183427 5.322 1.373 4.079 -0.9469 -1.4279 0.3337 8951TIP3 H283428 5.412 1.352 4.199 -0.6282 -1.4749 0.0890 8952TIP3 OH283429 4.978 0.936 1.632 0.4000 0.3458 -0.1877 8952TIP3 H183430 5.068 0.920 1.601 0.6603 -1.5874 1.3304 8952TIP3 H283431 4.988 1.000 1.702 0.9087 -1.1538 1.1847 8953TIP3 OH283432 11.533 4.246 9.712 -0.0086 -0.5779 0.5630 8953TIP3 H183433 11.551 4.197 9.631 -0.7015 0.6315 -0.3659 8953TIP3 H283434 11.438 4.237 9.725 0.0035 -0.2488 0.8909 8954TIP3 OH283435 6.797 1.673 11.968 0.2791 0.5158 -0.0424 8954TIP3 H183436 6.772 1.723 11.890 -0.0047 -0.1762 -0.4034 8954TIP3 H283437 6.773 1.583 11.947 0.5193 0.2715 0.7154 8955TIP3 OH283438 1.663 2.393 1.428 -0.2362 -0.3892 0.1203 8955TIP3 H183439 1.748 2.378 1.469 -0.1838 0.8389 0.5061 8955TIP3 H283440 1.662 2.336 1.351 1.0638 -0.1660 -0.0690 8956TIP3 OH283441 7.887 9.573 0.822 -0.2987 0.3615 0.3161 8956TIP3 H183442 7.795 9.571 0.796 -0.2086 0.8570 -0.0641 8956TIP3 H283443 7.912 9.665 0.812 0.4490 0.0976 -0.3429 8957TIP3 OH283444 7.809 11.280 11.398 0.0092 -0.0614 0.5526 8957TIP3 H183445 7.873 11.260 11.466 1.0762 -2.0708 -0.9406 8957TIP3 H283446 7.836 11.365 11.363 1.8459 -0.8316 0.0141 8958TIP3 OH283447 10.501 11.352 8.896 0.2227 -0.2201 0.1133 8958TIP3 H183448 10.467 11.303 8.822 -2.3858 0.9119 0.4280 8958TIP3 H283449 10.511 11.441 8.863 -1.0886 0.3281 1.0604 8959TIP3 OH283450 4.080 2.376 9.351 0.4106 -0.0623 -0.2385 8959TIP3 H183451 4.012 2.442 9.340 0.1706 -0.2611 0.0443 8959TIP3 H283452 4.110 2.387 9.441 1.6634 0.8872 -0.7409 8960TIP3 OH283453 4.805 1.741 1.174 -0.3298 -0.0391 0.5490 8960TIP3 H183454 4.843 1.679 1.237 1.5979 -2.3666 -2.6068 8960TIP3 H283455 4.880 1.789 1.140 -0.8183 -0.9361 -1.9861 8961TIP3 OH283456 7.934 3.600 13.319 -0.1344 -0.3974 -0.2047 8961TIP3 H183457 7.986 3.675 13.290 0.8879 -0.8646 0.3673 8961TIP3 H283458 7.850 3.638 13.344 0.5162 0.6374 0.4903 8962TIP3 OH283459 10.051 9.457 1.225 0.3445 -0.0265 0.2871 8962TIP3 H183460 10.129 9.416 1.262 0.4452 -0.3075 -0.2207 8962TIP3 H283461 10.077 9.481 1.136 1.0954 3.3645 1.2697 8963TIP3 OH283462 2.467 4.685 12.899 -0.2116 0.1913 0.5050 8963TIP3 H183463 2.427 4.607 12.859 0.5279 0.7941 -1.5263 8963TIP3 H283464 2.539 4.651 12.951 -0.5776 -0.5578 0.5369 8964TIP3 OH283465 4.410 5.644 12.738 -0.1370 -0.1997 -0.2806 8964TIP3 H183466 4.500 5.656 12.768 -0.7446 -0.0784 1.6388 8964TIP3 H283467 4.400 5.705 12.665 1.5648 -0.8266 -1.0750 8965TIP3 OH283468 1.866 3.131 11.744 0.1256 0.0482 -0.5425 8965TIP3 H183469 1.874 3.075 11.667 0.7539 0.1139 -0.5287 8965TIP3 H283470 1.775 3.118 11.773 0.2417 -0.9265 -0.5644 8966TIP3 OH283471 0.496 4.968 9.887 0.2696 0.1258 -0.2175 8966TIP3 H183472 0.469 5.059 9.903 -1.1750 -0.0327 -1.5181 8966TIP3 H283473 0.509 4.964 9.792 -0.7175 -1.2655 -0.3166 8967TIP3 OH283474 0.443 2.753 9.456 -0.1481 -0.3238 0.0740 8967TIP3 H183475 0.450 2.811 9.380 1.6384 -1.0509 -0.3868 8967TIP3 H283476 0.518 2.776 9.511 -0.0142 -1.4654 0.3929 8968TIP3 OH283477 6.191 1.175 11.777 -0.1177 -0.3641 -0.1665 8968TIP3 H183478 6.240 1.099 11.808 0.5703 -0.8328 -2.2434 8968TIP3 H283479 6.182 1.231 11.854 -0.1716 -2.2761 1.2873 8969TIP3 OH283480 7.167 9.291 1.500 -0.0228 0.2265 0.2674 8969TIP3 H183481 7.107 9.361 1.476 0.8020 1.1154 0.7301 8969TIP3 H283482 7.166 9.289 1.595 1.6271 1.1396 0.3383 8970TIP3 OH283483 3.155 7.349 10.032 0.1826 0.0245 0.5684 8970TIP3 H183484 3.105 7.392 10.101 -0.9140 -0.7746 0.2928 8970TIP3 H283485 3.090 7.320 9.969 1.1926 1.3085 -1.1725 8971TIP3 OH283486 5.347 11.063 12.746 -0.1074 -0.2011 -0.7792 8971TIP3 H183487 5.304 11.014 12.676 -0.6256 -0.8902 0.0076 8971TIP3 H283488 5.419 11.006 12.775 -0.0451 -0.0295 -0.5937 8972TIP3 OH283489 7.077 9.862 2.984 -1.0539 -0.2400 0.1205 8972TIP3 H183490 7.066 9.940 2.929 -1.8738 0.7862 1.6500 8972TIP3 H283491 7.056 9.789 2.926 -0.9578 0.7229 -1.1756 8973TIP3 OH283492 5.096 11.301 10.843 -1.0924 0.5550 -0.1843 8973TIP3 H183493 5.097 11.216 10.887 0.2770 1.1407 0.9727 8973TIP3 H283494 5.114 11.365 10.911 1.7456 1.4536 -1.6336 8974TIP3 OH283495 10.745 9.570 10.014 0.3405 -0.8251 -0.1722 8974TIP3 H183496 10.753 9.481 10.048 0.2958 -0.1662 1.6845 8974TIP3 H283497 10.802 9.623 10.070 0.5502 0.2914 -1.3826 8975TIP3 OH283498 8.308 4.194 8.618 0.6300 0.0175 -0.5675 8975TIP3 H183499 8.248 4.228 8.553 1.2229 -1.1820 -1.7937 8975TIP3 H283500 8.367 4.266 8.638 0.8021 0.2280 -1.8122 8976TIP3 OH283501 7.036 9.683 2.771 -0.3668 0.1769 -0.0851 8976TIP3 H183502 6.978 9.626 2.720 0.5122 0.0423 -0.9533 8976TIP3 H283503 7.077 9.740 2.706 0.8742 -0.0847 0.4528 8977TIP3 OH283504 6.455 10.826 9.658 0.3478 0.1814 -0.4334 8977TIP3 H183505 6.475 10.766 9.731 -1.1075 1.5195 1.1483 8977TIP3 H283506 6.436 10.768 9.584 -3.4504 -1.5824 1.6152 8978TIP3 OH283507 11.307 4.518 0.243 -0.1689 -0.2758 0.1570 8978TIP3 H183508 11.284 4.502 0.335 1.2811 2.5471 1.1495 8978TIP3 H283509 11.263 4.600 0.221 1.0844 0.1248 -1.0042 8979TIP3 OH283510 5.062 0.397 13.482 0.0734 -0.0988 -0.0147 8979TIP3 H183511 5.100 0.467 13.535 1.6580 -1.7983 1.2231 8979TIP3 H283512 4.970 0.422 13.473 0.7606 2.6691 -0.5968 8980TIP3 OH283513 2.443 1.131 12.310 0.1161 -0.4615 -0.3792 8980TIP3 H183514 2.489 1.107 12.390 -0.0071 0.8451 0.1072 8980TIP3 H283515 2.351 1.135 12.335 0.1477 0.5948 -0.4200 8981TIP3 OH283516 2.568 0.714 11.971 0.4579 -0.5051 -0.5033 8981TIP3 H183517 2.651 0.719 11.924 0.1294 0.2468 -1.0160 8981TIP3 H283518 2.592 0.721 12.063 1.0790 -1.6341 -0.5605 8982TIP3 OH283519 2.247 9.327 11.204 0.4536 -0.0943 0.3070 8982TIP3 H183520 2.298 9.407 11.188 0.6136 -0.2971 -0.1967 8982TIP3 H283521 2.191 9.349 11.278 -0.0028 0.7107 -0.2736 8983TIP3 OH283522 1.627 4.001 13.254 -0.1147 0.1084 -0.3973 8983TIP3 H183523 1.572 3.923 13.266 0.4016 0.0490 2.1839 8983TIP3 H283524 1.687 3.977 13.183 0.1218 -1.9252 0.4302 8984TIP3 OH283525 10.140 1.261 12.939 0.3250 0.0011 -0.1129 8984TIP3 H183526 10.136 1.190 13.002 -1.2264 0.5127 0.4154 8984TIP3 H283527 10.233 1.282 12.932 0.6350 -0.8812 1.0638 8985TIP3 OH283528 10.805 2.357 11.033 -0.7783 -0.0210 -0.1016 8985TIP3 H183529 10.841 2.419 11.097 0.6800 0.3691 -1.2497 8985TIP3 H283530 10.814 2.271 11.074 0.8784 0.1430 -0.0725 8986TIP3 OH283531 9.998 8.521 10.997 -0.2316 -0.4285 -0.0198 8986TIP3 H183532 9.984 8.551 10.907 0.4458 -0.0655 -0.0090 8986TIP3 H283533 10.092 8.506 11.003 0.5134 3.6302 1.8165 8987TIP3 OH283534 3.583 0.156 4.286 -0.4556 0.2100 -0.1705 8987TIP3 H183535 3.655 0.136 4.226 -1.7799 1.8837 -2.4528 8987TIP3 H283536 3.627 0.183 4.367 1.4435 -0.0670 -1.0529 8988TIP3 OH283537 3.085 8.194 12.795 0.2536 1.1675 0.0878 8988TIP3 H183538 3.001 8.161 12.764 0.5624 0.8554 -0.4329 8988TIP3 H283539 3.063 8.257 12.863 -0.3790 0.5467 0.4677 8989TIP3 OH283540 8.193 5.077 11.003 -0.1560 0.0545 0.4812 8989TIP3 H183541 8.211 5.148 11.065 -0.8145 -1.8412 3.0408 8989TIP3 H283542 8.098 5.067 11.004 -0.2514 0.3411 -1.3906 8990TIP3 OH283543 7.921 8.718 12.686 -0.1325 -0.5410 0.4042 8990TIP3 H183544 7.939 8.627 12.662 0.5419 -0.0211 -1.2260 8990TIP3 H283545 7.997 8.745 12.736 1.2669 0.0607 -1.9219 8991TIP3 OH283546 5.277 2.608 4.114 -0.3363 0.6922 0.0797 8991TIP3 H183547 5.251 2.521 4.143 -0.1508 -0.0598 -1.8132 8991TIP3 H283548 5.342 2.591 4.045 -0.2419 2.3234 -0.2718 8992TIP3 OH283549 8.869 0.799 12.143 -0.0503 0.0412 0.3774 8992TIP3 H183550 8.905 0.863 12.203 0.1316 0.3530 -0.0592 8992TIP3 H283551 8.899 0.714 12.176 2.6183 0.3746 -0.9659 8993TIP3 OH283552 4.331 9.130 12.272 0.1013 0.1591 0.5202 8993TIP3 H183553 4.274 9.154 12.199 1.0284 -2.2273 -1.1244 8993TIP3 H283554 4.326 9.205 12.332 -2.2928 1.3470 -0.9927 8994TIP3 OH283555 0.188 5.776 13.084 -0.4523 -0.1327 0.2355 8994TIP3 H183556 0.109 5.799 13.133 0.6644 -0.1015 2.1209 8994TIP3 H283557 0.224 5.701 13.131 0.4299 -0.4101 -0.8418 8995TIP3 OH283558 4.615 11.491 9.096 0.4902 -0.0362 -0.4050 8995TIP3 H183559 4.676 11.544 9.149 1.3923 -0.7219 -0.7282 8995TIP3 H283560 4.663 11.476 9.014 -0.4092 -0.0067 -0.9454 8996TIP3 OH283561 1.283 3.620 11.599 0.6263 0.2830 0.2851 8996TIP3 H183562 1.358 3.598 11.655 0.7526 -0.8220 -0.2867 8996TIP3 H283563 1.316 3.688 11.540 0.9091 0.4451 0.6264 8997TIP3 OH283564 0.669 10.177 11.237 -0.3777 0.0001 -0.8802 8997TIP3 H183565 0.725 10.225 11.298 -1.3263 -1.4266 1.2379 8997TIP3 H283566 0.730 10.137 11.175 0.8104 -0.1177 0.3179 8998TIP3 OH283567 6.997 0.768 12.276 0.3351 -0.1442 -0.4653 8998TIP3 H183568 7.091 0.772 12.291 0.3605 -2.1598 0.2167 8998TIP3 H283569 6.958 0.778 12.363 -0.0965 0.5017 -0.7206 8999TIP3 OH283570 8.005 4.236 1.581 -0.9324 -0.6180 -0.1780 8999TIP3 H183571 8.056 4.278 1.650 -0.8777 -1.7620 0.4987 8999TIP3 H283572 8.069 4.219 1.511 -0.9679 0.4441 -0.4774 9000TIP3 OH283573 0.580 10.013 2.163 -0.3027 0.2119 0.2699 9000TIP3 H183574 0.506 10.059 2.202 0.1938 0.1944 1.2486 9000TIP3 H283575 0.657 10.046 2.209 0.3054 0.1969 -0.7002 9001TIP3 OH283576 3.370 6.862 12.203 0.2374 0.0582 0.9283 9001TIP3 H183577 3.427 6.790 12.178 0.9829 0.4832 1.3698 9001TIP3 H283578 3.337 6.839 12.289 -2.4320 -1.4654 -0.3652 9002TIP3 OH283579 0.806 10.933 11.744 0.3517 -0.2863 0.1741 9002TIP3 H183580 0.869 10.891 11.803 -0.1988 -0.9013 0.3391 9002TIP3 H283581 0.860 10.982 11.682 0.9559 -0.0582 0.8678 9003TIP3 OH283582 8.058 0.536 9.013 0.1140 -0.4423 -0.3592 9003TIP3 H183583 8.079 0.518 8.921 -0.5111 -1.8595 -0.2364 9003TIP3 H283584 7.965 0.518 9.021 -0.0549 0.6427 0.3410 9004TIP3 OH283585 7.894 11.520 11.288 -0.0669 0.1967 -0.6837 9004TIP3 H183586 7.824 11.558 11.234 -0.4785 -0.0605 -0.3301 9004TIP3 H283587 7.945 11.596 11.316 -0.7298 0.4824 -0.2042 9005TIP3 OH283588 8.702 1.223 10.142 -0.1187 -0.2108 -0.2614 9005TIP3 H183589 8.657 1.214 10.225 0.9323 -0.4984 0.2877 9005TIP3 H283590 8.686 1.140 10.096 -1.0072 0.0918 -0.5162 9006TIP3 OH283591 0.016 4.670 11.088 -0.0633 0.0302 -0.1462 9006TIP3 H183592 0.018 4.761 11.117 0.1644 0.3108 -1.0283 9006TIP3 H283593 0.091 4.661 11.029 -1.1620 -0.2011 -1.5663 9007TIP3 OH283594 8.296 7.737 11.898 -0.1576 -0.0016 0.4424 9007TIP3 H183595 8.345 7.771 11.973 1.3091 -0.3162 -0.3323 9007TIP3 H283596 8.359 7.684 11.850 -1.4210 -0.8597 -0.3340 9008TIP3 OH283597 7.293 2.225 9.968 -0.1869 0.3859 -0.2239 9008TIP3 H183598 7.251 2.212 9.884 -0.9880 1.3867 -0.0003 9008TIP3 H283599 7.365 2.162 9.970 0.4814 1.0319 -2.0796 9009TIP3 OH283600 6.746 3.710 9.881 -0.1507 0.2375 -0.2078 9009TIP3 H183601 6.727 3.792 9.927 1.2088 0.4793 -0.0246 9009TIP3 H283602 6.703 3.643 9.934 0.6409 0.6135 0.9702 9010TIP3 OH283603 2.715 2.223 13.347 -0.1733 0.3465 -0.0199 9010TIP3 H183604 2.758 2.270 13.276 -0.5982 -1.8524 -1.8517 9010TIP3 H283605 2.768 2.144 13.360 -0.9264 -0.0032 1.0944 9011TIP3 OH283606 10.877 3.190 1.718 0.1359 -0.7651 0.8866 9011TIP3 H183607 10.802 3.139 1.749 -1.1736 0.1579 -0.6065 9011TIP3 H283608 10.868 3.275 1.760 -0.4771 -0.1905 -0.3740 9012TIP3 OH283609 6.561 2.201 0.108 -0.6108 -0.2066 0.2223 9012TIP3 H183610 6.472 2.233 0.096 -0.7005 -0.8816 -1.0769 9012TIP3 H283611 6.557 2.146 0.186 -1.7534 -1.6276 -0.7939 9013TIP3 OH283612 4.751 11.069 12.340 -0.0940 -0.1905 -0.1409 9013TIP3 H183613 4.663 11.080 12.304 -0.5093 0.4050 1.0193 9013TIP3 H283614 4.768 11.150 12.387 2.0400 0.7345 -2.2859 9014TIP3 OH283615 4.370 1.471 12.382 0.2284 0.0580 -0.4401 9014TIP3 H183616 4.306 1.416 12.338 0.2566 1.9316 -3.0770 9014TIP3 H283617 4.452 1.453 12.336 0.8585 0.2432 0.5750 9015TIP3 OH283618 1.000 10.587 1.340 0.2017 0.5831 0.5552 9015TIP3 H183619 0.963 10.514 1.290 -1.1284 2.4125 -1.3213 9015TIP3 H283620 1.001 10.557 1.430 -1.0292 -1.4663 -0.0455 9016TIP3 OH283621 10.242 5.634 1.918 0.2440 0.0861 -0.0357 9016TIP3 H183622 10.309 5.614 1.984 -1.0611 -0.9355 1.0368 9016TIP3 H283623 10.291 5.652 1.838 1.8299 0.2766 0.9444 9017TIP3 OH283624 9.470 7.342 4.827 0.1641 -0.5286 0.0531 9017TIP3 H183625 9.464 7.361 4.733 0.1918 -0.4792 0.0613 9017TIP3 H283626 9.535 7.404 4.860 1.1140 -1.4038 -0.1280 9018TIP3 OH283627 8.189 2.097 3.468 0.1844 -0.3899 -0.3542 9018TIP3 H183628 8.106 2.111 3.513 -0.2625 -1.0339 -0.9590 9018TIP3 H283629 8.253 2.145 3.521 -0.0112 -2.5245 1.9830 9019TIP3 OH283630 0.952 10.297 3.594 -0.1562 0.2551 -0.1298 9019TIP3 H183631 0.879 10.305 3.655 1.3793 0.5224 1.7896 9019TIP3 H283632 0.960 10.384 3.555 0.4474 0.8989 1.3235 9020TIP3 OH283633 2.857 2.158 11.245 -0.9912 0.1132 0.1600 9020TIP3 H183634 2.808 2.237 11.225 -0.8451 0.2056 0.1612 9020TIP3 H283635 2.912 2.183 11.320 -2.2368 -0.5064 1.3186 9021TIP3 OH283636 3.825 0.464 13.546 0.1172 -0.1774 -0.1390 9021TIP3 H183637 3.881 0.479 13.622 0.6412 0.4818 -0.6450 9021TIP3 H283638 3.752 0.525 13.557 0.7810 0.7368 -0.7408 9022TIP3 OH283639 3.350 2.059 10.933 0.0203 -0.0019 -0.2526 9022TIP3 H183640 3.406 1.984 10.952 0.6884 0.8251 1.2044 9022TIP3 H283641 3.286 2.026 10.870 0.4580 -1.7084 0.1508 9023TIP3 OH283642 2.415 1.404 12.085 -0.0244 -0.6653 -0.4288 9023TIP3 H183643 2.499 1.437 12.116 0.4279 -1.3505 -0.8953 9023TIP3 H283644 2.428 1.389 11.992 -0.6432 -0.8305 -0.4898 9024TIP3 OH283645 0.999 10.523 12.826 -0.1245 0.4749 -0.2389 9024TIP3 H183646 0.936 10.455 12.850 1.4509 -0.5268 1.4242 9024TIP3 H283647 0.962 10.604 12.861 -0.8304 0.0354 0.0568 9025TIP3 OH283648 2.985 1.541 9.571 0.6040 0.2538 -0.8455 9025TIP3 H183649 3.046 1.605 9.607 3.5845 -2.6128 -0.3635 9025TIP3 H283650 2.961 1.577 9.485 0.7849 2.7450 0.0740 9026TIP3 OH283651 8.384 0.502 9.367 0.2710 0.3201 0.2738 9026TIP3 H183652 8.473 0.478 9.393 0.7558 0.5911 -1.0181 9026TIP3 H283653 8.374 0.592 9.397 1.3104 1.0941 -1.5158 9027TIP3 OH283654 11.588 3.335 11.943 -0.3523 0.3018 0.1840 9027TIP3 H183655 11.611 3.416 11.987 -0.3241 0.0984 0.5485 9027TIP3 H283656 11.492 3.339 11.933 -0.3883 0.2278 0.5032 9028TIP3 OH283657 9.509 7.125 0.192 -0.1801 -0.1281 0.4332 9028TIP3 H183658 9.420 7.156 0.205 -0.7233 -0.9986 -0.9294 9028TIP3 H283659 9.544 7.181 0.122 1.1466 1.6387 2.3881 9029TIP3 OH283660 3.452 0.881 12.118 -0.5485 0.2299 -0.0068 9029TIP3 H183661 3.399 0.948 12.162 -1.6035 -2.2190 2.7099 9029TIP3 H283662 3.390 0.834 12.063 -0.2899 0.0587 -0.1534 9030TIP3 OH283663 2.534 3.543 10.534 -0.1222 0.5288 -0.0121 9030TIP3 H183664 2.503 3.619 10.485 -0.6647 0.6691 0.5329 9030TIP3 H283665 2.579 3.580 10.610 -0.0467 0.3088 0.0527 9031TIP3 OH283666 4.715 7.963 12.911 -0.3378 0.5904 0.3903 9031TIP3 H183667 4.640 7.925 12.957 0.3895 0.1735 1.2677 9031TIP3 H283668 4.752 8.025 12.973 1.2922 -0.7595 0.8382 9032TIP3 OH283669 2.344 10.181 12.616 -0.6884 -0.0105 0.9846 9032TIP3 H183670 2.344 10.222 12.703 -0.2448 0.5528 0.7273 9032TIP3 H283671 2.262 10.210 12.577 0.2556 1.8623 0.2619 9033TIP3 OH283672 10.978 5.450 0.947 -0.3976 0.1913 -0.2532 9033TIP3 H183673 10.997 5.501 0.869 -0.8605 -0.4157 -0.7754 9033TIP3 H283674 10.955 5.515 1.014 -1.6295 0.6451 -1.0855 9034TIP3 OH283675 3.553 3.261 11.596 -0.0433 0.1576 -0.2206 9034TIP3 H183676 3.602 3.187 11.559 1.0375 0.7311 0.0075 9034TIP3 H283677 3.564 3.252 11.691 -0.9757 -0.0903 -0.1290 9035TIP3 OH283678 9.779 7.748 2.333 0.1407 0.5218 0.0096 9035TIP3 H183679 9.826 7.828 2.357 3.1376 -1.2478 0.4485 9035TIP3 H283680 9.781 7.694 2.412 -0.3575 -0.6631 -0.7590 9036TIP3 OH283681 0.878 2.624 10.648 0.0539 -0.2118 -0.2005 9036TIP3 H183682 0.824 2.588 10.579 0.6797 0.9476 -1.3421 9036TIP3 H283683 0.868 2.719 10.639 -0.5599 -0.0301 1.8846 9037TIP3 OH283684 4.946 3.608 9.552 0.1764 0.1750 0.7165 9037TIP3 H183685 4.894 3.646 9.482 -0.8407 1.1634 1.9568 9037TIP3 H283686 5.037 3.629 9.529 -0.2488 1.9693 0.5264 9038TIP3 OH283687 3.083 11.398 0.730 0.5676 0.5728 0.1884 9038TIP3 H183688 3.064 11.480 0.684 -0.3746 0.0798 -0.3119 9038TIP3 H283689 3.131 11.426 0.808 -1.9821 1.8852 1.4028 9039TIP3 OH283690 8.352 3.503 4.582 -0.7252 0.3768 -0.1802 9039TIP3 H183691 8.347 3.434 4.516 1.4165 1.6012 -1.7596 9039TIP3 H283692 8.372 3.456 4.663 -3.7036 -1.1927 -0.2030 9040TIP3 OH283693 7.055 4.349 9.712 -0.5242 0.2831 -0.4789 9040TIP3 H183694 7.043 4.438 9.680 0.5170 0.1093 -1.4114 9040TIP3 H283695 7.149 4.334 9.707 -0.5628 -0.5038 0.6972 9041TIP3 OH283696 6.439 1.313 10.140 0.3618 -0.2687 -0.3261 9041TIP3 H183697 6.468 1.263 10.216 -0.0977 -0.7427 -0.4658 9041TIP3 H283698 6.463 1.259 10.064 -0.8229 -0.6471 -0.4485 9042TIP3 OH283699 6.368 11.095 9.686 0.3782 0.2721 0.1783 9042TIP3 H183700 6.455 11.135 9.693 0.5107 -0.0563 0.4362 9042TIP3 H283701 6.386 11.004 9.662 0.2838 -0.6775 3.2544 9043TIP3 OH283702 10.882 8.332 13.530 -0.0496 0.6158 -0.3525 9043TIP3 H183703 10.972 8.319 13.562 -0.3505 -1.3322 -0.1537 9043TIP3 H283704 10.863 8.424 13.547 1.2997 0.6384 1.2536 9044TIP3 OH283705 0.394 9.000 2.025 -0.0264 0.2237 -0.2325 9044TIP3 H183706 0.371 8.974 1.937 -1.5581 -0.1481 0.2534 9044TIP3 H283707 0.458 8.934 2.054 2.8571 2.0137 -2.0615 9045TIP3 OH283708 8.093 11.132 11.213 -0.4121 0.2210 -0.1467 9045TIP3 H183709 8.104 11.217 11.256 0.4467 0.4380 -0.7736 9045TIP3 H283710 8.166 11.079 11.246 -0.8933 -0.2521 0.1753 9046TIP3 OH283711 7.656 4.284 10.037 -0.1776 0.7760 -0.2656 9046TIP3 H183712 7.665 4.190 10.020 0.4647 0.2244 2.6139 9046TIP3 H283713 7.737 4.322 10.004 0.7441 -0.1201 0.8609 9047TIP3 OH283714 8.744 8.022 9.414 -0.3190 0.2573 -0.7429 9047TIP3 H183715 8.735 8.097 9.472 -1.5803 -0.3380 -0.1054 9047TIP3 H283716 8.813 7.968 9.453 -1.9274 -0.7104 0.9425 9048TIP3 OH283717 9.950 11.557 0.312 -0.2602 -0.2046 -0.0071 9048TIP3 H183718 9.908 11.516 0.387 0.8005 -1.0934 0.1103 9048TIP3 H283719 9.877 11.582 0.255 -1.0154 -0.4501 0.8303 9049TIP3 OH283720 10.806 0.051 0.584 -0.5513 -0.2933 -0.5604 9049TIP3 H183721 10.808 -0.040 0.553 -0.4343 -0.2218 -0.7682 9049TIP3 H283722 10.892 0.064 0.624 -1.3153 -0.9328 1.4136 9050TIP3 OH283723 5.675 0.415 9.400 0.1179 0.0837 1.0979 9050TIP3 H183724 5.729 0.444 9.472 1.3807 -0.7701 0.5255 9050TIP3 H283725 5.737 0.389 9.331 -1.0339 1.2598 -0.4691 9051TIP3 OH283726 0.244 1.138 1.814 -0.0325 0.2627 0.4490 9051TIP3 H183727 0.190 1.205 1.855 -0.5495 0.4401 -0.5009 9051TIP3 H283728 0.272 1.082 1.887 -1.2982 0.2978 0.9822 9052TIP3 OH283729 8.937 2.380 0.695 -0.0275 0.1623 -0.2427 9052TIP3 H183730 8.920 2.325 0.771 1.4070 1.8794 1.4570 9052TIP3 H283731 9.012 2.339 0.651 0.6726 0.4082 0.6890 9053TIP3 OH283732 3.104 2.944 9.211 0.3697 -0.0573 0.2520 9053TIP3 H183733 3.181 2.934 9.267 -0.5557 -1.2584 1.3484 9053TIP3 H283734 3.033 2.969 9.270 -0.5658 -1.0438 -0.4111 9054TIP3 OH283735 0.102 6.074 2.695 -0.1385 -0.0786 -0.0338 9054TIP3 H183736 0.020 6.033 2.668 0.7074 -2.4494 0.7280 9054TIP3 H283737 0.153 6.084 2.614 -0.5178 -0.1626 -0.2823 9055TIP3 OH283738 5.581 0.500 0.668 -0.3116 0.1259 0.0754 9055TIP3 H183739 5.575 0.555 0.589 0.5653 0.0682 -0.0359 9055TIP3 H283740 5.608 0.415 0.635 -0.2485 0.0195 0.4094 9056TIP3 OH283741 6.607 4.078 11.301 -0.0328 0.3175 -0.2840 9056TIP3 H183742 6.602 4.172 11.287 -0.1530 0.0805 -2.0609 9056TIP3 H283743 6.694 4.054 11.270 -0.5128 -0.3377 -1.1677 9057TIP3 OH283744 11.384 7.076 11.866 0.5182 0.5645 -0.3023 9057TIP3 H183745 11.434 6.996 11.847 0.5607 0.6658 -0.6106 9057TIP3 H283746 11.428 7.144 11.816 2.5480 1.4646 2.4810 9058TIP3 OH283747 5.308 4.007 13.194 -0.8458 -0.4616 -0.4240 9058TIP3 H183748 5.308 4.009 13.098 0.1309 -0.2305 -0.4291 9058TIP3 H283749 5.401 4.009 13.218 -1.0453 -1.4575 0.5110 9059TIP3 OH283750 9.972 0.654 2.455 0.5430 0.2323 -0.0095 9059TIP3 H183751 10.057 0.633 2.494 0.4975 0.7331 0.3653 9059TIP3 H283752 9.994 0.701 2.375 0.6236 0.7495 0.3080 9060TIP3 OH283753 10.232 3.535 0.108 0.0586 -0.0908 0.4382 9060TIP3 H183754 10.309 3.550 0.164 0.2669 -1.1455 0.4492 9060TIP3 H283755 10.249 3.589 0.031 0.0026 0.9905 1.1634 9061TIP3 OH283756 5.501 2.651 0.129 0.5943 -0.0104 0.0423 9061TIP3 H183757 5.580 2.703 0.143 1.5690 -1.8243 1.9508 9061TIP3 H283758 5.439 2.684 0.194 -0.2934 1.4167 -1.4594 9062TIP3 OH283759 7.396 1.283 1.148 -0.7094 0.3358 0.0334 9062TIP3 H183760 7.326 1.349 1.145 0.0187 1.1029 -1.7720 9062TIP3 H283761 7.463 1.317 1.088 -0.5079 -2.2858 -1.3625 9063TIP3 OH283762 8.743 11.301 13.179 -0.7319 0.1955 0.0872 9063TIP3 H183763 8.803 11.226 13.182 -1.1416 -0.1148 0.8943 9063TIP3 H283764 8.715 11.306 13.087 0.4751 0.3150 -0.2895 9064TIP3 OH283765 4.737 0.671 8.900 -0.1198 -0.2665 -0.3533 9064TIP3 H183766 4.790 0.640 8.827 -1.6007 -1.8460 -0.8108 9064TIP3 H283767 4.647 0.649 8.877 -0.6951 -0.2942 1.6776 9065TIP3 OH283768 5.199 0.474 0.475 0.2607 -0.4645 0.8534 9065TIP3 H183769 5.137 0.487 0.403 0.6645 -3.2059 -0.1070 9065TIP3 H283770 5.254 0.553 0.473 -0.8072 0.3035 -0.7323 9066TIP3 OH283771 5.526 3.676 13.054 -0.1404 -0.6119 0.0006 9066TIP3 H183772 5.448 3.667 13.110 -0.7942 -0.1519 -0.8105 9066TIP3 H283773 5.495 3.656 12.966 1.2009 -2.7434 -0.0398 9067TIP3 OH283774 11.051 0.826 9.677 0.7132 -0.3392 -0.0593 9067TIP3 H183775 11.033 0.920 9.682 -0.3963 -0.4611 -1.2696 9067TIP3 H283776 11.050 0.796 9.768 0.2159 0.6660 0.2777 9068TIP3 OH283777 11.552 9.860 1.664 -0.1576 0.7868 -0.0848 9068TIP3 H183778 11.538 9.921 1.736 -0.5124 1.4483 -0.6950 9068TIP3 H283779 11.464 9.836 1.635 -0.1254 2.7026 -2.0660 9069TIP3 OH283780 7.595 3.296 2.458 0.1048 0.9118 -0.0970 9069TIP3 H183781 7.688 3.304 2.437 0.1992 0.8800 0.2987 9069TIP3 H283782 7.557 3.251 2.382 0.4777 0.6080 -0.1052 9070TIP3 OH283783 2.928 1.680 11.789 0.1399 0.6133 0.0840 9070TIP3 H183784 2.914 1.694 11.695 -3.0598 0.3397 0.4242 9070TIP3 H283785 2.925 1.768 11.827 2.7598 0.8669 -0.1178 9071TIP3 OH283786 11.300 0.427 2.939 -0.0050 0.5406 0.2068 9071TIP3 H183787 11.370 0.404 3.000 1.5518 0.2466 -1.6037 9071TIP3 H283788 11.243 0.350 2.937 1.2812 -0.4426 -0.4940 9072TIP3 OH283789 6.020 4.749 0.676 -1.3885 0.1037 0.0080 9072TIP3 H183790 5.982 4.690 0.611 0.1863 1.3039 -2.1204 9072TIP3 H283791 6.032 4.831 0.628 1.1655 0.6105 1.4054 9073TIP3 OH283792 5.767 3.461 9.514 -0.4523 -0.1162 -0.3817 9073TIP3 H183793 5.835 3.464 9.582 1.1667 -0.5255 -1.8871 9073TIP3 H283794 5.782 3.378 9.469 -1.1041 0.3941 -1.5960 9074TIP3 OH283795 5.637 10.678 3.992 -0.9883 1.0773 -0.1358 9074TIP3 H183796 5.685 10.728 3.926 -0.5712 1.8045 0.6882 9074TIP3 H283797 5.602 10.603 3.945 -2.4148 2.5976 -1.6391 9075TIP3 OH283798 11.457 1.668 10.963 0.0182 -0.4899 0.1392 9075TIP3 H183799 11.491 1.635 11.046 -0.4062 -0.8810 0.1657 9075TIP3 H283800 11.423 1.755 10.984 -1.6517 -1.2559 0.7849 9076TIP3 OH283801 4.870 1.584 11.690 0.8417 -0.3063 -0.8200 9076TIP3 H183802 4.912 1.499 11.671 -0.3518 -0.7616 -1.5542 9076TIP3 H283803 4.853 1.581 11.784 -1.4805 -2.0277 -1.2003 9077TIP3 OH283804 3.399 10.504 8.605 0.0534 0.1180 0.5375 9077TIP3 H183805 3.306 10.493 8.627 -0.1245 0.9713 0.2315 9077TIP3 H283806 3.401 10.512 8.510 0.4226 0.2972 0.5582 9078TIP3 OH283807 1.931 4.523 9.292 0.2709 -0.5298 0.6525 9078TIP3 H183808 1.912 4.450 9.233 -0.7245 0.5708 -0.4238 9078TIP3 H283809 1.886 4.500 9.373 0.1403 -1.1941 0.4018 9079TIP3 OH283810 10.890 1.482 0.381 0.1200 0.2359 0.1026 9079TIP3 H183811 10.922 1.540 0.450 -0.5260 -0.3985 0.9652 9079TIP3 H283812 10.815 1.528 0.344 0.0308 0.2652 0.3167 9080TIP3 OH283813 5.379 1.486 0.034 -0.3875 0.3863 0.3867 9080TIP3 H183814 5.434 1.430 0.088 -1.0780 -0.3393 0.3518 9080TIP3 H283815 5.371 1.438 -0.049 -0.2879 0.9458 0.0433 9081TIP3 OH283816 3.141 4.643 0.458 -0.2341 -0.6092 0.4916 9081TIP3 H183817 3.169 4.679 0.374 1.6308 -1.4050 0.7241 9081TIP3 H283818 3.095 4.715 0.500 1.9601 1.0500 0.2656 9082TIP3 OH283819 7.338 10.175 13.203 0.5361 0.4731 -0.3086 9082TIP3 H183820 7.245 10.188 13.221 0.5804 0.6343 -0.1947 9082TIP3 H283821 7.379 10.258 13.227 0.7356 0.3405 -0.1836 9083TIP3 OH283822 5.158 11.422 11.118 -0.0566 -0.7948 0.3771 9083TIP3 H183823 5.062 11.414 11.116 -0.0017 -1.4565 -1.0785 9083TIP3 H283824 5.185 11.373 11.195 -0.8700 -0.9165 0.5968 9084TIP3 OH283825 4.371 9.021 10.200 0.4583 0.6350 0.2633 9084TIP3 H183826 4.277 9.035 10.211 0.0428 -2.1126 0.9173 9084TIP3 H283827 4.379 8.971 10.118 1.7791 3.8615 -1.7858 9085TIP3 OH283828 7.989 5.260 12.913 0.2433 0.4642 -0.0775 9085TIP3 H183829 7.968 5.175 12.872 1.9139 0.0991 -0.2280 9085TIP3 H283830 7.921 5.319 12.880 -0.8691 -0.7627 -0.0971 9086TIP3 OH283831 4.994 2.027 10.080 0.3227 0.1094 0.1357 9086TIP3 H183832 4.917 2.002 10.133 1.2583 0.0517 1.5185 9086TIP3 H283833 4.968 2.110 10.039 -0.2218 0.4682 1.1664 9087TIP3 OH283834 7.462 3.597 12.033 -0.1950 -0.6024 0.3992 9087TIP3 H183835 7.448 3.663 12.101 1.5559 -0.0391 0.2807 9087TIP3 H283836 7.464 3.514 12.080 -1.8254 -0.5468 0.6304 9088TIP3 OH283837 10.275 4.226 11.906 0.5294 0.1530 -0.2615 9088TIP3 H183838 10.232 4.205 11.989 2.5915 -0.0912 0.8150 9088TIP3 H283839 10.235 4.166 11.843 -0.0942 -0.6549 0.8630 9089TIP3 OH283840 3.859 6.706 4.374 0.1867 0.1118 0.1826 9089TIP3 H183841 3.826 6.783 4.329 0.4725 -0.8254 -1.7105 9089TIP3 H283842 3.918 6.664 4.311 -0.7979 -2.2483 0.7146 9090TIP3 OH283843 6.534 3.571 11.122 -0.0795 0.1206 -0.2406 9090TIP3 H183844 6.598 3.503 11.141 -0.7468 -0.3119 0.5698 9090TIP3 H283845 6.564 3.647 11.172 -0.1274 -0.0475 0.0485 9091TIP3 OH283846 5.465 10.760 9.050 -0.1979 0.3654 -0.0691 9091TIP3 H183847 5.547 10.761 9.101 -0.3849 1.0831 0.2348 9091TIP3 H283848 5.472 10.682 8.996 -0.3912 -0.9392 1.7036 9092TIP3 OH283849 4.780 3.872 2.072 0.6344 0.3950 0.0746 9092TIP3 H183850 4.763 3.850 2.164 -0.4777 -1.6356 -0.5733 9092TIP3 H283851 4.759 3.966 2.066 -0.2882 0.3244 1.6467 9093TIP3 OH283852 8.574 7.807 2.591 0.0813 -0.1191 0.8352 9093TIP3 H183853 8.633 7.846 2.656 -0.2003 -2.4358 2.6220 9093TIP3 H283854 8.626 7.739 2.549 -0.4174 -0.1607 0.2761 9094TIP3 OH283855 7.286 4.137 10.634 0.0386 0.3832 0.5160 9094TIP3 H183856 7.284 4.056 10.583 0.8084 -0.7077 2.1321 9094TIP3 H283857 7.199 4.143 10.673 -0.1522 0.5676 0.0717 9095TIP3 OH283858 4.857 6.130 10.529 -0.9983 -0.5311 0.4907 9095TIP3 H183859 4.934 6.093 10.486 -0.1406 0.6287 0.9783 9095TIP3 H283860 4.783 6.084 10.490 -0.0859 -1.3836 -0.2804 9096TIP3 OH283861 2.215 3.763 1.954 0.1877 0.4124 0.0531 9096TIP3 H183862 2.153 3.745 1.883 0.2273 0.2391 0.0621 9096TIP3 H283863 2.168 3.737 2.033 0.3266 0.1380 0.0471 9097TIP3 OH283864 5.288 7.077 10.068 0.4107 0.0248 -0.3042 9097TIP3 H183865 5.196 7.051 10.061 0.3789 -0.4831 1.4179 9097TIP3 H283866 5.334 7.020 10.006 -0.4365 0.3759 -1.2769 9098TIP3 OH283867 8.351 1.321 10.340 0.4767 0.3015 -0.1870 9098TIP3 H183868 8.427 1.364 10.300 0.9691 0.4853 0.9196 9098TIP3 H283869 8.371 1.319 10.434 -0.5869 -0.2574 0.0401 9099TIP3 OH283870 5.490 2.278 9.774 0.0237 0.2693 -0.6420 9099TIP3 H183871 5.494 2.341 9.702 1.3050 -0.7060 -1.4643 9099TIP3 H283872 5.562 2.217 9.757 -1.2447 -1.5096 0.0516 9100TIP3 OH283873 4.049 4.168 10.695 0.0928 -0.1206 0.0727 9100TIP3 H183874 4.045 4.129 10.608 0.4210 2.0394 -0.9742 9100TIP3 H283875 4.143 4.179 10.712 0.0036 1.2924 -0.2151 9101TIP3 OH283876 9.647 7.911 1.955 0.0593 0.3767 -0.4873 9101TIP3 H183877 9.673 7.843 2.017 -0.9791 -0.9448 -1.4562 9101TIP3 H283878 9.728 7.962 1.940 1.2168 -1.4416 -0.7253 9102TIP3 OH283879 2.822 8.413 13.403 0.3783 0.0106 -0.4416 9102TIP3 H183880 2.850 8.336 13.453 -1.4750 0.3694 1.2758 9102TIP3 H283881 2.741 8.385 13.360 0.8622 0.3601 -1.6132 9103TIP3 OH283882 7.452 7.278 2.525 0.3463 0.0382 0.4645 9103TIP3 H183883 7.485 7.217 2.591 -1.1747 -0.9421 0.3535 9103TIP3 H283884 7.364 7.246 2.503 0.0025 1.5339 -0.5321 9104TIP3 OH283885 10.478 4.469 2.198 0.0616 0.4022 0.4723 9104TIP3 H183886 10.481 4.539 2.263 0.7948 -0.2102 1.1270 9104TIP3 H283887 10.537 4.498 2.129 0.5294 0.3506 0.8411 9105TIP3 OH283888 11.467 9.684 1.912 0.6144 0.6486 -0.3624 9105TIP3 H183889 11.499 9.600 1.877 -1.6806 0.7517 -3.0376 9105TIP3 H283890 11.512 9.750 1.859 -0.5845 0.9161 -1.0884 9106TIP3 OH283891 0.683 3.103 9.975 -0.3779 0.1598 0.3309 9106TIP3 H183892 0.619 3.171 9.954 -1.6202 -1.3270 -0.9439 9106TIP3 H283893 0.641 3.050 10.043 -0.3942 -0.6307 -0.2765 9107TIP3 OH283894 2.375 11.031 12.660 0.0079 -0.2697 0.0491 9107TIP3 H183895 2.414 10.974 12.726 -0.6484 0.1848 0.8417 9107TIP3 H283896 2.329 10.972 12.601 -1.5101 -0.5306 1.4292 9108TIP3 OH283897 7.823 3.727 0.315 0.6410 -0.1512 -0.1779 9108TIP3 H183898 7.829 3.667 0.390 1.4903 0.4001 0.2080 9108TIP3 H283899 7.892 3.791 0.330 -1.0434 1.7064 0.0963 9109TIP3 OH283900 8.070 9.028 11.559 0.0593 -0.3335 0.5865 9109TIP3 H183901 8.127 9.100 11.586 -0.4821 0.0476 0.7300 9109TIP3 H283902 8.036 8.992 11.641 -0.8329 0.2085 0.4688 9110TIP3 OH283903 9.913 10.748 8.664 0.5635 -0.1138 0.4215 9110TIP3 H183904 9.880 10.769 8.577 0.1746 0.0829 0.6151 9110TIP3 H283905 9.843 10.774 8.723 -0.3552 -2.7889 0.6222 9111TIP3 OH283906 7.001 10.399 3.524 0.5205 -0.0708 -0.1075 9111TIP3 H183907 6.986 10.434 3.436 0.8253 0.2631 -0.0299 9111TIP3 H283908 7.023 10.475 3.577 2.0933 -0.4691 -0.1319 9112TIP3 OH283909 11.453 4.590 12.818 -0.2502 0.3587 -0.3789 9112TIP3 H183910 11.444 4.671 12.768 -0.1653 0.9178 0.4989 9112TIP3 H283911 11.522 4.541 12.772 -0.9470 0.3598 -1.4488 9113TIP3 OH283912 6.936 11.069 2.208 -0.0606 0.4401 0.7185 9113TIP3 H183913 7.009 11.008 2.200 -2.3917 -2.8206 2.4374 9113TIP3 H283914 6.914 11.069 2.302 -2.3166 1.2124 0.2585 9114TIP3 OH283915 9.883 9.928 0.410 0.3706 -0.4615 0.4153 9114TIP3 H183916 9.843 10.014 0.416 0.6579 -0.2472 -0.5096 9114TIP3 H283917 9.845 9.889 0.331 1.4041 -0.5428 -0.0698 9115TIP3 OH283918 8.674 1.251 8.809 -0.1740 -0.1549 0.1305 9115TIP3 H183919 8.641 1.296 8.886 0.2034 1.4906 -0.6166 9115TIP3 H283920 8.719 1.319 8.759 -1.5085 -0.8313 -2.1795 9116TIP3 OH283921 10.031 0.258 -0.021 0.0336 -0.2240 -0.5725 9116TIP3 H183922 10.073 0.318 0.040 -0.6623 1.0071 -1.2616 9116TIP3 H283923 9.948 0.236 0.021 1.7349 -3.6926 1.4122 9117TIP3 OH283924 5.108 10.960 11.298 0.0662 -0.2620 0.6597 9117TIP3 H183925 5.126 10.891 11.361 -1.1495 -1.1938 0.0142 9117TIP3 H283926 5.186 10.961 11.241 1.3784 0.8927 2.3631 9118TIP3 OH283927 7.931 2.459 9.963 0.2312 -0.3066 -0.3359 9118TIP3 H183928 7.921 2.405 9.884 -0.0762 -1.5140 0.5054 9118TIP3 H283929 7.877 2.416 10.029 -0.8489 1.6235 0.1085 9119TIP3 OH283930 0.292 4.196 0.814 -0.0073 -0.3222 0.5356 9119TIP3 H183931 0.345 4.274 0.832 -0.0652 -0.5562 1.8137 9119TIP3 H283932 0.203 4.220 0.840 0.2112 -1.2314 2.2488 9120TIP3 OH283933 8.820 5.602 8.802 0.0143 -0.4064 0.3873 9120TIP3 H183934 8.881 5.649 8.746 0.8469 -0.5249 1.1734 9120TIP3 H283935 8.794 5.667 8.869 0.3382 -0.7486 0.8483 9121TIP3 OH283936 2.002 9.090 10.120 0.0987 -0.1191 0.4877 9121TIP3 H183937 1.912 9.118 10.138 -0.5028 -0.4102 -1.7685 9121TIP3 H283938 2.051 9.117 10.197 -1.8814 0.2116 1.7109 9122TIP3 OH283939 4.011 2.014 3.619 0.0214 -0.5606 0.0333 9122TIP3 H183940 3.996 2.068 3.542 -1.0556 0.5797 0.9916 9122TIP3 H283941 4.000 1.924 3.587 0.5912 -0.1780 -1.3269 9123TIP3 OH283942 10.617 6.014 0.785 0.3154 0.1358 1.0744 9123TIP3 H183943 10.535 5.985 0.746 1.1039 -1.2070 0.3340 9123TIP3 H283944 10.593 6.046 0.872 -0.8424 -1.2808 1.2967 9124TIP3 OH283945 4.644 9.534 12.447 0.1419 -0.6633 -0.1030 9124TIP3 H183946 4.588 9.570 12.515 1.4497 0.8336 0.2167 9124TIP3 H283947 4.729 9.524 12.488 1.5518 2.2817 -1.9957 9125TIP3 OH283948 10.383 4.280 9.177 -0.0063 0.3493 -0.2357 9125TIP3 H183949 10.389 4.232 9.095 -1.9492 -0.7667 0.2149 9125TIP3 H283950 10.328 4.356 9.157 -1.4130 -0.5089 0.2348 9126TIP3 OH283951 8.169 7.264 0.142 0.5001 0.2295 -0.0587 9126TIP3 H183952 8.234 7.222 0.085 -0.2773 1.2815 -1.7767 9126TIP3 H283953 8.100 7.198 0.152 -0.3770 0.7765 -2.1502 9127TIP3 OH283954 7.162 1.456 12.358 0.3867 -0.0590 0.4396 9127TIP3 H183955 7.256 1.447 12.373 -0.0798 -1.5320 3.1376 9127TIP3 H283956 7.122 1.434 12.443 -2.3543 1.7187 -0.2568 9128TIP3 OH283957 9.065 3.390 10.365 -0.1525 -0.2271 0.2833 9128TIP3 H183958 9.097 3.414 10.278 -2.0784 -3.3574 -1.4744 9128TIP3 H283959 9.135 3.417 10.424 2.6434 -0.5823 -2.5666 9129TIP3 OH283960 4.836 3.924 13.594 0.2550 0.5148 -0.5207 9129TIP3 H183961 4.903 3.990 13.614 0.0402 0.4890 0.3375 9129TIP3 H283962 4.862 3.847 13.644 -1.1556 0.9553 1.0093 9130TIP3 OH283963 1.690 9.825 13.342 0.0967 0.0175 0.3805 9130TIP3 H183964 1.775 9.816 13.385 0.4369 -1.0620 -0.4872 9130TIP3 H283965 1.707 9.885 13.269 -0.5632 2.1593 1.8775 9131TIP3 OH283966 0.798 2.614 11.960 0.3819 -0.7041 0.1516 9131TIP3 H183967 0.730 2.679 11.976 -0.5293 -1.3073 -1.0175 9131TIP3 H283968 0.750 2.538 11.926 1.6255 -1.2038 -0.5536 9132TIP3 OH283969 5.116 3.269 8.819 -0.1410 0.6282 -0.1287 9132TIP3 H183970 5.086 3.178 8.809 0.4158 0.0387 2.6377 9132TIP3 H283971 5.192 3.275 8.761 -1.0845 -0.1608 -1.5189 9133TIP3 OH283972 7.358 6.662 4.213 0.0426 0.5110 -0.3825 9133TIP3 H183973 7.315 6.740 4.248 0.2894 0.1437 0.8148 9133TIP3 H283974 7.337 6.593 4.277 -0.2163 -0.4200 -1.4400 9134TIP3 OH283975 7.335 11.401 0.086 0.4897 -0.3906 -0.5728 9134TIP3 H183976 7.315 11.466 0.019 1.1554 -0.5409 -0.9261 9134TIP3 H283977 7.390 11.447 0.149 -1.1519 0.1091 0.5622 9135TIP3 OH283978 6.102 7.240 3.096 -0.6864 0.0758 -0.3077 9135TIP3 H183979 6.157 7.162 3.104 0.8014 1.1276 0.3562 9135TIP3 H283980 6.048 7.239 3.176 -1.6876 -0.9654 -0.9632 9136TIP3 OH283981 4.613 1.042 1.797 -0.9691 -0.2045 0.5477 9136TIP3 H183982 4.660 1.086 1.867 -0.3651 -1.6564 1.1039 9136TIP3 H283983 4.672 1.045 1.722 -2.0364 2.2902 -0.3143 9137TIP3 OH283984 3.535 3.631 12.050 -0.5740 0.1368 -0.1088 9137TIP3 H183985 3.449 3.665 12.076 -0.4784 1.2856 -1.2003 9137TIP3 H283986 3.564 3.690 11.980 1.1023 -0.2374 0.2261 9138TIP3 OH283987 6.271 11.583 9.403 0.3431 0.2073 0.4760 9138TIP3 H183988 6.322 11.597 9.324 1.6613 -3.9108 0.3436 9138TIP3 H283989 6.336 11.568 9.471 -0.5922 -2.3133 0.9291 9139TIP3 OH283990 4.337 2.528 12.652 -0.3039 -0.3480 -0.1484 9139TIP3 H183991 4.271 2.485 12.597 -1.0570 -0.2442 0.6506 9139TIP3 H283992 4.419 2.517 12.604 -1.0925 0.6400 -1.7937 9140TIP3 OH283993 4.100 8.173 4.449 -0.1622 -0.8990 0.2525 9140TIP3 H183994 4.108 8.091 4.498 0.6834 -1.0779 -0.1642 9140TIP3 H283995 4.160 8.233 4.493 0.3077 -0.9422 -0.3184 9141TIP3 OH283996 11.433 7.002 13.451 -0.3707 -0.6703 -0.0706 9141TIP3 H183997 11.366 7.020 13.386 -0.4333 -0.9153 -0.0747 9141TIP3 H283998 11.409 6.917 13.488 -0.0225 -0.7978 -0.1290 9142TIP3 OH283999 8.121 9.242 0.433 -0.7322 -0.5557 0.2263 9142TIP3 H184000 8.165 9.324 0.452 0.5679 -1.3840 0.9549 9142TIP3 H284001 8.094 9.209 0.519 0.2477 -1.6805 0.1241 9143TIP3 OH284002 4.342 7.520 0.618 -0.7328 0.2996 -0.6710 9143TIP3 H184003 4.406 7.466 0.571 0.3526 1.2572 -0.3179 9143TIP3 H284004 4.264 7.464 0.623 -0.0637 -0.7551 -1.4228 9144TIP3 OH284005 3.632 1.627 11.678 0.0005 -0.0938 0.0595 9144TIP3 H184006 3.701 1.692 11.667 -2.3898 2.9910 1.7290 9144TIP3 H284007 3.593 1.618 11.592 0.1031 1.0624 -0.1236 9145TIP3 OH284008 2.110 6.225 4.339 -0.3009 -0.6424 -0.2377 9145TIP3 H184009 2.072 6.200 4.255 -1.0082 0.0260 -0.1287 9145TIP3 H284010 2.090 6.152 4.397 -0.7375 -0.6447 -0.3867 9146TIP3 OH284011 11.569 0.484 9.821 0.0744 0.3511 0.6245 9146TIP3 H184012 11.608 0.460 9.737 -1.0833 -0.1043 0.1835 9146TIP3 H284013 11.515 0.561 9.801 -1.2676 -0.5489 0.6187 9147TIP3 OH284014 10.550 6.983 10.236 0.0991 -0.2299 0.5212 9147TIP3 H184015 10.522 6.960 10.147 -0.3691 -0.0997 0.6304 9147TIP3 H284016 10.526 7.075 10.246 -0.1802 -0.3408 0.9050 9148TIP3 OH284017 11.172 2.511 13.464 -0.6126 -0.3393 0.1956 9148TIP3 H184018 11.213 2.470 13.539 1.2872 1.6288 0.3294 9148TIP3 H284019 11.231 2.493 13.391 -2.0846 -1.6448 -0.7620 9149TIP3 OH284020 4.514 0.396 10.237 0.3598 0.1608 0.1220 9149TIP3 H184021 4.447 0.465 10.244 0.0520 -0.1357 0.1363 9149TIP3 H284022 4.482 0.340 10.165 -0.1220 -0.7580 1.0300 9150TIP3 OH284023 9.523 1.426 10.674 -0.3100 -0.1894 0.2851 9150TIP3 H184024 9.431 1.410 10.694 -0.5695 2.1794 1.3216 9150TIP3 H284025 9.522 1.474 10.591 0.2785 -3.0181 -1.4825 9151TIP3 OH284026 7.888 1.832 11.438 0.0172 -0.3325 -0.2070 9151TIP3 H184027 7.865 1.914 11.395 1.6747 -0.0107 -0.5421 9151TIP3 H284028 7.815 1.773 11.417 -1.0435 0.9393 -0.2214 9152TIP3 OH284029 1.782 5.414 11.847 -0.1870 0.2848 0.4148 9152TIP3 H184030 1.743 5.461 11.921 -2.2696 1.3048 -1.2317 9152TIP3 H284031 1.827 5.482 11.797 -1.6967 0.2791 -1.0284 9153TIP3 OH284032 8.910 8.559 8.125 -0.6074 0.4431 0.3100 9153TIP3 H184033 8.858 8.573 8.204 -1.7999 -0.5530 -0.2685 9153TIP3 H284034 8.872 8.481 8.084 0.0738 0.8412 -1.1686 9154TIP3 OH284035 2.013 1.235 8.387 0.1639 -0.4699 0.1749 9154TIP3 H184036 2.105 1.237 8.363 0.2650 -1.4732 0.4073 9154TIP3 H284037 1.968 1.209 8.306 0.0451 0.3634 -0.0297 9155TIP3 OH284038 2.193 1.393 9.773 -0.0341 0.3239 0.2924 9155TIP3 H184039 2.271 1.339 9.767 0.1859 0.7732 -1.7370 9155TIP3 H284040 2.123 1.332 9.798 0.9497 -0.0417 2.3310 9156TIP3 OH284041 7.288 8.438 13.232 -0.2573 0.0889 -0.1167 9156TIP3 H184042 7.380 8.415 13.242 0.0619 1.6545 0.7802 9156TIP3 H284043 7.252 8.369 13.176 1.1223 -1.3293 0.6629 9157TIP3 OH284044 3.065 4.033 1.250 -0.0832 0.3083 -0.2897 9157TIP3 H184045 3.048 4.020 1.344 -1.9790 1.7692 -0.3718 9157TIP3 H284046 3.129 4.104 1.248 0.3285 -0.0536 -0.0965 9158TIP3 OH284047 1.709 3.907 12.052 0.2123 -0.2529 -0.0301 9158TIP3 H184048 1.638 3.864 12.098 1.4382 -1.8993 0.4170 9158TIP3 H284049 1.711 3.864 11.966 1.3892 -1.1101 0.3888 9159TIP3 OH284050 7.723 10.336 3.158 0.0389 -0.5252 -0.5210 9159TIP3 H184051 7.800 10.301 3.113 -1.9057 -1.4146 -3.4021 9159TIP3 H284052 7.677 10.258 3.189 0.2591 0.0071 1.2788 9160TIP3 OH284053 1.028 10.064 10.146 0.2207 0.2535 -0.3694 9160TIP3 H184054 0.989 9.977 10.151 0.9388 -0.0164 0.9274 9160TIP3 H284055 0.971 10.119 10.198 0.7772 0.1449 0.3802 9161TIP3 OH284056 6.440 8.272 0.175 0.1029 -0.5028 0.2393 9161TIP3 H184057 6.353 8.303 0.201 1.1843 1.8876 1.4062 9161TIP3 H284058 6.439 8.275 0.079 -0.6524 0.9881 0.2621 9162TIP3 OH284059 7.134 10.166 9.581 -0.6626 0.2271 0.2959 9162TIP3 H184060 7.105 10.167 9.672 -0.9268 -2.2823 0.3092 9162TIP3 H284061 7.078 10.101 9.539 0.6151 0.0547 -1.2391 9163TIP3 OH284062 6.631 10.320 2.637 0.2042 -0.0574 -0.3401 9163TIP3 H184063 6.676 10.396 2.674 1.0971 -1.0348 0.7064 9163TIP3 H284064 6.593 10.351 2.555 -1.3073 2.0719 1.0719 9164TIP3 OH284065 0.481 10.470 10.170 -0.6199 -0.4685 -0.1850 9164TIP3 H184066 0.391 10.488 10.195 -0.5611 -0.8413 0.3082 9164TIP3 H284067 0.509 10.400 10.229 0.1939 0.0789 0.0968 9165TIP3 OH284068 0.736 0.107 13.186 -0.0759 -0.0697 0.3513 9165TIP3 H184069 0.734 0.202 13.183 -0.1163 -0.0935 -0.5359 9165TIP3 H284070 0.648 0.082 13.216 0.0482 0.1767 0.9312 9166TIP3 OH284071 5.748 2.548 11.223 0.4595 -0.5066 -0.2783 9166TIP3 H184072 5.668 2.559 11.274 1.0424 -1.9959 1.0455 9166TIP3 H284073 5.805 2.619 11.253 0.5666 -0.9921 0.6987 9167TIP3 OH284074 10.274 3.135 13.119 -0.4533 -0.0612 0.5964 9167TIP3 H184075 10.370 3.131 13.124 -0.4922 0.8073 2.7777 9167TIP3 H284076 10.257 3.188 13.041 0.7975 -0.6726 -0.1458 9168TIP3 OH284077 0.864 5.407 1.047 -0.1132 -0.3602 -0.1406 9168TIP3 H184078 0.940 5.400 0.989 0.7621 -1.4575 1.0783 9168TIP3 H284079 0.812 5.479 1.010 1.2326 0.0590 -1.3170 9169TIP3 OH284080 8.816 4.888 11.457 0.1073 0.2969 -0.2606 9169TIP3 H184081 8.907 4.860 11.448 -0.5372 -2.1676 0.2362 9169TIP3 H284082 8.794 4.925 11.372 1.6262 1.1955 -0.2990 9170TIP3 OH284083 4.125 9.894 11.174 0.4818 -0.1460 0.7179 9170TIP3 H184084 4.124 9.803 11.204 -0.8863 -0.8686 -1.3063 9170TIP3 H284085 4.094 9.944 11.249 0.2721 -1.4534 1.5458 9171TIP3 OH284086 10.712 8.783 8.513 0.2204 0.3585 -0.3827 9171TIP3 H184087 10.762 8.712 8.472 -0.2474 -1.4106 1.9199 9171TIP3 H284088 10.704 8.848 8.444 0.4302 -1.9258 -2.7507 9172TIP3 OH284089 6.254 10.066 9.289 0.1618 -0.1313 0.3414 9172TIP3 H184090 6.273 9.978 9.321 1.9986 0.0365 -0.1588 9172TIP3 H284091 6.213 10.053 9.204 -2.9380 -0.5317 1.7725 9173TIP3 OH284092 0.627 8.930 1.752 -1.4061 0.1040 0.2533 9173TIP3 H184093 0.656 9.008 1.799 1.1915 -0.7412 0.2187 9173TIP3 H284094 0.562 8.890 1.809 -1.0434 1.0594 1.3756 9174TIP3 OH284095 9.092 7.394 11.227 0.0505 -0.3135 -0.2230 9174TIP3 H184096 9.187 7.408 11.227 -0.1734 1.5818 -1.9534 9174TIP3 H284097 9.066 7.404 11.319 1.4139 -0.1459 0.1580 9175TIP3 OH284098 5.927 3.108 12.176 -0.1218 0.3644 -0.3812 9175TIP3 H184099 6.018 3.131 12.195 0.1102 -1.4073 0.8683 9175TIP3 H284100 5.904 3.043 12.242 -1.6123 -0.8365 -1.9831 9176TIP3 OH284101 6.833 6.965 0.390 0.4112 -0.3903 0.3868 9176TIP3 H184102 6.771 7.012 0.333 0.1087 0.2842 1.2494 9176TIP3 H284103 6.901 7.030 0.409 1.1383 -0.9761 -0.1455 9177TIP3 OH284104 5.812 2.218 8.332 -0.5834 0.7186 -0.8112 9177TIP3 H184105 5.744 2.151 8.325 0.0541 -0.2841 1.7100 9177TIP3 H284106 5.890 2.177 8.294 -0.1269 -0.1371 0.9620 9178TIP3 OH284107 7.653 5.684 11.238 -0.5729 0.0804 -0.7637 9178TIP3 H184108 7.609 5.742 11.299 -2.3218 -0.3813 -1.5216 9178TIP3 H284109 7.645 5.597 11.277 -0.8509 -0.0866 -1.1882 9179TIP3 OH284110 8.616 3.097 8.511 -0.1453 0.0613 0.2203 9179TIP3 H184111 8.677 3.158 8.553 0.0100 0.7195 -0.9135 9179TIP3 H284112 8.592 3.140 8.429 0.1312 -1.4893 -0.7176 9180TIP3 OH284113 0.946 11.119 0.414 -0.1478 0.5516 0.3982 9180TIP3 H184114 1.002 11.052 0.454 -1.2813 -0.6785 -0.0058 9180TIP3 H284115 0.964 11.112 0.320 0.2853 1.3546 0.4150 9181TIP3 OH284116 6.158 1.537 12.237 0.1374 0.1843 -0.2284 9181TIP3 H184117 6.065 1.528 12.216 0.5087 0.5279 -2.1904 9181TIP3 H284118 6.174 1.471 12.304 -0.9682 -1.7236 -1.7414 9182TIP3 OH284119 2.686 9.345 9.693 -0.3061 -0.3242 -0.0484 9182TIP3 H184120 2.637 9.425 9.677 1.9566 0.9421 -1.0267 9182TIP3 H284121 2.645 9.280 9.636 -3.6815 -0.6654 2.4018 9183TIP3 OH284122 6.900 5.878 10.661 -0.3260 0.6902 0.2774 9183TIP3 H184123 6.883 5.861 10.568 0.4093 0.5729 0.1609 9183TIP3 H284124 6.954 5.957 10.662 0.2107 0.3282 0.5615 9184TIP3 OH284125 6.626 7.550 1.126 -0.0499 -0.2891 -0.4266 9184TIP3 H184126 6.649 7.539 1.034 1.8232 -3.0251 0.2267 9184TIP3 H284127 6.538 7.511 1.134 -1.0771 1.7102 -1.3105 9185TIP3 OH284128 5.200 7.236 1.673 -0.1495 -0.5689 -0.2224 9185TIP3 H184129 5.196 7.325 1.639 1.6400 -0.0201 0.8369 9185TIP3 H284130 5.258 7.190 1.612 0.0002 -0.6344 -0.0320 9186TIP3 OH284131 8.498 1.252 13.344 1.2202 0.1095 -0.0298 9186TIP3 H184132 8.470 1.243 13.253 2.7274 1.4594 -0.6920 9186TIP3 H284133 8.585 1.292 13.338 1.1999 0.5710 2.0248 9187TIP3 OH284134 11.412 5.047 12.246 0.3171 -0.3888 0.0096 9187TIP3 H184135 11.350 4.994 12.296 1.0870 -0.4316 0.9481 9187TIP3 H284136 11.357 5.097 12.185 -0.6054 -0.6766 0.5875 9188TIP3 OH284137 7.442 5.533 9.764 -0.1318 -1.2335 0.1923 9188TIP3 H184138 7.405 5.532 9.852 -1.4501 0.9833 -0.2392 9188TIP3 H284139 7.460 5.626 9.747 -0.3547 -1.5391 -2.0282 9189TIP3 OH284140 6.583 3.458 10.309 -0.2907 -0.6560 0.3418 9189TIP3 H184141 6.618 3.369 10.316 2.0202 0.3009 2.0443 9189TIP3 H284142 6.545 3.475 10.395 -0.0654 0.2553 0.2699 9190TIP3 OH284143 2.571 0.496 4.058 0.2444 0.4307 0.6768 9190TIP3 H184144 2.483 0.460 4.047 1.0233 -1.1070 -1.0800 9190TIP3 H284145 2.614 0.438 4.121 0.5707 -0.0121 0.0680 9191TIP3 OH284146 8.307 2.412 9.551 -0.5023 0.0345 0.6906 9191TIP3 H184147 8.283 2.437 9.461 1.3277 0.9554 0.4108 9191TIP3 H284148 8.257 2.473 9.606 -1.3952 -0.3297 0.3134 9192TIP3 OH284149 8.446 0.251 12.707 -0.5680 0.2010 0.0567 9192TIP3 H184150 8.381 0.292 12.764 -0.8337 -0.6867 0.4030 9192TIP3 H284151 8.530 0.268 12.750 -0.8482 -1.2917 1.2484 9193TIP3 OH284152 4.386 8.251 9.325 -0.5306 -0.6629 0.1351 9193TIP3 H184153 4.308 8.209 9.362 -1.5052 -0.7093 -1.8339 9193TIP3 H284154 4.412 8.193 9.253 1.2910 -0.5902 0.7000 9194TIP3 OH284155 1.558 11.443 9.813 0.4208 0.4278 -0.7212 9194TIP3 H184156 1.592 11.483 9.733 -2.3636 0.5394 -1.9548 9194TIP3 H284157 1.517 11.361 9.784 -0.0578 0.1306 0.7011 9195TIP3 OH284158 0.239 9.423 3.058 0.1017 -0.1856 -0.5174 9195TIP3 H184159 0.219 9.510 3.094 0.7311 -0.2072 -0.1065 9195TIP3 H284160 0.164 9.369 3.083 0.7233 -0.3209 1.2126 9196TIP3 OH284161 1.265 1.230 3.932 -0.4146 0.3942 -0.1773 9196TIP3 H184162 1.183 1.234 3.981 -0.2595 -1.2232 0.2573 9196TIP3 H284163 1.333 1.220 3.998 -0.2546 -2.4737 -0.6490 9197TIP3 OH284164 2.995 7.342 11.568 0.1511 -0.1282 -0.8438 9197TIP3 H184165 2.947 7.414 11.609 -1.3697 -1.3530 -0.3765 9197TIP3 H284166 3.052 7.309 11.638 1.4194 1.0290 -1.2682 9198TIP3 OH284167 8.244 9.312 1.564 0.1957 0.2169 0.1400 9198TIP3 H184168 8.261 9.400 1.532 2.0614 0.3571 1.3269 9198TIP3 H284169 8.270 9.315 1.656 -1.7048 -1.0434 0.7762 9199TIP3 OH284170 2.200 2.707 9.701 -0.2673 -0.4136 0.3385 9199TIP3 H184171 2.290 2.675 9.704 -0.7289 -1.8157 -0.1406 9199TIP3 H284172 2.146 2.628 9.703 -1.5700 0.4606 2.8014 9200TIP3 OH284173 6.876 3.430 9.784 -0.2172 -0.3304 -0.2738 9200TIP3 H184174 6.844 3.448 9.873 0.7323 0.1247 -0.0162 9200TIP3 H284175 6.805 3.462 9.728 -1.1928 -1.3796 0.3148 9201TIP3 OH284176 7.349 2.096 8.790 0.5608 0.1512 0.3205 9201TIP3 H184177 7.314 2.185 8.799 0.5341 0.3396 -1.2566 9201TIP3 H284178 7.424 2.107 8.732 -0.8992 -1.1450 -1.9400 9202TIP3 OH284179 8.401 9.687 3.495 -0.8379 -0.4216 -0.6414 9202TIP3 H184180 8.349 9.611 3.472 -0.9040 -0.9753 1.1586 9202TIP3 H284181 8.482 9.677 3.445 -0.7281 -1.8590 -0.2293 9203TIP3 OH284182 5.559 0.015 13.006 -0.2591 -0.4205 -0.4495 9203TIP3 H184183 5.551 0.101 13.046 1.0079 -1.2779 1.8631 9203TIP3 H284184 5.646 0.015 12.966 -0.6174 -0.3334 -1.2363 9204TIP3 OH284185 3.293 2.617 10.160 -0.3090 -0.5005 -0.0774 9204TIP3 H184186 3.326 2.633 10.249 1.4596 -0.5528 -0.6883 9204TIP3 H284187 3.246 2.698 10.137 0.6091 0.1631 0.3122 9205TIP3 OH284188 4.770 6.480 3.558 0.4019 -0.8117 0.3115 9205TIP3 H184189 4.686 6.507 3.596 0.5865 -1.0801 0.9236 9205TIP3 H284190 4.773 6.385 3.573 1.0216 -0.7323 0.7012 9206TIP3 OH284191 7.354 5.443 10.018 -0.3203 0.3997 -0.2834 9206TIP3 H184192 7.437 5.408 10.050 -0.5313 -1.9051 -2.0141 9206TIP3 H284193 7.291 5.423 10.087 0.2740 0.8607 0.4095 9207TIP3 OH284194 11.539 1.941 12.068 -0.1158 -0.2749 -0.3696 9207TIP3 H184195 11.540 1.930 12.163 -3.3138 -0.3265 -0.2056 9207TIP3 H284196 11.618 1.992 12.048 0.6345 -0.2566 2.2973 9208TIP3 OH284197 0.490 0.628 9.892 0.2538 -0.6610 -0.4544 9208TIP3 H184198 0.578 0.622 9.929 0.5326 0.2277 -0.9461 9208TIP3 H284199 0.492 0.707 9.838 -0.3716 -1.5003 -1.7599 9209TIP3 OH284200 10.004 9.824 11.574 0.5322 -0.6389 -0.1039 9209TIP3 H184201 10.097 9.824 11.550 1.6489 -0.4858 3.6728 9209TIP3 H284202 9.962 9.872 11.502 3.4865 0.1456 -1.4952 9210TIP3 OH284203 4.233 1.508 4.225 -0.4468 0.5750 0.3649 9210TIP3 H184204 4.302 1.501 4.159 -0.9034 -0.2350 -0.0393 9210TIP3 H284205 4.170 1.440 4.201 0.1523 -0.8581 2.5207 9211TIP3 OH284206 5.025 8.767 11.049 0.0018 0.2347 0.2900 9211TIP3 H184207 4.944 8.798 11.009 -0.8900 -1.9966 0.2676 9211TIP3 H284208 5.071 8.848 11.075 -0.9754 1.6301 -2.0422 9212TIP3 OH284209 6.304 8.056 10.077 -0.0450 0.0569 0.3361 9212TIP3 H184210 6.354 7.988 10.032 -0.7153 -1.2285 1.4688 9212TIP3 H284211 6.356 8.078 10.154 1.1399 2.3155 -0.9990 9213TIP3 OH284212 6.292 5.738 10.815 -0.0492 -0.0285 -0.2110 9213TIP3 H184213 6.208 5.702 10.845 -1.5917 2.2880 -1.3889 9213TIP3 H284214 6.296 5.716 10.722 -0.1814 1.2101 -0.5363 9214TIP3 OH284215 0.728 4.210 11.580 -0.1761 0.0330 -0.2975 9214TIP3 H184216 0.731 4.119 11.552 -0.8716 0.4371 -1.8013 9214TIP3 H284217 0.636 4.226 11.601 -0.0390 0.3602 0.0694 9215TIP3 OH284218 5.925 10.975 11.007 -0.5224 0.3174 0.2172 9215TIP3 H184219 6.009 11.013 11.030 -0.9941 0.3050 2.0896 9215TIP3 H284220 5.902 11.017 10.923 0.9946 0.8350 0.0413 9216TIP3 OH284221 0.084 6.820 9.121 0.2975 -0.1690 -0.1309 9216TIP3 H184222 0.147 6.891 9.104 0.6025 -0.9633 -2.8284 9216TIP3 H284223 0.133 6.740 9.102 -0.3312 -1.1161 1.9414 9217TIP3 OH284224 6.697 5.008 2.929 -0.2313 -0.3866 0.1104 9217TIP3 H184225 6.775 4.954 2.942 -1.1294 -1.4529 1.3479 9217TIP3 H284226 6.680 5.046 3.015 -0.2649 1.0141 -0.4881 9218TIP3 OH284227 4.672 0.553 12.576 -0.1664 0.1178 0.8692 9218TIP3 H184228 4.724 0.605 12.515 1.0171 -1.3111 0.5951 9218TIP3 H284229 4.604 0.514 12.521 -0.9624 1.2022 1.0486 9219TIP3 OH284230 9.853 7.125 12.331 0.1306 -0.4866 -0.0944 9219TIP3 H184231 9.845 7.214 12.297 2.8150 -0.2678 -0.3438 9219TIP3 H284232 9.763 7.098 12.349 -0.7531 2.2582 -0.0050 9220TIP3 OH284233 0.532 1.722 10.702 -0.3209 -0.2137 -0.1382 9220TIP3 H184234 0.480 1.654 10.743 0.9360 -0.8589 0.4315 9220TIP3 H284235 0.612 1.678 10.673 -0.5555 0.4937 -2.0599 9221TIP3 OH284236 7.744 3.584 1.503 -0.7714 0.1398 -0.3852 9221TIP3 H184237 7.731 3.495 1.471 4.6124 -1.5132 0.9309 9221TIP3 H284238 7.784 3.631 1.430 1.3246 -0.2801 0.4233 9222TIP3 OH284239 8.355 2.703 9.338 -0.1664 0.3822 0.4076 9222TIP3 H184240 8.262 2.724 9.335 -0.5804 -0.7296 2.9155 9222TIP3 H284241 8.369 2.642 9.266 -1.2157 1.0899 -0.4094 9223TIP3 OH284242 2.989 3.255 3.267 -0.0822 -0.4594 -0.3222 9223TIP3 H184243 2.962 3.343 3.240 0.9279 -0.3507 -1.0445 9223TIP3 H284244 2.932 3.196 3.216 -1.0489 -0.2378 0.4780 9224TIP3 OH284245 5.094 4.141 4.275 0.2845 -0.1314 0.3081 9224TIP3 H184246 5.164 4.187 4.322 0.2419 -0.2292 0.4687 9224TIP3 H284247 5.120 4.049 4.278 -0.4713 -0.3293 1.4630 9225TIP3 OH284248 4.414 4.097 3.750 0.3331 -0.0736 -0.0552 9225TIP3 H184249 4.356 4.106 3.675 1.0841 0.3150 -0.6080 9225TIP3 H284250 4.389 4.169 3.809 0.2748 0.1040 -0.2977 9226TIP3 OH284251 7.967 7.684 9.574 -0.5542 0.2973 0.2993 9226TIP3 H184252 7.932 7.769 9.551 -1.5189 -0.5099 -1.3633 9226TIP3 H284253 7.889 7.628 9.586 0.0262 -1.1923 -2.1313 9227TIP3 OH284254 8.879 9.584 4.143 -0.0752 -0.2882 -0.3111 9227TIP3 H184255 8.965 9.604 4.182 -0.2164 -1.0312 0.3960 9227TIP3 H284256 8.843 9.670 4.120 0.6411 0.0624 -0.1520 9228TIP3 OH284257 1.927 1.407 10.786 0.5333 0.1457 0.0751 9228TIP3 H184258 1.853 1.395 10.727 -2.2863 0.6514 3.2123 9228TIP3 H284259 1.978 1.478 10.747 -0.9037 0.1671 -1.9207 9229TIP3 OH284260 6.333 6.410 10.136 -0.1037 -0.5173 0.2897 9229TIP3 H184261 6.296 6.494 10.162 -0.8112 -0.7750 0.1292 9229TIP3 H284262 6.420 6.409 10.176 -0.3638 -0.0159 0.8828 9230TIP3 OH284263 7.422 2.540 5.141 -0.0438 0.0556 -0.0810 9230TIP3 H184264 7.467 2.482 5.203 -1.3240 -0.8191 0.0770 9230TIP3 H284265 7.390 2.482 5.073 2.1984 1.1238 -2.1868 9231TIP3 OH284266 0.544 3.888 9.713 -0.2257 0.3356 -0.3327 9231TIP3 H184267 0.598 3.964 9.688 -0.7785 0.6431 -0.6100 9231TIP3 H284268 0.471 3.926 9.762 -1.2120 0.1338 -1.5846 9232TIP3 OH284269 4.300 2.738 9.109 0.8177 -0.0383 -0.2149 9232TIP3 H184270 4.273 2.657 9.066 -1.3963 1.2907 -1.4919 9232TIP3 H284271 4.376 2.767 9.059 0.0356 -0.0223 -1.4408 9233TIP3 OH284272 0.651 10.549 12.751 -0.0474 -0.2443 0.2664 9233TIP3 H184273 0.665 10.598 12.670 -0.0542 -0.8263 -0.0856 9233TIP3 H284274 0.560 10.567 12.774 0.0884 0.2991 0.4048 9234TIP3 OH284275 0.783 3.090 12.898 0.2062 -0.2819 -0.1210 9234TIP3 H184276 0.830 3.007 12.900 0.6938 0.0023 0.3877 9234TIP3 H284277 0.847 3.155 12.925 -0.2749 0.2140 -0.1436 9235TIP3 OH284278 0.507 9.830 9.451 0.2183 -0.3632 0.0594 9235TIP3 H184279 0.486 9.770 9.522 2.3017 -0.7886 0.3830 9235TIP3 H284280 0.465 9.912 9.476 0.9066 -0.5028 1.8006 9236TIP3 OH284281 3.506 4.376 11.374 -0.1333 -0.4111 0.1308 9236TIP3 H184282 3.470 4.315 11.439 0.9164 -1.5157 -0.2760 9236TIP3 H284283 3.598 4.352 11.368 0.1733 0.8421 -0.5064 9237TIP3 OH284284 10.171 0.040 8.320 -0.2881 -0.4979 -0.4863 9237TIP3 H184285 10.168 0.135 8.330 -0.1031 -0.4922 -0.4851 9237TIP3 H284286 10.082 0.010 8.342 0.0214 -0.4625 0.8768 9238TIP3 OH284287 8.300 0.935 2.853 -0.4002 0.1956 0.8964 9238TIP3 H184288 8.339 1.020 2.873 1.1412 -0.0777 -0.7142 9238TIP3 H284289 8.288 0.935 2.758 -2.0182 -0.7444 1.0564 9239TIP3 OH284290 4.436 0.272 10.001 -0.2970 -0.0486 0.3239 9239TIP3 H184291 4.431 0.179 9.982 -0.4631 0.0299 -0.0133 9239TIP3 H284292 4.446 0.314 9.916 -1.7952 0.3614 0.3276 9240TIP3 OH284293 0.555 2.710 5.010 -0.3619 0.0584 -0.3588 9240TIP3 H184294 0.543 2.793 4.963 2.4096 -0.2935 -1.8877 9240TIP3 H284295 0.483 2.655 4.979 -0.1921 0.7487 -2.0881 9241TIP3 OH284296 7.973 1.627 11.186 -0.2640 0.2959 0.0364 9241TIP3 H184297 7.909 1.635 11.257 0.2752 -0.3520 0.6033 9241TIP3 H284298 7.975 1.534 11.165 1.3032 0.1312 0.7912 9242TIP3 OH284299 10.188 4.885 1.177 -0.5204 0.0814 0.5811 9242TIP3 H184300 10.135 4.808 1.200 -0.4047 -0.4682 -0.8839 9242TIP3 H284301 10.129 4.941 1.127 -0.2570 0.3861 0.6048 9243TIP3 OH284302 0.465 8.706 1.315 -0.2898 0.2278 -0.4396 9243TIP3 H184303 0.542 8.716 1.259 -0.9514 0.6230 -1.2876 9243TIP3 H284304 0.478 8.621 1.358 -0.1083 -0.4131 -1.7138 9244TIP3 OH284305 11.189 3.707 13.375 -0.1974 0.4027 0.1059 9244TIP3 H184306 11.263 3.742 13.425 -0.2921 1.7527 -0.6536 9244TIP3 H284307 11.208 3.729 13.284 -0.9366 -0.3574 -0.2491 9245TIP3 OH284308 6.150 1.431 12.527 0.4528 0.5418 0.5264 9245TIP3 H184309 6.241 1.458 12.515 0.2479 0.5757 -1.1043 9245TIP3 H284310 6.152 1.336 12.523 0.4679 0.5202 0.9682 9246TIP3 OH284311 3.146 10.079 2.377 -0.0316 -0.0957 0.1589 9246TIP3 H184312 3.156 10.165 2.337 0.2671 0.1680 0.7760 9246TIP3 H284313 3.071 10.040 2.332 0.1711 0.2656 -0.5041 9247TIP3 OH284314 7.708 9.959 2.325 -0.9937 0.0238 0.1555 9247TIP3 H184315 7.650 9.935 2.253 -0.8675 -0.5623 0.2421 9247TIP3 H284316 7.656 9.943 2.404 -0.4303 -1.3534 0.2683 9248TIP3 OH284317 10.770 9.790 11.678 -0.1474 -0.3125 0.2173 9248TIP3 H184318 10.680 9.759 11.685 0.1416 -0.9000 1.6943 9248TIP3 H284319 10.821 9.712 11.656 -0.1662 0.3227 -2.3807 9249TIP3 OH284320 7.646 9.501 9.435 0.4425 -0.5271 0.0512 9249TIP3 H184321 7.583 9.475 9.502 -0.8192 2.0255 -0.0304 9249TIP3 H284322 7.721 9.535 9.485 -0.2945 0.9201 0.2198 9250TIP3 OH284323 8.247 3.121 4.763 -0.1648 -0.1747 0.4957 9250TIP3 H184324 8.209 3.150 4.680 1.7614 1.2524 0.0667 9250TIP3 H284325 8.333 3.161 4.766 0.9174 -2.4186 1.9414 9251TIP3 OH284326 7.911 0.930 10.500 -0.3412 0.3581 0.3791 9251TIP3 H184327 7.892 0.940 10.593 0.6025 -0.1459 0.6342 9251TIP3 H284328 7.841 0.872 10.468 0.1683 -0.6790 1.0975 9252TIP3 OH284329 0.521 9.506 9.884 -0.3254 -0.4503 0.0459 9252TIP3 H184330 0.501 9.449 9.958 0.7212 -1.2451 -0.2550 9252TIP3 H284331 0.510 9.450 9.807 -4.1206 1.0325 -0.7398 9253TIP3 OH284332 5.250 0.167 1.972 -0.1944 0.5175 -0.5751 9253TIP3 H184333 5.188 0.193 2.039 -1.1834 0.4450 -1.4348 9253TIP3 H284334 5.269 0.075 1.989 1.6166 1.1247 1.1555 9254TIP3 OH284335 4.020 8.332 12.820 -0.0756 -0.3372 0.0378 9254TIP3 H184336 3.960 8.291 12.757 0.6912 -0.5833 -0.5430 9254TIP3 H284337 4.104 8.290 12.803 0.4068 0.4703 0.4159 9255TIP3 OH284338 5.136 3.926 12.682 -0.6414 0.3052 -0.3644 9255TIP3 H184339 5.207 3.865 12.663 -2.4225 -1.2711 -2.5714 9255TIP3 H284340 5.177 4.012 12.685 1.6137 -0.7315 0.4195 9256TIP3 OH284341 9.643 11.169 3.014 -0.3048 0.8352 0.1942 9256TIP3 H184342 9.699 11.097 2.987 0.9109 1.6824 0.4144 9256TIP3 H284343 9.609 11.142 3.100 -1.7703 -0.5073 -0.7582 9257TIP3 OH284344 6.223 2.037 1.062 0.1846 -1.1535 -0.4435 9257TIP3 H184345 6.238 2.130 1.045 0.0319 -0.8931 0.7920 9257TIP3 H284346 6.283 1.992 1.002 0.6445 -0.2546 -0.6802 9258TIP3 OH284347 4.903 2.752 10.197 0.3112 0.0717 0.0149 9258TIP3 H184348 4.970 2.684 10.187 0.7992 0.5827 -0.2265 9258TIP3 H284349 4.843 2.717 10.263 1.5431 0.1947 1.2246 9259TIP3 OH284350 11.182 10.051 11.288 -0.2233 -0.0090 -0.1040 9259TIP3 H184351 11.275 10.030 11.290 -0.3792 -0.7841 -0.5092 9259TIP3 H284352 11.160 10.072 11.379 0.0984 -0.9552 0.2001 9260TIP3 OH284353 5.448 0.458 11.574 0.4020 0.4777 0.1270 9260TIP3 H184354 5.491 0.373 11.577 0.6888 0.6378 0.5542 9260TIP3 H284355 5.460 0.495 11.661 0.9374 1.2845 -0.2714 9261TIP3 OH284356 7.248 5.154 10.606 -0.4839 -0.1137 -0.0142 9261TIP3 H184357 7.299 5.144 10.526 -0.0706 -0.0273 0.2318 9261TIP3 H284358 7.162 5.117 10.585 -0.2271 -0.5347 -0.3467 9262TIP3 OH284359 11.274 10.331 9.455 -0.2682 -0.3694 0.0532 9262TIP3 H184360 11.207 10.281 9.408 -1.4287 0.9722 0.1955 9262TIP3 H284361 11.273 10.295 9.544 -2.1670 0.8177 0.5764 9263TIP3 OH284362 0.147 0.090 12.260 -0.1152 0.4890 0.2393 9263TIP3 H184363 0.202 0.159 12.297 1.2883 -0.2465 -0.4080 9263TIP3 H284364 0.169 0.089 12.167 -0.9215 -0.1067 0.0426 9264TIP3 OH284365 7.662 1.825 10.316 0.3487 1.0273 0.1453 9264TIP3 H184366 7.748 1.849 10.351 0.7893 1.0802 -0.9434 9264TIP3 H284367 7.668 1.731 10.298 -0.4962 0.5891 1.8967 9265TIP3 OH284368 10.175 1.315 9.267 0.3634 0.3040 0.1524 9265TIP3 H184369 10.239 1.356 9.210 -0.0554 2.3608 1.0657 9265TIP3 H284370 10.104 1.289 9.209 0.7619 0.6533 -0.4972 9266TIP3 OH284371 6.791 0.427 2.163 -0.2908 0.2565 0.0504 9266TIP3 H184372 6.884 0.451 2.158 -0.5638 1.5078 0.5341 9266TIP3 H284373 6.785 0.368 2.238 0.4434 -1.6671 -1.3209 9267TIP3 OH284374 8.267 0.779 1.572 -0.1190 0.4141 0.0306 9267TIP3 H184375 8.308 0.848 1.519 1.1543 -0.8637 -0.6971 9267TIP3 H284376 8.209 0.734 1.510 -0.5009 0.4390 0.3649 9268TIP3 OH284377 3.351 1.991 10.576 0.1596 -0.5158 -0.1912 9268TIP3 H184378 3.277 1.962 10.629 -0.1555 -1.0832 -0.9210 9268TIP3 H284379 3.403 1.912 10.561 1.2629 -0.0231 0.8120 9269TIP3 OH284380 1.239 8.332 1.012 0.4414 0.1278 0.9068 9269TIP3 H184381 1.319 8.332 0.959 -1.1566 -2.0008 -1.8612 9269TIP3 H284382 1.184 8.401 0.974 -1.0474 -1.9514 -1.0147 9270TIP3 OH284383 11.376 1.420 4.591 -0.4477 -0.5819 0.4399 9270TIP3 H184384 11.322 1.472 4.531 -2.2905 -0.1734 2.3037 9270TIP3 H284385 11.385 1.476 4.669 0.6173 -1.6372 1.1067 9271TIP3 OH284386 4.978 6.207 4.617 0.8389 0.0522 -0.1716 9271TIP3 H184387 4.886 6.233 4.626 0.5796 -0.9611 0.2021 9271TIP3 H284388 5.017 6.277 4.564 0.4238 1.7229 1.6097 9272TIP3 OH284389 9.558 7.951 2.274 0.4623 -0.6775 0.4077 9272TIP3 H184390 9.610 7.871 2.282 0.4222 -0.7223 0.2406 9272TIP3 H284391 9.536 7.975 2.364 1.9222 0.0973 0.5907 9273TIP3 OH284392 3.151 0.136 9.537 0.5322 0.2128 -0.2545 9273TIP3 H184393 3.093 0.146 9.612 1.7973 0.6005 0.7219 9273TIP3 H284394 3.181 0.045 9.542 -0.2693 -0.1061 -0.9907 9274TIP3 OH284395 2.846 3.318 11.512 -0.6561 0.2260 0.0102 9274TIP3 H184396 2.858 3.267 11.433 0.8175 0.6437 -0.0668 9274TIP3 H284397 2.845 3.253 11.583 2.2397 0.0756 0.0176 9275TIP3 OH284398 7.440 2.283 0.188 -0.4397 -0.6355 0.2020 9275TIP3 H184399 7.361 2.322 0.227 -0.1964 -0.3072 0.3802 9275TIP3 H284400 7.408 2.229 0.116 -0.7984 -0.1951 0.0271 9276TIP3 OH284401 2.361 11.421 9.322 -0.7705 -0.5010 0.0588 9276TIP3 H184402 2.419 11.349 9.349 -0.3423 -0.8334 -1.6567 9276TIP3 H284403 2.346 11.406 9.229 -2.1468 0.6348 0.0718 9277TIP3 OH284404 6.284 0.544 9.680 -0.5965 0.4915 -0.6043 9277TIP3 H184405 6.317 0.626 9.644 2.1436 -0.0907 0.3042 9277TIP3 H284406 6.205 0.525 9.629 1.2079 1.3566 -4.0241 9278TIP3 OH284407 4.313 11.085 10.126 -0.1018 -0.1546 -0.0922 9278TIP3 H184408 4.300 11.051 10.215 -1.4458 -2.2117 -1.0009 9278TIP3 H284409 4.383 11.031 10.090 1.8002 1.9339 0.2684 9279TIP3 OH284410 5.714 10.595 0.004 -0.4819 -0.2325 0.1906 9279TIP3 H184411 5.745 10.576 0.093 0.6027 0.1035 -0.1057 9279TIP3 H284412 5.699 10.690 0.003 0.0874 -0.1423 -0.1565 9280TIP3 OH284413 6.419 11.056 3.085 -0.4363 0.2471 -0.4194 9280TIP3 H184414 6.333 11.061 3.127 -0.3764 1.6671 -0.4031 9280TIP3 H284415 6.480 11.086 3.152 -0.0926 0.4933 -0.8328 9281TIP3 OH284416 4.321 0.254 12.850 0.1526 0.8270 0.0038 9281TIP3 H184417 4.360 0.332 12.888 0.4682 0.7862 -0.2355 9281TIP3 H284418 4.336 0.262 12.756 -2.7175 2.1217 -0.4491 9282TIP3 OH284419 10.190 3.305 8.912 -0.2099 -0.0538 0.2916 9282TIP3 H184420 10.231 3.244 8.850 1.4517 1.0436 0.2331 9282TIP3 H284421 10.109 3.333 8.868 0.6600 0.2895 -1.1889 9283TIP3 OH284422 5.048 0.840 9.308 0.2894 -0.2802 -0.1645 9283TIP3 H184423 5.111 0.830 9.237 -0.4892 -2.4483 -0.6418 9283TIP3 H284424 4.964 0.819 9.268 -0.4052 0.1459 1.0158 9284TIP3 OH284425 3.845 10.723 11.048 -0.5316 -0.0373 -0.5282 9284TIP3 H184426 3.917 10.663 11.029 -0.5719 -0.1795 -0.2375 9284TIP3 H284427 3.812 10.749 10.962 0.3706 0.6424 -0.6837 9285TIP3 OH284428 8.262 1.927 12.302 -0.0559 0.3086 -0.8078 9285TIP3 H184429 8.295 1.867 12.235 -2.1497 -0.2894 -1.3779 9285TIP3 H284430 8.262 1.875 12.383 -0.4892 0.0007 -1.0019 9286TIP3 OH284431 7.767 1.641 12.016 0.3077 -0.4302 -0.2622 9286TIP3 H184432 7.747 1.728 11.983 -0.7003 -0.5580 -0.0204 9286TIP3 H284433 7.790 1.591 11.938 2.2951 0.3848 -0.2576 9287TIP3 OH284434 1.824 1.000 11.156 -0.1606 -0.0640 0.0446 9287TIP3 H184435 1.816 1.054 11.235 -0.9709 0.7283 -0.5502 9287TIP3 H284436 1.739 1.009 11.112 -0.2555 -1.7058 -0.1696 9288TIP3 OH284437 6.192 0.892 2.286 0.5731 0.5057 -0.2420 9288TIP3 H184438 6.146 0.964 2.242 0.2594 0.4584 0.0036 9288TIP3 H284439 6.254 0.860 2.221 -0.6565 -0.3032 -1.0500 9289TIP3 OH284440 2.055 8.510 12.288 -0.4958 0.1510 0.3134 9289TIP3 H184441 1.998 8.433 12.288 -1.8379 1.1130 -0.5232 9289TIP3 H284442 2.117 8.493 12.217 0.1178 -0.7756 1.0494 9290TIP3 OH284443 4.146 0.618 9.896 0.2689 -0.4665 0.1208 9290TIP3 H184444 4.161 0.684 9.828 0.9659 -1.2743 -0.5434 9290TIP3 H284445 4.200 0.647 9.969 -0.0789 0.1365 0.1470 9291TIP3 OH284446 7.676 4.025 9.978 -0.3195 0.3497 -0.0341 9291TIP3 H184447 7.724 3.953 9.937 0.2261 1.3479 -1.1994 9291TIP3 H284448 7.682 4.008 10.072 1.7139 0.0618 -0.1814 9292TIP3 OH284449 5.274 2.203 8.834 -0.2803 -0.3318 0.3325 9292TIP3 H184450 5.199 2.224 8.779 -0.3061 0.7797 0.7617 9292TIP3 H284451 5.272 2.269 8.903 0.4251 -0.9937 1.0016 9293TIP3 OH284452 9.211 11.462 11.586 0.5041 0.1720 -1.1575 9293TIP3 H184453 9.278 11.464 11.655 0.4858 0.6532 -1.1553 9293TIP3 H284454 9.182 11.370 11.585 -2.5245 0.8533 2.4112 9294TIP3 OH284455 10.389 4.441 3.230 1.2060 0.5773 0.1139 9294TIP3 H184456 10.455 4.488 3.280 -1.3283 2.1562 2.2818 9294TIP3 H284457 10.338 4.394 3.297 0.0530 -0.4694 -1.4300 9295TIP3 OH284458 9.182 5.117 2.930 -0.0206 0.2206 -0.6159 9295TIP3 H184459 9.162 5.184 2.996 2.0679 1.1422 -0.8270 9295TIP3 H284460 9.242 5.161 2.869 -0.4635 -1.1574 -2.1017 9296TIP3 OH284461 5.646 4.540 11.442 0.1723 -0.3969 0.0256 9296TIP3 H184462 5.730 4.579 11.419 0.6199 -0.3093 1.6864 9296TIP3 H284463 5.580 4.596 11.400 0.8784 0.8041 0.4908 9297TIP3 OH284464 11.131 3.343 13.240 0.6761 0.0060 -0.9558 9297TIP3 H184465 11.133 3.421 13.186 -0.9463 2.3095 2.0176 9297TIP3 H284466 11.039 3.332 13.264 1.2533 -1.0166 1.0553 9298TIP3 OH284467 7.336 0.396 10.683 0.3614 0.4140 0.2143 9298TIP3 H184468 7.262 0.456 10.689 0.4167 0.5069 -0.0069 9298TIP3 H284469 7.313 0.336 10.612 0.7529 0.8069 -0.2576 9299TIP3 OH284470 0.550 8.788 12.445 -0.0919 0.5419 0.2407 9299TIP3 H184471 0.610 8.843 12.495 0.3327 -0.8365 1.3125 9299TIP3 H284472 0.604 8.751 12.375 -0.2703 1.1255 -0.2102 9300TIP3 OH284473 6.244 9.614 1.427 -0.3513 -0.0247 0.9700 9300TIP3 H184474 6.279 9.529 1.453 -0.1184 -0.7422 -1.5251 9300TIP3 H284475 6.153 9.611 1.455 -0.1596 -0.7722 1.5738 9301TIP3 OH284476 3.872 2.134 9.983 -0.6233 0.4372 0.5176 9301TIP3 H184477 3.933 2.162 10.052 0.0913 -0.9387 0.4689 9301TIP3 H284478 3.929 2.115 9.909 -1.4547 3.0342 -0.9228 9302TIP3 OH284479 1.206 1.620 12.803 0.0603 0.1102 0.1104 9302TIP3 H184480 1.171 1.597 12.717 -1.8564 1.3887 0.4739 9302TIP3 H284481 1.152 1.570 12.864 -1.4781 2.3472 0.7064 9303TIP3 OH284482 7.029 1.186 12.284 0.3495 0.8203 0.1284 9303TIP3 H184483 7.061 1.275 12.292 2.3429 0.1437 0.2714 9303TIP3 H284484 7.090 1.134 12.337 -1.3699 -0.5101 0.9199 9304TIP3 OH284485 3.057 4.136 8.954 -0.1560 -0.2329 -0.2500 9304TIP3 H184486 2.984 4.196 8.938 1.9391 2.2282 -1.1209 9304TIP3 H284487 3.075 4.096 8.869 0.8861 0.8626 -0.5676 9305TIP3 OH284488 9.471 4.421 11.892 0.1002 0.0041 -0.4963 9305TIP3 H184489 9.445 4.445 11.980 0.0898 -1.7848 0.0320 9305TIP3 H284490 9.390 4.395 11.849 -0.0416 1.7893 -1.3812 9306TIP3 OH284491 10.792 0.970 2.482 0.2420 -0.4033 0.2818 9306TIP3 H184492 10.847 0.908 2.529 0.3669 0.5769 1.4545 9306TIP3 H284493 10.854 1.028 2.436 0.1455 -0.4755 0.0579 9307TIP3 OH284494 0.913 9.982 12.188 0.1057 0.4415 0.4368 9307TIP3 H184495 0.837 9.953 12.238 -1.8111 1.1178 -1.9135 9307TIP3 H284496 0.909 10.078 12.191 2.2454 0.5581 2.1421 9308TIP3 OH284497 1.140 7.512 12.273 0.6158 0.2588 0.3078 9308TIP3 H184498 1.058 7.560 12.282 -0.5174 -1.2654 -1.3313 9308TIP3 H284499 1.140 7.451 12.347 -0.8866 -1.2746 -0.8712 9309TIP3 OH284500 4.276 6.084 9.647 -0.0747 -0.3095 0.5057 9309TIP3 H184501 4.262 6.139 9.724 1.2254 1.0250 -0.1588 9309TIP3 H284502 4.196 6.096 9.594 0.9440 2.6893 -0.5964 9310TIP3 OH284503 1.545 6.135 1.019 -0.1411 -0.3725 0.1915 9310TIP3 H184504 1.469 6.114 1.073 -0.8271 -0.5752 -0.8463 9310TIP3 H284505 1.512 6.138 0.930 0.9918 -0.0630 -0.2349 9311TIP3 OH284506 4.261 6.684 10.837 0.3398 0.4501 0.6195 9311TIP3 H184507 4.217 6.608 10.876 -0.0970 0.1401 -0.4393 9311TIP3 H284508 4.342 6.649 10.801 0.4745 0.6285 0.7471 9312TIP3 OH284509 6.405 9.704 9.179 -0.2992 0.2232 -0.5443 9312TIP3 H184510 6.402 9.630 9.118 -0.0826 0.4287 -0.8022 9312TIP3 H284511 6.362 9.671 9.258 1.7793 -0.9306 0.1750 9313TIP3 OH284512 7.982 2.763 0.576 0.2267 -0.0313 0.0532 9313TIP3 H184513 7.990 2.856 0.556 0.6558 0.4830 2.3564 9313TIP3 H284514 8.073 2.732 0.580 0.1390 -0.2201 0.6539 9314TIP3 OH284515 8.182 9.562 12.621 -0.2756 0.2089 1.0792 9314TIP3 H184516 8.215 9.612 12.546 -3.2313 0.5745 -0.1382 9314TIP3 H284517 8.178 9.472 12.588 0.2521 0.0280 1.5011 9315TIP3 OH284518 5.266 2.509 13.348 0.2707 -0.4068 -0.0679 9315TIP3 H184519 5.334 2.487 13.410 -0.2885 -0.3627 0.5755 9315TIP3 H284520 5.287 2.597 13.318 -0.4351 0.3030 1.4367 9316TIP3 OH284521 6.055 1.187 2.280 -0.4690 0.8195 0.0646 9316TIP3 H184522 5.983 1.168 2.219 0.0388 1.1052 -0.6458 9316TIP3 H284523 6.073 1.280 2.267 0.3936 0.6355 -0.1882 9317TIP3 OH284524 7.434 2.908 8.964 0.0385 0.1732 0.2056 9317TIP3 H184525 7.470 2.832 8.918 -0.5069 0.4973 -0.7865 9317TIP3 H284526 7.509 2.966 8.975 0.6123 -0.7907 1.6024 9318TIP3 OH284527 4.754 5.620 12.903 -0.3656 -0.2838 -0.2311 9318TIP3 H184528 4.710 5.572 12.973 -2.4554 0.2634 -1.0867 9318TIP3 H284529 4.743 5.565 12.826 -0.6537 0.4347 -0.7129 9319TIP3 OH284530 7.095 4.368 0.626 -0.3605 -0.1638 -0.1549 9319TIP3 H184531 7.119 4.289 0.577 0.3092 0.5187 -0.9666 9319TIP3 H284532 7.140 4.359 0.710 -0.4375 -0.7230 -0.1694 9320TIP3 OH284533 9.476 9.174 12.463 0.4742 0.5539 -0.1642 9320TIP3 H184534 9.463 9.220 12.380 -0.9673 1.7230 0.6724 9320TIP3 H284535 9.461 9.240 12.530 1.4355 -0.4154 1.0600 9321TIP3 OH284536 1.676 7.138 1.877 0.5802 0.3999 -0.9039 9321TIP3 H184537 1.604 7.198 1.900 -2.3939 -2.5055 -1.8757 9321TIP3 H284538 1.709 7.172 1.793 1.1370 2.3663 0.0569 9322TIP3 OH284539 3.012 8.918 12.126 0.2769 0.1957 -0.3636 9322TIP3 H184540 3.081 8.961 12.075 -0.4591 -0.2295 -1.7571 9322TIP3 H284541 3.046 8.918 12.216 1.8532 0.4774 -0.9248 9323TIP3 OH284542 3.922 0.506 11.778 0.3767 -0.7491 0.2823 9323TIP3 H184543 3.827 0.502 11.772 0.4165 -1.5560 0.0738 9323TIP3 H284544 3.941 0.519 11.871 0.0292 0.9174 0.1344 9324TIP3 OH284545 4.979 10.177 10.877 -0.4147 -0.1632 -0.2952 9324TIP3 H184546 5.056 10.133 10.841 -0.4636 0.8705 -1.7861 9324TIP3 H284547 4.994 10.180 10.971 1.6467 0.4712 -0.5883 9325TIP3 OH284548 11.216 4.577 11.120 0.3363 -0.2700 0.1773 9325TIP3 H184549 11.287 4.520 11.147 0.2785 -0.4434 -0.0405 9325TIP3 H284550 11.254 4.633 11.053 0.4465 0.0826 0.5253 9326TIP3 OH284551 4.735 4.537 11.833 -0.2462 -0.2475 0.0800 9326TIP3 H184552 4.670 4.606 11.817 0.0048 0.2626 1.1427 9326TIP3 H284553 4.819 4.582 11.826 -0.0156 -0.7932 -0.7503 9327TIP3 OH284554 8.509 7.159 9.415 -0.4375 0.0840 -0.2442 9327TIP3 H184555 8.473 7.103 9.346 0.3613 -0.4953 -0.2040 9327TIP3 H284556 8.512 7.247 9.376 -2.3336 0.2525 -0.0743 9328TIP3 OH284557 10.092 2.581 3.615 -0.2311 -0.3617 0.1729 9328TIP3 H184558 10.186 2.577 3.598 -0.2585 -1.2747 0.2092 9328TIP3 H284559 10.054 2.612 3.533 0.3401 3.0297 1.0303 9329TIP3 OH284560 10.576 6.254 13.430 -0.3017 0.2539 -0.3423 9329TIP3 H184561 10.496 6.305 13.444 1.7186 3.8409 -0.5368 9329TIP3 H284562 10.594 6.213 13.515 -0.1063 3.0675 1.0931 9330TIP3 OH284563 7.309 1.272 8.914 0.3867 -0.0409 0.1250 9330TIP3 H184564 7.264 1.352 8.885 0.9664 0.2862 0.1099 9330TIP3 H284565 7.252 1.201 8.885 -0.2567 0.3711 0.3424 9331TIP3 OH284566 1.973 0.968 9.763 -0.2988 -0.1924 0.4157 9331TIP3 H184567 2.003 0.884 9.730 1.8285 0.4834 0.5012 9331TIP3 H284568 1.877 0.963 9.757 -0.3077 -2.9819 1.3949 9332TIP3 OH284569 0.061 11.407 11.396 -0.0793 -0.4897 -0.5159 9332TIP3 H184570 0.099 11.387 11.482 0.3001 -1.3025 -0.8686 9332TIP3 H284571 -0.019 11.456 11.417 -0.1633 -0.9541 0.3161 9333TIP3 OH284572 8.067 0.000 0.962 0.5175 -0.9156 0.0264 9333TIP3 H184573 8.077 0.089 0.996 1.5470 -1.1415 0.3408 9333TIP3 H284574 7.976 -0.004 0.932 0.7290 0.5740 -0.9430 9334TIP3 OH284575 5.816 10.965 8.116 -0.0990 0.1719 0.4563 9334TIP3 H184576 5.734 10.957 8.067 1.4255 0.2170 -2.2991 9334TIP3 H284577 5.790 11.003 8.200 -2.9338 -0.2133 -0.1516 9335TIP3 OH284578 3.994 3.435 11.832 -0.1233 0.4789 -0.1659 9335TIP3 H184579 4.038 3.491 11.896 -1.9389 -0.3478 1.9020 9335TIP3 H284580 3.917 3.486 11.805 -1.1097 -0.4685 0.7885 9336TIP3 OH284581 1.225 1.881 11.820 0.3855 0.2194 0.2330 9336TIP3 H184582 1.274 1.812 11.865 -0.0027 -0.1687 0.0755 9336TIP3 H284583 1.230 1.857 11.728 -2.6180 -1.5761 0.4020 9337TIP3 OH284584 3.943 4.822 12.391 -0.7204 0.1108 0.0730 9337TIP3 H184585 3.929 4.784 12.305 -1.0785 -0.9354 0.5717 9337TIP3 H284586 3.883 4.897 12.394 -1.3071 -0.3380 -0.2871 9338TIP3 OH284587 6.284 8.735 4.027 -0.1946 -0.8748 0.0858 9338TIP3 H184588 6.357 8.790 4.000 -1.9514 1.6064 0.0238 9338TIP3 H284589 6.244 8.706 3.945 -0.6005 -0.3269 0.0853 9339TIP3 OH284590 2.036 0.055 1.828 -0.4796 -0.0949 0.8065 9339TIP3 H184591 2.008 0.096 1.909 -0.0925 0.9998 0.4088 9339TIP3 H284592 2.131 0.050 1.835 -0.1464 2.5495 -0.6723 9340TIP3 OH284593 0.185 5.553 13.252 -0.3447 0.5505 0.3117 9340TIP3 H184594 0.181 5.457 13.248 -1.1539 0.5297 1.1684 9340TIP3 H284595 0.175 5.573 13.345 1.5338 1.4185 0.3783 9341TIP3 OH284596 6.569 6.497 12.891 0.1059 -1.1045 -0.3975 9341TIP3 H184597 6.491 6.525 12.939 1.6972 0.4812 1.3917 9341TIP3 H284598 6.624 6.575 12.886 1.0438 -1.8309 -2.8259 9342TIP3 OH284599 8.858 4.002 2.088 -0.0109 0.1686 0.4524 9342TIP3 H184600 8.931 4.009 2.028 1.0194 -0.3949 1.5860 9342TIP3 H284601 8.781 4.020 2.035 0.9383 0.6832 -0.7898 9343TIP3 OH284602 10.018 9.867 9.709 0.7609 -0.0759 0.1681 9343TIP3 H184603 10.088 9.904 9.763 0.0933 0.7375 0.4983 9343TIP3 H284604 10.064 9.816 9.642 1.6043 -1.3454 1.6532 9344TIP3 OH284605 5.579 8.439 12.727 -0.5382 0.5318 -0.6343 9344TIP3 H184606 5.648 8.413 12.665 0.1671 -0.2223 0.4419 9344TIP3 H284607 5.623 8.442 12.812 -1.1114 3.1262 -0.3372 9345TIP3 OH284608 0.206 5.779 2.733 -0.3652 0.3858 -0.1065 9345TIP3 H184609 0.229 5.871 2.748 -0.9611 0.5237 0.0134 9345TIP3 H284610 0.116 5.772 2.766 -0.0989 -0.3938 0.4668 9346TIP3 OH284611 8.736 1.629 0.435 -0.1291 -0.2359 0.5701 9346TIP3 H184612 8.758 1.537 0.422 0.8125 -0.0179 0.5293 9346TIP3 H284613 8.644 1.635 0.412 -0.0943 -1.0833 0.1619 9347TIP3 OH284614 7.633 10.822 10.478 -0.1175 -0.4806 0.6596 9347TIP3 H184615 7.642 10.875 10.556 -0.0167 1.9341 -0.8929 9347TIP3 H284616 7.673 10.738 10.501 0.1180 0.2358 3.0794 9348TIP3 OH284617 4.649 6.281 11.414 -0.3659 -0.0361 0.0364 9348TIP3 H184618 4.635 6.192 11.381 0.4247 0.5479 -2.0914 9348TIP3 H284619 4.725 6.313 11.364 -0.4995 1.7489 0.8935 9349TIP3 OH284620 11.329 9.928 9.982 -0.0894 -0.1820 0.4204 9349TIP3 H184621 11.294 9.925 10.071 0.1232 -2.8374 0.4995 9349TIP3 H284622 11.286 10.002 9.941 -1.2692 0.2328 2.3091 9350TIP3 OH284623 11.097 4.437 10.924 0.3247 0.1552 0.1484 9350TIP3 H184624 11.131 4.476 10.843 -0.9704 1.4112 0.1628 9350TIP3 H284625 11.158 4.467 10.992 0.1176 1.0416 -0.0450 9351TIP3 OH284626 1.885 1.179 13.092 0.2533 0.0664 -0.0984 9351TIP3 H184627 1.909 1.109 13.153 -2.0435 -0.1981 0.5935 9351TIP3 H284628 1.869 1.134 13.009 -1.4018 -0.3046 0.3918 9352TIP3 OH284629 1.350 0.746 10.998 -0.2060 0.1155 -1.0773 9352TIP3 H184630 1.301 0.674 10.958 -1.6830 1.3741 -1.6666 9352TIP3 H284631 1.282 0.804 11.033 0.9700 0.6452 0.4479 9353TIP3 OH284632 5.373 11.402 0.325 -0.2237 0.0570 -0.3611 9353TIP3 H184633 5.452 11.403 0.271 -1.4592 -0.5506 -2.2983 9353TIP3 H284634 5.317 11.470 0.288 -0.0344 1.6098 2.0132 9354TIP3 OH284635 9.888 5.580 11.333 -0.6023 -0.3095 0.2384 9354TIP3 H184636 9.888 5.590 11.238 -1.0174 -0.6779 0.1989 9354TIP3 H284637 9.882 5.669 11.366 0.8937 -0.0745 -0.0634 9355TIP3 OH284638 0.466 3.298 10.932 0.0901 -0.8983 0.1248 9355TIP3 H184639 0.547 3.262 10.967 -0.1755 -2.6311 -0.9035 9355TIP3 H284640 0.488 3.326 10.843 0.4873 2.4008 1.1511 9356TIP3 OH284641 2.771 3.623 10.755 -0.3383 -0.0605 -0.7427 9356TIP3 H184642 2.777 3.611 10.850 -1.2722 -0.7094 -0.7607 9356TIP3 H284643 2.720 3.703 10.745 -0.3121 -0.0388 -0.7065 9357TIP3 OH284644 7.397 0.912 8.985 -0.5651 -0.5272 0.3323 9357TIP3 H184645 7.376 0.854 8.912 0.8655 -0.6118 -0.0303 9357TIP3 H284646 7.352 0.994 8.965 -2.0272 -1.2589 0.4984 9358TIP3 OH284647 8.383 9.203 11.788 -0.2149 -0.3589 -0.0451 9358TIP3 H184648 8.349 9.189 11.700 2.8298 -2.3250 -1.0863 9358TIP3 H284649 8.443 9.277 11.779 1.2608 -1.4995 -0.0894 9359TIP3 OH284650 11.424 9.214 1.617 0.1410 0.1917 0.3105 9359TIP3 H184651 11.414 9.308 1.599 0.9812 0.4174 0.9981 9359TIP3 H284652 11.517 9.203 1.636 -0.0529 -0.6923 0.7528 9360TIP3 OH284653 0.697 2.124 13.006 0.1532 0.9308 0.3091 9360TIP3 H184654 0.715 2.060 13.074 0.0995 0.7119 0.1196 9360TIP3 H284655 0.674 2.071 12.929 0.7353 1.1539 -0.0319 9361TIP3 OH284656 3.947 0.298 10.862 -0.0827 -0.2494 -0.6675 9361TIP3 H184657 3.869 0.303 10.807 0.7864 -0.4999 -1.9533 9361TIP3 H284658 3.923 0.235 10.930 -0.8248 -0.7152 -1.3403 9362TIP3 OH284659 10.912 0.298 1.948 0.0741 -0.6831 0.3546 9362TIP3 H184660 10.940 0.243 2.021 2.4038 -1.0100 -0.6850 9362TIP3 H284661 10.935 0.387 1.975 1.0785 -0.8197 0.0138 9363TIP3 OH284662 8.815 3.966 13.004 0.0006 0.3879 0.3924 9363TIP3 H184663 8.795 3.998 13.092 -1.8733 -0.3146 0.2818 9363TIP3 H284664 8.745 4.002 12.949 1.6611 1.5994 -1.0345 9364TIP3 OH284665 1.718 8.964 0.195 0.5927 0.1151 -0.1197 9364TIP3 H184666 1.668 8.901 0.248 -0.2458 -0.1848 -1.2420 9364TIP3 H284667 1.741 9.033 0.257 -0.1958 -0.3240 0.6908 9365TIP3 OH284668 3.397 2.901 9.753 -0.2264 -0.8201 0.3249 9365TIP3 H184669 3.457 2.966 9.791 -1.1101 0.6789 -0.7365 9365TIP3 H284670 3.455 2.835 9.714 0.8089 0.9063 -1.2324 9366TIP3 OH284671 1.746 7.713 8.893 0.4785 0.6081 0.2374 9366TIP3 H184672 1.723 7.792 8.844 -0.0899 1.2651 1.4913 9366TIP3 H284673 1.673 7.702 8.955 1.0579 -0.2988 0.7820 9367TIP3 OH284674 11.512 11.130 9.936 0.8275 0.2231 -0.3714 9367TIP3 H184675 11.568 11.146 9.859 0.0151 1.5593 -0.7097 9367TIP3 H284676 11.430 11.099 9.899 0.6905 0.1330 0.0100 9368TIP3 OH284677 9.863 0.197 11.645 -0.1269 0.5674 0.0198 9368TIP3 H184678 9.813 0.224 11.568 0.0439 -0.1591 -0.3559 9368TIP3 H284679 9.850 0.268 11.708 0.6676 1.7525 -1.0910 9369TIP3 OH284680 8.989 1.693 2.478 -0.3740 -0.7095 -0.2576 9369TIP3 H184681 8.910 1.745 2.464 -0.7789 -1.1197 0.4422 9369TIP3 H284682 8.990 1.676 2.572 1.7979 1.2109 0.1324 9370TIP3 OH284683 6.753 6.847 9.244 -0.7056 -0.5417 -0.2067 9370TIP3 H184684 6.777 6.795 9.168 -2.2929 0.1732 -1.2480 9370TIP3 H284685 6.712 6.926 9.208 -1.3375 -0.0932 1.3773 9371TIP3 OH284686 6.312 10.045 9.011 0.4050 0.5503 0.2963 9371TIP3 H184687 6.232 9.994 9.018 0.1632 1.0458 1.4715 9371TIP3 H284688 6.379 9.982 8.985 -0.1386 -0.0928 0.4226 9372TIP3 OH284689 7.209 3.964 12.054 0.6187 -0.8984 -0.1480 9372TIP3 H184690 7.165 4.033 12.102 0.7681 -0.5395 -0.5243 9372TIP3 H284691 7.251 4.008 11.980 -1.4987 -1.6993 -1.9529 9373TIP3 OH284692 8.311 3.704 1.342 -0.3104 0.1193 -0.9034 9373TIP3 H184693 8.405 3.721 1.345 -0.0232 -1.4519 0.9237 9373TIP3 H284694 8.277 3.749 1.419 -0.4256 -2.3434 0.5792 9374TIP3 OH284695 2.085 1.248 11.836 0.2667 0.3667 0.0465 9374TIP3 H184696 2.011 1.309 11.842 0.2346 0.3894 -0.5265 9374TIP3 H284697 2.146 1.291 11.777 1.4784 1.0951 1.7432 9375TIP3 OH284698 1.287 2.222 11.229 0.0575 0.2352 -0.5700 9375TIP3 H184699 1.198 2.237 11.262 0.7980 0.4156 1.4663 9375TIP3 H284700 1.285 2.254 11.139 -2.5511 -1.8842 -1.4159 9376TIP3 OH284701 11.315 11.336 2.118 -0.8527 -0.3110 0.5860 9376TIP3 H184702 11.380 11.267 2.102 -1.1223 -0.3181 -0.5933 9376TIP3 H284703 11.270 11.346 2.034 -2.9293 -0.8650 1.5776 9377TIP3 OH284704 1.413 -0.016 1.697 -0.1303 0.0762 0.1469 9377TIP3 H184705 1.490 -0.031 1.642 0.8219 1.5539 1.0185 9377TIP3 H284706 1.422 0.074 1.728 -2.1805 0.2580 0.3536 9378TIP3 OH284707 5.572 4.451 12.364 0.0815 -0.6093 -0.1121 9378TIP3 H184708 5.569 4.468 12.270 -0.1090 -1.3975 -0.2479 9378TIP3 H284709 5.622 4.370 12.373 0.3103 -0.4068 0.4846 9379TIP3 OH284710 8.898 8.257 8.990 -0.1090 -0.3414 0.0641 9379TIP3 H184711 8.838 8.208 9.046 -0.2321 -1.6483 -1.1407 9379TIP3 H284712 8.952 8.190 8.948 1.1861 0.7099 -0.0266 9380TIP3 OH284713 2.620 7.470 11.822 -0.3586 -0.5694 0.3223 9380TIP3 H184714 2.528 7.470 11.847 -0.3430 1.6768 0.5716 9380TIP3 H284715 2.648 7.379 11.834 -2.6214 -1.3881 -0.1627 9381TIP3 OH284716 5.850 7.690 9.698 -0.2658 0.6632 0.1894 9381TIP3 H184717 5.769 7.704 9.648 -1.1454 -2.5170 0.4476 9381TIP3 H284718 5.831 7.725 9.785 -0.3725 2.2728 -0.4602 9382TIP3 OH284719 5.633 3.388 8.705 0.2380 -0.2394 0.2337 9382TIP3 H184720 5.686 3.450 8.655 -3.0654 1.7569 -1.0771 9382TIP3 H284721 5.650 3.303 8.664 0.8629 0.6698 -1.4499 9383TIP3 OH284722 5.276 3.229 10.165 0.4721 -0.0541 -0.4396 9383TIP3 H184723 5.206 3.229 10.231 0.5713 -0.3029 -0.3348 9383TIP3 H284724 5.234 3.263 10.086 0.5075 0.8677 -0.0822 9384TIP3 OH284725 7.898 3.644 12.221 0.2263 -0.4627 -0.3662 9384TIP3 H184726 7.984 3.686 12.213 0.0155 0.5754 1.9556 9384TIP3 H284727 7.846 3.685 12.152 0.8821 0.8981 -0.1040 9385TIP3 OH284728 9.283 3.416 9.579 -0.3368 0.3861 -0.5196 9385TIP3 H184729 9.285 3.497 9.528 1.3486 0.1860 -0.8045 9385TIP3 H284730 9.286 3.346 9.513 -1.1489 0.0683 -0.2424 9386TIP3 OH284731 10.526 6.989 13.478 -0.3364 0.5061 0.0150 9386TIP3 H184732 10.475 7.006 13.557 -2.3090 0.8338 -1.2572 9386TIP3 H284733 10.586 7.063 13.471 0.9972 -0.3274 2.0174 9387TIP3 OH284734 4.592 9.028 11.190 -0.6660 0.0448 -0.0141 9387TIP3 H184735 4.530 8.998 11.256 -1.0666 1.7910 0.4579 9387TIP3 H284736 4.678 9.017 11.230 -0.8885 0.8182 0.6875 9388TIP3 OH284737 9.151 2.331 3.139 0.0578 0.0674 0.2487 9388TIP3 H184738 9.064 2.329 3.177 -0.7845 1.8202 -1.4292 9388TIP3 H284739 9.210 2.326 3.214 -1.5084 2.1023 1.7452 9389TIP3 OH284740 3.895 0.512 9.589 -0.3098 -0.6068 0.0872 9389TIP3 H184741 3.843 0.511 9.670 0.3198 -0.4034 0.4983 9389TIP3 H284742 3.840 0.467 9.525 -1.1362 -0.1127 0.4326 9390TIP3 OH284743 8.534 10.319 0.791 0.0373 0.7120 -0.5653 9390TIP3 H184744 8.490 10.311 0.875 -0.1877 1.2447 -0.6261 9390TIP3 H284745 8.547 10.229 0.762 -0.3085 0.5338 -0.1813 9391TIP3 OH284746 7.450 9.538 3.585 0.2836 -0.0440 -0.3737 9391TIP3 H184747 7.378 9.562 3.644 -1.6500 -1.8027 -1.8554 9391TIP3 H284748 7.450 9.606 3.518 -0.7351 -0.5481 -0.9153 9392TIP3 OH284749 1.735 5.556 8.670 -0.4487 0.0099 0.1416 9392TIP3 H184750 1.664 5.594 8.618 0.0358 -1.4210 -1.7116 9392TIP3 H284751 1.707 5.466 8.686 0.7126 -0.4365 -0.2237 9393TIP3 OH284752 8.586 9.029 12.645 0.1825 -0.0731 -0.0215 9393TIP3 H184753 8.675 9.011 12.675 -0.4295 -0.5158 1.6092 9393TIP3 H284754 8.598 9.071 12.559 1.9645 0.2501 0.3448 9394TIP3 OH284755 6.235 8.573 11.825 0.0415 0.6660 0.0852 9394TIP3 H184756 6.279 8.533 11.900 -0.3310 0.1795 0.0458 9394TIP3 H284757 6.230 8.666 11.848 -0.1974 0.5039 0.7372 9395TIP3 OH284758 7.567 5.090 13.574 -0.1942 -0.1161 0.3937 9395TIP3 H184759 7.498 5.028 13.550 -0.2849 0.1284 0.0149 9395TIP3 H284760 7.540 5.123 13.660 -0.7214 0.2232 0.1019 9396TIP3 OH284761 7.816 7.936 10.051 -0.4500 0.3914 0.2116 9396TIP3 H184762 7.801 7.842 10.047 -0.6605 0.3898 0.9109 9396TIP3 H284763 7.911 7.945 10.042 -0.5078 0.1831 -0.7561 9397TIP3 OH284764 7.376 11.467 12.742 -0.1834 0.3080 0.4307 9397TIP3 H184765 7.469 11.450 12.731 0.1546 1.3140 1.6217 9397TIP3 H284766 7.365 11.558 12.714 -0.5538 0.6325 1.6073 9398TIP3 OH284767 9.679 11.502 9.147 0.4363 -0.4367 0.1010 9398TIP3 H184768 9.628 11.582 9.137 0.5003 -0.3453 0.4942 9398TIP3 H284769 9.613 11.432 9.151 0.3591 -0.3593 0.1921 9399TIP3 OH284770 3.315 6.635 11.592 0.2106 0.3202 0.6806 9399TIP3 H184771 3.248 6.566 11.590 1.0307 -0.5039 -1.8113 9399TIP3 H284772 3.322 6.659 11.684 -0.9974 -2.0604 1.4693 9400TIP3 OH284773 1.819 1.636 13.409 0.1966 0.2571 -0.8822 9400TIP3 H184774 1.792 1.667 13.323 0.2408 0.6483 -0.7545 9400TIP3 H284775 1.741 1.645 13.464 0.7447 2.0472 -0.3333 9401TIP3 OH284776 4.066 3.137 2.054 -0.2232 -0.2813 0.0105 9401TIP3 H184777 4.089 3.221 2.014 -0.7803 2.0689 4.1568 9401TIP3 H284778 3.970 3.136 2.053 -0.2274 -0.5668 0.5850 9402TIP3 OH284779 4.020 11.007 0.196 -0.4332 -0.4676 0.0830 9402TIP3 H184780 4.104 11.048 0.213 -0.8133 -0.1753 1.4025 9402TIP3 H284781 3.972 11.071 0.142 -0.3368 0.0051 0.5528 9403TIP3 OH284782 4.588 3.951 11.671 -0.2456 -0.5049 -0.4318 9403TIP3 H184783 4.638 4.026 11.638 -1.1239 0.3877 0.2130 9403TIP3 H284784 4.644 3.876 11.653 0.2180 0.1769 -2.0138 9404TIP3 OH284785 9.896 10.465 10.723 1.2297 -0.1204 -0.8107 9404TIP3 H184786 9.947 10.542 10.745 3.4051 -1.6303 -0.2380 9404TIP3 H284787 9.866 10.480 10.633 2.4845 0.9390 -1.0706 9405TIP3 OH284788 4.485 4.226 1.733 0.5563 -0.1116 0.1785 9405TIP3 H184789 4.581 4.230 1.727 0.6350 -0.1347 1.2320 9405TIP3 H284790 4.460 4.308 1.776 0.3389 -1.1774 2.2084 9406TIP3 OH284791 8.977 6.771 12.842 -0.3476 -0.5490 0.1156 9406TIP3 H184792 8.912 6.836 12.814 -0.3798 -0.4197 0.4902 9406TIP3 H284793 8.967 6.766 12.937 -0.4754 -1.2443 0.0688 9407TIP3 OH284794 9.067 8.020 8.896 -0.1585 0.0242 0.0546 9407TIP3 H184795 9.158 8.013 8.868 0.4671 0.2823 1.9314 9407TIP3 H284796 9.042 7.931 8.919 0.0013 0.1270 0.6412 9408TIP3 OH284797 0.981 10.437 0.049 -0.0817 0.3111 -0.4044 9408TIP3 H184798 1.056 10.475 0.095 -1.7699 1.0913 1.9538 9408TIP3 H284799 0.951 10.366 0.106 -0.4351 -0.7937 -1.9061 9409TIP3 OH284800 10.853 0.366 3.245 0.6846 0.3417 -0.0821 9409TIP3 H184801 10.853 0.341 3.153 -0.4602 0.7528 -0.2127 9409TIP3 H284802 10.786 0.434 3.251 -0.2425 -0.6320 1.2944 9410TIP3 OH284803 8.084 0.139 10.436 0.2672 0.0284 -0.6998 9410TIP3 H184804 8.019 0.138 10.507 1.4947 -2.5959 0.5345 9410TIP3 H284805 8.128 0.055 10.443 3.2713 1.3420 -2.0142 9411TIP3 OH284806 10.000 11.198 9.169 0.5205 0.5184 -0.1539 9411TIP3 H184807 10.026 11.119 9.216 -2.1746 0.1336 0.9159 9411TIP3 H284808 10.051 11.268 9.207 -1.3532 0.1902 3.3599 9412TIP3 OH284809 4.645 8.596 10.514 -0.1159 0.0248 -0.7132 9412TIP3 H184810 4.556 8.629 10.520 -0.6724 -1.3473 -1.0551 9412TIP3 H284811 4.635 8.503 10.495 1.3879 0.0619 -1.9023 9413TIP3 OH284812 5.160 1.340 3.512 0.1371 0.3117 -0.3308 9413TIP3 H184813 5.207 1.300 3.585 -0.3810 -2.3811 -1.3555 9413TIP3 H284814 5.074 1.362 3.548 -0.4883 -1.9514 -0.2809 9414TIP3 OH284815 8.801 3.221 9.997 -0.1757 -0.3564 0.4345 9414TIP3 H184816 8.888 3.262 10.000 0.4107 -1.5758 1.0041 9414TIP3 H284817 8.740 3.292 10.016 0.7640 0.3389 0.9574 9415TIP3 OH284818 7.799 10.647 10.893 0.4294 0.5385 -0.4228 9415TIP3 H184819 7.799 10.644 10.797 -0.9213 -0.7452 -0.4098 9415TIP3 H284820 7.871 10.589 10.919 -0.2498 -0.4362 -0.6640 9416TIP3 OH284821 2.571 10.352 9.366 0.1073 -0.1029 0.3686 9416TIP3 H184822 2.524 10.269 9.371 0.9915 -0.6666 -0.4032 9416TIP3 H284823 2.550 10.396 9.449 -2.6548 0.1840 -0.3721 9417TIP3 OH284824 6.626 8.041 1.280 -0.0131 -0.2396 -0.7467 9417TIP3 H184825 6.684 8.117 1.283 -0.3756 0.0344 2.0337 9417TIP3 H284826 6.678 7.969 1.315 -1.0005 -0.1870 0.9485 9418TIP3 OH284827 2.452 10.970 10.821 0.1370 -0.0626 0.0135 9418TIP3 H184828 2.375 10.973 10.878 -0.4536 0.5465 -0.7910 9418TIP3 H284829 2.501 10.894 10.851 -0.5676 -0.2155 0.8166 9419TIP3 OH284830 10.354 0.280 9.245 0.2514 -0.3132 0.0633 9419TIP3 H184831 10.347 0.305 9.153 0.1590 1.0972 0.4284 9419TIP3 H284832 10.375 0.361 9.290 1.3836 -1.1752 1.1732 9420TIP3 OH284833 7.407 4.810 8.963 -0.1539 0.1158 -0.1943 9420TIP3 H184834 7.500 4.804 8.985 -0.0816 -1.0131 -0.7026 9420TIP3 H284835 7.393 4.902 8.942 0.1523 0.9438 2.7825 9421TIP3 OH284836 6.257 11.125 2.613 0.1587 -0.0522 0.0805 9421TIP3 H184837 6.212 11.210 2.617 -0.7613 -0.5272 0.0287 9421TIP3 H284838 6.187 11.061 2.624 0.8737 -0.8034 0.2716 9422TIP3 OH284839 10.285 7.686 1.061 -0.0127 0.0633 0.6510 9422TIP3 H184840 10.329 7.659 1.141 0.0801 -0.4734 0.4223 9422TIP3 H284841 10.246 7.771 1.082 2.0550 1.1020 0.5289 9423TIP3 OH284842 3.319 0.224 10.259 -0.0060 -0.8875 -0.1856 9423TIP3 H184843 3.292 0.164 10.189 0.9542 -0.1659 -1.2084 9423TIP3 H284844 3.358 0.168 10.325 -1.4723 -1.6500 0.0804 9424TIP3 OH284845 6.583 5.793 10.159 -0.0423 -0.8188 0.0897 9424TIP3 H184846 6.617 5.707 10.184 -0.4845 -0.9108 0.3842 9424TIP3 H284847 6.511 5.774 10.098 0.0827 -0.6422 -0.1170 9425TIP3 OH284848 8.071 9.974 9.398 0.1666 0.2943 0.5420 9425TIP3 H184849 8.141 9.990 9.334 -1.1516 0.8869 -0.8248 9425TIP3 H284850 8.106 9.906 9.455 2.3815 1.5040 0.7642 9426TIP3 OH284851 10.155 0.470 2.953 -0.0543 0.3358 0.1500 9426TIP3 H184852 10.069 0.436 2.978 -0.5035 1.7205 0.6148 9426TIP3 H284853 10.144 0.498 2.862 0.5898 -1.5677 -0.5506 9427TIP3 OH284854 2.799 0.709 9.315 -0.0309 -0.2634 0.6463 9427TIP3 H184855 2.803 0.766 9.238 -1.3639 0.3075 0.9578 9427TIP3 H284856 2.706 0.686 9.322 0.2210 -1.0593 1.5494 9428TIP3 OH284857 11.392 5.965 13.197 0.0129 0.2918 0.6859 9428TIP3 H184858 11.426 6.048 13.229 -0.1097 0.0806 1.3866 9428TIP3 H284859 11.440 5.898 13.247 -0.8193 -0.0247 1.0906 9429TIP3 OH284860 0.815 7.781 13.148 -0.6226 -0.5353 -0.0266 9429TIP3 H184861 0.820 7.757 13.241 0.1716 1.2519 0.4381 9429TIP3 H284862 0.876 7.721 13.105 -1.6532 -1.9633 0.4532 9430TIP3 OH284863 9.637 5.738 12.969 0.3864 -0.6386 -0.0997 9430TIP3 H184864 9.699 5.809 12.953 0.7109 -1.1108 -0.9318 9430TIP3 H284865 9.691 5.662 12.987 0.0469 -0.5337 1.5977 9431TIP3 OH284866 4.122 2.909 2.863 -0.4864 -0.1475 -0.6555 9431TIP3 H184867 4.132 2.814 2.853 0.8592 0.1114 -2.2183 9431TIP3 H284868 4.184 2.946 2.800 0.1732 1.7902 1.0170 9432TIP3 OH284869 5.324 9.752 2.935 -0.2297 -0.2020 -0.3583 9432TIP3 H184870 5.369 9.798 2.864 0.7263 -1.8300 -0.8906 9432TIP3 H284871 5.301 9.667 2.897 -4.5101 0.7505 -0.3414 9433TIP3 OH284872 10.397 11.410 9.247 -0.2993 0.1515 0.5370 9433TIP3 H184873 10.426 11.486 9.298 0.5729 0.7997 -0.8556 9433TIP3 H284874 10.469 11.347 9.255 -0.6509 -0.1964 1.0025 9434TIP3 OH284875 10.446 6.089 10.046 -0.2816 -0.3300 -0.4421 9434TIP3 H184876 10.388 6.014 10.035 -0.3333 -0.3186 -0.2640 9434TIP3 H284877 10.519 6.073 9.986 -0.2092 -0.6080 -0.2800 9435TIP3 OH284878 9.334 1.827 2.339 -0.1805 0.6529 0.4522 9435TIP3 H184879 9.313 1.814 2.247 1.4889 0.0420 0.1364 9435TIP3 H284880 9.301 1.915 2.358 -1.0775 0.5594 -0.5402 9436TIP3 OH284881 0.124 9.281 13.138 -0.0869 -0.7145 -0.5052 9436TIP3 H184882 0.091 9.193 13.152 -1.7781 0.0040 0.3177 9436TIP3 H284883 0.185 9.295 13.211 0.0353 -1.1289 -0.5251 9437TIP3 OH284884 8.163 10.802 10.281 0.4821 -0.2384 0.3700 9437TIP3 H184885 8.087 10.829 10.229 0.3614 -1.5860 -0.2123 9437TIP3 H284886 8.160 10.706 10.279 2.7638 -0.3446 -0.5102 9438TIP3 OH284887 11.111 7.251 10.656 0.6261 0.1242 0.3477 9438TIP3 H184888 11.038 7.233 10.715 -0.9902 2.0152 -0.9035 9438TIP3 H284889 11.069 7.272 10.572 2.6258 0.9443 -0.5233 9439TIP3 OH284890 5.458 2.796 11.714 -0.5866 -0.0259 -0.0998 9439TIP3 H184891 5.378 2.820 11.667 0.1229 -0.5823 -1.6973 9439TIP3 H284892 5.461 2.700 11.708 -0.1115 -0.0511 0.4774 9440TIP3 OH284893 2.903 10.553 0.168 -0.4180 -0.0598 0.0299 9440TIP3 H184894 2.953 10.471 0.167 -0.2053 0.0693 -0.3962 9440TIP3 H284895 2.816 10.527 0.197 0.4351 0.0563 3.0240 9441TIP3 OH284896 8.706 7.974 13.465 -0.2059 -0.0932 -0.2435 9441TIP3 H184897 8.682 8.061 13.433 -0.0004 -0.3880 -1.2565 9441TIP3 H284898 8.748 7.989 13.549 1.8035 1.0136 -1.3650 9442TIP3 OH284899 10.245 6.618 11.977 0.2712 0.1857 -0.2480 9442TIP3 H184900 10.307 6.551 11.947 0.7179 0.7708 -0.6455 9442TIP3 H284901 10.288 6.660 12.052 1.3335 2.0276 -1.8076 9443TIP3 OH284902 10.751 1.543 9.490 -0.5726 -0.7453 0.6225 9443TIP3 H184903 10.817 1.574 9.428 -0.7579 1.8066 1.5660 9443TIP3 H284904 10.673 1.528 9.437 0.1171 -1.6073 -0.1789 9444TIP3 OH284905 6.377 1.727 0.479 -0.0402 0.3657 -0.1788 9444TIP3 H184906 6.416 1.747 0.565 0.6829 1.5494 -0.7496 9444TIP3 H284907 6.435 1.661 0.442 1.2298 1.7962 -0.8380 9445TIP3 OH284908 10.483 1.111 11.540 0.2598 0.0083 -0.4313 9445TIP3 H184909 10.458 1.164 11.464 0.0563 -1.2241 -1.2507 9445TIP3 H284910 10.578 1.124 11.548 0.0986 1.0937 -0.1337 9446TIP3 OH284911 2.597 8.854 11.932 -0.3275 -0.4272 -0.3259 9446TIP3 H184912 2.594 8.759 11.923 2.8636 -0.7440 0.7114 9446TIP3 H284913 2.646 8.869 12.013 0.8001 2.0698 -1.3642 9447TIP3 OH284914 4.602 8.735 11.131 -0.0891 0.4436 0.2955 9447TIP3 H184915 4.589 8.697 11.044 1.1268 1.1888 -0.2252 9447TIP3 H284916 4.590 8.829 11.118 0.2127 0.5668 0.9131 9448TIP3 OH284917 4.092 5.978 12.192 -0.2568 0.4191 0.2463 9448TIP3 H184918 4.002 5.947 12.191 -1.0783 2.6362 0.7259 9448TIP3 H284919 4.092 6.056 12.137 1.9914 -0.9388 -1.9138 9449TIP3 OH284920 1.609 1.660 10.855 0.1004 -0.0926 -0.2337 9449TIP3 H184921 1.600 1.744 10.810 0.3795 0.8838 1.4423 9449TIP3 H284922 1.677 1.614 10.807 0.7745 1.1307 -0.4940 9450TIP3 OH284923 3.218 9.149 13.569 -0.1307 -0.1981 -0.0765 9450TIP3 H184924 3.228 9.224 13.628 -0.2223 0.6126 -1.0701 9450TIP3 H284925 3.127 9.122 13.580 -0.1174 -0.1180 0.2365 9451TIP3 OH284926 6.788 2.409 0.081 0.0448 -0.3882 0.1789 9451TIP3 H184927 6.740 2.347 0.136 -0.9348 0.3279 0.1653 9451TIP3 H284928 6.807 2.483 0.139 0.0637 -0.1495 -0.1309 9452TIP3 OH284929 7.595 4.691 10.440 -0.7977 0.4269 0.5562 9452TIP3 H184930 7.675 4.695 10.492 -1.0503 1.2235 0.9040 9452TIP3 H284931 7.567 4.600 10.445 -1.3401 0.6471 2.6336 9453TIP3 OH284932 8.881 2.637 11.351 0.1859 -0.0492 -0.2389 9453TIP3 H184933 8.804 2.590 11.317 1.4640 -1.7796 -0.8895 9453TIP3 H284934 8.853 2.670 11.436 -1.6066 0.2731 -0.9070 9454TIP3 OH284935 4.563 3.457 12.463 -0.0300 0.0181 0.1651 9454TIP3 H184936 4.494 3.492 12.407 0.2357 -1.1558 -0.9280 9454TIP3 H284937 4.606 3.534 12.500 0.3622 0.8541 -1.9307 9455TIP3 OH284938 4.564 11.056 12.127 0.1152 -0.0518 -0.0925 9455TIP3 H184939 4.555 11.148 12.151 -1.0346 0.6482 -2.8097 9455TIP3 H284940 4.486 11.014 12.163 0.1465 0.2452 0.3231 9456TIP3 OH284941 7.640 10.875 4.063 0.1437 0.1958 -0.5453 9456TIP3 H184942 7.694 10.812 4.111 -1.8290 -2.6478 -1.7790 9456TIP3 H284943 7.640 10.954 4.118 1.7569 -1.2588 1.7255 9457TIP3 OH284944 6.953 9.442 13.506 0.7379 0.1763 -0.2565 9457TIP3 H184945 6.974 9.352 13.482 -2.5578 -0.7376 -0.1859 9457TIP3 H284946 6.936 9.439 13.600 0.3716 0.8069 -0.2973 9458TIP3 OH284947 1.694 5.194 13.532 -0.0478 -0.7227 0.0663 9458TIP3 H184948 1.757 5.193 13.460 1.3779 -1.6531 1.2600 9458TIP3 H284949 1.647 5.111 13.524 -0.2654 -0.5787 -0.1253 9459TIP3 OH284950 8.721 7.622 10.442 -0.2113 -0.1956 -0.4756 9459TIP3 H184951 8.651 7.592 10.384 -0.1879 -0.6220 -0.2919 9459TIP3 H284952 8.684 7.698 10.487 0.0548 0.6271 -1.6272 9460TIP3 OH284953 10.008 8.470 11.662 -0.8010 0.0453 0.0112 9460TIP3 H184954 10.034 8.559 11.687 -0.3933 0.1543 -0.7905 9460TIP3 H284955 9.926 8.455 11.711 -0.6316 0.6803 0.5095 9461TIP3 OH284956 10.762 10.878 1.923 -0.6018 0.1983 -0.1491 9461TIP3 H184957 10.813 10.910 1.997 0.5319 -1.2093 -0.2805 9461TIP3 H284958 10.676 10.918 1.935 -1.2340 -1.7190 3.2715 9462TIP3 OH284959 7.234 2.126 11.204 -0.2926 -0.1192 0.1480 9462TIP3 H184960 7.242 2.089 11.292 -0.0171 0.2283 0.2743 9462TIP3 H284961 7.274 2.213 11.212 1.4784 -0.7950 -0.7837 9463TIP3 OH284962 10.913 1.703 10.609 0.4147 0.5442 0.5523 9463TIP3 H184963 11.003 1.674 10.619 1.1781 1.2006 -2.9667 9463TIP3 H284964 10.861 1.623 10.607 1.3767 -0.0703 -0.5764 9464TIP3 OH284965 6.119 1.964 11.144 0.2144 -0.5354 0.5877 9464TIP3 H184966 6.033 1.978 11.183 0.1408 -0.3969 0.3825 9464TIP3 H284967 6.111 2.002 11.056 0.3194 -1.0034 0.3728 9465TIP3 OH284968 8.607 0.851 2.933 0.0605 -0.3406 -0.2383 9465TIP3 H184969 8.649 0.919 2.881 -0.4252 0.7696 0.7819 9465TIP3 H284970 8.531 0.894 2.973 -0.3517 -1.5180 0.3116 9466TIP3 OH284971 6.871 10.245 8.422 -0.0055 -0.0938 0.4824 9466TIP3 H184972 6.938 10.228 8.355 -1.2380 2.0972 -1.4772 9466TIP3 H284973 6.791 10.209 8.384 -0.4850 -0.0685 1.4570 9467TIP3 OH284974 7.236 4.467 8.834 -0.1209 -0.5889 0.2172 9467TIP3 H184975 7.291 4.450 8.758 1.1622 -0.4042 1.0737 9467TIP3 H284976 7.210 4.558 8.825 0.7099 -0.3252 0.4104 9468TIP3 OH284977 6.672 10.239 10.067 -0.5810 0.0820 -0.8234 9468TIP3 H184978 6.665 10.327 10.104 0.2951 -0.3804 0.5282 9468TIP3 H284979 6.653 10.250 9.974 0.5646 1.8746 -0.8942 9469TIP3 OH284980 4.184 10.060 13.407 0.2142 -0.5376 0.2322 9469TIP3 H184981 4.164 10.002 13.333 0.4885 0.4114 -0.6159 9469TIP3 H284982 4.156 10.146 13.377 -0.3517 -0.2426 1.5400 9470TIP3 OH284983 4.130 7.611 11.858 -0.1078 -0.1396 0.4493 9470TIP3 H184984 4.106 7.565 11.938 -1.5091 -1.9890 -0.9406 9470TIP3 H284985 4.218 7.577 11.837 0.0867 0.0376 0.9710 9471TIP3 OH284986 5.652 2.498 13.321 0.2263 -0.0768 -0.4136 9471TIP3 H184987 5.705 2.421 13.341 0.6141 0.2593 -0.1371 9471TIP3 H284988 5.576 2.492 13.379 -0.5564 -1.0789 -1.4931 9472TIP3 OH284989 2.986 3.911 9.158 0.2494 -0.0384 0.5421 9472TIP3 H184990 2.920 3.953 9.104 0.6383 -1.1078 -0.8325 9472TIP3 H284991 3.039 3.983 9.192 0.6749 0.6595 -1.4332 9473TIP3 OH284992 7.665 1.382 11.337 0.3632 -0.2602 0.2326 9473TIP3 H184993 7.641 1.305 11.388 0.7144 -0.4120 0.1708 9473TIP3 H284994 7.652 1.356 11.246 -0.3934 0.0550 0.2415 9474TIP3 OH284995 0.537 8.725 10.348 0.0228 0.4638 -0.2372 9474TIP3 H184996 0.619 8.720 10.299 0.6482 0.3148 0.7869 9474TIP3 H284997 0.545 8.658 10.416 -0.7596 0.7488 0.1546 9475TIP3 OH284998 9.295 11.143 8.514 -0.2832 -0.0800 -0.2338 9475TIP3 H184999 9.374 11.147 8.460 -1.0104 0.7509 -1.2889 9475TIP3 H285000 9.317 11.194 8.592 1.5274 -3.0762 1.3840 9476TIP3 OH285001 6.377 0.287 10.211 0.7050 -0.6881 -0.7642 9476TIP3 H185002 6.391 0.229 10.136 1.0043 -1.3417 -0.2126 9476TIP3 H285003 6.331 0.233 10.275 -0.9895 0.3182 -1.0650 9477TIP3 OH285004 8.473 3.741 10.432 -0.2058 0.3458 -0.1380 9477TIP3 H185005 8.511 3.661 10.468 -1.5927 -1.1226 -1.8023 9477TIP3 H285006 8.381 3.737 10.455 -1.4110 -1.1540 -4.3284 9478TIP3 OH285007 0.262 5.908 12.372 0.2729 0.1132 -0.0361 9478TIP3 H185008 0.323 5.846 12.411 1.6234 -0.4797 -2.8636 9478TIP3 H285009 0.294 5.994 12.399 0.2920 -0.2784 1.2729 9479TIP3 OH285010 5.139 0.238 12.155 -0.5722 -0.0486 -0.2977 9479TIP3 H185011 5.183 0.322 12.166 0.8173 -0.6453 -1.0275 9479TIP3 H285012 5.110 0.215 12.243 1.3970 -0.0322 0.4130 9480TIP3 OH285013 4.492 7.180 0.982 -0.0204 -0.0001 0.3554 9480TIP3 H185014 4.480 7.090 0.951 -0.6450 -0.1443 0.9850 9480TIP3 H285015 4.440 7.185 1.062 0.0476 0.9117 0.3559 9481TIP3 OH285016 1.863 1.505 9.443 0.1434 0.4596 0.1628 9481TIP3 H185017 1.781 1.496 9.492 0.3829 -0.6576 0.3843 9481TIP3 H285018 1.874 1.421 9.399 0.7734 0.8763 -0.4906 9482TIP3 OH285019 6.223 3.209 9.551 0.5189 -0.5794 -0.1342 9482TIP3 H185020 6.214 3.289 9.499 -0.7537 -0.1491 0.6929 9482TIP3 H285021 6.200 3.236 9.640 -0.4988 -1.9758 0.0652 9483TIP3 OH285022 9.178 3.419 4.019 0.1042 0.0152 -0.1131 9483TIP3 H185023 9.134 3.376 3.947 -1.0887 0.1430 0.5141 9483TIP3 H285024 9.194 3.508 3.988 1.8266 -0.5916 -1.0999 9484TIP3 OH285025 1.081 5.409 0.116 0.2541 0.1280 -0.2844 9484TIP3 H185026 1.144 5.473 0.082 1.5808 -0.7215 0.4703 9484TIP3 H285027 1.116 5.324 0.087 -1.8593 -0.2777 -1.9096 9485TIP3 OH285028 4.747 3.002 10.332 0.2504 -1.2120 -0.0525 9485TIP3 H185029 4.836 2.983 10.301 0.1591 -3.6163 0.9132 9485TIP3 H285030 4.690 2.967 10.264 -0.1816 3.2739 -2.3760 9486TIP3 OH285031 8.589 5.080 10.193 0.8054 0.1599 0.4758 9486TIP3 H185032 8.530 5.144 10.152 -1.1297 1.1513 4.2367 9486TIP3 H285033 8.533 5.004 10.211 2.0919 -1.0578 -0.4636 9487TIP3 OH285034 1.703 1.596 9.216 -0.3734 1.4185 -0.2203 9487TIP3 H185035 1.609 1.600 9.201 -0.7727 -0.1016 1.3944 9487TIP3 H285036 1.711 1.585 9.311 1.2184 -1.7801 -0.5863 9488TIP3 OH285037 0.054 10.076 11.561 -0.1426 -0.3438 -0.4707 9488TIP3 H185038 0.124 10.089 11.497 -1.3630 -0.4499 -1.8844 9488TIP3 H285039 0.068 10.144 11.627 -0.3707 1.5508 -2.2577 9489TIP3 OH285040 4.454 11.094 12.550 -0.1163 -0.1571 -0.0120 9489TIP3 H185041 4.425 11.143 12.627 -0.7605 0.9468 -0.9233 9489TIP3 H285042 4.468 11.160 12.483 1.8742 -0.9476 -0.4449 9490TIP3 OH285043 3.741 3.212 0.242 -0.0682 0.2886 0.4302 9490TIP3 H185044 3.808 3.238 0.179 -0.7987 1.7463 0.1908 9490TIP3 H285045 3.709 3.295 0.278 -1.7005 -0.3497 0.5622 9491TIP3 OH285046 11.052 7.057 12.846 -0.3166 -0.6486 -0.4344 9491TIP3 H185047 10.958 7.062 12.828 -0.2585 -1.1451 -0.8932 9491TIP3 H285048 11.076 7.145 12.876 -0.9280 -0.5247 -0.2974 9492TIP3 OH285049 1.589 10.640 1.448 0.0329 -0.2252 0.6892 9492TIP3 H185050 1.590 10.661 1.354 0.9060 -2.1164 0.2171 9492TIP3 H285051 1.504 10.669 1.478 -0.0775 0.8788 -0.5783 9493TIP3 OH285052 5.795 3.319 10.649 -0.0447 -0.4784 0.0448 9493TIP3 H185053 5.857 3.295 10.580 -1.2929 -3.1723 -0.2814 9493TIP3 H285054 5.813 3.411 10.666 3.0593 -0.7604 -0.9884 9494TIP3 OH285055 10.430 0.131 8.202 0.5543 0.1894 -0.1833 9494TIP3 H185056 10.362 0.082 8.249 1.4333 0.3207 1.2603 9494TIP3 H285057 10.392 0.147 8.116 -1.1909 0.1236 0.5356 9495TIP3 OH285058 8.998 9.651 10.241 -0.4555 0.3840 -0.3937 9495TIP3 H185059 8.962 9.619 10.324 -0.4614 0.0727 -0.5154 9495TIP3 H285060 8.981 9.746 10.242 1.3003 0.7258 0.8534 9496TIP3 OH285061 9.640 11.222 12.690 0.1190 -0.1717 -0.2800 9496TIP3 H185062 9.698 11.242 12.763 0.2676 0.9937 -0.6957 9496TIP3 H285063 9.689 11.160 12.636 0.0791 -0.8942 0.4994 9497TIP3 OH285064 7.822 0.137 9.949 -0.4893 -0.0544 -0.7816 9497TIP3 H185065 7.894 0.153 10.010 -0.5956 0.3745 -0.7626 9497TIP3 H285066 7.757 0.204 9.970 -0.3961 0.2939 -1.5627 9498TIP3 OH285067 4.081 8.528 9.634 0.0907 -0.2425 0.0137 9498TIP3 H185068 3.996 8.537 9.678 0.8637 -0.7290 1.7127 9498TIP3 H285069 4.087 8.435 9.612 0.0280 -0.1356 -0.4665 9499TIP3 OH285070 1.426 4.074 0.513 0.1113 0.3443 0.5183 9499TIP3 H185071 1.481 4.018 0.568 -2.5982 -0.8392 2.2438 9499TIP3 H285072 1.336 4.048 0.534 -1.1814 2.4047 -1.8530 9500TIP3 OH285073 3.416 7.907 9.211 0.3408 0.0532 -0.2567 9500TIP3 H185074 3.411 7.997 9.242 0.2674 -0.6187 1.8148 9500TIP3 H285075 3.333 7.867 9.238 0.3665 -0.6418 -1.1620 9501TIP3 OH285076 10.572 0.228 8.432 -0.1271 0.1346 -0.0844 9501TIP3 H185077 10.513 0.220 8.357 -0.1812 1.0644 -0.1557 9501TIP3 H285078 10.518 0.268 8.500 -0.3792 -1.6692 0.8291 9502TIP3 OH285079 6.273 7.025 11.395 0.0867 0.6008 0.4979 9502TIP3 H185080 6.200 6.969 11.421 0.2430 0.1710 0.0368 9502TIP3 H285081 6.265 7.102 11.451 -0.9520 0.7412 0.1780 9503TIP3 OH285082 5.580 9.331 10.088 0.6331 -1.0174 -0.2411 9503TIP3 H185083 5.504 9.321 10.146 -0.0944 0.8588 -0.8083 9503TIP3 H285084 5.653 9.294 10.138 -0.4139 -1.7099 0.8367 9504TIP3 OH285085 3.545 3.968 2.735 -0.7552 -0.4939 0.0654 9504TIP3 H185086 3.612 4.020 2.779 0.4708 -2.6046 0.8389 9504TIP3 H285087 3.514 4.024 2.664 3.3267 -0.1522 -1.6949 9505TIP3 OH285088 0.191 11.136 10.161 -0.7054 -0.3281 -0.0882 9505TIP3 H185089 0.141 11.216 10.146 -1.1005 -0.1815 1.7691 9505TIP3 H285090 0.132 11.065 10.134 0.1088 -0.0453 -2.9799 9506TIP3 OH285091 7.739 0.320 3.327 0.3385 -0.1230 0.2208 9506TIP3 H185092 7.731 0.400 3.380 1.0584 1.2746 -1.6482 9506TIP3 H285093 7.655 0.276 3.338 -0.4302 1.3621 0.6195 9507TIP3 OH285094 6.519 7.919 9.207 -0.2465 0.2865 0.1779 9507TIP3 H185095 6.599 7.871 9.186 -1.1851 -1.1791 -0.2679 9507TIP3 H285096 6.479 7.937 9.122 -0.8586 0.1197 0.4195 9508TIP3 OH285097 7.629 10.713 11.310 0.2978 0.3828 0.0139 9508TIP3 H185098 7.658 10.784 11.254 0.2727 1.5111 1.3672 9508TIP3 H285099 7.706 10.658 11.322 0.9207 1.3780 0.6789 9509TIP3 OH285100 6.269 7.353 10.970 -0.0588 -0.0401 -0.0375 9509TIP3 H185101 6.347 7.379 10.923 -1.1312 0.3807 -1.6694 9509TIP3 H285102 6.301 7.309 11.048 1.8391 3.5358 1.4195 9510TIP3 OH285103 1.630 10.301 10.655 0.6577 -0.3843 -0.1195 9510TIP3 H185104 1.584 10.293 10.738 -0.5810 -0.1177 -0.7448 9510TIP3 H285105 1.586 10.373 10.610 2.0653 0.2471 -0.5387 9511TIP3 OH285106 6.655 7.699 11.276 0.1862 -0.1524 -0.0461 9511TIP3 H185107 6.664 7.765 11.345 1.1261 -0.5361 0.2223 9511TIP3 H285108 6.697 7.738 11.199 -2.4579 1.0340 -1.0058 9512TIP3 OH285109 2.547 1.814 10.730 0.1583 -0.3857 0.2104 9512TIP3 H185110 2.535 1.789 10.638 -0.3923 1.6800 -0.3260 9512TIP3 H285111 2.473 1.773 10.776 -1.3096 0.9814 -0.8125 9513TIP3 OH285112 11.377 2.146 1.660 0.2677 -0.5782 -0.0613 9513TIP3 H185113 11.350 2.105 1.578 0.3405 0.0366 -0.4017 9513TIP3 H285114 11.413 2.075 1.712 -0.4365 -1.1066 -0.2773 9514TIP3 OH285115 0.960 5.400 9.563 0.1259 0.5169 0.0664 9514TIP3 H185116 0.918 5.336 9.621 -1.5148 1.6934 0.2531 9514TIP3 H285117 0.969 5.354 9.479 -0.0862 -0.2760 0.4677 9515TIP3 OH285118 9.267 1.762 12.278 0.4147 -0.0184 -0.1431 9515TIP3 H185119 9.197 1.763 12.343 -1.0739 -1.2782 -1.6270 9515TIP3 H285120 9.244 1.833 12.217 -0.6570 -1.5541 -1.6252 9516TIP3 OH285121 1.416 1.345 0.356 0.3308 0.6565 -0.0249 9516TIP3 H185122 1.388 1.437 0.366 1.2369 0.9075 0.2226 9516TIP3 H285123 1.511 1.349 0.350 0.3024 -0.1095 -1.7220 9517TIP3 OH285124 9.405 1.684 9.556 -0.6352 0.3356 -0.6842 9517TIP3 H185125 9.333 1.639 9.512 -0.1592 1.5139 -2.8266 9517TIP3 H285126 9.482 1.664 9.503 0.8629 -1.4804 1.9344 9518TIP3 OH285127 9.980 3.892 1.007 -0.2101 -0.1616 0.4062 9518TIP3 H185128 9.982 3.987 1.021 2.1533 -0.1336 0.2909 9518TIP3 H285129 10.036 3.856 1.076 -0.1471 -1.3645 -0.2442 9519TIP3 OH285130 1.923 0.365 10.987 -0.0657 -0.4463 0.3133 9519TIP3 H185131 1.839 0.370 10.940 -0.3284 -2.6389 0.4164 9519TIP3 H285132 1.936 0.453 11.023 -2.2557 0.0040 0.1718 9520TIP3 OH285133 7.651 0.248 11.988 -0.0836 -0.0856 0.0921 9520TIP3 H185134 7.722 0.238 12.051 -0.5191 2.6021 1.1640 9520TIP3 H285135 7.674 0.327 11.939 -2.4284 1.0355 0.6827 9521TIP3 OH285136 10.124 4.511 11.370 -0.6583 -0.1326 -0.6869 9521TIP3 H185137 10.206 4.503 11.419 -0.9224 -0.3862 -0.2827 9521TIP3 H285138 10.100 4.604 11.378 -0.8006 -0.2134 -0.1708 9522TIP3 OH285139 7.257 2.398 12.217 0.1013 -0.6370 0.1005 9522TIP3 H185140 7.208 2.393 12.299 0.0342 -0.5778 0.0644 9522TIP3 H285141 7.348 2.412 12.244 0.0386 -0.3214 0.1611 9523TIP3 OH285142 9.274 0.812 11.276 -0.1855 0.1222 0.0484 9523TIP3 H185143 9.215 0.742 11.303 1.6449 -1.1940 0.9172 9523TIP3 H285144 9.330 0.771 11.209 0.3586 0.9930 -0.0406 9524TIP3 OH285145 10.557 10.920 0.892 0.1062 -0.0359 -0.1215 9524TIP3 H185146 10.597 10.871 0.819 0.0007 -1.2646 0.6160 9524TIP3 H285147 10.511 10.853 0.943 -0.1560 0.8680 0.8498 9525TIP3 OH285148 2.472 6.429 3.212 0.0756 0.4603 1.1967 9525TIP3 H185149 2.539 6.476 3.161 2.2689 -2.7017 0.8566 9525TIP3 H285150 2.499 6.440 3.303 0.3358 0.2148 1.1498 9526TIP3 OH285151 2.677 7.482 13.469 -0.1089 -0.3404 0.1529 9526TIP3 H185152 2.606 7.544 13.484 1.2872 1.1381 0.9480 9526TIP3 H285153 2.754 7.522 13.510 1.2192 -1.8376 -0.7330 9527TIP3 OH285154 10.307 10.143 12.110 0.1163 0.4547 -0.1896 9527TIP3 H185155 10.266 10.164 12.193 0.8964 2.0567 -0.1787 9527TIP3 H285156 10.310 10.226 12.063 -1.3578 -0.6024 -2.3253 9528TIP3 OH285157 3.610 10.232 12.452 0.4565 -0.1593 -0.1172 9528TIP3 H185158 3.554 10.307 12.434 1.1195 0.1080 -1.1172 9528TIP3 H285159 3.671 10.263 12.519 0.0867 -0.1317 0.2119 9529TIP3 OH285160 9.650 2.373 9.663 -0.0629 0.7132 -0.2916 9529TIP3 H185161 9.629 2.402 9.752 1.2481 0.8084 0.0102 9529TIP3 H285162 9.723 2.429 9.637 -1.5179 1.8619 -2.0992 9530TIP3 OH285163 6.337 0.546 12.858 0.3330 -0.6800 0.0267 9530TIP3 H185164 6.246 0.551 12.827 0.0319 0.6407 0.9915 9530TIP3 H285165 6.364 0.456 12.840 -0.9276 -0.9009 -0.9253 9531TIP3 OH285166 9.183 5.611 1.132 0.5936 0.0706 0.0852 9531TIP3 H185167 9.249 5.548 1.163 0.9514 0.3196 -0.1563 9531TIP3 H285168 9.226 5.655 1.058 0.7498 1.3318 0.8958 9532TIP3 OH285169 10.942 9.219 11.492 0.6102 0.2095 0.3690 9532TIP3 H185170 10.910 9.131 11.471 -2.9463 1.1279 1.2275 9532TIP3 H285171 10.991 9.208 11.573 -0.3348 -0.9103 0.8086 9533TIP3 OH285172 6.648 9.282 11.794 -0.0014 0.1511 1.2169 9533TIP3 H185173 6.674 9.348 11.730 2.9223 -1.7720 0.1590 9533TIP3 H285174 6.586 9.226 11.747 1.9565 -1.1158 -0.0174 9534TIP3 OH285175 2.644 2.793 12.507 -0.7130 -0.7689 0.2170 9534TIP3 H185176 2.737 2.784 12.490 -0.7861 -0.5292 -0.3101 9534TIP3 H285177 2.625 2.886 12.494 -1.1031 -0.8864 -0.0818 9535TIP3 OH285178 3.929 3.354 0.766 -0.3505 0.1673 -0.0671 9535TIP3 H185179 3.951 3.445 0.747 1.5257 -0.7087 -2.6118 9535TIP3 H285180 3.992 3.327 0.833 0.3499 0.2261 -0.6945 9536TIP3 OH285181 7.158 1.474 8.803 -0.0448 0.0994 0.1273 9536TIP3 H185182 7.212 1.532 8.749 -1.4499 -0.2277 -1.7399 9536TIP3 H285183 7.104 1.534 8.855 2.1422 0.4362 2.1911 9537TIP3 OH285184 1.046 3.945 2.743 -0.2075 -0.0441 -0.0495 9537TIP3 H185185 1.015 3.937 2.653 -0.0876 -0.6014 -0.0455 9537TIP3 H285186 1.139 3.967 2.735 -0.6396 1.9217 -0.0631 9538TIP3 OH285187 6.298 1.129 2.187 0.1054 0.1036 0.5025 9538TIP3 H185188 6.246 1.177 2.251 -2.1914 -0.8009 -0.5999 9538TIP3 H285189 6.305 1.188 2.112 -0.3663 -0.2373 0.1892 9539TIP3 OH285190 1.047 2.717 11.777 0.4540 -0.0512 -0.0893 9539TIP3 H185191 0.990 2.779 11.733 1.6537 0.2588 -1.2663 9539TIP3 H285192 1.105 2.772 11.831 -0.0968 -0.3342 0.8058 9540TIP3 OH285193 0.251 10.592 13.499 -0.0329 0.4513 -0.4848 9540TIP3 H185194 0.158 10.568 13.500 0.1913 -0.4483 0.1046 9540TIP3 H285195 0.276 10.588 13.407 -0.9914 2.4818 -0.9061 9541TIP3 OH285196 8.969 3.627 0.793 0.5676 -0.1813 0.1207 9541TIP3 H185197 8.936 3.668 0.713 -0.8622 -2.3584 -0.4670 9541TIP3 H285198 9.017 3.551 0.763 0.5468 -0.6812 1.3141 9542TIP3 OH285199 4.859 9.715 11.761 -0.7458 -0.6233 1.0330 9542TIP3 H185200 4.766 9.698 11.746 -0.3735 -1.7787 -0.2227 9542TIP3 H285201 4.903 9.635 11.731 0.7510 0.4871 0.1380 9543TIP3 OH285202 6.549 5.887 8.885 0.1823 0.0408 0.3866 9543TIP3 H185203 6.554 5.833 8.806 -2.7145 -0.7163 0.5856 9543TIP3 H285204 6.603 5.841 8.949 0.5777 -0.6941 -0.4629 9544TIP3 OH285205 10.320 6.890 13.304 0.5508 -0.1566 -0.0120 9544TIP3 H185206 10.354 6.939 13.379 0.0831 -2.6154 1.9297 9544TIP3 H285207 10.235 6.931 13.285 0.8625 0.7552 0.5059 9545TIP3 OH285208 10.043 10.639 12.305 -0.6848 -0.1985 0.2380 9545TIP3 H185209 10.077 10.716 12.259 1.9371 -0.4632 1.5287 9545TIP3 H285210 9.983 10.675 12.370 -1.1196 0.5424 -0.5510 9546TIP3 OH285211 10.202 11.009 3.620 -0.3739 -0.4175 0.0175 9546TIP3 H185212 10.293 11.011 3.648 -0.5760 -2.0771 0.8978 9546TIP3 H285213 10.178 11.102 3.611 0.9696 0.0806 1.1691 9547TIP3 OH285214 1.938 5.858 13.172 -0.0637 -0.5352 0.4078 9547TIP3 H185215 1.878 5.857 13.097 -0.5413 1.6296 0.6950 9547TIP3 H285216 2.010 5.802 13.146 0.3468 1.0322 -2.1761 9548TIP3 OH285217 9.073 3.400 1.097 -0.3027 0.0181 -0.5854 9548TIP3 H185218 9.087 3.306 1.113 1.5817 0.3343 -0.1442 9548TIP3 H285219 9.108 3.443 1.175 -0.3558 1.1316 -1.1577 9549TIP3 OH285220 8.295 0.688 0.101 0.2321 -0.2127 -0.1657 9549TIP3 H185221 8.310 0.702 0.007 -0.9280 0.3412 -0.2907 9549TIP3 H285222 8.362 0.625 0.127 -0.0764 -1.1667 -1.5920 9550TIP3 OH285223 9.500 5.134 9.359 0.0209 -0.4283 0.4255 9550TIP3 H185224 9.457 5.048 9.364 -0.7444 -0.1479 -0.9526 9550TIP3 H285225 9.443 5.186 9.303 1.7402 0.2134 -0.7963 9551TIP3 OH285226 3.119 9.179 11.435 -0.3287 -0.7093 0.4813 9551TIP3 H185227 3.053 9.206 11.372 1.5467 0.0496 -1.2773 9551TIP3 H285228 3.144 9.260 11.480 2.3291 -0.0467 -1.8811 9552TIP3 OH285229 2.822 3.142 9.213 -0.2323 0.0468 -0.5845 9552TIP3 H185230 2.853 3.207 9.150 -1.7323 0.5998 -0.7987 9552TIP3 H285231 2.858 3.170 9.297 2.5196 -1.1868 -1.2406 9553TIP3 OH285232 2.028 2.957 1.297 -0.0264 -0.6936 -0.6437 9553TIP3 H185233 2.060 3.029 1.241 0.9586 -0.8630 -0.3083 9553TIP3 H285234 1.966 2.999 1.356 0.7061 -0.0620 -0.3069 9554TIP3 OH285235 0.028 1.077 9.259 -0.0383 0.0756 0.4022 9554TIP3 H185236 0.095 1.121 9.207 -0.0986 0.7446 0.8840 9554TIP3 H285237 0.049 1.100 9.349 -0.5715 -0.1990 0.5987 9555TIP3 OH285238 10.007 1.283 10.313 0.0604 -0.2490 0.0542 9555TIP3 H185239 9.989 1.375 10.295 -0.1518 -0.6540 -2.0466 9555TIP3 H285240 9.944 1.259 10.382 -2.9876 0.1067 -2.4110 9556TIP3 OH285241 9.370 7.437 10.013 0.1589 -0.2511 0.0852 9556TIP3 H185242 9.376 7.358 9.958 -0.3271 0.1340 -0.5422 9556TIP3 H285243 9.440 7.427 10.077 0.9490 -0.5821 -0.7928 9557TIP3 OH285244 2.447 2.250 10.359 -0.1376 0.5341 -0.8288 9557TIP3 H185245 2.498 2.227 10.282 -0.0209 -0.0440 -0.5857 9557TIP3 H285246 2.362 2.209 10.346 0.1243 -0.1978 -0.3194 9558TIP3 OH285247 6.040 11.032 3.610 -0.2795 -0.0560 -0.0024 9558TIP3 H185248 6.019 10.944 3.578 -0.5897 0.3633 -0.9731 9558TIP3 H285249 6.073 11.017 3.699 1.8986 -1.3767 -0.9633 9559TIP3 OH285250 3.058 3.085 8.707 -0.5403 0.0194 0.7035 9559TIP3 H185251 3.078 3.178 8.714 2.4544 -0.0961 -3.0807 9559TIP3 H285252 3.097 3.046 8.785 1.4158 1.5930 0.5764 9560TIP3 OH285253 4.880 8.239 9.735 0.4432 0.1930 0.0267 9560TIP3 H185254 4.918 8.308 9.788 -0.8705 0.4314 0.6801 9560TIP3 H285255 4.786 8.250 9.744 0.1899 -0.2927 -1.6766 9561TIP3 OH285256 1.998 3.622 12.675 -0.4173 -0.1081 -0.2195 9561TIP3 H185257 2.036 3.609 12.589 1.9811 1.0896 0.5531 9561TIP3 H285258 1.964 3.712 12.673 -0.8571 -0.2689 -0.0830 9562TIP3 OH285259 2.391 6.469 9.544 -0.0891 0.1325 -0.0429 9562TIP3 H185260 2.370 6.550 9.592 1.2267 -0.8014 2.2946 9562TIP3 H285261 2.484 6.478 9.523 -0.0792 -0.5109 -0.2833 9563TIP3 OH285262 3.738 7.689 11.921 -0.2146 0.2818 -0.1607 9563TIP3 H185263 3.663 7.729 11.967 0.0385 1.5376 -0.7755 9563TIP3 H285264 3.791 7.650 11.990 -1.5141 -0.7863 0.2735 9564TIP3 OH285265 0.837 7.139 0.561 0.5588 0.4312 -0.4615 9564TIP3 H185266 0.751 7.155 0.601 0.1145 -0.5187 -1.0109 9564TIP3 H285267 0.823 7.152 0.468 0.9083 -0.1481 -0.6007 9565TIP3 OH285268 9.100 9.502 9.456 -0.2110 -0.1948 0.6111 9565TIP3 H185269 9.101 9.406 9.453 -0.4414 -0.1759 -1.3432 9565TIP3 H285270 9.100 9.528 9.364 -0.2090 1.6910 1.1213 9566TIP3 OH285271 5.699 10.934 12.343 0.1788 0.1612 -0.8133 9566TIP3 H185272 5.677 11.007 12.400 0.8155 0.8975 -1.4830 9566TIP3 H285273 5.624 10.924 12.285 0.0778 0.2637 -0.6987 9567TIP3 OH285274 6.304 8.786 9.937 0.7772 0.6434 -0.8908 9567TIP3 H185275 6.388 8.750 9.966 0.6579 -0.1698 -1.4874 9567TIP3 H285276 6.244 8.712 9.942 -0.3739 1.6424 1.2347 9568TIP3 OH285277 3.493 3.759 11.181 -0.2000 0.5792 0.3605 9568TIP3 H185278 3.508 3.853 11.182 -0.9487 0.7017 0.7694 9568TIP3 H285279 3.404 3.748 11.215 -0.1573 -0.2678 0.2306 9569TIP3 OH285280 5.145 10.935 12.335 -0.1076 0.4459 0.1660 9569TIP3 H185281 5.096 10.853 12.324 0.5141 0.2655 -1.4164 9569TIP3 H285282 5.151 10.972 12.247 0.2418 1.8517 0.7504 9570TIP3 OH285283 8.383 8.206 11.794 0.0835 -0.2956 -0.0863 9570TIP3 H185284 8.314 8.142 11.779 -1.7828 1.8833 -1.4956 9570TIP3 H285285 8.356 8.253 11.873 1.2364 -0.9679 0.7301 9571TIP3 OH285286 9.913 8.132 10.719 1.1899 0.6010 -0.3121 9571TIP3 H185287 9.854 8.065 10.686 -0.9966 0.8936 2.6364 9571TIP3 H285288 9.953 8.093 10.797 2.0047 1.7826 -0.1108 9572TIP3 OH285289 10.100 3.755 13.333 0.1818 -0.2307 0.4247 9572TIP3 H185290 10.033 3.697 13.370 0.0823 0.4826 1.3726 9572TIP3 H285291 10.089 3.745 13.238 -1.5953 0.2225 0.5476 9573TIP3 OH285292 10.160 5.480 8.645 0.3940 -0.0047 0.2981 9573TIP3 H185293 10.197 5.433 8.720 1.7246 2.0298 0.9944 9573TIP3 H285294 10.207 5.563 8.643 -0.8366 0.7146 -1.7690 9574TIP3 OH285295 8.815 4.323 2.502 -0.2784 0.0666 -0.6338 9574TIP3 H185296 8.823 4.240 2.548 -0.8731 0.9001 1.0541 9574TIP3 H285297 8.729 4.357 2.527 -0.0476 1.2046 -1.2755 9575TIP3 OH285298 9.688 11.375 9.812 -0.0910 -0.0332 0.1892 9575TIP3 H185299 9.602 11.357 9.850 -0.8131 1.3860 -0.6789 9575TIP3 H285300 9.736 11.419 9.883 -0.9163 1.2522 -0.0040 9576TIP3 OH285301 11.619 0.074 13.258 0.3546 -0.3639 0.2297 9576TIP3 H185302 11.656 0.007 13.200 -0.6606 -0.8502 0.1112 9576TIP3 H285303 11.524 0.059 13.253 0.1886 0.3209 1.1366 9577TIP3 OH285304 3.245 3.747 9.192 0.1760 0.1761 -0.1886 9577TIP3 H185305 3.327 3.725 9.148 -0.3405 1.2540 -1.7705 9577TIP3 H285306 3.202 3.809 9.134 -0.2764 2.2299 2.1594 9578TIP3 OH285307 10.559 2.801 11.698 0.3950 -0.0114 -0.2017 9578TIP3 H185308 10.472 2.776 11.728 0.3734 -0.0291 -0.2801 9578TIP3 H285309 10.550 2.891 11.669 0.1976 -0.2921 -1.0321 9579TIP3 OH285310 5.290 3.542 9.917 0.0546 -0.4061 -0.2611 9579TIP3 H185311 5.245 3.602 9.977 0.5692 -0.5403 0.2710 9579TIP3 H285312 5.242 3.459 9.925 -0.3895 -0.1920 -0.6695 9580TIP3 OH285313 7.391 1.148 10.494 -0.2710 0.0609 0.2829 9580TIP3 H185314 7.417 1.238 10.511 0.4390 -0.2277 0.7854 9580TIP3 H285315 7.363 1.114 10.579 -2.1698 0.2965 -0.1984 9581TIP3 OH285316 8.310 11.031 2.342 -0.5567 0.1588 0.4256 9581TIP3 H185317 8.373 10.975 2.296 3.1246 1.5889 3.2354 9581TIP3 H285318 8.226 11.013 2.298 1.0768 -4.3466 -1.5304 9582TIP3 OH285319 5.697 10.758 12.616 0.4757 -0.7576 -0.9176 9582TIP3 H185320 5.679 10.681 12.562 0.2430 -1.7000 0.4580 9582TIP3 H285321 5.705 10.723 12.705 -0.4622 0.9149 -0.1406 9583TIP3 OH285322 9.155 1.880 13.448 0.2477 -0.5222 -0.2913 9583TIP3 H185323 9.067 1.852 13.423 -0.0427 -0.2247 0.3717 9583TIP3 H285324 9.153 1.882 13.544 0.3640 1.3538 -0.2926 9584TIP3 OH285325 0.328 2.830 12.767 -0.2992 -0.2985 -0.0662 9584TIP3 H185326 0.271 2.899 12.734 0.7907 0.0465 -1.3179 9584TIP3 H285327 0.353 2.859 12.855 1.0093 1.5135 -0.9653 9585TIP3 OH285328 2.201 10.789 5.577 0.2015 -0.2766 -0.3996 9585TIP3 H185329 2.244 10.744 5.649 -0.6760 -0.1130 0.2450 9585TIP3 H285330 2.271 10.834 5.531 0.7736 -0.3909 0.3485 9586TIP3 OH285331 3.412 4.381 11.798 -0.0426 -0.5692 -0.1163 9586TIP3 H185332 3.424 4.349 11.708 0.2511 -2.1348 0.4505 9586TIP3 H285333 3.477 4.334 11.849 -0.5657 -0.0994 1.0077 9587TIP3 OH285334 6.965 10.333 12.429 0.7026 -0.5182 0.2330 9587TIP3 H185335 6.883 10.364 12.391 0.8459 -0.3456 0.0656 9587TIP3 H285336 6.971 10.241 12.401 0.9923 -0.2934 -0.4867 9588TIP3 OH285337 9.087 8.958 1.010 0.1026 -0.2565 -0.6671 9588TIP3 H185338 9.118 8.888 0.952 -0.3214 -0.0267 -1.1733 9588TIP3 H285339 9.142 8.950 1.087 2.4326 1.0117 -2.0810 9589TIP3 OH285340 6.906 6.544 1.195 -0.5578 0.2207 0.0505 9589TIP3 H185341 6.908 6.458 1.236 -1.4253 0.1944 0.0678 9589TIP3 H285342 6.813 6.559 1.176 -0.8830 2.3413 2.6119 9590TIP3 OH285343 7.377 8.237 13.561 0.1629 -0.3324 0.5063 9590TIP3 H185344 7.396 8.268 13.649 1.1574 -0.7690 0.4604 9590TIP3 H285345 7.462 8.213 13.524 -0.3341 -1.1051 -0.2071 9591TIP3 OH285346 6.093 6.013 11.023 0.2554 0.1693 -0.3018 9591TIP3 H185347 6.073 6.047 11.110 -1.0743 2.0028 -1.2358 9591TIP3 H285348 6.187 6.029 11.012 0.0596 1.7484 0.0855 9592TIP3 OH285349 0.913 2.337 9.922 -0.6735 -0.0881 -0.5428 9592TIP3 H185350 0.927 2.250 9.960 -0.2681 -0.4162 -1.4267 9592TIP3 H285351 0.839 2.325 9.862 -1.5603 0.5162 0.4015 9593TIP3 OH285352 4.168 1.462 2.230 0.0750 0.4412 -0.4498 9593TIP3 H185353 4.214 1.384 2.200 -0.7124 -0.9761 1.7306 9593TIP3 H285354 4.087 1.464 2.178 0.5570 0.3969 -1.2117 9594TIP3 OH285355 7.015 4.725 9.850 -0.2028 0.4629 -0.4360 9594TIP3 H185356 6.976 4.796 9.799 -0.2019 0.3134 -0.6458 9594TIP3 H285357 7.044 4.661 9.784 0.3361 0.5422 -0.2814 9595TIP3 OH285358 6.749 11.534 12.193 0.3341 0.0147 -0.2396 9595TIP3 H185359 6.764 11.449 12.236 2.5956 -0.0060 -0.9230 9595TIP3 H285360 6.687 11.514 12.123 -1.4483 -0.4467 1.4116 9596TIP3 OH285361 3.114 10.999 0.626 0.1049 -0.2261 -0.2127 9596TIP3 H185362 3.181 10.932 0.618 0.1169 -0.2509 0.1069 9596TIP3 H285363 3.092 11.022 0.535 0.2190 -0.5404 -0.3199 9597TIP3 OH285364 1.660 0.328 4.661 0.3418 -0.1924 0.0721 9597TIP3 H185365 1.601 0.361 4.729 -0.6400 -0.1984 -0.7483 9597TIP3 H285366 1.746 0.326 4.703 -0.2133 -0.0765 1.2666 9598TIP3 OH285367 7.015 0.660 1.300 0.4412 -0.5173 0.1184 9598TIP3 H185368 7.011 0.754 1.284 -1.7142 0.0049 3.0122 9598TIP3 H285369 6.959 0.621 1.233 -1.6646 0.6904 1.1100 9599TIP3 OH285370 10.310 4.276 13.241 -0.5526 0.5556 -0.2015 9599TIP3 H185371 10.302 4.306 13.332 3.1985 0.9542 0.1620 9599TIP3 H285372 10.269 4.344 13.189 -0.9512 1.3512 1.1119 9600TIP3 OH285373 7.213 5.188 11.696 0.4083 -0.7582 -0.9190 9600TIP3 H185374 7.257 5.258 11.648 -1.2056 0.4005 -0.7962 9600TIP3 H285375 7.228 5.210 11.788 -0.2591 -0.4427 -0.8783 9601TIP3 OH285376 10.934 1.285 11.181 -0.1606 -0.0822 -0.2105 9601TIP3 H185377 10.941 1.260 11.088 -1.8530 -1.1328 -0.0877 9601TIP3 H285378 10.988 1.363 11.188 1.3701 -0.9359 -1.7082 9602TIP3 OH285379 3.305 7.388 2.964 -0.7134 -0.4010 0.0391 9602TIP3 H185380 3.231 7.432 2.922 -1.3027 -0.2204 1.2259 9602TIP3 H285381 3.268 7.346 3.042 0.3631 -0.6277 0.4567 9603TIP3 OH285382 8.932 0.416 12.947 0.0612 0.0937 -0.6451 9603TIP3 H185383 8.979 0.440 12.867 0.3488 -0.5090 -0.6603 9603TIP3 H285384 8.959 0.482 13.011 0.7208 -0.0735 -0.7334 9604TIP3 OH285385 7.496 4.133 10.801 -0.4166 -0.0470 0.4873 9604TIP3 H185386 7.444 4.143 10.721 0.3494 0.2873 0.0211 9604TIP3 H285387 7.554 4.209 10.802 -1.2735 0.6262 2.0290 9605TIP3 OH285388 11.439 1.508 0.753 0.0349 0.2513 0.6587 9605TIP3 H185389 11.488 1.588 0.732 -0.4353 0.3468 -0.1487 9605TIP3 H285390 11.492 1.437 0.718 -0.7271 0.4082 -0.8858 9606TIP3 OH285391 9.776 11.588 1.796 0.4242 0.2664 -0.1483 9606TIP3 H185392 9.699 11.540 1.824 0.0919 0.2961 -0.9955 9606TIP3 H285393 9.790 11.653 1.865 -0.5524 0.5325 -0.1858 9607TIP3 OH285394 9.235 6.681 9.602 -0.5504 -0.2244 0.7164 9607TIP3 H185395 9.153 6.640 9.630 -0.5004 -0.7917 0.0690 9607TIP3 H285396 9.294 6.670 9.677 -0.2417 -2.2110 0.2374 9608TIP3 OH285397 2.391 9.963 4.760 0.1423 0.1658 -0.8116 9608TIP3 H185398 2.302 9.994 4.775 0.7933 2.9153 -2.0083 9608TIP3 H285399 2.430 9.960 4.847 -0.6620 0.4776 -0.4297 9609TIP3 OH285400 4.240 7.987 13.572 -0.1163 0.0447 -0.7544 9609TIP3 H185401 4.262 8.065 13.522 -0.7557 0.1157 -0.9309 9609TIP3 H285402 4.305 7.921 13.544 -0.4280 0.1024 -1.6301 9610TIP3 OH285403 10.616 10.179 9.344 0.3489 0.1746 0.2352 9610TIP3 H185404 10.638 10.263 9.304 -3.7060 0.8443 -1.0171 9610TIP3 H285405 10.591 10.201 9.434 -1.9890 0.6457 -0.4668 9611TIP3 OH285406 10.335 6.393 1.407 0.2766 0.5028 0.0890 9611TIP3 H185407 10.305 6.446 1.333 0.4944 2.0466 1.0662 9611TIP3 H285408 10.272 6.411 1.477 0.4616 -0.3984 0.5040 9612TIP3 OH285409 2.758 9.801 3.130 -0.2979 0.3732 0.3820 9612TIP3 H185410 2.696 9.773 3.197 -0.5754 -0.6367 -0.2882 9612TIP3 H285411 2.714 9.783 3.047 0.0552 1.5811 -0.0942 9613TIP3 OH285412 1.404 8.672 1.653 -0.1474 0.3879 -0.2726 9613TIP3 H185413 1.493 8.708 1.654 0.5244 -1.1201 -2.0095 9613TIP3 H285414 1.386 8.655 1.561 -1.7701 -0.4830 0.1736 9614TIP3 OH285415 10.352 2.319 12.121 -0.6629 -0.0754 0.3764 9614TIP3 H185416 10.266 2.349 12.091 -0.8147 -1.6070 -0.7912 9614TIP3 H285417 10.358 2.228 12.092 1.0108 -0.2636 1.1964 9615TIP3 OH285418 9.702 0.438 1.392 -1.4567 -0.3206 0.5747 9615TIP3 H185419 9.770 0.502 1.416 -2.1897 0.9040 -0.4713 9615TIP3 H285420 9.739 0.392 1.316 -0.2937 -2.2743 2.2195 9616TIP3 OH285421 4.654 6.755 11.402 0.0942 -0.1264 -0.2755 9616TIP3 H185422 4.675 6.793 11.487 -0.1858 0.6393 -0.5377 9616TIP3 H285423 4.608 6.674 11.422 1.8666 -1.0451 0.3037 9617TIP3 OH285424 10.588 7.084 9.606 -0.0521 -0.8834 0.1536 9617TIP3 H185425 10.642 7.054 9.533 1.4926 -2.1420 1.7222 9617TIP3 H285426 10.546 7.164 9.574 2.5813 0.0365 -1.2434 9618TIP3 OH285427 2.558 8.432 1.376 0.1393 0.3122 -0.0201 9618TIP3 H185428 2.528 8.516 1.340 -0.5280 0.0950 0.0179 9618TIP3 H285429 2.615 8.396 1.308 -0.6718 0.1603 -0.6356 9619TIP3 OH285430 2.144 1.338 1.707 0.0068 0.2951 0.2954 9619TIP3 H185431 2.107 1.255 1.737 -0.1252 -0.2328 -1.2658 9619TIP3 H285432 2.134 1.336 1.612 0.8604 1.6929 0.1517 9620TIP3 OH285433 11.468 1.915 0.584 0.5109 0.3935 0.1246 9620TIP3 H185434 11.536 1.983 0.583 1.4177 -0.4857 0.3934 9620TIP3 H285435 11.439 1.911 0.675 -0.8828 1.6871 -0.2245 9621TIP3 OH285436 8.904 6.868 4.284 -0.2509 -0.6269 0.0675 9621TIP3 H185437 8.958 6.899 4.211 -0.9029 0.1455 -0.1095 9621TIP3 H285438 8.961 6.873 4.360 -0.1167 0.3615 -0.0822 9622TIP3 OH285439 0.866 5.749 1.419 0.5180 -0.7094 0.2746 9622TIP3 H185440 0.923 5.744 1.496 0.7442 0.0017 0.1612 9622TIP3 H285441 0.839 5.841 1.415 2.2334 -0.2185 -1.7045 9623TIP3 OH285442 8.180 10.358 1.949 0.3341 0.2476 -0.2436 9623TIP3 H185443 8.258 10.353 2.004 0.2987 0.6212 -0.1540 9623TIP3 H285444 8.214 10.363 1.859 0.4017 0.0099 -0.2300 9624TIP3 OH285445 2.988 3.828 11.448 -0.3012 0.5807 -0.3550 9624TIP3 H185446 2.925 3.757 11.461 0.1411 0.0342 -1.0843 9624TIP3 H285447 2.936 3.901 11.415 -0.7781 0.6445 0.5059 9625TIP3 OH285448 9.083 2.384 10.681 0.3054 -0.3112 0.3391 9625TIP3 H185449 8.996 2.349 10.700 0.7270 -1.1056 0.8605 9625TIP3 H285450 9.140 2.307 10.675 1.2451 0.2569 1.4371 9626TIP3 OH285451 10.611 0.736 12.632 -0.9309 -0.2660 -0.8553 9626TIP3 H185452 10.542 0.715 12.569 -0.2569 -2.4900 -0.9289 9626TIP3 H285453 10.685 0.764 12.578 -0.3048 -2.3114 -1.1408 9627TIP3 OH285454 7.480 1.755 9.220 0.0652 0.3706 0.0106 9627TIP3 H185455 7.536 1.823 9.256 0.6018 0.1738 -0.4237 9627TIP3 H285456 7.528 1.673 9.237 -1.2985 -0.1017 1.9524 9628TIP3 OH285457 8.650 9.614 2.441 0.2345 0.2147 0.6696 9628TIP3 H185458 8.608 9.616 2.355 2.3763 -1.9192 -0.5384 9628TIP3 H285459 8.663 9.706 2.464 1.4553 0.8924 -2.3010 9629TIP3 OH285460 0.635 2.913 3.336 0.7880 0.5299 0.0520 9629TIP3 H185461 0.639 2.941 3.244 1.5671 0.3756 0.0342 9629TIP3 H285462 0.664 2.989 3.386 1.7443 0.1559 0.0775 9630TIP3 OH285463 6.449 4.462 12.998 0.0535 0.0615 -1.0221 9630TIP3 H185464 6.428 4.380 13.043 -0.9960 -0.3341 -2.1742 9630TIP3 H285465 6.541 4.453 12.972 0.7952 0.4293 1.2409 9631TIP3 OH285466 6.366 0.761 9.056 0.5106 0.5882 -0.3502 9631TIP3 H185467 6.373 0.855 9.040 -0.9609 0.3648 -2.7526 9631TIP3 H285468 6.430 0.722 8.997 -0.0917 0.0267 -0.6496 9632TIP3 OH285469 3.967 3.001 1.137 -0.2463 -0.8143 0.3761 9632TIP3 H185470 3.905 3.057 1.089 -1.5633 -1.9758 0.6620 9632TIP3 H285471 4.004 2.944 1.070 -0.1171 -0.6870 0.3383 9633TIP3 OH285472 11.444 5.743 8.629 -0.7131 -0.5700 -0.0018 9633TIP3 H185473 11.446 5.726 8.535 -2.6626 -0.2531 -0.1401 9633TIP3 H285474 11.513 5.807 8.644 -0.9289 0.0062 -1.3553 9634TIP3 OH285475 7.919 8.743 2.249 0.1368 -0.1102 0.3380 9634TIP3 H185476 7.955 8.820 2.294 -0.6034 1.2452 -1.2694 9634TIP3 H285477 7.984 8.675 2.262 2.3169 1.6360 -0.6813 9635TIP3 OH285478 9.015 8.971 10.102 0.2647 -0.2707 0.3077 9635TIP3 H185479 9.090 8.955 10.044 0.9781 -1.9218 1.5900 9635TIP3 H285480 9.055 8.999 10.185 -0.6677 0.8566 0.3880 9636TIP3 OH285481 1.042 10.598 9.996 0.1198 0.1602 -0.3902 9636TIP3 H185482 1.048 10.513 9.951 -0.6057 1.1378 -2.4667 9636TIP3 H285483 0.950 10.606 10.020 -0.1031 0.9413 -1.4578 9637TIP3 OH285484 3.777 3.523 12.102 -0.2905 0.5620 0.8728 9637TIP3 H185485 3.830 3.602 12.093 0.5564 0.0717 1.3707 9637TIP3 H285486 3.691 3.547 12.068 0.8785 0.6850 -2.3745 9638TIP3 OH285487 8.612 11.205 11.115 0.4195 -0.4651 -0.2782 9638TIP3 H185488 8.634 11.126 11.065 0.3972 -0.1224 -0.8460 9638TIP3 H285489 8.683 11.266 11.096 0.2628 -0.2308 -0.1163 9639TIP3 OH285490 6.525 11.396 11.967 0.1318 0.1486 -0.6700 9639TIP3 H185491 6.507 11.302 11.979 -0.7548 0.2598 -1.1120 9639TIP3 H285492 6.447 11.440 11.999 0.9390 0.8035 0.4950 9640TIP3 OH285493 0.580 10.341 1.283 0.1882 -0.9452 0.9019 9640TIP3 H185494 0.595 10.384 1.367 -1.8951 0.2163 0.7302 9640TIP3 H285495 0.547 10.410 1.226 1.3059 -1.7613 -0.8480 9641TIP3 OH285496 8.098 1.266 3.429 -0.0832 -0.1391 -0.2786 9641TIP3 H185497 8.067 1.325 3.498 -0.8216 -0.3201 -0.4386 9641TIP3 H285498 8.102 1.180 3.471 0.1110 -0.1353 -0.2881 9642TIP3 OH285499 3.161 0.132 9.194 -0.0136 0.1050 -0.5884 9642TIP3 H185500 3.173 0.106 9.286 2.0415 1.5495 -0.3654 9642TIP3 H285501 3.242 0.179 9.172 -1.8145 2.7623 -2.1304 9643TIP3 OH285502 8.150 1.964 10.001 0.3661 0.2511 0.0767 9643TIP3 H185503 8.065 1.925 9.982 1.5255 -2.6859 0.4819 9643TIP3 H285504 8.142 1.996 10.091 0.1738 -1.5322 0.7208 9644TIP3 OH285505 0.226 0.193 10.000 -0.3682 0.1172 -0.9258 9644TIP3 H185506 0.298 0.219 9.942 -0.2116 1.3115 -0.2327 9644TIP3 H285507 0.151 0.179 9.941 0.1119 0.0751 -1.5299 9645TIP3 OH285508 6.907 8.074 11.214 -0.1668 -0.4745 -0.1645 9645TIP3 H185509 6.916 7.991 11.262 1.4662 -0.5899 -0.5994 9645TIP3 H285510 6.986 8.078 11.160 0.6448 2.1542 1.0823 9646TIP3 OH285511 3.819 11.235 12.670 0.3869 0.2656 0.1635 9646TIP3 H185512 3.836 11.311 12.725 -0.0654 0.2438 0.3343 9646TIP3 H285513 3.850 11.161 12.722 -0.4283 0.2020 0.5816 9647TIP3 OH285514 6.349 9.018 13.582 0.1018 -0.2641 -0.2616 9647TIP3 H185515 6.417 9.069 13.537 -0.2711 -0.1708 -0.7217 9647TIP3 H285516 6.384 8.929 13.584 1.1290 0.1383 1.2813 9648TIP3 OH285517 6.566 6.784 4.377 0.1504 0.2596 -0.1917 9648TIP3 H185518 6.534 6.852 4.318 0.7799 0.0733 -0.7676 9648TIP3 H285519 6.495 6.770 4.439 -0.2458 0.9659 -0.4779 9649TIP3 OH285520 2.278 6.897 11.749 -0.0669 0.0213 0.0547 9649TIP3 H185521 2.235 6.908 11.834 0.6073 0.5255 0.3437 9649TIP3 H285522 2.239 6.818 11.712 -0.4376 -0.1507 0.7918 9650TIP3 OH285523 7.378 8.160 12.433 -0.0394 -0.0279 -0.0479 9650TIP3 H185524 7.342 8.095 12.493 -2.0533 -0.0350 -1.1627 9650TIP3 H285525 7.413 8.109 12.360 -0.1727 0.0876 -0.1937 9651TIP3 OH285526 8.375 0.980 0.881 -0.0321 0.0680 -0.3341 9651TIP3 H185527 8.388 1.065 0.838 2.1383 -0.1220 -0.1840 9651TIP3 H285528 8.320 0.930 0.821 1.2576 0.5154 -1.9376 9652TIP3 OH285529 0.530 3.705 11.534 -0.2788 -0.5047 0.3155 9652TIP3 H185530 0.540 3.633 11.471 0.3216 -1.2047 1.1701 9652TIP3 H285531 0.504 3.780 11.482 -0.4412 -1.2335 -0.6727 9653TIP3 OH285532 10.120 9.316 13.612 -0.3065 -0.2406 -0.0002 9653TIP3 H185533 10.055 9.386 13.603 -1.3026 -1.1566 -0.1124 9653TIP3 H285534 10.072 9.236 13.594 1.2980 -0.8322 -2.1171 9654TIP3 OH285535 7.619 0.959 10.649 -0.9104 0.0051 0.0327 9654TIP3 H185536 7.582 1.004 10.573 2.0252 0.5528 -1.1862 9654TIP3 H285537 7.653 0.877 10.615 0.1588 0.1068 0.8073 9655TIP3 OH285538 4.602 1.023 9.936 -0.0094 0.6723 0.2288 9655TIP3 H185539 4.610 0.942 9.886 1.3470 0.8566 0.1023 9655TIP3 H285540 4.538 1.003 10.004 -0.4963 -0.1546 -0.4573 9656TIP3 OH285541 8.857 5.682 9.209 -0.0092 0.3188 -0.0944 9656TIP3 H185542 8.769 5.648 9.227 0.1200 0.6281 1.2366 9656TIP3 H285543 8.842 5.762 9.158 -0.4593 -0.0452 -0.5341 9657TIP3 OH285544 3.743 8.403 9.519 -0.3370 0.4070 0.0435 9657TIP3 H185545 3.833 8.437 9.523 0.1372 -0.8918 2.1248 9657TIP3 H285546 3.749 8.324 9.466 -0.5640 1.0778 -1.0137 9658TIP3 OH285547 3.258 7.361 2.369 0.5865 0.2856 -0.0911 9658TIP3 H185548 3.326 7.426 2.388 -0.4806 1.3106 0.3310 9658TIP3 H285549 3.176 7.410 2.373 -0.3148 -1.2220 0.9542 9659TIP3 OH285550 9.471 5.460 13.144 -0.6466 -0.3961 0.0669 9659TIP3 H185551 9.426 5.391 13.193 -2.0688 1.1288 1.0226 9659TIP3 H285552 9.401 5.516 13.110 0.4475 1.3377 0.4932 9660TIP3 OH285553 4.069 7.747 8.577 0.2537 -0.2201 0.2236 9660TIP3 H185554 4.050 7.689 8.650 1.2380 -0.5362 0.2459 9660TIP3 H285555 4.150 7.712 8.539 0.2202 0.4440 -0.4873 9661TIP3 OH285556 0.508 0.466 10.711 0.1635 0.4081 -0.4240 9661TIP3 H185557 0.483 0.517 10.634 -4.4788 -0.6959 0.0588 9661TIP3 H285558 0.471 0.515 10.785 1.5167 -0.3000 0.7771 9662TIP3 OH285559 0.331 0.545 0.819 0.2448 -0.7369 -0.4576 9662TIP3 H185560 0.251 0.502 0.788 -2.4542 2.6369 1.1958 9662TIP3 H285561 0.343 0.514 0.908 0.1665 -0.4448 -0.3454 9663TIP3 OH285562 2.262 0.315 5.367 0.1629 -0.0832 -0.4448 9663TIP3 H185563 2.199 0.255 5.406 0.5680 -0.3293 -0.1548 9663TIP3 H285564 2.342 0.302 5.418 1.0689 -1.2625 -2.0960 9664TIP3 OH285565 6.477 9.835 2.335 -0.1618 0.1250 -0.3971 9664TIP3 H185566 6.490 9.845 2.429 -0.3160 0.4102 -0.4033 9664TIP3 H285567 6.382 9.843 2.323 -0.1016 0.5293 -0.6263 9665TIP3 OH285568 7.376 1.093 1.478 -0.7172 0.2058 -0.1729 9665TIP3 H185569 7.438 1.147 1.428 1.6682 -2.1580 0.0456 9665TIP3 H285570 7.429 1.022 1.513 -3.2701 -0.9469 1.6162 9666TIP3 OH285571 4.461 2.968 10.860 -1.2276 0.4050 0.2667 9666TIP3 H185572 4.425 2.933 10.779 -0.5896 2.9783 -1.2382 9666TIP3 H285573 4.470 2.891 10.917 -1.0947 -1.6348 -2.2946 9667TIP3 OH285574 1.933 10.005 11.506 0.0062 -0.3411 0.0163 9667TIP3 H185575 1.845 10.041 11.507 0.1039 -0.0946 1.5448 9667TIP3 H285576 1.929 9.934 11.442 -1.1040 0.1159 -0.4461 9668TIP3 OH285577 10.518 7.275 12.774 -0.3810 -0.0003 0.1481 9668TIP3 H185578 10.431 7.297 12.741 -0.5254 -0.6867 0.0713 9668TIP3 H285579 10.560 7.360 12.790 -1.3364 0.3417 0.9084 9669TIP3 OH285580 1.161 0.974 10.596 0.1381 -0.2160 0.1039 9669TIP3 H185581 1.177 0.996 10.687 1.9763 -0.7718 -0.0296 9669TIP3 H285582 1.136 1.057 10.555 3.2863 1.0163 0.3437 9670TIP3 OH285583 8.872 10.821 8.643 -0.1862 -0.0808 -0.3902 9670TIP3 H185584 8.891 10.915 8.643 -0.6165 0.0316 -2.1446 9670TIP3 H285585 8.810 10.809 8.571 0.6501 -1.8556 -0.8573 9671TIP3 OH285586 8.592 0.471 8.950 0.3647 -0.1691 -0.0510 9671TIP3 H185587 8.686 0.465 8.967 0.2370 0.0605 0.7590 9671TIP3 H285588 8.560 0.381 8.954 0.3028 -0.1022 1.1741 9672TIP3 OH285589 9.127 9.404 8.200 0.3919 0.4423 0.3482 9672TIP3 H185590 9.158 9.330 8.148 -1.2784 -0.5949 0.7738 9672TIP3 H285591 9.044 9.429 8.160 -0.2963 0.4436 1.7322 9673TIP3 OH285592 8.821 4.955 1.384 0.2126 -0.2082 0.6479 9673TIP3 H185593 8.794 4.904 1.307 -0.2370 0.6445 0.2239 9673TIP3 H285594 8.762 4.925 1.453 -1.7341 1.4318 -0.2005 9674TIP3 OH285595 0.267 0.195 11.060 -0.1325 0.3138 -0.4986 9674TIP3 H185596 0.307 0.218 10.976 4.0188 -0.4495 1.0339 9674TIP3 H285597 0.329 0.228 11.126 -2.1177 -1.0064 2.2347 9675TIP3 OH285598 0.574 2.833 9.760 0.2554 -0.3924 -0.4092 9675TIP3 H185599 0.658 2.877 9.777 0.5946 -0.9435 -0.6195 9675TIP3 H285600 0.513 2.904 9.741 1.1182 -0.0746 -2.1645 9676TIP3 OH285601 11.216 7.134 9.663 0.1104 -0.4287 0.0164 9676TIP3 H185602 11.166 7.202 9.617 -0.0540 -1.0599 -0.7447 9676TIP3 H285603 11.302 7.134 9.622 0.2808 -0.3404 0.3626 9677TIP3 OH285604 6.598 0.215 4.003 0.0911 0.1338 -0.1806 9677TIP3 H185605 6.692 0.221 4.025 -0.1021 0.7028 0.5417 9677TIP3 H285606 6.554 0.247 4.082 -0.7784 -2.0675 0.2996 9678TIP3 OH285607 7.378 7.991 11.509 0.4854 0.0951 -0.2113 9678TIP3 H185608 7.435 7.949 11.445 1.2672 1.3016 -0.3327 9678TIP3 H285609 7.426 7.986 11.591 0.2563 0.1124 -0.0745 9679TIP3 OH285610 4.659 2.283 13.322 0.1799 0.0343 -0.6847 9679TIP3 H185611 4.577 2.316 13.284 -0.6234 -1.6644 -0.5601 9679TIP3 H285612 4.639 2.192 13.345 1.7731 -0.0804 0.4080 9680TIP3 OH285613 7.118 11.110 11.553 -0.5487 0.0625 -0.2581 9680TIP3 H185614 7.088 11.097 11.643 0.8027 0.7064 0.3167 9680TIP3 H285615 7.171 11.032 11.534 -0.5257 0.1019 -0.3542 9681TIP3 OH285616 9.205 0.210 13.612 0.1082 0.0773 0.2042 9681TIP3 H185617 9.192 0.263 13.534 -1.8541 1.8225 1.6053 9681TIP3 H285618 9.218 0.273 13.683 -1.9555 -1.2141 1.8899 9682TIP3 OH285619 10.505 10.784 1.796 0.0678 -0.2691 0.2300 9682TIP3 H185620 10.556 10.711 1.762 2.0747 0.6534 1.0755 9682TIP3 H285621 10.529 10.857 1.738 -0.0704 0.2400 0.8096 9683TIP3 OH285622 7.431 1.682 9.898 -0.3743 -0.4209 -0.3031 9683TIP3 H185623 7.389 1.768 9.905 -1.4888 -1.0526 0.9486 9683TIP3 H285624 7.386 1.627 9.962 1.0837 -1.6492 -0.2776 9684TIP3 OH285625 0.155 11.160 8.788 -0.3301 -0.2671 0.5510 9684TIP3 H185626 0.078 11.161 8.845 -1.3228 -0.5920 -0.7503 9684TIP3 H285627 0.127 11.112 8.711 0.6037 1.1862 -0.7480 9685TIP3 OH285628 10.067 11.008 8.728 0.3553 0.0092 -0.5380 9685TIP3 H185629 9.998 11.055 8.681 -0.0867 0.1067 0.1808 9685TIP3 H285630 10.021 10.936 8.771 1.0835 -1.3214 -1.9079 9686TIP3 OH285631 0.489 5.182 8.354 -0.6338 -0.4001 0.2787 9686TIP3 H185632 0.465 5.150 8.441 -3.0161 -1.3418 -0.6160 9686TIP3 H285633 0.555 5.120 8.323 0.6775 0.2907 1.6017 9687TIP3 OH285634 2.764 1.889 2.923 0.7143 -0.1332 -0.1495 9687TIP3 H185635 2.772 1.873 3.017 3.5372 -0.6727 -0.3740 9687TIP3 H285636 2.757 1.801 2.885 0.6496 0.0198 -0.4917 9688TIP3 OH285637 9.021 9.084 0.729 -0.5039 0.2212 0.2188 9688TIP3 H185638 9.055 9.125 0.809 -0.9647 0.7171 0.1665 9688TIP3 H285639 9.000 8.995 0.755 -0.4854 0.3271 0.6057 9689TIP3 OH285640 1.508 4.891 11.771 -0.5701 0.2798 -0.4676 9689TIP3 H185641 1.462 4.923 11.692 0.9494 0.3726 -1.3447 9689TIP3 H285642 1.548 4.808 11.743 0.3602 0.5410 0.0704 9690TIP3 OH285643 11.324 9.308 0.860 0.3199 -0.4061 0.5322 9690TIP3 H185644 11.332 9.385 0.916 -0.7754 -0.3988 0.6931 9690TIP3 H285645 11.307 9.344 0.773 -0.1491 -0.4683 0.5994 9691TIP3 OH285646 2.411 8.040 10.909 0.1672 -0.4715 0.5954 9691TIP3 H185647 2.372 7.980 10.845 -0.6124 2.5406 -2.0555 9691TIP3 H285648 2.335 8.084 10.949 0.7288 -0.0874 1.2587 9692TIP3 OH285649 4.044 0.713 9.489 -0.0218 0.3822 0.2252 9692TIP3 H185650 4.008 0.638 9.537 1.5839 -1.9000 -1.9002 9692TIP3 H285651 3.977 0.735 9.424 -0.5180 0.8782 0.8873 9693TIP3 OH285652 4.075 3.242 0.960 0.0197 0.4523 -0.5574 9693TIP3 H185653 4.027 3.243 1.043 -1.0785 -1.0221 -1.1358 9693TIP3 H285654 4.153 3.189 0.979 -0.2904 0.0160 -0.4844 9694TIP3 OH285655 3.479 1.948 0.251 -0.0489 0.3500 0.5211 9694TIP3 H185656 3.449 2.039 0.255 -0.4531 0.1742 2.3314 9694TIP3 H285657 3.461 1.921 0.161 -2.4067 1.2484 0.6614 9695TIP3 OH285658 0.485 3.084 4.208 0.7596 0.0417 0.2506 9695TIP3 H185659 0.433 3.163 4.190 -0.2375 -0.7786 -0.6824 9695TIP3 H285660 0.436 3.014 4.164 2.7601 -0.7553 -0.8344 9696TIP3 OH285661 10.516 6.119 10.657 0.1299 0.1061 0.1773 9696TIP3 H185662 10.468 6.054 10.708 -1.1145 -1.5049 -2.7822 9696TIP3 H285663 10.455 6.193 10.649 0.3252 0.3608 0.9349 9697TIP3 OH285664 0.195 9.482 11.124 0.0184 0.4582 0.3406 9697TIP3 H185665 0.219 9.407 11.179 0.7599 -0.3961 -1.0790 9697TIP3 H285666 0.122 9.450 11.071 0.3044 0.7337 -0.2378 9698TIP3 OH285667 5.360 9.573 11.118 -1.0813 -0.9631 0.0606 9698TIP3 H185668 5.453 9.557 11.132 -0.6625 0.8458 -0.4661 9698TIP3 H285669 5.323 9.486 11.100 0.5620 -1.6483 -0.1360 9699TIP3 OH285670 10.844 8.033 12.316 -0.2473 0.2582 -0.0964 9699TIP3 H185671 10.833 7.983 12.396 1.2741 -0.5530 -0.3497 9699TIP3 H285672 10.905 7.981 12.263 0.2876 1.6908 -0.9600 9700TIP3 OH285673 2.443 0.362 8.805 -0.7269 -0.3880 -0.1834 9700TIP3 H185674 2.435 0.321 8.891 -1.0818 -0.0676 -0.0621 9700TIP3 H285675 2.532 0.339 8.776 -0.6517 -0.6087 0.2069 9701TIP3 OH285676 2.317 3.313 0.869 0.4031 -0.2073 -0.4057 9701TIP3 H185677 2.299 3.400 0.835 1.7313 0.8514 1.3946 9701TIP3 H285678 2.356 3.329 0.955 0.3565 -2.5987 0.1286 9702TIP3 OH285679 1.791 1.605 0.625 0.0313 -0.1570 0.0649 9702TIP3 H185680 1.745 1.554 0.691 -1.8145 0.0517 -0.9709 9702TIP3 H285681 1.845 1.542 0.578 -0.6189 -0.7729 0.1329 9703TIP3 OH285682 10.145 10.930 10.241 -0.7341 0.1916 0.0444 9703TIP3 H185683 10.120 10.995 10.307 -1.6630 -0.4314 0.3290 9703TIP3 H285684 10.094 10.956 10.164 -0.1281 0.5482 -0.2417 9704TIP3 OH285685 1.557 11.417 12.598 0.2457 0.2949 -0.4897 9704TIP3 H185686 1.628 11.455 12.650 1.2480 -2.0669 -0.0022 9704TIP3 H285687 1.484 11.478 12.609 1.2080 1.1757 1.6243 9705TIP3 OH285688 10.419 11.159 11.488 -0.4146 0.0045 0.3128 9705TIP3 H185689 10.420 11.202 11.574 0.7435 -1.4092 1.0654 9705TIP3 H285690 10.473 11.215 11.432 0.4574 -0.0489 1.0702 9706TIP3 OH285691 10.331 8.824 13.496 0.4204 -0.3843 -0.0330 9706TIP3 H185692 10.262 8.872 13.542 -0.4673 -0.4724 -1.2430 9706TIP3 H285693 10.309 8.731 13.510 0.6524 -0.4168 0.1142 9707TIP3 OH285694 7.079 0.052 9.686 -0.1475 0.1332 0.1432 9707TIP3 H185695 7.040 0.138 9.701 -2.3086 -0.6754 -0.3849 9707TIP3 H285696 7.054 0.001 9.763 -1.4644 -0.8077 -0.8451 9708TIP3 OH285697 9.451 4.055 9.647 -0.0503 0.1854 0.4663 9708TIP3 H185698 9.447 4.100 9.563 -0.2095 -0.1611 0.2866 9708TIP3 H285699 9.421 3.966 9.628 1.1726 -0.2827 0.6171 9709TIP3 OH285700 9.423 1.975 10.018 -0.2623 0.4066 -0.1130 9709TIP3 H185701 9.432 2.040 9.949 0.3099 -1.0036 -1.4192 9709TIP3 H285702 9.411 1.892 9.972 1.3292 -0.7587 1.4110 9710TIP3 OH285703 2.112 0.096 10.586 0.2179 -0.1388 -0.1553 9710TIP3 H185704 2.116 0.188 10.614 -1.6209 0.7561 -2.4955 9710TIP3 H285705 2.054 0.055 10.650 -2.2557 1.3721 -1.2464 9711TIP3 OH285706 1.848 4.826 8.387 0.4863 -0.1536 -0.4216 9711TIP3 H185707 1.774 4.792 8.336 0.2831 0.9016 -0.8594 9711TIP3 H285708 1.828 4.802 8.477 -0.3232 -0.0316 -0.5589 9712TIP3 OH285709 10.012 3.107 0.698 0.2007 1.0241 0.3283 9712TIP3 H185710 9.934 3.081 0.649 -0.8221 2.1924 1.2805 9712TIP3 H285711 10.064 3.157 0.635 -0.8646 2.0957 0.2517 9713TIP3 OH285712 2.622 10.293 1.245 0.2041 -0.4181 -0.1473 9713TIP3 H185713 2.549 10.251 1.199 0.3683 0.3937 -1.1801 9713TIP3 H285714 2.696 10.287 1.185 1.0808 -1.4573 0.9977 9714TIP3 OH285715 2.272 7.002 8.554 0.3150 0.5554 0.5083 9714TIP3 H185716 2.265 7.043 8.468 -0.6919 0.7174 0.6477 9714TIP3 H285717 2.214 6.926 8.549 -0.4716 1.0818 1.3173 9715TIP3 OH285718 9.233 3.802 0.205 0.0622 0.7507 0.1466 9715TIP3 H185719 9.234 3.885 0.157 0.6391 -0.5996 -2.3671 9715TIP3 H285720 9.154 3.758 0.175 1.0797 -0.6507 -0.5989 9716TIP3 OH285721 1.562 0.633 0.995 -0.2770 0.5041 0.4353 9716TIP3 H185722 1.629 0.582 0.951 -1.6730 -0.9673 -0.0998 9716TIP3 H285723 1.503 0.568 1.032 -0.7410 1.7309 1.9955 9717TIP3 OH285724 1.757 4.580 2.795 -0.3752 0.7103 -0.4018 9717TIP3 H185725 1.816 4.533 2.737 -1.2557 -0.0427 -0.7208 9717TIP3 H285726 1.788 4.670 2.793 -0.3492 0.6946 -2.0157 9718TIP3 OH285727 7.957 1.530 0.445 0.8009 -0.3005 0.2583 9718TIP3 H185728 8.030 1.509 0.504 1.3363 -0.9594 -0.6182 9718TIP3 H285729 7.996 1.587 0.379 0.6326 -0.9997 -0.4600 9719TIP3 OH285730 11.132 10.074 11.569 0.0696 -0.0723 -0.6212 9719TIP3 H185731 11.187 10.150 11.589 -0.6711 1.3112 -3.3455 9719TIP3 H285732 11.172 10.002 11.618 1.7376 1.7156 0.8246 9720TIP3 OH285733 0.911 4.696 2.875 0.4336 -0.4268 0.3130 9720TIP3 H185734 0.842 4.724 2.815 1.1252 -0.1780 -0.3836 9720TIP3 H285735 0.865 4.673 2.956 -0.2001 2.6721 0.9540 9721TIP3 OH285736 7.581 10.659 11.628 -0.3445 0.4437 -0.6564 9721TIP3 H185737 7.607 10.726 11.692 3.5021 -0.2625 -1.2292 9721TIP3 H285738 7.617 10.691 11.545 3.0858 -2.8759 -0.6879 9722TIP3 OH285739 5.763 4.471 1.699 -0.1021 0.4368 -0.0397 9722TIP3 H185740 5.709 4.484 1.778 0.0034 1.5008 -0.1366 9722TIP3 H285741 5.794 4.558 1.677 -1.2890 0.3896 -2.1083 9723TIP3 OH285742 8.465 4.564 9.050 0.2815 0.3499 0.8589 9723TIP3 H185743 8.529 4.513 9.098 -0.2285 -0.7291 0.4376 9723TIP3 H285744 8.466 4.527 8.962 1.9807 2.9843 -0.3515 9724TIP3 OH285745 3.578 2.406 10.108 0.1584 -0.1196 -0.2948 9724TIP3 H185746 3.574 2.500 10.129 0.6813 -0.3507 0.9482 9724TIP3 H285747 3.620 2.367 10.184 -0.1158 -1.3860 -0.7750 9725TIP3 OH285748 9.420 10.729 1.085 0.1211 -0.5004 0.0467 9725TIP3 H185749 9.453 10.639 1.091 2.6206 0.3497 -0.0038 9725TIP3 H285750 9.419 10.748 0.991 0.5919 -0.1400 0.1134 9726TIP3 OH285751 0.515 4.896 0.731 -0.1135 0.5452 0.3381 9726TIP3 H185752 0.443 4.834 0.736 -0.0165 0.2516 -1.2470 9726TIP3 H285753 0.518 4.921 0.638 1.0211 1.4999 0.6124 9727TIP3 OH285754 10.461 2.455 2.635 0.4995 -0.4228 0.4964 9727TIP3 H185755 10.475 2.411 2.551 -1.0848 -0.1684 0.0734 9727TIP3 H285756 10.495 2.544 2.621 -0.8556 -0.0055 -0.3000 9728TIP3 OH285757 5.676 7.441 9.666 0.8659 0.2103 -0.1797 9728TIP3 H185758 5.709 7.481 9.585 0.6188 -0.5486 -0.6738 9728TIP3 H285759 5.618 7.371 9.635 -1.2382 1.4867 0.6493 9729TIP3 OH285760 8.653 0.996 8.965 -0.0981 -0.1893 0.0813 9729TIP3 H185761 8.649 1.086 8.931 1.0096 -0.8572 -1.9904 9729TIP3 H285762 8.722 0.999 9.031 0.9215 0.2096 -0.9693 9730TIP3 OH285763 8.078 8.261 9.449 0.1646 -0.3729 0.4576 9730TIP3 H185764 8.110 8.195 9.511 0.5583 0.1838 0.8548 9730TIP3 H285765 7.986 8.272 9.472 -0.2114 -1.6232 -0.3664 9731TIP3 OH285766 11.300 10.193 10.430 0.1370 -0.2004 0.0663 9731TIP3 H185767 11.377 10.246 10.411 1.2451 -1.8944 -0.3061 9731TIP3 H285768 11.244 10.251 10.482 0.1914 2.1364 -2.2791 9732TIP3 OH285769 6.190 9.055 9.305 -0.2378 0.1180 -0.1838 9732TIP3 H185770 6.258 8.989 9.322 -0.2567 0.1397 -0.0208 9732TIP3 H285771 6.224 9.136 9.343 -0.5375 0.0335 0.2859 9733TIP3 OH285772 9.719 10.805 11.521 -0.2147 -0.7597 0.3003 9733TIP3 H185773 9.811 10.823 11.540 -0.2003 0.4621 -0.7930 9733TIP3 H285774 9.715 10.798 11.426 -1.7216 2.2898 0.0298 9734TIP3 OH285775 3.394 1.110 2.063 0.0844 -0.3024 -0.3688 9734TIP3 H185776 3.479 1.128 2.022 0.9898 -1.3482 0.9382 9734TIP3 H285777 3.407 1.134 2.155 -0.1530 -2.8223 0.4106 9735TIP3 OH285778 9.919 4.730 0.080 -0.0074 -0.9693 -0.3913 9735TIP3 H185779 9.885 4.665 0.142 0.1656 -1.0346 -0.3634 9735TIP3 H285780 9.850 4.738 0.014 -0.3985 -0.5415 0.0645 9736TIP3 OH285781 3.414 0.661 3.182 -0.6462 0.4459 0.6780 9736TIP3 H185782 3.406 0.739 3.127 -0.9508 -0.0032 0.0722 9736TIP3 H285783 3.371 0.683 3.264 0.1194 1.2501 0.8784 9737TIP3 OH285784 9.770 3.454 9.103 -0.1678 -0.9379 0.0328 9737TIP3 H185785 9.698 3.424 9.158 -0.0895 1.1637 1.3949 9737TIP3 H285786 9.744 3.541 9.074 1.8855 -0.0001 0.7934 9738TIP3 OH285787 8.557 10.822 2.170 -0.5149 -0.1474 0.0502 9738TIP3 H185788 8.496 10.750 2.156 -1.4287 0.8568 -1.2846 9738TIP3 H285789 8.640 10.779 2.192 -0.8022 -1.6404 -1.6069 9739TIP3 OH285790 2.839 3.054 9.834 -0.4939 0.2589 0.1934 9739TIP3 H185791 2.881 3.022 9.755 -0.0923 0.1780 0.4340 9739TIP3 H285792 2.908 3.101 9.881 -0.4958 -0.4054 0.8918 9740TIP3 OH285793 2.230 1.775 3.629 -0.0349 0.1981 -0.1101 9740TIP3 H185794 2.247 1.717 3.554 -0.0721 0.2035 -0.1228 9740TIP3 H285795 2.136 1.794 3.623 -0.2155 -0.4653 0.4069 9741TIP3 OH285796 1.613 10.286 10.180 -0.0248 -0.5063 -0.2125 9741TIP3 H185797 1.654 10.247 10.257 0.4512 -0.7919 -0.5972 9741TIP3 H285798 1.685 10.332 10.136 -0.2227 -0.5920 -0.6334 9742TIP3 OH285799 9.713 1.549 12.911 0.1878 0.1141 -0.3913 9742TIP3 H185800 9.680 1.516 12.994 1.1604 0.8684 0.3132 9742TIP3 H285801 9.800 1.582 12.931 0.0490 1.2228 -1.4993 9743TIP3 OH285802 0.697 9.458 3.525 -0.1154 -0.0610 -0.2247 9743TIP3 H185803 0.771 9.514 3.548 0.0570 0.2723 -1.5144 9743TIP3 H285804 0.624 9.519 3.512 0.0509 -0.1107 -1.5443 9744TIP3 OH285805 9.166 11.468 1.904 0.3809 -0.0658 -0.1207 9744TIP3 H185806 9.072 11.477 1.915 -0.0609 -1.5836 -2.0038 9744TIP3 H285807 9.199 11.448 1.991 -1.2934 -1.1921 0.2983 9745TIP3 OH285808 6.146 8.397 12.500 -0.9739 -0.0387 0.4776 9745TIP3 H185809 6.121 8.433 12.585 -0.5969 2.0908 -0.2532 9745TIP3 H285810 6.078 8.427 12.440 -0.1816 0.2020 -0.3266 9746TIP3 OH285811 11.361 10.892 1.875 0.5408 -0.3133 0.5697 9746TIP3 H185812 11.401 10.921 1.957 1.5546 -0.5524 0.1801 9746TIP3 H285813 11.364 10.796 1.880 -1.2371 -0.3736 1.1101 9747TIP3 OH285814 10.512 1.415 9.376 -0.0978 -0.6500 0.1141 9747TIP3 H185815 10.477 1.386 9.460 -0.3079 0.1062 0.2956 9747TIP3 H285816 10.454 1.487 9.349 -0.0148 -0.8664 -0.6613 9748TIP3 OH285817 1.169 6.952 0.468 -0.0475 0.2855 -0.3275 9748TIP3 H185818 1.265 6.945 0.473 -0.0032 0.1405 -1.3231 9748TIP3 H285819 1.138 6.862 0.463 -0.1548 0.3754 -1.3661 9749TIP3 OH285820 10.245 8.286 0.829 -0.0391 -0.5803 -0.2018 9749TIP3 H185821 10.248 8.376 0.860 2.2336 -0.1940 -1.3908 9749TIP3 H285822 10.161 8.280 0.783 0.5672 1.5271 -1.7338 9750TIP3 OH285823 1.936 9.965 12.245 -0.2440 0.0028 0.1831 9750TIP3 H185824 1.880 10.004 12.178 -1.0548 -0.5862 0.4978 9750TIP3 H285825 2.024 9.971 12.209 -0.9164 -3.3610 -2.5327 9751TIP3 OH285826 9.872 7.018 11.688 0.7948 0.5425 -0.1501 9751TIP3 H185827 9.846 7.076 11.617 1.8194 -0.5191 -1.4488 9751TIP3 H285828 9.794 7.012 11.744 -0.4908 0.4182 -1.8691 9752TIP3 OH285829 8.479 3.426 9.385 -0.1549 -0.2053 -1.3050 9752TIP3 H185830 8.436 3.506 9.356 0.4717 0.3078 -0.8503 9752TIP3 H285831 8.492 3.375 9.305 -1.3288 -0.2434 -1.4785 9753TIP3 OH285832 7.791 11.065 12.267 -0.1653 -0.1174 -0.1088 9753TIP3 H185833 7.743 10.983 12.253 -0.0671 -0.4959 1.5687 9753TIP3 H285834 7.883 11.041 12.264 -0.1317 -0.0114 0.0120 9754TIP3 OH285835 9.304 2.178 10.951 0.4366 0.0094 -0.1676 9754TIP3 H185836 9.331 2.181 11.043 -2.2131 0.1039 0.6772 9754TIP3 H285837 9.270 2.265 10.932 0.2426 -0.2370 -1.0174 9755TIP3 OH285838 1.177 0.014 10.595 -0.6269 0.4503 -0.2643 9755TIP3 H185839 1.131 -0.057 10.549 0.4846 0.3060 -1.2072 9755TIP3 H285840 1.112 0.051 10.654 -1.0174 -1.8842 0.8630 9756TIP3 OH285841 2.661 7.171 0.801 -0.1785 0.1863 0.2252 9756TIP3 H185842 2.676 7.254 0.846 -1.0629 -0.1306 1.1378 9756TIP3 H285843 2.587 7.132 0.846 -0.5874 -0.5280 -1.0056 9757TIP3 OH285844 11.508 1.236 0.455 -0.2737 0.6760 -0.4625 9757TIP3 H185845 11.450 1.216 0.529 -2.6144 0.9254 -2.1292 9757TIP3 H285846 11.575 1.168 0.458 0.2963 1.2190 2.4027 9758TIP3 OH285847 5.844 6.572 1.401 0.4333 0.0491 -0.3302 9758TIP3 H185848 5.751 6.572 1.380 -0.1581 1.1862 1.9408 9758TIP3 H285849 5.863 6.483 1.431 0.1954 -0.2922 -1.1688 9759TIP3 OH285850 7.111 1.012 11.749 0.1785 -0.0659 -0.3899 9759TIP3 H185851 7.072 1.091 11.786 -0.7382 -0.8802 0.4255 9759TIP3 H285852 7.129 0.956 11.824 -1.2427 -1.5333 -1.0838 9760TIP3 OH285853 2.826 0.290 12.019 0.0444 -0.4100 0.2375 9760TIP3 H185854 2.850 0.308 11.928 3.4851 0.7202 1.1951 9760TIP3 H285855 2.779 0.368 12.047 2.4846 1.1326 0.4041 9761TIP3 OH285856 7.568 1.004 2.278 -0.2194 0.9336 0.8033 9761TIP3 H185857 7.614 0.935 2.229 -1.1007 0.5614 0.4624 9761TIP3 H285858 7.629 1.030 2.347 1.4512 2.1010 -1.0057 9762TIP3 OH285859 10.717 6.542 3.331 -0.0195 0.1636 -0.1923 9762TIP3 H185860 10.802 6.515 3.366 -0.3859 -2.7966 -1.2804 9762TIP3 H285861 10.654 6.517 3.398 -0.4596 -2.9752 -1.6044 9763TIP3 OH285862 7.383 2.414 4.393 -0.3004 0.1365 0.2069 9763TIP3 H185863 7.322 2.417 4.467 2.8270 2.6806 2.9697 9763TIP3 H285864 7.412 2.323 4.389 -1.5858 -0.3423 1.0943 9764TIP3 OH285865 2.302 4.015 8.835 0.0130 -0.4881 -0.3823 9764TIP3 H185866 2.287 3.920 8.841 0.0337 -0.4833 -0.2251 9764TIP3 H285867 2.216 4.054 8.848 0.1551 -0.4593 0.5424 9765TIP3 OH285868 9.437 2.760 13.360 -0.4820 0.2422 0.0737 9765TIP3 H185869 9.503 2.733 13.296 0.4322 -4.2712 2.5061 9765TIP3 H285870 9.362 2.703 13.343 -1.8686 1.8737 0.4641 9766TIP3 OH285871 9.204 9.500 11.186 -0.2380 -0.0447 0.2920 9766TIP3 H185872 9.194 9.524 11.278 0.2643 -0.4267 0.4564 9766TIP3 H285873 9.292 9.532 11.163 -0.3073 -0.0716 -0.0094 9767TIP3 OH285874 11.348 0.558 10.295 0.0472 0.5094 0.6738 9767TIP3 H185875 11.346 0.505 10.215 -0.5658 0.8121 0.4876 9767TIP3 H285876 11.406 0.631 10.274 0.5425 0.1561 0.7851 9768TIP3 OH285877 3.107 10.806 2.486 0.0145 -0.3178 0.0875 9768TIP3 H185878 3.070 10.878 2.537 -2.4580 -1.0695 -0.4789 9768TIP3 H285879 3.073 10.820 2.397 0.8786 -1.2469 -0.4041 9769TIP3 OH285880 11.006 4.635 12.093 0.1191 0.8293 -0.1636 9769TIP3 H185881 10.933 4.697 12.102 0.0635 1.3828 -3.2794 9769TIP3 H285882 11.074 4.685 12.047 1.3921 -0.4694 0.2631 9770TIP3 OH285883 3.329 6.349 3.092 -0.2708 0.3599 -0.3518 9770TIP3 H185884 3.346 6.339 2.998 -0.6711 0.5529 -0.4453 9770TIP3 H285885 3.330 6.259 3.125 -1.6256 0.1526 -0.8063 9771TIP3 OH285886 1.152 1.267 12.559 0.2018 -0.5810 -0.8332 9771TIP3 H185887 1.110 1.339 12.606 -1.8216 -0.4259 -2.7351 9771TIP3 H285888 1.235 1.305 12.528 -0.1744 0.4767 -0.6130 9772TIP3 OH285889 1.381 7.192 11.262 -0.6272 -0.5092 0.3189 9772TIP3 H185890 1.410 7.220 11.175 -0.8166 1.2095 0.7726 9772TIP3 H285891 1.371 7.097 11.255 -1.2352 -0.3429 -1.7173 9773TIP3 OH285892 4.614 9.081 9.869 -0.3703 1.0577 0.2448 9773TIP3 H185893 4.702 9.044 9.856 -0.1590 0.2367 3.2471 9773TIP3 H285894 4.614 9.160 9.816 1.6349 0.3034 -1.0298 9774TIP3 OH285895 9.038 1.402 9.229 0.0557 0.2846 0.8188 9774TIP3 H185896 8.995 1.325 9.193 0.3328 0.1487 0.7754 9774TIP3 H285897 9.054 1.458 9.153 -1.3407 0.9890 1.0101 9775TIP3 OH285898 6.111 10.052 12.942 -0.3729 -0.5448 0.7334 9775TIP3 H185899 6.033 10.041 12.888 -1.7943 -1.6080 2.8725 9775TIP3 H285900 6.184 10.035 12.883 -1.6111 2.0612 -1.7396 9776TIP3 OH285901 9.418 6.386 2.056 -0.3422 -0.6146 -0.2779 9776TIP3 H185902 9.372 6.315 2.101 -0.2463 0.7649 2.1650 9776TIP3 H285903 9.494 6.404 2.112 0.5056 0.3804 -1.6840 9777TIP3 OH285904 10.619 0.185 3.893 0.3759 -0.1401 -0.6247 9777TIP3 H185905 10.675 0.232 3.831 -0.5251 -0.0145 -1.3747 9777TIP3 H285906 10.617 0.241 3.971 -0.0475 0.6952 -1.2188 9778TIP3 OH285907 9.634 3.476 0.320 -0.1098 -0.1933 0.2613 9778TIP3 H185908 9.601 3.524 0.244 1.0147 -0.7918 -0.6395 9778TIP3 H285909 9.705 3.421 0.285 0.2933 -0.6443 1.7047 9779TIP3 OH285910 10.623 9.654 2.805 0.6146 0.0634 0.0813 9779TIP3 H185911 10.573 9.586 2.850 -0.3020 0.1115 -0.8179 9779TIP3 H285912 10.622 9.628 2.713 0.2571 1.2692 -0.2756 9780TIP3 OH285913 4.052 2.043 9.544 -0.6166 -0.3448 1.0071 9780TIP3 H185914 4.006 1.971 9.589 -1.2479 -0.9069 -0.4597 9780TIP3 H285915 3.989 2.074 9.479 0.1189 0.7131 0.7818 9781TIP3 OH285916 9.387 5.573 11.152 -0.2382 -0.5882 -0.4081 9781TIP3 H185917 9.437 5.654 11.150 1.6677 -1.6236 1.1690 9781TIP3 H285918 9.309 5.594 11.203 0.3867 0.2101 0.2555 9782TIP3 OH285919 0.082 11.374 9.294 0.1590 -0.0350 -0.0469 9782TIP3 H185920 0.165 11.404 9.258 0.5235 -0.2113 0.6274 9782TIP3 H285921 0.050 11.448 9.346 -0.1448 0.0574 -0.3565 9783TIP3 OH285922 2.614 10.504 0.914 -0.6107 -0.7542 0.1365 9783TIP3 H185923 2.629 10.590 0.952 -0.4361 -0.5299 -0.4227 9783TIP3 H285924 2.548 10.464 0.971 0.1872 -0.7302 1.0970 9784TIP3 OH285925 8.777 1.303 2.453 -0.6397 0.2163 -0.2539 9784TIP3 H185926 8.746 1.212 2.444 -0.7016 0.2855 -0.7188 9784TIP3 H285927 8.832 1.301 2.531 -0.9756 -0.1351 -0.0193 9785TIP3 OH285928 5.028 3.115 11.842 -0.1330 0.1769 0.3799 9785TIP3 H185929 4.975 3.137 11.765 -0.7951 0.1341 0.8156 9785TIP3 H285930 5.073 3.197 11.864 1.6893 -0.3132 -1.2720 9786TIP3 OH285931 9.912 0.316 3.065 -0.3373 -0.1552 0.8489 9786TIP3 H185932 9.864 0.309 2.982 -0.2458 -1.8462 0.9179 9786TIP3 H285933 9.844 0.320 3.132 -0.4538 -2.3923 0.9352 9787TIP3 OH285934 5.815 7.659 11.600 0.4209 -0.3271 0.9262 9787TIP3 H185935 5.788 7.751 11.597 0.4408 -0.2829 1.7371 9787TIP3 H285936 5.911 7.662 11.596 0.3657 -0.4508 -1.3388 9788TIP3 OH285937 0.336 7.121 3.072 0.4609 -0.1343 0.0705 9788TIP3 H185938 0.428 7.145 3.069 0.1862 0.8963 -0.6899 9788TIP3 H285939 0.302 7.163 3.151 1.2580 -3.0361 2.1355 9789TIP3 OH285940 8.564 5.783 10.648 -0.7699 0.4667 -0.2563 9789TIP3 H185941 8.568 5.878 10.638 -1.4170 0.5514 0.2508 9789TIP3 H285942 8.471 5.762 10.641 -0.6554 -0.0977 -0.1097 9790TIP3 OH285943 2.614 11.491 12.064 -0.2973 0.2261 0.3661 9790TIP3 H185944 2.522 11.472 12.082 -0.1507 0.1336 1.0420 9790TIP3 H285945 2.612 11.564 12.002 -0.8265 -0.0426 0.0620 9791TIP3 OH285946 10.956 7.513 13.202 0.2097 0.1210 -0.3007 9791TIP3 H185947 10.962 7.464 13.120 0.5395 -0.6710 0.1848 9791TIP3 H285948 11.038 7.493 13.248 0.3923 1.2130 -0.1278 9792TIP3 OH285949 6.867 3.085 12.684 -0.1527 0.5857 0.3814 9792TIP3 H185950 6.794 3.120 12.735 -1.3062 -0.1692 -0.6648 9792TIP3 H285951 6.829 3.010 12.636 1.1947 0.4417 -0.5438 9793TIP3 OH285952 0.601 4.478 11.557 -0.0110 -0.1100 0.4660 9793TIP3 H185953 0.603 4.433 11.473 1.2532 -0.2319 0.5494 9793TIP3 H285954 0.545 4.424 11.612 2.2152 -2.1471 0.8674 9794TIP3 OH285955 0.199 4.281 2.788 0.0971 0.0242 0.1269 9794TIP3 H185956 0.152 4.261 2.869 -1.6979 -1.5267 -1.2066 9794TIP3 H285957 0.202 4.199 2.740 -0.3267 1.2006 -2.0687 9795TIP3 OH285958 10.035 3.193 9.642 -0.0527 0.2999 0.5964 9795TIP3 H185959 9.940 3.197 9.649 -0.3020 -0.9274 -1.3629 9795TIP3 H285960 10.055 3.237 9.559 0.9271 -0.6520 0.2928 9796TIP3 OH285961 10.954 2.589 11.261 0.0536 0.1785 -0.1326 9796TIP3 H185962 10.963 2.523 11.329 1.3010 2.4675 2.0923 9796TIP3 H285963 10.862 2.587 11.237 0.5060 -4.3206 -2.4289 9797TIP3 OH285964 1.818 8.008 10.364 0.0314 0.5682 0.3198 9797TIP3 H185965 1.744 8.069 10.364 0.2604 0.8625 1.1388 9797TIP3 H285966 1.845 8.004 10.456 -1.0504 -2.0716 0.6052 9798TIP3 OH285967 5.303 7.304 13.613 0.4477 0.2216 -0.1499 9798TIP3 H185968 5.376 7.342 13.565 -0.5356 2.7251 0.1454 9798TIP3 H285969 5.239 7.282 13.546 0.6717 -0.0599 -0.2702 9799TIP3 OH285970 9.952 8.795 8.956 -0.1788 0.1650 0.4986 9799TIP3 H185971 9.902 8.748 9.022 -1.8711 1.2035 0.0028 9799TIP3 H285972 10.041 8.762 8.966 -1.1739 -2.9247 0.4014 9800TIP3 OH285973 1.324 9.014 12.217 0.0090 0.4507 0.5831 9800TIP3 H185974 1.394 9.022 12.152 -0.3894 -0.4909 0.0194 9800TIP3 H285975 1.338 8.928 12.257 -0.4225 0.5408 0.9360 9801TIP3 OH285976 9.199 5.198 11.383 0.0246 0.9099 0.0285 9801TIP3 H185977 9.283 5.228 11.349 -0.7534 -0.3153 -3.3805 9801TIP3 H285978 9.207 5.103 11.388 -1.3521 0.6893 -1.1492 9802TIP3 OH285979 1.095 9.425 0.542 0.1510 -0.1068 -0.2661 9802TIP3 H185980 1.096 9.332 0.521 -1.7936 -0.2185 0.0201 9802TIP3 H285981 1.004 9.445 0.562 0.6994 1.6410 0.7203 9803TIP3 OH285982 11.393 5.218 4.150 0.9063 -0.0234 0.4288 9803TIP3 H185983 11.434 5.142 4.191 0.0288 -1.3249 -0.9800 9803TIP3 H285984 11.389 5.196 4.057 -0.7180 1.1080 0.1847 9804TIP3 OH285985 8.542 9.376 12.345 -0.0891 -0.4359 0.0344 9804TIP3 H185986 8.571 9.286 12.362 -0.1963 -0.5664 -0.4539 9804TIP3 H285987 8.558 9.422 12.427 0.0688 -0.8759 0.2554 9805TIP3 OH285988 1.479 0.290 12.510 0.1819 -0.2512 -0.2681 9805TIP3 H185989 1.394 0.323 12.538 -0.3289 -2.4002 0.9160 9805TIP3 H285990 1.490 0.325 12.422 -1.4927 0.8132 -0.1060 9806TIP3 OH285991 3.555 10.905 11.080 0.0545 -0.5971 0.0102 9806TIP3 H185992 3.586 10.815 11.090 0.6696 -0.2644 1.1541 9806TIP3 H285993 3.628 10.960 11.109 -0.9424 0.2336 1.0347 9807TIP3 OH285994 10.232 11.588 10.098 -0.6686 -0.0161 0.5260 9807TIP3 H185995 10.260 11.525 10.032 -1.3226 -0.5219 0.7101 9807TIP3 H285996 10.295 11.578 10.169 0.2157 0.7498 -0.1338 9808TIP3 OH285997 5.721 3.604 3.383 0.0613 0.1443 -0.2584 9808TIP3 H185998 5.739 3.581 3.474 0.1635 0.5240 -0.1839 9808TIP3 H285999 5.771 3.540 3.332 2.2042 1.5845 -0.0690 9809TIP3 OH286000 10.334 1.845 13.104 -0.0559 -0.4184 0.4208 9809TIP3 H186001 10.367 1.844 13.014 -0.3137 0.2454 0.3135 9809TIP3 H286002 10.393 1.904 13.150 -1.6116 1.5723 0.0063 9810TIP3 OH286003 8.968 3.139 10.884 -0.0617 0.0562 -0.0706 9810TIP3 H186004 8.916 3.074 10.838 -2.1743 2.5487 -1.4722 9810TIP3 H286005 8.933 3.139 10.973 -1.3318 0.5240 -0.5526 9811TIP3 OH286006 3.946 3.248 0.057 0.2670 -0.4413 -0.1550 9811TIP3 H186007 4.008 3.310 0.017 -0.5286 -1.0051 -2.4145 9811TIP3 H286008 3.991 3.164 0.053 -0.4209 -0.7748 -1.3930 9812TIP3 OH286009 8.727 9.372 11.112 -0.5410 -0.0266 -0.1912 9812TIP3 H186010 8.781 9.390 11.189 -1.3562 0.8323 0.2041 9812TIP3 H286011 8.786 9.385 11.038 0.1555 -0.4747 0.2694 9813TIP3 OH286012 8.427 0.056 9.433 0.4751 -0.1733 0.2286 9813TIP3 H186013 8.494 -0.004 9.402 0.4752 -0.4751 0.7928 9813TIP3 H286014 8.477 0.131 9.468 0.5379 -0.5186 0.8983 9814TIP3 OH286015 9.364 10.767 12.850 0.2999 0.6389 -0.0325 9814TIP3 H186016 9.297 10.699 12.842 1.0535 -0.2711 1.0203 9814TIP3 H286017 9.337 10.818 12.926 -0.3554 1.6390 -0.9244 9815TIP3 OH286018 10.576 7.450 2.508 0.3368 0.1371 0.2754 9815TIP3 H186019 10.667 7.421 2.500 0.5346 0.6093 0.7028 9815TIP3 H286020 10.551 7.426 2.597 0.5363 1.3189 0.6666 9816TIP3 OH286021 11.286 0.407 3.406 -0.3569 -0.7933 0.2340 9816TIP3 H186022 11.293 0.385 3.499 2.0884 0.6526 0.4605 9816TIP3 H286023 11.374 0.392 3.371 -0.7418 0.5227 -1.4211 9817TIP3 OH286024 6.169 9.841 10.819 -0.0118 -0.1191 -0.2105 9817TIP3 H186025 6.214 9.874 10.741 0.8328 -2.2259 -0.6601 9817TIP3 H286026 6.226 9.865 10.892 0.0792 0.2844 -0.4122 9818TIP3 OH286027 2.808 2.816 10.918 0.2457 0.2362 0.0199 9818TIP3 H186028 2.742 2.822 10.849 0.7892 -3.0729 -0.9128 9818TIP3 H286029 2.889 2.847 10.877 0.4123 -1.0164 -0.6210 9819TIP3 OH286030 7.354 3.738 1.120 -0.1072 -1.0564 0.3881 9819TIP3 H186031 7.378 3.738 1.212 -1.2969 -0.3394 0.7273 9819TIP3 H286032 7.407 3.669 1.081 -0.8273 -2.5730 1.9538 9820TIP3 OH286033 4.742 1.672 9.378 0.2763 -0.6549 -0.1885 9820TIP3 H186034 4.789 1.596 9.414 -0.5170 -0.9457 0.2505 9820TIP3 H286035 4.708 1.641 9.294 0.8791 -0.4344 -0.5217 9821TIP3 OH286036 8.094 6.877 12.069 -0.2569 0.7291 0.2500 9821TIP3 H186037 8.050 6.846 11.990 -1.1998 2.7727 -0.0800 9821TIP3 H286038 8.073 6.811 12.135 2.5747 -2.3904 -1.6259 9822TIP3 OH286039 2.606 5.621 10.400 -0.2344 0.2583 -0.5211 9822TIP3 H186040 2.614 5.716 10.406 -0.1339 0.1742 1.4622 9822TIP3 H286041 2.563 5.605 10.316 0.7635 1.9721 -1.4104 9823TIP3 OH286042 4.224 10.770 10.165 0.3113 0.3738 0.1204 9823TIP3 H186043 4.311 10.809 10.173 0.3210 0.2363 0.7098 9823TIP3 H286044 4.203 10.741 10.253 1.7160 -4.0089 -0.7358 9824TIP3 OH286045 5.973 6.985 10.593 0.4247 -0.4450 0.8588 9824TIP3 H186046 5.912 6.916 10.619 2.6952 -3.7006 -1.6138 9824TIP3 H286047 6.059 6.949 10.613 1.7348 2.1115 0.2413 9825TIP3 OH286048 6.079 2.608 11.022 0.0454 -0.3465 -0.2450 9825TIP3 H186049 6.000 2.660 11.036 -0.0397 -0.5119 -0.1076 9825TIP3 H286050 6.144 2.670 10.989 0.1207 -0.0342 0.4753 9826TIP3 OH286051 0.766 4.558 9.619 -0.3002 0.2732 0.5802 9826TIP3 H186052 0.786 4.464 9.620 -0.7047 0.1416 -0.9277 9826TIP3 H286053 0.838 4.599 9.666 -0.7994 -0.8920 2.4499 9827TIP3 OH286054 10.797 7.814 11.201 0.0739 0.0895 -0.2546 9827TIP3 H186055 10.849 7.782 11.274 -0.1786 -0.6314 -0.3809 9827TIP3 H286056 10.826 7.762 11.126 1.3894 1.8317 -1.0031 9828TIP3 OH286057 8.368 9.289 0.203 -0.1033 0.2470 -0.4510 9828TIP3 H186058 8.447 9.342 0.207 1.8885 -2.4044 -1.2312 9828TIP3 H286059 8.365 9.245 0.288 0.1048 -0.6821 -0.9029 9829TIP3 OH286060 0.881 0.224 12.709 0.1447 -0.1957 -0.2063 9829TIP3 H186061 0.953 0.251 12.652 -1.2439 0.2372 -1.8422 9829TIP3 H286062 0.878 0.129 12.702 -0.2683 -0.1288 -1.2666 9830TIP3 OH286063 3.396 6.062 2.560 0.0105 0.0013 -0.0488 9830TIP3 H186064 3.305 6.070 2.588 -0.8284 -1.5850 -2.0680 9830TIP3 H286065 3.393 6.002 2.485 2.8026 -0.6544 0.2450 9831TIP3 OH286066 6.719 2.569 9.708 -0.1453 -0.0823 0.7693 9831TIP3 H186067 6.663 2.645 9.695 0.2934 -0.1642 -2.1840 9831TIP3 H286068 6.663 2.494 9.688 0.7470 -0.2021 -1.4815 9832TIP3 OH286069 7.122 4.885 11.279 -0.2624 0.3255 -0.7229 9832TIP3 H186070 7.154 4.887 11.369 -1.1178 1.0777 -0.4212 9832TIP3 H286071 7.201 4.873 11.226 0.1411 -1.0602 0.1593 9833TIP3 OH286072 4.826 6.373 10.817 0.1241 0.1061 -0.0251 9833TIP3 H186073 4.913 6.343 10.792 -1.1418 -1.9400 -2.4875 9833TIP3 H286074 4.828 6.467 10.801 1.3355 -0.2011 -2.0311 9834TIP3 OH286075 7.965 0.718 2.859 -0.2672 0.1881 -0.1608 9834TIP3 H186076 7.991 0.633 2.825 1.9546 0.1729 1.3529 9834TIP3 H286077 7.961 0.775 2.782 -1.0450 -1.0733 -1.0906 9835TIP3 OH286078 10.690 2.854 0.352 0.2941 -0.4804 -0.7887 9835TIP3 H186079 10.744 2.798 0.295 -1.5205 -2.3005 -0.8536 9835TIP3 H286080 10.689 2.808 0.436 -1.3377 -0.6371 -0.8746 9836TIP3 OH286081 3.978 2.477 1.619 0.0581 0.6202 0.1752 9836TIP3 H186082 3.998 2.525 1.538 3.1684 0.1924 0.5496 9836TIP3 H286083 3.940 2.542 1.677 0.4864 1.6514 -0.6620 9837TIP3 OH286084 4.773 3.316 10.869 -0.8197 -0.5707 0.0907 9837TIP3 H186085 4.864 3.294 10.891 -0.4326 0.2029 -0.6746 9837TIP3 H286086 4.781 3.378 10.796 -1.9110 0.5964 0.9258 9838TIP3 OH286087 5.356 3.723 1.513 0.5696 0.8435 -0.1476 9838TIP3 H186088 5.446 3.718 1.483 0.6234 1.2422 -0.0530 9838TIP3 H286089 5.343 3.643 1.565 0.7559 0.6098 -0.4556 9839TIP3 OH286090 6.755 9.437 10.939 -0.0584 -0.3466 0.0134 9839TIP3 H186091 6.785 9.456 10.850 1.1309 1.5341 0.7403 9839TIP3 H286092 6.749 9.342 10.943 -2.2040 -0.4519 -2.6848 9840TIP3 OH286093 1.492 6.687 9.554 0.4817 0.2474 -0.0288 9840TIP3 H186094 1.530 6.645 9.632 -0.6839 1.1757 1.0998 9840TIP3 H286095 1.557 6.674 9.485 2.7950 1.6463 1.7406 9841TIP3 OH286096 8.021 10.557 11.047 0.3412 -0.0379 0.2197 9841TIP3 H186097 8.088 10.584 11.110 -0.3861 1.0375 0.5880 9841TIP3 H286098 8.054 10.477 11.008 1.2847 -0.1713 1.2486 9842TIP3 OH286099 7.710 3.331 10.470 -0.5339 0.1517 0.1987 9842TIP3 H186100 7.758 3.413 10.481 -1.7730 0.9995 -0.4108 9842TIP3 H286101 7.777 3.266 10.450 0.2805 1.5183 -1.8237 9843TIP3 OH286102 1.378 11.109 1.593 0.1254 -0.3420 -0.2584 9843TIP3 H186103 1.453 11.056 1.568 0.4270 0.2381 -0.6041 9843TIP3 H286104 1.415 11.186 1.636 -0.3341 -0.6902 0.7863 9844TIP3 OH286105 5.227 8.611 2.804 0.3428 -0.0218 -0.0714 9844TIP3 H186106 5.185 8.532 2.771 1.7544 -0.6154 -0.5199 9844TIP3 H286107 5.296 8.631 2.740 0.3221 1.2924 0.2878 9845TIP3 OH286108 5.398 4.891 3.476 -0.2292 -0.2487 -0.1678 9845TIP3 H186109 5.451 4.812 3.477 1.0089 0.5503 0.7465 9845TIP3 H286110 5.457 4.960 3.445 -0.0600 1.0329 2.6636 9846TIP3 OH286111 10.913 1.142 13.627 -0.5783 0.1427 -0.2747 9846TIP3 H186112 10.862 1.061 13.625 -0.7566 0.2107 0.7062 9846TIP3 H286113 10.992 1.123 13.577 -1.0300 -0.3449 -0.8063 9847TIP3 OH286114 7.546 4.135 11.274 0.3433 -0.3439 0.3197 9847TIP3 H186115 7.622 4.096 11.317 -0.5099 -0.8035 1.4598 9847TIP3 H286116 7.480 4.065 11.272 -0.4078 0.3469 0.2947 9848TIP3 OH286117 0.112 8.544 9.723 -0.3998 -0.2928 -0.2119 9848TIP3 H186118 0.133 8.512 9.636 -2.4712 -0.9200 -0.5360 9848TIP3 H286119 0.112 8.466 9.778 -2.2334 -0.4357 -0.3444 9849TIP3 OH286120 6.990 2.494 0.690 0.5782 0.8207 0.2008 9849TIP3 H186121 7.004 2.517 0.598 -2.2750 -0.3606 -0.6693 9849TIP3 H286122 7.070 2.450 0.717 1.7010 1.6897 -1.5232 9850TIP3 OH286123 5.807 9.171 0.125 -0.0491 -0.2422 0.3701 9850TIP3 H186124 5.752 9.185 0.202 0.5097 0.1772 0.6958 9850TIP3 H286125 5.804 9.254 0.077 0.6606 -0.0682 0.6226 9851TIP3 OH286126 2.788 2.537 0.318 -0.0786 0.1119 0.3005 9851TIP3 H186127 2.786 2.443 0.340 2.2811 -0.6178 -2.0944 9851TIP3 H286128 2.724 2.546 0.247 -0.8678 0.5228 1.0427 9852TIP3 OH286129 5.171 3.674 10.138 -0.4332 0.3913 0.0840 9852TIP3 H186130 5.116 3.599 10.159 1.0003 -1.0068 -0.9207 9852TIP3 H286131 5.223 3.689 10.216 -1.0546 0.6805 0.4547 9853TIP3 OH286132 3.026 0.585 11.941 0.0530 -0.0302 0.3451 9853TIP3 H186133 3.025 0.588 11.845 -0.5150 -2.6342 0.2093 9853TIP3 H286134 2.941 0.551 11.966 0.5493 -0.3404 1.7256 9854TIP3 OH286135 7.977 2.719 8.621 -0.9999 -0.4266 -0.1346 9854TIP3 H186136 8.063 2.734 8.582 -0.1877 -0.7984 1.4507 9854TIP3 H286137 7.944 2.640 8.578 0.9253 -2.2393 1.5425 9855TIP3 OH286138 2.388 3.388 9.594 -0.0835 0.2007 0.1339 9855TIP3 H186139 2.343 3.345 9.666 0.3578 0.9482 0.8833 9855TIP3 H286140 2.319 3.416 9.535 -0.5977 1.1071 1.1348 9856TIP3 OH286141 9.216 3.570 11.350 -0.1909 0.8128 0.5020 9856TIP3 H186142 9.239 3.477 11.343 0.6227 1.0423 -0.1349 9856TIP3 H286143 9.150 3.574 11.419 1.0536 -0.0140 1.7811 9857TIP3 OH286144 5.293 1.402 10.246 0.4322 0.3794 -0.1895 9857TIP3 H186145 5.261 1.406 10.336 0.4376 -0.0539 -0.1685 9857TIP3 H286146 5.271 1.488 10.209 -1.2527 -0.0979 -0.3539 9858TIP3 OH286147 9.034 5.414 13.064 -0.6364 0.0792 0.2972 9858TIP3 H186148 9.001 5.485 13.120 0.1144 0.2529 0.5261 9858TIP3 H286149 8.957 5.358 13.049 -1.3411 1.1682 -0.2590 9859TIP3 OH286150 3.416 11.038 12.526 -0.6749 0.1955 -0.0447 9859TIP3 H186151 3.395 10.990 12.446 -1.2786 2.3417 -1.2585 9859TIP3 H286152 3.496 11.086 12.504 0.2632 -0.6540 1.3463 9860TIP3 OH286153 10.150 4.477 9.241 -0.1584 0.2694 -0.1060 9860TIP3 H186154 10.091 4.420 9.288 0.3291 0.6786 1.0397 9860TIP3 H286155 10.123 4.470 9.150 -0.3249 -1.5118 0.0407 9861TIP3 OH286156 8.789 11.414 11.612 0.2841 -0.3192 0.0591 9861TIP3 H186157 8.781 11.323 11.583 1.7478 -0.8780 1.2609 9861TIP3 H286158 8.705 11.433 11.653 0.5579 -1.7808 1.4265 9862TIP3 OH286159 0.450 9.637 13.085 0.4120 0.6289 -0.6808 9862TIP3 H186160 0.405 9.719 13.068 -1.4233 -0.2488 -0.2954 9862TIP3 H286161 0.428 9.582 13.009 0.7633 0.1507 -0.4385 9863TIP3 OH286162 5.622 1.797 0.142 0.0181 -0.2333 0.5685 9863TIP3 H186163 5.596 1.845 0.220 0.8977 1.4100 -0.1073 9863TIP3 H286164 5.698 1.745 0.170 -0.0502 -0.1337 0.9445 9864TIP3 OH286165 5.853 0.939 10.051 0.0338 -0.3929 -0.3014 9864TIP3 H186166 5.864 0.985 10.135 -0.7826 -1.3762 0.3764 9864TIP3 H286167 5.781 0.877 10.067 0.9230 -1.7307 -1.2451 9865TIP3 OH286168 10.327 7.940 11.468 -0.0688 0.5467 -0.2697 9865TIP3 H186169 10.239 7.919 11.498 0.6362 -1.2578 0.7385 9865TIP3 H286170 10.347 8.025 11.506 -0.7209 0.1490 1.0057 9866TIP3 OH286171 6.260 10.561 11.043 -0.1258 -0.6743 -0.3717 9866TIP3 H186172 6.317 10.626 11.083 -0.2697 -0.2109 -0.9072 9866TIP3 H286173 6.319 10.500 10.999 -0.0449 -0.1078 -1.0573 9867TIP3 OH286174 2.809 7.676 3.629 0.3930 -0.1181 0.3564 9867TIP3 H186175 2.878 7.740 3.644 -0.2570 0.5856 0.3695 9867TIP3 H286176 2.734 7.727 3.599 0.5213 -1.0746 -1.8147 9868TIP3 OH286177 3.323 9.804 0.634 0.1909 -0.1016 -0.5989 9868TIP3 H186178 3.411 9.842 0.630 1.5559 -2.6337 2.0441 9868TIP3 H286179 3.332 9.716 0.597 -1.4028 -0.1922 -0.8744 9869TIP3 OH286180 6.242 3.829 0.921 -0.1491 -0.4154 -0.1237 9869TIP3 H186181 6.254 3.890 0.848 2.9274 -1.0837 -0.2946 9869TIP3 H286182 6.189 3.878 0.984 -2.0674 0.5331 -2.3133 9870TIP3 OH286183 9.075 1.040 13.358 0.1199 0.3933 -0.0243 9870TIP3 H186184 9.155 0.990 13.342 0.2165 0.6525 -0.3846 9870TIP3 H286185 9.020 1.022 13.282 -0.4142 -0.2571 0.5110 9871TIP3 OH286186 2.164 7.549 11.400 0.3657 0.3105 0.1322 9871TIP3 H186187 2.232 7.491 11.434 1.5929 1.4956 -0.2001 9871TIP3 H286188 2.204 7.637 11.404 -0.2215 0.7637 -2.3007 9872TIP3 OH286189 0.837 9.293 2.743 -0.4258 -0.2804 -0.5373 9872TIP3 H186190 0.776 9.355 2.702 -0.9192 0.2988 1.0160 9872TIP3 H286191 0.782 9.221 2.773 -0.0146 -0.8889 -1.2263 9873TIP3 OH286192 4.690 4.427 1.454 -0.3049 0.0824 0.1971 9873TIP3 H186193 4.645 4.430 1.370 0.9483 0.0350 -0.4930 9873TIP3 H286194 4.681 4.516 1.489 -0.5410 0.1925 -0.1434 9874TIP3 OH286195 4.403 6.129 10.903 -0.3675 -0.2874 0.4802 9874TIP3 H186196 4.385 6.071 10.976 0.5320 -0.5085 0.5397 9874TIP3 H286197 4.482 6.176 10.928 -0.1320 -0.2577 -0.2741 9875TIP3 OH286198 10.799 3.916 8.569 0.2863 0.0938 0.3482 9875TIP3 H186199 10.874 3.919 8.629 0.9524 3.1711 -0.4806 9875TIP3 H286200 10.738 3.981 8.604 -0.5417 -0.0331 -0.8030 9876TIP3 OH286201 0.668 9.221 11.382 0.2276 0.0864 -0.5511 9876TIP3 H186202 0.647 9.143 11.434 -0.5314 1.0749 0.6833 9876TIP3 H286203 0.722 9.275 11.440 -3.8652 3.0820 0.9699 9877TIP3 OH286204 8.558 10.899 8.747 0.0953 -1.1386 0.1153 9877TIP3 H186205 8.528 10.859 8.666 -1.4525 1.3141 -0.6164 9877TIP3 H286206 8.490 10.963 8.770 1.8154 0.2234 1.8341 9878TIP3 OH286207 11.271 10.355 11.355 0.3806 0.2327 -0.1177 9878TIP3 H186208 11.261 10.347 11.450 0.0450 -1.7442 -0.2714 9878TIP3 H286209 11.365 10.344 11.340 0.3499 -0.1693 -0.0450 9879TIP3 OH286210 2.684 1.455 0.805 -0.1787 -0.0535 0.1219 9879TIP3 H186211 2.657 1.397 0.875 1.6256 -0.3132 0.6546 9879TIP3 H286212 2.743 1.518 0.847 -1.5990 1.8467 -0.5442 9880TIP3 OH286213 6.332 11.336 1.524 -0.1997 -0.5662 -0.3324 9880TIP3 H186214 6.334 11.424 1.485 -0.7081 -0.7750 -0.8389 9880TIP3 H286215 6.421 11.302 1.511 0.5622 0.5567 1.5004 9881TIP3 OH286216 0.790 10.258 2.687 0.5529 -0.1708 0.4241 9881TIP3 H186217 0.733 10.303 2.624 2.8132 0.5603 -1.2335 9881TIP3 H286218 0.774 10.165 2.672 0.1213 0.0159 -0.3245 9882TIP3 OH286219 9.604 4.667 9.597 0.0174 0.4567 -0.1842 9882TIP3 H186220 9.512 4.689 9.581 0.3792 0.1722 -3.3108 9882TIP3 H286221 9.645 4.751 9.616 -0.3669 1.1445 -2.1209 9883TIP3 OH286222 10.182 2.023 11.438 -0.0455 -0.3595 -0.4882 9883TIP3 H186223 10.235 2.081 11.383 0.0091 0.4808 0.4169 9883TIP3 H286224 10.231 2.017 11.520 -1.3448 0.4755 0.3891 9884TIP3 OH286225 9.491 7.892 11.458 0.1125 0.1643 -0.1236 9884TIP3 H186226 9.542 7.872 11.537 -1.9604 -0.5100 1.1048 9884TIP3 H286227 9.532 7.840 11.390 0.0298 -1.7446 1.2143 9885TIP3 OH286228 11.428 5.502 10.214 0.5002 -0.1227 0.2069 9885TIP3 H186229 11.469 5.495 10.128 -0.7730 0.4571 -0.4941 9885TIP3 H286230 11.489 5.553 10.266 1.1636 -0.2329 -0.4524 9886TIP3 OH286231 10.414 0.771 8.932 0.2408 0.7244 0.3173 9886TIP3 H186232 10.411 0.866 8.943 2.4772 1.2809 -2.6905 9886TIP3 H286233 10.365 0.754 8.852 1.2364 -0.4019 -0.0878 9887TIP3 OH286234 2.010 2.761 13.598 0.3582 0.1668 0.1164 9887TIP3 H186235 1.999 2.724 13.686 0.8954 -0.3034 -0.0083 9887TIP3 H286236 1.989 2.853 13.608 0.9433 0.2236 0.8584 9888TIP3 OH286237 0.713 9.729 12.658 -0.3816 0.7559 0.0924 9888TIP3 H186238 0.626 9.699 12.633 0.0015 -0.1081 -0.2286 9888TIP3 H286239 0.728 9.690 12.744 0.4142 -0.6401 -0.6423 9889TIP3 OH286240 8.828 1.313 9.752 -0.4240 -0.1570 -0.0354 9889TIP3 H186241 8.770 1.358 9.814 -2.0790 -0.9145 -0.9889 9889TIP3 H286242 8.911 1.362 9.758 -2.3142 3.6410 -1.6653 9890TIP3 OH286243 0.330 0.144 9.629 -0.2457 -0.3545 -0.0230 9890TIP3 H186244 0.346 0.054 9.655 -0.4274 -1.0513 -2.1445 9890TIP3 H286245 0.295 0.138 9.540 0.1666 1.8231 -0.3997 9891TIP3 OH286246 1.663 2.001 11.390 -0.0502 0.4430 -0.4402 9891TIP3 H186247 1.744 2.026 11.345 0.2547 1.2680 0.5252 9891TIP3 H286248 1.691 1.936 11.455 -0.1341 0.8371 -0.0069 9892TIP3 OH286249 7.787 9.960 13.577 0.0459 0.4232 -0.2279 9892TIP3 H186250 7.784 10.055 13.568 1.4523 0.3644 -1.7389 9892TIP3 H286251 7.865 9.943 13.630 -1.2798 0.1451 1.7590 9893TIP3 OH286252 2.630 7.756 9.545 0.0203 0.0322 0.0790 9893TIP3 H186253 2.562 7.823 9.541 -0.7421 -0.8105 -1.7642 9893TIP3 H286254 2.664 7.751 9.456 -0.6029 -2.6843 -0.0765 9894TIP3 OH286255 2.140 4.116 9.948 -0.3212 -0.2424 0.0820 9894TIP3 H186256 2.155 4.152 9.860 2.0977 -2.1484 -0.4081 9894TIP3 H286257 2.157 4.023 9.938 -3.6119 -1.1675 1.8742 9895TIP3 OH286258 9.433 1.138 2.676 -0.6222 0.7926 0.1635 9895TIP3 H186259 9.444 1.088 2.595 1.2626 1.0500 0.2236 9895TIP3 H286260 9.346 1.114 2.707 0.2002 -2.6616 0.2843 9896TIP3 OH286261 8.338 3.273 10.583 0.0380 0.1625 -0.2466 9896TIP3 H186262 8.371 3.315 10.663 1.3680 -0.3870 -0.4920 9896TIP3 H286263 8.416 3.250 10.534 -0.7714 1.2153 -2.1254 9897TIP3 OH286264 11.622 3.618 4.170 0.1276 0.2528 -0.2359 9897TIP3 H186265 11.610 3.529 4.137 -0.0554 0.2279 -0.1058 9897TIP3 H286266 11.546 3.666 4.139 0.2632 0.3826 -0.3677 9898TIP3 OH286267 1.550 10.908 9.831 -0.1624 -0.4998 -0.6679 9898TIP3 H186268 1.508 10.872 9.753 1.5443 -1.5598 -1.1631 9898TIP3 H286269 1.639 10.929 9.802 -0.0518 0.8418 0.5415 9899TIP3 OH286270 3.570 9.465 9.468 0.0165 0.5420 -0.4108 9899TIP3 H186271 3.542 9.401 9.533 0.3883 0.3120 -0.4755 9899TIP3 H286272 3.538 9.549 9.501 -0.1198 0.3756 -0.1210 9900TIP3 OH286273 2.480 3.123 11.640 -0.1323 0.3568 0.4335 9900TIP3 H186274 2.553 3.139 11.580 1.3356 1.6234 2.4328 9900TIP3 H286275 2.419 3.194 11.623 0.5348 1.0271 0.8018 9901TIP3 OH286276 8.604 1.383 9.949 0.5713 -0.3287 -0.1148 9901TIP3 H186277 8.535 1.317 9.943 -1.0854 1.1778 1.3334 9901TIP3 H286278 8.646 1.366 10.034 0.7962 -0.1234 -0.1820 9902TIP3 OH286279 8.239 4.264 9.936 0.3889 -0.0959 0.2196 9902TIP3 H186280 8.291 4.343 9.926 -2.7807 2.0648 -1.0230 9902TIP3 H286281 8.301 4.197 9.964 2.9427 3.2825 3.6807 9903TIP3 OH286282 6.388 10.549 13.264 0.3381 0.5793 0.2151 9903TIP3 H186283 6.308 10.557 13.316 -0.4687 0.5977 -0.9810 9903TIP3 H286284 6.386 10.460 13.229 0.1347 0.9888 -0.8832 9904TIP3 OH286285 2.010 9.698 9.845 -0.3330 0.4929 0.1789 9904TIP3 H186286 1.971 9.704 9.758 1.1658 -0.7435 -0.6163 9904TIP3 H286287 2.060 9.779 9.855 0.4819 0.1084 -0.6378 9905TIP3 OH286288 9.435 3.366 1.252 -0.2739 0.0136 0.4288 9905TIP3 H186289 9.424 3.391 1.344 3.2177 0.4228 0.8565 9905TIP3 H286290 9.461 3.274 1.255 1.2458 0.3987 0.0249 9906TIP3 OH286291 0.842 2.737 3.117 0.1388 -0.1346 -0.2799 9906TIP3 H186292 0.880 2.717 3.031 0.9859 1.8647 -0.4251 9906TIP3 H286293 0.770 2.797 3.097 1.4042 1.7021 0.4943 9907TIP3 OH286294 1.048 2.258 9.665 -0.0716 0.4092 -0.1028 9907TIP3 H186295 1.078 2.170 9.689 -0.3798 0.0157 -1.1232 9907TIP3 H286296 1.125 2.313 9.676 0.5461 -0.2643 -0.9485 9908TIP3 OH286297 6.443 3.735 9.995 -0.4599 0.4766 -0.9849 9908TIP3 H186298 6.386 3.736 9.918 -2.2448 0.5002 0.2619 9908TIP3 H286299 6.409 3.663 10.048 -0.3933 1.5321 0.5555 9909TIP3 OH286300 1.752 3.826 10.057 0.1572 0.6088 -0.1455 9909TIP3 H186301 1.733 3.751 10.000 -0.5617 1.1580 -0.6536 9909TIP3 H286302 1.695 3.813 10.133 1.4055 -0.3369 0.6846 9910TIP3 OH286303 1.677 1.142 2.431 -0.2994 0.6370 0.6430 9910TIP3 H186304 1.602 1.134 2.372 -0.7468 0.5353 1.2186 9910TIP3 H286305 1.711 1.053 2.440 -0.6945 0.5310 1.1297 9911TIP3 OH286306 0.252 8.648 9.117 -0.1780 0.7092 0.6307 9911TIP3 H186307 0.273 8.636 9.210 0.3056 0.0416 0.4395 9911TIP3 H286308 0.316 8.594 9.071 0.2983 1.8793 -0.1447 9912TIP3 OH286309 10.575 3.080 12.758 0.4638 -0.2773 -0.3574 9912TIP3 H186310 10.535 2.993 12.749 -1.3143 0.6612 -1.9940 9912TIP3 H286311 10.580 3.113 12.669 2.7267 0.6581 0.0579 9913TIP3 OH286312 2.186 3.258 12.591 0.0396 0.7031 0.0407 9913TIP3 H186313 2.262 3.203 12.572 -1.0680 -0.0334 -2.7768 9913TIP3 H286314 2.118 3.197 12.617 -0.1102 1.1698 0.7703 9914TIP3 OH286315 6.755 0.255 11.607 -0.7287 -0.3896 -0.1936 9914TIP3 H186316 6.842 0.220 11.625 -0.9899 -0.5645 0.8075 9914TIP3 H286317 6.706 0.180 11.572 -0.7620 -0.5674 0.2210 9915TIP3 OH286318 6.486 8.451 9.802 -0.3400 -0.3463 0.2543 9915TIP3 H186319 6.579 8.444 9.826 -0.2766 0.1199 0.1575 9915TIP3 H286320 6.444 8.481 9.882 -0.5426 -1.3572 0.5429 9916TIP3 OH286321 7.154 0.405 11.031 -0.1658 -0.1970 0.1389 9916TIP3 H186322 7.152 0.313 11.059 -1.2824 0.2496 1.6451 9916TIP3 H286323 7.090 0.449 11.087 0.4026 1.5315 -0.4929 9917TIP3 OH286324 3.504 6.380 0.363 0.0648 -0.3981 -0.1355 9917TIP3 H186325 3.578 6.367 0.422 -0.2880 -0.7501 0.2409 9917TIP3 H286326 3.542 6.418 0.284 0.2058 2.5330 1.2377 9918TIP3 OH286327 8.577 2.417 10.261 -0.4554 -0.5465 -0.2183 9918TIP3 H186328 8.645 2.349 10.258 0.6136 0.4935 -0.3829 9918TIP3 H286329 8.625 2.499 10.276 -1.6255 0.2827 -0.7908 9919TIP3 OH286330 7.471 2.653 2.990 -0.6340 0.2287 -0.6399 9919TIP3 H186331 7.478 2.731 3.046 0.8968 0.8189 -1.5761 9919TIP3 H286332 7.558 2.612 2.996 -1.2177 -1.0636 -0.6751 9920TIP3 OH286333 10.686 10.356 12.383 0.6120 -0.4022 -0.0872 9920TIP3 H186334 10.676 10.365 12.478 1.3739 2.1771 -0.1811 9920TIP3 H286335 10.608 10.398 12.346 1.8755 1.6682 -0.5726 9921TIP3 OH286336 4.421 3.043 12.632 -0.5300 0.9967 0.2037 9921TIP3 H186337 4.376 3.058 12.549 -0.2695 0.9763 0.0587 9921TIP3 H286338 4.478 2.968 12.615 0.9129 2.1357 -0.1351 9922TIP3 OH286339 9.950 10.476 3.161 0.4293 0.1402 0.4022 9922TIP3 H186340 10.027 10.468 3.105 1.0569 -2.1510 1.4894 9922TIP3 H286341 9.964 10.556 3.210 1.2323 0.6829 -0.6750 9923TIP3 OH286342 8.704 2.779 9.375 -0.4284 -0.1059 0.0032 9923TIP3 H186343 8.619 2.749 9.407 -0.3709 -0.9481 -0.5757 9923TIP3 H286344 8.737 2.705 9.324 0.9775 -0.0526 0.8110 9924TIP3 OH286345 8.864 4.826 13.292 -0.3393 0.5852 -0.5542 9924TIP3 H186346 8.903 4.869 13.216 1.1292 1.6118 0.7129 9924TIP3 H286347 8.822 4.897 13.340 -2.7717 -0.3059 -1.2088 9925TIP3 OH286348 4.197 10.770 9.687 -0.0927 0.8354 0.9254 9925TIP3 H186349 4.224 10.861 9.702 -1.3480 1.3377 0.2724 9925TIP3 H286350 4.116 10.762 9.737 -0.4053 0.3096 0.3360 9926TIP3 OH286351 10.364 5.829 9.949 0.2488 0.1468 -0.5066 9926TIP3 H186352 10.313 5.820 10.029 1.5146 0.3197 0.3451 9926TIP3 H286353 10.364 5.741 9.910 -0.1498 0.0019 -0.1793 9927TIP3 OH286354 0.514 6.648 10.737 -0.2178 -0.2218 -0.8165 9927TIP3 H186355 0.506 6.714 10.805 -0.5658 -0.3314 -0.7501 9927TIP3 H286356 0.435 6.659 10.684 0.2916 0.2031 -1.5050 9928TIP3 OH286357 10.106 1.114 13.355 0.1935 0.3420 0.2149 9928TIP3 H186358 10.095 1.091 13.263 -2.1629 -0.6237 0.6695 9928TIP3 H286359 10.164 1.046 13.390 1.0728 0.6943 -0.4908 9929TIP3 OH286360 8.370 2.976 0.614 0.1682 -0.3450 -0.1319 9929TIP3 H186361 8.352 3.069 0.606 -1.2017 -0.7582 -2.7217 9929TIP3 H286362 8.295 2.941 0.663 0.0468 -0.2827 -0.2757 9930TIP3 OH286363 4.060 4.897 12.946 0.0007 -0.1529 0.1836 9930TIP3 H186364 3.969 4.870 12.935 -0.6905 1.6877 0.9704 9930TIP3 H286365 4.069 4.976 12.892 0.9930 -0.0204 0.5113 9931TIP3 OH286366 5.708 6.283 10.461 -0.5282 -0.3230 -0.6731 9931TIP3 H186367 5.696 6.276 10.366 -1.1062 1.3571 -0.7554 9931TIP3 H286368 5.628 6.324 10.492 -0.1785 -0.5065 0.4949 9932TIP3 OH286369 5.226 2.254 9.338 -0.5931 0.7479 0.4129 9932TIP3 H186370 5.310 2.216 9.363 -1.6364 -0.7065 1.9751 9932TIP3 H286371 5.181 2.183 9.292 -1.7110 0.7881 1.3829 9933TIP3 OH286372 8.205 0.009 12.515 -0.9167 -0.4781 -0.2148 9933TIP3 H186373 8.224 0.008 12.609 -3.0608 -1.8661 0.2840 9933TIP3 H286374 8.212 0.101 12.490 -0.7559 -0.0180 1.4053 9934TIP3 OH286375 5.505 4.375 4.066 -0.3709 -0.0134 0.1474 9934TIP3 H186376 5.566 4.390 4.138 2.0982 -2.1353 -1.3059 9934TIP3 H286377 5.484 4.282 4.071 0.2331 -0.3376 -2.0302 9935TIP3 OH286378 10.485 3.072 2.015 0.7546 0.5409 -0.1631 9935TIP3 H186379 10.538 3.014 2.070 0.4254 0.4735 0.0867 9935TIP3 H286380 10.405 3.022 1.998 0.8782 0.5353 -0.7588 9936TIP3 OH286381 2.255 10.563 10.744 0.3432 0.5845 0.0117 9936TIP3 H186382 2.199 10.488 10.760 1.9249 -0.5541 0.3881 9936TIP3 H286383 2.215 10.634 10.794 -1.1183 -0.0059 -0.2693 9937TIP3 OH286384 0.189 5.547 12.681 0.4671 0.4380 -0.1439 9937TIP3 H186385 0.153 5.465 12.716 -1.1289 0.0285 -2.5548 9937TIP3 H286386 0.129 5.614 12.714 -0.0999 0.2399 -0.7483 9938TIP3 OH286387 2.900 6.574 13.502 0.5130 -0.3268 0.0754 9938TIP3 H186388 2.932 6.573 13.593 0.0250 -0.0753 0.2542 9938TIP3 H286389 2.805 6.570 13.510 0.4263 0.5587 -0.3956 9939TIP3 OH286390 4.208 8.463 11.720 -0.0907 -1.1985 0.2532 9939TIP3 H186391 4.275 8.457 11.787 0.5721 0.3277 -0.2104 9939TIP3 H286392 4.193 8.373 11.692 1.4422 -1.6129 0.6813 9940TIP3 OH286393 8.735 5.870 11.503 -0.3643 -0.3730 0.0948 9940TIP3 H186394 8.690 5.904 11.425 -2.1795 -0.9844 0.8196 9940TIP3 H286395 8.785 5.795 11.470 -1.0678 -0.5969 -0.5139 9941TIP3 OH286396 2.108 7.816 10.172 -0.4604 0.6565 -0.3447 9941TIP3 H186397 2.047 7.743 10.182 0.0707 0.2817 0.2229 9941TIP3 H286398 2.167 7.808 10.247 0.6602 0.6542 -1.2119 9942TIP3 OH286399 8.702 6.908 9.769 -0.6120 -0.9334 0.0779 9942TIP3 H186400 8.787 6.878 9.737 0.9649 2.7159 0.2863 9942TIP3 H286401 8.712 6.913 9.864 -1.1031 -0.6017 0.1166 9943TIP3 OH286402 9.664 5.449 11.122 0.0312 0.2567 -0.0438 9943TIP3 H186403 9.593 5.511 11.112 -0.4219 -0.3829 -0.9536 9943TIP3 H286404 9.743 5.498 11.098 -0.0472 1.0416 1.2358 9944TIP3 OH286405 3.865 2.331 12.994 0.0277 0.2170 0.1057 9944TIP3 H186406 3.821 2.376 13.066 -0.0226 0.6609 -0.1943 9944TIP3 H286407 3.935 2.282 13.035 -1.0424 -0.9155 0.6616 9945TIP3 OH286408 1.181 1.259 13.101 -0.0158 -0.0485 0.2994 9945TIP3 H186409 1.260 1.206 13.099 -0.1858 -0.3808 1.5845 9945TIP3 H286410 1.200 1.329 13.164 0.4577 1.8826 -1.8371 9946TIP3 OH286411 2.774 3.598 12.170 -0.1101 0.3880 0.1383 9946TIP3 H186412 2.869 3.588 12.169 0.0118 1.4165 0.4698 9946TIP3 H286413 2.744 3.550 12.092 0.7239 0.4913 -0.2579 9947TIP3 OH286414 0.657 4.810 10.682 -0.4749 -0.4132 0.3444 9947TIP3 H186415 0.749 4.796 10.663 -0.6282 -1.5440 0.3920 9947TIP3 H286416 0.612 4.735 10.644 -1.2523 -0.4962 1.3742 9948TIP3 OH286417 4.201 6.021 11.830 -0.1610 -0.2752 -0.2636 9948TIP3 H186418 4.207 6.089 11.897 -1.4000 -0.2318 -0.1897 9948TIP3 H286419 4.170 6.066 11.752 -1.1260 -0.7703 -0.1762 9949TIP3 OH286420 3.526 5.874 10.839 0.2392 0.0029 0.2393 9949TIP3 H186421 3.614 5.907 10.819 -0.0356 0.3905 -0.3363 9949TIP3 H286422 3.541 5.807 10.907 0.9346 0.3401 0.4304 9950TIP3 OH286423 6.275 1.998 -0.023 0.5499 0.5725 0.1731 9950TIP3 H186424 6.184 2.012 0.002 1.1023 1.7810 1.6729 9950TIP3 H286425 6.311 1.942 0.045 0.7675 -0.5221 -0.8111 9951TIP3 OH286426 10.480 5.422 1.269 0.2996 -0.1768 -0.2339 9951TIP3 H186427 10.388 5.395 1.266 0.2169 0.1695 -1.9867 9951TIP3 H286428 10.520 5.377 1.195 1.0240 1.3916 -0.8478 9952TIP3 OH286429 0.846 1.562 0.156 -0.1624 0.1214 -0.2640 9952TIP3 H186430 0.912 1.525 0.214 0.7803 -0.7413 -1.8075 9952TIP3 H286431 0.799 1.486 0.122 0.5660 0.3989 -2.0444 9953TIP3 OH286432 0.325 4.938 11.439 0.7431 0.3999 0.1437 9953TIP3 H186433 0.411 4.911 11.406 0.7443 0.8421 -0.2340 9953TIP3 H286434 0.326 5.033 11.433 0.6353 0.4799 1.1814 9954TIP3 OH286435 5.447 6.000 10.699 -0.0052 -0.1519 -0.0287 9954TIP3 H186436 5.372 6.054 10.725 0.0649 -1.3012 3.1165 9954TIP3 H286437 5.411 5.911 10.691 0.8473 -0.5894 0.7621 9955TIP3 OH286438 8.091 8.166 2.678 -0.1014 -0.3138 -0.2093 9955TIP3 H186439 8.150 8.135 2.747 -0.3234 -1.9828 -0.7208 9955TIP3 H286440 8.005 8.170 2.720 0.1265 0.9299 0.2001 9956TIP3 OH286441 1.276 1.298 11.966 0.6660 0.7664 0.5288 9956TIP3 H186442 1.203 1.266 12.018 0.5193 -0.2955 -0.2936 9956TIP3 H286443 1.239 1.369 11.913 -0.2833 -0.9047 -1.1897 9957TIP3 OH286444 5.041 4.508 1.401 -0.7011 -0.6574 -0.2384 9957TIP3 H186445 5.089 4.511 1.318 0.0818 0.4062 0.2377 9957TIP3 H286446 4.949 4.505 1.375 -0.4356 -1.9643 -1.1474 9958TIP3 OH286447 5.305 11.496 11.814 -0.4266 -0.2515 -0.1293 9958TIP3 H186448 5.228 11.457 11.856 -1.1058 -0.7186 -1.7215 9958TIP3 H286449 5.289 11.590 11.819 -2.0905 -0.3456 -2.0343 9959TIP3 OH286450 11.176 11.399 13.241 -0.7406 0.2043 0.3448 9959TIP3 H186451 11.090 11.413 13.281 -0.8201 1.4732 -0.2233 9959TIP3 H286452 11.158 11.343 13.165 -1.2596 1.3927 -0.4326 9960TIP3 OH286453 3.081 9.283 12.464 0.4946 -0.6097 0.2951 9960TIP3 H186454 3.044 9.307 12.549 0.0858 -0.8611 0.1861 9960TIP3 H286455 3.172 9.259 12.484 0.9854 1.1489 0.3987 9961TIP3 OH286456 0.831 5.813 0.308 0.0282 -0.8124 0.0028 9961TIP3 H186457 0.907 5.847 0.354 -0.9667 0.4398 0.8100 9961TIP3 H286458 0.838 5.718 0.317 1.0672 -0.6863 0.7535 9962TIP3 OH286459 1.016 6.918 10.911 -0.3709 0.2810 0.0582 9962TIP3 H186460 1.054 6.934 10.997 0.0986 -3.0691 0.6273 9962TIP3 H286461 0.924 6.945 10.919 -1.0273 -2.2628 2.5406 9963TIP3 OH286462 5.906 0.742 12.831 0.5728 -0.1334 0.1244 9963TIP3 H186463 5.907 0.784 12.917 1.1558 0.0391 0.0416 9963TIP3 H286464 5.905 0.815 12.769 2.0972 -0.1960 -0.0264 9964TIP3 OH286465 6.805 8.969 0.176 0.6315 -0.5461 -0.2862 9964TIP3 H186466 6.813 8.949 0.270 0.9365 2.8386 0.5361 9964TIP3 H286467 6.712 8.961 0.158 0.5878 -1.4029 0.2152 9965TIP3 OH286468 4.430 1.006 1.362 0.3439 0.3994 -0.0083 9965TIP3 H186469 4.371 0.936 1.332 1.7960 -0.9563 0.1573 9965TIP3 H286470 4.457 1.050 1.282 -0.3241 0.5737 -0.1466 9966TIP3 OH286471 0.207 11.029 13.447 0.2242 -0.5084 0.2685 9966TIP3 H186472 0.222 11.097 13.512 3.7131 -1.1789 0.3887 9966TIP3 H286473 0.286 11.030 13.393 -2.2869 -0.2808 -3.8139 9967TIP3 OH286474 11.242 4.065 11.532 0.1165 0.0891 -0.6937 9967TIP3 H186475 11.310 4.075 11.465 -0.3349 -0.4661 -1.2394 9967TIP3 H286476 11.269 4.125 11.602 1.9712 -1.2058 -0.2422 9968TIP3 OH286477 3.985 4.761 11.108 -0.1322 0.0083 0.0064 9968TIP3 H186478 3.928 4.718 11.171 -0.9109 -0.3539 -0.9211 9968TIP3 H286479 4.068 4.771 11.154 -1.3159 1.8165 1.8795 9969TIP3 OH286480 2.044 1.065 10.497 0.5616 0.1928 -0.0881 9969TIP3 H186481 2.014 1.049 10.586 0.7773 0.1720 -0.0188 9969TIP3 H286482 2.106 1.137 10.505 1.7725 -0.8146 0.0053 9970TIP3 OH286483 4.509 8.818 2.959 -0.4263 -0.8421 0.6825 9970TIP3 H186484 4.454 8.875 3.013 1.4133 1.3417 0.4199 9970TIP3 H286485 4.530 8.871 2.882 0.0479 -2.5148 -0.3890 9971TIP3 OH286486 6.081 2.982 12.706 -0.1452 -0.2152 -0.5207 9971TIP3 H186487 6.153 3.024 12.753 -0.6458 0.6508 -0.5186 9971TIP3 H286488 6.054 2.910 12.764 1.8777 -1.7003 -1.3349 9972TIP3 OH286489 11.204 5.606 9.631 0.9209 0.3388 0.3848 9972TIP3 H186490 11.300 5.610 9.636 1.1139 -0.0158 -1.9985 9972TIP3 H286491 11.176 5.696 9.647 1.6750 0.5059 0.8247 9973TIP3 OH286492 5.525 0.788 12.696 -0.2747 -0.9135 -0.0221 9973TIP3 H186493 5.480 0.707 12.670 0.3684 -1.6671 1.1409 9973TIP3 H286494 5.530 0.784 12.791 -1.6831 1.3108 0.2100 9974TIP3 OH286495 7.589 7.168 9.961 -0.0969 -0.2899 0.3407 9974TIP3 H186496 7.553 7.138 9.877 -0.9676 -0.0983 0.6292 9974TIP3 H286497 7.626 7.254 9.942 -0.4538 -0.1678 0.1843 9975TIP3 OH286498 9.803 4.206 0.061 0.3828 -0.4892 -0.2455 9975TIP3 H186499 9.764 4.241 -0.019 -0.4832 1.6182 1.0129 9975TIP3 H286500 9.860 4.276 0.092 -2.5411 0.7090 3.1662 9976TIP3 OH286501 1.347 5.580 10.247 0.0980 -0.1732 -0.6641 9976TIP3 H186502 1.373 5.526 10.322 1.1306 -0.5038 -1.2352 9976TIP3 H286503 1.356 5.670 10.277 2.4891 -0.2459 -0.9648 9977TIP3 OH286504 7.623 5.559 11.963 0.8268 -0.0456 -0.1675 9977TIP3 H186505 7.643 5.646 11.929 1.9743 0.0691 0.7333 9977TIP3 H286506 7.684 5.547 12.036 1.0112 -1.7891 -0.5639 9978TIP3 OH286507 1.374 11.457 11.410 -0.2370 0.6373 -0.2101 9978TIP3 H186508 1.382 11.528 11.345 -1.3645 0.4715 -0.5473 9978TIP3 H286509 1.285 11.465 11.443 0.5106 1.1058 1.8092 9979TIP3 OH286510 0.750 7.402 8.930 -0.4069 0.5872 -0.0125 9979TIP3 H186511 0.683 7.449 8.880 2.2869 2.4086 -2.2289 9979TIP3 H286512 0.771 7.326 8.876 -1.1353 -0.4294 1.0687 9980TIP3 OH286513 1.214 10.513 11.381 0.1262 -0.1415 0.4839 9980TIP3 H186514 1.227 10.441 11.443 -2.0051 -0.5582 0.5291 9980TIP3 H286515 1.120 10.512 11.363 -0.2258 3.4384 1.4687 9981TIP3 OH286516 10.856 8.883 11.793 0.0539 0.0597 0.1843 9981TIP3 H186517 10.918 8.952 11.769 0.5056 -0.4258 -0.0924 9981TIP3 H286518 10.799 8.922 11.859 0.2147 0.7336 -0.0748 9982TIP3 OH286519 0.763 5.240 12.283 0.2691 0.2423 0.1995 9982TIP3 H186520 0.741 5.164 12.336 1.1302 -0.1645 -0.0038 9982TIP3 H286521 0.824 5.290 12.337 -1.7665 1.8550 1.1572 9983TIP3 OH286522 7.896 11.102 0.299 0.6012 -0.2946 0.4551 9983TIP3 H186523 7.868 11.100 0.390 -0.5203 3.1949 0.3538 9983TIP3 H286524 7.814 11.106 0.249 1.1320 1.9330 -0.3635 9984TIP3 OH286525 10.944 6.455 9.211 0.3268 -0.0208 -0.4370 9984TIP3 H186526 11.034 6.485 9.227 0.7541 -0.9395 -1.0161 9984TIP3 H286527 10.901 6.464 9.296 1.2324 -0.4203 0.0840 9985TIP3 OH286528 2.257 1.605 3.408 0.4215 -0.6415 -0.2677 9985TIP3 H186529 2.350 1.586 3.392 0.0146 -2.7022 -0.4733 9985TIP3 H286530 2.224 1.636 3.324 0.6036 -1.3278 -0.5961 9986TIP3 OH286531 5.554 7.905 1.631 0.0085 0.1135 0.5230 9986TIP3 H186532 5.554 7.859 1.715 1.8500 -0.3993 0.2932 9986TIP3 H286533 5.599 7.987 1.649 0.1483 0.1319 0.1011 9987TIP3 OH286534 4.886 11.199 12.778 -0.3722 -0.0753 -0.1138 9987TIP3 H186535 4.927 11.278 12.813 -0.4366 -1.2175 2.8308 9987TIP3 H286536 4.957 11.136 12.770 -0.2947 0.2560 -2.6048 9988TIP3 OH286537 0.520 2.171 0.638 0.5847 -0.6761 -0.1951 9988TIP3 H186538 0.441 2.180 0.585 -0.7069 -1.3236 1.5051 9988TIP3 H286539 0.550 2.261 0.653 0.2930 -0.4361 -1.0310 9989TIP3 OH286540 3.151 5.594 10.316 -0.4603 0.0825 0.1093 9989TIP3 H186541 3.229 5.540 10.301 0.6767 1.1133 1.9935 9989TIP3 H286542 3.108 5.553 10.391 -0.1074 1.2142 0.9431 9990TIP3 OH286543 10.163 5.851 0.242 0.1937 0.3386 -0.0175 9990TIP3 H186544 10.199 5.763 0.257 -3.4204 -1.2181 0.6966 9990TIP3 H286545 10.179 5.868 0.149 0.8659 -1.1624 -0.2055 9991TIP3 OH286546 2.982 6.160 9.366 -0.6856 -0.2603 -0.0343 9991TIP3 H186547 2.998 6.096 9.297 2.3873 0.7559 -0.4438 9991TIP3 H286548 3.064 6.210 9.371 -1.4524 0.9246 3.0727 9992TIP3 OH286549 9.680 2.977 11.300 0.1190 -0.3133 0.1729 9992TIP3 H186550 9.680 2.912 11.371 -0.8593 0.5178 0.9741 9992TIP3 H286551 9.674 3.061 11.345 1.5244 0.3705 -0.8427 9993TIP3 OH286552 6.466 3.985 13.102 -0.5806 -0.0332 0.3030 9993TIP3 H186553 6.473 4.011 13.194 -0.8922 0.6389 0.1438 9993TIP3 H286554 6.557 3.972 13.075 -0.4371 0.4962 0.5058 9994TIP3 OH286555 11.128 1.192 10.648 0.5352 -0.8551 0.1471 9994TIP3 H186556 11.095 1.211 10.736 -0.5962 -1.0328 -0.2273 9994TIP3 H286557 11.065 1.130 10.611 2.0510 -2.3267 -0.0874 9995TIP3 OH286558 11.511 11.558 0.730 -0.1885 0.2282 0.2581 9995TIP3 H186559 11.531 11.554 0.637 0.5887 0.5753 0.3987 9995TIP3 H286560 11.591 11.528 0.773 0.4453 2.5382 0.8652 9996TIP3 OH286561 6.223 10.611 0.354 -0.1066 0.3632 -0.0040 9996TIP3 H186562 6.269 10.600 0.271 -1.1657 -0.7550 -0.4688 9996TIP3 H286563 6.161 10.682 0.338 1.1432 1.6244 0.5152 9997TIP3 OH286564 4.979 6.102 2.788 0.3779 0.1079 0.1240 9997TIP3 H186565 5.044 6.167 2.763 0.8640 0.3121 1.8421 9997TIP3 H286566 5.030 6.023 2.807 -0.0226 -0.1775 0.0263 9998TIP3 OH286567 7.301 1.064 10.730 0.2345 0.4586 -0.4811 9998TIP3 H186568 7.310 1.152 10.766 -0.1986 0.3681 -0.1442 9998TIP3 H286569 7.207 1.053 10.715 0.4978 1.0437 -3.0543 9999TIP3 OH286570 4.945 0.694 13.089 -0.3924 -0.1156 -0.8768 9999TIP3 H186571 4.891 0.765 13.055 1.2636 1.2356 -0.8006 9999TIP3 H286572 5.034 0.716 13.061 0.5219 -0.8362 1.2914 10000TIP3 OH286573 7.632 2.743 12.775 0.1315 -0.2234 -0.4219 10000TIP3 H186574 7.542 2.731 12.743 -0.6074 -1.3084 1.8072 10000TIP3 H286575 7.684 2.682 12.723 -1.2198 -2.8055 1.0378 10001TIP3 OH286576 0.982 0.983 4.041 0.0259 -0.5225 0.1576 10001TIP3 H186577 1.066 0.937 4.034 -0.0849 -0.8054 0.6241 10001TIP3 H286578 1.005 1.072 4.067 0.3369 0.0965 -2.0353 10002TIP3 OH286579 11.129 5.999 10.211 -0.3357 0.0823 -0.1813 10002TIP3 H186580 11.046 5.994 10.163 -0.8914 -0.9447 0.8292 10002TIP3 H286581 11.173 5.917 10.191 0.9094 1.0238 -1.4737 10003TIP3 OH286582 8.134 5.251 9.872 -0.2282 -0.5195 0.4009 10003TIP3 H186583 8.071 5.208 9.814 -0.6178 -2.3339 2.0567 10003TIP3 H286584 8.123 5.207 9.956 2.4698 -0.1168 1.0686 10004TIP3 OH286585 2.920 2.874 11.194 -0.0399 -0.2528 -0.0540 10004TIP3 H186586 2.836 2.828 11.196 -0.5944 0.7427 0.3318 10004TIP3 H286587 2.974 2.823 11.134 -1.4624 -0.0168 -1.5942 10005TIP3 OH286588 10.673 3.279 10.505 -0.1819 0.2951 0.4052 10005TIP3 H186589 10.602 3.246 10.560 -1.3826 0.4477 -0.9773 10005TIP3 H286590 10.724 3.201 10.483 -0.2355 0.0953 0.9765 10006TIP3 OH286591 3.368 2.736 10.680 -0.4001 0.6369 0.3779 10006TIP3 H186592 3.410 2.759 10.764 -0.6551 -0.2702 0.7605 10006TIP3 H286593 3.282 2.702 10.705 0.2503 -1.4996 -0.0766 10007TIP3 OH286594 2.240 2.608 11.523 -0.2515 -0.3205 0.2134 10007TIP3 H186595 2.171 2.663 11.560 1.7588 1.1836 2.0495 10007TIP3 H286596 2.279 2.662 11.454 0.0895 -0.4920 0.2710 10008TIP3 OH286597 8.966 2.734 9.432 -0.2151 0.1831 0.5513 10008TIP3 H186598 8.888 2.779 9.398 0.5676 1.1098 -0.0582 10008TIP3 H286599 9.020 2.718 9.355 0.6666 0.4964 1.0904 10009TIP3 OH286600 11.190 7.402 8.716 0.4705 -0.2463 0.1749 10009TIP3 H186601 11.165 7.379 8.627 3.2721 -1.0608 -0.4864 10009TIP3 H286602 11.214 7.319 8.757 0.5602 0.2837 1.2494 10010TIP3 OH286603 6.613 6.726 3.566 0.0313 0.2996 -0.2349 10010TIP3 H186604 6.572 6.812 3.573 0.0274 0.3092 -0.3834 10010TIP3 H286605 6.675 6.735 3.494 -1.3462 -0.3807 -1.5401 10011TIP3 OH286606 11.143 10.964 12.269 0.0845 0.2845 -0.2286 10011TIP3 H186607 11.067 10.906 12.275 0.8710 -0.6269 2.8306 10011TIP3 H286608 11.212 10.918 12.315 2.0315 1.8657 -1.3867 10012TIP3 OH286609 1.858 7.096 1.030 -0.2439 -0.5183 0.2493 10012TIP3 H186610 1.861 7.005 1.061 -2.0320 -1.4552 -2.0837 10012TIP3 H286611 1.766 7.112 1.009 0.4012 0.9479 -1.7943 10013TIP3 OH286612 9.199 1.853 11.205 0.3066 -0.5954 0.0089 10013TIP3 H186613 9.161 1.768 11.227 -1.7543 -0.2669 -1.9483 10013TIP3 H286614 9.279 1.831 11.156 -0.7343 -1.4674 -1.3706 10014TIP3 OH286615 5.209 7.090 3.687 -0.0684 0.8375 0.7416 10014TIP3 H186616 5.133 7.058 3.736 0.1043 -0.6467 0.1064 10014TIP3 H286617 5.283 7.040 3.723 0.3063 0.9059 0.0772 10015TIP3 OH286618 9.930 5.012 12.037 -0.3239 0.2651 -0.0023 10015TIP3 H186619 9.885 5.069 11.975 0.3744 -0.4623 -1.2136 10015TIP3 H286620 9.874 4.935 12.043 0.5396 -0.4949 -1.2501 10016TIP3 OH286621 1.011 5.117 0.592 0.1647 0.0814 -0.3521 10016TIP3 H186622 0.932 5.069 0.568 -0.1491 0.3780 0.0763 10016TIP3 H286623 1.047 5.149 0.509 -0.7206 0.8071 -0.4664 10017TIP3 OH286624 4.531 5.510 9.772 0.3807 -0.8265 -0.2566 10017TIP3 H186625 4.564 5.424 9.745 -1.2745 -1.0754 -1.6718 10017TIP3 H286626 4.609 5.558 9.799 1.1647 -3.3769 2.5130 10018TIP3 OH286627 0.447 8.583 10.781 -0.1901 -0.0087 0.1554 10018TIP3 H186628 0.364 8.557 10.740 -0.1802 -2.5550 1.5814 10018TIP3 H286629 0.511 8.579 10.710 -1.0980 1.1885 -0.7758 10019TIP3 OH286630 7.318 1.673 1.957 0.7959 -0.1894 0.0338 10019TIP3 H186631 7.225 1.695 1.967 0.6460 -1.4185 1.9015 10019TIP3 H286632 7.318 1.598 1.897 0.4796 -0.7201 0.6818 10020TIP3 OH286633 5.289 0.972 13.422 0.3541 0.0862 -0.0406 10020TIP3 H186634 5.238 1.026 13.361 -0.2919 -0.3661 0.0949 10020TIP3 H286635 5.373 1.018 13.429 -0.6174 1.7804 1.0628 10021TIP3 OH286636 3.251 2.216 13.604 0.0743 0.1547 0.1638 10021TIP3 H186637 3.268 2.218 13.510 0.8310 -0.3928 0.2801 10021TIP3 H286638 3.171 2.268 13.615 0.1182 0.4310 -0.7454 10022TIP3 OH286639 7.248 6.680 13.184 -0.3944 0.2467 -0.5941 10022TIP3 H186640 7.300 6.672 13.265 0.6228 0.0393 -1.2441 10022TIP3 H286641 7.306 6.647 13.115 -0.2818 2.7077 -1.7942 10023TIP3 OH286642 9.230 6.898 8.345 0.4490 -0.3977 0.0935 10023TIP3 H186643 9.218 6.989 8.317 2.1677 0.0057 0.5358 10023TIP3 H286644 9.142 6.868 8.365 -0.2074 1.0365 -0.4739 10024TIP3 OH286645 2.666 4.409 12.591 -0.3055 -0.0167 0.0429 10024TIP3 H186646 2.753 4.376 12.567 -1.0435 -0.1654 -2.8850 10024TIP3 H286647 2.644 4.364 12.672 1.7770 -1.0147 0.1166 10025TIP3 OH286648 2.950 4.377 12.510 -0.4185 0.1653 -0.0313 10025TIP3 H186649 2.986 4.466 12.504 -0.1905 0.2308 1.8026 10025TIP3 H286650 2.904 4.365 12.427 0.3405 1.6363 -0.7125 10026TIP3 OH286651 1.553 5.279 10.259 -0.1727 -0.3557 0.2866 10026TIP3 H186652 1.598 5.287 10.343 0.6581 0.5775 -0.2282 10026TIP3 H286653 1.592 5.347 10.204 0.1814 -1.7360 -1.2560 10027TIP3 OH286654 3.570 3.236 12.255 -0.4216 0.2987 0.4118 10027TIP3 H186655 3.489 3.186 12.241 -1.6694 2.1217 0.7104 10027TIP3 H286656 3.547 3.300 12.322 1.6808 0.0526 1.4480 10028TIP3 OH286657 8.773 2.894 12.180 -0.0942 0.2374 -0.2866 10028TIP3 H186658 8.795 2.948 12.104 -0.3920 -0.3448 -0.7954 10028TIP3 H286659 8.801 2.946 12.256 -0.3324 1.0801 -0.7650 10029TIP3 OH286660 11.445 3.200 13.520 -0.0254 0.4649 -0.2669 10029TIP3 H186661 11.365 3.170 13.563 1.2878 -0.5357 1.6425 10029TIP3 H286662 11.499 3.234 13.592 2.5834 -1.9544 -0.8894 10030TIP3 OH286663 0.892 3.372 11.099 0.0897 -0.7800 0.2195 10030TIP3 H186664 0.800 3.372 11.073 0.6872 -2.5256 -2.2469 10030TIP3 H286665 0.940 3.386 11.017 2.0560 -0.0554 1.4240 10031TIP3 OH286666 2.783 5.566 11.004 0.2747 0.0297 0.2641 10031TIP3 H186667 2.741 5.651 10.987 -0.2732 -0.4632 -0.9833 10031TIP3 H286668 2.771 5.517 10.923 -1.9371 -2.3084 1.8563 10032TIP3 OH286669 10.301 8.671 10.138 -0.2016 -0.1281 0.4701 10032TIP3 H186670 10.395 8.685 10.151 -0.1300 0.0781 -0.2255 10032TIP3 H286671 10.279 8.601 10.199 0.1598 0.6151 1.4786 10033TIP3 OH286672 2.256 1.659 11.319 0.6160 -0.1797 -0.2567 10033TIP3 H186673 2.298 1.586 11.273 0.1506 -1.3368 1.0524 10033TIP3 H286674 2.258 1.731 11.257 -0.9885 -1.9310 -2.5190 10034TIP3 OH286675 10.259 3.386 12.040 0.0031 0.6691 0.2244 10034TIP3 H186676 10.292 3.307 12.084 -0.3026 0.9112 0.9104 10034TIP3 H286677 10.181 3.356 11.993 -0.8369 0.7780 1.4874 10035TIP3 OH286678 7.177 7.865 11.702 -0.0818 -0.5986 -0.0318 10035TIP3 H186679 7.217 7.927 11.641 0.3344 -1.3071 -0.4941 10035TIP3 H286680 7.193 7.779 11.662 -0.7323 -0.9939 0.5492 10036TIP3 OH286681 10.393 10.420 3.107 -0.2735 -0.5250 0.2290 10036TIP3 H186682 10.307 10.404 3.069 -0.1900 0.5137 -0.4553 10036TIP3 H286683 10.399 10.359 3.181 -2.0881 0.2597 1.0677 10037TIP3 OH286684 11.445 9.644 3.658 -0.0052 -0.3433 -0.2376 10037TIP3 H186685 11.399 9.604 3.584 0.6000 0.6167 -1.1657 10037TIP3 H286686 11.427 9.585 3.732 0.5435 -2.1259 -1.4512 10038TIP3 OH286687 6.362 0.900 1.276 -0.0112 -0.3636 -0.1056 10038TIP3 H186688 6.294 0.894 1.209 -2.6807 -0.2343 2.3688 10038TIP3 H286689 6.397 0.988 1.267 -2.1494 0.5887 0.1744 10039TIP3 OH286690 4.358 2.974 0.814 0.9254 -0.3730 -0.2015 10039TIP3 H186691 4.271 2.954 0.780 0.2212 -1.2137 1.9719 10039TIP3 H286692 4.413 2.980 0.736 -0.6808 -1.7489 -1.5068 10040TIP3 OH286693 9.073 7.068 13.221 0.7754 0.5502 -0.0455 10040TIP3 H186694 8.997 7.027 13.179 1.5217 1.1001 -2.0547 10040TIP3 H286695 9.142 7.002 13.216 1.2840 1.1224 -1.0935 10041TIP3 OH286696 9.688 8.447 11.739 0.5599 -1.1018 0.6101 10041TIP3 H186697 9.675 8.357 11.709 0.6104 -1.0979 0.5769 10041TIP3 H286698 9.602 8.474 11.770 -0.3011 -0.0516 -2.3797 10042TIP3 OH286699 11.189 3.434 13.585 -0.3536 -0.1658 -0.1176 10042TIP3 H186700 11.152 3.519 13.560 -1.3057 -0.7188 -0.6348 10042TIP3 H286701 11.118 3.372 13.571 0.6570 -1.2099 -0.8164 10043TIP3 OH286702 2.079 9.002 9.124 -0.5464 -0.3685 -0.2780 10043TIP3 H186703 2.101 9.040 9.039 0.3058 0.2139 0.1878 10043TIP3 H286704 2.072 8.908 9.108 -0.6341 -0.2392 -1.0307 10044TIP3 OH286705 7.412 10.553 1.010 0.0351 0.3438 0.2416 10044TIP3 H186706 7.381 10.466 1.034 -0.2952 0.7519 1.3531 10044TIP3 H286707 7.347 10.613 1.047 0.5408 1.0818 -0.0400 10045TIP3 OH286708 3.612 9.334 10.454 0.4616 -1.0295 0.5398 10045TIP3 H186709 3.643 9.360 10.367 0.1282 -1.0198 0.4229 10045TIP3 H286710 3.671 9.264 10.480 0.7255 -0.8537 0.4160 10046TIP3 OH286711 2.865 10.672 11.102 0.8464 -0.4926 0.2444 10046TIP3 H186712 2.807 10.596 11.098 -2.1050 1.4507 2.0539 10046TIP3 H286713 2.845 10.721 11.022 -2.3762 1.5426 2.0689 10047TIP3 OH286714 5.082 6.629 2.874 -0.1306 0.0156 0.1960 10047TIP3 H186715 5.123 6.633 2.960 1.6465 0.5817 -0.6315 10047TIP3 H286716 5.032 6.711 2.867 -0.1135 0.0612 0.5942 10048TIP3 OH286717 3.675 1.386 2.882 -0.2626 -0.2135 0.3232 10048TIP3 H186718 3.732 1.460 2.901 -0.5959 1.0067 -2.7741 10048TIP3 H286719 3.734 1.310 2.880 0.5404 0.3734 1.0741 10049TIP3 OH286720 8.449 0.466 4.435 -0.5840 -0.6151 -0.4345 10049TIP3 H186721 8.361 0.446 4.467 -1.6917 -1.4401 -3.6191 10049TIP3 H286722 8.439 0.547 4.385 0.5299 -0.5739 -0.6226 10050TIP3 OH286723 7.667 10.418 12.462 -0.0865 -0.1155 0.0096 10050TIP3 H186724 7.676 10.512 12.477 0.2809 0.0507 -1.1254 10050TIP3 H286725 7.573 10.402 12.467 -0.0490 -0.0127 1.8639 10051TIP3 OH286726 4.104 4.696 11.471 0.3282 -0.0099 0.3329 10051TIP3 H186727 4.087 4.761 11.403 -0.5666 -0.7908 -0.2083 10051TIP3 H286728 4.104 4.613 11.425 1.8283 -0.3943 0.9559 10052TIP3 OH286729 7.113 3.459 12.559 -0.4668 -0.6022 -0.0416 10052TIP3 H186730 7.063 3.456 12.640 1.0546 1.0674 1.0290 10052TIP3 H286731 7.096 3.375 12.517 -1.2350 -1.5433 2.0380 10053TIP3 OH286732 7.795 3.759 12.612 -0.6000 -0.4666 0.7316 10053TIP3 H186733 7.745 3.708 12.675 -1.0651 -0.7693 0.1270 10053TIP3 H286734 7.873 3.788 12.660 -1.7571 0.7496 1.9515 10054TIP3 OH286735 0.422 0.325 0.369 -0.1026 0.5927 0.0501 10054TIP3 H186736 0.328 0.309 0.354 0.1897 -1.7520 0.3292 10054TIP3 H286737 0.461 0.319 0.282 -0.0967 0.7671 0.0396 10055TIP3 OH286738 1.127 3.119 11.019 0.0831 0.1238 0.1367 10055TIP3 H186739 1.160 3.142 10.932 -2.1873 -1.1887 -1.1705 10055TIP3 H286740 1.168 3.183 11.078 0.2428 2.2670 -2.1273 10056TIP3 OH286741 3.926 5.623 12.529 0.1075 -0.1405 -0.9236 10056TIP3 H186742 3.947 5.663 12.613 -0.2711 -1.3575 -0.2245 10056TIP3 H286743 3.987 5.663 12.467 -0.2470 1.4841 -0.2795 10057TIP3 OH286744 10.280 0.967 11.953 0.4009 0.4018 0.9515 10057TIP3 H186745 10.288 0.965 11.858 -1.6704 0.0501 0.7337 10057TIP3 H286746 10.231 1.047 11.972 0.8302 0.4933 1.7337 10058TIP3 OH286747 4.739 10.951 8.120 0.2447 0.1086 0.5389 10058TIP3 H186748 4.799 10.880 8.141 1.6746 1.1252 0.0588 10058TIP3 H286749 4.655 10.908 8.106 0.9424 -1.4126 0.7796 10059TIP3 OH286750 4.710 4.427 2.782 -0.5370 0.0933 -0.1676 10059TIP3 H186751 4.625 4.452 2.747 -0.0007 1.3785 -0.5909 10059TIP3 H286752 4.689 4.367 2.854 -1.8277 0.8435 0.1198 10060TIP3 OH286753 4.368 2.390 10.835 0.0344 0.0513 0.1473 10060TIP3 H186754 4.351 2.315 10.778 1.7526 0.5395 -1.0933 10060TIP3 H286755 4.440 2.361 10.892 -1.1412 -0.1562 1.6069 10061TIP3 OH286756 8.084 4.225 8.435 0.0802 0.5494 -0.0550 10061TIP3 H186757 8.011 4.199 8.492 1.4938 -2.0843 0.7200 10061TIP3 H286758 8.068 4.318 8.417 -1.9640 0.7803 2.3098 10062TIP3 OH286759 11.404 3.231 10.126 0.1656 -0.0273 0.1339 10062TIP3 H186760 11.404 3.274 10.212 1.2173 0.2026 0.0325 10062TIP3 H286761 11.317 3.249 10.091 0.1027 0.8415 0.6841 10063TIP3 OH286762 0.128 2.555 -0.027 -0.4050 -0.2611 -0.1304 10063TIP3 H186763 0.124 2.576 0.066 -0.1658 1.0131 -0.3877 10063TIP3 H286764 0.168 2.468 -0.031 -2.2057 -1.1959 1.0326 10064TIP3 OH286765 3.336 2.929 12.993 -0.2747 0.6342 -0.0709 10064TIP3 H186766 3.401 2.921 13.063 0.6680 0.3334 -0.9583 10064TIP3 H286767 3.296 2.842 12.987 0.1746 0.4468 -0.4011 10065TIP3 OH286768 4.511 1.398 12.921 -0.1390 0.1689 -0.3858 10065TIP3 H186769 4.420 1.417 12.943 -0.0351 -1.2007 1.4845 10065TIP3 H286770 4.506 1.334 12.850 -0.5488 2.0645 -2.1436 10066TIP3 OH286771 3.923 0.234 0.337 0.0573 0.1415 -0.2033 10066TIP3 H186772 3.944 0.325 0.314 1.1987 -0.0628 -0.0493 10066TIP3 H286773 3.961 0.182 0.266 0.7468 -0.2941 0.4661 10067TIP3 OH286774 10.736 6.613 4.094 0.3750 0.4793 0.4701 10067TIP3 H186775 10.756 6.526 4.059 0.2206 0.4051 0.5650 10067TIP3 H286776 10.656 6.601 4.144 0.6357 0.5731 0.9101 10068TIP3 OH286777 10.303 11.313 10.615 -0.0360 0.3475 -0.4549 10068TIP3 H186778 10.300 11.408 10.624 0.9520 0.2649 1.0733 10068TIP3 H286779 10.369 11.284 10.678 -1.7907 -1.5320 0.6556 10069TIP3 OH286780 5.916 10.340 13.314 -0.0144 -0.0393 -0.0953 10069TIP3 H186781 5.861 10.398 13.261 -0.1310 0.1612 0.2427 10069TIP3 H286782 5.923 10.260 13.262 0.9719 0.6247 -1.0356 10070TIP3 OH286783 1.306 9.112 2.150 0.5322 -0.2022 0.2559 10070TIP3 H186784 1.400 9.096 2.159 1.3793 2.9163 -1.4658 10070TIP3 H286785 1.288 9.094 2.058 -0.2328 0.4334 0.2729 10071TIP3 OH286786 2.422 11.072 10.074 0.0025 0.2529 -0.0488 10071TIP3 H186787 2.472 11.140 10.028 -0.4736 0.7107 0.1013 10071TIP3 H286788 2.469 11.059 10.156 -0.2057 0.7918 0.1597 10072TIP3 OH286789 10.944 3.472 1.770 0.0792 -0.0396 -0.0355 10072TIP3 H186790 10.958 3.567 1.765 1.4187 -0.2057 0.1816 10072TIP3 H286791 10.992 3.445 1.849 -2.0125 -0.6202 1.1173 10073TIP3 OH286792 1.812 0.158 11.597 0.1793 -0.1147 -0.2286 10073TIP3 H186793 1.841 0.204 11.518 0.1739 -2.1852 -1.5208 10073TIP3 H286794 1.837 0.067 11.582 -0.5470 -0.7138 1.8333 10074TIP3 OH286795 3.524 0.880 12.702 0.2171 0.2292 0.6391 10074TIP3 H186796 3.609 0.837 12.716 0.9027 1.1943 -0.3393 10074TIP3 H286797 3.463 0.832 12.758 1.5282 -0.0944 1.8383 10075TIP3 OH286798 3.255 11.151 2.889 -0.4337 0.3647 0.3806 10075TIP3 H186799 3.286 11.241 2.897 -2.0315 0.9748 0.1468 10075TIP3 H286800 3.224 11.144 2.799 -0.7969 -0.2398 0.5441 10076TIP3 OH286801 3.175 4.505 10.417 -0.1859 0.0243 0.0726 10076TIP3 H186802 3.223 4.512 10.499 -0.8559 -1.2168 0.5874 10076TIP3 H286803 3.090 4.468 10.441 -0.8936 0.8651 -1.0036 10077TIP3 OH286804 2.314 2.394 12.525 -0.0023 -0.0284 0.3079 10077TIP3 H186805 2.291 2.444 12.603 -1.5662 2.1802 -1.4335 10077TIP3 H286806 2.388 2.441 12.487 0.2330 -0.6073 0.0358 10078TIP3 OH286807 0.377 6.661 9.110 0.0214 -0.4922 0.0081 10078TIP3 H186808 0.471 6.672 9.097 0.3167 -0.8477 1.6650 10078TIP3 H286809 0.342 6.654 9.021 1.0289 3.3769 -0.8578 10079TIP3 OH286810 8.523 11.250 13.351 0.8510 -0.4328 -0.3063 10079TIP3 H186811 8.606 11.271 13.310 1.5839 -1.1347 0.7682 10079TIP3 H286812 8.546 11.196 13.426 -0.4664 0.3525 0.7256 10080TIP3 OH286813 8.833 6.900 8.820 -0.0469 0.5933 -0.4843 10080TIP3 H186814 8.863 6.965 8.757 1.7249 0.6996 0.4180 10080TIP3 H286815 8.853 6.938 8.905 -2.7373 0.6272 0.2168 10081TIP3 OH286816 9.893 0.843 0.149 0.3285 0.6278 -0.5976 10081TIP3 H186817 9.872 0.875 0.237 0.0783 -1.0390 -0.0065 10081TIP3 H286818 9.857 0.909 0.090 0.3966 1.7213 0.5475 10082TIP3 OH286819 4.214 10.709 10.453 -0.0093 -1.0113 0.8898 10082TIP3 H186820 4.298 10.663 10.450 -0.0536 -1.0433 0.0776 10082TIP3 H286821 4.195 10.716 10.547 0.1087 -2.4466 1.0481 10083TIP3 OH286822 1.423 0.500 12.000 0.3700 -0.1895 0.0687 10083TIP3 H186823 1.418 0.481 11.907 0.6752 0.8786 -0.1786 10083TIP3 H286824 1.361 0.572 12.014 -1.5294 -1.9154 1.1609 10084TIP3 OH286825 3.045 4.692 3.873 -0.6529 0.1434 0.1690 10084TIP3 H186826 3.045 4.773 3.923 0.9620 -0.6869 1.6031 10084TIP3 H286827 2.994 4.713 3.794 0.3147 2.7509 0.1359 10085TIP3 OH286828 4.131 1.244 11.672 -0.5129 -0.2168 -0.0704 10085TIP3 H186829 4.168 1.164 11.710 0.9801 0.0260 -0.9431 10085TIP3 H286830 4.038 1.225 11.660 -0.5973 -1.0581 1.6732 10086TIP3 OH286831 2.299 4.055 9.382 -0.0613 -0.4623 -0.2047 10086TIP3 H186832 2.251 3.986 9.427 -0.0382 0.0901 0.6840 10086TIP3 H286833 2.233 4.099 9.327 0.0373 -1.5238 -1.2068 10087TIP3 OH286834 1.816 2.143 11.018 0.0909 0.2642 -0.0072 10087TIP3 H186835 1.726 2.170 11.033 -0.0118 0.7216 -1.3196 10087TIP3 H286836 1.857 2.218 10.974 1.1277 0.0817 0.5946 10088TIP3 OH286837 10.839 9.277 0.758 -0.8555 0.1981 -0.4068 10088TIP3 H186838 10.760 9.230 0.786 -0.8777 -0.5598 -1.6685 10088TIP3 H286839 10.806 9.363 0.730 -1.1037 0.2305 -0.0204 10089TIP3 OH286840 5.516 2.064 8.798 -0.3624 -0.6287 0.0053 10089TIP3 H186841 5.467 2.130 8.749 0.0407 0.1015 0.5797 10089TIP3 H286842 5.516 2.096 8.888 2.2254 0.0292 -0.1771 10090TIP3 OH286843 3.486 4.278 4.313 0.3629 0.5695 -0.0067 10090TIP3 H186844 3.580 4.296 4.316 0.4315 0.2625 -0.2654 10090TIP3 H286845 3.448 4.340 4.375 0.5986 1.6003 -0.8610 10091TIP3 OH286846 7.143 1.874 10.110 0.1907 -0.1679 -0.2220 10091TIP3 H186847 7.112 1.787 10.135 3.0546 -1.4838 -0.9372 10091TIP3 H286848 7.161 1.917 10.194 -0.9903 -0.3182 0.1302 10092TIP3 OH286849 0.455 5.984 10.783 0.4182 0.1242 -0.3269 10092TIP3 H186850 0.532 5.968 10.729 -0.0083 0.2391 -0.9873 10092TIP3 H286851 0.411 5.899 10.788 0.5614 0.0687 0.0084 10093TIP3 OH286852 7.049 10.431 10.378 -0.0852 -0.2669 0.5429 10093TIP3 H186853 6.992 10.438 10.301 1.4619 0.2677 -0.5967 10093TIP3 H286854 7.103 10.353 10.361 0.8305 0.3240 0.6902 10094TIP3 OH286855 10.589 10.805 0.607 0.9845 -0.4809 -0.0338 10094TIP3 H186856 10.591 10.721 0.560 1.6778 -1.5114 1.7371 10094TIP3 H286857 10.503 10.807 0.648 1.1113 -0.5366 0.2418 10095TIP3 OH286858 6.528 1.745 12.498 0.0778 0.2379 -0.5546 10095TIP3 H186859 6.497 1.787 12.417 -2.4711 1.1665 0.7753 10095TIP3 H286860 6.522 1.651 12.480 0.5597 0.4167 -1.7669 10096TIP3 OH286861 8.472 8.515 1.670 0.4405 0.2881 0.2746 10096TIP3 H186862 8.566 8.511 1.682 0.8370 1.7006 -1.9016 10096TIP3 H286863 8.448 8.605 1.692 -0.2316 0.2525 -0.2608 10097TIP3 OH286864 11.121 10.016 0.829 -0.1638 -0.1102 -0.3988 10097TIP3 H186865 11.215 10.032 0.823 0.1063 0.3715 3.0689 10097TIP3 H286866 11.081 10.102 0.820 0.3413 0.9066 4.2985 10098TIP3 OH286867 2.268 1.475 8.796 0.1834 0.0723 0.0827 10098TIP3 H186868 2.300 1.538 8.731 -3.6989 1.3080 -0.9645 10098TIP3 H286869 2.241 1.399 8.744 1.9192 -1.2457 0.9937 10099TIP3 OH286870 11.023 5.138 9.858 0.1228 -0.6674 0.5773 10099TIP3 H186871 10.952 5.096 9.810 0.9160 -1.0403 -0.3063 10099TIP3 H286872 11.051 5.210 9.801 -0.8224 0.7222 1.8044 10100TIP3 OH286873 5.399 0.815 10.874 -0.3275 0.0850 0.2934 10100TIP3 H186874 5.487 0.852 10.878 0.2923 -1.2157 -0.5643 10100TIP3 H286875 5.342 0.885 10.905 1.2712 -0.0963 4.3078 10101TIP3 OH286876 3.527 8.131 9.756 0.3174 -0.3804 0.0720 10101TIP3 H186877 3.536 8.069 9.828 -2.2757 -0.9715 -0.0065 10101TIP3 H286878 3.455 8.096 9.703 -0.3370 1.9988 -0.7260 10102TIP3 OH286879 10.974 1.968 10.580 0.2220 1.0874 -0.8012 10102TIP3 H186880 10.965 1.873 10.591 1.7167 1.2053 2.5723 10102TIP3 H286881 10.886 2.002 10.599 0.5992 0.5345 2.5102 10103TIP3 OH286882 1.492 0.785 9.623 0.3298 -0.0475 0.3749 10103TIP3 H186883 1.435 0.761 9.696 0.7648 -0.7842 0.4883 10103TIP3 H286884 1.534 0.703 9.597 -0.7402 -0.0478 -1.5301 10104TIP3 OH286885 11.037 3.814 12.696 0.1065 -0.0699 -0.2061 10104TIP3 H186886 11.032 3.889 12.637 0.9935 -0.9455 -1.4484 10104TIP3 H286887 11.125 3.779 12.683 -0.8552 -2.4088 -1.0346 10105TIP3 OH286888 8.046 0.872 4.375 0.2385 0.0613 -0.0544 10105TIP3 H186889 7.956 0.905 4.376 0.0278 -0.4930 -0.3307 10105TIP3 H286890 8.099 0.949 4.356 -0.1479 0.4589 0.4363 10106TIP3 OH286891 4.579 5.799 9.991 0.0414 -0.4061 0.3214 10106TIP3 H186892 4.549 5.753 10.069 -0.9541 -0.7206 -0.2271 10106TIP3 H286893 4.576 5.892 10.015 -1.2133 -0.4362 0.3641 10107TIP3 OH286894 5.813 5.685 11.044 0.3385 0.3116 0.8937 10107TIP3 H186895 5.764 5.701 11.124 -0.6581 0.2400 0.3146 10107TIP3 H286896 5.747 5.661 10.979 0.9829 1.5340 -0.2636 10108TIP3 OH286897 3.925 1.679 11.168 0.2342 -0.3099 0.1103 10108TIP3 H186898 4.011 1.640 11.149 1.2548 1.3900 0.9819 10108TIP3 H286899 3.939 1.728 11.249 -1.0546 1.5715 -0.7352 10109TIP3 OH286900 10.968 8.159 8.810 0.2397 -0.4720 0.7464 10109TIP3 H186901 10.921 8.115 8.739 -0.1279 0.1536 0.5986 10109TIP3 H286902 10.917 8.137 8.889 -0.3133 0.1978 0.5873 10110TIP3 OH286903 7.065 7.635 8.655 -0.1316 -0.0673 0.6400 10110TIP3 H186904 7.143 7.628 8.710 0.1240 0.1486 0.3079 10110TIP3 H286905 6.998 7.583 8.701 -0.3812 1.3524 1.9589 10111TIP3 OH286906 0.605 3.779 11.099 -0.5685 0.1054 0.0290 10111TIP3 H186907 0.660 3.788 11.177 -2.4770 -0.9738 1.5819 10111TIP3 H286908 0.540 3.849 11.108 -1.9632 -1.1963 0.4633 10112TIP3 OH286909 7.620 0.321 10.757 0.6616 0.2346 0.3044 10112TIP3 H186910 7.528 0.310 10.735 0.6066 0.8609 0.2127 10112TIP3 H286911 7.664 0.251 10.710 0.0256 -1.3253 1.9256 10113TIP3 OH286912 5.212 0.539 11.406 -0.2456 -0.1987 0.0521 10113TIP3 H186913 5.232 0.473 11.339 0.8516 -1.8029 1.8668 10113TIP3 H286914 5.275 0.522 11.476 -0.3283 2.4334 0.8731 10114TIP3 OH286915 4.747 4.207 9.680 -0.0083 0.0870 0.2420 10114TIP3 H186916 4.836 4.188 9.653 -0.0892 -2.0043 1.2309 10114TIP3 H286917 4.742 4.302 9.684 2.0054 0.2473 -0.3341 10115TIP3 OH286918 10.346 0.366 0.764 -0.0769 -0.1793 -0.1158 10115TIP3 H186919 10.385 0.451 0.743 2.9404 -1.3906 0.0987 10115TIP3 H286920 10.332 0.325 0.678 -1.1543 0.3508 -0.2040 10116TIP3 OH286921 0.027 2.927 9.814 -0.6056 0.0453 0.0435 10116TIP3 H186922 0.013 2.934 9.720 0.5843 -0.2424 -0.1606 10116TIP3 H286923 0.028 2.833 9.832 -2.4878 0.0786 0.6311 10117TIP3 OH286924 1.139 9.580 12.818 0.2756 -0.3177 -0.4001 10117TIP3 H186925 1.173 9.669 12.825 -0.0901 -0.3096 2.4754 10117TIP3 H286926 1.096 9.578 12.732 0.2104 2.2994 -0.5182 10118TIP3 OH286927 2.983 2.733 8.432 0.1255 0.0852 0.7343 10118TIP3 H186928 3.015 2.820 8.456 0.9677 -0.2651 0.9348 10118TIP3 H286929 2.900 2.749 8.387 1.4105 1.1652 -1.4041 10119TIP3 OH286930 3.846 4.260 10.841 0.3797 0.1695 0.1439 10119TIP3 H186931 3.934 4.231 10.817 -0.4727 -0.5840 -2.3594 10119TIP3 H286932 3.830 4.335 10.784 -0.3198 0.8428 1.1906 10120TIP3 OH286933 3.017 11.542 12.802 -0.2363 -0.0560 -0.2439 10120TIP3 H186934 3.024 11.626 12.847 0.6561 -0.6097 0.7191 10120TIP3 H286935 2.951 11.555 12.735 0.3637 1.6028 -0.5493 10121TIP3 OH286936 4.910 0.830 11.644 -0.0747 0.2370 1.0252 10121TIP3 H186937 4.927 0.743 11.680 -1.6211 0.4056 2.2370 10121TIP3 H286938 4.921 0.890 11.718 0.4187 1.0411 0.3343 10122TIP3 OH286939 5.948 2.420 10.369 0.0912 0.1805 -0.0117 10122TIP3 H186940 5.903 2.432 10.453 0.2107 1.3849 -0.1004 10122TIP3 H286941 6.007 2.347 10.384 -2.0319 -1.6377 0.0302 10123TIP3 OH286942 3.227 8.893 1.800 0.4519 0.4308 0.0491 10123TIP3 H186943 3.234 8.953 1.725 -1.4004 -1.3138 -1.6701 10123TIP3 H286944 3.170 8.939 1.862 0.9793 1.4073 -0.1707 10124TIP3 OH286945 1.472 0.586 3.455 0.4250 0.7987 0.3612 10124TIP3 H186946 1.460 0.563 3.363 2.8764 -0.2368 0.2286 10124TIP3 H286947 1.409 0.656 3.471 -0.9107 0.1621 -1.7476 10125TIP3 OH286948 4.421 2.466 2.940 -0.5768 -0.0441 0.2171 10125TIP3 H186949 4.459 2.409 2.873 -0.3402 2.7208 -2.2205 10125TIP3 H286950 4.496 2.509 2.981 -0.7746 1.8182 -1.2164 10126TIP3 OH286951 10.617 4.186 3.606 0.1214 -0.1192 -0.3342 10126TIP3 H186952 10.683 4.120 3.628 -0.3672 -0.4694 0.1240 10126TIP3 H286953 10.653 4.233 3.532 1.4937 0.5845 0.7438 10127TIP3 OH286954 9.231 3.304 11.449 -0.5667 -0.2304 -0.2597 10127TIP3 H186955 9.222 3.214 11.419 0.0256 -0.9600 1.5692 10127TIP3 H286956 9.150 3.322 11.497 0.1394 -0.5386 1.0987 10128TIP3 OH286957 1.731 2.187 1.280 0.5396 -0.2872 0.0448 10128TIP3 H186958 1.754 2.164 1.190 0.9206 -1.3716 0.4039 10128TIP3 H286959 1.741 2.105 1.329 -2.1206 -0.3406 0.6190 10129TIP3 OH286960 3.622 5.018 11.481 0.1913 -0.4060 -0.0318 10129TIP3 H186961 3.689 5.025 11.549 0.1571 -1.5614 0.1517 10129TIP3 H286962 3.638 4.932 11.441 -1.6125 -1.0504 0.5072 10130TIP3 OH286963 2.730 9.637 10.054 -0.1969 -0.1410 -0.2407 10130TIP3 H186964 2.751 9.544 10.046 2.1886 0.3755 -0.8101 10130TIP3 H286965 2.660 9.640 10.120 0.2414 -2.2518 0.4056 10131TIP3 OH286966 8.135 4.487 12.373 0.1953 0.3137 -0.1788 10131TIP3 H186967 8.127 4.502 12.468 -0.5095 0.4558 -0.2573 10131TIP3 H286968 8.229 4.494 12.356 0.1545 2.3283 0.1896 10132TIP3 OH286969 6.068 5.098 0.249 -0.1723 0.5195 -0.0546 10132TIP3 H186970 6.072 5.185 0.210 -0.7658 -0.3637 -2.2465 10132TIP3 H286971 6.159 5.077 0.271 0.2045 1.0339 -1.0748 10133TIP3 OH286972 0.565 1.166 12.210 0.2423 -0.5761 -0.5228 10133TIP3 H186973 0.567 1.088 12.154 -0.1256 -0.5710 -0.5481 10133TIP3 H286974 0.653 1.201 12.206 0.4832 -1.1452 -0.2972 10134TIP3 OH286975 1.348 2.911 10.882 -0.1219 -0.0193 0.1416 10134TIP3 H186976 1.432 2.940 10.918 -0.6871 1.4060 0.3330 10134TIP3 H286977 1.301 2.875 10.957 0.7954 -2.0920 -0.1924 10135TIP3 OH286978 0.252 4.663 13.121 -0.0679 -0.1581 -0.7723 10135TIP3 H186979 0.226 4.741 13.170 -0.0862 -0.2277 -0.6717 10135TIP3 H286980 0.236 4.687 13.029 -1.5404 -0.5754 -0.6532 10136TIP3 OH286981 4.155 3.719 12.299 0.8309 0.9356 0.9127 10136TIP3 H186982 4.164 3.751 12.389 0.4188 2.3459 0.4703 10136TIP3 H286983 4.205 3.781 12.246 1.6640 -0.2871 0.2253 10137TIP3 OH286984 2.874 1.063 9.163 0.1838 -0.0734 0.0164 10137TIP3 H186985 2.841 1.138 9.114 0.8557 0.2178 -0.0000 10137TIP3 H286986 2.801 1.001 9.165 -0.7342 0.9941 0.9007 10138TIP3 OH286987 4.999 5.184 0.365 0.2808 0.0259 0.0082 10138TIP3 H186988 4.973 5.167 0.274 -0.0682 1.9627 -0.2928 10138TIP3 H286989 4.945 5.124 0.416 -2.0619 1.2671 -0.8630 10139TIP3 OH286990 0.821 5.297 1.323 -0.4572 -0.1885 -0.2744 10139TIP3 H186991 0.833 5.353 1.246 -2.9923 1.2464 0.2631 10139TIP3 H286992 0.875 5.337 1.391 -1.6567 1.2282 -0.1126 10140TIP3 OH286993 6.049 10.831 12.972 0.2586 -0.0688 0.0622 10140TIP3 H186994 6.031 10.880 12.892 0.5973 0.4822 0.3199 10140TIP3 H286995 6.114 10.766 12.946 1.0850 0.7281 0.0922 10141TIP3 OH286996 1.736 10.158 13.411 0.1366 0.0430 0.4338 10141TIP3 H186997 1.685 10.134 13.333 -1.1730 -0.7200 1.5008 10141TIP3 H286998 1.809 10.096 13.411 0.7683 0.7603 -0.7829 10142TIP3 OH286999 11.331 5.068 11.673 0.2694 0.2621 0.2503 10142TIP3 H187000 11.393 5.051 11.743 0.3116 -0.4954 0.0286 10142TIP3 H287001 11.245 5.054 11.713 0.1272 2.5582 0.9267 10143TIP3 OH287002 3.297 7.721 13.043 0.5773 -0.1299 -0.5921 10143TIP3 H187003 3.303 7.757 12.955 -0.8888 -0.7234 -0.9620 10143TIP3 H287004 3.261 7.633 13.031 -0.4490 0.0806 0.6442 10144TIP3 OH287005 7.955 4.078 13.218 -0.1348 0.7506 -0.1721 10144TIP3 H187006 7.930 4.010 13.155 -0.3290 -0.9745 1.6820 10144TIP3 H287007 7.884 4.079 13.281 1.3590 0.3712 1.5999 10145TIP3 OH287008 4.892 1.111 9.592 -0.6656 0.0451 -0.1960 10145TIP3 H187009 4.978 1.115 9.635 0.4480 -0.0814 -2.2452 10145TIP3 H287010 4.908 1.149 9.505 -2.5066 -0.7493 -0.9238 10146TIP3 OH287011 2.438 7.176 12.176 -0.4546 -0.2579 0.1835 10146TIP3 H187012 2.445 7.124 12.096 -0.2565 0.8946 -0.5821 10146TIP3 H287013 2.510 7.145 12.231 -1.9108 -2.5956 0.8682 10147TIP3 OH287014 3.784 3.886 1.089 0.0819 -0.0414 0.3499 10147TIP3 H187015 3.749 3.797 1.081 2.2157 -1.0694 1.5441 10147TIP3 H287016 3.873 3.873 1.122 1.2203 2.4514 -1.4549 10148TIP3 OH287017 0.284 6.668 1.278 -0.4337 -0.2856 -0.3571 10148TIP3 H187018 0.249 6.754 1.301 -0.4464 0.1225 -1.8516 10148TIP3 H287019 0.339 6.645 1.353 0.4882 1.5406 -0.4110 10149TIP3 OH287020 5.046 8.722 3.232 0.0994 -0.5489 0.1670 10149TIP3 H187021 5.042 8.662 3.157 -0.4972 -1.5055 0.9343 10149TIP3 H287022 4.996 8.799 3.205 1.7774 0.1078 -1.2471 10150TIP3 OH287023 10.935 10.785 12.246 -0.0624 -0.0987 -0.5705 10150TIP3 H187024 10.979 10.704 12.220 0.4819 -0.1750 0.5127 10150TIP3 H287025 10.844 10.759 12.261 -0.1668 -0.2452 -1.4060 10151TIP3 OH287026 2.662 5.874 11.199 -0.2350 -0.1289 0.0934 10151TIP3 H187027 2.667 5.844 11.108 0.6189 -0.9529 0.3953 10151TIP3 H287028 2.578 5.840 11.231 0.1557 -1.1592 0.0555 10152TIP3 OH287029 8.007 0.890 13.107 -0.1201 0.0312 0.6251 10152TIP3 H187030 8.077 0.867 13.167 1.2253 0.3885 -0.7550 10152TIP3 H287031 7.939 0.824 13.123 2.0877 -2.7611 -0.5916 10153TIP3 OH287032 3.547 2.409 12.583 0.4012 -0.4984 0.0682 10153TIP3 H187033 3.623 2.366 12.622 -0.5079 -1.0439 1.3049 10153TIP3 H287034 3.494 2.337 12.550 0.0019 -0.1748 0.0054 10154TIP3 OH287035 11.458 9.481 1.517 -0.3425 -0.0229 0.1581 10154TIP3 H187036 11.464 9.437 1.432 -1.3520 0.5882 -0.2396 10154TIP3 H287037 11.514 9.558 1.508 -1.4052 0.7104 -0.3975 10155TIP3 OH287038 9.251 4.800 3.324 0.2570 0.2587 0.2221 10155TIP3 H187039 9.236 4.708 3.302 0.2409 0.5580 -1.1084 10155TIP3 H287040 9.273 4.841 3.240 1.9856 1.1332 1.0668 10156TIP3 OH287041 0.517 9.654 12.197 -0.1955 0.1330 -0.2758 10156TIP3 H187042 0.447 9.719 12.187 -0.7029 -0.7146 -2.6240 10156TIP3 H287043 0.472 9.570 12.197 0.6811 -0.3443 0.1024 10157TIP3 OH287044 7.825 8.740 1.393 0.6356 -0.9817 -0.0142 10157TIP3 H187045 7.890 8.723 1.461 0.4778 0.7898 0.6181 10157TIP3 H287046 7.839 8.670 1.329 1.4527 -2.1070 1.3300 10158TIP3 OH287047 5.956 4.008 9.715 0.6467 -0.1142 0.3447 10158TIP3 H187048 5.910 4.061 9.649 1.8353 1.4734 0.7152 10158TIP3 H287049 5.965 3.922 9.675 -1.0358 0.0450 -0.4456 10159TIP3 OH287050 0.629 10.908 11.503 0.3879 -0.0858 0.2448 10159TIP3 H187051 0.658 10.884 11.591 -1.6401 -0.9990 0.7156 10159TIP3 H287052 0.707 10.897 11.449 0.9799 -2.4362 1.4181 10160TIP3 OH287053 4.016 9.395 11.660 -0.1778 0.1921 -0.0965 10160TIP3 H187054 3.971 9.311 11.650 0.1901 0.1253 -1.5494 10160TIP3 H287055 4.078 9.397 11.587 1.6716 0.5962 1.3986 10161TIP3 OH287056 6.774 9.752 9.800 0.1560 0.0298 -0.2252 10161TIP3 H187057 6.847 9.811 9.779 0.9133 -0.3168 1.3056 10161TIP3 H287058 6.782 9.680 9.737 -0.2543 1.0904 -1.5410 10162TIP3 OH287059 1.067 0.452 0.719 -0.3023 -0.3061 0.3119 10162TIP3 H187060 1.140 0.513 0.707 -1.1203 0.5330 -0.5591 10162TIP3 H287061 1.026 0.446 0.633 -2.0428 0.2724 1.0461 10163TIP3 OH287062 3.632 8.792 10.233 -0.1816 -0.2657 0.0931 10163TIP3 H187063 3.640 8.708 10.279 -1.5105 0.2192 1.2689 10163TIP3 H287064 3.551 8.830 10.266 0.7945 1.8639 0.2219 10164TIP3 OH287065 4.584 1.937 0.998 0.0601 -0.3477 0.1830 10164TIP3 H187066 4.651 1.924 1.065 0.4252 -0.8009 -0.2660 10164TIP3 H287067 4.625 1.906 0.917 0.2461 1.6923 -0.5739 10165TIP3 OH287068 2.930 5.233 8.848 0.1250 -0.1340 -0.2111 10165TIP3 H187069 2.898 5.198 8.765 0.4392 -0.9293 -0.0032 10165TIP3 H287070 2.878 5.312 8.863 1.1681 0.9471 -1.9721 10166TIP3 OH287071 1.075 6.607 10.148 0.4723 -0.5763 0.1293 10166TIP3 H187072 0.982 6.598 10.171 0.3965 -1.3205 -0.4030 10166TIP3 H287073 1.088 6.541 10.080 1.4095 -0.5160 0.2461 10167TIP3 OH287074 7.167 4.920 11.905 0.1484 -0.1017 0.4061 10167TIP3 H187075 7.251 4.965 11.912 -0.4927 1.3312 -0.5744 10167TIP3 H287076 7.128 4.927 11.992 0.6169 0.1188 0.5991 10168TIP3 OH287077 1.066 4.094 13.410 -0.0045 -0.6599 -0.1278 10168TIP3 H187078 1.113 4.145 13.344 -0.0327 -1.2931 -0.6492 10168TIP3 H287079 0.982 4.072 13.368 -0.6757 0.2218 0.6871 10169TIP3 OH287080 8.096 8.791 10.749 0.4718 -0.5844 0.2316 10169TIP3 H187081 8.120 8.775 10.657 0.5827 1.5864 -0.1603 10169TIP3 H287082 8.163 8.744 10.799 1.1571 -0.7618 -0.8052 10170TIP3 OH287083 8.040 7.112 4.169 -0.2098 0.1022 0.3076 10170TIP3 H187084 7.950 7.079 4.176 -0.5725 0.6667 -1.1636 10170TIP3 H287085 8.046 7.180 4.237 -1.7414 1.7468 -1.0812 10171TIP3 OH287086 7.264 2.024 9.041 0.1784 -0.3850 -0.2318 10171TIP3 H187087 7.299 2.044 8.955 0.5920 -1.7671 -0.3937 10171TIP3 H287088 7.244 1.931 9.039 0.7907 -0.5933 1.3726 10172TIP3 OH287089 3.222 8.137 12.556 -0.7448 0.2720 0.3058 10172TIP3 H187090 3.172 8.154 12.636 0.1094 0.8569 0.7293 10172TIP3 H287091 3.225 8.222 12.512 1.2083 0.6651 1.0811 10173TIP3 OH287092 1.996 7.189 1.912 0.5779 -0.7213 0.1050 10173TIP3 H187093 2.046 7.135 1.851 -2.3736 -1.6506 -1.6932 10173TIP3 H287094 1.955 7.126 1.971 -0.9388 -0.2988 -0.4608 10174TIP3 OH287095 6.766 9.613 13.078 0.5445 -0.1993 0.3319 10174TIP3 H187096 6.739 9.528 13.044 1.3080 0.1650 -1.2498 10174TIP3 H287097 6.746 9.608 13.172 -0.9709 -1.4935 -0.0172 10175TIP3 OH287098 0.191 1.008 3.969 0.0873 0.3629 0.5197 10175TIP3 H187099 0.208 1.008 4.063 -0.8943 -1.2475 0.7390 10175TIP3 H287100 0.254 1.071 3.933 -0.6723 2.3646 2.4252 10176TIP3 OH287101 8.255 10.748 12.096 0.4385 0.0436 0.4927 10176TIP3 H187102 8.295 10.663 12.119 0.6549 0.3661 1.3542 10176TIP3 H287103 8.260 10.799 12.177 -1.0748 0.3542 0.4030 10177TIP3 OH287104 10.861 10.243 11.968 -0.2482 0.2148 -0.2651 10177TIP3 H187105 10.787 10.208 11.918 -0.2067 0.5414 -0.5631 10177TIP3 H287106 10.910 10.295 11.904 0.1395 0.1467 -0.0245 10178TIP3 OH287107 1.580 2.810 12.189 -0.5748 -0.1810 -0.1324 10178TIP3 H187108 1.506 2.869 12.188 -0.5879 -0.1190 1.6395 10178TIP3 H287109 1.546 2.728 12.225 0.3049 0.0175 1.2182 10179TIP3 OH287110 10.065 0.394 11.127 0.6075 -0.2293 -0.6560 10179TIP3 H187111 10.142 0.437 11.088 1.8255 -1.2453 0.5424 10179TIP3 H287112 10.047 0.321 11.068 0.9687 -0.3646 -0.6030 10180TIP3 OH287113 4.073 6.528 3.391 0.5198 0.8923 -0.0341 10180TIP3 H187114 3.993 6.517 3.340 -0.7098 3.9092 0.9822 10180TIP3 H287115 4.050 6.593 3.457 3.1195 -0.0744 1.9815 10181TIP3 OH287116 6.010 7.398 9.937 0.1613 -0.2663 -0.4715 10181TIP3 H187117 6.003 7.356 10.023 -1.1842 -0.3236 -0.5930 10181TIP3 H287118 5.955 7.345 9.880 -0.3372 0.7673 -0.9762 10182TIP3 OH287119 0.047 7.283 10.681 -0.1084 -0.7121 0.5391 10182TIP3 H187120 0.054 7.337 10.602 1.0772 -0.4945 0.7726 10182TIP3 H287121 -0.040 7.302 10.716 0.1738 0.8298 0.4582 10183TIP3 OH287122 2.019 7.982 9.911 0.4305 0.2055 -1.0426 10183TIP3 H187123 1.956 7.948 9.975 2.4736 -2.0428 -0.1037 10183TIP3 H287124 1.972 7.976 9.827 -1.1765 0.1823 -0.1936 10184TIP3 OH287125 2.121 6.788 3.454 0.0733 -0.2876 -0.1786 10184TIP3 H187126 2.202 6.808 3.501 -0.7631 -1.2927 1.8207 10184TIP3 H287127 2.135 6.700 3.420 0.2534 0.0055 -0.8763 10185TIP3 OH287128 2.628 2.964 0.486 -0.4843 0.3343 0.1159 10185TIP3 H187129 2.550 2.990 0.535 0.2712 0.8612 1.0897 10185TIP3 H287130 2.614 2.872 0.465 -1.3806 0.4333 0.2409 10186TIP3 OH287131 0.931 11.583 12.781 -0.2591 -0.3626 0.4577 10186TIP3 H187132 1.026 11.580 12.774 -0.1325 1.0157 1.2349 10186TIP3 H287133 0.905 11.492 12.798 1.1328 -0.4286 2.5756 10187TIP3 OH287134 4.690 11.146 9.490 -0.3379 -0.7034 0.5122 10187TIP3 H187135 4.701 11.068 9.544 1.3360 -0.9279 -0.0866 10187TIP3 H287136 4.715 11.117 9.402 0.0443 0.4444 0.2305 10188TIP3 OH287137 11.322 9.802 12.460 0.2386 -0.3375 -0.2285 10188TIP3 H187138 11.268 9.881 12.462 0.4130 -0.2303 0.9230 10188TIP3 H287139 11.271 9.740 12.407 -0.1447 0.3599 -0.6929 10189TIP3 OH287140 9.105 5.112 13.406 0.5942 -0.2417 0.3574 10189TIP3 H187141 9.092 5.153 13.321 0.4597 -2.0185 -0.5296 10189TIP3 H287142 9.017 5.100 13.441 0.6815 1.7651 1.4645 10190TIP3 OH287143 10.272 5.485 12.590 0.1605 -0.6242 0.0370 10190TIP3 H187144 10.253 5.575 12.616 -0.1298 -0.7389 0.2204 10190TIP3 H287145 10.244 5.480 12.498 -0.2133 -0.6470 0.1520 10191TIP3 OH287146 9.644 10.726 10.536 -0.1872 -0.3300 0.2932 10191TIP3 H187147 9.717 10.720 10.598 2.1089 0.5144 -2.1221 10191TIP3 H287148 9.659 10.654 10.474 -1.2742 -0.0176 -0.3641 10192TIP3 OH287149 2.955 0.506 9.436 -0.2023 -0.3139 0.0931 10192TIP3 H187150 2.915 0.467 9.514 -0.1197 -0.9308 -0.1595 10192TIP3 H287151 2.907 0.587 9.422 -1.7614 -1.2939 -0.5214 10193TIP3 OH287152 0.246 0.354 12.557 0.1001 0.0975 -0.8020 10193TIP3 H187153 0.261 0.407 12.635 -0.6739 3.4457 -2.6879 10193TIP3 H287154 0.158 0.319 12.568 -0.3883 1.3438 -0.5079 10194TIP3 OH287155 3.455 1.841 8.862 -0.3451 0.1116 -0.2767 10194TIP3 H187156 3.368 1.864 8.896 -0.0206 1.9058 -0.5328 10194TIP3 H287157 3.468 1.901 8.788 1.6042 0.7407 0.5180 10195TIP3 OH287158 7.574 2.396 1.087 0.4163 -0.1482 -0.0010 10195TIP3 H187159 7.510 2.324 1.089 -0.8235 0.8375 -1.5693 10195TIP3 H287160 7.600 2.401 0.995 1.6293 0.4610 0.3605 10196TIP3 OH287161 0.712 6.740 8.290 -0.3164 0.4181 0.3779 10196TIP3 H187162 0.761 6.663 8.319 1.0152 1.8573 2.1917 10196TIP3 H287163 0.766 6.779 8.221 -0.3555 0.4334 0.3559 10197TIP3 OH287164 0.604 2.478 10.300 0.1898 -0.0457 -0.3216 10197TIP3 H187165 0.540 2.408 10.314 1.8446 -1.2920 1.7051 10197TIP3 H287166 0.653 2.451 10.222 0.7412 -1.1580 0.3769 10198TIP3 OH287167 7.505 6.831 0.050 -0.1328 0.2918 0.5443 10198TIP3 H187168 7.561 6.840 -0.027 -1.4605 0.1803 -0.4694 10198TIP3 H287169 7.473 6.741 0.047 0.5088 0.0016 1.7494 10199TIP3 OH287170 2.854 7.554 11.701 0.1586 0.2613 0.7029 10199TIP3 H187171 2.797 7.501 11.756 -1.8234 -0.0959 -1.4918 10199TIP3 H287172 2.819 7.643 11.709 -1.1873 -0.0432 -1.0511 10200TIP3 OH287173 10.246 6.996 9.384 0.1641 0.2310 -0.4231 10200TIP3 H187174 10.266 7.038 9.300 1.1267 0.1345 -0.2508 10200TIP3 H287175 10.294 6.914 9.381 -0.4209 -0.1273 -0.0882 10201TIP3 OH287176 5.761 11.353 1.123 0.4073 0.1459 0.3373 10201TIP3 H187177 5.849 11.381 1.100 -0.3069 0.1589 -2.7556 10201TIP3 H287178 5.710 11.433 1.126 0.3936 0.1092 1.8442 10202TIP3 OH287179 4.554 2.630 9.673 -0.0074 0.1093 0.6096 10202TIP3 H187180 4.512 2.594 9.751 0.5146 -1.9907 -0.0140 10202TIP3 H287181 4.482 2.663 9.620 -0.4973 0.2231 1.3313 10203TIP3 OH287182 9.726 8.090 9.914 0.2485 0.2222 -0.1115 10203TIP3 H187183 9.741 8.166 9.970 -0.0690 0.2424 -0.0481 10203TIP3 H287184 9.726 8.015 9.974 3.1029 -0.1706 -0.4544 10204TIP3 OH287185 7.953 10.274 0.402 -0.3157 0.2436 -0.2600 10204TIP3 H187186 7.983 10.193 0.442 0.9665 0.6936 -0.2863 10204TIP3 H287187 7.943 10.336 0.475 1.1629 0.7976 -0.4966 10205TIP3 OH287188 2.725 6.898 10.305 -0.0317 -0.1935 -0.0187 10205TIP3 H187189 2.697 6.891 10.396 2.2749 0.0093 0.7587 10205TIP3 H287190 2.795 6.963 10.306 0.3948 -0.5684 -1.8531 10206TIP3 OH287191 7.866 5.861 12.307 0.3851 0.3765 -0.4317 10206TIP3 H187192 7.908 5.793 12.360 -0.3721 -0.1090 -0.4308 10206TIP3 H287193 7.785 5.882 12.354 0.1941 0.6624 -0.8738 10207TIP3 OH287194 5.220 0.233 0.208 -0.3985 -0.1981 -0.2317 10207TIP3 H187195 5.189 0.243 0.118 2.1349 0.7410 -1.0853 10207TIP3 H287196 5.143 0.251 0.262 -2.0216 -0.8980 -2.1617 10208TIP3 OH287197 4.532 4.828 0.279 0.1578 -0.3384 0.2258 10208TIP3 H187198 4.576 4.880 0.346 -0.3984 0.7015 -0.1898 10208TIP3 H287199 4.440 4.856 0.284 0.1339 -0.1299 -1.0665 10209TIP3 OH287200 3.762 9.661 11.426 -0.8852 -0.1558 0.3300 10209TIP3 H187201 3.767 9.692 11.336 1.7498 0.2388 0.5188 10209TIP3 H287202 3.738 9.739 11.477 2.5895 1.0271 0.4381 10210TIP3 OH287203 9.017 1.343 12.885 -0.3819 -0.1916 0.2478 10210TIP3 H187204 9.031 1.357 12.979 -0.6940 0.3625 0.2172 10210TIP3 H287205 8.927 1.311 12.879 0.1342 -1.7008 0.2636 10211TIP3 OH287206 1.836 9.018 0.900 -0.0736 1.0343 0.4580 10211TIP3 H187207 1.769 8.962 0.938 -0.6320 2.3885 1.5148 10211TIP3 H287208 1.832 9.000 0.806 -1.0440 0.1938 0.6481 10212TIP3 OH287209 11.405 5.867 11.885 -0.0167 -0.3684 -0.6567 10212TIP3 H187210 11.402 5.856 11.790 0.5724 -0.9534 -0.6142 10212TIP3 H287211 11.323 5.911 11.907 1.1069 2.6356 -1.8176 10213TIP3 OH287212 8.527 4.963 13.081 0.5625 0.7643 0.4490 10213TIP3 H187213 8.528 4.873 13.112 -0.9754 0.7382 0.5214 10213TIP3 H287214 8.456 4.965 13.017 1.3214 1.6708 -0.4021 10214TIP3 OH287215 6.769 2.413 11.611 -0.1189 0.7343 -0.3584 10214TIP3 H187216 6.724 2.493 11.582 1.0025 0.8282 -1.9227 10214TIP3 H287217 6.861 2.438 11.616 0.1210 -0.2135 0.0966 10215TIP3 OH287218 2.653 4.358 12.112 0.1879 0.0115 -0.3148 10215TIP3 H187219 2.594 4.432 12.127 1.5749 1.1500 -0.1650 10215TIP3 H287220 2.719 4.393 12.051 1.0463 -1.0078 -0.0022 10216TIP3 OH287221 11.411 1.618 2.578 0.6115 -0.7377 -0.1191 10216TIP3 H187222 11.340 1.619 2.514 0.3118 -0.9273 0.2072 10216TIP3 H287223 11.471 1.687 2.548 0.1701 -0.4048 -0.2600 10217TIP3 OH287224 2.632 5.152 0.177 0.2966 0.0224 0.1516 10217TIP3 H187225 2.549 5.105 0.177 -0.5112 1.3744 -0.3400 10217TIP3 H287226 2.652 5.168 0.085 1.3093 -0.5879 0.2409 10218TIP3 OH287227 3.307 6.942 8.625 -0.0784 1.2390 0.0915 10218TIP3 H187228 3.344 6.854 8.620 0.5857 1.5387 -0.3403 10218TIP3 H287229 3.359 6.994 8.564 -1.0623 1.7304 -0.3448 10219TIP3 OH287230 5.710 4.475 1.977 -0.5014 -0.1327 -0.3357 10219TIP3 H187231 5.658 4.431 2.044 -0.2974 1.3374 0.8452 10219TIP3 H287232 5.748 4.551 2.022 2.6653 -1.0888 -1.1100 10220TIP3 OH287233 9.158 10.379 10.351 0.1168 -0.3202 -0.0302 10220TIP3 H187234 9.184 10.379 10.443 -0.0037 -0.3726 0.0040 10220TIP3 H287235 9.065 10.357 10.352 0.0232 0.0538 -0.1381 10221TIP3 OH287236 7.059 1.159 9.903 0.2373 -0.6641 -0.4648 10221TIP3 H187237 7.091 1.161 9.813 0.5528 0.7264 -0.3452 10221TIP3 H287238 7.139 1.155 9.956 0.1962 0.9930 -0.2108 10222TIP3 OH287239 3.096 1.086 12.456 -0.6369 0.5954 -0.3954 10222TIP3 H187240 3.038 1.017 12.488 0.7031 0.2022 1.2946 10222TIP3 H287241 3.037 1.156 12.429 -1.9643 -0.5737 -0.6793 10223TIP3 OH287242 3.600 8.284 0.374 0.7481 0.0040 0.5539 10223TIP3 H187243 3.653 8.331 0.438 0.6473 -1.1879 1.5583 10223TIP3 H287244 3.580 8.201 0.416 -2.6047 0.6780 0.5765 10224TIP3 OH287245 4.485 5.895 0.301 -0.7093 1.2788 0.5645 10224TIP3 H187246 4.470 5.863 0.390 -0.1593 -0.0351 0.2012 10224TIP3 H287247 4.543 5.971 0.312 1.7100 -0.5361 1.1971 10225TIP3 OH287248 2.241 0.097 0.592 -0.2516 0.0639 0.6222 10225TIP3 H187249 2.146 0.109 0.596 -0.3228 0.1585 -0.7296 10225TIP3 H287250 2.252 0.024 0.530 0.5240 -0.6651 1.5961 10226TIP3 OH287251 10.111 11.404 9.605 0.1012 -0.2260 -0.1156 10226TIP3 H187252 10.119 11.339 9.675 0.7100 0.5009 0.5076 10226TIP3 H287253 10.017 11.420 9.597 -0.2247 -2.4017 -1.4495 10227TIP3 OH287254 1.024 11.289 9.361 -0.1026 0.0948 0.2139 10227TIP3 H187255 0.960 11.274 9.431 0.9089 3.2831 2.0209 10227TIP3 H287256 0.972 11.323 9.288 -0.8770 -0.8345 0.3200 10228TIP3 OH287257 1.806 4.976 0.444 -0.2457 0.2262 0.5645 10228TIP3 H187258 1.885 4.945 0.489 -0.8781 1.0870 2.3596 10228TIP3 H287259 1.748 5.005 0.515 -2.3373 -0.7126 -0.6675 10229TIP3 OH287260 3.441 8.521 1.686 0.0114 -0.1093 0.2032 10229TIP3 H187261 3.375 8.579 1.648 1.4226 2.7619 1.7275 10229TIP3 H287262 3.513 8.523 1.624 -0.3020 -1.1165 -0.2138 10230TIP3 OH287263 2.164 1.327 10.475 -0.6554 -0.2755 -0.2714 10230TIP3 H187264 2.144 1.398 10.537 1.0186 1.2860 -1.4229 10230TIP3 H287265 2.259 1.315 10.482 -0.9098 -2.5687 0.0024 10231TIP3 OH287266 4.787 3.805 9.061 0.6989 -0.2603 -0.1626 10231TIP3 H187267 4.768 3.884 9.111 -3.9344 -0.3557 -1.3529 10231TIP3 H287268 4.778 3.832 8.969 -2.0172 -2.1763 -0.5915 10232TIP3 OH287269 3.920 3.180 12.580 0.2714 0.7143 0.6206 10232TIP3 H187270 3.918 3.226 12.664 1.0831 0.8444 0.5770 10232TIP3 H287271 3.866 3.234 12.521 2.3022 2.3973 0.1970 10233TIP3 OH287272 7.276 2.163 12.617 0.2985 -0.1850 -0.2896 10233TIP3 H187273 7.180 2.163 12.612 0.3822 -0.1632 -2.6401 10233TIP3 H287274 7.297 2.084 12.666 -0.8919 -0.9364 -0.9517 10234TIP3 OH287275 9.599 11.394 12.219 -0.1808 0.1021 -0.1279 10234TIP3 H187276 9.639 11.416 12.303 -0.9171 1.3664 -0.0928 10234TIP3 H287277 9.668 11.409 12.154 0.3696 -0.8190 0.2194 10235TIP3 OH287278 6.582 5.259 2.486 -0.6732 -0.6911 -0.2548 10235TIP3 H187279 6.541 5.176 2.508 0.0318 -0.6467 1.4026 10235TIP3 H287280 6.554 5.319 2.556 -0.9902 0.4148 -1.2930 10236TIP3 OH287281 8.687 4.698 0.454 0.4904 0.0356 0.5034 10236TIP3 H187282 8.732 4.687 0.537 0.1144 -0.6914 0.6236 10236TIP3 H287283 8.666 4.609 0.426 -0.5343 0.3375 0.2660 10237TIP3 OH287284 2.426 7.826 2.264 -0.4953 -0.1544 0.1429 10237TIP3 H187285 2.335 7.796 2.269 -0.9716 0.8249 -1.7304 10237TIP3 H287286 2.457 7.795 2.179 0.6039 0.3624 0.3426 10238TIP3 OH287287 7.602 10.499 12.798 -0.7080 0.0026 0.1495 10238TIP3 H187288 7.683 10.490 12.850 -0.5635 1.0082 0.1249 10238TIP3 H287289 7.622 10.569 12.735 -1.2624 -0.4429 -0.5302 10239TIP3 OH287290 1.122 3.422 10.882 0.4401 1.0020 -0.0872 10239TIP3 H187291 1.208 3.393 10.913 0.1186 -0.2662 -0.3276 10239TIP3 H287292 1.105 3.370 10.803 -1.0056 0.4219 0.5608 10240TIP3 OH287293 2.648 5.840 9.776 -0.3836 0.7278 -0.3870 10240TIP3 H187294 2.709 5.876 9.840 -1.1704 -0.7560 1.2966 10240TIP3 H287295 2.674 5.880 9.693 1.7371 1.4673 0.5532 10241TIP3 OH287296 2.512 10.948 9.263 -0.1772 0.7716 -0.5982 10241TIP3 H187297 2.551 10.867 9.229 2.2256 2.1800 -1.4306 10241TIP3 H287298 2.575 11.016 9.241 -0.2457 2.3835 3.4017 10242TIP3 OH287299 8.652 9.685 3.309 0.2857 0.4896 0.3777 10242TIP3 H187300 8.660 9.752 3.242 0.7592 0.9120 0.8427 10242TIP3 H287301 8.659 9.602 3.261 0.0692 0.7746 -0.1523 10243TIP3 OH287302 11.369 4.758 12.277 0.0275 -0.1581 0.2425 10243TIP3 H187303 11.448 4.787 12.231 -0.0879 -1.4475 -0.8225 10243TIP3 H287304 11.299 4.812 12.241 0.3635 0.8501 1.0470 10244TIP3 OH287305 1.004 4.727 12.211 -0.5930 0.3094 0.3926 10244TIP3 H187306 0.992 4.667 12.137 -0.1082 -0.5296 0.9844 10244TIP3 H287307 1.038 4.807 12.171 -2.2098 0.5857 -0.5422 10245TIP3 OH287308 3.365 5.832 10.582 -0.4973 -0.3812 -0.3044 10245TIP3 H187309 3.331 5.911 10.541 0.3765 -0.3625 -1.0176 10245TIP3 H287310 3.345 5.842 10.675 -3.9091 -1.1105 -0.8111 10246TIP3 OH287311 4.544 5.295 11.168 0.7278 -0.0535 -0.1714 10246TIP3 H187312 4.561 5.389 11.171 0.3800 -0.0084 0.5530 10246TIP3 H287313 4.456 5.285 11.205 0.4427 -0.5902 -0.9657 10247TIP3 OH287314 0.598 7.118 13.567 -0.0707 -0.5493 -0.5072 10247TIP3 H187315 0.676 7.079 13.608 0.8941 0.8930 -0.8999 10247TIP3 H287316 0.573 7.189 13.627 -0.1676 -0.0424 -1.1416 10248TIP3 OH287317 0.390 0.606 10.920 -0.1794 -0.0987 -0.1966 10248TIP3 H187318 0.366 0.619 11.012 2.1570 -0.7385 0.5721 10248TIP3 H287319 0.405 0.694 10.886 -3.3043 0.3435 -0.7256 10249TIP3 OH287320 1.198 8.773 9.349 0.2256 0.0260 -0.1256 10249TIP3 H187321 1.186 8.782 9.254 0.2372 0.7697 -0.0665 10249TIP3 H287322 1.152 8.692 9.372 1.2099 -0.7962 -0.9353 10250TIP3 OH287323 6.931 3.136 9.406 0.4978 0.4965 -0.1125 10250TIP3 H187324 6.998 3.187 9.361 -0.0306 0.6641 -0.7222 10250TIP3 H287325 6.928 3.173 9.494 -0.5387 2.1883 -0.8061 10251TIP3 OH287326 2.568 10.080 11.410 -0.2888 -0.1953 -0.2717 10251TIP3 H187327 2.559 10.000 11.359 0.1783 -0.3728 -0.0815 10251TIP3 H287328 2.649 10.120 11.379 -2.1476 1.9706 -2.7872 10252TIP3 OH287329 3.488 5.223 10.055 0.2816 0.8166 -0.5513 10252TIP3 H187330 3.538 5.304 10.061 -0.1852 1.0167 1.0109 10252TIP3 H287331 3.552 5.157 10.026 0.3476 1.9687 -3.3220 10253TIP3 OH287332 7.964 3.197 11.113 0.0517 -0.0821 -0.0734 10253TIP3 H187333 8.024 3.123 11.102 -2.1200 -1.8920 -0.4244 10253TIP3 H287334 7.943 3.225 11.024 -0.4323 -0.1614 0.0129 10254TIP3 OH287335 6.115 10.539 13.347 0.3690 0.6652 0.3556 10254TIP3 H187336 6.046 10.480 13.377 -0.0856 0.8650 -0.2794 10254TIP3 H287337 6.081 10.576 13.265 0.1049 2.7757 1.3739 10255TIP3 OH287338 8.437 5.918 0.747 -0.3021 0.3042 0.2545 10255TIP3 H187339 8.438 6.009 0.718 0.1021 0.2981 0.2412 10255TIP3 H287340 8.427 5.867 0.667 -0.6145 0.3368 0.2701 10256TIP3 OH287341 0.101 0.457 1.374 0.1094 -0.2463 0.5584 10256TIP3 H187342 0.097 0.539 1.422 0.5311 0.2234 -0.1843 10256TIP3 H287343 0.012 0.442 1.343 -0.4896 -1.2799 2.6255 10257TIP3 OH287344 10.484 5.721 12.622 0.7719 0.2363 -0.3828 10257TIP3 H187345 10.421 5.748 12.689 -0.9832 -1.9917 -1.0462 10257TIP3 H287346 10.567 5.714 12.669 -0.2420 -0.4639 1.4029 10258TIP3 OH287347 2.360 3.889 0.758 -0.4623 0.3135 -0.0004 10258TIP3 H187348 2.438 3.943 0.775 -0.0269 -0.4187 0.3757 10258TIP3 H287349 2.287 3.943 0.790 0.2414 -0.7947 4.1346 10259TIP3 OH287350 4.515 2.256 10.033 -0.2312 -0.5988 0.1919 10259TIP3 H187351 4.524 2.350 10.046 -0.2593 -0.6831 0.8596 10259TIP3 H287352 4.582 2.234 9.968 -0.8471 0.0251 -0.6704 10260TIP3 OH287353 9.307 3.930 11.912 -0.2049 0.1058 0.4004 10260TIP3 H187354 9.232 3.987 11.931 -0.4205 -0.3081 0.8202 10260TIP3 H287355 9.352 3.973 11.839 -0.0066 1.1383 1.1104 10261TIP3 OH287356 3.057 1.961 11.679 0.0819 0.5920 0.3775 10261TIP3 H187357 3.094 1.872 11.677 1.1375 0.9980 0.9103 10261TIP3 H287358 3.116 2.013 11.625 -1.7259 0.5869 -1.7455 10262TIP3 OH287359 1.374 2.186 11.476 -0.4717 0.4198 -0.1584 10262TIP3 H187360 1.338 2.196 11.388 -1.2251 -1.6866 -0.1422 10262TIP3 H287361 1.301 2.205 11.534 -0.5275 -0.1435 -0.0404 10263TIP3 OH287362 7.455 10.836 12.495 0.6052 0.1803 -0.5922 10263TIP3 H187363 7.430 10.843 12.403 1.2251 -1.9558 -0.9763 10263TIP3 H287364 7.482 10.925 12.519 -1.3642 1.1966 -1.8994 10264TIP3 OH287365 6.918 5.971 2.309 -0.1407 0.3404 0.0511 10264TIP3 H187366 6.892 5.888 2.348 -0.5732 0.3444 -0.2223 10264TIP3 H287367 6.932 6.030 2.383 0.3838 -0.0330 0.2568 10265TIP3 OH287368 7.924 2.746 0.185 -0.2075 -0.3510 0.1085 10265TIP3 H187369 8.015 2.776 0.184 0.4487 -2.0867 -2.4072 10265TIP3 H287370 7.887 2.779 0.103 -1.2118 -1.3946 0.1108 10266TIP3 OH287371 4.404 3.460 10.178 0.6075 -0.2839 -0.3127 10266TIP3 H187372 4.340 3.432 10.244 0.1491 -0.0771 -0.6640 10266TIP3 H287373 4.415 3.384 10.122 0.3530 -0.1888 -0.4948 10267TIP3 OH287374 8.563 4.631 5.379 0.4026 -0.0428 0.3244 10267TIP3 H187375 8.488 4.609 5.325 1.2459 -0.8090 -0.5700 10267TIP3 H287376 8.529 4.629 5.469 -0.7535 0.1756 -0.0884 10268TIP3 OH287377 2.018 11.064 9.480 0.6212 0.0010 0.3577 10268TIP3 H187378 1.964 11.133 9.441 0.0318 -1.1687 -0.9628 10268TIP3 H287379 2.076 11.035 9.410 1.2148 -0.5023 1.0391 10269TIP3 OH287380 0.413 5.644 0.226 -0.0349 0.3116 -0.1090 10269TIP3 H187381 0.422 5.703 0.301 1.0622 -0.1899 0.1679 10269TIP3 H287382 0.322 5.614 0.231 0.2906 -0.4788 1.6074 10270TIP3 OH287383 6.163 2.104 9.728 -0.9179 -0.0086 -0.0616 10270TIP3 H187384 6.171 2.188 9.772 -2.4279 -0.3175 0.8992 10270TIP3 H287385 6.126 2.124 9.642 0.7605 0.4758 -0.7003 10271TIP3 OH287386 1.783 3.200 13.330 0.2436 -1.0234 0.1265 10271TIP3 H187387 1.802 3.289 13.300 -0.1529 -0.9361 0.1293 10271TIP3 H287388 1.865 3.153 13.317 0.4160 -0.6936 -0.0080 10272TIP3 OH287389 1.302 7.560 8.974 -0.2268 -0.3165 0.1144 10272TIP3 H187390 1.359 7.622 8.928 2.6497 -1.9938 1.1594 10272TIP3 H287391 1.230 7.614 9.007 1.2966 2.1843 -0.3573 10273TIP3 OH287392 5.726 1.505 12.773 -0.5006 0.0606 -0.2534 10273TIP3 H187393 5.707 1.595 12.802 1.8222 0.5583 -0.0874 10273TIP3 H287394 5.753 1.460 12.853 -1.3065 -0.7162 -0.4049 10274TIP3 OH287395 6.545 7.273 10.909 -0.0048 -0.1367 0.0833 10274TIP3 H187396 6.542 7.192 10.858 -1.5330 0.4777 -0.8521 10274TIP3 H287397 6.560 7.243 10.999 -0.4729 -1.4479 -0.2469 10275TIP3 OH287398 9.109 6.542 1.742 0.0429 -0.1720 -0.0984 10275TIP3 H187399 9.102 6.457 1.786 -0.6152 0.7594 1.6918 10275TIP3 H287400 9.177 6.588 1.791 1.4791 -0.1625 -1.9997 10276TIP3 OH287401 6.414 3.629 0.338 -0.3405 -0.2364 -0.2231 10276TIP3 H187402 6.416 3.707 0.282 3.4017 0.0743 0.0513 10276TIP3 H287403 6.367 3.658 0.416 -0.3355 1.3136 -0.7482 10277TIP3 OH287404 8.289 9.086 -0.004 -0.4899 -0.2335 -0.2425 10277TIP3 H187405 8.194 9.086 -0.008 -0.4787 0.3608 -0.5108 10277TIP3 H287406 8.310 9.144 0.069 -0.3805 -2.0566 1.2620 10278TIP3 OH287407 3.406 10.380 0.965 -0.3190 -0.1194 -0.2328 10278TIP3 H187408 3.376 10.308 0.909 0.4078 -0.2559 -0.4622 10278TIP3 H287409 3.457 10.337 1.034 1.0169 0.2440 -0.9720 10279TIP3 OH287410 11.404 4.641 0.987 0.5819 0.6198 0.5087 10279TIP3 H187411 11.369 4.623 0.900 -0.8789 1.1070 0.9748 10279TIP3 H287412 11.454 4.722 0.977 0.0544 0.9124 0.2134 10280TIP3 OH287413 3.923 5.064 1.246 0.3312 0.2975 0.0414 10280TIP3 H187414 3.923 4.974 1.277 1.6827 -0.3065 -1.5207 10280TIP3 H287415 3.853 5.107 1.294 -0.1212 -1.5024 1.0593 10281TIP3 OH287416 1.354 1.652 1.346 -0.0985 -0.0161 0.2492 10281TIP3 H187417 1.337 1.675 1.254 2.6424 -1.3411 -0.7121 10281TIP3 H287418 1.269 1.622 1.379 -1.1816 0.4960 -1.8374 10282TIP3 OH287419 9.351 4.131 13.355 -0.0386 0.5657 -0.0210 10282TIP3 H187420 9.394 4.062 13.406 -1.7488 -0.1450 0.5000 10282TIP3 H287421 9.346 4.206 13.414 0.2458 0.5813 -0.0124 10283TIP3 OH287422 6.551 7.601 4.622 -0.2121 -0.3005 -0.1066 10283TIP3 H187423 6.493 7.676 4.604 -0.3269 -0.0844 1.1109 10283TIP3 H287424 6.516 7.561 4.701 0.5952 -0.8973 -0.0329 10284TIP3 OH287425 5.590 2.046 11.276 0.0797 0.3644 0.0503 10284TIP3 H187426 5.608 1.958 11.309 1.1520 0.4032 -0.4090 10284TIP3 H287427 5.624 2.105 11.344 1.4868 0.4337 -0.6824 10285TIP3 OH287428 0.169 1.487 11.378 -0.4965 -0.3261 0.4336 10285TIP3 H187429 0.193 1.575 11.405 1.4261 -0.9967 1.0841 10285TIP3 H287430 0.154 1.440 11.461 0.4254 -1.0982 0.1709 10286TIP3 OH287431 6.854 3.783 9.254 0.3926 -0.2053 0.3934 10286TIP3 H187432 6.908 3.792 9.176 1.3438 0.9404 1.1474 10286TIP3 H287433 6.767 3.759 9.221 1.1575 -1.2841 -0.8889 10287TIP3 OH287434 1.026 4.019 12.814 0.3445 -0.0010 0.5635 10287TIP3 H187435 1.050 4.110 12.835 1.1030 0.3628 -1.6681 10287TIP3 H287436 0.933 4.024 12.794 0.6926 0.6256 -1.0507 10288TIP3 OH287437 10.277 9.842 4.108 0.3339 0.4061 -0.1908 10288TIP3 H187438 10.242 9.795 4.183 0.6070 0.1075 -0.2475 10288TIP3 H287439 10.363 9.802 4.092 0.3992 0.6550 -0.4865 10289TIP3 OH287440 10.473 1.737 3.190 0.4741 -1.0811 0.4028 10289TIP3 H187441 10.416 1.663 3.207 1.3457 -2.4519 -2.1193 10289TIP3 H287442 10.423 1.792 3.129 1.5958 -2.0698 -1.4745 10290TIP3 OH287443 0.090 2.915 12.323 0.2377 0.0395 -0.5437 10290TIP3 H187444 0.150 2.854 12.367 -1.7342 -1.8084 -0.2245 10290TIP3 H287445 0.107 2.902 12.229 0.7250 -0.0421 -0.4461 10291TIP3 OH287446 7.161 2.544 1.076 -0.3414 -0.8059 0.0844 10291TIP3 H187447 7.152 2.620 1.133 2.3889 -0.6174 0.3929 10291TIP3 H287448 7.196 2.475 1.132 1.2034 -0.9821 -0.9987 10292TIP3 OH287449 8.591 8.094 10.668 0.1234 -0.5310 -0.1665 10292TIP3 H187450 8.565 8.184 10.687 0.7747 -0.1735 -0.9054 10292TIP3 H287451 8.517 8.058 10.619 -0.1169 -0.3880 0.0852 10293TIP3 OH287452 4.548 3.129 3.300 -0.4689 -0.3819 0.1228 10293TIP3 H187453 4.546 3.098 3.209 1.2702 -0.1645 -0.0344 10293TIP3 H287454 4.634 3.102 3.332 -0.7513 0.2379 1.4597 10294TIP3 OH287455 6.393 0.147 2.497 0.0763 0.1593 0.0139 10294TIP3 H187456 6.477 0.104 2.481 1.3977 2.2018 0.9566 10294TIP3 H287457 6.343 0.083 2.547 0.6692 -1.4702 -1.3801 10295TIP3 OH287458 2.040 4.120 8.908 0.4348 -0.2565 0.2500 10295TIP3 H187459 2.012 4.212 8.903 3.1805 0.6929 0.5823 10295TIP3 H287460 1.959 4.070 8.897 -1.4731 2.1826 1.9438 10296TIP3 OH287461 5.247 4.555 4.443 -0.4959 0.0937 0.1715 10296TIP3 H187462 5.197 4.627 4.483 2.3441 1.3893 1.7055 10296TIP3 H287463 5.285 4.508 4.518 -1.1035 -2.1411 -0.8703 10297TIP3 OH287464 3.995 9.718 10.517 0.0662 0.1206 -0.1365 10297TIP3 H187465 4.059 9.647 10.512 -0.1034 -0.0332 -0.1108 10297TIP3 H287466 3.953 9.719 10.431 -0.7766 -0.5998 0.2477 10298TIP3 OH287467 4.469 8.759 2.185 0.8189 0.5081 -0.0027 10298TIP3 H187468 4.382 8.728 2.209 0.7840 1.6062 1.4361 10298TIP3 H287469 4.453 8.834 2.128 0.7761 1.3064 1.0325 10299TIP3 OH287470 5.492 5.737 4.294 0.1749 -0.0752 0.2169 10299TIP3 H187471 5.413 5.741 4.348 -2.0488 1.6294 -2.8687 10299TIP3 H287472 5.528 5.650 4.311 -2.9194 -1.3388 1.0777 10300TIP3 OH287473 11.099 2.362 9.842 -0.6495 0.0359 0.0453 10300TIP3 H187474 11.067 2.377 9.753 -0.6143 -0.0430 0.0199 10300TIP3 H287475 11.138 2.446 9.867 -2.4567 0.7218 0.7493 10301TIP3 OH287476 3.294 3.522 10.430 0.0256 -0.0330 0.8733 10301TIP3 H187477 3.303 3.608 10.388 0.0960 -0.6722 -0.4939 10301TIP3 H287478 3.216 3.530 10.485 -0.2405 0.7681 0.3952 10302TIP3 OH287479 6.406 4.338 12.266 -0.1555 0.1773 -0.0983 10302TIP3 H187480 6.485 4.360 12.218 1.5899 -1.5513 1.7788 10302TIP3 H287481 6.389 4.247 12.244 -0.3776 -0.0884 1.0868 10303TIP3 OH287482 1.425 2.548 9.205 -0.1296 0.3435 -0.1054 10303TIP3 H187483 1.379 2.512 9.281 0.1388 1.2140 0.4936 10303TIP3 H287484 1.474 2.475 9.169 0.5019 0.1223 1.1506 10304TIP3 OH287485 5.053 8.148 9.496 -0.1576 -0.4807 -0.0646 10304TIP3 H187486 5.019 8.181 9.579 3.0911 2.9765 0.1664 10304TIP3 H287487 4.986 8.170 9.432 -0.1891 2.5524 0.8638 10305TIP3 OH287488 0.409 5.497 12.514 0.1824 -0.0795 0.6832 10305TIP3 H187489 0.431 5.567 12.453 1.0887 0.1556 1.2612 10305TIP3 H287490 0.327 5.525 12.555 -1.1414 -0.8374 -1.3019 10306TIP3 OH287491 11.170 7.879 9.747 0.7884 0.1675 0.3262 10306TIP3 H187492 11.113 7.835 9.683 1.0156 -0.5670 0.6139 10306TIP3 H287493 11.231 7.930 9.693 1.8380 -1.4954 -0.1413 10307TIP3 OH287494 8.655 4.970 11.656 -0.1123 -0.0856 -0.3134 10307TIP3 H187495 8.718 4.925 11.599 -0.0954 0.3787 -0.6707 10307TIP3 H287496 8.585 4.997 11.597 -1.5082 -2.0634 0.3366 10308TIP3 OH287497 1.970 11.307 2.036 0.1931 -0.2151 0.4446 10308TIP3 H187498 1.949 11.214 2.030 -1.6236 0.0226 2.1577 10308TIP3 H287499 1.920 11.348 1.965 -1.6205 -0.2123 1.6637 10309TIP3 OH287500 10.969 5.098 10.531 -0.2490 0.4809 0.0071 10309TIP3 H187501 11.000 5.069 10.446 -1.1311 1.8280 -0.8190 10309TIP3 H287502 10.873 5.091 10.525 -0.2830 -0.2865 1.2247 10310TIP3 OH287503 1.577 9.979 0.656 -0.1534 -0.0006 0.3068 10310TIP3 H187504 1.520 10.045 0.695 -0.1951 0.1646 -0.0322 10310TIP3 H287505 1.529 9.947 0.580 1.8311 3.0605 -2.5154 10311TIP3 OH287506 1.368 8.121 0.406 0.3384 -0.7594 -0.4156 10311TIP3 H187507 1.423 8.157 0.336 -1.7140 -0.4430 -1.9761 10311TIP3 H287508 1.375 8.183 0.478 0.1408 0.5834 -1.5113 10312TIP3 OH287509 4.813 2.116 2.636 -0.2464 -0.2136 0.1105 10312TIP3 H187510 4.725 2.081 2.648 -0.4022 0.2759 0.4200 10312TIP3 H287511 4.800 2.206 2.607 0.1411 0.1422 0.9879 10313TIP3 OH287512 3.257 0.706 13.245 0.2491 -0.5375 -0.4446 10313TIP3 H187513 3.303 0.714 13.161 0.5994 3.1105 -0.0632 10313TIP3 H287514 3.317 0.656 13.301 1.4140 -0.3287 -1.4593 10314TIP3 OH287515 3.814 6.584 2.783 -0.1556 -0.0713 -0.4229 10314TIP3 H187516 3.854 6.578 2.870 1.7800 0.5962 -1.1984 10314TIP3 H287517 3.764 6.665 2.785 -1.1432 -0.6828 0.4385 10315TIP3 OH287518 8.376 5.268 10.218 -0.1560 0.8003 0.1915 10315TIP3 H187519 8.352 5.188 10.265 -2.1782 1.4315 0.3424 10315TIP3 H287520 8.433 5.315 10.278 -1.4029 0.8452 1.3799 10316TIP3 OH287521 0.211 6.728 10.030 0.4637 0.5821 0.0298 10316TIP3 H187522 0.255 6.767 10.105 2.4630 1.1674 -1.3779 10316TIP3 H287523 0.171 6.648 10.065 2.2841 0.2534 1.5013 10317TIP3 OH287524 5.875 11.333 2.191 -0.3216 0.5544 -0.1721 10317TIP3 H187525 5.861 11.264 2.127 -0.5937 -0.3349 0.8151 10317TIP3 H287526 5.876 11.414 2.140 -2.2691 0.0482 -1.1168 10318TIP3 OH287527 6.467 3.074 9.513 -0.1086 0.4133 -0.2147 10318TIP3 H187528 6.380 3.115 9.507 -0.2625 0.3704 1.3196 10318TIP3 H287529 6.528 3.146 9.499 -0.3734 0.5180 -0.9009 10319TIP3 OH287530 2.005 4.664 10.521 0.3283 0.9000 0.2711 10319TIP3 H187531 2.100 4.668 10.510 0.3310 1.5942 0.5336 10319TIP3 H287532 1.991 4.585 10.575 0.7906 1.0339 0.5943 10320TIP3 OH287533 6.709 6.486 10.547 -0.2843 0.1097 -0.3856 10320TIP3 H187534 6.678 6.410 10.596 0.7847 0.7048 1.2806 10320TIP3 H287535 6.804 6.477 10.547 -0.2186 0.5910 -1.6466 10321TIP3 OH287536 6.626 0.754 13.240 -0.0110 -0.0553 -0.6049 10321TIP3 H187537 6.710 0.711 13.228 0.6482 0.8159 0.6119 10321TIP3 H287538 6.615 0.759 13.335 -1.1639 0.3532 -0.7391 10322TIP3 OH287539 7.106 3.049 9.951 0.0821 0.0275 -0.0616 10322TIP3 H187540 7.090 2.965 9.909 -0.3050 0.3536 -0.5880 10322TIP3 H287541 7.200 3.050 9.969 0.3986 0.1477 -1.5604 10323TIP3 OH287542 8.430 3.917 11.311 0.4654 0.6972 0.1939 10323TIP3 H187543 8.342 3.946 11.288 -0.2653 0.8180 2.8146 10323TIP3 H287544 8.451 3.850 11.247 -1.4057 0.8792 -0.6769 10324TIP3 OH287545 6.754 1.786 2.226 -0.1908 -0.4026 0.0484 10324TIP3 H187546 6.663 1.816 2.228 0.0846 0.5088 -0.2417 10324TIP3 H287547 6.804 1.858 2.265 0.6777 0.2230 -2.0275 10325TIP3 OH287548 8.676 1.258 0.036 -0.2072 -0.1378 0.2888 10325TIP3 H187549 8.603 1.241 0.096 -1.0432 0.4191 -0.5557 10325TIP3 H287550 8.745 1.295 0.092 -0.2308 -1.4634 1.2521 10326TIP3 OH287551 9.959 4.236 11.507 -0.2404 0.5038 -0.0287 10326TIP3 H187552 10.039 4.288 11.520 1.4871 -1.8345 -0.5901 10326TIP3 H287553 9.966 4.204 11.417 -2.3164 0.9841 -0.3942 10327TIP3 OH287554 10.344 6.389 11.538 -0.2767 -0.2204 -0.0596 10327TIP3 H187555 10.316 6.395 11.447 0.4264 -0.0870 -0.2772 10327TIP3 H287556 10.344 6.296 11.558 -3.9440 -0.1751 0.9644 10328TIP3 OH287557 4.274 5.236 11.243 -0.1492 0.5462 0.2471 10328TIP3 H187558 4.266 5.141 11.231 0.1756 0.7274 -1.6601 10328TIP3 H287559 4.203 5.258 11.304 0.3836 -1.0339 1.4979 10329TIP3 OH287560 6.381 6.851 10.132 0.7717 -0.2448 0.3391 10329TIP3 H187561 6.350 6.827 10.045 -2.3128 -0.9552 1.4932 10329TIP3 H287562 6.410 6.941 10.123 0.3527 -0.2456 -1.3922 10330TIP3 OH287563 9.675 4.728 10.663 0.3291 0.3147 0.2181 10330TIP3 H187564 9.609 4.726 10.732 0.5496 -1.5642 0.4176 10330TIP3 H287565 9.749 4.680 10.699 1.1818 0.9563 -0.6375 10331TIP3 OH287566 7.175 3.049 8.980 0.0845 0.3248 0.1293 10331TIP3 H187567 7.255 3.003 8.958 0.4798 1.7267 -1.5431 10331TIP3 H287568 7.204 3.138 9.003 -0.9203 0.6185 0.3139 10332TIP3 OH287569 7.446 2.367 9.744 0.2361 0.1753 -0.1961 10332TIP3 H187570 7.427 2.344 9.835 -1.7644 0.3853 -0.5149 10332TIP3 H287571 7.503 2.297 9.713 0.0130 -0.5106 0.8806 10333TIP3 OH287572 2.642 3.699 1.011 0.1075 -0.3822 -0.3043 10333TIP3 H187573 2.692 3.761 1.062 -1.7377 2.0428 -1.2313 10333TIP3 H287574 2.557 3.694 1.055 -0.1010 -1.5439 -0.7844 10334TIP3 OH287575 2.941 7.675 0.724 -0.0572 0.3246 -0.5343 10334TIP3 H187576 2.926 7.749 0.784 -0.9595 -0.0890 -0.2239 10334TIP3 H287577 3.029 7.688 0.690 0.6018 0.4034 1.1340 10335TIP3 OH287578 5.137 0.259 3.215 -0.3119 1.0171 -0.6792 10335TIP3 H187579 5.077 0.261 3.141 -0.3259 3.9492 -0.7072 10335TIP3 H287580 5.218 0.298 3.181 0.4707 0.2731 0.2641 10336TIP3 OH287581 5.768 10.659 11.717 -0.2937 0.5172 -0.1262 10336TIP3 H187582 5.766 10.714 11.639 -0.0920 2.3446 1.1088 10336TIP3 H287583 5.685 10.678 11.761 -0.1940 -0.1420 0.3609 10337TIP3 OH287584 11.190 10.465 12.411 -0.2958 0.3434 -0.0182 10337TIP3 H187585 11.239 10.461 12.493 1.0045 0.7784 -0.7506 10337TIP3 H287586 11.172 10.373 12.390 -0.2826 0.2110 0.5242 10338TIP3 OH287587 7.756 1.508 1.220 -0.0486 0.2953 0.0564 10338TIP3 H187588 7.831 1.530 1.275 -0.5668 -0.9417 1.3239 10338TIP3 H287589 7.700 1.586 1.225 -0.0914 0.2080 1.3307 10339TIP3 OH287590 3.677 0.352 11.135 -0.1108 0.1167 -0.0097 10339TIP3 H187591 3.644 0.340 11.224 2.3975 0.8152 1.1008 10339TIP3 H287592 3.675 0.264 11.097 -0.1398 -0.3900 1.1245 10340TIP3 OH287593 2.896 5.237 10.562 -0.5152 0.2582 0.3581 10340TIP3 H187594 2.873 5.183 10.637 2.0109 -0.8426 0.4434 10340TIP3 H287595 2.943 5.311 10.599 0.2480 -0.0031 -0.0579 10341TIP3 OH287596 3.608 3.415 0.354 0.5149 -0.7880 0.6422 10341TIP3 H187597 3.553 3.461 0.291 2.2769 -1.7523 -1.7007 10341TIP3 H287598 3.677 3.477 0.377 1.0333 -1.1207 0.0110 10342TIP3 OH287599 3.068 4.065 9.635 0.6453 0.1675 -0.4237 10342TIP3 H187600 3.042 4.017 9.713 0.6694 0.0427 -0.4926 10342TIP3 H287601 3.002 4.042 9.569 -1.4109 2.8940 0.4880 10343TIP3 OH287602 3.469 5.374 12.250 -0.1480 -0.0414 0.4970 10343TIP3 H187603 3.512 5.340 12.171 -1.3522 1.3607 -0.8258 10343TIP3 H287604 3.538 5.376 12.316 1.2218 -0.1052 -0.8708 10344TIP3 OH287605 10.265 1.796 8.852 0.1809 0.3491 0.2688 10344TIP3 H187606 10.304 1.709 8.843 -0.5130 -0.0185 0.6891 10344TIP3 H287607 10.175 1.779 8.882 0.3606 1.2289 1.4048 10345TIP3 OH287608 9.580 0.849 10.069 0.3428 -0.0065 -0.1703 10345TIP3 H187609 9.494 0.854 10.026 -0.2772 1.0617 1.1109 10345TIP3 H287610 9.622 0.773 10.030 -0.1803 0.8939 -2.6249 10346TIP3 OH287611 7.813 10.592 9.765 -0.1983 -0.3040 -0.0923 10346TIP3 H187612 7.781 10.575 9.677 -0.7501 -1.3012 0.2819 10346TIP3 H287613 7.750 10.549 9.822 -1.3356 2.4982 0.9571 10347TIP3 OH287614 10.864 0.041 13.017 0.1971 0.2125 0.1417 10347TIP3 H187615 10.823 0.079 12.940 1.5633 0.9217 -0.2707 10347TIP3 H287616 10.816 -0.040 13.033 -0.5255 0.3873 -1.0582 10348TIP3 OH287617 3.457 7.615 1.905 0.5801 -0.0536 -0.1099 10348TIP3 H187618 3.365 7.642 1.904 0.1413 -1.3952 0.8420 10348TIP3 H287619 3.456 7.530 1.860 1.0694 -0.8135 1.2562 10349TIP3 OH287620 8.146 4.796 10.174 -0.5620 0.2444 -0.1308 10349TIP3 H187621 8.108 4.713 10.203 1.3343 -0.5876 0.1264 10349TIP3 H287622 8.153 4.787 10.079 -1.1992 0.5029 -0.2078 10350TIP3 OH287623 2.662 5.707 9.507 -0.4130 0.3846 0.0495 10350TIP3 H187624 2.598 5.711 9.577 -0.1659 2.8527 0.2305 10350TIP3 H287625 2.746 5.727 9.550 0.3497 -1.6918 -0.3650 10351TIP3 OH287626 9.896 4.872 0.708 -0.1199 -0.4299 -0.2273 10351TIP3 H187627 9.859 4.784 0.697 1.5258 -1.2921 0.7011 10351TIP3 H287628 9.826 4.922 0.749 -1.3758 -1.0453 -1.5134 10352TIP3 OH287629 8.822 4.723 8.474 0.3701 0.7301 -0.4203 10352TIP3 H187630 8.774 4.785 8.419 -0.1114 -0.2168 -1.1005 10352TIP3 H287631 8.755 4.661 8.503 0.8797 0.4174 0.0883 10353TIP3 OH287632 10.180 7.533 1.322 0.0564 -0.4806 -0.4361 10353TIP3 H187633 10.121 7.578 1.260 0.5722 -0.7683 -1.1471 10353TIP3 H287634 10.127 7.522 1.401 -1.4890 -2.3300 -1.6201 10354TIP3 OH287635 6.043 1.558 8.238 -0.2779 -0.1764 0.4967 10354TIP3 H187636 6.105 1.626 8.263 1.2595 -1.1625 -0.4967 10354TIP3 H287637 5.958 1.602 8.238 0.6724 1.7408 -0.1320 10355TIP3 OH287638 8.799 4.087 10.378 -0.0572 0.2657 0.0688 10355TIP3 H187639 8.866 4.041 10.327 -0.3409 -1.1793 0.9408 10355TIP3 H287640 8.761 4.020 10.434 -0.7263 1.5162 1.1811 10356TIP3 OH287641 2.689 8.334 11.917 0.1746 -0.1581 -0.5105 10356TIP3 H187642 2.683 8.384 11.836 0.7961 -0.4363 -0.7351 10356TIP3 H287643 2.724 8.249 11.890 0.9724 -0.0471 0.1193 10357TIP3 OH287644 7.984 0.843 0.507 0.0428 -0.3398 -0.1609 10357TIP3 H187645 7.915 0.831 0.442 0.7650 -0.9106 -0.8465 10357TIP3 H287646 8.064 0.816 0.461 0.8540 1.1365 0.3121 10358TIP3 OH287647 6.797 4.017 12.489 0.2327 0.2565 0.0394 10358TIP3 H187648 6.810 4.106 12.524 -0.4274 0.3844 -0.0235 10358TIP3 H287649 6.714 4.022 12.442 -0.5149 -0.7226 1.1721 10359TIP3 OH287650 10.919 2.615 12.532 0.0446 0.2836 0.2078 10359TIP3 H187651 10.988 2.584 12.591 -0.9613 -1.9269 0.3322 10359TIP3 H287652 10.849 2.551 12.542 -1.8235 2.1378 -0.3351 10360TIP3 OH287653 8.668 9.302 3.198 0.1320 -0.1831 -0.0424 10360TIP3 H187654 8.732 9.319 3.267 -1.6156 0.9360 1.3899 10360TIP3 H287655 8.603 9.246 3.239 -0.8297 0.3203 -0.8423 10361TIP3 OH287656 3.925 6.320 1.305 0.0051 -0.1297 1.1224 10361TIP3 H187657 3.950 6.227 1.307 0.1108 -0.3115 -2.3052 10361TIP3 H287658 4.002 6.364 1.268 -0.2610 1.2685 2.1665 10362TIP3 OH287659 0.333 1.635 13.132 0.2364 -0.0745 -0.2651 10362TIP3 H187660 0.402 1.605 13.192 -0.3877 -0.6529 0.1867 10362TIP3 H287661 0.374 1.635 13.046 1.3540 1.4306 0.2303 10363TIP3 OH287662 6.532 10.762 12.370 0.5682 -0.1073 -0.5311 10363TIP3 H187663 6.581 10.772 12.289 0.2169 -0.8207 -0.8323 10363TIP3 H287664 6.445 10.732 12.343 0.2077 0.3700 0.0522 10364TIP3 OH287665 7.676 7.039 12.722 -0.2600 0.0463 0.3690 10364TIP3 H187666 7.724 7.011 12.800 -3.9212 0.3548 3.0001 10364TIP3 H287667 7.668 6.961 12.668 0.6501 -0.6818 1.2671 10365TIP3 OH287668 6.293 0.478 2.998 0.0832 -0.3143 -0.0112 10365TIP3 H187669 6.358 0.467 2.929 0.4396 0.0538 0.2582 10365TIP3 H287670 6.248 0.394 3.002 1.5540 -1.1146 0.8064 10366TIP3 OH287671 0.015 5.182 11.306 0.5113 0.0019 0.1034 10366TIP3 H187672 0.079 5.231 11.254 -0.4849 -1.9882 -3.3719 10366TIP3 H287673 -0.069 5.223 11.287 0.0523 -1.1171 -0.3858 10367TIP3 OH287674 1.015 8.596 9.471 0.1900 -0.0487 0.0085 10367TIP3 H187675 1.034 8.508 9.503 -0.0529 0.2635 1.0462 10367TIP3 H287676 0.951 8.631 9.534 -0.0147 0.7229 -0.6145 10368TIP3 OH287677 3.046 3.145 10.925 0.3834 -0.5058 0.2570 10368TIP3 H187678 3.113 3.215 10.926 -0.7018 0.5812 -0.3957 10368TIP3 H287679 2.966 3.188 10.956 -0.5705 -1.1753 -1.1831 10369TIP3 OH287680 0.469 9.876 0.362 0.1773 0.6318 -0.6638 10369TIP3 H187681 0.422 9.953 0.393 0.1608 -0.1584 1.4269 10369TIP3 H287682 0.543 9.911 0.312 -0.3371 1.9598 -0.5221 10370TIP3 OH287683 5.539 11.111 10.182 0.0550 0.1245 0.4535 10370TIP3 H187684 5.578 11.098 10.095 -0.4089 3.9499 -0.5262 10370TIP3 H287685 5.446 11.093 10.170 0.2612 -1.1498 0.6778 10371TIP3 OH287686 5.771 1.250 9.941 -0.0091 -0.1460 0.3373 10371TIP3 H187687 5.847 1.252 9.883 -0.6290 1.4598 -0.4870 10371TIP3 H287688 5.701 1.291 9.890 -1.8997 -2.8638 0.4845 10372TIP3 OH287689 4.441 2.503 10.451 -0.1275 0.6643 -0.3662 10372TIP3 H187690 4.386 2.577 10.425 1.2252 1.5344 -0.8303 10372TIP3 H287691 4.499 2.538 10.519 -1.0241 -0.5939 1.1064 10373TIP3 OH287692 9.939 3.798 12.103 0.1325 -0.1029 1.0767 10373TIP3 H187693 9.996 3.737 12.149 -1.0773 -1.6346 0.6499 10373TIP3 H287694 9.876 3.828 12.170 -0.2398 -0.5617 0.9346 10374TIP3 OH287695 7.885 5.269 11.179 0.0183 -0.0129 -0.2142 10374TIP3 H187696 7.827 5.204 11.139 -0.5630 0.2003 0.2660 10374TIP3 H287697 7.964 5.220 11.202 -0.9986 -0.9253 1.5446 10375TIP3 OH287698 1.740 10.737 0.533 -0.0069 0.1782 0.1374 10375TIP3 H187699 1.645 10.739 0.545 -0.3378 -0.9157 -1.9306 10375TIP3 H287700 1.771 10.672 0.596 -0.8039 -0.4716 -0.1256 10376TIP3 OH287701 8.463 10.090 11.599 0.1003 0.0669 0.2356 10376TIP3 H187702 8.380 10.120 11.562 -0.4226 -0.2854 1.0937 10376TIP3 H287703 8.527 10.108 11.530 -0.3030 2.3483 0.3775 10377TIP3 OH287704 7.024 3.162 10.452 -0.4628 0.1856 -0.5414 10377TIP3 H187705 7.026 3.101 10.378 -2.4502 -1.0323 0.3207 10377TIP3 H287706 7.110 3.152 10.493 -0.7055 -2.0824 -0.4565 10378TIP3 OH287707 3.375 9.806 8.966 0.0757 -0.4405 -0.3417 10378TIP3 H187708 3.364 9.773 8.877 -1.9619 0.9435 -0.6634 10378TIP3 H287709 3.463 9.844 8.967 1.0372 -2.5108 -1.0279 10379TIP3 OH287710 11.164 8.477 9.946 -0.2759 -0.3907 -0.2786 10379TIP3 H187711 11.232 8.416 9.976 -0.9199 -0.6364 0.7339 10379TIP3 H287712 11.192 8.562 9.980 1.4605 0.2692 -3.0109 10380TIP3 OH287713 9.939 4.162 11.839 0.1897 0.2997 0.3347 10380TIP3 H187714 9.976 4.113 11.913 -1.0783 -1.1056 0.0946 10380TIP3 H287715 9.945 4.254 11.865 3.5519 0.1751 0.4226 10381TIP3 OH287716 4.617 1.110 12.484 -0.1394 0.5687 0.0218 10381TIP3 H187717 4.682 1.166 12.527 0.5660 0.4284 -0.8134 10381TIP3 H287718 4.535 1.159 12.490 -0.4444 -0.1346 2.8749 10382TIP3 OH287719 7.040 1.388 0.936 0.4914 -0.0052 0.0076 10382TIP3 H187720 6.997 1.306 0.961 1.7694 -1.0844 -1.1545 10382TIP3 H287721 7.083 1.418 1.016 -0.1318 -0.3498 0.4855 10383TIP3 OH287722 7.716 1.643 11.365 -0.0457 0.4746 -0.0610 10383TIP3 H187723 7.632 1.689 11.371 -0.4327 -0.2746 0.4277 10383TIP3 H287724 7.692 1.551 11.352 0.6947 0.1718 0.6254 10384TIP3 OH287725 1.384 2.995 3.992 0.8510 0.0105 -0.5308 10384TIP3 H187726 1.345 3.061 3.934 -0.0280 -2.0996 -2.5002 10384TIP3 H287727 1.477 3.016 3.992 0.4905 1.8179 -0.2837 10385TIP3 OH287728 0.440 5.794 0.447 -0.2582 0.1998 -0.1588 10385TIP3 H187729 0.471 5.858 0.511 -1.2735 1.8645 -1.2630 10385TIP3 H287730 0.345 5.791 0.460 -0.4764 0.5095 -1.5072 10386TIP3 OH287731 9.055 1.497 11.964 -0.1887 -0.5056 0.1741 10386TIP3 H187732 8.962 1.520 11.959 -0.1226 -0.4576 -0.9633 10386TIP3 H287733 9.075 1.459 11.879 0.9810 0.0346 0.1905 10387TIP3 OH287734 7.821 2.358 0.570 0.0643 0.7828 -0.5000 10387TIP3 H187735 7.831 2.432 0.511 -1.3556 -0.3463 -2.2826 10387TIP3 H287736 7.756 2.302 0.528 -0.0175 -0.7735 1.4954 10388TIP3 OH287737 1.519 3.990 1.821 0.4973 -0.4011 -0.3204 10388TIP3 H187738 1.517 4.043 1.901 2.2763 0.1656 -0.6098 10388TIP3 H287739 1.477 4.045 1.755 -0.3037 -0.5697 0.0323 10389TIP3 OH287740 0.435 0.845 9.731 0.4677 -0.2614 0.2226 10389TIP3 H187741 0.454 0.852 9.637 1.1392 -0.3814 0.3476 10389TIP3 H287742 0.452 0.933 9.765 -2.1048 0.4746 -0.1611 10390TIP3 OH287743 7.581 2.614 10.061 -0.7933 -0.2842 0.0712 10390TIP3 H187744 7.631 2.551 10.112 0.5920 1.9713 1.6701 10390TIP3 H287745 7.623 2.614 9.975 1.3369 0.6958 1.0224 10391TIP3 OH287746 1.093 9.767 12.237 0.3598 0.1733 0.1179 10391TIP3 H187747 1.046 9.706 12.179 -1.5449 -0.8010 2.5247 10391TIP3 H287748 1.047 9.850 12.227 -0.8844 -0.3505 1.1973 10392TIP3 OH287749 9.525 4.856 0.077 0.0846 0.5157 0.5010 10392TIP3 H187750 9.488 4.821 -0.004 0.1345 1.0747 0.2342 10392TIP3 H287751 9.462 4.830 0.145 -1.4619 2.4595 -0.0984 10393TIP3 OH287752 1.282 7.792 9.976 0.5924 -0.3906 0.3346 10393TIP3 H187753 1.254 7.811 9.886 -3.9302 -1.7812 1.2111 10393TIP3 H287754 1.338 7.714 9.967 0.6161 -0.2374 -1.2780 10394TIP3 OH287755 3.354 1.213 10.000 0.2698 0.0814 0.3170 10394TIP3 H187756 3.437 1.217 9.953 0.4132 -0.2206 0.5388 10394TIP3 H287757 3.291 1.255 9.942 0.6684 0.7250 0.3400 10395TIP3 OH287758 4.890 6.595 9.004 -0.1297 0.3533 0.0112 10395TIP3 H187759 4.982 6.601 9.030 -0.0751 -0.3467 -0.0176 10395TIP3 H287760 4.892 6.590 8.908 -0.2142 0.5523 -0.0031 10396TIP3 OH287761 6.705 3.104 12.121 0.5624 0.2114 -0.0576 10396TIP3 H187762 6.648 3.030 12.100 0.7027 0.3744 -1.0780 10396TIP3 H287763 6.645 3.172 12.153 0.2813 0.0780 -0.2959 10397TIP3 OH287764 9.933 1.161 3.528 0.2811 -0.5022 -0.1562 10397TIP3 H187765 9.882 1.092 3.570 -0.2874 -0.0028 -0.0093 10397TIP3 H287766 10.016 1.163 3.575 -0.6809 0.6840 1.6136 10398TIP3 OH287767 3.811 8.443 10.709 -0.2316 -0.6491 -0.2767 10398TIP3 H187768 3.807 8.351 10.682 0.3454 -0.4987 -0.9030 10398TIP3 H287769 3.905 8.463 10.714 -0.3120 0.4576 -2.1721 10399TIP3 OH287770 4.326 0.747 13.029 -0.1129 0.4880 -0.0611 10399TIP3 H187771 4.350 0.829 12.985 -1.0663 0.4524 -0.6901 10399TIP3 H287772 4.252 0.771 13.084 -0.6868 -0.0347 -0.5956 10400TIP3 OH287773 2.668 6.579 12.903 0.0090 -0.3284 -0.1471 10400TIP3 H187774 2.758 6.611 12.912 0.4459 -1.2808 -0.8560 10400TIP3 H287775 2.640 6.559 12.992 -0.6978 2.9610 0.5020 10401TIP3 OH287776 1.772 9.182 0.322 0.4567 -0.6799 0.3622 10401TIP3 H187777 1.799 9.176 0.414 -0.0608 -0.4698 0.5310 10401TIP3 H287778 1.789 9.273 0.298 0.5502 -0.7237 0.2635 10402TIP3 OH287779 4.225 2.746 10.213 0.5770 0.2269 0.1538 10402TIP3 H187780 4.239 2.808 10.141 0.4458 0.2642 0.1605 10402TIP3 H287781 4.156 2.688 10.182 2.7447 -1.8599 -1.1178 10403TIP3 OH287782 11.095 4.712 0.968 -0.1651 0.2587 -0.6740 10403TIP3 H187783 11.115 4.681 1.056 1.8885 -0.7658 -1.4465 10403TIP3 H287784 11.163 4.776 0.949 0.1734 -0.4548 -1.9779 10404TIP3 OH287785 9.775 9.808 10.108 0.5317 0.1602 -0.2147 10404TIP3 H187786 9.756 9.791 10.016 -0.8110 -0.1353 0.0954 10404TIP3 H287787 9.762 9.903 10.118 -0.3045 0.0512 -0.1402 10405TIP3 OH287788 6.501 11.321 0.485 0.1745 0.1632 -0.1292 10405TIP3 H187789 6.522 11.413 0.466 0.1293 -0.1365 -1.7828 10405TIP3 H287790 6.406 11.315 0.470 -0.0054 0.0632 0.9814 10406TIP3 OH287791 0.301 1.815 1.216 0.0980 -0.2190 -0.3517 10406TIP3 H187792 0.335 1.817 1.305 -0.9080 0.1975 0.0393 10406TIP3 H287793 0.379 1.818 1.160 0.7058 0.6591 0.5091 10407TIP3 OH287794 7.141 5.939 0.099 -0.1568 0.3195 -0.1179 10407TIP3 H187795 7.049 5.915 0.114 -0.1299 0.6764 0.6187 10407TIP3 H287796 7.186 5.915 0.179 0.3714 0.2977 -0.4165 10408TIP3 OH287797 3.484 11.014 4.353 0.0569 0.1656 0.4101 10408TIP3 H187798 3.546 10.953 4.391 1.2409 2.1804 1.9122 10408TIP3 H287799 3.498 11.008 4.259 4.5797 2.3686 0.6629 10409TIP3 OH287800 7.223 9.823 1.056 -0.4864 0.5283 0.2312 10409TIP3 H187801 7.148 9.803 1.112 -1.6903 1.0643 -1.1271 10409TIP3 H287802 7.272 9.890 1.104 -1.2933 0.7285 0.7892 10410TIP3 OH287803 5.086 5.155 1.022 0.1826 0.2002 0.6898 10410TIP3 H187804 5.155 5.100 0.985 -0.6294 1.0865 -2.4933 10410TIP3 H287805 5.119 5.244 1.012 -1.5803 0.7056 -1.6350 10411TIP3 OH287806 9.023 3.844 2.988 -0.1784 -1.1046 -0.4707 10411TIP3 H187807 9.089 3.777 2.973 0.0626 -1.1082 0.5417 10411TIP3 H287808 8.940 3.801 2.966 0.0468 -1.4779 -0.5984 10412TIP3 OH287809 3.872 11.410 11.525 0.0601 0.4164 0.4109 10412TIP3 H187810 3.965 11.422 11.547 -0.2841 0.3460 2.0687 10412TIP3 H287811 3.845 11.495 11.490 0.6295 0.5842 0.3549 10413TIP3 OH287812 7.274 3.795 1.491 -0.2526 0.0449 -0.3690 10413TIP3 H187813 7.260 3.864 1.427 0.6245 0.3381 -0.2596 10413TIP3 H287814 7.368 3.781 1.492 -0.1347 0.6121 1.4223 10414TIP3 OH287815 3.058 0.855 9.162 -0.0536 -0.6671 -0.1818 10414TIP3 H187816 2.994 0.925 9.157 0.7430 0.1668 0.8333 10414TIP3 H287817 3.083 0.839 9.071 -0.6949 -0.0588 -0.4739 10415TIP3 OH287818 8.759 2.191 0.238 0.6084 0.7524 -0.1041 10415TIP3 H187819 8.773 2.099 0.260 -1.1464 0.0756 -1.5178 10415TIP3 H287820 8.842 2.219 0.200 0.8737 -0.5456 -0.5481 10416TIP3 OH287821 8.380 1.184 12.671 0.3000 -0.1977 0.0532 10416TIP3 H187822 8.354 1.138 12.751 0.9985 1.0091 1.0191 10416TIP3 H287823 8.424 1.118 12.618 -0.4049 -1.0840 0.5607 10417TIP3 OH287824 3.909 7.980 3.085 -0.0542 -0.5516 -0.2777 10417TIP3 H187825 3.865 7.931 3.015 -1.4322 -1.1849 0.9705 10417TIP3 H287826 3.922 7.916 3.155 0.6828 0.2192 0.3095 10418TIP3 OH287827 0.254 9.517 2.327 -0.0012 0.3256 -0.1018 10418TIP3 H187828 0.325 9.471 2.282 -1.7218 -3.1553 0.3881 10418TIP3 H287829 0.180 9.512 2.267 -0.9277 0.1778 1.0093 10419TIP3 OH287830 1.242 7.779 10.268 -0.2619 -0.1719 -0.3920 10419TIP3 H187831 1.326 7.826 10.277 -0.5777 0.2577 0.5186 10419TIP3 H287832 1.236 7.757 10.175 0.5178 0.4408 -0.5985 10420TIP3 OH287833 2.166 7.679 4.063 0.2030 -0.3180 -0.1237 10420TIP3 H187834 2.240 7.717 4.110 -0.6872 0.9664 0.2935 10420TIP3 H287835 2.138 7.605 4.117 0.7700 -0.4002 0.0575 10421TIP3 OH287836 9.420 9.959 11.034 0.3958 0.2480 0.0027 10421TIP3 H187837 9.459 9.926 10.953 0.6366 -1.2225 0.6744 10421TIP3 H287838 9.326 9.962 11.016 0.6411 2.5211 -1.1867 10422TIP3 OH287839 6.566 4.964 13.528 -0.2856 -0.1821 -0.2950 10422TIP3 H187840 6.589 5.038 13.471 0.0885 1.7051 2.1187 10422TIP3 H287841 6.650 4.930 13.559 -0.4895 -0.7167 -0.3176 10423TIP3 OH287842 9.172 11.290 2.474 0.3954 -0.3091 -0.1079 10423TIP3 H187843 9.150 11.304 2.566 -0.4625 1.0182 -0.4659 10423TIP3 H287844 9.227 11.365 2.451 -0.6403 0.2126 -1.0242 10424TIP3 OH287845 2.637 0.397 12.436 0.3696 -0.4654 -0.7604 10424TIP3 H187846 2.604 0.412 12.347 -3.6642 -2.4832 0.1674 10424TIP3 H287847 2.643 0.302 12.444 0.2174 -0.3446 1.2430 10425TIP3 OH287848 2.707 11.176 9.205 -0.0527 -0.2233 0.4950 10425TIP3 H187849 2.794 11.177 9.167 -0.3054 -0.5423 -0.1042 10425TIP3 H287850 2.663 11.251 9.165 -0.0734 -0.0956 0.7543 10426TIP3 OH287851 4.929 0.950 9.898 0.1169 -0.2505 -0.5563 10426TIP3 H187852 4.968 0.964 9.812 -2.8453 -1.8823 -2.3422 10426TIP3 H287853 4.854 1.010 9.900 -0.2178 -0.6742 0.6151 10427TIP3 OH287854 3.466 8.694 11.767 0.5858 0.0112 0.2252 10427TIP3 H187855 3.397 8.628 11.778 0.8180 -0.2963 -0.1196 10427TIP3 H287856 3.517 8.662 11.692 -0.3886 1.5236 -1.1474 10428TIP3 OH287857 8.442 6.083 12.795 -0.3448 -0.5646 0.2507 10428TIP3 H187858 8.390 6.045 12.866 0.5718 -1.2460 0.5730 10428TIP3 H287859 8.454 6.011 12.733 0.0003 -0.3434 0.0582 10429TIP3 OH287860 3.567 10.944 11.888 0.2316 -0.2323 -0.2312 10429TIP3 H187861 3.622 11.021 11.905 0.5947 -0.1746 -1.5835 10429TIP3 H287862 3.479 10.980 11.879 0.1870 -0.1481 0.4326 10430TIP3 OH287863 4.469 5.211 10.929 -0.5109 0.3628 -0.1713 10430TIP3 H187864 4.544 5.204 10.870 0.7687 -0.4963 1.4509 10430TIP3 H287865 4.506 5.193 11.016 -2.1877 2.0708 0.9767 10431TIP3 OH287866 11.111 1.556 12.642 0.1059 0.2526 0.0934 10431TIP3 H187867 11.122 1.536 12.735 -0.3084 -0.1061 0.0649 10431TIP3 H287868 11.152 1.642 12.632 1.2379 -0.2288 0.3643 10432TIP3 OH287869 2.427 1.608 12.667 -0.2268 -0.3635 -0.0905 10432TIP3 H187870 2.348 1.662 12.662 -0.5223 -0.8346 -0.6331 10432TIP3 H287871 2.411 1.536 12.606 0.6517 -0.4230 -0.2709 10433TIP3 OH287872 1.805 9.255 11.829 -0.6435 -0.3506 0.2296 10433TIP3 H187873 1.846 9.250 11.916 -1.2952 -0.0667 0.5613 10433TIP3 H287874 1.741 9.326 11.837 -2.2394 -1.7347 0.1695 10434TIP3 OH287875 2.488 1.562 1.041 0.3308 0.4412 -0.5527 10434TIP3 H187876 2.550 1.507 1.090 1.2125 0.9767 -1.0468 10434TIP3 H287877 2.436 1.606 1.109 -1.7988 -2.4447 -0.0970 10435TIP3 OH287878 4.453 3.179 11.877 0.2537 0.0897 -0.3237 10435TIP3 H187879 4.545 3.172 11.853 -0.2308 -1.1193 -2.0119 10435TIP3 H287880 4.421 3.089 11.877 -1.0879 0.5390 -0.4577 10436TIP3 OH287881 3.746 4.986 12.993 0.2283 -0.4846 0.3128 10436TIP3 H187882 3.778 5.069 12.959 1.5298 -0.8273 0.6735 10436TIP3 H287883 3.664 4.971 12.945 1.5302 -0.5101 -2.0573 10437TIP3 OH287884 8.162 5.460 4.593 -0.3957 0.0917 -0.2995 10437TIP3 H187885 8.073 5.431 4.615 -0.9115 1.2683 -0.7122 10437TIP3 H287886 8.215 5.382 4.600 -1.7392 -0.9933 -1.5823 10438TIP3 OH287887 6.646 10.839 9.394 0.5667 0.0059 -0.5753 10438TIP3 H187888 6.672 10.812 9.483 1.4469 -1.0901 -1.1417 10438TIP3 H287889 6.569 10.786 9.375 -0.6257 1.4085 0.1189 10439TIP3 OH287890 11.609 8.420 1.762 -0.3177 0.4780 -0.5021 10439TIP3 H187891 11.633 8.346 1.706 -1.0229 1.7487 -2.5828 10439TIP3 H287892 11.567 8.380 1.838 -1.0557 -1.2706 -1.7652 10440TIP3 OH287893 6.592 6.860 11.355 0.0148 0.4674 0.2122 10440TIP3 H187894 6.497 6.847 11.356 0.0575 0.1721 0.3268 10440TIP3 H287895 6.626 6.787 11.304 0.1707 0.6582 0.0395 10441TIP3 OH287896 8.341 10.066 9.790 -0.4223 -0.6454 0.3950 10441TIP3 H187897 8.378 9.984 9.757 1.1797 1.0809 -2.5806 10441TIP3 H287898 8.275 10.090 9.725 1.1175 1.7156 -0.4482 10442TIP3 OH287899 10.208 5.231 9.624 0.2633 -0.2576 0.6523 10442TIP3 H187900 10.138 5.296 9.629 -0.4119 -1.0824 2.7463 10442TIP3 H287901 10.277 5.266 9.680 1.2780 0.1993 -0.8279 10443TIP3 OH287902 6.436 3.839 11.743 0.0424 -0.4037 -0.5656 10443TIP3 H187903 6.355 3.842 11.692 -0.6061 0.7838 0.4965 10443TIP3 H287904 6.503 3.872 11.683 -0.6997 0.9056 -0.7058 10444TIP3 OH287905 9.529 9.001 8.770 0.0541 0.0154 0.0687 10444TIP3 H187906 9.613 8.960 8.788 0.7142 0.5909 -1.5252 10444TIP3 H287907 9.467 8.928 8.765 0.2073 -0.3332 2.3334 10445TIP3 OH287908 7.229 3.063 8.695 0.1751 0.1532 -0.3987 10445TIP3 H187909 7.225 3.062 8.790 0.8080 -0.9670 -0.3708 10445TIP3 H287910 7.283 2.987 8.672 -1.7826 -0.9234 -1.7305 10446TIP3 OH287911 1.616 2.336 9.231 -0.1637 -0.3249 -0.0488 10446TIP3 H187912 1.661 2.419 9.219 0.7499 -0.4933 1.8926 10446TIP3 H287913 1.627 2.291 9.147 2.5533 -0.0090 0.0440 10447TIP3 OH287914 3.606 1.035 1.889 0.3052 -0.1519 0.4358 10447TIP3 H187915 3.635 1.120 1.921 0.3327 0.2249 -0.5553 10447TIP3 H287916 3.542 1.055 1.821 -0.1623 -0.9379 0.6236 10448TIP3 OH287917 4.683 2.572 10.053 0.2926 -0.3672 -0.0619 10448TIP3 H187918 4.676 2.558 10.147 -0.5173 -1.3419 -0.2476 10448TIP3 H287919 4.772 2.546 10.031 1.4297 2.4416 0.8129 10449TIP3 OH287920 2.248 1.377 11.644 -0.1522 -0.1071 -0.0472 10449TIP3 H187921 2.193 1.387 11.566 -0.8097 0.6505 0.4965 10449TIP3 H287922 2.272 1.467 11.667 -0.3781 -0.2942 0.9201 10450TIP3 OH287923 5.422 3.271 2.900 -0.3860 0.5376 -0.1816 10450TIP3 H187924 5.460 3.199 2.951 -0.0278 -0.5852 -1.9541 10450TIP3 H287925 5.387 3.331 2.966 0.5537 -0.5639 1.3918 10451TIP3 OH287926 8.873 4.555 0.853 0.1105 -0.0837 -0.5238 10451TIP3 H187927 8.880 4.625 0.788 0.6965 -0.0515 -0.4315 10451TIP3 H287928 8.941 4.493 0.829 -0.1735 -0.4487 -0.3911 10452TIP3 OH287929 11.010 9.312 12.981 0.1187 0.2878 -0.8504 10452TIP3 H187930 10.952 9.376 13.021 1.4762 0.9528 0.1525 10452TIP3 H287931 10.957 9.233 12.973 -0.7405 0.6689 0.6656 10453TIP3 OH287932 8.227 3.801 9.733 0.1649 -0.0223 -0.8904 10453TIP3 H187933 8.262 3.883 9.698 0.0381 -0.6523 -2.5748 10453TIP3 H287934 8.149 3.784 9.681 -0.4680 -0.6464 0.2119 10454TIP3 OH287935 3.545 5.608 11.869 0.4422 -0.0152 -0.3242 10454TIP3 H187936 3.500 5.534 11.829 -0.1775 -0.8044 1.7270 10454TIP3 H287937 3.606 5.568 11.932 0.4424 1.1902 0.4757 10455TIP3 OH287938 5.235 6.948 0.833 0.5935 0.0486 -0.5175 10455TIP3 H187939 5.161 6.968 0.776 1.0401 -1.2622 -1.6059 10455TIP3 H287940 5.297 7.019 0.817 -0.2466 0.9613 0.1328 10456TIP3 OH287941 11.432 2.561 10.737 -0.1651 0.2557 0.0704 10456TIP3 H187942 11.504 2.499 10.745 1.9050 2.4215 -0.7485 10456TIP3 H287943 11.424 2.577 10.643 -0.4803 1.3710 0.2662 10457TIP3 OH287944 3.635 0.532 3.847 -0.1384 0.5596 -0.0807 10457TIP3 H187945 3.539 0.531 3.851 -0.1282 0.5319 0.1790 10457TIP3 H287946 3.659 0.624 3.860 -0.0600 0.3196 1.7373 10458TIP3 OH287947 2.577 10.809 10.205 -0.1638 -0.0354 0.4409 10458TIP3 H187948 2.530 10.813 10.122 -0.7288 -0.4584 0.7368 10458TIP3 H287949 2.579 10.900 10.236 0.4301 0.1902 -0.2362 10459TIP3 OH287950 0.571 1.378 0.792 0.5877 0.0728 -0.1767 10459TIP3 H187951 0.598 1.312 0.728 0.1659 -0.6239 0.3556 10459TIP3 H287952 0.635 1.369 0.863 0.4289 0.1238 -0.0282 10460TIP3 OH287953 1.578 6.692 13.284 -0.3409 0.3083 0.1979 10460TIP3 H187954 1.565 6.697 13.189 -0.0902 -1.8331 -0.0002 10460TIP3 H287955 1.638 6.764 13.304 -0.7156 1.0401 -1.1826 10461TIP3 OH287956 9.150 1.176 10.584 -0.4763 0.0790 0.1983 10461TIP3 H187957 9.173 1.146 10.672 1.4176 2.9993 0.8626 10461TIP3 H287958 9.138 1.096 10.533 0.2378 -1.6980 2.6556 10462TIP3 OH287959 6.096 3.188 9.891 -0.2215 0.2158 -0.0466 10462TIP3 H187960 6.018 3.200 9.837 0.2340 1.5050 -0.4652 10462TIP3 H287961 6.073 3.120 9.953 -1.8858 0.9827 0.2232 10463TIP3 OH287962 3.411 3.903 12.770 -0.1464 0.1193 0.3148 10463TIP3 H187963 3.416 3.862 12.684 -0.2527 -1.8545 1.1978 10463TIP3 H287964 3.352 3.978 12.758 -1.7614 -1.2883 -0.8944 10464TIP3 OH287965 1.118 0.785 12.836 0.4522 -0.5855 -0.0884 10464TIP3 H187966 1.136 0.771 12.929 -1.7878 -3.0725 0.0751 10464TIP3 H287967 1.107 0.880 12.828 -0.0888 -0.3732 2.3591 10465TIP3 OH287968 5.443 3.361 0.170 -0.5268 -0.4531 -0.8795 10465TIP3 H187969 5.447 3.449 0.132 1.9628 0.1770 0.6322 10465TIP3 H287970 5.492 3.306 0.109 0.2417 -0.2066 -0.4987 10466TIP3 OH287971 2.367 5.361 12.622 -0.4525 0.1297 0.0134 10466TIP3 H187972 2.427 5.384 12.551 1.4080 -2.4358 0.6372 10466TIP3 H287973 2.307 5.298 12.583 -1.6481 1.2919 -0.1067 10467TIP3 OH287974 2.134 5.236 12.512 -0.5287 0.2075 0.3922 10467TIP3 H187975 2.113 5.244 12.605 0.7687 1.3916 0.6136 10467TIP3 H287976 2.078 5.165 12.481 -0.7994 -0.3902 2.1279 10468TIP3 OH287977 9.208 8.910 3.067 -0.1297 -0.4547 0.3147 10468TIP3 H187978 9.195 8.931 3.160 2.4555 1.2045 0.3694 10468TIP3 H287979 9.137 8.956 3.022 0.5943 1.6642 1.2108 10469TIP3 OH287980 3.874 2.740 11.099 -0.2868 -0.4262 0.3670 10469TIP3 H187981 3.923 2.800 11.043 0.1978 -0.5426 0.6578 10469TIP3 H287982 3.794 2.720 11.050 -0.5934 0.6833 0.3911 10470TIP3 OH287983 10.507 0.564 0.672 -0.0720 -0.3801 0.0196 10470TIP3 H187984 10.569 0.625 0.710 -0.2157 0.2120 -0.6871 10470TIP3 H287985 10.460 0.614 0.606 -0.5433 -1.1146 -0.2218 10471TIP3 OH287986 7.655 3.419 9.969 -0.6083 0.3166 -0.3317 10471TIP3 H187987 7.690 3.492 9.916 0.5404 -0.5994 -0.8802 10471TIP3 H287988 7.726 3.397 10.029 -0.2018 -1.5592 -1.4283 10472TIP3 OH287989 4.289 1.566 11.920 -0.3053 -0.5696 -0.5099 10472TIP3 H187990 4.219 1.501 11.931 0.4821 -1.5704 -1.2109 10472TIP3 H287991 4.369 1.517 11.937 0.1854 0.9295 1.8917 10473TIP3 OH287992 11.157 10.978 11.260 0.6607 0.1467 0.1824 10473TIP3 H187993 11.227 10.932 11.306 1.5721 0.9684 -0.3354 10473TIP3 H287994 11.177 11.071 11.273 -0.3614 0.3934 0.0530 10474TIP3 OH287995 10.899 1.817 4.479 -1.1736 0.3319 1.0642 10474TIP3 H187996 10.839 1.859 4.541 -2.3927 -0.3201 0.3652 10474TIP3 H287997 10.861 1.836 4.393 0.9512 1.9657 0.3983 10475TIP3 OH287998 7.695 4.571 2.376 -0.4762 -0.0451 -0.7273 10475TIP3 H187999 7.689 4.666 2.367 0.6287 0.1923 0.5913 10475TIP3 H288000 7.656 4.553 2.462 -0.5923 -0.7683 -0.9291 10476TIP3 OH288001 10.554 1.120 9.646 0.1056 0.1804 -0.3613 10476TIP3 H188002 10.616 1.192 9.656 2.2882 -1.7548 0.9725 10476TIP3 H288003 10.525 1.101 9.736 -0.6981 -0.4118 -0.7367 10477TIP3 OH288004 5.189 1.557 12.018 -0.2875 -0.4670 0.0053 10477TIP3 H188005 5.233 1.560 11.933 0.7549 -0.4935 0.5280 10477TIP3 H288006 5.110 1.505 12.002 -1.2697 1.3416 -1.4304 10478TIP3 OH288007 7.428 2.843 1.258 0.3552 -0.0086 0.1685 10478TIP3 H188008 7.486 2.847 1.335 0.7991 1.9829 -0.2127 10478TIP3 H288009 7.474 2.785 1.197 0.9152 -0.1281 0.6903 10479TIP3 OH288010 8.028 11.201 11.525 0.3823 -0.0846 0.1840 10479TIP3 H188011 8.087 11.249 11.466 0.1847 0.8042 0.6965 10479TIP3 H288012 8.068 11.115 11.533 2.2800 0.8338 1.4122 10480TIP3 OH288013 6.217 9.315 11.955 0.2828 0.1528 0.5803 10480TIP3 H188014 6.266 9.397 11.950 -0.0023 0.5131 2.7054 10480TIP3 H288015 6.275 9.255 12.003 0.9136 -1.2967 -1.7934 10481TIP3 OH288016 3.691 4.507 11.757 -0.5516 0.2051 0.0850 10481TIP3 H188017 3.772 4.548 11.726 0.3257 -0.2886 1.5650 10481TIP3 H288018 3.640 4.579 11.793 -0.1269 0.3547 0.4071 10482TIP3 OH288019 8.633 2.703 2.867 -0.3915 0.0313 0.1494 10482TIP3 H188020 8.542 2.680 2.850 -0.1327 -1.1742 0.3243 10482TIP3 H288021 8.628 2.783 2.920 -1.2903 1.1411 -1.5128 10483TIP3 OH288022 2.170 4.725 1.489 -0.2769 0.4308 -0.4175 10483TIP3 H188023 2.234 4.796 1.485 -0.1127 0.2915 -0.2940 10483TIP3 H288024 2.221 4.648 1.511 -0.3353 0.1099 -1.3862 10484TIP3 OH288025 1.757 7.756 3.687 -0.0183 0.2111 -0.0639 10484TIP3 H188026 1.807 7.737 3.767 -0.2062 0.2432 0.0624 10484TIP3 H288027 1.778 7.684 3.628 0.9610 0.7467 -0.3832 10485TIP3 OH288028 5.117 4.591 12.238 -0.2659 0.5598 0.6949 10485TIP3 H188029 5.175 4.635 12.176 -0.1913 0.5349 0.7468 10485TIP3 H288030 5.063 4.534 12.184 -0.2306 0.5707 0.6478 10486TIP3 OH288031 6.836 7.620 3.122 0.5735 0.2012 0.3656 10486TIP3 H188032 6.800 7.662 3.199 1.0539 -1.7113 1.7146 10486TIP3 H288033 6.931 7.624 3.134 0.6354 -1.1460 0.5140 10487TIP3 OH288034 4.221 4.052 8.841 0.3042 0.2531 0.2926 10487TIP3 H188035 4.126 4.046 8.845 0.3777 -3.1004 -0.0274 10487TIP3 H288036 4.240 4.090 8.755 -0.7316 -0.4128 -0.2361 10488TIP3 OH288037 1.771 3.297 11.144 0.2299 0.1511 -0.4961 10488TIP3 H188038 1.805 3.328 11.227 -0.7277 0.5297 -0.2239 10488TIP3 H288039 1.848 3.267 11.095 0.7582 -0.4626 0.6721 10489TIP3 OH288040 4.780 2.227 11.500 0.8665 -0.0418 0.2679 10489TIP3 H188041 4.860 2.192 11.462 0.2509 -0.9478 -0.2357 10489TIP3 H288042 4.718 2.154 11.497 0.3787 0.2831 1.7611 10490TIP3 OH288043 3.799 4.291 9.386 0.1617 -0.3911 -0.3141 10490TIP3 H188044 3.871 4.296 9.323 1.3786 1.5736 1.1168 10490TIP3 H288045 3.743 4.366 9.364 -1.0333 -1.4152 -0.8767 10491TIP3 OH288046 5.941 10.631 10.400 -0.4424 0.1088 -0.0842 10491TIP3 H188047 6.027 10.672 10.410 -0.7237 0.3884 1.3859 10491TIP3 H288048 5.895 10.686 10.336 0.4650 -0.0444 -0.8770 10492TIP3 OH288049 6.660 0.461 12.191 -0.1431 0.5063 0.4025 10492TIP3 H188050 6.688 0.493 12.106 -1.2281 -0.1803 -0.2345 10492TIP3 H288051 6.583 0.407 12.173 -0.0741 -0.1034 1.7519 10493TIP3 OH288052 9.284 5.745 0.233 0.0419 0.1047 -0.3394 10493TIP3 H188053 9.292 5.760 0.327 -0.3224 0.6527 -0.3905 10493TIP3 H288054 9.239 5.661 0.226 1.3407 -0.6336 -0.0350 10494TIP3 OH288055 0.466 1.712 11.307 -0.1651 0.1355 0.4373 10494TIP3 H188056 0.488 1.619 11.310 -0.1413 0.1186 -0.1512 10494TIP3 H288057 0.470 1.735 11.215 1.4676 1.1345 0.7290 10495TIP3 OH288058 1.208 10.331 0.788 -0.3518 0.1073 0.0345 10495TIP3 H188059 1.170 10.389 0.721 0.9058 1.2476 0.2658 10495TIP3 H288060 1.134 10.282 0.821 -1.0478 -0.4403 -2.1342 10496TIP3 OH288061 0.676 8.808 13.389 0.0531 0.3090 -0.5151 10496TIP3 H188062 0.627 8.730 13.414 2.4869 -0.7767 1.3402 10496TIP3 H288063 0.687 8.799 13.294 -0.2653 -1.2870 -0.4350 10497TIP3 OH288064 6.262 11.135 0.194 0.1005 0.4872 -0.1960 10497TIP3 H188065 6.247 11.131 0.289 0.1015 -1.3122 -0.2397 10497TIP3 H288066 6.352 11.168 0.186 0.1586 0.5079 0.4372 10498TIP3 OH288067 3.077 4.743 11.679 0.7290 0.2051 0.6740 10498TIP3 H188068 3.072 4.814 11.614 -0.2845 0.0672 0.5896 10498TIP3 H288069 3.050 4.665 11.631 -1.8295 0.3987 1.6798 10499TIP3 OH288070 3.790 0.779 9.331 -0.1706 -0.4747 0.9233 10499TIP3 H188071 3.766 0.857 9.282 -0.0466 -0.2712 1.1863 10499TIP3 H288072 3.744 0.708 9.287 0.2843 -0.3577 0.2432 10500TIP3 OH288073 6.734 9.545 13.324 -0.3402 0.0866 0.1620 10500TIP3 H188074 6.684 9.464 13.315 0.0610 -0.4293 2.2013 10500TIP3 H288075 6.816 9.518 13.364 1.6870 0.9130 -3.0816 10501TIP3 OH288076 3.860 8.688 9.224 0.2319 -0.1086 0.4001 10501TIP3 H188077 3.889 8.603 9.190 -0.0828 0.0242 -0.2125 10501TIP3 H288078 3.784 8.666 9.278 0.0503 -0.2036 0.1095 10502TIP3 OH288079 5.675 4.039 10.798 0.3032 -0.3743 0.2039 10502TIP3 H188080 5.612 4.082 10.740 0.8820 -0.9907 -0.9275 10502TIP3 H288081 5.727 3.983 10.739 0.9911 -0.9331 1.3101 10503TIP3 OH288082 3.659 8.886 9.661 0.8466 -0.0417 -0.5286 10503TIP3 H188083 3.613 8.802 9.667 1.8799 -0.5124 1.5891 10503TIP3 H288084 3.706 8.882 9.578 1.0291 -1.6672 -0.3744 10504TIP3 OH288085 4.039 0.696 11.563 0.5005 -1.0845 0.5921 10504TIP3 H188086 4.003 0.611 11.590 0.1944 -0.6132 1.7135 10504TIP3 H288087 4.063 0.684 11.471 -2.9869 -1.2990 -0.4115 10505TIP3 OH288088 0.233 10.090 10.289 0.3224 0.3304 0.3503 10505TIP3 H188089 0.242 10.182 10.267 -0.9589 0.6512 1.0692 10505TIP3 H288090 0.217 10.046 10.205 -1.7262 1.1505 0.2613 10506TIP3 OH288091 2.542 0.854 4.377 -0.1374 -0.2530 -1.1087 10506TIP3 H188092 2.463 0.814 4.415 0.8198 -1.8679 -0.7038 10506TIP3 H288093 2.609 0.786 4.386 1.5367 1.3944 -0.6447 10507TIP3 OH288094 5.185 1.509 9.838 -0.1110 -0.3303 0.0008 10507TIP3 H188095 5.220 1.430 9.881 0.8142 0.6683 1.1696 10507TIP3 H288096 5.256 1.537 9.780 -0.4551 -0.3710 -0.4421 10508TIP3 OH288097 6.794 2.485 11.109 0.1399 -0.5043 0.0717 10508TIP3 H188098 6.778 2.564 11.058 0.2006 -0.3848 0.2378 10508TIP3 H288099 6.870 2.506 11.163 0.6001 -0.9211 -0.4012 10509TIP3 OH288100 7.562 11.583 1.975 -0.3123 -0.1500 -0.2815 10509TIP3 H188101 7.605 11.518 1.919 1.8223 0.4922 0.4834 10509TIP3 H288102 7.553 11.539 2.060 1.4082 0.5611 0.3228 10510TIP3 OH288103 4.120 10.590 8.670 -0.0879 0.1789 0.0064 10510TIP3 H188104 4.026 10.582 8.688 0.1605 -0.7410 0.9521 10510TIP3 H288105 4.127 10.669 8.616 -1.4957 -0.2241 -0.8051 10511TIP3 OH288106 1.611 4.426 8.839 0.5403 -0.1099 0.1700 10511TIP3 H188107 1.614 4.504 8.783 2.6936 -1.2887 -1.5493 10511TIP3 H288108 1.698 4.387 8.830 1.4436 0.0846 5.2213 10512TIP3 OH288109 0.211 6.342 5.216 -0.0480 0.1896 -0.5235 10512TIP3 H188110 0.242 6.288 5.143 1.4150 -0.2765 0.3847 10512TIP3 H288111 0.285 6.344 5.276 -1.3181 0.3080 1.0945 10513TIP3 OH288112 9.048 9.843 11.739 -0.1796 -0.4219 0.2964 10513TIP3 H188113 8.983 9.908 11.714 -0.0696 -0.2627 0.4180 10513TIP3 H288114 9.095 9.883 11.812 2.2042 0.8923 -1.7926 10514TIP3 OH288115 3.805 10.656 12.441 0.4953 -0.3540 -0.0661 10514TIP3 H188116 3.742 10.727 12.425 -0.8788 -1.7579 -1.1116 10514TIP3 H288117 3.880 10.678 12.386 -0.0053 0.1937 -0.5474 10515TIP3 OH288118 4.328 6.032 8.707 0.1460 0.4741 -0.4516 10515TIP3 H188119 4.421 6.021 8.687 -0.1017 -1.7739 -0.5432 10515TIP3 H288120 4.317 5.995 8.794 -0.6617 0.7941 -0.4076 10516TIP3 OH288121 10.104 6.370 9.003 0.3049 0.1827 -0.4339 10516TIP3 H188122 10.023 6.336 9.041 0.5309 -0.5329 -0.5803 10516TIP3 H288123 10.124 6.448 9.055 0.2049 -0.3529 0.4293 10517TIP3 OH288124 7.619 10.714 3.827 0.3913 -0.0825 0.0038 10517TIP3 H188125 7.664 10.750 3.751 1.0300 0.1840 0.5020 10517TIP3 H288126 7.622 10.783 3.893 -1.7901 0.4045 -0.3126 10518TIP3 OH288127 9.813 8.792 2.255 0.3649 -0.2305 0.3468 10518TIP3 H188128 9.899 8.808 2.217 0.0680 -0.1955 -0.3329 10518TIP3 H288129 9.767 8.740 2.189 0.6423 -2.3003 1.6743 10519TIP3 OH288130 9.592 1.108 4.034 -0.0922 0.0020 0.0849 10519TIP3 H188131 9.511 1.077 3.994 0.1196 -1.9301 1.0472 10519TIP3 H288132 9.661 1.081 3.974 0.0400 -0.8967 0.6202 10520TIP3 OH288133 8.100 8.559 13.411 -0.6879 -0.1155 -0.1147 10520TIP3 H188134 8.139 8.541 13.326 0.4819 -1.4159 0.6579 10520TIP3 H288135 8.165 8.615 13.456 -0.2152 -1.3124 0.7385 10521TIP3 OH288136 4.186 11.062 12.022 0.2597 0.1243 -0.1110 10521TIP3 H188137 4.118 11.087 11.960 -0.0708 0.4415 0.3718 10521TIP3 H288138 4.200 11.139 12.076 -2.0490 -1.1593 2.5698 10522TIP3 OH288139 2.295 2.508 0.529 0.5479 0.1759 0.3456 10522TIP3 H188140 2.355 2.569 0.572 -0.4198 1.4035 0.0363 10522TIP3 H288141 2.216 2.560 0.512 0.0527 -0.8955 -0.8392 10523TIP3 OH288142 8.347 5.157 12.774 0.4752 0.0204 -0.2335 10523TIP3 H188143 8.342 5.216 12.699 0.4267 0.4367 0.0905 10523TIP3 H288144 8.426 5.183 12.820 0.5456 -0.2841 -0.1840 10524TIP3 OH288145 6.196 3.165 12.187 0.7503 0.3728 -0.2332 10524TIP3 H188146 6.229 3.080 12.213 -0.3149 -0.1254 -0.4402 10524TIP3 H288147 6.228 3.178 12.097 -1.1134 -0.9578 -1.1503 10525TIP3 OH288148 8.167 1.287 9.820 0.6830 0.0066 0.0801 10525TIP3 H188149 8.205 1.337 9.747 2.0551 0.3878 1.0182 10525TIP3 H288150 8.109 1.348 9.864 -1.6727 -0.7534 -1.7275 10526TIP3 OH288151 2.229 6.407 10.647 0.1814 0.2268 0.7892 10526TIP3 H188152 2.300 6.451 10.694 -0.0653 0.1129 1.2868 10526TIP3 H288153 2.263 6.319 10.630 1.1444 0.9581 -1.3010 10527TIP3 OH288154 10.194 5.086 9.344 0.8160 0.1763 0.1968 10527TIP3 H188155 10.198 5.136 9.426 2.3355 0.7253 -0.1761 10527TIP3 H288156 10.239 5.004 9.363 0.8492 0.1508 0.0136 10528TIP3 OH288157 5.019 4.396 11.234 0.6509 0.2727 -0.7551 10528TIP3 H188158 4.959 4.457 11.190 -1.0213 -2.0894 -1.9922 10528TIP3 H288159 5.091 4.383 11.172 0.5420 0.3109 -0.8901 10529TIP3 OH288160 5.085 9.788 1.193 0.1083 -0.0201 0.3876 10529TIP3 H188161 5.018 9.767 1.258 0.1033 0.3451 0.5042 10529TIP3 H288162 5.036 9.819 1.117 0.0383 -1.6551 -0.2842 10530TIP3 OH288163 8.278 9.054 13.113 -0.1495 0.4033 -0.1400 10530TIP3 H188164 8.368 9.081 13.131 -0.0667 -0.6342 1.0782 10530TIP3 H288165 8.224 9.115 13.164 -0.0568 -0.1057 0.5784 10531TIP3 OH288166 7.869 4.764 11.770 -0.1329 0.0479 -0.2176 10531TIP3 H188167 7.827 4.679 11.761 1.9335 -0.9565 -1.1947 10531TIP3 H288168 7.825 4.820 11.706 1.2674 -1.5506 -2.7429 10532TIP3 OH288169 4.633 2.613 13.042 -0.1711 0.6371 0.3136 10532TIP3 H188170 4.670 2.530 13.011 -1.1757 -0.0262 0.8335 10532TIP3 H288171 4.704 2.653 13.092 0.2756 0.0171 0.1946 10533TIP3 OH288172 5.508 2.713 9.627 -0.1471 0.0816 0.2421 10533TIP3 H188173 5.427 2.696 9.675 -1.3744 -0.0866 -1.7604 10533TIP3 H288174 5.501 2.804 9.600 -0.0624 -0.1653 -0.6356 10534TIP3 OH288175 1.390 0.260 1.830 -0.0667 -0.1258 0.3958 10534TIP3 H188176 1.313 0.269 1.886 0.0593 -2.0832 0.9472 10534TIP3 H288177 1.459 0.307 1.877 -0.4364 -0.0972 0.9264 10535TIP3 OH288178 10.539 4.860 9.298 0.5901 -0.1232 0.0838 10535TIP3 H188179 10.468 4.796 9.298 0.6398 -0.1813 -0.4363 10535TIP3 H288180 10.541 4.894 9.209 0.6793 0.4797 0.3150 10536TIP3 OH288181 3.657 1.865 10.376 0.3208 0.0551 0.4246 10536TIP3 H188182 3.644 1.847 10.283 0.1461 1.7902 0.0796 10536TIP3 H288183 3.592 1.810 10.420 1.4384 -1.9673 -0.3293 10537TIP3 OH288184 2.984 1.039 1.954 0.0736 0.6494 0.3408 10537TIP3 H188185 2.950 0.960 1.911 1.4614 -0.8545 1.8421 10537TIP3 H288186 3.021 1.007 2.036 0.5875 2.9166 1.0584 10538TIP3 OH288187 10.687 1.978 0.407 0.0516 0.0894 0.5332 10538TIP3 H188188 10.728 1.935 0.482 0.1455 0.9197 0.9616 10538TIP3 H288189 10.730 1.940 0.330 -0.6862 -1.4491 0.8364 10539TIP3 OH288190 2.910 11.397 3.035 -0.0962 0.1376 -0.1318 10539TIP3 H188191 2.948 11.484 3.025 -1.6228 1.0983 1.7841 10539TIP3 H288192 2.966 11.354 3.100 0.0965 0.0153 -0.3744 10540TIP3 OH288193 5.513 5.891 3.507 -0.1945 0.2225 -0.7279 10540TIP3 H188194 5.591 5.848 3.543 -0.9652 -0.6964 -0.1060 10540TIP3 H288195 5.532 5.901 3.414 -0.2771 -2.1705 -1.0574 10541TIP3 OH288196 10.602 5.177 10.154 0.2843 -0.3562 -0.2588 10541TIP3 H188197 10.624 5.092 10.193 0.4809 -1.4596 -2.5764 10541TIP3 H288198 10.687 5.220 10.142 0.3109 -0.4299 -0.3363 10542TIP3 OH288199 7.788 0.363 0.186 0.2088 -0.0494 0.1275 10542TIP3 H188200 7.793 0.458 0.192 0.5660 0.0631 -1.4435 10542TIP3 H288201 7.869 0.337 0.143 -0.0562 -1.0179 0.1815 10543TIP3 OH288202 5.100 6.067 1.693 -0.1938 0.0544 0.5920 10543TIP3 H188203 5.125 6.155 1.719 -0.5842 -0.3510 2.4460 10543TIP3 H288204 5.013 6.078 1.653 -0.3501 0.4755 1.0398 10544TIP3 OH288205 1.338 1.819 12.940 -0.2739 0.2031 0.1853 10544TIP3 H188206 1.290 1.758 12.884 0.2375 0.4397 -0.5231 10544TIP3 H288207 1.419 1.773 12.961 -0.9877 -0.4015 1.7934 10545TIP3 OH288208 9.357 4.062 9.086 -0.5377 0.4609 0.0979 10545TIP3 H188209 9.359 3.968 9.103 -1.3286 0.4061 -0.0709 10545TIP3 H288210 9.390 4.102 9.166 -1.9580 0.1161 0.8887 10546TIP3 OH288211 4.611 4.184 11.445 -0.2574 -0.5396 0.1590 10546TIP3 H188212 4.680 4.242 11.414 -0.2884 -0.5966 -0.0217 10546TIP3 H288213 4.617 4.107 11.388 0.5867 -1.2566 1.1747 10547TIP3 OH288214 4.617 8.313 11.459 -0.5175 -0.5970 0.0645 10547TIP3 H188215 4.626 8.397 11.415 0.0416 -0.7678 -0.1511 10547TIP3 H288216 4.706 8.277 11.461 -1.0640 -2.3329 -2.1336 10548TIP3 OH288217 7.134 8.632 11.846 -0.1595 -0.5465 0.4108 10548TIP3 H188218 7.144 8.577 11.925 -2.7702 -1.8110 -0.0325 10548TIP3 H288219 7.207 8.605 11.789 0.1128 -1.6735 1.2516 10549TIP3 OH288220 6.324 10.641 11.770 -0.1925 0.3800 -0.3862 10549TIP3 H188221 6.352 10.575 11.707 -2.2906 0.6125 -1.6555 10549TIP3 H288222 6.337 10.724 11.724 -0.7269 0.6247 -0.1011 10550TIP3 OH288223 2.397 7.662 10.757 -0.2868 0.3278 -0.0225 10550TIP3 H188224 2.451 7.590 10.788 0.4117 0.1785 -1.4730 10550TIP3 H288225 2.453 7.739 10.765 0.0121 0.2413 -1.1290 10551TIP3 OH288226 1.814 3.835 9.395 0.2313 0.6642 -0.3984 10551TIP3 H188227 1.853 3.885 9.324 0.6556 2.8291 1.2598 10551TIP3 H288228 1.884 3.826 9.460 -0.3991 -0.4729 0.1678 10552TIP3 OH288229 9.223 1.025 12.461 0.2105 -0.0483 -0.0411 10552TIP3 H188230 9.257 1.015 12.549 2.7303 0.3973 -0.8999 10552TIP3 H288231 9.131 1.000 12.468 0.3486 -0.0577 2.6769 10553TIP3 OH288232 10.374 6.357 10.601 -0.3985 -0.0604 -0.7943 10553TIP3 H188233 10.307 6.346 10.534 -1.3605 -0.3585 0.1807 10553TIP3 H288234 10.401 6.448 10.594 -1.4216 0.2579 -0.7524 10554TIP3 OH288235 9.175 5.350 12.587 0.7874 -0.6118 0.1336 10554TIP3 H188236 9.233 5.413 12.631 0.5840 0.0188 -0.4771 10554TIP3 H288237 9.234 5.284 12.552 1.2482 0.4469 -1.1730 10555TIP3 OH288238 8.964 11.629 11.636 0.3765 -0.3865 -0.8273 10555TIP3 H188239 9.029 11.560 11.623 0.0506 -0.9616 0.4551 10555TIP3 H288240 8.880 11.583 11.641 0.2568 -0.0329 1.0444 10556TIP3 OH288241 4.080 5.529 13.532 -0.0938 -0.7237 -0.0571 10556TIP3 H188242 4.154 5.484 13.492 0.0834 -0.1135 -0.4343 10556TIP3 H288243 4.117 5.611 13.566 -0.7995 0.1747 -1.3626 10557TIP3 OH288244 2.764 7.532 12.706 -0.0658 -0.1895 0.5976 10557TIP3 H188245 2.779 7.569 12.794 -1.1184 2.0436 -0.0768 10557TIP3 H288246 2.818 7.587 12.648 -0.0896 -1.0586 -0.2696 10558TIP3 OH288247 7.782 4.362 0.547 0.1528 0.4127 0.0360 10558TIP3 H188248 7.697 4.395 0.517 -1.1071 -1.5324 1.2693 10558TIP3 H288249 7.785 4.271 0.517 2.3811 0.7548 -1.0220 10559TIP3 OH288250 5.171 2.973 13.398 -0.1453 -0.3643 0.3135 10559TIP3 H188251 5.208 2.962 13.310 0.1906 2.6479 -0.0183 10559TIP3 H288252 5.215 2.907 13.451 1.5415 -0.6009 -1.2720 10560TIP3 OH288253 0.626 3.508 11.032 0.5108 0.2509 -0.0848 10560TIP3 H188254 0.643 3.594 11.069 -0.0376 1.0502 -1.5907 10560TIP3 H288255 0.559 3.470 11.088 -1.6352 2.1721 -1.2081 10561TIP3 OH288256 11.247 4.748 10.552 0.4130 -1.1568 -0.1631 10561TIP3 H188257 11.296 4.829 10.565 -0.4376 -0.6052 -0.2848 10561TIP3 H288258 11.262 4.725 10.460 0.7025 -1.1744 -0.1132 10562TIP3 OH288259 8.835 3.210 10.331 0.4417 -0.7744 -0.6358 10562TIP3 H188260 8.900 3.280 10.326 -1.7819 1.4550 -0.2961 10562TIP3 H288261 8.859 3.150 10.261 1.2616 1.3997 -2.3357 10563TIP3 OH288262 2.706 4.034 12.012 0.1794 -0.3116 -0.0275 10563TIP3 H188263 2.648 4.067 12.081 -2.0487 -0.4176 -1.7018 10563TIP3 H288264 2.761 4.109 11.989 -0.6856 0.4361 0.2729 10564TIP3 OH288265 7.532 5.904 9.693 0.7338 -0.0664 -0.4958 10564TIP3 H188266 7.442 5.937 9.704 1.4369 1.6392 0.4552 10564TIP3 H288267 7.543 5.842 9.764 0.0720 -0.8924 -1.0860 10565TIP3 OH288268 10.989 11.569 12.499 0.1079 0.0220 0.2768 10565TIP3 H188269 10.935 11.496 12.468 0.9189 -0.4432 -0.0607 10565TIP3 H288270 11.019 11.541 12.585 0.8612 -0.2977 -0.0761 10566TIP3 OH288271 7.643 9.618 3.785 -0.3888 -0.2739 -0.8016 10566TIP3 H188272 7.720 9.640 3.733 -2.3595 0.3883 -3.7518 10566TIP3 H288273 7.597 9.553 3.731 -1.0457 -2.0477 1.7281 10567TIP3 OH288274 6.039 11.352 11.695 -0.5195 0.0076 0.7267 10567TIP3 H188275 6.095 11.396 11.631 0.3064 1.1733 2.1842 10567TIP3 H288276 6.011 11.272 11.651 2.2386 -0.6189 -0.1357 10568TIP3 OH288277 0.514 5.706 13.048 -0.1363 -0.0740 -0.1075 10568TIP3 H188278 0.457 5.769 13.004 -0.9611 -0.1694 0.7922 10568TIP3 H288279 0.515 5.630 12.990 0.3522 0.5102 -0.8888 10569TIP3 OH288280 0.965 7.654 3.718 -0.6804 0.7388 -0.4935 10569TIP3 H188281 0.970 7.730 3.776 0.3661 -0.5068 1.1682 10569TIP3 H288282 1.056 7.633 3.697 -0.8323 -0.8245 0.2242 10570TIP3 OH288283 1.393 0.573 4.538 0.1782 0.0877 0.6282 10570TIP3 H188284 1.315 0.596 4.589 -0.7432 0.8003 -1.0444 10570TIP3 H288285 1.460 0.634 4.570 -0.3852 0.5474 0.9596 10571TIP3 OH288286 9.963 2.989 3.634 0.6152 -0.1539 -0.1681 10571TIP3 H188287 9.978 2.991 3.539 1.1959 0.4524 -0.0745 10571TIP3 H288288 9.931 3.078 3.654 1.4069 0.0210 0.3404 10572TIP3 OH288289 2.845 3.161 11.276 -0.3364 0.3350 0.3696 10572TIP3 H188290 2.874 3.073 11.252 -0.6679 0.1579 0.6202 10572TIP3 H288291 2.829 3.204 11.192 -0.7584 -0.0405 0.2512 10573TIP3 OH288292 6.949 0.107 2.399 -0.4265 0.7315 0.0588 10573TIP3 H188293 6.918 0.115 2.309 1.1030 1.0050 -0.4805 10573TIP3 H288294 6.968 0.014 2.410 -0.6828 0.6865 0.1288 10574TIP3 OH288295 9.200 5.191 11.725 0.6107 -0.3151 -0.0613 10574TIP3 H188296 9.192 5.274 11.679 -0.5110 0.6130 1.6772 10574TIP3 H288297 9.115 5.148 11.712 0.4229 -0.2172 0.8051 10575TIP3 OH288298 2.644 2.617 12.959 -0.4411 -0.3817 0.0373 10575TIP3 H188299 2.577 2.556 12.991 -0.0631 -1.0177 -0.3766 10575TIP3 H288300 2.653 2.596 12.866 1.1900 -1.1369 0.3332 10576TIP3 OH288301 1.470 9.610 12.963 -0.0061 -0.0298 -0.5792 10576TIP3 H188302 1.498 9.592 13.053 1.6012 -0.6877 -1.1745 10576TIP3 H288303 1.418 9.534 12.939 1.2773 -0.8639 -0.8571 10577TIP3 OH288304 4.131 5.048 9.690 -0.1040 -0.4368 0.0433 10577TIP3 H188305 4.102 5.137 9.709 0.1222 -0.6057 1.3191 10577TIP3 H288306 4.207 5.058 9.633 1.1550 0.3274 1.7469 10578TIP3 OH288307 1.808 5.960 1.033 0.3813 0.3325 0.2545 10578TIP3 H188308 1.852 5.993 1.111 1.4745 0.3849 -0.3662 10578TIP3 H288309 1.757 6.034 1.001 -0.8195 0.0485 1.4062 10579TIP3 OH288310 5.091 6.094 10.400 -0.1300 -0.3236 -0.4717 10579TIP3 H188311 5.171 6.146 10.394 1.0853 -2.0880 -0.4148 10579TIP3 H288312 5.060 6.087 10.310 -2.3929 3.4073 -0.1865 10580TIP3 OH288313 5.919 0.915 12.621 -0.5570 0.4510 0.5938 10580TIP3 H188314 5.938 1.003 12.588 2.1162 -0.8704 -1.8205 10580TIP3 H288315 5.856 0.880 12.559 -0.5565 0.2043 0.7338 10581TIP3 OH288316 8.668 6.039 1.474 -0.6395 -0.0861 0.7841 10581TIP3 H188317 8.692 6.097 1.545 -0.4538 1.2515 -0.3270 10581TIP3 H288318 8.584 6.073 1.442 0.0601 0.3696 -0.6622 10582TIP3 OH288319 9.633 1.439 11.327 0.1528 -0.2348 0.3128 10582TIP3 H188320 9.617 1.350 11.297 2.3481 -0.3086 -0.8784 10582TIP3 H288321 9.623 1.436 11.422 0.1994 -1.7453 0.2865 10583TIP3 OH288322 4.340 11.174 12.791 -0.0001 0.0142 -0.5469 10583TIP3 H188323 4.370 11.131 12.871 0.6602 -2.1624 -1.8821 10583TIP3 H288324 4.264 11.225 12.818 0.9717 0.3909 1.6850 10584TIP3 OH288325 2.059 8.538 9.615 0.3306 0.4619 0.2312 10584TIP3 H188326 1.991 8.470 9.612 -2.3333 2.9359 0.5791 10584TIP3 H288327 2.022 8.611 9.565 1.7710 2.7468 2.2864 10585TIP3 OH288328 5.701 10.402 4.248 -0.7038 -0.4098 0.6475 10585TIP3 H188329 5.620 10.451 4.234 -0.7437 -1.1417 -2.2125 10585TIP3 H288330 5.768 10.453 4.203 -0.1918 -1.4437 0.2090 10586TIP3 OH288331 10.222 2.751 12.883 -0.1143 -0.1618 0.3568 10586TIP3 H188332 10.285 2.681 12.897 -0.7939 -1.3767 -2.1115 10586TIP3 H288333 10.173 2.756 12.965 1.9376 -0.4156 1.6786 10587TIP3 OH288334 11.394 6.205 13.410 0.0475 -0.9249 0.1688 10587TIP3 H188335 11.474 6.255 13.397 0.0083 -0.8946 0.0438 10587TIP3 H288336 11.330 6.247 13.353 0.1201 -1.3564 -0.2391 10588TIP3 OH288337 3.410 4.291 4.736 -0.1041 0.0779 0.0325 10588TIP3 H188338 3.439 4.292 4.828 0.5933 -1.6580 -0.1349 10588TIP3 H288339 3.392 4.199 4.718 0.2756 0.3222 -1.7270 10589TIP3 OH288340 9.258 3.803 9.839 -0.6714 -0.4572 0.4546 10589TIP3 H188341 9.178 3.764 9.804 -0.2154 -1.3331 0.3371 10589TIP3 H288342 9.322 3.794 9.767 -0.3309 -0.2449 0.7268 10590TIP3 OH288343 3.817 5.362 4.445 0.0250 0.3066 -0.4658 10590TIP3 H188344 3.872 5.293 4.481 0.6150 0.2966 -1.3406 10590TIP3 H288345 3.826 5.436 4.505 -0.2614 -0.2218 0.2359 10591TIP3 OH288346 5.499 1.905 3.716 0.7602 0.0630 -0.2292 10591TIP3 H188347 5.490 1.813 3.689 2.5369 -0.3705 0.4986 10591TIP3 H288348 5.421 1.948 3.680 0.6982 -1.3893 -1.9860 10592TIP3 OH288349 1.060 8.776 11.187 0.3910 -0.1550 0.0417 10592TIP3 H188350 1.120 8.708 11.157 -0.0627 0.2354 -1.8892 10592TIP3 H288351 1.113 8.833 11.242 1.7041 -0.0571 -1.2768 10593TIP3 OH288352 6.146 3.168 0.406 0.3546 -0.2356 -0.3494 10593TIP3 H188353 6.149 3.246 0.462 -0.0846 0.0917 -0.7754 10593TIP3 H288354 6.205 3.106 0.449 1.3988 0.6378 -0.4661 10594TIP3 OH288355 9.707 3.102 10.449 -0.0182 -0.5084 -0.6424 10594TIP3 H188356 9.757 3.026 10.479 -0.6913 -1.9699 -2.9369 10594TIP3 H288357 9.768 3.152 10.395 0.1207 0.0204 -0.0061 10595TIP3 OH288358 7.076 6.863 13.285 -0.5291 -0.1659 0.0899 10595TIP3 H188359 7.131 6.798 13.241 -0.5078 -0.9500 1.2264 10595TIP3 H288360 7.011 6.812 13.333 -1.6184 0.7206 -0.3968 10596TIP3 OH288361 0.876 4.616 11.986 0.5777 0.1826 -0.4695 10596TIP3 H188362 0.835 4.620 11.900 -0.8042 -0.4562 0.1244 10596TIP3 H288363 0.817 4.561 12.038 0.4471 1.9448 1.3679 10597TIP3 OH288364 8.047 0.166 11.362 0.4867 -0.0871 -0.4194 10597TIP3 H188365 8.101 0.133 11.433 0.1706 0.0547 -0.1100 10597TIP3 H288366 8.085 0.251 11.341 -0.4212 0.6378 0.7223 10598TIP3 OH288367 9.520 0.938 11.583 -0.7356 1.2826 0.3840 10598TIP3 H188368 9.570 0.880 11.526 1.3209 1.2684 2.0493 10598TIP3 H288369 9.429 0.917 11.565 -0.1177 -0.4496 -1.0726 10599TIP3 OH288370 8.935 7.821 9.382 0.3727 0.0945 0.1146 10599TIP3 H188371 8.967 7.739 9.345 0.9267 0.7419 -0.8783 10599TIP3 H288372 8.978 7.889 9.331 -1.3334 1.0126 -0.1590 10600TIP3 OH288373 8.624 0.784 0.244 -0.4377 -0.1758 0.0137 10600TIP3 H188374 8.612 0.735 0.163 0.6940 0.2256 -0.4084 10600TIP3 H288375 8.639 0.717 0.311 1.5420 -0.4379 -0.6318 10601TIP3 OH288376 9.624 10.016 12.171 -0.1476 -0.6752 0.1192 10601TIP3 H188377 9.644 10.109 12.184 -0.2472 -0.9152 2.6066 10601TIP3 H288378 9.686 9.987 12.104 0.9667 0.8384 0.4392 10602TIP3 OH288379 5.520 7.194 12.388 -0.4244 -0.2648 -0.0005 10602TIP3 H188380 5.450 7.193 12.322 1.9160 -0.3870 -2.7002 10602TIP3 H288381 5.594 7.152 12.345 1.3066 -0.3019 2.7640 10603TIP3 OH288382 10.960 2.278 10.820 0.2445 -0.2702 0.0480 10603TIP3 H188383 10.917 2.353 10.860 0.1786 -0.3149 0.0612 10603TIP3 H288384 10.959 2.210 10.887 -0.3128 -0.5089 -0.2003 10604TIP3 OH288385 5.203 9.782 11.238 0.0057 0.2608 -0.3326 10604TIP3 H188386 5.255 9.745 11.167 -1.0056 -0.5023 -0.6979 10604TIP3 H288387 5.184 9.707 11.295 1.3922 0.9642 1.1621 10605TIP3 OH288388 1.625 1.244 13.533 -1.0893 -0.4438 -0.1789 10605TIP3 H188389 1.551 1.274 13.480 -0.1501 -0.6624 -1.6987 10605TIP3 H288390 1.702 1.275 13.485 -0.1750 0.7619 1.9411 10606TIP3 OH288391 7.409 4.871 0.983 -0.1299 -0.5353 0.0469 10606TIP3 H188392 7.360 4.832 1.056 -0.5739 -0.8369 -0.4049 10606TIP3 H288393 7.350 4.938 0.949 0.0418 -0.4553 -0.0891 10607TIP3 OH288394 4.756 2.521 8.331 -0.0017 0.4792 0.2399 10607TIP3 H188395 4.799 2.606 8.337 0.3679 0.3120 -0.0083 10607TIP3 H288396 4.810 2.463 8.385 0.6528 0.0425 -0.8560 10608TIP3 OH288397 7.174 4.225 10.957 0.0528 -0.0866 0.0637 10608TIP3 H188398 7.237 4.292 10.986 0.4597 -1.2641 2.0479 10608TIP3 H288399 7.147 4.254 10.870 0.7247 2.2959 0.5795 10609TIP3 OH288400 9.303 10.222 3.288 -0.1329 -0.3416 0.1008 10609TIP3 H188401 9.347 10.236 3.371 -2.3134 -0.6590 1.3656 10609TIP3 H288402 9.355 10.152 3.246 0.5689 -0.7090 1.5109 10610TIP3 OH288403 9.221 4.571 8.937 0.4089 0.6117 -0.4189 10610TIP3 H188404 9.174 4.581 9.020 -0.6154 2.2092 -1.1468 10610TIP3 H288405 9.305 4.531 8.962 0.7824 2.4755 1.6141 10611TIP3 OH288406 8.737 8.663 2.738 -0.4321 -0.0185 0.1427 10611TIP3 H188407 8.726 8.570 2.759 1.0243 -0.0091 1.0726 10611TIP3 H288408 8.729 8.708 2.823 1.5195 0.4294 0.1309 10612TIP3 OH288409 9.347 9.257 0.067 0.1831 -0.0233 0.1514 10612TIP3 H188410 9.352 9.311 0.146 -0.4488 1.0762 -0.5409 10612TIP3 H288411 9.255 9.262 0.040 0.4695 -0.0698 -0.8686 10613TIP3 OH288412 4.000 7.400 1.761 0.5926 0.0069 -0.5669 10613TIP3 H188413 3.912 7.430 1.783 -0.9138 -2.7797 -2.1650 10613TIP3 H288414 4.029 7.460 1.692 -0.3630 0.5173 -0.5405 10614TIP3 OH288415 6.407 1.166 11.063 0.5792 -0.1276 0.3044 10614TIP3 H188416 6.493 1.205 11.049 0.7706 -1.2196 -2.0175 10614TIP3 H288417 6.423 1.072 11.063 -0.7059 -0.4124 -1.5653 10615TIP3 OH288418 8.410 9.624 9.176 -0.5736 -0.3012 -0.3885 10615TIP3 H188419 8.355 9.574 9.236 -2.0042 -0.5051 -1.8114 10615TIP3 H288420 8.349 9.657 9.110 0.2669 3.3126 0.4072 10616TIP3 OH288421 5.660 11.034 12.878 0.3544 -0.6085 -0.1867 10616TIP3 H188422 5.699 11.106 12.927 -3.1414 1.5362 -0.1842 10616TIP3 H288423 5.635 10.969 12.944 2.5237 -1.4013 -0.0741 10617TIP3 OH288424 3.698 5.594 12.280 -0.7221 0.4718 0.0895 10617TIP3 H188425 3.631 5.638 12.332 -0.7234 0.7915 -0.1762 10617TIP3 H288426 3.721 5.516 12.331 0.1179 1.3818 1.1397 10618TIP3 OH288427 5.762 3.549 3.660 -0.1226 0.6089 -0.1351 10618TIP3 H188428 5.809 3.501 3.728 0.3345 0.0613 -0.8265 10618TIP3 H288429 5.672 3.518 3.666 0.2426 -0.6330 -0.8177 10619TIP3 OH288430 6.612 3.842 8.711 -0.4533 -0.1757 0.2054 10619TIP3 H188431 6.631 3.936 8.709 -1.1690 0.0026 1.0956 10619TIP3 H288432 6.675 3.806 8.774 0.0227 -0.3433 -0.3660 10620TIP3 OH288433 11.470 2.850 10.829 -0.1124 -0.1920 -0.2420 10620TIP3 H188434 11.464 2.789 10.755 -2.5177 0.6737 -0.8589 10620TIP3 H288435 11.426 2.805 10.901 -0.5722 0.2075 -0.2687 10621TIP3 OH288436 6.392 2.872 11.602 0.2968 0.5298 0.4003 10621TIP3 H188437 6.304 2.882 11.639 0.6032 -1.7351 1.9821 10621TIP3 H288438 6.425 2.792 11.642 3.2029 1.4444 0.0527 10622TIP3 OH288439 3.837 1.185 10.480 -0.0464 -0.2203 -0.2094 10622TIP3 H188440 3.743 1.194 10.469 -0.1562 -1.1735 -0.1308 10622TIP3 H288441 3.861 1.256 10.541 -0.9212 -0.7633 0.8059 10623TIP3 OH288442 3.721 1.149 10.899 -0.4649 -0.3349 -0.0563 10623TIP3 H188443 3.811 1.122 10.879 -0.6465 -0.0224 -1.3921 10623TIP3 H288444 3.666 1.079 10.862 -0.8051 0.0508 -0.2927 10624TIP3 OH288445 10.004 9.967 10.294 0.1366 -0.2360 0.3306 10624TIP3 H188446 10.032 10.014 10.216 2.2331 -1.5704 0.1835 10624TIP3 H288447 9.909 9.978 10.296 0.2402 1.5107 -1.2603 10625TIP3 OH288448 6.213 3.266 10.155 -0.1331 0.0749 0.1718 10625TIP3 H188449 6.278 3.336 10.155 2.1419 -1.9228 0.5166 10625TIP3 H288450 6.159 3.284 10.077 1.7990 0.9616 -1.0348 10626TIP3 OH288451 9.595 7.575 1.997 0.5061 0.0439 -0.7697 10626TIP3 H188452 9.668 7.556 1.938 0.9741 -0.3291 -0.0903 10626TIP3 H288453 9.518 7.582 1.940 0.9380 -0.3402 -1.4085 10627TIP3 OH288454 5.676 1.402 3.197 -0.0745 -0.8876 -0.2732 10627TIP3 H188455 5.648 1.319 3.160 0.4072 -1.2624 0.1762 10627TIP3 H288456 5.694 1.382 3.289 0.8387 -0.4824 -0.3528 10628TIP3 OH288457 6.915 0.913 1.618 0.5238 0.2978 0.5931 10628TIP3 H188458 6.819 0.912 1.610 0.5965 1.2648 -0.8659 10628TIP3 H288459 6.946 0.902 1.528 1.7688 1.0422 0.9144 10629TIP3 OH288460 7.197 10.255 11.222 -1.1967 -0.5916 0.0548 10629TIP3 H188461 7.188 10.160 11.215 -0.3516 -0.6299 -0.6611 10629TIP3 H288462 7.136 10.280 11.292 -0.1654 -1.8710 1.4826 10630TIP3 OH288463 7.192 7.991 9.467 0.4638 -0.1250 0.6431 10630TIP3 H188464 7.207 8.051 9.393 -0.7835 0.5928 0.9519 10630TIP3 H288465 7.280 7.970 9.498 0.9414 1.6013 0.5636 10631TIP3 OH288466 10.564 0.216 0.942 0.6383 -0.4057 0.7666 10631TIP3 H188467 10.516 0.228 0.860 -0.2342 1.6909 1.5264 10631TIP3 H288468 10.509 0.158 0.994 -0.3950 0.7967 1.0565 10632TIP3 OH288469 7.319 3.144 10.535 0.0115 0.2661 0.3900 10632TIP3 H188470 7.346 3.236 10.530 -0.5055 0.4474 0.8553 10632TIP3 H288471 7.290 3.132 10.625 0.3672 -0.4408 0.4103 10633TIP3 OH288472 7.167 4.481 11.473 -0.1556 -0.3606 0.4207 10633TIP3 H188473 7.110 4.549 11.509 0.1549 0.6812 -0.9729 10633TIP3 H288474 7.138 4.471 11.383 1.1278 -0.6314 0.0212 10634TIP3 OH288475 4.664 3.891 1.603 -0.3480 -0.1170 0.3906 10634TIP3 H188476 4.616 3.854 1.677 -1.6711 -0.4410 -0.5868 10634TIP3 H288477 4.627 3.847 1.526 -1.5929 2.7532 -0.8091 10635TIP3 OH288478 3.809 6.928 3.664 0.6894 0.9652 -0.1996 10635TIP3 H188479 3.804 6.910 3.570 0.5153 3.1869 -0.6893 10635TIP3 H288480 3.718 6.927 3.694 0.8201 -0.8222 0.2138 10636TIP3 OH288481 9.689 1.062 9.924 0.1399 -0.0748 0.2135 10636TIP3 H188482 9.633 1.011 9.982 -1.4988 2.7380 1.2745 10636TIP3 H288483 9.756 1.098 9.982 -1.2106 2.3450 0.3625 10637TIP3 OH288484 0.111 10.060 11.226 -0.6813 0.8255 -0.3453 10637TIP3 H188485 0.203 10.082 11.236 -0.8076 2.2877 -1.9877 10637TIP3 H288486 0.107 10.009 11.145 -1.2969 0.5851 -0.1719 10638TIP3 OH288487 5.479 11.328 9.600 -0.2372 0.6423 0.4013 10638TIP3 H188488 5.429 11.392 9.548 0.1114 0.2254 -0.4794 10638TIP3 H288489 5.568 11.363 9.602 0.0986 -0.0754 -0.6050 10639TIP3 OH288490 8.104 11.423 10.048 0.5129 0.2361 0.0165 10639TIP3 H188491 8.116 11.517 10.034 0.2675 0.4733 1.3089 10639TIP3 H288492 8.077 11.415 10.139 0.0899 -1.0592 -0.1956 10640TIP3 OH288493 9.296 1.355 2.542 -0.5937 0.7043 0.0714 10640TIP3 H188494 9.389 1.361 2.563 -0.3658 2.5294 -1.1938 10640TIP3 H288495 9.277 1.436 2.494 -2.2309 -0.7622 -1.9849 10641TIP3 OH288496 5.690 7.292 11.958 -0.4748 -0.0992 -0.0416 10641TIP3 H188497 5.749 7.343 11.903 -1.5857 1.2576 -0.0137 10641TIP3 H288498 5.702 7.328 12.046 1.3993 -2.3481 0.7408 10642TIP3 OH288499 11.199 7.293 11.972 0.4337 0.4089 -0.1234 10642TIP3 H188500 11.261 7.239 11.923 -0.4964 -0.9139 0.0704 10642TIP3 H288501 11.209 7.263 12.063 -0.0609 0.5948 -0.0068 10643TIP3 OH288502 3.777 3.043 12.138 -0.0400 0.4233 -0.2612 10643TIP3 H188503 3.718 3.112 12.168 1.1493 2.2054 -1.7966 10643TIP3 H288504 3.825 3.016 12.217 -0.4026 1.4796 0.3361 10644TIP3 OH288505 6.954 1.388 4.648 0.4279 -0.2371 0.1274 10644TIP3 H188506 7.012 1.459 4.675 0.0173 0.4911 -0.8607 10644TIP3 H288507 6.971 1.318 4.712 1.2468 0.5286 0.7779 10645TIP3 OH288508 9.035 1.349 12.198 0.7143 -0.3844 -0.5136 10645TIP3 H188509 9.120 1.354 12.241 0.2859 1.0791 0.2117 10645TIP3 H288510 9.047 1.398 12.116 1.0428 -1.7111 -1.2961 10646TIP3 OH288511 7.638 0.070 0.410 -0.2357 -0.0295 0.1898 10646TIP3 H188512 7.642 0.161 0.439 1.2309 0.4111 -1.2086 10646TIP3 H288513 7.728 0.038 0.418 -0.3560 -0.7606 -1.0327 10647TIP3 OH288514 0.515 2.197 9.246 0.3538 -0.0094 0.0968 10647TIP3 H188515 0.514 2.280 9.294 0.2380 -0.7574 1.4521 10647TIP3 H288516 0.475 2.217 9.162 0.6830 1.3878 0.2482 10648TIP3 OH288517 2.042 9.360 10.651 0.4504 0.0026 0.5435 10648TIP3 H188518 2.136 9.354 10.635 0.7017 1.5023 1.2847 10648TIP3 H288519 2.015 9.440 10.605 -0.0616 0.6862 1.9629 10649TIP3 OH288520 6.170 3.878 8.739 -0.1356 -0.0984 -0.1386 10649TIP3 H188521 6.088 3.900 8.784 0.3171 -1.7711 1.6343 10649TIP3 H288522 6.142 3.837 8.657 -1.0140 0.9029 -0.3620 10650TIP3 OH288523 4.360 5.800 11.726 0.2075 0.3650 -0.3531 10650TIP3 H188524 4.354 5.859 11.802 0.1107 -0.2718 0.1403 10650TIP3 H288525 4.270 5.769 11.714 0.0810 1.0127 -1.1831 10651TIP3 OH288526 10.533 3.409 3.207 0.7044 -0.6801 -0.2314 10651TIP3 H188527 10.443 3.442 3.214 0.3542 -1.7416 0.6902 10651TIP3 H288528 10.524 3.328 3.157 1.3147 -0.2538 -1.0517 10652TIP3 OH288529 5.231 0.772 0.490 -0.8890 0.0357 0.1098 10652TIP3 H188530 5.189 0.836 0.432 1.0362 0.8053 -0.4944 10652TIP3 H288531 5.247 0.820 0.571 -0.9474 -0.1873 0.2544 10653TIP3 OH288532 7.988 5.919 11.382 -0.7659 0.3805 -0.1255 10653TIP3 H188533 8.006 5.867 11.304 -0.2679 1.0835 -0.4904 10653TIP3 H288534 8.061 5.980 11.388 -0.9322 0.5098 0.7481 10654TIP3 OH288535 1.645 11.492 9.018 0.1453 -0.3787 0.0924 10654TIP3 H188536 1.599 11.411 8.998 0.0493 -0.0085 -1.3108 10654TIP3 H288537 1.737 11.466 9.030 0.4691 -0.5044 -2.2215 10655TIP3 OH288538 4.722 3.103 11.869 0.1830 0.0234 0.4858 10655TIP3 H188539 4.796 3.068 11.818 -1.1634 -0.3958 -1.2537 10655TIP3 H288540 4.729 3.059 11.954 1.7903 -0.1809 0.2806 10656TIP3 OH288541 3.859 2.467 12.586 -0.3053 -0.8353 0.5968 10656TIP3 H188542 3.859 2.557 12.621 -0.5893 -0.5224 -0.1847 10656TIP3 H288543 3.817 2.415 12.654 -2.7368 0.1108 -0.1046 10657TIP3 OH288544 10.122 11.241 0.035 0.4644 -0.0475 -0.1628 10657TIP3 H188545 10.050 11.296 0.004 -0.7023 -2.3325 -1.7624 10657TIP3 H288546 10.081 11.179 0.095 1.6150 0.2780 1.0089 10658TIP3 OH288547 4.375 10.073 11.978 0.1810 -0.1875 0.2446 10658TIP3 H188548 4.399 9.983 12.000 0.1832 -0.9954 -2.7470 10658TIP3 H288549 4.356 10.071 11.885 -1.2085 2.6567 0.3716 10659TIP3 OH288550 1.137 2.617 4.150 0.5713 -0.1480 1.0621 10659TIP3 H188551 1.042 2.627 4.149 0.5380 -0.2679 2.1144 10659TIP3 H288552 1.170 2.704 4.128 0.2303 -0.2905 -0.1006 10660TIP3 OH288553 4.301 1.601 9.564 -0.8246 -0.1253 0.0675 10660TIP3 H188554 4.383 1.647 9.547 -1.0836 -0.1653 -1.3278 10660TIP3 H288555 4.299 1.593 9.660 -0.0719 1.4507 0.2523 10661TIP3 OH288556 5.820 10.958 8.926 -0.0226 -0.2501 -0.3312 10661TIP3 H188557 5.744 10.981 8.873 0.1578 1.3958 0.0652 10661TIP3 H288558 5.895 10.983 8.873 0.2045 -0.3470 -0.0608 10662TIP3 OH288559 9.709 7.656 10.817 -0.0641 -0.3530 0.4601 10662TIP3 H188560 9.685 7.564 10.809 0.0699 -0.3999 0.5928 10662TIP3 H288561 9.663 7.699 10.745 0.6169 -0.6680 -0.1675 10663TIP3 OH288562 3.855 3.977 13.195 -0.1425 0.2527 0.2206 10663TIP3 H188563 3.766 3.944 13.208 0.6596 -1.6797 1.2460 10663TIP3 H288564 3.868 4.040 13.267 -0.4883 0.1364 0.3864 10664TIP3 OH288565 4.796 8.229 9.239 -0.3610 -0.4065 0.2326 10664TIP3 H188566 4.746 8.291 9.186 0.9703 1.6601 1.2698 10664TIP3 H288567 4.814 8.275 9.320 0.7690 -2.1431 1.0273 10665TIP3 OH288568 3.373 2.907 2.591 -0.1244 0.1806 0.1442 10665TIP3 H188569 3.343 2.938 2.676 0.4338 1.2533 -0.0288 10665TIP3 H288570 3.467 2.924 2.592 0.0292 -0.6098 -0.3565 10666TIP3 OH288571 1.655 1.791 11.689 0.0167 -0.4706 0.6781 10666TIP3 H188572 1.622 1.879 11.673 -0.7796 -0.7005 1.0052 10666TIP3 H288573 1.742 1.790 11.649 0.1513 0.5469 0.9267 10667TIP3 OH288574 7.802 6.046 11.843 -0.1229 0.0892 -1.1367 10667TIP3 H188575 7.846 6.093 11.772 2.3386 -1.9390 -1.1009 10667TIP3 H288576 7.836 6.085 11.923 -0.7335 0.5200 -1.0862 10668TIP3 OH288577 2.802 4.647 13.567 -0.4231 0.0332 -0.1298 10668TIP3 H188578 2.758 4.606 13.493 0.1607 -0.9751 0.0596 10668TIP3 H288579 2.732 4.689 13.617 -1.0126 -0.5453 -0.4583 10669TIP3 OH288580 10.019 3.553 9.759 0.0769 -0.2137 0.4973 10669TIP3 H188581 9.985 3.482 9.814 0.6029 0.4386 1.7183 10669TIP3 H288582 10.113 3.556 9.780 0.2131 0.2934 -0.1639 10670TIP3 OH288583 5.580 8.893 11.809 -0.1055 0.2242 0.4208 10670TIP3 H188584 5.631 8.856 11.881 0.4106 -0.4026 -0.2458 10670TIP3 H288585 5.644 8.903 11.738 -0.9360 -0.7855 -0.5010 10671TIP3 OH288586 5.525 8.898 9.871 0.2516 -0.5591 -0.4724 10671TIP3 H188587 5.583 8.943 9.933 -0.8647 -1.5917 1.4265 10671TIP3 H288588 5.437 8.923 9.898 -0.2741 -0.9281 -1.7755 10672TIP3 OH288589 3.681 3.879 10.530 -0.5702 0.2683 0.0879 10672TIP3 H188590 3.680 3.921 10.444 -1.3902 1.7631 0.7785 10672TIP3 H288591 3.651 3.790 10.514 0.6753 0.0730 -1.3677 10673TIP3 OH288592 6.532 5.007 11.190 0.2979 0.3816 0.7428 10673TIP3 H188593 6.578 4.998 11.274 1.6153 -1.9405 -0.1086 10673TIP3 H288594 6.602 4.999 11.124 -0.7784 1.5472 -0.6096 10674TIP3 OH288595 10.847 6.030 1.090 -0.1314 0.0837 -0.3314 10674TIP3 H188596 10.880 6.013 1.002 0.5203 1.7184 -0.4410 10674TIP3 H288597 10.751 6.033 1.079 -0.0263 1.1596 -1.1908 10675TIP3 OH288598 3.783 -0.002 11.878 -0.0098 -0.3156 -0.4011 10675TIP3 H188599 3.706 0.007 11.934 0.8731 0.0638 0.7840 10675TIP3 H288600 3.771 0.065 11.810 -0.7822 -0.3590 -0.3208 10676TIP3 OH288601 10.115 5.154 11.865 0.2326 0.0777 -0.2411 10676TIP3 H188602 10.080 5.132 11.951 0.2944 0.8445 -0.0059 10676TIP3 H288603 10.042 5.195 11.818 0.4284 0.4202 -0.2497 10677TIP3 OH288604 11.170 1.054 12.738 0.0742 -0.5100 -0.1309 10677TIP3 H188605 11.159 0.988 12.806 0.6958 0.5156 0.9970 10677TIP3 H288606 11.096 1.113 12.749 1.0505 0.5811 0.7462 10678TIP3 OH288607 0.481 7.060 4.410 -0.1906 -0.0583 0.6443 10678TIP3 H188608 0.510 6.997 4.344 -1.5223 0.7493 -0.7573 10678TIP3 H288609 0.449 7.006 4.482 1.0916 -0.9601 0.5754 10679TIP3 OH288610 1.965 4.983 11.471 0.0055 0.1319 -0.4376 10679TIP3 H188611 1.973 4.928 11.393 2.4624 0.2257 -0.3498 10679TIP3 H288612 2.055 4.992 11.503 -0.9752 -0.6148 2.9378 10680TIP3 OH288613 6.976 7.600 1.469 0.2853 0.0388 0.0652 10680TIP3 H188614 7.041 7.649 1.520 -0.8596 0.8051 0.8254 10680TIP3 H288615 6.967 7.516 1.515 0.4557 0.0790 0.1718 10681TIP3 OH288616 3.888 1.396 4.209 0.1257 0.0369 0.0940 10681TIP3 H188617 3.916 1.431 4.293 1.3770 -1.4976 0.3567 10681TIP3 H288618 3.962 1.342 4.179 -0.4730 0.1825 -1.7668 10682TIP3 OH288619 2.863 0.442 12.660 -0.3427 -0.0351 -0.6768 10682TIP3 H188620 2.800 0.423 12.591 -1.0592 2.5499 -0.8415 10682TIP3 H288621 2.809 0.472 12.734 0.5929 0.7595 -0.2892 10683TIP3 OH288622 10.352 3.272 11.623 0.1708 0.6743 -0.0646 10683TIP3 H188623 10.280 3.333 11.603 -0.4669 -0.1631 -0.4156 10683TIP3 H288624 10.413 3.323 11.675 0.3402 2.0309 -1.5213 10684TIP3 OH288625 4.883 10.043 3.122 -0.8181 0.1740 0.8050 10684TIP3 H188626 4.977 10.060 3.109 -0.9981 0.5859 0.0140 10684TIP3 H288627 4.881 9.959 3.169 -0.0777 -0.4215 -0.1811 10685TIP3 OH288628 8.493 10.599 12.233 0.4524 -0.0861 0.2607 10685TIP3 H188629 8.435 10.571 12.304 0.0751 0.4470 0.1661 10685TIP3 H288630 8.502 10.521 12.178 -0.7617 0.0115 -0.1156 10686TIP3 OH288631 1.669 3.546 3.065 0.7103 0.6948 -0.1812 10686TIP3 H188632 1.653 3.592 2.983 -1.6632 0.8853 0.3282 10686TIP3 H288633 1.746 3.491 3.047 -0.1410 0.2129 -2.7286 10687TIP3 OH288634 4.657 10.745 9.785 0.1895 0.4216 0.2441 10687TIP3 H188635 4.623 10.798 9.857 1.2310 -0.8187 1.7217 10687TIP3 H288636 4.620 10.658 9.801 0.6129 0.0785 -0.6055 10688TIP3 OH288637 8.251 3.461 1.028 -0.5243 -0.4412 0.1347 10688TIP3 H188638 8.325 3.523 1.031 -0.7344 -0.1691 -0.2331 10688TIP3 H288639 8.281 3.391 0.971 0.1567 -1.2752 1.4580 10689TIP3 OH288640 2.564 7.244 3.744 0.2858 0.2490 -0.9185 10689TIP3 H188641 2.505 7.302 3.697 -2.0501 0.0668 1.5891 10689TIP3 H288642 2.636 7.300 3.773 -1.3751 1.7520 0.5141 10690TIP3 OH288643 10.217 1.575 9.366 -0.0316 -0.3041 0.2245 10690TIP3 H188644 10.146 1.601 9.307 1.5311 -0.0487 -1.6496 10690TIP3 H288645 10.213 1.479 9.367 -1.0302 -0.2668 0.9838 10691TIP3 OH288646 6.643 10.671 1.851 0.2394 -0.1933 0.1382 10691TIP3 H188647 6.607 10.637 1.933 -2.2521 0.9264 -0.4026 10691TIP3 H288648 6.712 10.731 1.879 0.6395 -1.1495 1.3128 10692TIP3 OH288649 11.476 4.312 0.219 -0.2643 -0.1279 0.0405 10692TIP3 H188650 11.505 4.334 0.130 -0.6015 1.6855 0.3507 10692TIP3 H288651 11.419 4.384 0.244 0.3931 -0.2433 2.0085 10693TIP3 OH288652 4.556 11.509 13.104 -0.0852 -0.6104 0.1403 10693TIP3 H188653 4.481 11.451 13.112 -0.6168 0.1349 0.7911 10693TIP3 H288654 4.620 11.460 13.053 -0.7425 -1.5283 0.1816 10694TIP3 OH288655 6.810 5.230 10.279 0.5342 -0.8863 0.6310 10694TIP3 H188656 6.788 5.176 10.204 -0.0282 0.0883 0.0802 10694TIP3 H288657 6.744 5.210 10.345 -1.8632 1.6409 -0.8215 10695TIP3 OH288658 1.271 5.259 10.246 0.2577 -0.3701 0.6002 10695TIP3 H188659 1.365 5.275 10.258 0.4317 -0.4304 -0.5336 10695TIP3 H288660 1.237 5.248 10.335 1.3960 -0.7602 1.0088 10696TIP3 OH288661 10.258 5.139 1.474 0.1895 -0.1866 -0.4021 10696TIP3 H188662 10.240 5.179 1.389 0.7624 -2.8903 -1.9169 10696TIP3 H288663 10.353 5.138 1.480 0.1834 -0.9216 -0.2563 10697TIP3 OH288664 11.250 0.023 9.333 -0.6634 -0.2044 -0.8274 10697TIP3 H188665 11.342 0.043 9.313 -0.4589 0.3369 0.5003 10697TIP3 H288666 11.223 -0.038 9.265 1.0296 -1.2825 -0.6071 10698TIP3 OH288667 1.273 7.361 10.169 0.1611 -0.0049 0.2105 10698TIP3 H188668 1.183 7.354 10.202 0.6152 -1.1048 1.3203 10698TIP3 H288669 1.269 7.331 10.079 -0.8473 1.4811 -0.2655 10699TIP3 OH288670 6.595 3.257 4.312 -0.7174 -0.4242 0.0855 10699TIP3 H188671 6.507 3.279 4.343 -0.3496 -0.8719 1.5437 10699TIP3 H288672 6.582 3.228 4.222 -1.9395 0.3510 -0.0182 10700TIP3 OH288673 9.551 4.817 2.014 0.1193 0.0642 -0.2072 10700TIP3 H188674 9.488 4.889 2.013 0.6182 0.5209 0.2998 10700TIP3 H288675 9.611 4.839 2.085 0.6641 -0.5287 -0.4732 10701TIP3 OH288676 8.635 6.519 10.347 0.7768 -0.5458 0.0195 10701TIP3 H188677 8.593 6.602 10.370 -0.4354 -0.2475 -2.8349 10701TIP3 H288678 8.581 6.453 10.392 0.8920 0.1119 1.1673 10702TIP3 OH288679 5.076 2.015 9.230 -0.6092 -0.1762 0.5074 10702TIP3 H188680 4.999 1.960 9.241 -1.8780 1.3463 -0.3697 10702TIP3 H288681 5.130 1.970 9.165 -0.8324 -1.1637 0.9934 10703TIP3 OH288682 7.140 8.287 10.890 0.3613 -0.1002 0.9208 10703TIP3 H188683 7.085 8.348 10.938 -1.2158 0.5818 -1.5519 10703TIP3 H288684 7.154 8.330 10.805 0.0761 -2.6588 -0.5177 10704TIP3 OH288685 6.802 5.564 10.852 -0.0692 0.2876 -0.8945 10704TIP3 H188686 6.734 5.632 10.855 0.3919 0.7397 -0.5934 10704TIP3 H288687 6.865 5.597 10.787 1.0660 1.0261 0.5240 10705TIP3 OH288688 9.972 1.635 10.590 0.5497 -0.1029 0.2800 10705TIP3 H188689 9.988 1.545 10.619 -0.7310 0.1889 2.0854 10705TIP3 H288690 10.059 1.669 10.567 1.2116 -1.4081 0.7402 10706TIP3 OH288691 1.887 9.135 12.905 0.2039 0.7286 0.3591 10706TIP3 H188692 1.805 9.103 12.868 1.0770 -0.1749 -0.9136 10706TIP3 H288693 1.952 9.121 12.835 1.5117 1.0530 1.4553 10707TIP3 OH288694 8.201 6.586 1.116 -0.3306 -0.0988 0.4873 10707TIP3 H188695 8.113 6.598 1.151 -0.4634 -1.5543 0.6941 10707TIP3 H288696 8.189 6.565 1.023 -0.0940 1.3507 0.0987 10708TIP3 OH288697 7.461 3.022 12.948 -0.4067 -0.5566 0.0024 10708TIP3 H188698 7.522 3.033 12.875 -1.1240 2.5999 -0.2839 10708TIP3 H288699 7.415 2.940 12.930 1.5018 -1.3669 -1.4667 10709TIP3 OH288700 7.421 5.190 3.821 0.2380 -0.1343 0.1987 10709TIP3 H188701 7.340 5.145 3.797 -0.5399 0.8330 0.9572 10709TIP3 H288702 7.490 5.134 3.785 -0.7733 0.0708 -2.2934 10710TIP3 OH288703 3.522 9.094 13.158 -0.5623 0.2970 -0.4271 10710TIP3 H188704 3.524 9.182 13.120 -0.0346 0.5425 0.1588 10710TIP3 H288705 3.446 9.094 13.215 -1.4551 -0.1255 -1.5726 10711TIP3 OH288706 2.282 9.400 5.002 0.2144 0.0365 -0.7060 10711TIP3 H188707 2.220 9.470 5.023 -0.4458 -0.9240 0.6168 10711TIP3 H288708 2.228 9.333 4.959 0.8302 0.2566 -1.8824 10712TIP3 OH288709 4.430 3.650 12.338 0.1612 0.5067 0.5869 10712TIP3 H188710 4.482 3.731 12.334 0.4873 0.3004 0.5925 10712TIP3 H288711 4.340 3.679 12.331 0.2660 0.8907 0.8002 10713TIP3 OH288712 3.571 5.359 10.611 0.2377 1.0155 -0.1804 10713TIP3 H188713 3.502 5.424 10.599 -0.6426 -0.1243 -1.5226 10713TIP3 H288714 3.652 5.408 10.597 -0.3577 2.0065 -0.3101 10714TIP3 OH288715 9.734 3.997 9.725 -0.4904 0.1044 -0.2056 10714TIP3 H188716 9.640 4.012 9.731 -0.5095 -0.3512 0.9753 10714TIP3 H288717 9.770 4.037 9.805 -0.1225 -2.7326 1.1851 10715TIP3 OH288718 9.760 0.083 2.850 0.3391 0.0089 0.5992 10715TIP3 H188719 9.692 0.024 2.818 0.5363 -1.8186 3.2132 10715TIP3 H288720 9.841 0.032 2.845 0.6353 0.2545 2.2940 10716TIP3 OH288721 7.932 1.173 9.326 0.1479 -0.2813 0.0740 10716TIP3 H188722 7.916 1.149 9.235 -2.0856 0.1416 0.2866 10716TIP3 H288723 7.962 1.093 9.368 1.8812 -0.3094 -1.1508 10717TIP3 OH288724 6.895 2.051 10.171 -0.2062 0.7721 0.2188 10717TIP3 H188725 6.934 2.138 10.175 -0.3775 0.9544 -1.3113 10717TIP3 H288726 6.969 1.992 10.160 -0.1508 0.8110 0.3783 10718TIP3 OH288727 4.730 10.892 10.190 -0.0370 0.0394 -0.3694 10718TIP3 H188728 4.811 10.860 10.149 0.1294 -0.5283 0.3830 10718TIP3 H288729 4.739 10.987 10.189 0.3529 0.0056 -0.8528 10719TIP3 OH288730 1.701 6.276 10.145 0.1062 -0.1132 0.3375 10719TIP3 H188731 1.707 6.208 10.078 -0.6701 1.6955 -1.6889 10719TIP3 H288732 1.609 6.278 10.170 0.0491 0.4675 0.0856 10720TIP3 OH288733 11.280 9.405 9.612 -0.1256 -0.2651 0.4420 10720TIP3 H188734 11.330 9.323 9.622 0.4131 -0.1166 -0.8390 10720TIP3 H288735 11.189 9.376 9.603 0.2600 -0.9753 -2.2782 10721TIP3 OH288736 6.474 1.603 8.672 -0.0289 -0.5988 0.2783 10721TIP3 H188737 6.551 1.630 8.621 -0.0994 -0.2851 0.3376 10721TIP3 H288738 6.445 1.683 8.716 -0.4635 -0.6923 0.1609 10722TIP3 OH288739 6.704 1.761 0.697 0.1707 0.3214 -0.0145 10722TIP3 H188740 6.789 1.761 0.741 0.1198 0.6533 0.0877 10722TIP3 H288741 6.669 1.673 0.712 1.2200 -0.4049 -1.4622 10723TIP3 OH288742 9.481 4.170 0.018 -0.2586 0.3292 0.2729 10723TIP3 H188743 9.535 4.210 -0.050 -1.5738 0.3198 -0.8059 10723TIP3 H288744 9.529 4.091 0.043 0.1952 0.2750 -0.7101 10724TIP3 OH288745 7.542 11.301 1.080 -0.2505 0.2143 -0.6670 10724TIP3 H188746 7.503 11.339 1.001 -1.5422 1.0333 0.3397 10724TIP3 H288747 7.524 11.207 1.073 -0.6607 0.3275 -1.1744 10725TIP3 OH288748 6.373 8.614 10.752 0.0660 -0.2039 -0.0720 10725TIP3 H188749 6.297 8.556 10.743 -0.2390 0.3314 -1.0984 10725TIP3 H288750 6.437 8.562 10.800 -0.9203 -0.6898 0.7644 10726TIP3 OH288751 6.927 11.232 1.125 -0.1633 -0.6448 0.0521 10726TIP3 H188752 6.886 11.297 1.182 0.2217 -0.4841 0.1495 10726TIP3 H288753 6.984 11.283 1.068 0.8235 -0.9749 0.7165 10727TIP3 OH288754 5.945 4.701 12.231 0.1656 -0.2099 -0.0674 10727TIP3 H188755 5.918 4.730 12.318 -0.1995 -1.1073 0.1245 10727TIP3 H288756 6.037 4.675 12.242 0.2150 -0.0234 -0.0314 10728TIP3 OH288757 5.815 2.785 10.156 -0.9936 -0.0248 0.4487 10728TIP3 H188758 5.753 2.716 10.134 -0.4780 -0.6547 0.9355 10728TIP3 H288759 5.856 2.756 10.238 0.2000 0.1989 -0.0482 10729TIP3 OH288760 1.606 3.274 13.022 0.2811 0.4604 -0.1351 10729TIP3 H188761 1.575 3.313 13.104 -2.0330 -0.4040 -0.5179 10729TIP3 H288762 1.670 3.209 13.050 -1.0625 -0.4083 1.1043 10730TIP3 OH288763 1.843 4.004 13.058 -0.1671 0.4246 -0.0645 10730TIP3 H188764 1.903 4.070 13.092 -0.7653 -0.0437 2.0380 10730TIP3 H288765 1.887 3.921 13.074 -0.7336 0.1613 0.1337 10731TIP3 OH288766 2.364 5.482 10.141 -0.2123 0.0002 -0.2427 10731TIP3 H188767 2.290 5.522 10.187 0.2868 -0.7695 1.2917 10731TIP3 H288768 2.353 5.510 10.050 -0.2289 3.0721 0.5983 10732TIP3 OH288769 10.617 1.114 4.398 0.1625 0.1343 0.1589 10732TIP3 H188770 10.633 1.152 4.311 -0.6284 2.6935 1.0357 10732TIP3 H288771 10.698 1.130 4.446 0.4949 -1.0252 0.0109 10733TIP3 OH288772 10.163 10.868 9.031 0.1573 -0.4968 -0.0062 10733TIP3 H188773 10.213 10.909 8.961 0.4619 -0.3480 0.2941 10733TIP3 H288774 10.185 10.775 9.026 -1.1573 -0.7693 -1.2041 10734TIP3 OH288775 4.591 2.870 2.949 0.3237 -0.0681 0.5330 10734TIP3 H188776 4.572 2.856 3.042 -0.9573 1.7364 0.5875 10734TIP3 H288777 4.549 2.953 2.928 1.5022 0.0970 -1.4189 10735TIP3 OH288778 1.851 5.631 9.069 0.1493 0.5012 -0.2711 10735TIP3 H188779 1.853 5.711 9.122 -2.5974 -0.8876 2.2131 10735TIP3 H288780 1.917 5.575 9.110 0.0256 0.4636 -0.1200 10736TIP3 OH288781 8.220 0.680 2.946 0.0693 0.0161 0.2878 10736TIP3 H188782 8.126 0.697 2.939 0.0838 1.0836 1.9461 10736TIP3 H288783 8.261 0.764 2.927 0.5640 0.0696 1.4929 10737TIP3 OH288784 1.438 4.691 1.704 -0.2123 -0.5068 -0.1629 10737TIP3 H188785 1.524 4.730 1.688 -1.0291 1.0942 -0.9441 10737TIP3 H288786 1.391 4.757 1.754 -1.7348 -0.3076 -1.7514 10738TIP3 OH288787 8.612 3.485 1.161 0.4842 -0.4094 -0.6547 10738TIP3 H188788 8.595 3.535 1.241 1.5431 0.1946 -0.7929 10738TIP3 H288789 8.707 3.491 1.149 0.4492 -1.2993 -1.4390 10739TIP3 OH288790 6.227 0.245 2.097 -0.5005 -0.1262 -0.2618 10739TIP3 H188791 6.158 0.191 2.136 -0.9295 -0.5074 -1.5043 10739TIP3 H288792 6.194 0.267 2.010 1.4109 -1.3223 -1.3714 10740TIP3 OH288793 10.635 9.608 1.246 0.2270 0.1556 0.2105 10740TIP3 H188794 10.541 9.621 1.258 0.0019 -1.3472 0.2584 10740TIP3 H288795 10.676 9.678 1.298 -0.8436 -0.4151 1.8832 10741TIP3 OH288796 11.118 0.305 9.185 -0.1297 -0.0228 -0.7442 10741TIP3 H188797 11.096 0.277 9.096 1.1753 -0.4573 -0.9565 10741TIP3 H288798 11.126 0.400 9.178 -4.0744 0.5190 -0.1328 10742TIP3 OH288799 4.354 4.863 1.692 -0.0907 0.1638 -0.1492 10742TIP3 H188800 4.326 4.772 1.682 0.5777 -0.2633 1.4700 10742TIP3 H288801 4.418 4.876 1.621 -1.2579 -0.1349 -1.2951 10743TIP3 OH288802 8.636 1.680 1.356 -0.0844 -0.8584 -0.0573 10743TIP3 H188803 8.555 1.649 1.397 0.3553 -1.0425 0.6954 10743TIP3 H288804 8.705 1.631 1.401 0.4069 -1.2550 -1.1941 10744TIP3 OH288805 2.866 9.360 0.190 -0.0103 -0.1319 -0.0022 10744TIP3 H188806 2.783 9.329 0.226 -0.1581 1.0061 0.6599 10744TIP3 H288807 2.842 9.433 0.133 0.4356 -0.5523 -0.7592 10745TIP3 OH288808 4.995 4.265 12.665 -0.3796 0.0718 0.2112 10745TIP3 H188809 4.934 4.192 12.663 -1.7772 1.2167 -0.5390 10745TIP3 H288810 4.983 4.309 12.581 -0.7016 2.0497 1.2194 10746TIP3 OH288811 9.419 5.318 11.280 -0.3943 -0.3960 0.2352 10746TIP3 H188812 9.411 5.366 11.363 0.2534 -0.0828 0.1224 10746TIP3 H288813 9.414 5.386 11.213 1.0671 -0.4042 0.0893 10747TIP3 OH288814 9.010 2.490 11.695 -0.1639 0.0359 0.3551 10747TIP3 H188815 8.939 2.530 11.645 -0.9195 -0.7985 0.7467 10747TIP3 H288816 8.996 2.396 11.687 0.7155 -0.1341 0.7018 10748TIP3 OH288817 1.465 3.945 2.458 -0.0946 0.0441 0.1030 10748TIP3 H188818 1.402 3.873 2.466 -0.2130 0.1403 0.0448 10748TIP3 H288819 1.536 3.909 2.405 -0.1581 -0.0276 0.0665 10749TIP3 OH288820 6.246 2.810 10.894 0.7689 0.5341 -0.1825 10749TIP3 H188821 6.290 2.871 10.834 -1.0357 0.9645 -1.1646 10749TIP3 H288822 6.227 2.863 10.972 1.7500 0.4007 0.1616 10750TIP3 OH288823 1.003 5.000 11.164 -0.6727 0.4913 -0.1880 10750TIP3 H188824 1.088 4.979 11.126 -0.0592 1.5009 0.5969 10750TIP3 H288825 0.960 5.055 11.098 -1.0362 -0.6186 -0.9034 10751TIP3 OH288826 7.326 5.421 11.650 -0.1889 0.1511 0.3820 10751TIP3 H188827 7.321 5.435 11.744 0.6536 -1.0061 0.6221 10751TIP3 H288828 7.384 5.490 11.618 -1.9757 1.7294 0.3917 10752TIP3 OH288829 6.282 1.316 9.865 -0.1513 0.6333 0.1987 10752TIP3 H188830 6.348 1.248 9.877 0.1739 1.1466 1.4876 10752TIP3 H288831 6.316 1.391 9.913 -0.0258 2.0713 -1.9848 10753TIP3 OH288832 8.394 7.965 0.315 -0.0592 0.2164 -0.3995 10753TIP3 H188833 8.358 7.985 0.402 -0.3023 2.3510 -0.9330 10753TIP3 H288834 8.475 8.016 0.311 0.1085 -0.1139 -1.3055 10754TIP3 OH288835 8.457 7.780 12.115 -0.4346 0.2109 -0.2599 10754TIP3 H188836 8.547 7.749 12.105 -0.0680 0.7283 1.1693 10754TIP3 H288837 8.410 7.705 12.151 -0.6202 -0.1014 -1.1288 10755TIP3 OH288838 4.550 10.547 1.721 0.0813 -0.3758 0.0792 10755TIP3 H188839 4.600 10.553 1.640 1.7971 -0.6913 1.0530 10755TIP3 H288840 4.528 10.454 1.729 2.9690 -1.0751 1.5998 10756TIP3 OH288841 2.571 1.112 0.519 -0.4005 0.5387 -0.1868 10756TIP3 H188842 2.587 1.200 0.486 -0.7857 0.6856 0.0113 10756TIP3 H288843 2.617 1.054 0.458 -0.6338 0.8384 -0.6512 10757TIP3 OH288844 8.085 5.311 11.803 0.0180 0.0996 -0.1874 10757TIP3 H188845 8.172 5.351 11.796 -0.1642 0.8167 1.2723 10757TIP3 H288846 8.101 5.218 11.790 0.7868 0.3668 -1.3453 10758TIP3 OH288847 5.067 3.574 12.679 0.5010 -0.2493 -0.1335 10758TIP3 H188848 5.074 3.561 12.584 1.1146 0.0821 -0.1381 10758TIP3 H288849 5.019 3.656 12.688 1.4781 0.3468 -0.1842 10759TIP3 OH288850 1.681 1.372 0.704 -0.4980 0.1702 -0.4846 10759TIP3 H188851 1.635 1.293 0.733 -2.8106 1.1562 -1.2391 10759TIP3 H288852 1.728 1.344 0.625 -2.5277 -0.1903 -1.6488 10760TIP3 OH288853 11.500 4.297 10.406 -0.0181 0.7119 0.0090 10760TIP3 H188854 11.484 4.288 10.500 0.9765 -0.6113 0.0886 10760TIP3 H288855 11.420 4.336 10.371 0.1823 2.7466 1.6053 10761TIP3 OH288856 11.294 0.767 11.120 0.6048 -0.5291 0.5906 10761TIP3 H188857 11.348 0.826 11.173 1.0361 -0.2166 -0.1737 10761TIP3 H288858 11.297 0.805 11.032 -0.0870 -1.0414 0.3367 10762TIP3 OH288859 1.227 5.104 0.072 0.0142 0.3245 -0.2690 10762TIP3 H188860 1.272 5.156 0.138 1.2532 -0.0280 -0.8081 10762TIP3 H288861 1.202 5.024 0.118 2.1387 -0.5490 -0.5280 10763TIP3 OH288862 9.216 1.941 11.669 0.0600 0.1334 0.4555 10763TIP3 H188863 9.150 2.008 11.649 1.1004 1.6278 1.8263 10763TIP3 H288864 9.286 1.957 11.605 -0.8532 -1.4817 -1.0291 10764TIP3 OH288865 5.062 10.407 12.260 0.3546 -0.0558 0.2370 10764TIP3 H188866 5.115 10.380 12.185 2.3212 2.4941 0.5726 10764TIP3 H288867 5.112 10.378 12.336 -0.8882 -1.3036 0.6209 10765TIP3 OH288868 1.167 6.767 13.069 0.5491 -0.3103 -0.0347 10765TIP3 H188869 1.142 6.689 13.021 0.9942 -1.1247 1.0156 10765TIP3 H288870 1.111 6.766 13.147 1.6314 -0.4307 0.7535 10766TIP3 OH288871 6.360 9.943 10.984 0.0373 -0.2614 -0.1091 10766TIP3 H188872 6.422 9.925 11.054 1.5754 -1.6563 -1.7465 10766TIP3 H288873 6.413 9.947 10.905 -1.2885 3.5346 -1.0377 10767TIP3 OH288874 2.493 6.045 13.199 -0.2463 -0.1991 0.2435 10767TIP3 H188875 2.547 6.116 13.234 -0.5424 0.8930 -1.4157 10767TIP3 H288876 2.450 6.008 13.277 -0.7595 2.0186 1.1050 10768TIP3 OH288877 6.761 9.547 8.790 -0.0462 -0.1388 0.0871 10768TIP3 H188878 6.778 9.604 8.715 -2.0701 0.3343 -0.0512 10768TIP3 H288879 6.721 9.468 8.753 2.3918 -1.5863 0.3154 10769TIP3 OH288880 3.907 2.547 11.521 -0.3918 -0.1162 0.5246 10769TIP3 H188881 3.927 2.607 11.448 2.1575 -2.6585 -1.0800 10769TIP3 H288882 3.844 2.485 11.485 1.1900 -1.6333 0.2423 10770TIP3 OH288883 5.487 4.851 1.527 0.1524 -0.1288 -0.1310 10770TIP3 H188884 5.477 4.905 1.449 -0.5592 -1.3083 -0.8921 10770TIP3 H288885 5.431 4.892 1.592 1.1432 1.1621 -0.0535 10771TIP3 OH288886 2.299 1.070 8.420 0.4802 -0.4573 0.4910 10771TIP3 H188887 2.285 0.994 8.476 0.1789 -1.4270 -0.8528 10771TIP3 H288888 2.348 1.036 8.345 1.0478 0.8459 0.2457 10772TIP3 OH288889 2.909 10.485 12.002 0.2762 0.5381 0.1416 10772TIP3 H188890 2.922 10.472 12.096 1.2488 0.7292 0.0432 10772TIP3 H288891 2.887 10.398 11.969 -1.6127 0.7494 0.7720 10773TIP3 OH288892 1.898 1.542 10.306 -0.1318 0.0713 0.0277 10773TIP3 H188893 1.969 1.606 10.302 -0.5073 0.4834 -0.1333 10773TIP3 H288894 1.845 1.569 10.380 0.4549 -0.8579 0.8098 10774TIP3 OH288895 11.176 7.640 4.538 0.9171 0.3900 0.0196 10774TIP3 H188896 11.176 7.677 4.627 1.7313 0.6247 -0.0704 10774TIP3 H288897 11.210 7.551 4.550 -0.0675 0.0161 0.0944 10775TIP3 OH288898 6.705 2.539 9.355 -0.1138 -0.3726 -0.6005 10775TIP3 H188899 6.669 2.497 9.433 -0.1822 1.3573 0.3625 10775TIP3 H288900 6.789 2.496 9.341 0.7469 0.4571 1.5487 10776TIP3 OH288901 4.469 0.956 9.023 -0.0742 -0.3798 0.1469 10776TIP3 H188902 4.437 0.879 8.976 -0.4058 0.0269 -0.3124 10776TIP3 H288903 4.565 0.947 9.021 -0.0587 -0.1483 -1.0283 10777TIP3 OH288904 7.721 7.668 1.095 0.1928 0.4149 -0.7048 10777TIP3 H188905 7.646 7.685 1.038 -0.7842 -1.0822 0.0682 10777TIP3 H288906 7.697 7.709 1.178 0.3506 0.1505 -0.5296 10778TIP3 OH288907 10.773 4.462 4.428 -0.1955 0.3611 -0.0864 10778TIP3 H188908 10.720 4.500 4.498 -0.3849 -0.6542 0.3499 10778TIP3 H288909 10.765 4.367 4.441 0.2060 0.1580 -1.1575 10779TIP3 OH288910 5.804 7.108 11.375 0.0609 0.1309 -0.3526 10779TIP3 H188911 5.836 7.120 11.285 -1.5971 0.0809 -0.9978 10779TIP3 H288912 5.755 7.026 11.371 -4.0988 2.3633 -0.7382 10780TIP3 OH288913 3.960 0.367 12.975 -0.3668 0.7850 0.1273 10780TIP3 H188914 3.884 0.418 12.949 -0.2228 1.3592 0.7979 10780TIP3 H288915 4.034 0.428 12.968 -0.0620 0.4232 0.1157 10781TIP3 OH288916 10.841 11.223 0.353 -0.0493 -0.5851 0.4031 10781TIP3 H188917 10.766 11.255 0.304 0.3814 0.9001 0.6564 10781TIP3 H288918 10.837 11.128 0.345 -1.2366 -0.4659 -0.6277 10782TIP3 OH288919 8.691 4.167 3.078 0.2218 0.0080 -0.0292 10782TIP3 H188920 8.728 4.099 3.134 1.5343 0.4594 -0.3234 10782TIP3 H288921 8.633 4.217 3.136 0.7623 -0.1627 0.6700 10783TIP3 OH288922 8.010 5.495 10.283 -0.5754 0.3769 -0.4466 10783TIP3 H188923 7.966 5.477 10.200 1.1568 -0.4202 -1.2219 10783TIP3 H288924 8.015 5.409 10.326 -0.6248 0.6326 0.0850 10784TIP3 OH288925 7.948 9.418 2.693 0.3238 -0.4365 0.5067 10784TIP3 H188926 7.910 9.337 2.659 0.7273 -0.7607 0.8271 10784TIP3 H288927 8.042 9.409 2.679 0.4461 -0.3452 1.2075 10785TIP3 OH288928 8.322 3.521 13.008 0.0143 -0.5007 -0.3062 10785TIP3 H188929 8.256 3.453 13.023 0.2754 -0.2291 2.4190 10785TIP3 H288930 8.355 3.543 13.095 -0.5209 3.5955 -0.9427 10786TIP3 OH288931 2.611 4.556 9.484 0.1449 0.0552 -0.1959 10786TIP3 H188932 2.551 4.490 9.449 -1.0809 -0.1740 2.1107 10786TIP3 H288933 2.556 4.632 9.499 0.3709 -0.1482 1.9564 10787TIP3 OH288934 8.459 0.054 11.970 -1.3624 -0.3680 0.9731 10787TIP3 H188935 8.390 0.117 11.949 0.5039 0.8030 -2.4919 10787TIP3 H288936 8.531 0.107 12.003 -0.3940 -0.8539 -0.2790 10788TIP3 OH288937 1.122 4.867 11.399 -0.0416 0.1658 -0.1703 10788TIP3 H188938 1.038 4.908 11.378 -0.5629 -0.3276 0.8247 10788TIP3 H288939 1.141 4.896 11.488 0.4390 -0.3600 -0.0925 10789TIP3 OH288940 6.460 6.043 9.865 0.1316 0.0447 0.0348 10789TIP3 H188941 6.523 6.100 9.821 0.8143 0.3515 1.3534 10789TIP3 H288942 6.414 5.998 9.794 1.2333 0.4671 -0.9740 10790TIP3 OH288943 3.122 5.060 2.617 0.3237 0.2688 -0.5157 10790TIP3 H188944 3.196 5.005 2.643 0.3853 -0.8021 -2.7116 10790TIP3 H288945 3.158 5.120 2.552 0.0470 2.3759 1.1825 10791TIP3 OH288946 10.301 1.531 11.519 0.0778 -0.1230 -0.2578 10791TIP3 H188947 10.260 1.490 11.443 2.0169 -1.5253 -0.6381 10791TIP3 H288948 10.393 1.504 11.514 0.6479 1.2277 1.6126 10792TIP3 OH288949 9.503 7.584 11.550 -0.4105 0.3536 0.2686 10792TIP3 H188950 9.597 7.567 11.557 -0.6277 -0.4059 2.2914 10792TIP3 H288951 9.495 7.679 11.558 0.1111 0.2833 2.0785 10793TIP3 OH288952 9.292 0.063 1.774 0.2867 0.1725 0.0912 10793TIP3 H188953 9.334 0.034 1.693 -0.6195 0.2786 -0.4259 10793TIP3 H288954 9.257 -0.017 1.813 1.4347 0.0053 0.8065 10794TIP3 OH288955 0.465 5.123 8.631 0.3430 0.4963 -0.2438 10794TIP3 H188956 0.467 5.028 8.638 -0.7355 0.3746 -1.3691 10794TIP3 H288957 0.387 5.149 8.680 1.4140 0.9645 1.3136 10795TIP3 OH288958 5.728 1.058 11.149 -0.0781 -0.3257 -0.8354 10795TIP3 H188959 5.792 1.095 11.088 0.7884 1.3562 0.9873 10795TIP3 H288960 5.746 1.102 11.232 -2.4767 -1.0916 0.1775 10796TIP3 OH288961 11.142 3.521 11.146 -0.0682 -0.4048 -0.0499 10796TIP3 H188962 11.117 3.442 11.195 1.5459 -0.6667 0.3950 10796TIP3 H288963 11.110 3.593 11.199 0.4489 -0.7214 0.7049 10797TIP3 OH288964 3.761 1.785 3.387 1.1960 -0.0580 -0.4015 10797TIP3 H188965 3.687 1.734 3.420 0.6471 1.4154 0.7669 10797TIP3 H288966 3.838 1.747 3.431 0.8995 -0.3327 -0.1148 10798TIP3 OH288967 7.927 1.675 12.230 -0.5509 -0.2604 0.2990 10798TIP3 H188968 7.912 1.751 12.286 -0.8935 0.4541 -0.7243 10798TIP3 H288969 7.862 1.683 12.160 -0.5365 -1.4538 0.1224 10799TIP3 OH288970 2.614 6.780 0.864 0.4227 0.0767 -0.5232 10799TIP3 H188971 2.538 6.722 0.873 0.1612 0.5132 0.1478 10799TIP3 H288972 2.579 6.857 0.817 -0.9203 2.5786 3.9279 10800TIP3 OH288973 0.373 6.581 8.513 0.0383 0.4329 0.0430 10800TIP3 H188974 0.441 6.648 8.520 -0.3783 0.6326 3.3810 10800TIP3 H288975 0.304 6.624 8.462 0.6660 1.7489 0.2380 10801TIP3 OH288976 10.466 8.291 0.003 0.0856 -0.4719 0.5715 10801TIP3 H188977 10.520 8.354 0.051 -0.4336 0.0921 0.4331 10801TIP3 H288978 10.395 8.344 -0.035 -0.8481 -1.2611 1.1561 10802TIP3 OH288979 6.800 2.354 9.935 0.1107 0.0495 0.5284 10802TIP3 H188980 6.866 2.377 9.869 -0.5843 1.0669 0.1734 10802TIP3 H288981 6.724 2.326 9.884 -0.9754 2.2891 0.8103 10803TIP3 OH288982 2.491 8.552 3.593 0.4344 -0.3016 0.3881 10803TIP3 H188983 2.530 8.588 3.513 0.5315 -0.0643 0.5415 10803TIP3 H288984 2.400 8.580 3.591 0.9302 1.5372 1.4126 10804TIP3 OH288985 7.307 3.104 1.138 -0.3246 -0.4584 -0.1921 10804TIP3 H188986 7.282 3.103 1.046 0.1690 -1.8857 -0.3372 10804TIP3 H288987 7.365 3.028 1.148 -0.2449 -0.2355 1.2560 10805TIP3 OH288988 0.436 2.354 8.715 0.5667 -0.7912 -0.3018 10805TIP3 H188989 0.512 2.319 8.669 -0.3784 -2.6357 -0.5801 10805TIP3 H288990 0.394 2.413 8.653 1.5508 -0.0179 -0.2618 10806TIP3 OH288991 3.958 1.356 3.582 -0.7777 0.0817 -0.4232 10806TIP3 H188992 3.916 1.281 3.540 -0.3668 0.1786 -1.0162 10806TIP3 H288993 4.018 1.390 3.516 0.1061 0.0452 0.3475 10807TIP3 OH288994 3.734 8.025 10.587 -0.1377 -0.1815 0.1058 10807TIP3 H188995 3.782 8.066 10.659 -0.7779 0.0750 0.3885 10807TIP3 H288996 3.745 7.931 10.600 1.0696 -0.1270 -0.3609 10808TIP3 OH288997 3.245 1.150 1.237 0.5284 0.2767 -0.3250 10808TIP3 H188998 3.185 1.178 1.306 1.0449 1.4065 -0.3167 10808TIP3 H288999 3.312 1.100 1.282 0.2435 0.0217 -0.1762 10809TIP3 OH289000 8.148 2.544 2.784 -0.7206 0.1009 0.2831 10809TIP3 H189001 8.160 2.459 2.740 -0.8034 0.4883 -0.5040 10809TIP3 H289002 8.079 2.528 2.849 -1.7143 -0.1028 -0.7948 10810TIP3 OH289003 10.670 7.549 9.623 -0.5601 -0.0624 -0.7405 10810TIP3 H189004 10.682 7.638 9.588 0.2082 -0.3980 -1.3751 10810TIP3 H289005 10.734 7.543 9.694 -1.3643 0.2502 0.0182 10811TIP3 OH289006 2.565 3.555 13.071 -0.4785 -0.2027 -0.0901 10811TIP3 H189007 2.561 3.616 13.146 -0.1622 -0.6241 0.2758 10811TIP3 H289008 2.529 3.473 13.105 -1.1801 -0.1421 -0.6702 10812TIP3 OH289009 1.370 2.989 3.436 -0.0902 0.2474 0.4344 10812TIP3 H189010 1.457 2.979 3.397 0.6830 0.3551 2.0301 10812TIP3 H289011 1.377 3.069 3.489 -1.1893 0.2858 0.5533 10813TIP3 OH289012 6.202 4.332 9.466 -0.9538 -0.1379 0.1515 10813TIP3 H189013 6.255 4.411 9.457 -0.9417 -0.0529 0.8803 10813TIP3 H289014 6.180 4.307 9.376 -1.2883 0.9157 -0.0772 10814TIP3 OH289015 9.388 0.270 10.776 0.1709 -0.0776 0.0297 10814TIP3 H189016 9.441 0.238 10.703 -0.8298 0.8574 -1.1638 10814TIP3 H289017 9.399 0.365 10.774 -0.0940 -0.0126 0.9404 10815TIP3 OH289018 9.577 5.275 9.918 0.0502 -0.1874 0.0139 10815TIP3 H189019 9.544 5.254 9.830 2.0252 0.4923 -0.9432 10815TIP3 H289020 9.515 5.339 9.952 0.1506 0.8240 -1.5941 10816TIP3 OH289021 4.622 9.241 10.597 0.5610 -0.2813 0.6790 10816TIP3 H189022 4.637 9.331 10.569 -0.1009 -0.4123 -0.1192 10816TIP3 H289023 4.707 9.211 10.629 0.7752 0.6363 0.9882 10817TIP3 OH289024 5.164 2.500 10.988 0.0106 -0.6020 -0.3775 10817TIP3 H189025 5.256 2.517 11.008 -0.0578 0.8991 -1.1990 10817TIP3 H289026 5.158 2.405 10.981 0.7335 -1.0506 3.1664 10818TIP3 OH289027 8.270 10.914 11.274 -0.2211 0.3111 0.1847 10818TIP3 H189028 8.269 10.831 11.322 -1.9159 -0.2149 -0.6554 10818TIP3 H289029 8.353 10.913 11.226 -0.3960 -1.1231 -0.1414 10819TIP3 OH289030 0.274 1.216 1.497 -0.4201 -0.3889 -0.2893 10819TIP3 H189031 0.258 1.195 1.589 -0.0429 -2.0075 -0.5604 10819TIP3 H289032 0.270 1.311 1.493 -0.7986 -0.3089 1.3332 10820TIP3 OH289033 7.923 5.573 12.187 -0.0270 0.4319 0.6684 10820TIP3 H189034 7.845 5.530 12.222 -0.0865 -0.9152 -0.9856 10820TIP3 H289035 7.892 5.625 12.114 0.5957 -0.1677 -0.0483 10821TIP3 OH289036 1.537 3.266 11.795 -0.2551 0.0242 -0.5548 10821TIP3 H189037 1.619 3.315 11.799 -1.5211 2.1940 0.3968 10821TIP3 H289038 1.509 3.274 11.704 -0.4352 1.0971 -0.4182 10822TIP3 OH289039 3.655 -0.030 0.553 0.3283 -0.1667 -0.0329 10822TIP3 H189040 3.656 -0.016 0.458 -1.0877 -0.4416 -0.0996 10822TIP3 H289041 3.686 0.053 0.589 2.2280 -0.5047 -0.7523 10823TIP3 OH289042 9.571 8.826 9.096 -0.2725 0.2098 -0.4915 10823TIP3 H189043 9.569 8.870 9.181 -0.5233 -0.2559 -0.2570 10823TIP3 H289044 9.479 8.811 9.074 -0.1937 -0.0145 -0.6710 10824TIP3 OH289045 6.981 6.657 12.022 0.6661 -0.0588 -0.3986 10824TIP3 H189046 6.933 6.585 12.062 -1.0722 2.8132 3.4279 10824TIP3 H289047 6.970 6.646 11.928 -2.6113 -2.7506 0.1394 10825TIP3 OH289048 6.655 5.038 9.034 -0.1765 0.3482 -0.3121 10825TIP3 H189049 6.585 4.974 9.040 -1.0148 1.3682 1.4767 10825TIP3 H289050 6.610 5.122 9.028 0.9019 0.9419 -0.3628 10826TIP3 OH289051 5.037 11.546 9.254 0.2352 0.6003 0.1065 10826TIP3 H189052 5.050 11.581 9.343 0.0149 0.7009 0.0997 10826TIP3 H289053 5.108 11.483 9.243 -0.3451 -0.1772 0.7393 10827TIP3 OH289054 6.209 9.833 8.009 0.4265 0.8644 -0.2279 10827TIP3 H189055 6.252 9.761 8.054 -4.3467 -1.5498 1.1498 10827TIP3 H289056 6.203 9.902 8.075 0.9574 0.7008 -0.0061 10828TIP3 OH289057 4.592 2.559 10.679 -0.1170 1.0296 0.1840 10828TIP3 H189058 4.523 2.517 10.730 -0.9741 0.8180 -1.0869 10828TIP3 H289059 4.666 2.566 10.739 -0.3079 -1.2854 0.7658 10829TIP3 OH289060 4.446 9.736 11.170 -0.0819 0.2823 -0.1187 10829TIP3 H189061 4.435 9.742 11.075 -0.2036 4.0041 -0.0118 10829TIP3 H289062 4.429 9.644 11.190 -0.6421 -0.5289 -3.5944 10830TIP3 OH289063 0.643 5.882 0.109 -0.2357 -0.4518 -0.0248 10830TIP3 H189064 0.550 5.859 0.117 -0.0314 -0.8825 1.4328 10830TIP3 H289065 0.685 5.838 0.183 0.8579 1.1749 0.3788 10831TIP3 OH289066 10.673 6.040 2.022 0.2291 -0.0461 0.0795 10831TIP3 H189067 10.594 6.047 2.076 -1.1786 0.2073 -1.9206 10831TIP3 H289068 10.690 6.129 1.993 0.8345 -0.2159 -0.0907 10832TIP3 OH289069 8.671 2.652 12.242 -0.7699 0.1301 0.2658 10832TIP3 H189070 8.700 2.733 12.201 -1.1904 0.1486 -0.0015 10832TIP3 H289071 8.750 2.599 12.250 -0.4262 0.7166 0.7866 10833TIP3 OH289072 11.100 10.588 12.177 0.3931 0.1246 -0.0240 10833TIP3 H189073 11.040 10.527 12.135 -0.1802 -0.0003 0.9370 10833TIP3 H289074 11.116 10.550 12.264 1.2054 0.5883 0.0463 10834TIP3 OH289075 5.395 0.754 8.769 0.2305 0.3579 0.4996 10834TIP3 H189076 5.365 0.844 8.782 0.7170 0.5762 0.1405 10834TIP3 H289077 5.326 0.713 8.718 0.5222 0.8482 -0.2977 10835TIP3 OH289078 2.098 11.325 13.244 -0.4974 0.2276 -0.4815 10835TIP3 H189079 2.117 11.233 13.226 2.1816 0.6369 -0.2614 10835TIP3 H289080 2.100 11.368 13.158 -0.3014 0.2730 -0.4562 10836TIP3 OH289081 1.307 0.116 1.100 0.2996 -0.5680 0.0522 10836TIP3 H189082 1.371 0.125 1.171 0.4911 0.7592 -0.2666 10836TIP3 H289083 1.223 0.139 1.140 0.3244 -0.3725 -0.0056 10837TIP3 OH289084 6.266 0.825 13.006 0.0568 -0.7289 0.1473 10837TIP3 H189085 6.209 0.873 12.946 1.1858 1.0174 0.4008 10837TIP3 H289086 6.207 0.766 13.054 -1.6009 1.1828 0.5900 10838TIP3 OH289087 7.508 7.094 0.172 -0.4213 -0.7591 0.1792 10838TIP3 H189088 7.500 7.005 0.139 0.1441 -1.0470 0.7911 10838TIP3 H289089 7.499 7.150 0.095 -0.2851 -1.3638 -0.2782 10839TIP3 OH289090 4.443 3.491 9.525 0.6560 0.2409 -0.0608 10839TIP3 H189091 4.461 3.582 9.546 0.8280 0.1565 0.1637 10839TIP3 H289092 4.470 3.442 9.603 0.2148 0.0338 -0.0383 10840TIP3 OH289093 5.563 2.210 13.591 0.3267 0.2273 0.4949 10840TIP3 H189094 5.618 2.131 13.591 0.6015 0.4034 1.5120 10840TIP3 H289095 5.552 2.231 13.499 1.4215 -0.1941 0.2484 10841TIP3 OH289096 8.793 10.890 9.831 0.0100 -0.6539 0.2360 10841TIP3 H189097 8.862 10.951 9.856 0.1354 0.4246 -2.4177 10841TIP3 H289098 8.719 10.914 9.887 0.3147 1.4347 -0.1618 10842TIP3 OH289099 10.461 3.869 10.066 0.0740 -0.8239 -0.2472 10842TIP3 H189100 10.492 3.799 10.124 -0.5559 -0.9156 -0.0089 10842TIP3 H289101 10.521 3.867 9.991 0.0765 -1.6074 -0.2330 10843TIP3 OH289102 2.810 6.083 10.942 0.1714 -0.4758 -0.6503 10843TIP3 H189103 2.786 6.135 11.019 1.9527 -0.5129 -0.0346 10843TIP3 H289104 2.735 6.092 10.883 -0.7996 0.3807 0.6562 10844TIP3 OH289105 0.729 1.954 10.094 -0.2262 0.8776 0.0488 10844TIP3 H189106 0.710 2.037 10.138 -1.4517 1.7215 -1.9074 10844TIP3 H289107 0.805 1.973 10.039 2.3012 -0.5925 2.7180 10845TIP3 OH289108 0.999 3.135 11.857 -0.1781 0.0002 -0.3830 10845TIP3 H189109 1.012 3.156 11.950 -1.2585 0.2787 -0.2815 10845TIP3 H289110 1.067 3.185 11.812 -1.3087 2.0292 0.0537 10846TIP3 OH289111 10.148 8.970 3.785 0.6252 -0.1504 -0.0242 10846TIP3 H189112 10.140 8.875 3.786 -2.0452 -0.0028 0.8902 10846TIP3 H289113 10.092 8.999 3.713 -0.0910 0.7896 0.8803 10847TIP3 OH289114 9.351 10.021 10.432 0.7372 0.4421 -0.0410 10847TIP3 H189115 9.329 9.993 10.343 -0.2006 1.6195 -0.2084 10847TIP3 H289116 9.412 10.094 10.420 1.6884 -0.2669 0.3391 10848TIP3 OH289117 6.008 9.682 12.340 0.0285 0.6951 -0.0382 10848TIP3 H189118 5.916 9.685 12.364 -0.2557 0.7864 -1.1125 10848TIP3 H289119 6.039 9.772 12.354 0.3580 0.3417 1.7725 10849TIP3 OH289120 0.054 1.823 10.282 0.0930 -0.0791 1.0568 10849TIP3 H189121 0.126 1.768 10.252 0.1760 0.4550 0.2510 10849TIP3 H289122 0.096 1.896 10.328 0.1692 0.9926 -0.6463 10850TIP3 OH289123 8.671 3.139 10.674 0.3182 0.0421 0.0896 10850TIP3 H189124 8.601 3.101 10.621 0.9148 0.4358 -1.0113 10850TIP3 H289125 8.638 3.225 10.699 0.1592 -0.0172 0.0887 10851TIP3 OH289126 10.231 11.099 11.924 0.2947 -0.9268 -0.0162 10851TIP3 H189127 10.232 11.086 12.019 -3.1616 -1.5731 0.0541 10851TIP3 H289128 10.314 11.144 11.905 -0.0230 1.6649 3.6532 10852TIP3 OH289129 6.836 3.264 3.534 0.8104 -0.1094 -0.1016 10852TIP3 H189130 6.763 3.321 3.509 1.4843 1.0517 0.4703 10852TIP3 H289131 6.887 3.255 3.453 1.0363 0.6426 -0.0553 10853TIP3 OH289132 5.425 3.319 0.795 0.3556 -0.2256 -1.0494 10853TIP3 H189133 5.371 3.255 0.841 -0.7427 1.2087 -0.2809 10853TIP3 H289134 5.387 3.323 0.707 -0.2656 0.1421 -0.7716 10854TIP3 OH289135 10.097 5.718 0.860 -0.5161 -0.3942 -0.5020 10854TIP3 H189136 10.095 5.644 0.921 0.6571 -0.3677 -0.4099 10854TIP3 H289137 10.083 5.679 0.774 -1.1592 -0.5595 -0.3279 10855TIP3 OH289138 8.978 6.298 11.024 -0.2592 -0.2770 -0.0955 10855TIP3 H189139 8.890 6.263 11.036 0.2649 -1.4080 0.6095 10855TIP3 H289140 9.023 6.233 10.970 0.8452 -0.9120 1.5418 10856TIP3 OH289141 5.694 2.123 11.522 -0.5145 0.0998 -0.1072 10856TIP3 H189142 5.664 2.032 11.529 0.7745 -0.3301 0.1251 10856TIP3 H289143 5.778 2.124 11.568 -0.6156 1.4695 0.0864 10857TIP3 OH289144 1.585 2.456 0.629 -0.0690 0.3755 -0.5402 10857TIP3 H189145 1.641 2.388 0.665 0.8453 0.3415 -1.9262 10857TIP3 H289146 1.572 2.430 0.538 -1.5904 0.8812 -0.4975 10858TIP3 OH289147 6.476 11.010 12.894 -0.4229 -0.0277 0.1664 10858TIP3 H189148 6.524 10.934 12.861 3.0260 0.5698 3.1518 10858TIP3 H289149 6.411 10.973 12.954 -1.4355 -0.6977 -1.2844 10859TIP3 OH289150 3.066 11.563 1.702 0.1472 0.1289 0.0421 10859TIP3 H189151 3.018 11.507 1.763 -0.0429 0.0286 -0.1936 10859TIP3 H289152 3.116 11.502 1.647 -0.3892 0.1571 -0.4916 10860TIP3 OH289153 5.847 4.087 12.212 -0.0936 -0.2515 -0.3275 10860TIP3 H189154 5.867 4.001 12.173 0.8914 0.5480 -1.6857 10860TIP3 H289155 5.800 4.134 12.143 1.2492 1.0364 -0.4098 10861TIP3 OH289156 0.079 10.866 10.156 -0.0159 1.0646 0.1656 10861TIP3 H189157 0.101 10.829 10.071 -0.0565 1.1155 0.1316 10861TIP3 H289158 -0.012 10.840 10.170 -0.4424 2.1790 -0.4219 10862TIP3 OH289159 2.622 10.343 12.274 0.1349 -0.6564 -0.4977 10862TIP3 H189160 2.552 10.405 12.298 0.2630 -0.5510 -0.3902 10862TIP3 H289161 2.700 10.398 12.270 0.1530 -0.7167 -0.9436 10863TIP3 OH289162 7.327 7.202 12.919 -0.3637 0.1691 0.0554 10863TIP3 H189163 7.249 7.224 12.868 -0.3427 0.8942 0.3300 10863TIP3 H289164 7.305 7.119 12.960 -1.7037 1.1998 1.5403 10864TIP3 OH289165 8.779 4.218 8.956 -0.4053 -0.2511 -0.0967 10864TIP3 H189166 8.861 4.268 8.961 -0.2716 -0.5703 2.2036 10864TIP3 H289167 8.806 4.128 8.938 -0.3281 -0.2026 -0.2251 10865TIP3 OH289168 1.569 5.864 1.384 0.4837 -0.2416 -0.2236 10865TIP3 H189169 1.615 5.783 1.408 -0.5978 -0.7993 0.0187 10865TIP3 H289170 1.594 5.926 1.452 0.5449 -0.6616 0.1453 10866TIP3 OH289171 7.530 11.461 0.274 0.6724 -0.5986 0.1588 10866TIP3 H189172 7.584 11.491 0.201 -0.1584 -0.7287 -0.5303 10866TIP3 H289173 7.554 11.518 0.347 -0.1622 1.1392 -0.8571 10867TIP3 OH289174 8.133 4.719 13.150 -0.5261 0.4129 -0.3093 10867TIP3 H189175 8.067 4.784 13.127 -0.6857 0.0935 -0.7614 10867TIP3 H289176 8.107 4.688 13.237 -0.3527 1.0706 -0.0159 10868TIP3 OH289177 5.491 8.973 1.594 -0.0790 -0.0925 -0.4452 10868TIP3 H189178 5.581 8.942 1.586 0.5151 1.6838 -1.1365 10868TIP3 H289179 5.466 8.998 1.505 -1.4547 -1.0329 -0.3479 10869TIP3 OH289180 10.005 6.032 10.389 -0.7328 -0.0476 0.3838 10869TIP3 H189181 10.032 6.078 10.310 0.1516 -3.4680 -1.4985 10869TIP3 H289182 9.918 5.998 10.368 -1.2342 0.4296 1.5979 10870TIP3 OH289183 11.347 6.100 10.410 0.2774 0.6981 -0.8819 10870TIP3 H189184 11.320 6.190 10.431 0.6596 0.9982 -1.6592 10870TIP3 H289185 11.292 6.075 10.336 -1.5093 -0.5892 0.7660 10871TIP3 OH289186 9.428 4.647 12.471 -0.2134 -0.3269 -1.1582 10871TIP3 H189187 9.465 4.735 12.479 2.2058 -1.3835 1.0075 10871TIP3 H289188 9.367 4.639 12.544 -1.2646 -0.1368 -1.9897 10872TIP3 OH289189 5.773 2.361 12.454 -0.3170 -0.2410 0.6124 10872TIP3 H189190 5.681 2.352 12.429 -0.2015 1.2320 -0.4990 10872TIP3 H289191 5.772 2.368 12.549 -1.1541 -2.1398 0.7887 10873TIP3 OH289192 8.599 0.978 9.792 -0.1037 -0.5285 0.2638 10873TIP3 H189193 8.557 1.058 9.759 0.1177 -1.3082 -2.1168 10873TIP3 H289194 8.575 0.975 9.885 -2.4133 0.8544 -0.1960 10874TIP3 OH289195 5.886 10.761 1.617 -0.1994 0.7334 0.4250 10874TIP3 H189196 5.799 10.752 1.657 -0.1997 -0.7002 0.1587 10874TIP3 H289197 5.941 10.702 1.669 1.0452 2.9370 1.7197 10875TIP3 OH289198 6.719 2.342 10.184 -0.0450 0.0695 0.0989 10875TIP3 H189199 6.783 2.373 10.249 1.3184 0.3058 -1.3169 10875TIP3 H289200 6.766 2.344 10.101 -1.4221 -1.2992 -0.7514 10876TIP3 OH289201 3.969 7.930 9.065 0.5890 0.3601 -0.3162 10876TIP3 H189202 4.040 7.893 9.012 0.2749 -0.6263 -0.0831 10876TIP3 H289203 3.920 7.853 9.095 0.7906 0.8913 1.4511 10877TIP3 OH289204 9.303 1.234 10.356 -0.1365 -0.4368 0.5470 10877TIP3 H189205 9.213 1.237 10.323 0.0354 -0.7740 0.0384 10877TIP3 H289206 9.294 1.236 10.451 -0.6023 1.7034 0.5034 10878TIP3 OH289207 10.307 7.022 9.114 -0.2249 -0.2376 0.0170 10878TIP3 H189208 10.376 7.044 9.051 0.2482 1.6613 1.1302 10878TIP3 H289209 10.227 7.017 9.061 0.5600 -1.3843 -1.1134 10879TIP3 OH289210 5.537 10.375 9.833 0.3685 -0.3723 -0.1825 10879TIP3 H189211 5.584 10.440 9.780 2.0765 -1.9513 -0.6773 10879TIP3 H289212 5.578 10.292 9.812 -1.9856 -1.7191 0.1788 10880TIP3 OH289213 7.105 1.665 9.743 -0.0594 0.4140 0.0072 10880TIP3 H189214 7.143 1.745 9.780 -0.2081 0.5844 -0.2081 10880TIP3 H289215 7.060 1.694 9.664 2.1887 -0.2489 -1.6077 10881TIP3 OH289216 8.595 5.355 0.247 -0.2006 0.0695 -0.1723 10881TIP3 H189217 8.624 5.273 0.286 -0.1124 0.4058 0.4959 10881TIP3 H289218 8.659 5.373 0.178 -0.0375 -0.2629 -0.1072 10882TIP3 OH289219 1.215 9.788 11.526 0.0045 -0.9141 -0.5389 10882TIP3 H189220 1.194 9.768 11.617 1.4252 -0.2428 -0.0403 10882TIP3 H289221 1.311 9.790 11.523 -0.0251 0.3740 -1.7434 10883TIP3 OH289222 4.077 9.998 11.428 0.3968 -0.0892 -0.2900 10883TIP3 H189223 4.080 10.093 11.444 -1.8228 -0.1103 0.6953 10883TIP3 H289224 4.103 9.960 11.512 0.9189 -0.3559 -0.5719 10884TIP3 OH289225 4.923 2.920 9.665 0.2187 -0.1759 -0.5608 10884TIP3 H189226 4.935 2.933 9.759 0.6541 0.1719 -0.6633 10884TIP3 H289227 4.932 3.007 9.627 0.0796 -0.3199 -0.9293 10885TIP3 OH289228 9.328 10.558 11.012 -0.1672 0.0180 -0.2927 10885TIP3 H189229 9.297 10.494 11.077 0.9575 -0.3873 -0.1278 10885TIP3 H289230 9.377 10.622 11.064 0.4271 -0.1036 -0.6956 10886TIP3 OH289231 8.392 6.845 11.673 -0.0736 -0.2349 -0.3294 10886TIP3 H189232 8.395 6.803 11.587 -0.3718 -1.1350 0.0846 10886TIP3 H289233 8.476 6.890 11.680 0.9471 -2.0376 -0.1912 10887TIP3 OH289234 3.914 5.492 11.060 -0.4836 -0.6551 0.2577 10887TIP3 H189235 3.878 5.484 10.971 -1.1718 0.8711 0.3760 10887TIP3 H289236 4.008 5.501 11.046 -0.6934 0.7690 -0.4175 10888TIP3 OH289237 8.186 7.039 9.951 0.2724 -0.2531 -0.1479 10888TIP3 H189238 8.170 7.101 9.879 -0.5791 -0.5684 -0.2317 10888TIP3 H289239 8.177 7.092 10.030 0.3263 -0.1019 -0.2407 10889TIP3 OH289240 6.823 4.616 12.557 -0.2394 0.2193 -0.4129 10889TIP3 H189241 6.897 4.656 12.511 -0.4397 0.3179 -0.6543 10889TIP3 H289242 6.830 4.649 12.646 0.9354 -1.0296 -0.0009 10890TIP3 OH289243 11.556 3.728 10.695 -0.0662 0.2975 -0.5447 10890TIP3 H189244 11.616 3.657 10.714 -2.1079 -1.2281 0.6542 10890TIP3 H289245 11.534 3.765 10.780 -0.1530 1.4299 -1.0309 10891TIP3 OH289246 5.358 9.141 9.891 -0.2551 0.4446 0.4996 10891TIP3 H189247 5.388 9.231 9.875 -0.9632 0.6802 0.4372 10891TIP3 H289248 5.331 9.109 9.805 -0.3304 0.3009 0.5764 10892TIP3 OH289249 10.137 8.990 11.615 0.3001 0.1467 -0.5066 10892TIP3 H189250 10.064 9.049 11.598 0.9005 0.9912 -0.2813 10892TIP3 H289251 10.185 9.033 11.686 1.1166 -0.2847 -0.7848 10893TIP3 OH289252 2.807 8.871 0.956 -0.7074 -0.0126 0.3519 10893TIP3 H189253 2.829 8.916 0.874 2.0538 -0.9501 0.4829 10893TIP3 H289254 2.804 8.940 1.022 -1.0298 0.5061 -0.2006 10894TIP3 OH289255 10.538 4.383 12.980 0.2701 -0.2860 -0.2842 10894TIP3 H189256 10.449 4.349 12.977 0.3180 -0.3517 -1.1997 10894TIP3 H289257 10.539 4.455 12.916 0.9621 -0.5198 -0.5462 10895TIP3 OH289258 6.956 8.970 8.790 -0.0600 0.1939 -0.4182 10895TIP3 H189259 6.917 8.885 8.772 1.0020 -0.8193 1.7134 10895TIP3 H289260 6.974 8.969 8.884 1.8202 1.9743 -0.6822 10896TIP3 OH289261 5.791 0.673 10.792 -0.3359 -0.1431 0.4151 10896TIP3 H189262 5.735 0.744 10.823 -1.3336 -0.5017 -0.5450 10896TIP3 H289263 5.731 0.606 10.762 0.6107 -0.8259 0.0053 10897TIP3 OH289264 8.630 5.234 1.937 0.3415 0.3397 0.2069 10897TIP3 H189265 8.629 5.140 1.917 0.2515 0.4142 -0.1444 10897TIP3 H289266 8.544 5.251 1.975 0.8381 0.0179 1.5233 10898TIP3 OH289267 10.247 0.884 11.225 -0.1031 0.1317 0.0164 10898TIP3 H189268 10.168 0.924 11.261 -0.8414 -0.9975 -0.3044 10898TIP3 H289269 10.249 0.797 11.263 1.1601 0.2393 0.2389 10899TIP3 OH289270 10.879 9.473 13.231 0.9499 -0.0499 0.3030 10899TIP3 H189271 10.937 9.545 13.205 1.4736 -1.0268 -1.3914 10899TIP3 H289272 10.880 9.475 13.327 0.8390 2.2639 0.3160 10900TIP3 OH289273 5.681 4.080 4.707 0.1068 -0.2788 -0.1147 10900TIP3 H189274 5.678 4.167 4.746 -0.6931 -1.0550 1.6840 10900TIP3 H289275 5.659 4.020 4.780 -0.0252 -1.9213 -1.4408 10901TIP3 OH289276 1.805 7.970 11.315 0.0336 0.3431 -0.2684 10901TIP3 H189277 1.782 8.062 11.298 -0.7467 0.3114 0.5583 10901TIP3 H289278 1.781 7.956 11.406 -0.3062 -0.8245 -0.5268 10902TIP3 OH289279 8.804 9.973 12.750 0.3077 -0.6662 0.6224 10902TIP3 H189280 8.830 9.904 12.688 1.3386 0.2598 -0.0145 10902TIP3 H289281 8.740 10.025 12.702 0.7413 -0.2314 0.5167 10903TIP3 OH289282 7.960 3.886 13.022 -0.0206 -0.0129 -0.6900 10903TIP3 H189283 7.969 3.872 12.927 -0.4133 1.4740 -0.9745 10903TIP3 H289284 8.022 3.825 13.061 0.6224 -0.1976 -1.9382 10904TIP3 OH289285 0.802 3.386 12.576 0.1028 0.0566 0.3027 10904TIP3 H189286 0.876 3.341 12.536 -1.3549 -0.3125 -2.1482 10904TIP3 H289287 0.773 3.328 12.646 1.4089 -0.3046 0.5710 10905TIP3 OH289288 6.825 9.746 9.360 -0.5475 0.4856 0.0358 10905TIP3 H189289 6.824 9.748 9.265 2.1261 -0.0161 -0.0750 10905TIP3 H289290 6.733 9.736 9.385 -1.1433 -1.3803 -2.5421 10906TIP3 OH289291 9.840 6.572 2.673 -0.1160 0.1760 0.2029 10906TIP3 H189292 9.818 6.495 2.725 -0.5305 1.0652 1.4068 10906TIP3 H289293 9.842 6.644 2.736 1.3996 0.9785 -0.6967 10907TIP3 OH289294 1.811 0.635 10.369 0.3127 -0.7438 -0.4657 10907TIP3 H189295 1.766 0.675 10.443 -0.2249 0.5425 -1.4452 10907TIP3 H289296 1.869 0.704 10.336 -0.7291 -0.6613 -2.2956 10908TIP3 OH289297 4.124 1.791 1.272 -0.0887 0.2939 0.3904 10908TIP3 H189298 4.159 1.858 1.331 0.1087 -0.2635 0.9269 10908TIP3 H289299 4.192 1.781 1.205 0.9626 -0.9822 1.5838 10909TIP3 OH289300 9.164 1.904 12.063 -0.3124 0.0662 0.2172 10909TIP3 H189301 9.202 1.977 12.016 -0.0614 -0.0558 0.2282 10909TIP3 H289302 9.202 1.826 12.022 -0.3458 -0.0496 0.4009 10910TIP3 OH289303 4.635 6.512 9.591 -0.3277 -0.5060 -0.4889 10910TIP3 H189304 4.622 6.478 9.680 0.7248 0.4535 0.0609 10910TIP3 H289305 4.710 6.464 9.557 1.2457 1.2506 0.3376 10911TIP3 OH289306 8.871 3.519 10.537 0.5765 0.0573 -0.2219 10911TIP3 H189307 8.938 3.514 10.469 0.9586 1.1742 0.0574 10911TIP3 H289308 8.887 3.442 10.592 -0.8866 -1.9351 -2.3652 10912TIP3 OH289309 7.798 4.667 9.302 0.1699 0.2487 0.3357 10912TIP3 H189310 7.858 4.728 9.259 -1.0901 1.5075 0.3020 10912TIP3 H289311 7.733 4.647 9.235 -0.2214 -0.0304 0.7966 10913TIP3 OH289312 3.084 8.594 13.423 0.2418 -0.8827 -0.7948 10913TIP3 H189313 3.005 8.545 13.445 1.2723 -2.3694 -0.2572 10913TIP3 H289314 3.099 8.572 13.331 -1.6841 1.9477 -1.9174 10914TIP3 OH289315 6.569 3.881 2.315 -0.0777 -0.8522 -0.3930 10914TIP3 H189316 6.661 3.864 2.294 0.6395 -1.7020 2.9294 10914TIP3 H289317 6.556 3.973 2.292 1.4703 -0.8205 -1.2654 10915TIP3 OH289318 11.533 8.237 9.370 0.2627 0.2081 0.0905 10915TIP3 H189319 11.567 8.308 9.317 1.5886 -0.4358 0.0372 10915TIP3 H289320 11.459 8.202 9.319 0.6352 0.4979 -0.6646 10916TIP3 OH289321 3.862 7.545 9.644 -0.3189 -0.3775 0.3136 10916TIP3 H189322 3.884 7.463 9.601 1.1889 -0.6340 1.4961 10916TIP3 H289323 3.824 7.599 9.575 1.1519 -1.1100 -1.1340 10917TIP3 OH289324 3.087 3.564 11.319 0.3740 -0.7372 0.1807 10917TIP3 H189325 3.087 3.605 11.233 0.4514 -1.1789 -0.0339 10917TIP3 H289326 3.004 3.590 11.358 0.6625 0.0744 0.2739 10918TIP3 OH289327 10.120 6.943 11.903 0.6200 -0.3623 -0.6818 10918TIP3 H189328 10.063 6.997 11.848 1.2209 -0.4191 -1.3590 10918TIP3 H289329 10.156 6.877 11.844 1.0764 -0.5772 -0.1725 10919TIP3 OH289330 1.217 1.492 11.149 0.5119 -0.1266 0.3930 10919TIP3 H189331 1.143 1.543 11.117 -0.4352 -0.3682 2.1329 10919TIP3 H289332 1.290 1.555 11.151 0.4126 0.1053 -1.3408 10920TIP3 OH289333 7.739 9.105 0.875 0.3793 -0.4179 0.2631 10920TIP3 H189334 7.742 9.169 0.804 -0.2286 -2.0864 -1.3345 10920TIP3 H289335 7.815 9.049 0.860 -0.4412 -1.5316 0.1669 10921TIP3 OH289336 2.403 2.345 9.939 0.0542 -0.2475 -0.5226 10921TIP3 H189337 2.323 2.317 9.984 -1.2155 1.4289 -1.6177 10921TIP3 H289338 2.454 2.265 9.928 -1.2781 -1.2853 0.5805 10922TIP3 OH289339 2.192 1.846 11.843 0.1113 -0.7985 -0.2217 10922TIP3 H189340 2.269 1.838 11.900 -0.7919 2.8460 1.8546 10922TIP3 H289341 2.222 1.901 11.770 0.0380 -1.3674 -0.6857 10923TIP3 OH289342 9.872 4.958 3.412 -0.4905 0.4103 -0.0263 10923TIP3 H189343 9.861 4.964 3.507 -0.2604 1.0212 -0.0359 10923TIP3 H289344 9.783 4.969 3.377 -1.0160 -2.4113 0.2055 10924TIP3 OH289345 8.080 0.390 9.795 -0.7068 -0.2906 0.1191 10924TIP3 H189346 8.052 0.465 9.744 0.5648 0.3573 0.3333 10924TIP3 H289347 8.001 0.363 9.843 -1.2762 0.6589 -0.2476 10925TIP3 OH289348 7.172 4.579 3.869 0.8356 0.3976 0.6006 10925TIP3 H189349 7.081 4.584 3.837 1.0345 -0.7522 -0.2131 10925TIP3 H289350 7.165 4.595 3.963 -0.0912 1.3033 0.4010 10926TIP3 OH289351 1.729 1.149 11.850 -0.3980 -1.0798 -0.6688 10926TIP3 H189352 1.635 1.133 11.848 -0.6705 0.3840 -0.7429 10926TIP3 H289353 1.747 1.196 11.768 0.1268 -0.0772 0.0022 10927TIP3 OH289354 11.378 5.306 13.472 -0.0218 0.0793 -0.2602 10927TIP3 H189355 11.370 5.213 13.451 -0.0881 -0.1729 0.7882 10927TIP3 H289356 11.402 5.306 13.565 4.0124 0.9677 -1.1208 10928TIP3 OH289357 5.397 1.746 1.028 -0.1770 0.4315 0.2717 10928TIP3 H189358 5.409 1.667 1.080 -0.6098 -0.2880 -0.7000 10928TIP3 H289359 5.437 1.726 0.944 1.5594 1.9973 0.6458 10929TIP3 OH289360 5.086 1.598 1.000 -0.3132 -0.5940 0.4871 10929TIP3 H189361 5.008 1.541 1.003 0.0988 -1.1486 0.8673 10929TIP3 H289362 5.120 1.596 1.089 0.7685 -1.2486 0.0697 10930TIP3 OH289363 6.848 4.623 11.065 0.4423 0.1816 0.3836 10930TIP3 H189364 6.825 4.646 11.155 -3.9030 1.4528 -0.7891 10930TIP3 H289365 6.861 4.708 11.022 2.2472 -0.4027 -0.2974 10931TIP3 OH289366 10.603 2.941 12.052 -0.3275 -0.2752 0.0827 10931TIP3 H189367 10.607 3.033 12.027 -0.0627 -0.1431 0.6090 10931TIP3 H289368 10.531 2.905 11.999 -1.0196 0.4324 0.5210 10932TIP3 OH289369 0.342 5.876 12.101 0.9990 0.5879 0.1342 10932TIP3 H189370 0.285 5.900 12.174 0.8189 1.1966 -0.2021 10932TIP3 H289371 0.394 5.955 12.084 0.1854 0.8673 -1.1865 10933TIP3 OH289372 9.890 5.601 3.727 -0.0787 0.5797 -0.2541 10933TIP3 H189373 9.857 5.691 3.720 1.1195 0.9292 -1.7678 10933TIP3 H289374 9.811 5.547 3.728 -0.7865 1.5861 -0.4765 10934TIP3 OH289375 8.323 7.494 12.101 0.3074 0.8433 -0.1989 10934TIP3 H189376 8.269 7.435 12.049 2.4407 -0.4391 -1.0977 10934TIP3 H289377 8.356 7.439 12.173 0.7816 1.4601 0.0681 10935TIP3 OH289378 8.658 7.333 9.017 -0.4293 -0.2909 0.1300 10935TIP3 H189379 8.686 7.393 9.086 0.1276 -0.1680 -0.1910 10935TIP3 H289380 8.671 7.383 8.936 0.1587 -0.8798 -0.1500 10936TIP3 OH289381 2.976 0.822 12.563 -0.4618 0.5195 -0.1679 10936TIP3 H189382 3.006 0.743 12.519 -0.0888 1.2709 -1.3121 10936TIP3 H289383 3.034 0.832 12.638 -2.5998 -2.1089 2.0309 10937TIP3 OH289384 8.808 2.979 9.511 0.2015 -0.3674 -0.8494 10937TIP3 H189385 8.763 2.910 9.463 0.4843 1.2292 -3.6403 10937TIP3 H289386 8.762 3.060 9.487 0.2596 0.5530 1.8110 10938TIP3 OH289387 2.761 6.156 0.103 -0.7572 -0.5739 -0.3464 10938TIP3 H189388 2.677 6.112 0.115 -1.4386 -0.1382 -3.0040 10938TIP3 H289389 2.825 6.084 0.101 -1.3816 -1.1294 -0.8388 10939TIP3 OH289390 8.092 0.712 2.162 0.2467 -0.2898 0.2574 10939TIP3 H189391 8.031 0.734 2.091 0.4133 2.3824 0.8401 10939TIP3 H289392 8.163 0.665 2.118 -0.3819 -0.0585 -1.0910 10940TIP3 OH289393 8.865 1.893 10.528 -0.2496 -0.0237 -0.4909 10940TIP3 H189394 8.940 1.950 10.510 -1.8879 2.0148 -1.2080 10940TIP3 H289395 8.876 1.868 10.620 1.1221 0.5069 -0.4783 10941TIP3 OH289396 7.707 6.235 9.527 -0.2427 0.3556 0.1718 10941TIP3 H189397 7.634 6.236 9.590 -0.3958 0.7163 -0.0106 10941TIP3 H289398 7.762 6.163 9.557 -0.1411 0.7307 0.9204 10942TIP3 OH289399 7.157 0.097 9.121 -0.2597 -0.5156 -0.0088 10942TIP3 H189400 7.172 0.137 9.035 -1.0573 -0.3459 -0.0786 10942TIP3 H289401 7.079 0.042 9.108 1.2667 -2.7976 -0.1365 10943TIP3 OH289402 10.650 1.049 11.148 0.2811 0.1246 -0.4663 10943TIP3 H189403 10.729 1.001 11.125 -0.1888 -1.0006 0.2115 10943TIP3 H289404 10.661 1.072 11.240 -1.0335 -1.8540 0.2547 10944TIP3 OH289405 9.251 0.708 1.202 -0.3771 -0.0072 -0.0091 10944TIP3 H189406 9.286 0.682 1.287 0.8940 1.5090 -0.0422 10944TIP3 H289407 9.241 0.803 1.207 -0.7312 0.0550 -1.3957 10945TIP3 OH289408 7.596 5.479 10.530 0.1194 0.0256 0.1075 10945TIP3 H189409 7.637 5.466 10.616 0.8168 -2.5349 -0.5301 10945TIP3 H289410 7.637 5.559 10.497 0.5186 0.5603 1.7759 10946TIP3 OH289411 10.700 4.488 0.093 0.4377 0.2472 0.6119 10946TIP3 H189412 10.707 4.412 0.150 -3.7655 1.0676 2.6239 10946TIP3 H289413 10.668 4.453 0.009 0.8561 -0.4251 0.7368 10947TIP3 OH289414 1.401 7.188 3.958 -0.5192 -0.0771 0.1238 10947TIP3 H189415 1.316 7.229 3.974 -1.4126 -1.5049 -0.7288 10947TIP3 H289416 1.384 7.094 3.963 1.5701 -0.4582 2.7141 10948TIP3 OH289417 7.975 1.577 1.370 0.1179 0.4181 -0.1474 10948TIP3 H189418 8.037 1.504 1.371 0.0453 0.3175 2.4837 10948TIP3 H289419 8.023 1.647 1.325 0.2241 -1.1104 -2.6382 10949TIP3 OH289420 8.242 6.146 13.130 -0.3877 0.0742 -0.4607 10949TIP3 H189421 8.252 6.066 13.078 -1.6366 -0.0525 -0.5404 10949TIP3 H289422 8.305 6.137 13.201 0.3392 -0.4131 -1.1596 10950TIP3 OH289423 9.526 9.728 2.970 0.0653 0.1439 0.0979 10950TIP3 H189424 9.523 9.672 2.892 -1.7861 -0.2963 0.4284 10950TIP3 H289425 9.590 9.796 2.948 0.0094 -0.3007 -1.5937 10951TIP3 OH289426 0.529 2.906 10.126 -0.4338 -0.1502 0.2692 10951TIP3 H189427 0.592 2.843 10.160 -1.2459 -0.4631 1.2553 10951TIP3 H289428 0.446 2.858 10.124 -0.7689 0.4262 -0.4522 10952TIP3 OH289429 9.469 2.619 11.210 0.1773 0.7204 0.3400 10952TIP3 H189430 9.465 2.633 11.305 0.1131 -1.1549 0.6484 10952TIP3 H289431 9.422 2.538 11.196 0.4697 0.8035 -1.2806 10953TIP3 OH289432 4.380 7.346 11.505 -0.1770 0.4182 -0.6255 10953TIP3 H189433 4.440 7.382 11.440 0.6026 -0.1474 -0.2400 10953TIP3 H289434 4.308 7.310 11.454 1.1167 -1.3594 -1.3285 10954TIP3 OH289435 5.048 4.506 10.369 0.1785 -0.0411 -0.2522 10954TIP3 H189436 5.021 4.532 10.281 -0.0814 1.8085 0.3172 10954TIP3 H289437 4.977 4.449 10.400 0.6119 -1.2729 -1.4680 10955TIP3 OH289438 10.201 11.075 10.633 -0.8006 0.1267 0.2785 10955TIP3 H189439 10.249 11.157 10.647 -1.1675 0.2901 0.5919 10955TIP3 H289440 10.175 11.078 10.542 0.7515 -0.4843 -0.2185 10956TIP3 OH289441 0.139 -0.009 10.219 -0.4844 -0.1162 -0.2510 10956TIP3 H189442 0.054 -0.018 10.176 -0.9602 -0.0687 0.6744 10956TIP3 H289443 0.190 0.044 10.157 -1.7456 1.5112 0.0219 10957TIP3 OH289444 5.993 11.200 12.535 -0.8055 -0.6459 -0.0807 10957TIP3 H189445 6.023 11.286 12.564 -0.4629 0.1101 -2.4355 10957TIP3 H289446 6.049 11.137 12.580 -0.6510 0.3695 1.2015 10958TIP3 OH289447 0.113 8.421 11.941 0.0699 -0.3544 -0.5358 10958TIP3 H189448 0.116 8.329 11.916 -1.1431 -0.4753 -0.3318 10958TIP3 H289449 0.019 8.441 11.946 0.2572 1.5200 -2.8310 10959TIP3 OH289450 7.207 7.710 10.112 -0.1732 -0.0177 0.3816 10959TIP3 H189451 7.280 7.704 10.173 -0.5630 0.4605 0.9117 10959TIP3 H289452 7.197 7.622 10.077 0.5159 -0.1327 0.4727 10960TIP3 OH289453 6.624 8.523 10.819 -0.2695 -0.0423 -0.4969 10960TIP3 H189454 6.636 8.435 10.855 -1.1432 0.5526 1.4391 10960TIP3 H289455 6.703 8.540 10.768 -0.1507 -1.9815 -1.0213 10961TIP3 OH289456 5.284 10.841 11.855 -0.0201 -0.0029 0.1639 10961TIP3 H189457 5.251 10.881 11.774 2.3890 -0.6271 -1.2272 10961TIP3 H289458 5.276 10.910 11.921 0.3495 1.4295 -1.2308 10962TIP3 OH289459 9.251 9.970 1.511 0.2481 0.1268 -0.2674 10962TIP3 H189460 9.224 9.980 1.602 1.7739 0.2446 0.1974 10962TIP3 H289461 9.345 9.985 1.512 0.3696 -0.3562 -1.7959 10963TIP3 OH289462 4.944 8.195 4.273 0.3495 -0.3185 0.0562 10963TIP3 H189463 4.871 8.240 4.230 1.1136 1.2477 0.3145 10963TIP3 H289464 4.914 8.183 4.363 1.3349 2.8611 0.9532 10964TIP3 OH289465 4.497 1.323 0.469 -0.4721 0.0310 0.2659 10964TIP3 H189466 4.437 1.277 0.410 -0.4699 1.9840 -1.3823 10964TIP3 H289467 4.575 1.340 0.417 0.4703 -0.1492 1.5644 10965TIP3 OH289468 10.448 1.396 10.106 0.5851 0.3577 -0.1630 10965TIP3 H189469 10.419 1.385 10.015 -1.7623 1.0825 0.4420 10965TIP3 H289470 10.440 1.308 10.144 0.9211 0.1943 -0.4553 10966TIP3 OH289471 9.075 1.126 11.988 0.3312 0.0834 -0.0684 10966TIP3 H189472 9.020 1.145 12.064 -0.0122 0.3964 -0.3866 10966TIP3 H289473 9.164 1.123 12.022 0.2799 1.1177 0.2006 10967TIP3 OH289474 2.726 2.943 10.437 0.4650 0.1041 -0.0517 10967TIP3 H189475 2.722 2.848 10.446 -0.3301 -0.1051 -2.0179 10967TIP3 H289476 2.758 2.974 10.522 1.0673 -1.9216 0.5206 10968TIP3 OH289477 7.153 7.437 11.037 0.0464 0.4539 -0.5886 10968TIP3 H189478 7.113 7.430 10.951 -0.2637 2.3334 -0.6378 10968TIP3 H289479 7.227 7.497 11.025 1.8851 -1.5823 -0.1250 10969TIP3 OH289480 9.198 4.192 4.387 0.5349 0.2118 -0.3336 10969TIP3 H189481 9.230 4.102 4.377 0.9514 0.3981 -0.7038 10969TIP3 H289482 9.122 4.197 4.329 -0.4701 -0.3688 0.8937 10970TIP3 OH289483 9.550 5.689 0.340 -0.7175 0.2181 0.0741 10970TIP3 H189484 9.600 5.730 0.269 -1.0057 1.0981 0.3600 10970TIP3 H289485 9.470 5.741 0.345 -1.7325 -1.2238 -0.4382 10971TIP3 OH289486 7.985 2.664 2.525 0.7660 0.0277 0.3313 10971TIP3 H189487 8.035 2.707 2.455 2.0449 0.1155 1.2577 10971TIP3 H289488 8.050 2.646 2.593 -0.6110 0.8495 1.9341 10972TIP3 OH289489 8.882 10.371 10.015 0.0463 0.1679 0.1751 10972TIP3 H189490 8.932 10.448 9.989 -1.9499 1.6810 0.5263 10972TIP3 H289491 8.855 10.331 9.932 1.2190 -0.2565 -0.0098 10973TIP3 OH289492 7.790 11.010 3.299 0.0495 -0.2899 0.7630 10973TIP3 H189493 7.764 11.004 3.207 0.4203 -1.1221 0.7075 10973TIP3 H289494 7.757 11.095 3.327 -1.4474 -0.6721 0.2810 10974TIP3 OH289495 1.277 3.442 2.885 0.3353 0.0966 -0.1815 10974TIP3 H189496 1.246 3.373 2.827 1.1492 -0.8755 0.5024 10974TIP3 H289497 1.329 3.397 2.951 0.7785 1.3529 0.3724 10975TIP3 OH289498 8.682 2.393 10.573 -0.4533 0.0018 -0.0108 10975TIP3 H189499 8.589 2.406 10.552 0.0152 0.3779 -2.0504 10975TIP3 H289500 8.720 2.480 10.568 -0.2466 0.1708 2.6684 10976TIP3 OH289501 0.441 10.099 12.265 -0.3032 -0.4806 -0.1233 10976TIP3 H189502 0.526 10.091 12.308 0.0776 -0.1793 -0.7994 10976TIP3 H289503 0.378 10.101 12.337 0.0559 -2.8380 0.3292 10977TIP3 OH289504 6.520 2.431 9.566 -0.0163 -0.0091 -0.4555 10977TIP3 H189505 6.481 2.344 9.567 -0.9043 0.3643 1.1738 10977TIP3 H289506 6.448 2.490 9.589 1.0849 0.9052 0.7830 10978TIP3 OH289507 9.423 7.733 3.908 -0.0789 0.1535 -0.5193 10978TIP3 H189508 9.346 7.790 3.912 -1.0366 -1.1082 -0.2283 10978TIP3 H289509 9.389 7.646 3.927 1.3306 -0.5367 -1.0233 10979TIP3 OH289510 5.677 4.439 9.178 -0.1966 0.2826 -0.3384 10979TIP3 H189511 5.671 4.510 9.114 0.7054 -1.3615 -2.4071 10979TIP3 H289512 5.770 4.432 9.198 -0.1392 -0.8660 -0.8992 10980TIP3 OH289513 5.385 8.238 9.855 -0.5501 -0.0540 0.1894 10980TIP3 H189514 5.466 8.254 9.904 0.0085 -0.6769 -0.5225 10980TIP3 H289515 5.362 8.148 9.876 0.1948 -0.6425 -1.3930 10981TIP3 OH289516 8.565 1.553 11.125 -0.0047 -0.1083 -0.6083 10981TIP3 H189517 8.654 1.530 11.098 0.0568 -0.6093 0.0075 10981TIP3 H289518 8.528 1.471 11.156 -0.8286 0.0075 -1.2394 10982TIP3 OH289519 7.166 9.184 8.388 0.0980 0.4014 -0.7966 10982TIP3 H189520 7.251 9.228 8.398 -0.1359 0.8171 -0.5949 10982TIP3 H289521 7.114 9.245 8.336 -0.1392 0.2298 -0.7617 10983TIP3 OH289522 7.389 3.470 4.679 0.5402 0.3325 0.0098 10983TIP3 H189523 7.376 3.408 4.607 -1.3028 0.5251 0.1455 10983TIP3 H289524 7.447 3.537 4.643 -2.2097 1.7240 -2.1737 10984TIP3 OH289525 1.643 6.580 9.355 -0.2041 -0.1434 0.5303 10984TIP3 H189526 1.674 6.490 9.360 0.0583 -0.0504 0.5638 10984TIP3 H289527 1.679 6.614 9.273 -2.2805 -0.8177 -0.7317 10985TIP3 OH289528 10.085 2.454 8.835 -0.4209 -0.0586 -0.1675 10985TIP3 H189529 10.077 2.387 8.767 0.5754 -2.0782 1.5599 10985TIP3 H289530 10.165 2.431 8.882 -1.4798 0.7092 2.1830 10986TIP3 OH289531 10.075 6.096 9.911 0.1728 0.2463 -0.0454 10986TIP3 H189532 10.064 6.038 9.986 -2.6783 -0.7191 -1.0677 10986TIP3 H289533 10.068 6.184 9.947 -0.6227 -0.1908 0.8990 10987TIP3 OH289534 3.460 11.230 8.630 -0.6118 -0.5915 -0.1734 10987TIP3 H189535 3.447 11.148 8.678 -0.1034 -1.7617 -1.9573 10987TIP3 H289536 3.490 11.204 8.543 1.1084 1.5376 -0.3243 10988TIP3 OH289537 5.456 10.044 1.488 -0.4482 0.3247 -0.0938 10988TIP3 H189538 5.514 10.072 1.559 -0.6421 0.7871 -0.1160 10988TIP3 H289539 5.484 10.095 1.412 0.5330 -0.9949 -0.6742 10989TIP3 OH289540 10.569 2.336 4.938 0.3126 0.1575 0.4937 10989TIP3 H189541 10.544 2.350 5.029 -0.0385 1.0236 0.2745 10989TIP3 H289542 10.584 2.424 4.903 -3.0882 0.1816 -1.2675 10990TIP3 OH289543 2.140 6.620 9.014 0.3167 0.6299 -0.2680 10990TIP3 H189544 2.113 6.711 9.014 -0.9072 0.2923 0.4617 10990TIP3 H289545 2.165 6.602 8.923 -1.7370 1.0414 -0.9620 10991TIP3 OH289546 9.605 9.640 11.900 0.3266 -0.3436 -0.5305 10991TIP3 H189547 9.573 9.727 11.925 1.9730 0.7465 -1.9540 10991TIP3 H289548 9.688 9.632 11.947 -1.0249 -2.3598 1.7127 10992TIP3 OH289549 4.011 0.240 12.151 0.4086 0.5475 0.1895 10992TIP3 H189550 3.936 0.235 12.211 0.4635 1.4355 0.3379 10992TIP3 H289551 4.088 0.233 12.208 0.4726 -1.4922 -0.0598 10993TIP3 OH289552 10.183 3.404 0.706 0.3628 -0.8370 -0.1459 10993TIP3 H189553 10.126 3.481 0.709 0.2241 -0.9752 1.4197 10993TIP3 H289554 10.190 3.384 0.613 -0.3802 0.4871 -0.5206 10994TIP3 OH289555 0.640 1.241 11.681 0.0528 -0.2494 0.1312 10994TIP3 H189556 0.712 1.282 11.633 -0.5216 -1.9934 -2.4381 10994TIP3 H289557 0.647 1.148 11.658 -1.4299 -0.8661 1.9862 10995TIP3 OH289558 5.252 10.775 13.445 0.3900 -0.2577 0.3076 10995TIP3 H189559 5.191 10.802 13.514 -1.0943 0.5580 -1.2259 10995TIP3 H289560 5.310 10.850 13.433 -0.4356 0.2826 -0.4421 10996TIP3 OH289561 9.360 8.655 3.042 0.1907 0.0458 0.1513 10996TIP3 H189562 9.445 8.689 3.014 0.4439 0.6634 1.5502 10996TIP3 H289563 9.303 8.732 3.044 -1.5624 -0.8350 -4.3479 10997TIP3 OH289564 5.213 1.994 8.616 0.0788 -0.1165 0.3719 10997TIP3 H189565 5.287 2.044 8.651 1.4442 -0.3939 -1.9650 10997TIP3 H289566 5.175 2.050 8.549 -0.6185 -0.7818 0.1928 10998TIP3 OH289567 8.776 9.296 2.154 0.0346 0.1157 -0.5514 10998TIP3 H189568 8.849 9.354 2.176 0.3587 1.1145 -3.7105 10998TIP3 H289569 8.714 9.306 2.226 1.8993 1.1952 0.9809 10999TIP3 OH289570 9.024 9.866 10.763 0.4245 0.0598 -0.5416 10999TIP3 H189571 9.040 9.889 10.672 -1.7011 1.0440 -0.7258 10999TIP3 H289572 9.018 9.771 10.764 2.1778 -0.0982 -1.0763 11000TIP3 OH289573 5.884 8.593 11.178 0.7908 0.2340 0.3532 11000TIP3 H189574 5.911 8.679 11.211 1.0760 0.5469 -0.6561 11000TIP3 H289575 5.942 8.531 11.222 0.6409 0.5590 1.0256 11001TIP3 OH289576 10.023 3.251 3.879 0.2333 0.1557 -0.4014 11001TIP3 H189577 10.061 3.331 3.917 -0.7657 1.6943 -2.4609 11001TIP3 H289578 9.942 3.238 3.928 -0.0766 0.9902 -0.6681 11002TIP3 OH289579 9.042 1.670 4.463 0.1869 -0.5560 0.5562 11002TIP3 H189580 8.957 1.662 4.421 -0.2952 -3.3186 1.8291 11002TIP3 H289581 9.077 1.753 4.431 -3.0773 0.8471 0.2265 11003TIP3 OH289582 1.055 1.307 12.878 -0.1402 -0.4243 0.0944 11003TIP3 H189583 1.100 1.286 12.960 1.1745 -0.7311 -0.6833 11003TIP3 H289584 1.071 1.231 12.822 -0.9694 -0.1815 -0.4910 11004TIP3 OH289585 5.116 9.360 12.402 -0.0424 0.1338 -0.2338 11004TIP3 H189586 5.199 9.340 12.445 -0.3592 -0.5328 0.0761 11004TIP3 H289587 5.099 9.451 12.424 -0.3342 -0.2674 1.3113 11005TIP3 OH289588 3.377 3.743 12.539 -0.1593 0.0385 -0.4541 11005TIP3 H189589 3.428 3.664 12.553 0.3142 0.7364 2.2995 11005TIP3 H289590 3.289 3.712 12.516 0.2650 -1.2372 -0.4169 11006TIP3 OH289591 9.741 4.148 11.014 -0.4049 -0.2115 0.7154 11006TIP3 H189592 9.834 4.162 10.999 -0.1438 -2.5305 -0.4393 11006TIP3 H289593 9.734 4.125 11.107 0.3640 -1.0554 0.5789 11007TIP3 OH289594 1.572 0.584 11.064 -0.7784 -0.3509 0.5817 11007TIP3 H189595 1.534 0.497 11.075 -0.1341 -0.5060 1.8300 11007TIP3 H289596 1.498 0.641 11.044 -1.1711 -1.2180 -0.4991 11008TIP3 OH289597 0.077 6.163 9.036 -0.2082 0.5136 -1.0199 11008TIP3 H189598 0.015 6.212 8.982 0.0917 -1.4034 -3.2872 11008TIP3 H289599 0.108 6.093 8.978 0.8564 -1.1380 1.4014 11009TIP3 OH289600 6.499 3.272 13.270 0.5194 -0.0627 0.0983 11009TIP3 H189601 6.411 3.272 13.307 1.7031 0.8783 3.2446 11009TIP3 H289602 6.546 3.205 13.320 1.5376 -0.7909 -1.7520 11010TIP3 OH289603 1.248 0.389 11.078 -0.1368 -0.0519 -0.2863 11010TIP3 H189604 1.251 0.416 10.987 2.3042 -1.3693 -0.6835 11010TIP3 H289605 1.225 0.296 11.075 3.0636 -0.9916 0.0688 11011TIP3 OH289606 10.522 6.490 2.832 0.0763 0.2655 -0.2591 11011TIP3 H189607 10.449 6.499 2.893 0.1402 0.3541 -0.1959 11011TIP3 H289608 10.594 6.454 2.884 0.8170 2.3303 0.2542 11012TIP3 OH289609 9.873 8.621 8.542 0.3385 0.3725 0.3072 11012TIP3 H189610 9.955 8.623 8.590 0.9783 0.1008 -0.7372 11012TIP3 H289611 9.887 8.555 8.473 -0.7961 0.2235 0.2034 11013TIP3 OH289612 9.168 9.522 11.477 -0.0322 -0.2345 0.8491 11013TIP3 H189613 9.211 9.584 11.536 0.6469 0.6978 -0.5745 11013TIP3 H289614 9.192 9.436 11.512 -0.4546 0.2659 2.4820 11014TIP3 OH289615 0.124 10.957 0.901 -0.1213 -0.0507 -0.0383 11014TIP3 H189616 0.068 10.940 0.976 0.5565 -3.0411 -0.0975 11014TIP3 H289617 0.063 10.972 0.828 -0.8422 -1.0504 0.3374 11015TIP3 OH289618 2.655 7.236 9.242 0.6850 -0.3178 -0.0273 11015TIP3 H189619 2.735 7.288 9.231 0.7171 -0.1007 1.0842 11015TIP3 H289620 2.652 7.179 9.165 2.0359 -0.4954 0.0259 11016TIP3 OH289621 0.056 7.301 9.692 -0.6769 -0.2402 -0.3739 11016TIP3 H189622 0.041 7.266 9.779 -1.7175 -0.8886 -0.7893 11016TIP3 H289623 0.133 7.254 9.660 0.2932 0.6823 0.5285 11017TIP3 OH289624 4.716 11.119 13.097 -0.3650 0.1246 -0.2161 11017TIP3 H189625 4.802 11.153 13.119 0.2732 -0.3567 -1.7978 11017TIP3 H289626 4.694 11.061 13.169 2.0331 -2.1021 -1.1040 11018TIP3 OH289627 7.951 8.181 8.719 -0.5460 0.2322 0.1523 11018TIP3 H189628 7.999 8.098 8.725 0.5178 0.6841 -1.4668 11018TIP3 H289629 7.996 8.230 8.650 -1.6644 1.8286 0.5004 11019TIP3 OH289630 3.508 10.569 10.889 -0.0866 0.5461 -0.5988 11019TIP3 H189631 3.540 10.607 10.971 -0.5667 0.2206 -0.2570 11019TIP3 H289632 3.413 10.580 10.892 -0.2619 -0.7899 -0.4159 11020TIP3 OH289633 7.517 0.033 9.451 0.0419 0.3072 -0.7285 11020TIP3 H189634 7.601 0.054 9.492 -0.2346 -0.8984 0.5345 11020TIP3 H289635 7.522 -0.061 9.434 -1.2054 0.1496 -0.2727 11021TIP3 OH289636 11.269 6.391 11.554 0.0727 -0.2365 -0.2248 11021TIP3 H189637 11.236 6.325 11.615 1.0239 0.9224 1.6198 11021TIP3 H289638 11.238 6.474 11.590 0.3596 0.4664 -1.5453 11022TIP3 OH289639 2.867 11.014 12.735 -0.1374 -0.0486 0.1852 11022TIP3 H189640 2.931 10.944 12.722 -1.5323 -1.2477 -0.5521 11022TIP3 H289641 2.788 10.983 12.691 -0.6608 2.2449 -0.6266 11023TIP3 OH289642 10.698 8.049 2.135 0.3682 -0.0194 -0.0144 11023TIP3 H189643 10.673 8.052 2.227 0.2044 2.2557 -0.0832 11023TIP3 H289644 10.696 7.956 2.112 -2.3428 -0.4313 1.5239 11024TIP3 OH289645 0.202 6.882 3.083 -0.6082 0.3367 0.4275 11024TIP3 H189646 0.242 6.968 3.085 0.9359 -0.3640 1.1417 11024TIP3 H289647 0.142 6.885 3.008 -1.9437 2.5743 1.4792 11025TIP3 OH289648 4.117 5.994 9.407 0.2461 -0.4340 0.2918 11025TIP3 H189649 4.171 5.969 9.331 -1.0106 -0.4799 -0.6158 11025TIP3 H289650 4.134 5.926 9.472 2.2668 0.2447 0.5491 11026TIP3 OH289651 2.561 1.851 11.099 -0.3026 0.8629 -0.0657 11026TIP3 H189652 2.597 1.936 11.074 -0.7268 0.6582 -1.4276 11026TIP3 H289653 2.633 1.789 11.085 -0.4832 0.7746 -0.6138 11027TIP3 OH289654 1.572 6.794 2.591 0.5677 -0.4415 -0.4553 11027TIP3 H189655 1.611 6.746 2.518 0.8975 -0.1119 -0.4949 11027TIP3 H289656 1.533 6.726 2.646 0.7362 -0.7281 -0.6886 11028TIP3 OH289657 10.703 7.689 10.401 0.3792 -0.2668 -0.0782 11028TIP3 H189658 10.668 7.678 10.489 -2.7627 1.2739 -0.9918 11028TIP3 H289659 10.699 7.601 10.362 -1.9032 -0.2844 0.1147 11029TIP3 OH289660 8.045 2.462 13.193 0.1420 -0.1416 -0.6794 11029TIP3 H189661 7.950 2.460 13.180 0.1966 0.6486 -1.3225 11029TIP3 H289662 8.079 2.400 13.129 0.0405 -0.7306 -0.1701 11030TIP3 OH289663 2.633 6.437 10.387 -0.1732 0.7621 -0.1806 11030TIP3 H189664 2.599 6.364 10.337 -0.2996 0.5291 0.2368 11030TIP3 H289665 2.715 6.460 10.344 0.0804 0.0983 -0.0590 11031TIP3 OH289666 7.103 10.969 11.801 0.4303 -0.0956 0.6669 11031TIP3 H189667 7.179 10.915 11.782 -0.0145 -0.1988 -0.9591 11031TIP3 H289668 7.110 10.990 11.894 1.7095 -1.2240 0.8381 11032TIP3 OH289669 7.102 4.576 2.523 -0.4794 0.3276 0.0840 11032TIP3 H189670 7.137 4.519 2.591 -2.2622 -1.3397 -0.2843 11032TIP3 H289671 7.169 4.643 2.510 1.3507 -1.1959 1.1545 11033TIP3 OH289672 8.730 2.270 1.496 -0.3655 -0.0941 -0.3449 11033TIP3 H189673 8.706 2.192 1.546 -0.9433 1.6738 2.4089 11033TIP3 H289674 8.715 2.342 1.557 3.4503 1.9383 -1.4785 11034TIP3 OH289675 6.774 3.218 0.549 0.3070 -0.0917 -0.2179 11034TIP3 H189676 6.741 3.155 0.613 4.0609 -1.0949 0.9414 11034TIP3 H289677 6.749 3.304 0.585 -0.3835 -0.7393 0.9181 11035TIP3 OH289678 5.363 10.872 3.857 0.0086 -0.0064 0.4735 11035TIP3 H189679 5.316 10.797 3.822 -1.6404 0.6554 1.1855 11035TIP3 H289680 5.398 10.841 3.941 0.7586 -0.4562 0.0064 11036TIP3 OH289681 1.308 11.425 10.259 0.2074 0.2200 0.4823 11036TIP3 H189682 1.263 11.422 10.344 -1.0812 -1.3425 -0.2049 11036TIP3 H289683 1.240 11.449 10.197 0.4631 -1.4327 -0.4821 11037TIP3 OH289684 9.615 0.918 1.159 -0.6768 0.3901 -0.1176 11037TIP3 H189685 9.525 0.933 1.190 -1.3986 -2.4161 -0.5384 11037TIP3 H289686 9.649 0.849 1.216 1.0270 0.9706 -0.3675 11038TIP3 OH289687 1.284 3.582 10.167 0.0003 0.2891 -0.4359 11038TIP3 H189688 1.271 3.633 10.247 -0.3551 0.6808 -0.7375 11038TIP3 H289689 1.368 3.538 10.179 0.1427 0.6724 -0.0260 11039TIP3 OH289690 1.863 10.511 13.169 0.1042 0.7255 -0.2741 11039TIP3 H189691 1.862 10.567 13.091 -2.0336 0.2424 -0.6692 11039TIP3 H289692 1.854 10.422 13.135 -1.7556 0.5634 0.4826 11040TIP3 OH289693 6.960 0.872 2.949 -0.1964 -0.1966 0.2274 11040TIP3 H189694 7.046 0.870 2.906 -0.3541 1.2520 -0.2120 11040TIP3 H289695 6.981 0.877 3.042 0.1856 -0.6594 0.1713 11041TIP3 OH289696 6.607 5.337 10.837 0.2502 -0.4705 0.9330 11041TIP3 H189697 6.548 5.376 10.773 -0.6584 0.4766 2.3141 11041TIP3 H289698 6.690 5.329 10.790 -0.5890 -0.5473 -0.6089 11042TIP3 OH289699 6.003 2.931 9.344 0.2228 0.0382 -0.2710 11042TIP3 H189700 6.073 2.995 9.329 1.0257 -0.6256 0.4636 11042TIP3 H289701 5.945 2.973 9.408 0.5408 0.1927 -0.0797 11043TIP3 OH289702 9.454 8.171 11.519 0.1885 0.1802 0.4158 11043TIP3 H189703 9.431 8.079 11.507 -0.1574 0.1362 1.3859 11043TIP3 H289704 9.371 8.214 11.537 0.4678 0.5425 0.8207 11044TIP3 OH289705 8.527 0.232 3.008 -0.1951 -0.1212 -0.0243 11044TIP3 H189706 8.485 0.282 2.938 2.2726 1.7313 -0.3256 11044TIP3 H289707 8.456 0.179 3.046 -2.4796 1.8918 -1.2051 11045TIP3 OH289708 6.573 3.653 12.334 0.3518 -0.6637 0.3200 11045TIP3 H189709 6.580 3.679 12.426 1.9677 0.0201 0.0320 11045TIP3 H289710 6.481 3.669 12.312 -0.1101 -1.0338 1.8559 11046TIP3 OH289711 6.690 9.177 12.464 -0.0851 -0.3187 0.2965 11046TIP3 H189712 6.778 9.206 12.440 0.9434 -2.0348 1.7343 11046TIP3 H289713 6.702 9.130 12.547 -2.4062 -0.3684 0.6685 11047TIP3 OH289714 6.426 3.399 11.954 0.0747 0.0829 -0.0866 11047TIP3 H189715 6.392 3.315 11.987 -1.2327 0.7319 0.3001 11047TIP3 H289716 6.504 3.416 12.006 -0.2929 -0.3494 0.6199 11048TIP3 OH289717 11.427 5.801 2.100 0.7372 0.6076 -0.2921 11048TIP3 H189718 11.382 5.817 2.183 0.5341 -1.8482 0.1390 11048TIP3 H289719 11.520 5.805 2.122 0.7015 1.0120 -0.1974 11049TIP3 OH289720 6.989 8.789 3.339 -0.7549 -0.0322 -0.4172 11049TIP3 H189721 6.967 8.829 3.423 -1.1998 0.3622 -0.7134 11049TIP3 H289722 6.971 8.857 3.274 1.9935 0.5826 -0.6638 11050TIP3 OH289723 5.986 10.242 2.041 0.2753 0.3453 -0.1282 11050TIP3 H189724 6.004 10.316 2.099 -0.4290 -0.7929 1.6166 11050TIP3 H289725 5.902 10.262 2.001 -1.0743 -0.4958 2.1220 11051TIP3 OH289726 2.991 8.038 2.508 0.0666 0.1622 0.2417 11051TIP3 H189727 3.041 8.119 2.512 -1.7356 1.2599 3.2036 11051TIP3 H289728 2.904 8.064 2.477 -0.3076 -0.7803 0.4455 11052TIP3 OH289729 8.705 10.011 13.446 0.8600 -0.1555 0.1790 11052TIP3 H189730 8.617 9.996 13.412 1.6283 -2.5483 -0.9722 11052TIP3 H289731 8.729 10.098 13.413 -0.4663 -0.1459 -0.8506 11053TIP3 OH289732 5.396 8.478 12.338 0.6189 -0.3587 -0.0357 11053TIP3 H189733 5.341 8.550 12.370 0.4591 0.6864 -2.4391 11053TIP3 H289734 5.395 8.414 12.409 -1.1582 0.9842 1.2570 11054TIP3 OH289735 7.483 1.376 3.385 0.2344 1.0620 -0.0641 11054TIP3 H189736 7.408 1.435 3.381 -0.9919 -0.4492 -0.1711 11054TIP3 H289737 7.491 1.341 3.296 0.6842 0.7305 0.1012 11055TIP3 OH289738 9.776 5.102 4.801 -0.0856 0.0816 -0.2530 11055TIP3 H189739 9.705 5.164 4.816 -1.6287 -1.4542 -0.7928 11055TIP3 H289740 9.739 5.017 4.825 0.9491 -1.0043 -2.2122 11056TIP3 OH289741 11.075 4.232 11.132 0.4152 -0.2393 0.0200 11056TIP3 H189742 11.054 4.298 11.066 -0.9484 -1.2769 -0.6459 11056TIP3 H289743 11.164 4.204 11.111 0.5286 0.4708 -0.4759 11057TIP3 OH289744 0.544 3.656 12.932 0.3614 -0.2939 0.1188 11057TIP3 H189745 0.628 3.644 12.887 0.5236 -0.6129 0.5065 11057TIP3 H289746 0.562 3.633 13.023 -0.2600 -0.8252 0.1154 11058TIP3 OH289747 0.279 5.238 13.510 -0.0414 -0.1030 -0.5383 11058TIP3 H189748 0.201 5.227 13.564 -0.8725 0.8776 -1.5004 11058TIP3 H289749 0.246 5.262 13.424 1.3274 1.4793 -0.6884 11059TIP3 OH289750 3.037 1.309 13.094 -0.7379 -0.6215 0.3065 11059TIP3 H189751 3.050 1.401 13.118 0.9032 -1.0268 1.0847 11059TIP3 H289752 2.972 1.277 13.156 0.4032 -0.5689 1.5733 11060TIP3 OH289753 11.375 7.053 12.422 -0.1214 -0.2248 -0.9170 11060TIP3 H189754 11.324 7.121 12.377 -0.0092 0.0802 -0.5909 11060TIP3 H289755 11.441 7.027 12.357 -1.6738 -1.8115 -1.9596 11061TIP3 OH289756 5.406 0.420 2.725 0.8547 -0.6016 -0.4072 11061TIP3 H189757 5.476 0.396 2.786 -1.4985 -0.1018 2.7244 11061TIP3 H289758 5.399 0.515 2.732 1.6851 -0.2508 -2.9885 11062TIP3 OH289759 10.088 10.918 1.814 -0.2090 -0.0938 -0.4390 11062TIP3 H189760 10.060 10.858 1.745 -0.8650 0.2761 -0.5041 11062TIP3 H289761 10.062 11.005 1.783 0.3599 0.1801 -0.1601 11063TIP3 OH289762 8.007 10.246 9.855 -0.1589 -0.0183 0.0701 11063TIP3 H189763 7.917 10.264 9.882 0.3542 0.3250 1.6258 11063TIP3 H289764 8.047 10.332 9.844 0.0579 -0.1738 -0.3945 11064TIP3 OH289765 6.281 1.557 10.876 -0.8706 -0.2343 -0.2651 11064TIP3 H189766 6.260 1.542 10.784 -0.4085 -0.0591 -0.3995 11064TIP3 H289767 6.371 1.589 10.876 -1.0527 0.2973 0.2030 11065TIP3 OH289768 10.928 10.921 12.588 0.2872 0.4691 0.4479 11065TIP3 H189769 10.987 10.849 12.565 0.6434 0.7648 0.4261 11065TIP3 H289770 10.894 10.952 12.504 -0.7588 -0.4145 0.5284 11066TIP3 OH289771 3.159 1.418 10.300 -0.3152 -0.0302 -0.2590 11066TIP3 H189772 3.081 1.402 10.247 -0.1689 -0.2671 -0.4048 11066TIP3 H289773 3.232 1.412 10.238 0.0073 -2.0119 0.2570 11067TIP3 OH289774 8.397 -0.006 12.310 -0.1653 0.3263 -0.2219 11067TIP3 H189775 8.303 0.004 12.324 -0.0153 2.1283 -0.2657 11067TIP3 H289776 8.423 0.072 12.261 1.2822 -0.3568 -0.6084 11068TIP3 OH289777 8.211 1.309 12.351 -0.2482 -0.1792 0.5674 11068TIP3 H189778 8.181 1.247 12.417 1.1692 -0.8817 0.5793 11068TIP3 H289779 8.306 1.303 12.353 -0.0862 1.5871 0.1662 11069TIP3 OH289780 2.141 3.148 1.141 0.0998 0.6131 -0.5952 11069TIP3 H189781 2.135 3.125 1.048 1.7736 -2.6491 -0.0314 11069TIP3 H289782 2.226 3.189 1.150 -1.0191 3.1784 -0.7898 11070TIP3 OH289783 8.420 1.040 11.789 0.0200 0.9718 0.0329 11070TIP3 H189784 8.378 1.095 11.722 0.2100 1.4934 0.3398 11070TIP3 H289785 8.356 0.970 11.804 -0.9080 1.9298 0.7250 11071TIP3 OH289786 0.346 9.496 9.433 -0.1912 0.1977 -0.2201 11071TIP3 H189787 0.376 9.412 9.466 0.9145 0.6734 0.0047 11071TIP3 H289788 0.338 9.482 9.338 0.5668 0.0032 -0.2631 11072TIP3 OH289789 7.963 5.635 1.182 -0.3113 0.4927 0.1318 11072TIP3 H189790 7.964 5.547 1.217 -0.0909 0.3247 -0.2902 11072TIP3 H289791 8.045 5.675 1.212 1.1177 -0.4582 -2.1762 11073TIP3 OH289792 4.328 0.670 11.842 0.6076 -0.0138 0.0204 11073TIP3 H189793 4.400 0.730 11.820 -0.2164 1.3833 0.9500 11073TIP3 H289794 4.262 0.727 11.882 0.1231 -1.6977 1.7331 11074TIP3 OH289795 3.769 0.409 1.449 -0.2602 -0.2003 -0.1446 11074TIP3 H189796 3.762 0.470 1.523 -0.7140 0.0571 -0.3946 11074TIP3 H289797 3.700 0.437 1.389 -0.0704 -0.5807 -0.5415 11075TIP3 OH289798 11.056 11.116 0.815 -0.3978 0.3301 -1.0576 11075TIP3 H189799 11.026 11.205 0.832 -0.6043 -0.0756 0.9071 11075TIP3 H289800 10.994 11.082 0.751 -0.4125 1.5201 -1.7070 11076TIP3 OH289801 10.960 3.684 11.768 -0.0303 -0.0936 -0.8152 11076TIP3 H189802 10.966 3.767 11.815 2.3625 -0.6330 -0.0345 11076TIP3 H289803 10.932 3.708 11.680 2.2876 1.8092 -1.1299 11077TIP3 OH289804 8.542 6.598 9.499 0.5432 -0.3064 0.1893 11077TIP3 H189805 8.531 6.684 9.458 1.1163 0.0648 0.7935 11077TIP3 H289806 8.544 6.616 9.593 1.0079 -0.9375 0.3065 11078TIP3 OH289807 2.093 5.736 2.697 0.2163 -0.1591 -0.5783 11078TIP3 H189808 2.098 5.679 2.774 1.4759 -0.7449 -1.0589 11078TIP3 H289809 2.003 5.725 2.665 -1.3768 2.4829 2.4988 11079TIP3 OH289810 11.440 10.801 10.222 0.0106 0.1379 -0.3046 11079TIP3 H189811 11.416 10.893 10.211 -2.3749 -0.5699 -1.6672 11079TIP3 H289812 11.409 10.779 10.311 0.1874 0.5292 -0.1436 11080TIP3 OH289813 3.355 3.653 1.181 -0.2205 -0.2090 -0.3028 11080TIP3 H189814 3.292 3.719 1.209 0.6408 0.2513 0.6130 11080TIP3 H289815 3.311 3.569 1.198 0.0216 0.0546 1.9576 11081TIP3 OH289816 11.435 7.060 11.371 0.0787 0.4937 0.1793 11081TIP3 H189817 11.433 6.986 11.432 -0.9026 1.4110 1.3231 11081TIP3 H289818 11.458 7.135 11.427 -1.0278 1.3928 -0.5380 11082TIP3 OH289819 1.088 10.316 11.740 -0.0549 0.4860 0.1327 11082TIP3 H189820 1.085 10.228 11.703 0.7101 -0.2601 1.7498 11082TIP3 H289821 1.065 10.304 11.833 0.0212 1.9844 0.3680 11083TIP3 OH289822 4.472 2.958 1.289 0.6247 -0.1206 0.0189 11083TIP3 H189823 4.564 2.963 1.263 0.7598 1.6902 0.7376 11083TIP3 H289824 4.425 3.005 1.221 0.3949 0.2139 0.4061 11084TIP3 OH289825 7.248 3.711 2.397 -0.6385 -0.8314 0.0329 11084TIP3 H189826 7.322 3.651 2.401 -1.0211 -1.2364 1.6615 11084TIP3 H289827 7.248 3.754 2.483 -2.3286 -0.9088 0.0957 11085TIP3 OH289828 3.731 7.264 11.937 0.4656 0.3904 0.1367 11085TIP3 H189829 3.722 7.331 12.004 0.1377 -0.2615 0.7670 11085TIP3 H289830 3.681 7.297 11.862 0.7026 1.0495 0.2618 11086TIP3 OH289831 11.260 5.621 9.296 0.1058 -0.0271 -0.4369 11086TIP3 H189832 11.181 5.651 9.340 0.5584 2.6412 -1.2460 11086TIP3 H289833 11.242 5.632 9.203 0.8557 -0.9598 -0.7084 11087TIP3 OH289834 8.512 5.525 1.743 -0.1639 -0.2636 0.3459 11087TIP3 H189835 8.461 5.459 1.790 -1.2383 0.1537 -0.1973 11087TIP3 H289836 8.491 5.607 1.788 -0.7032 0.0432 -0.4349 11088TIP3 OH289837 1.552 3.094 8.960 0.2007 0.5131 0.4782 11088TIP3 H189838 1.517 3.048 9.036 -0.8040 -2.3259 -1.5374 11088TIP3 H289839 1.475 3.130 8.916 0.2028 -1.4291 -1.2856 11089TIP3 OH289840 2.752 9.828 10.531 0.2734 0.3027 -0.3532 11089TIP3 H189841 2.663 9.864 10.539 -0.8263 -2.4689 1.9232 11089TIP3 H289842 2.804 9.882 10.590 -0.6746 0.0271 0.7845 11090TIP3 OH289843 0.822 5.713 10.224 -0.0581 0.3947 -0.0518 11090TIP3 H189844 0.859 5.641 10.173 1.4835 1.7549 -0.9165 11090TIP3 H289845 0.854 5.698 10.313 -0.2632 -0.3008 -0.0855 11091TIP3 OH289846 2.080 3.347 9.627 0.0413 0.5777 -0.2490 11091TIP3 H189847 2.123 3.272 9.587 -1.1900 0.4486 -1.3702 11091TIP3 H289848 2.052 3.401 9.554 -2.6404 0.1263 0.3424 11092TIP3 OH289849 0.025 1.170 9.518 -0.2018 -0.2080 -0.7290 11092TIP3 H189850 0.054 1.252 9.478 1.6261 -1.0512 -1.2297 11092TIP3 H289851 0.066 1.170 9.604 -0.0255 -0.6906 -0.8134 11093TIP3 OH289852 10.440 3.016 11.539 0.5232 0.2462 -0.6168 11093TIP3 H189853 10.424 3.107 11.566 -0.4649 -0.1058 0.0195 11093TIP3 H289854 10.354 2.974 11.545 0.8201 -0.5416 -1.6671 11094TIP3 OH289855 9.167 4.378 13.283 -0.6399 0.2060 0.0259 11094TIP3 H189856 9.228 4.384 13.357 -0.0319 0.9203 -0.5175 11094TIP3 H289857 9.096 4.438 13.306 0.0413 1.2085 -0.4046 11095TIP3 OH289858 8.627 9.977 12.228 -0.4790 -0.3784 -0.1534 11095TIP3 H189859 8.638 10.072 12.221 -2.1428 -0.1126 0.2172 11095TIP3 H289860 8.711 9.945 12.260 -0.1413 1.0714 0.4957 11096TIP3 OH289861 4.420 3.143 8.958 -0.0418 0.6457 0.2087 11096TIP3 H189862 4.443 3.110 8.871 -1.9325 -0.5660 0.1005 11096TIP3 H289863 4.399 3.236 8.944 0.6332 0.7079 -0.4277 11097TIP3 OH289864 3.538 9.363 13.100 -0.5765 0.1558 0.1806 11097TIP3 H189865 3.509 9.398 13.184 0.0988 0.2163 0.3908 11097TIP3 H289866 3.463 9.376 13.042 -1.2954 -0.5168 0.9400 11098TIP3 OH289867 7.499 1.760 8.845 0.6650 0.0180 -0.0069 11098TIP3 H189868 7.554 1.824 8.890 -0.6430 0.8337 0.5026 11098TIP3 H289869 7.424 1.748 8.904 -1.1264 1.1434 -1.9342 11099TIP3 OH289870 9.540 1.195 3.571 0.2698 0.3862 -0.1394 11099TIP3 H189871 9.618 1.226 3.616 -0.5191 0.5354 1.1503 11099TIP3 H289872 9.507 1.123 3.625 -0.1125 -0.1440 -1.0372 11100TIP3 OH289873 10.733 6.994 9.368 0.3373 0.1296 -0.1780 11100TIP3 H189874 10.824 6.967 9.357 0.0951 -0.9254 0.2515 11100TIP3 H289875 10.687 6.953 9.294 -0.0443 -0.7194 0.5061 11101TIP3 OH289876 4.086 9.743 2.518 -0.0471 0.9628 0.0856 11101TIP3 H189877 4.165 9.729 2.571 1.2474 -0.1339 -1.9933 11101TIP3 H289878 4.077 9.838 2.512 -0.8159 1.1808 2.9685 11102TIP3 OH289879 8.478 2.839 9.555 -0.1339 0.2439 -0.1507 11102TIP3 H189880 8.437 2.919 9.585 -0.9741 -0.7442 1.4692 11102TIP3 H289881 8.415 2.802 9.493 -1.8848 -1.3092 2.3901 11103TIP3 OH289882 8.510 9.528 10.056 0.1967 -0.1849 0.3831 11103TIP3 H189883 8.578 9.492 10.113 1.1274 0.0999 -0.5136 11103TIP3 H289884 8.551 9.531 9.969 -1.5548 -1.7088 -0.5845 11104TIP3 OH289885 9.095 8.106 8.530 -0.1351 -0.1056 -0.1983 11104TIP3 H189886 9.062 8.103 8.619 -0.3886 -0.6681 -0.3089 11104TIP3 H289887 9.019 8.133 8.477 0.2295 1.0703 -0.1439 11105TIP3 OH289888 10.618 8.192 12.292 0.4748 0.1605 -0.2046 11105TIP3 H189889 10.694 8.145 12.259 0.2564 -0.3705 0.0363 11105TIP3 H289890 10.557 8.123 12.319 0.5863 0.5742 1.1789 11106TIP3 OH289891 0.908 9.284 11.530 0.1686 0.0803 0.2467 11106TIP3 H189892 0.947 9.371 11.530 -0.5650 0.4877 2.8679 11106TIP3 H289893 0.979 9.226 11.503 1.1424 1.3032 0.0670 11107TIP3 OH289894 11.357 5.148 1.316 0.0080 -0.2041 1.0479 11107TIP3 H189895 11.402 5.139 1.400 1.3208 1.1808 0.5490 11107TIP3 H289896 11.399 5.224 1.275 0.7340 -1.9297 -1.6753 11108TIP3 OH289897 3.676 2.310 9.878 0.5411 -0.0678 -0.0447 11108TIP3 H189898 3.615 2.357 9.935 -0.5051 -0.4224 -0.8421 11108TIP3 H289899 3.709 2.239 9.933 -1.4998 -1.2368 -0.2623 11109TIP3 OH289900 1.948 0.850 12.715 -0.1908 0.2714 0.3802 11109TIP3 H189901 1.879 0.880 12.775 0.1351 0.3266 0.7346 11109TIP3 H289902 1.937 0.755 12.711 0.8020 0.0597 1.8413 11110TIP3 OH289903 3.207 6.744 10.736 -0.3346 0.1872 -0.1177 11110TIP3 H189904 3.135 6.805 10.750 -0.9041 -0.2701 -1.0288 11110TIP3 H289905 3.284 6.791 10.770 -1.0843 0.5523 1.1561 11111TIP3 OH289906 6.942 1.104 0.662 -0.4567 -0.5849 0.0973 11111TIP3 H189907 6.879 1.117 0.732 -1.1170 2.7674 -0.9482 11111TIP3 H289908 7.004 1.176 0.671 0.2384 -0.8654 -1.9064 11112TIP3 OH289909 2.212 6.343 0.974 -0.0818 0.2344 -0.2559 11112TIP3 H189910 2.119 6.318 0.974 -0.6205 2.0225 -1.7183 11112TIP3 H289911 2.258 6.264 1.003 -2.1898 0.0070 3.0118 11113TIP3 OH289912 8.581 8.874 2.010 0.3725 0.1548 -0.4908 11113TIP3 H189913 8.493 8.903 2.034 -0.4243 -2.9112 0.8344 11113TIP3 H289914 8.626 8.862 2.094 1.6264 0.4564 -1.1043 11114TIP3 OH289915 7.307 5.966 9.834 -0.3257 0.7358 0.0117 11114TIP3 H189916 7.303 5.891 9.893 2.1987 0.2299 -0.3660 11114TIP3 H289917 7.303 6.042 9.892 -0.5872 0.2888 0.5933 11115TIP3 OH289918 8.807 10.658 3.132 0.3093 0.4320 -0.2766 11115TIP3 H189919 8.794 10.631 3.223 0.8473 -1.7046 -0.7610 11115TIP3 H289920 8.882 10.606 3.103 1.4728 2.6103 -1.3581 11116TIP3 OH289921 6.134 10.157 8.580 -0.2189 -0.0290 -0.2997 11116TIP3 H189922 6.072 10.110 8.636 -2.2016 1.1376 -1.3728 11116TIP3 H289923 6.212 10.102 8.578 -1.3018 -1.7018 0.9296 11117TIP3 OH289924 10.496 2.434 11.354 -0.6487 -0.4438 0.1770 11117TIP3 H189925 10.562 2.366 11.344 -1.6006 -1.4560 0.5365 11117TIP3 H289926 10.500 2.483 11.272 -1.3947 -2.2751 -1.0356 11118TIP3 OH289927 0.717 1.371 1.038 -1.0322 -0.2111 -0.2837 11118TIP3 H189928 0.792 1.427 1.021 -0.1915 -1.0286 0.6505 11118TIP3 H289929 0.728 1.341 1.128 -2.0169 -1.0372 -0.4109 11119TIP3 OH289930 9.301 11.223 10.919 -0.0125 -0.3603 0.7649 11119TIP3 H189931 9.226 11.164 10.924 -1.9510 1.7188 -1.2562 11119TIP3 H289932 9.273 11.301 10.967 0.1672 1.0601 -1.3375 11120TIP3 OH289933 11.589 5.014 9.512 0.3375 -0.0442 -0.1107 11120TIP3 H189934 11.512 5.060 9.545 1.9800 1.1697 2.4061 11120TIP3 H289935 11.647 5.085 9.482 0.8098 -0.8772 -1.2320 11121TIP3 OH289936 10.617 8.568 2.471 0.1097 0.5719 -0.0288 11121TIP3 H189937 10.548 8.501 2.469 0.2785 0.2414 2.5033 11121TIP3 H289938 10.609 8.608 2.558 2.5404 1.1578 -0.0167 11122TIP3 OH289939 2.490 1.636 1.788 0.1748 0.0796 -0.0927 11122TIP3 H189940 2.463 1.623 1.696 -1.0381 -0.4863 0.3104 11122TIP3 H289941 2.517 1.549 1.817 2.5282 0.6338 -0.4707 11123TIP3 OH289942 7.563 5.519 1.120 -0.0645 0.1573 -0.3840 11123TIP3 H189943 7.584 5.477 1.204 -1.2707 -0.7532 -0.5038 11123TIP3 H289944 7.587 5.454 1.055 -1.1194 -0.0128 -0.6232 11124TIP3 OH289945 8.564 10.138 10.317 -0.2362 0.4021 -0.0175 11124TIP3 H189946 8.509 10.076 10.365 -0.8782 1.2421 0.3502 11124TIP3 H289947 8.650 10.132 10.360 -0.1211 -0.6379 -0.3571 11125TIP3 OH289948 9.954 11.167 1.690 0.3516 -0.7938 0.9333 11125TIP3 H189949 9.959 11.128 1.603 -5.1445 4.0623 -2.3113 11125TIP3 H289950 9.876 11.129 1.729 1.7286 -1.5681 3.1121 11126TIP3 OH289951 0.160 0.356 11.362 0.0385 -0.4990 -0.1881 11126TIP3 H189952 0.124 0.387 11.445 0.8614 1.2260 -0.4187 11126TIP3 H289953 0.088 0.363 11.300 0.5864 2.8890 -0.6387 11127TIP3 OH289954 11.448 3.149 2.442 0.0715 -0.3638 -0.0138 11127TIP3 H189955 11.386 3.210 2.482 0.4189 -0.0435 0.0428 11127TIP3 H289956 11.396 3.102 2.377 -0.3304 -0.3962 0.3233 11128TIP3 OH289957 9.791 2.410 8.895 -0.4972 -0.5272 0.4512 11128TIP3 H189958 9.870 2.414 8.841 -1.5887 -0.3281 -1.2042 11128TIP3 H289959 9.730 2.469 8.852 -2.4424 -2.6245 0.1472 11129TIP3 OH289960 7.547 6.225 3.307 -0.1295 -0.3028 -0.1465 11129TIP3 H189961 7.513 6.138 3.330 1.5087 -0.7003 0.9484 11129TIP3 H289962 7.497 6.285 3.361 -0.7261 -0.6346 -0.3177 11130TIP3 OH289963 8.503 5.004 0.226 0.2232 0.2020 0.3096 11130TIP3 H189964 8.574 4.955 0.184 0.2219 -0.3628 0.9638 11130TIP3 H289965 8.488 4.959 0.309 -2.4427 -1.1037 -0.7547 11131TIP3 OH289966 0.509 5.057 0.463 0.0005 -0.3325 -0.1112 11131TIP3 H189967 0.529 5.101 0.380 -1.1727 -1.0124 -0.7800 11131TIP3 H289968 0.415 5.040 0.458 0.2219 -1.8621 0.6374 11132TIP3 OH289969 3.590 7.058 1.459 -0.3279 0.4364 0.0621 11132TIP3 H189970 3.644 6.984 1.433 -2.1702 -0.6161 -0.9875 11132TIP3 H289971 3.641 7.103 1.527 0.7191 -1.9582 0.9627 11133TIP3 OH289972 10.139 6.325 9.604 0.4562 -0.3322 0.4655 11133TIP3 H189973 10.067 6.262 9.609 0.5901 -0.6706 -1.2963 11133TIP3 H289974 10.218 6.275 9.622 0.5580 -0.7025 -0.8923 11134TIP3 OH289975 9.934 6.512 9.356 0.3071 -0.3779 0.4742 11134TIP3 H189976 9.984 6.577 9.405 -1.6333 1.3931 0.2379 11134TIP3 H289977 9.967 6.428 9.387 1.5475 0.7064 2.2431 11135TIP3 OH289978 11.444 7.365 11.434 0.4765 0.3609 -0.1178 11135TIP3 H189979 11.371 7.408 11.478 0.7344 -0.9166 1.6705 11135TIP3 H289980 11.511 7.432 11.426 0.1660 0.7983 0.8568 11136TIP3 OH289981 0.649 2.327 9.776 0.0474 -0.5992 -0.2777 11136TIP3 H189982 0.572 2.295 9.822 -0.5894 0.3954 -0.6225 11136TIP3 H289983 0.665 2.262 9.707 -0.8956 -0.4764 -0.6253 11137TIP3 OH289984 8.524 7.474 10.005 -0.1342 -0.3856 -0.0511 11137TIP3 H189985 8.597 7.490 9.944 1.3839 1.9647 2.1667 11137TIP3 H289986 8.451 7.525 9.969 0.5274 0.4173 -0.2851 11138TIP3 OH289987 2.349 3.258 1.839 -0.3575 0.4137 -0.3595 11138TIP3 H189988 2.386 3.286 1.923 0.2966 -0.3545 -0.3803 11138TIP3 H289989 2.327 3.166 1.852 -2.1685 0.8205 -0.3949 11139TIP3 OH289990 10.827 1.010 3.310 0.5431 0.3438 0.1528 11139TIP3 H189991 10.751 0.997 3.366 -0.5450 0.4842 -1.2228 11139TIP3 H289992 10.898 0.964 3.354 0.3405 2.3478 2.8117 11140TIP3 OH289993 0.895 2.537 8.830 0.1552 0.2624 -0.0359 11140TIP3 H189994 0.939 2.618 8.857 3.4833 -1.8133 1.3619 11140TIP3 H289995 0.919 2.526 8.738 1.5758 -0.1531 0.3531 11141TIP3 OH289996 9.779 4.170 9.929 -0.2822 0.2668 0.4237 11141TIP3 H189997 9.730 4.127 9.999 0.6173 -0.1465 0.8274 11141TIP3 H289998 9.719 4.236 9.894 -0.9368 0.1179 1.2292 11142TIP3 OH289999 2.419 6.519 1.247 0.7726 0.0124 0.2771 11142TIP3 H190000 2.472 6.597 1.229 0.9859 0.0092 0.8519 11142TIP3 H290001 2.477 6.462 1.298 0.8946 -0.8786 -0.8079 11143TIP3 OH290002 6.219 11.628 13.116 0.4894 0.4971 -0.3695 11143TIP3 H190003 6.129 11.631 13.085 0.3197 -1.7795 -0.2729 11143TIP3 H290004 6.254 11.547 13.079 1.4363 -0.4091 2.2886 11144TIP3 OH290005 9.529 1.413 2.700 -0.0922 0.2104 -0.0444 11144TIP3 H190006 9.498 1.442 2.786 1.5100 -0.2353 0.7027 11144TIP3 H290007 9.506 1.320 2.696 1.2849 -0.1856 0.6171 11145TIP3 OH290008 0.161 3.511 8.541 -0.1945 -0.6426 0.3952 11145TIP3 H190009 0.248 3.482 8.568 -0.5051 -2.1421 -0.1422 11145TIP3 H290010 0.175 3.601 8.510 1.1673 -0.8729 0.2607 11146TIP3 OH290011 11.414 6.432 9.243 -0.3042 -0.0551 -0.2487 11146TIP3 H190012 11.508 6.429 9.261 -0.1733 0.0150 -0.8959 11146TIP3 H290013 11.396 6.351 9.195 -1.0558 -1.3148 2.0140 11147TIP3 OH290014 0.554 8.215 3.206 -0.6172 -0.0545 0.3838 11147TIP3 H190015 0.575 8.308 3.209 -1.1823 0.0655 1.0145 11147TIP3 H290016 0.594 8.179 3.286 -1.3319 -0.1382 0.7145 11148TIP3 OH290017 5.370 3.047 8.464 -0.6969 -0.8053 -1.0539 11148TIP3 H190018 5.304 3.109 8.434 0.6834 1.2914 -0.0313 11148TIP3 H290019 5.320 2.970 8.493 -2.7799 0.9298 0.2963 11149TIP3 OH290020 2.940 8.243 11.602 -0.3728 0.4508 0.0525 11149TIP3 H190021 2.994 8.253 11.680 3.4474 1.9522 -2.4878 11149TIP3 H290022 2.854 8.278 11.627 0.6288 0.7467 3.5290 11150TIP3 OH290023 8.975 7.056 12.183 0.1246 -0.1393 0.1533 11150TIP3 H190024 8.985 7.020 12.095 1.5937 -0.6974 0.5226 11150TIP3 H290025 9.058 7.036 12.227 -1.3637 -1.8138 2.3878 11151TIP3 OH290026 7.199 0.520 9.026 -0.1060 -0.2004 0.7373 11151TIP3 H190027 7.163 0.604 8.998 0.1232 -0.4915 -0.4805 11151TIP3 H290028 7.291 0.523 8.998 -0.3976 -1.3293 -0.4288 11152TIP3 OH290029 7.885 9.252 10.182 0.1649 -0.1799 -0.6976 11152TIP3 H190030 7.855 9.170 10.142 -0.9781 0.1237 -0.5029 11152TIP3 H290031 7.876 9.238 10.276 -3.1434 1.2002 -0.6664 11153TIP3 OH290032 6.325 1.492 4.105 0.6852 0.0230 -0.1600 11153TIP3 H190033 6.273 1.495 4.186 0.5646 -0.0633 -0.2336 11153TIP3 H290034 6.355 1.401 4.100 -2.8109 -1.2019 -2.3954 11154TIP3 OH290035 6.249 8.240 11.869 -0.1826 -0.8546 0.1846 11154TIP3 H190036 6.229 8.181 11.942 -0.5206 -0.7190 0.2019 11154TIP3 H290037 6.291 8.315 11.910 0.4793 -1.1872 0.1362 11155TIP3 OH290038 9.930 3.366 10.909 -0.7947 -0.1725 0.4129 11155TIP3 H190039 9.864 3.298 10.922 -2.4612 1.2972 0.1673 11155TIP3 H290040 9.925 3.387 10.816 0.4226 -0.4168 0.2876 11156TIP3 OH290041 10.962 6.857 9.259 -0.5160 -0.3412 -0.6767 11156TIP3 H190042 11.028 6.839 9.326 -0.6816 0.7317 -0.2058 11156TIP3 H290043 10.967 6.782 9.199 0.2658 -0.8673 0.0318 11157TIP3 OH290044 0.356 3.574 11.290 -0.4984 -0.6197 -0.0001 11157TIP3 H190045 0.428 3.536 11.340 -0.4871 -1.0420 -0.3360 11157TIP3 H290046 0.278 3.531 11.323 -1.1913 2.6496 3.2898 11158TIP3 OH290047 0.667 4.480 3.400 -0.1860 0.2358 -0.1296 11158TIP3 H190048 0.653 4.555 3.342 -1.8032 0.8751 1.0267 11158TIP3 H290049 0.585 4.471 3.448 0.6581 -1.0781 1.1346 11159TIP3 OH290050 1.236 10.040 9.878 -0.4496 0.3455 0.2744 11159TIP3 H190051 1.188 10.110 9.921 -1.1629 0.3528 -0.4970 11159TIP3 H290052 1.285 10.084 9.808 -0.4092 0.1570 0.1827 11160TIP3 OH290053 1.154 3.581 9.918 -0.4420 -0.7462 0.6388 11160TIP3 H190054 1.185 3.564 10.007 0.0963 -1.7103 0.2794 11160TIP3 H290055 1.060 3.594 9.928 -0.5183 -1.6977 1.2400 11161TIP3 OH290056 0.316 10.877 1.455 -0.4803 0.5410 -0.2865 11161TIP3 H190057 0.250 10.854 1.521 -1.3221 0.8113 -1.0113 11161TIP3 H290058 0.376 10.803 1.454 -0.7959 0.2724 0.3668 11162TIP3 OH290059 9.612 3.241 1.715 -0.1799 -0.5035 0.1324 11162TIP3 H190060 9.707 3.227 1.714 -0.1991 -1.1028 2.1548 11162TIP3 H290061 9.594 3.273 1.803 -1.7875 0.3065 -0.4574 11163TIP3 OH290062 7.532 10.384 4.240 -0.2779 -0.7966 0.1065 11163TIP3 H190063 7.540 10.464 4.189 0.6553 -1.5105 -0.9385 11163TIP3 H290064 7.441 10.357 4.229 0.2897 -1.9075 -2.8177 11164TIP3 OH290065 5.132 10.479 1.561 0.2870 -0.1053 -0.3733 11164TIP3 H190066 5.072 10.471 1.486 -0.8096 2.5595 0.0919 11164TIP3 H290067 5.172 10.393 1.569 -2.1356 -1.4918 -1.8744 11165TIP3 OH290068 10.270 8.059 0.466 0.1667 0.0064 -0.0420 11165TIP3 H190069 10.303 8.030 0.381 0.0036 0.3661 -0.2315 11165TIP3 H290070 10.329 8.131 0.491 -0.1992 0.3486 -0.1683 11166TIP3 OH290071 1.311 3.337 11.108 0.0983 0.0744 -0.4566 11166TIP3 H190072 1.369 3.277 11.061 0.2432 -0.3038 0.1958 11166TIP3 H290073 1.368 3.377 11.175 0.0270 0.9988 -0.9280 11167TIP3 OH290074 5.723 0.416 8.705 0.0700 0.6746 0.1492 11167TIP3 H190075 5.679 0.482 8.759 0.4708 0.8153 0.3009 11167TIP3 H290076 5.796 0.385 8.759 0.7610 1.1577 -0.4998 11168TIP3 OH290077 4.431 8.932 12.116 0.1600 -0.0557 0.3367 11168TIP3 H190078 4.413 8.998 12.183 -0.8106 0.3168 -0.2734 11168TIP3 H290079 4.359 8.870 12.124 0.6830 -0.6667 0.4215 11169TIP3 OH290080 5.250 1.606 3.370 0.1606 -0.3501 -0.1591 11169TIP3 H190081 5.320 1.582 3.308 0.8568 -0.9284 0.8146 11169TIP3 H290082 5.190 1.531 3.368 0.4708 -0.6140 0.2594 11170TIP3 OH290083 1.720 6.680 0.590 -0.2242 0.5841 -0.2992 11170TIP3 H190084 1.626 6.670 0.608 0.3869 0.4468 3.5955 11170TIP3 H290085 1.724 6.753 0.528 -2.8689 0.7411 -0.4264 11171TIP3 OH290086 6.501 8.618 13.621 0.1267 -0.7672 -0.3551 11171TIP3 H190087 6.547 8.536 13.606 -0.6722 -1.0220 -1.5775 11171TIP3 H290088 6.501 8.661 13.536 -0.5581 -0.0817 -0.0172 11172TIP3 OH290089 10.583 11.551 12.687 -0.0515 0.0438 0.3224 11172TIP3 H190090 10.545 11.612 12.624 0.2966 1.2049 1.2172 11172TIP3 H290091 10.564 11.464 12.650 -2.5887 0.5915 0.1833 11173TIP3 OH290092 0.834 3.048 9.746 -0.2388 0.5767 -0.7079 11173TIP3 H190093 0.777 3.073 9.818 -0.5791 0.7530 -1.0402 11173TIP3 H290094 0.863 3.131 9.708 0.4401 0.4946 -0.3843 11174TIP3 OH290095 0.038 11.108 11.500 -0.6092 -0.0562 -0.2013 11174TIP3 H190096 0.094 11.035 11.473 -0.7870 -0.8990 1.5348 11174TIP3 H290097 0.099 11.174 11.531 -0.5053 -0.3642 0.2675 11175TIP3 OH290098 6.691 0.859 0.340 0.3229 0.2802 0.0581 11175TIP3 H190099 6.771 0.887 0.384 -0.4904 0.9481 1.1563 11175TIP3 H290100 6.705 0.765 0.323 1.2308 0.3340 0.4549 11176TIP3 OH290101 11.520 9.658 13.256 -0.0559 -0.2823 -0.3347 11176TIP3 H190102 11.577 9.699 13.190 -0.1014 0.6513 0.1906 11176TIP3 H290103 11.490 9.578 13.214 -1.1089 0.9063 -1.9715 11177TIP3 OH290104 9.492 0.694 8.591 -0.7426 -0.1599 0.0485 11177TIP3 H190105 9.422 0.758 8.576 -0.4272 0.2658 0.3648 11177TIP3 H290106 9.553 0.739 8.650 0.4610 -0.0424 -1.2513 11178TIP3 OH290107 10.672 0.365 8.818 0.0797 0.5648 0.4737 11178TIP3 H190108 10.592 0.315 8.801 0.8422 -0.2343 -0.8641 11178TIP3 H290109 10.671 0.435 8.753 0.9489 -0.0473 -0.2239 11179TIP3 OH290110 10.169 5.593 10.544 -0.1129 -0.3415 0.2456 11179TIP3 H190111 10.106 5.637 10.599 0.2218 -0.5196 0.7813 11179TIP3 H290112 10.167 5.641 10.461 -0.7235 -0.1651 0.3609 11180TIP3 OH290113 7.830 1.320 0.815 -0.0243 -0.5765 0.0528 11180TIP3 H190114 7.917 1.347 0.845 0.6367 -3.2363 0.8757 11180TIP3 H290115 7.839 1.310 0.720 -0.3382 1.9793 -0.2954 11181TIP3 OH290116 9.181 6.815 10.463 0.0865 0.0354 -0.5564 11181TIP3 H190117 9.263 6.813 10.414 1.2688 0.4292 1.2932 11181TIP3 H290118 9.172 6.906 10.491 -1.3900 0.1551 -1.3412 11182TIP3 OH290119 1.529 8.733 13.181 0.1492 -0.1588 -0.3099 11182TIP3 H190120 1.579 8.659 13.148 -0.9727 -0.6009 -1.1007 11182TIP3 H290121 1.439 8.715 13.154 -0.4949 0.4944 1.2320 11183TIP3 OH290122 1.305 6.561 0.043 -0.2699 -0.5005 -0.0299 11183TIP3 H190123 1.341 6.557 -0.046 -1.3533 -1.8175 -0.4490 11183TIP3 H290124 1.301 6.655 0.063 3.2435 -0.2591 0.0450 11184TIP3 OH290125 8.983 9.605 10.714 0.3703 -0.0546 0.5502 11184TIP3 H190126 9.048 9.616 10.645 -0.8051 0.4600 -0.5100 11184TIP3 H290127 9.014 9.530 10.765 0.7280 -1.1247 -1.1695 11185TIP3 OH290128 8.887 6.532 12.616 0.0394 0.0922 0.6730 11185TIP3 H190129 8.822 6.495 12.675 -2.4396 1.1928 -1.1737 11185TIP3 H290130 8.961 6.472 12.621 -1.6026 -1.9647 1.9472 11186TIP3 OH290131 6.355 3.260 9.881 -0.0867 0.1783 0.3487 11186TIP3 H190132 6.260 3.259 9.893 -0.3602 0.6594 -1.4580 11186TIP3 H290133 6.381 3.168 9.890 -1.2909 -0.5773 -2.6042 11187TIP3 OH290134 1.336 2.676 9.798 -0.2056 -0.3191 -0.4799 11187TIP3 H190135 1.374 2.756 9.762 -0.5208 0.7282 1.4079 11187TIP3 H290136 1.337 2.689 9.893 -2.9489 -1.3005 -0.2226 11188TIP3 OH290137 7.426 11.335 0.825 -0.4952 0.5422 -0.2029 11188TIP3 H190138 7.371 11.277 0.772 0.1832 -0.3222 0.0184 11188TIP3 H290139 7.446 11.409 0.768 0.1291 -0.3183 -1.1287 11189TIP3 OH290140 2.525 9.898 11.197 -0.2557 0.2018 0.1758 11189TIP3 H190141 2.603 9.841 11.196 -0.3374 0.0556 1.1543 11189TIP3 H290142 2.456 9.844 11.159 0.1441 0.4006 -0.8947 11190TIP3 OH290143 7.191 3.850 13.630 -0.5355 0.1019 -0.1497 11190TIP3 H190144 7.117 3.793 13.649 -1.1518 1.1214 0.5772 11190TIP3 H290145 7.233 3.810 13.554 -1.9529 -0.3745 -0.7123 11191TIP3 OH290146 9.142 4.445 0.844 0.2839 0.2326 0.2532 11191TIP3 H190147 9.169 4.356 0.866 -2.4721 -0.7186 0.0755 11191TIP3 H290148 9.221 4.486 0.809 1.1786 -2.7781 -1.6117 11192TIP3 OH290149 4.291 1.603 9.852 0.2608 -0.3616 -0.0077 11192TIP3 H190150 4.339 1.562 9.924 1.8070 1.2404 -0.0819 11192TIP3 H290151 4.215 1.644 9.893 1.1408 0.5480 0.7315 11193TIP3 OH290152 4.849 0.196 12.745 0.4397 -0.3714 -0.5370 11193TIP3 H190153 4.892 0.281 12.737 -0.1067 -0.0284 0.0959 11193TIP3 H290154 4.803 0.200 12.829 -1.6952 -0.3098 -1.6359 11194TIP3 OH290155 10.382 1.072 8.972 0.2979 0.0304 0.0593 11194TIP3 H190156 10.396 1.139 8.906 -0.9062 -0.7260 -1.0018 11194TIP3 H290157 10.423 1.107 9.051 0.1660 1.7685 -0.6072 11195TIP3 OH290158 11.394 3.961 4.249 -0.3963 0.1133 -0.6359 11195TIP3 H190159 11.324 4.007 4.296 -0.3501 -0.9988 0.5527 11195TIP3 H290160 11.409 3.882 4.300 0.8446 -0.2931 -1.6033 11196TIP3 OH290161 10.670 7.100 12.467 0.2503 0.0133 -0.0860 11196TIP3 H190162 10.720 7.181 12.476 0.1233 -0.0073 0.9909 11196TIP3 H290163 10.640 7.100 12.376 -1.5049 2.2235 0.3830 11197TIP3 OH290164 7.128 11.128 8.975 -0.1784 -0.2066 0.4303 11197TIP3 H190165 7.151 11.148 8.884 -1.7256 0.7700 0.2183 11197TIP3 H290166 7.119 11.213 9.017 1.5195 -0.6619 1.8083 11198TIP3 OH290167 6.449 7.150 9.322 -0.4998 -0.2024 0.1492 11198TIP3 H190168 6.521 7.206 9.352 -0.7808 1.1432 -1.5282 11198TIP3 H290169 6.370 7.201 9.337 -0.7939 -0.2613 -1.0468 11199TIP3 OH290170 5.523 4.079 0.535 0.1697 0.3026 -0.9989 11199TIP3 H190171 5.533 4.098 0.441 2.2007 2.2595 -0.4759 11199TIP3 H290172 5.500 4.164 0.573 -0.1030 -0.3601 0.3358 11200TIP3 OH290173 0.235 3.962 10.080 -0.2942 -0.2871 -0.1881 11200TIP3 H190174 0.316 3.974 10.131 -0.6763 -1.0033 0.6195 11200TIP3 H290175 0.175 4.028 10.114 0.2277 0.8695 -1.4346 11201TIP3 OH290176 4.200 3.575 1.045 0.5540 -0.2823 -0.0082 11201TIP3 H190177 4.135 3.586 1.114 0.3806 0.9076 -0.3451 11201TIP3 H290178 4.156 3.608 0.966 0.7066 -1.7057 -0.7227 11202TIP3 OH290179 2.512 2.833 9.933 0.2573 -0.5473 -0.2241 11202TIP3 H190180 2.470 2.779 9.866 0.4033 0.5894 -1.2921 11202TIP3 H290181 2.605 2.832 9.909 0.3554 -0.3801 0.1440 11203TIP3 OH290182 9.575 0.483 2.878 -0.4333 -0.5757 0.7988 11203TIP3 H190183 9.647 0.470 2.816 -0.2676 1.6199 0.4557 11203TIP3 H290184 9.503 0.431 2.842 -0.0138 -0.1939 -0.6777 11204TIP3 OH290185 3.330 3.079 12.489 0.1655 0.4618 0.6693 11204TIP3 H190186 3.301 3.003 12.540 -1.4561 1.3205 1.0833 11204TIP3 H290187 3.394 3.044 12.428 -0.8117 -1.3099 0.6113 11205TIP3 OH290188 4.001 6.808 11.434 -0.3816 -0.0556 -0.2798 11205TIP3 H190189 3.906 6.799 11.430 -0.5544 1.7067 -0.9643 11205TIP3 H290190 4.025 6.849 11.351 1.0010 -0.6083 -0.1800 11206TIP3 OH290191 6.651 10.766 11.151 -0.3672 0.3027 0.8751 11206TIP3 H190192 6.684 10.711 11.080 -2.3830 -0.3809 0.4189 11206TIP3 H290193 6.698 10.849 11.140 -0.6651 0.2415 -1.3309 11207TIP3 OH290194 0.240 2.287 8.487 -0.1949 0.2214 -0.7996 11207TIP3 H190195 0.172 2.316 8.547 1.8099 1.1018 1.2025 11207TIP3 H290196 0.278 2.369 8.453 1.8517 -0.0963 0.5610 11208TIP3 OH290197 3.361 1.455 10.139 0.0594 -0.2020 0.6481 11208TIP3 H190198 3.364 1.362 10.116 -1.3614 -0.3483 0.9302 11208TIP3 H290199 3.450 1.487 10.125 0.3234 -1.3588 -0.4618 11209TIP3 OH290200 3.676 3.753 3.999 -0.2924 0.0224 -0.3071 11209TIP3 H190201 3.751 3.732 3.943 -0.8432 -0.2860 -0.9358 11209TIP3 H290202 3.686 3.693 4.074 1.1024 1.2612 0.5429 11210TIP3 OH290203 2.083 2.450 10.467 0.3755 0.0660 0.4482 11210TIP3 H190204 2.092 2.422 10.558 1.1532 -0.0163 0.3522 11210TIP3 H290205 2.164 2.496 10.447 0.4809 -0.4445 -0.3915 11211TIP3 OH290206 10.193 7.075 2.976 -0.0488 -0.0693 -0.3375 11211TIP3 H190207 10.219 7.009 2.911 -0.9783 1.7093 -2.6795 11211TIP3 H290208 10.104 7.051 3.001 0.0789 -0.4101 -0.2052 11212TIP3 OH290209 2.147 0.940 9.295 0.1601 0.2162 0.3434 11212TIP3 H190210 2.171 1.031 9.278 -2.4412 1.3023 1.9950 11212TIP3 H290211 2.185 0.921 9.381 3.3385 -1.4247 -1.2310 11213TIP3 OH290212 10.615 4.884 9.609 0.7984 0.3850 -0.0013 11213TIP3 H190213 10.569 4.868 9.691 0.8322 -0.4614 -0.1412 11213TIP3 H290214 10.648 4.798 9.582 0.4886 0.5889 -1.0834 11214TIP3 OH290215 7.751 1.014 2.803 0.1389 0.1552 -0.3545 11214TIP3 H190216 7.835 0.971 2.815 1.0513 1.8386 -0.5484 11214TIP3 H290217 7.759 1.061 2.720 0.0098 2.5728 0.9438 11215TIP3 OH290218 0.563 0.669 3.076 -0.3501 -0.5254 0.5269 11215TIP3 H190219 0.543 0.696 3.165 -0.0118 0.2439 0.3748 11215TIP3 H290220 0.518 0.733 3.020 -0.1497 -0.7026 0.1553 11216TIP3 OH290221 6.404 2.713 9.817 -0.0232 0.1897 -0.5398 11216TIP3 H190222 6.388 2.719 9.723 -0.4853 -2.0932 -0.6545 11216TIP3 H290223 6.318 2.691 9.854 0.6940 -1.6930 0.0708 11217TIP3 OH290224 1.073 7.881 9.180 -0.7407 0.6380 0.1998 11217TIP3 H190225 1.006 7.893 9.247 0.3361 2.0903 1.0824 11217TIP3 H290226 1.102 7.970 9.160 -0.4544 0.1808 -1.6273 11218TIP3 OH290227 4.140 4.020 1.135 0.3571 0.4283 0.1050 11218TIP3 H190228 4.225 3.994 1.170 0.5715 0.7867 -0.1463 11218TIP3 H290229 4.145 3.998 1.042 -0.5928 -1.5021 0.4735 11219TIP3 OH290230 4.908 2.607 9.598 0.0251 0.1047 -0.4507 11219TIP3 H190231 4.930 2.515 9.582 -0.5006 -0.3073 0.9705 11219TIP3 H290232 4.985 2.655 9.570 0.1114 -0.7121 -1.7127 11220TIP3 OH290233 10.831 7.690 11.567 -0.2390 -0.2256 0.1091 11220TIP3 H190234 10.809 7.783 11.576 0.4869 0.0773 -0.9512 11220TIP3 H290235 10.911 7.680 11.619 -1.4913 -0.7903 2.0328 11221TIP3 OH290236 4.147 5.603 9.262 -0.5198 -0.4693 0.0403 11221TIP3 H190237 4.065 5.641 9.295 -0.3651 -0.9503 1.0156 11221TIP3 H290238 4.211 5.674 9.269 -1.0582 0.2635 -1.7586 11222TIP3 OH290239 8.406 1.941 11.597 -0.1648 -0.4502 -0.2482 11222TIP3 H190240 8.462 1.889 11.539 -0.1667 1.4557 -2.0768 11222TIP3 H290241 8.319 1.932 11.559 -0.0645 1.3149 -0.9950 11223TIP3 OH290242 10.721 6.655 8.052 -0.2751 -0.0115 0.1897 11223TIP3 H190243 10.781 6.657 8.126 0.3369 0.9705 -0.3098 11223TIP3 H290244 10.634 6.646 8.092 -0.0399 1.4192 1.0942 11224TIP3 OH290245 0.527 3.143 1.197 -0.3052 -0.5694 0.6508 11224TIP3 H190246 0.514 3.152 1.102 -2.4513 -0.7323 0.8687 11224TIP3 H290247 0.622 3.147 1.209 -0.0263 0.5033 -1.3939 11225TIP3 OH290248 10.686 7.725 3.006 -0.0193 -0.4019 0.4084 11225TIP3 H190249 10.685 7.639 3.047 -0.8688 -1.3954 -1.5577 11225TIP3 H290250 10.674 7.708 2.912 2.2159 1.6947 -0.3943 11226TIP3 OH290251 7.107 0.043 0.616 0.2784 0.3095 0.8922 11226TIP3 H190252 7.052 0.019 0.542 -0.0884 -0.5945 1.4295 11226TIP3 H290253 7.190 -0.004 0.601 -0.1090 -0.5961 1.4768 11227TIP3 OH290254 7.548 6.979 13.252 -0.2833 -0.3264 0.2373 11227TIP3 H190255 7.500 7.003 13.173 -2.5915 -1.2340 1.2775 11227TIP3 H290256 7.590 7.061 13.280 0.1039 0.1356 -1.5680 11228TIP3 OH290257 9.950 7.387 3.645 0.4438 -0.4003 0.5427 11228TIP3 H190258 9.855 7.375 3.646 0.3130 0.6260 0.9813 11228TIP3 H290259 9.978 7.349 3.561 -0.0239 -2.8806 1.4077 11229TIP3 OH290260 1.550 7.766 0.486 0.1859 -0.0913 -0.3956 11229TIP3 H190261 1.461 7.780 0.454 0.1519 -1.0317 -0.7361 11229TIP3 H290262 1.551 7.808 0.572 -0.3944 0.4689 -0.6539 11230TIP3 OH290263 5.112 6.956 8.702 -0.4498 0.3025 -0.6107 11230TIP3 H190264 5.127 6.994 8.616 -0.1576 2.0126 0.1635 11230TIP3 H290265 5.063 7.023 8.750 1.4223 0.4048 1.3118 11231TIP3 OH290266 4.930 7.389 12.284 0.4164 -0.3796 0.1696 11231TIP3 H190267 4.857 7.401 12.223 1.3932 1.2098 -0.7650 11231TIP3 H290268 4.963 7.301 12.264 -0.6543 -0.7523 -0.0255 11232TIP3 OH290269 11.469 6.621 10.824 0.1552 0.5406 -0.6433 11232TIP3 H190270 11.463 6.557 10.895 -0.9605 -1.2774 -2.2295 11232TIP3 H290271 11.417 6.695 10.853 0.7308 0.3625 0.9054 11233TIP3 OH290272 4.622 5.412 3.854 -0.2306 0.5330 0.1845 11233TIP3 H190273 4.673 5.373 3.925 0.9204 0.6358 -0.5638 11233TIP3 H290274 4.649 5.504 3.852 -0.4798 0.6031 -0.1892 11234TIP3 OH290275 9.367 4.325 1.508 0.1167 -0.0398 -0.1823 11234TIP3 H190276 9.396 4.396 1.565 -0.4499 -0.6922 0.9555 11234TIP3 H290277 9.399 4.349 1.421 0.1367 1.4845 0.2179 11235TIP3 OH290278 0.455 9.847 9.833 0.0109 -0.0174 -0.7827 11235TIP3 H190279 0.403 9.798 9.770 -2.1713 0.7393 0.3119 11235TIP3 H290280 0.540 9.804 9.833 -0.5714 -1.2949 -2.7118 11236TIP3 OH290281 6.905 2.033 9.543 0.2773 -0.4044 -0.4223 11236TIP3 H190282 6.859 2.004 9.622 -0.8796 0.4904 -0.7470 11236TIP3 H290283 6.884 1.967 9.478 -1.3188 0.4371 -0.8104 11237TIP3 OH290284 1.751 10.987 9.647 0.0553 0.4873 -0.0093 11237TIP3 H190285 1.844 10.975 9.670 -0.0631 0.5548 0.5073 11237TIP3 H290286 1.746 11.077 9.617 0.5013 -0.0176 -1.7509 11238TIP3 OH290287 0.410 7.325 0.020 0.0513 0.2741 -0.3484 11238TIP3 H190288 0.414 7.420 0.012 0.8354 0.3788 1.0239 11238TIP3 H290289 0.317 7.306 0.031 -0.0486 0.9595 0.0586 11239TIP3 OH290290 4.811 10.476 9.632 -0.5241 0.5428 0.2238 11239TIP3 H190291 4.716 10.475 9.633 -0.5151 -0.6000 1.1863 11239TIP3 H290292 4.837 10.404 9.690 0.9214 2.6247 2.3318 11240TIP3 OH290293 5.037 3.427 10.458 0.0310 0.6120 -0.2047 11240TIP3 H190294 4.983 3.506 10.465 -0.6351 0.1133 0.3803 11240TIP3 H290295 5.070 3.428 10.368 -2.4296 -0.0345 -1.1731 11241TIP3 OH290296 2.184 11.351 2.790 -0.3805 -0.2015 -0.5187 11241TIP3 H190297 2.133 11.342 2.709 -0.9769 -0.5699 -0.1030 11241TIP3 H290298 2.145 11.289 2.851 0.2619 -0.1445 -0.0357 11242TIP3 OH290299 10.823 4.974 9.758 -0.1380 -0.1883 -0.3818 11242TIP3 H190300 10.756 4.966 9.690 2.0195 -0.9975 -2.5423 11242TIP3 H290301 10.822 4.889 9.803 -1.2434 0.1843 0.3492 11243TIP3 OH290302 2.984 4.535 0.124 0.5263 0.4271 -0.5232 11243TIP3 H190303 3.046 4.473 0.085 1.0859 0.0947 0.8671 11243TIP3 H290304 2.953 4.587 0.049 2.5558 0.6921 -1.2429 11244TIP3 OH290305 1.643 10.277 11.127 -0.0552 0.2531 -0.1419 11244TIP3 H190306 1.694 10.198 11.147 -0.9192 -0.4019 -0.4612 11244TIP3 H290307 1.621 10.313 11.213 1.7732 1.1243 0.0108 11245TIP3 OH290308 6.722 4.471 10.508 0.2064 0.3621 -0.2763 11245TIP3 H190309 6.666 4.444 10.435 -0.6547 -0.7549 0.7619 11245TIP3 H290310 6.687 4.555 10.536 0.6929 0.9193 -1.2735 11246TIP3 OH290311 1.122 7.321 11.412 -0.4565 0.2520 0.5473 11246TIP3 H190312 1.155 7.233 11.432 -2.0270 -0.4340 0.2179 11246TIP3 H290313 1.131 7.369 11.494 -0.7737 -0.6022 1.0965 11247TIP3 OH290314 8.550 2.856 2.051 -0.4490 0.1834 -0.6094 11247TIP3 H190315 8.568 2.868 2.145 -1.1380 -0.5407 -0.3769 11247TIP3 H290316 8.558 2.944 2.015 -0.9987 0.6258 0.2860 11248TIP3 OH290317 1.522 1.738 9.873 0.1521 -0.1544 -0.6640 11248TIP3 H190318 1.618 1.732 9.865 0.3919 -2.3223 2.1995 11248TIP3 H290319 1.505 1.832 9.883 1.9261 0.3038 -1.4524 11249TIP3 OH290320 4.948 6.129 2.117 -0.2739 0.4795 -0.3595 11249TIP3 H190321 4.959 6.224 2.111 -0.3847 0.4402 -1.4839 11249TIP3 H290322 4.925 6.113 2.209 -0.3030 1.5411 -0.1670 11250TIP3 OH290323 11.605 1.187 2.349 -0.6062 0.0796 0.0731 11250TIP3 H190324 11.587 1.225 2.434 0.0408 1.1682 -0.2642 11250TIP3 H290325 11.533 1.216 2.293 0.3209 1.5721 -0.4005 11251TIP3 OH290326 8.519 1.884 0.101 0.0910 0.5387 0.0948 11251TIP3 H190327 8.464 1.811 0.129 1.3828 -0.7007 -0.4740 11251TIP3 H290328 8.544 1.928 0.182 -1.3909 0.9163 0.3861 11252TIP3 OH290329 5.318 9.235 9.626 -0.0014 0.0156 -0.1572 11252TIP3 H190330 5.243 9.181 9.600 -0.8791 1.5318 -0.9017 11252TIP3 H290331 5.356 9.264 9.543 0.5065 0.4770 0.2287 11253TIP3 OH290332 0.256 1.596 9.069 -0.3943 0.5582 -0.7337 11253TIP3 H190333 0.210 1.547 9.137 -0.1503 1.7667 0.3557 11253TIP3 H290334 0.197 1.595 8.994 -0.6528 -0.8438 -0.5312 11254TIP3 OH290335 1.948 4.766 3.384 0.5508 0.0741 -0.1150 11254TIP3 H190336 1.955 4.673 3.365 0.8050 0.2413 -0.9169 11254TIP3 H290337 1.871 4.795 3.336 -0.6658 -0.0698 1.6629 11255TIP3 OH290338 1.779 2.303 9.477 -0.2435 0.2477 0.1567 11255TIP3 H190339 1.708 2.301 9.414 -0.2195 -1.8063 0.1123 11255TIP3 H290340 1.847 2.357 9.436 -0.2607 -0.9606 -1.5733 11256TIP3 OH290341 9.183 4.577 11.078 -0.4155 0.2088 -0.3674 11256TIP3 H190342 9.253 4.612 11.023 0.6197 -0.1232 0.7119 11256TIP3 H290343 9.188 4.628 11.159 -0.2307 -1.0377 0.4321 11257TIP3 OH290344 0.666 2.344 12.285 -0.1543 0.5459 -0.7519 11257TIP3 H190345 0.637 2.420 12.336 -1.3072 -0.5126 0.2139 11257TIP3 H290346 0.673 2.273 12.348 3.0202 0.2809 -1.2421 11258TIP3 OH290347 2.120 6.804 0.180 0.0185 -0.6329 0.2304 11258TIP3 H190348 2.100 6.855 0.259 -2.2334 -0.3889 -0.4414 11258TIP3 H290349 2.216 6.797 0.180 0.3117 2.1873 1.2278 11259TIP3 OH290350 7.604 4.161 4.510 0.6280 -0.0068 0.2645 11259TIP3 H190351 7.653 4.086 4.477 1.9590 0.6423 0.6549 11259TIP3 H290352 7.632 4.234 4.454 -2.4222 -0.1623 -1.6549 11260TIP3 OH290353 1.026 3.373 10.152 -0.0512 0.0672 0.3027 11260TIP3 H190354 1.067 3.338 10.230 -0.8277 -1.8096 -0.0773 11260TIP3 H290355 1.025 3.300 10.090 -0.2979 1.2308 -1.1306 11261TIP3 OH290356 9.089 1.327 10.215 0.4372 0.5084 -0.0956 11261TIP3 H190357 9.161 1.361 10.163 0.9514 -0.6284 -0.1751 11261TIP3 H290358 9.033 1.402 10.232 2.9762 2.1018 2.2682 11262TIP3 OH290359 6.951 10.900 9.650 0.0764 0.1650 -0.2412 11262TIP3 H190360 6.897 10.950 9.712 -0.0114 0.4560 -0.5463 11262TIP3 H290361 7.041 10.914 9.680 -0.0809 -1.5828 1.1955 11263TIP3 OH290362 8.517 10.710 9.114 0.1294 -0.6612 -0.5070 11263TIP3 H190363 8.431 10.752 9.118 0.5331 0.2209 -0.7858 11263TIP3 H290364 8.570 10.769 9.061 0.7092 -1.5695 -0.9672 11264TIP3 OH290365 5.812 3.163 11.516 -0.7100 0.1814 -0.1770 11264TIP3 H190366 5.726 3.122 11.512 -0.0717 -1.3048 0.4474 11264TIP3 H290367 5.849 3.134 11.600 -0.2614 2.2034 0.3940 11265TIP3 OH290368 5.932 10.050 11.674 -0.3355 -0.3590 0.3349 11265TIP3 H190369 6.017 10.050 11.630 -1.4833 0.7520 -2.0605 11265TIP3 H290370 5.950 10.015 11.761 2.4437 -0.7550 -0.3120 11266TIP3 OH290371 5.180 2.217 1.552 -0.4210 -0.7173 -0.1131 11266TIP3 H190372 5.247 2.233 1.618 1.1415 2.7457 -2.2425 11266TIP3 H290373 5.097 2.233 1.598 0.6372 2.2879 0.9847 11267TIP3 OH290374 3.951 3.201 11.953 -0.3159 -0.2081 0.2352 11267TIP3 H190375 3.994 3.268 11.900 -0.6853 0.7087 1.0439 11267TIP3 H290376 3.963 3.231 12.043 -3.0896 0.4406 0.4943 11268TIP3 OH290377 10.651 10.184 0.067 -0.2374 0.2123 -0.2241 11268TIP3 H190378 10.602 10.109 0.101 -1.3615 -0.1238 -2.3731 11268TIP3 H290379 10.612 10.260 0.110 -0.0789 -0.3235 0.8846 11269TIP3 OH290380 5.681 0.949 9.831 -0.2095 0.0237 0.2169 11269TIP3 H190381 5.759 0.952 9.887 -0.4672 -2.0506 0.7724 11269TIP3 H290382 5.714 0.965 9.743 0.6187 0.6671 0.6315 11270TIP3 OH290383 8.770 4.082 13.251 0.5471 0.0893 -0.1541 11270TIP3 H190384 8.720 4.152 13.209 -0.4397 -0.3395 0.2569 11270TIP3 H290385 8.810 4.124 13.327 -0.6584 0.0709 0.5238 11271TIP3 OH290386 11.613 5.029 0.421 -0.2249 0.5084 -0.0741 11271TIP3 H190387 11.615 5.020 0.326 -1.3995 2.5513 -0.3510 11271TIP3 H290388 11.567 4.951 0.452 0.3506 -0.2756 -1.1340 11272TIP3 OH290389 0.183 4.421 11.406 0.4856 -0.1023 -0.1218 11272TIP3 H190390 0.194 4.515 11.421 0.5952 0.1322 -1.5027 11272TIP3 H290391 0.249 4.401 11.339 -1.8550 -0.3957 -2.5109 11273TIP3 OH290392 5.668 6.481 11.185 0.2188 -0.0343 -0.0854 11273TIP3 H190393 5.593 6.499 11.241 0.5548 0.1507 0.3158 11273TIP3 H290394 5.737 6.540 11.218 1.4572 -2.2119 1.4769 11274TIP3 OH290395 9.116 1.552 10.064 0.0003 0.5947 -0.5969 11274TIP3 H190396 9.159 1.589 9.987 1.9471 0.1967 0.2309 11274TIP3 H290397 9.101 1.627 10.122 1.0534 0.5475 -0.2423 11275TIP3 OH290398 2.229 10.440 11.655 -0.2588 0.1135 0.1221 11275TIP3 H190399 2.151 10.399 11.619 1.2513 -3.0428 0.0866 11275TIP3 H290400 2.258 10.501 11.587 -1.0004 -0.9754 -1.2125 11276TIP3 OH290401 11.117 10.533 8.632 -0.6078 -0.3425 0.1062 11276TIP3 H190402 11.115 10.487 8.548 0.1597 -0.1978 0.0062 11276TIP3 H290403 11.205 10.569 8.638 -0.3535 -1.1569 1.4246 11277TIP3 OH290404 6.422 6.853 0.755 0.3026 0.3590 0.3005 11277TIP3 H190405 6.506 6.879 0.716 0.8777 -2.1552 -0.3150 11277TIP3 H290406 6.442 6.842 0.848 0.5452 0.2463 0.2381 11278TIP3 OH290407 10.170 4.898 12.094 0.6638 -0.3811 -0.0729 11278TIP3 H190408 10.204 4.939 12.173 2.8577 -1.6422 -0.2607 11278TIP3 H290409 10.097 4.953 12.067 1.9469 1.9728 0.9815 11279TIP3 OH290410 9.678 9.965 4.010 -0.0517 0.2878 -0.4419 11279TIP3 H190411 9.761 10.005 3.984 -0.0643 0.2344 -0.5704 11279TIP3 H290412 9.685 9.951 4.104 -0.1310 0.7900 -0.3575 11280TIP3 OH290413 7.850 5.641 2.151 0.4750 -0.2959 0.0431 11280TIP3 H190414 7.823 5.613 2.239 0.4861 0.2533 0.2243 11280TIP3 H290415 7.876 5.732 2.162 -2.4894 0.8144 -1.0853 11281TIP3 OH290416 2.208 6.344 8.422 -0.0163 0.4219 0.3399 11281TIP3 H190417 2.189 6.437 8.430 -0.4388 0.2361 1.8071 11281TIP3 H290418 2.204 6.327 8.327 -0.7958 1.7123 0.1119 11282TIP3 OH290419 7.787 9.016 11.173 0.4309 -0.4982 -0.0831 11282TIP3 H190420 7.767 9.093 11.225 1.9466 1.3680 -2.0841 11282TIP3 H290421 7.732 9.023 11.095 2.5751 0.1882 -1.6315 11283TIP3 OH290422 3.047 11.133 12.209 -0.0182 0.1580 -0.2692 11283TIP3 H190423 3.057 11.142 12.304 0.3116 2.2468 -0.4510 11283TIP3 H290424 2.985 11.201 12.185 1.1416 0.7678 -1.7409 11284TIP3 OH290425 10.448 4.646 9.586 -0.0822 0.0477 0.4168 11284TIP3 H190426 10.422 4.589 9.515 1.3413 -0.2522 0.1170 11284TIP3 H290427 10.371 4.702 9.601 0.6963 2.6905 -3.8443 11285TIP3 OH290428 2.612 9.560 9.534 0.3151 0.0133 0.4976 11285TIP3 H190429 2.620 9.625 9.464 0.2863 1.1617 1.5242 11285TIP3 H290430 2.636 9.607 9.613 2.6899 -1.8849 1.0089 11286TIP3 OH290431 9.443 11.268 0.497 0.0190 0.3063 0.7298 11286TIP3 H190432 9.481 11.180 0.495 1.7979 1.0476 -0.4348 11286TIP3 H290433 9.351 11.254 0.474 0.4339 -1.1763 -0.2115 11287TIP3 OH290434 -0.005 8.367 3.939 -0.2633 0.0023 -0.7691 11287TIP3 H190435 0.089 8.387 3.939 -0.5282 1.5149 1.1063 11287TIP3 H290436 -0.024 8.341 4.029 -2.0354 1.9676 -0.4974 11288TIP3 OH290437 2.666 3.739 9.845 0.3282 -0.4440 0.0000 11288TIP3 H190438 2.638 3.677 9.778 -0.3314 -0.2502 0.0899 11288TIP3 H290439 2.705 3.684 9.913 -1.0109 -0.8482 0.4640 11289TIP3 OH290440 4.637 8.674 10.027 0.0967 0.0881 -0.1332 11289TIP3 H190441 4.661 8.730 10.101 0.1901 0.8875 -0.7507 11289TIP3 H290442 4.720 8.656 9.983 0.1860 -1.2886 0.5619 11290TIP3 OH290443 10.892 2.086 11.052 -0.6937 0.2068 -0.2469 11290TIP3 H190444 10.970 2.050 11.095 0.6378 -0.8626 -3.2887 11290TIP3 H290445 10.834 2.011 11.039 0.8590 -0.5834 -4.0402 11291TIP3 OH290446 9.835 5.389 0.590 0.4985 -0.2894 0.1939 11291TIP3 H190447 9.846 5.298 0.563 1.9192 0.1634 -0.8476 11291TIP3 H290448 9.769 5.423 0.530 0.6832 -0.3758 -0.0621 11292TIP3 OH290449 4.267 5.783 13.506 -0.3427 -0.0974 0.1309 11292TIP3 H190450 4.307 5.711 13.457 -1.2455 -0.7063 0.2815 11292TIP3 H290451 4.331 5.803 13.574 0.6782 0.3908 -0.9364 11293TIP3 OH290452 2.525 4.034 12.226 0.1784 0.1560 -0.3198 11293TIP3 H190453 2.520 3.943 12.199 0.2143 0.5245 -1.6647 11293TIP3 H290454 2.549 4.031 12.318 -1.1877 -1.2071 0.0329 11294TIP3 OH290455 10.179 0.749 9.595 -0.4801 0.3875 0.2560 11294TIP3 H190456 10.182 0.832 9.547 0.4105 0.0602 -0.2852 11294TIP3 H290457 10.090 0.716 9.579 0.0062 -0.0758 -1.8324 11295TIP3 OH290458 7.924 8.951 0.506 0.3697 -0.6094 -0.1853 11295TIP3 H190459 7.829 8.938 0.515 0.1777 -0.0397 -1.2125 11295TIP3 H290460 7.937 9.045 0.517 0.9495 -0.7957 0.8606 11296TIP3 OH290461 8.733 3.237 0.871 0.4675 -0.0673 0.5245 11296TIP3 H190462 8.740 3.232 0.776 -0.8078 0.9559 0.3434 11296TIP3 H290463 8.748 3.330 0.891 -1.8274 0.2507 1.0273 11297TIP3 OH290464 0.761 4.420 11.768 0.3300 -0.2400 0.1119 11297TIP3 H190465 0.699 4.478 11.724 -1.4112 -0.4945 2.0767 11297TIP3 H290466 0.782 4.353 11.703 -3.0754 -1.3015 -0.0830 11298TIP3 OH290467 0.782 3.438 3.463 -0.7652 0.4021 0.3849 11298TIP3 H190468 0.828 3.355 3.478 -2.4942 -1.0723 -1.9192 11298TIP3 H290469 0.745 3.460 3.548 1.7653 0.2129 1.6475 11299TIP3 OH290470 9.654 1.172 1.043 -0.0830 -0.2008 0.2018 11299TIP3 H190471 9.737 1.172 0.996 0.7358 2.5554 1.4752 11299TIP3 H290472 9.638 1.080 1.063 2.7181 -0.8165 0.0106 11300TIP3 OH290473 2.320 10.661 0.853 -0.2352 0.3711 -0.2941 11300TIP3 H190474 2.313 10.751 0.886 1.4983 1.7269 -3.2171 11300TIP3 H290475 2.353 10.611 0.928 -1.4906 2.0276 1.4995 11301TIP3 OH290476 1.219 5.504 8.469 0.8578 -0.1181 -0.3825 11301TIP3 H190477 1.124 5.495 8.475 0.8804 0.2339 4.6439 11301TIP3 H290478 1.233 5.579 8.412 -1.7778 -0.7840 -2.0500 11302TIP3 OH290479 0.692 10.208 1.780 0.4376 -0.4896 -0.5752 11302TIP3 H190480 0.636 10.239 1.709 1.0908 -1.5038 -1.5723 11302TIP3 H290481 0.658 10.121 1.801 -1.3965 0.7441 2.1989 11303TIP3 OH290482 2.183 9.791 13.484 0.2148 -0.1867 -0.3488 11303TIP3 H190483 2.197 9.829 13.398 3.1769 1.3562 0.6806 11303TIP3 H290484 2.243 9.717 13.488 0.9977 0.4799 0.7661 11304TIP3 OH290485 9.731 3.699 1.644 0.2045 -0.5521 -0.3353 11304TIP3 H190486 9.779 3.626 1.683 -0.7339 -0.5585 0.8318 11304TIP3 H290487 9.746 3.773 1.703 -1.6954 -0.7083 0.4148 11305TIP3 OH290488 9.282 7.919 8.602 0.4159 -0.0723 -0.3469 11305TIP3 H190489 9.217 7.974 8.558 0.3124 0.1247 0.0560 11305TIP3 H290490 9.249 7.829 8.591 -0.7248 0.1247 1.1577 11306TIP3 OH290491 8.960 0.841 3.011 0.4549 -0.0596 -0.1756 11306TIP3 H190492 8.951 0.783 2.936 0.7894 -0.8012 0.3430 11306TIP3 H290493 8.969 0.928 2.973 -0.3216 -0.2981 -0.9641 11307TIP3 OH290494 3.308 11.510 9.554 -0.8727 -0.1024 -0.4459 11307TIP3 H190495 3.396 11.548 9.549 0.3355 -2.5221 0.6377 11307TIP3 H290496 3.301 11.477 9.643 -3.0656 0.3194 -0.3988 11308TIP3 OH290497 1.272 0.299 10.487 -0.1334 0.3390 -0.4142 11308TIP3 H190498 1.279 0.207 10.516 2.2902 0.2803 -0.9452 11308TIP3 H290499 1.192 0.302 10.435 -0.2411 -1.5111 -0.4283 11309TIP3 OH290500 0.477 7.857 12.580 -0.9094 0.0114 0.5810 11309TIP3 H190501 0.543 7.886 12.643 0.7617 -1.3397 -0.4652 11309TIP3 H290502 0.464 7.932 12.522 -0.1549 0.2259 0.6838 11310TIP3 OH290503 8.516 5.080 4.127 -0.4428 0.1533 0.3698 11310TIP3 H190504 8.611 5.081 4.138 -0.3898 0.4014 -0.0981 11310TIP3 H290505 8.501 5.015 4.058 -0.5667 0.4947 0.0686 11311TIP3 OH290506 2.982 3.599 10.275 -0.1391 0.5795 0.2434 11311TIP3 H190507 2.987 3.586 10.370 -1.7805 0.7565 0.3718 11311TIP3 H290508 3.012 3.689 10.261 -0.2015 0.6621 0.6320 11312TIP3 OH290509 7.826 0.134 1.087 0.8235 -0.4176 -0.1440 11312TIP3 H190510 7.814 0.227 1.105 0.0958 -0.5088 -0.1188 11312TIP3 H290511 7.920 0.120 1.094 0.9371 0.3133 -0.1375 11313TIP3 OH290512 5.303 6.043 10.140 0.6895 -0.2766 -0.1813 11313TIP3 H190513 5.301 5.993 10.059 1.4988 -0.2834 -0.1987 11313TIP3 H290514 5.237 6.112 10.128 0.0455 -0.9248 -0.4149 11314TIP3 OH290515 0.627 0.275 12.578 0.3048 -0.6325 -0.2302 11314TIP3 H190516 0.600 0.184 12.577 -1.8838 -0.0426 -1.4281 11314TIP3 H290517 0.705 0.277 12.634 0.5498 -3.2399 -0.3908 11315TIP3 OH290518 4.082 2.016 0.635 -0.3132 0.1791 -0.6504 11315TIP3 H190519 4.116 1.944 0.581 -1.2659 -1.1139 0.3882 11315TIP3 H290520 4.121 2.002 0.721 3.1819 3.6405 -1.3929 11316TIP3 OH290521 1.204 3.366 3.510 0.1575 -0.8653 0.0893 11316TIP3 H190522 1.211 3.372 3.415 -2.4631 1.7848 -0.0873 11316TIP3 H290523 1.114 3.337 3.525 0.2813 -0.4897 1.7699 11317TIP3 OH290524 3.803 1.830 2.763 -0.2793 0.1373 -0.1133 11317TIP3 H190525 3.764 1.873 2.840 -0.9086 0.6405 -0.7071 11317TIP3 H290526 3.829 1.902 2.706 -0.1402 -0.2450 -0.5352 11318TIP3 OH290527 7.262 6.939 8.681 -0.0303 -0.1825 0.0446 11318TIP3 H190528 7.307 6.857 8.658 -0.8385 -0.5159 -0.3686 11318TIP3 H290529 7.169 6.917 8.678 -0.2177 0.3733 1.3958 11319TIP3 OH290530 11.535 11.048 11.819 0.4134 -0.3150 0.4399 11319TIP3 H190531 11.563 11.078 11.905 -0.8091 0.4728 0.5952 11319TIP3 H290532 11.560 11.118 11.759 0.7345 -0.5955 0.2434 11320TIP3 OH290533 10.983 7.810 12.183 0.6478 -0.2271 0.1561 11320TIP3 H190534 11.013 7.784 12.270 2.1400 -1.8532 -0.7708 11320TIP3 H290535 11.051 7.779 12.124 0.8188 2.8381 -1.4676 11321TIP3 OH290536 10.521 5.711 9.690 -0.2107 0.5418 -0.1787 11321TIP3 H190537 10.502 5.689 9.781 -1.2861 -3.0629 -1.0967 11321TIP3 H290538 10.442 5.756 9.660 -1.3131 -1.2464 -0.1201 11322TIP3 OH290539 4.789 0.088 12.198 -0.0142 0.6634 0.2344 11322TIP3 H190540 4.708 0.065 12.153 0.6271 0.7395 -1.0132 11322TIP3 H290541 4.771 0.172 12.240 -1.1342 -0.1768 1.5015 11323TIP3 OH290542 10.582 9.023 9.848 -0.3699 -0.1738 -0.0695 11323TIP3 H190543 10.661 8.985 9.810 -1.1914 -0.7943 -1.2220 11323TIP3 H290544 10.605 9.041 9.939 1.5580 1.0722 -0.7473 11324TIP3 OH290545 10.223 1.500 3.550 -0.3625 0.3805 -0.1039 11324TIP3 H190546 10.264 1.556 3.615 2.6051 -0.4653 -1.1055 11324TIP3 H290547 10.231 1.412 3.586 0.7782 -0.0281 -1.2732 11325TIP3 OH290548 1.802 11.326 12.986 0.1755 -0.2964 -0.0839 11325TIP3 H190549 1.743 11.360 12.919 -0.7235 2.3422 1.8923 11325TIP3 H290550 1.889 11.339 12.950 -0.2924 0.7686 -0.8855 11326TIP3 OH290551 9.006 3.260 13.499 0.0911 -0.0260 -0.6527 11326TIP3 H190552 9.070 3.321 13.535 0.1177 -0.3753 -0.0883 11326TIP3 H290553 8.997 3.192 13.567 0.5118 -0.9674 -1.5222 11327TIP3 OH290554 0.199 3.736 13.165 -0.3512 0.1406 -0.5182 11327TIP3 H190555 0.126 3.678 13.183 0.0328 -0.3547 -0.5502 11327TIP3 H290556 0.267 3.679 13.129 -0.1866 0.6996 -1.1107 11328TIP3 OH290557 3.827 4.883 0.344 -0.3717 0.5561 -0.1410 11328TIP3 H190558 3.799 4.884 0.253 0.0058 0.6141 -0.2587 11328TIP3 H290559 3.819 4.974 0.372 -2.8544 0.1568 0.6296 11329TIP3 OH290560 7.027 11.113 12.035 -0.1834 0.1722 0.5639 11329TIP3 H190561 7.044 11.198 12.076 -0.5580 0.3884 0.2711 11329TIP3 H290562 6.963 11.132 11.967 1.4386 0.0670 -1.0675 11330TIP3 OH290563 6.324 9.493 0.144 -0.0292 -0.2016 0.1429 11330TIP3 H190564 6.330 9.532 0.057 0.9331 -0.2712 0.1712 11330TIP3 H290565 6.250 9.539 0.186 0.7978 1.2977 0.0307 11331TIP3 OH290566 1.445 9.970 2.390 0.4001 -0.6233 0.0957 11331TIP3 H190567 1.414 10.051 2.429 3.1442 -0.2741 1.7935 11331TIP3 H290568 1.432 9.904 2.458 2.6457 -0.5712 0.6506 11332TIP3 OH290569 6.313 2.301 1.012 0.4819 -0.4382 -0.1183 11332TIP3 H190570 6.406 2.319 1.000 0.2759 0.1446 -1.0120 11332TIP3 H290571 6.273 2.331 0.930 -0.7043 0.8509 0.8839 11333TIP3 OH290572 9.141 4.535 8.687 0.2276 0.1871 1.1850 11333TIP3 H190573 9.226 4.511 8.651 0.0940 -0.3365 1.2075 11333TIP3 H290574 9.157 4.551 8.780 0.8074 2.7035 0.7314 11334TIP3 OH290575 10.612 7.726 8.845 0.1136 -0.0904 -0.7913 11334TIP3 H190576 10.557 7.655 8.813 -1.7900 0.2880 1.3913 11334TIP3 H290577 10.568 7.757 8.924 2.9057 1.0153 0.4648 11335TIP3 OH290578 2.473 6.608 2.186 0.4299 -0.2358 -0.1718 11335TIP3 H190579 2.539 6.561 2.136 0.6096 0.4653 -0.6103 11335TIP3 H290580 2.400 6.546 2.193 0.9679 -0.8611 -0.0427 11336TIP3 OH290581 11.484 2.357 13.552 -0.5653 0.4102 -0.0227 11336TIP3 H190582 11.427 2.283 13.572 -0.7863 0.7381 0.6015 11336TIP3 H290583 11.565 2.317 13.520 -1.5247 -0.0369 -2.0195 11337TIP3 OH290584 3.139 2.946 8.924 -0.7073 0.1551 0.0508 11337TIP3 H190585 3.228 2.915 8.937 0.1588 1.7514 -1.6672 11337TIP3 H290586 3.105 2.961 9.013 1.2947 1.0356 0.7203 11338TIP3 OH290587 10.568 7.445 2.832 -1.0121 0.0154 -0.1956 11338TIP3 H190588 10.617 7.466 2.912 -1.0898 -0.7043 0.0472 11338TIP3 H290589 10.491 7.397 2.863 -0.3258 -1.5341 -0.7976 11339TIP3 OH290590 2.054 5.847 0.171 0.0668 -0.6668 -0.4863 11339TIP3 H190591 1.979 5.808 0.127 -1.1806 -0.0593 1.0399 11339TIP3 H290592 2.027 5.937 0.190 1.1777 -0.4394 0.1024 11340TIP3 OH290593 3.362 0.235 11.130 0.0541 -0.1577 -0.0493 11340TIP3 H190594 3.395 0.209 11.045 -0.5910 0.1400 -0.4006 11340TIP3 H290595 3.270 0.208 11.130 -0.3129 1.0090 0.0253 11341TIP3 OH290596 9.123 1.922 3.128 0.5288 0.1823 0.4988 11341TIP3 H190597 9.095 1.853 3.069 -0.4719 0.9370 0.0651 11341TIP3 H290598 9.195 1.965 3.082 0.5084 0.0395 0.3336 11342TIP3 OH290599 11.105 5.911 10.975 0.4736 0.1099 0.4388 11342TIP3 H190600 11.051 5.984 11.004 -1.7428 -1.3010 0.0993 11342TIP3 H290601 11.043 5.845 10.945 2.4249 -1.4223 -0.5098 11343TIP3 OH290602 5.916 4.227 0.286 0.5628 -0.0126 -0.1305 11343TIP3 H190603 5.889 4.280 0.211 -2.3807 1.1213 1.5729 11343TIP3 H290604 5.938 4.142 0.248 0.6287 0.9367 -2.4041 11344TIP3 OH290605 10.810 0.347 13.310 0.4007 0.3584 -0.1797 11344TIP3 H190606 10.839 0.344 13.401 0.4735 -0.9770 -0.2255 11344TIP3 H290607 10.721 0.313 13.312 0.4254 0.2598 -0.6121 11345TIP3 OH290608 8.149 10.954 9.381 -0.0102 -0.1045 0.1366 11345TIP3 H190609 8.088 10.907 9.438 -1.1774 1.3468 0.1296 11345TIP3 H290610 8.230 10.902 9.386 -0.5034 -0.8000 1.9834 11346TIP3 OH290611 8.402 1.640 0.387 0.0619 -0.1368 -0.7827 11346TIP3 H190612 8.363 1.580 0.324 0.7659 0.9695 -2.3392 11346TIP3 H290613 8.329 1.672 0.439 -0.8922 0.5457 -2.4609 11347TIP3 OH290614 10.326 10.948 2.548 -0.1885 -0.2726 -0.0990 11347TIP3 H190615 10.281 10.967 2.466 0.6172 -0.3746 -0.5727 11347TIP3 H290616 10.418 10.939 2.524 -0.0287 -0.9580 0.7142 11348TIP3 OH290617 9.470 6.099 10.041 0.0522 -0.3294 -0.3348 11348TIP3 H190618 9.499 6.183 10.007 -0.9365 -0.6064 -1.9639 11348TIP3 H290619 9.399 6.121 10.102 -0.4102 0.0141 -0.9902 11349TIP3 OH290620 3.893 11.116 1.884 0.2115 -0.2580 -0.1084 11349TIP3 H190621 3.904 11.193 1.941 0.9010 -0.8793 0.6304 11349TIP3 H290622 3.909 11.150 1.796 -2.4249 1.0636 -0.1706 11350TIP3 OH290623 7.828 0.204 0.742 -0.7359 0.2247 -0.2116 11350TIP3 H190624 7.816 0.264 0.816 0.7736 0.5373 -0.1760 11350TIP3 H290625 7.816 0.259 0.664 1.1894 0.7571 -0.1834 11351TIP3 OH290626 7.405 9.626 11.212 0.6524 0.1797 -0.4113 11351TIP3 H190627 7.331 9.685 11.226 -0.1100 -0.4445 -1.7038 11351TIP3 H290628 7.456 9.634 11.293 -1.1161 0.1795 0.7662 11352TIP3 OH290629 5.978 10.778 3.508 -0.2769 0.1701 0.6442 11352TIP3 H190630 5.921 10.702 3.518 -0.2610 0.1248 0.3984 11352TIP3 H290631 6.066 10.741 3.500 -0.4734 0.0624 -1.6627 11353TIP3 OH290632 5.908 4.949 11.201 -0.3384 0.8301 0.0961 11353TIP3 H190633 5.962 4.878 11.166 -0.5868 0.1463 1.0718 11353TIP3 H290634 5.930 5.025 11.146 0.6370 0.2426 -0.3483 11354TIP3 OH290635 6.163 8.305 9.425 -1.4061 0.4162 -0.2590 11354TIP3 H190636 6.211 8.381 9.459 -1.1892 0.5385 -0.8297 11354TIP3 H290637 6.139 8.330 9.336 -1.0477 -0.3169 -0.5643 11355TIP3 OH290638 1.800 9.183 9.861 0.1683 -0.0052 -0.1628 11355TIP3 H190639 1.848 9.101 9.858 0.5832 0.2530 -0.8261 11355TIP3 H290640 1.859 9.244 9.905 0.4420 0.2985 -0.9331 11356TIP3 OH290641 4.014 6.343 9.005 -0.5454 -0.6251 -0.0508 11356TIP3 H190642 4.065 6.319 8.928 -1.6334 -1.9821 -0.3790 11356TIP3 H290643 4.069 6.317 9.079 -0.9212 -2.5225 -0.3978 11357TIP3 OH290644 4.705 7.711 12.286 0.0461 -0.1279 -0.0070 11357TIP3 H190645 4.641 7.670 12.228 0.1555 1.1035 -1.0145 11357TIP3 H290646 4.670 7.798 12.304 0.6998 0.0072 0.6730 11358TIP3 OH290647 4.454 9.817 13.564 -0.2694 0.0543 -0.8245 11358TIP3 H190648 4.502 9.883 13.514 1.5090 -1.7797 -1.6623 11358TIP3 H290649 4.511 9.797 13.638 -0.7269 -0.6500 -0.6567 11359TIP3 OH290650 9.730 9.118 8.211 -0.4517 -0.5030 -0.3973 11359TIP3 H190651 9.825 9.117 8.207 -0.3796 1.5386 -0.2624 11359TIP3 H290652 9.702 9.088 8.124 0.3470 0.4493 -1.0029 11360TIP3 OH290653 8.450 7.705 12.956 0.1223 -0.0912 0.5721 11360TIP3 H190654 8.492 7.705 12.871 -1.8834 -0.8545 -0.4984 11360TIP3 H290655 8.474 7.621 12.995 -1.0894 -0.9372 -0.4311 11361TIP3 OH290656 7.573 8.007 3.183 -0.1595 0.2134 -0.8085 11361TIP3 H190657 7.523 7.986 3.104 1.2277 0.1358 -1.6818 11361TIP3 H290658 7.655 7.960 3.173 0.7689 1.6433 -0.1758 11362TIP3 OH290659 11.126 11.223 10.693 -0.7900 -0.0770 0.1157 11362TIP3 H190660 11.145 11.151 10.633 0.4664 -0.4868 0.9590 11362TIP3 H290661 11.039 11.253 10.668 -0.5829 -0.6832 -1.4448 11363TIP3 OH290662 5.042 6.024 9.056 -0.0537 -0.0447 -0.1352 11363TIP3 H190663 5.072 6.110 9.085 0.1969 -0.2815 0.3316 11363TIP3 H290664 5.039 6.029 8.961 0.0160 0.4596 -0.1095 11364TIP3 OH290665 11.349 2.283 10.724 0.1149 0.3009 0.2486 11364TIP3 H190666 11.292 2.282 10.648 0.6226 -0.9160 -0.1361 11364TIP3 H290667 11.324 2.362 10.772 -3.3144 -1.1695 1.2111 11365TIP3 OH290668 7.247 5.124 0.066 -0.2884 0.1816 -0.3514 11365TIP3 H190669 7.272 5.215 0.078 1.1424 0.0386 -1.7992 11365TIP3 H290670 7.199 5.123 -0.017 1.7591 -0.6353 -1.6264 11366TIP3 OH290671 2.675 2.668 0.525 0.0573 -0.0299 0.0131 11366TIP3 H190672 2.739 2.673 0.596 0.2927 2.7170 -0.2770 11366TIP3 H290673 2.726 2.647 0.447 0.4877 1.1165 -0.0326 11367TIP3 OH290674 2.359 6.875 3.516 -0.5194 -0.1078 0.0333 11367TIP3 H190675 2.409 6.859 3.436 0.8401 -0.1369 0.8423 11367TIP3 H290676 2.426 6.893 3.583 -1.6256 0.3239 1.0739 11368TIP3 OH290677 7.038 0.806 13.281 0.2518 -0.0330 0.2228 11368TIP3 H190678 7.008 0.865 13.350 -1.0100 0.7467 -0.9662 11368TIP3 H290679 6.959 0.764 13.248 0.9271 -1.0008 -0.2393 11369TIP3 OH290680 3.090 6.430 11.646 -0.1158 -0.5464 0.4519 11369TIP3 H190681 3.055 6.487 11.715 2.1621 0.7320 0.6463 11369TIP3 H290682 3.113 6.349 11.692 0.9406 0.1202 1.1409 11370TIP3 OH290683 2.442 4.499 12.450 -0.0477 0.5354 0.4713 11370TIP3 H190684 2.391 4.539 12.521 1.2191 1.0625 1.1109 11370TIP3 H290685 2.523 4.472 12.492 0.5092 0.3780 -0.6855 11371TIP3 OH290686 1.092 10.340 10.215 -0.7081 -0.0370 -0.0888 11371TIP3 H190687 1.136 10.403 10.158 -1.9700 -0.0975 -1.1753 11371TIP3 H290688 1.156 10.270 10.227 0.3719 0.9886 0.3772 11372TIP3 OH290689 8.363 6.910 8.253 -0.1338 -0.2634 -0.7088 11372TIP3 H190690 8.277 6.945 8.229 0.0079 -0.0330 -0.8864 11372TIP3 H290691 8.426 6.969 8.211 0.1150 -0.2164 -0.2865 11373TIP3 OH290692 1.066 7.984 10.392 -0.0682 0.8742 -0.3541 11373TIP3 H190693 1.099 7.903 10.352 -1.1987 0.9129 -1.4438 11373TIP3 H290694 0.988 8.004 10.341 -1.8338 0.7385 2.1505 11374TIP3 OH290695 9.992 6.942 12.482 0.0528 -0.1015 -0.0765 11374TIP3 H190696 10.083 6.972 12.471 0.1267 -0.0363 0.6553 11374TIP3 H290697 9.941 6.997 12.423 0.0375 2.2812 2.0092 11375TIP3 OH290698 3.284 3.765 13.413 0.3517 0.5631 0.3089 11375TIP3 H190699 3.378 3.779 13.402 0.2472 0.5688 -0.6491 11375TIP3 H290700 3.278 3.690 13.473 1.0447 -1.5819 -2.1059 11376TIP3 OH290701 3.496 10.193 9.133 0.4887 -0.4959 1.2043 11376TIP3 H190702 3.486 10.284 9.104 1.9535 -0.2177 1.4957 11376TIP3 H290703 3.541 10.200 9.217 -0.0772 -1.4784 1.6086 11377TIP3 OH290704 6.401 3.216 3.769 0.0943 0.5708 0.2523 11377TIP3 H190705 6.311 3.216 3.736 -0.8655 0.6483 2.6608 11377TIP3 H290706 6.409 3.300 3.816 1.1697 0.2420 0.6875 11378TIP3 OH290707 4.928 4.087 11.367 0.2995 0.1497 0.1700 11378TIP3 H190708 4.900 4.051 11.451 -0.3092 -2.0126 -0.8909 11378TIP3 H290709 5.022 4.066 11.362 0.5145 0.9786 0.6316 11379TIP3 OH290710 4.858 7.278 9.328 -0.3485 -0.1022 -0.8663 11379TIP3 H190711 4.765 7.301 9.337 -0.5454 -0.5896 -1.5323 11379TIP3 H290712 4.879 7.299 9.237 0.7525 1.8848 -0.2077 11380TIP3 OH290713 11.055 9.114 11.740 0.2091 0.0637 -0.1758 11380TIP3 H190714 11.075 9.194 11.789 0.8462 -0.2407 0.0720 11380TIP3 H290715 11.140 9.074 11.723 0.0738 0.4248 -1.9987 11381TIP3 OH290716 4.108 8.126 9.214 0.2009 0.4678 0.3249 11381TIP3 H190717 4.074 8.039 9.196 1.7475 0.1704 -1.3913 11381TIP3 H290718 4.140 8.121 9.304 -0.1492 -0.5932 0.4023 11382TIP3 OH290719 0.303 7.689 11.413 -0.0103 -0.5377 -0.4292 11382TIP3 H190720 0.216 7.720 11.437 -0.7041 -1.0730 -2.1163 11382TIP3 H290721 0.298 7.675 11.319 1.6479 -1.4139 -0.4132 11383TIP3 OH290722 8.329 2.450 12.664 0.1077 0.0026 -0.1095 11383TIP3 H190723 8.394 2.385 12.640 0.2697 0.2844 -0.4424 11383TIP3 H290724 8.378 2.521 12.704 -0.1099 -0.2415 0.6075 11384TIP3 OH290725 0.833 7.334 12.130 -0.5013 0.2606 -0.0700 11384TIP3 H190726 0.869 7.339 12.041 0.4768 -0.1904 0.2830 11384TIP3 H290727 0.780 7.414 12.139 0.8318 1.2241 -0.4448 11385TIP3 OH290728 4.002 9.711 12.944 0.1156 0.6751 0.3852 11385TIP3 H190729 3.916 9.747 12.923 0.3144 1.0097 0.1453 11385TIP3 H290730 4.020 9.651 12.872 0.0833 0.5982 0.4400 11386TIP3 OH290731 4.037 7.257 9.962 -0.2956 0.4443 0.4273 11386TIP3 H190732 3.975 7.223 9.897 2.3867 1.0735 -2.7481 11386TIP3 H290733 4.049 7.349 9.939 1.2070 0.5307 1.3960 11387TIP3 OH290734 9.349 11.476 9.128 -0.5758 -0.0621 -0.0418 11387TIP3 H190735 9.260 11.511 9.127 0.4717 2.9033 -0.6197 11387TIP3 H290736 9.377 11.484 9.220 -0.6076 -0.0673 -0.0313 11388TIP3 OH290737 0.167 7.157 11.018 0.2213 0.7379 -0.3071 11388TIP3 H190738 0.217 7.078 10.997 1.1511 1.5960 -1.4561 11388TIP3 H290739 0.140 7.192 10.933 -1.1155 1.0899 0.2315 11389TIP3 OH290740 1.115 2.645 1.803 0.3054 -0.0055 0.0924 11389TIP3 H190741 1.138 2.591 1.878 -1.9128 1.6307 2.0718 11389TIP3 H290742 1.165 2.726 1.816 0.0416 0.2250 -0.3148 11390TIP3 OH290743 10.152 7.603 8.737 0.4722 0.6820 0.1149 11390TIP3 H190744 10.168 7.601 8.832 0.8678 0.3429 0.0428 11390TIP3 H290745 10.208 7.674 8.706 -0.6326 1.6587 0.3061 11391TIP3 OH290746 9.200 1.616 1.674 0.3090 -0.1061 0.0955 11391TIP3 H190747 9.105 1.631 1.672 0.0450 -1.7046 -1.0830 11391TIP3 H290748 9.223 1.599 1.583 1.9617 1.4195 0.1764 11392TIP3 OH290749 0.345 5.561 10.942 0.2910 0.2351 -0.0916 11392TIP3 H190750 0.425 5.589 10.898 0.6837 0.5377 0.7978 11392TIP3 H290751 0.283 5.632 10.927 0.3202 0.2008 -0.3964 11393TIP3 OH290752 5.844 0.426 2.623 -0.3277 -0.4772 -0.0611 11393TIP3 H190753 5.916 0.368 2.649 -0.6529 -0.5911 0.5903 11393TIP3 H290754 5.872 0.462 2.538 0.8799 0.1196 0.5558 11394TIP3 OH290755 3.329 0.795 10.193 -0.6348 -0.6797 0.5661 11394TIP3 H190756 3.289 0.878 10.167 0.8353 0.9681 3.0675 11394TIP3 H290757 3.420 0.817 10.211 0.1159 -3.1489 0.0997 11395TIP3 OH290758 5.666 4.538 10.895 -0.8192 -0.2312 0.4268 11395TIP3 H190759 5.632 4.499 10.976 -0.3143 -0.4387 0.5424 11395TIP3 H290760 5.637 4.479 10.826 -0.2830 -0.6742 0.5753 11396TIP3 OH290761 10.207 10.782 1.218 -0.7050 0.3810 -0.5356 11396TIP3 H190762 10.116 10.807 1.234 -0.8490 -0.6369 0.3916 11396TIP3 H290763 10.256 10.864 1.219 -1.6772 1.0068 -1.6407 11397TIP3 OH290764 2.093 3.024 0.215 -0.1787 -0.8978 -0.0207 11397TIP3 H190765 2.056 2.963 0.151 0.5550 0.8327 -2.2101 11397TIP3 H290766 2.114 3.102 0.165 2.5418 -0.2327 1.9290 11398TIP3 OH290767 1.498 4.733 12.943 0.3134 -0.3097 0.4557 11398TIP3 H190768 1.457 4.781 12.870 -0.9839 1.1526 2.0562 11398TIP3 H290769 1.490 4.641 12.919 1.1293 0.1388 -1.8362 11399TIP3 OH290770 3.208 5.941 13.496 -0.1163 0.1490 -0.4945 11399TIP3 H190771 3.229 5.916 13.406 0.6957 -0.9768 -0.0105 11399TIP3 H290772 3.278 6.002 13.521 -1.0809 1.5379 -1.0501 11400TIP3 OH290773 2.302 7.580 9.683 0.0376 -0.1161 -0.0179 11400TIP3 H190774 2.317 7.524 9.607 1.6571 -1.3112 1.1298 11400TIP3 H290775 2.220 7.548 9.721 -0.1118 -0.3457 -0.5227 11401TIP3 OH290776 5.046 6.816 1.925 0.6250 -0.1878 0.1712 11401TIP3 H190777 5.020 6.896 1.878 1.6202 -0.1115 -0.2595 11401TIP3 H290778 5.054 6.750 1.857 1.9602 -0.1041 0.2212 11402TIP3 OH290779 0.693 4.442 12.419 0.1143 -0.0236 0.2350 11402TIP3 H190780 0.679 4.387 12.496 1.0859 -0.9938 -0.2401 11402TIP3 H290781 0.774 4.489 12.438 -0.5142 0.9807 0.4786 11403TIP3 OH290782 7.541 7.662 0.909 -0.1255 0.2183 -0.2529 11403TIP3 H190783 7.456 7.695 0.881 -0.7004 -0.9315 0.0757 11403TIP3 H290784 7.529 7.568 0.916 1.7531 -0.2258 -2.1974 11404TIP3 OH290785 8.604 8.817 8.404 -0.5649 -0.2541 -0.0225 11404TIP3 H190786 8.676 8.880 8.403 -0.9296 0.3893 3.3082 11404TIP3 H290787 8.525 8.872 8.403 -0.8959 -0.6437 1.7990 11405TIP3 OH290788 3.458 5.770 3.197 0.3245 0.4986 0.3479 11405TIP3 H190789 3.432 5.712 3.126 -0.3874 0.3836 0.6965 11405TIP3 H290790 3.377 5.811 3.225 0.5162 0.1502 1.4489 11406TIP3 OH290791 1.913 4.598 13.534 0.2020 0.3118 0.0685 11406TIP3 H190792 1.860 4.547 13.594 -0.1537 0.7585 0.1442 11406TIP3 H290793 2.001 4.561 13.540 -0.0414 -0.2494 0.1548 11407TIP3 OH290794 1.090 0.768 3.658 -0.2390 -0.1497 -0.1266 11407TIP3 H190795 1.114 0.788 3.749 0.5776 -0.4869 -0.2555 11407TIP3 H290796 0.997 0.788 3.653 -0.4899 -0.9037 1.0031 11408TIP3 OH290797 3.206 6.551 8.502 -0.3424 0.1902 0.3827 11408TIP3 H190798 3.274 6.617 8.519 -0.3875 0.0380 1.1808 11408TIP3 H290799 3.220 6.484 8.568 -1.0785 0.0019 0.3577 11409TIP3 OH290800 1.591 1.450 9.534 0.3897 0.4389 -0.6371 11409TIP3 H190801 1.556 1.520 9.588 -2.0438 0.9061 -2.6271 11409TIP3 H290802 1.606 1.377 9.595 -0.4128 1.5316 0.9181 11410TIP3 OH290803 9.902 0.178 0.557 -0.5843 0.2563 -0.0724 11410TIP3 H190804 9.928 0.177 0.465 -0.3805 -0.6317 -0.0106 11410TIP3 H290805 9.982 0.156 0.605 -0.5946 1.0999 0.3478 11411TIP3 OH290806 2.924 4.899 8.470 -1.1387 -0.3000 -0.3902 11411TIP3 H190807 2.925 4.938 8.383 0.6252 -0.5930 -0.5408 11411TIP3 H290808 2.853 4.835 8.468 0.1938 -1.8212 -2.3340 11412TIP3 OH290809 11.333 11.442 0.126 0.0691 -0.2579 0.9580 11412TIP3 H190810 11.390 11.511 0.093 0.7454 -1.2016 0.1310 11412TIP3 H290811 11.251 11.488 0.147 0.1008 0.6001 -0.6735 11413TIP3 OH290812 3.764 2.596 9.916 -0.0320 -0.2324 -0.0089 11413TIP3 H190813 3.703 2.610 9.988 -0.7595 0.7646 -0.7858 11413TIP3 H290814 3.785 2.503 9.919 -0.9672 -0.4286 0.7594 11414TIP3 OH290815 8.786 3.251 0.590 -0.2326 -0.0776 0.7690 11414TIP3 H190816 8.860 3.255 0.530 -0.1218 0.7610 0.9524 11414TIP3 H290817 8.729 3.323 0.563 -2.1767 -2.0689 -0.8730 11415TIP3 OH290818 10.755 3.754 12.353 -0.1239 0.1796 -0.0740 11415TIP3 H190819 10.732 3.773 12.262 -0.3378 3.6236 0.5534 11415TIP3 H290820 10.834 3.806 12.369 -1.3907 1.5373 2.2999 11416TIP3 OH290821 1.818 5.272 11.020 -0.1646 0.1031 -0.7171 11416TIP3 H190822 1.796 5.331 11.093 1.8637 -0.1000 0.1117 11416TIP3 H290823 1.788 5.186 11.048 0.9827 -0.0500 0.0994 11417TIP3 OH290824 2.107 5.607 1.079 0.5464 0.0480 0.0947 11417TIP3 H190825 2.084 5.678 1.019 -0.1675 0.4143 0.7861 11417TIP3 H290826 2.081 5.639 1.165 0.6403 -0.8726 0.4769 11418TIP3 OH290827 2.755 10.183 2.195 0.3606 -0.1813 0.2029 11418TIP3 H190828 2.715 10.112 2.144 -0.6055 0.0574 0.6041 11418TIP3 H290829 2.705 10.261 2.172 1.1171 0.2908 0.1189 11419TIP3 OH290830 2.943 2.170 9.475 0.3729 -0.1323 -0.2946 11419TIP3 H190831 2.899 2.145 9.395 1.0242 -0.5463 -0.5302 11419TIP3 H290832 2.964 2.263 9.463 -0.6422 0.1427 -0.0690 11420TIP3 OH290833 10.298 4.180 0.925 0.4512 0.1899 -0.1224 11420TIP3 H190834 10.263 4.175 1.014 -0.5265 1.4195 -0.3938 11420TIP3 H290835 10.285 4.093 0.888 -1.2253 0.2562 0.2296 11421TIP3 OH290836 2.463 7.928 8.882 0.6097 0.1078 -0.7406 11421TIP3 H190837 2.414 7.852 8.851 -1.5495 0.7237 0.8812 11421TIP3 H290838 2.411 8.004 8.855 1.9988 0.9662 -1.1269 11422TIP3 OH290839 1.668 6.053 9.665 -0.1580 -0.0147 0.3199 11422TIP3 H190840 1.612 6.127 9.640 -0.5091 -0.2586 0.3809 11422TIP3 H290841 1.747 6.064 9.612 0.6707 1.5633 1.7832 11423TIP3 OH290842 6.600 0.612 1.881 -0.3294 0.0330 0.2543 11423TIP3 H190843 6.638 0.631 1.967 -0.0843 -2.5480 0.8026 11423TIP3 H290844 6.533 0.546 1.899 -0.2082 -0.6302 -1.5464 11424TIP3 OH290845 4.643 11.036 9.218 0.8193 -0.4812 -1.0495 11424TIP3 H190846 4.639 10.943 9.243 1.7065 0.1953 2.1250 11424TIP3 H290847 4.553 11.066 9.223 0.8754 -0.4255 1.8384 11425TIP3 OH290848 6.231 3.234 12.500 0.2577 -0.3186 0.4069 11425TIP3 H190849 6.278 3.244 12.583 -1.2630 -0.3445 1.3008 11425TIP3 H290850 6.263 3.150 12.465 0.2187 -0.7728 1.4304 11426TIP3 OH290851 1.152 8.335 9.607 0.0485 -0.6558 -0.2372 11426TIP3 H190852 1.067 8.327 9.652 -0.1703 0.6466 -0.3738 11426TIP3 H290853 1.216 8.336 9.678 -0.2561 0.8405 0.0611 11427TIP3 OH290854 3.546 10.466 9.993 -0.2474 0.1097 -0.2118 11427TIP3 H190855 3.465 10.483 9.945 0.6885 0.8878 -1.5892 11427TIP3 H290856 3.600 10.416 9.932 0.6722 0.4228 0.3234 11428TIP3 OH290857 0.366 10.786 1.836 0.5061 0.2798 0.3192 11428TIP3 H190858 0.399 10.710 1.787 0.5013 -0.6315 1.6894 11428TIP3 H290859 0.423 10.792 1.913 0.9282 2.0910 -0.0763 11429TIP3 OH290860 11.490 10.317 11.984 0.0368 0.6598 0.0162 11429TIP3 H190861 11.574 10.332 12.027 0.3892 0.8793 -0.7376 11429TIP3 H290862 11.431 10.382 12.022 0.6218 1.5741 -0.6113 11430TIP3 OH290863 5.579 6.024 10.274 -0.3154 -0.3703 -0.4825 11430TIP3 H190864 5.607 6.045 10.185 -0.0706 -0.4503 -0.4250 11430TIP3 H290865 5.658 5.993 10.318 -0.0293 1.3663 0.2905 11431TIP3 OH290866 3.701 9.385 10.194 -0.4164 0.0806 -0.4491 11431TIP3 H190867 3.781 9.377 10.246 0.7443 1.2363 -1.9884 11431TIP3 H290868 3.701 9.308 10.137 -0.2437 0.2508 -0.6759 11432TIP3 OH290869 2.776 6.981 1.443 0.0133 0.1812 -0.3148 11432TIP3 H190870 2.793 6.950 1.532 -0.7627 0.9043 0.1007 11432TIP3 H290871 2.735 7.067 1.455 -0.6359 0.0368 -1.3511 11433TIP3 OH290872 6.452 6.511 1.568 -0.4574 0.3887 0.6116 11433TIP3 H190873 6.521 6.499 1.633 -1.6204 -0.3274 1.7794 11433TIP3 H290874 6.425 6.422 1.544 -1.2084 0.6434 0.4697 11434TIP3 OH290875 3.037 7.235 8.748 -0.7699 0.8569 0.1407 11434TIP3 H190876 2.955 7.283 8.760 -1.5026 -0.2369 -0.2952 11434TIP3 H290877 3.027 7.158 8.804 0.2883 1.0895 0.6670 11435TIP3 OH290878 1.013 0.607 11.086 -0.6038 0.2481 0.2860 11435TIP3 H190879 0.917 0.617 11.085 -0.7499 -0.2357 3.0626 11435TIP3 H290880 1.027 0.513 11.076 -0.3413 0.4061 -0.9849 11436TIP3 OH290881 11.343 3.626 9.348 -0.2672 -0.0381 0.0640 11436TIP3 H190882 11.302 3.713 9.353 1.2068 0.6509 1.2131 11436TIP3 H290883 11.402 3.632 9.274 1.1613 0.6096 1.1982 11437TIP3 OH290884 8.569 5.970 8.483 0.3114 -0.3418 0.2970 11437TIP3 H190885 8.553 6.040 8.547 0.5600 0.3603 -0.3984 11437TIP3 H290886 8.658 5.942 8.501 0.0497 -0.8353 0.8963 11438TIP3 OH290887 2.913 0.894 10.711 0.1527 0.4580 -0.5208 11438TIP3 H190888 2.885 0.914 10.800 -0.6563 -1.1569 -0.3655 11438TIP3 H290889 2.854 0.946 10.656 -0.5345 0.1146 -0.1283 11439TIP3 OH290890 10.709 9.548 0.476 0.2168 -0.7440 0.4122 11439TIP3 H190891 10.741 9.580 0.561 -0.4869 -0.8950 0.7337 11439TIP3 H290892 10.787 9.550 0.420 0.8571 -1.3251 1.2505 11440TIP3 OH290893 9.380 3.229 10.785 -0.5832 0.0211 0.5725 11440TIP3 H190894 9.293 3.268 10.788 -1.9908 -2.7351 -0.5385 11440TIP3 H290895 9.396 3.214 10.691 -0.2063 -2.0576 0.9281 11441TIP3 OH290896 10.690 3.301 12.345 -0.9730 -0.3102 0.2511 11441TIP3 H190897 10.763 3.265 12.294 -1.0324 0.8506 -0.6941 11441TIP3 H290898 10.730 3.333 12.425 -0.4904 -0.0667 -0.0785 11442TIP3 OH290899 5.785 3.727 2.506 0.5627 0.2106 0.1421 11442TIP3 H190900 5.801 3.633 2.491 -0.3896 -0.0127 0.5059 11442TIP3 H290901 5.827 3.770 2.430 2.5106 -0.3560 0.8277 11443TIP3 OH290902 0.834 3.892 9.990 0.4040 -0.0054 0.1851 11443TIP3 H190903 0.772 3.820 9.983 -0.1327 0.5795 -1.8376 11443TIP3 H290904 0.908 3.856 10.039 -0.4423 -1.5001 0.4001 11444TIP3 OH290905 10.108 10.149 11.468 0.4100 -0.7742 0.5133 11444TIP3 H190906 10.121 10.100 11.387 0.0936 -1.6310 0.9687 11444TIP3 H290907 10.039 10.211 11.446 1.0293 -0.3003 -0.1600 11445TIP3 OH290908 7.812 11.088 10.943 -0.7428 -0.0696 -0.0201 11445TIP3 H190909 7.866 11.131 10.876 -0.0833 -0.5306 0.2103 11445TIP3 H290910 7.727 11.131 10.935 0.2389 2.2476 1.0987 11446TIP3 OH290911 0.138 7.837 9.249 -0.3408 0.0293 0.0216 11446TIP3 H190912 0.179 7.763 9.294 1.6166 1.2256 0.3704 11446TIP3 H290913 0.109 7.895 9.320 -0.0661 0.4813 -0.2226 11447TIP3 OH290914 3.454 2.543 11.868 -0.7039 -1.2358 -0.1659 11447TIP3 H190915 3.478 2.534 11.776 0.7011 -2.2876 0.2757 11447TIP3 H290916 3.363 2.573 11.866 -0.8020 -1.5448 -1.8837 11448TIP3 OH290917 10.558 4.024 1.707 0.1084 -0.6906 -0.1609 11448TIP3 H190918 10.586 4.111 1.735 1.0258 -0.8647 -0.5044 11448TIP3 H290919 10.612 4.005 1.630 -1.7556 -0.5716 -1.5755 11449TIP3 OH290920 3.794 4.275 11.786 -0.5210 0.2780 -0.2147 11449TIP3 H190921 3.748 4.358 11.792 1.1065 1.1712 0.5141 11449TIP3 H290922 3.778 4.232 11.870 -1.9766 -0.5268 -0.8649 11450TIP3 OH290923 11.527 8.894 13.480 -0.0131 -0.2757 -0.2446 11450TIP3 H190924 11.600 8.896 13.541 -1.6401 2.5925 1.8447 11450TIP3 H290925 11.567 8.898 13.394 2.2908 -1.4325 0.6715 11451TIP3 OH290926 11.546 5.767 13.353 -0.3268 -0.1467 0.5569 11451TIP3 H190927 11.473 5.718 13.391 -0.2907 -1.1168 -0.5910 11451TIP3 H290928 11.621 5.710 13.364 0.1505 0.5693 1.1276 11452TIP3 OH290929 6.548 4.608 13.211 0.1192 0.4192 0.1375 11452TIP3 H190930 6.488 4.596 13.137 -0.4305 -1.7866 0.8516 11452TIP3 H290931 6.498 4.660 13.274 -0.4039 0.0726 0.0149 11453TIP3 OH290932 1.760 10.783 0.124 0.0869 0.2125 0.2857 11453TIP3 H190933 1.727 10.788 0.034 0.0717 0.5218 0.3073 11453TIP3 H290934 1.725 10.700 0.158 0.5419 -0.1711 -0.1711 11454TIP3 OH290935 6.651 4.608 12.329 0.0991 0.3920 -0.2262 11454TIP3 H190936 6.684 4.529 12.287 -0.9464 0.3868 -1.0664 11454TIP3 H290937 6.685 4.603 12.418 -0.5114 -1.3690 -0.0455 11455TIP3 OH290938 6.839 6.413 11.474 0.5273 0.3331 -0.7270 11455TIP3 H190939 6.809 6.448 11.390 -0.6860 1.7270 0.2194 11455TIP3 H290940 6.934 6.412 11.468 0.5805 2.5766 -1.3524 11456TIP3 OH290941 2.309 8.802 12.634 0.1646 0.6608 0.0646 11456TIP3 H190942 2.386 8.819 12.580 0.4254 3.0879 1.0702 11456TIP3 H290943 2.336 8.827 12.723 -1.6745 1.3308 0.4822 11457TIP3 OH290944 2.257 6.295 13.408 -0.3094 -0.2911 -0.3923 11457TIP3 H190945 2.339 6.280 13.454 -0.6382 -0.2000 0.2337 11457TIP3 H290946 2.216 6.209 13.402 1.1922 -0.9455 -3.4323 11458TIP3 OH290947 9.023 4.785 9.914 0.1093 -0.0418 -0.1244 11458TIP3 H190948 9.036 4.769 9.821 0.4058 0.1249 -0.1098 11458TIP3 H290949 8.933 4.819 9.920 -0.1441 -0.6680 -0.2748 11459TIP3 OH290950 1.622 7.685 12.501 -0.4127 -0.3452 -0.1311 11459TIP3 H190951 1.693 7.699 12.563 0.0935 -1.5126 -0.4319 11459TIP3 H290952 1.645 7.605 12.455 -2.0902 -0.9492 0.0033 11460TIP3 OH290953 3.201 3.184 12.009 -0.3539 0.1749 -0.4316 11460TIP3 H190954 3.262 3.258 12.013 0.4162 -0.3640 -1.7393 11460TIP3 H290955 3.206 3.144 12.096 0.5282 0.6375 -0.2618 11461TIP3 OH290956 11.394 3.812 2.717 0.2911 0.1361 -0.6530 11461TIP3 H190957 11.478 3.819 2.763 1.1002 -1.9564 -1.7074 11461TIP3 H290958 11.415 3.769 2.634 -2.0325 -2.2036 -0.1540 11462TIP3 OH290959 8.073 2.843 3.339 0.0449 -0.3034 0.2737 11462TIP3 H190960 7.983 2.872 3.327 0.6163 1.2198 -0.6549 11462TIP3 H290961 8.113 2.909 3.395 0.6249 -0.8701 0.5454 11463TIP3 OH290962 1.912 5.096 12.363 0.4882 0.4382 -0.5886 11463TIP3 H190963 1.963 5.077 12.285 -0.2883 -1.6752 -0.6591 11463TIP3 H290964 1.891 5.189 12.356 1.3389 0.5422 -2.3367 11464TIP3 OH290965 2.841 5.208 11.131 -0.3142 0.0789 -0.0756 11464TIP3 H190966 2.870 5.198 11.222 -0.5856 -0.4048 -0.0374 11464TIP3 H290967 2.778 5.280 11.134 -1.2708 -0.7488 0.3511 11465TIP3 OH290968 3.893 2.965 12.406 -0.5811 -0.4977 -0.0820 11465TIP3 H190969 3.952 2.891 12.423 1.2226 0.7871 -0.4359 11465TIP3 H290970 3.902 3.021 12.483 -0.3904 0.3055 -0.6759 11466TIP3 OH290971 4.512 1.802 2.504 0.0278 -0.1504 -0.6538 11466TIP3 H190972 4.419 1.791 2.485 0.0904 -1.1216 -0.4654 11466TIP3 H290973 4.534 1.727 2.560 0.8809 0.1595 -0.5577 11467TIP3 OH290974 1.747 5.492 1.166 -0.0912 0.1607 -0.3019 11467TIP3 H190975 1.776 5.548 1.094 0.2190 0.6798 0.2202 11467TIP3 H290976 1.734 5.552 1.240 -2.3490 -0.0550 -0.4541 11468TIP3 OH290977 2.364 4.858 9.717 -0.1334 -0.9670 -0.6486 11468TIP3 H190978 2.427 4.929 9.706 2.0379 -3.0320 -2.4040 11468TIP3 H290979 2.283 4.893 9.680 0.2498 1.2917 0.4369 11469TIP3 OH290980 3.598 5.353 11.323 0.2097 -0.4920 -0.5926 11469TIP3 H190981 3.603 5.339 11.418 -0.0106 -1.4985 -0.7162 11469TIP3 H290982 3.620 5.268 11.285 -1.8126 -0.7120 -1.3964 11470TIP3 OH290983 1.756 5.551 9.441 0.1053 -0.6617 -0.0373 11470TIP3 H190984 1.738 5.588 9.528 -0.4744 -0.2734 -0.3109 11470TIP3 H290985 1.669 5.527 9.407 0.3371 -0.9072 -0.4622 11471TIP3 OH290986 0.032 11.220 12.288 0.2421 -0.1139 -0.2027 11471TIP3 H190987 0.074 11.300 12.257 -0.4717 0.1797 -0.4247 11471TIP3 H290988 0.032 11.228 12.383 0.3607 0.0474 -0.2150 11472TIP3 OH290989 4.932 3.719 3.022 0.1250 0.3565 0.3300 11472TIP3 H190990 4.936 3.742 3.115 3.4186 0.5406 0.2828 11472TIP3 H290991 4.901 3.629 3.020 1.0462 -0.0180 1.7282 11473TIP3 OH290992 4.054 2.239 0.506 0.1785 -0.1443 0.2511 11473TIP3 H190993 4.078 2.173 0.571 1.9504 -0.4624 -0.6559 11473TIP3 H290994 4.094 2.208 0.425 -0.7282 0.9918 -0.6723 11474TIP3 OH290995 10.246 11.146 9.352 -0.2422 0.0843 -0.6016 11474TIP3 H190996 10.285 11.140 9.265 -0.9481 -1.4811 -0.8493 11474TIP3 H290997 10.314 11.186 9.406 0.5679 0.1887 -1.6679 11475TIP3 OH290998 3.059 7.841 12.069 -0.3012 -0.7269 0.5616 11475TIP3 H190999 3.077 7.763 12.121 -0.0779 -1.1164 -0.0901 11475TIP3 H291000 2.975 7.874 12.103 -0.1241 -0.9315 1.2074 11476TIP3 OH291001 11.061 3.571 10.172 0.9960 0.1484 -0.3463 11476TIP3 H191002 11.106 3.614 10.245 -0.7610 -0.0885 0.9522 11476TIP3 H291003 11.036 3.485 10.206 -2.1084 0.9589 -0.2158 11477TIP3 OH291004 0.413 7.852 10.325 -0.7769 -0.2712 -0.1579 11477TIP3 H191005 0.448 7.885 10.408 -1.1880 -0.0385 -0.0756 11477TIP3 H291006 0.324 7.825 10.346 -0.9832 0.0660 -0.5910 11478TIP3 OH291007 7.928 11.145 5.056 0.0702 -0.4385 0.6732 11478TIP3 H191008 8.020 11.171 5.048 -0.3567 2.0658 2.5694 11478TIP3 H291009 7.932 11.052 5.082 2.1949 0.0309 2.3751 11479TIP3 OH291010 7.447 5.395 3.078 -0.2668 -0.0069 0.5412 11479TIP3 H191011 7.466 5.302 3.090 0.8243 0.1910 0.4505 11479TIP3 H291012 7.352 5.402 3.088 -0.4403 -1.2317 -0.1097 11480TIP3 OH291013 0.383 5.927 11.523 -0.1248 -1.0784 0.1852 11480TIP3 H191014 0.435 5.886 11.592 3.2844 -0.4487 -1.8081 11480TIP3 H291015 0.351 6.008 11.563 4.0489 0.6776 0.4938 11481TIP3 OH291016 0.729 9.098 9.454 -0.4533 -0.0193 -0.3912 11481TIP3 H191017 0.749 9.022 9.399 -0.8252 -0.9980 0.7929 11481TIP3 H291018 0.718 9.170 9.391 1.3885 -0.5775 -1.4496 11482TIP3 OH291019 4.447 10.154 0.122 0.0209 0.4132 0.1299 11482TIP3 H191020 4.465 10.197 0.205 -2.1757 -1.2063 1.5728 11482TIP3 H291021 4.508 10.080 0.119 0.3649 0.6937 0.0821 11483TIP3 OH291022 6.073 8.185 9.680 -0.1871 -0.4086 0.3049 11483TIP3 H191023 6.058 8.092 9.664 -0.8636 -0.3875 0.7771 11483TIP3 H291024 6.113 8.217 9.599 0.6691 -1.2366 0.3850 11484TIP3 OH291025 10.589 2.876 2.163 0.3239 -0.1190 -0.0794 11484TIP3 H191026 10.556 2.786 2.171 0.5542 -0.2612 -0.6777 11484TIP3 H291027 10.684 2.866 2.157 0.2366 -0.1267 -3.2883 11485TIP3 OH291028 10.224 6.586 9.168 -0.0946 0.0199 0.3072 11485TIP3 H191029 10.190 6.606 9.255 -0.3232 2.4927 -0.2776 11485TIP3 H291030 10.302 6.533 9.184 -0.0499 0.5388 2.0300 11486TIP3 OH291031 1.722 4.769 10.326 0.2066 0.1961 0.5853 11486TIP3 H191032 1.744 4.742 10.415 -0.2187 -0.3169 0.5405 11486TIP3 H291033 1.672 4.850 10.337 4.1632 2.9163 0.5948 11487TIP3 OH291034 3.498 6.906 13.065 -0.0962 0.2712 0.1014 11487TIP3 H191035 3.493 6.993 13.026 -1.6823 -0.4616 -1.4780 11487TIP3 H291036 3.541 6.852 12.999 -3.0045 -1.0405 -0.8703 11488TIP3 OH291037 10.558 1.456 1.331 0.2257 0.1337 -0.6044 11488TIP3 H191038 10.648 1.436 1.356 0.6239 2.7590 0.4273 11488TIP3 H291039 10.505 1.423 1.403 0.5975 0.6019 -0.1104 11489TIP3 OH291040 3.362 8.877 10.880 -0.2016 -0.0520 -0.0865 11489TIP3 H191041 3.306 8.879 10.957 -0.2440 1.9657 -0.1402 11489TIP3 H291042 3.345 8.959 10.835 0.5074 -0.7856 -1.7765 11490TIP3 OH291043 7.906 2.696 9.824 -0.0104 -0.3125 -0.6759 11490TIP3 H191044 7.933 2.615 9.866 -0.4683 0.4636 1.1985 11490TIP3 H291045 7.822 2.675 9.783 0.3672 -1.0362 -1.0949 11491TIP3 OH291046 9.714 7.492 0.178 -0.1237 0.1752 -0.6948 11491TIP3 H191047 9.651 7.435 0.134 -0.5694 -1.0604 1.3892 11491TIP3 H291048 9.661 7.554 0.227 0.0703 -1.9207 2.4349 11492TIP3 OH291049 7.439 7.182 12.179 -0.2196 0.3703 -0.6017 11492TIP3 H191050 7.488 7.130 12.243 -1.2216 0.3190 0.1434 11492TIP3 H291051 7.420 7.120 12.108 2.2340 0.7972 -1.7662 11493TIP3 OH291052 6.912 6.647 9.931 -0.4186 -0.3810 -0.4142 11493TIP3 H191053 6.875 6.559 9.939 -0.4879 -0.2181 1.3413 11493TIP3 H291054 6.842 6.699 9.890 -1.2262 -0.6446 0.5898 11494TIP3 OH291055 2.602 4.107 8.467 0.3079 -0.5908 0.2464 11494TIP3 H191056 2.547 4.164 8.413 -0.3693 -0.4614 1.0622 11494TIP3 H291057 2.586 4.019 8.433 -0.5865 -0.5807 0.6160 11495TIP3 OH291058 8.801 6.270 9.836 0.4339 -0.0777 -0.0091 11495TIP3 H191059 8.706 6.267 9.824 0.2715 -0.5438 1.2169 11495TIP3 H291060 8.836 6.231 9.756 -0.3756 0.6932 -0.7572 11496TIP3 OH291061 2.639 9.029 9.842 -0.0268 -0.2549 -0.0152 11496TIP3 H191062 2.618 9.101 9.901 1.8809 -0.3541 0.8576 11496TIP3 H291063 2.616 8.950 9.891 -0.1319 -0.2952 -0.1275 11497TIP3 OH291064 4.592 2.664 13.395 0.4418 0.3695 0.1829 11497TIP3 H191065 4.647 2.592 13.427 -0.7068 0.0883 1.6819 11497TIP3 H291066 4.563 2.636 13.308 -2.6112 -2.6767 1.9116 11498TIP3 OH291067 2.031 7.439 10.824 0.6111 0.0001 0.1484 11498TIP3 H191068 1.984 7.514 10.861 1.5758 0.6766 0.0501 11498TIP3 H291069 1.969 7.401 10.762 -0.1859 0.2292 0.7885 11499TIP3 OH291070 9.506 10.915 10.354 0.5067 -0.3106 0.4831 11499TIP3 H191071 9.461 10.885 10.434 0.4539 -0.4071 0.4175 11499TIP3 H291072 9.548 10.997 10.380 1.7582 -1.0835 1.0565 11500TIP3 OH291073 8.240 6.547 10.695 0.4978 -0.5662 -0.0302 11500TIP3 H191074 8.234 6.632 10.739 0.9924 0.3189 -1.6141 11500TIP3 H291075 8.277 6.489 10.761 1.5545 0.8003 0.6384 11501TIP3 OH291076 7.686 0.848 10.189 -0.1970 -0.4207 0.2271 11501TIP3 H191077 7.701 0.910 10.117 -0.0037 -0.6600 0.0610 11501TIP3 H291078 7.621 0.787 10.155 -1.6043 0.6244 0.9510 11502TIP3 OH291079 5.480 8.981 4.763 -0.2794 -0.4677 -0.0544 11502TIP3 H191080 5.398 8.948 4.800 -2.2034 2.4793 -1.3063 11502TIP3 H291081 5.494 9.065 4.807 -0.1959 0.9768 -2.6318 11503TIP3 OH291082 10.455 7.372 11.983 0.1472 0.2776 0.3181 11503TIP3 H191083 10.459 7.439 11.915 -0.7364 1.2439 1.1773 11503TIP3 H291084 10.482 7.417 12.063 -1.9862 0.0743 1.2103 11504TIP3 OH291085 7.441 0.187 11.161 -0.6070 -0.2134 0.5830 11504TIP3 H191086 7.520 0.155 11.117 -0.3940 -0.9601 1.4742 11504TIP3 H291087 7.473 0.256 11.219 -0.9425 1.0424 -0.6941 11505TIP3 OH291088 0.139 5.216 12.494 -0.1536 -0.2728 0.3963 11505TIP3 H191089 0.106 5.289 12.441 -1.0499 -1.0065 -0.0859 11505TIP3 H291090 0.171 5.153 12.430 0.7604 -0.2419 0.8183 11506TIP3 OH291091 9.669 0.261 2.460 -0.3631 0.0213 -0.3522 11506TIP3 H191092 9.622 0.259 2.377 -1.0561 0.4054 0.0218 11506TIP3 H291093 9.601 0.249 2.526 0.4302 -2.7106 0.0980 11507TIP3 OH291094 2.053 1.997 12.004 -0.2082 0.8112 -0.1783 11507TIP3 H191095 2.105 1.925 11.970 -0.3225 0.9244 -0.6079 11507TIP3 H291096 2.110 2.074 11.997 0.0916 0.6870 0.7427 11508TIP3 OH291097 4.702 9.063 12.219 0.0234 0.4413 0.2835 11508TIP3 H191098 4.721 9.156 12.234 0.5297 0.5489 -0.9353 11508TIP3 H291099 4.629 9.044 12.278 -0.6323 1.8211 -0.0341 11509TIP3 OH291100 10.669 5.725 10.734 -0.0668 -0.2192 0.0530 11509TIP3 H191101 10.745 5.733 10.676 0.2458 -1.7152 0.2231 11509TIP3 H291102 10.624 5.809 10.726 0.5614 0.0054 -1.5300 11510TIP3 OH291103 3.847 6.350 3.627 -0.1766 1.2699 -0.1763 11510TIP3 H191104 3.784 6.421 3.620 1.1510 2.4072 -1.2734 11510TIP3 H291105 3.846 6.325 3.719 -1.1281 2.2812 0.1039 11511TIP3 OH291106 0.641 0.454 11.199 -0.0408 -0.0190 -0.6088 11511TIP3 H191107 0.663 0.533 11.149 -1.9703 0.3426 -0.9560 11511TIP3 H291108 0.576 0.483 11.263 1.0480 -0.8555 0.9561 11512TIP3 OH291109 9.915 7.919 11.959 0.3892 -0.2285 0.5269 11512TIP3 H191110 9.890 7.844 11.904 1.6573 -0.8356 0.7384 11512TIP3 H291111 9.978 7.967 11.906 0.2105 0.2294 0.7285 11513TIP3 OH291112 7.233 3.536 10.858 -0.0540 0.7451 0.0197 11513TIP3 H191113 7.152 3.549 10.906 0.1968 0.1873 0.6074 11513TIP3 H291114 7.302 3.561 10.919 0.2946 -0.5112 0.1705 11514TIP3 OH291115 3.125 7.811 13.376 -0.0096 -0.0676 0.0992 11514TIP3 H191116 3.161 7.722 13.384 -0.2545 -0.2019 -0.2816 11514TIP3 H291117 3.166 7.859 13.448 0.3372 -0.4175 0.1426 11515TIP3 OH291118 4.602 9.054 10.891 0.0620 -0.1970 -0.1641 11515TIP3 H191119 4.608 9.063 10.986 2.3158 -0.5681 -0.2144 11515TIP3 H291120 4.674 9.107 10.857 -2.1958 2.0290 -1.8847 11516TIP3 OH291121 6.533 4.291 10.955 0.4295 0.0245 0.1990 11516TIP3 H191122 6.499 4.347 11.025 0.6996 1.4937 -0.8115 11516TIP3 H291123 6.518 4.202 10.987 -1.4598 0.6354 1.1651 11517TIP3 OH291124 8.887 8.937 2.947 -0.2665 -0.0393 -0.1630 11517TIP3 H191125 8.819 8.962 2.884 1.6167 2.0893 -1.5181 11517TIP3 H291126 8.847 8.868 2.999 -2.4816 -0.8182 -2.6717 11518TIP3 OH291127 6.409 2.345 11.807 0.6149 0.0805 -0.5593 11518TIP3 H191128 6.389 2.314 11.719 0.7321 -0.2684 -0.4659 11518TIP3 H291129 6.495 2.306 11.827 -0.4135 -1.7680 0.5898 11519TIP3 OH291130 10.691 10.546 11.333 0.5178 -0.0263 0.0836 11519TIP3 H191131 10.724 10.463 11.299 -0.8264 0.1236 -1.7618 11519TIP3 H291132 10.747 10.612 11.291 0.7547 0.0575 0.5288 11520TIP3 OH291133 8.372 7.648 3.822 0.2482 0.4817 0.4298 11520TIP3 H191134 8.369 7.554 3.806 0.0984 0.5445 0.0880 11520TIP3 H291135 8.333 7.688 3.744 -0.4839 0.7893 0.9282 11521TIP3 OH291136 9.141 5.328 10.282 -0.1881 -0.2587 0.0039 11521TIP3 H191137 9.236 5.320 10.285 -0.0851 0.9731 1.6569 11521TIP3 H291138 9.113 5.312 10.372 -1.5755 -0.8323 -0.5053 11522TIP3 OH291139 2.498 10.503 12.468 -0.2156 -0.1972 -0.0209 11522TIP3 H191140 2.436 10.548 12.525 -0.8355 1.1400 -1.6918 11522TIP3 H291141 2.546 10.573 12.424 0.8027 -1.2043 -0.5714 11523TIP3 OH291142 2.804 5.112 9.845 -0.3437 -0.6267 -0.1793 11523TIP3 H191143 2.737 5.111 9.776 -1.4001 -2.2574 0.8167 11523TIP3 H291144 2.789 5.195 9.891 -2.3984 -1.3887 0.6469 11524TIP3 OH291145 6.535 5.182 9.982 -0.3379 -0.0278 0.0043 11524TIP3 H191146 6.466 5.124 9.949 0.5263 -2.9099 2.7814 11524TIP3 H291147 6.502 5.215 10.065 -0.2102 2.5228 -0.8543 11525TIP3 OH291148 10.992 6.647 11.783 -0.4899 0.0354 -0.0354 11525TIP3 H191149 10.955 6.731 11.757 -0.7630 -0.3744 -1.0046 11525TIP3 H291150 10.929 6.611 11.845 -0.7310 0.2322 -0.1638 11526TIP3 OH291151 10.911 8.106 8.098 -0.1239 0.0031 0.1036 11526TIP3 H191152 10.976 8.035 8.086 -0.7807 -0.4702 -0.7545 11526TIP3 H291153 10.829 8.060 8.114 -0.1863 0.6076 1.6880 11527TIP3 OH291154 0.986 2.278 12.976 0.4394 -0.8992 0.3036 11527TIP3 H191155 1.004 2.362 12.934 1.7113 -0.7147 1.1672 11527TIP3 H291156 0.891 2.270 12.973 0.3909 -0.1119 -1.0763 11528TIP3 OH291157 2.469 0.793 10.830 -0.4567 0.1975 0.6711 11528TIP3 H191158 2.462 0.718 10.889 -0.7100 -2.3028 -2.2861 11528TIP3 H291159 2.532 0.766 10.764 -2.3819 1.5292 -1.8809 11529TIP3 OH291160 1.212 3.695 12.254 0.0572 -0.0280 0.0494 11529TIP3 H191161 1.180 3.716 12.167 0.2658 -0.4495 -0.1344 11529TIP3 H291162 1.134 3.693 12.310 -0.5517 -2.8203 -0.7264 11530TIP3 OH291163 9.405 9.359 11.532 0.6534 0.1948 -0.6443 11530TIP3 H191164 9.369 9.300 11.597 1.5484 0.1621 -0.1614 11530TIP3 H291165 9.403 9.309 11.450 -1.1635 0.5027 -0.8152 11531TIP3 OH291166 4.778 7.489 2.462 0.3912 0.2116 0.0539 11531TIP3 H191167 4.683 7.499 2.455 0.2936 0.0577 1.0792 11531TIP3 H291168 4.794 7.474 2.555 1.3053 -0.9721 -0.2750 11532TIP3 OH291169 6.111 3.128 13.184 -0.1355 0.0565 -0.4658 11532TIP3 H191170 6.029 3.085 13.208 -0.1601 0.6010 0.5196 11532TIP3 H291171 6.085 3.198 13.124 -0.7440 1.7118 1.6124 11533TIP3 OH291172 10.791 2.341 1.208 0.6044 1.1491 0.0973 11533TIP3 H191173 10.698 2.319 1.207 1.1676 -1.5385 -0.3979 11533TIP3 H291174 10.812 2.359 1.116 0.0927 4.5621 0.5106 11534TIP3 OH291175 4.216 2.704 12.024 0.4200 0.1937 0.5708 11534TIP3 H191176 4.266 2.718 11.943 1.4702 -0.2471 1.1209 11534TIP3 H291177 4.163 2.783 12.033 -0.0462 0.0732 -0.7629 11535TIP3 OH291178 9.845 1.826 10.363 -0.9270 0.0740 -0.1166 11535TIP3 H191179 9.885 1.754 10.412 -1.3091 -0.4171 -0.5232 11535TIP3 H291180 9.884 1.820 10.276 -0.3388 0.8733 0.0782 11536TIP3 OH291181 1.194 0.055 0.081 0.4007 0.4000 -0.1696 11536TIP3 H191182 1.158 -0.034 0.086 -0.5105 0.7774 0.4665 11536TIP3 H291183 1.285 0.046 0.109 -0.3369 0.0006 2.3520 11537TIP3 OH291184 2.560 4.556 3.891 0.1211 -0.7301 0.1151 11537TIP3 H191185 2.597 4.485 3.838 0.0698 -0.1148 -0.7566 11537TIP3 H291186 2.613 4.555 3.971 -0.5755 -2.4484 0.6077 11538TIP3 OH291187 11.037 3.848 12.389 0.2446 0.1239 0.2063 11538TIP3 H191188 11.057 3.756 12.408 -0.3164 0.2892 1.7615 11538TIP3 H291189 11.092 3.870 12.314 0.5333 -1.4237 -0.0627 11539TIP3 OH291190 10.512 6.090 11.345 0.3829 -0.6345 -0.4197 11539TIP3 H191191 10.423 6.086 11.310 0.2479 -0.9664 -0.0439 11539TIP3 H291192 10.535 6.183 11.341 0.0502 -0.5556 -0.5837 11540TIP3 OH291193 1.718 11.296 1.509 -0.4090 0.2979 0.4981 11540TIP3 H191194 1.793 11.331 1.461 -0.2649 0.1360 0.6078 11540TIP3 H291195 1.675 11.238 1.446 0.2727 -0.5976 0.8388 11541TIP3 OH291196 7.486 0.775 3.088 0.3035 -0.0539 0.4035 11541TIP3 H191197 7.537 0.700 3.118 5.6487 3.2419 0.9143 11541TIP3 H291198 7.500 0.777 2.994 -0.1633 0.0807 0.3377 11542TIP3 OH291199 6.042 10.373 9.741 0.2233 0.5581 -0.1871 11542TIP3 H191200 6.094 10.438 9.696 -0.0205 -1.0813 -3.0933 11542TIP3 H291201 5.952 10.391 9.714 -0.0087 -0.1764 0.0609 11543TIP3 OH291202 1.919 1.958 10.363 0.5080 0.0256 -0.3201 11543TIP3 H191203 1.833 1.919 10.377 1.0553 -0.9170 0.5528 11543TIP3 H291204 1.950 1.920 10.281 1.4400 -2.2339 0.9888 11544TIP3 OH291205 7.159 11.308 2.347 -0.1218 -0.0442 -0.0999 11544TIP3 H191206 7.239 11.274 2.388 -1.1927 -1.6034 0.8089 11544TIP3 H291207 7.159 11.272 2.259 0.3200 0.2281 -0.2155 11545TIP3 OH291208 8.670 5.230 9.118 0.3459 -0.1989 -0.4718 11545TIP3 H191209 8.706 5.145 9.092 -0.0681 -0.4581 -0.2125 11545TIP3 H291210 8.584 5.209 9.154 1.1164 0.0596 1.6636 11546TIP3 OH291211 4.727 0.197 1.654 0.3442 -0.3092 0.2949 11546TIP3 H191212 4.708 0.188 1.560 -2.7699 1.2666 0.6401 11546TIP3 H291213 4.651 0.159 1.697 0.2523 1.7485 2.1020 11547TIP3 OH291214 9.082 11.360 13.438 -0.2942 -0.5951 0.2643 11547TIP3 H191215 9.133 11.433 13.473 -0.5838 -0.5993 0.7172 11547TIP3 H291216 9.100 11.360 13.344 -0.9342 0.5856 0.1157 11548TIP3 OH291217 1.801 8.671 12.094 -0.7263 -0.2024 -0.0839 11548TIP3 H191218 1.788 8.764 12.074 0.5685 0.2445 1.0087 11548TIP3 H291219 1.816 8.669 12.189 1.7845 -1.2074 -0.4459 11549TIP3 OH291220 0.918 5.019 10.403 0.1128 0.1230 0.1101 11549TIP3 H191221 0.928 5.076 10.479 0.1047 0.6051 -0.2441 11549TIP3 H291222 1.008 4.997 10.378 0.0963 -0.7619 0.7894 11550TIP3 OH291223 10.715 8.042 9.235 -0.2424 0.2011 -0.2248 11550TIP3 H191224 10.795 8.022 9.285 0.5697 -0.4952 -1.7528 11550TIP3 H291225 10.731 8.128 9.198 0.1433 -0.2506 -1.1434 11551TIP3 OH291226 5.828 8.704 13.108 0.1776 0.4366 -0.1579 11551TIP3 H191227 5.864 8.786 13.074 -0.9633 0.7125 -0.7496 11551TIP3 H291228 5.815 8.650 13.031 -0.8569 0.4288 0.0131 11552TIP3 OH291229 3.277 7.979 9.837 -0.3177 -0.0876 0.4608 11552TIP3 H191230 3.228 7.960 9.757 0.7416 1.4041 -0.6098 11552TIP3 H291231 3.344 7.911 9.841 0.2646 0.4112 -0.5093 11553TIP3 OH291232 3.903 3.325 10.824 -0.0524 -0.2051 0.0679 11553TIP3 H191233 3.842 3.398 10.832 -0.1345 -0.1984 -0.6255 11553TIP3 H291234 3.849 3.250 10.800 -0.0157 -0.5821 1.0961 11554TIP3 OH291235 9.016 1.860 9.207 -0.3927 0.0531 -0.1167 11554TIP3 H191236 8.968 1.882 9.127 0.7430 1.9017 -0.3269 11554TIP3 H291237 9.058 1.776 9.186 2.5160 1.9478 -2.7883 11555TIP3 OH291238 6.956 9.640 2.307 -0.3309 1.0483 -0.2651 11555TIP3 H191239 6.963 9.707 2.374 2.2156 1.6160 -0.9785 11555TIP3 H291240 6.981 9.684 2.226 0.6340 -0.5274 -0.8762 11556TIP3 OH291241 3.019 1.424 11.834 0.2153 -0.4509 0.2914 11556TIP3 H191242 2.944 1.370 11.859 1.4762 -1.2383 2.7389 11556TIP3 H291243 3.002 1.509 11.873 1.2626 -1.1080 2.3455 11557TIP3 OH291244 1.818 0.526 0.385 -0.0654 0.6951 0.1744 11557TIP3 H191245 1.866 0.574 0.452 -3.4651 2.2537 1.7281 11557TIP3 H291246 1.800 0.591 0.317 1.4343 -0.3331 -1.3079 11558TIP3 OH291247 8.062 2.961 1.391 -0.2054 -0.6814 -0.2299 11558TIP3 H191248 7.973 2.943 1.359 -1.3095 2.1917 0.7901 11558TIP3 H291249 8.080 3.050 1.360 1.9319 -0.8561 0.3913 11559TIP3 OH291250 11.157 10.371 0.607 -0.3567 0.0110 -0.1775 11559TIP3 H191251 11.152 10.460 0.641 1.1679 0.5082 -1.1753 11559TIP3 H291252 11.242 10.338 0.637 -0.6396 -0.8993 -0.3338 11560TIP3 OH291253 0.883 3.129 3.271 -0.1877 0.7113 0.8110 11560TIP3 H191254 0.823 3.065 3.233 0.0001 -0.1471 1.9026 11560TIP3 H291255 0.951 3.141 3.204 -1.1018 1.0613 -0.0883 11561TIP3 OH291256 1.211 1.288 9.259 0.0674 -0.3799 0.0915 11561TIP3 H191257 1.149 1.360 9.247 -2.0178 -1.9026 1.1064 11561TIP3 H291258 1.293 1.330 9.283 -0.1939 1.7889 -2.3671 11562TIP3 OH291259 3.571 5.135 10.412 -0.0813 0.4225 -0.1907 11562TIP3 H191260 3.596 5.087 10.491 0.8336 0.4894 -0.4249 11562TIP3 H291261 3.561 5.226 10.441 -0.5465 0.3091 0.0045 11563TIP3 OH291262 10.872 4.532 8.984 -0.5545 -0.2744 -0.0189 11563TIP3 H191263 10.852 4.567 8.897 -2.3398 -1.6912 -0.2338 11563TIP3 H291264 10.820 4.451 8.990 0.1103 -0.6008 2.0812 11564TIP3 OH291265 4.970 9.979 11.327 -0.0257 0.0093 0.4131 11564TIP3 H191266 4.893 9.926 11.344 -0.5809 0.5794 -0.2557 11564TIP3 H291267 5.033 9.919 11.287 -0.6987 -0.1185 -0.4696 11565TIP3 OH291268 1.242 2.702 12.076 0.1412 0.1393 -0.0187 11565TIP3 H191269 1.331 2.671 12.090 0.5896 2.0718 1.8438 11565TIP3 H291270 1.249 2.764 12.004 0.1907 -0.0341 -0.1659 11566TIP3 OH291271 2.946 3.924 11.707 -0.2173 -0.2678 0.4465 11566TIP3 H191272 3.011 3.865 11.746 -0.4545 -0.0543 1.1899 11566TIP3 H291273 2.959 3.916 11.613 0.1647 -1.0467 0.5577 11567TIP3 OH291274 11.431 7.982 10.528 0.2456 0.2523 0.2312 11567TIP3 H191275 11.494 8.054 10.528 0.1111 0.3706 0.2721 11567TIP3 H291276 11.368 8.006 10.460 1.2600 -0.7553 -1.1079 11568TIP3 OH291277 7.622 10.551 2.595 -0.4087 -0.2774 0.1995 11568TIP3 H191278 7.553 10.490 2.570 -0.0141 -0.5612 -0.2005 11568TIP3 H291279 7.654 10.588 2.513 -0.4315 0.2354 0.4176 11569TIP3 OH291280 4.392 0.118 13.417 0.1523 -0.2687 0.5211 11569TIP3 H191281 4.315 0.099 13.363 2.2589 -1.4524 -2.3467 11569TIP3 H291282 4.406 0.212 13.406 -0.9224 -0.0087 1.1979 11570TIP3 OH291283 7.674 6.240 3.927 -0.1823 0.0480 0.7956 11570TIP3 H191284 7.681 6.192 3.844 -1.1014 -0.6212 1.0898 11570TIP3 H291285 7.586 6.220 3.959 -0.1873 1.0731 1.4698 11571TIP3 OH291286 0.395 0.457 9.692 -0.2386 0.3141 0.3270 11571TIP3 H191287 0.439 0.509 9.759 0.5679 -0.3656 0.3376 11571TIP3 H291288 0.427 0.491 9.609 -0.1201 0.1954 0.3230 11572TIP3 OH291289 2.015 4.216 11.808 0.0181 -0.3696 0.1451 11572TIP3 H191290 2.074 4.161 11.757 -0.6123 -0.7143 -0.2203 11572TIP3 H291291 2.005 4.170 11.891 0.0377 -0.4517 0.1020 11573TIP3 OH291292 6.364 8.867 2.676 -0.5102 0.3448 0.7794 11573TIP3 H191293 6.321 8.851 2.592 -2.1692 0.2562 1.6029 11573TIP3 H291294 6.448 8.908 2.653 -0.7680 -0.0171 -0.9156 11574TIP3 OH291295 7.226 7.720 12.810 0.1666 -0.3946 -0.5021 11574TIP3 H191296 7.246 7.643 12.757 2.3039 0.6456 -1.3211 11574TIP3 H291297 7.307 7.738 12.857 -0.1033 1.6857 -0.7729 11575TIP3 OH291298 9.354 6.936 11.394 -0.3328 -0.3422 -0.1208 11575TIP3 H191299 9.386 6.930 11.484 -0.4614 0.6548 -0.0003 11575TIP3 H291300 9.306 7.019 11.391 0.6040 0.1939 -1.3955 11576TIP3 OH291301 1.923 0.213 2.077 0.3080 -0.0231 -0.5624 11576TIP3 H191302 1.951 0.292 2.031 1.7553 -0.8897 -1.2300 11576TIP3 H291303 1.922 0.238 2.169 0.8808 0.7313 -0.7523 11577TIP3 OH291304 8.107 5.176 12.281 -0.3090 0.4010 0.3390 11577TIP3 H191305 8.099 5.253 12.226 0.2049 -0.1562 -0.5523 11577TIP3 H291306 8.129 5.105 12.220 0.9323 -0.1104 1.3179 11578TIP3 OH291307 9.821 6.766 2.256 -0.0383 0.4266 -0.1470 11578TIP3 H191308 9.874 6.687 2.247 -1.5820 -0.6440 -0.2294 11578TIP3 H291309 9.771 6.753 2.337 -0.9321 0.9104 -0.6024 11579TIP3 OH291310 9.087 3.814 11.214 -0.7183 0.3343 0.0446 11579TIP3 H191311 9.141 3.780 11.142 -1.1275 1.5025 -0.8300 11579TIP3 H291312 9.116 3.763 11.290 -0.2948 -0.9514 -0.9292 11580TIP3 OH291313 3.357 5.553 1.166 -0.2449 0.3179 0.1118 11580TIP3 H191314 3.434 5.497 1.166 -0.6114 -0.2133 -0.9361 11580TIP3 H291315 3.366 5.607 1.088 -1.6791 -0.8654 -0.9563 11581TIP3 OH291316 5.830 5.555 5.267 -0.3730 -0.0949 0.0988 11581TIP3 H191317 5.862 5.487 5.326 1.3953 0.7119 0.1302 11581TIP3 H291318 5.779 5.614 5.323 -0.3465 -0.3807 0.4262 11582TIP3 OH291319 5.988 5.231 9.695 -0.1216 -0.0452 -0.0081 11582TIP3 H191320 5.903 5.188 9.709 -0.8341 0.1415 -3.1373 11582TIP3 H291321 5.966 5.323 9.679 0.7644 0.1557 -0.1191 11583TIP3 OH291322 10.196 6.690 11.422 -0.5231 0.6388 -0.0736 11583TIP3 H191323 10.246 6.772 11.415 0.4483 0.1881 1.3579 11583TIP3 H291324 10.242 6.630 11.363 0.3265 0.3851 0.8260 11584TIP3 OH291325 6.195 3.742 9.201 -0.4311 -0.3195 -0.1476 11584TIP3 H191326 6.154 3.691 9.131 -1.6458 -0.2756 0.5128 11584TIP3 H291327 6.280 3.700 9.215 -0.0349 -0.1507 -1.8437 11585TIP3 OH291328 1.193 3.180 2.242 0.1158 -0.0179 0.3221 11585TIP3 H191329 1.125 3.125 2.202 1.4657 -0.4802 -1.4785 11585TIP3 H291330 1.234 3.225 2.168 2.1046 -0.1554 1.2821 11586TIP3 OH291331 11.209 6.978 11.188 -0.1968 -0.1811 -0.5196 11586TIP3 H191332 11.281 6.988 11.251 0.9795 0.7804 -1.9656 11586TIP3 H291333 11.205 7.062 11.143 -0.9089 -0.9050 -1.8423 11587TIP3 OH291334 4.333 3.418 10.987 0.2708 0.3793 -0.0669 11587TIP3 H191335 4.336 3.367 11.068 -1.6008 1.4502 0.7348 11587TIP3 H291336 4.412 3.391 10.939 -0.7990 -3.6572 0.0373 11588TIP3 OH291337 1.382 5.853 4.021 0.3969 -0.6534 0.4852 11588TIP3 H191338 1.464 5.804 4.019 0.2182 -0.9906 -2.0372 11588TIP3 H291339 1.397 5.927 3.961 0.5946 2.4536 3.9818 11589TIP3 OH291340 8.574 2.435 1.632 -0.0117 -0.2480 0.6178 11589TIP3 H191341 8.595 2.445 1.725 1.2821 -0.5878 0.3800 11589TIP3 H291342 8.506 2.368 1.630 -1.0737 0.7494 1.4013 11590TIP3 OH291343 9.471 8.680 12.259 0.2492 0.3909 -0.1170 11590TIP3 H191344 9.490 8.700 12.167 -0.0642 -0.6161 -0.4178 11590TIP3 H291345 9.397 8.619 12.255 1.1346 -0.7800 0.7443 11591TIP3 OH291346 0.787 8.790 11.216 -0.8176 -0.3871 0.4738 11591TIP3 H191347 0.882 8.801 11.211 -1.1480 2.5379 -2.0992 11591TIP3 H291348 0.768 8.721 11.153 -0.3766 -2.3870 2.3773 11592TIP3 OH291349 1.291 5.589 0.660 -0.5024 0.6733 -0.1546 11592TIP3 H191350 1.224 5.625 0.719 -0.8317 1.3857 -0.9401 11592TIP3 H291351 1.241 5.558 0.584 -0.0665 -0.0488 -0.1518 11593TIP3 OH291352 1.893 4.240 11.236 -0.1017 0.1884 -0.0215 11593TIP3 H191353 1.830 4.265 11.169 0.3540 -1.4023 -1.0815 11593TIP3 H291354 1.925 4.324 11.271 -0.5469 1.0508 -1.5970 11594TIP3 OH291355 3.778 1.464 10.940 -0.0721 -0.1011 -0.6399 11594TIP3 H191356 3.861 1.417 10.934 0.2033 0.4423 -1.3113 11594TIP3 H291357 3.804 1.555 10.955 -0.6267 -0.3594 2.3662 11595TIP3 OH291358 11.616 3.489 1.013 -0.2935 -0.1106 0.5044 11595TIP3 H191359 11.598 3.554 1.080 -1.0810 -0.3951 0.5801 11595TIP3 H291360 11.572 3.410 1.043 0.7460 -0.7193 0.4686 11596TIP3 OH291361 3.519 4.501 0.859 0.2322 -0.2994 0.6042 11596TIP3 H191362 3.607 4.464 0.848 0.6859 1.0011 -0.4823 11596TIP3 H291363 3.513 4.519 0.953 1.0917 -0.4840 0.7126 11597TIP3 OH291364 3.961 3.966 8.559 -0.4144 -0.2285 0.5375 11597TIP3 H191365 3.921 3.981 8.474 0.0489 -0.7412 0.2226 11597TIP3 H291366 3.940 4.044 8.610 -0.3590 0.2518 -0.1694 11598TIP3 OH291367 5.283 2.817 10.367 -0.3073 -0.3488 0.4465 11598TIP3 H191368 5.340 2.773 10.430 -1.3736 -0.4021 1.4078 11598TIP3 H291369 5.194 2.801 10.400 -0.7681 2.1540 0.6141 11599TIP3 OH291370 1.055 10.058 13.438 0.3603 -0.2834 -0.4919 11599TIP3 H191371 1.052 10.020 13.350 -1.8603 -0.8295 -0.2314 11599TIP3 H291372 0.966 10.088 13.454 1.0493 1.0848 1.0511 11600TIP3 OH291373 2.013 7.883 8.709 -0.3594 0.0289 -0.0272 11600TIP3 H191374 2.005 7.974 8.679 -1.0636 0.3095 0.9283 11600TIP3 H291375 1.945 7.836 8.661 0.0598 -0.0122 -0.5835 11601TIP3 OH291376 6.805 9.503 0.576 -0.3722 0.4395 0.0597 11601TIP3 H191377 6.899 9.507 0.562 -0.4206 0.5785 -0.2368 11601TIP3 H291378 6.793 9.521 0.669 -0.0580 -0.2876 0.2439 11602TIP3 OH291379 1.233 6.794 12.774 -0.1703 -0.4097 0.0484 11602TIP3 H191380 1.207 6.810 12.865 -0.7015 -1.1299 0.0303 11602TIP3 H291381 1.289 6.716 12.779 1.5758 0.7891 0.0159 11603TIP3 OH291382 6.544 4.147 2.224 0.2956 -0.4133 0.0540 11603TIP3 H191383 6.489 4.168 2.149 0.0964 -0.1402 0.2769 11603TIP3 H291384 6.530 4.219 2.286 -0.2929 -1.1331 0.7682 11604TIP3 OH291385 8.325 4.502 10.547 0.3091 -0.0667 0.2405 11604TIP3 H191386 8.316 4.587 10.504 -1.6402 -1.1905 -1.8497 11604TIP3 H291387 8.399 4.460 10.503 -0.6829 -0.5871 -1.0231 11605TIP3 OH291388 2.889 10.735 9.258 0.0230 -0.0286 -0.1101 11605TIP3 H191389 2.910 10.682 9.335 -1.1199 0.3700 0.5220 11605TIP3 H291390 2.793 10.731 9.253 -0.0913 1.8459 -0.1069 11606TIP3 OH291391 1.578 5.921 9.352 -0.6681 -0.8484 0.2361 11606TIP3 H191392 1.566 6.016 9.358 -0.1488 -0.8493 1.7568 11606TIP3 H291393 1.510 5.884 9.409 -0.0205 -1.3110 0.7315 11607TIP3 OH291394 3.344 10.403 1.650 0.7721 -0.4340 0.0072 11607TIP3 H191395 3.289 10.421 1.573 -3.3360 -1.7181 2.3517 11607TIP3 H291396 3.319 10.470 1.714 1.3093 -1.5759 1.4743 11608TIP3 OH291397 3.580 6.553 10.110 -0.6385 0.4353 0.2688 11608TIP3 H191398 3.662 6.509 10.084 -1.2825 -0.7058 0.1012 11608TIP3 H291399 3.577 6.631 10.055 0.6805 0.8813 0.7726 11609TIP3 OH291400 2.642 7.679 1.979 -0.1518 -0.2902 -0.0073 11609TIP3 H191401 2.677 7.756 1.936 -1.6698 1.1340 1.1847 11609TIP3 H291402 2.633 7.614 1.909 -0.8071 1.3146 -1.4695 11610TIP3 OH291403 6.257 9.779 0.429 -0.0259 -0.1317 0.5226 11610TIP3 H191404 6.193 9.780 0.500 -0.8785 2.3983 -0.1864 11610TIP3 H291405 6.314 9.704 0.449 -0.7981 -0.0710 3.3298 11611TIP3 OH291406 6.927 7.402 2.108 -0.3463 -0.3566 0.5730 11611TIP3 H191407 6.837 7.405 2.075 -0.4327 0.2574 0.8465 11611TIP3 H291408 6.921 7.434 2.198 0.4100 1.6802 -0.0422 11612TIP3 OH291409 3.241 9.262 1.404 -0.3614 -0.2505 -0.4621 11612TIP3 H191410 3.276 9.320 1.471 1.9178 -0.6196 -1.2488 11612TIP3 H291411 3.177 9.207 1.451 -1.0097 1.4421 0.7235 11613TIP3 OH291412 0.107 6.686 12.059 -0.0674 -0.5054 0.3415 11613TIP3 H191413 0.097 6.614 11.996 -1.0693 0.2963 -0.4585 11613TIP3 H291414 0.069 6.653 12.140 -0.8877 -0.7562 -0.1346 11614TIP3 OH291415 4.181 3.360 13.097 -0.9016 -0.7663 -0.1372 11614TIP3 H191416 4.227 3.276 13.101 0.7897 0.0660 -0.6878 11614TIP3 H291417 4.158 3.370 13.004 -1.8693 -0.9926 0.0698 11615TIP3 OH291418 10.902 6.274 13.172 0.0852 -0.1626 0.2485 11615TIP3 H191419 10.869 6.358 13.141 3.3082 1.2487 0.2896 11615TIP3 H291420 10.854 6.258 13.254 -1.6250 0.8274 -0.5083 11616TIP3 OH291421 8.146 4.706 11.795 -0.5751 1.0645 0.1774 11616TIP3 H191422 8.053 4.691 11.814 -0.3522 0.3863 0.7599 11616TIP3 H291423 8.192 4.643 11.850 0.3933 3.2118 1.9692 11617TIP3 OH291424 11.234 0.851 9.471 0.0076 0.5464 0.1379 11617TIP3 H191425 11.245 0.757 9.464 0.5537 0.7135 -2.1460 11617TIP3 H291426 11.166 0.863 9.538 -2.1597 -1.5960 -1.5132 11618TIP3 OH291427 1.568 7.468 0.105 -0.0199 0.1573 0.1285 11618TIP3 H191428 1.650 7.492 0.061 0.3722 0.1875 0.8639 11618TIP3 H291429 1.590 7.468 0.198 -0.6939 -0.4817 0.2922 11619TIP3 OH291430 11.224 10.706 13.448 -0.0909 -0.2126 0.4075 11619TIP3 H191431 11.306 10.688 13.401 0.7496 2.9499 0.4870 11619TIP3 H291432 11.241 10.673 13.537 -0.0079 -2.1027 -0.2578 11620TIP3 OH291433 4.061 8.317 1.601 0.2200 -0.0731 0.0583 11620TIP3 H191434 4.032 8.237 1.557 -1.2739 0.8542 -0.7283 11620TIP3 H291435 4.116 8.286 1.672 -0.7201 -1.8369 0.0851 11621TIP3 OH291436 0.227 2.133 0.906 -0.5567 -0.0339 -0.1333 11621TIP3 H191437 0.212 2.044 0.876 -0.8831 0.3808 -1.2686 11621TIP3 H291438 0.170 2.187 0.850 -3.0444 0.6315 2.7482 11622TIP3 OH291439 4.161 3.838 13.245 0.4868 0.0937 0.3974 11622TIP3 H191440 4.075 3.879 13.253 0.3907 0.0595 -0.3451 11622TIP3 H291441 4.147 3.766 13.182 1.2224 0.5918 -0.3568 11623TIP3 OH291442 8.176 1.540 2.245 0.0386 0.2895 -0.3012 11623TIP3 H191443 8.207 1.450 2.249 -1.1036 -0.0809 0.4895 11623TIP3 H291444 8.127 1.545 2.163 0.4081 0.3065 -0.5258 11624TIP3 OH291445 0.456 11.060 13.337 0.3498 -0.3753 0.0397 11624TIP3 H191446 0.489 11.102 13.258 -0.8811 1.3107 0.3544 11624TIP3 H291447 0.514 11.092 13.407 2.3872 -3.0513 -0.2958 11625TIP3 OH291448 4.803 3.498 10.659 -0.2680 -0.0007 0.0427 11625TIP3 H191449 4.843 3.579 10.692 -0.0031 0.2883 -0.9512 11625TIP3 H291450 4.772 3.521 10.571 -0.2256 -0.9722 -0.2370 11626TIP3 OH291451 1.422 4.566 9.418 0.1370 0.7705 0.0087 11626TIP3 H191452 1.469 4.643 9.447 -0.6765 1.1581 0.3239 11626TIP3 H291453 1.384 4.528 9.497 1.4444 -0.6094 0.0280 11627TIP3 OH291454 2.018 5.402 9.506 0.5229 -0.3666 -0.4312 11627TIP3 H191455 1.995 5.370 9.593 0.9704 1.3163 0.3569 11627TIP3 H291456 1.946 5.461 9.483 0.7986 -0.1902 -0.8502 11628TIP3 OH291457 4.323 9.971 3.498 -0.3571 0.6713 -0.0650 11628TIP3 H191458 4.261 9.970 3.426 -0.7092 0.9014 0.2295 11628TIP3 H291459 4.300 10.050 3.548 0.6601 1.1907 -0.3818 11629TIP3 OH291460 4.987 2.610 8.582 0.2511 -0.0408 0.4953 11629TIP3 H191461 4.951 2.614 8.671 -1.9607 -0.4133 -0.3311 11629TIP3 H291462 4.972 2.520 8.554 -0.3498 0.4232 -0.7422 11630TIP3 OH291463 6.129 10.337 0.720 -0.3139 -0.3612 0.2373 11630TIP3 H191464 6.173 10.332 0.635 -1.3540 -0.3324 -0.3132 11630TIP3 H291465 6.153 10.423 0.755 0.0738 -0.3544 -0.0417 11631TIP3 OH291466 0.156 8.691 1.250 0.1075 0.9123 -0.1510 11631TIP3 H191467 0.207 8.620 1.288 -0.2584 0.8118 0.1578 11631TIP3 H291468 0.134 8.747 1.325 -0.0954 1.0418 -0.3064 11632TIP3 OH291469 2.867 6.870 13.304 -0.4798 -0.3164 -0.3203 11632TIP3 H191470 2.865 6.962 13.278 -0.7945 0.1325 1.2442 11632TIP3 H291471 2.817 6.866 13.386 0.5189 -1.6755 0.2605 11633TIP3 OH291472 2.562 5.572 8.981 0.1005 -0.4329 0.1359 11633TIP3 H191473 2.580 5.629 9.057 0.4195 1.3435 -1.2099 11633TIP3 H291474 2.646 5.530 8.963 -0.0324 -1.0442 0.8876 11634TIP3 OH291475 6.170 9.235 12.283 -0.1236 0.4179 0.0315 11634TIP3 H191476 6.153 9.323 12.317 -0.9950 -0.0279 0.7863 11634TIP3 H291477 6.094 9.215 12.229 0.1738 0.2096 -0.3134 11635TIP3 OH291478 4.546 2.808 8.590 -0.0712 0.2541 0.0054 11635TIP3 H191479 4.602 2.834 8.663 0.4097 0.2172 -0.3524 11635TIP3 H291480 4.518 2.890 8.550 -0.2403 0.2710 0.1562 11636TIP3 OH291481 4.823 9.523 3.310 0.3548 -0.1550 0.4079 11636TIP3 H191482 4.860 9.563 3.231 -0.9393 0.9634 0.3354 11636TIP3 H291483 4.850 9.581 3.381 1.2622 -0.9954 0.7705 11637TIP3 OH291484 2.929 5.311 2.037 0.3114 0.0524 0.2199 11637TIP3 H191485 2.916 5.251 1.963 1.9295 0.1308 -0.1664 11637TIP3 H291486 2.938 5.253 2.113 -0.6379 -0.0618 0.2548 11638TIP3 OH291487 0.886 2.918 1.710 -0.4316 -0.4832 0.0856 11638TIP3 H191488 0.812 2.976 1.729 -0.9135 -0.8559 -0.6042 11638TIP3 H291489 0.962 2.963 1.748 -1.1405 -0.6000 1.7487 11639TIP3 OH291490 3.134 4.151 11.801 0.1903 -0.0492 -0.3988 11639TIP3 H191491 3.085 4.227 11.771 -0.3615 -0.4640 -0.5638 11639TIP3 H291492 3.068 4.090 11.832 0.6950 -0.0669 0.6782 11640TIP3 OH291493 8.157 10.876 3.708 0.4163 0.1209 0.7468 11640TIP3 H191494 8.215 10.951 3.692 0.6403 -0.2660 -0.4105 11640TIP3 H291495 8.101 10.873 3.630 1.9694 -2.2758 -0.4198 11641TIP3 OH291496 6.516 0.806 2.895 0.3757 0.0996 0.4481 11641TIP3 H191497 6.588 0.745 2.883 0.9658 1.0807 -1.4289 11641TIP3 H291498 6.533 0.876 2.832 -1.9969 0.5768 0.2418 11642TIP3 OH291499 0.429 10.495 3.513 -0.1815 -0.7990 -0.1557 11642TIP3 H191500 0.366 10.455 3.574 -0.3289 -1.1860 -0.5566 11642TIP3 H291501 0.502 10.434 3.510 0.2656 -0.2950 0.3933 11643TIP3 OH291502 6.630 5.674 2.394 -0.4561 -1.1547 0.2285 11643TIP3 H191503 6.614 5.603 2.332 0.7169 0.3613 -1.9710 11643TIP3 H291504 6.721 5.700 2.378 -0.5094 0.1008 1.7532 11644TIP3 OH291505 6.505 0.936 13.091 0.0334 -0.1569 -0.2372 11644TIP3 H191506 6.423 0.902 13.056 -1.4647 -0.4306 3.1637 11644TIP3 H291507 6.536 0.869 13.151 2.5685 0.1747 -1.0360 11645TIP3 OH291508 11.127 1.892 3.333 0.1107 0.2700 -0.2332 11645TIP3 H191509 11.147 1.799 3.337 2.5272 0.7469 0.9691 11645TIP3 H291510 11.068 1.908 3.406 0.1189 -0.2212 -0.1172 11646TIP3 OH291511 1.207 10.803 13.189 0.1777 0.5734 -0.4705 11646TIP3 H191512 1.238 10.743 13.258 0.3839 -0.0982 -1.1242 11646TIP3 H291513 1.202 10.748 13.110 -0.3679 1.2488 -0.9205 11647TIP3 OH291514 1.550 3.456 9.592 -0.9195 -0.1492 0.2966 11647TIP3 H191515 1.513 3.509 9.663 -1.8724 1.1757 -1.1417 11647TIP3 H291516 1.503 3.485 9.514 -0.3886 -2.0726 -0.7836 11648TIP3 OH291517 4.169 7.229 1.376 0.2833 -0.2107 -0.0810 11648TIP3 H191518 4.098 7.179 1.417 -0.8856 0.1361 -1.6214 11648TIP3 H291519 4.215 7.164 1.322 1.0568 -0.3919 0.7639 11649TIP3 OH291520 4.482 9.508 10.708 -0.3214 -0.1155 0.5340 11649TIP3 H191521 4.430 9.428 10.703 0.4398 -0.6641 1.0648 11649TIP3 H291522 4.549 9.498 10.640 -0.1666 0.0229 0.6641 11650TIP3 OH291523 9.275 1.165 11.651 0.4484 0.7264 -0.0184 11650TIP3 H191524 9.219 1.103 11.699 0.4461 1.1875 0.5839 11650TIP3 H291525 9.276 1.131 11.562 0.2692 -0.0251 0.2542 11651TIP3 OH291526 4.960 1.906 13.056 0.9439 0.0464 -0.2342 11651TIP3 H191527 4.983 1.815 13.076 1.0980 -0.0588 -0.8648 11651TIP3 H291528 5.020 1.931 12.985 1.0860 0.7264 0.1107 11652TIP3 OH291529 5.629 11.044 12.594 -0.1948 0.2671 0.6504 11652TIP3 H191530 5.651 11.075 12.682 0.3878 1.0790 0.2307 11652TIP3 H291531 5.610 10.951 12.606 2.4758 -0.2695 1.2330 11653TIP3 OH291532 8.647 6.093 12.087 -0.1455 0.0755 0.3064 11653TIP3 H191533 8.742 6.107 12.086 0.3709 -2.7301 -0.3611 11653TIP3 H291534 8.617 6.135 12.168 1.3686 2.3817 -0.2528 11654TIP3 OH291535 11.148 0.304 10.457 -0.0685 0.8618 -0.1179 11654TIP3 H191536 11.106 0.390 10.452 1.0579 1.3872 -1.0790 11654TIP3 H291537 11.238 0.323 10.485 -0.1591 -0.1311 0.8891 11655TIP3 OH291538 11.396 10.498 0.788 -0.1055 0.2207 1.0125 11655TIP3 H191539 11.404 10.403 0.774 -0.9371 -0.0370 2.1744 11655TIP3 H291540 11.481 10.523 0.825 0.5292 0.1519 -0.3335 11656TIP3 OH291541 11.332 5.836 11.625 -0.3319 -0.7921 -0.6643 11656TIP3 H191542 11.253 5.876 11.589 -0.9208 -1.1329 0.2175 11656TIP3 H291543 11.302 5.754 11.665 0.1154 -0.0166 1.3765 11657TIP3 OH291544 7.531 1.167 9.777 0.7616 -0.3147 0.3141 11657TIP3 H191545 7.503 1.238 9.834 -0.5881 0.0048 -0.6857 11657TIP3 H291546 7.617 1.195 9.745 -0.0505 1.2858 -0.6464 11658TIP3 OH291547 10.204 9.448 10.155 -0.5411 -0.6625 0.0398 11658TIP3 H191548 10.223 9.516 10.219 2.1981 -1.3579 0.1203 11658TIP3 H291549 10.113 9.463 10.129 -0.6938 1.6483 1.6301 11659TIP3 OH291550 10.238 4.520 13.126 -0.2532 -0.2327 -0.6752 11659TIP3 H191551 10.267 4.589 13.185 0.1560 0.0892 -1.2362 11659TIP3 H291552 10.150 4.545 13.100 -1.0733 -1.2032 1.0249 11660TIP3 OH291553 9.527 1.711 9.849 0.6014 -0.2304 -0.0846 11660TIP3 H191554 9.489 1.631 9.812 0.6076 0.0732 -0.7569 11660TIP3 H291555 9.549 1.688 9.939 -0.3226 -0.6893 0.0311 11661TIP3 OH291556 9.533 1.882 10.681 -0.3471 0.0693 -0.2364 11661TIP3 H191557 9.454 1.869 10.734 -1.5775 0.0353 -1.9943 11661TIP3 H291558 9.597 1.821 10.718 -1.7046 -1.1761 0.1396 11662TIP3 OH291559 2.084 5.507 9.175 -0.8040 0.0458 0.1391 11662TIP3 H191560 2.109 5.419 9.204 -0.2268 0.9609 2.5906 11662TIP3 H291561 2.136 5.521 9.096 1.4769 -0.6719 1.4216 11663TIP3 OH291562 8.503 0.172 13.231 -0.2291 0.1732 -0.0920 11663TIP3 H191563 8.561 0.235 13.272 -1.4333 -0.2042 2.3825 11663TIP3 H291564 8.446 0.142 13.302 -1.2365 -1.9501 -1.6776 11664TIP3 OH291565 3.157 4.761 2.965 0.0783 -0.7150 0.7607 11664TIP3 H191566 3.135 4.791 2.877 -0.3997 -2.8624 0.0909 11664TIP3 H291567 3.121 4.828 3.023 0.4707 0.7776 -0.6557 11665TIP3 OH291568 2.959 2.481 0.684 -0.3756 0.2651 0.4376 11665TIP3 H191569 3.003 2.508 0.604 0.0778 0.4373 0.7361 11665TIP3 H291570 2.912 2.559 0.714 -0.5303 0.2059 0.3495 11666TIP3 OH291571 0.680 11.398 2.385 0.2065 -0.1633 -0.1913 11666TIP3 H191572 0.752 11.336 2.394 1.8436 1.6107 -0.3986 11666TIP3 H291573 0.642 11.404 2.473 0.7403 -0.6304 0.0746 11667TIP3 OH291574 2.374 8.262 10.343 -0.2008 -0.5865 0.1408 11667TIP3 H191575 2.296 8.208 10.329 1.3698 -2.7235 -0.7328 11667TIP3 H291576 2.411 8.230 10.425 -0.4506 0.7735 0.8237 11668TIP3 OH291577 1.289 8.112 10.500 0.0353 -0.1394 -0.4970 11668TIP3 H191578 1.233 8.044 10.464 -0.4561 0.5144 -0.9962 11668TIP3 H291579 1.368 8.110 10.446 -0.2151 0.0666 -0.8710 11669TIP3 OH291580 4.617 1.526 1.426 0.2876 -0.6188 0.3921 11669TIP3 H191581 4.555 1.536 1.354 -1.0370 0.1219 1.5624 11669TIP3 H291582 4.667 1.608 1.426 -0.8687 0.1338 1.2909 11670TIP3 OH291583 7.093 3.076 12.857 0.2902 0.3180 0.5594 11670TIP3 H191584 7.028 3.071 12.786 1.6458 -2.2979 -0.6325 11670TIP3 H291585 7.052 3.029 12.930 -0.4150 1.5196 0.9646 11671TIP3 OH291586 2.160 0.759 11.144 -0.0312 0.2761 -0.4936 11671TIP3 H191587 2.158 0.829 11.209 -0.8856 0.8280 -1.0974 11671TIP3 H291588 2.157 0.804 11.060 -0.9299 -0.4842 -0.8883 11672TIP3 OH291589 1.826 10.364 12.104 0.6499 -0.3170 -0.7860 11672TIP3 H191590 1.906 10.368 12.156 0.5238 -0.2424 -0.5940 11672TIP3 H291591 1.824 10.447 12.056 0.1049 0.2072 0.0917 11673TIP3 OH291592 3.523 3.866 11.834 -0.6379 0.3512 -0.2270 11673TIP3 H191593 3.559 3.929 11.772 1.2227 0.0970 0.5334 11673TIP3 H291594 3.452 3.913 11.878 0.4126 1.7785 0.0028 11674TIP3 OH291595 0.230 9.352 10.281 0.6022 0.0552 -0.0166 11674TIP3 H191596 0.171 9.278 10.267 0.0775 0.2942 0.8157 11674TIP3 H291597 0.317 9.318 10.263 0.6176 -1.4206 2.4399 11675TIP3 OH291598 2.292 8.976 10.448 -0.3495 0.1870 -0.2419 11675TIP3 H191599 2.341 8.901 10.483 0.6253 1.2105 0.6801 11675TIP3 H291600 2.200 8.952 10.458 -0.1496 0.2873 2.8884 11676TIP3 OH291601 1.839 0.325 13.488 0.0590 -0.3797 0.1130 11676TIP3 H191602 1.747 0.348 13.474 -0.1975 -0.5267 1.4208 11676TIP3 H291603 1.839 0.277 13.571 1.3232 -0.3521 0.1428 11677TIP3 OH291604 11.547 0.978 10.655 -0.2761 0.3850 -0.0144 11677TIP3 H191605 11.483 0.963 10.586 -0.6872 3.2834 -0.3958 11677TIP3 H291606 11.632 0.971 10.612 -0.5197 1.7758 -0.7672 11678TIP3 OH291607 7.587 2.990 0.403 0.2943 0.0670 0.0739 11678TIP3 H191608 7.680 3.006 0.384 1.1237 -0.6509 3.0123 11678TIP3 H291609 7.586 2.903 0.444 -2.0155 -0.8417 -1.6360 11679TIP3 OH291610 8.346 3.358 2.129 -0.2327 0.2655 0.2620 11679TIP3 H191611 8.410 3.411 2.081 0.0046 -0.2699 -0.0207 11679TIP3 H291612 8.332 3.405 2.211 -0.1822 0.8717 -0.0709 11680TIP3 OH291613 2.685 11.261 1.631 -0.1226 0.9471 0.4265 11680TIP3 H191614 2.647 11.348 1.626 -0.3744 0.7770 -2.5352 11680TIP3 H291615 2.615 11.206 1.668 -0.2843 1.8007 1.4313 11681TIP3 OH291616 5.632 10.973 10.459 0.1670 -0.2952 0.1967 11681TIP3 H191617 5.622 10.938 10.370 -0.5753 -0.4856 0.3509 11681TIP3 H291618 5.672 11.059 10.446 0.7768 -0.6382 -0.2703 11682TIP3 OH291619 0.968 7.220 2.015 -0.5258 -0.0392 0.2190 11682TIP3 H191620 0.947 7.185 1.928 2.5589 0.2447 -0.7862 11682TIP3 H291621 0.906 7.178 2.074 -3.5514 0.7011 -2.2161 11683TIP3 OH291622 6.932 3.227 2.079 0.1618 0.1904 -0.6698 11683TIP3 H191623 6.849 3.233 2.126 0.9328 -2.5786 1.2840 11683TIP3 H291624 6.953 3.318 2.055 -2.3399 1.2091 0.6730 11684TIP3 OH291625 1.476 6.612 10.083 0.1376 -0.4313 0.1460 11684TIP3 H191626 1.427 6.603 10.165 -0.4195 -1.3047 -0.2633 11684TIP3 H291627 1.426 6.560 10.020 0.7797 -0.0980 -0.6505 11685TIP3 OH291628 0.929 0.515 3.814 0.9822 -0.0216 0.1768 11685TIP3 H191629 0.930 0.420 3.825 1.4100 -0.1931 -1.1554 11685TIP3 H291630 1.021 0.538 3.804 0.8455 0.4718 0.0477 11686TIP3 OH291631 10.880 11.348 10.656 0.0950 -0.9214 0.5436 11686TIP3 H191632 10.907 11.432 10.693 0.6640 -1.0019 0.3231 11686TIP3 H291633 10.792 11.333 10.692 -0.2228 0.0019 0.1776 11687TIP3 OH291634 4.339 5.833 12.140 0.0809 0.2136 0.0131 11687TIP3 H191635 4.251 5.865 12.120 0.0376 0.7596 1.0019 11687TIP3 H291636 4.361 5.875 12.224 1.3129 0.1548 -0.2646 11688TIP3 OH291637 7.431 3.503 8.841 0.0024 0.1440 -0.1573 11688TIP3 H191638 7.485 3.565 8.891 1.7002 -0.6656 -0.9094 11688TIP3 H291639 7.440 3.532 8.750 1.5510 -1.6508 -0.6430 11689TIP3 OH291640 11.043 5.327 9.660 0.2834 0.3271 0.7355 11689TIP3 H191641 11.059 5.261 9.592 -0.4378 0.6709 0.2221 11689TIP3 H291642 11.088 5.405 9.629 -0.4771 0.6391 0.3765 11690TIP3 OH291643 8.372 3.545 3.619 0.6134 -0.5780 0.2958 11690TIP3 H191644 8.285 3.505 3.625 -0.2694 1.0621 -0.8263 11690TIP3 H291645 8.361 3.632 3.658 0.9720 0.7509 -2.3608 11691TIP3 OH291646 2.799 7.001 9.971 0.1087 0.1517 -0.8943 11691TIP3 H191647 2.839 6.917 9.950 2.0341 0.4321 1.3020 11691TIP3 H291648 2.824 7.018 10.062 -0.7400 2.8092 -1.0650 11692TIP3 OH291649 1.327 6.593 10.343 0.3485 -0.6792 0.4317 11692TIP3 H191650 1.240 6.576 10.307 -0.5864 0.3622 2.1198 11692TIP3 H291651 1.331 6.688 10.354 1.9415 -0.6503 -0.1651 11693TIP3 OH291652 7.376 7.709 11.247 0.3091 0.2476 0.6001 11693TIP3 H191653 7.321 7.741 11.175 -1.1341 1.1863 2.0646 11693TIP3 H291654 7.454 7.764 11.244 -0.5971 1.5839 0.9192 11694TIP3 OH291655 6.899 9.265 13.132 -0.2609 0.2307 0.0464 11694TIP3 H191656 6.808 9.254 13.103 -0.1616 -2.6391 0.5825 11694TIP3 H291657 6.901 9.228 13.220 1.3730 0.5912 0.1982 11695TIP3 OH291658 8.055 11.538 9.768 0.5366 0.3228 0.5089 11695TIP3 H191659 8.055 11.582 9.854 -0.9093 2.8484 -0.6737 11695TIP3 H291660 8.134 11.570 9.725 0.5120 0.1990 0.3703 11696TIP3 OH291661 1.333 9.382 12.887 -0.9760 -0.0475 0.1152 11696TIP3 H191662 1.264 9.431 12.842 -3.1775 -2.0768 1.0446 11696TIP3 H291663 1.345 9.304 12.833 -1.6613 -1.1618 1.4956 11697TIP3 OH291664 6.864 2.915 11.939 -0.4588 0.2531 -0.0118 11697TIP3 H191665 6.784 2.879 11.901 -0.8528 -1.4042 2.1934 11697TIP3 H291666 6.835 2.993 11.987 -0.1904 1.4759 -1.7394 11698TIP3 OH291667 10.961 1.027 0.264 0.0784 0.2173 0.4790 11698TIP3 H191668 10.897 1.099 0.256 0.0837 0.3262 1.3275 11698TIP3 H291669 10.934 0.964 0.197 0.0643 1.0023 -0.2703 11699TIP3 OH291670 4.385 6.673 0.833 0.1498 -0.2171 -0.3211 11699TIP3 H191671 4.308 6.657 0.778 1.3971 0.0848 -2.2182 11699TIP3 H291672 4.370 6.617 0.910 -0.5415 -2.5503 -2.0236 11700TIP3 OH291673 0.593 5.570 2.500 0.6528 0.2399 0.0879 11700TIP3 H191674 0.575 5.642 2.561 0.8389 0.4391 -0.0936 11700TIP3 H291675 0.579 5.491 2.553 0.5823 0.4093 0.3261 11701TIP3 OH291676 10.328 2.756 2.875 -0.6762 0.5648 -0.3039 11701TIP3 H191677 10.335 2.791 2.787 0.4722 0.8701 -0.1096 11701TIP3 H291678 10.274 2.678 2.866 -1.5319 1.2306 -1.0781 11702TIP3 OH291679 4.378 4.601 1.666 -0.8408 0.0739 0.0434 11702TIP3 H191680 4.408 4.559 1.585 0.2967 1.9787 -0.5723 11702TIP3 H291681 4.431 4.560 1.734 0.0582 0.2832 -0.5126 11703TIP3 OH291682 1.665 3.736 0.235 -0.3767 -0.0397 0.4117 11703TIP3 H191683 1.618 3.673 0.289 1.1980 -2.0219 -0.3806 11703TIP3 H291684 1.681 3.690 0.153 -0.1954 1.8606 -0.6804 11704TIP3 OH291685 3.869 8.487 11.862 0.0872 -0.2078 0.1709 11704TIP3 H191686 3.848 8.419 11.926 -0.4359 0.3734 0.6409 11704TIP3 H291687 3.795 8.487 11.802 0.2104 -0.2387 0.0208 11705TIP3 OH291688 2.727 10.162 11.917 -0.2877 0.4607 0.5018 11705TIP3 H191689 2.702 10.173 11.825 -1.4242 -0.1622 0.7272 11705TIP3 H291690 2.658 10.205 11.967 0.3945 0.9173 1.0795 11706TIP3 OH291691 3.709 4.708 12.611 -0.1683 -0.1734 0.0830 11706TIP3 H191692 3.778 4.710 12.678 -0.0785 0.3009 -0.0234 11706TIP3 H291693 3.628 4.711 12.662 -0.1234 -0.9357 0.2189 11707TIP3 OH291694 0.934 4.083 10.347 0.1443 0.1701 0.4987 11707TIP3 H191695 0.867 4.142 10.313 -1.1751 -0.7603 1.3877 11707TIP3 H291696 0.997 4.141 10.390 -2.2750 0.9055 3.3498 11708TIP3 OH291697 7.799 3.958 9.271 -0.3794 0.0461 -0.2065 11708TIP3 H191698 7.750 3.904 9.209 -0.1025 -1.2622 0.6809 11708TIP3 H291699 7.752 4.041 9.272 -2.6932 -1.1948 0.7074 11709TIP3 OH291700 3.890 11.094 12.900 0.1567 -0.4352 -0.4253 11709TIP3 H191701 3.935 11.113 12.982 1.6305 0.4612 -1.3872 11709TIP3 H291702 3.798 11.086 12.924 0.7485 -1.8986 1.5601 11710TIP3 OH291703 5.308 4.648 0.553 -0.4626 -0.8556 -0.6229 11710TIP3 H191704 5.345 4.705 0.619 -0.0417 -1.4606 -0.3287 11710TIP3 H291705 5.340 4.683 0.470 -0.6555 -0.3449 -0.4860 11711TIP3 OH291706 9.523 1.556 2.948 0.0221 -0.5902 0.5369 11711TIP3 H191707 9.618 1.567 2.936 0.0666 -1.7531 -0.4119 11711TIP3 H291708 9.504 1.599 3.031 1.1496 0.8474 0.1039 11712TIP3 OH291709 8.266 2.192 9.752 0.5000 -0.3876 -0.2248 11712TIP3 H191710 8.292 2.237 9.833 -0.5722 -1.5308 0.7925 11712TIP3 H291711 8.238 2.262 9.694 0.3169 0.3786 0.7605 11713TIP3 OH291712 5.500 8.028 10.123 0.1696 0.2879 0.2136 11713TIP3 H191713 5.471 7.991 10.040 -0.6699 0.7203 0.3089 11713TIP3 H291714 5.588 8.062 10.105 0.3088 -0.3295 -0.2834 11714TIP3 OH291715 3.272 2.905 0.770 -0.0175 -0.0306 -0.8101 11714TIP3 H191716 3.250 2.841 0.838 -1.1392 1.1447 -0.0257 11714TIP3 H291717 3.228 2.872 0.692 0.4938 -0.8928 -0.7506 11715TIP3 OH291718 6.933 1.589 4.086 0.3952 -0.6599 -0.6199 11715TIP3 H191719 6.989 1.537 4.029 -0.2668 -3.3901 1.0170 11715TIP3 H291720 6.980 1.593 4.170 0.9033 2.4291 -0.9096 11716TIP3 OH291721 11.288 11.457 12.977 0.2526 0.1284 -0.1155 11716TIP3 H191722 11.259 11.547 12.995 -1.1515 -0.5409 1.0944 11716TIP3 H291723 11.208 11.405 12.977 1.1706 -1.3536 0.6181 11717TIP3 OH291724 5.716 10.887 10.717 -0.2982 -0.3080 -0.1237 11717TIP3 H191725 5.667 10.901 10.635 0.3363 2.5657 -0.1133 11717TIP3 H291726 5.744 10.796 10.712 -1.5396 -0.6546 -2.4120 11718TIP3 OH291727 7.380 5.722 3.755 -0.0767 -0.0849 -0.6590 11718TIP3 H191728 7.323 5.785 3.798 -0.6900 -1.1249 0.1016 11718TIP3 H291729 7.435 5.687 3.825 -0.8841 -1.5834 -0.7211 11719TIP3 OH291730 10.958 3.325 10.282 0.1964 0.2788 0.3936 11719TIP3 H191731 10.950 3.235 10.313 2.1690 0.1009 0.4742 11719TIP3 H291732 10.926 3.321 10.191 -1.5827 -0.0573 0.9964 11720TIP3 OH291733 5.713 8.850 12.050 0.5080 0.0227 0.6121 11720TIP3 H191734 5.669 8.765 12.039 1.4675 -0.8572 2.8430 11720TIP3 H291735 5.673 8.887 12.128 0.2027 1.6110 -0.2674 11721TIP3 OH291736 8.148 8.614 13.104 0.5806 0.3554 -0.4148 11721TIP3 H191737 8.177 8.705 13.094 3.7246 -0.3135 1.3289 11721TIP3 H291738 8.152 8.578 13.016 -1.6256 2.0416 -1.3109 11722TIP3 OH291739 3.272 2.258 1.026 -0.1809 -0.1052 0.0740 11722TIP3 H191740 3.262 2.169 0.990 1.5743 -0.9286 1.4282 11722TIP3 H291741 3.188 2.278 1.065 -1.4356 -0.0882 -2.4543 11723TIP3 OH291742 7.535 11.373 12.473 0.3670 -0.1530 0.5632 11723TIP3 H191743 7.483 11.425 12.411 2.3877 -0.3850 -1.4659 11723TIP3 H291744 7.547 11.289 12.429 1.4584 -0.5023 1.4889 11724TIP3 OH291745 8.848 7.625 11.526 0.0846 0.3333 0.4298 11724TIP3 H191746 8.889 7.661 11.604 0.2607 -3.5697 2.3843 11724TIP3 H291747 8.755 7.619 11.547 0.1831 -1.0987 0.5623 11725TIP3 OH291748 4.292 3.027 1.100 0.0062 -0.1349 0.4210 11725TIP3 H191749 4.297 3.016 1.005 -0.2553 1.0541 0.2429 11725TIP3 H291750 4.227 2.963 1.129 -0.5706 0.0891 -0.3375 11726TIP3 OH291751 10.399 8.089 0.974 0.5348 -0.2404 -0.4657 11726TIP3 H191752 10.411 8.128 1.061 3.7908 -1.3496 -0.2730 11726TIP3 H291753 10.350 8.155 0.925 -1.6820 0.2879 2.2167 11727TIP3 OH291754 4.089 7.299 0.089 -0.2891 0.1724 0.1200 11727TIP3 H191755 4.008 7.258 0.118 -0.6208 0.5990 -0.2017 11727TIP3 H291756 4.107 7.259 0.004 -0.6648 0.7652 -0.2382 11728TIP3 OH291757 6.815 6.370 9.421 0.0418 -0.5107 0.0124 11728TIP3 H191758 6.824 6.275 9.425 1.3271 -0.3958 0.5496 11728TIP3 H291759 6.847 6.394 9.334 -0.8542 -0.6145 -0.3503 11729TIP3 OH291760 4.751 7.834 13.491 0.0700 0.5453 0.8323 11729TIP3 H191761 4.656 7.831 13.487 0.0730 1.0262 -1.9617 11729TIP3 H291762 4.779 7.744 13.473 0.1040 0.7389 -0.1594 11730TIP3 OH291763 0.259 4.231 10.299 0.4041 -0.0422 0.1835 11730TIP3 H191764 0.170 4.227 10.263 -0.2440 -3.7425 1.7417 11730TIP3 H291765 0.252 4.291 10.374 0.5010 3.4043 -2.3477 11731TIP3 OH291766 3.313 4.235 10.953 -0.5818 0.1433 -0.8093 11731TIP3 H191767 3.271 4.161 10.997 -0.6877 0.3056 -0.6333 11731TIP3 H291768 3.240 4.285 10.915 -0.5193 0.2102 -0.8416 11732TIP3 OH291769 3.108 9.605 2.897 -0.2535 1.0305 -0.0207 11732TIP3 H191770 3.137 9.576 2.983 1.7522 -0.8977 -1.2404 11732TIP3 H291771 3.177 9.663 2.866 0.5219 -0.5646 -1.4302 11733TIP3 OH291772 10.289 3.712 13.531 0.2983 -0.3170 0.7978 11733TIP3 H191773 10.242 3.691 13.450 -0.4801 -1.6192 1.5559 11733TIP3 H291774 10.374 3.669 13.521 0.7946 0.7653 0.0785 11734TIP3 OH291775 0.955 6.039 1.145 -0.1127 0.0621 -0.2450 11734TIP3 H191776 0.900 6.035 1.224 1.3269 -0.2764 0.7679 11734TIP3 H291777 0.982 6.131 1.140 0.5967 -0.1112 0.2400 11735TIP3 OH291778 11.253 9.645 3.122 0.4215 -0.2472 0.8342 11735TIP3 H191779 11.220 9.666 3.210 0.4248 -0.1339 0.8085 11735TIP3 H291780 11.174 9.627 3.071 0.3278 0.9197 0.5371 11736TIP3 OH291781 8.655 0.906 12.012 0.5503 -0.1058 -0.1544 11736TIP3 H191782 8.721 0.855 12.060 1.3112 1.2677 0.2884 11736TIP3 H291783 8.636 0.852 11.935 0.0805 -1.8589 1.1101 11737TIP3 OH291784 4.782 1.938 2.911 0.1885 0.3771 0.3628 11737TIP3 H191785 4.696 1.905 2.937 -0.4417 1.9889 0.4134 11737TIP3 H291786 4.775 1.949 2.816 0.8259 -0.7846 0.1575 11738TIP3 OH291787 11.278 5.182 3.282 0.3069 0.0072 0.3097 11738TIP3 H191788 11.319 5.236 3.215 -0.4056 0.0676 -0.0898 11738TIP3 H291789 11.289 5.231 3.363 -0.7720 1.0109 -0.1287 11739TIP3 OH291790 3.332 7.488 9.389 -0.2328 0.7275 -0.2207 11739TIP3 H191791 3.260 7.437 9.350 0.0465 -0.2577 0.5057 11739TIP3 H291792 3.357 7.438 9.467 2.0315 0.4290 -1.0815 11740TIP3 OH291793 3.554 1.105 8.885 0.5684 -0.0989 0.1456 11740TIP3 H191794 3.483 1.047 8.859 0.5610 -0.0904 0.1467 11740TIP3 H291795 3.586 1.143 8.803 -0.0092 0.5687 0.2172 11741TIP3 OH291796 3.212 6.095 0.210 -0.0970 -0.3657 0.0410 11741TIP3 H191797 3.206 6.061 0.299 0.4531 0.4932 0.4263 11741TIP3 H291798 3.259 6.179 0.220 -0.8040 0.1662 -0.9370 11742TIP3 OH291799 11.377 7.359 10.727 0.1711 0.2788 0.0144 11742TIP3 H191800 11.288 7.323 10.721 0.1683 0.3475 -0.4447 11742TIP3 H291801 11.368 7.435 10.785 0.1400 -0.3381 0.8190 11743TIP3 OH291802 0.700 5.246 9.556 -0.5612 -0.3801 0.3929 11743TIP3 H191803 0.731 5.222 9.643 -2.1195 -0.5387 0.9504 11743TIP3 H291804 0.606 5.225 9.558 -1.2986 2.4023 -0.2844 11744TIP3 OH291805 1.132 2.877 2.900 -0.2287 -0.0934 0.0220 11744TIP3 H191806 1.130 2.941 2.829 0.1008 -0.1392 -0.0302 11744TIP3 H291807 1.057 2.821 2.884 0.8980 -1.2792 -1.3861 11745TIP3 OH291808 10.210 0.846 10.766 0.0079 -0.0543 0.4899 11745TIP3 H191809 10.172 0.922 10.810 0.7628 0.8173 -0.3193 11745TIP3 H291810 10.139 0.809 10.714 -0.3501 0.1077 0.8585 11746TIP3 OH291811 3.554 4.294 1.212 0.7762 1.5494 0.2656 11746TIP3 H191812 3.550 4.323 1.303 -2.0463 -1.4109 1.3024 11746TIP3 H291813 3.611 4.217 1.215 -1.3233 -0.1227 0.2244 11747TIP3 OH291814 7.011 8.528 10.257 -0.0884 -0.7820 -0.0429 11747TIP3 H191815 7.008 8.533 10.162 1.0147 -0.4599 -0.0624 11747TIP3 H291816 7.093 8.570 10.282 -0.9162 0.2104 1.1384 11748TIP3 OH291817 6.061 3.102 1.416 -0.2844 0.3746 0.2846 11748TIP3 H191818 5.990 3.085 1.353 -1.7109 1.5884 1.4779 11748TIP3 H291819 6.140 3.068 1.374 -1.4199 -0.1476 -1.5174 11749TIP3 OH291820 3.194 8.682 11.332 0.6906 -0.1270 -0.0500 11749TIP3 H191821 3.118 8.625 11.344 1.7789 -2.1455 -1.8436 11749TIP3 H291822 3.233 8.689 11.419 -0.2540 -1.0057 0.4664 11750TIP3 OH291823 4.547 11.417 12.585 0.1930 0.0240 0.3184 11750TIP3 H191824 4.470 11.391 12.533 0.0619 -2.8899 1.7765 11750TIP3 H291825 4.620 11.370 12.544 0.8927 1.2130 0.1500 11751TIP3 OH291826 4.784 9.906 11.543 0.3041 0.1283 -0.0708 11751TIP3 H191827 4.849 9.927 11.611 -0.9381 2.6969 0.4542 11751TIP3 H291828 4.716 9.856 11.589 1.3970 -1.7790 -0.4257 11752TIP3 OH291829 9.932 1.915 11.448 -0.1839 0.1374 0.4559 11752TIP3 H191830 9.863 1.959 11.399 -0.8931 0.2583 1.5333 11752TIP3 H291831 10.013 1.956 11.417 -0.5320 -0.3094 -1.1352 11753TIP3 OH291832 8.590 2.504 9.483 0.4832 -0.2645 0.7100 11753TIP3 H191833 8.548 2.473 9.403 0.2729 3.0373 -0.5925 11753TIP3 H291834 8.518 2.539 9.536 1.0598 2.1104 0.0582 11754TIP3 OH291835 0.758 10.774 3.194 -0.0002 -0.3005 0.1323 11754TIP3 H191836 0.729 10.848 3.141 -0.0033 -0.6883 -0.4197 11754TIP3 H291837 0.677 10.729 3.218 -0.1299 0.7392 1.7997 11755TIP3 OH291838 9.387 7.446 12.400 -0.3418 -0.3764 0.4240 11755TIP3 H191839 9.405 7.529 12.356 -0.7855 -0.2189 0.5292 11755TIP3 H291840 9.363 7.472 12.490 -0.7895 -0.5953 0.3674 11756TIP3 OH291841 1.637 0.736 10.071 -0.2257 -0.3909 -0.5424 11756TIP3 H191842 1.557 0.703 10.111 -1.0102 -0.4883 -2.0910 11756TIP3 H291843 1.606 0.793 10.000 1.0726 -0.3690 -1.1129 11757TIP3 OH291844 8.446 5.920 8.241 0.1430 -0.0326 0.2600 11757TIP3 H191845 8.491 5.948 8.320 2.5258 0.0627 -1.0542 11757TIP3 H291846 8.513 5.878 8.188 -1.7472 -1.6632 -1.0157 11758TIP3 OH291847 8.140 1.480 10.275 0.6052 -0.4275 -0.4242 11758TIP3 H191848 8.142 1.497 10.181 -0.7263 -0.9191 -0.5628 11758TIP3 H291849 8.195 1.402 10.286 -0.4415 -1.2778 -1.0289 11759TIP3 OH291850 11.508 11.123 12.089 -0.7044 0.3668 0.2627 11759TIP3 H191851 11.548 11.156 12.170 2.5406 0.5010 -1.1994 11759TIP3 H291852 11.456 11.196 12.056 -1.3035 0.6288 1.7433 11760TIP3 OH291853 6.588 4.070 11.575 0.0105 0.3912 -0.0879 11760TIP3 H191854 6.502 4.107 11.595 0.6038 2.4706 -1.1161 11760TIP3 H291855 6.586 4.055 11.480 1.0517 1.2357 -0.2555 11761TIP3 OH291856 0.756 8.296 11.140 0.1781 0.2754 0.2459 11761TIP3 H191857 0.779 8.382 11.105 -0.5448 0.3321 -0.0950 11761TIP3 H291858 0.737 8.243 11.062 -1.2705 0.3491 0.5211 11762TIP3 OH291859 6.301 4.052 9.648 -0.6912 -0.4360 0.0125 11762TIP3 H191860 6.384 4.017 9.616 -0.8263 0.4263 -1.3712 11762TIP3 H291861 6.242 4.047 9.573 -1.5032 0.1944 0.5843 11763TIP3 OH291862 0.635 4.808 12.561 0.1404 -0.3005 -0.0392 11763TIP3 H191863 0.585 4.727 12.552 0.4538 -0.4017 -1.0425 11763TIP3 H291864 0.724 4.784 12.537 0.0210 0.5595 -1.4920 11764TIP3 OH291865 10.821 4.520 0.374 -0.2294 0.1200 -0.3202 11764TIP3 H191866 10.799 4.537 0.283 -0.0821 -0.8387 -0.5464 11764TIP3 H291867 10.772 4.586 0.423 -1.1089 0.0160 -1.0291 11765TIP3 OH291868 3.840 3.103 9.023 0.2215 -0.3899 -0.5069 11765TIP3 H191869 3.815 3.190 8.990 1.6760 -0.4550 -1.9204 11765TIP3 H291870 3.930 3.091 8.993 -0.0955 -2.5926 -0.7554 11766TIP3 OH291871 4.465 6.181 11.703 -0.5361 -0.1148 -0.4792 11766TIP3 H191872 4.373 6.206 11.696 -0.9201 -1.4288 -0.4377 11766TIP3 H291873 4.472 6.100 11.652 0.2761 -0.7936 0.6477 11767TIP3 OH291874 3.730 1.128 2.214 -0.7474 -0.5042 -0.8036 11767TIP3 H191875 3.652 1.167 2.174 1.4383 2.2309 -2.8494 11767TIP3 H291876 3.742 1.177 2.295 -0.7495 -0.4222 -0.8526 11768TIP3 OH291877 0.916 3.316 9.767 0.2185 0.1272 -0.0374 11768TIP3 H191878 0.938 3.282 9.853 1.3572 1.1659 0.0989 11768TIP3 H291879 0.839 3.372 9.782 1.3584 1.5890 0.6216 11769TIP3 OH291880 5.549 6.597 10.216 -0.6667 0.7753 0.1315 11769TIP3 H191881 5.520 6.655 10.287 -2.1185 2.0785 -1.4416 11769TIP3 H291882 5.539 6.650 10.137 1.7682 -0.3313 -1.0033 11770TIP3 OH291883 6.177 0.591 11.312 0.3835 -0.5806 0.0545 11770TIP3 H191884 6.145 0.671 11.353 0.6300 -1.0304 1.1531 11770TIP3 H291885 6.170 0.524 11.380 2.4170 -0.9830 -0.0745 11771TIP3 OH291886 8.105 8.499 11.093 -0.1975 -0.1992 -0.7377 11771TIP3 H191887 8.044 8.537 11.031 -0.4716 -0.1757 -0.4602 11771TIP3 H291888 8.052 8.437 11.144 0.2554 -0.9987 -1.2240 11772TIP3 OH291889 7.636 7.945 9.754 0.0240 0.4938 -0.1970 11772TIP3 H191890 7.718 7.973 9.714 0.8112 -2.9923 -1.4378 11772TIP3 H291891 7.596 8.025 9.787 2.6683 2.6709 -1.8578 11773TIP3 OH291892 7.618 5.394 10.137 0.1086 -0.7615 -0.2950 11773TIP3 H191893 7.610 5.318 10.195 -0.8198 -0.8423 -0.5188 11773TIP3 H291894 7.703 5.381 10.093 -0.2150 -1.8954 -0.6386 11774TIP3 OH291895 7.244 5.131 10.942 0.2747 0.4457 -0.2949 11774TIP3 H191896 7.170 5.180 10.908 -2.2777 -1.5272 1.9755 11774TIP3 H291897 7.229 5.041 10.913 3.2342 0.3149 -1.8861 11775TIP3 OH291898 4.130 3.601 10.913 0.4150 -0.1440 0.0611 11775TIP3 H191899 4.145 3.664 10.983 -0.7331 -0.4418 0.5987 11775TIP3 H291900 4.197 3.534 10.926 0.8595 0.3336 0.2343 11776TIP3 OH291901 1.083 4.045 12.288 0.5450 -0.1761 0.1825 11776TIP3 H191902 1.056 4.134 12.309 0.8356 -0.2070 0.7191 11776TIP3 H291903 1.144 4.021 12.359 2.5265 0.1573 -1.3211 11777TIP3 OH291904 2.934 8.112 8.847 0.0291 0.4281 -0.0961 11777TIP3 H191905 2.870 8.048 8.815 1.3013 -1.1637 0.4161 11777TIP3 H291906 2.905 8.133 8.936 0.7857 -1.1420 0.5513 11778TIP3 OH291907 9.744 3.210 3.352 -0.9149 0.2221 -0.0683 11778TIP3 H191908 9.664 3.157 3.356 0.0884 -1.3137 0.2258 11778TIP3 H291909 9.759 3.236 3.443 0.0098 -1.2042 0.2120 11779TIP3 OH291910 2.626 11.239 11.351 0.6475 0.0965 -0.4162 11779TIP3 H191911 2.562 11.178 11.388 2.0496 -2.8684 -2.4921 11779TIP3 H291912 2.587 11.268 11.268 0.6073 0.9867 -0.1045 11780TIP3 OH291913 9.073 6.635 10.280 -0.3039 -0.1419 0.9110 11780TIP3 H191914 9.095 6.687 10.358 0.2221 -1.1042 1.4176 11780TIP3 H291915 8.984 6.661 10.258 0.1342 1.3824 0.8204 11781TIP3 OH291916 1.870 10.898 13.488 0.4511 0.2956 -0.3941 11781TIP3 H191917 1.838 10.972 13.436 1.7707 1.4841 0.4191 11781TIP3 H291918 1.938 10.935 13.544 2.6788 -1.8968 -1.4393 11782TIP3 OH291919 11.334 8.735 1.685 0.2032 0.0211 -0.6307 11782TIP3 H191920 11.351 8.812 1.631 -0.2355 1.5320 1.2630 11782TIP3 H291921 11.417 8.688 1.687 1.0830 1.5210 -0.2558 11783TIP3 OH291922 6.334 10.042 12.779 -0.6971 -0.1060 0.7482 11783TIP3 H191923 6.348 9.964 12.725 0.0554 -0.2428 1.1237 11783TIP3 H291924 6.374 10.113 12.729 -0.6871 -0.1016 0.7616 11784TIP3 OH291925 5.387 0.082 11.243 0.3095 -0.6850 0.3503 11784TIP3 H191926 5.318 0.026 11.279 -0.8424 0.4496 -0.0240 11784TIP3 H291927 5.346 0.168 11.234 1.8447 0.0868 0.3223 11785TIP3 OH291928 2.302 9.471 12.170 -0.5197 -0.7120 -0.3281 11785TIP3 H191929 2.391 9.497 12.145 0.0435 -0.2099 1.9758 11785TIP3 H291930 2.269 9.545 12.221 -0.8973 -2.3005 1.8815 11786TIP3 OH291931 7.052 2.913 9.649 -0.5088 -0.1790 -1.0567 11786TIP3 H191932 6.972 2.863 9.633 -0.2601 -1.6296 1.6410 11786TIP3 H291933 7.023 3.003 9.660 -1.8421 -0.7217 0.1213 11787TIP3 OH291934 3.545 8.039 0.017 -0.2312 0.3346 -0.7661 11787TIP3 H191935 3.618 8.097 0.041 -0.4462 -0.1165 1.0777 11787TIP3 H291936 3.470 8.074 0.064 0.1148 -2.7655 2.4620 11788TIP3 OH291937 1.404 1.822 10.242 0.0961 0.4510 0.6450 11788TIP3 H191938 1.388 1.760 10.313 1.7194 -0.3420 0.3674 11788TIP3 H291939 1.391 1.771 10.163 2.7757 -0.0142 0.4018 11789TIP3 OH291940 1.262 9.749 10.749 -0.0522 0.0783 -0.6542 11789TIP3 H191941 1.209 9.713 10.678 0.1255 -1.0012 -0.2484 11789TIP3 H291942 1.203 9.809 10.795 -0.1905 0.7256 -1.6554 11790TIP3 OH291943 6.574 1.965 0.522 -0.3178 0.2201 -0.4296 11790TIP3 H191944 6.486 1.964 0.559 -1.1336 2.3302 -2.0831 11790TIP3 H291945 6.621 1.897 0.570 -2.9161 -1.2405 0.2701 11791TIP3 OH291946 2.441 4.516 10.021 -0.3087 -0.4303 0.3198 11791TIP3 H191947 2.484 4.506 10.106 -0.1217 1.4251 0.4863 11791TIP3 H291948 2.404 4.429 10.003 3.7024 -2.2954 0.0052 11792TIP3 OH291949 1.709 1.269 1.270 0.4250 -0.3741 -0.2781 11792TIP3 H191950 1.768 1.259 1.344 -0.1115 -1.6265 0.0052 11792TIP3 H291951 1.665 1.353 1.285 0.5310 -0.4848 0.6747 11793TIP3 OH291952 10.889 6.153 11.586 -0.0096 0.0007 -0.4808 11793TIP3 H191953 10.925 6.241 11.603 0.7979 -0.2359 -0.9358 11793TIP3 H291954 10.894 6.143 11.491 1.7347 -1.2796 -0.3166 11794TIP3 OH291955 1.130 9.252 13.024 -0.2349 0.1901 -0.2501 11794TIP3 H191956 1.182 9.308 12.966 -1.1132 0.5430 -0.7095 11794TIP3 H291957 1.062 9.309 13.059 -0.9854 -0.5203 -0.5187 11795TIP3 OH291958 5.226 9.525 1.211 -0.0762 -0.9153 -0.0706 11795TIP3 H191959 5.234 9.620 1.215 -0.1014 -0.9151 -0.0197 11795TIP3 H291960 5.206 9.506 1.119 -0.3449 -0.8505 -0.0280 11796TIP3 OH291961 7.423 4.421 12.674 0.6871 0.1941 0.4352 11796TIP3 H191962 7.451 4.334 12.646 -1.6012 -0.1507 -1.0949 11796TIP3 H291963 7.375 4.406 12.755 -1.8522 -0.4530 -1.0696 11797TIP3 OH291964 8.080 3.125 11.895 0.5650 -0.1498 0.2644 11797TIP3 H191965 8.046 3.150 11.809 0.3519 0.2532 0.4629 11797TIP3 H291966 8.003 3.122 11.951 0.8753 1.0463 0.7866 11798TIP3 OH291967 5.993 10.095 9.696 -0.3641 0.5224 0.7536 11798TIP3 H191968 6.047 10.163 9.736 0.9798 -0.2669 0.3446 11798TIP3 H291969 5.908 10.104 9.739 -0.5859 3.1434 -0.0230 11799TIP3 OH291970 7.043 2.305 4.143 0.1053 0.4176 0.1385 11799TIP3 H191971 7.051 2.395 4.109 -0.0986 0.8626 1.2251 11799TIP3 H291972 6.962 2.272 4.104 0.2794 0.6214 -0.4183 11800TIP3 OH291973 10.633 0.267 9.306 0.7245 0.6814 0.2853 11800TIP3 H191974 10.598 0.356 9.309 2.8014 1.5207 1.7742 11800TIP3 H291975 10.556 0.212 9.296 -0.6892 2.5907 -0.0209 11801TIP3 OH291976 5.432 1.917 10.105 0.2080 -0.2312 0.3173 11801TIP3 H191977 5.407 1.972 10.031 0.0799 0.9051 1.1861 11801TIP3 H291978 5.495 1.969 10.155 0.0633 -0.8506 1.1812 11802TIP3 OH291979 3.910 5.052 13.339 0.3914 -0.1931 0.3660 11802TIP3 H191980 3.921 5.101 13.421 0.6943 -0.5799 0.5618 11802TIP3 H291981 3.976 4.983 13.344 -0.2628 -0.8370 0.2535 11803TIP3 OH291982 4.350 10.369 11.854 -0.5187 -0.2264 -0.1603 11803TIP3 H191983 4.384 10.316 11.926 1.0830 -1.0246 -1.4186 11803TIP3 H291984 4.393 10.454 11.864 -2.0581 0.4513 1.0883 11804TIP3 OH291985 3.969 3.475 8.786 0.3345 -0.1305 0.5752 11804TIP3 H191986 4.018 3.544 8.831 -1.5393 1.7338 -0.0792 11804TIP3 H291987 3.901 3.450 8.849 0.7971 -1.1896 0.6757 11805TIP3 OH291988 5.608 10.200 12.928 -0.1508 -0.2739 0.3427 11805TIP3 H191989 5.529 10.215 12.877 0.4279 -0.4151 -0.6229 11805TIP3 H291990 5.609 10.105 12.941 -0.3001 -0.2373 0.6251 11806TIP3 OH291991 0.446 3.318 12.322 0.3679 0.7292 0.5264 11806TIP3 H191992 0.442 3.259 12.398 1.0669 -1.1494 -0.8167 11806TIP3 H291993 0.354 3.332 12.298 0.1960 -0.8285 0.1656 11807TIP3 OH291994 5.575 8.875 9.312 0.5054 0.4167 0.4919 11807TIP3 H191995 5.533 8.907 9.392 -1.7342 0.2163 -0.5104 11807TIP3 H291996 5.606 8.954 9.268 -0.7619 0.8103 0.2678 11808TIP3 OH291997 5.412 1.339 4.677 0.0465 0.1157 0.5256 11808TIP3 H191998 5.432 1.277 4.747 -1.4198 -0.1116 0.7679 11808TIP3 H291999 5.440 1.424 4.711 -0.2131 -0.0590 1.1866 11809TIP3 OH292000 4.845 10.494 11.684 -0.0761 0.1806 0.1934 11809TIP3 H192001 4.798 10.552 11.745 -0.3588 1.9640 -1.6276 11809TIP3 H292002 4.793 10.414 11.682 -1.6541 1.1756 0.1290 11810TIP3 OH292003 8.439 10.727 4.239 -0.0097 -0.1441 0.5863 11810TIP3 H192004 8.365 10.784 4.218 -0.2614 -0.2798 1.0869 11810TIP3 H292005 8.422 10.698 4.329 0.7222 -0.0643 0.7551 11811TIP3 OH292006 4.006 10.543 9.887 -0.4528 -0.2334 -0.0556 11811TIP3 H192007 3.994 10.487 9.964 -2.3904 -1.2622 -1.0193 11811TIP3 H292008 4.037 10.483 9.819 3.2606 1.0232 0.3249 11812TIP3 OH292009 0.559 0.485 10.285 0.0776 -0.1404 0.4184 11812TIP3 H192010 0.642 0.452 10.249 -0.0190 -2.2099 1.8952 11812TIP3 H292011 0.492 0.436 10.237 -0.3215 1.2087 -0.4622 11813TIP3 OH292012 6.972 6.925 10.643 0.1070 -1.2549 -0.4127 11813TIP3 H192013 6.883 6.913 10.610 -0.6233 3.3155 -0.7055 11813TIP3 H292014 7.016 6.977 10.576 2.2370 -1.3441 0.8212 11814TIP3 OH292015 5.021 0.965 3.344 0.5256 -0.6256 -0.2006 11814TIP3 H192016 4.951 0.913 3.303 0.1601 -2.1534 2.1410 11814TIP3 H292017 5.092 0.964 3.280 -0.5150 -1.5769 -1.4117 11815TIP3 OH292018 7.351 1.502 10.377 -0.0010 -0.1331 -0.1590 11815TIP3 H192019 7.290 1.450 10.324 -1.4139 1.5592 -0.2896 11815TIP3 H292020 7.332 1.592 10.353 0.4009 0.6076 2.1098 11816TIP3 OH292021 2.798 3.971 9.400 0.2822 -0.5851 -0.0043 11816TIP3 H192022 2.853 3.974 9.321 0.7311 0.7357 0.3350 11816TIP3 H292023 2.710 3.950 9.367 -0.1683 2.7065 -1.2887 11817TIP3 OH292024 5.124 0.347 3.762 0.1595 0.7378 -0.1415 11817TIP3 H192025 5.153 0.438 3.755 -1.6557 1.2198 -2.6701 11817TIP3 H292026 5.148 0.308 3.678 1.2106 -1.2746 1.0281 11818TIP3 OH292027 3.351 3.573 13.109 0.5991 0.5760 -0.5576 11818TIP3 H192028 3.284 3.515 13.072 0.7898 0.6266 -0.9941 11818TIP3 H292029 3.344 3.561 13.204 -0.7271 1.3536 -0.5290 11819TIP3 OH292030 9.687 5.569 11.903 0.0877 0.1329 0.1638 11819TIP3 H192031 9.713 5.586 11.812 -0.8117 0.0238 -0.1158 11819TIP3 H292032 9.593 5.582 11.904 0.2356 1.2438 1.3407 11820TIP3 OH292033 0.791 4.541 10.034 0.0609 0.0579 1.0155 11820TIP3 H192034 0.719 4.600 10.053 0.2123 0.5660 0.0367 11820TIP3 H292035 0.865 4.599 10.013 0.1224 -0.4659 -0.2839 11821TIP3 OH292036 4.959 5.476 11.768 0.2295 0.7779 -0.1474 11821TIP3 H192037 4.954 5.547 11.704 1.9285 1.1614 0.0998 11821TIP3 H292038 5.046 5.437 11.754 0.6478 0.8739 1.9043 11822TIP3 OH292039 6.293 11.050 12.684 0.2486 0.4695 -0.6453 11822TIP3 H192040 6.283 10.959 12.658 -0.4406 0.4228 -0.2420 11822TIP3 H292041 6.381 11.055 12.721 0.4472 0.0662 -1.0592 11823TIP3 OH292042 3.208 2.215 11.807 -0.3149 0.6141 -0.0990 11823TIP3 H192043 3.141 2.166 11.854 -0.3792 -1.4550 -2.1492 11823TIP3 H292044 3.161 2.258 11.736 0.3508 -0.2318 -1.0959 11824TIP3 OH292045 11.530 2.446 12.534 -0.4205 1.0208 0.1326 11824TIP3 H192046 11.581 2.519 12.498 1.6838 -0.4491 -0.0743 11824TIP3 H292047 11.547 2.373 12.473 1.0780 -0.8149 2.5669 11825TIP3 OH292048 8.748 3.419 0.046 -0.0535 -0.3480 0.4436 11825TIP3 H192049 8.805 3.473 -0.008 -2.7494 1.5328 -0.7413 11825TIP3 H292050 8.699 3.365 -0.016 -0.4193 -1.0849 1.3391 11826TIP3 OH292051 0.891 7.554 11.417 -0.2347 -0.0649 0.2303 11826TIP3 H192052 0.889 7.545 11.322 0.4504 -0.0645 0.2050 11826TIP3 H292053 0.944 7.632 11.432 0.0182 -0.3049 0.6154 11827TIP3 OH292054 0.272 4.918 10.896 0.5426 -0.5072 0.3308 11827TIP3 H192055 0.224 4.892 10.975 -0.9481 -0.2421 -0.4537 11827TIP3 H292056 0.204 4.949 10.836 1.6454 -0.6837 -1.0543 11828TIP3 OH292057 3.156 6.197 1.189 0.3973 0.6355 -0.0680 11828TIP3 H192058 3.210 6.273 1.166 -0.2090 1.3534 0.7966 11828TIP3 H292059 3.158 6.195 1.285 1.0520 -0.9284 -0.0988 11829TIP3 OH292060 4.207 3.670 2.693 -0.0474 0.2253 0.1108 11829TIP3 H192061 4.218 3.616 2.615 -0.8069 -0.8044 0.6776 11829TIP3 H292062 4.240 3.615 2.764 -0.8626 0.4780 0.7067 11830TIP3 OH292063 10.646 7.116 10.456 0.3211 -0.6202 0.1515 11830TIP3 H192064 10.736 7.086 10.459 0.3234 -0.5914 0.4541 11830TIP3 H292065 10.603 7.057 10.394 0.3041 -1.3140 0.8070 11831TIP3 OH292066 6.579 11.522 0.156 -0.1134 -0.0005 -0.0829 11831TIP3 H192067 6.491 11.555 0.176 0.5636 2.2429 -0.5088 11831TIP3 H292068 6.632 11.547 0.232 0.5682 0.5652 -0.7253 11832TIP3 OH292069 4.272 5.500 8.996 0.4641 -0.1540 0.6678 11832TIP3 H192070 4.310 5.414 9.018 0.2437 -1.0095 -1.9244 11832TIP3 H292071 4.178 5.487 9.004 0.3921 -0.4224 -0.5212 11833TIP3 OH292072 5.882 11.297 10.026 -0.3589 0.6448 0.3028 11833TIP3 H192073 5.920 11.255 10.103 0.8025 0.6587 -0.2346 11833TIP3 H292074 5.954 11.301 9.963 -1.3787 0.2972 -0.9293 11834TIP3 OH292075 4.994 1.387 12.983 0.0963 -0.4850 0.5675 11834TIP3 H192076 5.037 1.303 12.971 -0.9120 -0.8273 -0.8391 11834TIP3 H292077 4.916 1.367 13.036 -1.5192 -0.9401 -1.8349 11835TIP3 OH292078 0.961 8.497 11.725 -0.6590 -0.1862 -0.7884 11835TIP3 H192079 1.004 8.483 11.642 -0.4400 1.1981 -0.9340 11835TIP3 H292080 0.886 8.437 11.724 -0.0283 -0.9888 -1.4772 11836TIP3 OH292081 7.636 4.343 9.536 0.0370 -0.3083 0.4885 11836TIP3 H192082 7.679 4.273 9.584 1.7043 0.1616 -0.2105 11836TIP3 H292083 7.613 4.408 9.602 -1.2732 -1.3680 1.1009 11837TIP3 OH292084 1.248 1.065 1.091 0.0330 0.0040 -0.0759 11837TIP3 H192085 1.286 0.997 1.146 -0.2664 -0.0999 0.0039 11837TIP3 H292086 1.155 1.066 1.114 0.2693 1.4312 0.9658 11838TIP3 OH292087 5.601 10.452 9.414 -0.1850 0.1785 -0.1111 11838TIP3 H192088 5.517 10.490 9.438 -0.7933 -1.0012 -0.2673 11838TIP3 H292089 5.579 10.389 9.345 1.0727 1.1198 -1.4062 11839TIP3 OH292090 7.393 9.955 11.528 0.4030 0.0321 -0.5579 11839TIP3 H192091 7.419 9.974 11.619 2.1076 -1.8134 -0.5826 11839TIP3 H292092 7.320 9.894 11.536 -1.8674 2.5770 -0.5007 11840TIP3 OH292093 9.354 5.756 1.949 0.5645 -0.4389 -0.0926 11840TIP3 H192094 9.270 5.712 1.943 1.5305 -2.5430 0.9545 11840TIP3 H292095 9.368 5.794 1.861 -0.1798 -2.5086 -1.1589 11841TIP3 OH292096 1.024 4.506 10.862 -0.3089 0.7721 0.1982 11841TIP3 H192097 1.008 4.430 10.807 0.4507 -0.2399 1.3359 11841TIP3 H292098 0.982 4.485 10.945 0.3689 1.3766 0.7018 11842TIP3 OH292099 1.793 0.820 12.260 0.0983 -0.2063 -0.1104 11842TIP3 H192100 1.809 0.885 12.192 1.3311 0.3278 0.6596 11842TIP3 H292101 1.813 0.736 12.218 0.8820 0.1222 -0.4146 11843TIP3 OH292102 5.567 0.113 9.473 -0.1998 0.1151 -0.1767 11843TIP3 H192103 5.637 0.108 9.537 -0.7497 -1.3411 0.3502 11843TIP3 H292104 5.506 0.178 9.509 -0.1569 -0.1743 0.4276 11844TIP3 OH292105 8.219 7.108 12.407 -0.3760 -0.5312 -0.9955 11844TIP3 H192106 8.260 7.028 12.442 1.0744 0.5435 -0.1448 11844TIP3 H292107 8.270 7.129 12.329 -0.5588 -0.2537 -1.0401 11845TIP3 OH292108 8.286 6.023 8.893 -0.2003 0.3418 -0.3045 11845TIP3 H192109 8.247 6.090 8.837 -0.6582 0.3088 -0.0283 11845TIP3 H292110 8.219 5.955 8.901 -0.2523 0.4775 0.5082 11846TIP3 OH292111 1.797 10.926 4.239 -0.1055 -0.0521 -0.3505 11846TIP3 H192112 1.706 10.932 4.268 -0.3258 -0.7925 -0.8490 11846TIP3 H292113 1.792 10.939 4.144 0.4285 0.8764 -0.2594 11847TIP3 OH292114 4.431 6.388 9.089 0.3412 -0.0489 -0.1435 11847TIP3 H192115 4.503 6.347 9.136 -0.1748 -0.4675 0.2935 11847TIP3 H292116 4.363 6.320 9.085 -0.2367 0.5108 -0.0712 11848TIP3 OH292117 9.837 8.322 12.009 -0.1590 -0.2353 0.0533 11848TIP3 H192118 9.901 8.363 11.952 -0.0834 -2.1372 -1.3188 11848TIP3 H292119 9.807 8.245 11.961 -2.1484 -0.4047 1.4193 11849TIP3 OH292120 9.678 2.360 4.429 0.0014 -0.6860 0.3780 11849TIP3 H192121 9.645 2.361 4.339 1.1604 -0.1884 -0.0598 11849TIP3 H292122 9.774 2.359 4.420 0.1571 0.2420 1.6004 11850TIP3 OH292123 7.696 5.367 9.776 0.4955 0.1627 -0.3876 11850TIP3 H192124 7.717 5.389 9.867 0.5750 2.1024 -0.8332 11850TIP3 H292125 7.620 5.422 9.755 1.4275 0.9111 -1.9474 11851TIP3 OH292126 4.262 1.193 9.659 -0.0297 -0.0471 0.1205 11851TIP3 H192127 4.293 1.251 9.590 -0.2303 0.9961 0.8841 11851TIP3 H292128 4.339 1.144 9.686 0.3510 0.5545 0.1345 11852TIP3 OH292129 7.019 6.530 12.330 0.1420 -0.5648 0.3049 11852TIP3 H192130 7.084 6.572 12.273 -0.0660 0.6788 0.9547 11852TIP3 H292131 6.944 6.513 12.272 -0.1531 0.8896 0.2122 11853TIP3 OH292132 7.062 1.904 10.695 0.1084 -0.6099 -0.0173 11853TIP3 H192133 7.013 1.985 10.710 1.4096 0.2126 -0.0881 11853TIP3 H292134 7.080 1.903 10.602 -1.9653 -2.2434 -0.4952 11854TIP3 OH292135 5.459 0.291 8.492 0.2603 0.1627 0.1420 11854TIP3 H192136 5.476 0.197 8.480 -3.2787 -0.6224 0.2450 11854TIP3 H292137 5.377 0.306 8.446 0.2818 3.0395 0.8915 11855TIP3 OH292138 1.364 11.110 11.427 -0.2958 0.4962 0.1877 11855TIP3 H192139 1.445 11.063 11.410 -0.2367 0.8264 -0.4685 11855TIP3 H292140 1.335 11.140 11.341 -0.0655 2.0924 0.6376 11856TIP3 OH292141 4.277 4.535 9.069 0.0087 -0.3758 -0.3469 11856TIP3 H192142 4.321 4.471 9.013 -0.0417 -0.0015 -0.8124 11856TIP3 H292143 4.274 4.615 9.018 1.7855 0.5879 0.9514 11857TIP3 OH292144 3.122 6.917 0.214 0.3085 0.4793 -0.3159 11857TIP3 H192145 3.209 6.890 0.186 0.6442 1.3637 -0.1505 11857TIP3 H292146 3.103 6.994 0.161 -0.0866 0.6981 0.1364 11858TIP3 OH292147 2.916 5.733 13.347 0.4021 0.2061 0.2012 11858TIP3 H192148 2.846 5.782 13.391 0.2776 -0.0149 0.2508 11858TIP3 H292149 2.953 5.795 13.284 0.3407 0.4090 0.3659 11859TIP3 OH292150 7.251 2.500 10.479 -0.4279 0.1126 0.0606 11859TIP3 H192151 7.320 2.566 10.474 0.8612 -0.9394 2.5051 11859TIP3 H292152 7.212 2.512 10.565 -2.7048 0.0309 -0.8904 11860TIP3 OH292153 1.848 2.590 11.818 0.2989 -0.5280 -0.2782 11860TIP3 H192154 1.916 2.636 11.868 -0.1525 -2.4595 2.2658 11860TIP3 H292155 1.883 2.501 11.807 -0.8505 -0.9133 -0.9239 11861TIP3 OH292156 1.441 8.484 10.896 0.0257 0.1862 0.0232 11861TIP3 H192157 1.453 8.533 10.814 0.7563 -0.6962 -0.4134 11861TIP3 H292158 1.491 8.404 10.884 2.5356 1.2167 2.3900 11862TIP3 OH292159 10.799 2.500 12.888 0.6965 0.2886 -0.2326 11862TIP3 H192160 10.781 2.571 12.950 -0.3993 0.5304 -0.8116 11862TIP3 H292161 10.751 2.524 12.809 -0.0296 -1.2959 -0.3112 11863TIP3 OH292162 7.572 3.601 12.986 0.2969 0.6327 -0.2439 11863TIP3 H192163 7.561 3.635 13.075 -0.5498 0.8314 -0.4150 11863TIP3 H292164 7.636 3.659 12.945 2.6733 -0.9184 0.9915 11864TIP3 OH292165 1.242 6.688 9.728 -0.1675 0.5877 0.3136 11864TIP3 H192166 1.269 6.736 9.650 -1.2777 -0.0167 -0.4620 11864TIP3 H292167 1.155 6.654 9.707 -0.5472 0.5239 1.8670 11865TIP3 OH292168 0.782 4.938 9.714 -0.1391 0.0244 -0.0183 11865TIP3 H192169 0.732 4.858 9.698 -0.7812 0.4569 -0.2505 11865TIP3 H292170 0.756 4.965 9.802 -1.9988 1.3824 -0.8960 11866TIP3 OH292171 0.915 2.215 9.417 -0.2922 0.2239 0.1294 11866TIP3 H192172 0.842 2.277 9.421 -0.2622 0.2162 1.3411 11866TIP3 H292173 0.948 2.211 9.507 1.4710 0.5439 -0.4521 11867TIP3 OH292174 1.224 2.820 12.386 0.3758 0.9864 0.0437 11867TIP3 H192175 1.174 2.855 12.312 -0.4190 1.1034 0.6173 11867TIP3 H292176 1.288 2.761 12.346 0.3467 1.4887 -0.7768 11868TIP3 OH292177 1.086 8.878 8.799 -0.1709 -0.2780 0.7876 11868TIP3 H192178 1.005 8.857 8.754 0.2060 1.5287 -0.8919 11868TIP3 H292179 1.148 8.811 8.771 -0.6303 -0.6961 0.7638 11869TIP3 OH292180 4.926 6.607 9.286 -0.1633 0.4187 0.5310 11869TIP3 H192181 4.931 6.549 9.211 -1.5542 1.8054 -0.7236 11869TIP3 H292182 5.003 6.587 9.338 -0.2967 -2.0873 -0.1367 11870TIP3 OH292183 2.305 1.876 12.546 -0.4940 -0.6125 -0.4749 11870TIP3 H192184 2.335 1.889 12.636 1.0867 3.1747 -1.3350 11870TIP3 H292185 2.368 1.815 12.508 3.0515 2.6743 -0.5747 11871TIP3 OH292186 1.562 0.572 9.152 0.1191 -0.5341 0.1548 11871TIP3 H192187 1.612 0.521 9.215 0.1564 -2.5204 -1.3691 11871TIP3 H292188 1.550 0.513 9.077 -3.2770 0.3163 -0.1403 11872TIP3 OH292189 11.371 10.856 9.195 -0.0007 -0.5647 -0.3149 11872TIP3 H192190 11.373 10.951 9.184 1.0795 -0.5798 -0.3110 11872TIP3 H292191 11.381 10.821 9.106 -0.1949 -0.6778 -0.2935 11873TIP3 OH292192 1.665 0.090 8.845 0.3085 -0.0705 0.1916 11873TIP3 H192193 1.577 0.090 8.807 0.8501 0.5486 -1.1283 11873TIP3 H292194 1.658 0.037 8.924 -1.0897 -0.5814 -0.2621 11874TIP3 OH292195 4.622 9.185 1.366 0.1506 0.1695 -0.6520 11874TIP3 H192196 4.538 9.144 1.388 0.2390 0.3782 0.0979 11874TIP3 H292197 4.673 9.114 1.328 -0.4865 0.1254 -1.4641 11875TIP3 OH292198 6.803 6.041 2.837 -0.6523 0.2800 0.5765 11875TIP3 H192199 6.832 6.132 2.846 -1.2559 0.4482 0.8540 11875TIP3 H292200 6.853 5.993 2.903 0.8723 0.1115 -0.6443 11876TIP3 OH292201 1.962 6.849 12.985 -0.0170 0.5174 -0.0155 11876TIP3 H192202 1.931 6.897 12.907 -3.9893 -0.4788 0.7455 11876TIP3 H292203 1.943 6.908 13.058 -1.1548 -0.5792 0.5902 11877TIP3 OH292204 4.296 1.041 2.239 0.8034 0.6026 0.0585 11877TIP3 H192205 4.204 1.065 2.247 0.4864 -0.3532 -0.5870 11877TIP3 H292206 4.342 1.125 2.235 0.0056 1.0907 0.7558 11878TIP3 OH292207 5.220 0.797 10.394 -0.2295 -0.4296 0.2803 11878TIP3 H192208 5.253 0.887 10.400 -1.0703 -0.0572 -0.4648 11878TIP3 H292209 5.279 0.747 10.450 0.1071 0.6245 0.9044 11879TIP3 OH292210 7.760 4.115 2.001 -0.1077 -0.5229 -0.2580 11879TIP3 H192211 7.775 4.202 1.965 1.1007 -0.5795 0.0647 11879TIP3 H292212 7.673 4.120 2.041 -0.4277 0.2523 -1.0277 11880TIP3 OH292213 3.382 0.976 13.364 -0.3761 0.8181 0.3772 11880TIP3 H192214 3.362 0.885 13.339 1.1723 0.3827 0.6088 11880TIP3 H292215 3.324 0.993 13.439 -1.1854 0.2732 -0.1022 11881TIP3 OH292216 6.545 2.241 1.843 -0.3584 -0.0334 0.3467 11881TIP3 H192217 6.560 2.175 1.911 0.2482 0.4405 0.6781 11881TIP3 H292218 6.519 2.190 1.766 -2.0020 -0.5296 1.1718 11882TIP3 OH292219 3.356 9.093 2.666 0.0091 0.1698 -0.5195 11882TIP3 H192220 3.311 9.159 2.718 1.5949 0.2753 0.7913 11882TIP3 H292221 3.347 9.012 2.715 1.1546 0.1827 -0.2542 11883TIP3 OH292222 0.427 8.069 11.503 0.0381 -0.4545 -0.5236 11883TIP3 H192223 0.348 8.048 11.453 -0.9123 1.8944 -0.1446 11883TIP3 H292224 0.485 8.111 11.439 0.4568 -1.0231 -0.5188 11884TIP3 OH292225 6.760 0.534 10.322 0.0317 0.3395 -0.0815 11884TIP3 H192226 6.802 0.578 10.248 1.4462 0.9077 1.0119 11884TIP3 H292227 6.780 0.589 10.398 0.7311 -1.4595 1.1349 11885TIP3 OH292228 6.986 7.827 10.184 0.1816 0.5231 -0.3178 11885TIP3 H192229 6.993 7.921 10.164 0.2254 0.1022 -2.5746 11885TIP3 H292230 7.067 7.789 10.149 0.0716 -0.4076 0.3900 11886TIP3 OH292231 2.922 3.206 10.183 0.3831 -0.2517 -0.4527 11886TIP3 H192232 2.872 3.275 10.228 1.8091 0.2157 0.4723 11886TIP3 H292233 3.013 3.225 10.204 0.7728 -3.2096 0.9727 11887TIP3 OH292234 0.355 5.602 11.461 0.1143 -0.3026 -0.3586 11887TIP3 H192235 0.359 5.638 11.373 1.4433 1.6233 0.4388 11887TIP3 H292236 0.286 5.652 11.505 -1.4862 -2.1371 -0.5961 11888TIP3 OH292237 9.274 11.233 10.134 0.2240 0.0621 0.4226 11888TIP3 H192238 9.319 11.238 10.218 1.4443 0.0849 -0.2076 11888TIP3 H292239 9.236 11.321 10.121 2.4992 1.0042 -0.3445 11889TIP3 OH292240 3.138 1.528 10.891 0.4826 -0.3113 0.3239 11889TIP3 H192241 3.213 1.581 10.865 0.1078 -0.1975 -0.5583 11889TIP3 H292242 3.177 1.445 10.920 0.9553 -0.2995 -0.2348 11890TIP3 OH292243 2.734 4.931 12.006 0.6600 0.2201 -0.2068 11890TIP3 H192244 2.744 5.018 12.045 0.4444 0.6973 -1.1945 11890TIP3 H292245 2.641 4.924 11.985 0.6342 -0.3462 0.0715 11891TIP3 OH292246 11.274 4.734 11.637 -0.2973 0.2905 -0.2876 11891TIP3 H192247 11.269 4.675 11.562 2.2889 -1.1081 0.5172 11891TIP3 H292248 11.244 4.819 11.603 1.4525 -0.1066 -3.1413 11892TIP3 OH292249 4.279 7.631 9.718 0.2650 -0.0343 0.5511 11892TIP3 H192250 4.214 7.580 9.767 -1.4174 0.4098 -1.0904 11892TIP3 H292251 4.316 7.691 9.783 -0.2820 -0.9358 1.7374 11893TIP3 OH292252 3.073 5.687 12.830 -0.1221 -0.0693 -0.3639 11893TIP3 H192253 3.085 5.592 12.828 0.1799 -0.0239 -1.8969 11893TIP3 H292254 2.988 5.700 12.871 -0.3278 -1.0154 -0.4709 11894TIP3 OH292255 8.909 7.238 9.171 -0.5900 -0.2006 -0.1246 11894TIP3 H192256 8.975 7.214 9.236 0.8514 -0.1888 -1.5274 11894TIP3 H292257 8.871 7.319 9.204 -0.2076 -0.4197 0.9017 11895TIP3 OH292258 9.430 4.676 8.712 -0.6830 0.0714 0.0632 11895TIP3 H192259 9.428 4.654 8.805 0.4310 0.2456 0.1436 11895TIP3 H292260 9.463 4.766 8.710 2.9342 -1.1074 -0.6200 11896TIP3 OH292261 3.902 3.715 8.681 -0.4768 0.0394 0.0005 11896TIP3 H192262 3.901 3.794 8.626 -0.9045 -1.1665 -1.7960 11896TIP3 H292263 3.932 3.645 8.623 0.1510 -1.1126 1.6218 11897TIP3 OH292264 10.732 6.770 11.429 -0.3131 0.2459 -0.3160 11897TIP3 H192265 10.813 6.806 11.466 -0.6291 -1.3819 2.2030 11897TIP3 H292266 10.663 6.806 11.484 -1.3145 1.1261 -2.0575 11898TIP3 OH292267 9.023 4.025 1.026 -0.4608 -0.8211 -0.1785 11898TIP3 H192268 9.105 4.074 1.033 -1.4623 0.8517 0.6780 11898TIP3 H292269 9.047 3.934 1.038 1.1882 -0.2909 0.7621 11899TIP3 OH292270 5.214 1.059 11.062 -0.1597 -0.8519 -0.1673 11899TIP3 H192271 5.153 0.994 11.098 0.1504 -0.2791 1.4856 11899TIP3 H292272 5.282 1.067 11.129 -1.3136 2.7780 0.7868 11900TIP3 OH292273 7.915 5.174 8.566 0.3113 0.1554 0.4463 11900TIP3 H192274 7.990 5.233 8.568 -0.6678 1.4307 1.0703 11900TIP3 H292275 7.861 5.205 8.493 -0.0155 -0.2448 0.5099 11901TIP3 OH292276 4.258 11.326 12.189 -0.0170 0.0708 -0.1629 11901TIP3 H192277 4.165 11.313 12.209 0.1633 -0.7290 0.1919 11901TIP3 H292278 4.259 11.395 12.123 -0.7937 0.9632 0.7169 11902TIP3 OH292279 8.590 1.129 1.920 -0.6855 -0.5300 -0.1027 11902TIP3 H192280 8.505 1.086 1.916 0.2111 -2.3261 -1.6453 11902TIP3 H292281 8.648 1.062 1.957 0.2575 0.3175 -0.0162 11903TIP3 OH292282 6.729 3.930 10.971 0.5328 0.0213 -0.9064 11903TIP3 H192283 6.805 3.987 10.957 0.2725 0.2258 -1.5245 11903TIP3 H292284 6.661 3.967 10.915 -0.2839 0.3214 0.2538 11904TIP3 OH292285 8.866 10.944 11.534 0.2767 -0.5603 -0.2675 11904TIP3 H192286 8.787 10.983 11.496 0.6065 0.7245 0.3068 11904TIP3 H292287 8.935 10.963 11.471 0.8339 1.6200 0.9149 11905TIP3 OH292288 8.364 2.713 10.731 0.1086 0.4443 -0.5448 11905TIP3 H192289 8.380 2.674 10.645 2.7490 1.8223 -0.7802 11905TIP3 H292290 8.335 2.802 10.713 -0.5014 0.3699 0.0096 11906TIP3 OH292291 7.049 0.990 10.703 0.0552 -0.0571 -0.6532 11906TIP3 H192292 6.977 1.012 10.762 0.6215 -0.6043 0.2497 11906TIP3 H292293 7.037 0.896 10.685 -0.1338 0.1069 -1.4561 11907TIP3 OH292294 4.104 3.778 11.969 0.1222 0.1689 -0.0692 11907TIP3 H192295 4.171 3.846 11.971 1.6227 -1.2756 0.8327 11907TIP3 H292296 4.152 3.696 11.962 -1.5735 -0.8918 0.0842 11908TIP3 OH292297 1.765 4.893 2.636 0.0244 -0.0069 0.0905 11908TIP3 H192298 1.742 4.857 2.551 -0.0511 1.0951 -0.3644 11908TIP3 H292299 1.848 4.852 2.658 0.6683 0.6358 -1.0852 11909TIP3 OH292300 9.178 3.401 12.034 -0.5466 1.0745 -0.3440 11909TIP3 H192301 9.108 3.463 12.014 0.3453 2.2603 0.0886 11909TIP3 H292302 9.234 3.448 12.096 -1.0291 -0.9480 1.7771 11910TIP3 OH292303 0.850 4.986 11.376 0.0319 -0.0803 -0.5436 11910TIP3 H192304 0.891 5.047 11.438 0.1427 -0.0835 -0.6132 11910TIP3 H292305 0.895 5.004 11.293 0.1868 -0.3783 -0.5240 11911TIP3 OH292306 5.159 8.400 3.464 0.0434 0.5677 -0.2879 11911TIP3 H192307 5.064 8.394 3.471 0.2351 -1.8932 1.2455 11911TIP3 H292308 5.177 8.391 3.370 -1.2122 0.5340 -0.5341 11912TIP3 OH292309 2.890 6.657 0.162 -0.1723 0.7911 -0.3039 11912TIP3 H192310 2.976 6.617 0.176 -0.8774 -0.7863 -0.2706 11912TIP3 H292311 2.829 6.584 0.169 -1.5721 1.9845 0.2196 11913TIP3 OH292312 2.604 9.859 12.223 0.9482 -0.0129 0.5599 11913TIP3 H192313 2.667 9.924 12.255 1.1024 -0.1607 0.5621 11913TIP3 H292314 2.527 9.871 12.279 0.6013 0.8316 -0.0837 11914TIP3 OH292315 5.929 5.664 9.349 0.1522 -0.4120 -0.8646 11914TIP3 H192316 5.867 5.590 9.350 0.7811 -0.9415 -0.6739 11914TIP3 H292317 5.934 5.692 9.440 -1.5072 1.0983 -1.1710 11915TIP3 OH292318 5.388 6.737 9.750 0.0984 0.2294 0.1492 11915TIP3 H192319 5.356 6.648 9.734 1.2855 -0.1241 -0.2847 11915TIP3 H292320 5.422 6.767 9.666 -2.2489 1.9565 -0.3037 11916TIP3 OH292321 0.621 10.967 10.889 0.0597 -0.2093 -0.3617 11916TIP3 H192322 0.577 10.977 10.973 0.7901 -0.3452 0.0530 11916TIP3 H292323 0.714 10.964 10.912 0.2735 -0.0642 -1.1935 11917TIP3 OH292324 10.041 3.852 2.266 -0.2959 -0.4860 0.9103 11917TIP3 H192325 10.119 3.862 2.320 -0.3098 0.8728 0.6968 11917TIP3 H292326 9.970 3.838 2.328 -0.8415 3.9539 1.5912 11918TIP3 OH292327 3.851 3.446 12.609 -0.2699 0.3635 -0.1424 11918TIP3 H192328 3.851 3.533 12.569 -0.7312 0.1380 -0.6406 11918TIP3 H292329 3.939 3.435 12.644 -0.8708 2.0766 2.2155 11919TIP3 OH292330 5.056 1.256 12.259 -0.1125 -0.1710 -0.0840 11919TIP3 H192331 5.096 1.280 12.175 2.1211 -1.0563 0.6564 11919TIP3 H292332 5.102 1.308 12.324 1.4167 -2.6996 1.0247 11920TIP3 OH292333 8.144 5.349 0.123 0.2789 -0.2149 -0.0816 11920TIP3 H192334 8.228 5.310 0.099 0.8028 1.1115 -0.4989 11920TIP3 H292335 8.078 5.290 0.085 1.0098 -1.2992 0.3053 11921TIP3 OH292336 6.399 1.987 3.453 -0.1694 0.3471 0.7093 11921TIP3 H192337 6.363 1.937 3.379 0.7430 0.7724 -0.0442 11921TIP3 H292338 6.488 1.955 3.462 0.0241 0.9641 1.0311 11922TIP3 OH292339 10.769 2.606 0.535 0.0854 -0.3531 -0.1042 11922TIP3 H192340 10.782 2.555 0.455 -2.5577 -0.7452 -0.3678 11922TIP3 H292341 10.791 2.545 0.606 1.5716 -0.2819 -0.4620 11923TIP3 OH292342 7.245 1.461 10.063 0.3524 -0.3917 -0.1381 11923TIP3 H192343 7.218 1.423 10.146 0.2331 -1.5833 -0.7007 11923TIP3 H292344 7.162 1.478 10.017 0.4052 0.5169 0.0787 11924TIP3 OH292345 2.964 8.891 11.602 -0.5389 0.2074 0.2846 11924TIP3 H192346 2.898 8.946 11.643 -1.7397 -2.0536 1.6166 11924TIP3 H292347 2.955 8.806 11.646 0.0919 -1.5554 -2.7009 11925TIP3 OH292348 6.158 3.033 10.311 0.4414 -0.7659 0.3345 11925TIP3 H192349 6.180 3.119 10.275 -2.1411 -0.4904 -0.7983 11925TIP3 H292350 6.192 3.035 10.400 3.7946 -0.0752 -0.8018 11926TIP3 OH292351 2.657 2.179 0.121 0.4985 0.0266 0.2750 11926TIP3 H192352 2.583 2.118 0.122 1.0402 -0.7043 -1.3001 11926TIP3 H292353 2.624 2.257 0.076 0.5205 -0.0828 0.0677 11927TIP3 OH292354 6.891 8.609 9.595 -0.1576 -0.4728 -0.0559 11927TIP3 H192355 6.967 8.564 9.559 0.3673 1.4069 -1.3883 11927TIP3 H292356 6.822 8.597 9.530 -1.2896 -2.6529 1.3895 11928TIP3 OH292357 5.449 5.047 12.842 -0.3078 0.6772 0.0127 11928TIP3 H192358 5.461 5.132 12.799 -0.1880 0.0527 -1.2154 11928TIP3 H292359 5.376 5.062 12.903 0.0353 1.7866 0.1792 11929TIP3 OH292360 0.347 3.534 1.191 0.6520 0.2362 -0.1971 11929TIP3 H192361 0.254 3.528 1.214 -0.0974 2.2430 -2.3065 11929TIP3 H292362 0.352 3.503 1.101 2.0037 0.3736 -0.1946 11930TIP3 OH292363 7.721 2.841 10.569 0.0063 -0.0612 0.0650 11930TIP3 H192364 7.628 2.863 10.570 -0.1014 -0.3991 2.2252 11930TIP3 H292365 7.734 2.796 10.485 -2.3471 -2.1981 0.7198 11931TIP3 OH292366 3.124 10.550 0.536 0.1887 0.6208 0.4405 11931TIP3 H192367 3.098 10.635 0.572 -1.1332 0.0149 0.9529 11931TIP3 H292368 3.218 10.546 0.552 -0.2948 0.4072 3.8402 11932TIP3 OH292369 7.620 6.714 0.395 -0.0455 -0.4389 0.3018 11932TIP3 H192370 7.610 6.655 0.321 -1.8936 1.6488 -1.2615 11932TIP3 H292371 7.544 6.696 0.451 -3.7732 3.5171 -2.7249 11933TIP3 OH292372 7.502 4.683 10.186 -0.0717 -0.1004 0.0333 11933TIP3 H192373 7.500 4.697 10.281 1.1130 1.0983 -0.0769 11933TIP3 H292374 7.586 4.639 10.170 1.5545 2.9296 -0.7341 11934TIP3 OH292375 9.939 9.276 10.192 -0.0682 0.4432 -0.3082 11934TIP3 H192376 9.977 9.189 10.181 -1.9177 -0.5532 0.5950 11934TIP3 H292377 9.932 9.311 10.103 0.0098 -0.6646 -0.7619 11935TIP3 OH292378 1.283 2.180 10.915 -0.1343 -0.0592 1.4343 11935TIP3 H192379 1.231 2.114 10.960 0.4065 -1.2594 0.3727 11935TIP3 H292380 1.282 2.153 10.823 2.0483 0.0506 1.3192 11936TIP3 OH292381 11.294 6.875 12.182 -0.0283 -0.7727 -0.2612 11936TIP3 H192382 11.215 6.843 12.138 -0.8472 0.1598 0.4770 11936TIP3 H292383 11.311 6.960 12.141 -0.5104 -0.1248 0.8341 11937TIP3 OH292384 1.596 8.470 3.508 -0.6214 0.2229 -0.1539 11937TIP3 H192385 1.618 8.558 3.478 0.2777 -0.1389 -0.5829 11937TIP3 H292386 1.503 8.460 3.487 -0.7228 1.0557 -0.1260 11938TIP3 OH292387 9.761 1.110 1.554 -0.7238 -0.0308 0.2108 11938TIP3 H192388 9.683 1.153 1.521 -0.0890 0.7604 -0.2990 11938TIP3 H292389 9.733 1.067 1.635 -2.0788 -1.2192 -0.8505 11939TIP3 OH292390 10.705 1.965 13.148 0.3473 -0.4994 0.1265 11939TIP3 H192391 10.797 1.990 13.150 -0.1944 1.7317 0.0764 11939TIP3 H292392 10.675 1.991 13.061 -0.5258 -0.3210 0.4631 11940TIP3 OH292393 9.366 3.375 2.217 0.2696 -0.1253 -0.2521 11940TIP3 H192394 9.319 3.293 2.235 2.4803 -1.1813 1.2212 11940TIP3 H292395 9.354 3.427 2.296 -3.4143 2.3233 -2.1712 11941TIP3 OH292396 1.727 10.164 12.807 -0.8418 0.0009 0.7304 11941TIP3 H192397 1.632 10.153 12.809 -0.9466 0.8537 0.8917 11941TIP3 H292398 1.741 10.242 12.754 -0.3233 0.7037 1.8455 11942TIP3 OH292399 2.509 4.337 9.704 0.7215 -1.2458 -0.3881 11942TIP3 H192400 2.552 4.423 9.707 -0.3488 -0.5041 -2.9738 11942TIP3 H292401 2.451 4.336 9.780 -0.0984 0.8854 -0.9037 11943TIP3 OH292402 10.767 7.937 12.732 -0.3121 0.1461 -0.0099 11943TIP3 H192403 10.756 7.886 12.812 1.8103 -0.3877 -0.0008 11943TIP3 H292404 10.788 8.025 12.762 -0.4523 0.1698 0.0171 11944TIP3 OH292405 10.303 6.601 9.995 0.1949 -0.8329 -0.2626 11944TIP3 H192406 10.368 6.671 10.009 -0.6747 -0.0545 -0.0482 11944TIP3 H292407 10.352 6.520 10.010 1.1144 -0.2601 -0.0810 11945TIP3 OH292408 10.305 2.875 0.011 -0.1650 -0.0433 -0.3661 11945TIP3 H192409 10.384 2.844 0.055 -0.7588 -0.2604 0.5887 11945TIP3 H292410 10.259 2.925 0.079 0.0411 1.6779 -1.4339 11946TIP3 OH292411 4.955 3.006 10.883 -0.5163 0.2032 0.1960 11946TIP3 H192412 5.004 2.924 10.884 1.0419 1.1073 0.0234 11946TIP3 H292413 4.904 3.003 10.802 -1.6051 -1.2051 0.8886 11947TIP3 OH292414 11.479 6.923 10.175 0.4639 0.5496 0.4154 11947TIP3 H192415 11.416 6.863 10.137 0.9246 1.2052 -1.4873 11947TIP3 H292416 11.552 6.867 10.203 1.0088 0.1805 -1.5711 11948TIP3 OH292417 8.157 4.978 12.040 -0.1261 0.2543 -0.4777 11948TIP3 H192418 8.186 4.918 11.972 -0.6181 0.9669 -1.3487 11948TIP3 H292419 8.218 5.051 12.035 0.6429 -0.2878 0.7716 11949TIP3 OH292420 8.571 2.718 9.784 -0.4737 0.0490 0.2878 11949TIP3 H192421 8.544 2.740 9.695 -2.1861 -0.6052 0.6018 11949TIP3 H292422 8.628 2.790 9.811 -0.0238 0.3171 -1.2749 11950TIP3 OH292423 4.211 4.213 4.185 0.0602 0.7798 -0.4055 11950TIP3 H192424 4.229 4.305 4.204 -2.9856 1.2491 0.7145 11950TIP3 H292425 4.188 4.211 4.092 1.0015 0.9556 -0.6536 11951TIP3 OH292426 5.277 8.803 10.868 -0.1349 -0.2857 0.7177 11951TIP3 H192427 5.223 8.741 10.819 -0.3023 0.6919 -0.3863 11951TIP3 H292428 5.236 8.807 10.954 -0.2020 -1.5846 0.7592 11952TIP3 OH292429 2.020 6.201 11.054 0.2599 -0.3065 -0.1114 11952TIP3 H192430 1.970 6.259 10.996 0.8845 0.3183 -0.0441 11952TIP3 H292431 1.970 6.120 11.056 -1.1289 0.5124 0.4752 11953TIP3 OH292432 7.942 2.183 10.175 -0.3516 0.1502 0.1018 11953TIP3 H192433 8.022 2.140 10.204 -0.5733 0.4134 1.1578 11953TIP3 H292434 7.877 2.160 10.242 -0.8006 1.0551 -0.0098 11954TIP3 OH292435 5.625 5.616 9.580 0.2391 0.3428 -0.6177 11954TIP3 H192436 5.570 5.643 9.653 1.6973 -1.0340 1.0976 11954TIP3 H292437 5.586 5.657 9.503 -2.8054 -0.1213 0.5536 11955TIP3 OH292438 6.594 6.594 0.545 0.8531 0.0486 0.4078 11955TIP3 H192439 6.575 6.519 0.488 0.3017 0.5516 -0.0814 11955TIP3 H292440 6.508 6.624 0.574 0.8389 2.0215 -1.4039 11956TIP3 OH292441 10.567 3.653 10.227 -0.5107 0.2673 0.3195 11956TIP3 H192442 10.515 3.573 10.231 -1.5339 0.9668 2.1018 11956TIP3 H292443 10.652 3.629 10.265 0.1433 -0.5947 -1.5786 11957TIP3 OH292444 6.511 2.174 10.611 -0.1817 -0.2234 0.5483 11957TIP3 H192445 6.543 2.173 10.521 0.4257 -0.6896 0.7674 11957TIP3 H292446 6.495 2.266 10.630 -0.5795 -0.1455 -0.1271 11958TIP3 OH292447 4.578 0.873 13.255 -0.6787 0.1283 0.0978 11958TIP3 H192448 4.498 0.821 13.243 -0.8528 0.2317 0.7786 11958TIP3 H292449 4.618 0.875 13.168 -0.7434 -1.0266 0.0206 11959TIP3 OH292450 8.235 9.040 10.595 -0.1335 0.4152 -0.4659 11959TIP3 H192451 8.161 9.059 10.652 0.1144 -1.5674 0.6244 11959TIP3 H292452 8.225 8.948 10.572 1.8465 0.1349 -0.4436 11960TIP3 OH292453 10.290 7.525 10.256 -0.1958 -0.2456 0.7952 11960TIP3 H192454 10.382 7.513 10.231 -0.8955 -1.0109 -1.6689 11960TIP3 H292455 10.269 7.614 10.229 -0.7729 -0.8550 -0.8997 11961TIP3 OH292456 2.090 7.723 10.780 0.1302 0.2115 -0.7689 11961TIP3 H192457 2.012 7.773 10.755 0.2367 0.6695 -0.2012 11961TIP3 H292458 2.114 7.758 10.865 1.6581 0.9094 -1.4552 11962TIP3 OH292459 5.443 3.311 13.225 0.5926 0.2686 -0.0267 11962TIP3 H192460 5.440 3.266 13.309 2.0905 -0.1243 -0.1686 11962TIP3 H292461 5.479 3.398 13.245 -1.4036 1.1313 0.0955 11963TIP3 OH292462 0.714 4.306 9.258 -0.4868 -0.0154 -0.0407 11963TIP3 H192463 0.688 4.398 9.248 1.6425 0.5427 -1.0141 11963TIP3 H292464 0.669 4.260 9.187 -0.5151 0.5278 -0.3813 11964TIP3 OH292465 8.740 8.595 3.677 0.1088 -0.4313 -0.1213 11964TIP3 H192466 8.778 8.633 3.597 0.1886 -0.7708 -0.2489 11964TIP3 H292467 8.790 8.514 3.690 0.4367 -0.1250 0.5549 11965TIP3 OH292468 5.391 4.682 13.188 0.7784 0.1970 0.0652 11965TIP3 H192469 5.310 4.640 13.216 0.5859 1.2828 1.2553 11965TIP3 H292470 5.377 4.704 13.096 0.1225 -0.5195 -0.0115 11966TIP3 OH292471 10.756 1.241 9.421 0.0204 0.9691 0.4180 11966TIP3 H192472 10.760 1.254 9.515 -2.1448 0.0386 0.7022 11966TIP3 H292473 10.675 1.285 9.394 1.2680 2.3941 -1.2669 11967TIP3 OH292474 10.234 9.190 10.647 -0.6220 0.2675 -0.0623 11967TIP3 H192475 10.142 9.194 10.621 -0.2335 1.7093 -1.3063 11967TIP3 H292476 10.239 9.243 10.726 -0.9874 -0.4987 0.4912 11968TIP3 OH292477 9.591 5.750 11.152 -0.3512 0.1116 0.1938 11968TIP3 H192478 9.639 5.820 11.197 -0.0864 0.5899 -0.7914 11968TIP3 H292479 9.629 5.748 11.064 -1.8941 0.2735 -0.5069 11969TIP3 OH292480 6.304 3.159 4.356 0.6843 0.0414 -0.7771 11969TIP3 H192481 6.221 3.113 4.351 1.0958 -1.2151 1.9302 11969TIP3 H292482 6.281 3.251 4.368 -0.2909 -0.2071 -0.6893 11970TIP3 OH292483 6.685 4.815 10.148 -0.0554 0.2022 0.2248 11970TIP3 H192484 6.698 4.900 10.107 -0.6455 0.3931 0.4187 11970TIP3 H292485 6.756 4.808 10.212 0.9099 -0.1282 -0.8527 11971TIP3 OH292486 11.036 0.851 3.009 0.5197 0.2627 -0.1285 11971TIP3 H192487 11.070 0.807 2.931 -1.5860 -1.2572 -0.2811 11971TIP3 H292488 11.062 0.796 3.082 -0.3942 -0.1726 -0.1181 11972TIP3 OH292489 2.318 4.108 11.001 0.2291 -0.0310 0.2414 11972TIP3 H192490 2.403 4.067 10.984 0.1590 -1.0487 2.0611 11972TIP3 H292491 2.280 4.120 10.915 1.3740 -1.4415 -0.5210 11973TIP3 OH292492 9.383 10.492 0.315 -0.3520 0.0228 -0.1331 11973TIP3 H192493 9.391 10.562 0.251 -2.3991 -0.2010 -0.6974 11973TIP3 H292494 9.303 10.446 0.291 -0.5108 -0.8433 1.8434 11974TIP3 OH292495 6.588 9.214 2.511 0.1235 -0.1037 -0.3653 11974TIP3 H192496 6.514 9.204 2.451 -0.8282 0.4496 0.6908 11974TIP3 H292497 6.606 9.126 2.542 -1.1889 -0.0506 0.6280 11975TIP3 OH292498 1.508 10.227 11.849 0.3784 0.5029 -0.0352 11975TIP3 H192499 1.599 10.250 11.833 0.6683 1.8333 2.8496 11975TIP3 H292500 1.458 10.303 11.819 -0.0747 -0.9603 -3.3479 11976TIP3 OH292501 5.770 4.270 12.544 -0.4953 0.8306 -0.1472 11976TIP3 H192502 5.789 4.233 12.457 -0.3691 0.0756 0.1981 11976TIP3 H292503 5.696 4.220 12.576 0.5215 -0.0586 0.8993 11977TIP3 OH292504 3.383 1.637 10.818 -0.1844 0.2669 -0.5398 11977TIP3 H192505 3.464 1.591 10.796 -0.9316 -0.7606 -1.2895 11977TIP3 H292506 3.389 1.719 10.770 2.2210 2.1479 2.6420 11978TIP3 OH292507 2.972 10.722 9.659 -0.3081 -0.2333 -0.2420 11978TIP3 H192508 3.004 10.806 9.693 0.1211 -0.7160 0.5959 11978TIP3 H292509 2.890 10.744 9.615 0.6434 0.8758 -1.5372 11979TIP3 OH292510 9.134 3.349 10.835 -0.2260 0.3173 0.6564 11979TIP3 H192511 9.073 3.385 10.771 0.6975 0.6562 -0.0458 11979TIP3 H292512 9.088 3.272 10.870 -1.0035 0.4915 0.0520 11980TIP3 OH292513 11.296 0.825 11.908 0.5527 0.2704 0.1188 11980TIP3 H192514 11.368 0.874 11.948 0.6255 0.2967 -0.0436 11980TIP3 H292515 11.336 0.742 11.881 0.9614 0.9723 -1.5828 11981TIP3 OH292516 7.103 2.830 11.795 0.2107 -0.1827 0.0638 11981TIP3 H192517 7.186 2.852 11.838 1.7291 -0.1825 -2.6276 11981TIP3 H292518 7.037 2.877 11.846 2.1516 1.8664 0.8948 11982TIP3 OH292519 0.075 6.111 12.064 0.5082 -0.5188 0.1689 11982TIP3 H192520 0.023 6.083 12.139 0.7215 0.8722 0.8567 11982TIP3 H292521 0.140 6.171 12.100 0.0603 0.8538 -1.2309 11983TIP3 OH292522 2.462 6.004 12.078 0.2787 0.1850 -0.3325 11983TIP3 H192523 2.493 5.940 12.141 -0.8795 -0.1890 -0.1229 11983TIP3 H292524 2.536 6.016 12.018 0.5357 -1.3146 -0.3575 11984TIP3 OH292525 4.005 2.046 11.998 -0.1277 -0.5214 0.0855 11984TIP3 H192526 4.061 2.099 12.056 2.1291 -0.5415 -1.8951 11984TIP3 H292527 3.965 1.981 12.056 2.4123 -0.8906 1.5757 11985TIP3 OH292528 3.752 5.007 12.431 0.1414 -0.3593 -0.6395 11985TIP3 H192529 3.661 4.997 12.460 0.0218 -0.7644 -1.1485 11985TIP3 H292530 3.758 5.098 12.403 -0.4843 -0.6772 -1.8729 11986TIP3 OH292531 3.146 10.603 11.444 -0.1677 -0.6342 -0.3444 11986TIP3 H192532 3.073 10.632 11.499 1.1999 1.1084 0.6330 11986TIP3 H292533 3.126 10.511 11.424 -2.4404 -0.3122 0.1544 11987TIP3 OH292534 0.828 1.339 10.061 -0.0686 0.1844 0.6145 11987TIP3 H192535 0.871 1.390 9.992 0.2992 0.3680 0.9779 11987TIP3 H292536 0.877 1.359 10.140 0.2855 -0.9674 0.7123 11988TIP3 OH292537 2.100 3.727 2.229 -0.1778 0.3543 -0.3763 11988TIP3 H192538 2.143 3.804 2.267 0.0429 0.6419 -1.1940 11988TIP3 H292539 2.159 3.654 2.249 0.2047 0.5918 -0.6246 11989TIP3 OH292540 9.542 1.175 12.549 0.7368 0.2449 0.0364 11989TIP3 H192541 9.609 1.211 12.607 -0.1341 0.5382 0.8775 11989TIP3 H292542 9.502 1.104 12.599 -0.5691 1.0183 0.1491 11990TIP3 OH292543 6.963 5.064 12.949 0.0386 0.6141 0.5485 11990TIP3 H192544 6.963 5.102 12.861 1.5740 -0.3345 0.0993 11990TIP3 H292545 7.024 4.990 12.943 -0.8326 -0.2673 2.0829 11991TIP3 OH292546 4.914 3.293 13.569 0.0069 0.0896 -0.0641 11991TIP3 H192547 4.835 3.345 13.554 0.5049 0.8407 -0.1311 11991TIP3 H292548 4.897 3.211 13.523 -0.0039 0.9390 -1.6235 11992TIP3 OH292549 6.637 0.500 11.317 0.2416 -0.3937 -0.0477 11992TIP3 H192550 6.675 0.554 11.387 0.6742 0.2972 -0.8039 11992TIP3 H292551 6.606 0.422 11.362 1.9444 -0.6773 0.7142 11993TIP3 OH292552 3.267 4.165 3.162 -0.1966 0.3026 -0.2828 11993TIP3 H192553 3.299 4.177 3.252 -0.2343 -2.9705 0.3065 11993TIP3 H292554 3.346 4.165 3.109 -0.0804 1.2531 -0.1259 11994TIP3 OH292555 7.486 0.004 10.840 -0.6455 0.2358 -0.2834 11994TIP3 H192556 7.482 -0.026 10.750 -0.5784 1.0303 -0.5582 11994TIP3 H292557 7.435 0.085 10.841 -0.9954 0.0213 0.4822 11995TIP3 OH292558 4.870 3.770 10.741 0.6338 -0.3570 -0.1889 11995TIP3 H192559 4.830 3.857 10.734 0.5253 -0.3499 0.4532 11995TIP3 H292560 4.956 3.780 10.700 0.6850 0.1014 0.0182 11996TIP3 OH292561 1.369 10.315 2.226 -0.5794 -0.4650 -0.5788 11996TIP3 H192562 1.442 10.267 2.187 -0.5532 -0.8485 -0.0737 11996TIP3 H292563 1.404 10.348 2.309 -0.7206 0.0848 -0.7394 11997TIP3 OH292564 1.676 5.796 0.656 0.9050 0.0883 -0.0835 11997TIP3 H192565 1.632 5.803 0.740 0.3685 -0.4802 -0.3050 11997TIP3 H292566 1.756 5.847 0.666 1.5335 -1.0832 1.2334 11998TIP3 OH292567 7.937 6.085 0.285 -0.0570 0.2269 -0.0831 11998TIP3 H192568 7.885 6.121 0.356 -1.8493 0.0407 -1.2372 11998TIP3 H292569 7.959 6.160 0.230 0.5758 0.2527 0.2025 11999TIP3 OH292570 4.345 11.605 1.195 0.9401 -0.5019 0.3355 11999TIP3 H192571 4.405 11.546 1.240 0.8870 0.4530 1.7490 11999TIP3 H292572 4.314 11.664 1.264 0.6555 0.8870 -0.9183 12000TIP3 OH292573 4.043 5.279 12.871 0.9173 -0.3583 0.9138 12000TIP3 H192574 4.007 5.279 12.782 5.3165 -0.5850 -1.1505 12000TIP3 H292575 4.056 5.371 12.892 1.5370 -0.3414 0.4884 12001TIP3 OH292576 7.903 9.209 12.146 -0.3407 0.1464 -0.2862 12001TIP3 H192577 7.910 9.125 12.191 0.2690 1.0747 1.4189 12001TIP3 H292578 7.959 9.200 12.069 0.2355 -0.7805 0.2289 12002TIP3 OH292579 4.810 4.546 1.745 -0.4900 0.5928 1.0413 12002TIP3 H192580 4.889 4.571 1.793 -0.9183 2.0125 1.0584 12002TIP3 H292581 4.830 4.566 1.653 -0.7372 0.7458 1.0183 12003TIP3 OH292582 3.802 3.083 9.302 -0.0740 -0.6874 0.0831 12003TIP3 H192583 3.753 3.002 9.309 -1.7002 0.1664 -0.8956 12003TIP3 H292584 3.817 3.094 9.208 -1.4568 0.9907 0.0046 12004TIP3 OH292585 5.781 7.284 10.714 0.0953 -0.0269 -0.1354 12004TIP3 H192586 5.722 7.335 10.769 -2.7074 -0.3807 -2.5660 12004TIP3 H292587 5.792 7.336 10.635 1.8892 -0.6586 -0.3364 12005TIP3 OH292588 10.691 6.731 12.869 0.3875 -0.1097 -0.1274 12005TIP3 H192589 10.613 6.692 12.829 0.7432 0.1285 -1.0796 12005TIP3 H292590 10.668 6.740 12.961 -0.5589 -0.4293 -0.3160 12006TIP3 OH292591 11.531 11.078 1.495 -0.0354 0.2669 0.0308 12006TIP3 H192592 11.624 11.073 1.518 -0.0188 0.1037 -0.0677 12006TIP3 H292593 11.515 11.171 1.481 0.2249 0.2561 -0.3844 12007TIP3 OH292594 8.388 3.377 12.038 -0.4052 -0.2630 -0.1403 12007TIP3 H192595 8.370 3.458 11.991 -0.5371 -0.3324 -0.2116 12007TIP3 H292596 8.330 3.380 12.114 -0.2404 -0.1817 -0.0170 12008TIP3 OH292597 6.359 2.285 11.252 0.0063 -0.4122 0.1245 12008TIP3 H192598 6.419 2.281 11.178 -0.6539 0.0590 -0.4482 12008TIP3 H292599 6.371 2.201 11.297 1.3215 -0.1937 0.2162 12009TIP3 OH292600 4.255 10.842 0.265 0.2623 -0.6274 -0.2447 12009TIP3 H192601 4.271 10.897 0.189 -1.1868 -0.8148 -0.7262 12009TIP3 H292602 4.204 10.768 0.231 -3.9404 1.1760 1.3983 12010TIP3 OH292603 5.988 7.918 1.028 0.1912 -0.7165 0.5700 12010TIP3 H192604 6.031 7.877 1.103 0.2836 -0.3606 0.7104 12010TIP3 H292605 5.915 7.967 1.066 -1.0454 -2.2156 0.2452 12011TIP3 OH292606 9.949 6.279 1.229 -0.0358 0.0316 -0.7336 12011TIP3 H192607 10.031 6.299 1.182 -0.5503 0.4592 -1.4656 12011TIP3 H292608 9.948 6.184 1.236 0.3135 -0.0042 -1.1162 12012TIP3 OH292609 6.074 5.835 1.972 0.3975 -0.3951 0.0221 12012TIP3 H192610 6.058 5.867 2.061 0.4384 -0.2017 -0.0391 12012TIP3 H292611 5.987 5.832 1.932 0.4008 -0.2849 0.0044 12013TIP3 OH292612 6.333 2.098 3.708 -0.2806 -0.5509 0.0288 12013TIP3 H192613 6.388 2.041 3.761 1.4036 0.1713 -0.8739 12013TIP3 H292614 6.362 2.084 3.618 -2.2867 -0.8941 -0.6253 12014TIP3 OH292615 4.611 5.742 2.195 0.3299 -0.0654 0.4300 12014TIP3 H192616 4.677 5.784 2.140 0.3047 -0.8492 -0.2151 12014TIP3 H292617 4.581 5.811 2.254 0.1454 0.8802 -0.7375 12015TIP3 OH292618 3.544 4.530 10.858 -0.0961 0.6286 0.1866 12015TIP3 H192619 3.630 4.568 10.845 1.2308 -2.2376 -0.3417 12015TIP3 H292620 3.540 4.513 10.953 -0.6281 1.8481 0.3992 12016TIP3 OH292621 7.434 6.430 10.413 0.0139 0.1564 -0.5089 12016TIP3 H192622 7.446 6.434 10.318 0.0142 -1.9999 -0.6430 12016TIP3 H292623 7.424 6.337 10.432 0.0028 0.5462 1.6194 12017TIP3 OH292624 11.067 11.415 10.326 -0.6204 0.1915 -0.0207 12017TIP3 H192625 11.037 11.503 10.351 -1.8733 -0.3889 0.6093 12017TIP3 H292626 11.160 11.414 10.348 -0.6341 1.2885 0.1601 12018TIP3 OH292627 4.151 7.940 11.407 -0.1453 -0.1345 0.7054 12018TIP3 H192628 4.061 7.910 11.419 -0.1050 -0.5014 0.1340 12018TIP3 H292629 4.146 8.035 11.415 -1.3618 0.3558 -3.5088 12019TIP3 OH292630 9.783 0.124 10.626 0.1921 0.3291 -0.3974 12019TIP3 H192631 9.745 0.037 10.633 -0.5810 0.6702 -0.2871 12019TIP3 H292632 9.762 0.166 10.710 -3.2061 2.1010 -1.9330 12020TIP3 OH292633 1.165 8.135 9.133 -0.0535 0.1989 -0.7061 12020TIP3 H192634 1.151 8.199 9.202 -2.1187 0.3769 -1.1991 12020TIP3 H292635 1.134 8.178 9.053 0.5873 -0.6335 -1.4267 12021TIP3 OH292636 8.415 9.977 10.503 0.3756 0.4431 0.0861 12021TIP3 H192637 8.358 9.923 10.447 0.4013 0.9408 -0.4239 12021TIP3 H292638 8.441 9.918 10.573 0.9373 -0.4160 -0.8170 12022TIP3 OH292639 6.122 1.606 2.998 0.4327 0.2471 -0.2025 12022TIP3 H192640 6.164 1.691 2.980 0.4886 0.2697 0.0362 12022TIP3 H292641 6.127 1.560 2.914 1.5590 -0.0197 -0.0082 12023TIP3 OH292642 7.184 2.905 1.746 -0.0699 0.0198 0.1068 12023TIP3 H192643 7.185 2.912 1.842 -2.6710 -3.5542 0.5813 12023TIP3 H292644 7.154 2.991 1.716 1.0605 1.3182 2.4031 12024TIP3 OH292645 2.769 0.382 10.570 -0.5762 -0.0430 0.1940 12024TIP3 H192646 2.829 0.321 10.528 0.9525 0.8726 0.9563 12024TIP3 H292647 2.727 0.331 10.639 1.4052 -0.0818 1.4714 12025TIP3 OH292648 5.195 4.214 9.975 0.0466 0.5587 0.0917 12025TIP3 H192649 5.143 4.270 10.033 -2.5717 -2.8488 1.3530 12025TIP3 H292650 5.148 4.217 9.891 -0.3305 0.0327 0.2755 12026TIP3 OH292651 1.561 8.960 0.566 0.4251 0.6743 0.1416 12026TIP3 H192652 1.653 8.944 0.586 0.1993 0.1946 0.8424 12026TIP3 H292653 1.541 9.043 0.611 0.5259 0.7915 -0.0321 12027TIP3 OH292654 8.530 4.103 12.039 0.6275 -0.0037 -0.0976 12027TIP3 H192655 8.519 4.195 12.012 -1.4655 -0.3097 -0.4565 12027TIP3 H292656 8.534 4.055 11.956 -0.7555 -0.4446 0.0638 12028TIP3 OH292657 7.331 4.140 12.782 -0.1437 -0.1311 0.7876 12028TIP3 H192658 7.390 4.115 12.710 -1.4253 0.4632 -0.5074 12028TIP3 H292659 7.245 4.149 12.741 -0.1404 5.0776 1.3190 12029TIP3 OH292660 8.441 0.577 8.716 0.0143 -0.1465 -0.1240 12029TIP3 H192661 8.455 0.561 8.809 -0.1806 0.0281 -0.0654 12029TIP3 H292662 8.515 0.534 8.673 1.4593 1.7927 0.2612 12030TIP3 OH292663 6.253 5.290 11.336 0.2282 -0.2325 -0.3223 12030TIP3 H192664 6.289 5.377 11.347 0.9655 -0.7220 1.7369 12030TIP3 H292665 6.230 5.284 11.244 1.6898 1.5377 -0.8554 12031TIP3 OH292666 2.776 4.438 10.322 0.0809 -0.4315 -0.1005 12031TIP3 H192667 2.769 4.521 10.275 1.5318 -0.0949 0.2334 12031TIP3 H292668 2.741 4.373 10.260 -0.3362 0.3147 -0.6672 12032TIP3 OH292669 5.624 6.177 8.980 -0.4094 -0.5429 0.1469 12032TIP3 H192670 5.536 6.190 8.944 -0.2827 0.8941 0.3019 12032TIP3 H292671 5.666 6.118 8.918 -0.7463 0.5820 -1.2095 12033TIP3 OH292672 9.901 8.945 12.322 0.2470 0.2520 -0.4029 12033TIP3 H192673 9.904 9.033 12.361 -0.2458 0.4657 -0.8354 12033TIP3 H292674 9.811 8.916 12.337 0.3230 -0.0529 -0.5450 12034TIP3 OH292675 10.382 3.160 12.167 0.8098 -0.6277 -0.1841 12034TIP3 H192676 10.431 3.153 12.249 -2.0496 -0.0095 1.7117 12034TIP3 H292677 10.357 3.070 12.146 -0.5202 -0.5716 1.0349 12035TIP3 OH292678 4.218 7.347 2.936 0.0453 1.0176 -0.7275 12035TIP3 H192679 4.143 7.317 2.987 0.8894 0.9800 0.5381 12035TIP3 H292680 4.233 7.278 2.873 -2.0808 1.8287 -2.2445 12036TIP3 OH292681 3.482 4.179 10.363 -0.2193 -0.3548 -0.3650 12036TIP3 H192682 3.464 4.249 10.301 -2.5330 -1.9515 -1.6800 12036TIP3 H292683 3.522 4.222 10.438 -0.2247 2.1184 -1.6856 12037TIP3 OH292684 5.511 5.941 11.298 -0.3729 0.4151 -0.0159 12037TIP3 H192685 5.489 5.912 11.210 -1.4545 2.3288 -0.4271 12037TIP3 H292686 5.590 5.892 11.321 -1.1961 -1.5778 -1.2415 12038TIP3 OH292687 4.192 4.080 9.728 -0.0391 -0.2668 -0.2448 12038TIP3 H192688 4.112 4.130 9.712 0.7213 0.6837 -1.2108 12038TIP3 H292689 4.161 3.996 9.761 -1.3552 1.0856 2.3154 12039TIP3 OH292690 8.042 2.912 12.266 -0.4327 0.0808 0.3015 12039TIP3 H192691 7.974 2.971 12.234 0.9679 0.9694 -1.1531 12039TIP3 H292692 8.045 2.841 12.203 -0.1173 -0.0272 0.4334 12040TIP3 OH292693 6.901 11.478 9.827 0.0639 -0.1699 0.0733 12040TIP3 H192694 6.820 11.461 9.779 0.6415 0.0409 -1.0019 12040TIP3 H292695 6.923 11.394 9.867 -0.7315 -0.2048 0.4619 12041TIP3 OH292696 9.490 3.439 10.185 0.8988 -0.3483 0.6376 12041TIP3 H192697 9.458 3.350 10.196 1.2366 -0.3197 2.0680 12041TIP3 H292698 9.526 3.462 10.271 2.1335 0.6377 -0.1159 12042TIP3 OH292699 0.906 11.404 9.091 -0.6476 0.1693 -0.4338 12042TIP3 H192700 0.957 11.454 9.028 -1.3857 1.8282 0.2473 12042TIP3 H292701 0.822 11.389 9.047 -0.2496 -0.9847 -0.8442 12043TIP3 OH292702 9.354 6.846 12.465 -0.4509 -0.2945 -0.2488 12043TIP3 H192703 9.294 6.784 12.508 1.7297 -3.0321 -0.8769 12043TIP3 H292704 9.374 6.805 12.381 2.4906 0.3149 0.0628 12044TIP3 OH292705 4.059 8.871 0.948 0.4106 0.2672 0.2034 12044TIP3 H192706 4.059 8.804 1.017 0.6912 0.4330 0.3684 12044TIP3 H292707 3.967 8.891 0.933 0.3640 1.4997 1.7865 12045TIP3 OH292708 5.135 10.126 9.971 -0.3746 0.4460 0.0386 12045TIP3 H192709 5.048 10.101 10.004 0.1583 -0.8788 0.4946 12045TIP3 H292710 5.141 10.220 9.990 -1.6829 0.5541 0.0452 12046TIP3 OH292711 8.312 6.295 9.161 0.5550 0.0656 -0.4744 12046TIP3 H192712 8.326 6.207 9.197 1.7782 0.1453 -0.7138 12046TIP3 H292713 8.340 6.354 9.230 -0.6773 0.3055 -0.1442 12047TIP3 OH292714 3.736 11.255 10.721 0.0488 0.1019 0.0554 12047TIP3 H192715 3.793 11.182 10.700 -0.0647 0.4838 -1.6883 12047TIP3 H292716 3.666 11.252 10.655 -0.8327 0.8493 0.9088 12048TIP3 OH292717 7.443 0.643 0.383 0.0266 -0.4379 -0.1082 12048TIP3 H192718 7.456 0.551 0.363 1.1595 -0.1914 -0.6060 12048TIP3 H292719 7.424 0.683 0.298 1.6816 0.1105 -0.2591 12049TIP3 OH292720 2.857 9.642 10.379 0.4519 0.5550 -0.2382 12049TIP3 H192721 2.809 9.563 10.406 -1.7364 1.3209 -1.5701 12049TIP3 H292722 2.829 9.710 10.441 1.5932 0.5271 0.3297 12050TIP3 OH292723 3.180 3.048 11.282 -0.2044 1.2168 -0.1476 12050TIP3 H192724 3.225 3.133 11.289 -1.3785 1.8213 0.4020 12050TIP3 H292725 3.087 3.071 11.279 -0.4888 0.1353 -3.3490 12051TIP3 OH292726 2.225 5.800 13.587 0.1846 0.1275 0.4270 12051TIP3 H192727 2.177 5.722 13.558 0.9277 -1.5820 3.4282 12051TIP3 H292728 2.184 5.825 13.669 1.6803 1.2838 0.8668 12052TIP3 OH292729 4.412 8.986 8.653 0.1273 0.4992 0.2024 12052TIP3 H192730 4.454 8.907 8.620 -0.6413 -0.7396 2.0747 12052TIP3 H292731 4.484 9.042 8.682 0.6129 -0.4965 0.9634 12053TIP3 OH292732 6.359 3.171 8.593 0.7583 -0.8134 -0.1710 12053TIP3 H192733 6.331 3.188 8.683 0.5132 0.5814 -0.4941 12053TIP3 H292734 6.455 3.164 8.599 0.6705 -1.8407 0.3471 12054TIP3 OH292735 8.292 11.567 0.794 -0.1056 0.2002 0.3439 12054TIP3 H192736 8.373 11.517 0.783 0.5072 1.0235 0.9645 12054TIP3 H292737 8.248 11.526 0.868 0.0020 0.0764 0.3401 12055TIP3 OH292738 5.166 6.608 9.040 0.2588 0.1949 0.1114 12055TIP3 H192739 5.195 6.522 9.010 1.5845 1.4083 -2.4184 12055TIP3 H292740 5.239 6.666 9.019 -1.6095 2.3682 -0.7474 12056TIP3 OH292741 1.348 8.241 9.783 -0.4567 0.1634 0.0568 12056TIP3 H192742 1.312 8.159 9.748 -0.7186 0.9527 -1.6370 12056TIP3 H292743 1.310 8.248 9.871 -0.0827 -1.7262 0.4035 12057TIP3 OH292744 9.997 7.111 10.952 0.4175 -0.4063 -0.0869 12057TIP3 H192745 10.052 7.088 10.878 0.2130 0.6309 -0.5659 12057TIP3 H292746 9.981 7.205 10.944 -0.9911 -0.5732 0.3246 12058TIP3 OH292747 10.716 10.999 9.133 0.4259 0.2422 0.0413 12058TIP3 H192748 10.748 10.916 9.170 0.6627 0.0023 -0.6837 12058TIP3 H292749 10.792 11.057 9.138 0.2569 0.4174 0.5579 12059TIP3 OH292750 6.008 7.725 2.405 -0.5527 0.2684 0.2180 12059TIP3 H192751 6.022 7.767 2.319 -1.4387 -2.7776 -1.5511 12059TIP3 H292752 6.022 7.796 2.468 0.1958 2.6573 -2.4016 12060TIP3 OH292753 7.003 11.357 8.464 0.0542 -0.3654 -0.5452 12060TIP3 H192754 7.065 11.284 8.460 0.1093 -0.4521 1.1607 12060TIP3 H292755 7.056 11.435 8.447 1.4200 -0.0957 3.7254 12061TIP3 OH292756 7.346 6.817 10.709 0.3524 0.0674 0.2744 12061TIP3 H192757 7.391 6.879 10.652 0.8662 -0.0662 0.5273 12061TIP3 H292758 7.254 6.841 10.703 0.2604 -0.5882 -1.4061 12062TIP3 OH292759 8.336 0.979 1.858 -0.5925 0.2318 0.3306 12062TIP3 H192760 8.305 1.011 1.774 -1.5750 1.5017 1.1412 12062TIP3 H292761 8.263 0.996 1.918 0.0465 -0.7412 1.4180 12063TIP3 OH292762 1.343 9.070 10.550 0.1753 -0.1613 -0.0244 12063TIP3 H192763 1.439 9.071 10.550 0.1742 0.6292 0.0973 12063TIP3 H292764 1.318 9.154 10.589 -0.5713 -0.0477 -0.7085 12064TIP3 OH292765 8.212 5.885 10.950 0.1092 0.0293 -0.0947 12064TIP3 H192766 8.204 5.958 10.889 -0.9855 1.3856 1.5938 12064TIP3 H292767 8.306 5.866 10.952 0.3990 1.3070 -0.6819 12065TIP3 OH292768 0.206 9.786 11.473 -0.4688 0.4967 -0.2737 12065TIP3 H192769 0.214 9.761 11.381 0.5752 0.4840 -0.1958 12065TIP3 H292770 0.238 9.877 11.476 1.2876 -0.0938 0.3386 12066TIP3 OH292771 6.960 7.597 12.329 -0.0004 0.0052 -0.5623 12066TIP3 H192772 7.051 7.569 12.329 -0.4160 -1.4815 -1.0909 12066TIP3 H292773 6.945 7.633 12.242 0.3189 1.1558 -0.1547 12067TIP3 OH292774 1.997 0.048 1.518 -0.1860 -0.6039 0.1709 12067TIP3 H192775 1.986 0.132 1.563 -0.4798 -0.3205 -0.4085 12067TIP3 H292776 2.070 0.006 1.563 -0.5108 -0.3563 0.9400 12068TIP3 OH292777 5.026 4.288 0.096 -0.0437 0.0428 0.3862 12068TIP3 H192778 4.958 4.345 0.062 0.8301 0.6772 -0.3451 12068TIP3 H292779 5.045 4.227 0.025 -0.7996 -1.0528 1.0750 12069TIP3 OH292780 8.895 3.659 12.762 -0.7982 0.1467 0.3493 12069TIP3 H192781 8.941 3.709 12.695 3.3605 -0.7609 2.2221 12069TIP3 H292782 8.878 3.574 12.720 0.1138 0.1864 -0.1374 12070TIP3 OH292783 11.079 3.485 9.729 0.3575 0.2422 0.2000 12070TIP3 H192784 10.984 3.484 9.740 0.0512 -0.6875 -1.9243 12070TIP3 H292785 11.113 3.518 9.812 -1.7701 -0.1594 1.2994 12071TIP3 OH292786 8.123 5.236 1.469 0.1941 -0.0880 0.5165 12071TIP3 H192787 8.177 5.313 1.489 1.2307 -0.8498 0.7055 12071TIP3 H292788 8.123 5.185 1.549 -0.8381 -0.1006 0.5217 12072TIP3 OH292789 0.526 0.292 10.967 -0.2954 0.3586 0.3166 12072TIP3 H192790 0.598 0.327 11.020 -1.4735 3.5558 -0.0261 12072TIP3 H292791 0.528 0.342 10.886 -3.7830 1.7716 0.9120 12073TIP3 OH292792 3.180 2.083 13.337 -0.0223 -0.8402 0.5287 12073TIP3 H192793 3.174 2.179 13.339 0.2302 -0.8300 2.1331 12073TIP3 H292794 3.254 2.065 13.279 -0.5291 -0.0919 -0.3674 12074TIP3 OH292795 7.459 2.743 12.010 0.1363 1.1660 0.0814 12074TIP3 H192796 7.396 2.806 12.047 -0.5801 1.6677 -1.8931 12074TIP3 H292797 7.410 2.697 11.943 1.4891 0.5014 -0.4847 12075TIP3 OH292798 7.578 3.142 1.429 -0.0940 0.5092 -0.1363 12075TIP3 H192799 7.496 3.096 1.445 0.3701 -0.2156 0.2554 12075TIP3 H292800 7.641 3.100 1.488 0.8993 0.0061 -1.4905 12076TIP3 OH292801 1.955 10.671 4.420 0.1696 0.1275 -0.3617 12076TIP3 H192802 1.974 10.628 4.337 1.5807 -0.6519 0.3141 12076TIP3 H292803 1.938 10.598 4.481 0.7720 0.5990 0.3881 12077TIP3 OH292804 0.656 6.881 11.308 0.3065 0.4502 0.1731 12077TIP3 H192805 0.575 6.927 11.286 0.6635 1.3689 0.7576 12077TIP3 H292806 0.642 6.792 11.274 -0.4932 0.8984 -0.7391 12078TIP3 OH292807 5.072 9.336 11.094 0.4106 0.3363 -0.8213 12078TIP3 H192808 5.056 9.407 11.031 1.7220 0.3847 -1.1360 12078TIP3 H292809 5.166 9.321 11.089 0.5754 0.4220 1.2540 12079TIP3 OH292810 8.533 1.934 11.347 -0.3474 0.0313 -0.6808 12079TIP3 H192811 8.568 1.862 11.295 -0.7444 0.1352 -1.0929 12079TIP3 H292812 8.444 1.908 11.369 0.5297 -1.0640 1.9222 12080TIP3 OH292813 5.758 7.860 11.899 -0.2582 0.3934 -0.0757 12080TIP3 H192814 5.663 7.849 11.901 -0.1162 -1.0382 -0.1564 12080TIP3 H292815 5.777 7.917 11.973 -1.1652 0.5803 0.0277 12081TIP3 OH292816 5.281 1.488 1.462 0.1250 -0.1118 -0.3921 12081TIP3 H192817 5.222 1.432 1.513 0.2219 -2.0417 -2.2659 12081TIP3 H292818 5.353 1.508 1.522 -0.0800 -1.7634 0.4696 12082TIP3 OH292819 0.292 9.009 8.418 0.2991 0.2710 0.4150 12082TIP3 H192820 0.242 9.075 8.467 1.0465 2.1541 -1.2307 12082TIP3 H292821 0.342 9.059 8.354 1.9812 -1.8069 -0.0273 12083TIP3 OH292822 10.449 6.109 8.445 -0.2518 0.2259 -0.6109 12083TIP3 H192823 10.376 6.051 8.468 -1.2017 1.3759 -0.6292 12083TIP3 H292824 10.528 6.056 8.460 -1.0992 -1.2635 -1.2363 12084TIP3 OH292825 5.772 7.663 10.850 0.3125 0.3566 1.1721 12084TIP3 H192826 5.802 7.643 10.939 0.7886 -2.1530 0.5125 12084TIP3 H292827 5.844 7.638 10.793 -1.0030 -0.7843 -0.0904 12085TIP3 OH292828 11.258 8.923 9.463 -0.4364 -0.4137 0.1082 12085TIP3 H192829 11.238 8.904 9.372 -1.9637 -0.5278 0.4471 12085TIP3 H292830 11.287 8.839 9.500 -3.7106 -1.4155 0.6964 12086TIP3 OH292831 9.836 2.616 12.518 0.2763 0.0358 0.8393 12086TIP3 H192832 9.772 2.570 12.572 -2.7270 1.3607 -1.2410 12086TIP3 H292833 9.907 2.639 12.578 -0.5011 -2.7221 3.0116 12087TIP3 OH292834 11.190 8.733 11.329 0.5659 -0.2733 -0.2113 12087TIP3 H192835 11.191 8.768 11.418 -0.2541 2.0653 -1.0290 12087TIP3 H292836 11.098 8.714 11.311 0.4549 0.9305 -1.0932 12088TIP3 OH292837 3.980 5.705 3.353 -0.2870 -0.1126 -0.6555 12088TIP3 H192838 3.920 5.779 3.368 0.4802 0.7548 -1.7270 12088TIP3 H292839 4.010 5.716 3.263 1.3117 -0.6476 -0.2270 12089TIP3 OH292840 9.376 1.196 11.104 0.0111 -0.3468 -0.3796 12089TIP3 H192841 9.384 1.107 11.071 -0.2353 -0.0536 -1.2379 12089TIP3 H292842 9.448 1.204 11.167 -1.1867 -1.8038 1.2598 12090TIP3 OH292843 0.459 4.595 13.267 -0.0508 0.9899 -0.2505 12090TIP3 H192844 0.376 4.626 13.230 -0.6060 0.8881 0.8643 12090TIP3 H292845 0.520 4.667 13.253 -0.4873 1.3034 -0.5572 12091TIP3 OH292846 11.006 3.711 3.150 -0.2053 0.1900 0.9200 12091TIP3 H192847 10.939 3.654 3.114 -1.0149 0.5536 1.8185 12091TIP3 H292848 11.069 3.651 3.191 0.8758 -0.2460 -1.2348 12092TIP3 OH292849 1.673 1.861 10.245 -0.5821 -0.1946 -0.5057 12092TIP3 H192850 1.577 1.865 10.249 -0.5407 0.0243 1.1187 12092TIP3 H292851 1.692 1.778 10.202 -1.5224 -0.6668 -0.0461 12093TIP3 OH292852 3.647 6.954 1.132 -0.0475 -0.5274 -0.3546 12093TIP3 H192853 3.656 6.930 1.040 -1.4878 -0.0032 -0.6483 12093TIP3 H292854 3.667 6.873 1.180 1.8276 -0.5226 -1.0512 12094TIP3 OH292855 1.457 1.534 9.056 -0.4707 -0.6429 -0.2925 12094TIP3 H192856 1.514 1.504 8.986 -0.0587 -0.2091 -0.1494 12094TIP3 H292857 1.463 1.466 9.123 -0.1190 -0.5975 -0.2770 12095TIP3 OH292858 4.874 7.194 13.516 0.8302 -0.1708 -0.0154 12095TIP3 H192859 4.816 7.183 13.440 0.0709 -1.9150 0.7676 12095TIP3 H292860 4.834 7.266 13.566 1.0208 0.6085 -0.9559 12096TIP3 OH292861 4.774 7.795 3.033 -0.6722 0.2058 0.3033 12096TIP3 H192862 4.860 7.838 3.040 -0.6861 0.0363 1.9304 12096TIP3 H292863 4.780 7.743 2.953 1.2765 -0.8956 1.0845 12097TIP3 OH292864 1.225 8.951 9.817 -0.1720 -0.0631 0.0477 12097TIP3 H192865 1.159 8.929 9.751 -0.0402 0.2471 -0.1955 12097TIP3 H292866 1.285 8.877 9.817 -0.4072 -0.2518 0.1198 12098TIP3 OH292867 11.546 11.090 10.642 -0.0026 0.2769 -0.4708 12098TIP3 H192868 11.589 11.161 10.594 1.5563 0.3429 0.9200 12098TIP3 H292869 11.506 11.133 10.717 -1.6901 0.0577 -1.1924 12099TIP3 OH292870 8.769 3.901 3.222 0.0669 -0.6037 -0.2331 12099TIP3 H192871 8.694 3.865 3.268 -0.1837 0.2288 0.0236 12099TIP3 H292872 8.774 3.850 3.141 -2.5698 1.1918 -1.6483 12100TIP3 OH292873 6.799 6.968 9.603 -0.6976 0.2723 -1.0049 12100TIP3 H192874 6.846 6.912 9.541 -0.0685 -0.1575 -0.1531 12100TIP3 H292875 6.855 7.044 9.614 0.9007 -1.1297 1.5629 12101TIP3 OH292876 8.469 5.970 12.435 -0.0304 0.3422 0.0337 12101TIP3 H192877 8.488 6.048 12.383 -1.4997 0.9573 0.3538 12101TIP3 H292878 8.545 5.913 12.423 1.3232 2.0342 0.1978 12102TIP3 OH292879 11.159 6.019 10.643 -0.2622 0.1299 0.3404 12102TIP3 H192880 11.106 6.073 10.585 -0.5970 -0.7416 -0.1819 12102TIP3 H292881 11.107 6.011 10.723 -0.5833 -0.1169 0.1050 12103TIP3 OH292882 1.480 7.426 3.133 0.5433 0.3241 -0.1263 12103TIP3 H192883 1.466 7.461 3.220 1.0113 -1.6674 0.8148 12103TIP3 H292884 1.528 7.494 3.086 0.6375 1.2579 1.2897 12104TIP3 OH292885 4.186 11.194 10.832 -0.1059 0.7947 0.1940 12104TIP3 H192886 4.246 11.142 10.778 -0.3210 -1.1108 1.6914 12104TIP3 H292887 4.163 11.269 10.776 0.9432 -0.2189 -1.7103 12105TIP3 OH292888 4.669 2.334 12.715 0.0768 -0.0316 0.1586 12105TIP3 H192889 4.722 2.346 12.636 0.1744 0.8924 0.3555 12105TIP3 H292890 4.592 2.389 12.701 -0.3412 -0.5602 0.3274 12106TIP3 OH292891 3.096 7.090 12.879 -0.2308 0.4953 0.7553 12106TIP3 H192892 3.112 7.056 12.967 2.0479 -1.5732 -0.3530 12106TIP3 H292893 3.173 7.065 12.828 -2.3780 -0.4078 -2.4264 12107TIP3 OH292894 8.996 5.279 9.742 0.1077 -0.2540 0.3149 12107TIP3 H192895 8.996 5.257 9.835 0.6317 0.5991 0.5344 12107TIP3 H292896 9.015 5.373 9.740 -0.2810 -0.1812 -0.6385 12108TIP3 OH292897 7.479 8.226 2.597 0.0681 -0.0809 -0.7300 12108TIP3 H192898 7.501 8.276 2.519 1.6242 1.2951 0.5312 12108TIP3 H292899 7.520 8.274 2.669 -3.1606 0.0037 1.2698 12109TIP3 OH292900 0.913 6.826 13.521 -0.0305 0.3426 -0.4089 12109TIP3 H192901 0.905 6.917 13.548 -1.1309 0.2209 -0.2823 12109TIP3 H292902 0.989 6.793 13.570 0.4847 1.2224 -0.5895 12110TIP3 OH292903 10.465 2.084 9.607 -0.0932 0.2943 0.3218 12110TIP3 H192904 10.407 2.158 9.627 -1.0249 -0.3314 0.0177 12110TIP3 H292905 10.407 2.008 9.610 1.0388 -0.5553 1.6158 12111TIP3 OH292906 10.798 3.557 10.373 -0.2360 -0.5495 -0.1004 12111TIP3 H192907 10.827 3.471 10.344 0.0420 -0.6350 0.4308 12111TIP3 H292908 10.870 3.592 10.425 0.3188 0.6870 -1.6145 12112TIP3 OH292909 10.325 11.604 9.588 -0.4988 -0.0865 0.1802 12112TIP3 H192910 10.259 11.535 9.592 -1.2370 0.4236 -1.7992 12112TIP3 H292911 10.311 11.656 9.667 -1.1458 -1.1319 0.7757 12113TIP3 OH292912 9.302 0.807 9.345 -0.0200 0.7363 -0.1078 12113TIP3 H192913 9.215 0.808 9.385 -0.0298 1.9363 -0.1227 12113TIP3 H292914 9.316 0.716 9.318 -1.6756 0.7033 -0.9702 12114TIP3 OH292915 3.592 8.088 10.267 0.3817 0.1640 -0.1007 12114TIP3 H192916 3.595 8.006 10.316 -0.0192 2.4245 4.2724 12114TIP3 H292917 3.502 8.118 10.275 1.0858 2.2400 0.8947 12115TIP3 OH292918 8.686 0.358 0.879 -0.9284 0.0768 -0.1818 12115TIP3 H192919 8.597 0.359 0.914 -0.8001 0.7952 0.1427 12115TIP3 H292920 8.676 0.393 0.790 -0.4831 4.2930 1.1930 12116TIP3 OH292921 6.326 1.903 9.865 0.4232 -0.6893 0.5252 12116TIP3 H192922 6.292 1.961 9.797 1.1157 0.6989 1.2973 12116TIP3 H292923 6.399 1.857 9.824 1.4386 0.8316 0.5417 12117TIP3 OH292924 1.765 6.094 9.173 0.2223 0.0880 -0.0074 12117TIP3 H192925 1.742 6.022 9.114 -2.6122 0.7626 0.1304 12117TIP3 H292926 1.861 6.097 9.171 0.4787 -3.3888 -0.3271 12118TIP3 OH292927 3.220 1.041 10.164 0.3571 -1.0494 0.3584 12118TIP3 H192928 3.281 1.094 10.111 -1.2769 -0.2150 -0.7720 12118TIP3 H292929 3.205 1.093 10.242 1.9899 -1.8249 1.2556 12119TIP3 OH292930 10.354 0.888 4.339 -0.4489 -0.0461 -0.5778 12119TIP3 H192931 10.393 0.974 4.326 -0.2053 -0.2261 -1.0783 12119TIP3 H292932 10.370 0.868 4.431 0.2943 0.0577 -0.6794 12120TIP3 OH292933 6.335 9.550 12.041 -0.7291 -0.2730 -1.0241 12120TIP3 H192934 6.415 9.539 12.093 -0.9562 -3.1892 -1.1519 12120TIP3 H292935 6.266 9.561 12.106 -0.5189 0.1461 -0.8606 12121TIP3 OH292936 10.213 0.876 2.247 0.5222 0.5860 0.0845 12121TIP3 H192937 10.277 0.936 2.285 -1.8705 0.9003 4.1338 12121TIP3 H292938 10.248 0.789 2.265 1.6053 0.6943 -1.3165 12122TIP3 OH292939 4.689 3.443 9.681 0.0399 -0.1992 0.5187 12122TIP3 H192940 4.778 3.477 9.683 0.3122 -0.7963 -0.5448 12122TIP3 H292941 4.696 3.355 9.718 0.0228 -0.5060 -0.1961 12123TIP3 OH292942 5.338 0.506 10.378 -0.1765 0.5573 -0.2515 12123TIP3 H192943 5.250 0.528 10.349 -0.0580 0.0422 -1.0623 12123TIP3 H292944 5.353 0.559 10.456 -1.9286 -0.7545 1.0555 12124TIP3 OH292945 5.490 7.255 9.604 0.5417 -0.1314 -0.3472 12124TIP3 H192946 5.407 7.223 9.642 1.4626 -2.1753 0.0796 12124TIP3 H292947 5.502 7.203 9.526 1.1678 0.5685 -0.7284 12125TIP3 OH292948 1.877 2.559 1.227 -0.0612 -0.4543 -0.0728 12125TIP3 H192949 1.800 2.615 1.230 0.9244 0.9300 0.8061 12125TIP3 H292950 1.851 2.479 1.271 -0.7536 0.3682 1.0864 12126TIP3 OH292951 2.002 2.362 9.121 -0.5133 0.7566 0.7261 12126TIP3 H192952 1.914 2.331 9.099 0.3931 -0.8127 -0.8931 12126TIP3 H292953 2.036 2.397 9.039 0.9895 -0.2151 0.9057 12127TIP3 OH292954 7.547 1.399 11.688 0.7266 -0.6020 0.2559 12127TIP3 H192955 7.611 1.331 11.670 2.3076 0.5449 1.2582 12127TIP3 H292956 7.478 1.355 11.738 2.2140 -1.2981 1.7821 12128TIP3 OH292957 8.283 2.656 10.458 0.2467 0.8249 0.0350 12128TIP3 H192958 8.205 2.707 10.480 0.2941 0.6192 0.7176 12128TIP3 H292959 8.331 2.710 10.395 0.9790 2.2678 1.7617 12129TIP3 OH292960 10.503 5.965 9.441 -0.1597 0.1996 0.4106 12129TIP3 H192961 10.525 5.918 9.522 1.7296 1.1740 0.4970 12129TIP3 H292962 10.586 5.978 9.397 -0.7535 2.4641 -0.1659 12130TIP3 OH292963 11.131 2.954 8.891 0.6099 -0.2851 0.1572 12130TIP3 H192964 11.090 3.040 8.896 1.2525 -0.0370 1.4228 12130TIP3 H292965 11.066 2.894 8.929 0.2274 -0.3564 -0.5815 12131TIP3 OH292966 6.303 3.599 11.431 -0.6197 0.1792 0.0898 12131TIP3 H192967 6.267 3.518 11.396 1.3678 -0.8526 0.2725 12131TIP3 H292968 6.340 3.643 11.355 0.3077 -0.2093 0.3013 12132TIP3 OH292969 11.221 3.128 13.004 -0.4038 -0.3616 0.1351 12132TIP3 H192970 11.234 3.128 13.099 1.5641 -3.2390 -0.0037 12132TIP3 H292971 11.153 3.194 12.989 -1.0557 -0.0685 3.5413 12133TIP3 OH292972 0.206 4.422 9.902 -0.5581 -0.1727 -0.3031 12133TIP3 H192973 0.278 4.484 9.911 -1.8590 1.4126 -0.4176 12133TIP3 H292974 0.247 4.336 9.913 1.8227 0.4556 -3.0103 12134TIP3 OH292975 9.894 1.357 2.888 0.0648 0.6151 0.0117 12134TIP3 H192976 9.894 1.345 2.793 0.1480 1.9958 -0.1738 12134TIP3 H292977 9.868 1.448 2.902 2.3171 1.1651 1.1901 12135TIP3 OH292978 11.422 10.254 0.374 1.2390 0.1983 0.2633 12135TIP3 H192979 11.335 10.239 0.410 0.5821 1.7595 -0.5514 12135TIP3 H292980 11.455 10.167 0.351 0.4102 -0.5116 1.7049 12136TIP3 OH292981 6.701 10.232 12.086 0.1357 0.3245 0.7046 12136TIP3 H192982 6.707 10.312 12.034 -2.3813 0.6104 0.7324 12136TIP3 H292983 6.701 10.162 12.021 -1.1091 0.5686 0.4240 12137TIP3 OH292984 6.583 3.759 9.054 0.5517 0.4245 0.4762 12137TIP3 H192985 6.650 3.743 8.988 1.0009 -0.4748 1.1330 12137TIP3 H292986 6.505 3.784 9.004 0.3453 -2.0031 -0.5481 12138TIP3 OH292987 9.668 7.921 3.015 0.2466 0.3699 -0.8667 12138TIP3 H192988 9.724 7.927 2.938 1.9849 2.1211 0.4201 12138TIP3 H292989 9.646 8.012 3.035 0.3991 0.0211 1.0488 12139TIP3 OH292990 10.974 7.276 13.525 0.8429 0.0911 0.0229 12139TIP3 H192991 10.964 7.371 13.533 1.0548 0.1567 -0.4391 12139TIP3 H292992 11.053 7.255 13.575 0.1249 -0.0095 1.1265 12140TIP3 OH292993 1.487 9.783 9.345 -0.1248 0.3215 -0.0428 12140TIP3 H192994 1.440 9.707 9.378 -1.3062 1.5911 1.3750 12140TIP3 H292995 1.420 9.837 9.303 0.5212 0.9952 -0.2297 12141TIP3 OH292996 3.679 3.506 10.531 -0.2247 -0.1397 0.3014 12141TIP3 H192997 3.736 3.430 10.521 -2.8683 -2.3243 0.4009 12141TIP3 H292998 3.679 3.525 10.624 -0.5132 -0.8917 0.4649 12142TIP3 OH292999 6.413 1.461 13.471 -0.0028 0.1989 -0.3422 12142TIP3 H193000 6.500 1.427 13.490 0.7317 1.1544 -1.7359 12142TIP3 H293001 6.375 1.396 13.411 0.0992 0.1976 -0.4070 12143TIP3 OH293002 5.588 6.718 9.966 0.0603 -0.3175 -0.4852 12143TIP3 H193003 5.539 6.686 9.890 0.8280 -1.2154 -0.6130 12143TIP3 H293004 5.676 6.683 9.954 0.7200 1.1653 -0.1915 12144TIP3 OH293005 4.027 3.164 0.550 0.0778 -0.0267 0.0138 12144TIP3 H193006 3.986 3.080 0.571 -0.2149 -0.0861 -0.7709 12144TIP3 H293007 4.028 3.212 0.633 -3.3318 0.7472 -0.2821 12145TIP3 OH293008 1.814 1.706 9.879 -0.0950 0.5434 0.0803 12145TIP3 H193009 1.811 1.721 9.785 2.4210 -2.5518 -0.6613 12145TIP3 H293010 1.818 1.611 9.888 -1.4960 0.6425 3.4454 12146TIP3 OH293011 10.750 8.385 8.654 -0.4737 0.1230 0.3285 12146TIP3 H193012 10.705 8.416 8.575 -0.4299 0.6271 0.4962 12146TIP3 H293013 10.839 8.419 8.646 0.3103 -1.9654 -0.6463 12147TIP3 OH293014 0.511 8.245 1.133 0.4778 -0.6124 0.6759 12147TIP3 H193015 0.556 8.320 1.094 -0.6386 0.0366 0.6025 12147TIP3 H293016 0.483 8.192 1.058 -1.7230 0.6670 0.5212 12148TIP3 OH293017 9.058 4.790 11.709 -0.0960 -0.0670 -0.5359 12148TIP3 H193018 9.100 4.849 11.647 -1.1787 0.1531 -1.0884 12148TIP3 H293019 9.032 4.846 11.782 0.6722 -0.2269 -0.1332 12149TIP3 OH293020 3.716 10.563 11.670 -0.4892 -0.5930 -0.3120 12149TIP3 H193021 3.706 10.528 11.581 -1.8835 0.0767 -0.4491 12149TIP3 H293022 3.675 10.497 11.726 0.0585 -0.8426 -0.2061 12150TIP3 OH293023 10.256 4.095 1.641 0.3110 -0.2263 0.4717 12150TIP3 H193024 10.256 3.999 1.636 -2.7742 -0.3197 0.2926 12150TIP3 H293025 10.175 4.121 1.597 0.8096 2.4649 0.9793 12151TIP3 OH293026 9.530 8.206 12.314 -0.3451 -0.4693 -0.1802 12151TIP3 H193027 9.563 8.164 12.235 1.1608 0.2537 0.0394 12151TIP3 H293028 9.593 8.275 12.334 -2.3166 1.3892 -0.0541 12152TIP3 OH293029 6.690 10.436 11.914 0.2042 -0.3094 -0.0944 12152TIP3 H193030 6.747 10.494 11.863 -1.5030 0.5271 -1.1185 12152TIP3 H293031 6.632 10.397 11.849 -0.6541 -0.8543 0.9783 12153TIP3 OH293032 0.335 10.384 11.716 -0.0001 0.1963 -0.1381 12153TIP3 H193033 0.341 10.376 11.621 3.2017 0.8612 -0.1017 12153TIP3 H293034 0.241 10.375 11.735 -0.7516 0.1023 -3.3210 12154TIP3 OH293035 10.861 11.337 12.387 -0.4620 -0.1296 0.3062 12154TIP3 H193036 10.947 11.310 12.354 -1.7140 -0.0518 -3.5709 12154TIP3 H293037 10.818 11.255 12.411 0.9876 -0.0862 3.5220 12155TIP3 OH293038 11.432 8.628 11.442 0.2347 -0.1249 -0.3600 12155TIP3 H193039 11.409 8.633 11.535 -1.4142 1.1937 -0.7862 12155TIP3 H293040 11.347 8.626 11.396 0.9855 -1.7238 -1.8318 12156TIP3 OH293041 1.069 8.514 0.539 0.3028 -0.6975 0.1611 12156TIP3 H193042 0.977 8.500 0.517 -0.2289 -0.0679 1.8074 12156TIP3 H293043 1.087 8.603 0.509 0.0924 -0.4950 0.6099 12157TIP3 OH293044 8.272 5.071 11.749 0.8065 -0.5767 -0.4061 12157TIP3 H193045 8.334 5.114 11.806 -0.1732 3.1841 -1.8805 12157TIP3 H293046 8.323 5.043 11.673 1.1040 0.3387 -0.5498 12158TIP3 OH293047 9.236 9.041 10.614 0.1521 0.2729 -0.1627 12158TIP3 H193048 9.181 8.971 10.648 1.6983 -0.6253 0.6415 12158TIP3 H293049 9.284 9.073 10.690 1.9011 -0.0951 -1.0388 12159TIP3 OH293050 7.898 0.813 11.277 0.6884 0.4311 -0.1035 12159TIP3 H193051 7.935 0.888 11.325 0.6442 0.6717 -0.4405 12159TIP3 H293052 7.950 0.738 11.305 -0.7597 0.1387 2.0906 12160TIP3 OH293053 7.820 1.726 9.582 -0.2464 -0.0589 -0.3717 12160TIP3 H193054 7.759 1.668 9.627 0.9344 0.0567 1.4856 12160TIP3 H293055 7.834 1.686 9.496 -2.3193 -0.4688 -0.5599 12161TIP3 OH293056 4.184 0.756 13.440 0.7092 -0.3948 -0.4852 12161TIP3 H193057 4.276 0.780 13.453 0.5605 0.3420 -0.7471 12161TIP3 H293058 4.187 0.666 13.407 1.3057 -0.5886 0.0876 12162TIP3 OH293059 5.021 7.941 2.309 0.1353 -0.6713 -0.2617 12162TIP3 H193060 5.032 7.860 2.260 -0.1888 -1.0837 0.3367 12162TIP3 H293061 5.110 7.965 2.335 0.2609 -0.6882 -0.6706 12163TIP3 OH293062 1.442 9.500 0.622 0.1100 -0.1674 -0.6773 12163TIP3 H193063 1.425 9.584 0.664 -0.4402 0.3369 -1.8801 12163TIP3 H293064 1.532 9.508 0.589 0.8598 -0.8737 1.0610 12164TIP3 OH293065 1.163 5.055 0.961 -0.0805 0.4444 0.0695 12164TIP3 H193066 1.076 5.046 0.922 -0.4251 -1.3852 1.1217 12164TIP3 H293067 1.147 5.096 1.046 -0.0015 -0.3929 0.4963 12165TIP3 OH293068 0.494 6.636 0.385 -0.7206 -0.7960 0.0547 12165TIP3 H193069 0.442 6.659 0.308 -0.2636 0.4187 0.0837 12165TIP3 H293070 0.506 6.541 0.379 -1.5070 -0.8466 -0.8455 12166TIP3 OH293071 9.949 6.753 8.591 0.1772 -0.7393 0.5737 12166TIP3 H193072 10.037 6.725 8.616 0.1331 -0.6301 0.8476 12166TIP3 H293073 9.963 6.834 8.543 0.1296 -0.0087 1.7619 12167TIP3 OH293074 9.190 1.446 11.722 0.0059 -0.1072 0.2826 12167TIP3 H193075 9.158 1.485 11.641 -1.0095 1.5029 1.3959 12167TIP3 H293076 9.213 1.356 11.698 -2.3588 -0.3768 -1.3057 12168TIP3 OH293077 9.699 9.289 2.585 -0.1245 0.3058 -0.4267 12168TIP3 H193078 9.726 9.228 2.653 -0.0178 -0.7777 -1.4027 12168TIP3 H293079 9.770 9.353 2.581 0.9351 -0.8557 -0.9738 12169TIP3 OH293080 3.276 8.768 9.829 -0.3426 0.1041 0.2357 12169TIP3 H193081 3.292 8.720 9.910 0.7397 -0.3447 -0.2176 12169TIP3 H293082 3.322 8.851 9.842 0.3403 -0.2089 -0.1385 12170TIP3 OH293083 11.059 3.981 9.040 -0.6749 0.2756 0.3075 12170TIP3 H193084 11.052 3.886 9.035 -0.0805 0.1943 0.8022 12170TIP3 H293085 10.991 4.014 8.983 -1.9662 -0.4465 1.3727 12171TIP3 OH293086 3.909 11.245 10.951 0.0211 0.2966 0.0502 12171TIP3 H193087 3.818 11.250 10.922 -1.0008 -1.0668 2.6741 12171TIP3 H293088 3.960 11.274 10.875 -2.5449 0.6567 -1.6677 12172TIP3 OH293089 4.936 5.484 0.348 -0.5823 -0.1745 0.7648 12172TIP3 H193090 4.913 5.391 0.348 -2.7157 0.2790 -0.0399 12172TIP3 H293091 4.995 5.494 0.423 0.8463 -2.3885 0.0465 12173TIP3 OH293092 10.535 0.567 4.459 -0.0919 0.5028 0.1393 12173TIP3 H193093 10.535 0.482 4.503 -2.0396 -0.2606 -1.1753 12173TIP3 H293094 10.545 0.631 4.530 2.1833 -0.7799 1.0895 12174TIP3 OH293095 6.222 8.858 11.905 0.2273 0.2619 0.1845 12174TIP3 H193096 6.297 8.916 11.919 0.8824 -0.6598 0.6139 12174TIP3 H293097 6.164 8.875 11.979 0.1108 0.8317 -0.0391 12175TIP3 OH293098 0.845 4.032 13.227 -0.2739 -0.1102 -0.4153 12175TIP3 H193099 0.853 3.941 13.199 1.4559 -0.1158 0.0331 12175TIP3 H293100 0.816 4.079 13.148 -0.0664 -0.8594 -0.9424 12176TIP3 OH293101 11.163 5.256 8.605 0.6357 0.0892 -0.3051 12176TIP3 H193102 11.091 5.198 8.628 1.2014 -0.9766 -1.1126 12176TIP3 H293103 11.230 5.239 8.672 0.1113 1.1707 0.5189 12177TIP3 OH293104 8.700 9.449 11.959 0.4893 -0.0399 0.3070 12177TIP3 H193105 8.710 9.443 11.864 -1.9560 -0.5435 0.0122 12177TIP3 H293106 8.675 9.361 11.986 0.2561 0.3150 1.2777 12178TIP3 OH293107 9.946 2.543 10.635 -0.0542 -0.5604 0.1804 12178TIP3 H193108 9.860 2.548 10.676 -0.0889 0.0255 0.0450 12178TIP3 H293109 9.937 2.476 10.567 -0.8920 0.6849 -0.9786 12179TIP3 OH293110 5.455 3.425 10.823 0.0636 0.3335 -0.3827 12179TIP3 H193111 5.392 3.353 10.826 0.8610 -0.3592 0.8121 12179TIP3 H293112 5.540 3.382 10.809 0.4093 1.1451 -0.8456 12180TIP3 OH293113 1.529 3.177 9.563 0.3014 0.1871 -0.5095 12180TIP3 H193114 1.531 3.270 9.587 2.5406 0.4723 -1.5537 12180TIP3 H293115 1.603 3.138 9.610 -0.6956 -1.1392 0.0233 12181TIP3 OH293116 10.888 2.270 10.023 0.5311 0.1406 0.3328 12181TIP3 H193117 10.940 2.295 9.947 -0.7398 0.7377 -0.3805 12181TIP3 H293118 10.948 2.276 10.097 1.5558 0.4403 -0.4975 12182TIP3 OH293119 5.209 0.302 11.250 0.5221 0.5150 -0.0611 12182TIP3 H193120 5.227 0.343 11.166 3.7653 -2.6581 -1.1723 12182TIP3 H293121 5.151 0.228 11.230 3.1432 -1.6732 -0.0937 12183TIP3 OH293122 11.042 3.068 13.478 -0.0137 -0.3229 0.4124 12183TIP3 H193123 11.108 3.138 13.470 0.3817 -0.6945 0.4020 12183TIP3 H293124 11.078 3.010 13.545 -1.2845 0.5370 1.9182 12184TIP3 OH293125 9.784 3.413 10.297 0.6418 -0.0985 -0.0540 12184TIP3 H193126 9.740 3.425 10.213 1.0004 0.2773 -0.1971 12184TIP3 H293127 9.858 3.474 10.293 -0.5076 1.4984 1.3733 12185TIP3 OH293128 0.754 0.127 1.017 -0.3737 0.8609 -0.1444 12185TIP3 H193129 0.670 0.161 0.984 -0.3356 2.0565 0.9180 12185TIP3 H293130 0.818 0.191 0.987 -0.1591 1.2128 1.0189 12186TIP3 OH293131 11.125 1.627 1.109 0.2731 0.7065 0.1451 12186TIP3 H193132 11.206 1.575 1.105 -1.2383 -1.9918 1.7568 12186TIP3 H293133 11.140 1.689 1.180 0.4440 -0.7740 1.4423 12187TIP3 OH293134 7.718 5.577 10.985 -0.5798 -0.4249 0.1711 12187TIP3 H193135 7.749 5.578 11.075 -1.6128 -1.5708 0.5620 12187TIP3 H293136 7.631 5.615 10.989 -0.3996 0.0769 -0.4544 12188TIP3 OH293137 5.365 4.868 10.806 -0.1132 0.5748 0.2847 12188TIP3 H193138 5.350 4.924 10.881 -1.3538 0.1968 0.3503 12188TIP3 H293139 5.460 4.868 10.793 0.0800 0.9225 1.6213 12189TIP3 OH293140 4.451 9.714 0.428 -0.4706 -0.1709 0.4632 12189TIP3 H193141 4.498 9.631 0.441 -0.4319 0.1825 2.9210 12189TIP3 H293142 4.379 9.711 0.490 -1.3998 0.9949 -0.5204 12190TIP3 OH293143 6.412 7.343 9.965 0.5317 0.4155 0.0659 12190TIP3 H193144 6.386 7.419 9.912 -0.8194 0.6769 1.0263 12190TIP3 H293145 6.383 7.365 10.054 -1.6227 -1.9496 0.0794 12191TIP3 OH293146 6.313 6.743 1.082 -0.6617 0.2070 0.5937 12191TIP3 H193147 6.266 6.742 1.166 0.8073 0.8872 1.4555 12191TIP3 H293148 6.302 6.833 1.050 0.2710 0.4574 0.9482 12192TIP3 OH293149 9.238 6.396 0.615 0.0391 -0.0586 -0.2994 12192TIP3 H193150 9.200 6.360 0.695 -0.0902 -0.6955 -0.6408 12192TIP3 H293151 9.164 6.432 0.567 0.0267 -0.2532 -0.4271 12193TIP3 OH293152 10.195 1.921 10.086 0.0998 -0.1314 -0.6368 12193TIP3 H193153 10.224 1.989 10.147 1.6980 0.8430 -2.4037 12193TIP3 H293154 10.276 1.887 10.048 -0.8624 -0.4679 -2.4749 12194TIP3 OH293155 7.100 9.633 10.681 -0.5041 -0.1716 0.4501 12194TIP3 H193156 7.125 9.650 10.772 -1.2424 -0.3144 0.6889 12194TIP3 H293157 7.168 9.574 10.648 0.7360 1.2493 0.3586 12195TIP3 OH293158 0.087 10.039 12.495 -0.4200 0.0421 -0.1634 12195TIP3 H193159 0.041 10.009 12.574 -1.5111 1.5535 -0.1938 12195TIP3 H293160 0.173 9.996 12.501 -0.0082 1.0169 2.4798 12196TIP3 OH293161 3.905 5.829 0.021 0.2533 -0.3067 -0.6800 12196TIP3 H193162 3.938 5.918 0.025 -0.4732 0.0057 -1.4380 12196TIP3 H293163 3.822 5.832 0.067 1.0336 -1.0037 0.8597 12197TIP3 OH293164 8.990 5.368 2.788 -0.5646 0.8184 0.0659 12197TIP3 H193165 8.910 5.393 2.742 -0.2679 3.1908 0.6668 12197TIP3 H293166 9.001 5.437 2.854 2.4067 1.0593 -0.5499 12198TIP3 OH293167 10.159 8.556 0.888 0.7577 0.2606 0.0077 12198TIP3 H193168 10.159 8.650 0.902 1.6902 0.6128 -2.0639 12198TIP3 H293169 10.093 8.541 0.820 -0.8087 -0.8685 1.6771 12199TIP3 OH293170 8.913 1.052 9.816 -0.2116 -0.2199 -0.1779 12199TIP3 H193171 8.818 1.056 9.807 -0.0261 1.3208 -2.2579 12199TIP3 H293172 8.939 1.143 9.832 0.9518 -0.5626 -0.0398 12200TIP3 OH293173 10.472 0.412 8.602 -0.4878 1.0257 -0.0661 12200TIP3 H193174 10.391 0.409 8.653 -0.3800 0.0534 0.0668 12200TIP3 H293175 10.487 0.505 8.586 -1.9259 1.1989 -0.5576 12201TIP3 OH293176 3.531 0.452 9.989 -0.2734 -0.3821 0.1193 12201TIP3 H193177 3.560 0.503 10.064 -2.1168 -0.8871 1.2364 12201TIP3 H293178 3.513 0.517 9.921 1.4612 0.0708 0.0466 12202TIP3 OH293179 0.647 6.657 9.086 0.6010 -0.0804 -0.4920 12202TIP3 H193180 0.702 6.660 9.007 -0.5400 -1.4726 -1.3973 12202TIP3 H293181 0.708 6.635 9.157 1.4789 0.0819 -1.1737 12203TIP3 OH293182 8.607 7.130 2.881 0.0709 0.4186 -0.2856 12203TIP3 H193183 8.512 7.140 2.869 -0.1266 -0.6012 0.3213 12203TIP3 H293184 8.632 7.065 2.815 0.8490 2.6531 -2.3106 12204TIP3 OH293185 4.844 2.973 2.262 0.6350 0.0718 0.1202 12204TIP3 H193186 4.870 2.962 2.353 0.6505 -0.1814 0.0856 12204TIP3 H293187 4.919 3.015 2.220 -0.2380 2.4298 0.7289 12205TIP3 OH293188 0.123 4.248 0.370 0.5427 0.2850 -0.1597 12205TIP3 H193189 0.111 4.197 0.450 2.2808 0.8477 0.5119 12205TIP3 H293190 0.035 4.278 0.347 -0.0773 -0.4062 1.1867 12206TIP3 OH293191 7.450 3.919 9.676 -0.3292 -0.2190 0.1691 12206TIP3 H193192 7.442 3.984 9.606 0.0159 -0.4266 -0.0671 12206TIP3 H293193 7.390 3.849 9.651 1.0221 -1.0709 -0.8067 12207TIP3 OH293194 10.675 4.198 0.212 0.1356 -0.0233 0.5697 12207TIP3 H193195 10.630 4.164 0.135 0.1936 2.7543 -0.8284 12207TIP3 H293196 10.765 4.165 0.204 0.2815 0.6470 -0.9090 12208TIP3 OH293197 5.663 0.643 10.358 0.0076 -0.4072 -0.4067 12208TIP3 H193198 5.674 0.553 10.387 -0.0641 -0.0303 0.8565 12208TIP3 H293199 5.640 0.691 10.438 -0.5760 0.6162 -1.1764 12209TIP3 OH293200 7.855 8.557 12.064 0.0364 0.2097 0.3213 12209TIP3 H193201 7.898 8.584 11.983 0.7886 -1.4384 0.1187 12209TIP3 H293202 7.896 8.610 12.133 1.1414 -0.0669 -0.0991 12210TIP3 OH293203 9.578 2.600 4.555 0.4809 -0.1554 0.6922 12210TIP3 H193204 9.609 2.518 4.517 0.4028 -0.3152 0.9715 12210TIP3 H293205 9.490 2.611 4.519 1.1079 0.6621 -0.6673 12211TIP3 OH293206 0.056 1.202 11.503 -0.4663 -0.4517 0.5812 12211TIP3 H193207 0.142 1.210 11.545 0.4666 -0.9603 -1.1571 12211TIP3 H293208 0.010 1.138 11.558 0.6668 -1.0248 0.9194 12212TIP3 OH293209 9.131 7.682 1.196 0.0421 0.1123 -0.1883 12212TIP3 H193210 9.111 7.755 1.137 -1.1131 0.0658 0.1238 12212TIP3 H293211 9.189 7.720 1.262 -0.9823 0.8922 0.2791 12213TIP3 OH293212 11.123 7.771 2.135 -0.2601 0.2020 0.3620 12213TIP3 H193213 11.111 7.865 2.149 -1.6337 0.1708 -0.4696 12213TIP3 H293214 11.211 7.764 2.098 -0.1588 1.1694 0.3908 12214TIP3 OH293215 3.989 10.165 2.774 -0.1802 0.0560 -0.0422 12214TIP3 H193216 4.058 10.108 2.741 -0.4499 -0.3329 0.0562 12214TIP3 H293217 4.019 10.193 2.860 0.3168 0.7037 -0.4247 12215TIP3 OH293218 9.232 3.428 0.892 0.5223 0.6648 0.0412 12215TIP3 H193219 9.181 3.422 0.811 0.2075 0.8886 0.2218 12215TIP3 H293220 9.168 3.416 0.962 1.0782 -1.6744 0.2404 12216TIP3 OH293221 9.495 0.444 1.025 -0.0124 -0.0015 -0.4504 12216TIP3 H193222 9.409 0.440 1.066 -0.6333 2.5270 -1.3158 12216TIP3 H293223 9.545 0.507 1.077 0.9185 -0.5096 -0.6861 12217TIP3 OH293224 2.311 6.962 9.343 0.2005 0.3300 -0.3549 12217TIP3 H193225 2.298 6.877 9.302 0.5914 0.5002 -0.8408 12217TIP3 H293226 2.363 6.943 9.421 1.9784 0.3162 -1.4655 12218TIP3 OH293227 8.030 10.013 2.553 -0.2663 0.0208 0.2617 12218TIP3 H193228 8.058 10.062 2.631 -1.3813 0.3869 0.4480 12218TIP3 H293229 8.100 10.028 2.489 -0.3512 1.4883 0.4699 12219TIP3 OH293230 8.770 0.478 10.177 0.2083 -0.1497 -0.2063 12219TIP3 H193231 8.760 0.534 10.100 -1.8085 1.0596 0.8354 12219TIP3 H293232 8.717 0.400 10.157 -0.6664 0.3518 0.0728 12220TIP3 OH293233 1.510 3.595 1.069 -0.8180 0.0600 -0.5869 12220TIP3 H193234 1.588 3.651 1.074 -0.9923 0.1846 1.1156 12220TIP3 H293235 1.535 3.515 1.116 -1.9379 0.3889 0.6059 12221TIP3 OH293236 10.037 0.517 10.356 -0.5040 -0.8794 -0.3244 12221TIP3 H193237 9.992 0.600 10.370 -0.5431 -0.8160 -0.8076 12221TIP3 H293238 10.026 0.499 10.262 -0.4558 -1.4044 -0.2320 12222TIP3 OH293239 11.147 7.785 10.566 -0.0408 0.4548 -0.1774 12222TIP3 H193240 11.080 7.717 10.578 0.1692 0.0952 -0.9665 12222TIP3 H293241 11.187 7.764 10.481 -0.8850 2.3378 -1.0975 12223TIP3 OH293242 3.631 3.418 9.533 0.4922 0.3317 -0.2002 12223TIP3 H193243 3.549 3.466 9.541 -1.2689 -1.5755 -4.0427 12223TIP3 H293244 3.697 3.485 9.516 -0.7977 1.7324 0.1017 12224TIP3 OH293245 11.260 10.056 13.376 -0.3021 0.4089 -0.2844 12224TIP3 H193246 11.319 10.033 13.304 0.5264 0.6220 0.3113 12224TIP3 H293247 11.318 10.086 13.445 -1.0953 0.2588 0.4595 12225TIP3 OH293248 0.962 3.741 10.508 0.0939 -0.4328 -0.4096 12225TIP3 H193249 0.925 3.666 10.554 2.1327 -1.2731 -0.0247 12225TIP3 H293250 0.926 3.817 10.554 1.8551 -1.2188 2.5542 12226TIP3 OH293251 1.982 3.771 13.171 0.6698 -0.5810 -0.7166 12226TIP3 H193252 2.022 3.739 13.090 2.0301 -1.3591 0.2194 12226TIP3 H293253 2.055 3.810 13.220 -0.0027 -0.6586 0.3777 12227TIP3 OH293254 10.870 5.477 8.314 -0.8902 0.2018 -0.2453 12227TIP3 H193255 10.787 5.433 8.292 -1.2130 0.6780 0.0159 12227TIP3 H293256 10.899 5.516 8.232 -2.1824 2.1285 0.1662 12228TIP3 OH293257 11.072 3.037 12.067 -0.8288 -0.5710 -0.2641 12228TIP3 H193258 10.980 3.056 12.045 -0.5308 1.3697 0.0024 12228TIP3 H293259 11.122 3.081 11.999 -0.0570 -0.3019 0.4701 12229TIP3 OH293260 6.679 9.456 9.054 0.4588 0.2533 0.5328 12229TIP3 H193261 6.689 9.548 9.078 -1.9211 0.3581 1.3545 12229TIP3 H293262 6.688 9.455 8.958 3.0942 0.8740 0.6830 12230TIP3 OH293263 11.240 10.597 1.142 -0.3254 0.4245 0.2820 12230TIP3 H193264 11.189 10.662 1.095 0.5559 2.6068 2.1572 12230TIP3 H293265 11.287 10.647 1.209 0.5218 -2.1379 1.7391 12231TIP3 OH293266 4.340 9.875 8.943 0.0640 0.0104 -0.1777 12231TIP3 H193267 4.290 9.820 8.883 3.8061 -2.5849 -1.2900 12231TIP3 H293268 4.415 9.904 8.892 1.9648 0.0381 2.4061 12232TIP3 OH293269 6.164 4.199 11.066 0.1752 -0.2743 0.0325 12232TIP3 H193270 6.162 4.218 10.972 0.1287 -2.3511 -0.4464 12232TIP3 H293271 6.074 4.208 11.095 0.1633 0.2271 -0.1629 12233TIP3 OH293272 9.890 0.897 10.258 -0.5086 -0.5523 0.0498 12233TIP3 H193273 9.927 0.857 10.179 -0.3874 0.2594 -0.3104 12233TIP3 H293274 9.846 0.976 10.227 -0.6509 -0.3402 0.7731 12234TIP3 OH293275 5.502 0.426 3.438 -0.1374 -0.4012 -0.1487 12234TIP3 H193276 5.575 0.485 3.418 -0.4866 0.1700 0.2219 12234TIP3 H293277 5.427 0.484 3.453 -0.0094 -0.7867 2.3304 12235TIP3 OH293278 4.889 5.702 2.969 -0.2884 0.0901 0.1918 12235TIP3 H193279 4.982 5.686 2.955 -0.0436 0.0543 1.6256 12235TIP3 H293280 4.849 5.615 2.964 0.0541 -0.1659 1.3689 12236TIP3 OH293281 8.898 0.652 10.542 0.7299 -0.3670 0.4116 12236TIP3 H193282 8.862 0.692 10.462 -0.3253 -0.8064 0.6490 12236TIP3 H293283 8.925 0.565 10.515 1.6701 -0.0305 0.2290 12237TIP3 OH293284 11.304 1.173 13.070 -0.2831 -0.6998 -0.0219 12237TIP3 H193285 11.356 1.166 12.990 -0.6578 2.4961 -0.6606 12237TIP3 H293286 11.367 1.160 13.141 0.5274 -1.1097 -0.8027 12238TIP3 OH293287 1.518 1.368 9.274 -0.1619 -0.0277 0.4982 12238TIP3 H193288 1.553 1.409 9.353 -1.1440 0.8381 0.4942 12238TIP3 H293289 1.554 1.279 9.276 0.0090 0.0548 1.7981 12239TIP3 OH293290 4.404 2.737 12.943 -1.0018 -0.4091 0.1189 12239TIP3 H193291 4.430 2.829 12.950 -2.2698 0.3796 -3.2689 12239TIP3 H293292 4.482 2.688 12.969 0.6032 1.6789 -0.4635 12240TIP3 OH293293 2.081 0.796 12.302 0.7243 -0.9464 0.5017 12240TIP3 H193294 2.067 0.820 12.393 -0.9907 -1.6842 0.4809 12240TIP3 H293295 2.003 0.829 12.256 1.8400 -0.0355 -0.8277 12241TIP3 OH293296 2.073 5.883 2.002 -0.3990 0.0247 0.2944 12241TIP3 H193297 2.158 5.862 1.963 -0.2366 1.7636 -0.3983 12241TIP3 H293298 2.020 5.805 1.988 0.8770 -0.8458 0.1492 12242TIP3 OH293299 6.706 7.621 11.897 0.4437 0.2084 0.1960 12242TIP3 H193300 6.712 7.570 11.816 0.6264 0.0814 0.2900 12242TIP3 H293301 6.781 7.680 11.893 -1.0551 2.1515 -1.0677 12243TIP3 OH293302 6.549 4.586 11.931 0.1611 -0.0946 -0.4123 12243TIP3 H193303 6.579 4.662 11.882 -1.7466 0.6824 -0.4655 12243TIP3 H293304 6.472 4.617 11.978 -0.0606 -1.7381 0.3771 12244TIP3 OH293305 8.725 5.023 12.224 0.4704 -0.1925 0.0669 12244TIP3 H193306 8.755 5.036 12.314 2.2572 -0.5875 -0.4344 12244TIP3 H293307 8.764 5.095 12.174 -1.8824 1.0219 -0.1556 12245TIP3 OH293308 3.086 6.241 11.872 -0.1742 -0.3450 0.0555 12245TIP3 H193309 3.143 6.190 11.814 1.1894 -1.1090 1.9623 12245TIP3 H293310 3.041 6.176 11.926 -1.1999 0.3491 0.0632 12246TIP3 OH293311 8.837 0.668 11.654 -0.1365 0.2055 0.0934 12246TIP3 H193312 8.923 0.710 11.646 0.5926 -0.6875 2.3925 12246TIP3 H293313 8.782 0.713 11.590 2.0805 0.6314 -1.6520 12247TIP3 OH293314 6.910 1.702 13.160 0.8004 -0.3625 -0.2631 12247TIP3 H193315 6.921 1.792 13.130 0.5412 -0.0890 0.4391 12247TIP3 H293316 6.946 1.649 13.089 -0.8336 0.1872 -1.5750 12248TIP3 OH293317 0.143 0.890 11.876 0.2051 -0.0793 -0.4683 12248TIP3 H193318 0.187 0.944 11.942 0.4815 -0.2922 -0.4755 12248TIP3 H293319 0.198 0.813 11.868 1.8488 1.2325 -3.1133 12249TIP3 OH293320 1.520 3.319 9.316 -0.0713 -0.6752 0.7145 12249TIP3 H193321 1.519 3.265 9.395 -0.0299 -1.9145 -0.1107 12249TIP3 H293322 1.431 3.311 9.281 0.0607 -0.5577 0.3519 12250TIP3 OH293323 2.282 4.661 10.550 0.0675 -0.0669 -0.3222 12250TIP3 H193324 2.357 4.683 10.605 -0.3977 0.3403 0.1558 12250TIP3 H293325 2.320 4.620 10.472 0.6272 -2.6054 1.1887 12251TIP3 OH293326 8.230 10.094 2.394 0.5428 -0.0488 0.6475 12251TIP3 H193327 8.269 10.123 2.312 -0.2980 -1.6722 -0.3781 12251TIP3 H293328 8.291 10.123 2.462 2.5194 -0.8248 -0.7271 12252TIP3 OH293329 9.309 6.462 12.054 0.1020 -0.6432 -0.5834 12252TIP3 H193330 9.378 6.527 12.067 1.1282 -1.7575 -0.1446 12252TIP3 H293331 9.262 6.491 11.976 -0.5800 1.5222 0.5591 12253TIP3 OH293332 0.500 7.668 11.653 -1.1711 0.7446 0.4636 12253TIP3 H193333 0.465 7.653 11.566 -0.0756 1.9051 -0.2232 12253TIP3 H293334 0.538 7.756 11.648 -0.3295 0.4873 1.8483 12254TIP3 OH293335 5.238 3.211 11.631 0.5573 0.2125 0.0372 12254TIP3 H193336 5.228 3.207 11.726 1.4486 -0.2491 0.1239 12254TIP3 H293337 5.162 3.260 11.601 0.0548 0.0201 0.9518 12255TIP3 OH293338 9.846 1.768 9.232 -0.2515 -0.0139 -0.1611 12255TIP3 H193339 9.825 1.815 9.151 1.3760 -0.3023 -0.7867 12255TIP3 H293340 9.935 1.735 9.218 0.7003 1.2826 2.3851 12256TIP3 OH293341 11.304 6.159 9.125 -0.3502 0.1069 -0.8816 12256TIP3 H193342 11.302 6.074 9.080 -0.0989 -0.0880 -0.5313 12256TIP3 H293343 11.225 6.203 9.096 -0.9870 -0.6392 -0.3192 12257TIP3 OH293344 2.930 0.052 10.260 0.3043 -0.0977 0.1086 12257TIP3 H193345 3.007 0.064 10.205 0.9662 0.3915 1.0887 12257TIP3 H293346 2.867 0.004 10.206 0.0646 2.2252 -1.8195 12258TIP3 OH293347 10.672 5.719 9.003 0.1734 -0.2496 0.4619 12258TIP3 H193348 10.642 5.728 8.913 -0.0273 -2.6349 0.2468 12258TIP3 H293349 10.766 5.702 8.996 -0.1085 -1.9994 0.5728 12259TIP3 OH293350 1.238 6.180 9.885 -0.3744 -0.7435 0.0175 12259TIP3 H193351 1.247 6.122 9.810 -1.5642 -1.2573 0.2562 12259TIP3 H293352 1.291 6.139 9.954 -1.0230 -1.4385 0.1137 12260TIP3 OH293353 8.762 11.226 10.692 0.3697 -0.0257 0.2203 12260TIP3 H193354 8.708 11.153 10.660 -0.5108 0.8297 -0.3115 12260TIP3 H293355 8.706 11.270 10.756 0.5384 0.7155 -0.1343 12261TIP3 OH293356 4.115 5.053 0.136 -0.2753 -0.0501 -1.1936 12261TIP3 H193357 4.069 4.977 0.170 1.2795 -1.2333 -1.6036 12261TIP3 H293358 4.170 5.082 0.209 0.0034 -0.0493 -1.4029 12262TIP3 OH293359 5.168 11.171 12.585 0.1328 0.0848 0.1719 12262TIP3 H193360 5.221 11.170 12.664 0.9492 0.1118 -0.3670 12262TIP3 H293361 5.140 11.262 12.576 0.3284 0.1506 0.2333 12263TIP3 OH293362 8.413 2.424 10.552 -0.1093 0.5842 0.3279 12263TIP3 H193363 8.369 2.505 10.524 -1.3184 -0.8578 -2.2880 12263TIP3 H293364 8.368 2.399 10.632 -0.8746 1.6293 0.2440 12264TIP3 OH293365 5.847 5.717 2.357 -0.4181 -0.1499 0.4263 12264TIP3 H193366 5.893 5.691 2.437 -1.0196 -0.1633 0.7730 12264TIP3 H293367 5.772 5.768 2.388 -2.3414 -2.5741 0.0632 12265TIP3 OH293368 10.506 0.346 11.938 0.6677 0.1673 0.9727 12265TIP3 H193369 10.539 0.263 11.975 1.8862 0.5273 0.7464 12265TIP3 H293370 10.469 0.321 11.854 0.7560 -0.1973 1.0377 12266TIP3 OH293371 4.573 9.398 9.978 0.2184 0.6548 -0.4297 12266TIP3 H193372 4.655 9.357 10.006 0.2273 -0.3138 -1.7757 12266TIP3 H293373 4.587 9.418 9.886 -0.7715 1.2370 -0.4650 12267TIP3 OH293374 8.838 9.900 11.426 0.0467 0.0061 0.2431 12267TIP3 H193375 8.797 9.871 11.345 0.4391 2.2529 -0.8466 12267TIP3 H293376 8.932 9.887 11.412 0.2158 1.4871 -0.1999 12268TIP3 OH293377 4.360 6.672 10.431 -0.0674 0.2703 0.7012 12268TIP3 H193378 4.429 6.726 10.469 0.2604 -0.8391 1.7513 12268TIP3 H293379 4.279 6.720 10.450 0.1749 0.1977 2.0098 12269TIP3 OH293380 8.379 8.973 8.457 0.2666 0.1032 0.5326 12269TIP3 H193381 8.348 9.005 8.372 1.4921 0.7092 0.2796 12269TIP3 H293382 8.339 9.032 8.521 0.7285 0.7564 0.2319 12270TIP3 OH293383 10.395 3.538 9.325 -0.1095 -0.0733 0.0065 12270TIP3 H193384 10.470 3.479 9.327 -0.2311 -0.2157 0.5156 12270TIP3 H293385 10.361 3.530 9.236 0.0770 -0.5181 -0.0283 12271TIP3 OH293386 4.236 10.381 9.386 0.0589 -0.4389 0.1208 12271TIP3 H193387 4.149 10.419 9.374 -0.7905 -1.7972 1.5447 12271TIP3 H293388 4.290 10.454 9.415 -0.6813 0.3605 -0.4599 12272TIP3 OH293389 10.332 4.450 1.004 -0.0291 -0.0004 -0.6447 12272TIP3 H193390 10.265 4.453 1.073 2.1561 0.3333 1.5763 12272TIP3 H293391 10.319 4.364 0.964 -0.3193 -0.9530 1.3360 12273TIP3 OH293392 6.715 4.511 3.951 0.1556 0.0578 0.0608 12273TIP3 H193393 6.802 4.473 3.940 -0.6958 -1.4386 -2.8210 12273TIP3 H293394 6.715 4.589 3.894 -0.7453 -0.7832 -1.1600 12274TIP3 OH293395 10.824 5.184 2.466 0.0356 0.3034 0.0415 12274TIP3 H193396 10.852 5.138 2.545 0.2643 -2.7068 -1.6105 12274TIP3 H293397 10.900 5.234 2.438 0.2550 0.6221 1.1829 12275TIP3 OH293398 6.790 11.427 1.256 -0.1411 0.2019 -0.1093 12275TIP3 H193399 6.808 11.425 1.350 -2.0095 -0.6168 0.2755 12275TIP3 H293400 6.759 11.516 1.239 -1.1591 -0.0452 0.3625 12276TIP3 OH293401 4.846 7.464 13.273 0.4408 -0.4924 -0.2538 12276TIP3 H193402 4.890 7.381 13.250 0.6149 -0.7926 1.0843 12276TIP3 H293403 4.834 7.459 13.368 0.1640 0.8928 -0.2012 12277TIP3 OH293404 6.245 1.282 13.359 0.0160 0.2694 0.2463 12277TIP3 H193405 6.262 1.225 13.434 -1.5647 0.4133 0.7503 12277TIP3 H293406 6.283 1.235 13.285 1.1740 -0.1086 1.0576 12278TIP3 OH293407 0.699 2.741 10.347 -0.0465 0.0995 0.4302 12278TIP3 H193408 0.671 2.649 10.353 -1.0885 0.4636 1.4242 12278TIP3 H293409 0.702 2.771 10.438 1.5745 0.6942 0.2045 12279TIP3 OH293410 11.470 4.931 10.965 0.5923 -0.3764 -0.1232 12279TIP3 H193411 11.436 4.861 10.909 0.3401 -0.1821 -0.2141 12279TIP3 H293412 11.525 4.984 10.907 -0.0066 0.0689 -0.2924 12280TIP3 OH293413 7.714 5.550 2.365 0.4945 0.4541 0.0035 12280TIP3 H193414 7.620 5.562 2.374 0.3104 -0.1144 -1.0036 12280TIP3 H293415 7.741 5.502 2.444 -0.1427 0.1718 0.0497 12281TIP3 OH293416 10.317 11.602 0.576 0.5678 0.3100 0.4648 12281TIP3 H193417 10.248 11.582 0.639 -0.0148 2.6846 0.6572 12281TIP3 H293418 10.286 11.564 0.494 0.3692 -1.0266 1.1295 12282TIP3 OH293419 10.242 7.141 8.606 -0.5021 -0.2557 0.7951 12282TIP3 H193420 10.206 7.228 8.589 0.0954 -0.1910 -0.1957 12282TIP3 H293421 10.267 7.144 8.699 -0.4911 0.6262 0.7732 12283TIP3 OH293422 7.954 2.649 9.122 0.1180 0.6720 0.0083 12283TIP3 H193423 7.924 2.561 9.144 -0.7034 1.0542 0.4600 12283TIP3 H293424 8.029 2.635 9.064 -0.5078 -0.3173 -0.5894 12284TIP3 OH293425 9.618 8.884 9.914 -0.1552 -0.1519 -0.2571 12284TIP3 H193426 9.617 8.857 9.822 -0.3383 0.0928 -0.3297 12284TIP3 H293427 9.550 8.831 9.955 0.0153 -0.3553 -0.2359 12285TIP3 OH293428 8.787 7.755 2.322 0.1273 -0.0453 0.5178 12285TIP3 H193429 8.845 7.803 2.262 0.0840 1.2456 1.4567 12285TIP3 H293430 8.827 7.669 2.331 0.0100 -0.3594 -1.5226 12286TIP3 OH293431 9.650 2.812 10.748 -0.1202 -0.8102 -0.0470 12286TIP3 H193432 9.560 2.798 10.719 0.0995 -2.7437 0.0762 12286TIP3 H293433 9.656 2.906 10.764 -2.3368 -0.7466 0.6652 12287TIP3 OH293434 8.281 5.542 4.335 -0.5681 0.4287 0.4455 12287TIP3 H193435 8.341 5.520 4.405 -1.2167 1.2213 1.2670 12287TIP3 H293436 8.220 5.468 4.332 -0.1268 0.0667 0.2350 12288TIP3 OH293437 7.229 11.545 9.354 -0.5388 -0.1731 0.4931 12288TIP3 H193438 7.207 11.588 9.272 0.1007 0.6844 0.7571 12288TIP3 H293439 7.319 11.515 9.343 -0.7514 -0.8645 0.5603 12289TIP3 OH293440 8.548 6.232 13.518 0.2095 0.2671 0.0615 12289TIP3 H193441 8.497 6.273 13.448 1.8745 0.3823 -1.1370 12289TIP3 H293442 8.484 6.181 13.568 -0.7168 -1.7917 -2.9707 12290TIP3 OH293443 5.713 2.402 0.321 -0.0652 0.0169 0.2885 12290TIP3 H193444 5.776 2.359 0.263 -0.0971 1.1498 -0.6320 12290TIP3 H293445 5.756 2.484 0.346 -0.9823 0.6139 -0.0270 12291TIP3 OH293446 0.973 4.725 1.994 -0.3042 0.4886 0.0599 12291TIP3 H193447 0.942 4.688 2.076 0.8286 -0.0809 0.2480 12291TIP3 H293448 1.050 4.673 1.971 0.4771 1.7819 -0.4239 12292TIP3 OH293449 10.437 2.842 10.442 0.7995 0.3570 -0.4153 12292TIP3 H193450 10.424 2.751 10.467 -2.4577 1.0277 0.8121 12292TIP3 H293451 10.390 2.851 10.359 -0.7079 1.3512 0.5225 12293TIP3 OH293452 7.877 7.128 1.017 -0.4943 0.4413 0.1152 12293TIP3 H193453 7.840 7.209 0.980 -2.0038 -0.7641 -1.2113 12293TIP3 H293454 7.899 7.075 0.940 0.0145 -0.6043 0.9566 12294TIP3 OH293455 1.749 8.940 11.579 -0.3584 -0.4902 0.2465 12294TIP3 H193456 1.798 8.868 11.538 1.6966 0.5379 0.7789 12294TIP3 H293457 1.679 8.960 11.516 1.5128 -0.2689 -1.8974 12295TIP3 OH293458 7.434 11.122 10.187 0.2720 -0.5596 -0.0472 12295TIP3 H193459 7.451 11.096 10.096 -1.4051 -2.0329 -0.0030 12295TIP3 H293460 7.346 11.159 10.185 0.2073 -0.6348 0.9724 12296TIP3 OH293461 5.772 5.693 10.684 0.1166 -0.0731 -0.6259 12296TIP3 H193462 5.855 5.735 10.707 -0.5460 1.3513 -0.7679 12296TIP3 H293463 5.729 5.677 10.768 -0.0669 0.4598 -0.6150 12297TIP3 OH293464 0.592 4.119 1.487 -0.3207 0.1342 0.1499 12297TIP3 H193465 0.517 4.160 1.531 1.3058 1.0912 2.1630 12297TIP3 H293466 0.649 4.193 1.463 -0.1073 -0.5524 -1.6294 12298TIP3 OH293467 0.722 6.886 8.820 0.0051 -0.0652 -0.1208 12298TIP3 H193468 0.763 6.804 8.845 1.2545 0.4765 -0.3010 12298TIP3 H293469 0.742 6.897 8.727 -0.8593 0.0526 -0.3071 12299TIP3 OH293470 9.371 0.492 12.803 0.3459 0.0879 0.4603 12299TIP3 H193471 9.454 0.467 12.763 0.4843 -0.7960 1.2460 12299TIP3 H293472 9.316 0.519 12.730 0.3298 -2.1701 -0.4435 12300TIP3 OH293473 7.623 6.379 8.777 0.1016 -0.2009 0.1288 12300TIP3 H193474 7.640 6.470 8.751 -1.8962 -0.0556 -0.8728 12300TIP3 H293475 7.548 6.385 8.836 -0.1494 -1.2027 -0.0743 12301TIP3 OH293476 10.257 1.658 13.510 0.1383 -0.1744 0.5174 12301TIP3 H193477 10.245 1.703 13.594 0.6022 -3.2241 2.3752 12301TIP3 H293478 10.208 1.577 13.520 0.8069 -0.9473 -1.9203 12302TIP3 OH293479 7.338 5.509 11.908 -0.1240 -0.7596 -0.0720 12302TIP3 H193480 7.349 5.597 11.873 -1.4265 -1.0900 -1.4082 12302TIP3 H293481 7.423 5.488 11.946 0.5946 0.5871 -0.8342 12303TIP3 OH293482 10.459 10.940 0.041 0.5362 -0.9620 0.3168 12303TIP3 H193483 10.421 10.902 -0.038 0.7421 -2.0444 0.7226 12303TIP3 H293484 10.389 10.935 0.106 0.6542 -0.8897 0.4501 12304TIP3 OH293485 9.566 6.613 9.462 -0.2925 0.1408 -0.1976 12304TIP3 H193486 9.555 6.703 9.493 1.2178 0.8108 -1.4945 12304TIP3 H293487 9.615 6.621 9.380 0.7541 -1.9177 0.1524 12305TIP3 OH293488 2.783 0.028 13.546 -0.2923 -0.1469 0.0299 12305TIP3 H193489 2.853 0.091 13.562 1.0308 -1.3672 -0.6891 12305TIP3 H293490 2.716 0.078 13.499 0.5917 0.7753 -0.2909 12306TIP3 OH293491 7.476 8.142 9.878 -0.2226 -0.1994 -0.5324 12306TIP3 H193492 7.403 8.192 9.915 -1.5240 -1.6329 -1.0692 12306TIP3 H293493 7.547 8.206 9.870 -0.8422 0.8403 1.6036 12307TIP3 OH293494 10.917 3.529 9.503 0.2747 -0.2147 0.2047 12307TIP3 H193495 10.983 3.479 9.457 0.3982 -0.2872 0.4586 12307TIP3 H293496 10.962 3.564 9.580 0.3543 0.7938 -0.2762 12308TIP3 OH293497 9.754 9.546 10.692 -0.0568 0.2102 -0.0615 12308TIP3 H193498 9.689 9.617 10.696 0.8589 1.0638 -0.0234 12308TIP3 H293499 9.808 9.568 10.616 0.0604 -0.6115 -0.2171 12309TIP3 OH293500 10.379 1.098 11.113 0.3977 0.5064 0.5232 12309TIP3 H193501 10.330 1.025 11.150 0.6256 0.9069 1.6600 12309TIP3 H293502 10.470 1.081 11.138 0.3934 1.3967 1.1999 12310TIP3 OH293503 11.565 7.675 3.809 -0.2533 0.6204 0.0408 12310TIP3 H193504 11.475 7.686 3.841 -0.7285 0.5901 -1.2326 12310TIP3 H293505 11.568 7.728 3.729 -0.1206 -1.8161 -1.7035 12311TIP3 OH293506 2.470 5.893 13.422 -0.0719 0.4112 0.1429 12311TIP3 H193507 2.448 5.805 13.391 -1.2703 -0.2903 2.7498 12311TIP3 H293508 2.413 5.907 13.497 0.6790 3.1200 0.2964 12312TIP3 OH293509 8.573 2.363 0.760 0.0331 0.0173 0.3060 12312TIP3 H193510 8.557 2.361 0.855 0.9004 -1.4219 0.4563 12312TIP3 H293511 8.558 2.273 0.731 2.5994 -0.2777 -0.3905 12313TIP3 OH293512 7.352 5.148 2.155 -0.2513 -0.0769 -0.0788 12313TIP3 H193513 7.366 5.243 2.160 -0.7639 0.1305 -1.9752 12313TIP3 H293514 7.261 5.139 2.127 -0.7777 -1.2081 1.7763 12314TIP3 OH293515 0.328 8.923 9.392 0.0076 0.3239 0.0727 12314TIP3 H193516 0.361 9.007 9.360 -0.6275 0.9051 0.9051 12314TIP3 H293517 0.396 8.893 9.453 -0.8157 1.3936 1.5824 12315TIP3 OH293518 10.971 2.690 3.873 -0.5155 0.6452 0.5244 12315TIP3 H193519 11.000 2.599 3.865 -0.2417 0.7599 0.1869 12315TIP3 H293520 10.883 2.683 3.909 0.2498 0.3293 2.4682 12316TIP3 OH293521 10.606 8.351 11.461 -0.2418 0.1503 0.2921 12316TIP3 H193522 10.578 8.391 11.378 1.4169 -0.3736 -0.5781 12316TIP3 H293523 10.619 8.425 11.520 0.9539 0.7775 -0.7138 12317TIP3 OH293524 8.146 5.979 0.157 -0.1546 -0.3596 -0.0535 12317TIP3 H193525 8.105 6.028 0.228 -0.0892 -1.4666 0.7686 12317TIP3 H293526 8.179 5.900 0.198 0.0969 -0.9165 -1.2825 12318TIP3 OH293527 9.734 5.949 11.265 0.0681 -0.2045 -0.0042 12318TIP3 H193528 9.700 6.038 11.273 -1.7605 -0.9393 0.8257 12318TIP3 H293529 9.783 5.935 11.346 0.6913 0.1593 -0.3085 12319TIP3 OH293530 9.552 3.673 0.500 -0.5902 0.5292 -0.0096 12319TIP3 H193531 9.624 3.729 0.530 0.0568 -0.0460 -0.4541 12319TIP3 H293532 9.595 3.603 0.451 -1.0869 -1.9028 2.6990 12320TIP3 OH293533 11.566 2.134 10.799 -0.8148 0.8658 0.1148 12320TIP3 H193534 11.579 2.048 10.759 -0.4264 0.5637 0.8662 12320TIP3 H293535 11.478 2.160 10.773 -0.2137 1.1506 -1.8041 12321TIP3 OH293536 0.156 9.626 9.813 -0.1591 0.3282 -0.4063 12321TIP3 H193537 0.188 9.699 9.761 -0.2840 0.8113 0.1779 12321TIP3 H293538 0.061 9.639 9.816 -0.0911 0.7003 0.5009 12322TIP3 OH293539 10.915 0.430 1.546 0.0961 0.5618 -0.6630 12322TIP3 H193540 10.947 0.346 1.579 -0.1837 1.0493 0.9499 12322TIP3 H293541 10.822 0.414 1.527 0.2515 0.2843 -1.2092 12323TIP3 OH293542 9.696 5.624 0.944 -0.0437 0.2858 -0.2993 12323TIP3 H193543 9.644 5.686 0.893 -0.6909 -1.1408 -1.4686 12323TIP3 H293544 9.649 5.617 1.027 -0.1224 1.1353 -0.2624 12324TIP3 OH293545 1.492 5.512 9.366 0.1810 -0.1041 0.5653 12324TIP3 H193546 1.414 5.563 9.387 0.7608 0.3141 1.8088 12324TIP3 H293547 1.482 5.431 9.416 1.2990 0.6550 2.1095 12325TIP3 OH293548 7.502 8.167 1.995 -0.3649 -0.3533 -0.7934 12325TIP3 H193549 7.428 8.217 2.030 -1.8255 -2.2926 -0.9248 12325TIP3 H293550 7.501 8.086 2.045 1.2489 -0.7251 -1.3150 12326TIP3 OH293551 5.885 2.828 1.021 -0.0940 0.3777 0.0487 12326TIP3 H193552 5.895 2.834 0.926 -1.7967 1.1006 -0.1255 12326TIP3 H293553 5.971 2.853 1.056 1.1755 -1.8506 -1.2982 12327TIP3 OH293554 10.218 4.085 9.821 0.2814 -0.1773 -0.2447 12327TIP3 H193555 10.243 4.110 9.911 -0.8487 -2.2408 0.7023 12327TIP3 H293556 10.301 4.084 9.773 0.9051 1.0230 0.7392 12328TIP3 OH293557 9.310 3.577 4.526 -0.1291 0.5873 0.0967 12328TIP3 H193558 9.229 3.628 4.536 -1.1680 -0.4590 -2.2936 12328TIP3 H293559 9.293 3.520 4.451 2.1009 -1.1408 0.8193 12329TIP3 OH293560 3.953 10.802 13.097 0.4087 1.2954 0.5658 12329TIP3 H193561 3.963 10.785 13.004 0.9422 0.7884 0.7059 12329TIP3 H293562 3.962 10.897 13.106 -1.5888 1.5933 -0.1146 12330TIP3 OH293563 3.854 9.549 0.316 -0.4503 -0.6128 -0.1270 12330TIP3 H193564 3.935 9.500 0.331 -0.7994 -1.3458 -0.5640 12330TIP3 H293565 3.881 9.641 0.317 0.5449 -0.8780 -1.2063 12331TIP3 OH293566 6.833 8.276 4.132 -0.0177 -0.3539 -0.2983 12331TIP3 H193567 6.753 8.288 4.081 -1.0505 0.7446 1.4726 12331TIP3 H293568 6.895 8.338 4.094 -0.4815 -0.1809 -0.7831 12332TIP3 OH293569 9.822 6.137 9.805 0.1479 0.6674 0.2989 12332TIP3 H193570 9.911 6.124 9.840 0.5553 -0.2663 -1.0165 12332TIP3 H293571 9.768 6.150 9.883 0.8653 -2.2079 1.4122 12333TIP3 OH293572 10.425 6.308 11.969 0.0544 0.0096 -0.6144 12333TIP3 H193573 10.438 6.378 11.904 -0.1213 -1.4364 -2.2636 12333TIP3 H293574 10.512 6.294 12.007 0.1293 0.9678 -0.3933 12334TIP3 OH293575 5.609 0.710 1.820 0.0716 0.5048 0.2624 12334TIP3 H193576 5.518 0.739 1.812 0.0621 0.8904 1.6237 12334TIP3 H293577 5.622 0.653 1.744 -1.8138 -0.8735 0.8905 12335TIP3 OH293578 1.495 3.546 11.749 0.6375 0.1954 0.1226 12335TIP3 H193579 1.566 3.500 11.703 -0.9845 -2.2450 -0.1332 12335TIP3 H293580 1.482 3.495 11.829 -1.8065 -0.3784 -0.5743 12336TIP3 OH293581 1.547 4.644 11.618 0.7316 -1.0439 0.3001 12336TIP3 H193582 1.553 4.648 11.523 0.4210 -2.1008 0.2163 12336TIP3 H293583 1.627 4.599 11.645 1.1447 -0.1484 0.6057 12337TIP3 OH293584 3.878 1.048 0.070 -0.3614 -0.2763 0.0532 12337TIP3 H193585 3.830 0.977 0.027 1.3544 -0.4313 -1.7615 12337TIP3 H293586 3.943 1.075 0.005 1.8402 0.0747 2.2880 12338TIP3 OH293587 10.242 2.354 0.070 0.4965 0.1919 -0.6523 12338TIP3 H193588 10.337 2.366 0.074 0.7581 -1.6301 3.5722 12338TIP3 H293589 10.230 2.274 0.020 1.2951 -0.1357 -0.3418 12339TIP3 OH293590 1.838 11.311 11.737 0.0729 0.0754 -0.5221 12339TIP3 H193591 1.744 11.329 11.732 0.0712 0.3673 0.3213 12339TIP3 H293592 1.860 11.328 11.829 0.4198 -2.6108 -0.0147 12340TIP3 OH293593 7.179 0.312 3.285 0.1419 -0.5929 1.0125 12340TIP3 H193594 7.154 0.284 3.197 1.8608 0.7991 0.0183 12340TIP3 H293595 7.174 0.233 3.338 -0.3009 -1.5968 -0.4647 12341TIP3 OH293596 3.547 5.395 10.973 0.4908 0.1515 0.5035 12341TIP3 H193597 3.584 5.311 10.999 -2.6778 -0.6718 3.0720 12341TIP3 H293598 3.481 5.373 10.907 -0.5999 0.5131 1.4414 12342TIP3 OH293599 6.792 6.705 9.489 -1.0614 -0.6407 0.0182 12342TIP3 H193600 6.726 6.638 9.469 1.0442 -2.6314 -0.8135 12342TIP3 H293601 6.798 6.758 9.409 -0.5102 -1.5666 -0.5914 12343TIP3 OH293602 8.023 5.889 10.243 -0.2188 0.1014 0.1865 12343TIP3 H193603 8.063 5.975 10.258 3.4849 -1.2331 -0.9722 12343TIP3 H293604 8.075 5.829 10.296 -1.7375 -1.6665 -0.2285 12344TIP3 OH293605 6.078 1.934 12.943 -0.1863 0.3457 -0.2128 12344TIP3 H193606 6.015 2.001 12.971 -0.2262 -0.9613 3.4386 12344TIP3 H293607 6.134 1.921 13.020 0.1044 -3.4191 -0.8995 12345TIP3 OH293608 10.149 0.797 12.143 -0.7686 -0.2050 -0.3027 12345TIP3 H193609 10.217 0.842 12.092 -1.0188 2.0836 1.2410 12345TIP3 H293610 10.102 0.867 12.188 -0.5116 -2.0455 3.1565 12346TIP3 OH293611 7.555 8.136 2.303 -0.3274 0.4911 -0.3432 12346TIP3 H193612 7.624 8.133 2.236 0.1815 0.0556 0.1966 12346TIP3 H293613 7.502 8.212 2.278 -0.4474 0.0440 -1.5398 12347TIP3 OH293614 1.295 7.975 8.831 0.6970 0.5627 -0.4287 12347TIP3 H193615 1.225 8.037 8.814 2.4611 2.9185 0.3514 12347TIP3 H293616 1.363 8.026 8.874 3.2848 -1.3808 -1.8931 12348TIP3 OH293617 1.038 8.469 13.378 0.1871 0.4323 -0.2010 12348TIP3 H193618 0.994 8.403 13.430 0.8398 -0.6891 -1.0276 12348TIP3 H293619 0.996 8.552 13.403 -1.3668 -0.4132 0.0858 12349TIP3 OH293620 11.421 9.692 8.836 -0.3126 0.3745 0.3360 12349TIP3 H193621 11.372 9.750 8.896 1.1423 0.5435 1.4097 12349TIP3 H293622 11.461 9.751 8.773 -0.3246 0.3653 0.3202 12350TIP3 OH293623 7.177 3.710 12.130 -0.4880 -0.0231 -0.4188 12350TIP3 H193624 7.200 3.802 12.114 -0.5333 -0.2638 -2.1033 12350TIP3 H293625 7.087 3.702 12.098 -0.2773 -0.7863 -0.8460 12351TIP3 OH293626 8.825 10.316 4.190 -0.1301 0.9626 0.0810 12351TIP3 H193627 8.892 10.251 4.169 -0.2654 0.8562 -0.0194 12351TIP3 H293628 8.807 10.303 4.283 -2.4327 -1.2876 -0.5722 12352TIP3 OH293629 9.330 5.073 0.085 -0.0417 -0.4224 0.9629 12352TIP3 H193630 9.338 5.166 0.105 0.7824 -0.1890 -0.3511 12352TIP3 H293631 9.420 5.039 0.092 0.0221 -0.6526 -0.6652 12353TIP3 OH293632 11.435 0.445 1.721 0.1033 0.0913 0.4561 12353TIP3 H193633 11.458 0.520 1.666 2.2104 -0.7616 0.0685 12353TIP3 H293634 11.361 0.475 1.773 0.3180 2.1299 -0.3245 12354TIP3 OH293635 8.549 10.508 11.284 0.1109 0.5223 -0.4690 12354TIP3 H193636 8.605 10.513 11.207 0.7352 -0.2552 -0.0837 12354TIP3 H293637 8.588 10.569 11.346 -2.3124 3.7867 -1.8783 12355TIP3 OH293638 7.020 6.779 12.966 0.4108 -0.2952 0.0398 12355TIP3 H193639 7.085 6.806 13.031 0.8333 0.5728 -0.7212 12355TIP3 H293640 7.053 6.813 12.883 -0.4317 -0.8496 -0.5439 12356TIP3 OH293641 3.545 0.668 9.782 -0.6972 0.0093 -0.6312 12356TIP3 H193642 3.579 0.723 9.712 0.5990 0.4311 0.2826 12356TIP3 H293643 3.476 0.720 9.823 -0.7102 0.2121 -0.9104 12357TIP3 OH293644 3.395 1.399 0.056 0.2352 -0.2747 -0.1745 12357TIP3 H193645 3.314 1.450 0.053 0.7123 0.5621 0.7129 12357TIP3 H293646 3.465 1.462 0.041 0.7712 -0.8582 -0.1994 12358TIP3 OH293647 0.591 5.641 10.850 -0.2639 -0.3971 0.0816 12358TIP3 H193648 0.607 5.735 10.855 -2.1456 -0.0285 0.2074 12358TIP3 H293649 0.586 5.622 10.757 -0.3150 -0.2867 0.0615 12359TIP3 OH293650 10.799 4.183 11.118 -0.1072 0.0345 -0.0641 12359TIP3 H193651 10.892 4.199 11.135 0.4160 -0.8056 -1.8356 12359TIP3 H293652 10.789 4.201 11.024 -1.6102 -0.3948 -0.0059 12360TIP3 OH293653 9.550 5.789 9.675 0.1952 0.2823 0.1288 12360TIP3 H193654 9.556 5.776 9.769 0.5269 0.6295 0.1571 12360TIP3 H293655 9.565 5.883 9.662 2.4146 -0.0869 -0.4398 12361TIP3 OH293656 9.534 3.087 3.514 -0.0315 -0.7320 0.4943 12361TIP3 H193657 9.472 3.014 3.524 -0.5728 -0.1128 2.0587 12361TIP3 H293658 9.593 3.079 3.589 0.4414 -0.0572 0.2072 12362TIP3 OH293659 10.317 5.606 0.632 -0.7287 -0.0918 -0.0773 12362TIP3 H193660 10.371 5.528 0.645 0.1664 0.4317 -0.5630 12362TIP3 H293661 10.227 5.576 0.645 -0.2827 -0.7978 1.7064 12363TIP3 OH293662 11.149 3.047 9.853 -0.3471 -0.1097 0.3432 12363TIP3 H193663 11.244 3.043 9.842 -0.2865 1.7940 -0.0173 12363TIP3 H293664 11.114 3.036 9.765 -0.4788 -0.9017 0.4875 12364TIP3 OH293665 5.829 1.523 8.500 -0.0949 -0.5701 0.0021 12364TIP3 H193666 5.848 1.435 8.469 -1.1968 -0.7914 -0.0655 12364TIP3 H293667 5.901 1.543 8.560 -0.3421 -1.8932 0.7784 12365TIP3 OH293668 11.117 2.312 3.555 0.2008 0.2749 0.0454 12365TIP3 H193669 11.038 2.356 3.524 0.2190 -0.9351 -1.8675 12365TIP3 H293670 11.165 2.380 3.602 -1.9380 1.0425 1.2476 12366TIP3 OH293671 10.067 6.183 3.151 0.2116 -0.6539 0.3084 12366TIP3 H193672 9.975 6.188 3.175 0.1934 -0.9342 0.3054 12366TIP3 H293673 10.101 6.107 3.199 -0.0481 -1.7923 -1.2020 12367TIP3 OH293674 9.278 6.630 12.830 -0.7175 0.2856 0.1969 12367TIP3 H193675 9.232 6.607 12.750 0.2122 -0.3515 -0.1733 12367TIP3 H293676 9.219 6.605 12.901 -0.8400 -0.7224 -0.2559 12368TIP3 OH293677 9.204 4.285 10.049 0.7309 -0.5311 0.1923 12368TIP3 H193678 9.127 4.339 10.063 1.6677 0.5370 1.4442 12368TIP3 H293679 9.184 4.235 9.970 -0.6811 0.7089 -0.2823 12369TIP3 OH293680 0.443 1.503 10.832 0.4708 0.3560 0.0078 12369TIP3 H193681 0.524 1.456 10.854 0.0849 0.9830 3.1898 12369TIP3 H293682 0.376 1.461 10.885 -0.8926 1.2858 -0.9155 12370TIP3 OH293683 1.734 7.197 13.132 0.2256 -0.1685 0.2431 12370TIP3 H193684 1.709 7.108 13.155 0.2005 0.1238 1.4232 12370TIP3 H293685 1.826 7.204 13.159 0.8674 -0.4559 -1.7321 12371TIP3 OH293686 1.891 2.024 2.719 0.1225 -0.4103 -0.3155 12371TIP3 H193687 1.836 1.962 2.671 0.2329 -0.3966 -0.4616 12371TIP3 H293688 1.980 2.001 2.695 0.1975 -0.6230 0.1536 12372TIP3 OH293689 4.345 5.410 10.776 0.5029 0.3651 0.6349 12372TIP3 H193690 4.406 5.391 10.705 -1.6113 -0.9684 -0.9794 12372TIP3 H293691 4.386 5.375 10.854 3.1501 2.3242 0.2618 12373TIP3 OH293692 3.539 11.277 12.794 -0.1854 -0.0186 -0.6577 12373TIP3 H193693 3.488 11.292 12.715 -1.8852 1.7741 0.6683 12373TIP3 H293694 3.610 11.342 12.789 -0.7228 0.5962 -0.3845 12374TIP3 OH293695 8.094 7.504 13.182 0.0899 0.2967 -0.1432 12374TIP3 H193696 8.124 7.501 13.091 -1.6178 -0.5888 -0.7267 12374TIP3 H293697 8.101 7.596 13.208 0.1235 0.6403 -1.3470 12375TIP3 OH293698 3.291 7.298 8.715 -0.4511 0.5509 -0.2750 12375TIP3 H193699 3.200 7.283 8.740 -0.5561 1.8076 0.1866 12375TIP3 H293700 3.290 7.294 8.619 -1.1622 1.3531 -0.3105 12376TIP3 OH293701 7.344 8.047 10.814 0.2333 -0.1481 -0.1653 12376TIP3 H193702 7.363 8.021 10.904 -2.6732 1.2613 1.0126 12376TIP3 H293703 7.299 8.132 10.823 -0.1504 0.0266 -2.9420 12377TIP3 OH293704 4.130 4.283 13.017 -0.7720 -0.4906 -0.1195 12377TIP3 H193705 4.074 4.336 12.960 -0.2897 -0.3909 -0.5065 12377TIP3 H293706 4.219 4.311 12.996 -0.6012 -0.2241 0.9186 12378TIP3 OH293707 8.571 6.867 2.986 -0.1198 0.1976 0.6593 12378TIP3 H193708 8.566 6.850 3.080 -0.2876 1.2075 0.8397 12378TIP3 H293709 8.484 6.844 2.953 -0.2041 0.2797 0.8236 12379TIP3 OH293710 9.279 0.775 11.671 0.6933 -0.1667 0.4200 12379TIP3 H193711 9.279 0.680 11.662 1.5241 -0.2782 1.4183 12379TIP3 H293712 9.326 0.792 11.752 -1.2599 1.0083 1.3978 12380TIP3 OH293713 4.709 2.796 9.404 0.1791 0.3618 0.2959 12380TIP3 H193714 4.722 2.769 9.313 -1.4621 1.3692 -0.2733 12380TIP3 H293715 4.623 2.838 9.405 -0.2994 -0.5146 2.5246 12381TIP3 OH293716 6.587 1.342 1.395 -0.1593 0.5779 0.3550 12381TIP3 H193717 6.513 1.298 1.352 -0.2060 -1.0908 1.9992 12381TIP3 H293718 6.546 1.406 1.453 -0.1939 1.2455 -0.3943 12382TIP3 OH293719 1.914 8.283 9.671 -0.1116 0.4490 0.0517 12382TIP3 H193720 1.902 8.188 9.663 -0.4449 0.5555 -0.8820 12382TIP3 H293721 1.996 8.293 9.719 -0.7378 -0.3070 1.3171 12383TIP3 OH293722 8.633 7.995 10.927 -0.1073 0.2005 -0.3192 12383TIP3 H193723 8.629 7.900 10.937 1.6332 0.0146 -0.9694 12383TIP3 H293724 8.592 8.012 10.842 1.3608 -0.2142 -1.1356 12384TIP3 OH293725 4.631 0.492 13.539 0.5521 0.0111 -0.1257 12384TIP3 H193726 4.615 0.586 13.536 0.6129 0.1492 2.1599 12384TIP3 H293727 4.546 0.453 13.559 0.5498 -0.4333 -0.9447 12385TIP3 OH293728 9.650 9.037 12.104 0.1366 0.3925 -0.1302 12385TIP3 H193729 9.699 8.994 12.033 1.0635 2.3357 -0.7488 12385TIP3 H293730 9.634 9.125 12.071 -3.5822 0.0144 0.1781 12386TIP3 OH293731 11.609 4.171 1.915 -0.1815 0.3417 0.5490 12386TIP3 H193732 11.644 4.235 1.854 -0.3426 0.9788 1.1132 12386TIP3 H293733 11.535 4.215 1.957 -2.0337 -1.1229 -0.9806 12387TIP3 OH293734 10.484 1.711 11.199 -0.5877 0.1495 0.0299 12387TIP3 H193735 10.523 1.664 11.125 1.5897 1.8436 -0.0117 12387TIP3 H293736 10.413 1.654 11.229 0.5440 -2.1270 -1.3066 12388TIP3 OH293737 4.154 2.824 9.312 0.0858 0.3283 0.4358 12388TIP3 H193738 4.146 2.918 9.301 0.0049 0.2604 -0.1351 12388TIP3 H293739 4.194 2.794 9.231 -1.0483 -0.2785 0.0764 12389TIP3 OH293740 2.610 10.023 0.862 -0.3056 -0.3394 -0.0748 12389TIP3 H193741 2.688 10.072 0.889 0.1278 0.2206 -2.1513 12389TIP3 H293742 2.575 10.073 0.788 -1.9592 -1.2247 0.0735 12390TIP3 OH293743 10.505 0.076 12.444 0.3609 0.7460 -0.6659 12390TIP3 H193744 10.562 0.015 12.397 0.1011 1.1337 -1.4930 12390TIP3 H293745 10.459 0.124 12.375 -0.2409 1.1188 -0.0127 12391TIP3 OH293746 8.268 0.987 12.188 0.0701 0.7228 0.1734 12391TIP3 H193747 8.296 0.895 12.185 0.5250 0.8700 -0.1389 12391TIP3 H293748 8.213 0.997 12.110 0.9264 1.0034 -0.4069 12392TIP3 OH293749 3.605 6.847 11.789 -0.0873 0.1303 -0.0811 12392TIP3 H193750 3.674 6.812 11.845 0.8645 2.2376 0.1381 12392TIP3 H293751 3.531 6.788 11.803 1.0833 -1.1283 1.0708 12393TIP3 OH293752 4.948 3.936 1.271 0.3493 1.0444 0.1894 12393TIP3 H193753 4.903 3.857 1.300 -0.3083 0.3739 -2.4135 12393TIP3 H293754 4.973 3.981 1.352 1.7122 -2.3049 1.7916 12394TIP3 OH293755 10.198 8.640 8.975 -0.0805 -0.5722 -0.1521 12394TIP3 H193756 10.257 8.624 8.901 0.1808 1.0699 -0.3537 12394TIP3 H293757 10.228 8.581 9.043 1.4163 -0.2322 -0.4768 12395TIP3 OH293758 0.004 1.285 4.017 0.1390 -0.4186 -0.2907 12395TIP3 H193759 0.088 1.302 4.059 -1.0359 -0.1229 2.1419 12395TIP3 H293760 -0.040 1.370 4.017 -1.6325 -1.2001 2.1878 12396TIP3 OH293761 1.591 3.749 10.272 0.0083 0.4997 0.4631 12396TIP3 H193762 1.515 3.803 10.295 0.0233 0.4942 0.5249 12396TIP3 H293763 1.648 3.752 10.349 -1.1628 -1.6887 1.5181 12397TIP3 OH293764 5.275 4.388 1.771 0.5325 -0.6013 -0.0231 12397TIP3 H193765 5.295 4.335 1.694 1.1919 0.9743 -0.9735 12397TIP3 H293766 5.190 4.356 1.801 1.0211 -2.3588 -0.3922 12398TIP3 OH293767 7.881 10.103 11.129 -0.1862 -0.0611 -0.3215 12398TIP3 H193768 7.965 10.058 11.117 0.5509 1.3351 -0.6423 12398TIP3 H293769 7.888 10.144 11.215 -1.6982 -2.2393 0.9243 12399TIP3 OH293770 5.332 4.019 12.374 0.0445 0.1442 -0.3117 12399TIP3 H193771 5.269 3.960 12.416 0.1759 -0.6590 -1.2149 12399TIP3 H293772 5.309 4.016 12.281 1.0756 0.2565 -0.5832 12400TIP3 OH293773 6.356 3.467 12.963 0.6488 0.1289 0.0696 12400TIP3 H193774 6.332 3.442 13.052 1.4493 0.0306 0.2630 12400TIP3 H293775 6.326 3.558 12.955 0.3720 0.0665 0.3570 12401TIP3 OH293776 6.307 7.811 0.356 -0.3174 0.1073 -0.0852 12401TIP3 H193777 6.268 7.736 0.311 0.4073 -0.2124 -0.1854 12401TIP3 H293778 6.351 7.774 0.432 -0.0093 0.4340 -0.0988 12402TIP3 OH293779 9.964 9.478 9.232 -0.0346 -0.0167 -0.2084 12402TIP3 H193780 10.001 9.496 9.145 -0.1531 1.5259 0.0429 12402TIP3 H293781 9.973 9.383 9.242 -1.3036 -0.4549 -2.5002 12403TIP3 OH293782 8.142 9.144 3.969 0.5645 -0.3371 -0.2106 12403TIP3 H193783 8.147 9.238 3.985 2.0214 -0.6704 1.5516 12403TIP3 H293784 8.214 9.107 4.019 1.2259 -2.2337 -2.4229 12404TIP3 OH293785 8.249 5.561 11.065 -0.6855 0.5125 0.9708 12404TIP3 H193786 8.322 5.623 11.062 -0.5360 0.3159 -1.5169 12404TIP3 H293787 8.213 5.562 10.976 -1.7986 -1.6705 1.3308 12405TIP3 OH293788 9.706 8.998 0.596 -0.0192 0.4146 -0.3135 12405TIP3 H193789 9.759 8.977 0.519 -1.2359 -1.4738 -0.6928 12405TIP3 H293790 9.726 9.090 0.614 1.0458 0.6180 -2.2664 12406TIP3 OH293791 7.758 8.440 0.952 -0.5499 0.4695 -0.4634 12406TIP3 H193792 7.686 8.480 0.903 0.4795 0.9847 -1.6043 12406TIP3 H293793 7.835 8.450 0.895 0.3791 -0.3011 0.6037 12407TIP3 OH293794 2.154 9.095 1.221 0.4402 -0.1338 0.3072 12407TIP3 H193795 2.177 9.178 1.180 1.6045 -0.2629 0.6647 12407TIP3 H293796 2.223 9.034 1.192 0.5966 -0.5253 1.4502 12408TIP3 OH293797 4.269 0.456 10.142 0.2047 -0.3772 0.0475 12408TIP3 H193798 4.187 0.505 10.132 -0.7747 -2.3303 -2.8680 12408TIP3 H293799 4.333 0.506 10.090 -0.3799 -1.2228 -1.5531 12409TIP3 OH293800 11.599 6.291 10.523 0.0274 0.3938 -0.0195 12409TIP3 H193801 11.668 6.291 10.590 -1.3303 0.6816 1.4216 12409TIP3 H293802 11.553 6.374 10.536 0.6066 1.1508 -2.2984 12410TIP3 OH293803 10.935 8.668 11.231 0.0104 0.0080 -0.4845 12410TIP3 H193804 10.874 8.686 11.302 0.4154 -3.3932 0.8779 12410TIP3 H293805 10.890 8.603 11.177 1.5736 -1.0227 -0.5996 12411TIP3 OH293806 9.906 5.061 9.506 -0.1944 -0.0855 0.0808 12411TIP3 H193807 9.871 5.079 9.593 1.4608 1.8773 0.4151 12411TIP3 H293808 9.886 5.140 9.455 -0.0936 -0.7143 -0.9523 12412TIP3 OH293809 7.511 1.653 9.548 -0.5135 0.5748 -0.2453 12412TIP3 H193810 7.517 1.728 9.607 -0.4477 0.4293 -0.0625 12412TIP3 H293811 7.465 1.685 9.471 0.8457 1.2047 -0.8192 12413TIP3 OH293812 10.872 4.797 9.346 0.7565 -0.6970 0.1666 12413TIP3 H193813 10.872 4.839 9.432 0.8671 1.4905 -0.8550 12413TIP3 H293814 10.785 4.812 9.311 0.7796 -1.3930 -0.2171 12414TIP3 OH293815 6.823 0.909 9.203 -0.5985 0.4018 -0.1643 12414TIP3 H193816 6.796 0.862 9.124 -1.4085 0.0004 0.3387 12414TIP3 H293817 6.905 0.952 9.179 -1.6435 1.6179 -1.7360 12415TIP3 OH293818 2.407 7.882 0.179 -0.1673 -0.0079 0.3564 12415TIP3 H193819 2.471 7.936 0.132 0.3792 -0.6470 0.3503 12415TIP3 H293820 2.393 7.928 0.262 0.6700 -0.1115 0.5632 12416TIP3 OH293821 6.601 7.270 9.734 0.5998 -0.0719 0.5164 12416TIP3 H193822 6.605 7.350 9.788 -0.1462 1.2381 -1.2679 12416TIP3 H293823 6.511 7.268 9.702 1.4199 0.1920 -2.0361 12417TIP3 OH293824 8.672 4.993 8.983 -0.0348 -0.1052 0.1561 12417TIP3 H193825 8.723 4.980 8.903 -3.2433 -0.5762 -2.0312 12417TIP3 H293826 8.602 5.053 8.957 0.4770 2.2109 3.5310 12418TIP3 OH293827 0.634 7.449 10.734 0.6096 -0.2180 -0.4492 12418TIP3 H193828 0.570 7.470 10.802 0.4510 2.3989 -1.2759 12418TIP3 H293829 0.719 7.458 10.778 0.4756 -0.0306 -0.2243 12419TIP3 OH293830 8.800 2.927 10.778 -0.1242 0.1857 0.0749 12419TIP3 H193831 8.724 2.976 10.744 -1.2028 -1.1766 0.4273 12419TIP3 H293832 8.763 2.844 10.807 1.4880 -0.3952 0.5340 12420TIP3 OH293833 8.627 5.872 4.873 0.0878 0.2439 -0.5405 12420TIP3 H193834 8.623 5.795 4.930 -0.4297 0.1170 -0.7444 12420TIP3 H293835 8.655 5.943 4.931 -2.3133 0.5634 0.3845 12421TIP3 OH293836 10.118 0.284 10.491 0.4887 -0.3347 0.4776 12421TIP3 H193837 10.058 0.355 10.469 -0.7381 -1.5280 -0.1793 12421TIP3 H293838 10.177 0.321 10.556 -0.6419 1.0306 0.7627 12422TIP3 OH293839 0.602 0.215 8.718 0.4382 -0.4637 -0.0344 12422TIP3 H193840 0.673 0.278 8.710 0.7400 -0.4818 1.9830 12422TIP3 H293841 0.524 0.268 8.734 0.5688 -0.5549 0.9497 12423TIP3 OH293842 11.513 9.298 0.617 -0.1291 0.2631 0.5819 12423TIP3 H193843 11.537 9.361 0.685 -1.8044 1.3847 0.2061 12423TIP3 H293844 11.595 9.253 0.595 0.8844 1.5038 1.6734 12424TIP3 OH293845 7.465 4.760 9.911 -0.3933 -0.4441 0.3390 12424TIP3 H193846 7.552 4.792 9.935 -0.5650 0.4090 -0.1647 12424TIP3 H293847 7.439 4.706 9.986 0.8694 -1.3352 0.1718 12425TIP3 OH293848 0.094 1.764 2.456 0.0875 -0.3051 -0.6160 12425TIP3 H193849 0.177 1.813 2.462 -0.3885 0.3122 2.8106 12425TIP3 H293850 0.029 1.823 2.495 -1.2488 -2.2082 0.1597 12426TIP3 OH293851 1.105 3.802 9.731 0.6527 -0.2543 0.1691 12426TIP3 H193852 1.010 3.815 9.725 0.5168 -1.1182 0.3473 12426TIP3 H293853 1.130 3.842 9.814 0.3180 -0.6868 0.4837 12427TIP3 OH293854 9.351 10.231 9.743 0.1893 0.5850 -0.1853 12427TIP3 H193855 9.280 10.295 9.756 -0.8507 -0.7113 0.7824 12427TIP3 H293856 9.324 10.182 9.666 -2.2592 -2.6351 2.3992 12428TIP3 OH293857 7.669 7.025 9.319 -0.2280 -0.6276 0.4058 12428TIP3 H193858 7.686 7.091 9.251 0.6859 0.4337 1.6022 12428TIP3 H293859 7.619 7.072 9.386 -2.1719 -1.9748 -0.0312 12429TIP3 OH293860 9.006 4.347 10.645 -0.6425 0.2865 -0.7790 12429TIP3 H193861 8.959 4.270 10.677 0.2692 -0.5463 -1.3968 12429TIP3 H293862 8.991 4.414 10.713 1.0471 -1.3502 1.3544 12430TIP3 OH293863 10.434 7.089 1.590 0.7047 -0.4574 -0.2029 12430TIP3 H193864 10.503 7.062 1.651 1.8273 -0.8059 -1.5941 12430TIP3 H293865 10.362 7.027 1.607 0.5472 0.1303 1.5022 12431TIP3 OH293866 5.701 0.747 12.476 -0.6056 0.1242 -0.5088 12431TIP3 H193867 5.642 0.757 12.551 0.1523 -1.5574 0.3872 12431TIP3 H293868 5.674 0.814 12.415 -2.5032 0.3372 0.4825 12432TIP3 OH293869 3.486 11.225 3.094 -0.3770 -0.4904 0.8171 12432TIP3 H193870 3.517 11.295 3.151 2.5792 -0.8245 -0.1724 12432TIP3 H293871 3.460 11.155 3.154 0.4568 0.0190 1.8077 12433TIP3 OH293872 9.598 7.259 4.170 0.6490 0.7520 -0.5275 12433TIP3 H193873 9.615 7.319 4.097 -1.4380 0.0543 -1.6446 12433TIP3 H293874 9.531 7.303 4.222 -2.1876 -1.1947 -2.2866 12434TIP3 OH293875 9.236 6.657 8.148 0.5102 0.2750 -0.1508 12434TIP3 H193876 9.145 6.639 8.124 0.6883 0.5014 -1.0270 12434TIP3 H293877 9.230 6.725 8.215 0.0348 0.2691 -0.1828 12435TIP3 OH293878 9.480 8.442 9.728 -0.1636 -0.2689 -0.4798 12435TIP3 H193879 9.458 8.351 9.747 0.2814 -0.2427 0.2135 12435TIP3 H293880 9.480 8.485 9.813 0.2700 0.2346 -0.7272 12436TIP3 OH293881 1.459 2.452 12.099 -0.7849 0.5124 -0.3721 12436TIP3 H193882 1.510 2.518 12.052 1.1076 -1.6914 -1.6502 12436TIP3 H293883 1.430 2.391 12.030 -2.7528 0.1422 0.7029 12437TIP3 OH293884 11.087 11.084 11.683 -0.1776 -0.0385 -0.5399 12437TIP3 H193885 11.050 11.140 11.751 0.1497 -0.6082 0.1187 12437TIP3 H293886 11.144 11.023 11.730 -0.3420 -0.7765 -1.2698 12438TIP3 OH293887 1.967 10.506 4.816 0.3068 -0.5099 -0.8105 12438TIP3 H193888 1.922 10.580 4.857 1.4747 -0.2268 0.0160 12438TIP3 H293889 1.957 10.434 4.878 -0.5824 -0.9968 -1.4851 12439TIP3 OH293890 10.861 6.333 1.991 -0.0838 -0.6528 -0.2891 12439TIP3 H193891 10.860 6.279 2.070 -1.9930 0.2125 0.3368 12439TIP3 H293892 10.793 6.398 2.006 -0.4076 -0.3900 -2.6004 12440TIP3 OH293893 10.277 9.030 12.897 0.0292 0.3803 -0.4468 12440TIP3 H193894 10.238 8.994 12.976 -0.4367 -0.4792 -1.0602 12440TIP3 H293895 10.269 8.961 12.832 2.0553 0.3713 -0.7686 12441TIP3 OH293896 8.168 7.039 8.501 -0.0201 -0.1205 -0.4730 12441TIP3 H193897 8.173 7.045 8.405 -0.7486 -1.1396 -0.5857 12441TIP3 H293898 8.150 6.947 8.519 -1.2524 0.2980 0.5886 12442TIP3 OH293899 9.846 2.829 9.752 0.9969 -0.0078 0.0351 12442TIP3 H193900 9.766 2.880 9.768 0.1401 -1.0834 -0.6506 12442TIP3 H293901 9.821 2.739 9.773 1.8130 -0.4625 -0.8621 12443TIP3 OH293902 7.514 4.199 0.345 -0.3237 -0.5273 -0.1856 12443TIP3 H193903 7.524 4.105 0.330 1.5967 -0.6190 1.3649 12443TIP3 H293904 7.514 4.208 0.440 -1.0180 1.0168 -0.3113 12444TIP3 OH293905 -0.002 9.179 12.558 0.3682 -0.9912 0.0513 12444TIP3 H193906 0.025 9.172 12.649 -0.2255 -2.0251 0.1578 12444TIP3 H293907 0.031 9.099 12.517 3.1924 0.7179 -1.3646 12445TIP3 OH293908 1.833 3.904 11.577 0.4225 -0.1946 -0.0407 12445TIP3 H193909 1.771 3.925 11.508 1.5119 3.9888 -0.0520 12445TIP3 H293910 1.786 3.924 11.658 0.7235 -0.1243 0.1203 12446TIP3 OH293911 0.060 5.259 4.316 0.1117 0.0253 -0.4717 12446TIP3 H193912 -0.013 5.298 4.270 -1.3801 -1.1786 0.7611 12446TIP3 H293913 0.111 5.215 4.248 -0.8527 0.0513 -1.2246 12447TIP3 OH293914 10.307 8.590 10.881 -0.2358 -0.2928 -0.4529 12447TIP3 H193915 10.327 8.632 10.965 2.1913 -1.0870 -0.5676 12447TIP3 H293916 10.280 8.501 10.905 -2.0466 0.2140 -0.4249 12448TIP3 OH293917 0.143 5.335 1.980 -0.1097 0.1104 0.6478 12448TIP3 H193918 0.229 5.377 1.979 0.8696 -1.7570 -0.8722 12448TIP3 H293919 0.139 5.289 2.064 1.9041 -2.4973 -0.5327 12449TIP3 OH293920 10.818 0.582 11.075 -0.3822 -0.7575 -0.2800 12449TIP3 H193921 10.841 0.602 11.166 1.6762 -2.3873 -0.3813 12449TIP3 H293922 10.745 0.520 11.082 -0.1350 -0.9918 0.2480 12450TIP3 OH293923 2.100 1.583 9.541 0.3801 -0.4913 -0.3690 12450TIP3 H193924 2.109 1.511 9.605 -0.4850 -0.4306 -0.1687 12450TIP3 H293925 2.018 1.565 9.496 -0.5335 1.0606 0.5768 12451TIP3 OH293926 1.030 7.157 3.843 -0.0868 -0.0006 0.0839 12451TIP3 H193927 1.089 7.175 3.916 0.6382 1.6700 -0.8730 12451TIP3 H293928 0.964 7.225 3.848 -1.2565 -1.1079 0.3809 12452TIP3 OH293929 0.958 7.347 11.197 -0.2413 -0.0880 -0.2324 12452TIP3 H193930 1.002 7.375 11.278 -1.4180 1.2091 -0.0060 12452TIP3 H293931 1.029 7.335 11.134 0.7766 -1.8420 1.1608 12453TIP3 OH293932 3.376 11.567 10.919 1.0740 0.6238 0.2747 12453TIP3 H193933 3.416 11.486 10.887 0.4746 -0.2533 1.6254 12453TIP3 H293934 3.375 11.557 11.014 -3.3957 -0.0015 0.3808 12454TIP3 OH293935 9.937 2.845 10.058 -0.7220 0.4264 1.0966 12454TIP3 H193936 9.987 2.921 10.027 -1.0819 0.0008 -0.6212 12454TIP3 H293937 9.850 2.856 10.019 -1.4825 0.2614 2.6453 12455TIP3 OH293938 9.990 9.658 0.453 -0.2363 -0.4595 -0.1024 12455TIP3 H193939 9.977 9.752 0.463 0.3505 -0.5184 1.4093 12455TIP3 H293940 10.078 9.641 0.487 -0.5994 -1.6460 0.3043 12456TIP3 OH293941 11.034 6.111 12.344 -0.0737 -0.1090 -0.3783 12456TIP3 H193942 11.110 6.152 12.386 -0.2047 1.6199 -1.7488 12456TIP3 H293943 11.064 6.024 12.319 0.7075 -0.3222 1.1666 12457TIP3 OH293944 1.635 0.822 12.495 -0.4067 0.0271 -0.0690 12457TIP3 H193945 1.704 0.817 12.430 1.2200 -0.0227 1.5856 12457TIP3 H293946 1.656 0.900 12.547 -0.9639 -0.6048 1.1469 12458TIP3 OH293947 2.256 3.313 9.836 -0.2541 0.1761 -0.0660 12458TIP3 H193948 2.173 3.331 9.792 0.1609 0.2946 -0.8040 12458TIP3 H293949 2.231 3.300 9.928 -1.3294 -1.4918 -0.5387 12459TIP3 OH293950 5.909 5.889 10.441 0.7109 0.1556 -0.0617 12459TIP3 H193951 5.846 5.901 10.512 0.2929 0.2572 -0.4474 12459TIP3 H293952 5.960 5.971 10.441 0.2387 0.4509 -0.3453 12460TIP3 OH293953 3.356 5.228 9.041 0.1433 -0.0902 0.0226 12460TIP3 H193954 3.265 5.247 9.018 0.2393 -0.3223 -0.5812 12460TIP3 H293955 3.399 5.215 8.957 0.7411 0.0444 0.3075 12461TIP3 OH293956 9.107 10.782 1.894 0.2621 -0.8883 -0.5604 12461TIP3 H193957 9.159 10.733 1.957 0.6004 0.2751 0.0916 12461TIP3 H293958 9.075 10.716 1.833 -0.1705 -2.0691 0.8879 12462TIP3 OH293959 7.697 6.449 9.079 -0.0347 0.6144 0.9146 12462TIP3 H193960 7.615 6.451 9.029 0.7704 2.0323 -0.4562 12462TIP3 H293961 7.670 6.451 9.171 -1.5464 -0.0235 0.5008 12463TIP3 OH293962 8.682 2.757 12.587 -0.0449 0.1955 0.1989 12463TIP3 H193963 8.676 2.827 12.652 1.7529 0.2227 0.4000 12463TIP3 H293964 8.640 2.793 12.509 -0.6760 0.8315 0.8213 12464TIP3 OH293965 3.491 2.470 12.969 -0.1821 0.1482 0.1642 12464TIP3 H193966 3.464 2.504 13.055 1.7192 -1.2753 1.3909 12464TIP3 H293967 3.574 2.513 12.951 -0.1234 -0.2470 -0.5623 12465TIP3 OH293968 2.988 2.646 12.117 -0.3544 -0.4899 0.2549 12465TIP3 H193969 3.063 2.592 12.094 -0.9853 -1.1096 -0.4098 12465TIP3 H293970 2.937 2.652 12.036 0.0797 1.7736 0.0804 12466TIP3 OH293971 7.336 11.434 10.428 0.7184 0.4653 -0.2834 12466TIP3 H193972 7.379 11.444 10.343 0.8248 -4.0148 -1.0150 12466TIP3 H293973 7.402 11.393 10.483 -0.3775 0.2777 0.9230 12467TIP3 OH293974 2.358 8.625 11.242 0.1390 0.4956 0.3143 12467TIP3 H193975 2.385 8.533 11.232 1.5608 0.9359 -0.0338 12467TIP3 H293976 2.276 8.620 11.292 0.8784 -0.8963 1.4532 12468TIP3 OH293977 0.554 8.924 9.145 -0.0403 0.1575 0.4423 12468TIP3 H193978 0.469 8.941 9.186 1.1587 0.8885 2.8354 12468TIP3 H293979 0.562 8.990 9.076 -0.3104 1.9695 2.0453 12469TIP3 OH293980 8.069 8.199 13.341 0.2151 -0.1479 0.0999 12469TIP3 H193981 8.162 8.180 13.352 0.3753 -0.3848 -1.4109 12469TIP3 H293982 8.063 8.244 13.256 -0.9643 0.5700 0.5252 12470TIP3 OH293983 8.890 8.154 1.865 -0.3763 0.2222 -0.2515 12470TIP3 H193984 8.984 8.137 1.859 -0.5566 -1.1061 0.4264 12470TIP3 H293985 8.850 8.069 1.882 -1.5765 0.9436 0.7973 12471TIP3 OH293986 6.782 8.406 9.266 -0.5909 0.1857 -0.3842 12471TIP3 H193987 6.751 8.494 9.247 -0.3310 0.2059 -0.7244 12471TIP3 H293988 6.775 8.397 9.361 1.7113 1.4696 -0.0211 12472TIP3 OH293989 4.151 7.107 13.097 0.7878 0.0233 0.5109 12472TIP3 H193990 4.116 7.126 13.184 1.4976 0.6008 0.6878 12472TIP3 H293991 4.245 7.127 13.104 0.6636 1.1902 -0.6938 12473TIP3 OH293992 3.563 4.674 9.017 0.1619 -0.0161 -0.1518 12473TIP3 H193993 3.515 4.726 8.951 0.2699 0.4654 0.1423 12473TIP3 H293994 3.595 4.598 8.969 1.2997 0.9443 -0.9645 12474TIP3 OH293995 4.452 8.840 1.832 -0.1409 0.1010 -0.2976 12474TIP3 H193996 4.444 8.900 1.906 -0.9513 -1.5747 1.0412 12474TIP3 H293997 4.519 8.777 1.858 1.1490 0.7075 -1.9362 12475TIP3 OH293998 11.229 10.248 2.110 -0.2174 -0.0318 0.2511 12475TIP3 H193999 11.157 10.207 2.157 0.5462 0.3377 1.7934 12475TIP3 H294000 11.197 10.335 2.089 -0.4128 -0.0561 0.4438 12476TIP3 OH294001 3.762 10.798 0.674 -0.1953 -0.4041 -0.1570 12476TIP3 H194002 3.782 10.870 0.613 1.9214 -1.6551 -1.0424 12476TIP3 H294003 3.712 10.840 0.744 0.5929 1.8596 -0.8420 12477TIP3 OH294004 9.541 8.134 10.397 0.1171 -0.1537 -0.5359 12477TIP3 H194005 9.528 8.042 10.374 0.0938 -0.2968 0.0284 12477TIP3 H294006 9.587 8.131 10.481 0.6658 0.3503 -0.8112 12478TIP3 OH294007 3.697 0.184 1.586 0.3220 -0.5360 -0.3918 12478TIP3 H194008 3.714 0.267 1.542 0.3168 -0.4197 -0.1726 12478TIP3 H294009 3.742 0.192 1.670 0.2072 -0.7037 -0.3152 12479TIP3 OH294010 4.974 1.388 11.939 -0.5079 0.4445 0.5396 12479TIP3 H194011 4.894 1.356 11.979 0.6711 -2.2374 0.9842 12479TIP3 H294012 4.953 1.397 11.847 -0.9203 -1.9443 0.3376 12480TIP3 OH294013 9.833 4.750 9.859 -0.2704 0.6534 -0.1773 12480TIP3 H194014 9.768 4.692 9.898 -2.8628 1.7156 -2.6298 12480TIP3 H294015 9.868 4.801 9.933 -1.7397 -0.3878 1.2900 12481TIP3 OH294016 0.988 6.801 9.942 -0.5828 -0.7014 0.0944 12481TIP3 H194017 1.028 6.751 10.014 -1.3766 -1.0121 0.3326 12481TIP3 H294018 1.055 6.865 9.917 0.0965 -1.2766 0.4117 12482TIP3 OH294019 2.838 9.471 0.996 0.2033 -0.2535 -0.5056 12482TIP3 H194020 2.819 9.482 1.089 0.0612 -1.4810 -0.3804 12482TIP3 H294021 2.754 9.482 0.952 -0.4889 -3.4135 -0.1441 12483TIP3 OH294022 10.622 9.503 10.864 0.1107 -0.2008 -0.4908 12483TIP3 H194023 10.602 9.591 10.894 0.3759 -0.1607 -0.4260 12483TIP3 H294024 10.606 9.505 10.770 -1.0705 -0.4207 -0.3103 12484TIP3 OH294025 3.209 0.577 9.516 -0.3540 0.2862 0.7241 12484TIP3 H194026 3.255 0.493 9.506 -1.2202 -0.5048 2.7653 12484TIP3 H294027 3.117 0.553 9.526 -0.9899 1.7021 -1.1171 12485TIP3 OH294028 9.614 6.902 1.754 -1.0496 0.1463 0.4531 12485TIP3 H194029 9.545 6.898 1.820 -0.5305 -0.6190 0.9716 12485TIP3 H294030 9.691 6.931 1.803 -0.1731 -2.2695 0.6454 12486TIP3 OH294031 9.539 1.481 12.309 -0.0736 0.4187 -0.4314 12486TIP3 H194032 9.495 1.489 12.393 0.2242 1.3010 -0.3549 12486TIP3 H294033 9.471 1.497 12.244 -0.8409 -2.4392 -0.4813 12487TIP3 OH294034 0.292 9.408 9.189 0.4218 0.4738 -0.2606 12487TIP3 H194035 0.356 9.464 9.145 0.3724 -0.0080 -0.9577 12487TIP3 H294036 0.220 9.400 9.127 0.5135 -0.5198 -0.2475 12488TIP3 OH294037 5.707 0.702 9.173 -0.0706 -0.1130 0.8692 12488TIP3 H194038 5.617 0.700 9.206 -1.1059 0.8785 -1.6840 12488TIP3 H294039 5.721 0.793 9.146 0.9387 -0.7004 -0.7035 12489TIP3 OH294040 0.609 2.267 13.358 -0.3537 0.3494 -0.5269 12489TIP3 H194041 0.630 2.292 13.268 -1.1352 0.1554 -0.7672 12489TIP3 H294042 0.608 2.350 13.406 -0.2759 0.4886 -0.7655 12490TIP3 OH294043 0.198 7.017 0.540 -0.1215 -0.6604 -0.0357 12490TIP3 H194044 0.251 7.035 0.462 -2.3501 1.2316 -1.2420 12490TIP3 H294045 0.109 7.006 0.507 -1.0647 -0.3018 2.2014 12491TIP3 OH294046 10.736 1.869 11.796 0.2708 -0.2223 0.0172 12491TIP3 H194047 10.796 1.888 11.724 0.8463 1.4471 0.8918 12491TIP3 H294048 10.790 1.822 11.860 0.1298 -0.4547 -0.0334 12492TIP3 OH294049 3.571 3.747 12.993 0.1587 0.5104 0.2005 12492TIP3 H194050 3.642 3.730 12.931 0.6607 0.0162 0.8860 12492TIP3 H294051 3.610 3.807 13.057 -0.8320 2.2866 -0.7961 12493TIP3 OH294052 11.070 0.365 4.358 -0.4307 0.4221 0.4001 12493TIP3 H194053 10.981 0.355 4.391 -0.2607 0.9895 1.0641 12493TIP3 H294054 11.114 0.284 4.384 -0.6415 0.3240 0.4521 12494TIP3 OH294055 11.438 2.902 9.134 0.3221 0.6686 -0.1744 12494TIP3 H194056 11.396 2.828 9.089 -0.1248 0.1595 1.0206 12494TIP3 H294057 11.370 2.935 9.194 1.6550 -0.3954 2.0732 12495TIP3 OH294058 0.465 5.273 12.211 0.4764 -0.5274 0.0222 12495TIP3 H194059 0.540 5.295 12.266 1.4401 -0.2824 -1.3335 12495TIP3 H294060 0.415 5.210 12.262 0.2836 1.0978 1.9775 12496TIP3 OH294061 7.104 7.346 11.357 0.0591 -0.1900 -0.3984 12496TIP3 H194062 7.097 7.389 11.271 -0.1415 0.0453 -0.2634 12496TIP3 H294063 7.191 7.372 11.389 -0.0290 0.0516 -0.3522 12497TIP3 OH294064 8.317 7.472 11.029 -0.1934 0.2815 0.9324 12497TIP3 H194065 8.277 7.386 11.017 -0.8245 0.7411 -0.5470 12497TIP3 H294066 8.283 7.503 11.113 -1.3957 -0.1741 0.6322 12498TIP3 OH294067 10.704 7.209 13.453 0.2338 0.0355 -0.4656 12498TIP3 H194068 10.788 7.227 13.494 0.0180 0.0814 -0.0413 12498TIP3 H294069 10.722 7.211 13.359 1.3498 -2.8493 -0.4071 12499TIP3 OH294070 2.622 7.943 2.425 0.1385 0.3486 0.0504 12499TIP3 H194071 2.546 7.887 2.412 0.2404 -0.5492 2.8640 12499TIP3 H294072 2.662 7.950 2.337 -1.6717 -1.3073 -0.9648 12500TIP3 OH294073 1.906 5.303 9.732 -0.1471 0.1591 -0.1902 12500TIP3 H194074 1.832 5.253 9.768 0.2274 -0.6510 -0.5279 12500TIP3 H294075 1.909 5.383 9.786 0.9824 -1.4096 2.2575 12501TIP3 OH294076 5.049 3.685 11.833 0.4401 -0.3999 -0.2500 12501TIP3 H194077 5.095 3.746 11.775 0.0626 1.3724 1.2121 12501TIP3 H294078 5.115 3.660 11.898 0.5711 -1.5414 -0.7933 12502TIP3 OH294079 8.879 7.506 8.216 -0.1111 0.2169 -0.0158 12502TIP3 H194080 8.819 7.502 8.141 0.2306 0.6953 -0.3146 12502TIP3 H294081 8.825 7.480 8.290 -0.9671 1.6233 -0.1210 12503TIP3 OH294082 1.087 5.365 11.721 0.0172 0.4318 0.0074 12503TIP3 H194083 1.096 5.413 11.638 1.1064 -0.7337 -0.5877 12503TIP3 H294084 1.168 5.314 11.728 0.9061 2.0143 2.8291 12504TIP3 OH294085 6.054 0.580 2.780 -0.1325 0.1933 0.1557 12504TIP3 H194086 6.008 0.565 2.698 0.1584 -0.7796 0.1683 12504TIP3 H294087 6.127 0.638 2.757 2.3105 -3.1130 -1.0783 12505TIP3 OH294088 0.711 3.605 5.029 0.1176 -0.3922 -0.0321 12505TIP3 H194089 0.640 3.648 5.078 0.0766 1.5003 -1.6588 12505TIP3 H294090 0.791 3.642 5.066 0.5138 -3.6803 2.9082 12506TIP3 OH294091 10.722 6.721 11.119 0.2643 0.3639 -0.4799 12506TIP3 H194092 10.687 6.758 11.200 -0.0725 -0.2285 -0.3432 12506TIP3 H294093 10.817 6.720 11.132 0.1439 -1.1395 0.5592 12507TIP3 OH294094 7.511 7.416 0.043 -0.1841 0.0219 0.1018 12507TIP3 H194095 7.541 7.460 -0.037 -0.9237 0.5803 0.1238 12507TIP3 H294096 7.445 7.353 0.012 -2.0513 1.6933 0.4283 12508TIP3 OH294097 7.632 8.459 2.449 -0.4035 0.1039 -0.3777 12508TIP3 H194098 7.718 8.427 2.477 0.1301 -0.4809 -2.4933 12508TIP3 H294099 7.650 8.511 2.371 -1.8308 1.3186 0.0668 12509TIP3 OH294100 8.918 8.751 11.929 -0.1372 0.1861 -0.2292 12509TIP3 H194101 8.846 8.802 11.967 -2.3172 -1.9398 -1.2139 12509TIP3 H294102 8.939 8.686 11.996 -0.2458 -0.1956 -0.5630 12510TIP3 OH294103 0.769 10.346 2.203 -0.2384 -0.1896 0.4814 12510TIP3 H194104 0.830 10.335 2.276 1.3173 -0.0796 -0.7635 12510TIP3 H294105 0.805 10.418 2.152 -1.6151 0.1097 -0.1229 12511TIP3 OH294106 8.902 7.782 10.265 0.3237 -0.5015 -0.4361 12511TIP3 H194107 8.934 7.742 10.346 1.4004 -0.4787 -0.8446 12511TIP3 H294108 8.977 7.781 10.206 -0.4950 -0.6596 -1.4996 12512TIP3 OH294109 10.564 7.782 11.826 0.4472 -0.1746 0.2546 12512TIP3 H194110 10.648 7.784 11.873 1.4506 -1.9954 -1.3074 12512TIP3 H294111 10.575 7.845 11.755 -0.2806 1.0280 1.1789 12513TIP3 OH294112 2.280 0.568 0.791 -0.4344 -0.1624 0.2931 12513TIP3 H194113 2.367 0.530 0.781 0.0569 1.2063 -1.1006 12513TIP3 H294114 2.221 0.493 0.787 0.6712 -1.1573 1.6743 12514TIP3 OH294115 4.256 7.681 12.963 -0.0759 0.3877 0.2789 12514TIP3 H194116 4.302 7.607 13.003 2.0530 1.9596 0.9370 12514TIP3 H294117 4.311 7.705 12.888 -2.1637 -0.2997 -1.5865 12515TIP3 OH294118 2.676 3.690 0.151 -0.1268 0.1350 0.3679 12515TIP3 H194119 2.724 3.629 0.095 0.2157 -0.8515 1.6693 12515TIP3 H294120 2.585 3.659 0.148 -0.4562 1.1580 -0.9984 12516TIP3 OH294121 9.326 2.707 9.035 -0.5064 0.3970 -0.3214 12516TIP3 H194122 9.304 2.632 9.090 1.7946 -0.5883 -0.6276 12516TIP3 H294123 9.368 2.769 9.094 1.4536 -0.4207 -0.8007 12517TIP3 OH294124 3.820 1.148 8.982 0.2561 -0.2376 0.3243 12517TIP3 H194125 3.810 1.239 9.009 -1.3624 -0.5015 0.7039 12517TIP3 H294126 3.734 1.123 8.951 0.9373 -1.3460 -0.7621 12518TIP3 OH294127 10.797 5.284 12.060 -0.6191 -0.4128 0.0731 12518TIP3 H194128 10.778 5.375 12.037 0.9504 0.1284 0.7923 12518TIP3 H294129 10.827 5.287 12.151 -2.0007 -1.8671 0.6293 12519TIP3 OH294130 0.916 8.373 2.264 0.2508 -0.2405 0.4196 12519TIP3 H194131 0.913 8.364 2.168 0.9617 1.1872 0.2337 12519TIP3 H294132 0.992 8.429 2.280 -1.1263 1.3316 1.6876 12520TIP3 OH294133 1.682 3.595 9.920 0.2376 0.3441 -0.6992 12520TIP3 H194134 1.752 3.562 9.863 1.3237 0.1360 0.7197 12520TIP3 H294135 1.601 3.571 9.874 1.0330 -1.6356 -1.1878 12521TIP3 OH294136 3.514 2.910 12.046 0.1861 0.2013 -0.4655 12521TIP3 H194137 3.480 2.980 11.990 0.5598 0.1611 -0.7512 12521TIP3 H294138 3.608 2.907 12.026 0.6945 1.4627 1.5543 12522TIP3 OH294139 8.106 7.531 11.926 -0.4854 0.3146 -0.3061 12522TIP3 H194140 8.119 7.518 11.832 -1.4630 2.0823 -0.7255 12522TIP3 H294141 8.157 7.609 11.947 0.2264 -0.4252 0.7880 12523TIP3 OH294142 8.124 0.488 9.313 0.1001 0.4303 0.1133 12523TIP3 H194143 8.204 0.449 9.348 0.0755 0.0279 -0.2748 12523TIP3 H294144 8.143 0.502 9.220 -0.7870 -1.0280 -0.3139 12524TIP3 OH294145 9.477 7.038 12.837 -0.1870 0.4490 0.6169 12524TIP3 H194146 9.387 7.014 12.811 -0.7268 1.3295 1.6240 12524TIP3 H294147 9.497 7.115 12.784 -0.3105 0.7033 0.9407 12525TIP3 OH294148 11.333 2.664 11.782 0.0474 0.0012 0.6000 12525TIP3 H194149 11.267 2.595 11.774 -0.1104 -0.0236 2.0258 12525TIP3 H294150 11.410 2.628 11.739 -1.1522 0.5008 -2.2456 12526TIP3 OH294151 2.692 3.341 12.595 0.1397 0.1491 -0.5038 12526TIP3 H194152 2.714 3.274 12.659 0.7047 0.7504 -0.0506 12526TIP3 H294153 2.646 3.408 12.646 -1.6520 -0.5032 -1.1992 12527TIP3 OH294154 4.767 11.321 9.796 0.3373 -0.4028 0.3903 12527TIP3 H194155 4.692 11.324 9.736 1.0130 0.0298 -0.4554 12527TIP3 H294156 4.763 11.234 9.835 0.7476 -1.2997 -1.4557 12528TIP3 OH294157 2.787 1.910 11.583 0.0133 -0.0491 -0.5223 12528TIP3 H194158 2.812 1.848 11.514 0.3578 0.5836 -0.9721 12528TIP3 H294159 2.864 1.964 11.596 0.0805 -0.4006 0.6409 12529TIP3 OH294160 8.184 3.298 13.041 -0.4041 -0.2637 0.2041 12529TIP3 H194161 8.209 3.206 13.045 -0.7625 -0.3338 2.6216 12529TIP3 H294162 8.090 3.298 13.063 -0.0458 0.7466 1.9479 12530TIP3 OH294163 7.695 10.360 9.342 -0.1530 -0.1036 -0.5883 12530TIP3 H194164 7.759 10.291 9.361 1.5084 0.7885 -2.5159 12530TIP3 H294165 7.636 10.321 9.278 -0.6972 -0.4853 0.1386 12531TIP3 OH294166 8.377 5.076 10.790 -0.1094 -0.4304 0.2811 12531TIP3 H194167 8.332 5.085 10.874 1.2753 1.2455 0.9237 12531TIP3 H294168 8.370 5.163 10.750 0.7580 -0.7158 -0.5233 12532TIP3 OH294169 4.498 1.754 9.915 0.2500 -0.4778 0.7465 12532TIP3 H194170 4.413 1.719 9.888 -0.4301 1.2144 0.5787 12532TIP3 H294171 4.562 1.701 9.866 -0.7385 -1.1509 0.1425 12533TIP3 OH294172 2.576 5.695 10.100 0.3868 0.0305 0.3556 12533TIP3 H194173 2.483 5.703 10.120 0.3065 0.5622 -0.2248 12533TIP3 H294174 2.579 5.664 10.010 0.7755 -0.0271 0.3863 12534TIP3 OH294175 11.220 5.150 2.451 0.1118 -0.0515 0.2134 12534TIP3 H194176 11.217 5.242 2.478 -0.3618 -0.6304 2.3858 12534TIP3 H294177 11.173 5.147 2.368 -0.4113 1.5956 0.4221 12535TIP3 OH294178 10.246 5.887 10.192 -0.5224 0.0731 0.6749 12535TIP3 H194179 10.305 5.898 10.267 0.1882 0.5747 0.0563 12535TIP3 H294180 10.195 5.967 10.190 -1.3208 -0.4053 1.2745 12536TIP3 OH294181 4.486 10.372 11.086 -0.2733 0.1213 -0.7834 12536TIP3 H194182 4.528 10.456 11.065 0.9918 -0.2764 0.0488 12536TIP3 H294183 4.473 10.374 11.181 1.5096 -1.3471 -0.4489 12537TIP3 OH294184 8.756 4.141 1.678 0.1845 -0.5741 0.2753 12537TIP3 H194185 8.764 4.236 1.691 0.4310 -0.7957 1.9505 12537TIP3 H294186 8.846 4.111 1.666 0.1114 -0.6092 -0.1924 12538TIP3 OH294187 4.063 9.231 10.082 -0.3682 0.1432 0.4217 12538TIP3 H194188 4.020 9.245 9.998 -0.2153 0.5270 0.4068 12538TIP3 H294189 4.082 9.137 10.083 0.7354 0.3207 -0.5205 12539TIP3 OH294190 8.364 10.266 3.055 -0.5866 -0.8864 -0.1321 12539TIP3 H194191 8.315 10.238 3.133 0.1605 -0.7483 0.3938 12539TIP3 H294192 8.336 10.357 3.042 -2.7099 -1.6823 -1.6069 12540TIP3 OH294193 11.293 5.381 3.452 0.2315 -0.1897 -0.6482 12540TIP3 H194194 11.312 5.454 3.510 -0.8101 -0.8586 0.5764 12540TIP3 H294195 11.222 5.413 3.395 0.0426 -0.1165 -0.3735 12541TIP3 OH294196 8.108 6.700 5.152 0.9744 -0.1861 -0.6061 12541TIP3 H194197 8.062 6.758 5.091 1.7081 -0.3344 -1.3117 12541TIP3 H294198 8.171 6.653 5.098 -0.6822 -2.8808 -0.3844 12542TIP3 OH294199 1.230 11.320 12.482 -0.2394 -0.5732 0.5025 12542TIP3 H194200 1.260 11.370 12.407 -1.3001 -1.1717 -0.3539 12542TIP3 H294201 1.267 11.233 12.471 -1.9989 -1.2544 -0.4488 12543TIP3 OH294202 1.983 5.191 2.211 0.2201 0.0562 0.8127 12543TIP3 H194203 1.953 5.228 2.294 0.1218 2.1767 -0.1163 12543TIP3 H294204 1.902 5.172 2.163 0.2636 1.6385 0.0573 12544TIP3 OH294205 10.210 4.772 0.711 -0.4542 -0.4826 -0.6452 12544TIP3 H194206 10.301 4.771 0.741 -0.0803 -1.0525 -1.7435 12544TIP3 H294207 10.159 4.745 0.787 0.3815 -1.0805 -0.2858 12545TIP3 OH294208 0.109 8.210 2.738 -0.2976 -0.4441 -0.0875 12545TIP3 H194209 0.108 8.159 2.819 -0.7613 -1.2907 -0.6084 12545TIP3 H294210 0.157 8.155 2.676 3.3953 1.7604 0.5444 12546TIP3 OH294211 8.438 3.968 8.536 -0.7771 0.5328 -0.1384 12546TIP3 H194212 8.375 4.034 8.567 -1.0933 -1.1366 3.0977 12546TIP3 H294213 8.476 3.931 8.615 3.1136 0.2251 -1.9223 12547TIP3 OH294214 0.092 7.004 11.263 -0.2037 -0.2123 -0.3233 12547TIP3 H194215 0.008 7.034 11.297 0.8559 1.2599 1.1751 12547TIP3 H294216 0.111 7.064 11.191 0.0325 0.1261 0.0172 12548TIP3 OH294217 10.801 7.525 12.038 0.2585 0.3631 0.3700 12548TIP3 H194218 10.869 7.589 12.057 -0.9594 1.6315 0.6396 12548TIP3 H294219 10.795 7.523 11.943 -1.0353 2.1905 0.3598 12549TIP3 OH294220 9.056 2.976 0.887 0.6214 -0.0267 -0.4348 12549TIP3 H194221 8.969 2.975 0.926 -0.5263 -0.4154 -2.7802 12549TIP3 H294222 9.079 2.883 0.879 2.2976 0.0699 2.1287 12550TIP3 OH294223 10.943 5.125 2.698 -0.4588 -0.0676 0.0457 12550TIP3 H194224 11.019 5.078 2.733 -0.4865 1.4427 2.3853 12550TIP3 H294225 10.925 5.192 2.764 -1.9101 1.6335 -1.9593 12551TIP3 OH294226 9.342 4.097 12.626 0.4936 -0.2532 -0.0596 12551TIP3 H194227 9.438 4.096 12.625 0.5136 0.3460 0.6750 12551TIP3 H294228 9.319 4.130 12.712 -0.4013 -2.7937 0.7745 12552TIP3 OH294229 8.635 0.257 10.121 -0.0530 0.0260 -0.2154 12552TIP3 H194230 8.543 0.231 10.124 -0.7739 2.1754 -1.5355 12552TIP3 H294231 8.663 0.234 10.033 -0.5961 3.0260 -1.2837 12553TIP3 OH294232 11.094 4.110 13.228 -0.0082 0.1979 -0.0405 12553TIP3 H194233 11.088 4.140 13.318 0.4012 0.2960 -0.0434 12553TIP3 H294234 11.015 4.057 13.215 -1.2790 2.0316 -0.3213 12554TIP3 OH294235 5.047 8.580 12.020 0.5259 -0.2386 0.2156 12554TIP3 H194236 5.002 8.617 12.096 0.0040 0.4445 -0.4165 12554TIP3 H294237 5.137 8.566 12.051 -0.0589 -1.5135 1.4590 12555TIP3 OH294238 5.886 8.536 0.956 0.2550 -0.2100 0.2040 12555TIP3 H194239 5.963 8.590 0.941 -0.4699 0.9896 0.6884 12555TIP3 H294240 5.905 8.454 0.910 1.9109 -0.0414 0.5323 12556TIP3 OH294241 0.052 2.317 12.742 -0.0055 -0.2035 -0.0289 12556TIP3 H194242 0.099 2.398 12.761 0.8791 -0.7172 0.0157 12556TIP3 H294243 -0.000 2.339 12.664 -2.3847 1.3948 1.8624 12557TIP3 OH294244 9.263 6.679 0.886 -0.1420 0.1298 0.1381 12557TIP3 H194245 9.247 6.654 0.795 -0.4303 0.6641 0.0337 12557TIP3 H294246 9.264 6.775 0.885 1.1334 0.1443 0.4845 12558TIP3 OH294247 3.376 4.397 12.794 -0.3495 -0.0857 0.6443 12558TIP3 H194248 3.289 4.396 12.754 0.1801 -0.3268 -0.5634 12558TIP3 H294249 3.360 4.390 12.888 -1.6019 -0.7945 0.3963 12559TIP3 OH294250 0.399 7.839 0.868 -0.7636 0.0007 -0.3990 12559TIP3 H194251 0.337 7.779 0.910 -0.2086 0.7404 1.5956 12559TIP3 H294252 0.430 7.791 0.791 -0.2898 -2.3323 1.1334 12560TIP3 OH294253 7.174 4.336 13.127 -0.4264 -0.1480 -0.5250 12560TIP3 H194254 7.242 4.272 13.104 0.8844 1.0067 -0.0271 12560TIP3 H294255 7.092 4.288 13.118 0.4234 -1.5150 -1.4455 12561TIP3 OH294256 10.228 5.623 8.932 -0.0414 0.1547 0.3617 12561TIP3 H194257 10.280 5.635 8.853 -1.0669 0.0726 -0.3400 12561TIP3 H294258 10.156 5.686 8.924 0.1526 0.5380 1.4959 12562TIP3 OH294259 3.999 5.582 11.931 -0.7358 -0.6184 -0.1238 12562TIP3 H194260 3.964 5.649 11.989 -0.7716 -1.4644 0.8561 12562TIP3 H294261 4.094 5.594 11.934 -0.6351 -1.5103 1.2147 12563TIP3 OH294262 0.830 6.568 12.764 0.1191 -0.3190 -0.1494 12563TIP3 H194263 0.752 6.608 12.801 1.6709 2.1887 0.6629 12563TIP3 H294264 0.815 6.474 12.772 -3.0395 0.0279 -0.6482 12564TIP3 OH294265 9.892 1.177 11.674 -0.4928 -0.5296 0.0570 12564TIP3 H194266 9.967 1.117 11.668 -0.0150 0.1490 -1.1080 12564TIP3 H294267 9.926 1.252 11.724 -0.8777 -0.8925 0.8859 12565TIP3 OH294268 7.713 1.894 11.962 -0.0404 -0.0047 -0.5048 12565TIP3 H194269 7.786 1.922 11.907 0.2666 -0.9344 -0.5745 12565TIP3 H294270 7.635 1.918 11.912 0.2293 -2.2381 -2.0944 12566TIP3 OH294271 0.629 4.572 9.207 0.0437 -0.6389 -0.1834 12566TIP3 H194272 0.686 4.624 9.264 0.3456 -0.1336 -0.9402 12566TIP3 H294273 0.550 4.624 9.198 1.0766 0.6981 -2.5281 12567TIP3 OH294274 6.692 4.301 9.981 -0.2124 -0.3079 -0.8008 12567TIP3 H194275 6.655 4.389 9.968 1.2484 0.0236 -3.3933 12567TIP3 H294276 6.619 4.242 9.964 -1.3567 0.2929 1.4750 12568TIP3 OH294277 10.030 5.356 11.424 -0.4613 0.2750 -0.0837 12568TIP3 H194278 10.109 5.347 11.371 -0.8435 -0.1356 -0.5946 12568TIP3 H294279 9.989 5.437 11.391 -0.4830 0.2448 -0.1311 12569TIP3 OH294280 9.398 5.751 12.842 -0.7491 0.0243 0.3488 12569TIP3 H194281 9.366 5.834 12.875 1.8022 0.1488 2.8939 12569TIP3 H294282 9.485 5.741 12.880 -0.2827 -3.0805 -1.1408 12570TIP3 OH294283 11.097 5.009 10.283 0.4227 0.1903 0.8164 12570TIP3 H194284 11.183 5.010 10.242 0.3040 0.8942 0.5710 12570TIP3 H294285 11.047 4.944 10.233 0.2780 1.0333 -0.1610 12571TIP3 OH294286 2.670 3.983 11.735 0.0983 0.1869 0.1055 12571TIP3 H194287 2.668 3.981 11.831 -0.3430 -3.7467 0.1623 12571TIP3 H294288 2.762 3.993 11.713 0.2772 0.4671 0.9512 12572TIP3 OH294289 8.666 7.432 11.252 0.3842 0.0311 -0.2892 12572TIP3 H194290 8.688 7.524 11.267 0.3196 0.0016 -0.0033 12572TIP3 H294291 8.680 7.419 11.159 0.0492 0.4238 -0.3950 12573TIP3 OH294292 4.343 8.056 1.075 0.0664 0.2369 0.1928 12573TIP3 H194293 4.276 8.116 1.108 -0.5448 -1.0030 1.3217 12573TIP3 H294294 4.405 8.112 1.029 -0.4215 1.7460 1.2762 12574TIP3 OH294295 0.511 7.851 0.188 0.4530 0.2014 0.6196 12574TIP3 H194296 0.553 7.792 0.251 2.5193 0.7357 -0.1747 12574TIP3 H294297 0.462 7.913 0.242 0.1257 -0.8333 1.5600 12575TIP3 OH294298 4.651 4.079 1.326 -0.0223 0.3756 0.7185 12575TIP3 H194299 4.596 4.053 1.400 1.5731 -1.2780 1.4028 12575TIP3 H294300 4.596 4.140 1.276 -2.7333 -1.6104 1.0061 12576TIP3 OH294301 0.662 0.171 11.180 0.2399 0.7980 -0.5843 12576TIP3 H194302 0.672 0.263 11.205 0.0877 0.3845 1.0731 12576TIP3 H294303 0.575 0.166 11.141 1.4426 1.9618 -3.7901 12577TIP3 OH294304 11.605 6.311 1.521 -0.0563 -0.0931 0.0845 12577TIP3 H194305 11.533 6.372 1.536 0.4342 0.6234 -0.4060 12577TIP3 H294306 11.633 6.330 1.431 2.2010 1.2248 0.9799 12578TIP3 OH294307 7.419 6.662 11.025 -0.9179 -0.2603 0.2204 12578TIP3 H194308 7.470 6.648 11.104 -1.0390 1.7730 0.7092 12578TIP3 H294309 7.483 6.656 10.954 -0.3561 0.2754 0.6720 12579TIP3 OH294310 0.793 6.875 12.692 0.1224 -0.3995 0.2724 12579TIP3 H194311 0.830 6.813 12.629 -0.8308 0.9174 -1.6684 12579TIP3 H294312 0.736 6.821 12.747 0.3290 -1.4702 -0.5209 12580TIP3 OH294313 5.666 3.594 0.648 0.2096 -0.2026 -0.2587 12580TIP3 H194314 5.640 3.505 0.623 -1.2501 -0.0855 0.7540 12580TIP3 H294315 5.608 3.650 0.596 1.8688 0.2362 -1.7368 12581TIP3 OH294316 10.079 8.011 8.310 -0.4553 -0.0584 -0.0717 12581TIP3 H194317 10.008 8.069 8.283 0.1872 1.5089 1.4760 12581TIP3 H294318 10.093 7.954 8.234 -1.3708 1.5479 -1.5077 12582TIP3 OH294319 5.823 2.581 2.303 0.4826 0.0430 0.2381 12582TIP3 H194320 5.853 2.671 2.286 -0.4099 0.4879 0.9192 12582TIP3 H294321 5.793 2.583 2.394 -1.4373 -0.3891 -0.3316 12583TIP3 OH294322 6.040 4.424 3.794 -0.1162 -0.1589 0.7960 12583TIP3 H194323 5.960 4.404 3.745 -0.3399 -0.5277 1.2976 12583TIP3 H294324 6.012 4.428 3.885 0.0385 1.9047 0.7936 12584TIP3 OH294325 0.046 8.161 10.524 -0.1327 -0.0910 -0.3265 12584TIP3 H194326 0.070 8.226 10.458 1.2941 -0.4909 -0.2348 12584TIP3 H294327 0.065 8.204 10.607 -2.5364 0.6577 -0.0859 12585TIP3 OH294328 0.264 4.735 -0.022 -0.1259 0.1833 0.5559 12585TIP3 H194329 0.268 4.716 0.072 -1.1540 1.0471 0.7966 12585TIP3 H294330 0.307 4.820 -0.030 0.0901 0.0414 0.2166 12586TIP3 OH294331 11.498 7.175 8.353 -0.4195 -0.0542 -0.3009 12586TIP3 H194332 11.476 7.124 8.274 -3.5210 2.7872 -1.5228 12586TIP3 H294333 11.582 7.216 8.332 -0.5568 -0.3876 -1.5951 12587TIP3 OH294334 7.682 11.153 0.162 0.0958 -0.4722 -0.2917 12587TIP3 H194335 7.666 11.180 0.071 3.4818 -0.0764 -0.8801 12587TIP3 H294336 7.599 11.171 0.206 -1.6860 -0.6669 -3.2609 12588TIP3 OH294337 11.061 3.025 12.339 0.4299 -0.0529 -0.1892 12588TIP3 H194338 11.086 3.022 12.246 1.4065 2.9214 -0.1159 12588TIP3 H294339 10.982 2.972 12.344 0.3941 -0.3583 -2.7099 12589TIP3 OH294340 11.098 5.835 12.365 -0.2052 -0.3030 0.1391 12589TIP3 H194341 11.096 5.746 12.401 -0.8798 -0.1908 0.3987 12589TIP3 H294342 11.096 5.892 12.442 1.9621 -0.0249 0.0736 12590TIP3 OH294343 5.133 11.155 8.849 0.5025 -0.5362 0.7618 12590TIP3 H194344 5.094 11.165 8.762 -0.2873 3.3900 1.3586 12590TIP3 H294345 5.226 11.142 8.832 0.3041 -0.2066 -0.7119 12591TIP3 OH294346 8.965 6.148 3.667 0.4652 -0.0450 -0.0654 12591TIP3 H194347 8.908 6.095 3.612 0.6313 -0.5746 0.2621 12591TIP3 H294348 8.981 6.227 3.616 0.2218 -0.3160 -0.5709 12592TIP3 OH294349 1.383 10.662 0.907 0.1974 0.3571 0.4017 12592TIP3 H194350 1.299 10.637 0.868 -0.2447 -1.6679 2.3946 12592TIP3 H294351 1.365 10.744 0.952 -0.3479 0.6358 -0.3095 12593TIP3 OH294352 9.390 7.071 2.811 -0.2783 0.0451 0.0260 12593TIP3 H194353 9.442 7.086 2.890 -0.1298 -1.9684 0.3769 12593TIP3 H294354 9.303 7.050 2.843 -0.1244 -1.1730 -0.2832 12594TIP3 OH294355 0.278 4.770 3.044 0.5333 -0.0313 0.2017 12594TIP3 H194356 0.193 4.766 3.087 1.1334 -0.2013 1.4016 12594TIP3 H294357 0.314 4.682 3.053 0.6158 -0.1191 -0.8012 12595TIP3 OH294358 1.813 6.653 11.097 0.4902 -0.6824 -0.0511 12595TIP3 H194359 1.855 6.572 11.125 1.2973 0.0544 0.9510 12595TIP3 H294360 1.875 6.693 11.036 0.1389 -0.7618 -0.4655 12596TIP3 OH294361 1.572 3.028 10.632 0.2010 0.2804 -0.3408 12596TIP3 H194362 1.564 2.952 10.689 1.1960 -1.7952 -2.8025 12596TIP3 H294363 1.666 3.044 10.626 0.0092 1.8868 0.2735 12597TIP3 OH294364 9.160 6.697 10.901 0.0855 0.3200 0.6332 12597TIP3 H194365 9.113 6.618 10.876 2.0693 -1.3522 1.8654 12597TIP3 H294366 9.136 6.711 10.992 0.1259 0.8569 0.5635 12598TIP3 OH294367 3.581 10.285 9.392 -0.4818 0.5041 -0.0496 12598TIP3 H194368 3.493 10.281 9.430 -0.4120 -1.3215 -0.0075 12598TIP3 H294369 3.633 10.331 9.457 -1.2190 0.8481 0.3100 12599TIP3 OH294370 5.962 6.814 10.993 -0.3803 -0.7135 -0.2166 12599TIP3 H194371 6.037 6.872 11.006 -0.9858 -0.0329 0.2884 12599TIP3 H294372 5.976 6.776 10.906 -0.1217 0.4135 -0.6824 12600TIP3 OH294373 4.639 6.011 0.687 -0.4336 -0.2718 -0.2280 12600TIP3 H194374 4.642 6.060 0.769 0.7409 0.5756 -0.7393 12600TIP3 H294375 4.562 6.046 0.642 -0.9799 -0.6142 0.4151 12601TIP3 OH294376 7.402 9.973 13.568 0.3145 0.1719 -0.1627 12601TIP3 H194377 7.317 10.011 13.543 -0.0741 -2.2444 -2.9554 12601TIP3 H294378 7.456 9.983 13.490 2.2290 0.5129 1.1587 12602TIP3 OH294379 9.324 1.605 12.992 -0.1824 1.4660 0.6737 12602TIP3 H194380 9.285 1.610 13.079 -0.4650 1.6418 0.5395 12602TIP3 H294381 9.408 1.562 13.005 -0.1750 1.5982 1.0486 12603TIP3 OH294382 3.314 6.486 10.067 -0.0096 -0.0830 -0.4204 12603TIP3 H194383 3.387 6.542 10.095 0.3069 0.2920 -1.9067 12603TIP3 H294384 3.354 6.401 10.050 -0.4185 -0.6949 1.4025 12604TIP3 OH294385 5.941 0.115 2.206 0.2087 0.1150 0.7136 12604TIP3 H194386 5.949 0.105 2.111 2.6358 0.7910 0.7867 12604TIP3 H294387 5.874 0.182 2.217 -2.7435 -2.3824 -0.3093 12605TIP3 OH294388 3.412 0.986 12.472 0.2532 -0.4922 0.0172 12605TIP3 H194389 3.325 1.019 12.496 0.1484 -0.7548 0.0031 12605TIP3 H294390 3.446 0.948 12.553 0.4433 -0.1991 0.0758 12606TIP3 OH294391 0.387 1.114 9.485 -0.6143 -0.4842 0.0297 12606TIP3 H194392 0.403 1.069 9.568 -0.2892 0.8987 0.7437 12606TIP3 H294393 0.395 1.045 9.419 1.8855 -1.1325 0.8864 12607TIP3 OH294394 0.964 1.404 3.559 0.0752 0.2156 -0.1008 12607TIP3 H194395 0.996 1.485 3.599 -1.9057 0.9930 0.0527 12607TIP3 H294396 0.937 1.429 3.471 -1.0354 -0.1378 0.1247 12608TIP3 OH294397 8.782 4.321 10.218 -0.0566 0.0755 0.4865 12608TIP3 H194398 8.815 4.279 10.138 -2.1864 -0.8916 0.0420 12608TIP3 H294399 8.766 4.248 10.278 -2.0207 0.3614 0.3865 12609TIP3 OH294400 8.788 6.501 9.574 -0.0721 0.0924 0.6008 12609TIP3 H194401 8.780 6.429 9.511 -1.9370 -0.3438 1.2748 12609TIP3 H294402 8.720 6.562 9.549 1.1213 1.3908 0.3952 12610TIP3 OH294403 8.925 0.417 0.948 -0.2106 0.2208 -0.9343 12610TIP3 H194404 8.835 0.391 0.928 -0.3214 -0.5104 0.4178 12610TIP3 H294405 8.947 0.370 1.028 1.2362 0.7285 -0.9950 12611TIP3 OH294406 4.107 1.164 10.358 0.0397 0.0745 0.2062 12611TIP3 H194407 4.166 1.239 10.345 -1.2300 0.9777 -0.5608 12611TIP3 H294408 4.047 1.192 10.426 -2.6445 1.2401 -2.4068 12612TIP3 OH294409 9.618 8.847 10.320 0.4972 -0.2273 0.2709 12612TIP3 H194410 9.549 8.802 10.271 0.4481 -0.5295 0.6110 12612TIP3 H294411 9.575 8.874 10.401 1.1005 -1.5711 1.0651 12613TIP3 OH294412 7.371 4.571 11.643 0.0413 0.7337 0.4050 12613TIP3 H194413 7.306 4.554 11.575 -1.5494 0.7750 1.8502 12613TIP3 H294414 7.369 4.492 11.697 0.4654 1.1481 1.0367 12614TIP3 OH294415 3.946 5.327 4.704 0.3629 -0.3339 0.0973 12614TIP3 H194416 3.936 5.381 4.782 -3.0760 -0.4134 -0.1159 12614TIP3 H294417 3.893 5.249 4.722 1.1561 -1.3102 -1.5312 12615TIP3 OH294418 4.294 4.271 2.833 0.5450 -0.1318 0.2089 12615TIP3 H194419 4.315 4.243 2.922 -1.9028 -0.0098 0.8999 12615TIP3 H294420 4.299 4.190 2.781 -0.0730 -0.6208 0.8886 12616TIP3 OH294421 2.121 9.691 8.980 -0.2877 -0.0748 0.1390 12616TIP3 H194422 2.070 9.619 9.016 0.2256 -1.4827 -1.8214 12616TIP3 H294423 2.096 9.767 9.033 -2.5721 -1.2018 0.7749 12617TIP3 OH294424 3.406 4.622 9.487 0.1482 -0.1708 0.0961 12617TIP3 H194425 3.409 4.527 9.497 0.8283 -0.0951 0.7336 12617TIP3 H294426 3.399 4.636 9.392 0.8535 -0.8482 -0.0687 12618TIP3 OH294427 2.010 9.465 9.111 0.1703 0.0140 0.1900 12618TIP3 H194428 1.940 9.483 9.173 0.8374 -0.4666 1.1181 12618TIP3 H294429 1.970 9.408 9.046 -0.8870 1.5695 -0.5724 12619TIP3 OH294430 9.652 5.530 12.627 -0.4077 -1.1634 0.0247 12619TIP3 H194431 9.682 5.449 12.586 1.8600 -1.5390 2.1871 12619TIP3 H294432 9.577 5.503 12.681 -0.5722 -1.5207 -0.3763 12620TIP3 OH294433 4.456 9.614 9.377 -0.8310 -0.4545 -0.5491 12620TIP3 H194434 4.414 9.629 9.461 0.7101 -0.1748 0.2075 12620TIP3 H294435 4.450 9.520 9.363 3.0305 -1.3263 2.2343 12621TIP3 OH294436 2.107 4.161 11.452 0.1606 0.1473 -0.1791 12621TIP3 H194437 2.042 4.196 11.392 0.4709 1.7691 0.3625 12621TIP3 H294438 2.164 4.236 11.472 0.7563 -0.6241 1.2105 12622TIP3 OH294439 5.854 6.225 2.023 0.4424 0.3522 -0.2160 12622TIP3 H194440 5.892 6.312 2.031 1.1731 0.5595 -4.1641 12622TIP3 H294441 5.920 6.167 2.061 0.0267 1.3655 2.2786 12623TIP3 OH294442 10.823 4.218 4.186 0.2332 -0.6083 0.1924 12623TIP3 H194443 10.782 4.214 4.273 -2.6523 -1.6309 -1.0862 12623TIP3 H294444 10.844 4.311 4.174 -0.8394 -0.1775 1.3557 12624TIP3 OH294445 5.013 3.845 13.345 0.5772 -0.1545 0.7492 12624TIP3 H194446 5.044 3.834 13.255 -0.2453 0.3569 0.4049 12624TIP3 H294447 5.094 3.846 13.397 1.1986 1.6288 -0.1838 12625TIP3 OH294448 9.177 6.884 10.169 0.4598 -0.9201 -0.6033 12625TIP3 H194449 9.090 6.875 10.207 0.6403 0.8152 0.3227 12625TIP3 H294450 9.232 6.823 10.218 0.5352 0.7557 1.5346 12626TIP3 OH294451 5.063 9.983 1.702 -0.5987 -0.2504 0.2976 12626TIP3 H194452 5.081 10.014 1.613 0.6544 1.1327 0.9801 12626TIP3 H294453 5.145 9.941 1.729 -1.2374 -1.3745 0.5370 12627TIP3 OH294454 0.330 7.009 12.331 -0.2980 0.1812 -0.4861 12627TIP3 H194455 0.370 6.923 12.345 -2.4695 -0.5752 1.7497 12627TIP3 H294456 0.399 7.071 12.357 1.3794 -0.7966 -2.3419 12628TIP3 OH294457 0.480 6.435 9.275 0.4359 -0.7064 0.5789 12628TIP3 H194458 0.415 6.367 9.259 1.0088 -1.6711 2.1816 12628TIP3 H294459 0.431 6.517 9.268 -0.9282 -1.3975 1.5540 12629TIP3 OH294460 9.284 3.759 1.334 0.4560 0.2446 0.3108 12629TIP3 H194461 9.358 3.780 1.277 0.9819 -0.6340 0.6368 12629TIP3 H294462 9.317 3.775 1.422 -0.0416 0.7044 0.4118 12630TIP3 OH294463 11.176 4.860 0.676 0.0309 -0.0270 0.3015 12630TIP3 H194464 11.109 4.794 0.691 -1.4312 1.4551 0.4606 12630TIP3 H294465 11.233 4.854 0.752 0.8582 -2.1344 -0.4070 12631TIP3 OH294466 8.325 10.232 1.317 -0.7078 0.5391 0.3106 12631TIP3 H194467 8.257 10.187 1.367 0.4256 -2.4964 -0.6759 12631TIP3 H294468 8.407 10.211 1.364 -0.0107 0.5080 -0.8832 12632TIP3 OH294469 1.782 3.931 3.227 0.3535 0.6218 0.1127 12632TIP3 H194470 1.725 3.961 3.157 2.7256 0.0945 -2.2371 12632TIP3 H294471 1.742 3.850 3.258 -1.3366 1.4579 0.2279 12633TIP3 OH294472 7.753 10.581 9.498 0.1351 0.7856 0.4353 12633TIP3 H194473 7.780 10.495 9.466 -1.2184 0.3241 0.4272 12633TIP3 H294474 7.719 10.625 9.421 -1.3040 0.4223 0.8200 12634TIP3 OH294475 9.297 5.070 10.428 -0.5002 0.2784 0.0477 12634TIP3 H194476 9.277 5.137 10.494 1.6839 1.0669 -0.0013 12634TIP3 H294477 9.383 5.037 10.453 1.8207 2.6176 -3.8609 12635TIP3 OH294478 5.504 2.393 4.029 -0.3211 0.3057 -0.3043 12635TIP3 H194479 5.452 2.313 4.032 1.3104 -0.7784 0.5878 12635TIP3 H294480 5.530 2.401 3.937 -0.7832 0.0238 -0.4666 12636TIP3 OH294481 4.775 11.596 9.291 -0.2685 -0.5073 -0.1627 12636TIP3 H194482 4.857 11.547 9.281 0.2603 0.3681 -0.1420 12636TIP3 H294483 4.800 11.677 9.335 -1.0268 0.1004 -0.8230 12637TIP3 OH294484 4.286 2.619 1.016 0.0323 0.0912 0.5548 12637TIP3 H194485 4.197 2.620 0.979 -1.0278 1.4123 2.9152 12637TIP3 H294486 4.295 2.532 1.055 -0.8525 0.4263 1.5722 12638TIP3 OH294487 4.045 3.244 10.392 0.3652 0.2979 -0.6927 12638TIP3 H194488 4.085 3.330 10.383 0.7501 0.0994 -0.9355 12638TIP3 H294489 4.108 3.194 10.444 -0.6260 0.6508 0.9027 12639TIP3 OH294490 4.718 10.122 2.199 -0.8072 0.2544 0.3221 12639TIP3 H194491 4.736 10.041 2.152 -1.0515 0.4429 -0.1054 12639TIP3 H294492 4.804 10.154 2.225 -0.7580 -0.5485 1.1989 12640TIP3 OH294493 3.098 5.696 1.182 0.3657 -0.4132 -0.4016 12640TIP3 H194494 3.171 5.635 1.180 -0.4512 -1.4051 -0.6134 12640TIP3 H294495 3.047 5.676 1.104 -0.5275 -0.2351 0.1228 12641TIP3 OH294496 9.542 6.112 9.138 0.5769 -0.1614 -0.1057 12641TIP3 H194497 9.581 6.186 9.185 2.4189 -1.3548 0.3807 12641TIP3 H294498 9.502 6.151 9.061 0.2293 1.4942 0.8646 12642TIP3 OH294499 1.569 5.926 3.464 -0.1885 -0.0118 -0.3963 12642TIP3 H194500 1.553 5.947 3.372 -0.2397 0.1822 -0.3430 12642TIP3 H294501 1.482 5.912 3.501 -0.2485 1.0892 -0.0952 12643TIP3 OH294502 2.658 0.164 10.897 0.0650 0.4370 -0.3322 12643TIP3 H194503 2.688 0.114 10.973 -1.0824 -1.2661 -0.9409 12643TIP3 H294504 2.625 0.246 10.933 0.7134 0.1902 0.8578 12644TIP3 OH294505 3.581 3.203 9.729 -0.4242 -0.0531 0.5377 12644TIP3 H194506 3.605 3.287 9.688 -0.2521 0.7114 2.1307 12644TIP3 H294507 3.612 3.137 9.667 -2.0232 1.0355 -1.5750 12645TIP3 OH294508 10.786 4.770 10.897 -0.1010 0.0051 0.2184 12645TIP3 H194509 10.876 4.790 10.868 0.0439 0.5939 1.0284 12645TIP3 H294510 10.747 4.725 10.823 1.2396 -1.3351 0.2670 12646TIP3 OH294511 9.267 5.705 9.406 0.0972 0.5132 -0.3126 12646TIP3 H194512 9.332 5.709 9.475 0.1034 0.8464 -0.3354 12646TIP3 H294513 9.186 5.736 9.447 -0.1480 -0.2913 -0.1720 12647TIP3 OH294514 5.024 0.545 0.285 0.7024 -0.2208 0.6284 12647TIP3 H194515 5.027 0.501 0.200 -0.6176 -0.4479 0.6819 12647TIP3 H294516 5.011 0.638 0.263 -3.2428 -0.6297 0.5246 12648TIP3 OH294517 2.857 5.108 8.619 0.1094 -0.1184 0.0869 12648TIP3 H194518 2.907 5.032 8.587 0.8807 -0.2900 1.6537 12648TIP3 H294519 2.768 5.073 8.632 0.4940 -0.8136 0.9450 12649TIP3 OH294520 8.632 4.402 5.086 -0.7039 -0.2441 -0.5641 12649TIP3 H194521 8.698 4.416 5.153 -2.3933 1.1579 0.9009 12649TIP3 H294522 8.628 4.307 5.076 -0.3628 -0.4948 1.3049 12650TIP3 OH294523 7.585 5.149 0.214 0.4800 0.0691 -0.0583 12650TIP3 H194524 7.551 5.232 0.248 0.2107 0.9483 -2.2953 12650TIP3 H294525 7.661 5.174 0.162 -0.4115 -0.8929 -1.8923 12651TIP3 OH294526 8.159 10.710 2.695 -0.4671 0.6041 0.4934 12651TIP3 H194527 8.107 10.713 2.614 0.3418 0.3114 -0.0532 12651TIP3 H294528 8.192 10.800 2.705 -0.8594 0.7270 0.6994 12652TIP3 OH294529 11.297 3.373 3.022 -0.1308 -0.0556 -0.5192 12652TIP3 H194530 11.327 3.349 3.110 -0.6894 -2.2683 -0.8877 12652TIP3 H294531 11.353 3.447 2.998 -0.2719 0.9171 1.8567 12653TIP3 OH294532 4.073 6.237 9.324 -0.2727 -0.2774 -0.4896 12653TIP3 H194533 4.138 6.228 9.254 2.1415 -1.2023 1.7061 12653TIP3 H294534 4.076 6.154 9.370 1.3138 1.5186 3.1015 12654TIP3 OH294535 2.496 9.235 2.207 0.1810 0.2461 0.6497 12654TIP3 H194536 2.448 9.280 2.138 -0.8853 -1.5439 0.1539 12654TIP3 H294537 2.458 9.268 2.288 -2.7431 -1.8088 0.2799 12655TIP3 OH294538 4.663 8.015 11.303 0.5862 -0.1765 -0.5516 12655TIP3 H194539 4.629 7.957 11.371 -1.9082 2.8176 1.0361 12655TIP3 H294540 4.726 8.071 11.349 0.2175 0.7432 -1.1525 12656TIP3 OH294541 7.364 2.783 10.144 0.5258 0.2239 0.0314 12656TIP3 H194542 7.391 2.869 10.112 2.7851 0.1913 1.5926 12656TIP3 H294543 7.442 2.729 10.136 -0.2763 -1.1234 0.8886 12657TIP3 OH294544 7.013 4.685 13.128 0.2318 0.4088 0.3144 12657TIP3 H194545 6.958 4.754 13.166 -0.0006 0.6577 -0.4522 12657TIP3 H294546 7.074 4.732 13.071 -0.6998 -0.0879 -1.1495 12658TIP3 OH294547 2.860 8.719 8.887 0.2630 0.1018 0.5439 12658TIP3 H194548 2.888 8.675 8.968 -0.4571 -0.3299 0.5600 12658TIP3 H294549 2.861 8.651 8.821 -2.5482 -0.4180 0.9221 12659TIP3 OH294550 9.122 0.225 12.732 -0.1984 -0.4751 0.5271 12659TIP3 H194551 9.164 0.190 12.653 1.6594 0.7414 0.9118 12659TIP3 H294552 9.181 0.201 12.803 -0.9374 -0.0163 1.3096 12660TIP3 OH294553 4.148 3.505 10.394 -0.0658 -0.0885 -0.6015 12660TIP3 H194554 4.166 3.525 10.486 0.4218 -3.1498 0.0771 12660TIP3 H294555 4.085 3.572 10.367 0.9255 1.8062 1.4740 12661TIP3 OH294556 4.383 10.036 11.719 -0.2968 -0.0559 0.7022 12661TIP3 H194557 4.434 10.032 11.638 3.7751 -2.6984 3.0683 12661TIP3 H294558 4.297 10.002 11.694 0.7481 -0.7305 -2.4991 12662TIP3 OH294559 1.140 6.495 4.376 -0.0454 -0.5868 0.5813 12662TIP3 H194560 1.061 6.446 4.353 -0.3741 -0.9267 2.3437 12662TIP3 H294561 1.174 6.526 4.292 -3.1177 1.2770 -0.1041 12663TIP3 OH294562 1.854 2.310 3.899 -0.1431 -0.5185 0.8506 12663TIP3 H194563 1.767 2.347 3.907 -0.7977 -1.4943 -1.1281 12663TIP3 H294564 1.850 2.227 3.947 -0.1053 -0.2738 1.2809 12664TIP3 OH294565 2.439 0.847 11.487 0.3060 0.1438 0.3589 12664TIP3 H194566 2.505 0.799 11.537 0.3542 0.0200 0.1767 12664TIP3 H294567 2.469 0.843 11.397 0.9254 1.5146 0.4841 12665TIP3 OH294568 6.214 2.420 12.112 0.1806 -0.7816 -0.0633 12665TIP3 H194569 6.133 2.381 12.145 0.7540 -1.1770 0.9258 12665TIP3 H294570 6.282 2.357 12.136 0.6910 -0.8813 -1.6591 12666TIP3 OH294571 0.757 6.076 12.582 -0.5392 -0.4741 -0.4345 12666TIP3 H194572 0.729 6.095 12.672 -0.0574 0.1153 -0.4009 12666TIP3 H294573 0.732 5.984 12.568 -2.1356 -0.0909 -0.2972 12667TIP3 OH294574 11.618 7.845 9.599 0.2963 -0.7465 -0.2228 12667TIP3 H194575 11.601 7.901 9.675 2.7264 -1.6941 1.1435 12667TIP3 H294576 11.604 7.756 9.631 -1.2060 -1.0927 -1.6919 12668TIP3 OH294577 0.158 1.450 12.336 0.3390 0.3451 -0.0071 12668TIP3 H194578 0.186 1.424 12.248 -0.0692 -0.0216 -0.0278 12668TIP3 H294579 0.221 1.406 12.394 0.5441 0.5016 -0.1090 12669TIP3 OH294580 9.715 11.542 1.534 0.6053 -0.9193 -0.3692 12669TIP3 H194581 9.800 11.565 1.495 0.3986 1.4888 0.4283 12669TIP3 H294582 9.721 11.573 1.624 -1.4079 0.0746 -0.5321 12670TIP3 OH294583 11.251 5.472 12.236 0.2363 0.1669 -0.1971 12670TIP3 H194584 11.189 5.501 12.303 0.3603 1.4287 -0.6078 12670TIP3 H294585 11.232 5.526 12.159 3.0375 2.0294 0.2382 12671TIP3 OH294586 5.572 9.569 1.633 0.1931 -0.1393 -0.6722 12671TIP3 H194587 5.644 9.595 1.690 -1.5169 1.2261 0.9803 12671TIP3 H294588 5.537 9.651 1.599 -1.2044 -0.6894 -0.6126 12672TIP3 OH294589 5.545 0.263 9.140 -0.4347 0.0416 -0.7028 12672TIP3 H194590 5.632 0.293 9.114 -1.0971 0.7774 -2.1516 12672TIP3 H294591 5.558 0.172 9.166 0.9397 0.4485 0.1489 12673TIP3 OH294592 7.847 0.649 0.202 -0.2083 -0.5192 -0.1997 12673TIP3 H194593 7.909 0.606 0.262 0.8507 1.1559 -0.0378 12673TIP3 H294594 7.780 0.686 0.260 1.2895 1.8815 0.1437 12674TIP3 OH294595 10.388 5.333 9.827 0.2987 0.0073 -0.5578 12674TIP3 H194596 10.475 5.331 9.787 0.9084 -1.3334 0.7456 12674TIP3 H294597 10.388 5.260 9.888 -0.5729 1.8776 1.8659 12675TIP3 OH294598 3.608 2.707 10.155 -0.2015 0.2199 0.4757 12675TIP3 H194599 3.700 2.735 10.161 -0.3596 0.8925 -0.1286 12675TIP3 H294600 3.561 2.771 10.208 -0.3619 0.0893 0.4879 12676TIP3 OH294601 7.777 2.574 11.192 0.2056 -0.2293 -0.3488 12676TIP3 H194602 7.842 2.642 11.175 0.4088 -0.3768 -0.1646 12676TIP3 H294603 7.753 2.541 11.105 -0.6471 0.7730 -0.5157 12677TIP3 OH294604 7.080 5.601 10.762 0.2468 -1.0849 0.6207 12677TIP3 H194605 7.127 5.518 10.768 0.1812 -1.0964 1.0242 12677TIP3 H294606 7.133 5.655 10.704 0.7677 -1.0951 1.0818 12678TIP3 OH294607 2.804 7.616 13.238 -0.0091 -0.1016 -0.4843 12678TIP3 H194608 2.809 7.703 13.277 0.4580 0.0321 -0.8224 12678TIP3 H294609 2.718 7.583 13.263 -0.2636 0.5326 -0.5030 12679TIP3 OH294610 2.073 5.038 3.138 -0.2625 0.1432 0.0811 12679TIP3 H194611 2.161 5.066 3.161 0.2173 -2.1326 1.3601 12679TIP3 H294612 2.085 4.973 3.069 -0.6863 -1.4851 1.4430 12680TIP3 OH294613 7.313 5.900 0.385 0.0803 0.3209 0.2610 12680TIP3 H194614 7.321 5.805 0.380 -0.1349 0.2217 1.6309 12680TIP3 H294615 7.395 5.933 0.347 1.1874 -0.4569 1.8965 12681TIP3 OH294616 3.181 9.771 11.303 -0.9652 0.2012 -0.2848 12681TIP3 H194617 3.225 9.712 11.241 1.0383 0.4638 0.8062 12681TIP3 H294618 3.252 9.804 11.358 -2.3786 1.8139 0.6333 12682TIP3 OH294619 1.377 5.323 0.194 0.2833 -0.0277 0.6170 12682TIP3 H194620 1.418 5.304 0.279 2.5883 1.8858 0.0585 12682TIP3 H294621 1.382 5.418 0.186 1.3240 -0.2152 -2.1703 12683TIP3 OH294622 7.683 1.287 13.085 0.1029 0.2179 0.0347 12683TIP3 H194623 7.690 1.374 13.124 2.5476 0.5031 -0.8672 12683TIP3 H294624 7.743 1.232 13.136 -1.9848 -1.2021 1.0911 12684TIP3 OH294625 4.057 6.145 3.911 0.3771 0.3928 -0.6671 12684TIP3 H194626 3.967 6.115 3.920 -0.3933 2.7937 0.6657 12684TIP3 H294627 4.090 6.101 3.833 -1.7570 -0.9529 -0.8860 12685TIP3 OH294628 4.685 1.784 10.932 0.0545 0.0405 -0.3393 12685TIP3 H194629 4.764 1.752 10.975 0.5595 2.4828 0.7260 12685TIP3 H294630 4.703 1.772 10.838 0.4800 -1.9598 -0.0503 12686TIP3 OH294631 7.644 6.245 10.508 -0.0304 -0.5206 -0.1821 12686TIP3 H194632 7.644 6.341 10.514 0.8056 -0.5204 -0.1591 12686TIP3 H294633 7.671 6.216 10.595 -0.3891 -0.7880 -0.1551 12687TIP3 OH294634 3.474 1.919 11.277 0.1806 0.0884 -0.3750 12687TIP3 H194635 3.514 1.980 11.215 -0.3009 0.6450 -0.1422 12687TIP3 H294636 3.512 1.834 11.254 -0.4813 0.1678 -1.8648 12688TIP3 OH294637 3.759 0.522 9.835 -0.2296 -0.1456 -0.5147 12688TIP3 H194638 3.770 0.544 9.927 0.7947 -2.5646 0.0153 12688TIP3 H294639 3.696 0.586 9.802 -1.7771 -0.1157 2.2282 12689TIP3 OH294640 5.787 9.767 12.682 -0.3597 -0.6205 -0.0713 12689TIP3 H194641 5.762 9.727 12.599 -1.6186 -1.4720 0.6932 12689TIP3 H294642 5.873 9.807 12.665 -1.1831 0.3958 -2.1436 12690TIP3 OH294643 1.632 1.531 12.555 -0.2433 0.3938 0.0620 12690TIP3 H194644 1.683 1.591 12.610 0.3333 0.6892 -0.7770 12690TIP3 H294645 1.689 1.513 12.480 -0.9629 -0.1099 -0.3708 12691TIP3 OH294646 9.344 3.875 12.936 0.1289 0.4517 0.0792 12691TIP3 H194647 9.316 3.822 13.010 -0.6986 -0.1581 -0.6461 12691TIP3 H294648 9.262 3.908 12.898 0.6322 2.8204 0.8964 12692TIP3 OH294649 7.419 1.286 0.688 0.4872 0.3244 0.6105 12692TIP3 H194650 7.325 1.283 0.669 0.5236 0.5949 0.3816 12692TIP3 H294651 7.432 1.371 0.729 0.7035 0.4682 0.2467 12693TIP3 OH294652 11.382 3.639 11.276 0.0057 -0.3122 0.1133 12693TIP3 H194653 11.317 3.595 11.221 -0.1663 1.0229 -0.8056 12693TIP3 H294654 11.347 3.634 11.365 -0.5897 -0.9549 -0.1496 12694TIP3 OH294655 1.288 11.318 11.779 0.3506 -0.2364 -0.3413 12694TIP3 H194656 1.273 11.224 11.778 1.3666 -0.4059 -1.2382 12694TIP3 H294657 1.256 11.349 11.695 1.0704 0.0350 -0.5225 12695TIP3 OH294658 3.052 6.128 13.322 -0.1059 -0.5217 0.1145 12695TIP3 H194659 3.015 6.202 13.370 0.3329 0.7282 -1.3718 12695TIP3 H294660 3.066 6.061 13.388 -1.9780 0.1332 1.2626 12696TIP3 OH294661 2.948 8.395 0.126 0.1362 -0.5549 0.0995 12696TIP3 H194662 3.010 8.460 0.160 -0.1094 -0.9652 1.3727 12696TIP3 H294663 2.965 8.316 0.177 -0.7987 -0.9571 -0.1948 12697TIP3 OH294664 11.258 6.109 9.894 -0.1796 0.2353 0.3134 12697TIP3 H194665 11.283 6.020 9.921 -2.1336 -0.8949 -1.3245 12697TIP3 H294666 11.335 6.162 9.915 2.2355 -2.3383 -1.2477 12698TIP3 OH294667 7.412 10.379 13.621 -0.2932 0.3657 -0.3337 12698TIP3 H194668 7.453 10.335 13.696 2.8951 0.4605 -1.8693 12698TIP3 H294669 7.413 10.314 13.551 -2.9089 0.3986 -0.5272 12699TIP3 OH294670 9.638 9.285 11.979 -0.2898 0.6074 0.4665 12699TIP3 H194671 9.730 9.309 11.981 -0.2441 0.3796 1.4592 12699TIP3 H294672 9.593 9.364 11.947 0.1646 0.9724 0.7326 12700TIP3 OH294673 8.812 5.954 13.285 0.2662 -0.8178 -0.1387 12700TIP3 H194674 8.823 5.943 13.380 0.0969 -2.6376 -0.3032 12700TIP3 H294675 8.901 5.964 13.252 0.2681 4.0063 0.5409 12701TIP3 OH294676 1.257 3.494 0.723 -0.2865 -0.7345 0.3829 12701TIP3 H194677 1.258 3.578 0.679 -1.8381 -0.2525 1.1924 12701TIP3 H294678 1.214 3.511 0.807 3.8618 -1.2498 2.8799 12702TIP3 OH294679 11.590 1.827 11.752 0.5661 1.0233 0.3000 12702TIP3 H194680 11.670 1.852 11.797 0.9047 -0.6068 0.6737 12702TIP3 H294681 11.534 1.791 11.821 0.7687 -0.7471 -0.4116 12703TIP3 OH294682 1.636 5.197 12.928 0.0638 0.1792 0.3914 12703TIP3 H194683 1.662 5.112 12.964 -0.5609 0.1548 0.7994 12703TIP3 H294684 1.579 5.235 12.994 -0.4515 0.4906 -0.2118 12704TIP3 OH294685 11.297 0.817 9.169 0.2454 0.4707 -0.5237 12704TIP3 H194686 11.292 0.723 9.186 0.0209 0.3974 -0.9644 12704TIP3 H294687 11.232 0.832 9.100 0.0279 1.0082 -0.2109 12705TIP3 OH294688 5.261 10.121 2.771 0.3627 -0.4147 -0.2636 12705TIP3 H194689 5.224 10.201 2.807 1.5378 0.8081 -1.6665 12705TIP3 H294690 5.351 10.120 2.802 0.8150 -0.3494 -1.5286 12706TIP3 OH294691 10.324 8.220 8.907 -0.2064 0.0451 -0.2760 12706TIP3 H194692 10.400 8.190 8.857 -0.6683 -3.9047 1.0348 12706TIP3 H294693 10.362 8.266 8.982 0.6900 0.8786 -1.2072 12707TIP3 OH294694 8.901 8.366 11.676 0.2069 0.3311 0.0060 12707TIP3 H194695 8.916 8.406 11.762 1.4843 -1.2666 0.5647 12707TIP3 H294696 8.896 8.272 11.693 -2.1302 0.1201 -1.3515 12708TIP3 OH294697 1.249 0.167 9.836 -0.3796 0.3034 0.8679 12708TIP3 H194698 1.224 0.086 9.790 -0.8255 0.7495 0.3173 12708TIP3 H294699 1.184 0.231 9.809 0.9177 1.3024 0.0269 12709TIP3 OH294700 11.153 8.983 12.932 0.2138 -0.0913 0.1003 12709TIP3 H194701 11.065 9.015 12.914 0.0798 -1.4947 -2.1207 12709TIP3 H294702 11.211 9.056 12.908 -0.2930 1.1877 2.4719 12710TIP3 OH294703 9.098 8.084 11.741 -0.2214 0.1910 -1.3788 12710TIP3 H194704 9.009 8.112 11.764 -0.8403 0.7204 -4.0529 12710TIP3 H294705 9.093 7.989 11.739 -0.4187 0.1710 -0.5247 12711TIP3 OH294706 0.169 1.526 10.641 0.2143 -0.0260 0.3035 12711TIP3 H194707 0.236 1.470 10.679 0.5813 0.0560 -0.2281 12711TIP3 H294708 0.155 1.491 10.553 1.0707 1.2479 -0.3517 12712TIP3 OH294709 0.002 4.823 12.158 -0.0191 0.1199 0.3405 12712TIP3 H194710 0.080 4.837 12.104 -0.1063 -0.2951 0.1005 12712TIP3 H294711 0.027 4.854 12.245 -0.2614 1.9255 -0.1870 12713TIP3 OH294712 5.753 7.437 10.469 0.1001 0.2248 -0.3011 12713TIP3 H194713 5.665 7.429 10.433 -0.5603 0.3464 1.2158 12713TIP3 H294714 5.773 7.530 10.464 0.2741 0.1639 -0.8940 12714TIP3 OH294715 10.412 5.413 9.015 0.1208 0.3185 0.5564 12714TIP3 H194716 10.371 5.499 9.023 1.0194 1.1911 -2.8230 12714TIP3 H294717 10.353 5.364 8.957 1.8078 0.2665 -1.2085 12715TIP3 OH294718 11.434 4.030 10.709 0.4559 0.0641 -0.0070 12715TIP3 H194719 11.403 4.120 10.722 2.7137 0.6470 2.0050 12715TIP3 H294720 11.432 3.991 10.796 1.0788 -1.3124 -0.5802 12716TIP3 OH294721 2.061 6.446 11.837 0.0214 -0.5082 0.5941 12716TIP3 H194722 2.000 6.505 11.882 -0.3874 -1.9720 2.0587 12716TIP3 H294723 2.141 6.450 11.888 0.5341 -0.0803 -0.2081 12717TIP3 OH294724 1.482 3.184 12.796 -0.1625 0.2855 0.2964 12717TIP3 H194725 1.405 3.141 12.833 -1.3685 1.2753 -0.9774 12717TIP3 H294726 1.540 3.197 12.871 -0.5775 -1.7833 1.0325 12718TIP3 OH294727 7.073 10.182 10.900 0.0422 0.3421 0.0064 12718TIP3 H194728 7.042 10.233 10.825 -0.4504 -0.7216 -0.5163 12718TIP3 H294729 7.142 10.127 10.864 -0.4664 -0.4599 0.2515 12719TIP3 OH294730 0.287 1.824 10.491 -0.0804 0.0736 -0.4784 12719TIP3 H194731 0.328 1.806 10.406 1.3388 0.9855 -0.0295 12719TIP3 H294732 0.330 1.764 10.551 -0.3963 0.0839 -0.2430 12720TIP3 OH294733 8.167 4.347 11.615 0.5266 0.0486 0.6568 12720TIP3 H194734 8.073 4.365 11.616 0.5024 0.4045 -1.7347 12720TIP3 H294735 8.178 4.272 11.674 -1.6390 -1.5337 -0.7879 12721TIP3 OH294736 4.128 1.571 0.761 0.1556 -0.1696 -0.2009 12721TIP3 H194737 4.219 1.598 0.755 0.1751 -0.1230 0.2608 12721TIP3 H294738 4.113 1.517 0.683 0.2114 0.8880 -0.9648 12722TIP3 OH294739 9.645 10.560 11.055 -0.1786 -0.6506 -0.5078 12722TIP3 H194740 9.682 10.582 11.140 -1.1868 -1.2409 0.1099 12722TIP3 H294741 9.694 10.613 10.993 0.0990 0.3166 0.5090 12723TIP3 OH294742 10.116 6.528 10.269 -0.1665 -0.1012 -0.2367 12723TIP3 H194743 10.025 6.507 10.246 0.1957 -0.4663 -1.3926 12723TIP3 H294744 10.162 6.532 10.185 1.3246 -1.9748 0.4093 12724TIP3 OH294745 10.880 6.404 12.672 0.8407 -0.0147 -0.3137 12724TIP3 H194746 10.858 6.469 12.605 -4.2758 -0.5188 0.4515 12724TIP3 H294747 10.882 6.320 12.626 -2.1170 -0.2891 -0.1371 12725TIP3 OH294748 10.153 6.271 11.804 -0.2771 -0.1210 -0.2454 12725TIP3 H194749 10.236 6.256 11.758 0.3692 -0.1333 0.8821 12725TIP3 H294750 10.137 6.190 11.851 -0.4783 0.1987 0.2408 12726TIP3 OH294751 0.702 3.917 11.591 0.8642 -0.4726 0.0798 12726TIP3 H194752 0.745 3.880 11.668 1.2308 -2.1246 -0.8729 12726TIP3 H294753 0.635 3.853 11.567 -0.2288 0.7028 -0.1492 12727TIP3 OH294754 7.729 4.203 11.780 -0.9373 0.5496 0.5061 12727TIP3 H194755 7.761 4.175 11.865 -1.4081 -0.5034 0.3452 12727TIP3 H294756 7.659 4.142 11.758 -1.4171 1.3337 -0.2474 12728TIP3 OH294757 8.665 6.837 12.090 -0.3341 0.3172 0.3368 12728TIP3 H194758 8.577 6.801 12.089 -0.3714 0.3327 1.6945 12728TIP3 H294759 8.713 6.785 12.024 -1.5437 0.9022 -1.0624 12729TIP3 OH294760 2.097 6.911 12.005 0.1852 -0.1737 0.0163 12729TIP3 H194761 2.022 6.921 11.947 -0.2232 2.0221 0.8373 12729TIP3 H294762 2.125 7.000 12.024 0.5563 -0.7859 2.8369 12730TIP3 OH294763 10.790 0.861 11.658 0.0554 0.2944 0.0900 12730TIP3 H194764 10.747 0.934 11.701 -0.5220 -0.3047 0.5486 12730TIP3 H294765 10.883 0.877 11.669 -0.0770 0.1522 1.5809 12731TIP3 OH294766 6.172 2.631 13.461 0.6018 -0.2800 0.2915 12731TIP3 H194767 6.175 2.722 13.433 -1.2340 -0.6379 -1.2932 12731TIP3 H294768 6.257 2.595 13.437 0.1792 0.2307 -2.2194 12732TIP3 OH294769 2.603 6.782 10.096 -0.2612 -0.6716 0.1552 12732TIP3 H194770 2.664 6.833 10.149 -2.2254 1.5389 0.4146 12732TIP3 H294771 2.546 6.739 10.160 0.5726 -2.2263 -0.1019 12733TIP3 OH294772 1.281 5.448 2.849 -0.1936 0.0041 -0.3759 12733TIP3 H194773 1.281 5.525 2.905 1.0272 -0.0893 -0.2171 12733TIP3 H294774 1.295 5.483 2.761 -0.8875 0.0532 -0.4715 12734TIP3 OH294775 3.295 9.070 10.114 0.2154 -0.3943 -0.5042 12734TIP3 H194776 3.266 9.158 10.091 -0.6291 -0.9096 -1.4921 12734TIP3 H294777 3.348 9.042 10.040 1.3248 -0.3544 0.2564 12735TIP3 OH294778 11.441 6.831 11.518 -0.0910 0.0360 0.5442 12735TIP3 H194779 11.525 6.828 11.562 -0.4424 0.0447 1.2181 12735TIP3 H294780 11.379 6.796 11.581 -0.6704 0.4768 0.2301 12736TIP3 OH294781 10.286 3.875 9.027 0.5595 0.6675 0.2583 12736TIP3 H194782 10.353 3.897 8.963 0.5269 -1.6590 -0.6881 12736TIP3 H294783 10.261 3.785 9.005 -0.9623 0.5360 2.2524 12737TIP3 OH294784 10.122 5.291 2.141 0.2776 -0.3212 -0.3006 12737TIP3 H194785 10.178 5.258 2.070 0.5884 -1.9200 0.6358 12737TIP3 H294786 10.184 5.324 2.206 0.0088 0.5480 -0.4716 12738TIP3 OH294787 3.333 5.707 13.327 -0.3215 -0.2706 -0.5013 12738TIP3 H194788 3.262 5.654 13.362 1.8097 -2.5664 0.6541 12738TIP3 H294789 3.381 5.648 13.268 1.6179 0.6273 0.0993 12739TIP3 OH294790 0.352 3.635 9.798 -0.4663 0.6149 -0.0075 12739TIP3 H194791 0.389 3.579 9.730 -1.8829 -1.7758 1.0488 12739TIP3 H294792 0.427 3.660 9.852 0.2615 -0.0220 -0.6951 12740TIP3 OH294793 5.798 10.886 3.866 0.4203 -0.0820 0.3145 12740TIP3 H194794 5.795 10.961 3.925 -2.6316 -0.0511 0.2611 12740TIP3 H294795 5.787 10.924 3.778 -1.8541 -0.5309 0.3379 12741TIP3 OH294796 4.144 5.705 1.200 -0.5582 -0.3854 0.1903 12741TIP3 H194797 4.167 5.645 1.271 -1.7120 -0.8872 0.1645 12741TIP3 H294798 4.065 5.667 1.161 -2.2997 1.9655 1.1761 12742TIP3 OH294799 8.577 11.352 10.281 -0.2363 0.3153 -0.1101 12742TIP3 H194800 8.565 11.267 10.239 -1.2748 -0.0440 0.8557 12742TIP3 H294801 8.516 11.410 10.235 -0.6713 0.1550 0.2616 12743TIP3 OH294802 10.055 4.716 0.912 0.1287 0.0850 0.3679 12743TIP3 H194803 10.010 4.773 0.974 -1.3839 -0.3358 -0.2893 12743TIP3 H294804 9.985 4.669 0.868 1.2860 -1.5777 0.2049 12744TIP3 OH294805 1.099 4.708 8.453 -0.0612 -0.3691 0.1933 12744TIP3 H194806 1.099 4.755 8.369 0.5777 -0.4665 0.1319 12744TIP3 H294807 1.049 4.764 8.512 1.8792 1.1534 0.5265 12745TIP3 OH294808 11.394 5.775 12.154 -0.5266 0.3116 0.1839 12745TIP3 H194809 11.453 5.839 12.115 -0.4848 1.0710 1.4171 12745TIP3 H294810 11.341 5.743 12.081 0.0223 1.1399 -0.6022 12746TIP3 OH294811 9.950 2.718 11.208 0.6221 0.0170 -0.0454 12746TIP3 H194812 9.880 2.722 11.273 0.5549 -0.1268 -0.1082 12746TIP3 H294813 10.031 2.717 11.258 0.5586 -0.5581 0.0494 12747TIP3 OH294814 7.797 8.550 0.025 -0.4035 -0.1522 -0.4075 12747TIP3 H194815 7.850 8.626 0.000 1.0539 0.0491 2.8561 12747TIP3 H294816 7.836 8.477 -0.023 -0.7817 0.8336 -2.3162 12748TIP3 OH294817 3.405 6.090 3.143 -0.0783 0.3845 0.0928 12748TIP3 H194818 3.358 6.085 3.227 -0.7564 0.0966 -0.2975 12748TIP3 H294819 3.386 6.007 3.100 -0.1023 0.7129 -0.5406 12749TIP3 OH294820 2.657 9.443 0.794 -0.1877 -0.8275 0.0156 12749TIP3 H194821 2.718 9.473 0.727 -1.9654 1.4011 -0.7029 12749TIP3 H294822 2.622 9.361 0.759 -1.4211 0.5200 -2.0909 12750TIP3 OH294823 6.844 8.189 10.656 -0.1662 -0.5615 -0.0828 12750TIP3 H194824 6.760 8.235 10.653 -0.1600 -0.2914 2.1876 12750TIP3 H294825 6.902 8.243 10.603 -1.4422 -0.9158 -1.9607 12751TIP3 OH294826 10.985 8.979 10.023 1.1830 -0.5036 -0.1788 12751TIP3 H194827 10.944 8.909 9.971 -0.3660 -0.4696 0.9375 12751TIP3 H294828 11.015 8.935 10.103 1.5549 -0.1544 -0.1233 12752TIP3 OH294829 10.881 6.860 12.225 -0.1225 -0.2946 0.7071 12752TIP3 H194830 10.819 6.901 12.164 0.1465 0.4877 0.9533 12752TIP3 H294831 10.838 6.778 12.249 -1.4338 0.5676 1.4541 12753TIP3 OH294832 10.122 6.660 2.677 0.6424 -0.1100 -0.5128 12753TIP3 H194833 10.046 6.626 2.631 0.3338 1.4505 -1.2419 12753TIP3 H294834 10.174 6.583 2.699 -0.7516 -1.1335 -0.7010 12754TIP3 OH294835 0.737 0.532 9.475 -0.2288 0.0406 0.3241 12754TIP3 H194836 0.805 0.587 9.438 -0.4349 0.6127 0.7770 12754TIP3 H294837 0.780 0.449 9.495 0.2290 0.2515 0.2044 12755TIP3 OH294838 5.324 4.291 13.351 0.0737 0.5837 -0.6495 12755TIP3 H194839 5.406 4.272 13.307 0.7777 0.0480 0.8294 12755TIP3 H294840 5.309 4.384 13.333 0.6179 0.5159 -1.5225 12756TIP3 OH294841 9.170 2.877 1.220 -0.2835 0.3155 0.5889 12756TIP3 H194842 9.075 2.865 1.210 -0.4557 0.7901 1.5236 12756TIP3 H294843 9.208 2.798 1.183 -1.0426 0.1678 0.0998 12757TIP3 OH294844 4.960 6.114 11.574 -0.0940 -0.5228 0.6449 12757TIP3 H194845 5.040 6.144 11.532 -0.0193 -1.5377 0.0262 12757TIP3 H294846 4.899 6.099 11.502 0.3872 -3.3483 0.7120 12758TIP3 OH294847 8.277 3.069 9.280 -0.0316 -0.2093 -0.0050 12758TIP3 H194848 8.208 3.012 9.314 0.4436 0.9000 3.2086 12758TIP3 H294849 8.239 3.156 9.279 1.2220 0.4289 1.8747 12759TIP3 OH294850 5.391 11.287 13.538 -0.0575 -0.6760 -0.3799 12759TIP3 H194851 5.333 11.361 13.556 1.6687 0.6103 0.0597 12759TIP3 H294852 5.332 11.218 13.506 -2.2776 -0.5351 2.9500 12760TIP3 OH294853 1.511 5.514 13.385 0.3020 0.2122 -0.0003 12760TIP3 H194854 1.481 5.468 13.464 1.2018 -1.1572 -0.4172 12760TIP3 H294855 1.431 5.549 13.346 -0.4266 -0.9743 0.3756 12761TIP3 OH294856 10.227 5.449 11.607 0.1368 -0.5836 -0.4266 12761TIP3 H194857 10.155 5.451 11.669 -1.2517 0.9063 -1.9829 12761TIP3 H294858 10.241 5.356 11.588 0.9112 -1.1241 2.3532 12762TIP3 OH294859 0.367 10.100 9.460 -0.4212 0.2976 0.3631 12762TIP3 H194860 0.425 10.173 9.478 -1.6745 0.9786 1.8096 12762TIP3 H294861 0.343 10.109 9.368 -0.4704 1.6556 0.5021 12763TIP3 OH294862 6.209 4.939 10.233 0.1775 0.2700 0.0583 12763TIP3 H194863 6.128 4.925 10.184 1.3255 -2.0530 -1.3918 12763TIP3 H294864 6.181 4.970 10.318 -2.2479 -0.4309 -0.4197 12764TIP3 OH294865 3.029 5.071 12.843 -0.2713 0.4115 0.5205 12764TIP3 H194866 2.959 5.126 12.878 0.6558 -0.0416 3.3809 12764TIP3 H294867 2.983 4.999 12.800 -1.4908 1.8460 -0.6939 12765TIP3 OH294868 6.565 11.563 10.162 -0.1272 0.3800 -0.3146 12765TIP3 H194869 6.485 11.576 10.112 0.3664 -0.0874 -1.2412 12765TIP3 H294870 6.622 11.513 10.104 -0.9977 -3.9167 2.1003 12766TIP3 OH294871 10.969 6.970 13.562 -0.0180 -0.3956 0.5068 12766TIP3 H194872 10.921 7.047 13.594 0.1789 0.0920 -0.3496 12766TIP3 H294873 10.937 6.898 13.616 0.0253 0.3369 1.5415 12767TIP3 OH294874 4.222 9.354 2.862 -0.0176 0.2574 0.8157 12767TIP3 H194875 4.317 9.358 2.867 -0.0924 0.9697 2.6640 12767TIP3 H294876 4.200 9.265 2.891 0.0400 0.6904 2.2575 12768TIP3 OH294877 4.390 6.338 11.141 0.6293 -0.6021 -0.0773 12768TIP3 H194878 4.462 6.289 11.180 0.4867 -1.2444 -0.5929 12768TIP3 H294879 4.311 6.302 11.181 0.2703 -3.0750 -2.6675 12769TIP3 OH294880 8.072 1.340 1.655 0.1146 0.4624 0.5644 12769TIP3 H194881 8.070 1.365 1.563 -2.0708 1.9468 0.9428 12769TIP3 H294882 8.051 1.246 1.655 4.0211 -0.5675 -0.6006 12770TIP3 OH294883 8.954 10.336 8.914 -0.5214 -0.4928 0.1905 12770TIP3 H194884 8.931 10.271 8.848 0.0807 0.2885 -0.8023 12770TIP3 H294885 8.981 10.413 8.865 -1.0641 0.4713 1.3477 12771TIP3 OH294886 10.007 9.056 13.456 0.3052 -0.4805 0.0641 12771TIP3 H194887 9.975 8.968 13.435 -2.3584 0.6805 -1.2441 12771TIP3 H294888 9.990 9.107 13.377 1.2784 1.3649 0.9938 12772TIP3 OH294889 3.034 3.854 10.224 -0.4462 0.0277 -0.2048 12772TIP3 H194890 3.101 3.886 10.285 0.4847 -1.3337 -0.4657 12772TIP3 H294891 2.961 3.914 10.235 0.3299 0.7864 1.0449 12773TIP3 OH294892 4.470 1.240 10.289 -0.6411 -0.2934 0.1405 12773TIP3 H194893 4.435 1.174 10.229 1.7749 -1.6854 0.1298 12773TIP3 H294894 4.524 1.297 10.233 0.2619 -0.5853 0.6882 12774TIP3 OH294895 1.122 8.801 0.412 -0.2389 0.3402 -0.5192 12774TIP3 H194896 1.173 8.811 0.332 -0.7152 0.9815 -0.7506 12774TIP3 H294897 1.183 8.822 0.483 0.5824 -1.5861 -0.5960 12775TIP3 OH294898 4.774 8.200 10.944 0.2607 -0.0292 0.2319 12775TIP3 H194899 4.851 8.155 10.979 0.7053 0.5758 0.0502 12775TIP3 H294900 4.700 8.145 10.969 0.6935 -0.2823 0.9837 12776TIP3 OH294901 4.258 10.049 12.933 -0.6106 0.1930 0.4359 12776TIP3 H194902 4.238 10.123 12.990 -0.1578 0.4681 0.2389 12776TIP3 H294903 4.295 9.983 12.993 -1.5397 -0.0957 0.7019 12777TIP3 OH294904 9.185 7.650 9.737 -0.1539 -0.0192 -0.1463 12777TIP3 H194905 9.240 7.658 9.660 0.7860 -0.0781 0.5051 12777TIP3 H294906 9.096 7.661 9.704 0.2387 0.0675 -1.2142 12778TIP3 OH294907 4.295 6.814 13.269 -0.6135 0.9209 -0.1589 12778TIP3 H194908 4.224 6.813 13.334 0.6608 -0.3415 1.3023 12778TIP3 H294909 4.288 6.730 13.225 0.7559 0.2037 0.9341 12779TIP3 OH294910 9.337 0.837 12.281 -0.1282 -0.3212 -0.0059 12779TIP3 H194911 9.406 0.874 12.227 -0.1485 -0.7398 -0.3266 12779TIP3 H294912 9.313 0.907 12.341 -2.9932 1.7586 -3.1990 12780TIP3 OH294913 11.235 8.636 13.154 -0.4336 0.3592 0.3029 12780TIP3 H194914 11.225 8.710 13.214 3.0311 1.0267 0.2190 12780TIP3 H294915 11.329 8.621 13.148 -0.9124 -3.6895 -0.2125 12781TIP3 OH294916 2.900 8.239 11.112 0.4369 -0.1107 -0.2819 12781TIP3 H194917 2.860 8.305 11.056 -2.1035 -0.5651 0.8489 12781TIP3 H294918 2.931 8.287 11.188 0.0160 -0.0158 -0.1690 12782TIP3 OH294919 11.239 7.665 8.191 0.4217 -0.5869 -0.4739 12782TIP3 H194920 11.177 7.603 8.153 1.2847 -1.5936 -0.2589 12782TIP3 H294921 11.314 7.612 8.216 0.9079 0.4485 0.3220 12783TIP3 OH294922 7.924 3.322 10.140 0.1632 0.5019 0.3006 12783TIP3 H194923 8.010 3.295 10.174 -0.2396 -0.2278 0.7673 12783TIP3 H294924 7.907 3.263 10.067 0.2661 0.9658 -0.1078 12784TIP3 OH294925 7.525 7.036 10.551 -0.7983 -0.2661 0.3480 12784TIP3 H194926 7.550 7.088 10.627 -1.0550 -0.3716 0.5051 12784TIP3 H294927 7.459 7.089 10.507 0.0381 0.2359 -0.3357 12785TIP3 OH294928 0.528 1.618 0.241 -0.7621 0.2348 -0.4197 12785TIP3 H194929 0.500 1.552 0.305 -1.1876 0.6693 -0.1428 12785TIP3 H294930 0.607 1.582 0.202 0.2218 0.5048 1.2369 12786TIP3 OH294931 9.451 6.946 0.505 0.6465 0.0320 -0.3668 12786TIP3 H194932 9.497 6.901 0.434 0.2232 -0.0182 -0.6091 12786TIP3 H294933 9.520 6.965 0.569 1.0961 0.4029 -0.9483 12787TIP3 OH294934 1.307 6.144 11.863 0.0409 0.6275 0.3285 12787TIP3 H194935 1.334 6.086 11.934 1.4882 -0.1988 -0.8388 12787TIP3 H294936 1.336 6.099 11.784 -2.2098 1.1399 -0.8676 12788TIP3 OH294937 10.974 4.984 13.185 0.5691 -0.0977 -0.0768 12788TIP3 H194938 10.954 4.906 13.236 -0.1701 -0.1862 -0.4933 12788TIP3 H294939 10.974 4.954 13.094 -2.2555 0.8363 -0.4730 12789TIP3 OH294940 2.394 7.487 9.029 0.1205 0.1678 0.1780 12789TIP3 H194941 2.470 7.433 9.051 0.1142 0.2793 0.4798 12789TIP3 H294942 2.373 7.463 8.939 -0.9749 -1.6449 0.8689 12790TIP3 OH294943 3.943 6.005 2.990 -0.5356 -0.1081 0.5353 12790TIP3 H194944 3.854 6.002 3.025 -0.3471 0.0874 1.0373 12790TIP3 H294945 3.944 6.082 2.934 -0.9430 -0.6262 -0.1998 12791TIP3 OH294946 9.854 10.250 10.302 0.0315 -0.7691 -0.1318 12791TIP3 H194947 9.950 10.252 10.301 0.0360 -0.4070 0.7182 12791TIP3 H294948 9.832 10.177 10.244 0.7439 0.7159 -2.4415 12792TIP3 OH294949 4.523 4.960 1.969 0.3778 -0.2419 0.2197 12792TIP3 H194950 4.608 4.971 2.012 0.1065 0.0706 0.6856 12792TIP3 H294951 4.535 4.884 1.911 0.7093 -0.7797 0.9708 12793TIP3 OH294952 9.036 2.788 10.357 1.0512 -0.4540 0.5635 12793TIP3 H194953 9.077 2.865 10.316 -0.2605 -1.1319 -2.2394 12793TIP3 H294954 9.109 2.727 10.371 1.6490 0.0662 -0.1815 12794TIP3 OH294955 2.766 2.400 10.946 -0.4408 0.3523 -0.2364 12794TIP3 H194956 2.837 2.339 10.923 -0.7948 -0.5587 0.9848 12794TIP3 H294957 2.811 2.478 10.977 0.0545 -0.2514 0.6134 12795TIP3 OH294958 1.292 1.738 9.121 -0.4072 -0.3461 -0.8273 12795TIP3 H194959 1.247 1.784 9.050 -1.5676 -1.8047 -1.0727 12795TIP3 H294960 1.359 1.685 9.078 -1.0329 -1.1413 -0.8274 12796TIP3 OH294961 3.253 6.355 2.607 0.0450 0.5445 -0.2330 12796TIP3 H194962 3.198 6.366 2.529 -0.9233 1.7511 0.5662 12796TIP3 H294963 3.213 6.281 2.654 0.4782 -0.0203 -0.7368 12797TIP3 OH294964 3.226 1.131 1.869 0.5011 0.1278 0.2582 12797TIP3 H194965 3.139 1.097 1.892 -0.1458 2.5420 1.7139 12797TIP3 H294966 3.279 1.117 1.948 0.4746 1.5752 0.5611 12798TIP3 OH294967 11.506 7.807 11.017 -0.7648 -0.4017 0.1507 12798TIP3 H194968 11.455 7.820 11.097 0.1758 -0.9352 0.8604 12798TIP3 H294969 11.591 7.846 11.036 -0.3983 -0.8923 -0.4403 12799TIP3 OH294970 9.042 10.984 12.951 -0.1771 -0.5522 -0.1321 12799TIP3 H194971 9.085 11.013 12.871 -1.6100 -1.4294 -1.2696 12799TIP3 H294972 9.105 10.924 12.991 1.3645 1.3795 0.4733 12800TIP3 OH294973 10.096 6.886 0.668 -0.1454 -0.3115 -0.1945 12800TIP3 H194974 10.013 6.918 0.631 -1.0420 -1.9914 0.2114 12800TIP3 H294975 10.114 6.944 0.741 0.5705 1.8070 -1.9382 12801TIP3 OH294976 6.714 7.047 13.545 0.2554 -0.3024 0.1930 12801TIP3 H194977 6.628 7.007 13.527 0.9357 -0.7658 -2.4228 12801TIP3 H294978 6.765 7.032 13.465 2.1379 1.6980 0.9099 12802TIP3 OH294979 8.460 10.325 13.204 0.6978 -0.0968 0.3470 12802TIP3 H194980 8.430 10.253 13.148 2.2233 -0.1811 -0.3957 12802TIP3 H294981 8.555 10.325 13.195 0.7635 1.7525 0.6727 12803TIP3 OH294982 11.254 10.273 11.699 0.9573 -0.1088 0.3647 12803TIP3 H194983 11.331 10.326 11.675 -0.1364 0.9792 -0.9187 12803TIP3 H294984 11.208 10.327 11.763 -0.1870 0.5601 -0.9802 12804TIP3 OH294985 4.315 1.961 9.501 0.2657 0.0205 -0.0935 12804TIP3 H194986 4.223 1.989 9.498 0.6589 1.2970 -1.0087 12804TIP3 H294987 4.358 2.028 9.554 0.6179 -0.8136 0.7101 12805TIP3 OH294988 9.144 2.637 11.329 0.8449 -0.1922 0.1389 12805TIP3 H194989 9.051 2.656 11.343 0.9136 -1.0910 2.2118 12805TIP3 H294990 9.157 2.550 11.367 2.3020 -0.6172 -1.2325 12806TIP3 OH294991 0.539 5.417 2.962 0.0593 0.0244 -0.3492 12806TIP3 H194992 0.626 5.428 2.924 -1.0547 -1.4304 -3.7401 12806TIP3 H294993 0.492 5.496 2.937 -0.3603 -0.4454 -1.0910 12807TIP3 OH294994 5.828 7.995 0.105 -0.5105 -0.0734 -0.2766 12807TIP3 H194995 5.744 7.952 0.119 -0.7177 0.4851 0.2453 12807TIP3 H294996 5.809 8.065 0.043 -0.5981 0.5313 0.4148 12808TIP3 OH294997 5.355 7.440 8.620 0.0953 -0.2704 0.7954 12808TIP3 H194998 5.301 7.509 8.659 1.0022 0.7947 0.2372 12808TIP3 H294999 5.311 7.419 8.538 -1.8168 -2.5119 2.2553 12809TIP3 OH295000 8.664 2.406 10.854 0.2858 0.4761 0.4320 12809TIP3 H195001 8.655 2.396 10.759 -2.6370 -1.7132 0.8074 12809TIP3 H295002 8.675 2.317 10.887 1.7693 1.2278 2.1782 12810TIP3 OH295003 9.798 5.175 9.763 -0.1772 0.2563 -0.6573 12810TIP3 H195004 9.807 5.260 9.720 -0.1152 -0.7130 -2.6783 12810TIP3 H295005 9.741 5.191 9.838 1.8189 2.5399 0.4687 12811TIP3 OH295006 3.495 10.418 2.944 0.5045 -0.4140 0.8360 12811TIP3 H195007 3.477 10.503 2.986 -1.4483 -0.6536 0.5873 12811TIP3 H295008 3.589 10.419 2.926 0.3438 2.2528 -0.3260 12812TIP3 OH295009 0.254 6.288 12.148 0.6451 0.4690 0.0545 12812TIP3 H195010 0.210 6.366 12.180 -0.3895 0.3037 -0.9138 12812TIP3 H295011 0.329 6.322 12.099 -0.0954 0.8966 -0.8122 12813TIP3 OH295012 7.747 10.953 3.630 0.7002 -0.0419 -0.3962 12813TIP3 H195013 7.718 11.036 3.591 -1.0342 -0.4610 -0.0861 12813TIP3 H295014 7.758 10.894 3.555 -0.2528 -0.1495 -0.4691 12814TIP3 OH295015 1.014 4.876 13.327 0.2048 0.0062 -0.6192 12814TIP3 H195016 1.003 4.800 13.384 0.7263 0.9170 0.7483 12814TIP3 H295017 0.966 4.853 13.247 -1.1384 -1.0426 0.4370 12815TIP3 OH295018 3.754 6.857 12.555 0.5287 -0.2584 -0.1600 12815TIP3 H195019 3.791 6.927 12.502 -1.6620 0.3104 -1.0225 12815TIP3 H295020 3.727 6.790 12.492 -1.5011 0.1338 0.2066 12816TIP3 OH295021 3.954 5.725 10.236 -0.3066 0.7804 0.3364 12816TIP3 H195022 4.000 5.733 10.319 -0.0598 -2.9959 0.7415 12816TIP3 H295023 3.995 5.790 10.179 1.2050 1.7766 2.4413 12817TIP3 OH295024 2.155 6.555 3.273 -0.2392 0.5384 0.2430 12817TIP3 H195025 2.098 6.478 3.265 -1.1423 1.2720 -0.5734 12817TIP3 H295026 2.200 6.561 3.189 -1.7552 2.0911 -0.5203 12818TIP3 OH295027 6.106 7.510 11.206 0.0608 0.0477 0.5851 12818TIP3 H195028 6.106 7.555 11.291 1.0661 1.1881 0.0188 12818TIP3 H295029 6.194 7.525 11.171 -0.7109 0.6752 -1.1985 12819TIP3 OH295030 6.955 3.198 10.993 -0.0049 -0.2755 0.5546 12819TIP3 H195031 7.051 3.198 11.000 0.1275 0.2983 -0.9764 12819TIP3 H295032 6.933 3.287 10.966 -1.1439 0.0786 2.4228 12820TIP3 OH295033 11.574 1.942 12.399 -0.5289 -0.3098 -0.5626 12820TIP3 H195034 11.634 1.867 12.397 -1.2436 -0.8722 -1.2453 12820TIP3 H295035 11.501 1.913 12.454 -1.7178 -0.8397 -2.3639 12821TIP3 OH295036 2.892 2.108 10.641 0.5756 -0.2903 -0.1592 12821TIP3 H195037 2.881 2.201 10.625 0.5349 -0.1143 0.8104 12821TIP3 H295038 2.807 2.079 10.676 1.0783 -0.3298 1.0912 12822TIP3 OH295039 5.096 6.890 9.699 0.2774 0.1641 0.8496 12822TIP3 H195040 5.083 6.806 9.743 -1.4730 0.1428 0.3746 12822TIP3 H295041 5.007 6.922 9.683 0.8881 2.4500 1.6507 12823TIP3 OH295042 2.286 3.118 11.272 0.1457 -0.1763 -0.4026 12823TIP3 H195043 2.254 3.197 11.229 -0.0765 0.2181 0.4591 12823TIP3 H295044 2.309 3.147 11.360 2.0400 -0.6412 -0.7130 12824TIP3 OH295045 3.028 4.961 10.844 -0.7424 -0.4507 0.4582 12824TIP3 H195046 3.047 4.869 10.862 -1.4908 -1.0631 -1.5439 12824TIP3 H295047 3.090 4.985 10.776 -0.7143 0.4641 0.8002 12825TIP3 OH295048 10.757 4.667 13.069 -0.0513 0.3826 0.3309 12825TIP3 H195049 10.760 4.618 12.986 -0.1331 -0.9577 1.0917 12825TIP3 H295050 10.708 4.747 13.048 0.3467 0.2977 -1.0243 12826TIP3 OH295051 2.765 2.991 10.091 -0.0248 0.1297 -0.1402 12826TIP3 H195052 2.809 3.067 10.131 1.2273 0.2027 -1.5476 12826TIP3 H295053 2.778 3.003 9.997 -0.6076 -1.3680 -0.4395 12827TIP3 OH295054 6.261 0.500 12.075 -0.4118 0.1730 0.5029 12827TIP3 H195055 6.309 0.419 12.097 -0.0857 -0.3973 -2.0028 12827TIP3 H295056 6.327 0.556 12.034 -1.4844 0.0068 -1.5753 12828TIP3 OH295057 8.674 4.437 0.526 0.1356 -0.2081 -0.0380 12828TIP3 H195058 8.714 4.352 0.505 0.8607 -0.3530 1.7418 12828TIP3 H295059 8.595 4.414 0.575 0.5220 0.1336 0.7573 12829TIP3 OH295060 0.974 6.375 9.107 -0.2028 0.2583 0.0398 12829TIP3 H195061 0.923 6.327 9.173 0.5575 0.0229 0.4617 12829TIP3 H295062 0.981 6.464 9.142 0.4923 0.0485 0.4516 12830TIP3 OH295063 0.398 0.073 11.497 0.8317 -0.1856 0.0616 12830TIP3 H195064 0.410 0.136 11.426 0.1857 -0.3350 -0.1845 12830TIP3 H295065 0.428 -0.010 11.459 0.2148 -0.3212 -0.1384 12831TIP3 OH295066 7.383 11.285 9.881 -0.3493 -0.3485 -0.1539 12831TIP3 H195067 7.393 11.274 9.787 -0.1701 0.5957 -0.2507 12831TIP3 H295068 7.383 11.380 9.895 -0.7191 -0.4680 0.7570 12832TIP3 OH295069 9.658 2.853 9.962 0.1596 0.2346 0.4736 12832TIP3 H195070 9.639 2.783 10.026 2.6562 0.3991 1.4837 12832TIP3 H295071 9.647 2.934 10.012 1.0576 0.4020 0.4155 12833TIP3 OH295072 3.045 2.891 10.837 -0.4667 -0.5456 0.6700 12833TIP3 H195073 3.098 2.812 10.850 0.7072 -0.0447 -0.7900 12833TIP3 H295074 3.099 2.962 10.872 0.3609 0.1062 -1.7532 12834TIP3 OH295075 4.152 1.959 12.599 -0.2976 -0.5799 0.2350 12834TIP3 H195076 4.228 1.930 12.549 -1.1973 -1.6521 -0.5644 12834TIP3 H295077 4.166 1.926 12.688 -0.0687 -1.2394 -0.0401 12835TIP3 OH295078 0.443 5.166 11.826 0.2310 0.0277 0.5155 12835TIP3 H195079 0.459 5.261 11.831 -0.5794 0.1381 1.1199 12835TIP3 H295080 0.359 5.153 11.870 1.3227 -1.2440 2.3368 12836TIP3 OH295081 4.698 3.402 11.655 0.0161 -0.7845 0.0019 12836TIP3 H195082 4.736 3.315 11.641 1.1607 -0.1285 -1.1530 12836TIP3 H295083 4.606 3.391 11.631 -0.2614 -2.0650 1.5010 12837TIP3 OH295084 5.214 2.639 4.829 -0.2012 0.1084 0.3254 12837TIP3 H195085 5.235 2.566 4.770 -0.8952 1.2678 -1.4333 12837TIP3 H295086 5.123 2.624 4.854 -0.4818 0.5599 -0.3803 12838TIP3 OH295087 0.526 3.633 0.847 0.1980 0.1408 -0.3414 12838TIP3 H195088 0.551 3.552 0.891 0.5627 0.5177 0.1535 12838TIP3 H295089 0.504 3.606 0.758 3.1770 -0.1264 -1.1070 12839TIP3 OH295090 5.580 11.614 9.219 -0.2361 0.4876 0.4985 12839TIP3 H195091 5.659 11.560 9.215 0.0113 0.8795 -0.0358 12839TIP3 H295092 5.582 11.652 9.307 0.4634 0.9173 0.3045 12840TIP3 OH295093 8.706 10.578 12.468 -0.6402 0.7077 -0.5241 12840TIP3 H195094 8.725 10.516 12.398 -0.4710 0.9212 -0.6680 12840TIP3 H295095 8.669 10.524 12.538 -0.9356 0.5106 -0.8248 12841TIP3 OH295096 2.977 3.016 8.442 -0.3500 0.0534 0.1563 12841TIP3 H195097 3.017 3.029 8.528 0.1190 1.5431 -0.2507 12841TIP3 H295098 2.884 3.033 8.455 -0.2998 0.1578 0.3820 12842TIP3 OH295099 0.256 6.130 0.634 0.2521 -0.3254 0.4367 12842TIP3 H195100 0.266 6.123 0.539 0.5957 0.3637 0.4108 12842TIP3 H295101 0.161 6.125 0.648 0.0469 1.2337 -0.1178 12843TIP3 OH295102 6.017 0.678 2.068 0.8050 0.6018 -0.4294 12843TIP3 H195103 6.056 0.762 2.044 -0.1437 0.7024 -1.6641 12843TIP3 H295104 5.977 0.693 2.153 -2.0572 2.3370 -1.9621 12844TIP3 OH295105 5.825 7.523 1.599 0.0362 0.1304 -0.1001 12844TIP3 H195106 5.738 7.532 1.559 -0.6454 2.1029 1.6809 12844TIP3 H295107 5.808 7.492 1.688 1.2999 -0.9578 -0.1987 12845TIP3 OH295108 1.309 6.063 4.667 0.4549 -0.0322 -0.0490 12845TIP3 H195109 1.319 6.139 4.723 0.4498 0.0241 -0.1239 12845TIP3 H295110 1.335 5.989 4.721 -1.8663 -0.2757 0.8575 12846TIP3 OH295111 5.016 9.609 10.463 0.0555 -0.7953 -0.3042 12846TIP3 H195112 5.100 9.579 10.427 0.3727 -0.1025 -0.1567 12846TIP3 H295113 5.015 9.703 10.444 -0.7696 -0.8345 -0.4593 12847TIP3 OH295114 4.211 10.885 8.827 0.2019 -0.0826 0.1829 12847TIP3 H195115 4.218 10.867 8.733 -0.6784 -2.7533 0.5398 12847TIP3 H295116 4.199 10.980 8.832 -1.3772 -0.0151 -2.5277 12848TIP3 OH295117 10.483 8.818 11.647 0.0829 -0.3904 -0.0745 12848TIP3 H195118 10.426 8.776 11.712 1.0680 -2.6208 -0.5540 12848TIP3 H295119 10.510 8.900 11.689 -1.7391 -0.3061 1.0404 12849TIP3 OH295120 2.928 7.031 8.898 -0.3773 -0.5054 -0.7410 12849TIP3 H195121 2.923 7.055 8.990 1.1845 2.0601 -1.2389 12849TIP3 H295122 2.973 6.946 8.897 -0.5364 -0.6220 0.8460 12850TIP3 OH295123 10.343 7.276 1.883 -0.0935 -0.2200 0.4917 12850TIP3 H195124 10.427 7.307 1.848 -0.8016 2.3628 0.8891 12850TIP3 H295125 10.282 7.283 1.810 -0.4885 0.3514 0.8656 12851TIP3 OH295126 2.541 5.577 9.854 -0.4721 -0.5206 -0.4483 12851TIP3 H195127 2.585 5.649 9.808 -1.0424 0.3094 0.2749 12851TIP3 H295128 2.500 5.526 9.784 -0.7585 0.3361 -0.9277 12852TIP3 OH295129 10.942 4.314 0.483 -0.3069 -0.4864 -0.0733 12852TIP3 H195130 10.886 4.387 0.458 -0.4118 -0.0470 1.3513 12852TIP3 H295131 10.895 4.269 0.554 -0.4745 -2.2588 -1.2357 12853TIP3 OH295132 6.078 4.330 11.949 -0.1933 0.1097 -0.0548 12853TIP3 H195133 6.102 4.423 11.941 0.7553 -0.0866 0.3650 12853TIP3 H295134 6.000 4.321 11.895 0.5962 0.8148 -1.3585 12854TIP3 OH295135 2.145 6.061 13.451 0.0075 0.4084 0.3720 12854TIP3 H195136 2.163 5.977 13.493 0.6674 0.0193 -0.6481 12854TIP3 H295137 2.143 6.041 13.358 2.7508 1.9129 -0.1189 12855TIP3 OH295138 10.485 11.521 2.155 0.1584 0.8810 0.0223 12855TIP3 H195139 10.488 11.617 2.158 -1.6505 0.9470 0.5846 12855TIP3 H295140 10.397 11.500 2.124 1.0252 -0.6138 -1.6118 12856TIP3 OH295141 4.831 4.451 9.766 -0.0934 0.2311 -0.4632 12856TIP3 H195142 4.852 4.408 9.849 -1.8423 1.0192 0.4348 12856TIP3 H295143 4.907 4.507 9.747 -0.4967 1.6069 1.6910 12857TIP3 OH295144 9.125 6.725 12.616 0.1359 -0.3555 0.9688 12857TIP3 H195145 9.066 6.699 12.546 -0.6549 0.1893 1.4137 12857TIP3 H295146 9.067 6.749 12.688 0.9141 -0.1111 1.5250 12858TIP3 OH295147 2.167 11.432 0.041 -1.0613 -0.1268 0.0170 12858TIP3 H195148 2.091 11.454 0.095 -1.1267 -0.1317 -0.0733 12858TIP3 H295149 2.210 11.360 0.088 -1.2656 -0.3064 -0.0746 12859TIP3 OH295150 0.330 2.195 10.733 0.3769 0.2098 0.0978 12859TIP3 H195151 0.391 2.146 10.678 0.5961 1.6891 -1.0453 12859TIP3 H295152 0.366 2.283 10.735 -1.5574 1.0580 -0.3744 12860TIP3 OH295153 3.356 4.862 0.448 -0.1194 -0.2618 -0.7636 12860TIP3 H195154 3.261 4.860 0.458 0.0213 0.9877 1.5328 12860TIP3 H295155 3.377 4.955 0.436 0.9968 -0.0572 2.0357 12861TIP3 OH295156 1.768 0.622 0.088 -0.2499 0.1174 0.0154 12861TIP3 H195157 1.760 0.685 0.016 -0.0220 0.5792 0.3882 12861TIP3 H295158 1.861 0.600 0.090 0.4772 2.8194 2.3996 12862TIP3 OH295159 6.798 10.984 9.869 0.5670 0.1849 0.6161 12862TIP3 H195160 6.828 10.964 9.958 1.3336 -1.3981 0.0420 12862TIP3 H295161 6.705 10.960 9.870 0.1308 1.7692 1.4232 12863TIP3 OH295162 2.657 6.726 11.204 -0.2488 -0.6886 -0.0750 12863TIP3 H195163 2.675 6.634 11.226 1.3823 0.0068 1.7493 12863TIP3 H295164 2.740 6.761 11.174 -0.1296 0.8091 1.7549 12864TIP3 OH295165 1.135 1.571 10.793 0.1298 0.1071 -0.6336 12864TIP3 H195166 1.209 1.595 10.849 -1.1436 -0.9339 1.6269 12864TIP3 H295167 1.176 1.532 10.715 1.9626 -0.4034 0.5091 12865TIP3 OH295168 7.927 8.169 11.896 0.2695 0.0143 -0.1316 12865TIP3 H195169 7.881 8.248 11.870 -0.7107 -0.8074 -0.9755 12865TIP3 H295170 7.916 8.165 11.991 0.6088 1.0429 -0.0381 12866TIP3 OH295171 11.061 2.468 0.878 -0.0991 0.7144 0.7725 12866TIP3 H195172 11.091 2.554 0.848 0.5744 0.4365 0.6084 12866TIP3 H295173 11.018 2.430 0.801 -0.3066 0.8676 0.8140 12867TIP3 OH295174 10.670 4.437 11.836 0.6435 -0.0979 0.0273 12867TIP3 H195175 10.725 4.382 11.781 1.4996 -0.7819 1.5096 12867TIP3 H295176 10.629 4.499 11.775 1.0909 -1.1866 -1.4284 12868TIP3 OH295177 3.788 7.675 13.408 0.2016 -0.5748 0.1869 12868TIP3 H195178 3.794 7.597 13.462 1.6135 -0.0745 0.7989 12868TIP3 H295179 3.801 7.748 13.469 0.3358 0.0679 -0.5889 12869TIP3 OH295180 9.395 2.666 10.386 -0.1766 0.4145 0.0733 12869TIP3 H195181 9.481 2.628 10.405 -0.4233 -1.5382 -2.2251 12869TIP3 H295182 9.336 2.591 10.385 -1.3172 1.2734 -1.4369 12870TIP3 OH295183 5.767 8.011 12.153 0.2410 -0.0618 -0.4660 12870TIP3 H195184 5.743 8.047 12.239 1.3778 -0.1469 -0.0905 12870TIP3 H295185 5.822 7.935 12.174 2.0405 0.9594 -1.2375 12871TIP3 OH295186 2.638 7.180 12.603 -0.9298 -0.4425 0.6958 12871TIP3 H195187 2.547 7.195 12.630 -0.7662 -0.4693 1.2849 12871TIP3 H295188 2.690 7.199 12.682 -0.1726 2.1978 -0.3311 12872TIP3 OH295189 2.246 5.741 9.452 -0.2522 0.3365 0.0740 12872TIP3 H195190 2.315 5.777 9.508 -1.0298 0.9003 0.6906 12872TIP3 H295191 2.285 5.663 9.412 1.3183 1.5540 -0.8938 12873TIP3 OH295192 4.106 10.653 9.268 0.2500 -0.2368 -0.3358 12873TIP3 H195193 4.035 10.590 9.281 -0.2368 0.6613 1.6708 12873TIP3 H295194 4.102 10.673 9.174 0.0903 -2.7406 -0.9472 12874TIP3 OH295195 8.858 6.085 9.589 0.0733 -0.4004 -0.0149 12874TIP3 H195196 8.932 6.069 9.648 0.0165 1.9694 0.7967 12874TIP3 H295197 8.896 6.129 9.514 -0.0732 -2.1873 -1.1922 12875TIP3 OH295198 3.994 8.759 1.797 -0.2992 1.0088 -0.1907 12875TIP3 H195199 4.074 8.707 1.799 -1.4551 -1.1081 -2.5650 12875TIP3 H295200 3.958 8.752 1.886 1.1702 0.3981 0.3803 12876TIP3 OH295201 3.443 1.918 10.016 0.0085 -0.0936 -0.3624 12876TIP3 H195202 3.418 1.920 10.109 1.5670 0.1553 0.0821 12876TIP3 H295203 3.368 1.956 9.971 -1.1129 -0.9347 0.7003 12877TIP3 OH295204 10.117 5.368 11.054 -0.2046 0.3072 0.4910 12877TIP3 H195205 10.114 5.334 10.964 -1.2527 -1.1606 1.0315 12877TIP3 H295206 10.210 5.368 11.077 -0.0592 -1.1473 0.0367 12878TIP3 OH295207 1.901 8.045 8.471 0.8139 -0.5417 -0.5320 12878TIP3 H195208 1.885 8.099 8.394 -0.0254 -2.5279 -1.8092 12878TIP3 H295209 1.996 8.036 8.475 0.9800 0.9260 -0.3092 12879TIP3 OH295210 10.991 10.568 10.885 0.5209 0.5280 0.1654 12879TIP3 H195211 10.994 10.659 10.915 -0.1488 0.1474 1.4546 12879TIP3 H295212 11.081 10.537 10.892 0.7387 1.0566 -0.2105 12880TIP3 OH295213 2.840 3.873 11.084 0.0994 -0.5223 -0.3948 12880TIP3 H195214 2.831 3.785 11.121 -0.0546 -0.3354 0.0258 12880TIP3 H295215 2.866 3.928 11.159 1.1782 -0.3867 -0.8534 12881TIP3 OH295216 4.897 10.489 10.273 0.0268 0.3065 -0.1944 12881TIP3 H195217 4.975 10.462 10.320 0.6403 1.7317 -0.3710 12881TIP3 H295218 4.908 10.451 10.186 1.5451 2.1209 -0.8700 12882TIP3 OH295219 1.270 10.552 12.360 -0.1856 -0.1763 0.2609 12882TIP3 H195220 1.358 10.589 12.362 -0.0336 -0.5018 -0.2799 12882TIP3 H295221 1.283 10.457 12.365 -0.3335 -0.4189 -2.4890 12883TIP3 OH295222 0.475 10.551 1.178 0.0439 0.0676 0.6136 12883TIP3 H195223 0.431 10.585 1.256 -0.9977 0.0328 0.0623 12883TIP3 H295224 0.505 10.630 1.132 0.9687 0.0771 1.2009 12884TIP3 OH295225 7.444 5.234 1.851 0.5092 -0.0477 -0.0879 12884TIP3 H195226 7.488 5.152 1.873 0.6650 -0.3931 -1.5964 12884TIP3 H295227 7.506 5.281 1.795 0.9702 1.7264 1.7612 12885TIP3 OH295228 3.301 6.489 12.611 -0.1517 0.2296 0.4290 12885TIP3 H195229 3.213 6.525 12.622 0.9585 3.2571 0.3049 12885TIP3 H295230 3.298 6.405 12.657 -3.1243 0.1306 0.2446 12886TIP3 OH295231 1.221 3.327 1.511 -0.3325 0.0127 0.0751 12886TIP3 H195232 1.132 3.360 1.504 -0.5558 -0.7131 -0.6450 12886TIP3 H295233 1.272 3.381 1.450 -0.2503 0.5100 0.5801 12887TIP3 OH295234 2.431 1.663 10.031 0.4525 0.2063 -0.4153 12887TIP3 H195235 2.468 1.576 10.013 0.1206 -0.3292 1.3305 12887TIP3 H295236 2.363 1.673 9.964 2.0052 0.1446 -2.0957 12888TIP3 OH295237 7.157 9.791 1.719 -0.0074 -0.0410 -0.7047 12888TIP3 H195238 7.101 9.715 1.733 -0.4761 0.7271 2.2887 12888TIP3 H295239 7.096 9.863 1.703 0.3359 0.1471 -1.2042 12889TIP3 OH295240 4.282 3.846 0.270 -0.2353 -0.2391 -0.2145 12889TIP3 H195241 4.212 3.783 0.285 -0.1002 -0.4628 -0.5004 12889TIP3 H295242 4.362 3.795 0.278 -0.1095 -0.0150 -0.0382 12890TIP3 OH295243 4.070 2.214 11.486 -0.3835 0.5110 -0.4376 12890TIP3 H195244 3.996 2.231 11.544 0.3791 0.9210 0.4516 12890TIP3 H295245 4.053 2.267 11.408 -0.7743 1.0116 -0.0205 12891TIP3 OH295246 7.259 5.759 1.923 -0.2945 -0.0017 0.1824 12891TIP3 H195247 7.327 5.708 1.879 0.4869 1.2205 -0.0476 12891TIP3 H295248 7.306 5.816 1.983 -1.1963 0.0674 0.8555 12892TIP3 OH295249 3.822 0.299 10.185 -0.1696 0.0332 0.7101 12892TIP3 H195250 3.902 0.347 10.165 0.3982 -0.7152 1.1308 12892TIP3 H295251 3.795 0.262 10.100 1.1564 -1.5143 0.9005 12893TIP3 OH295252 8.087 9.517 10.510 0.4264 0.4768 -0.2465 12893TIP3 H195253 8.174 9.492 10.541 0.4437 1.2023 0.3387 12893TIP3 H295254 8.085 9.490 10.419 1.4124 0.7939 -0.3812 12894TIP3 OH295255 3.409 0.899 9.825 -0.2692 -0.5704 -0.1754 12894TIP3 H195256 3.480 0.963 9.822 -0.9415 0.3197 1.6121 12894TIP3 H295257 3.355 0.919 9.749 0.2062 0.1879 -0.3238 12895TIP3 OH295258 9.607 7.649 2.850 -0.1864 -0.9206 0.4157 12895TIP3 H195259 9.542 7.719 2.848 -0.4306 -1.1612 -0.3042 12895TIP3 H295260 9.691 7.695 2.849 -0.3319 -0.6367 -1.3272 12896TIP3 OH295261 0.676 1.011 11.553 -0.2955 -0.5886 -0.1016 12896TIP3 H195262 0.757 0.959 11.553 -1.3207 -2.2374 -0.5752 12896TIP3 H295263 0.607 0.948 11.572 -1.5373 0.7234 -0.1251 12897TIP3 OH295264 3.011 7.795 10.016 -0.1011 0.1183 -0.6651 12897TIP3 H195265 3.099 7.832 10.016 -0.4011 0.9116 -2.6211 12897TIP3 H295266 2.959 7.856 10.069 0.7530 -1.1476 1.8184 12898TIP3 OH295267 11.502 7.525 9.616 -0.0525 0.0532 -0.0526 12898TIP3 H195268 11.452 7.572 9.683 2.3272 3.4857 -0.4122 12898TIP3 H295269 11.571 7.481 9.665 0.5849 1.0256 -0.0538 12899TIP3 OH295270 5.693 8.423 10.338 0.1068 -0.4661 0.0021 12899TIP3 H195271 5.774 8.436 10.387 0.6745 -0.4493 -0.9037 12899TIP3 H295272 5.624 8.423 10.404 0.5894 1.8481 0.6031 12900TIP3 OH295273 0.545 11.413 9.901 0.5130 0.1030 -0.0907 12900TIP3 H195274 0.488 11.387 9.973 1.2761 -0.4752 0.3200 12900TIP3 H295275 0.634 11.396 9.934 0.8853 0.2335 -1.0123 12901TIP3 OH295276 1.782 11.502 8.680 -0.4854 -0.6546 0.1165 12901TIP3 H195277 1.735 11.554 8.745 -0.1863 0.1931 -0.3395 12901TIP3 H295278 1.758 11.540 8.596 0.2087 -0.8744 -0.1872 12902TIP3 OH295279 5.986 1.253 9.411 -0.2660 0.1162 -0.0075 12902TIP3 H195280 5.942 1.300 9.482 -1.3087 -0.3354 -0.3359 12902TIP3 H295281 6.039 1.320 9.367 0.8189 0.3033 1.4863 12903TIP3 OH295282 11.391 2.508 8.949 -0.5879 0.2674 0.1709 12903TIP3 H195283 11.482 2.485 8.929 -0.7493 1.3589 -2.2915 12903TIP3 H295284 11.348 2.424 8.963 0.3858 -0.4247 -0.7431 12904TIP3 OH295285 5.213 7.854 9.688 0.0002 -0.3704 -0.0538 12904TIP3 H195286 5.200 7.767 9.727 0.3145 -0.4617 -0.1512 12904TIP3 H295287 5.126 7.893 9.687 -0.3098 -1.0654 -0.9064 12905TIP3 OH295288 0.252 0.053 9.373 0.4568 -0.0150 -0.0628 12905TIP3 H195289 0.288 0.115 9.310 0.9300 -0.0853 0.1351 12905TIP3 H295290 0.161 0.080 9.384 0.3158 -0.1134 -0.9085 12906TIP3 OH295291 3.618 5.430 9.892 -0.2638 0.1236 -0.1000 12906TIP3 H195292 3.707 5.452 9.864 -0.5247 -0.9340 -1.9488 12906TIP3 H295293 3.589 5.506 9.941 1.7559 0.3779 0.8131 12907TIP3 OH295294 8.437 2.131 11.785 0.6001 0.7682 -0.1783 12907TIP3 H195295 8.430 2.062 11.719 -0.5403 0.8040 -0.1193 12907TIP3 H295296 8.370 2.108 11.850 0.3954 1.7769 -0.0219 12908TIP3 OH295297 1.511 5.637 8.521 -0.2190 0.7205 -0.0906 12908TIP3 H195298 1.487 5.720 8.563 2.2805 0.6402 1.7333 12908TIP3 H295299 1.454 5.572 8.562 -1.3917 1.3403 -0.6879 12909TIP3 OH295300 0.712 5.139 0.263 0.1982 -0.5874 0.2497 12909TIP3 H195301 0.790 5.139 0.206 0.8800 0.2320 1.1421 12909TIP3 H295302 0.688 5.232 0.270 0.2786 -0.6367 1.4651 12910TIP3 OH295303 0.443 3.260 9.889 0.2503 0.0697 0.6065 12910TIP3 H195304 0.416 3.171 9.910 1.0250 -0.2321 0.3600 12910TIP3 H295305 0.363 3.303 9.858 -0.7989 0.3411 3.4304 12911TIP3 OH295306 7.635 2.690 4.995 -0.1233 -0.0571 0.0605 12911TIP3 H195307 7.575 2.645 5.054 0.0817 0.3515 0.5906 12911TIP3 H295308 7.623 2.783 5.015 -0.8307 0.1747 -1.2872 12912TIP3 OH295309 2.759 8.563 12.059 0.1051 0.6338 0.3617 12912TIP3 H195310 2.750 8.523 12.145 1.5957 -0.8466 -0.0980 12912TIP3 H295311 2.732 8.495 11.998 0.6757 1.0643 -0.3912 12913TIP3 OH295312 6.516 8.450 11.205 0.1600 -0.0993 -0.1914 12913TIP3 H195313 6.463 8.530 11.201 -0.6933 -0.6419 -0.0871 12913TIP3 H295314 6.566 8.458 11.287 -1.1115 -0.3830 0.6445 12914TIP3 OH295315 11.305 9.227 1.353 0.1227 0.3920 0.4920 12914TIP3 H195316 11.228 9.192 1.307 0.0128 1.6579 -0.3437 12914TIP3 H295317 11.299 9.189 1.441 -1.1652 0.0240 0.2771 12915TIP3 OH295318 5.162 10.596 12.601 -0.1148 -0.0305 0.0282 12915TIP3 H195319 5.171 10.504 12.574 0.4956 -0.6119 2.0275 12915TIP3 H295320 5.069 10.606 12.622 0.2207 -1.0285 2.3351 12916TIP3 OH295321 5.212 4.361 10.524 -0.2334 0.1539 0.7063 12916TIP3 H195322 5.188 4.271 10.500 -0.0185 0.4342 -0.6904 12916TIP3 H295323 5.153 4.415 10.471 1.4175 0.8284 -0.5311 12917TIP3 OH295324 9.125 11.299 9.802 -0.3058 -0.3412 0.4040 12917TIP3 H195325 9.095 11.210 9.787 0.6222 -0.5725 -0.1435 12917TIP3 H295326 9.217 11.290 9.828 0.3888 0.5427 -1.5363 12918TIP3 OH295327 7.789 9.790 10.239 -0.6488 0.3498 -0.1077 12918TIP3 H195328 7.770 9.883 10.230 -0.9467 0.2775 -0.2498 12918TIP3 H295329 7.844 9.784 10.318 0.3581 0.7724 -0.7652 12919TIP3 OH295330 0.845 9.711 10.310 0.6299 -0.2366 -0.2854 12919TIP3 H195331 0.907 9.643 10.284 -0.0018 -0.2911 -1.7455 12919TIP3 H295332 0.853 9.779 10.242 -1.4522 -0.6207 -1.0075 12920TIP3 OH295333 3.105 5.224 9.310 0.3272 0.3496 -0.0000 12920TIP3 H195334 3.048 5.182 9.375 0.7703 -0.1875 0.0379 12920TIP3 H295335 3.066 5.311 9.298 0.5402 0.6616 1.3856 12921TIP3 OH295336 4.552 6.764 10.651 -0.2830 0.0232 0.3143 12921TIP3 H195337 4.530 6.710 10.726 -2.2124 2.2336 1.4776 12921TIP3 H295338 4.607 6.834 10.687 -2.9956 2.3471 0.2395 12922TIP3 OH295339 2.759 11.024 11.911 -0.0389 -0.0420 0.0667 12922TIP3 H195340 2.821 11.053 11.844 -0.9889 1.6810 -0.1217 12922TIP3 H295341 2.813 10.973 11.972 0.9684 -1.1636 -1.6405 12923TIP3 OH295342 3.591 7.377 13.096 0.1058 -0.0367 -0.1179 12923TIP3 H195343 3.601 7.415 13.183 -0.3409 -0.3710 0.0819 12923TIP3 H295344 3.554 7.448 13.043 -0.0894 0.0099 0.0838 12924TIP3 OH295345 0.715 3.901 2.666 -0.9663 0.7258 0.3297 12924TIP3 H195346 0.656 3.928 2.595 0.6705 1.7438 -0.7160 12924TIP3 H295347 0.796 3.877 2.622 0.0814 1.3367 1.8534 12925TIP3 OH295348 1.063 2.828 0.969 -0.2237 -0.4539 0.3484 12925TIP3 H195349 1.092 2.847 0.880 0.5945 0.2037 0.7437 12925TIP3 H295350 1.047 2.734 0.970 3.3251 -1.2000 0.4732 12926TIP3 OH295351 1.961 7.773 11.526 0.1798 0.9394 0.0836 12926TIP3 H195352 2.044 7.773 11.574 -0.1988 0.8233 0.7552 12926TIP3 H295353 1.906 7.837 11.571 0.2389 1.7675 -0.9766 12927TIP3 OH295354 7.303 1.919 1.796 -0.2432 0.5674 -0.5029 12927TIP3 H195355 7.289 1.923 1.890 1.2797 -1.1936 -0.1544 12927TIP3 H295356 7.215 1.918 1.758 -0.9416 4.0012 0.6532 12928TIP3 OH295357 1.002 3.477 1.494 -0.1592 0.0861 0.0645 12928TIP3 H195358 0.968 3.456 1.407 -0.7337 2.3063 -0.3174 12928TIP3 H295359 0.987 3.571 1.504 3.6240 0.7715 0.9096 12929TIP3 OH295360 1.211 4.551 1.605 -0.6748 0.2657 -0.7104 12929TIP3 H195361 1.298 4.586 1.629 -0.5112 -0.1278 -0.7237 12929TIP3 H295362 1.150 4.620 1.630 -0.6717 -0.6855 2.2433 12930TIP3 OH295363 11.267 8.356 12.895 0.0153 0.4619 0.4695 12930TIP3 H195364 11.305 8.422 12.836 0.5003 -0.1033 0.1408 12930TIP3 H295365 11.182 8.336 12.856 0.7270 -0.6174 -0.6140 12931TIP3 OH295366 4.069 3.821 9.747 -0.0266 0.3846 0.5797 12931TIP3 H195367 4.056 3.727 9.740 -1.3905 0.6702 -3.1266 12931TIP3 H295368 3.981 3.859 9.742 0.6220 1.8521 -1.3861 12932TIP3 OH295369 10.792 3.497 9.767 0.4089 0.5731 -0.6056 12932TIP3 H195370 10.768 3.587 9.786 0.8541 0.5237 0.2026 12932TIP3 H295371 10.724 3.467 9.706 -1.3657 0.5825 1.2664 12933TIP3 OH295372 4.379 3.994 4.022 0.4866 -0.2052 0.4994 12933TIP3 H195373 4.382 4.000 3.926 0.0806 -1.8612 0.3533 12933TIP3 H295374 4.442 4.059 4.052 -1.8819 2.9306 -0.7597 12934TIP3 OH295375 11.081 7.579 0.191 0.1046 0.5814 -0.2170 12934TIP3 H195376 11.166 7.549 0.223 -0.1776 0.6698 0.6434 12934TIP3 H295377 11.066 7.662 0.238 -0.1894 0.8664 -0.8009 12935TIP3 OH295378 4.929 8.302 13.405 -0.0607 -0.5582 -0.0503 12935TIP3 H195379 5.016 8.331 13.380 -0.6565 2.8521 1.2436 12935TIP3 H295380 4.870 8.368 13.367 -1.9496 -1.8017 0.5512 12936TIP3 OH295381 10.878 1.903 12.885 -0.0155 0.3792 0.1384 12936TIP3 H195382 10.820 1.830 12.862 0.5906 0.0968 -0.5212 12936TIP3 H295383 10.946 1.863 12.939 0.2535 0.4756 -0.1280 12937TIP3 OH295384 2.383 2.494 3.573 0.1403 0.1933 0.9229 12937TIP3 H195385 2.393 2.400 3.590 1.7584 0.0028 -0.7755 12937TIP3 H295386 2.469 2.523 3.543 -0.9978 1.6121 -1.2610 12938TIP3 OH295387 2.308 2.499 4.805 -0.6141 -0.3872 0.3535 12938TIP3 H195388 2.232 2.557 4.803 0.6309 1.3385 0.6295 12938TIP3 H295389 2.308 2.462 4.893 -1.2897 -0.6365 0.2530 12939TIP3 OH295390 10.573 9.860 0.499 0.2493 -0.3097 0.1217 12939TIP3 H195391 10.492 9.891 0.459 0.5031 0.3901 0.1340 12939TIP3 H295392 10.584 9.771 0.466 -0.4049 -0.3283 -0.0581 12940TIP3 OH295393 11.473 8.946 4.763 0.3701 -0.1534 -0.4682 12940TIP3 H195394 11.521 8.864 4.761 0.1075 -0.3115 -0.3102 12940TIP3 H295395 11.462 8.966 4.856 -2.8020 -1.8747 -0.3399 12941TIP3 OH295396 9.627 8.961 12.376 -0.7154 0.6989 0.5023 12941TIP3 H195397 9.555 9.020 12.400 -1.1757 0.5648 -0.5090 12941TIP3 H295398 9.626 8.960 12.280 1.5395 1.7952 0.4097 12942TIP3 OH295399 10.546 4.850 3.994 0.2873 0.3209 0.3394 12942TIP3 H195400 10.534 4.928 3.939 1.8702 -1.0900 -2.1840 12942TIP3 H295401 10.596 4.883 4.070 -0.8675 2.0948 0.3973 12943TIP3 OH295402 6.828 10.984 11.107 0.0058 0.1895 -0.3439 12943TIP3 H195403 6.888 11.038 11.159 -1.6685 2.8477 -0.9607 12943TIP3 H295404 6.883 10.941 11.043 1.4706 1.0953 0.2653 12944TIP3 OH295405 2.520 7.544 2.828 -0.3977 0.2491 -0.4770 12944TIP3 H195406 2.543 7.546 2.921 -1.8034 -3.4467 0.1283 12944TIP3 H295407 2.480 7.629 2.812 1.3413 1.6382 1.8155 12945TIP3 OH295408 0.671 11.642 9.734 0.2225 -0.2066 0.1529 12945TIP3 H195409 0.688 11.575 9.800 -1.1691 0.0440 0.8076 12945TIP3 H295410 0.710 11.608 9.653 1.6439 -0.6815 1.0033 12946TIP3 OH295411 5.192 7.255 1.273 -0.1553 -0.2981 0.4078 12946TIP3 H195412 5.159 7.303 1.349 -0.5228 -0.5938 0.4354 12946TIP3 H295413 5.121 7.196 1.249 -0.6753 0.8928 -1.1494 12947TIP3 OH295414 2.699 3.064 2.276 0.0569 0.0499 -0.5998 12947TIP3 H195415 2.683 2.978 2.238 1.4750 -0.7554 0.4901 12947TIP3 H295416 2.625 3.080 2.334 -0.6417 -0.0304 -1.4646 12948TIP3 OH295417 3.477 4.431 1.428 -0.4532 -0.6243 -0.1733 12948TIP3 H195418 3.560 4.470 1.456 -0.9316 0.6103 -0.3876 12948TIP3 H295419 3.448 4.380 1.504 1.4367 -2.7197 -0.7750 12949TIP3 OH295420 5.155 2.187 2.268 -0.0653 0.2194 -0.1047 12949TIP3 H195421 5.190 2.276 2.256 0.4595 -0.0351 -0.4836 12949TIP3 H295422 5.060 2.200 2.276 0.0603 0.8721 0.4569 12950TIP3 OH295423 0.832 5.735 13.596 0.3977 -0.0767 0.1875 12950TIP3 H195424 0.810 5.642 13.606 0.6021 -0.1065 0.3735 12950TIP3 H295425 0.750 5.781 13.610 0.6293 -0.1224 1.8644 12951TIP3 OH295426 3.317 6.945 8.115 -0.8157 -0.0358 0.0313 12951TIP3 H195427 3.335 6.857 8.148 0.5652 -0.8083 -2.4736 12951TIP3 H295428 3.384 7.000 8.156 0.5077 -0.8570 -0.9511 12952TIP3 OH295429 1.221 6.319 3.921 0.0158 -0.8231 -0.3074 12952TIP3 H195430 1.149 6.382 3.920 -0.0088 -0.8106 -2.2780 12952TIP3 H295431 1.232 6.295 3.829 0.5917 -3.0499 0.2845 12953TIP3 OH295432 4.802 11.400 8.592 0.1589 -0.0515 0.4806 12953TIP3 H195433 4.824 11.396 8.499 2.2435 1.3578 0.8220 12953TIP3 H295434 4.717 11.358 8.599 -0.4364 0.5166 -2.1849 12954TIP3 OH295435 3.814 10.175 11.617 0.4013 -1.0696 0.1571 12954TIP3 H195436 3.832 10.236 11.546 -0.5622 -0.5413 0.3594 12954TIP3 H295437 3.861 10.212 11.693 0.2832 -0.8903 0.1419 12955TIP3 OH295438 2.145 1.466 12.095 -0.8068 -0.1144 0.2986 12955TIP3 H195439 2.233 1.432 12.109 -1.6610 -2.8634 -0.3843 12955TIP3 H295440 2.140 1.544 12.151 1.1489 -1.4105 2.4500 12956TIP3 OH295441 0.932 7.852 11.706 -0.6277 0.5021 -0.7317 12956TIP3 H195442 0.843 7.869 11.676 0.0474 1.8790 -2.0485 12956TIP3 H295443 0.985 7.921 11.666 0.8030 0.6714 1.2987 12957TIP3 OH295444 7.672 8.323 9.284 0.2308 0.0509 0.6415 12957TIP3 H195445 7.599 8.320 9.223 0.8498 -0.2637 -0.0952 12957TIP3 H295446 7.678 8.415 9.309 -0.0849 0.1677 0.3028 12958TIP3 OH295447 3.185 11.568 13.237 0.3324 0.1561 0.6841 12958TIP3 H195448 3.253 11.552 13.171 -0.6908 -1.1740 -0.1058 12958TIP3 H295449 3.196 11.660 13.261 1.9304 0.1607 0.0447 12959TIP3 OH295450 1.790 8.352 9.420 -0.3787 -0.4061 0.0568 12959TIP3 H195451 1.837 8.332 9.502 -1.3051 -1.5633 0.3392 12959TIP3 H295452 1.760 8.266 9.389 -1.5123 0.2149 -0.6018 12960TIP3 OH295453 7.777 10.730 2.762 0.0135 0.0053 -0.8469 12960TIP3 H195454 7.849 10.773 2.716 0.9890 -0.5848 0.0844 12960TIP3 H295455 7.728 10.686 2.693 1.0268 -0.2706 -1.4117 12961TIP3 OH295456 1.599 6.352 4.108 0.1183 -0.4242 0.4148 12961TIP3 H195457 1.523 6.363 4.166 -0.3943 0.4104 -0.3827 12961TIP3 H295458 1.570 6.388 4.024 1.6578 0.6802 0.3115 12962TIP3 OH295459 0.876 1.630 11.372 -0.2681 0.1031 0.0936 12962TIP3 H195460 0.790 1.620 11.331 -1.3228 -1.4338 2.4450 12962TIP3 H295461 0.866 1.703 11.433 -0.3783 -0.9687 1.3965 12963TIP3 OH295462 1.026 0.389 0.449 1.0236 -0.0377 -0.0549 12963TIP3 H195463 1.018 0.294 0.441 1.8278 0.0149 -1.8149 12963TIP3 H295464 1.096 0.413 0.388 -1.0422 1.9910 -1.8061 12964TIP3 OH295465 10.050 7.881 10.014 1.2513 0.3263 -0.3063 12964TIP3 H195466 10.109 7.809 9.992 0.5831 -0.3701 0.1084 12964TIP3 H295467 10.064 7.946 9.946 0.0033 -1.2976 -2.2446 12965TIP3 OH295468 0.728 6.774 0.248 -0.1098 0.1692 0.2305 12965TIP3 H195469 0.723 6.786 0.343 -0.3599 0.7378 0.1452 12965TIP3 H295470 0.641 6.741 0.224 -0.5430 1.4339 0.0012 12966TIP3 OH295471 5.493 10.169 2.487 0.0818 -0.4067 -0.4786 12966TIP3 H195472 5.523 10.156 2.397 -0.3790 -0.7394 -0.5903 12966TIP3 H295473 5.490 10.080 2.523 1.5420 -0.1737 0.2947 12967TIP3 OH295474 2.205 0.761 1.718 -0.3936 0.3842 0.0048 12967TIP3 H195475 2.183 0.770 1.626 -0.4966 1.5727 0.1228 12967TIP3 H295476 2.142 0.697 1.752 -1.4505 1.1753 -0.3980 12968TIP3 OH295477 7.210 10.757 2.933 -0.2664 -0.7533 -0.4577 12968TIP3 H195478 7.271 10.723 2.868 -1.0053 -0.2617 -1.4370 12968TIP3 H295479 7.267 10.796 3.001 0.5139 -1.4305 -0.7078 12969TIP3 OH295480 6.446 5.869 11.018 -0.0265 -0.2077 -0.3009 12969TIP3 H195481 6.392 5.823 10.954 0.4502 -2.0883 0.5556 12969TIP3 H295482 6.404 5.954 11.029 -2.3404 -1.2877 -0.2465 12970TIP3 OH295483 6.595 1.572 11.510 -0.1295 0.1660 0.1405 12970TIP3 H195484 6.587 1.477 11.516 -0.5806 0.2367 0.7880 12970TIP3 H295485 6.680 1.587 11.469 -0.4887 -0.5314 -0.9094 12971TIP3 OH295486 10.721 6.253 10.449 0.1498 -0.0308 -0.4939 12971TIP3 H195487 10.741 6.188 10.381 -0.4008 0.9166 -1.6097 12971TIP3 H295488 10.635 6.228 10.481 0.6242 -0.7778 0.2451 12972TIP3 OH295489 4.449 11.003 4.087 0.1216 0.0720 0.1935 12972TIP3 H195490 4.401 10.991 4.169 1.5746 0.4471 1.1335 12972TIP3 H295491 4.461 11.098 4.080 -1.2750 0.1815 -1.2462 12973TIP3 OH295492 0.030 3.473 0.420 0.2040 0.3169 0.5746 12973TIP3 H195493 0.033 3.445 0.512 0.1386 -2.4574 -0.1885 12973TIP3 H295494 0.075 3.403 0.372 0.2757 1.7119 -1.5213 12974TIP3 OH295495 1.349 1.409 12.203 -0.6655 0.0353 -0.2345 12974TIP3 H195496 1.342 1.367 12.118 -1.0918 0.6540 -0.5117 12974TIP3 H295497 1.283 1.478 12.201 -0.6435 0.0886 0.5780 12975TIP3 OH295498 2.866 8.352 2.681 0.2484 0.3869 -0.4375 12975TIP3 H195499 2.793 8.322 2.735 1.1885 -2.1412 -0.4351 12975TIP3 H295500 2.831 8.427 2.633 -2.6442 -1.2257 -1.0968 12976TIP3 OH295501 5.545 10.020 9.859 0.3180 0.0132 0.2994 12976TIP3 H195502 5.623 10.003 9.807 0.0010 0.8019 -0.4557 12976TIP3 H295503 5.578 10.064 9.938 0.5593 1.4356 -0.5513 12977TIP3 OH295504 7.394 3.463 10.058 -0.1229 -0.4267 0.0437 12977TIP3 H195505 7.481 3.432 10.033 -0.9856 -1.7734 -1.4672 12977TIP3 H295506 7.403 3.558 10.063 1.3840 -0.5280 -0.2221 12978TIP3 OH295507 0.442 5.398 10.717 0.2498 -0.7233 -0.1193 12978TIP3 H195508 0.366 5.382 10.773 0.7540 -0.5397 0.6369 12978TIP3 H295509 0.446 5.322 10.660 0.4292 -1.5188 0.9170 12979TIP3 OH295510 7.164 4.866 2.741 -0.2448 0.0903 -0.0825 12979TIP3 H195511 7.207 4.952 2.740 -3.6951 2.0400 1.8821 12979TIP3 H295512 7.107 4.867 2.664 0.7695 -1.1282 -0.8788 12980TIP3 OH295513 10.650 6.498 9.111 -0.2690 0.1907 0.5089 12980TIP3 H195514 10.711 6.481 9.183 0.4812 0.1461 -0.1229 12980TIP3 H295515 10.564 6.497 9.152 0.1293 -0.0545 1.3687 12981TIP3 OH295516 8.942 1.347 10.767 0.1779 0.2732 0.3160 12981TIP3 H195517 8.980 1.292 10.699 -0.0089 0.1570 0.3059 12981TIP3 H295518 8.856 1.309 10.784 -0.1576 0.8378 -0.0352 12982TIP3 OH295519 1.719 7.664 1.908 0.4845 0.0615 -0.6316 12982TIP3 H195520 1.684 7.752 1.920 -0.9687 -0.8074 2.2004 12982TIP3 H295521 1.814 7.675 1.913 0.3435 1.5179 -0.8486 12983TIP3 OH295522 1.406 8.293 2.929 -0.2526 -0.1384 0.0284 12983TIP3 H195523 1.325 8.289 2.979 -0.2253 -0.4072 0.0565 12983TIP3 H295524 1.408 8.381 2.892 -0.2443 0.0814 0.5482 12984TIP3 OH295525 0.266 5.501 2.198 -0.6164 0.2275 0.5165 12984TIP3 H195526 0.177 5.480 2.226 -1.5970 3.2774 0.0222 12984TIP3 H295527 0.291 5.576 2.252 1.9372 -0.8687 1.0315 12985TIP3 OH295528 1.858 3.144 10.589 -0.3356 -0.3773 0.0526 12985TIP3 H195529 1.891 3.213 10.646 -1.7003 1.3829 -1.1948 12985TIP3 H295530 1.910 3.067 10.612 3.0677 1.6329 -0.2640 12986TIP3 OH295531 1.202 8.080 12.601 0.4133 0.2819 -0.2032 12986TIP3 H195532 1.181 8.005 12.546 -1.1023 0.2316 0.4000 12986TIP3 H295533 1.173 8.055 12.688 -0.8120 1.8303 -0.1246 12987TIP3 OH295534 2.571 10.995 11.133 0.1300 -0.5515 0.5221 12987TIP3 H195535 2.557 11.082 11.096 -1.6666 -0.0518 2.1867 12987TIP3 H295536 2.569 11.009 11.228 -1.5565 -2.5531 0.8432 12988TIP3 OH295537 0.948 1.948 11.284 0.6168 -0.2905 -0.4704 12988TIP3 H195538 1.010 1.901 11.229 1.7010 1.5060 -0.8536 12988TIP3 H295539 0.909 2.013 11.226 -0.4820 -0.3575 0.1618 12989TIP3 OH295540 8.984 0.522 3.470 -0.0154 -0.3376 -0.2309 12989TIP3 H195541 8.990 0.611 3.434 -0.6795 -0.5505 -0.8965 12989TIP3 H295542 8.891 0.502 3.468 -0.4227 0.4920 3.7912 12990TIP3 OH295543 0.622 5.079 12.442 0.5144 0.1899 0.6518 12990TIP3 H195544 0.567 5.145 12.484 -0.5419 -0.3914 0.2097 12990TIP3 H295545 0.567 5.001 12.437 -0.1890 0.7527 -3.6024 12991TIP3 OH295546 4.236 9.184 13.471 -0.1485 -0.7878 -0.1080 12991TIP3 H195547 4.169 9.195 13.403 -0.0974 0.7789 0.0761 12991TIP3 H295548 4.315 9.224 13.435 -0.1457 0.1640 0.8986 12992TIP3 OH295549 2.893 7.491 10.715 0.4660 -0.2501 0.4970 12992TIP3 H195550 2.837 7.463 10.643 -0.3825 -2.1231 1.7931 12992TIP3 H295551 2.946 7.562 10.679 -0.6813 -0.4024 -1.6229 12993TIP3 OH295552 9.082 5.532 13.472 0.4322 -0.4877 -0.1767 12993TIP3 H195553 9.075 5.626 13.485 1.4874 -0.4947 0.5277 12993TIP3 H295554 9.142 5.522 13.398 1.2776 -0.6238 0.5187 12994TIP3 OH295555 3.481 4.750 9.256 0.4709 -0.3527 0.0243 12994TIP3 H195556 3.466 4.844 9.245 0.9609 -0.2842 -0.0935 12994TIP3 H295557 3.528 4.724 9.177 0.1124 -0.7473 -0.0585 12995TIP3 OH295558 1.738 10.421 12.689 -0.1173 -0.5510 -0.0119 12995TIP3 H195559 1.782 10.425 12.604 0.5496 -1.1556 0.2945 12995TIP3 H295560 1.645 10.430 12.668 0.1444 1.1460 -0.6373 12996TIP3 OH295561 9.234 5.478 2.272 -0.6301 0.2667 -0.2080 12996TIP3 H195562 9.228 5.477 2.176 1.4635 -0.2262 -0.3675 12996TIP3 H295563 9.308 5.422 2.292 0.6582 2.4549 1.5719 12997TIP3 OH295564 4.927 6.667 3.892 0.2974 -0.3680 0.7806 12997TIP3 H195565 4.876 6.720 3.953 -0.4252 -1.3774 1.0630 12997TIP3 H295566 4.905 6.702 3.806 -1.1451 -1.0089 0.8689 12998TIP3 OH295567 11.274 3.114 9.273 0.3802 0.6989 0.0162 12998TIP3 H195568 11.245 3.149 9.189 -1.0788 1.7855 0.9383 12998TIP3 H295569 11.213 3.150 9.337 0.9864 -0.7255 1.4690 12999TIP3 OH295570 0.677 4.994 9.431 0.4584 -0.3081 -0.3100 12999TIP3 H195571 0.594 5.016 9.473 -0.2986 -2.4139 -0.6257 12999TIP3 H295572 0.744 5.032 9.488 -0.6553 0.0648 0.7790 13000TIP3 OH295573 8.445 4.323 13.060 0.0897 0.2555 0.0661 13000TIP3 H195574 8.413 4.294 12.974 -0.2253 1.1357 -0.1257 13000TIP3 H295575 8.398 4.268 13.123 0.4563 -0.5219 -0.3188 13001TIP3 OH295576 1.032 4.950 2.317 0.5681 0.8138 -0.0390 13001TIP3 H195577 0.946 4.921 2.348 0.2531 0.2934 -1.3316 13001TIP3 H295578 1.051 5.028 2.369 -0.3563 0.5266 0.7649 13002TIP3 OH295579 0.656 3.682 9.422 -0.1426 -0.4408 0.2151 13002TIP3 H195580 0.676 3.775 9.413 -0.3713 -0.2527 1.4402 13002TIP3 H295581 0.732 3.645 9.467 -0.3366 -0.7112 0.3293 13003TIP3 OH295582 11.113 10.894 9.344 0.3151 0.3270 0.2065 13003TIP3 H195583 11.156 10.955 9.285 -0.7025 -0.4014 -1.3599 13003TIP3 H295584 11.178 10.826 9.360 0.9788 1.0945 0.8560 13004TIP3 OH295585 3.146 6.669 11.233 0.2546 0.1779 0.4471 13004TIP3 H195586 3.213 6.610 11.200 0.9521 0.9260 0.4866 13004TIP3 H295587 3.192 6.724 11.297 -0.4813 0.4674 0.7368 13005TIP3 OH295588 5.187 10.724 9.763 0.2278 0.1409 0.6422 13005TIP3 H195589 5.208 10.644 9.811 0.8867 -0.7477 -1.0257 13005TIP3 H295590 5.091 10.729 9.766 0.2610 0.2189 2.1525 13006TIP3 OH295591 1.083 6.642 10.848 0.4621 -0.0793 0.0335 13006TIP3 H195592 1.172 6.642 10.881 0.7729 -1.4599 -0.7157 13006TIP3 H295593 1.044 6.723 10.882 1.7700 0.1922 0.9416 13007TIP3 OH295594 3.148 1.968 8.925 0.0095 -0.0400 -0.8326 13007TIP3 H195595 3.145 1.988 8.832 -1.7102 1.6857 -0.4624 13007TIP3 H295596 3.061 1.932 8.944 0.2782 -0.1964 0.1378 13008TIP3 OH295597 4.437 2.210 10.493 -0.2092 0.2452 -0.1659 13008TIP3 H195598 4.516 2.203 10.547 0.8880 0.0749 -1.7152 13008TIP3 H295599 4.434 2.303 10.467 0.5796 -0.1016 -1.6206 13009TIP3 OH295600 8.755 4.540 1.921 -0.4943 -0.1088 -0.0749 13009TIP3 H195601 8.749 4.453 1.960 -1.0263 -0.6496 -1.3254 13009TIP3 H295602 8.821 4.585 1.974 -0.7732 -0.9959 1.0746 13010TIP3 OH295603 0.229 2.082 10.488 0.2614 0.1689 -0.4315 13010TIP3 H195604 0.215 2.099 10.581 2.5858 -0.3569 0.0762 13010TIP3 H295605 0.243 1.987 10.482 -3.0324 -0.3694 -1.8487 13011TIP3 OH295606 6.918 3.584 5.106 -0.3642 0.0804 -0.1612 13011TIP3 H195607 6.983 3.561 5.173 -2.2799 -0.5554 1.5768 13011TIP3 H295608 6.883 3.501 5.076 -1.9373 0.4547 0.5667 13012TIP3 OH295609 3.409 1.634 13.265 -0.4953 -0.2770 0.5312 13012TIP3 H195610 3.417 1.729 13.257 -2.0674 -0.1805 -0.2591 13012TIP3 H295611 3.316 1.616 13.251 -0.0161 -2.0611 -0.7095 13013TIP3 OH295612 8.246 2.574 13.039 0.0441 -1.0167 -0.8480 13013TIP3 H195613 8.249 2.480 13.061 -1.1594 -0.4049 2.6471 13013TIP3 H295614 8.156 2.600 13.060 0.6516 1.1239 -0.6889 13014TIP3 OH295615 0.650 8.475 9.365 0.2022 0.2310 -0.2564 13014TIP3 H195616 0.617 8.415 9.299 -0.4753 1.3315 -0.9416 13014TIP3 H295617 0.657 8.559 9.321 1.2031 0.6689 0.6626 13015TIP3 OH295618 11.079 8.854 11.086 -0.1249 -0.0150 -0.1704 13015TIP3 H195619 11.016 8.902 11.032 0.1229 0.7474 0.2187 13015TIP3 H295620 11.025 8.804 11.147 -0.3495 0.7227 0.2350 13016TIP3 OH295621 6.583 3.533 12.841 -0.0544 0.0965 0.7832 13016TIP3 H195622 6.506 3.497 12.886 0.9155 -0.2757 2.2248 13016TIP3 H295623 6.646 3.550 12.911 1.1765 0.4299 -0.3520 13017TIP3 OH295624 1.302 3.117 11.747 -0.1700 -0.1272 0.0210 13017TIP3 H195625 1.316 3.162 11.664 -1.1155 0.2222 0.0446 13017TIP3 H295626 1.365 3.157 11.807 -1.2769 1.4912 0.1555 13018TIP3 OH295627 4.409 1.278 2.159 0.0632 1.1171 0.3233 13018TIP3 H195628 4.492 1.294 2.206 0.7696 -0.9834 -0.0743 13018TIP3 H295629 4.436 1.252 2.071 -1.1292 2.0608 -0.3487 13019TIP3 OH295630 4.892 2.662 8.842 0.2289 0.4309 0.4907 13019TIP3 H195631 4.812 2.704 8.810 0.5531 0.4301 -0.3676 13019TIP3 H295632 4.878 2.569 8.827 1.5001 0.5940 -2.4786 13020TIP3 OH295633 1.175 3.000 10.136 -0.1193 -0.2106 -0.1421 13020TIP3 H195634 1.170 2.988 10.041 0.8708 0.0182 -0.2312 13020TIP3 H295635 1.143 2.918 10.172 -0.6586 -0.2410 -0.6680 13021TIP3 OH295636 9.928 9.922 11.342 -0.1907 0.1852 0.8559 13021TIP3 H195637 9.885 9.935 11.257 -0.1064 1.4250 0.9895 13021TIP3 H295638 10.014 9.886 11.321 -1.3140 -2.6334 0.5885 13022TIP3 OH295639 3.283 3.007 11.010 -0.0826 0.1482 0.3698 13022TIP3 H195640 3.248 2.997 11.098 0.0830 -0.3859 0.3809 13022TIP3 H295641 3.299 3.101 11.000 0.1067 0.1853 0.9896 13023TIP3 OH295642 8.341 5.907 13.328 0.8692 -0.3521 -0.3159 13023TIP3 H195643 8.322 5.880 13.418 -0.4045 1.3426 -0.0256 13023TIP3 H295644 8.411 5.848 13.299 1.5444 -0.7116 1.8856 13024TIP3 OH295645 3.626 10.979 9.428 -1.0008 0.5829 -0.0342 13024TIP3 H195646 3.546 10.961 9.477 -2.8284 2.0200 -2.2522 13024TIP3 H295647 3.662 11.058 9.470 -0.1687 -0.5816 1.5379 13025TIP3 OH295648 8.503 2.976 10.526 -0.5328 -0.3854 -0.7428 13025TIP3 H195649 8.478 3.031 10.452 -0.4466 -0.4081 -0.7893 13025TIP3 H295650 8.598 2.967 10.518 -0.3416 0.6850 0.1152 13026TIP3 OH295651 6.349 6.750 9.476 0.0328 -0.5802 -1.0375 13026TIP3 H195652 6.422 6.810 9.488 -1.0761 0.8264 -1.0505 13026TIP3 H295653 6.389 6.669 9.446 1.5103 0.3959 -1.8294 13027TIP3 OH295654 7.545 3.914 1.496 0.3900 -0.2129 0.4035 13027TIP3 H195655 7.571 4.006 1.486 -2.3920 0.5161 -1.3289 13027TIP3 H295656 7.617 3.864 1.457 2.0992 1.1451 1.6317 13028TIP3 OH295657 8.746 6.450 3.802 -0.3543 -0.1389 0.6759 13028TIP3 H195658 8.741 6.395 3.723 1.0309 -0.8434 1.0570 13028TIP3 H295659 8.812 6.516 3.781 -0.1382 -0.1980 1.1620 13029TIP3 OH295660 4.472 9.516 13.506 0.7822 0.2162 0.2931 13029TIP3 H195661 4.449 9.424 13.488 0.4688 0.2015 0.7384 13029TIP3 H295662 4.551 9.510 13.559 -0.1602 0.1220 1.7576 13030TIP3 OH295663 10.024 7.750 11.353 -0.0256 0.4246 -0.2528 13030TIP3 H195664 9.955 7.691 11.322 0.2595 -0.7674 1.2497 13030TIP3 H295665 10.096 7.737 11.292 -0.5115 0.3807 -0.8259 13031TIP3 OH295666 8.021 9.960 9.847 0.5586 0.2382 -0.0709 13031TIP3 H195667 8.036 10.044 9.890 -0.1988 -0.2455 1.1645 13031TIP3 H295668 7.951 9.977 9.784 -0.1290 0.3828 0.7146 13032TIP3 OH295669 6.932 3.334 13.540 0.1401 -0.1228 0.3331 13032TIP3 H195670 6.994 3.339 13.467 -0.6629 -0.6253 -0.4133 13032TIP3 H295671 6.876 3.410 13.528 -2.1020 -1.8948 -1.6287 13033TIP3 OH295672 2.095 11.189 0.885 0.2537 0.1052 -0.4313 13033TIP3 H195673 2.039 11.235 0.947 0.6052 1.7110 -1.2545 13033TIP3 H295674 2.133 11.258 0.831 -1.3331 -1.2904 -3.5573 13034TIP3 OH295675 9.227 5.470 1.517 0.5205 -0.4247 0.0613 13034TIP3 H195676 9.259 5.487 1.428 1.1943 1.8219 0.6590 13034TIP3 H295677 9.291 5.409 1.554 1.1994 -0.0464 -0.4571 13035TIP3 OH295678 10.176 8.743 12.120 0.1667 -0.2198 -0.0667 13035TIP3 H195679 10.106 8.694 12.162 -1.4961 0.5595 -1.8185 13035TIP3 H295680 10.133 8.796 12.053 2.1015 2.1904 0.4330 13036TIP3 OH295681 3.745 5.639 2.995 -0.0316 0.2157 0.3342 13036TIP3 H195682 3.822 5.669 3.043 1.2478 -0.8108 -0.9814 13036TIP3 H295683 3.725 5.711 2.935 -0.1353 0.5131 0.7229 13037TIP3 OH295684 5.224 7.026 8.473 0.1787 0.7006 0.1559 13037TIP3 H195685 5.269 6.952 8.432 -1.0186 -0.0186 0.0898 13037TIP3 H295686 5.280 7.101 8.455 1.3929 -0.1773 0.1797 13038TIP3 OH295687 7.163 8.746 13.580 0.1180 0.1778 -0.2760 13038TIP3 H195688 7.082 8.758 13.628 -0.8392 0.8772 -1.9663 13038TIP3 H295689 7.171 8.652 13.567 -0.7956 0.1481 -0.6702 13039TIP3 OH295690 0.837 10.401 1.217 0.3523 0.7717 0.1687 13039TIP3 H195691 0.755 10.362 1.247 0.6083 0.8869 1.0452 13039TIP3 H295692 0.813 10.449 1.137 0.0621 -1.2956 -1.0614 13040TIP3 OH295693 2.909 8.916 9.255 -0.4148 -0.8272 0.2920 13040TIP3 H195694 2.874 8.886 9.339 0.9500 -0.0015 1.1981 13040TIP3 H295695 2.877 9.006 9.246 -1.8676 -1.4211 -0.8762 13041TIP3 OH295696 5.017 2.295 12.746 -0.6668 -0.3022 0.0965 13041TIP3 H195697 4.935 2.271 12.703 -0.7535 0.2047 -0.0210 13041TIP3 H295698 5.051 2.212 12.780 -1.2217 -0.5150 0.1423 13042TIP3 OH295699 4.748 1.625 9.843 0.1725 -0.1869 -0.0517 13042TIP3 H195700 4.814 1.569 9.802 -0.1225 2.1721 -4.3744 13042TIP3 H295701 4.785 1.713 9.839 -0.9844 0.5335 2.7706 13043TIP3 OH295702 3.945 11.386 11.262 -0.2947 -0.5198 0.5760 13043TIP3 H195703 4.028 11.372 11.307 -0.4141 2.1836 1.8585 13043TIP3 H295704 3.883 11.403 11.333 -1.5752 -0.8538 -0.4432 13044TIP3 OH295705 6.008 11.170 11.239 -0.3287 0.4759 0.2488 13044TIP3 H195706 5.998 11.099 11.303 -0.6623 0.2039 -0.0986 13044TIP3 H295707 5.923 11.173 11.194 0.3995 -0.3805 -1.2577 13045TIP3 OH295708 8.837 2.552 9.600 -0.0374 0.2014 -0.2041 13045TIP3 H195709 8.744 2.545 9.580 0.1396 -3.1556 -0.4788 13045TIP3 H295710 8.872 2.606 9.529 -1.6040 0.5620 -0.7513 13046TIP3 OH295711 11.068 8.205 10.148 0.0241 0.6202 0.4123 13046TIP3 H195712 11.110 8.198 10.063 0.0273 1.9335 0.2789 13046TIP3 H295713 10.980 8.169 10.136 0.4666 -0.4066 0.2051 13047TIP3 OH295714 6.563 0.346 1.535 0.9614 -0.3113 0.2746 13047TIP3 H195715 6.626 0.355 1.464 1.4238 2.3998 0.9087 13047TIP3 H295716 6.616 0.353 1.615 -0.0916 3.2795 0.8372 13048TIP3 OH295717 7.491 4.126 13.569 0.0511 0.6170 -0.4086 13048TIP3 H195718 7.447 4.186 13.630 -0.2306 -0.4418 0.4778 13048TIP3 H295719 7.448 4.141 13.485 -1.6927 -0.0021 0.3199 13049TIP3 OH295720 9.718 6.606 9.236 -0.1819 0.0162 0.5018 13049TIP3 H195721 9.803 6.563 9.248 -0.7972 -0.8924 1.8339 13049TIP3 H295722 9.740 6.698 9.217 1.1073 0.0570 1.9757 13050TIP3 OH295723 6.970 1.992 11.229 -0.5178 -0.1460 -0.0511 13050TIP3 H195724 7.049 2.011 11.178 -1.1709 0.2462 -0.9311 13050TIP3 H295725 7.003 1.973 11.317 0.6571 -1.1917 -0.6852 13051TIP3 OH295726 1.781 0.028 9.772 -0.0983 0.7040 -0.3902 13051TIP3 H195727 1.839 0.052 9.844 1.1570 -0.8250 -0.8179 13051TIP3 H295728 1.704 0.083 9.783 -0.6506 -0.5197 3.0264 13052TIP3 OH295729 9.007 8.691 4.295 0.1385 0.1279 -0.0705 13052TIP3 H195730 8.956 8.735 4.226 0.9670 0.4237 -0.5072 13052TIP3 H295731 9.027 8.760 4.358 0.9736 0.2779 -0.4828 13053TIP3 OH295732 8.093 5.136 8.833 -0.1994 -0.4822 0.3418 13053TIP3 H195733 8.067 5.229 8.837 -0.1492 -0.4386 -0.2915 13053TIP3 H295734 8.178 5.137 8.790 -0.3429 -0.8522 0.0526 13054TIP3 OH295735 3.953 0.838 0.977 -0.1211 -0.2958 0.0780 13054TIP3 H195736 4.017 0.890 1.025 1.6411 -1.0898 -1.2870 13054TIP3 H295737 3.974 0.748 1.001 -1.4265 -0.5199 0.4069 13055TIP3 OH295738 7.407 11.054 10.446 -0.6134 0.0613 -0.3860 13055TIP3 H195739 7.465 10.980 10.460 -0.4728 0.3829 0.9329 13055TIP3 H295740 7.425 11.083 10.357 0.9393 -0.1332 -0.1729 13056TIP3 OH295741 2.092 4.046 12.087 0.2307 0.5478 0.6329 13056TIP3 H195742 2.015 4.093 12.117 -0.3391 -1.1523 1.9922 13056TIP3 H295743 2.166 4.102 12.112 -0.4945 2.1739 -0.6504 13057TIP3 OH295744 0.346 1.318 13.399 -0.2449 0.0268 -0.0642 13057TIP3 H195745 0.306 1.402 13.380 0.3649 0.2481 -0.3802 13057TIP3 H295746 0.286 1.253 13.362 -0.3339 0.3515 -0.4906 13058TIP3 OH295747 3.086 5.816 3.975 0.4873 -0.2304 0.6873 13058TIP3 H195748 3.090 5.767 3.893 -1.7238 0.4650 0.1045 13058TIP3 H295749 3.167 5.794 4.020 1.2542 -1.4879 -1.1941 13059TIP3 OH295750 9.775 6.023 10.624 -0.4974 -0.1688 0.9340 13059TIP3 H195751 9.781 5.937 10.584 1.4703 -0.4413 1.6787 13059TIP3 H295752 9.753 6.082 10.552 -0.0944 -1.0573 0.0681 13060TIP3 OH295753 8.824 6.380 10.614 0.5148 0.1433 0.6875 13060TIP3 H195754 8.779 6.327 10.680 0.7683 -0.3753 0.4450 13060TIP3 H295755 8.800 6.340 10.531 0.9027 0.2637 0.5168 13061TIP3 OH295756 3.795 6.576 9.907 -0.6139 -0.2063 -0.6470 13061TIP3 H195757 3.886 6.580 9.878 -0.5990 1.5631 -0.4449 13061TIP3 H295758 3.746 6.548 9.829 -0.1950 1.4273 -1.5539 13062TIP3 OH295759 1.465 4.223 10.381 0.3132 -0.4152 0.0866 13062TIP3 H195760 1.491 4.187 10.296 0.2736 -0.5035 0.1114 13062TIP3 H295761 1.370 4.212 10.383 0.3950 -1.0857 0.4535 13063TIP3 OH295762 4.478 5.911 2.372 -0.4524 -0.0024 0.4345 13063TIP3 H195763 4.478 5.829 2.423 -0.6637 0.2667 0.8770 13063TIP3 H295764 4.387 5.940 2.375 -0.7397 -0.6221 -1.1590 13064TIP3 OH295765 4.266 3.196 8.698 -0.3454 -0.5718 0.1423 13064TIP3 H195766 4.284 3.259 8.769 -0.2570 -1.3002 0.7787 13064TIP3 H295767 4.252 3.251 8.621 -0.2948 0.2355 0.6897 13065TIP3 OH295768 4.417 1.154 3.633 -0.6007 0.5808 -0.2037 13065TIP3 H195769 4.465 1.085 3.679 0.6625 0.4583 -1.6185 13065TIP3 H295770 4.477 1.229 3.632 -0.8346 0.7698 -1.1068 13066TIP3 OH295771 2.402 6.402 9.223 -0.3396 0.3183 0.5230 13066TIP3 H195772 2.345 6.329 9.199 -0.3495 0.0672 1.2789 13066TIP3 H295773 2.366 6.434 9.305 0.4570 0.3242 0.8791 13067TIP3 OH295774 6.812 10.517 10.237 0.6037 -0.5580 -0.0726 13067TIP3 H195775 6.854 10.557 10.161 0.0260 -2.6106 -1.5656 13067TIP3 H295776 6.750 10.583 10.269 0.6469 0.2383 -1.5775 13068TIP3 OH295777 3.179 9.910 9.730 -0.2506 -0.8050 0.4699 13068TIP3 H195778 3.171 9.878 9.820 -1.3454 -1.5909 0.1144 13068TIP3 H295779 3.270 9.939 9.723 0.0556 -1.4183 1.6093 13069TIP3 OH295780 3.736 0.813 9.632 -0.0290 -0.0410 -0.0321 13069TIP3 H195781 3.666 0.842 9.574 0.7887 0.2219 -0.9279 13069TIP3 H295782 3.790 0.756 9.577 -0.3478 -1.4437 1.0550 13070TIP3 OH295783 2.506 11.492 10.042 0.2407 -0.1770 -0.0170 13070TIP3 H195784 2.500 11.411 9.990 1.6942 0.1884 -0.7913 13070TIP3 H295785 2.422 11.535 10.027 -0.1869 -1.0815 -0.3497 13071TIP3 OH295786 3.911 5.486 9.898 0.2560 -0.4308 -0.1711 13071TIP3 H195787 3.921 5.400 9.857 0.2267 -0.7876 0.5445 13071TIP3 H295788 3.903 5.466 9.992 -1.9497 0.1875 -0.1874 13072TIP3 OH295789 9.079 4.070 12.007 0.3268 -0.3298 0.2785 13072TIP3 H195790 9.046 4.157 11.987 0.8216 -0.2172 -0.0812 13072TIP3 H295791 9.003 4.012 11.997 -0.1992 0.1587 1.3507 13073TIP3 OH295792 8.466 11.023 12.077 -0.6344 0.7071 -0.4243 13073TIP3 H195793 8.387 11.018 12.131 0.0055 -1.0309 0.4288 13073TIP3 H295794 8.500 10.934 12.075 0.9717 1.2871 -1.3057 13074TIP3 OH295795 3.200 5.628 9.603 -0.3492 0.2870 0.0020 13074TIP3 H195796 3.141 5.678 9.547 -0.4915 0.4950 0.3324 13074TIP3 H295797 3.189 5.537 9.575 -0.0696 0.4346 -0.6201 13075TIP3 OH295798 5.497 1.592 13.021 0.8844 -0.2321 0.3203 13075TIP3 H195799 5.581 1.566 13.060 0.6999 -0.0399 0.8497 13075TIP3 H295800 5.504 1.687 13.011 0.8301 -0.2491 0.1204 13076TIP3 OH295801 4.121 5.542 12.784 -0.6622 0.1739 -0.3900 13076TIP3 H195802 4.207 5.581 12.795 -0.7788 0.1851 0.5530 13076TIP3 H295803 4.061 5.617 12.780 -0.7942 0.1438 0.6011 13077TIP3 OH295804 5.958 8.091 1.954 -0.0267 -0.2710 -0.1038 13077TIP3 H195805 5.891 8.153 1.985 1.0485 0.8593 0.0098 13077TIP3 H295806 6.031 8.146 1.927 0.3663 -1.4247 -1.4989 13078TIP3 OH295807 10.939 3.058 10.356 -0.1408 -0.2694 -0.2845 13078TIP3 H195808 10.965 3.054 10.448 0.8905 -0.3068 -0.5697 13078TIP3 H295809 10.891 2.976 10.341 -0.9386 0.0528 0.3855 13079TIP3 OH295810 0.281 0.760 1.114 -0.0475 0.1669 -0.3689 13079TIP3 H195811 0.259 0.805 1.196 -0.0285 0.1162 -0.3359 13079TIP3 H295812 0.343 0.692 1.140 0.8395 0.8807 -0.5851 13080TIP3 OH295813 11.319 4.943 9.671 -0.2704 -0.0501 -0.2549 13080TIP3 H195814 11.251 4.903 9.725 -0.5143 -0.7077 -1.0346 13080TIP3 H295815 11.287 4.935 9.581 0.2663 0.7588 -0.5356 13081TIP3 OH295816 7.932 6.415 8.839 -0.3044 0.0221 0.3101 13081TIP3 H195817 7.852 6.422 8.891 1.0489 1.7067 2.3252 13081TIP3 H295818 7.923 6.482 8.772 -1.2255 -0.8753 -0.5031 13082TIP3 OH295819 0.476 4.228 2.834 -0.5875 0.0213 0.0053 13082TIP3 H195820 0.497 4.145 2.877 0.3736 0.1858 -0.1284 13082TIP3 H295821 0.384 4.220 2.811 -0.5545 -0.9397 0.1570 13083TIP3 OH295822 3.414 6.945 11.235 0.5262 -0.3787 0.1056 13083TIP3 H195823 3.495 6.907 11.203 -0.9675 -1.6664 -2.5456 13083TIP3 H295824 3.393 6.896 11.314 1.4945 -1.1596 -0.1144 13084TIP3 OH295825 3.749 7.701 9.459 -0.2382 -0.6054 -0.0409 13084TIP3 H195826 3.667 7.738 9.428 -0.9790 -1.2240 1.1196 13084TIP3 H295827 3.814 7.770 9.445 -0.8103 -0.3569 -1.5746 13085TIP3 OH295828 5.196 10.057 2.308 -0.6237 0.1564 0.2417 13085TIP3 H195829 5.214 10.139 2.355 -2.1834 0.3629 0.5644 13085TIP3 H295830 5.133 10.011 2.365 0.7993 -1.6475 0.4462 13086TIP3 OH295831 7.008 2.991 10.246 0.1636 -0.6715 0.0500 13086TIP3 H195832 6.943 2.922 10.233 -0.2446 -0.0842 -1.1987 13086TIP3 H295833 7.058 2.993 10.165 1.2384 -0.5653 0.6872 13087TIP3 OH295834 0.561 8.195 12.686 0.1000 -0.2513 0.6055 13087TIP3 H195835 0.612 8.220 12.609 1.2440 -0.3238 1.3283 13087TIP3 H295836 0.476 8.168 12.650 0.3561 0.4258 -0.5616 13088TIP3 OH295837 10.801 7.876 9.938 -0.0233 -0.0009 -0.3587 13088TIP3 H195838 10.764 7.855 9.852 1.1453 1.0329 -1.1331 13088TIP3 H295839 10.759 7.958 9.963 -1.1503 -0.8133 0.5858 13089TIP3 OH295840 4.808 3.483 2.985 0.1779 0.1892 -0.7219 13089TIP3 H195841 4.712 3.487 2.983 0.1763 0.3218 -0.4143 13089TIP3 H295842 4.833 3.460 2.895 -0.1319 0.3490 -0.8511 13090TIP3 OH295843 4.300 3.558 12.647 -0.3854 0.0479 0.2572 13090TIP3 H195844 4.292 3.514 12.562 0.1380 -2.0907 1.2514 13090TIP3 H295845 4.323 3.488 12.708 3.4711 2.0645 1.4616 13091TIP3 OH295846 6.781 8.939 12.091 -0.8761 -0.2241 -0.1752 13091TIP3 H195847 6.843 8.866 12.101 -1.8108 -1.0895 -0.4277 13091TIP3 H295848 6.782 8.983 12.176 1.2161 0.7443 -0.6566 13092TIP3 OH295849 9.421 7.006 9.314 -0.8652 0.8197 0.2301 13092TIP3 H195850 9.442 7.021 9.222 0.1842 -1.2166 0.0980 13092TIP3 H295851 9.356 6.936 9.313 0.1252 -0.1363 1.0761 13093TIP3 OH295852 1.131 5.719 1.585 0.2876 -0.1535 -0.3727 13093TIP3 H195853 1.210 5.739 1.635 -0.1081 -1.2057 0.7112 13093TIP3 H295854 1.155 5.737 1.494 2.3465 -2.1202 -0.2860 13094TIP3 OH295855 4.759 2.747 10.866 0.1411 0.3095 0.1310 13094TIP3 H195856 4.723 2.794 10.790 -0.6184 -1.4702 -0.6773 13094TIP3 H295857 4.842 2.791 10.883 -0.1502 1.4308 -1.0674 13095TIP3 OH295858 9.821 7.308 0.656 0.1172 0.3408 0.3112 13095TIP3 H195859 9.916 7.301 0.653 0.1628 0.7868 0.5984 13095TIP3 H295860 9.793 7.310 0.565 0.3178 -0.5886 0.2195 13096TIP3 OH295861 8.753 8.302 3.301 -0.3083 0.0008 0.0006 13096TIP3 H195862 8.705 8.356 3.239 -1.5330 -0.6626 0.3401 13096TIP3 H295863 8.839 8.288 3.260 -0.9672 -0.1251 -1.3754 13097TIP3 OH295864 11.062 10.156 9.340 -0.3407 0.0339 -0.3101 13097TIP3 H195865 11.107 10.086 9.387 -1.7985 -1.1395 -0.5792 13097TIP3 H295866 11.066 10.131 9.248 -1.0689 0.1812 -0.3896 13098TIP3 OH295867 9.224 10.682 9.911 -0.0297 -0.1672 0.0449 13098TIP3 H195868 9.135 10.695 9.879 -0.1490 0.3773 0.5879 13098TIP3 H295869 9.219 10.702 10.005 0.8867 0.9479 -0.1246 13099TIP3 OH295870 5.227 9.551 10.294 -0.2805 0.3678 -0.1381 13099TIP3 H195871 5.301 9.595 10.335 -0.7810 0.6290 0.4999 13099TIP3 H295872 5.244 9.458 10.305 -0.4089 0.4361 0.6646 13100TIP3 OH295873 11.353 2.939 2.799 -0.3955 0.6442 0.4535 13100TIP3 H195874 11.380 3.030 2.816 4.0555 -0.4143 0.3956 13100TIP3 H295875 11.398 2.888 2.866 -0.1043 -1.7701 -1.4378 13101TIP3 OH295876 0.735 8.365 11.675 -0.0539 0.1350 -0.6333 13101TIP3 H195877 0.643 8.383 11.656 -0.1954 -0.9596 -1.0337 13101TIP3 H295878 0.774 8.344 11.590 0.6790 1.0468 -0.5314 13102TIP3 OH295879 7.123 11.335 12.748 0.7612 0.2336 -0.6304 13102TIP3 H195880 7.204 11.384 12.763 -0.0378 2.0689 -1.8659 13102TIP3 H295881 7.054 11.401 12.758 -0.6025 -1.2978 0.4429 13103TIP3 OH295882 2.847 5.150 0.959 -0.0180 0.1715 -0.4557 13103TIP3 H195883 2.799 5.134 1.040 1.2838 -1.0388 0.1171 13103TIP3 H295884 2.936 5.168 0.986 0.2074 0.8263 -1.5747 13104TIP3 OH295885 1.839 0.755 3.805 0.1713 -0.7041 -0.0363 13104TIP3 H195886 1.832 0.659 3.805 -0.2346 -0.7320 2.5019 13104TIP3 H295887 1.764 0.784 3.753 -0.1779 -1.7348 -0.1370 13105TIP3 OH295888 5.306 10.308 2.209 -0.9066 -0.3765 -0.7450 13105TIP3 H195889 5.365 10.274 2.141 -1.2430 -0.4233 -1.0152 13105TIP3 H295890 5.277 10.393 2.175 -2.6137 -1.2533 -1.5743 13106TIP3 OH295891 6.857 4.133 9.484 0.1283 -0.4956 0.5253 13106TIP3 H195892 6.878 4.223 9.510 2.2441 -0.3492 -1.4520 13106TIP3 H295893 6.801 4.142 9.407 -0.4929 -0.9280 0.9050 13107TIP3 OH295894 1.239 8.377 12.621 -0.3138 -0.1229 -0.0952 13107TIP3 H195895 1.221 8.409 12.533 -1.0771 0.6777 0.3332 13107TIP3 H295896 1.220 8.284 12.617 0.9442 -0.3616 -1.1091 13108TIP3 OH295897 7.878 4.429 8.367 0.4553 0.0421 -0.5060 13108TIP3 H195898 7.842 4.392 8.448 -2.6663 2.1484 -0.7385 13108TIP3 H295899 7.894 4.521 8.388 -0.4218 0.6307 -2.2530 13109TIP3 OH295900 3.180 11.382 9.357 -0.2807 -0.2426 0.3912 13109TIP3 H195901 3.221 11.341 9.282 0.9988 1.4222 0.1247 13109TIP3 H295902 3.251 11.429 9.401 -1.6328 1.7190 0.6174 13110TIP3 OH295903 4.231 5.722 0.353 -0.0220 0.9879 -0.7098 13110TIP3 H195904 4.285 5.655 0.396 -2.7927 -1.6981 -1.0623 13110TIP3 H295905 4.240 5.702 0.259 -3.3517 -1.2464 -0.7264 13111TIP3 OH295906 6.736 9.810 3.304 -1.1490 0.2081 -0.1726 13111TIP3 H195907 6.726 9.723 3.344 1.6331 0.0745 0.4037 13111TIP3 H295908 6.830 9.827 3.306 -1.5572 3.0124 -0.8234 13112TIP3 OH295909 10.043 8.899 11.920 -0.1304 -0.3957 -0.2677 13112TIP3 H195910 9.965 8.853 11.951 -0.3644 0.2107 0.0520 13112TIP3 H295911 10.034 8.988 11.955 0.1083 0.0122 -1.2357 13113TIP3 OH295912 9.880 3.642 2.818 1.1663 -0.3062 -0.0892 13113TIP3 H195913 9.918 3.726 2.843 -1.2572 0.0915 2.8092 13113TIP3 H295914 9.919 3.579 2.879 -0.9353 -0.2724 1.3797 13114TIP3 OH295915 3.885 4.667 9.516 0.2393 -0.0280 -0.2339 13114TIP3 H195916 3.872 4.580 9.478 1.2392 0.4961 -1.8958 13114TIP3 H295917 3.970 4.661 9.560 0.4565 0.1756 -0.6170 13115TIP3 OH295918 6.977 7.152 9.543 -0.8088 0.1962 0.2797 13115TIP3 H195919 7.002 7.162 9.451 1.3155 0.8872 0.8533 13115TIP3 H295920 7.040 7.208 9.590 -0.4609 -1.7650 2.3103 13116TIP3 OH295921 3.454 3.716 2.672 -0.3847 0.4366 -0.2782 13116TIP3 H195922 3.459 3.685 2.763 0.3298 -1.2992 -0.8849 13116TIP3 H295923 3.511 3.794 2.671 -0.7117 0.7204 0.8353 13117TIP3 OH295924 0.626 7.408 12.996 -0.3798 -0.2223 0.2947 13117TIP3 H195925 0.619 7.432 13.088 3.4234 -0.0106 0.7037 13117TIP3 H295926 0.636 7.313 12.997 -4.0054 -0.7551 -0.3611 13118TIP3 OH295927 9.672 1.845 0.165 0.0227 0.3878 0.5212 13118TIP3 H195928 9.608 1.823 0.233 -0.9425 1.6274 0.0418 13118TIP3 H295929 9.757 1.825 0.205 -0.6286 -0.9718 1.2810 13119TIP3 OH295930 2.291 7.144 12.939 0.2683 0.2616 0.3873 13119TIP3 H195931 2.221 7.171 12.998 0.0872 -0.4652 0.5139 13119TIP3 H295932 2.368 7.139 12.995 0.0394 -0.6955 0.6293 13120TIP3 OH295933 0.404 6.275 13.608 -0.5020 -0.4606 -0.2848 13120TIP3 H195934 0.414 6.181 13.626 -1.0956 -0.3078 0.9404 13120TIP3 H295935 0.453 6.289 13.528 1.0874 -1.4982 0.4476 13121TIP3 OH295936 7.373 10.515 11.537 0.5359 0.4307 -0.2564 13121TIP3 H195937 7.450 10.571 11.541 1.3571 -0.4745 -1.9558 13121TIP3 H295938 7.391 10.455 11.464 -1.1683 -0.7238 0.2017 13122TIP3 OH295939 4.751 7.492 13.013 -0.4381 -0.6452 0.2778 13122TIP3 H195940 4.779 7.542 12.936 0.8026 -2.3122 -0.4088 13122TIP3 H295941 4.823 7.503 13.075 0.7921 -2.9891 -0.5893 13123TIP3 OH295942 0.541 1.461 2.044 -0.1801 -0.1815 -0.0152 13123TIP3 H195943 0.597 1.438 1.970 0.3587 2.1117 -0.3928 13123TIP3 H295944 0.510 1.377 2.077 1.4094 -1.3902 -1.3994 13124TIP3 OH295945 4.340 7.703 13.581 0.4161 0.4158 -0.4982 13124TIP3 H195946 4.265 7.701 13.640 1.6214 -0.2450 1.0764 13124TIP3 H295947 4.307 7.665 13.500 -1.1135 0.7509 -0.0767 13125TIP3 OH295948 10.689 1.037 12.268 -0.2976 -0.1677 -0.2947 13125TIP3 H195949 10.706 0.950 12.305 -1.9745 -0.1462 0.6467 13125TIP3 H295950 10.602 1.029 12.227 -0.1284 0.8608 -0.8936 13126TIP3 OH295951 3.899 2.414 11.926 0.2606 0.5553 0.4533 13126TIP3 H195952 3.826 2.353 11.938 -0.1622 0.7634 -0.9390 13126TIP3 H295953 3.954 2.401 12.004 0.2435 -1.6713 0.1564 13127TIP3 OH295954 11.041 6.893 11.520 -0.1086 0.5219 -0.4310 13127TIP3 H195955 11.044 6.883 11.615 1.9052 -0.8178 -0.5881 13127TIP3 H295956 11.067 6.984 11.505 -0.4998 0.7591 0.2853 13128TIP3 OH295957 8.482 1.948 10.146 0.2648 0.2581 0.1608 13128TIP3 H195958 8.533 1.980 10.221 -1.0358 2.3169 0.2112 13128TIP3 H295959 8.412 1.896 10.185 0.1594 0.5049 0.2956 13129TIP3 OH295960 5.263 4.385 11.081 -0.8424 0.8583 0.0110 13129TIP3 H195961 5.292 4.300 11.116 0.8912 1.8515 1.1199 13129TIP3 H295962 5.281 4.379 10.988 -2.5212 -0.6469 -0.2905 13130TIP3 OH295963 5.652 10.750 4.255 -0.4788 0.1273 -0.0318 13130TIP3 H195964 5.666 10.844 4.250 2.0326 -0.1923 -0.3000 13130TIP3 H295965 5.644 10.722 4.164 0.6569 -0.1344 -0.0602 13131TIP3 OH295966 1.905 9.308 8.911 -0.3790 -0.0420 0.3171 13131TIP3 H195967 1.853 9.376 8.869 -0.3545 -0.6269 -0.6747 13131TIP3 H295968 1.846 9.269 8.975 0.4802 2.9564 3.2646 13132TIP3 OH295969 7.315 2.795 0.298 0.1974 0.0869 0.4447 13132TIP3 H195970 7.345 2.858 0.232 -0.4304 0.6948 0.7315 13132TIP3 H295971 7.250 2.843 0.349 -0.6050 -0.9301 0.4003 13133TIP3 OH295972 5.213 9.494 10.892 -0.1082 -0.0297 -0.5158 13133TIP3 H195973 5.286 9.433 10.882 0.2899 0.6098 -1.7107 13133TIP3 H295974 5.250 9.566 10.943 -0.2858 -0.2839 -0.0145 13134TIP3 OH295975 4.353 9.001 13.062 0.0117 -0.1778 0.1524 13134TIP3 H195976 4.306 8.958 13.133 0.4511 2.9244 2.5400 13134TIP3 H295977 4.445 8.986 13.082 0.1477 -1.1724 -1.1048 13135TIP3 OH295978 0.028 10.003 4.421 0.0210 -0.9094 0.1985 13135TIP3 H195979 0.011 10.081 4.475 -2.7763 -1.2131 -0.1160 13135TIP3 H295980 0.064 9.939 4.483 -1.6102 -0.7216 1.4201 13136TIP3 OH295981 9.521 1.107 2.063 0.2022 0.0195 -0.1242 13136TIP3 H195982 9.519 1.194 2.025 0.5438 0.4042 0.7163 13136TIP3 H295983 9.580 1.114 2.138 0.9399 -1.1443 -0.5599 13137TIP3 OH295984 0.448 7.509 1.701 0.1189 0.1014 -0.8346 13137TIP3 H195985 0.362 7.468 1.690 0.2999 -0.2854 -0.7997 13137TIP3 H295986 0.510 7.436 1.707 0.3587 0.3577 -0.0421 13138TIP3 OH295987 1.029 8.589 10.734 0.1923 -0.1873 -0.0282 13138TIP3 H195988 1.121 8.563 10.744 0.8826 2.0683 0.0187 13138TIP3 H295989 1.018 8.662 10.795 -0.7692 1.5598 -2.1637 13139TIP3 OH295990 2.389 0.023 10.246 0.2882 0.1208 -0.3147 13139TIP3 H195991 2.457 -0.022 10.195 2.5946 0.7047 2.0603 13139TIP3 H295992 2.359 0.093 10.188 2.0552 0.1271 -1.2883 13140TIP3 OH295993 8.822 7.623 0.222 -0.3706 -0.2935 0.0250 13140TIP3 H195994 8.811 7.689 0.154 1.2065 1.0542 0.9930 13140TIP3 H295995 8.733 7.604 0.252 -1.1148 -1.0167 -2.4307 13141TIP3 OH295996 0.539 3.863 12.672 -0.8110 0.1642 -0.2587 13141TIP3 H195997 0.456 3.866 12.624 -1.1239 -1.2073 0.1729 13141TIP3 H295998 0.572 3.775 12.656 0.1299 0.4133 0.3078 13142TIP3 OH295999 5.753 11.196 10.309 0.2947 0.0522 -0.6652 13142TIP3 H196000 5.826 11.173 10.252 1.6521 -0.3178 1.1222 13142TIP3 H296001 5.677 11.154 10.268 1.1466 0.0097 -2.2983 13143TIP3 OH296002 2.767 2.251 9.903 0.0931 0.1147 -0.1954 13143TIP3 H196003 2.731 2.279 9.818 -3.0647 0.3034 1.0573 13143TIP3 H296004 2.778 2.156 9.894 -2.3957 -0.2332 -0.1816 13144TIP3 OH296005 0.061 5.021 11.535 0.2373 -0.4775 0.2078 13144TIP3 H196006 0.017 5.083 11.478 1.6747 0.4872 0.0978 13144TIP3 H296007 0.137 4.992 11.485 0.2975 -1.3282 0.7723 13145TIP3 OH296008 5.893 2.725 0.702 -0.3635 -0.2205 0.0661 13145TIP3 H196009 5.919 2.767 0.619 -0.1598 0.8393 0.6411 13145TIP3 H296010 5.799 2.714 0.694 -0.3457 -0.1316 -0.3120 13146TIP3 OH296011 1.926 1.144 12.614 -0.3303 0.3053 0.3825 13146TIP3 H196012 1.880 1.188 12.542 -0.3544 3.0510 1.9352 13146TIP3 H296013 1.874 1.065 12.630 -0.3998 -0.3373 -2.4453 13147TIP3 OH296014 4.111 5.989 12.911 -0.1197 -0.3565 0.2320 13147TIP3 H196015 4.076 5.985 13.000 0.2083 1.7764 0.5034 13147TIP3 H296016 4.069 6.065 12.871 0.6439 -0.5634 -1.0371 13148TIP3 OH296017 8.521 9.402 0.570 0.0448 -0.5359 0.5583 13148TIP3 H196018 8.456 9.442 0.512 0.9479 -0.2574 -0.2911 13148TIP3 H296019 8.472 9.379 0.649 -1.2492 -1.0453 -0.3544 13149TIP3 OH296020 9.345 2.979 10.900 -0.0982 -0.6498 0.3044 13149TIP3 H196021 9.418 2.940 10.949 0.8445 -0.6160 -1.0045 13149TIP3 H296022 9.376 3.068 10.879 -0.4002 -0.7218 -0.4821 13150TIP3 OH296023 1.385 5.096 9.826 0.4608 0.6781 0.2372 13150TIP3 H196024 1.379 5.021 9.766 -1.2035 0.7275 0.3038 13150TIP3 H296025 1.467 5.082 9.873 -0.1299 -1.5007 0.7319 13151TIP3 OH296026 4.188 1.493 11.090 0.0885 0.1631 -0.0007 13151TIP3 H196027 4.264 1.491 11.149 -0.5984 1.1000 0.9470 13151TIP3 H296028 4.208 1.562 11.027 0.5661 -0.4497 -0.5385 13152TIP3 OH296029 10.472 1.611 10.445 0.2005 -0.2972 0.2189 13152TIP3 H196030 10.558 1.642 10.418 -0.6333 2.2709 0.2742 13152TIP3 H296031 10.418 1.619 10.365 0.0016 -2.0092 0.1418 13153TIP3 OH296032 11.582 1.980 1.450 -0.2280 0.1438 -0.5077 13153TIP3 H196033 11.561 2.073 1.441 -1.1538 0.0359 0.3054 13153TIP3 H296034 11.607 1.952 1.362 2.1060 1.6110 -0.3956 13154TIP3 OH296035 1.474 5.890 8.622 -0.1767 0.1847 0.4176 13154TIP3 H196036 1.563 5.911 8.649 -0.7704 -0.8796 3.6412 13154TIP3 H296037 1.421 5.963 8.653 -0.6789 -0.1943 0.4802 13155TIP3 OH296038 3.783 2.286 1.202 0.3454 0.1957 0.0147 13155TIP3 H196039 3.746 2.273 1.115 -1.4887 -1.2191 0.9437 13155TIP3 H296040 3.709 2.277 1.262 1.9464 -1.5351 1.9112 13156TIP3 OH296041 0.680 5.923 9.470 -0.1870 0.5296 0.3377 13156TIP3 H196042 0.623 5.961 9.403 -1.8825 -2.2301 0.0561 13156TIP3 H296043 0.663 5.974 9.549 -1.8301 0.8339 -0.1767 13157TIP3 OH296044 9.353 8.153 8.763 -0.2972 -0.2994 0.4102 13157TIP3 H196045 9.397 8.212 8.702 -0.5912 -0.1025 0.3868 13157TIP3 H296046 9.326 8.079 8.710 -0.4536 -0.1797 0.3227 13158TIP3 OH296047 0.031 0.377 11.110 -0.2232 -0.9464 0.4385 13158TIP3 H196048 0.034 0.431 11.032 0.6568 1.7921 2.2407 13158TIP3 H296049 0.094 0.306 11.093 0.8495 0.2642 -0.8501 13159TIP3 OH296050 9.228 10.882 13.503 -0.4724 -0.0069 -0.9816 13159TIP3 H196051 9.201 10.803 13.457 -2.0385 -0.0113 -0.0918 13159TIP3 H296052 9.158 10.945 13.486 -1.1651 -0.0354 1.4163 13160TIP3 OH296053 11.462 0.796 13.086 0.2983 -0.4908 0.6207 13160TIP3 H196054 11.497 0.856 13.152 -0.8138 -1.3078 2.0169 13160TIP3 H296055 11.379 0.837 13.058 0.9161 0.0149 -0.5546 13161TIP3 OH296056 4.529 6.911 10.025 -0.0084 1.0101 0.1760 13161TIP3 H196057 4.572 6.992 10.052 0.2890 1.0281 -0.3381 13161TIP3 H296058 4.472 6.889 10.098 -0.2842 1.8164 0.2122 13162TIP3 OH296059 7.699 4.564 12.692 0.5729 0.0125 -0.3691 13162TIP3 H196060 7.691 4.626 12.620 -1.1691 0.7779 0.4192 13162TIP3 H296061 7.609 4.542 12.715 1.1385 -2.1810 -0.0550 13163TIP3 OH296062 3.436 3.274 3.379 -0.1605 -0.0951 -0.0619 13163TIP3 H196063 3.494 3.342 3.345 -0.4264 -0.2131 -0.7591 13163TIP3 H296064 3.381 3.250 3.305 -0.1565 -0.9801 0.2106 13164TIP3 OH296065 6.748 6.335 2.052 0.0978 0.0346 -0.1632 13164TIP3 H196066 6.829 6.382 2.069 0.2743 -0.1125 -0.5737 13164TIP3 H296067 6.678 6.394 2.082 0.3968 -0.3207 1.2743 13165TIP3 OH296068 3.792 0.840 11.635 0.5875 -0.5304 0.1368 13165TIP3 H196069 3.782 0.869 11.726 -0.3059 -1.4485 0.3554 13165TIP3 H296070 3.879 0.801 11.632 1.6927 1.7909 -0.0900 13166TIP3 OH296071 1.933 9.191 9.247 0.0487 0.1642 -0.3709 13166TIP3 H196072 2.006 9.138 9.216 -1.0331 -1.2893 -0.5235 13166TIP3 H296073 1.865 9.179 9.181 -0.9778 0.0068 0.6939 13167TIP3 OH296074 6.902 3.403 10.510 0.8833 -0.1101 0.3638 13167TIP3 H196075 6.812 3.376 10.529 0.8242 -0.3149 -0.1952 13167TIP3 H296076 6.949 3.321 10.492 1.0968 0.0268 0.2882 13168TIP3 OH296077 11.491 9.899 13.590 0.2523 0.7522 -0.2406 13168TIP3 H196078 11.407 9.891 13.635 0.6492 1.8170 0.7290 13168TIP3 H296079 11.539 9.819 13.613 -0.0466 0.6885 0.1590 13169TIP3 OH296080 8.852 1.867 10.022 0.2273 0.6754 -0.5736 13169TIP3 H196081 8.910 1.825 10.086 -0.1329 1.8594 0.5769 13169TIP3 H296082 8.800 1.928 10.074 -2.5870 -0.8336 -1.3994 13170TIP3 OH296083 2.403 10.494 8.894 0.0875 0.1269 -0.5306 13170TIP3 H196084 2.341 10.494 8.967 0.2333 -0.5670 -0.4012 13170TIP3 H296085 2.437 10.405 8.892 0.5126 0.2998 -1.0864 13171TIP3 OH296086 5.456 7.479 3.559 -0.6322 -0.7642 0.1010 13171TIP3 H196087 5.489 7.490 3.648 -1.2266 -2.3542 0.5484 13171TIP3 H296088 5.364 7.505 3.563 -0.5521 -0.4253 -0.1616 13172TIP3 OH296089 4.440 3.399 13.268 -0.0087 0.3827 -0.7762 13172TIP3 H196090 4.427 3.304 13.268 -1.5287 0.5681 -1.1814 13172TIP3 H296091 4.515 3.413 13.209 0.1372 -0.5544 -0.8255 13173TIP3 OH296092 0.193 3.376 12.248 -0.5433 0.2817 0.1311 13173TIP3 H196093 0.202 3.337 12.161 0.7354 0.0356 0.3531 13173TIP3 H296094 0.099 3.373 12.266 -0.5560 -2.5738 0.0492 13174TIP3 OH296095 6.160 6.589 12.021 0.0562 0.2678 0.1672 13174TIP3 H196096 6.246 6.631 12.032 -0.5063 0.7674 3.7440 13174TIP3 H296097 6.098 6.661 12.020 -0.5331 -0.1990 1.1292 13175TIP3 OH296098 10.435 11.068 10.110 -0.8982 -0.2602 0.0295 13175TIP3 H196099 10.363 11.130 10.103 -0.1517 0.8400 1.4984 13175TIP3 H296100 10.492 11.088 10.035 -0.7765 0.6970 0.3682 13176TIP3 OH296101 9.625 3.642 1.999 0.0428 -0.1814 -0.0586 13176TIP3 H196102 9.713 3.632 2.035 0.0274 -0.1364 -0.0090 13176TIP3 H296103 9.595 3.552 1.982 0.5040 -0.1611 -1.0546 13177TIP3 OH296104 2.596 10.235 0.157 0.3026 -0.0565 0.1439 13177TIP3 H196105 2.616 10.321 0.195 1.9346 -0.2831 -0.1186 13177TIP3 H296106 2.665 10.221 0.093 0.7015 -2.0226 0.9194 13178TIP3 OH296107 2.806 8.846 10.173 -0.0274 0.0383 0.3909 13178TIP3 H196108 2.772 8.894 10.249 0.4734 0.8708 0.1116 13178TIP3 H296109 2.830 8.915 10.111 -0.1841 -0.6215 -0.4227 13179TIP3 OH296110 8.132 6.657 12.572 -0.2558 0.1496 -0.2869 13179TIP3 H196111 8.156 6.707 12.495 -0.8596 1.3026 0.2483 13179TIP3 H296112 8.167 6.707 12.646 0.9968 -1.3255 0.1814 13180TIP3 OH296113 11.036 6.224 12.066 -0.0478 0.2903 -0.0432 13180TIP3 H196114 11.002 6.195 12.150 -2.2101 -0.8591 -1.2091 13180TIP3 H296115 10.958 6.237 12.012 1.2743 0.3654 -2.0500 13181TIP3 OH296116 8.557 3.697 11.611 -0.3291 0.2766 0.1986 13181TIP3 H196117 8.625 3.755 11.645 0.5050 -0.9782 0.7499 13181TIP3 H296118 8.562 3.620 11.666 -1.2177 -0.4429 -0.6968 13182TIP3 OH296119 10.546 3.420 13.176 -0.1316 0.2546 0.0176 13182TIP3 H196120 10.558 3.326 13.191 0.2443 0.3874 0.5864 13182TIP3 H296121 10.451 3.433 13.182 -0.1533 -0.0276 0.3196 13183TIP3 OH296122 0.481 6.562 9.744 0.1886 0.0839 -0.4990 13183TIP3 H196123 0.544 6.597 9.681 0.4500 -0.8304 -0.7527 13183TIP3 H296124 0.491 6.617 9.822 2.1033 -0.7359 -0.1278 13184TIP3 OH296125 3.682 0.220 9.977 -0.2228 -0.0318 0.2755 13184TIP3 H196126 3.661 0.195 9.887 1.9589 1.1111 -0.6179 13184TIP3 H296127 3.615 0.284 10.000 0.0933 0.8742 -1.1679 13185TIP3 OH296128 7.584 8.443 11.019 0.1279 0.0754 0.6015 13185TIP3 H196129 7.548 8.530 11.001 1.9819 0.9451 0.9459 13185TIP3 H296130 7.545 8.388 10.951 0.0912 1.4753 -0.5659 13186TIP3 OH296131 11.245 8.949 12.075 -0.3323 0.3061 0.6225 13186TIP3 H196132 11.150 8.958 12.072 -0.5169 -1.2761 0.3856 13186TIP3 H296133 11.259 8.868 12.125 0.9435 1.1389 1.6670 13187TIP3 OH296134 6.791 9.172 9.617 0.2456 -0.1643 -0.1895 13187TIP3 H196135 6.874 9.186 9.662 -0.4991 1.7544 0.6700 13187TIP3 H296136 6.725 9.185 9.684 -0.8084 0.0043 -1.2392 13188TIP3 OH296137 3.015 8.540 9.974 -0.0916 0.3009 0.1053 13188TIP3 H196138 3.106 8.524 9.996 -0.0691 0.1697 -0.0734 13188TIP3 H296139 3.017 8.612 9.912 -0.0272 -0.3189 -0.6300 13189TIP3 OH296140 9.261 8.852 8.255 -0.1185 0.0774 -0.0350 13189TIP3 H196141 9.284 8.945 8.262 -2.9126 0.7502 1.5090 13189TIP3 H296142 9.345 8.806 8.264 1.6192 2.3817 -2.4981 13190TIP3 OH296143 9.558 8.219 11.233 0.3550 -0.0485 -0.7255 13190TIP3 H196144 9.558 8.303 11.186 -0.2072 0.2994 -0.1231 13190TIP3 H296145 9.494 8.231 11.303 -0.8513 -1.4758 -1.5060 13191TIP3 OH296146 6.836 3.001 10.615 -0.0551 0.1049 0.0072 13191TIP3 H196147 6.900 3.056 10.571 -0.1919 1.2532 1.1961 13191TIP3 H296148 6.886 2.953 10.681 -0.0761 -0.6512 -0.5002 13192TIP3 OH296149 8.729 9.423 11.696 -0.9301 0.1099 0.4275 13192TIP3 H196150 8.797 9.487 11.676 -1.1967 0.7959 1.6272 13192TIP3 H296151 8.725 9.367 11.618 2.7796 -1.5620 1.2279 13193TIP3 OH296152 7.755 4.241 12.091 0.6302 1.0545 -0.0460 13193TIP3 H196153 7.664 4.271 12.094 -0.7928 -2.2053 -3.1349 13193TIP3 H296154 7.770 4.201 12.176 -0.4879 2.4343 0.8342 13194TIP3 OH296155 9.150 11.290 0.127 -0.1727 -0.3402 0.2143 13194TIP3 H196156 9.176 11.380 0.109 2.1837 -1.0029 0.0156 13194TIP3 H296157 9.165 11.244 0.044 -1.1558 -0.9866 0.3762 13195TIP3 OH296158 5.153 5.297 2.807 0.5567 0.0153 -0.2001 13195TIP3 H196159 5.194 5.270 2.890 0.5016 2.2183 0.6163 13195TIP3 H296160 5.150 5.393 2.812 -0.1777 0.1626 -2.4310 13196TIP3 OH296161 10.824 4.501 8.407 -0.1577 0.0085 -0.1615 13196TIP3 H196162 10.873 4.438 8.354 -0.2585 1.2320 -1.7884 13196TIP3 H296163 10.872 4.504 8.490 0.6972 -1.1061 -0.5782 13197TIP3 OH296164 11.410 1.754 2.242 -0.1874 -0.8336 -0.1769 13197TIP3 H196165 11.436 1.846 2.237 -1.6790 -0.4217 -0.8242 13197TIP3 H296166 11.481 1.706 2.200 0.5364 0.0292 0.0398 13198TIP3 OH296167 9.131 4.648 1.039 0.9382 -0.3112 0.0527 13198TIP3 H196168 9.126 4.582 0.970 0.9365 1.0388 -1.2960 13198TIP3 H296169 9.043 4.684 1.045 0.6054 -1.2975 1.7180 13199TIP3 OH296170 6.857 7.118 10.359 -0.1907 0.4276 -0.2266 13199TIP3 H196171 6.805 7.099 10.437 1.0651 2.3664 1.1803 13199TIP3 H296172 6.792 7.143 10.293 -1.1691 1.7219 1.1478 13200TIP3 OH296173 3.614 2.341 9.359 -0.5862 0.5284 -0.4189 13200TIP3 H196174 3.563 2.319 9.437 0.2431 -0.0097 -0.0190 13200TIP3 H296175 3.548 2.367 9.294 -1.4142 -0.7332 -0.1111 13201TIP3 OH296176 1.492 7.608 2.648 -0.1123 0.2255 0.3967 13201TIP3 H196177 1.492 7.531 2.591 -0.0861 1.2590 -1.0654 13201TIP3 H296178 1.449 7.578 2.728 2.1757 -1.9986 0.9147 13202TIP3 OH296179 7.981 5.769 10.594 -0.0595 0.4807 0.0003 13202TIP3 H196180 8.065 5.794 10.555 0.0927 -0.9426 -0.6549 13202TIP3 H296181 7.998 5.768 10.689 0.7956 -0.2218 -0.1486 13203TIP3 OH296182 4.660 4.961 8.979 -0.1304 1.0417 0.2575 13203TIP3 H196183 4.614 5.017 9.041 0.6042 1.8352 0.1165 13203TIP3 H296184 4.711 4.901 9.034 -2.1039 -0.5752 0.4294 13204TIP3 OH296185 4.209 0.365 11.751 -0.1268 -0.0582 0.1003 13204TIP3 H196186 4.174 0.454 11.747 0.2002 0.1356 1.1625 13204TIP3 H296187 4.208 0.334 11.661 1.5405 1.7164 -0.5905 13205TIP3 OH296188 8.299 5.325 10.691 0.2036 0.7067 -0.0481 13205TIP3 H196189 8.359 5.345 10.619 0.7188 0.2244 0.2326 13205TIP3 H296190 8.244 5.403 10.699 1.3218 1.5049 0.1955 13206TIP3 OH296191 6.457 5.863 11.515 -0.0385 0.0218 0.0544 13206TIP3 H196192 6.390 5.866 11.583 0.1503 1.6038 0.2142 13206TIP3 H296193 6.539 5.882 11.562 0.0282 1.6340 -0.6439 13207TIP3 OH296194 1.262 7.347 2.995 0.4297 -0.6459 0.2752 13207TIP3 H196195 1.240 7.434 2.963 0.5496 -0.7456 -0.0794 13207TIP3 H296196 1.336 7.361 3.054 -0.2595 -0.3687 1.0984 13208TIP3 OH296197 0.104 4.974 9.845 -0.3964 -0.5010 -0.5611 13208TIP3 H196198 0.133 4.885 9.867 -0.1051 -0.4066 -0.5544 13208TIP3 H296199 0.086 4.971 9.751 2.7991 0.2504 -1.3099 13209TIP3 OH296200 5.886 8.077 1.247 -0.6491 -0.0785 -0.0297 13209TIP3 H196201 5.838 8.110 1.322 0.1791 1.9107 -0.3179 13209TIP3 H296202 5.839 8.111 1.171 0.3776 0.7178 -0.3318 13210TIP3 OH296203 1.159 10.388 9.865 -0.8173 -0.5311 0.2735 13210TIP3 H196204 1.222 10.388 9.937 -0.4013 0.5691 -0.0691 13210TIP3 H296205 1.210 10.414 9.788 -1.8259 1.2808 0.1496 13211TIP3 OH296206 5.615 7.450 8.764 0.0419 -0.2724 0.7121 13211TIP3 H196207 5.543 7.462 8.702 1.9270 2.6499 -1.1701 13211TIP3 H296208 5.684 7.409 8.712 0.2251 -1.9252 2.1622 13212TIP3 OH296209 7.874 4.169 0.216 0.5657 -0.3113 0.5439 13212TIP3 H196210 7.815 4.099 0.189 -0.1779 -0.6184 2.7321 13212TIP3 H296211 7.820 4.226 0.271 1.8013 0.5547 0.9197 13213TIP3 OH296212 11.381 4.295 11.957 -0.1444 0.4098 0.3442 13213TIP3 H196213 11.423 4.344 12.027 -0.1020 0.8093 0.0428 13213TIP3 H296214 11.303 4.257 11.997 0.0895 0.3064 0.7054 13214TIP3 OH296215 5.195 10.769 1.480 -0.2463 -0.9941 0.0350 13214TIP3 H196216 5.215 10.681 1.513 -0.9232 -1.4834 -0.7919 13214TIP3 H296217 5.100 10.777 1.490 -0.1626 -0.2564 0.3086 13215TIP3 OH296218 10.551 5.156 12.078 -0.3150 -0.5448 -0.0256 13215TIP3 H196219 10.529 5.224 12.142 0.1683 1.0287 -1.4650 13215TIP3 H296220 10.638 5.179 12.047 0.5121 -2.7233 0.5300 13216TIP3 OH296221 11.108 6.630 2.182 -0.2553 -0.4969 0.6850 13216TIP3 H196222 11.144 6.541 2.184 0.9454 -0.0338 0.7148 13216TIP3 H296223 11.046 6.629 2.110 -1.8668 -1.9250 1.9849 13217TIP3 OH296224 0.340 7.713 12.249 -0.4962 -0.3034 -0.3256 13217TIP3 H196225 0.424 7.754 12.271 -0.8529 0.0730 0.3903 13217TIP3 H296226 0.342 7.629 12.294 -0.9626 0.1979 0.6904 13218TIP3 OH296227 6.991 4.217 1.878 -0.3446 -0.4794 0.1288 13218TIP3 H196228 6.977 4.226 1.972 -0.5458 0.8836 -0.0081 13218TIP3 H296229 6.911 4.175 1.846 -0.0970 -1.3376 0.6112 13219TIP3 OH296230 4.180 9.074 9.405 -0.2412 -0.3588 0.7573 13219TIP3 H196231 4.257 9.130 9.409 -0.4849 0.0233 0.2929 13219TIP3 H296232 4.211 8.988 9.434 0.0165 0.1293 1.9894 13220TIP3 OH296233 4.283 3.839 10.268 0.2849 0.8530 -0.1192 13220TIP3 H196234 4.263 3.915 10.213 -0.3473 1.0519 0.3811 13220TIP3 H296235 4.198 3.798 10.284 0.3460 1.2460 1.3656 13221TIP3 OH296236 0.995 1.928 9.423 0.3266 -0.6171 0.1093 13221TIP3 H196237 0.956 2.015 9.413 0.3322 -0.5400 0.7041 13221TIP3 H296238 0.925 1.874 9.460 0.0459 -1.1047 -1.0733 13222TIP3 OH296239 0.199 0.413 9.380 -0.3440 -0.2921 0.0562 13222TIP3 H196240 0.162 0.407 9.467 0.5398 1.2522 0.5742 13222TIP3 H296241 0.273 0.473 9.389 -0.4824 0.2260 -1.8352 13223TIP3 OH296242 3.982 8.908 8.882 -0.4623 0.2383 0.0598 13223TIP3 H196243 3.936 8.836 8.840 0.4856 -0.8586 0.8372 13223TIP3 H296244 4.034 8.948 8.812 1.1249 -1.5831 0.0911 13224TIP3 OH296245 6.404 7.576 11.899 0.0818 0.5296 -0.0505 13224TIP3 H196246 6.496 7.562 11.919 -0.2222 1.0874 1.9304 13224TIP3 H296247 6.368 7.488 11.887 0.8583 0.3110 -0.9578 13225TIP3 OH296248 5.557 6.560 1.368 0.4841 -0.2127 0.1550 13225TIP3 H196249 5.492 6.616 1.326 1.9930 -0.3737 -2.6088 13225TIP3 H296250 5.506 6.491 1.410 -1.1662 0.3574 -0.8297 13226TIP3 OH296251 5.358 9.081 12.948 0.1317 -0.8633 0.4755 13226TIP3 H196252 5.415 9.051 12.877 -0.2533 -2.9379 0.9735 13226TIP3 H296253 5.405 9.058 13.028 -0.9033 -1.6432 0.8878 13227TIP3 OH296254 6.994 7.194 12.175 -0.1658 -0.0423 0.4107 13227TIP3 H196255 7.019 7.109 12.138 1.5999 0.8490 -0.6102 13227TIP3 H296256 6.927 7.228 12.115 -0.2826 -0.3585 0.3622 13228TIP3 OH296257 9.001 3.607 11.803 0.0168 -0.5238 -0.1285 13228TIP3 H196258 8.989 3.616 11.897 -0.1669 -1.6855 -0.0235 13228TIP3 H296259 9.085 3.650 11.785 0.1253 -0.4299 0.5892 13229TIP3 OH296260 8.741 9.910 1.307 0.1388 -0.3867 0.0338 13229TIP3 H196261 8.731 9.833 1.251 -0.2761 0.4174 -1.0201 13229TIP3 H296262 8.757 9.873 1.394 -0.7860 -1.6713 -0.3049 13230TIP3 OH296263 3.616 0.125 9.368 -0.1366 0.1107 -0.5528 13230TIP3 H196264 3.634 0.146 9.276 0.8942 -0.1085 -0.4128 13230TIP3 H296265 3.658 0.196 9.417 0.7155 -0.6242 -0.1988 13231TIP3 OH296266 10.801 6.921 2.547 -0.1547 0.2663 -0.1393 13231TIP3 H196267 10.729 6.985 2.540 -0.6603 -0.4075 -1.4032 13231TIP3 H296268 10.815 6.912 2.641 -0.4940 1.7659 0.0960 13232TIP3 OH296269 3.454 4.315 9.847 0.3378 0.3180 0.2020 13232TIP3 H196270 3.454 4.392 9.790 -0.6637 0.0710 -0.1532 13232TIP3 H296271 3.479 4.243 9.789 -3.8515 -0.5226 -0.8592 13233TIP3 OH296272 5.601 5.577 11.572 -0.5051 -0.1420 -0.2056 13233TIP3 H196273 5.556 5.590 11.489 -1.1634 0.1932 0.1889 13233TIP3 H296274 5.689 5.610 11.558 -1.1213 1.6015 -0.2701 13234TIP3 OH296275 4.463 2.464 12.238 -0.1326 -0.5568 -0.2064 13234TIP3 H196276 4.413 2.389 12.206 -0.0628 -0.3660 -0.7678 13234TIP3 H296277 4.524 2.485 12.167 -0.6276 0.4669 -0.3465 13235TIP3 OH296278 0.122 5.575 0.189 -0.6317 -0.1761 0.0965 13235TIP3 H196279 0.159 5.598 0.104 -2.5662 -0.5285 -0.8838 13235TIP3 H296280 0.064 5.501 0.170 -2.7532 1.0930 1.3327 13236TIP3 OH296281 4.924 2.820 11.583 -0.0522 0.6225 -0.0111 13236TIP3 H196282 4.904 2.780 11.667 1.6011 2.1322 1.1584 13236TIP3 H296283 4.865 2.895 11.578 -0.7135 0.0797 -0.6025 13237TIP3 OH296284 1.945 8.726 9.144 0.1193 -0.5046 -0.0491 13237TIP3 H196285 1.977 8.640 9.172 1.0967 -0.2638 -0.4003 13237TIP3 H296286 2.000 8.750 9.069 -1.3421 -0.3687 -1.1120 13238TIP3 OH296287 9.349 9.132 8.233 0.1823 0.5209 -0.4440 13238TIP3 H196288 9.289 9.150 8.161 1.4430 0.0368 -1.6564 13238TIP3 H296289 9.417 9.198 8.225 0.3372 0.4622 0.3095 13239TIP3 OH296290 6.621 11.235 10.202 -0.0801 -0.3761 0.9950 13239TIP3 H196291 6.585 11.273 10.282 1.1570 2.1956 0.4288 13239TIP3 H296292 6.544 11.209 10.151 -1.2643 3.4563 0.5161 13240TIP3 OH296293 10.446 3.978 10.696 0.1077 0.1167 -0.4561 13240TIP3 H196294 10.457 3.937 10.611 -0.2480 1.2857 -1.0864 13240TIP3 H296295 10.403 4.061 10.678 0.3129 0.5378 0.8331 13241TIP3 OH296296 10.249 5.702 2.323 -0.6623 -0.0756 -0.1034 13241TIP3 H196297 10.299 5.706 2.405 -1.8798 1.4810 0.6049 13241TIP3 H296298 10.316 5.709 2.254 0.1961 0.9267 0.7966 13242TIP3 OH296299 5.928 4.901 0.402 -0.1318 0.1548 -0.7934 13242TIP3 H196300 5.952 4.976 0.347 -0.2797 -0.9225 -2.3698 13242TIP3 H296301 5.981 4.829 0.370 -0.5374 -0.6201 0.2109 13243TIP3 OH296302 1.262 8.570 11.833 -0.2898 0.1101 -0.3821 13243TIP3 H196303 1.295 8.627 11.763 2.3352 -1.7352 -0.8058 13243TIP3 H296304 1.177 8.540 11.802 -0.5703 1.7275 -1.3159 13244TIP3 OH296305 5.068 7.059 11.557 -0.1039 -0.2274 -0.1097 13244TIP3 H196306 5.144 7.115 11.570 -0.7220 0.0745 3.0213 13244TIP3 H296307 5.064 7.004 11.635 -2.2060 -1.3381 -0.9006 13245TIP3 OH296308 7.019 6.489 11.171 0.4979 -0.1899 -0.6444 13245TIP3 H196309 7.072 6.435 11.229 1.9075 -0.5227 -2.1903 13245TIP3 H296310 6.946 6.433 11.146 0.7079 -0.5696 -0.4181 13246TIP3 OH296311 6.998 4.655 2.293 -0.4077 -0.2444 -0.0394 13246TIP3 H196312 7.075 4.704 2.263 -1.3053 0.3602 -1.4436 13246TIP3 H296313 7.017 4.635 2.385 0.9815 0.7521 -0.0727 13247TIP3 OH296314 8.758 5.537 0.718 0.3135 -0.5243 0.0294 13247TIP3 H196315 8.696 5.601 0.752 0.8365 0.4370 -0.7618 13247TIP3 H296316 8.731 5.454 0.756 -0.5900 0.1117 0.8103 13248TIP3 OH296317 6.975 4.029 10.648 0.0966 -0.0935 -0.0065 13248TIP3 H196318 6.926 4.103 10.612 1.4897 0.9957 0.2323 13248TIP3 H296319 6.961 4.034 10.742 0.5124 0.1065 0.0445 13249TIP3 OH296320 7.331 1.846 12.239 0.0329 0.0145 -0.2289 13249TIP3 H196321 7.316 1.915 12.175 -0.3234 0.7886 0.6615 13249TIP3 H296322 7.276 1.774 12.210 -0.3687 0.4685 -0.6117 13250TIP3 OH296323 10.537 5.591 0.388 -0.0143 0.5459 0.0450 13250TIP3 H196324 10.465 5.639 0.347 0.9623 0.7405 -1.5156 13250TIP3 H296325 10.522 5.500 0.365 0.7324 0.6985 -1.0890 13251TIP3 OH296326 8.732 6.894 9.483 0.4042 -0.0126 0.0032 13251TIP3 H196327 8.695 6.853 9.405 0.3746 0.0705 -0.0274 13251TIP3 H296328 8.792 6.960 9.449 0.3403 0.0701 0.0498 13252TIP3 OH296329 11.072 6.515 1.880 -0.0512 -0.0258 0.0059 13252TIP3 H196330 10.995 6.560 1.844 1.0088 0.9367 -1.1488 13252TIP3 H296331 11.035 6.443 1.931 -1.7403 0.8217 0.0760 13253TIP3 OH296332 9.802 4.986 13.576 0.0454 -0.0016 -0.1830 13253TIP3 H196333 9.761 5.048 13.637 -2.6440 -1.9902 0.1880 13253TIP3 H296334 9.730 4.957 13.519 0.6099 -4.2278 0.9278 13254TIP3 OH296335 6.073 7.640 11.640 -0.6026 0.5590 -0.3165 13254TIP3 H196336 6.118 7.558 11.662 -1.6750 0.4155 1.5067 13254TIP3 H296337 6.136 7.709 11.664 -1.7633 0.4457 3.9862 13255TIP3 OH296338 3.220 1.142 11.089 0.5510 -0.1913 0.3746 13255TIP3 H196339 3.292 1.204 11.078 -0.0237 0.4585 0.2278 13255TIP3 H296340 3.141 1.192 11.068 0.2004 -1.4425 -1.5364 13256TIP3 OH296341 9.492 6.373 10.824 0.4554 0.1262 0.0250 13256TIP3 H196342 9.477 6.453 10.775 4.7061 0.0603 -1.8199 13256TIP3 H296343 9.517 6.402 10.911 -0.6961 0.5847 0.2212 13257TIP3 OH296344 8.538 2.715 11.932 -0.3668 -0.1068 0.1504 13257TIP3 H196345 8.577 2.631 11.957 -0.5775 -0.0918 0.5323 13257TIP3 H296346 8.601 2.780 11.963 -0.5520 -0.0951 0.5125 13258TIP3 OH296347 1.237 10.482 12.653 -0.4255 0.2897 0.0141 13258TIP3 H196348 1.193 10.430 12.585 -0.4130 -0.6239 0.6757 13258TIP3 H296349 1.166 10.530 12.695 -0.1586 2.8956 -2.2632 13259TIP3 OH296350 7.716 4.913 3.296 -0.0699 -0.1295 -0.3276 13259TIP3 H196351 7.755 4.830 3.269 -2.1882 -0.4310 -2.9803 13259TIP3 H296352 7.790 4.966 3.324 1.7263 -1.9561 -1.2864 13260TIP3 OH296353 11.606 5.952 12.313 0.5153 0.1638 0.1090 13260TIP3 H196354 11.528 5.911 12.350 -0.8909 0.5310 -2.2802 13260TIP3 H296355 11.679 5.906 12.356 -0.9963 -1.5866 0.9510 13261TIP3 OH296356 4.177 10.020 10.146 -0.2480 -0.0737 -0.0423 13261TIP3 H196357 4.186 9.932 10.183 0.6670 0.2400 0.5133 13261TIP3 H296358 4.142 10.073 10.218 0.0070 0.1955 -0.1160 13262TIP3 OH296359 6.821 9.381 10.404 0.0785 -0.6445 -0.1397 13262TIP3 H196360 6.770 9.301 10.414 1.1344 -1.3034 0.1429 13262TIP3 H296361 6.759 9.452 10.423 -0.6603 -1.4252 0.4196 13263TIP3 OH296362 9.000 10.848 11.088 -0.1190 -0.2366 -0.6246 13263TIP3 H196363 9.075 10.882 11.040 0.1579 0.6301 0.3848 13263TIP3 H296364 8.971 10.772 11.037 2.0220 -1.1785 -0.5264 13264TIP3 OH296365 1.084 3.937 0.701 -0.7602 0.7659 0.0180 13264TIP3 H196366 1.038 4.018 0.680 2.2413 2.6903 0.2886 13264TIP3 H296367 1.086 3.934 0.796 -0.7680 0.4068 0.0085 13265TIP3 OH296368 8.487 10.565 3.561 -0.3789 -0.3121 0.1052 13265TIP3 H196369 8.462 10.649 3.525 0.1227 -1.4600 -3.2377 13265TIP3 H296370 8.433 10.555 3.640 -2.8443 1.6972 -1.2050 13266TIP3 OH296371 3.652 4.815 3.781 -0.4184 0.4266 -0.4846 13266TIP3 H196372 3.608 4.896 3.805 -0.4750 0.2971 -0.1411 13266TIP3 H296373 3.686 4.781 3.864 -1.1700 -0.3539 -0.4792 13267TIP3 OH296374 1.473 1.432 13.371 -0.1822 0.4117 -0.0016 13267TIP3 H196375 1.472 1.480 13.453 -0.7083 0.4977 -0.0562 13267TIP3 H296376 1.507 1.494 13.307 -3.2125 1.6260 -0.6087 13268TIP3 OH296377 8.763 6.048 12.774 -0.2717 -0.2876 0.3195 13268TIP3 H196378 8.713 5.975 12.810 -1.2695 0.7606 1.1387 13268TIP3 H296379 8.835 6.007 12.727 -0.8119 -1.7912 0.7508 13269TIP3 OH296380 9.336 3.521 12.860 0.2771 0.5478 0.3279 13269TIP3 H196381 9.268 3.523 12.927 -0.9962 0.5410 -0.9084 13269TIP3 H296382 9.415 3.549 12.905 -0.4251 0.0686 1.9415 13270TIP3 OH296383 6.791 7.466 2.903 -0.4116 0.3485 0.1650 13270TIP3 H196384 6.829 7.535 2.957 -1.4476 0.1486 1.1907 13270TIP3 H296385 6.745 7.512 2.833 1.4608 0.5960 -0.9673 13271TIP3 OH296386 2.119 2.939 12.404 -0.7261 -0.2777 0.8123 13271TIP3 H196387 2.087 2.879 12.471 -0.5977 0.5578 1.6377 13271TIP3 H296388 2.188 2.890 12.360 1.0202 0.0385 3.0165 13272TIP3 OH296389 9.065 3.977 8.693 -0.2576 -0.1391 -0.0290 13272TIP3 H196390 8.990 3.964 8.635 1.1948 0.6732 -2.1949 13272TIP3 H296391 9.127 3.909 8.668 -0.6731 -1.6628 2.6474 13273TIP3 OH296392 4.901 3.451 0.843 -0.3670 0.3306 0.2973 13273TIP3 H196393 4.860 3.418 0.923 1.8125 0.4844 1.5292 13273TIP3 H296394 4.995 3.447 0.859 0.1687 0.3423 -2.2839 13274TIP3 OH296395 8.444 0.921 10.388 -0.0449 0.2110 0.0602 13274TIP3 H196396 8.359 0.878 10.379 -0.5855 1.0471 0.9269 13274TIP3 H296397 8.447 0.949 10.480 1.5599 -0.5853 0.2931 13275TIP3 OH296398 5.520 8.082 3.113 -0.0956 0.4877 0.1103 13275TIP3 H196399 5.578 8.007 3.127 -1.4216 -0.7329 -0.7245 13275TIP3 H296400 5.569 8.137 3.052 0.7166 0.1090 0.3966 13276TIP3 OH296401 7.440 11.350 11.199 -0.1133 -0.1041 -0.2860 13276TIP3 H196402 7.471 11.260 11.185 -0.0931 -0.3710 1.3106 13276TIP3 H296403 7.379 11.343 11.273 -0.7020 1.0817 -0.6403 13277TIP3 OH296404 8.866 3.328 10.723 -0.2934 -0.0425 0.0206 13277TIP3 H196405 8.774 3.352 10.729 -0.2175 -0.0486 2.0357 13277TIP3 H296406 8.877 3.260 10.790 1.5235 1.2233 1.0959 13278TIP3 OH296407 6.921 7.263 9.905 0.0129 0.3194 0.0643 13278TIP3 H196408 6.919 7.196 9.836 -0.6765 1.2672 -0.8754 13278TIP3 H296409 6.841 7.248 9.955 -0.0628 0.3490 -0.0478 13279TIP3 OH296410 7.422 11.476 1.699 0.6760 -0.7909 0.0623 13279TIP3 H196411 7.375 11.529 1.763 1.3620 -0.1467 0.0461 13279TIP3 H296412 7.504 11.452 1.744 0.3914 -1.8211 0.0611 13280TIP3 OH296413 10.289 9.948 8.277 0.4720 -0.5790 -0.6169 13280TIP3 H196414 10.352 9.884 8.310 -0.1417 -1.1184 -0.4811 13280TIP3 H296415 10.204 9.914 8.305 0.2563 1.5097 1.5594 13281TIP3 OH296416 4.624 9.719 10.190 0.1153 -0.1344 -0.3471 13281TIP3 H196417 4.551 9.665 10.159 -2.3308 1.8257 1.6213 13281TIP3 H296418 4.701 9.662 10.179 -1.9549 -3.1770 -0.4575 13282TIP3 OH296419 4.934 6.937 10.382 0.1424 -0.2708 -0.1478 13282TIP3 H196420 4.862 6.994 10.354 0.0752 -0.4933 -0.4342 13282TIP3 H296421 4.892 6.852 10.398 0.4350 -0.5885 -0.9638 13283TIP3 OH296422 5.931 6.712 9.320 0.2409 0.0315 -0.0673 13283TIP3 H196423 5.965 6.664 9.245 -1.2141 -1.4011 0.1301 13283TIP3 H296424 6.005 6.717 9.381 0.2314 -2.9413 0.3482 13284TIP3 OH296425 6.400 10.228 8.386 -0.1008 -0.1325 0.1133 13284TIP3 H196426 6.346 10.172 8.331 -2.2332 1.8388 0.0573 13284TIP3 H296427 6.398 10.313 8.343 1.5442 0.4860 1.1472 13285TIP3 OH296428 8.205 3.459 8.606 -0.2216 0.4968 0.7160 13285TIP3 H196429 8.119 3.422 8.628 -0.1755 0.0642 0.1697 13285TIP3 H296430 8.265 3.385 8.613 -0.0532 0.5699 0.1001 13286TIP3 OH296431 7.584 10.559 9.903 -0.5306 0.1675 0.3736 13286TIP3 H196432 7.524 10.537 9.975 1.4750 -3.2263 1.2597 13286TIP3 H296433 7.536 10.536 9.824 -1.0406 -0.8132 0.9499 13287TIP3 OH296434 4.068 2.959 13.303 -0.2913 0.5062 0.6604 13287TIP3 H196435 4.039 2.962 13.212 1.0041 -1.6128 0.0830 13287TIP3 H296436 3.988 2.961 13.355 -1.1841 -0.3958 -0.6367 13288TIP3 OH296437 6.855 9.522 10.687 -0.0357 -0.5329 -0.2146 13288TIP3 H196438 6.821 9.558 10.605 2.2571 0.6693 -0.7006 13288TIP3 H296439 6.927 9.580 10.711 0.4755 -1.8806 1.7359 13289TIP3 OH296440 3.777 2.908 1.304 -0.5689 0.5162 -0.0372 13289TIP3 H196441 3.865 2.915 1.266 -0.6987 -1.4417 -0.8190 13289TIP3 H296442 3.721 2.883 1.230 -1.4611 0.0039 0.7856 13290TIP3 OH296443 10.444 3.821 2.333 0.3397 0.6713 0.4220 13290TIP3 H196444 10.423 3.895 2.276 -2.3167 -0.7649 -0.5878 13290TIP3 H296445 10.454 3.746 2.274 1.2420 -0.1600 1.5665 13291TIP3 OH296446 2.389 10.441 13.131 -0.5489 0.4527 0.2295 13291TIP3 H196447 2.451 10.486 13.189 -0.3899 0.5213 0.0072 13291TIP3 H296448 2.409 10.348 13.141 1.2600 0.5541 -1.6659 13292TIP3 OH296449 4.409 7.674 10.582 0.5588 -0.2236 0.0819 13292TIP3 H196450 4.437 7.765 10.592 0.3623 -0.3107 1.7380 13292TIP3 H296451 4.330 7.668 10.635 2.0824 -2.0012 2.3563 13293TIP3 OH296452 5.960 0.231 11.667 -0.3398 -0.5918 -0.2543 13293TIP3 H196453 5.880 0.179 11.682 -1.2561 1.1511 1.3955 13293TIP3 H296454 5.969 0.283 11.747 1.8673 0.0568 -0.8745 13294TIP3 OH296455 3.228 7.543 13.403 -0.3829 0.3417 0.0474 13294TIP3 H196456 3.212 7.525 13.311 -1.3915 1.9317 -0.1326 13294TIP3 H296457 3.314 7.585 13.404 -0.0711 -0.2862 -0.0762 13295TIP3 OH296458 10.697 10.589 11.051 0.3863 -0.2945 -0.3784 13295TIP3 H196459 10.711 10.514 11.110 -0.7267 -1.6593 -1.7557 13295TIP3 H296460 10.670 10.549 10.969 -2.9288 1.7139 -0.4190 13296TIP3 OH296461 4.670 1.784 8.363 -0.1587 0.2150 -1.0101 13296TIP3 H196462 4.693 1.691 8.359 3.0332 0.5713 2.8473 13296TIP3 H296463 4.611 1.791 8.439 0.9483 1.4356 -0.2142 13297TIP3 OH296464 6.441 9.016 11.981 0.2066 -0.1565 -0.8828 13297TIP3 H196465 6.461 8.937 12.032 -1.7687 -1.3569 -1.8463 13297TIP3 H296466 6.466 9.089 12.038 0.7643 -1.4646 0.6131 13298TIP3 OH296467 5.603 6.408 5.035 0.2547 -0.2999 0.6619 13298TIP3 H196468 5.512 6.385 5.059 -0.3986 1.3741 -0.0829 13298TIP3 H296469 5.646 6.424 5.119 -1.0396 1.9723 0.9791 13299TIP3 OH296470 6.986 9.007 11.212 -0.2824 -0.2126 -0.0867 13299TIP3 H196471 7.001 8.953 11.135 -0.2281 -0.1958 -0.0877 13299TIP3 H296472 6.910 8.967 11.255 -0.1402 -0.3886 0.0010 13300TIP3 OH296473 8.127 5.542 9.092 -0.2911 0.5706 -0.2799 13300TIP3 H196474 8.124 5.617 9.152 -1.8366 0.0367 0.3523 13300TIP3 H296475 8.061 5.562 9.026 0.0273 0.2440 -0.6928 13301TIP3 OH296476 8.703 5.837 8.161 -0.1060 0.5900 -0.4849 13301TIP3 H196477 8.782 5.886 8.136 1.3438 -2.2450 -1.8577 13301TIP3 H296478 8.734 5.771 8.222 -1.9408 1.0192 0.9910 13302TIP3 OH296479 8.113 3.440 13.431 -0.1307 0.0502 -0.5782 13302TIP3 H196480 8.111 3.480 13.518 -2.1681 -3.0577 0.9566 13302TIP3 H296481 8.038 3.479 13.386 1.2492 2.0791 -1.2412 13303TIP3 OH296482 9.457 8.720 3.827 -0.2029 1.1830 0.5730 13303TIP3 H196483 9.534 8.728 3.770 -1.1383 1.3262 -0.7103 13303TIP3 H296484 9.485 8.662 3.897 0.8429 0.6101 -0.2942 13304TIP3 OH296485 1.225 5.983 10.565 -0.1866 -0.1034 0.2392 13304TIP3 H196486 1.206 5.968 10.658 1.0597 -0.0631 0.5155 13304TIP3 H296487 1.274 6.065 10.564 -1.5424 0.7438 -0.6352 13305TIP3 OH296488 11.553 6.408 11.552 0.2677 0.1810 0.2533 13305TIP3 H196489 11.458 6.406 11.549 0.2519 -0.1267 0.7671 13305TIP3 H296490 11.579 6.316 11.547 0.6601 0.3826 -2.6782 13306TIP3 OH296491 2.304 2.166 11.124 0.6141 0.1080 0.3742 13306TIP3 H196492 2.381 2.174 11.067 0.6233 -0.0372 0.3665 13306TIP3 H296493 2.262 2.252 11.118 0.5299 0.0445 0.0248 13307TIP3 OH296494 0.967 6.707 1.488 0.1274 -0.4821 -0.3821 13307TIP3 H196495 0.977 6.615 1.515 0.3583 -0.1379 0.7461 13307TIP3 H296496 0.875 6.727 1.505 0.3206 -0.2051 0.3784 13308TIP3 OH296497 0.590 2.741 2.634 -0.0761 -0.2153 0.1279 13308TIP3 H196498 0.636 2.821 2.659 -0.9479 -0.2765 2.0778 13308TIP3 H296499 0.657 2.673 2.635 0.8558 0.5364 -2.3542 13309TIP3 OH296500 2.934 9.338 9.559 0.0459 -0.2782 0.0540 13309TIP3 H196501 2.841 9.326 9.576 -0.1989 -0.4453 -1.3085 13309TIP3 H296502 2.941 9.429 9.529 0.3668 -0.1775 0.4261 13310TIP3 OH296503 11.373 1.367 9.757 -0.3576 0.3420 -0.5120 13310TIP3 H196504 11.444 1.431 9.750 0.6739 -0.7933 -0.6291 13310TIP3 H296505 11.414 1.289 9.794 -1.5266 -0.3786 -0.6817 13311TIP3 OH296506 8.890 7.084 8.645 -0.0479 -0.2960 0.6152 13311TIP3 H196507 8.882 7.179 8.651 -0.5653 -0.3526 0.8995 13311TIP3 H296508 8.829 7.059 8.575 0.4683 -0.3706 0.1884 13312TIP3 OH296509 6.527 3.141 11.199 0.4119 0.2473 0.7358 13312TIP3 H196510 6.618 3.122 11.224 1.3014 -0.9169 -2.8393 13312TIP3 H296511 6.507 3.077 11.130 -1.8907 2.7227 -1.0766 13313TIP3 OH296512 7.639 0.279 9.656 0.0656 0.0415 -0.1808 13313TIP3 H196513 7.694 0.336 9.710 0.8899 0.2153 -1.1664 13313TIP3 H296514 7.689 0.199 9.646 -1.5926 -1.3922 2.1732 13314TIP3 OH296515 4.544 7.282 9.904 0.3095 0.6571 0.4820 13314TIP3 H196516 4.518 7.266 9.814 0.1943 -3.9850 1.0746 13314TIP3 H296517 4.565 7.375 9.908 -1.5254 1.4376 -3.7768 13315TIP3 OH296518 3.803 6.329 13.374 0.1310 -0.4538 0.1048 13315TIP3 H196519 3.895 6.322 13.348 -0.0587 -0.5053 -0.5699 13315TIP3 H296520 3.757 6.271 13.313 -0.4856 0.4592 -0.3178 13316TIP3 OH296521 6.214 9.938 9.610 -0.1246 0.8971 1.0376 13316TIP3 H196522 6.220 9.846 9.637 1.1879 0.6763 0.0703 13316TIP3 H296523 6.120 9.954 9.599 -0.4113 -0.1259 1.8470 13317TIP3 OH296524 6.467 7.717 2.746 -0.4951 -0.2976 -0.0917 13317TIP3 H196525 6.530 7.785 2.720 -0.0205 -1.1192 -1.2039 13317TIP3 H296526 6.513 7.634 2.729 -2.2161 -0.9569 -1.9762 13318TIP3 OH296527 8.836 6.558 2.770 -0.5102 0.0759 -0.0885 13318TIP3 H196528 8.828 6.632 2.710 0.7552 1.1578 1.0049 13318TIP3 H296529 8.882 6.491 2.719 -0.0547 0.7178 -0.5515 13319TIP3 OH296530 2.214 10.599 13.463 -0.3773 0.5077 0.3180 13319TIP3 H196531 2.144 10.631 13.407 -1.4896 -1.2868 0.6109 13319TIP3 H296532 2.176 10.596 13.551 -0.1428 -0.9542 0.4025 13320TIP3 OH296533 5.020 4.584 4.165 0.2111 -0.0331 -0.2410 13320TIP3 H196534 5.081 4.658 4.175 -1.3622 1.3314 -0.2447 13320TIP3 H296535 4.982 4.596 4.078 -1.3274 0.1962 0.4266 13321TIP3 OH296536 10.832 11.566 1.181 -0.2888 -0.0614 -0.0392 13321TIP3 H196537 10.834 11.625 1.105 -0.0318 0.0868 0.0831 13321TIP3 H296538 10.794 11.485 1.147 0.8833 -0.3957 -0.6135 13322TIP3 OH296539 1.530 7.181 1.151 0.4697 0.4876 0.0857 13322TIP3 H196540 1.590 7.225 1.212 1.2646 0.8527 -0.9283 13322TIP3 H296541 1.443 7.212 1.176 0.8127 0.8925 0.8092 13323TIP3 OH296542 9.784 5.116 10.341 0.2096 0.1695 0.0244 13323TIP3 H196543 9.869 5.155 10.363 1.3831 -3.0665 2.0254 13323TIP3 H296544 9.765 5.059 10.416 -2.7963 -0.7185 -1.2890 13324TIP3 OH296545 9.641 6.335 2.212 -0.2360 0.0737 -0.3759 13324TIP3 H196546 9.731 6.367 2.205 -0.1244 -0.1032 0.1834 13324TIP3 H296547 9.650 6.242 2.235 -0.5555 0.1733 0.1851 13325TIP3 OH296548 2.101 -0.014 4.088 -0.5873 -0.2408 -0.1687 13325TIP3 H196549 2.047 0.055 4.050 -0.6355 0.1623 0.6128 13325TIP3 H296550 2.113 0.012 4.179 0.0114 -0.8905 -0.0525 13326TIP3 OH296551 4.849 8.092 0.177 0.2449 -0.3400 0.0988 13326TIP3 H196552 4.902 8.110 0.099 0.0848 -1.1683 -0.2137 13326TIP3 H296553 4.853 7.997 0.187 1.1703 -0.1720 1.7499 13327TIP3 OH296554 8.161 7.271 8.300 0.1762 -0.0453 -0.3716 13327TIP3 H196555 8.147 7.279 8.394 1.3018 -0.6423 -0.1344 13327TIP3 H296556 8.185 7.359 8.271 2.7083 -0.3672 0.4592 13328TIP3 OH296557 11.548 4.242 12.221 0.5872 0.3953 -1.1246 13328TIP3 H196558 11.503 4.321 12.252 -1.1562 -0.7656 -0.5001 13328TIP3 H296559 11.620 4.230 12.283 -0.0740 0.6496 -0.2890 13329TIP3 OH296560 5.958 6.987 9.308 0.4914 0.0736 -0.1858 13329TIP3 H196561 5.920 6.900 9.312 -0.7214 0.6002 0.4049 13329TIP3 H296562 5.890 7.041 9.267 1.8005 0.4665 -1.9607 13330TIP3 OH296563 2.119 7.408 0.142 -0.1527 -0.4722 -0.1870 13330TIP3 H196564 2.077 7.415 0.228 -1.5470 -0.1634 -0.8641 13330TIP3 H296565 2.048 7.386 0.083 0.2787 1.9416 -1.7131 13331TIP3 OH296566 2.997 1.116 10.021 -0.6460 0.0898 -0.3711 13331TIP3 H196567 3.081 1.111 10.066 -1.3654 -0.2586 0.9969 13331TIP3 H296568 3.009 1.065 9.941 1.2050 2.1952 -1.5375 13332TIP3 OH296569 8.869 7.474 12.705 0.1505 0.3892 -0.4024 13332TIP3 H196570 8.910 7.448 12.788 -1.4234 -1.0009 -0.0115 13332TIP3 H296571 8.883 7.399 12.647 -0.3275 0.6123 -0.8095 13333TIP3 OH296572 3.523 4.689 1.599 -0.0474 0.6111 -0.7226 13333TIP3 H196573 3.606 4.642 1.598 -0.8245 -0.8047 -2.0073 13333TIP3 H296574 3.548 4.781 1.587 1.2910 0.1337 -1.8639 13334TIP3 OH296575 2.032 10.660 12.226 -0.4265 -0.0354 -0.2345 13334TIP3 H196576 2.088 10.583 12.220 -0.9616 -0.3861 -0.8526 13334TIP3 H296577 2.081 10.729 12.182 0.3449 0.1626 0.8977 13335TIP3 OH296578 3.027 1.680 1.564 0.1738 -0.0707 0.1703 13335TIP3 H196579 3.064 1.598 1.530 0.6953 -0.0538 0.6801 13335TIP3 H296580 2.932 1.668 1.559 0.2467 -0.7282 0.2940 13336TIP3 OH296581 5.082 9.904 10.623 0.0837 -0.1147 -0.1768 13336TIP3 H196582 5.073 9.999 10.636 0.5645 -0.0529 -0.2765 13336TIP3 H296583 4.992 9.874 10.607 -0.3008 0.0544 1.5209 13337TIP3 OH296584 10.331 7.823 9.592 0.5412 -0.1687 0.5067 13337TIP3 H196585 10.374 7.760 9.650 0.7101 -1.9403 -1.4133 13337TIP3 H296586 10.373 7.907 9.612 3.4328 -1.4189 0.2060 13338TIP3 OH296587 9.775 11.174 9.010 -0.1389 -0.1259 0.3718 13338TIP3 H196588 9.845 11.151 9.070 -1.3854 0.6735 2.2104 13338TIP3 H296589 9.695 11.140 9.051 -0.8959 -0.8996 -1.5849 13339TIP3 OH296590 0.620 9.759 4.129 0.4839 -0.7337 0.3180 13339TIP3 H196591 0.685 9.827 4.110 -0.5977 0.6467 1.3683 13339TIP3 H296592 0.568 9.794 4.201 -0.3199 -2.5667 0.6967 13340TIP3 OH296593 9.653 5.477 12.163 -0.1017 -0.3458 0.5098 13340TIP3 H196594 9.633 5.567 12.189 2.0231 0.3151 0.0792 13340TIP3 H296595 9.676 5.484 12.070 -0.2337 -1.4070 0.3851 13341TIP3 OH296596 3.891 2.409 4.602 -0.0010 0.1002 0.0547 13341TIP3 H196597 3.959 2.358 4.558 0.8074 0.8957 0.3507 13341TIP3 H296598 3.917 2.500 4.589 -1.6105 0.4806 -0.7621 13342TIP3 OH296599 8.486 4.949 12.467 0.8919 0.3147 -0.2901 13342TIP3 H196600 8.462 4.862 12.435 1.1158 0.3234 -0.4787 13342TIP3 H296601 8.442 5.010 12.407 0.4087 0.3361 0.0775 13343TIP3 OH296602 10.195 1.091 9.441 0.2956 -0.0761 0.2646 13343TIP3 H196603 10.149 1.020 9.397 0.9097 -0.2982 -0.0378 13343TIP3 H296604 10.207 1.158 9.373 2.8732 -1.1721 -0.4825 13344TIP3 OH296605 0.727 5.750 12.201 -0.0328 0.0909 0.0712 13344TIP3 H196606 0.761 5.677 12.150 0.5328 1.5574 -1.7566 13344TIP3 H296607 0.716 5.821 12.138 -1.0983 1.4326 1.6658 13345TIP3 OH296608 0.422 8.518 10.516 0.0842 0.0857 -0.3396 13345TIP3 H196609 0.329 8.535 10.531 0.1846 1.1410 -0.7839 13345TIP3 H296610 0.424 8.439 10.462 -0.8652 2.2431 -3.9349 13346TIP3 OH296611 3.807 5.638 4.464 0.4596 -0.1277 0.0050 13346TIP3 H196612 3.763 5.720 4.484 -0.4514 -0.2726 -1.2987 13346TIP3 H296613 3.899 5.663 4.451 0.3874 0.5095 0.6607 13347TIP3 OH296614 7.558 4.080 8.770 -0.4466 -0.2298 0.0537 13347TIP3 H196615 7.583 4.139 8.841 1.3086 0.0589 -0.7533 13347TIP3 H296616 7.544 3.995 8.812 -1.3219 0.3621 0.9874 13348TIP3 OH296617 9.564 5.570 9.891 -0.1163 0.1741 0.3729 13348TIP3 H196618 9.547 5.662 9.914 1.1920 0.4568 0.3067 13348TIP3 H296619 9.495 5.521 9.935 -0.4770 1.1450 0.9219 13349TIP3 OH296620 9.543 7.359 10.215 0.4710 0.2354 -0.0527 13349TIP3 H196621 9.596 7.316 10.149 0.7933 -0.7109 0.8115 13349TIP3 H296622 9.507 7.288 10.268 -0.8073 0.9063 0.0370 13350TIP3 OH296623 9.985 3.017 3.105 -0.0582 -0.0398 -0.4484 13350TIP3 H196624 9.987 3.099 3.154 -0.0233 0.3422 -1.0784 13350TIP3 H296625 10.056 3.025 3.041 -1.5273 0.4480 -2.0998 13351TIP3 OH296626 4.170 6.859 9.947 -0.2861 -0.4969 0.5982 13351TIP3 H196627 4.184 6.885 10.038 -1.3564 0.0427 0.6274 13351TIP3 H296628 4.155 6.941 9.901 0.8412 -0.7211 -0.1870 13352TIP3 OH296629 6.477 9.230 11.079 -0.2472 0.3055 -0.4712 13352TIP3 H196630 6.534 9.190 11.013 1.6904 1.9861 0.0903 13352TIP3 H296631 6.460 9.318 11.045 -1.7838 0.1507 -0.1660 13353TIP3 OH296632 9.110 0.921 0.267 -0.3738 -0.5192 -0.8071 13353TIP3 H196633 9.036 0.927 0.207 0.5416 -0.5250 -1.9668 13353TIP3 H296634 9.186 0.902 0.211 0.6947 0.4959 0.2300 13354TIP3 OH296635 8.118 5.802 9.364 -0.2060 -0.3009 0.0476 13354TIP3 H196636 8.166 5.818 9.284 -0.1296 -1.9021 -0.2604 13354TIP3 H296637 8.027 5.824 9.343 -0.1530 -0.5289 -0.4144 13355TIP3 OH296638 10.404 3.590 10.666 -0.1027 0.2331 -0.0886 13355TIP3 H196639 10.376 3.517 10.611 -2.2142 0.9374 -0.0650 13355TIP3 H296640 10.498 3.595 10.655 -0.3702 0.1293 -3.4187 13356TIP3 OH296641 10.188 6.344 12.749 -0.6785 -0.3826 -0.3456 13356TIP3 H196642 10.273 6.316 12.714 -0.9998 -1.2626 -0.4329 13356TIP3 H296643 10.193 6.323 12.842 0.5753 2.8910 0.4831 13357TIP3 OH296644 2.563 8.274 9.891 -0.4657 -0.2240 0.2266 13357TIP3 H196645 2.554 8.220 9.812 0.4478 0.5114 -0.4014 13357TIP3 H296646 2.532 8.361 9.864 0.2317 0.1342 0.5650 13358TIP3 OH296647 5.330 9.035 10.701 0.1203 0.5245 0.5813 13358TIP3 H196648 5.329 9.043 10.796 -1.1170 -0.0513 0.6375 13358TIP3 H296649 5.318 8.941 10.684 1.4465 0.4575 -0.1443 13359TIP3 OH296650 7.934 3.696 9.217 0.3346 0.9333 0.2710 13359TIP3 H196651 7.973 3.761 9.276 -1.7550 -0.0181 2.9159 13359TIP3 H296652 7.864 3.744 9.172 0.2720 1.0843 0.5227 13360TIP3 OH296653 7.468 7.206 9.469 0.1323 0.5118 1.0861 13360TIP3 H196654 7.420 7.158 9.536 -1.0645 -0.1848 -0.2338 13360TIP3 H296655 7.409 7.276 9.442 0.2297 0.2468 0.1441 13361TIP3 OH296656 7.259 9.084 8.710 -0.6428 0.4179 -0.0611 13361TIP3 H196657 7.350 9.066 8.689 -0.2141 2.4765 -0.1629 13361TIP3 H296658 7.263 9.144 8.785 -1.9472 -0.2837 0.6093 13362TIP3 OH296659 3.294 6.957 10.481 -0.2612 -0.2155 -0.3332 13362TIP3 H196660 3.257 6.888 10.535 -0.4989 -0.9659 -1.4184 13362TIP3 H296661 3.389 6.950 10.494 -0.3715 0.8335 1.3991 13363TIP3 OH296662 1.597 4.047 4.332 -0.2878 -0.2353 -0.0015 13363TIP3 H196663 1.658 4.073 4.401 -1.4781 -1.0542 1.4215 13363TIP3 H296664 1.559 4.129 4.302 2.1226 0.3966 -1.5893 13364TIP3 OH296665 8.523 1.548 1.637 -0.1983 -0.2343 0.0397 13364TIP3 H196666 8.541 1.485 1.568 1.9696 -0.4035 0.6687 13364TIP3 H296667 8.547 1.502 1.718 0.2683 0.9580 0.6085 13365TIP3 OH296668 9.558 0.884 12.126 -0.4954 0.2430 0.0547 13365TIP3 H196669 9.600 0.798 12.119 1.9232 1.3125 0.2119 13365TIP3 H296670 9.631 0.945 12.142 -2.1968 2.2313 0.7374 13366TIP3 OH296671 8.130 1.929 0.815 0.4099 -0.6170 -0.0505 13366TIP3 H196672 8.049 1.936 0.865 0.7989 1.7453 0.3889 13366TIP3 H296673 8.114 1.860 0.752 -2.4745 0.6862 -0.8987 13367TIP3 OH296674 6.752 8.005 9.475 -0.5454 -0.2907 -0.4341 13367TIP3 H196675 6.796 7.971 9.552 -0.6939 0.2326 -0.1128 13367TIP3 H296676 6.677 7.948 9.462 -2.3484 1.4441 1.6911 13368TIP3 OH296677 3.189 7.088 12.150 -0.1083 0.1751 -0.6723 13368TIP3 H196678 3.114 7.084 12.209 0.3849 1.0878 0.0445 13368TIP3 H296679 3.239 7.008 12.169 0.9052 1.2175 1.3738 13369TIP3 OH296680 7.615 9.494 9.168 1.1019 0.0893 -0.6334 13369TIP3 H196681 7.581 9.404 9.168 0.0802 0.4551 -0.8277 13369TIP3 H296682 7.627 9.516 9.260 3.1272 -0.8643 -0.6267 13370TIP3 OH296683 11.235 1.504 12.305 -0.8345 -0.1421 -0.3258 13370TIP3 H196684 11.253 1.425 12.357 0.4168 0.3123 -0.0477 13370TIP3 H296685 11.257 1.479 12.215 0.5536 0.1752 -0.0962 13371TIP3 OH296686 9.279 2.420 12.035 0.1927 0.3190 -0.2713 13371TIP3 H196687 9.339 2.478 11.989 0.8151 0.6793 0.9382 13371TIP3 H296688 9.191 2.451 12.012 0.4985 0.7727 -0.8231 13372TIP3 OH296689 4.016 7.887 8.333 0.3164 0.3379 0.8669 13372TIP3 H196690 3.949 7.851 8.276 1.5133 0.0694 -0.4323 13372TIP3 H296691 4.013 7.832 8.412 -0.3938 -0.2149 0.4630 13373TIP3 OH296692 2.016 1.159 11.503 -0.1656 -0.2897 0.2709 13373TIP3 H196693 2.017 1.222 11.574 0.9250 -0.7017 0.6377 13373TIP3 H296694 2.098 1.173 11.456 -1.1150 0.3650 -1.2798 13374TIP3 OH296695 9.405 3.604 13.521 0.3805 0.4642 0.2420 13374TIP3 H196696 9.321 3.557 13.529 -0.4655 2.0115 0.9054 13374TIP3 H296697 9.449 3.588 13.604 0.3419 0.3979 0.2493 13375TIP3 OH296698 8.115 0.677 11.416 -0.0734 0.1598 0.0642 13375TIP3 H196699 8.187 0.672 11.353 -1.3876 -0.1991 -1.4817 13375TIP3 H296700 8.113 0.768 11.443 0.7226 0.2563 -0.1779 13376TIP3 OH296701 3.860 5.777 12.183 0.4491 0.6293 -0.0240 13376TIP3 H196702 3.812 5.814 12.108 -0.5945 -0.5738 0.0197 13376TIP3 H296703 3.803 5.707 12.216 1.2803 0.5803 1.3803 13377TIP3 OH296704 10.625 9.283 3.934 0.0120 -0.2456 -0.4562 13377TIP3 H196705 10.608 9.213 3.997 0.5357 -0.3356 -0.4147 13377TIP3 H296706 10.662 9.239 3.858 0.0994 -0.0410 -0.5315 13378TIP3 OH296707 8.629 1.506 12.260 0.1741 0.0733 0.1197 13378TIP3 H196708 8.568 1.547 12.199 0.0175 -1.8932 -1.1268 13378TIP3 H296709 8.600 1.415 12.266 1.1750 -0.1814 1.8892 13379TIP3 OH296710 6.447 9.744 10.111 -0.2866 0.4116 0.3154 13379TIP3 H196711 6.526 9.727 10.162 -0.4669 -0.9251 0.1933 13379TIP3 H296712 6.474 9.807 10.045 0.7862 -0.2771 0.0670 13380TIP3 OH296713 8.555 6.674 9.745 -0.0893 -0.2908 0.1647 13380TIP3 H196714 8.568 6.769 9.744 -0.6243 -0.2025 -1.3930 13380TIP3 H296715 8.632 6.640 9.789 -0.2287 0.9036 1.3953 13381TIP3 OH296716 6.093 11.578 3.130 0.5942 -0.1976 0.1835 13381TIP3 H196717 6.128 11.601 3.217 1.9370 -0.2776 -0.3072 13381TIP3 H296718 6.071 11.485 3.137 0.6415 -0.1894 0.4532 13382TIP3 OH296719 1.693 6.985 3.055 -0.1179 -0.2487 -0.2040 13382TIP3 H196720 1.657 7.069 3.027 0.4875 -0.7276 -2.6202 13382TIP3 H296721 1.737 7.005 3.137 2.1270 2.4055 -1.8677 13383TIP3 OH296722 9.570 7.438 10.517 -0.0156 0.6795 0.3907 13383TIP3 H196723 9.482 7.425 10.481 0.0930 -1.4859 0.7650 13383TIP3 H296724 9.610 7.503 10.460 -0.8769 -0.4611 -1.6049 13384TIP3 OH296725 2.832 4.493 4.080 -0.1324 0.1459 -0.8331 13384TIP3 H196726 2.777 4.571 4.080 -0.7189 -0.1793 1.4441 13384TIP3 H296727 2.920 4.525 4.061 -0.3903 1.3688 -0.0777 13385TIP3 OH296728 4.404 1.823 1.415 0.1621 0.2527 -0.5978 13385TIP3 H196729 4.376 1.781 1.334 -0.2787 -1.7823 0.5333 13385TIP3 H296730 4.494 1.851 1.397 -1.2317 3.7537 -3.1278 13386TIP3 OH296731 10.242 2.971 9.484 -0.0696 -0.1946 -0.5394 13386TIP3 H196732 10.235 3.061 9.452 0.4860 -0.2511 -0.8210 13386TIP3 H296733 10.151 2.943 9.497 -0.2471 0.3863 -0.4991 13387TIP3 OH296734 11.278 6.374 10.406 -0.2161 0.5169 0.1725 13387TIP3 H196735 11.214 6.380 10.335 -1.3797 1.1094 1.2318 13387TIP3 H296736 11.349 6.432 10.378 -0.2684 0.0893 -0.8850 13388TIP3 OH296737 6.032 6.093 3.744 0.4093 0.1920 0.3131 13388TIP3 H196738 5.956 6.124 3.694 -0.6574 1.7604 2.6922 13388TIP3 H296739 6.064 6.018 3.695 -1.7761 0.3876 -1.5969 13389TIP3 OH296740 8.043 8.358 9.945 0.2582 0.1532 -0.1323 13389TIP3 H196741 8.027 8.369 9.851 -2.8783 1.6202 0.4471 13389TIP3 H296742 8.103 8.429 9.968 0.1144 0.5070 -0.8294 13390TIP3 OH296743 7.537 6.961 12.289 -0.8305 0.1608 -0.2686 13390TIP3 H196744 7.465 6.907 12.257 -0.8810 0.4291 -0.6099 13390TIP3 H296745 7.597 6.966 12.215 0.2229 -1.2193 0.4334 13391TIP3 OH296746 7.821 1.032 12.565 -0.1367 0.9764 -0.3563 13391TIP3 H196747 7.799 1.100 12.500 -1.3656 0.8312 -0.1160 13391TIP3 H296748 7.764 1.051 12.640 2.1345 1.9101 1.2467 13392TIP3 OH296749 6.650 4.183 9.306 0.5235 -0.3866 0.9114 13392TIP3 H196750 6.621 4.246 9.241 -0.6864 -0.9902 0.8397 13392TIP3 H296751 6.571 4.134 9.329 1.6950 -3.1531 -0.4498 13393TIP3 OH296752 8.763 5.353 4.587 -0.6898 0.1191 -0.3017 13393TIP3 H196753 8.712 5.369 4.667 -2.9242 -0.4478 -1.5203 13393TIP3 H296754 8.710 5.291 4.538 1.1535 -0.3561 -1.7741 13394TIP3 OH296755 4.229 10.284 11.390 -0.0780 -0.4282 0.3360 13394TIP3 H196756 4.171 10.326 11.327 0.5218 2.6402 1.6637 13394TIP3 H296757 4.317 10.312 11.364 0.4437 -1.4837 0.8822 13395TIP3 OH296758 9.475 9.630 8.550 -0.0082 0.0983 -0.4248 13395TIP3 H196759 9.427 9.617 8.468 0.2312 1.3426 -0.7778 13395TIP3 H296760 9.552 9.681 8.526 0.1449 0.3617 0.5587 13396TIP3 OH296761 3.067 7.877 3.896 0.4854 0.2044 -0.0537 13396TIP3 H196762 3.149 7.829 3.901 1.3850 1.6111 -0.9101 13396TIP3 H296763 3.038 7.868 3.806 0.2913 0.6734 -0.0424 13397TIP3 OH296764 2.809 10.740 10.843 0.4315 -0.0799 -0.1303 13397TIP3 H196765 2.725 10.744 10.889 1.0842 -1.7072 1.3165 13397TIP3 H296766 2.785 10.749 10.750 -1.1456 1.1838 0.3513 13398TIP3 OH296767 9.196 10.302 0.209 0.4030 -0.3758 -0.3760 13398TIP3 H196768 9.218 10.237 0.275 -1.4057 -0.8457 -0.1900 13398TIP3 H296769 9.257 10.286 0.137 0.6289 -1.6155 0.0769 13399TIP3 OH296770 6.332 3.176 4.899 -0.0975 -0.0099 0.1115 13399TIP3 H196771 6.313 3.152 4.809 2.5886 -1.5826 -0.1391 13399TIP3 H296772 6.282 3.112 4.952 -2.0539 1.2101 -0.1524 13400TIP3 OH296773 10.692 5.814 4.717 -0.1828 0.0721 0.0251 13400TIP3 H196774 10.712 5.743 4.655 0.4801 0.1754 0.1161 13400TIP3 H296775 10.767 5.816 4.776 -0.3683 0.6123 0.2438 13401TIP3 OH296776 5.506 6.865 9.527 0.3396 -0.2121 0.3734 13401TIP3 H196777 5.474 6.950 9.555 0.5013 -0.2198 0.5761 13401TIP3 H296778 5.526 6.876 9.434 -0.7243 -0.3403 0.1147 13402TIP3 OH296779 2.390 6.482 11.700 0.3117 -0.5912 0.4037 13402TIP3 H196780 2.439 6.411 11.742 2.5417 0.7019 0.1486 13402TIP3 H296781 2.398 6.464 11.606 1.6365 0.3840 0.2939 13403TIP3 OH296782 3.459 11.257 9.512 0.5634 -0.0606 0.6602 13403TIP3 H196783 3.519 11.231 9.443 -0.8106 0.2549 -0.7055 13403TIP3 H296784 3.477 11.350 9.526 1.0545 -0.1975 0.9646 13404TIP3 OH296785 7.512 4.172 12.537 -0.2910 -0.1584 0.0043 13404TIP3 H196786 7.598 4.209 12.519 0.4254 -1.2802 0.9357 13404TIP3 H296787 7.468 4.170 12.452 0.2660 1.2274 -0.3311 13405TIP3 OH296788 0.779 10.411 3.826 -0.3401 -0.0669 -0.3976 13405TIP3 H196789 0.863 10.413 3.873 -0.8557 1.0438 0.5270 13405TIP3 H296790 0.725 10.478 3.870 -1.5922 -0.5164 -1.1939 13406TIP3 OH296791 8.261 6.400 11.401 -0.2755 -0.0795 0.0664 13406TIP3 H196792 8.326 6.443 11.345 -1.1312 -0.7115 -1.4560 13406TIP3 H296793 8.298 6.314 11.418 0.4197 0.4245 1.3194 13407TIP3 OH296794 8.463 3.445 11.359 -0.4490 -0.1541 0.1960 13407TIP3 H196795 8.409 3.370 11.385 0.5886 -1.3528 -0.9025 13407TIP3 H296796 8.504 3.474 11.440 -2.0505 0.2170 0.8885 13408TIP3 OH296797 6.346 7.096 9.951 0.3524 -0.3706 0.4455 13408TIP3 H196798 6.374 7.187 9.951 1.5282 -0.7226 -0.3253 13408TIP3 H296799 6.389 7.057 9.876 -1.9986 -1.0234 -0.6709 13409TIP3 OH296800 5.130 1.393 10.822 0.2588 0.4920 -0.4157 13409TIP3 H196801 5.047 1.415 10.781 0.6899 1.7423 -0.6557 13409TIP3 H296802 5.194 1.449 10.778 0.9313 0.9267 1.0534 13410TIP3 OH296803 9.452 8.006 1.041 0.0776 0.0217 0.4667 13410TIP3 H196804 9.527 8.026 0.984 0.1170 -3.0015 -0.7027 13410TIP3 H296805 9.377 8.047 0.997 0.5396 0.1400 -0.2291 13411TIP3 OH296806 8.178 4.265 10.229 0.2414 0.1253 0.7743 13411TIP3 H196807 8.183 4.233 10.139 -1.4946 -0.0180 0.7072 13411TIP3 H296808 8.261 4.237 10.269 1.0956 0.3085 -0.7994 13412TIP3 OH296809 7.296 0.486 9.676 0.1962 0.3815 -1.0933 13412TIP3 H196810 7.313 0.420 9.609 1.0322 0.7960 -1.3126 13412TIP3 H296811 7.201 0.497 9.677 0.1482 0.0636 -1.9054 13413TIP3 OH296812 4.143 11.169 11.511 -0.0101 0.3038 0.1107 13413TIP3 H196813 4.075 11.103 11.499 0.4062 0.0840 -1.1994 13413TIP3 H296814 4.220 11.119 11.539 0.2307 0.2438 -0.6240 13414TIP3 OH296815 9.430 8.187 9.027 -0.2118 1.0839 0.1016 13414TIP3 H196816 9.409 8.149 8.942 1.0092 0.7274 -0.0489 13414TIP3 H296817 9.495 8.128 9.065 -1.2953 0.8057 1.6281 13415TIP3 OH296818 9.292 7.639 1.645 -0.0977 0.0055 0.0165 13415TIP3 H196819 9.253 7.571 1.700 -0.0478 1.6066 2.1284 13415TIP3 H296820 9.386 7.633 1.662 0.1369 -0.6013 -1.2938 13416TIP3 OH296821 0.081 10.334 11.779 -0.2254 -0.6795 -0.5800 13416TIP3 H196822 0.070 10.309 11.871 1.1821 -0.0784 -0.2149 13416TIP3 H296823 0.003 10.383 11.758 -1.1093 -1.8065 -0.0614 13417TIP3 OH296824 4.274 11.577 3.067 -0.3680 0.3657 -0.0562 13417TIP3 H196825 4.351 11.626 3.093 0.3656 -1.8420 2.3164 13417TIP3 H296826 4.305 11.517 2.999 -0.4277 0.6769 -0.3624 13418TIP3 OH296827 9.173 4.830 1.986 0.4648 -0.2228 0.0531 13418TIP3 H196828 9.246 4.890 1.998 1.0773 -0.1112 -3.3155 13418TIP3 H296829 9.124 4.866 1.913 -2.1424 -1.1422 1.2037 13419TIP3 OH296830 8.960 3.084 10.584 -0.0363 -0.0303 -0.2071 13419TIP3 H196831 8.925 3.158 10.534 0.4304 0.2760 -0.0874 13419TIP3 H296832 8.884 3.051 10.633 0.0403 1.3547 0.9378 13420TIP3 OH296833 3.426 8.986 9.857 0.2372 0.4973 0.6462 13420TIP3 H196834 3.412 9.051 9.788 -1.8989 -2.3167 -1.7940 13420TIP3 H296835 3.512 8.949 9.838 -0.3026 -0.1968 -0.4848 13421TIP3 OH296836 0.224 8.402 1.036 0.0695 0.3963 0.2167 13421TIP3 H196837 0.290 8.455 0.992 1.5519 -1.4204 0.1446 13421TIP3 H296838 0.212 8.445 1.121 1.1246 0.9106 0.1152 13422TIP3 OH296839 0.348 9.993 10.547 0.1364 0.0265 -0.4754 13422TIP3 H196840 0.326 10.068 10.603 1.4314 0.4281 -0.4670 13422TIP3 H296841 0.340 10.027 10.458 -0.5760 -0.2136 -0.5034 13423TIP3 OH296842 6.221 8.193 11.399 -0.7585 0.0562 -0.0879 13423TIP3 H196843 6.271 8.204 11.480 0.9545 -2.0016 -0.7778 13423TIP3 H296844 6.220 8.098 11.384 0.0071 0.4282 -3.0734 13424TIP3 OH296845 10.100 8.319 8.405 -0.0807 0.2797 -0.6776 13424TIP3 H196846 10.156 8.397 8.413 -1.8048 1.6399 -1.1622 13424TIP3 H296847 10.019 8.352 8.367 -0.2564 -2.0913 -2.5588 13425TIP3 OH296848 0.502 7.430 12.741 0.3845 -0.2497 0.2451 13425TIP3 H196849 0.488 7.344 12.780 0.1816 -0.3741 -0.0922 13425TIP3 H296850 0.589 7.456 12.770 -0.3056 0.2841 1.9410 13426TIP3 OH296851 11.027 9.117 0.657 -0.3817 0.8434 0.6345 13426TIP3 H196852 11.097 9.182 0.648 -0.3147 1.0466 2.2294 13426TIP3 H296853 10.957 9.163 0.703 -1.2275 0.3858 -0.1584 13427TIP3 OH296854 0.039 10.464 11.370 -0.1580 -0.0739 0.6163 13427TIP3 H196855 0.126 10.450 11.333 -0.4292 0.0462 -0.0795 13427TIP3 H296856 0.007 10.545 11.329 -0.7620 -0.3431 0.5301 13428TIP3 OH296857 6.291 8.552 9.596 -0.2551 -0.1066 -0.7444 13428TIP3 H196858 6.304 8.645 9.575 -0.1145 0.2486 0.7759 13428TIP3 H296859 6.379 8.518 9.610 -0.3637 -0.2339 -0.3673 13429TIP3 OH296860 4.756 8.756 13.026 0.2065 0.4762 0.3757 13429TIP3 H196861 4.805 8.799 12.956 0.9714 0.7651 1.0644 13429TIP3 H296862 4.732 8.671 12.990 3.0599 -0.5615 0.6616 13430TIP3 OH296863 3.610 2.642 8.357 0.2274 -0.0801 -0.4270 13430TIP3 H196864 3.519 2.671 8.361 0.4057 0.4540 -0.1010 13430TIP3 H296865 3.609 2.564 8.301 -0.1609 1.0093 -1.9976 13431TIP3 OH296866 0.296 4.534 2.745 -0.0321 -0.1740 -0.4211 13431TIP3 H196867 0.276 4.441 2.737 -0.8658 0.0423 -0.9707 13431TIP3 H296868 0.308 4.564 2.655 1.4715 0.0057 -0.1942 13432TIP3 OH296869 10.699 4.573 3.639 0.3937 -0.1633 -0.6361 13432TIP3 H196870 10.750 4.507 3.684 0.9532 1.1514 0.7449 13432TIP3 H296871 10.632 4.599 3.702 -0.0491 0.3047 -1.2875 13433TIP3 OH296872 0.924 9.181 10.421 0.1297 0.6578 -0.3161 13433TIP3 H196873 0.847 9.146 10.467 0.8554 0.2349 0.5953 13433TIP3 H296874 0.929 9.129 10.341 -0.0718 0.1594 -0.0076 13434TIP3 OH296875 6.344 9.404 4.091 -0.1095 -0.1395 -0.4219 13434TIP3 H196876 6.361 9.318 4.051 -2.4481 -0.5630 -0.6564 13434TIP3 H296877 6.352 9.466 4.019 -1.2289 -0.5399 -0.9203 13435TIP3 OH296878 9.374 0.993 10.928 0.2054 0.5793 0.0913 13435TIP3 H196879 9.309 1.054 10.895 0.2802 1.0199 0.7527 13435TIP3 H296880 9.338 0.906 10.906 -0.4974 0.8202 0.2659 13436TIP3 OH296881 3.252 5.292 4.084 0.2972 0.6251 0.0775 13436TIP3 H196882 3.273 5.334 4.001 -0.8800 0.4361 -0.3422 13436TIP3 H296883 3.189 5.223 4.060 -0.1308 0.6350 1.1329 13437TIP3 OH296884 3.475 2.433 10.423 0.0073 0.2942 -0.2442 13437TIP3 H196885 3.463 2.383 10.342 0.9172 0.0523 -0.2394 13437TIP3 H296886 3.568 2.457 10.423 0.2631 -0.5631 1.2040 13438TIP3 OH296887 8.031 2.055 12.714 0.5405 0.3604 0.1884 13438TIP3 H196888 8.014 2.043 12.620 1.6824 -1.4811 0.1841 13438TIP3 H296889 8.126 2.063 12.720 0.5504 -0.4727 1.2761 13439TIP3 OH296890 8.433 10.041 13.398 -0.2763 -0.6200 0.1631 13439TIP3 H196891 8.415 9.949 13.419 -0.3301 -0.4981 0.6553 13439TIP3 H296892 8.415 10.048 13.305 2.9846 -1.9389 -0.7047 13440TIP3 OH296893 9.807 9.231 0.278 -0.2872 -0.6342 -0.1804 13440TIP3 H196894 9.720 9.272 0.282 -0.1042 -0.1284 -1.2752 13440TIP3 H296895 9.815 9.201 0.188 1.0582 0.1575 -0.3378 13441TIP3 OH296896 2.402 10.087 2.373 -0.4795 -0.2797 0.2311 13441TIP3 H196897 2.399 10.115 2.281 0.4345 0.0018 0.2810 13441TIP3 H296898 2.492 10.103 2.400 -0.4705 -1.3763 0.8706 13442TIP3 OH296899 0.064 10.833 9.535 -0.3922 0.1167 0.1653 13442TIP3 H196900 -0.025 10.813 9.564 0.0590 -0.8667 0.9133 13442TIP3 H296901 0.059 10.829 9.439 -1.1461 0.0590 0.1995 13443TIP3 OH296902 8.157 8.952 1.469 0.1584 -0.3292 0.3865 13443TIP3 H196903 8.180 8.937 1.377 -1.3453 3.4978 -0.7924 13443TIP3 H296904 8.235 8.995 1.506 0.4747 -1.1692 0.7084 13444TIP3 OH296905 6.030 6.129 10.188 0.2064 -0.3701 -0.2860 13444TIP3 H196906 6.088 6.085 10.126 2.2505 0.7413 0.7286 13444TIP3 H296907 6.068 6.110 10.274 -2.7116 -2.0929 0.7447 13445TIP3 OH296908 9.970 5.723 10.659 -0.3665 -0.1934 -0.1898 13445TIP3 H196909 9.928 5.655 10.713 0.5491 0.7800 1.8205 13445TIP3 H296910 9.902 5.747 10.595 -0.8957 -2.5992 -0.6569 13446TIP3 OH296911 5.260 10.334 12.094 -0.6048 -0.4835 0.4597 13446TIP3 H196912 5.350 10.355 12.068 -1.0420 0.2235 -0.5361 13446TIP3 H296913 5.244 10.248 12.056 -0.1908 -0.8437 1.0746 13447TIP3 OH296914 9.983 8.728 10.210 0.4368 -0.1497 0.3586 13447TIP3 H196915 10.051 8.668 10.179 0.4937 0.5141 -0.8554 13447TIP3 H296916 9.980 8.797 10.144 -0.8588 0.2600 0.8178 13448TIP3 OH296917 0.452 3.143 11.317 -0.2384 -0.0363 0.5967 13448TIP3 H196918 0.411 3.216 11.271 1.6891 -0.2690 -1.7117 13448TIP3 H296919 0.405 3.065 11.287 -0.9160 0.0480 1.4056 13449TIP3 OH296920 11.323 6.456 12.001 0.7141 -0.7353 -0.0128 13449TIP3 H196921 11.370 6.431 11.922 -1.1164 -0.7490 -1.1560 13449TIP3 H296922 11.293 6.372 12.038 -0.3608 -0.6220 -0.5827 13450TIP3 OH296923 0.959 10.581 11.315 -0.2145 0.3935 -0.5436 13450TIP3 H196924 1.010 10.656 11.283 3.4001 -2.6274 -2.6773 13450TIP3 H296925 0.881 10.580 11.259 -0.9873 3.0623 0.3058 13451TIP3 OH296926 2.796 5.404 11.777 -0.5746 0.2627 -0.0294 13451TIP3 H196927 2.744 5.466 11.726 -0.4760 1.2145 0.9959 13451TIP3 H296928 2.875 5.452 11.801 -0.3905 -0.3289 0.5983 13452TIP3 OH296929 2.552 7.116 9.940 0.2731 0.3912 -0.0805 13452TIP3 H196930 2.580 7.206 9.921 1.4123 0.7464 2.7640 13452TIP3 H296931 2.631 7.064 9.930 0.4794 0.3198 1.6350 13453TIP3 OH296932 8.381 10.432 0.464 -0.2473 0.2584 -0.3677 13453TIP3 H196933 8.321 10.398 0.531 -0.2016 -0.7105 -0.8020 13453TIP3 H296934 8.451 10.473 0.514 -0.5102 0.0580 0.1782 13454TIP3 OH296935 9.221 11.027 11.900 0.4160 -0.1199 0.4595 13454TIP3 H196936 9.284 10.988 11.840 1.2981 1.1454 0.5123 13454TIP3 H296937 9.250 11.118 11.909 -0.7060 0.1659 1.4534 13455TIP3 OH296938 1.792 7.924 1.339 -0.7460 0.6751 -0.6019 13455TIP3 H196939 1.886 7.940 1.331 -0.2718 -2.0457 -1.6017 13455TIP3 H296940 1.765 7.892 1.252 -2.9699 2.7821 -0.8009 13456TIP3 OH296941 8.208 0.153 11.593 -1.4619 0.8608 -0.2935 13456TIP3 H196942 8.173 0.069 11.624 -1.6467 1.0825 0.1141 13456TIP3 H296943 8.132 0.212 11.595 -1.6610 0.6981 -1.9205 13457TIP3 OH296944 10.987 8.018 9.309 0.1572 0.6559 -0.0724 13457TIP3 H196945 11.069 8.043 9.351 0.2375 -0.5952 0.5411 13457TIP3 H296946 10.994 7.924 9.294 -1.0621 0.5698 -0.2404 13458TIP3 OH296947 7.347 10.131 9.891 0.8432 0.3831 0.9164 13458TIP3 H196948 7.355 10.225 9.902 0.1281 0.3311 2.1569 13458TIP3 H296949 7.284 10.104 9.959 -2.5611 -0.3891 -2.2322 13459TIP3 OH296950 11.358 1.693 12.060 0.4167 0.0396 0.6777 13459TIP3 H196951 11.414 1.628 12.016 0.8559 -0.1914 1.5463 13459TIP3 H296952 11.417 1.767 12.077 0.3897 -0.0881 1.3410 13460TIP3 OH296953 10.494 8.748 8.698 0.0781 0.4112 0.7763 13460TIP3 H196954 10.567 8.727 8.639 -0.3077 1.5551 -0.1567 13460TIP3 H296955 10.533 8.803 8.766 0.0054 1.5899 -0.0945 13461TIP3 OH296956 4.970 5.172 13.130 0.3030 0.0761 -0.0223 13461TIP3 H196957 4.952 5.266 13.127 -0.3178 -0.0167 0.3965 13461TIP3 H296958 4.927 5.136 13.052 -0.2671 0.0271 0.3030 13462TIP3 OH296959 9.574 1.859 2.183 0.0113 -0.0178 0.1323 13462TIP3 H196960 9.499 1.861 2.243 0.0537 -0.0899 0.1891 13462TIP3 H296961 9.650 1.872 2.240 0.1249 -1.0096 0.2280 13463TIP3 OH296962 10.768 10.067 12.210 -0.0808 0.1123 -0.0090 13463TIP3 H196963 10.800 10.064 12.119 -1.8624 -1.1836 -0.6431 13463TIP3 H296964 10.784 10.157 12.238 2.0245 0.1184 -1.0041 13464TIP3 OH296965 7.682 1.676 12.629 -0.5428 0.1343 0.5301 13464TIP3 H196966 7.646 1.743 12.571 0.1189 -0.5606 -0.7467 13464TIP3 H296967 7.727 1.725 12.697 -0.6683 0.9892 0.0192 13465TIP3 OH296968 3.283 9.789 10.582 -0.1997 -0.0322 -0.2038 13465TIP3 H196969 3.318 9.705 10.552 -0.3110 -0.4622 0.8248 13465TIP3 H296970 3.347 9.820 10.646 -0.9059 -0.0771 0.5439 13466TIP3 OH296971 11.517 5.446 11.279 0.1007 0.8130 0.1811 13466TIP3 H196972 11.468 5.484 11.206 -1.0049 -0.4655 0.2129 13466TIP3 H296973 11.460 5.458 11.355 0.6866 0.9893 0.6041 13467TIP3 OH296974 8.722 7.543 9.809 0.1662 -0.1608 -0.1088 13467TIP3 H196975 8.783 7.515 9.740 1.9006 2.1836 0.3306 13467TIP3 H296976 8.778 7.576 9.879 -1.5777 1.8530 0.4571 13468TIP3 OH296977 5.881 8.550 9.866 0.3127 0.4982 0.1732 13468TIP3 H196978 5.925 8.633 9.885 -1.0466 1.4986 -0.8106 13468TIP3 H296979 5.867 8.510 9.952 1.7024 0.8837 0.6081 13469TIP3 OH296980 10.583 5.536 9.955 -0.2588 -0.2780 0.3271 13469TIP3 H196981 10.528 5.462 9.928 -0.6805 0.2772 -0.3523 13469TIP3 H296982 10.670 5.513 9.923 -0.3945 -0.4708 0.0923 13470TIP3 OH296983 10.558 9.194 10.433 -0.0531 0.0084 -0.2758 13470TIP3 H196984 10.515 9.276 10.409 -0.2262 -0.1540 -0.5267 13470TIP3 H296985 10.488 9.139 10.468 -0.0453 -0.2415 -0.6471 13471TIP3 OH296986 6.925 8.338 0.354 -0.2420 0.0338 0.1637 13471TIP3 H196987 6.840 8.380 0.349 0.3909 1.6873 1.9597 13471TIP3 H296988 6.978 8.382 0.288 -0.2798 0.3259 0.3252 13472TIP3 OH296989 10.773 6.119 9.509 -0.3030 -0.2949 -0.2185 13472TIP3 H196990 10.785 6.094 9.417 -1.0737 -0.0528 -0.3958 13472TIP3 H296991 10.748 6.038 9.553 0.4134 -0.4812 -0.1520 13473TIP3 OH296992 3.091 4.173 10.727 -0.1068 0.4829 -0.2930 13473TIP3 H196993 3.046 4.110 10.783 -0.0771 1.1130 0.4547 13473TIP3 H296994 3.035 4.183 10.651 -1.5472 1.6732 0.8638 13474TIP3 OH296995 8.697 2.114 10.653 0.1775 -0.5122 0.2770 13474TIP3 H196996 8.781 2.136 10.693 0.3995 0.1382 -0.5223 13474TIP3 H296997 8.669 2.194 10.609 -0.9149 -0.6934 0.6119 13475TIP3 OH296998 7.038 6.542 12.604 0.2301 -0.0390 0.5903 13475TIP3 H196999 7.037 6.539 12.508 -1.9153 -1.5843 0.5878 13475TIP3 H297000 7.130 6.557 12.626 0.6891 0.9863 -1.7030 13476TIP3 OH297001 3.037 0.618 10.206 0.5624 -0.0553 -0.1089 13476TIP3 H197002 2.964 0.624 10.144 -0.6600 -1.9077 1.0539 13476TIP3 H297003 3.046 0.524 10.224 2.1075 0.2774 1.1061 13477TIP3 OH297004 2.551 3.475 9.338 0.2694 0.3524 0.1495 13477TIP3 H197005 2.636 3.465 9.296 0.4168 1.1418 0.2415 13477TIP3 H297006 2.523 3.386 9.358 1.7299 0.1356 1.4081 13478TIP3 OH297007 9.333 9.282 1.159 0.5575 -0.1189 0.2985 13478TIP3 H197008 9.409 9.293 1.216 1.0500 0.1108 -0.4015 13478TIP3 H297009 9.266 9.339 1.198 1.2586 0.9355 -0.0085 13479TIP3 OH297010 8.391 5.196 9.939 0.1139 0.0909 -0.2794 13479TIP3 H197011 8.314 5.213 9.886 2.0459 1.5329 -2.8375 13479TIP3 H297012 8.361 5.209 10.029 -2.8968 -0.7916 -1.0195 13480TIP3 OH297013 9.047 4.520 10.053 -0.0635 -0.5313 -0.4109 13480TIP3 H197014 9.079 4.567 9.976 -2.1209 -1.3684 -1.8577 13480TIP3 H297015 8.952 4.528 10.048 -0.2578 0.8452 3.0298 13481TIP3 OH297016 7.041 9.273 10.313 0.1290 -0.1093 0.3997 13481TIP3 H197017 6.978 9.313 10.373 -0.0832 -0.8597 0.6753 13481TIP3 H297018 6.998 9.194 10.281 0.1195 0.4310 -0.9785 13482TIP3 OH297019 6.145 10.452 11.828 0.6996 -0.2100 -0.5012 13482TIP3 H197020 6.204 10.528 11.820 2.5838 -1.5355 0.0681 13482TIP3 H297021 6.060 10.490 11.850 1.6966 1.7178 0.2580 13483TIP3 OH297022 5.811 2.605 13.130 0.2042 -0.5281 -0.5908 13483TIP3 H197023 5.749 2.576 13.197 0.2853 -1.1598 -0.7823 13483TIP3 H297024 5.798 2.545 13.057 -1.5374 1.5416 -2.1134 13484TIP3 OH297025 10.770 6.399 9.424 -0.5805 0.3892 -0.1788 13484TIP3 H197026 10.690 6.401 9.477 -0.0576 0.6349 0.6262 13484TIP3 H297027 10.815 6.319 9.453 -0.2084 0.6200 -0.1238 13485TIP3 OH297028 4.506 5.209 11.524 -0.3164 -0.5375 -0.1529 13485TIP3 H197029 4.417 5.174 11.536 -0.1909 -0.4887 1.0662 13485TIP3 H297030 4.492 5.294 11.482 -0.8720 -0.4607 0.1655 13486TIP3 OH297031 10.313 8.079 4.864 0.2154 0.4492 -0.2533 13486TIP3 H197032 10.401 8.089 4.828 0.4774 0.0618 0.2618 13486TIP3 H297033 10.311 7.990 4.899 0.1530 0.9726 1.1400 13487TIP3 OH297034 6.481 7.957 10.440 0.1684 0.2015 -0.0382 13487TIP3 H197035 6.570 7.953 10.404 -0.0309 0.1343 -0.5211 13487TIP3 H297036 6.428 7.996 10.370 -0.3650 -0.6345 -0.1035 13488TIP3 OH297037 1.411 6.541 13.415 -0.1148 0.1328 -0.0716 13488TIP3 H197038 1.439 6.450 13.409 -0.6902 -0.0736 0.2499 13488TIP3 H297039 1.481 6.591 13.373 1.8631 -0.1558 2.6265 13489TIP3 OH297040 10.783 10.530 10.706 0.1276 -0.0240 0.4022 13489TIP3 H197041 10.723 10.481 10.762 0.9705 0.0175 1.3620 13489TIP3 H297042 10.863 10.540 10.758 0.3217 1.5405 -0.1276 13490TIP3 OH297043 11.262 11.028 9.770 -0.3817 0.5860 -0.0410 13490TIP3 H197044 11.224 10.984 9.845 -0.4356 1.4305 0.4422 13490TIP3 H297045 11.213 11.110 9.762 -0.7172 0.2946 -1.3135 13491TIP3 OH297046 3.445 2.344 0.441 0.0812 -0.3002 -1.4461 13491TIP3 H197047 3.401 2.316 0.522 1.3492 1.1410 -0.1996 13491TIP3 H297048 3.396 2.300 0.372 -2.3601 -0.0100 -0.0469 13492TIP3 OH297049 0.710 8.991 8.793 -0.0436 0.1081 -0.1494 13492TIP3 H197050 0.674 9.066 8.840 1.5053 0.0674 1.2014 13492TIP3 H297051 0.656 8.983 8.714 -0.2464 2.6265 -0.3238 13493TIP3 OH297052 9.103 6.287 10.604 -0.5310 0.2054 -0.7785 13493TIP3 H197053 9.010 6.304 10.618 -0.1969 1.6942 -0.0530 13493TIP3 H297054 9.141 6.287 10.692 0.2613 0.4490 -1.1051 13494TIP3 OH297055 10.571 7.223 3.188 -0.5467 0.3133 -0.3411 13494TIP3 H197056 10.481 7.231 3.157 -1.2626 -1.5659 1.0455 13494TIP3 H297057 10.595 7.132 3.171 -0.1165 -0.1451 2.2148 13495TIP3 OH297058 0.667 6.748 12.429 -0.1877 0.1787 -0.2574 13495TIP3 H197059 0.742 6.806 12.417 0.8364 -1.0339 0.0147 13495TIP3 H297060 0.706 6.663 12.447 -1.6479 -0.5356 -0.3456 13496TIP3 OH297061 10.484 7.594 12.794 0.9267 0.0530 -0.5184 13496TIP3 H197062 10.451 7.667 12.847 -0.1175 0.0409 -1.1122 13496TIP3 H297063 10.411 7.572 12.736 1.3639 -1.2169 -0.6222 13497TIP3 OH297064 6.758 9.012 1.100 0.0027 -0.0679 -0.4226 13497TIP3 H197065 6.764 9.034 1.193 -0.4298 0.1652 -0.4505 13497TIP3 H297066 6.765 8.916 1.097 -1.4741 -0.1981 -0.0279 13498TIP3 OH297067 0.993 4.900 9.116 -0.0787 -0.0981 -0.3541 13498TIP3 H197068 1.068 4.870 9.166 -0.8472 -0.5667 0.5546 13498TIP3 H297069 0.988 4.841 9.041 1.1507 0.6793 -1.0837 13499TIP3 OH297070 3.582 8.009 9.994 -0.0934 -0.1804 0.1786 13499TIP3 H197071 3.567 8.043 10.082 0.1089 -2.1307 1.0341 13499TIP3 H297072 3.580 7.914 10.005 -0.4760 -0.4736 -2.0115 13500TIP3 OH297073 8.066 6.735 13.406 0.3075 -0.3577 -0.5686 13500TIP3 H197074 7.979 6.696 13.418 0.6035 -0.5791 1.1229 13500TIP3 H297075 8.080 6.786 13.485 1.0003 1.1490 -1.6207 13501TIP3 OH297076 10.283 4.085 2.245 0.0831 -0.0757 -0.0299 13501TIP3 H197077 10.359 4.123 2.288 0.5271 0.4814 -1.2549 13501TIP3 H297078 10.268 4.141 2.169 -0.4118 -1.2594 -0.8438 13502TIP3 OH297079 0.307 2.739 12.391 0.0304 -0.2791 -0.5076 13502TIP3 H197080 0.344 2.722 12.305 -0.9132 -0.5156 -0.8801 13502TIP3 H297081 0.380 2.775 12.442 0.2163 1.3642 -1.8587 13503TIP3 OH297082 8.906 7.294 1.449 -0.3646 0.3711 0.0198 13503TIP3 H197083 8.852 7.229 1.404 1.4244 0.3508 -2.2645 13503TIP3 H297084 8.945 7.346 1.379 2.6217 0.3180 1.4756 13504TIP3 OH297085 11.490 4.650 9.311 -0.0005 0.6920 -0.3185 13504TIP3 H197086 11.570 4.639 9.260 0.2143 0.8008 -0.0065 13504TIP3 H297087 11.518 4.695 9.391 -0.0815 -0.7328 0.5551 13505TIP3 OH297088 7.534 2.597 10.490 0.3437 -0.1290 -0.2756 13505TIP3 H197089 7.531 2.689 10.514 -0.0343 -0.1682 -0.1668 13505TIP3 H297090 7.534 2.597 10.395 0.1010 -0.0181 -0.2781 13506TIP3 OH297091 4.826 8.798 1.967 0.4427 0.5271 -0.2801 13506TIP3 H197092 4.909 8.845 1.974 0.8938 -0.5117 2.6567 13506TIP3 H297093 4.847 8.721 1.914 1.4153 0.2345 0.4974 13507TIP3 OH297094 2.008 6.380 9.166 -0.3191 0.2325 -0.3031 13507TIP3 H197095 1.991 6.444 9.234 -2.3303 1.3898 -1.7950 13507TIP3 H297096 2.010 6.431 9.085 -0.9149 -1.4560 -1.4310 13508TIP3 OH297097 9.555 7.050 2.584 -0.0509 0.0900 -0.4181 13508TIP3 H197098 9.485 7.047 2.650 -0.4326 1.0388 -0.7741 13508TIP3 H297099 9.533 6.981 2.522 -0.6573 0.3700 -0.5128 13509TIP3 OH297100 11.167 4.711 9.328 -0.0639 0.0313 -0.4109 13509TIP3 H197101 11.233 4.641 9.328 -0.3698 -0.2620 0.3085 13509TIP3 H297102 11.096 4.676 9.274 0.6560 0.6495 -1.8305 13510TIP3 OH297103 1.037 1.028 12.701 -0.3275 0.1572 0.8111 13510TIP3 H197104 0.956 0.992 12.667 0.5044 -0.9533 -0.0719 13510TIP3 H297105 1.067 1.089 12.633 0.4879 -0.8101 0.2796 13511TIP3 OH297106 10.566 0.194 9.753 -0.2732 0.7348 0.0798 13511TIP3 H197107 10.627 0.154 9.815 -0.7283 -1.5914 -0.8428 13511TIP3 H297108 10.483 0.197 9.801 0.5395 4.6202 1.6138 13512TIP3 OH297109 6.474 5.243 9.478 0.2806 -0.0719 -0.0585 13512TIP3 H197110 6.408 5.277 9.418 -0.5534 -0.5091 0.5849 13512TIP3 H297111 6.488 5.153 9.449 -0.8823 -0.6269 0.9783 13513TIP3 OH297112 5.818 0.722 0.328 -0.4956 0.2124 0.2676 13513TIP3 H197113 5.729 0.692 0.311 -0.3637 -0.5374 0.8230 13513TIP3 H297114 5.855 0.740 0.241 -1.1636 0.4720 0.0325 13514TIP3 OH297115 3.005 11.542 12.366 0.6025 -0.0247 0.0600 13514TIP3 H197116 2.988 11.459 12.323 0.8437 0.2045 -0.4863 13514TIP3 H297117 2.948 11.605 12.322 -0.1737 -0.0473 1.0090 13515TIP3 OH297118 4.093 1.609 2.656 -0.1053 0.2404 -0.4716 13515TIP3 H197119 4.155 1.570 2.595 0.4441 1.7853 -0.9406 13515TIP3 H297120 4.146 1.633 2.733 -0.4785 -0.1718 -0.0811 13516TIP3 OH297121 11.503 3.928 10.156 -0.2647 0.5191 0.7889 13516TIP3 H197122 11.548 3.863 10.211 1.6106 0.9238 -0.1740 13516TIP3 H297123 11.493 3.885 10.071 -0.9815 0.7299 0.7655 13517TIP3 OH297124 8.365 4.606 11.219 -0.7222 0.6426 -0.4671 13517TIP3 H197125 8.449 4.617 11.264 -0.0922 0.7162 -1.6335 13517TIP3 H297126 8.344 4.693 11.185 -0.9288 0.4818 -0.7557 13518TIP3 OH297127 1.291 5.666 12.731 0.6525 0.1324 -0.1199 13518TIP3 H197128 1.235 5.646 12.805 1.2791 -0.2535 0.2620 13518TIP3 H297129 1.285 5.761 12.720 0.9547 0.2582 0.7473 13519TIP3 OH297130 1.391 10.643 10.117 0.3146 0.1331 0.4472 13519TIP3 H197131 1.315 10.691 10.084 -0.4119 -1.0244 0.3733 13519TIP3 H297132 1.442 10.708 10.165 0.6960 1.5557 -1.7701 13520TIP3 OH297133 6.653 9.583 10.425 0.2238 0.6057 0.1744 13520TIP3 H197134 6.563 9.604 10.451 0.2842 2.1582 -0.7497 13520TIP3 H297135 6.669 9.637 10.348 0.5275 -2.7551 -2.3423 13521TIP3 OH297136 10.556 0.626 10.219 -0.7695 0.4220 0.0744 13521TIP3 H197137 10.569 0.532 10.208 -1.6030 0.3928 -0.7210 13521TIP3 H297138 10.471 0.634 10.262 -0.2316 0.7915 1.1261 13522TIP3 OH297139 6.792 6.664 9.051 0.2225 0.0860 -0.4351 13522TIP3 H197140 6.803 6.661 8.956 -1.6232 -0.4215 -0.6694 13522TIP3 H297141 6.730 6.595 9.071 -0.1056 0.7564 1.0442 13523TIP3 OH297142 9.625 7.279 1.786 0.0082 -0.7118 -0.4025 13523TIP3 H197143 9.645 7.225 1.862 0.7421 -1.0037 -0.7888 13523TIP3 H297144 9.691 7.348 1.788 -1.4039 0.6961 0.5491 13524TIP3 OH297145 9.468 7.635 8.414 0.1849 0.0747 0.1469 13524TIP3 H197146 9.516 7.554 8.399 0.6321 0.3452 0.0864 13524TIP3 H297147 9.480 7.685 8.333 0.3600 0.4213 0.3815 13525TIP3 OH297148 9.974 5.405 9.633 -0.1480 -0.1224 0.0844 13525TIP3 H197149 9.901 5.446 9.679 -0.7997 -1.0198 -0.1371 13525TIP3 H297150 9.961 5.429 9.541 -2.1628 -3.0711 -0.5269 13526TIP3 OH297151 7.952 6.593 9.159 0.3423 0.2784 0.6114 13526TIP3 H197152 7.956 6.499 9.172 1.0264 0.2961 0.6043 13526TIP3 H297153 8.027 6.627 9.208 -0.5933 0.9459 1.6258 13527TIP3 OH297154 6.400 3.655 2.369 -0.2762 -0.2517 -0.4395 13527TIP3 H197155 6.349 3.617 2.297 -0.1118 0.7729 -1.1171 13527TIP3 H297156 6.456 3.720 2.327 0.4397 -0.2386 0.5124 13528TIP3 OH297157 0.528 2.291 10.944 0.0473 -0.1203 -0.1893 13528TIP3 H197158 0.561 2.362 10.999 -0.9790 -0.3443 0.7522 13528TIP3 H297159 0.446 2.265 10.985 0.1479 -1.5205 -0.8047 13529TIP3 OH297160 0.516 11.189 11.993 0.1427 0.2219 0.0850 13529TIP3 H197161 0.599 11.145 12.012 -0.1553 -0.7925 -0.8505 13529TIP3 H297162 0.530 11.233 11.909 0.3141 1.6533 0.8291 13530TIP3 OH297163 7.594 4.008 10.230 -0.0677 0.0012 0.7091 13530TIP3 H197164 7.532 4.079 10.250 0.3780 0.2904 1.1044 13530TIP3 H297165 7.571 3.938 10.291 -0.4352 -0.1497 0.3974 13531TIP3 OH297166 1.390 5.366 12.346 -0.2973 0.1017 0.3497 13531TIP3 H197167 1.394 5.460 12.360 -0.9670 0.1205 0.4448 13531TIP3 H297168 1.348 5.331 12.425 -1.7940 -0.0601 -0.4806 13532TIP3 OH297169 0.301 6.363 11.117 0.6061 -0.0798 -0.4249 13532TIP3 H197170 0.216 6.321 11.102 1.3460 -2.2381 0.9501 13532TIP3 H297171 0.359 6.324 11.052 0.6533 1.1658 -1.1620 13533TIP3 OH297172 8.518 8.796 1.758 0.4398 0.0548 -0.1454 13533TIP3 H197173 8.459 8.870 1.764 -1.3277 -1.3775 1.5007 13533TIP3 H297174 8.554 8.786 1.846 2.0205 -0.0369 -0.7571 13534TIP3 OH297175 10.506 0.485 9.853 -0.6209 0.0938 -0.2199 13534TIP3 H197176 10.496 0.473 9.947 -2.2016 1.8909 -0.1070 13534TIP3 H297177 10.476 0.402 9.815 0.1891 -0.7006 0.8236 13535TIP3 OH297178 0.803 10.476 13.429 0.0316 0.6805 -1.0909 13535TIP3 H197179 0.754 10.491 13.510 -0.0153 -1.8176 -0.5956 13535TIP3 H297180 0.885 10.436 13.457 -0.0107 -0.2881 -2.2826 13536TIP3 OH297181 7.122 7.172 13.205 -0.4753 0.1319 0.1620 13536TIP3 H197182 7.184 7.245 13.205 0.0822 -0.3013 -1.5302 13536TIP3 H297183 7.124 7.139 13.295 0.1483 1.4455 0.6556 13537TIP3 OH297184 10.324 7.240 9.532 -0.6773 -0.0398 0.3033 13537TIP3 H197185 10.252 7.299 9.552 -1.0306 -0.6511 0.9018 13537TIP3 H297186 10.283 7.165 9.489 0.0030 0.9792 -2.2921 13538TIP3 OH297187 0.569 7.904 2.387 -0.9431 0.0406 0.2911 13538TIP3 H197188 0.638 7.882 2.325 -0.2087 0.4311 0.9666 13538TIP3 H297189 0.550 7.821 2.432 0.4355 0.3174 1.4384 13539TIP3 OH297190 6.898 5.881 13.540 0.3007 -0.8817 0.7333 13539TIP3 H197191 6.861 5.799 13.506 -1.0403 0.5639 -1.5772 13539TIP3 H297192 6.904 5.937 13.463 2.2529 0.8446 2.0551 13540TIP3 OH297193 5.522 10.716 10.042 -0.6154 -0.0217 -0.3136 13540TIP3 H197194 5.456 10.771 9.999 -1.1136 -0.7682 -0.5293 13540TIP3 H297195 5.578 10.685 9.970 -0.3426 0.1939 -0.1947 13541TIP3 OH297196 1.177 5.274 10.505 -0.0474 -0.6208 0.2072 13541TIP3 H197197 1.189 5.179 10.516 -1.2636 -0.5095 3.3858 13541TIP3 H297198 1.222 5.313 10.580 -2.2655 1.0968 0.7350 13542TIP3 OH297199 11.333 5.905 9.396 0.1061 -0.4213 -0.5559 13542TIP3 H197200 11.298 5.820 9.369 -0.1592 -1.1929 1.9284 13542TIP3 H297201 11.423 5.906 9.365 0.2638 -1.8463 -0.1835 13543TIP3 OH297202 9.580 5.721 12.449 0.3799 0.4250 -0.2178 13543TIP3 H197203 9.646 5.788 12.468 0.4733 0.4394 -0.5745 13543TIP3 H297204 9.601 5.649 12.508 -0.6082 1.2712 1.2038 13544TIP3 OH297205 11.201 2.866 1.811 -0.5245 -0.3235 0.5831 13544TIP3 H197206 11.141 2.930 1.774 -1.4681 -0.6761 1.4357 13544TIP3 H297207 11.268 2.853 1.744 -2.5837 -1.5733 -1.3891 13545TIP3 OH297208 4.324 11.424 10.990 -0.0456 -0.5211 0.6210 13545TIP3 H197209 4.266 11.361 11.032 -1.9479 1.7975 1.6570 13545TIP3 H297210 4.284 11.509 11.005 2.2458 0.9818 -0.9739 13546TIP3 OH297211 3.333 8.629 10.049 0.1534 -0.5786 0.0363 13546TIP3 H197212 3.387 8.556 10.078 -1.1599 -0.9935 1.6190 13546TIP3 H297213 3.280 8.652 10.126 -1.4772 0.1752 -1.2346 13547TIP3 OH297214 5.704 6.895 3.617 -0.1411 -0.1992 -0.1932 13547TIP3 H197215 5.619 6.865 3.584 0.0125 0.0287 -0.8012 13547TIP3 H297216 5.761 6.819 3.608 -0.2273 -0.2962 0.0475 13548TIP3 OH297217 6.948 10.278 11.381 0.2362 0.5149 -0.1673 13548TIP3 H197218 6.931 10.341 11.452 2.2152 -1.2377 2.0234 13548TIP3 H297219 6.954 10.194 11.426 0.6178 -0.8335 -2.6127 13549TIP3 OH297220 7.936 1.645 2.891 -0.5898 -0.0841 -0.1710 13549TIP3 H197221 7.882 1.654 2.970 0.1128 -1.8260 0.5616 13549TIP3 H297222 7.884 1.589 2.832 -0.0904 -0.8534 0.0946 13550TIP3 OH297223 5.270 9.025 12.620 -0.2713 0.2331 0.2785 13550TIP3 H197224 5.301 9.116 12.617 -2.3227 1.0560 1.8742 13550TIP3 H297225 5.183 9.028 12.580 -0.7651 -0.8248 1.2102 13551TIP3 OH297226 6.869 10.068 12.637 0.3518 -0.1416 0.5622 13551TIP3 H197227 6.928 10.099 12.705 0.8161 1.5612 -0.5533 13551TIP3 H297228 6.918 9.999 12.592 0.6607 -0.1794 0.9543 13552TIP3 OH297229 7.292 4.472 10.932 0.1521 0.2814 -0.0827 13552TIP3 H197230 7.347 4.526 10.988 1.7065 -1.8524 0.6110 13552TIP3 H297231 7.345 4.457 10.854 -1.3156 1.8360 -1.4283 13553TIP3 OH297232 7.567 9.906 10.905 -0.0017 0.0678 0.0522 13553TIP3 H197233 7.651 9.865 10.882 -0.4554 -0.4785 -0.6563 13553TIP3 H297234 7.560 9.894 11.000 -0.3613 -2.0011 -0.1861 13554TIP3 OH297235 8.215 2.778 0.204 -0.4804 0.0813 0.3487 13554TIP3 H197236 8.277 2.824 0.259 0.1016 0.3664 -0.5154 13554TIP3 H297237 8.252 2.690 0.192 0.2142 0.5101 -0.8444 13555TIP3 OH297238 1.267 4.833 10.740 0.4443 0.1513 -0.1192 13555TIP3 H197239 1.357 4.801 10.740 -0.1405 -1.6143 -0.4520 13555TIP3 H297240 1.236 4.818 10.829 -0.2486 -1.5656 -0.6072 13556TIP3 OH297241 5.755 10.985 11.532 -0.6848 -0.1627 0.1501 13556TIP3 H197242 5.733 10.902 11.491 -1.2080 -0.4132 0.9086 13556TIP3 H297243 5.671 11.024 11.555 -0.4146 -0.3297 1.5312 13557TIP3 OH297244 9.162 9.268 10.242 0.0955 -0.3692 -0.6047 13557TIP3 H197245 9.137 9.182 10.277 -0.8104 -0.7413 -2.0696 13557TIP3 H297246 9.205 9.249 10.158 -0.7878 0.6120 -1.3120 13558TIP3 OH297247 3.709 8.434 12.999 0.3344 -0.2549 -0.0154 13558TIP3 H197248 3.784 8.478 13.039 1.8717 -1.7298 -1.1790 13558TIP3 H297249 3.687 8.364 13.061 0.4127 -0.3032 -0.0424 13559TIP3 OH297250 2.824 11.338 12.217 -0.1937 -0.6895 -0.1798 13559TIP3 H197251 2.729 11.342 12.226 -0.2567 0.8800 -1.1293 13559TIP3 H297252 2.842 11.381 12.133 1.3423 -1.1565 -0.1307 13560TIP3 OH297253 10.689 5.582 10.988 -0.3080 -0.5998 -0.3445 13560TIP3 H197254 10.753 5.520 10.954 -1.6108 -1.4197 -1.4065 13560TIP3 H297255 10.710 5.590 11.081 -0.3356 -2.9776 -0.0852 13561TIP3 OH297256 1.875 11.488 3.094 0.8309 0.6241 0.6190 13561TIP3 H197257 1.842 11.538 3.019 -1.8219 -1.6350 0.0947 13561TIP3 H297258 1.856 11.544 3.169 1.3253 1.9220 -0.1781 13562TIP3 OH297259 5.481 1.755 1.397 0.8513 -0.3987 0.0891 13562TIP3 H197260 5.495 1.661 1.388 0.7269 -0.4102 0.0061 13562TIP3 H297261 5.501 1.775 1.488 -1.2617 -0.8786 0.7150 13563TIP3 OH297262 9.657 4.012 10.141 0.2050 0.5981 -0.2585 13563TIP3 H197263 9.562 4.019 10.134 -0.0854 1.1307 2.8907 13563TIP3 H297264 9.672 3.921 10.168 0.3931 1.0256 1.1371 13564TIP3 OH297265 1.628 4.013 0.269 0.3483 0.0483 0.6679 13564TIP3 H197266 1.535 4.019 0.287 -0.2050 2.6667 -2.1883 13564TIP3 H297267 1.646 3.920 0.263 -1.8194 -0.5468 2.2764 13565TIP3 OH297268 9.023 8.490 12.559 0.1365 -0.1846 -0.2218 13565TIP3 H197269 9.083 8.548 12.606 0.7594 -0.3382 -0.8053 13565TIP3 H297270 9.071 8.408 12.550 -0.9126 -0.9788 1.0086 13566TIP3 OH297271 2.721 1.745 0.625 0.2957 -0.1370 0.1422 13566TIP3 H197272 2.659 1.721 0.693 0.4886 0.5832 0.5896 13566TIP3 H297273 2.682 1.821 0.582 1.7257 1.6548 1.7722 13567TIP3 OH297274 11.031 1.091 9.934 0.2603 0.3417 -0.3398 13567TIP3 H197275 11.102 1.115 9.992 -0.3265 0.5395 0.3104 13567TIP3 H297276 11.023 1.165 9.873 -0.1428 0.8486 0.3153 13568TIP3 OH297277 6.471 9.467 10.196 -0.1229 -0.1807 -0.4390 13568TIP3 H197278 6.549 9.433 10.151 0.9334 0.3549 0.9198 13568TIP3 H297279 6.458 9.554 10.158 -0.0275 -0.2512 -0.6343 13569TIP3 OH297280 2.751 4.683 10.735 -0.0635 0.2784 -0.1028 13569TIP3 H197281 2.755 4.764 10.786 -0.5629 -0.0116 0.4138 13569TIP3 H297282 2.670 4.690 10.685 -0.2539 -0.0163 0.1565 13570TIP3 OH297283 2.592 6.169 12.389 0.2328 0.4255 0.0015 13570TIP3 H197284 2.560 6.118 12.462 -0.5459 1.0367 0.1033 13570TIP3 H297285 2.659 6.114 12.347 -0.4365 -0.5661 0.2300 13571TIP3 OH297286 2.876 6.637 8.993 -0.4072 -0.2383 -0.2510 13571TIP3 H197287 2.908 6.567 9.049 -0.7247 -0.1684 0.0182 13571TIP3 H297288 2.794 6.666 9.033 1.1186 2.2701 1.3607 13572TIP3 OH297289 10.260 5.345 9.252 0.1829 -0.1606 0.1472 13572TIP3 H197290 10.234 5.350 9.160 2.8483 0.5433 -0.6528 13572TIP3 H297291 10.210 5.272 9.287 -0.1408 -1.1299 -2.1386 13573TIP3 OH297292 8.451 5.449 0.024 -0.0735 -0.6080 -0.2186 13573TIP3 H197293 8.395 5.523 0.051 1.4250 -0.1773 2.0139 13573TIP3 H297294 8.404 5.371 0.055 -0.6320 -0.4372 -0.6272 13574TIP3 OH297295 8.579 8.578 9.042 0.2954 -0.3699 0.4399 13574TIP3 H197296 8.485 8.589 9.052 0.0381 -0.2573 -1.6645 13574TIP3 H297297 8.592 8.484 9.034 0.3305 -0.3631 0.4199 13575TIP3 OH297298 11.443 9.754 2.632 0.2687 -0.0821 0.0821 13575TIP3 H197299 11.386 9.677 2.637 0.3266 -0.0438 2.2230 13575TIP3 H297300 11.390 9.826 2.666 1.0901 0.2616 0.6638 13576TIP3 OH297301 7.563 10.041 11.166 0.1677 -0.1776 0.2679 13576TIP3 H197302 7.624 10.085 11.107 0.5542 -0.0518 0.7550 13576TIP3 H297303 7.593 10.064 11.254 0.4538 -1.5149 0.5462 13577TIP3 OH297304 10.738 3.130 10.120 -0.0180 0.5901 0.2975 13577TIP3 H197305 10.673 3.061 10.108 0.1986 0.4235 0.0799 13577TIP3 H297306 10.811 3.087 10.165 -0.0464 0.7714 0.5210 13578TIP3 OH297307 8.373 8.271 10.391 0.3748 0.3603 0.5690 13578TIP3 H197308 8.361 8.206 10.459 0.2849 1.4202 1.6056 13578TIP3 H297309 8.466 8.264 10.366 1.2542 1.9905 3.0197 13579TIP3 OH297310 3.782 10.392 0.900 -0.2723 0.1501 0.4660 13579TIP3 H197311 3.823 10.441 0.829 -0.9089 1.7782 1.1637 13579TIP3 H297312 3.704 10.443 0.922 -1.1440 -1.3668 1.0410 13580TIP3 OH297313 9.623 4.071 8.722 -0.4771 -0.4509 -0.0625 13580TIP3 H197314 9.654 4.008 8.657 -0.0852 -1.3734 0.9689 13580TIP3 H297315 9.542 4.033 8.756 -0.1949 -0.4485 0.6282 13581TIP3 OH297316 6.114 8.258 9.974 0.1850 -0.4090 -0.3077 13581TIP3 H197317 6.091 8.212 9.893 0.8928 -0.4719 -0.4854 13581TIP3 H297318 6.179 8.202 10.016 0.9338 0.3234 -0.4429 13582TIP3 OH297319 9.219 9.590 9.200 0.3549 0.0532 -0.5158 13582TIP3 H197320 9.239 9.678 9.232 -2.0754 0.1909 0.8166 13582TIP3 H297321 9.298 9.564 9.151 1.3836 2.6763 -0.3982 13583TIP3 OH297322 2.726 5.093 9.315 0.0816 -0.1370 0.2922 13583TIP3 H197323 2.783 5.093 9.238 0.4548 2.1450 0.4787 13583TIP3 H297324 2.785 5.110 9.388 -0.6566 1.2202 0.6123 13584TIP3 OH297325 1.444 6.125 11.453 0.4388 0.4707 -0.6572 13584TIP3 H197326 1.475 6.201 11.501 1.2822 -0.0973 -0.2728 13584TIP3 H297327 1.397 6.161 11.378 1.6312 1.3799 -0.9921 13585TIP3 OH297328 0.671 0.410 1.668 0.0502 0.3152 0.1854 13585TIP3 H197329 0.627 0.471 1.610 -0.6161 1.0972 1.4682 13585TIP3 H297330 0.650 0.323 1.633 -0.6444 0.7521 -0.5060 13586TIP3 OH297331 10.750 10.161 10.581 0.2041 -0.1964 0.6244 13586TIP3 H197332 10.757 10.230 10.647 0.6134 1.6853 -1.2689 13586TIP3 H297333 10.667 10.179 10.536 -0.0664 -1.4310 0.5985 13587TIP3 OH297334 8.722 9.890 11.170 0.5130 0.2188 0.1966 13587TIP3 H197335 8.758 9.815 11.123 1.4951 0.5599 0.3654 13587TIP3 H297336 8.776 9.964 11.141 0.3225 0.6473 0.9164 13588TIP3 OH297337 7.292 8.812 4.246 0.4230 -0.0411 -0.3055 13588TIP3 H197338 7.360 8.823 4.181 1.1133 -1.1522 0.2025 13588TIP3 H297339 7.297 8.890 4.300 0.2176 0.6228 -1.2257 13589TIP3 OH297340 10.279 3.478 9.602 0.3190 0.1833 0.0763 13589TIP3 H197341 10.303 3.507 9.514 -2.0664 -0.8012 -0.9829 13589TIP3 H297342 10.278 3.383 9.597 -0.8299 0.1354 0.8635 13590TIP3 OH297343 2.267 9.880 10.742 -0.0535 0.0179 -0.4475 13590TIP3 H197344 2.330 9.922 10.800 0.2105 1.0041 -1.4135 13590TIP3 H297345 2.188 9.932 10.750 0.3542 0.9308 -1.8477 13591TIP3 OH297346 2.941 3.323 0.141 0.6197 -0.1504 0.1950 13591TIP3 H197347 2.970 3.269 0.068 -0.5183 -0.3614 -0.1173 13591TIP3 H297348 2.875 3.270 0.185 -0.0333 0.7108 0.2838 13592TIP3 OH297349 1.078 4.698 9.468 0.1628 -0.6179 0.4472 13592TIP3 H197350 0.983 4.686 9.457 0.0320 0.5867 0.0938 13592TIP3 H297351 1.092 4.685 9.562 -0.0193 -2.7469 0.2317 13593TIP3 OH297352 11.262 7.028 10.556 0.4158 0.1831 -0.4199 13593TIP3 H197353 11.215 7.007 10.475 1.4397 -0.3293 -0.9157 13593TIP3 H297354 11.239 7.119 10.575 -0.6770 -0.0300 -0.6930 13594TIP3 OH297355 10.358 1.641 10.199 -0.6415 -0.3759 1.2181 13594TIP3 H197356 10.367 1.697 10.122 0.2115 1.6539 2.7077 13594TIP3 H297357 10.368 1.552 10.165 1.7785 0.5256 -0.7696 13595TIP3 OH297358 10.232 9.289 1.385 -0.1397 -0.0404 -0.8171 13595TIP3 H197359 10.287 9.219 1.419 -2.0438 -1.7706 -1.1467 13595TIP3 H297360 10.238 9.358 1.451 -0.0038 -1.4240 0.6834 13596TIP3 OH297361 0.341 11.241 8.619 -0.2689 -0.0271 -0.3393 13596TIP3 H197362 0.424 11.266 8.659 -1.2002 3.3688 -0.1626 13596TIP3 H297363 0.292 11.198 8.690 1.7050 -3.4597 -0.8393 13597TIP3 OH297364 10.026 6.537 13.633 0.3289 -0.0948 0.2677 13597TIP3 H197365 10.006 6.624 13.599 1.1533 0.2615 0.6662 13597TIP3 H297366 10.031 6.481 13.555 -0.4664 0.1410 0.0300 13598TIP3 OH297367 6.059 6.066 0.891 0.0266 0.2887 -0.3452 13598TIP3 H197368 5.979 6.043 0.844 -0.0878 -0.7205 0.3003 13598TIP3 H297369 6.128 6.059 0.826 -0.2214 -0.3434 -0.5493 13599TIP3 OH297370 10.854 10.193 2.516 -0.5431 0.2036 0.6100 13599TIP3 H197371 10.792 10.179 2.588 -2.4604 -2.3291 -1.3395 13599TIP3 H297372 10.902 10.111 2.509 -1.6074 -0.2735 -1.9923 13600TIP3 OH297373 5.066 6.771 1.321 -0.1216 0.2081 -0.6250 13600TIP3 H197374 5.154 6.748 1.294 -0.2439 0.9284 -1.7183 13600TIP3 H297375 5.009 6.714 1.269 -0.3019 -0.7123 0.5470 13601TIP3 OH297376 7.423 8.956 11.153 0.0471 0.1792 -0.3181 13601TIP3 H197377 7.468 8.898 11.092 -0.1854 0.1805 -0.4934 13601TIP3 H297378 7.380 9.021 11.097 -1.3611 -0.6508 -0.2488 13602TIP3 OH297379 6.429 10.391 11.991 -0.4382 0.1070 -0.5061 13602TIP3 H197380 6.524 10.388 12.001 -0.5083 -0.1104 0.0923 13602TIP3 H297381 6.412 10.477 11.952 0.0473 -0.0741 -1.1369 13603TIP3 OH297382 1.949 6.184 8.235 1.0984 -0.7049 -0.1885 13603TIP3 H197383 1.950 6.126 8.311 0.2605 2.2987 2.3492 13603TIP3 H297384 1.870 6.159 8.187 1.5175 -2.5361 0.0236 13604TIP3 OH297385 9.751 9.761 4.808 0.5127 -0.1198 -0.2510 13604TIP3 H197386 9.719 9.817 4.737 -0.6695 -0.8792 -0.3354 13604TIP3 H297387 9.677 9.706 4.831 1.5059 -1.3562 0.1348 13605TIP3 OH297388 9.836 1.075 2.753 -0.3436 0.4514 0.6154 13605TIP3 H197389 9.831 1.135 2.679 -1.8255 0.0195 0.3323 13605TIP3 H297390 9.766 1.103 2.812 -0.1209 -0.1062 1.1622 13606TIP3 OH297391 6.959 3.504 0.841 -0.6894 -0.4706 -0.3824 13606TIP3 H197392 7.021 3.483 0.911 0.4390 0.7850 -0.9615 13606TIP3 H297393 7.001 3.473 0.761 -0.5907 0.7757 -0.8356 13607TIP3 OH297394 1.342 8.377 0.518 -0.2181 0.1835 0.1877 13607TIP3 H197395 1.360 8.421 0.601 -0.7672 0.2514 0.2742 13607TIP3 H297396 1.266 8.423 0.482 0.5361 0.7192 -0.7748 13608TIP3 OH297397 1.386 2.988 12.162 0.6436 0.3494 -0.0944 13608TIP3 H197398 1.401 3.061 12.101 1.5193 1.5938 1.5127 13608TIP3 H297399 1.293 2.992 12.182 1.0577 2.7422 1.8899 13609TIP3 OH297400 6.362 7.037 2.938 0.0632 0.6774 -0.1680 13609TIP3 H197401 6.346 7.053 2.845 -0.0920 0.9723 -0.0907 13609TIP3 H297402 6.435 7.094 2.961 -0.9447 1.8328 0.2746 13610TIP3 OH297403 1.409 3.275 11.531 -0.4944 0.7856 0.2285 13610TIP3 H197404 1.341 3.226 11.484 0.0547 2.0915 -2.0832 13610TIP3 H297405 1.485 3.271 11.473 0.1251 2.7982 0.8217 13611TIP3 OH297406 1.279 7.604 10.926 -0.2649 0.4298 -0.4074 13611TIP3 H197407 1.272 7.658 11.004 -1.4792 0.8153 -0.7675 13611TIP3 H297408 1.359 7.553 10.939 -0.2665 0.7420 0.9184 13612TIP3 OH297409 1.906 4.004 10.908 -0.0425 -0.3585 0.5387 13612TIP3 H197410 1.886 4.097 10.895 1.7123 -0.1085 -0.7015 13612TIP3 H297411 1.978 4.003 10.970 -0.4763 -0.9562 1.0492 13613TIP3 OH297412 8.894 1.311 0.679 -0.0466 -0.5418 -0.3088 13613TIP3 H197413 8.958 1.243 0.658 0.5984 0.5737 -2.2579 13613TIP3 H297414 8.839 1.318 0.601 0.3368 1.5989 -0.4480 13614TIP3 OH297415 2.837 9.437 2.628 0.6112 -0.0458 0.4398 13614TIP3 H197416 2.884 9.354 2.628 2.1488 0.7241 -1.7250 13614TIP3 H297417 2.769 9.428 2.562 0.5972 0.3170 0.3987 13615TIP3 OH297418 4.064 3.345 12.793 -0.2449 -0.7804 0.2571 13615TIP3 H197419 4.127 3.416 12.783 -0.9639 -0.1540 0.1104 13615TIP3 H297420 4.117 3.265 12.791 0.4694 -0.2954 -0.5119 13616TIP3 OH297421 2.466 1.121 11.110 -0.3815 -0.0903 -0.5530 13616TIP3 H197422 2.423 1.204 11.090 1.4951 0.6754 -1.5987 13616TIP3 H297423 2.526 1.107 11.037 0.0329 -1.9063 0.0876 13617TIP3 OH297424 4.448 4.282 12.034 0.0707 0.5236 0.1427 13617TIP3 H197425 4.353 4.273 12.035 0.2272 -1.3913 0.5484 13617TIP3 H297426 4.464 4.368 12.075 -1.4127 0.1425 1.6477 13618TIP3 OH297427 1.423 11.089 2.033 -0.2981 0.6512 0.4544 13618TIP3 H197428 1.385 11.129 1.956 -1.3214 -0.2472 0.4652 13618TIP3 H297429 1.349 11.074 2.092 0.4034 0.9536 1.4499 13619TIP3 OH297430 0.928 5.146 0.077 -0.6330 0.0881 0.2677 13619TIP3 H197431 0.945 5.054 0.097 -1.4328 0.2265 1.7677 13619TIP3 H297432 0.975 5.162 -0.004 1.4884 -1.0225 1.1858 13620TIP3 OH297433 9.893 2.074 11.692 -0.5490 0.0958 0.5873 13620TIP3 H197434 9.837 2.002 11.720 -0.9304 -0.1380 -0.6771 13620TIP3 H297435 9.933 2.042 11.611 -0.4832 1.1770 0.1818 13621TIP3 OH297436 10.694 9.405 12.894 -0.1821 -0.2413 -0.0675 13621TIP3 H197437 10.658 9.435 12.977 0.4506 0.7518 -0.1431 13621TIP3 H297438 10.663 9.315 12.886 1.2430 -1.0099 2.1290 13622TIP3 OH297439 5.060 6.201 0.661 -0.3346 -0.4231 -0.5031 13622TIP3 H197440 5.120 6.200 0.736 0.6469 2.7773 -1.0739 13622TIP3 H297441 5.005 6.278 0.676 -1.4608 -0.8744 -2.1015 13623TIP3 OH297442 1.133 5.857 13.018 0.2165 -0.0440 0.0271 13623TIP3 H197443 1.057 5.854 12.959 1.1926 -1.3828 -1.2411 13623TIP3 H297444 1.095 5.866 13.105 -1.3960 -0.3389 -0.6070 13624TIP3 OH297445 4.705 11.597 9.880 -0.7002 -0.1021 0.0838 13624TIP3 H197446 4.769 11.669 9.879 -2.8345 1.9831 -2.4049 13624TIP3 H297447 4.758 11.518 9.893 1.9434 1.7502 1.5576 13625TIP3 OH297448 1.322 4.871 9.652 -0.1852 0.1304 -0.4063 13625TIP3 H197449 1.251 4.892 9.591 0.0821 -2.1436 -1.6054 13625TIP3 H297450 1.321 4.775 9.657 2.0071 0.1128 0.5232 13626TIP3 OH297451 7.626 4.988 0.509 -0.4564 0.1162 0.4180 13626TIP3 H197452 7.575 5.061 0.544 1.2471 0.8691 1.4088 13626TIP3 H297453 7.683 5.027 0.443 -1.7581 -0.8775 -1.3944 13627TIP3 OH297454 9.069 10.879 3.561 -0.0459 -0.2306 -0.4827 13627TIP3 H197455 9.089 10.805 3.504 -2.0852 0.4971 -2.2834 13627TIP3 H297456 8.988 10.916 3.525 -0.3888 1.4373 1.7877 13628TIP3 OH297457 7.354 7.730 10.431 -0.2270 0.4845 -0.3832 13628TIP3 H197458 7.332 7.729 10.525 -2.1682 0.7441 -0.7791 13628TIP3 H297459 7.382 7.819 10.414 0.8431 0.2489 0.0800 13629TIP3 OH297460 10.288 0.487 11.012 0.2767 -0.1108 -0.4157 13629TIP3 H197461 10.361 0.431 11.038 1.2109 -0.5698 -3.6169 13629TIP3 H297462 10.319 0.576 11.028 -0.0775 -0.3313 1.8995 13630TIP3 OH297463 9.753 7.493 4.059 0.2543 0.3828 -0.1107 13630TIP3 H197464 9.829 7.455 4.103 -0.1417 -0.0644 0.2032 13630TIP3 H297465 9.734 7.573 4.109 0.3678 0.3617 -0.0347 13631TIP3 OH297466 5.201 4.036 11.372 0.2312 0.3101 0.2260 13631TIP3 H197467 5.261 4.067 11.304 0.2194 -1.2412 -0.5535 13631TIP3 H297468 5.238 3.953 11.400 -1.3345 -0.5143 -0.0236 13632TIP3 OH297469 10.877 5.183 0.010 -0.4248 -0.3234 0.7156 13632TIP3 H197470 10.895 5.188 0.103 0.4395 -0.5548 0.5734 13632TIP3 H297471 10.799 5.128 0.003 -0.5654 -0.2042 1.3041 13633TIP3 OH297472 4.826 5.396 12.482 -0.5922 -0.0726 0.1683 13633TIP3 H197473 4.897 5.334 12.500 -1.3431 -0.6709 1.1311 13633TIP3 H297474 4.777 5.356 12.410 2.1901 2.1429 -3.3042 13634TIP3 OH297475 2.886 8.911 4.677 -0.7274 -0.4377 -0.1560 13634TIP3 H197476 2.930 8.995 4.682 -0.2864 -0.6548 -0.3275 13634TIP3 H297477 2.947 8.849 4.717 -0.3414 -0.9463 -1.5055 13635TIP3 OH297478 3.571 0.929 11.538 -0.0797 -0.3116 -0.0882 13635TIP3 H197479 3.654 0.898 11.576 -0.8513 -1.9029 0.3786 13635TIP3 H297480 3.597 0.995 11.474 1.7216 -2.1993 -1.4168 13636TIP3 OH297481 11.367 9.384 8.743 -0.1719 -0.1739 0.2058 13636TIP3 H197482 11.304 9.360 8.675 -0.3353 -1.0922 0.6621 13636TIP3 H297483 11.383 9.477 8.730 0.0693 -0.3998 -1.3153 13637TIP3 OH297484 11.207 8.773 2.042 0.0479 -0.1304 0.3580 13637TIP3 H197485 11.158 8.854 2.029 -0.0898 -0.3582 -0.6263 13637TIP3 H297486 11.189 8.748 2.132 1.1139 1.6090 1.0882 13638TIP3 OH297487 5.980 4.358 9.641 -0.4296 -0.0622 0.5237 13638TIP3 H197488 5.909 4.384 9.583 -0.3387 0.2199 0.5378 13638TIP3 H297489 6.053 4.338 9.583 -0.5521 -0.4662 0.5011 13639TIP3 OH297490 3.189 3.339 13.162 -0.3656 -0.5578 0.8350 13639TIP3 H197491 3.149 3.265 13.116 -1.7069 1.5395 -1.6758 13639TIP3 H297492 3.115 3.395 13.186 0.7291 1.4491 -0.1910 13640TIP3 OH297493 3.400 3.649 8.377 0.6332 0.2687 0.1159 13640TIP3 H197494 3.470 3.640 8.313 1.4834 0.3555 1.0162 13640TIP3 H297495 3.407 3.740 8.408 1.5122 -0.3136 1.7506 13641TIP3 OH297496 9.394 8.064 1.983 -0.4877 0.5962 0.3003 13641TIP3 H197497 9.472 8.009 1.973 -1.3401 -0.3161 -1.8760 13641TIP3 H297498 9.422 8.133 2.044 1.9659 0.2091 -0.2593 13642TIP3 OH297499 8.290 2.150 12.829 -0.3593 0.1053 -0.4925 13642TIP3 H197500 8.296 2.222 12.765 0.4353 -0.8178 -1.4889 13642TIP3 H297501 8.380 2.139 12.861 -0.1672 -1.3889 -1.4495 13643TIP3 OH297502 9.422 0.574 12.357 -0.1046 -0.0783 -0.1416 13643TIP3 H197503 9.421 0.578 12.453 1.8465 -0.9749 -0.0363 13643TIP3 H297504 9.380 0.656 12.329 1.6125 1.4867 1.5183 13644TIP3 OH297505 5.851 7.046 12.417 0.3201 0.5241 -0.0388 13644TIP3 H197506 5.875 7.136 12.439 0.4419 0.0599 1.9985 13644TIP3 H297507 5.887 7.032 12.330 2.5919 1.6505 0.6208 13645TIP3 OH297508 6.242 10.015 8.298 -0.0293 -0.1132 0.9585 13645TIP3 H197509 6.166 10.072 8.287 1.0914 1.7791 2.3579 13645TIP3 H297510 6.222 9.962 8.375 -0.2967 -0.2592 0.7891 13646TIP3 OH297511 6.531 7.857 3.294 0.0444 -0.3185 -0.1606 13646TIP3 H197512 6.499 7.850 3.204 -0.7445 0.7513 0.0237 13646TIP3 H297513 6.612 7.907 3.286 1.9036 -3.1335 -0.6417 13647TIP3 OH297514 1.709 11.277 10.133 0.3481 0.0380 -0.0801 13647TIP3 H197515 1.774 11.215 10.099 0.1535 -0.5947 0.6726 13647TIP3 H297516 1.759 11.333 10.193 0.4249 0.2964 -0.3835 13648TIP3 OH297517 9.175 4.553 3.206 0.0569 0.5062 0.1751 13648TIP3 H197518 9.233 4.491 3.161 2.0298 1.9482 0.6055 13648TIP3 H297519 9.122 4.592 3.137 -0.0115 -0.4248 -0.3096 13649TIP3 OH297520 3.097 11.563 10.476 0.0887 0.5516 0.2119 13649TIP3 H197521 3.185 11.596 10.458 -0.4977 2.1876 0.2265 13649TIP3 H297522 3.053 11.562 10.390 0.0436 -0.0442 0.2379 13650TIP3 OH297523 2.086 7.096 3.434 0.3367 -0.3073 0.2519 13650TIP3 H197524 2.060 7.117 3.345 -0.3397 -1.5623 0.1408 13650TIP3 H297525 2.068 7.002 3.444 0.4500 -0.2059 1.6828 13651TIP3 OH297526 11.616 8.260 1.506 0.2760 0.2086 -0.5965 13651TIP3 H197527 11.593 8.182 1.456 -0.0650 -1.0803 1.4520 13651TIP3 H297528 11.602 8.333 1.445 0.2903 -1.2718 -2.4652 13652TIP3 OH297529 9.687 9.162 10.653 0.5134 0.0455 0.8286 13652TIP3 H197530 9.749 9.092 10.674 0.8854 -0.4331 -1.5603 13652TIP3 H297531 9.742 9.234 10.621 -0.0738 -0.1728 -0.7641 13653TIP3 OH297532 4.368 9.393 1.671 0.0167 -0.3110 0.2409 13653TIP3 H197533 4.306 9.457 1.705 1.8068 0.3147 2.6363 13653TIP3 H297534 4.425 9.443 1.612 0.1464 -0.1746 0.4824 13654TIP3 OH297535 8.611 9.113 0.615 0.3356 0.0891 0.3651 13654TIP3 H197536 8.547 9.086 0.681 0.8155 -0.3466 0.6695 13654TIP3 H297537 8.586 9.202 0.592 -1.0520 -0.4758 -0.3722 13655TIP3 OH297538 2.657 7.508 10.851 0.2190 0.3271 0.0171 13655TIP3 H197539 2.740 7.471 10.822 0.3808 -0.1193 1.0279 13655TIP3 H297540 2.618 7.545 10.771 0.1152 -1.8632 -1.0138 13656TIP3 OH297541 2.814 3.841 12.301 0.0271 0.1979 -0.2696 13656TIP3 H197542 2.796 3.747 12.305 1.5882 -0.0700 1.5126 13656TIP3 H297543 2.754 3.873 12.233 -2.8755 -1.5170 1.2606 13657TIP3 OH297544 7.911 3.370 12.106 0.6043 0.1723 -0.3536 13657TIP3 H197545 7.879 3.410 12.026 -0.3633 -0.0974 -0.1184 13657TIP3 H297546 7.913 3.442 12.170 1.4930 0.4143 -0.6314 13658TIP3 OH297547 10.343 8.922 0.858 -0.0804 0.2073 -0.8091 13658TIP3 H197548 10.299 8.886 0.936 1.0088 -0.0540 -0.2877 13658TIP3 H297549 10.329 9.017 0.864 1.6663 0.4407 0.8556 13659TIP3 OH297550 3.010 8.616 10.569 -0.2420 0.1071 -0.6569 13659TIP3 H197551 2.975 8.577 10.489 -1.6578 0.7072 -0.3558 13659TIP3 H297552 3.027 8.708 10.546 1.3194 -0.1952 -0.8342 13660TIP3 OH297553 9.211 5.791 11.513 0.6465 0.5169 -0.2397 13660TIP3 H197554 9.281 5.811 11.576 0.2396 2.4729 -0.3551 13660TIP3 H297555 9.159 5.871 11.508 -0.7171 -0.3850 -1.3232 13661TIP3 OH297556 3.870 1.395 1.072 -0.1745 -0.8462 -0.8135 13661TIP3 H197557 3.908 1.325 1.019 0.0340 -1.2845 -0.1028 13661TIP3 H297558 3.942 1.456 1.087 -0.3499 -0.4931 -1.4123 13662TIP3 OH297559 9.700 8.340 10.968 0.1442 0.2067 -0.2689 13662TIP3 H197560 9.649 8.259 10.970 -1.2199 1.0430 0.8204 13662TIP3 H297561 9.782 8.317 11.012 -0.0048 -0.7231 -0.4606 13663TIP3 OH297562 3.256 10.786 0.671 0.0098 0.0285 -0.1301 13663TIP3 H197563 3.292 10.760 0.756 0.0150 -0.8309 -0.3928 13663TIP3 H297564 3.318 10.751 0.607 -1.4901 -1.8956 -0.6161 13664TIP3 OH297565 3.602 4.369 10.066 -0.4522 0.0991 -0.0173 13664TIP3 H197566 3.540 4.396 10.134 0.7230 1.0144 0.7506 13664TIP3 H297567 3.548 4.331 9.997 -1.7297 -0.4174 1.2176 13665TIP3 OH297568 10.009 6.009 13.519 0.3338 -0.7184 0.5310 13665TIP3 H197569 10.039 6.014 13.428 -1.6201 0.3120 -0.1077 13665TIP3 H297570 9.977 6.097 13.538 1.7396 -0.5801 2.6458 13666TIP3 OH297571 5.826 8.877 8.780 -0.4298 0.4332 -0.8882 13666TIP3 H197572 5.864 8.958 8.812 -0.2203 0.0861 -0.2420 13666TIP3 H297573 5.739 8.901 8.749 -0.4672 0.8511 -0.4634 13667TIP3 OH297574 4.984 3.476 10.166 -0.7785 0.5529 -0.0758 13667TIP3 H197575 4.933 3.395 10.168 0.6336 -0.3654 0.0307 13667TIP3 H297576 4.927 3.540 10.123 -2.0469 -0.3922 0.1498 13668TIP3 OH297577 10.292 7.809 8.902 0.5087 -0.0835 -0.0743 13668TIP3 H197578 10.378 7.824 8.940 -0.5898 1.3024 2.1107 13668TIP3 H297579 10.286 7.872 8.830 0.9193 0.6634 0.5196 13669TIP3 OH297580 9.879 11.274 8.278 0.4920 0.2867 0.2381 13669TIP3 H197581 9.904 11.190 8.315 0.6485 0.0244 -0.4352 13669TIP3 H297582 9.917 11.273 8.189 -1.9288 -0.1383 -0.8661 13670TIP3 OH297583 11.604 4.979 10.701 0.1496 0.2526 -0.7612 13670TIP3 H197584 11.673 4.953 10.639 -0.0055 1.6200 -1.5516 13670TIP3 H297585 11.525 4.983 10.648 0.0973 1.8914 -0.6188 13671TIP3 OH297586 0.949 10.067 11.699 -0.0660 -0.2971 -0.3356 13671TIP3 H197587 0.875 10.102 11.748 0.1452 1.3293 -1.1340 13671TIP3 H297588 0.944 9.972 11.713 -1.8736 -0.1538 0.1961 13672TIP3 OH297589 0.074 9.227 9.380 -0.0222 -0.0191 0.1440 13672TIP3 H197590 0.102 9.197 9.293 -2.1821 -1.2120 -0.1954 13672TIP3 H297591 0.148 9.207 9.437 0.9090 -0.4748 -1.1742 13673TIP3 OH297592 7.675 10.340 8.963 0.6621 -0.2934 -0.3473 13673TIP3 H197593 7.679 10.253 9.003 -2.9502 0.4691 2.1423 13673TIP3 H297594 7.632 10.326 8.879 -0.9489 -0.8454 0.5356 13674TIP3 OH297595 2.282 9.462 0.827 0.3187 0.7351 -0.0892 13674TIP3 H197596 2.345 9.512 0.880 0.8515 -0.4798 0.4565 13674TIP3 H297597 2.295 9.371 0.854 -0.1733 0.2148 -1.5410 13675TIP3 OH297598 7.907 8.144 13.052 0.5557 0.2986 0.4225 13675TIP3 H197599 7.991 8.185 13.032 0.6543 -0.4314 -0.7814 13675TIP3 H297600 7.842 8.213 13.038 0.8063 0.3594 -0.5350 13676TIP3 OH297601 7.838 7.386 9.493 0.1383 -0.0140 -0.0658 13676TIP3 H197602 7.761 7.405 9.439 -0.2512 0.4737 0.6456 13676TIP3 H297603 7.808 7.318 9.554 0.1899 0.3504 0.3731 13677TIP3 OH297604 2.990 7.021 12.396 0.6572 -0.4738 -0.5972 13677TIP3 H197605 3.019 6.967 12.470 -0.4577 -0.3813 -0.0725 13677TIP3 H297606 2.970 7.106 12.436 -1.8977 -0.9977 -0.6021 13678TIP3 OH297607 9.009 5.827 9.464 0.2879 -0.2385 -0.0288 13678TIP3 H197608 8.917 5.823 9.437 0.1479 0.3893 0.3454 13678TIP3 H297609 9.010 5.888 9.537 1.0555 -0.0022 -0.2297 13679TIP3 OH297610 4.722 0.544 2.501 -0.2059 0.0050 -0.1168 13679TIP3 H197611 4.631 0.528 2.523 -0.1801 -1.8159 -1.0836 13679TIP3 H297612 4.740 0.482 2.430 1.1569 1.8777 -1.5078 13680TIP3 OH297613 1.546 5.359 4.400 0.8073 0.4361 -0.2181 13680TIP3 H197614 1.479 5.412 4.444 0.0879 -1.3558 0.9326 13680TIP3 H297615 1.573 5.295 4.466 0.6212 -1.5508 -1.9859 13681TIP3 OH297616 8.978 9.794 12.134 0.0151 0.3004 0.6301 13681TIP3 H197617 8.911 9.821 12.196 -1.5223 0.9832 -1.2355 13681TIP3 H297618 8.941 9.812 12.048 2.0140 -0.6892 -0.5339 13682TIP3 OH297619 1.273 6.055 11.175 0.2221 -0.3544 -0.4276 13682TIP3 H197620 1.231 6.135 11.209 -0.3011 0.0247 -1.8704 13682TIP3 H297621 1.217 5.984 11.206 0.5356 -0.1489 0.6390 13683TIP3 OH297622 8.337 1.660 1.452 0.0761 -0.6542 -0.2085 13683TIP3 H197623 8.360 1.644 1.544 1.0795 -1.5129 -0.5953 13683TIP3 H297624 8.298 1.578 1.422 -1.8888 0.1766 -0.0964 13684TIP3 OH297625 0.100 2.828 11.746 0.7446 0.1527 0.2187 13684TIP3 H197626 0.056 2.862 11.668 -0.8891 0.2331 1.1290 13684TIP3 H297627 0.104 2.902 11.806 -0.5023 -0.5617 1.2319 13685TIP3 OH297628 1.853 5.009 8.702 0.2990 -0.2532 0.6911 13685TIP3 H197629 1.805 4.940 8.657 -0.9704 0.6095 0.6570 13685TIP3 H297630 1.816 5.090 8.667 1.1386 0.4458 1.3698 13686TIP3 OH297631 5.730 2.625 1.361 0.0720 -0.1053 -0.1729 13686TIP3 H197632 5.803 2.578 1.401 0.0065 0.8145 1.0786 13686TIP3 H297633 5.744 2.614 1.267 2.2638 0.6734 -0.0065 13687TIP3 OH297634 11.559 10.808 10.552 -0.6460 -0.0335 0.5414 13687TIP3 H197635 11.561 10.903 10.567 0.2253 0.1254 -0.4989 13687TIP3 H297636 11.480 10.794 10.499 1.0456 0.6470 -2.4028 13688TIP3 OH297637 5.942 1.191 10.993 0.5712 0.3047 0.1092 13688TIP3 H197638 6.017 1.238 11.029 0.3398 1.6105 -1.0401 13688TIP3 H297639 5.981 1.119 10.943 0.9505 -0.3613 1.3201 13689TIP3 OH297640 9.816 8.762 13.128 -0.5560 -0.2430 0.1709 13689TIP3 H197641 9.778 8.682 13.092 1.2821 -1.2016 0.2270 13689TIP3 H297642 9.830 8.818 13.051 -2.0397 0.1417 0.1578 13690TIP3 OH297643 9.932 6.887 11.103 0.7432 0.1275 0.6158 13690TIP3 H197644 9.950 6.955 11.039 1.0221 1.2893 1.8793 13690TIP3 H297645 10.009 6.887 11.160 0.9925 -1.6365 0.3387 13691TIP3 OH297646 6.528 3.804 2.734 0.7308 0.9456 -0.1337 13691TIP3 H197647 6.613 3.832 2.769 1.0508 -2.2370 2.1701 13691TIP3 H297648 6.548 3.722 2.687 -0.9501 0.4660 -0.0612 13692TIP3 OH297649 8.697 7.192 11.388 -0.0450 0.2602 -0.0931 13692TIP3 H197650 8.637 7.171 11.459 -0.5127 -0.7413 -0.7570 13692TIP3 H297651 8.681 7.284 11.369 -0.3148 0.3858 0.7218 13693TIP3 OH297652 5.097 8.749 13.118 0.2107 1.1626 -0.3704 13693TIP3 H197653 5.094 8.686 13.046 0.6109 -1.7793 1.9614 13693TIP3 H297654 5.007 8.753 13.150 0.4986 0.2095 0.6444 13694TIP3 OH297655 0.040 6.216 10.972 -0.0897 0.6645 0.6637 13694TIP3 H197656 0.073 6.254 10.890 -0.9539 0.2330 0.1044 13694TIP3 H297657 0.081 6.130 10.976 0.3297 0.8695 0.9437 13695TIP3 OH297658 4.126 7.483 8.737 -0.2457 -0.0244 0.6154 13695TIP3 H197659 4.090 7.415 8.681 -0.0810 0.0684 0.3956 13695TIP3 H297660 4.213 7.451 8.760 -0.7930 -0.6788 1.8870 13696TIP3 OH297661 5.784 8.301 1.985 -0.2275 0.1091 -0.7665 13696TIP3 H197662 5.786 8.339 1.897 -0.9884 2.0781 0.0024 13696TIP3 H297663 5.785 8.377 2.043 -0.5444 -1.1240 0.9165 13697TIP3 OH297664 6.524 2.221 12.312 -0.2647 -0.2252 0.5812 13697TIP3 H197665 6.589 2.175 12.365 -1.4358 -0.8795 1.5290 13697TIP3 H297666 6.459 2.252 12.375 -0.8957 0.3568 -0.3237 13698TIP3 OH297667 11.454 0.291 11.502 -0.2826 0.3228 -0.6711 13698TIP3 H197668 11.369 0.259 11.471 -0.4247 -1.0618 0.9530 13698TIP3 H297669 11.509 0.292 11.424 -2.1844 2.8961 -2.1102 13699TIP3 OH297670 10.455 4.184 1.229 0.2820 -0.3873 0.5174 13699TIP3 H197671 10.447 4.210 1.321 -0.0274 1.9034 -0.0915 13699TIP3 H297672 10.364 4.182 1.197 0.2176 -2.9693 0.6398 13700TIP3 OH297673 5.759 8.167 1.041 -0.4943 -0.3976 0.3526 13700TIP3 H197674 5.702 8.243 1.047 -0.9137 -0.6715 -0.1126 13700TIP3 H297675 5.749 8.136 0.951 1.4895 0.4063 -0.2111 13701TIP3 OH297676 10.479 7.470 9.416 -0.0600 0.5116 -0.5523 13701TIP3 H197677 10.445 7.405 9.478 1.1943 -0.5938 -0.9936 13701TIP3 H297678 10.541 7.521 9.468 0.3591 0.1357 -0.6842 13702TIP3 OH297679 1.514 10.855 12.348 0.2207 0.0647 0.0575 13702TIP3 H197680 1.555 10.859 12.262 0.7329 1.3344 0.3467 13702TIP3 H297681 1.527 10.764 12.376 -2.6060 -1.3165 -2.4358 13703TIP3 OH297682 4.937 9.726 9.275 -0.6469 0.1606 1.2344 13703TIP3 H197683 4.843 9.706 9.272 -0.3070 -1.4591 -0.5097 13703TIP3 H297684 4.970 9.672 9.347 -0.5286 -2.1394 -0.4391 13704TIP3 OH297685 10.662 6.520 9.710 0.1641 0.1344 0.5610 13704TIP3 H197686 10.676 6.599 9.657 -0.7826 0.2184 0.4107 13704TIP3 H297687 10.593 6.473 9.664 -0.3789 -0.0026 1.4980 13705TIP3 OH297688 9.261 5.510 2.639 -0.3284 -0.8033 0.2806 13705TIP3 H197689 9.299 5.584 2.687 0.8318 -1.5470 0.5681 13705TIP3 H297690 9.182 5.545 2.599 0.1569 0.5769 0.4616 13706TIP3 OH297691 9.369 6.609 10.732 0.0850 0.4080 -0.4498 13706TIP3 H197692 9.304 6.599 10.801 0.1246 0.8991 -0.3363 13706TIP3 H297693 9.317 6.629 10.653 0.0061 -0.6503 -0.6779 13707TIP3 OH297694 10.803 5.669 2.020 -0.3415 0.0215 -0.1901 13707TIP3 H197695 10.795 5.681 2.114 -3.5202 1.8444 -0.5753 13707TIP3 H297696 10.720 5.630 1.993 0.4094 -0.2766 -2.3000 13708TIP3 OH297697 7.279 7.653 11.521 0.1344 0.7700 -0.1654 13708TIP3 H197698 7.325 7.685 11.443 0.0176 0.6874 -0.2702 13708TIP3 H297699 7.327 7.574 11.547 0.0650 0.6945 -0.2629 13709TIP3 OH297700 3.466 9.471 11.698 0.2273 -0.0665 0.3129 13709TIP3 H197701 3.467 9.444 11.606 -2.0235 -3.2471 1.0451 13709TIP3 H297702 3.381 9.515 11.709 0.7032 0.7619 0.8180 13710TIP3 OH297703 8.526 0.675 10.805 0.1384 -0.1826 0.2407 13710TIP3 H197704 8.465 0.683 10.731 0.7985 0.9670 -0.2061 13710TIP3 H297705 8.550 0.582 10.807 -0.9639 -0.4807 -0.1085 13711TIP3 OH297706 7.076 7.534 10.782 0.0468 0.0561 0.3046 13711TIP3 H197707 7.147 7.586 10.745 -1.7992 2.3184 -0.2888 13711TIP3 H297708 7.062 7.464 10.718 -0.6053 1.7147 -1.4499 13712TIP3 OH297709 10.845 4.812 12.687 0.0586 0.1609 0.0274 13712TIP3 H197710 10.889 4.736 12.648 -0.3237 -1.1401 1.9467 13712TIP3 H297711 10.756 4.808 12.652 0.3812 0.5023 -0.8643 13713TIP3 OH297712 11.140 7.763 11.310 0.0301 0.1596 -0.2217 13713TIP3 H197713 11.084 7.823 11.359 0.7192 0.5113 0.1505 13713TIP3 H297714 11.080 7.695 11.279 -0.4287 -0.0963 1.1424 13714TIP3 OH297715 9.484 7.731 8.662 0.4395 0.7036 -0.4749 13714TIP3 H197716 9.478 7.682 8.579 0.8649 1.0404 -0.7079 13714TIP3 H297717 9.446 7.816 8.642 -2.0881 -0.1154 0.4383 13715TIP3 OH297718 7.390 5.057 8.765 -0.1316 -0.1724 0.8342 13715TIP3 H197719 7.429 5.005 8.694 0.1783 1.2539 -0.0839 13715TIP3 H297720 7.296 5.054 8.748 -0.0450 0.3274 0.2196 13716TIP3 OH297721 4.655 6.150 9.569 0.4829 0.0132 0.1229 13716TIP3 H197722 4.621 6.132 9.657 -1.0463 -0.6183 -0.5592 13716TIP3 H297723 4.577 6.155 9.514 1.4357 0.0576 -1.2683 13717TIP3 OH297724 3.702 8.209 11.836 0.0710 -0.2037 0.4169 13717TIP3 H197725 3.695 8.197 11.741 1.8109 0.6160 0.1550 13717TIP3 H297726 3.771 8.149 11.863 0.9283 0.9576 0.8522 13718TIP3 OH297727 9.764 6.524 8.630 0.1555 -0.9276 -0.5761 13718TIP3 H197728 9.807 6.504 8.713 -0.4213 -0.4230 -0.1475 13718TIP3 H297729 9.800 6.609 8.604 1.1865 -1.6093 -1.4310 13719TIP3 OH297730 4.324 0.812 2.021 -0.0248 0.3562 -0.5182 13719TIP3 H197731 4.409 0.785 1.986 0.7912 -0.7350 2.0251 13719TIP3 H297732 4.345 0.855 2.104 -1.9445 -1.3584 0.9862 13720TIP3 OH297733 8.189 8.983 9.279 -0.3000 0.1746 -0.4435 13720TIP3 H197734 8.272 8.938 9.294 -1.1524 -1.3934 -0.1970 13720TIP3 H297735 8.147 8.931 9.210 -2.1651 -0.6013 1.2073 13721TIP3 OH297736 8.381 4.731 10.438 0.2295 0.1177 0.1465 13721TIP3 H197737 8.443 4.775 10.378 1.3703 -0.9424 0.4973 13721TIP3 H297738 8.413 4.753 10.525 -0.0944 -0.1719 0.3377 13722TIP3 OH297739 9.959 7.874 0.038 -0.4890 -0.2804 0.5429 13722TIP3 H197740 9.939 7.805 0.101 1.4557 -0.9325 0.5152 13722TIP3 H297741 10.019 7.932 0.085 -0.0378 -0.0726 -0.2711 13723TIP3 OH297742 9.899 2.508 11.021 -0.2531 -0.5576 0.1468 13723TIP3 H197743 9.919 2.585 11.075 2.1376 -0.5758 -0.5740 13723TIP3 H297744 9.804 2.500 11.025 -0.4694 1.6595 1.2840 13724TIP3 OH297745 4.392 5.056 2.540 0.2876 0.4932 0.3299 13724TIP3 H197746 4.450 4.994 2.585 -0.6814 -0.5562 0.1982 13724TIP3 H297747 4.398 5.031 2.448 0.2437 0.9094 0.2137 13725TIP3 OH297748 8.642 5.547 10.524 -0.6065 0.0128 0.1197 13725TIP3 H197749 8.623 5.605 10.597 -1.7761 -1.0948 0.7498 13725TIP3 H297750 8.736 5.531 10.529 -0.1176 2.3219 -0.4858 13726TIP3 OH297751 10.386 5.095 10.007 0.1221 -0.0679 0.3253 13726TIP3 H197752 10.459 5.102 10.069 -0.7008 1.9975 1.1712 13726TIP3 H297753 10.315 5.056 10.058 0.5450 -2.0019 -0.4734 13727TIP3 OH297754 9.158 5.209 1.942 -0.4526 0.4426 0.1915 13727TIP3 H197755 9.116 5.144 1.999 0.9559 -1.7616 -1.1289 13727TIP3 H297756 9.110 5.203 1.859 -0.1403 0.9088 -0.0260 13728TIP3 OH297757 1.678 8.911 12.834 -0.3810 0.7485 0.6182 13728TIP3 H197758 1.682 8.818 12.814 -1.7527 0.4962 1.4197 13728TIP3 H297759 1.595 8.923 12.879 -1.0049 2.6184 -0.8548 13729TIP3 OH297760 2.786 6.100 4.671 -0.5257 -0.2180 -0.5874 13729TIP3 H197761 2.873 6.106 4.631 -0.1511 2.3051 0.3829 13729TIP3 H297762 2.803 6.105 4.765 -1.6757 -0.5350 -0.3556 13730TIP3 OH297763 0.178 8.030 13.414 0.9242 -0.0248 -0.0774 13730TIP3 H197764 0.232 8.107 13.397 0.1751 0.4345 -0.4813 13730TIP3 H297765 0.097 8.047 13.365 -0.2562 0.0820 1.8135 13731TIP3 OH297766 5.708 8.412 13.266 0.1183 0.1044 -0.4729 13731TIP3 H197767 5.642 8.475 13.239 -1.1153 -0.5014 1.0238 13731TIP3 H297768 5.771 8.463 13.316 0.3581 0.5245 -1.1783 13732TIP3 OH297769 9.655 3.415 13.380 0.3257 -0.4289 0.1323 13732TIP3 H197770 9.623 3.325 13.372 0.3907 -0.3865 -0.7480 13732TIP3 H297771 9.579 3.465 13.409 -0.2982 -0.4299 -1.3678 13733TIP3 OH297772 5.699 7.693 9.140 -0.2383 0.4421 0.8358 13733TIP3 H197773 5.616 7.740 9.152 0.4779 1.5560 1.6547 13733TIP3 H297774 5.678 7.623 9.079 -1.3463 1.9064 -0.5514 13734TIP3 OH297775 10.404 6.362 9.960 -0.1742 0.0401 0.0985 13734TIP3 H197776 10.416 6.332 9.870 -1.4825 -1.5168 0.4066 13734TIP3 H297777 10.409 6.283 10.013 -2.2933 0.4956 1.0939 13735TIP3 OH297778 6.605 10.095 8.489 -0.0488 -0.0069 0.0835 13735TIP3 H197779 6.550 10.063 8.561 -1.0680 0.8022 -0.3147 13735TIP3 H297780 6.552 10.162 8.446 0.9172 0.1820 -0.8555 13736TIP3 OH297781 8.613 2.302 13.187 -0.0167 -0.2476 0.1340 13736TIP3 H197782 8.573 2.388 13.173 -1.2000 -0.4742 1.8403 13736TIP3 H297783 8.564 2.264 13.260 1.6526 -1.6464 0.5954 13737TIP3 OH297784 1.485 9.755 1.472 -0.1748 0.1315 -0.8146 13737TIP3 H197785 1.452 9.722 1.556 -1.1960 -1.4179 -1.7634 13737TIP3 H297786 1.575 9.782 1.490 -0.7855 1.0824 1.0533 13738TIP3 OH297787 0.447 4.302 1.164 0.1561 -0.3033 -0.0169 13738TIP3 H197788 0.408 4.331 1.081 -1.5295 -2.6547 -0.1412 13738TIP3 H297789 0.541 4.312 1.151 -0.1282 0.2810 -1.8681 13739TIP3 OH297790 2.033 8.243 8.739 -0.6249 -0.2671 -0.1616 13739TIP3 H197791 2.096 8.203 8.679 1.5143 2.4332 0.0876 13739TIP3 H297792 2.065 8.221 8.826 -0.2516 0.6786 -0.0411 13740TIP3 OH297793 10.484 2.596 0.414 -0.0536 0.1672 0.0103 13740TIP3 H197794 10.576 2.622 0.410 0.0773 0.0975 1.7399 13740TIP3 H297795 10.480 2.513 0.365 0.6445 0.5354 -0.6823 13741TIP3 OH297796 10.038 8.302 1.299 -0.0996 -0.3495 0.3998 13741TIP3 H197797 10.057 8.257 1.216 1.3773 1.2466 -0.1877 13741TIP3 H297798 10.030 8.232 1.363 1.8378 -1.4849 -0.5144 13742TIP3 OH297799 11.513 8.637 10.748 0.3102 -0.4094 -0.5057 13742TIP3 H197800 11.477 8.594 10.671 -0.1356 -2.2494 0.6701 13742TIP3 H297801 11.534 8.726 10.718 -2.8809 0.0093 -1.9053 13743TIP3 OH297802 5.416 9.174 13.378 0.3746 -0.0493 0.8100 13743TIP3 H197803 5.470 9.190 13.455 2.1318 -1.3054 -0.0856 13743TIP3 H297804 5.329 9.153 13.413 1.2791 -1.1746 2.4760 13744TIP3 OH297805 0.170 0.897 1.323 -0.1093 0.1378 0.3212 13744TIP3 H197806 0.242 0.897 1.386 -2.5216 -0.1770 3.2992 13744TIP3 H297807 0.145 0.989 1.314 -0.8352 0.0404 1.2081 13745TIP3 OH297808 2.646 4.627 0.622 -0.1768 0.2212 0.3475 13745TIP3 H197809 2.611 4.716 0.633 -0.5987 -0.1204 2.0987 13745TIP3 H297810 2.738 4.634 0.649 -0.1229 0.1738 0.1815 13746TIP3 OH297811 9.293 5.769 1.369 -0.6037 0.3084 -0.1371 13746TIP3 H197812 9.266 5.748 1.459 0.5171 -1.3253 -0.1423 13746TIP3 H297813 9.231 5.836 1.341 -2.4679 -0.8330 1.0296 13747TIP3 OH297814 4.824 6.375 10.213 -0.3400 0.3446 -0.1388 13747TIP3 H197815 4.860 6.287 10.208 -1.7212 -0.2059 -0.9345 13747TIP3 H297816 4.790 6.383 10.302 1.7489 0.9056 0.6522 13748TIP3 OH297817 8.825 11.543 12.444 0.1717 -0.4671 0.0546 13748TIP3 H197818 8.765 11.561 12.517 -0.2410 0.8070 -0.5595 13748TIP3 H297819 8.777 11.572 12.367 0.7040 -1.5671 -0.7028 13749TIP3 OH297820 8.401 2.170 10.392 -0.2569 -0.1746 -0.2871 13749TIP3 H197821 8.367 2.241 10.338 -0.2058 1.8939 2.2391 13749TIP3 H297822 8.393 2.201 10.482 2.8818 -1.9820 0.7842 13750TIP3 OH297823 1.942 4.989 1.587 0.6420 0.2776 0.1652 13750TIP3 H197824 1.857 5.028 1.566 -0.4384 -0.2277 3.0513 13750TIP3 H297825 2.000 5.064 1.602 0.1627 0.6619 0.1117 13751TIP3 OH297826 9.665 4.400 0.255 0.0659 -0.2216 -0.2469 13751TIP3 H197827 9.739 4.373 0.309 1.0352 0.3393 -1.2536 13751TIP3 H297828 9.631 4.318 0.219 0.5657 -0.4391 -0.2309 13752TIP3 OH297829 0.117 6.902 13.527 -0.0671 -0.2318 -0.2360 13752TIP3 H197830 0.064 6.841 13.476 -1.1705 0.7456 -0.3093 13752TIP3 H297831 0.114 6.984 13.478 -1.4515 0.8436 1.5004 13753TIP3 OH297832 2.307 0.276 13.342 -0.1101 0.0309 -0.6406 13753TIP3 H197833 2.310 0.370 13.321 -0.7395 0.2178 0.0398 13753TIP3 H297834 2.231 0.244 13.293 -0.2648 0.0081 -0.3853 13754TIP3 OH297835 5.616 3.119 8.601 0.3526 -0.0881 -0.3390 13754TIP3 H197836 5.547 3.080 8.548 0.1798 -0.6000 0.2490 13754TIP3 H297837 5.652 3.046 8.651 0.3245 0.4217 0.4452 13755TIP3 OH297838 2.635 0.218 13.159 0.1922 -0.3784 -0.1980 13755TIP3 H197839 2.686 0.151 13.204 -0.3693 -1.0194 -0.4905 13755TIP3 H297840 2.559 0.170 13.124 -0.0161 0.3402 -0.7422 13756TIP3 OH297841 6.519 9.273 0.370 -1.0156 -0.0129 -0.1201 13756TIP3 H197842 6.556 9.215 0.436 -0.1756 0.1802 -0.4119 13756TIP3 H297843 6.442 9.227 0.337 -1.2135 -0.2866 0.7081 13757TIP3 OH297844 7.577 11.488 2.952 -0.2097 0.2487 -0.1929 13757TIP3 H197845 7.664 11.502 2.917 -0.7634 -1.7190 -2.6365 13757TIP3 H297846 7.591 11.461 3.043 1.7788 -0.8138 -0.7708 13758TIP3 OH297847 0.686 6.783 0.874 -0.7817 -0.3801 -0.1286 13758TIP3 H197848 0.714 6.706 0.923 -2.8560 -1.1320 -0.0282 13758TIP3 H297849 0.660 6.749 0.789 -0.7916 0.3716 -0.4390 13759TIP3 OH297850 2.396 5.494 11.796 0.4064 -0.4282 0.5682 13759TIP3 H197851 2.474 5.550 11.803 -0.1316 0.3750 0.2435 13759TIP3 H297852 2.347 5.530 11.722 1.2139 -2.8008 -1.2407 13760TIP3 OH297853 2.029 9.791 13.146 0.8721 -0.3752 -0.2523 13760TIP3 H197854 2.080 9.849 13.202 1.9871 -2.6048 1.2008 13760TIP3 H297855 2.091 9.763 13.078 0.3297 0.1168 -0.9711 13761TIP3 OH297856 5.143 7.725 12.327 -0.6461 -0.0088 -0.9278 13761TIP3 H197857 5.063 7.734 12.379 -0.2005 -1.7755 0.1264 13761TIP3 H297858 5.181 7.642 12.355 2.8849 1.8242 0.4908 13762TIP3 OH297859 2.826 6.846 4.766 -0.1224 -0.6400 0.2658 13762TIP3 H197860 2.903 6.897 4.791 -0.5947 0.3758 -0.2773 13762TIP3 H297861 2.759 6.874 4.829 -0.0167 -1.6429 0.8417 13763TIP3 OH297862 4.188 1.370 0.387 0.6555 -0.4378 0.4438 13763TIP3 H197863 4.168 1.408 0.301 -0.4065 -0.3867 0.7058 13763TIP3 H297864 4.239 1.292 0.367 1.4360 0.2021 -0.1756 13764TIP3 OH297865 2.696 8.687 10.769 0.2339 -0.0148 -0.2587 13764TIP3 H197866 2.621 8.704 10.826 0.5006 2.0318 -0.4525 13764TIP3 H297867 2.709 8.592 10.774 -0.0550 0.0135 2.7098 13765TIP3 OH297868 3.643 5.341 11.589 -0.2845 0.1987 -0.0246 13765TIP3 H197869 3.702 5.410 11.621 -0.7274 0.3971 0.3706 13765TIP3 H297870 3.628 5.285 11.665 2.3856 -2.0731 -0.9836 13766TIP3 OH297871 2.883 4.050 11.304 -0.3330 0.4957 -0.6014 13766TIP3 H197872 2.804 4.104 11.311 -0.5671 0.2306 -1.1529 13766TIP3 H297873 2.955 4.112 11.314 -0.6054 0.7505 -0.1697 13767TIP3 OH297874 4.303 6.233 4.545 0.1901 -0.3203 0.1560 13767TIP3 H197875 4.336 6.277 4.623 -0.7639 1.6567 -0.4905 13767TIP3 H297876 4.382 6.216 4.492 0.5165 1.7062 -0.0799 13768TIP3 OH297877 7.728 1.574 4.418 0.1728 -0.4425 -0.0213 13768TIP3 H197878 7.644 1.531 4.408 -0.1301 0.3748 -1.1446 13768TIP3 H297879 7.782 1.511 4.466 -1.4900 -0.3957 2.0328 13769TIP3 OH297880 3.033 9.566 0.453 -0.3634 -0.0741 -0.7124 13769TIP3 H197881 3.025 9.471 0.448 -0.4793 -0.1148 0.0833 13769TIP3 H297882 3.056 9.584 0.545 1.0887 0.5683 -1.1784 13770TIP3 OH297883 5.574 6.944 2.725 -0.3723 0.0793 0.7886 13770TIP3 H197884 5.557 6.924 2.633 -0.6480 1.4386 0.5186 13770TIP3 H297885 5.611 6.863 2.761 1.1790 -0.0042 -0.8684 13771TIP3 OH297886 2.276 0.879 13.177 0.3727 0.7159 0.4925 13771TIP3 H197887 2.321 0.957 13.142 1.3202 -0.1976 -0.3881 13771TIP3 H297888 2.183 0.900 13.168 0.5491 0.6469 -2.4364 13772TIP3 OH297889 7.727 1.689 9.908 -0.1010 -0.0942 0.5651 13772TIP3 H197890 7.765 1.623 9.966 -1.2965 -2.0683 -0.7870 13772TIP3 H297891 7.637 1.698 9.937 -0.2062 0.2520 0.1403 13773TIP3 OH297892 8.017 5.437 11.350 -0.2058 0.5150 -0.5744 13773TIP3 H197893 8.001 5.360 11.404 -1.1362 0.9766 -0.1661 13773TIP3 H297894 7.984 5.413 11.263 1.0815 -0.1441 -0.9122 13774TIP3 OH297895 5.748 1.241 1.471 0.4466 0.4450 0.5442 13774TIP3 H197896 5.829 1.265 1.516 1.8966 -1.2042 -1.0143 13774TIP3 H297897 5.771 1.244 1.378 -0.9068 -1.2053 0.1056 13775TIP3 OH297898 1.314 9.822 11.161 -0.0338 1.2808 0.0132 13775TIP3 H197899 1.296 9.741 11.210 0.6014 0.8851 -0.3989 13775TIP3 H297900 1.239 9.831 11.102 0.2366 0.6133 -0.4354 13776TIP3 OH297901 0.409 2.998 9.292 -0.5041 -0.3445 0.2925 13776TIP3 H197902 0.431 3.075 9.239 -1.5356 -0.5794 -0.5291 13776TIP3 H297903 0.337 3.028 9.348 0.0756 -0.3121 1.0262 13777TIP3 OH297904 1.339 1.222 10.495 -0.3292 -0.7630 -0.3435 13777TIP3 H197905 1.399 1.167 10.545 0.5988 -0.2306 -0.8507 13777TIP3 H297906 1.371 1.219 10.405 0.2120 1.1671 -0.2686 13778TIP3 OH297907 11.007 4.352 13.143 0.4347 -0.1156 0.4542 13778TIP3 H197908 11.051 4.268 13.154 -1.1728 -1.5543 -2.7853 13778TIP3 H297909 10.916 4.336 13.168 0.3041 0.9443 0.7166 13779TIP3 OH297910 2.019 4.534 2.849 -0.0104 0.1611 0.0103 13779TIP3 H197911 2.004 4.628 2.856 -1.7392 0.0793 -1.7412 13779TIP3 H297912 2.114 4.526 2.839 0.4580 1.4676 2.6254 13780TIP3 OH297913 8.677 7.721 9.385 1.0476 -0.3251 0.1808 13780TIP3 H197914 8.647 7.785 9.449 0.1912 0.8501 -1.3557 13780TIP3 H297915 8.768 7.745 9.368 -0.0321 2.3991 -2.4982 13781TIP3 OH297916 7.490 0.780 0.874 -0.8421 -0.5089 0.5266 13781TIP3 H197917 7.477 0.844 0.945 -0.1815 -0.7873 0.9057 13781TIP3 H297918 7.477 0.831 0.794 -0.0167 0.1891 0.8167 13782TIP3 OH297919 7.828 10.359 2.100 0.0927 -0.1530 -0.4663 13782TIP3 H197920 7.766 10.290 2.075 1.2266 -1.6760 0.7033 13782TIP3 H297921 7.881 10.319 2.169 0.9105 1.8667 0.1420 13783TIP3 OH297922 0.757 6.185 12.081 0.2747 -0.0165 0.3216 13783TIP3 H197923 0.675 6.156 12.120 0.7465 -0.5514 0.9431 13783TIP3 H297924 0.761 6.139 11.997 -0.4953 0.7335 -0.1413 13784TIP3 OH297925 2.047 8.201 13.230 -0.1055 0.4597 0.1798 13784TIP3 H197926 1.983 8.154 13.284 1.3119 0.5619 2.0409 13784TIP3 H297927 2.074 8.138 13.164 0.5286 -0.8478 1.6183 13785TIP3 OH297928 2.833 5.594 2.560 -0.3202 0.4033 1.2111 13785TIP3 H197929 2.900 5.656 2.531 0.9697 -1.4712 -0.1116 13785TIP3 H297930 2.782 5.575 2.481 -0.7611 -0.1449 1.6163 13786TIP3 OH297931 1.591 7.498 1.024 0.1301 0.5425 -0.5446 13786TIP3 H197932 1.641 7.516 1.103 0.0989 -1.4315 -0.0442 13786TIP3 H297933 1.565 7.585 0.992 1.1185 1.4234 0.9511 13787TIP3 OH297934 1.374 11.054 1.260 -0.5666 0.8977 0.3333 13787TIP3 H197935 1.315 11.057 1.335 -0.3421 -1.5843 0.6841 13787TIP3 H297936 1.328 11.103 1.192 -3.0679 -0.8672 0.6165 13788TIP3 OH297937 0.121 10.807 2.288 -0.1643 0.0883 0.5292 13788TIP3 H197938 0.027 10.789 2.289 0.3167 -2.9192 2.2206 13788TIP3 H297939 0.162 10.722 2.301 2.8351 1.3245 -0.0478 13789TIP3 OH297940 5.057 2.162 11.396 0.6909 -0.9979 0.3054 13789TIP3 H197941 5.075 2.214 11.317 0.2582 -1.4415 -0.0859 13789TIP3 H297942 5.144 2.139 11.429 0.9214 0.5977 0.9070 13790TIP3 OH297943 1.339 10.990 3.989 -0.3968 -0.3232 -0.3153 13790TIP3 H197944 1.406 10.928 4.015 -0.1074 0.3205 0.5159 13790TIP3 H297945 1.258 10.939 3.986 -0.1413 -0.7626 0.2317 13791TIP3 OH297946 3.646 10.488 9.609 0.3326 0.0599 0.7114 13791TIP3 H197947 3.560 10.512 9.572 1.5510 1.1447 -1.6597 13791TIP3 H297948 3.684 10.571 9.637 0.6612 -0.3994 1.6391 13792TIP3 OH297949 3.617 7.546 10.599 -0.0683 -0.1627 -0.2542 13792TIP3 H197950 3.636 7.455 10.576 0.6085 -0.1154 0.1183 13792TIP3 H297951 3.601 7.545 10.693 1.9352 0.4051 0.1350 13793TIP3 OH297952 2.433 6.947 0.714 0.0871 0.2013 0.3881 13793TIP3 H197953 2.438 7.037 0.745 2.2231 0.3135 -0.1108 13793TIP3 H297954 2.387 6.900 0.783 0.8250 1.2762 1.6500 13794TIP3 OH297955 9.315 7.068 1.759 -0.1869 -0.3871 0.4007 13794TIP3 H197956 9.390 7.117 1.792 0.3818 -1.6796 1.0947 13794TIP3 H297957 9.264 7.133 1.710 1.6577 0.4027 -0.5728 13795TIP3 OH297958 1.583 8.092 12.837 0.9838 -0.2839 0.2512 13795TIP3 H197959 1.586 8.026 12.769 0.5605 -0.1795 0.1268 13795TIP3 H297960 1.671 8.093 12.875 0.9813 -0.9325 0.2733 13796TIP3 OH297961 6.982 5.752 9.916 0.5748 -0.0023 -0.1623 13796TIP3 H197962 7.008 5.745 9.824 1.2547 -0.2590 0.0411 13796TIP3 H297963 6.902 5.699 9.922 -0.4907 1.4632 -0.9704 13797TIP3 OH297964 5.542 5.579 1.841 -0.7329 0.3049 0.5083 13797TIP3 H197965 5.507 5.552 1.756 -0.5463 -0.8125 0.7668 13797TIP3 H297966 5.594 5.657 1.823 0.7309 -0.9059 -0.7011 13798TIP3 OH297967 10.848 6.184 2.215 0.3382 -0.4211 -0.9138 13798TIP3 H197968 10.824 6.095 2.189 -1.9778 -0.4542 0.9867 13798TIP3 H297969 10.897 6.173 2.297 1.2998 0.0195 -1.4097 13799TIP3 OH297970 11.454 7.776 9.390 -0.0447 -0.4196 -0.7296 13799TIP3 H197971 11.432 7.682 9.394 0.1417 -0.4839 -1.1627 13799TIP3 H297972 11.528 7.785 9.449 0.0824 -0.5884 -0.8620 13800TIP3 OH297973 0.153 8.259 9.791 -0.3485 -0.1273 0.1138 13800TIP3 H197974 0.237 8.222 9.764 -0.5877 -0.2112 -0.5261 13800TIP3 H297975 0.166 8.284 9.882 0.1652 -0.7587 0.2212 13801TIP3 OH297976 3.109 0.400 3.398 0.3445 0.4852 0.0873 13801TIP3 H197977 3.044 0.364 3.459 0.7150 2.3765 1.7288 13801TIP3 H297978 3.059 0.422 3.320 -0.6185 0.0878 0.5787 13802TIP3 OH297979 1.196 3.585 4.392 0.4856 -0.0120 -0.5586 13802TIP3 H197980 1.264 3.584 4.325 1.4748 0.4866 0.4039 13802TIP3 H297981 1.115 3.602 4.344 0.9238 -1.2553 -1.8043 13803TIP3 OH297982 7.426 6.593 11.476 0.4721 -0.0658 0.1537 13803TIP3 H197983 7.430 6.560 11.387 0.9730 0.6099 -0.0859 13803TIP3 H297984 7.516 6.586 11.508 0.4200 0.2727 0.3834 13804TIP3 OH297985 9.935 6.862 1.548 -0.0557 -0.3175 -0.4206 13804TIP3 H197986 9.952 6.927 1.616 -1.6817 0.4407 -0.7087 13804TIP3 H297987 9.892 6.790 1.594 0.5471 -0.6285 -0.3344 13805TIP3 OH297988 8.057 9.101 10.787 -0.1837 -0.3804 0.0532 13805TIP3 H197989 8.059 9.197 10.796 -1.6414 -0.3625 0.3538 13805TIP3 H297990 8.076 9.069 10.875 1.5756 -0.4223 -0.2932 13806TIP3 OH297991 7.635 6.424 11.622 -0.6723 -0.3450 -0.2844 13806TIP3 H197992 7.692 6.420 11.546 -1.0497 3.0126 -0.8923 13806TIP3 H297993 7.694 6.412 11.697 0.6347 1.4810 -0.9501 13807TIP3 OH297994 10.108 5.723 9.252 0.3671 -0.5565 0.2601 13807TIP3 H197995 10.169 5.797 9.252 -0.4323 0.1621 2.1683 13807TIP3 H297996 10.091 5.705 9.159 -0.3574 2.4638 -0.2855 13808TIP3 OH297997 4.328 2.703 10.981 -0.0235 0.6259 -0.1221 13808TIP3 H197998 4.300 2.751 10.903 -0.2986 1.8238 0.6876 13808TIP3 H297999 4.270 2.626 10.984 -0.7704 1.1664 -0.4789 13809TIP3 OH298000 1.615 3.154 0.441 -0.0493 -0.3381 0.1904 13809TIP3 H198001 1.580 3.243 0.438 -0.9062 -0.6655 0.4096 13809TIP3 H298002 1.690 3.160 0.501 -0.8643 -0.0173 1.2071 13810TIP3 OH298003 11.426 3.666 1.638 0.0814 0.3823 0.5350 13810TIP3 H198004 11.478 3.658 1.718 -0.1613 1.4030 0.8017 13810TIP3 H298005 11.361 3.733 1.658 0.5962 1.3298 -0.8186 13811TIP3 OH298006 8.772 0.373 10.996 0.4537 0.4381 -0.3657 13811TIP3 H198007 8.837 0.339 10.934 0.0155 -0.7817 -0.1753 13811TIP3 H298008 8.745 0.297 11.047 0.7446 1.4044 1.2974 13812TIP3 OH298009 11.306 1.934 0.139 -0.2760 -0.0689 -0.2976 13812TIP3 H198010 11.284 1.893 0.222 1.1798 -1.6918 -0.6584 13812TIP3 H298011 11.282 1.870 0.073 -1.8831 1.4039 -1.2320 13813TIP3 OH298012 3.678 5.117 11.165 0.2057 -0.3428 0.5643 13813TIP3 H198013 3.755 5.171 11.153 -0.9350 1.3450 0.4578 13813TIP3 H298014 3.706 5.046 11.222 2.1506 -0.5557 -0.5866 13814TIP3 OH298015 3.219 2.160 9.432 -0.2219 1.3431 -0.0549 13814TIP3 H198016 3.233 2.179 9.525 -1.3036 1.8856 0.0219 13814TIP3 H298017 3.132 2.119 9.430 0.1704 0.5313 -0.7321 13815TIP3 OH298018 3.766 10.673 9.824 -0.0444 0.0170 0.0000 13815TIP3 H198019 3.795 10.763 9.813 -0.7208 0.3501 0.8319 13815TIP3 H298020 3.847 10.622 9.832 0.3419 0.4861 -0.8964 13816TIP3 OH298021 7.559 3.383 1.301 -0.1196 0.0634 0.2684 13816TIP3 H198022 7.614 3.396 1.223 -2.5206 -0.8865 -1.7059 13816TIP3 H298023 7.585 3.297 1.334 1.4160 0.7740 1.0442 13817TIP3 OH298024 7.111 0.757 2.506 -0.1859 -0.0363 0.7910 13817TIP3 H198025 7.074 0.828 2.558 -0.7247 0.3739 -0.1283 13817TIP3 H298026 7.125 0.686 2.569 -2.1220 -0.0512 1.2714 13818TIP3 OH298027 8.092 0.312 3.015 0.1959 0.0695 -0.6849 13818TIP3 H198028 8.179 0.334 3.049 -0.4201 1.1518 0.2402 13818TIP3 H298029 8.031 0.337 3.085 -0.9010 -0.2969 -1.4761 13819TIP3 OH298030 5.199 11.591 8.809 -0.2651 -0.1906 -0.5162 13819TIP3 H198031 5.293 11.581 8.823 -0.5979 -1.6710 0.9286 13819TIP3 H298032 5.159 11.548 8.884 -2.1121 2.9032 0.4302 13820TIP3 OH298033 6.134 7.426 2.020 -0.0744 0.3269 -0.2059 13820TIP3 H198034 6.176 7.368 1.956 -0.7567 -0.1839 -0.2052 13820TIP3 H298035 6.044 7.437 1.987 0.5984 3.1109 -1.3591 13821TIP3 OH298036 11.600 10.557 12.592 0.0521 -0.0210 -0.1501 13821TIP3 H198037 11.624 10.475 12.549 -1.7577 0.4080 -2.1687 13821TIP3 H298038 11.553 10.606 12.524 0.2021 2.2578 1.3120 13822TIP3 OH298039 10.045 11.541 12.347 -0.3622 0.1378 -0.4926 13822TIP3 H198040 10.109 11.519 12.415 -0.6701 1.1594 0.1500 13822TIP3 H298041 10.095 11.587 12.280 -0.4108 0.9902 0.0381 13823TIP3 OH298042 6.650 1.883 3.582 -0.0844 -0.5126 -0.0103 13823TIP3 H198043 6.649 1.854 3.673 -0.5574 2.7695 1.1763 13823TIP3 H298044 6.733 1.930 3.573 -1.0421 1.1399 -0.5282 13824TIP3 OH298045 11.263 1.744 11.463 0.2712 0.7767 0.1442 13824TIP3 H198046 11.227 1.688 11.531 -0.4997 2.4299 1.1555 13824TIP3 H298047 11.358 1.736 11.473 0.1802 -0.4830 0.1145 13825TIP3 OH298048 0.578 5.093 1.449 0.2501 -0.0121 -0.1414 13825TIP3 H198049 0.591 5.159 1.381 0.8344 0.6480 0.5832 13825TIP3 H298050 0.627 5.127 1.525 -0.8811 -0.4145 0.7985 13826TIP3 OH298051 3.236 0.828 13.592 0.0657 0.0379 -0.4569 13826TIP3 H198052 3.186 0.750 13.569 0.1478 -0.0592 -0.3070 13826TIP3 H298053 3.307 0.796 13.647 -0.2330 0.2922 0.0887 13827TIP3 OH298054 0.714 6.462 1.236 -0.2334 -0.4302 0.5942 13827TIP3 H198055 0.760 6.439 1.317 0.9034 -1.5913 -0.3198 13827TIP3 H298056 0.684 6.377 1.202 -2.4012 0.2267 0.7462 13828TIP3 OH298057 7.511 4.936 11.414 -0.3882 -0.5028 -0.1317 13828TIP3 H198058 7.501 4.918 11.320 -0.3102 -3.6288 0.3541 13828TIP3 H298059 7.421 4.939 11.447 -0.4056 -1.8914 0.0254 13829TIP3 OH298060 7.556 7.928 11.317 -0.4021 0.1766 -0.0776 13829TIP3 H198061 7.627 7.989 11.337 -0.7189 0.0664 1.5551 13829TIP3 H298062 7.593 7.842 11.336 -0.8589 0.0998 0.5214 13830TIP3 OH298063 2.039 2.294 12.195 0.2431 0.3958 -0.4881 13830TIP3 H198064 1.980 2.335 12.258 1.7219 1.7776 0.0653 13830TIP3 H298065 1.984 2.279 12.118 -1.0004 0.9870 0.2409 13831TIP3 OH298066 10.649 9.668 12.368 0.4550 -0.5326 0.3363 13831TIP3 H198067 10.577 9.611 12.396 -1.1926 0.5694 -1.3925 13831TIP3 H298068 10.686 9.625 12.292 -0.2774 0.2669 -0.4960 13832TIP3 OH298069 8.821 9.230 10.797 0.2810 0.5290 -0.5329 13832TIP3 H198070 8.890 9.288 10.765 -0.8207 0.9135 -2.3808 13832TIP3 H298071 8.801 9.172 10.722 0.2139 -1.1568 0.7250 13833TIP3 OH298072 0.954 3.441 2.343 -0.1515 -0.2253 0.0723 13833TIP3 H198073 0.877 3.384 2.340 1.6548 -2.7944 -0.7230 13833TIP3 H298074 0.951 3.490 2.261 -0.6020 -0.7450 -0.2271 13834TIP3 OH298075 0.166 3.168 9.216 0.3227 0.0287 -0.6756 13834TIP3 H198076 0.211 3.150 9.133 1.9784 -0.4939 0.2963 13834TIP3 H298077 0.092 3.223 9.191 1.1388 0.4137 -2.4285 13835TIP3 OH298078 11.368 7.930 1.505 -0.5383 -0.2444 -0.0508 13835TIP3 H198079 11.287 7.945 1.456 -0.3876 -1.3295 -0.6590 13835TIP3 H298080 11.346 7.955 1.595 -2.2102 -2.4580 0.2284 13836TIP3 OH298081 9.781 8.066 12.754 -0.6487 -0.2118 -0.0933 13836TIP3 H198082 9.871 8.041 12.773 0.4174 2.1484 -1.4526 13836TIP3 H298083 9.772 8.053 12.659 -1.7930 -0.5223 0.0413 13837TIP3 OH298084 3.829 4.589 11.314 -0.5095 0.5696 0.4425 13837TIP3 H198085 3.814 4.511 11.260 2.9693 0.0746 -0.0422 13837TIP3 H298086 3.833 4.556 11.404 -0.4004 0.3864 0.3715 13838TIP3 OH298087 6.284 6.991 0.995 0.4379 -0.3320 -0.5169 13838TIP3 H198088 6.286 7.030 0.908 -2.9409 -1.3122 -1.1645 13838TIP3 H298089 6.193 6.997 1.023 0.7230 -3.1208 1.4857 13839TIP3 OH298090 3.967 8.401 3.739 0.0776 -0.5672 -0.0298 13839TIP3 H198091 3.981 8.419 3.646 0.1508 -0.6683 -0.0395 13839TIP3 H298092 4.043 8.349 3.764 1.5151 1.7517 0.7497 13840TIP3 OH298093 3.542 1.559 3.949 -0.3346 0.0350 -0.1192 13840TIP3 H198094 3.546 1.528 4.039 -1.1427 2.1384 0.6875 13840TIP3 H298095 3.624 1.607 3.936 -1.2912 1.8981 0.3899 13841TIP3 OH298096 0.326 0.662 12.989 0.5434 -0.1704 0.6068 13841TIP3 H198097 0.356 0.574 13.009 -0.2187 -0.7374 -0.6134 13841TIP3 H298098 0.388 0.695 12.924 0.7791 0.1737 0.9980 13842TIP3 OH298099 9.474 9.888 9.970 -0.5606 -0.2982 0.2826 13842TIP3 H198100 9.462 9.800 9.934 0.3402 -0.2882 -0.0553 13842TIP3 H298101 9.393 9.905 10.018 -1.2226 -0.8528 -0.6101 13843TIP3 OH298102 2.724 6.379 0.694 0.6329 -0.6072 -0.0845 13843TIP3 H198103 2.781 6.365 0.769 -2.3557 -1.0906 2.2726 13843TIP3 H298104 2.695 6.470 0.702 -0.2905 -0.8796 -0.1621 13844TIP3 OH298105 4.006 11.205 12.414 -0.1784 -0.0004 0.2801 13844TIP3 H198106 3.952 11.194 12.492 -1.0921 0.2533 -0.2965 13844TIP3 H298107 3.989 11.295 12.385 0.0948 -0.1117 -0.2425 13845TIP3 OH298108 0.180 6.565 12.580 -0.2280 -0.3942 -0.0324 13845TIP3 H198109 0.252 6.508 12.607 1.7182 3.0512 2.9313 13845TIP3 H298110 0.223 6.644 12.548 -2.6000 1.5981 1.3574 13846TIP3 OH298111 7.276 10.136 11.803 0.2182 -0.2651 -0.1957 13846TIP3 H198112 7.344 10.202 11.789 -0.6184 0.6295 -0.1140 13846TIP3 H298113 7.325 10.056 11.823 1.2480 0.7708 1.7191 13847TIP3 OH298114 5.162 10.420 10.356 -0.0537 0.2628 0.2977 13847TIP3 H198115 5.158 10.324 10.355 -2.1474 0.2976 0.5147 13847TIP3 H298116 5.213 10.443 10.279 0.0100 -1.0232 -0.0612 13848TIP3 OH298117 9.049 3.713 12.538 -0.2937 0.1145 0.2053 13848TIP3 H198118 9.092 3.631 12.564 -0.8603 0.0013 0.8142 13848TIP3 H298119 9.121 3.773 12.520 0.1309 -0.1103 1.0826 13849TIP3 OH298120 1.558 6.812 9.836 -0.4354 0.2176 -0.1818 13849TIP3 H198121 1.496 6.798 9.908 0.5669 0.1933 0.7091 13849TIP3 H298122 1.583 6.723 9.809 -0.3924 0.2323 -0.1895 13850TIP3 OH298123 7.842 0.117 2.585 -0.0132 -0.1320 0.6484 13850TIP3 H198124 7.878 0.030 2.569 -0.1015 0.0138 -0.4199 13850TIP3 H298125 7.748 0.102 2.593 -0.4941 0.1838 -2.8012 13851TIP3 OH298126 9.775 7.176 11.170 0.7617 0.1522 -0.4636 13851TIP3 H198127 9.699 7.186 11.112 0.0269 1.7699 0.6824 13851TIP3 H298128 9.850 7.175 11.111 -0.0875 -0.6131 -1.5739 13852TIP3 OH298129 0.994 11.100 1.695 -0.8035 0.3396 0.2328 13852TIP3 H198130 0.993 11.170 1.761 0.8745 1.1885 -0.5655 13852TIP3 H298131 1.024 11.023 1.743 0.7107 1.0185 0.4542 13853TIP3 OH298132 9.314 10.575 3.562 -0.1254 0.1563 0.4487 13853TIP3 H198133 9.237 10.582 3.617 -0.0649 0.5093 0.4911 13853TIP3 H298134 9.314 10.655 3.510 0.7691 0.6519 1.1793 13854TIP3 OH298135 4.564 0.460 3.768 0.5486 -0.0943 0.4935 13854TIP3 H198136 4.589 0.416 3.687 -0.9120 0.1042 -0.0928 13854TIP3 H298137 4.549 0.389 3.831 0.2071 -0.3363 0.1440 13855TIP3 OH298138 9.041 7.501 10.773 -0.1213 0.1026 0.2575 13855TIP3 H198139 8.963 7.448 10.757 -1.0349 1.3517 0.4207 13855TIP3 H298140 9.027 7.581 10.722 0.7612 0.6166 0.7806 13856TIP3 OH298141 3.266 7.551 8.334 -0.5037 -0.5479 -0.1027 13856TIP3 H198142 3.177 7.563 8.369 -0.2764 0.8451 0.0333 13856TIP3 H298143 3.287 7.460 8.355 -0.5793 0.0293 2.9718 13857TIP3 OH298144 4.040 9.737 8.968 -0.0403 0.6720 -0.1042 13857TIP3 H198145 3.948 9.754 8.951 0.1262 0.2862 -1.5285 13857TIP3 H298146 4.054 9.647 8.941 0.9209 0.9707 -0.6826 13858TIP3 OH298147 2.224 11.514 1.636 0.4400 0.0164 -0.2080 13858TIP3 H198148 2.271 11.455 1.577 2.1500 0.3054 0.7722 13858TIP3 H298149 2.284 11.588 1.647 -0.3543 0.5123 0.9388 13859TIP3 OH298150 9.838 3.219 1.310 0.2338 -0.0995 0.3919 13859TIP3 H198151 9.836 3.272 1.230 1.3725 0.4899 0.7364 13859TIP3 H298152 9.784 3.143 1.289 -2.0226 1.4811 0.1348 13860TIP3 OH298153 1.055 6.538 13.463 -0.1937 -0.3440 0.3851 13860TIP3 H198154 1.125 6.604 13.457 0.1477 -0.5880 1.4614 13860TIP3 H298155 1.100 6.454 13.451 -0.3896 -0.4694 0.5303 13861TIP3 OH298156 8.995 9.412 12.481 0.4433 0.0508 -0.4070 13861TIP3 H198157 9.076 9.387 12.525 0.8942 -0.2108 -1.3563 13861TIP3 H298158 8.988 9.350 12.407 -0.8683 -0.2441 -0.0617 13862TIP3 OH298159 0.745 0.941 3.912 -0.1281 -0.0753 -0.0535 13862TIP3 H198160 0.818 0.980 3.959 1.6738 -1.1540 -1.8191 13862TIP3 H298161 0.699 1.015 3.873 1.5719 0.5198 -1.0296 13863TIP3 OH298162 7.267 2.074 12.954 -0.0891 -0.2777 0.3922 13863TIP3 H198163 7.212 2.002 12.922 1.6039 -1.8756 0.8612 13863TIP3 H298164 7.293 2.046 13.042 0.4481 1.0248 0.6708 13864TIP3 OH298165 3.546 3.132 0.465 0.0569 0.0839 -0.2563 13864TIP3 H198166 3.612 3.136 0.534 1.1820 -2.2340 -1.0725 13864TIP3 H298167 3.589 3.172 0.389 -0.8200 1.7498 0.0874 13865TIP3 OH298168 2.360 11.008 2.360 0.3546 -0.6138 -0.0312 13865TIP3 H198169 2.328 11.084 2.310 2.0306 -0.2088 -0.5652 13865TIP3 H298170 2.298 10.999 2.432 -0.2565 0.8727 -0.3243 13866TIP3 OH298171 8.570 3.071 1.891 -0.4606 0.2239 0.0371 13866TIP3 H198172 8.644 3.050 1.834 0.4151 0.3556 1.0890 13866TIP3 H298173 8.520 3.135 1.841 -1.2332 -1.6426 -1.7138 13867TIP3 OH298174 1.130 9.867 12.821 0.3908 -0.0069 -0.2249 13867TIP3 H198175 1.152 9.949 12.775 2.0040 -0.6503 -0.6743 13867TIP3 H298176 1.193 9.863 12.893 1.7826 -1.8593 -1.4636 13868TIP3 OH298177 3.405 2.225 12.453 0.4987 0.5422 -0.2895 13868TIP3 H198178 3.471 2.186 12.396 0.8520 -0.1811 0.5800 13868TIP3 H298179 3.322 2.188 12.423 0.5265 1.1238 -1.1118 13869TIP3 OH298180 1.458 0.192 10.783 0.2046 -0.2833 0.2142 13869TIP3 H198181 1.457 0.166 10.691 0.2115 -0.3180 0.2231 13869TIP3 H298182 1.521 0.263 10.788 -1.2090 1.0366 -0.1545 13870TIP3 OH298183 7.320 8.586 10.439 -0.1726 0.0987 -0.1102 13870TIP3 H198184 7.388 8.549 10.496 -1.3233 -1.6888 0.1624 13870TIP3 H298185 7.322 8.531 10.361 0.8183 2.0092 -1.5277 13871TIP3 OH298186 8.122 6.341 0.549 -0.0941 -0.1022 -0.1663 13871TIP3 H198187 8.038 6.343 0.595 0.2725 0.9418 0.5105 13871TIP3 H298188 8.102 6.304 0.463 -1.1549 -0.3167 0.1617 13872TIP3 OH298189 3.822 4.313 1.776 0.2486 0.7289 -0.8750 13872TIP3 H198190 3.775 4.389 1.812 0.7504 0.3901 0.5906 13872TIP3 H298191 3.861 4.271 1.853 0.5229 -0.6491 -1.7277 13873TIP3 OH298192 3.820 8.544 10.992 0.3761 0.1603 0.4454 13873TIP3 H198193 3.771 8.485 11.049 0.4251 1.3601 1.7963 13873TIP3 H298194 3.820 8.500 10.907 -1.9314 -0.4991 0.6965 13874TIP3 OH298195 9.297 4.652 12.722 0.8351 0.2262 0.0067 13874TIP3 H198196 9.220 4.602 12.750 1.0427 -1.2445 -1.8748 13874TIP3 H298197 9.279 4.741 12.751 -2.2560 0.2279 -1.5632 13875TIP3 OH298198 4.993 8.964 11.694 1.3701 0.7846 -0.0314 13875TIP3 H198199 5.061 8.904 11.723 1.2657 0.4900 -0.3870 13875TIP3 H298200 4.950 8.992 11.775 1.1909 0.1056 0.1144 13876TIP3 OH298201 5.098 0.780 3.696 0.2638 0.6334 -0.4956 13876TIP3 H198202 5.142 0.811 3.775 -0.4230 1.5433 -0.4483 13876TIP3 H298203 5.055 0.858 3.660 -0.4452 -0.0131 -1.0975 13877TIP3 OH298204 7.695 0.391 10.294 -0.2121 -0.0138 -0.7681 13877TIP3 H198205 7.630 0.461 10.296 0.6615 0.8246 1.1134 13877TIP3 H298206 7.658 0.321 10.348 -0.0132 0.0236 -0.5818 13878TIP3 OH298207 4.092 4.797 0.516 -0.6457 0.4780 0.4694 13878TIP3 H198208 4.085 4.885 0.478 -0.4248 0.3773 0.1906 13878TIP3 H298209 4.100 4.739 0.440 0.1765 0.3023 0.6858 13879TIP3 OH298210 7.839 6.873 0.865 -0.0190 0.3701 -0.1006 13879TIP3 H198211 7.867 6.849 0.954 -1.4457 -1.2125 -0.0273 13879TIP3 H298212 7.903 6.831 0.808 0.5411 0.8597 0.1589 13880TIP3 OH298213 5.681 11.069 3.625 -0.2495 -0.2279 -0.0846 13880TIP3 H198214 5.699 11.043 3.535 -1.8685 1.2608 -0.9076 13880TIP3 H298215 5.586 11.077 3.629 -0.0882 3.9704 0.3714 13881TIP3 OH298216 1.338 1.696 2.844 0.2959 0.1683 -0.0584 13881TIP3 H198217 1.418 1.743 2.822 -0.2016 1.9473 1.6700 13881TIP3 H298218 1.316 1.725 2.932 -2.6827 0.3856 -0.7607 13882TIP3 OH298219 3.487 0.425 11.783 -0.9015 0.0011 -0.2046 13882TIP3 H198220 3.548 0.470 11.841 -0.4018 -1.7035 0.6729 13882TIP3 H298221 3.416 0.396 11.841 -0.7436 -1.1201 -0.5466 13883TIP3 OH298222 3.737 9.408 9.247 -0.3321 0.0508 0.6806 13883TIP3 H198223 3.658 9.440 9.204 -0.1187 -0.3696 -0.0495 13883TIP3 H298224 3.715 9.404 9.340 -2.6158 -3.9972 0.1656 13884TIP3 OH298225 4.447 3.748 9.652 -0.4257 -0.1132 0.1635 13884TIP3 H198226 4.436 3.687 9.725 1.9017 -1.9754 -0.9066 13884TIP3 H298227 4.511 3.811 9.683 -1.3382 0.6159 0.5838 13885TIP3 OH298228 0.658 1.132 12.926 -0.2619 0.1684 -0.4684 13885TIP3 H198229 0.658 1.046 12.969 -4.2651 -1.2711 -2.7661 13885TIP3 H298230 0.618 1.191 12.989 -0.8746 -0.5794 -0.1410 13886TIP3 OH298231 1.651 8.970 10.932 -0.1255 0.5620 -0.2687 13886TIP3 H198232 1.648 9.063 10.910 0.6020 1.2826 2.3216 13886TIP3 H298233 1.744 8.951 10.944 -0.3168 -0.3483 -0.1825 13887TIP3 OH298234 1.210 6.233 11.612 -0.0203 -0.0296 0.2480 13887TIP3 H198235 1.225 6.233 11.706 -2.2740 -0.0640 0.6721 13887TIP3 H298236 1.128 6.283 11.601 -1.3460 -2.3535 -1.3444 13888TIP3 OH298237 3.735 9.202 13.421 -0.6354 -0.4196 0.6473 13888TIP3 H198238 3.682 9.196 13.501 1.2118 -1.2066 1.8784 13888TIP3 H298239 3.715 9.122 13.373 -2.1976 0.3275 -0.0177 13889TIP3 OH298240 1.691 11.065 12.452 -0.2183 -0.4029 0.2712 13889TIP3 H198241 1.671 11.103 12.538 0.8926 -2.2156 1.4195 13889TIP3 H298242 1.630 10.991 12.445 1.2741 -1.7334 0.6600 13890TIP3 OH298243 0.165 5.275 2.554 0.1965 0.3117 0.5378 13890TIP3 H198244 0.069 5.275 2.556 0.1761 0.2810 -0.3998 13890TIP3 H298245 0.189 5.185 2.532 0.4591 0.2163 1.1865 13891TIP3 OH298246 9.711 8.340 12.720 -0.4162 -0.3187 -0.4164 13891TIP3 H198247 9.741 8.413 12.773 -1.3799 0.5144 -0.9898 13891TIP3 H298248 9.753 8.263 12.759 0.5566 0.5181 0.2334 13892TIP3 OH298249 3.127 7.421 9.112 -0.1153 -0.3402 -0.5233 13892TIP3 H198250 3.044 7.388 9.146 -0.9379 0.9464 -1.2086 13892TIP3 H298251 3.105 7.505 9.072 1.4768 -0.0966 -0.9544 13893TIP3 OH298252 9.405 7.269 12.694 0.1128 -0.1190 -0.5855 13893TIP3 H198253 9.312 7.255 12.715 0.4611 0.3339 1.5519 13893TIP3 H298254 9.408 7.356 12.656 -0.1387 0.7558 1.2882 13894TIP3 OH298255 10.989 1.198 12.603 -0.7610 -0.2573 0.0588 13894TIP3 H198256 11.019 1.280 12.565 -0.7721 -0.2564 0.0523 13894TIP3 H298257 11.049 1.132 12.568 -0.2347 -0.1420 0.7173 13895TIP3 OH298258 1.278 5.288 9.200 -0.2083 -0.0534 -0.6465 13895TIP3 H198259 1.245 5.363 9.249 -0.7455 0.9545 -2.4453 13895TIP3 H298260 1.202 5.231 9.190 -0.1571 -0.1482 -0.4892 13896TIP3 OH298261 7.972 9.441 2.322 0.3499 -0.0497 0.0095 13896TIP3 H198262 8.018 9.373 2.274 -1.4017 -1.8161 0.7166 13896TIP3 H298263 8.041 9.491 2.365 1.6913 -1.3198 -0.5917 13897TIP3 OH298264 4.932 4.914 12.058 -0.0647 -0.1140 0.2599 13897TIP3 H198265 4.981 4.964 12.123 1.8081 -1.2585 -0.1702 13897TIP3 H298266 4.988 4.916 11.980 -1.9851 0.7638 -1.1543 13898TIP3 OH298267 8.501 4.923 1.508 -0.4568 0.2025 0.0851 13898TIP3 H198268 8.518 4.955 1.596 4.5975 -3.1948 0.7363 13898TIP3 H298269 8.454 4.840 1.522 -2.2177 1.0173 -0.7250 13899TIP3 OH298270 11.264 7.361 1.263 -0.1044 0.0901 -0.2398 13899TIP3 H198271 11.343 7.415 1.265 0.8582 -1.2658 1.5888 13899TIP3 H298272 11.202 7.407 1.320 0.0500 0.1768 -0.1431 13900TIP3 OH298273 3.294 10.152 11.365 -0.3022 0.2489 -0.9041 13900TIP3 H198274 3.317 10.222 11.304 -2.0149 0.7640 -1.0273 13900TIP3 H298275 3.351 10.166 11.440 0.1611 1.1003 -1.3958 13901TIP3 OH298276 9.234 3.009 3.234 0.3711 0.2360 0.2785 13901TIP3 H198277 9.288 2.980 3.160 1.1015 1.2121 0.4143 13901TIP3 H298278 9.174 3.073 3.196 -1.2548 -1.3793 -0.0238 13902TIP3 OH298279 1.375 8.583 1.379 0.5968 0.4458 -0.0650 13902TIP3 H198280 1.334 8.505 1.342 2.5484 0.0173 -1.5099 13902TIP3 H298281 1.423 8.621 1.305 0.6121 2.3937 0.8903 13903TIP3 OH298282 10.249 5.584 11.356 -0.1898 0.3443 -0.2212 13903TIP3 H198283 10.299 5.536 11.290 -1.0146 0.5425 -1.0209 13903TIP3 H298284 10.283 5.553 11.440 1.6908 0.9157 -0.7149 13904TIP3 OH298285 1.947 9.463 1.360 0.2429 -0.3335 0.0082 13904TIP3 H198286 1.905 9.379 1.343 0.4177 -0.2897 -0.6876 13904TIP3 H298287 1.950 9.505 1.274 -3.1311 1.9325 0.7790 13905TIP3 OH298288 0.469 10.606 3.753 0.2599 0.1668 -0.2383 13905TIP3 H198289 0.386 10.575 3.791 0.1081 0.3024 -0.4527 13905TIP3 H298290 0.453 10.605 3.659 0.4828 0.2573 -0.2767 13906TIP3 OH298291 7.898 4.558 9.752 0.9560 0.6547 -0.6309 13906TIP3 H198292 7.831 4.613 9.711 -0.4532 0.4118 1.2284 13906TIP3 H298293 7.956 4.621 9.796 -0.1429 0.7562 0.7456 13907TIP3 OH298294 9.751 6.908 4.952 0.0934 -0.7345 0.1980 13907TIP3 H198295 9.684 6.957 4.904 1.0687 0.8642 0.3774 13907TIP3 H298296 9.705 6.869 5.026 -0.9449 -1.0884 -0.6233 13908TIP3 OH298297 11.547 10.320 10.045 0.3718 0.1104 0.4544 13908TIP3 H198298 11.560 10.225 10.050 -1.6457 -0.2804 -0.7386 13908TIP3 H298299 11.534 10.347 10.136 0.1694 -0.8843 0.7340 13909TIP3 OH298300 0.036 0.324 10.623 -0.0772 0.1030 -0.0240 13909TIP3 H198301 0.102 0.256 10.634 -0.5253 -0.4404 -0.5754 13909TIP3 H298302 -0.029 0.305 10.690 0.4432 0.7878 0.6823 13910TIP3 OH298303 1.087 7.045 11.554 -0.2453 -0.5665 -0.8247 13910TIP3 H198304 1.076 7.064 11.647 2.2068 -1.1860 -0.3272 13910TIP3 H298305 1.008 6.997 11.530 -1.3647 0.4311 0.6711 13911TIP3 OH298306 3.073 6.159 10.916 -0.1951 -0.4091 -0.2222 13911TIP3 H198307 3.131 6.152 10.992 -0.2643 1.1033 -0.0027 13911TIP3 H298308 2.988 6.129 10.947 0.5376 -3.2916 -0.7219 13912TIP3 OH298309 10.588 5.349 13.620 0.3530 0.4672 0.8325 13912TIP3 H198310 10.588 5.258 13.648 -0.5142 0.2821 0.2964 13912TIP3 H298311 10.639 5.349 13.539 -0.9371 0.1294 -0.0347 13913TIP3 OH298312 11.228 3.872 9.257 -0.0090 -0.1599 -0.2466 13913TIP3 H198313 11.229 3.946 9.317 0.1492 -0.9042 0.6903 13913TIP3 H298314 11.179 3.903 9.181 0.3319 0.9989 -0.0060 13914TIP3 OH298315 2.773 4.294 10.056 -0.2407 0.1412 0.3778 13914TIP3 H198316 2.777 4.317 9.964 -0.8405 3.8206 1.1317 13914TIP3 H298317 2.864 4.291 10.085 -0.0647 -0.7677 -0.2542 13915TIP3 OH298318 9.424 8.129 9.399 -0.2988 0.0398 -0.0554 13915TIP3 H198319 9.460 8.043 9.419 0.7446 0.6655 0.8467 13915TIP3 H298320 9.496 8.176 9.357 -0.8266 0.5265 -0.4457 13916TIP3 OH298321 2.877 4.836 10.400 0.6851 -0.0077 0.4002 13916TIP3 H198322 2.961 4.844 10.445 1.8529 -0.9303 -1.4926 13916TIP3 H298323 2.881 4.899 10.328 -0.9562 1.1240 1.2398 13917TIP3 OH298324 1.462 5.517 12.566 -0.2061 0.0971 0.5902 13917TIP3 H198325 1.402 5.579 12.607 -0.7262 1.3609 -1.8790 13917TIP3 H298326 1.463 5.442 12.625 -3.0687 0.6320 1.4876 13918TIP3 OH298327 6.835 10.276 1.299 -0.2171 -0.4410 -0.3048 13918TIP3 H198328 6.921 10.317 1.296 -0.3866 -0.1298 -1.0695 13918TIP3 H298329 6.839 10.206 1.235 0.0309 -1.5843 0.9115 13919TIP3 OH298330 0.485 10.642 13.328 -0.9628 -0.0173 0.0799 13919TIP3 H198331 0.501 10.733 13.350 0.2812 -0.0203 -0.7144 13919TIP3 H298332 0.543 10.624 13.254 0.5440 -2.0643 1.6184 13920TIP3 OH298333 5.832 11.567 12.644 0.1621 -0.5562 -0.0229 13920TIP3 H198334 5.813 11.645 12.696 1.5494 0.0949 -0.4272 13920TIP3 H298335 5.790 11.495 12.691 3.6472 -0.5193 3.6947 13921TIP3 OH298336 1.374 8.430 2.159 0.2152 0.5560 -0.0679 13921TIP3 H198337 1.388 8.348 2.206 1.1127 0.2773 -0.7951 13921TIP3 H298338 1.457 8.477 2.166 -0.5437 1.7943 1.0545 13922TIP3 OH298339 0.384 2.921 13.284 -0.1243 -0.7034 -0.0801 13922TIP3 H198340 0.315 2.874 13.333 -2.4366 2.1351 -0.3353 13922TIP3 H298341 0.394 3.004 13.330 1.1556 0.0726 -1.6572 13923TIP3 OH298342 8.241 6.117 8.643 0.2568 -0.4771 0.4426 13923TIP3 H198343 8.336 6.126 8.655 0.6548 -1.6144 -1.4931 13923TIP3 H298344 8.231 6.052 8.574 -1.9788 -0.8465 1.0160 13924TIP3 OH298345 10.264 9.279 12.817 -0.3582 0.3767 -0.3608 13924TIP3 H198346 10.290 9.188 12.832 -0.1723 0.1509 -1.8845 13924TIP3 H298347 10.264 9.318 12.904 1.2944 -0.6270 0.1502 13925TIP3 OH298348 0.006 8.764 1.956 0.5259 0.5676 0.3567 13925TIP3 H198349 0.042 8.791 2.040 0.3986 -0.4496 0.7450 13925TIP3 H298350 -0.029 8.845 1.918 -0.3268 0.8692 1.7265 13926TIP3 OH298351 11.010 8.311 8.487 -0.3640 -0.3872 -0.4460 13926TIP3 H198352 10.988 8.233 8.538 -0.0190 1.0758 2.1537 13926TIP3 H298353 11.088 8.347 8.531 -0.5552 1.4442 -1.5072 13927TIP3 OH298354 2.047 0.498 13.418 0.2901 0.7728 0.3774 13927TIP3 H198355 1.979 0.439 13.451 -0.2288 0.8228 -0.5619 13927TIP3 H298356 2.043 0.574 13.476 -0.3013 0.6736 0.4726 13928TIP3 OH298357 1.790 10.121 12.000 0.1731 0.3694 0.2955 13928TIP3 H198358 1.803 10.206 12.041 -4.3521 1.9034 -0.8257 13928TIP3 H298359 1.784 10.140 11.907 -0.0397 -1.3666 -0.0838 13929TIP3 OH298360 7.331 11.171 1.700 -0.3090 -0.2468 -0.0086 13929TIP3 H198361 7.285 11.178 1.783 0.5236 1.3431 0.3508 13929TIP3 H298362 7.424 11.172 1.723 -0.0648 0.1970 -0.9510 13930TIP3 OH298363 1.501 8.512 0.071 0.5177 -0.2365 0.7307 13930TIP3 H198364 1.582 8.563 0.079 -0.3292 0.8265 4.6376 13930TIP3 H298365 1.432 8.578 0.062 -0.0587 -1.0876 -1.4841 13931TIP3 OH298366 1.814 6.515 10.401 -0.1993 0.0918 0.1926 13931TIP3 H198367 1.728 6.484 10.430 -0.2903 2.5264 2.8672 13931TIP3 H298368 1.797 6.555 10.315 -1.6064 -0.0068 0.4011 13932TIP3 OH298369 1.416 10.927 13.057 -0.0397 0.0934 -0.1458 13932TIP3 H198370 1.492 10.895 13.103 -0.4176 -2.3761 -1.1125 13932TIP3 H298371 1.343 10.875 13.091 -0.8388 0.5101 -1.1615 13933TIP3 OH298372 5.415 6.810 10.338 -0.1029 -0.5523 -0.4854 13933TIP3 H198373 5.331 6.851 10.357 -0.8105 -1.2901 -1.8587 13933TIP3 H298374 5.479 6.858 10.392 -1.5234 -0.6464 1.3891 13934TIP3 OH298375 10.548 6.124 1.053 -0.5392 0.0658 -0.2275 13934TIP3 H198376 10.499 6.114 1.135 -1.1274 -1.1041 -0.6928 13934TIP3 H298377 10.487 6.169 0.994 -0.3004 0.4493 -0.1868 13935TIP3 OH298378 4.703 7.157 12.267 0.2645 -0.0988 -0.2710 13935TIP3 H198379 4.759 7.153 12.345 0.0703 -1.5740 -0.1741 13935TIP3 H298380 4.760 7.127 12.196 -0.1017 -0.6282 -0.3460 13936TIP3 OH298381 1.511 5.815 12.213 -0.2031 0.4787 -0.0020 13936TIP3 H198382 1.582 5.843 12.270 -0.8213 0.0380 0.9989 13936TIP3 H298383 1.485 5.729 12.246 -1.3503 0.7306 -0.1978 13937TIP3 OH298384 10.036 8.273 8.905 -0.6347 -0.8230 -0.6966 13937TIP3 H198385 10.005 8.275 8.815 1.0153 -1.0129 -1.3135 13937TIP3 H298386 10.130 8.291 8.898 -0.5758 -0.2830 1.0420 13938TIP3 OH298387 0.084 6.230 10.269 -0.2235 0.1722 -0.2536 13938TIP3 H198388 0.166 6.193 10.302 -0.5883 -0.2663 0.1701 13938TIP3 H298389 0.039 6.264 10.346 0.5317 2.4197 -0.7375 13939TIP3 OH298390 0.885 4.736 11.217 0.9591 -0.0305 0.4277 13939TIP3 H198391 0.875 4.825 11.182 -1.7665 -0.4159 0.0436 13939TIP3 H298392 0.846 4.740 11.304 0.6961 -0.8705 0.3543 13940TIP3 OH298393 8.783 0.534 11.249 0.4580 0.0350 0.1072 13940TIP3 H198394 8.724 0.596 11.291 0.4021 0.4227 -0.5317 13940TIP3 H298395 8.758 0.534 11.157 1.3387 0.0790 -0.1466 13941TIP3 OH298396 10.705 9.306 11.076 -0.6850 -0.2277 0.4650 13941TIP3 H198397 10.619 9.346 11.082 0.1056 1.4288 1.6859 13941TIP3 H298398 10.748 9.329 11.158 1.1650 -0.3624 -0.4103 13942TIP3 OH298399 10.058 10.429 9.259 -0.2535 -0.4019 0.3775 13942TIP3 H198400 9.986 10.400 9.315 0.5982 0.6682 2.1193 13942TIP3 H298401 10.137 10.403 9.306 0.4987 1.1022 0.0233 13943TIP3 OH298402 10.705 4.064 12.190 0.8085 -0.0214 -0.3166 13943TIP3 H198403 10.661 4.143 12.159 -0.2980 -0.2787 0.5341 13943TIP3 H298404 10.635 3.998 12.195 1.7213 -1.0951 -1.0942 13944TIP3 OH298405 3.409 9.752 12.924 0.1744 -0.1500 0.6851 13944TIP3 H198406 3.355 9.796 12.858 -0.4417 -0.7479 0.7838 13944TIP3 H298407 3.426 9.820 12.989 -1.5689 -0.2672 1.3198 13945TIP3 OH298408 7.570 8.797 9.477 -0.2570 -0.7849 0.2124 13945TIP3 H198409 7.583 8.876 9.424 1.1696 -0.9120 0.3360 13945TIP3 H298410 7.505 8.823 9.543 1.6918 0.9792 1.5758 13946TIP3 OH298411 0.581 10.306 9.648 0.4578 -0.4051 -0.2462 13946TIP3 H198412 0.595 10.381 9.706 1.0844 -0.5095 -0.2485 13946TIP3 H298413 0.501 10.327 9.600 -1.5144 -1.3904 2.3632 13947TIP3 OH298414 11.556 3.806 12.786 -0.0205 0.0133 0.5943 13947TIP3 H198415 11.553 3.885 12.840 -2.1480 0.8077 -0.5485 13947TIP3 H298416 11.643 3.806 12.747 -0.3949 2.6436 -0.4795 13948TIP3 OH298417 7.534 9.714 13.039 -0.0302 -0.0628 -0.4620 13948TIP3 H198418 7.496 9.704 13.127 0.6697 0.7979 -0.0487 13948TIP3 H298419 7.507 9.801 13.011 2.1814 0.8745 0.1367 13949TIP3 OH298420 2.513 9.923 12.926 0.6510 -0.4236 0.9008 13949TIP3 H198421 2.482 9.931 12.836 -0.4002 2.2873 1.3878 13949TIP3 H298422 2.568 9.845 12.927 0.5833 -0.5862 -2.0351 13950TIP3 OH298423 0.829 5.432 4.946 -0.1048 -1.0243 -0.2582 13950TIP3 H198424 0.825 5.391 5.032 -1.6766 -0.2191 0.0939 13950TIP3 H298425 0.917 5.468 4.940 1.5813 -4.7249 -0.7822 13951TIP3 OH298426 6.293 8.161 10.390 -0.1803 -0.0292 -0.3268 13951TIP3 H198427 6.361 8.182 10.454 0.2433 1.4838 -1.2246 13951TIP3 H298428 6.233 8.236 10.394 -0.4192 -0.1573 -1.3387 13952TIP3 OH298429 2.334 0.373 10.382 -0.1823 0.6375 -0.2729 13952TIP3 H198430 2.425 0.343 10.389 -0.1010 1.1112 1.0062 13952TIP3 H298431 2.318 0.419 10.464 -1.6409 0.4170 -0.4097 13953TIP3 OH298432 8.126 6.288 0.224 0.0329 -0.0857 0.0946 13953TIP3 H198433 8.133 6.314 0.132 1.4688 -0.9548 -0.0851 13953TIP3 H298434 8.209 6.243 0.242 -0.1359 0.2455 1.8785 13954TIP3 OH298435 4.882 8.507 10.205 -0.3188 -0.4267 0.2642 13954TIP3 H198436 4.841 8.592 10.222 -0.5475 -0.4589 -0.1155 13954TIP3 H298437 4.961 8.508 10.259 -1.7965 -1.1746 2.5523 13955TIP3 OH298438 2.035 7.254 13.520 -0.2849 0.3480 -0.5025 13955TIP3 H198439 2.064 7.165 13.537 1.5487 1.1272 0.6858 13955TIP3 H298440 2.112 7.299 13.488 -1.2226 1.4962 -1.2332 13956TIP3 OH298441 2.208 1.676 9.894 -0.3050 0.1258 0.2745 13956TIP3 H198442 2.194 1.751 9.835 1.1289 -0.2682 -0.6091 13956TIP3 H298443 2.162 1.604 9.851 -2.8623 0.7277 1.8086 13957TIP3 OH298444 11.451 8.464 11.980 0.1518 -0.1961 -0.8418 13957TIP3 H198445 11.387 8.445 12.049 0.5127 0.7433 -0.2333 13957TIP3 H298446 11.398 8.473 11.900 -0.3372 -0.6258 -0.5755 13958TIP3 OH298447 6.191 4.754 4.234 -0.1179 0.2262 0.2453 13958TIP3 H198448 6.225 4.775 4.321 1.1037 -0.8577 0.0533 13958TIP3 H298449 6.208 4.661 4.222 0.0865 0.4252 -1.3097 13959TIP3 OH298450 10.949 6.417 11.626 0.1279 0.4196 -0.3739 13959TIP3 H198451 10.927 6.468 11.548 1.9931 1.3201 -0.3733 13959TIP3 H298452 10.987 6.482 11.686 0.5716 -0.6148 0.4846 13960TIP3 OH298453 10.152 8.498 1.627 -0.4623 0.3637 -0.8786 13960TIP3 H198454 10.185 8.443 1.555 2.4641 1.3398 -0.4460 13960TIP3 H298455 10.064 8.465 1.645 -0.0323 -2.0652 -2.7111 13961TIP3 OH298456 0.949 8.456 9.781 0.1537 0.5409 -0.1797 13961TIP3 H198457 0.860 8.480 9.808 -0.9012 0.3363 -3.0882 13961TIP3 H298458 1.004 8.486 9.853 -2.1981 1.1413 1.5165 13962TIP3 OH298459 8.614 6.899 4.751 -0.0500 -0.3109 0.2394 13962TIP3 H198460 8.538 6.917 4.806 -1.3093 0.6351 -1.7299 13962TIP3 H298461 8.612 6.805 4.737 -0.6792 -0.3323 0.4410 13963TIP3 OH298462 6.070 11.263 0.907 0.2308 -0.0918 -0.1493 13963TIP3 H198463 5.986 11.223 0.932 0.5836 -0.4053 0.5461 13963TIP3 H298464 6.078 11.340 0.963 0.2652 0.1144 -0.4344 13964TIP3 OH298465 0.810 5.154 12.899 -0.4008 -0.7657 0.3844 13964TIP3 H198466 0.873 5.225 12.882 -0.2032 -0.6448 1.5499 13964TIP3 H298467 0.798 5.112 12.813 2.3055 -1.6546 0.3467 13965TIP3 OH298468 2.681 9.014 13.561 0.3044 -0.0232 -0.5753 13965TIP3 H198469 2.610 9.074 13.584 0.9188 0.4390 0.1222 13965TIP3 H298470 2.649 8.928 13.590 0.4845 0.3462 0.7797 13966TIP3 OH298471 5.259 5.417 1.244 -0.2818 -0.1908 0.0390 13966TIP3 H198472 5.201 5.493 1.235 -0.2507 0.0082 1.3000 13966TIP3 H298473 5.202 5.348 1.279 -0.0394 -0.3669 0.0861 13967TIP3 OH298474 5.517 10.814 3.520 0.4933 0.0911 -0.8921 13967TIP3 H198475 5.466 10.758 3.461 -1.9663 0.9958 0.2606 13967TIP3 H298476 5.572 10.753 3.568 -1.6719 -1.3667 -0.1011 13968TIP3 OH298477 9.415 11.384 8.863 -0.1159 0.3593 -0.1750 13968TIP3 H198478 9.382 11.406 8.950 -1.1046 0.5742 -0.5818 13968TIP3 H298479 9.356 11.314 8.832 1.1470 -0.7857 -0.0848 13969TIP3 OH298480 0.251 6.629 8.871 0.3959 -0.1340 -0.3443 13969TIP3 H198481 0.252 6.711 8.822 -0.9772 -0.5435 -1.1135 13969TIP3 H298482 0.218 6.564 8.809 -1.7072 -0.6240 1.1352 13970TIP3 OH298483 10.079 1.551 0.141 0.1470 0.1334 0.2221 13970TIP3 H198484 10.004 1.504 0.177 0.8214 0.3187 2.0074 13970TIP3 H298485 10.145 1.483 0.127 -0.0062 0.1057 -0.3605 13971TIP3 OH298486 8.642 3.213 1.424 -0.6208 -0.4106 -0.9606 13971TIP3 H198487 8.700 3.172 1.361 -0.0193 -2.0144 0.5657 13971TIP3 H298488 8.696 3.276 1.470 -0.6339 -0.3998 -0.9598 13972TIP3 OH298489 2.542 5.367 1.088 -0.4222 0.3248 0.0638 13972TIP3 H198490 2.559 5.298 1.152 0.2437 -0.3423 -0.7926 13972TIP3 H298491 2.459 5.405 1.115 -0.5422 -0.4682 0.8617 13973TIP3 OH298492 6.321 7.306 9.600 0.0583 0.1023 0.0971 13973TIP3 H198493 6.260 7.294 9.673 -0.7392 1.0144 -0.3891 13973TIP3 H298494 6.293 7.242 9.534 -0.8729 1.0126 -0.4202 13974TIP3 OH298495 1.382 9.772 13.524 -0.1237 0.1218 0.4740 13974TIP3 H198496 1.455 9.812 13.571 -0.3890 -0.2461 1.2192 13974TIP3 H298497 1.304 9.818 13.556 -0.1886 0.9177 -0.7473 13975TIP3 OH298498 3.190 1.612 10.487 0.1126 -0.2200 0.1188 13975TIP3 H198499 3.157 1.560 10.560 -1.6451 0.7902 0.1088 13975TIP3 H298500 3.180 1.555 10.411 2.5716 -1.5211 0.6941 13976TIP3 OH298501 10.750 9.920 0.736 -0.4509 0.0736 -0.1515 13976TIP3 H198502 10.739 10.014 0.750 0.8075 0.4339 -1.2977 13976TIP3 H298503 10.697 9.901 0.658 -0.3843 -0.0840 -0.1600 13977TIP3 OH298504 5.077 10.170 10.308 -0.4182 0.3700 -0.0885 13977TIP3 H198505 5.030 10.158 10.225 -0.4067 0.2695 -0.0808 13977TIP3 H298506 5.016 10.141 10.375 0.4502 -1.9582 -0.2210 13978TIP3 OH298507 6.563 11.111 11.593 -0.2857 0.5514 0.4008 13978TIP3 H198508 6.640 11.082 11.642 -0.7560 -1.2761 0.1392 13978TIP3 H298509 6.489 11.087 11.650 -0.7153 1.0232 0.0450 13979TIP3 OH298510 5.582 7.911 11.190 -0.0257 0.0334 -0.3927 13979TIP3 H198511 5.647 7.923 11.259 2.1023 -2.2846 -1.8204 13979TIP3 H298512 5.615 7.965 11.118 0.4458 -1.2189 -1.1527 13980TIP3 OH298513 3.564 2.642 9.707 0.0886 -0.4430 0.0299 13980TIP3 H198514 3.647 2.661 9.750 0.1387 -0.7895 0.0887 13980TIP3 H298515 3.584 2.572 9.645 0.2758 0.8299 -1.4195 13981TIP3 OH298516 6.711 10.678 11.752 0.1878 -0.6498 -0.5128 13981TIP3 H198517 6.805 10.691 11.763 0.1126 -0.1419 -0.4603 13981TIP3 H298518 6.692 10.712 11.664 0.1764 -1.4178 -0.8137 13982TIP3 OH298519 3.357 10.641 1.203 -0.2707 0.1554 -0.0859 13982TIP3 H198520 3.428 10.603 1.255 0.4383 0.2859 -0.9349 13982TIP3 H298521 3.382 10.623 1.113 -0.7856 1.1616 -0.4357 13983TIP3 OH298522 1.427 0.662 1.810 -0.5774 0.2437 0.2401 13983TIP3 H198523 1.419 0.754 1.783 0.9591 -0.1798 -1.9367 13983TIP3 H298524 1.499 0.662 1.872 0.1346 0.4084 -0.5596 13984TIP3 OH298525 0.281 6.976 1.358 -0.2172 -0.0333 -0.6321 13984TIP3 H198526 0.260 6.991 1.266 0.1138 1.8786 -0.4522 13984TIP3 H298527 0.364 6.928 1.356 0.0481 0.4335 -1.3383 13985TIP3 OH298528 2.676 7.162 11.823 -0.0856 -0.1831 0.0230 13985TIP3 H198529 2.733 7.131 11.751 -2.3721 0.3272 -2.1259 13985TIP3 H298530 2.700 7.106 11.897 2.0362 -1.0925 -1.2440 13986TIP3 OH298531 1.468 9.972 3.624 0.0102 -0.3205 -0.0856 13986TIP3 H198532 1.502 10.023 3.551 0.6585 -1.3941 -0.5510 13986TIP3 H298533 1.387 9.934 3.591 -0.6337 0.6144 0.3615 13987TIP3 OH298534 2.691 8.647 12.526 0.7379 -0.1255 0.1354 13987TIP3 H198535 2.770 8.616 12.570 -0.0439 0.2744 1.9076 13987TIP3 H298536 2.619 8.610 12.577 -0.2107 1.8426 0.2864 13988TIP3 OH298537 9.667 8.471 11.403 -0.0046 -0.3235 0.1941 13988TIP3 H198538 9.684 8.424 11.484 0.4623 0.5759 0.6345 13988TIP3 H298539 9.720 8.425 11.337 0.9992 0.0063 0.7590 13989TIP3 OH298540 9.120 9.049 11.511 0.2211 -0.1925 0.1998 13989TIP3 H198541 9.121 9.057 11.415 -0.0025 -1.2588 0.1021 13989TIP3 H298542 9.085 9.133 11.541 -1.6110 -0.5642 -0.7429 13990TIP3 OH298543 7.859 9.879 1.486 0.3587 0.4300 -0.4536 13990TIP3 H198544 7.891 9.887 1.396 0.3768 1.4697 -0.3600 13990TIP3 H298545 7.765 9.865 1.477 0.3557 0.5640 -0.6312 13991TIP3 OH298546 6.826 0.409 13.140 -0.0787 -0.3924 0.3329 13991TIP3 H198547 6.762 0.358 13.189 -0.7110 0.4378 0.3983 13991TIP3 H298548 6.845 0.357 13.062 0.7791 -1.6387 1.3319 13992TIP3 OH298549 3.140 10.064 10.832 -0.3587 0.4655 -0.1986 13992TIP3 H198550 3.226 10.101 10.813 0.4772 -1.8441 -1.3214 13992TIP3 H298551 3.078 10.126 10.795 0.9056 1.2305 -1.0993 13993TIP3 OH298552 2.297 11.001 0.380 0.1194 0.6009 -0.1643 13993TIP3 H198553 2.273 10.924 0.432 -0.2029 0.7285 -0.1162 13993TIP3 H298554 2.307 10.968 0.291 -0.2184 0.5380 -0.1801 13994TIP3 OH298555 3.156 4.574 9.813 -0.0722 0.4090 -0.7646 13994TIP3 H198556 3.250 4.591 9.807 0.3857 -1.6609 -0.1806 13994TIP3 H298557 3.126 4.574 9.722 0.4986 1.0294 -0.9575 13995TIP3 OH298558 4.916 6.240 3.783 0.0426 0.3461 -0.7982 13995TIP3 H198559 4.845 6.191 3.741 1.1399 -2.6669 0.5590 13995TIP3 H298560 4.873 6.313 3.827 -2.2955 -1.4909 0.1513 13996TIP3 OH298561 7.201 10.864 11.457 -0.4781 -0.6266 -0.7325 13996TIP3 H198562 7.144 10.787 11.470 1.2467 -2.2488 -2.1628 13996TIP3 H298563 7.288 10.827 11.442 1.2085 1.7558 2.0222 13997TIP3 OH298564 2.676 0.426 8.973 0.3308 0.2015 0.3131 13997TIP3 H198565 2.754 0.384 8.937 -0.0481 0.0466 -0.3409 13997TIP3 H298566 2.675 0.514 8.935 0.2588 0.2519 0.4285 13998TIP3 OH298567 8.183 2.615 8.943 0.4382 -0.2955 -0.8310 13998TIP3 H198568 8.216 2.610 8.853 1.4266 0.3417 -0.5257 13998TIP3 H298569 8.261 2.601 8.998 0.2931 1.4978 -0.0772 13999TIP3 OH298570 4.367 0.767 4.863 0.3509 -0.0121 0.2205 13999TIP3 H198571 4.274 0.747 4.853 0.7146 -1.3717 -0.7175 13999TIP3 H298572 4.380 0.774 4.957 -0.6162 -0.2430 0.3839 14000TIP3 OH298573 2.403 1.861 4.316 0.8166 0.4835 -0.1318 14000TIP3 H198574 2.359 1.855 4.401 1.6884 -1.3986 0.2361 14000TIP3 H298575 2.480 1.916 4.333 0.1296 1.4830 -0.1325 14001TIP3 OH298576 8.798 8.337 8.027 -0.6238 -0.2805 -0.0979 14001TIP3 H198577 8.714 8.379 8.012 -0.9550 -0.3691 1.3817 14001TIP3 H298578 8.790 8.296 8.113 1.1081 0.1964 0.3365 14002TIP3 OH298579 3.804 8.147 11.568 0.1771 -0.3086 -0.3199 14002TIP3 H198580 3.871 8.215 11.577 -1.9858 1.7939 1.1720 14002TIP3 H298581 3.853 8.065 11.565 2.8975 1.2111 -1.6883 14003TIP3 OH298582 10.694 10.344 10.310 -0.9020 -0.2078 -0.5085 14003TIP3 H198583 10.712 10.317 10.220 1.2721 0.6608 -0.3806 14003TIP3 H298584 10.713 10.438 10.312 -2.4904 0.1300 0.4938 14004TIP3 OH298585 0.268 9.485 12.224 0.2186 0.1773 -0.0806 14004TIP3 H198586 0.191 9.537 12.203 -0.0881 -0.3208 -0.1957 14004TIP3 H298587 0.248 9.445 12.308 0.2168 -0.2198 -0.2709 14005TIP3 OH298588 2.974 5.431 12.765 0.3208 0.5097 0.1342 14005TIP3 H198589 3.040 5.400 12.703 0.5523 2.5147 -0.7151 14005TIP3 H298590 2.902 5.461 12.710 -2.0261 -2.8887 1.0750 14006TIP3 OH298591 2.567 9.754 3.289 0.1101 -0.7222 0.0407 14006TIP3 H198592 2.538 9.838 3.322 -0.0211 0.2317 -2.2795 14006TIP3 H298593 2.519 9.689 3.341 -0.0792 0.6220 1.5933 14007TIP3 OH298594 4.449 6.591 11.075 0.3997 -0.1566 -0.0931 14007TIP3 H198595 4.425 6.511 11.122 1.2413 -0.0460 0.5408 14007TIP3 H298596 4.429 6.572 10.983 -2.0816 -0.0773 0.3643 14008TIP3 OH298597 4.824 9.759 0.215 -0.1341 -0.3304 -0.4681 14008TIP3 H198598 4.906 9.790 0.176 0.4810 -0.7102 0.4840 14008TIP3 H298599 4.852 9.698 0.283 -1.1386 0.6559 0.8768 14009TIP3 OH298600 5.011 8.191 3.617 0.0502 0.0938 -0.3493 14009TIP3 H198601 4.931 8.209 3.667 0.5353 0.4200 0.3342 14009TIP3 H298602 5.072 8.260 3.644 0.6985 -0.3887 -0.5408 14010TIP3 OH298603 0.465 7.859 9.508 -0.6075 -0.2883 -0.0790 14010TIP3 H198604 0.393 7.892 9.563 -0.4947 0.2773 -0.2657 14010TIP3 H298605 0.518 7.806 9.568 -1.3859 -1.0332 -0.0292 14011TIP3 OH298606 7.464 8.438 12.631 -0.1969 -0.2858 0.4347 14011TIP3 H198607 7.374 8.413 12.654 -0.1624 -1.1547 -0.3143 14011TIP3 H298608 7.494 8.487 12.707 -1.4326 0.3650 0.5386 14012TIP3 OH298609 2.364 10.668 4.016 -0.7168 -0.0126 -0.2333 14012TIP3 H198610 2.285 10.661 3.963 -1.7698 -0.9597 1.3966 14012TIP3 H298611 2.426 10.609 3.973 -1.1384 0.1159 -1.0530 14013TIP3 OH298612 1.832 5.578 13.049 -0.5138 -0.0279 -0.4317 14013TIP3 H198613 1.924 5.600 13.037 -0.2875 -1.0095 -0.6362 14013TIP3 H298614 1.808 5.531 12.969 -1.0197 -0.2989 -0.1290 14014TIP3 OH298615 5.211 8.795 11.348 -0.1003 0.0852 -0.0365 14014TIP3 H198616 5.146 8.726 11.364 0.3184 -0.0727 1.0758 14014TIP3 H298617 5.285 8.772 11.404 0.9470 0.2404 -1.3239 14015TIP3 OH298618 6.550 10.876 9.906 0.4327 0.1959 -0.6412 14015TIP3 H198619 6.508 10.957 9.935 0.3979 0.4427 -1.3727 14015TIP3 H298620 6.533 10.872 9.812 1.0589 -0.2952 -0.7394 14016TIP3 OH298621 2.726 10.096 12.337 -0.7699 -0.0267 -0.2890 14016TIP3 H198622 2.813 10.126 12.310 -0.2169 -1.2471 0.0990 14016TIP3 H298623 2.674 10.176 12.339 -0.0017 0.5548 -1.7790 14017TIP3 OH298624 1.542 0.443 11.479 0.1900 0.1355 0.3173 14017TIP3 H198625 1.490 0.366 11.457 2.6150 -1.3671 -0.5810 14017TIP3 H298626 1.511 0.512 11.420 -1.8450 -0.1577 0.9683 14018TIP3 OH298627 0.673 2.390 8.980 0.3016 -0.1011 0.3094 14018TIP3 H198628 0.731 2.452 8.937 0.1264 -0.7962 -0.9979 14018TIP3 H298629 0.693 2.306 8.938 -1.0957 -0.4875 0.3663 14019TIP3 OH298630 0.962 3.169 9.984 -0.3519 -0.2519 0.0582 14019TIP3 H198631 0.871 3.143 9.997 -0.1105 -0.1910 2.2272 14019TIP3 H298632 1.009 3.086 9.974 -0.6469 -0.2751 -1.3441 14020TIP3 OH298633 5.080 11.377 11.602 0.2877 -0.1770 0.7161 14020TIP3 H198634 5.002 11.327 11.577 -0.2420 1.3329 -0.8122 14020TIP3 H298635 5.105 11.424 11.523 0.2580 2.6108 2.2416 14021TIP3 OH298636 10.077 6.744 4.372 0.0760 0.3665 -0.2675 14021TIP3 H198637 10.105 6.661 4.410 -3.1236 0.5061 2.9538 14021TIP3 H298638 10.135 6.809 4.412 -0.3999 0.0469 1.0128 14022TIP3 OH298639 4.803 10.962 12.875 0.5278 -0.2302 0.2157 14022TIP3 H198640 4.815 11.042 12.824 1.2196 -0.5291 -0.1041 14022TIP3 H298641 4.777 10.993 12.962 1.2668 0.3691 0.2352 14023TIP3 OH298642 6.020 10.234 5.339 0.0002 -0.2029 0.4313 14023TIP3 H198643 5.926 10.217 5.330 -0.2066 1.0539 0.0633 14023TIP3 H298644 6.056 10.208 5.254 -0.1727 0.2420 0.2148 14024TIP3 OH298645 1.903 7.064 8.448 -0.1128 -0.0579 0.2472 14024TIP3 H198646 1.861 7.002 8.389 0.4718 1.8251 -2.3444 14024TIP3 H298647 1.992 7.030 8.459 0.3283 0.4394 -1.4763 14025TIP3 OH298648 4.191 10.228 0.851 -0.5927 0.3006 0.2740 14025TIP3 H198649 4.232 10.312 0.874 -2.6254 1.2087 0.7733 14025TIP3 H298650 4.171 10.236 0.758 1.2798 -0.5949 -0.2556 14026TIP3 OH298651 5.075 6.605 9.768 0.6790 -0.7311 0.3906 14026TIP3 H198652 5.015 6.597 9.842 1.3797 -0.7851 0.9735 14026TIP3 H298653 5.145 6.542 9.788 1.0585 -0.4800 -0.1330 14027TIP3 OH298654 10.752 6.083 10.023 0.2082 -0.2996 0.3517 14027TIP3 H198655 10.713 6.164 9.990 0.5273 -0.2612 0.0569 14027TIP3 H298656 10.824 6.065 9.962 1.0772 0.0016 1.2624 14028TIP3 OH298657 0.862 3.495 10.574 -0.0278 0.4711 -0.1263 14028TIP3 H198658 0.889 3.418 10.624 -1.2883 -0.2428 -0.5207 14028TIP3 H298659 0.868 3.469 10.483 0.1614 1.0593 -0.2870 14029TIP3 OH298660 7.397 6.769 12.172 0.3576 0.0112 0.6701 14029TIP3 H198661 7.465 6.724 12.123 1.0500 1.4281 0.2715 14029TIP3 H298662 7.362 6.835 12.111 0.3112 0.9105 1.6317 14030TIP3 OH298663 9.266 7.259 3.632 -0.1449 0.0666 0.1915 14030TIP3 H198664 9.244 7.337 3.682 0.8384 0.8376 -0.5228 14030TIP3 H298665 9.361 7.266 3.618 -0.5852 1.1346 -3.6801 14031TIP3 OH298666 9.945 10.446 0.282 -0.0288 -0.2780 0.6734 14031TIP3 H198667 10.037 10.458 0.257 -0.1475 -1.5640 -0.4758 14031TIP3 H298668 9.915 10.534 0.307 0.8570 0.5899 -1.1675 14032TIP3 OH298669 1.285 2.277 12.475 -0.0293 0.4358 -0.1111 14032TIP3 H198670 1.374 2.269 12.509 -0.2137 -1.7426 -0.0389 14032TIP3 H298671 1.257 2.365 12.502 2.4991 1.6884 -1.2077 14033TIP3 OH298672 1.519 8.488 10.016 -0.1080 -0.5659 -0.1307 14033TIP3 H198673 1.554 8.464 9.930 -0.1078 -1.0442 0.0028 14033TIP3 H298674 1.445 8.545 9.997 -0.0109 -0.5401 -0.4417 14034TIP3 OH298675 1.624 5.872 10.555 0.3713 0.0186 0.0231 14034TIP3 H198676 1.558 5.805 10.571 -0.4636 0.8971 0.3405 14034TIP3 H298677 1.613 5.934 10.627 -0.5124 1.7588 -1.5090 14035TIP3 OH298678 5.255 6.838 9.410 -0.0270 0.2819 -0.1024 14035TIP3 H198679 5.205 6.757 9.413 -2.3926 1.5509 -1.7552 14035TIP3 H298680 5.230 6.885 9.490 1.2000 -0.4983 0.7602 14036TIP3 OH298681 2.336 6.365 12.768 0.1025 -0.5896 0.0380 14036TIP3 H198682 2.292 6.424 12.830 1.5542 -2.1037 2.6695 14036TIP3 H298683 2.329 6.278 12.808 3.1163 -1.2982 -0.7419 14037TIP3 OH298684 8.731 3.541 0.544 -0.4185 0.4181 0.3490 14037TIP3 H198685 8.723 3.542 0.449 0.7118 -1.5579 0.1637 14037TIP3 H298686 8.776 3.622 0.566 1.2475 -0.0504 -1.0695 14038TIP3 OH298687 6.498 8.307 12.181 0.1186 -0.3625 -0.1544 14038TIP3 H198688 6.406 8.294 12.204 -0.1885 0.1253 -1.0476 14038TIP3 H298689 6.537 8.220 12.185 -0.8621 -0.8989 -1.7503 14039TIP3 OH298690 3.783 7.284 2.431 0.5994 0.0963 0.4299 14039TIP3 H198691 3.875 7.312 2.430 0.7285 -0.3226 -0.3837 14039TIP3 H298692 3.784 7.202 2.481 0.5461 0.4716 1.0545 14040TIP3 OH298693 1.940 5.186 11.981 0.4154 -0.0021 -0.2607 14040TIP3 H198694 1.866 5.125 11.982 1.6796 -1.7437 -2.9519 14040TIP3 H298695 1.903 5.267 11.946 -0.1572 -1.0178 -2.1114 14041TIP3 OH298696 5.065 9.728 13.360 0.1732 0.0670 -0.4090 14041TIP3 H198697 5.026 9.732 13.272 -0.8446 -1.3911 -0.0621 14041TIP3 H298698 4.990 9.732 13.419 0.4039 -3.2012 0.2803 14042TIP3 OH298699 1.308 8.884 0.998 -0.2639 -0.0572 -0.0404 14042TIP3 H198700 1.302 8.979 0.986 -1.5316 -0.0930 0.1997 14042TIP3 H298701 1.219 8.857 1.019 -0.0670 -1.4184 -0.8628 14043TIP3 OH298702 4.491 7.647 11.969 -0.0756 0.4996 -0.1881 14043TIP3 H198703 4.570 7.593 11.973 -0.2788 0.2275 0.1746 14043TIP3 H298704 4.455 7.632 11.882 -0.4406 -0.3883 0.1079 14044TIP3 OH298705 2.830 6.968 9.316 0.4340 -0.3408 -0.2394 14044TIP3 H198706 2.825 6.942 9.408 0.2358 -1.5790 -0.5834 14044TIP3 H298707 2.840 6.886 9.268 -0.7608 0.1640 -1.4272 14045TIP3 OH298708 0.782 3.599 12.064 -0.4473 0.2688 -0.1322 14045TIP3 H198709 0.691 3.627 12.065 -0.5595 -0.1051 0.1706 14045TIP3 H298710 0.798 3.561 12.150 -0.5308 -1.3035 -0.7633 14046TIP3 OH298711 11.578 0.973 2.864 0.0096 0.4771 -0.2998 14046TIP3 H198712 11.619 1.052 2.899 -0.0509 1.4807 -2.3290 14046TIP3 H298713 11.485 0.983 2.887 0.3880 -0.4131 1.8377 14047TIP3 OH298714 1.891 1.384 0.945 0.4056 -0.3498 0.1479 14047TIP3 H198715 1.816 1.442 0.933 2.0368 2.0408 0.8288 14047TIP3 H298716 1.955 1.413 0.880 1.6272 -0.7285 1.1379 14048TIP3 OH298717 5.765 11.604 1.212 -0.2175 0.5988 -0.5137 14048TIP3 H198718 5.766 11.527 1.268 -0.4997 0.2521 -0.9771 14048TIP3 H298719 5.725 11.673 1.265 1.0321 0.7446 0.2994 14049TIP3 OH298720 5.677 6.305 9.907 0.1905 -0.5430 0.5830 14049TIP3 H198721 5.752 6.320 9.965 -0.7955 0.9558 1.5048 14049TIP3 H298722 5.607 6.275 9.965 -0.9485 1.4137 0.2948 14050TIP3 OH298723 6.159 1.406 10.196 0.0642 0.4387 0.1534 14050TIP3 H198724 6.208 1.366 10.124 -1.0866 1.7020 -1.4268 14050TIP3 H298725 6.195 1.494 10.204 -3.2118 2.2675 -2.6254 14051TIP3 OH298726 7.573 8.878 10.463 0.0496 -0.3544 0.1425 14051TIP3 H198727 7.643 8.824 10.425 -1.1653 -0.8609 -1.4439 14051TIP3 H298728 7.508 8.886 10.394 -1.9014 -0.6313 1.8434 14052TIP3 OH298729 3.417 5.448 2.300 0.2087 0.1997 0.2312 14052TIP3 H198730 3.464 5.385 2.246 0.1944 -1.0630 1.6168 14052TIP3 H298731 3.431 5.417 2.390 -1.6096 0.9106 0.8031 14053TIP3 OH298732 3.807 6.809 13.480 0.5061 -0.2340 0.1068 14053TIP3 H198733 3.759 6.794 13.398 -0.3512 -3.6019 1.1052 14053TIP3 H298734 3.898 6.789 13.458 0.1114 -2.2824 0.1798 14054TIP3 OH298735 1.061 9.295 9.447 -0.2385 0.7886 -0.1452 14054TIP3 H198736 1.077 9.203 9.428 1.9437 1.0900 -0.1208 14054TIP3 H298737 1.007 9.326 9.374 -1.8121 -0.6877 0.3419 14055TIP3 OH298738 0.682 2.383 13.122 -0.1851 0.5993 0.1953 14055TIP3 H198739 0.619 2.437 13.074 -1.5359 -1.1934 -0.1518 14055TIP3 H298740 0.675 2.296 13.083 2.0255 0.1612 0.6352 14056TIP3 OH298741 4.505 4.749 10.107 0.4992 0.1850 -0.0285 14056TIP3 H198742 4.543 4.814 10.165 -0.9322 1.3434 -0.3237 14056TIP3 H298743 4.451 4.799 10.046 -0.2455 -1.2249 -0.5875 14057TIP3 OH298744 3.402 10.533 9.486 -0.4874 0.0150 0.0048 14057TIP3 H198745 3.405 10.520 9.392 1.7690 -3.2435 0.3221 14057TIP3 H298746 3.318 10.497 9.514 -0.0369 -1.5690 -0.5818 14058TIP3 OH298747 4.400 0.563 4.152 0.0289 -0.0249 -0.3229 14058TIP3 H198748 4.316 0.533 4.187 -0.4586 0.4460 -1.0765 14058TIP3 H298749 4.462 0.549 4.224 -0.7607 -0.0397 0.3692 14059TIP3 OH298750 6.469 10.953 0.581 -0.1340 0.2991 0.4573 14059TIP3 H198751 6.380 10.978 0.555 -0.0703 1.2035 1.0815 14059TIP3 H298752 6.520 11.033 0.572 0.7936 -0.4016 -0.6214 14060TIP3 OH298753 4.633 3.483 13.114 -0.6406 0.6741 0.1006 14060TIP3 H198754 4.716 3.531 13.113 -0.5200 0.8054 3.6064 14060TIP3 H298755 4.628 3.441 13.028 2.9104 0.8849 -0.3376 14061TIP3 OH298756 1.227 11.302 1.326 -0.0242 -0.0775 -0.3315 14061TIP3 H198757 1.150 11.318 1.381 -0.1701 -1.5341 -0.0796 14061TIP3 H298758 1.291 11.367 1.356 -0.2612 -0.5340 1.2735 14062TIP3 OH298759 7.141 4.306 10.357 -0.3721 -0.0370 0.1472 14062TIP3 H198760 7.078 4.371 10.326 0.0785 -0.6906 -2.4339 14062TIP3 H298761 7.110 4.223 10.321 1.8408 -0.3885 -1.1684 14063TIP3 OH298762 5.958 4.767 1.834 -0.0184 0.0956 0.0544 14063TIP3 H198763 6.009 4.848 1.837 -0.9489 0.7119 -0.2524 14063TIP3 H298764 5.874 4.791 1.873 0.4600 -1.3305 2.1633 14064TIP3 OH298765 6.019 9.241 10.795 -0.1441 -0.0069 -0.4085 14064TIP3 H198766 6.085 9.189 10.751 -2.0943 -2.2848 -0.8989 14064TIP3 H298767 5.975 9.290 10.725 0.1481 0.4722 -0.2618 14065TIP3 OH298768 6.302 4.506 0.202 -0.1401 -0.2157 0.3454 14065TIP3 H198769 6.355 4.579 0.171 0.6355 -1.1775 -0.6666 14065TIP3 H298770 6.264 4.537 0.284 -0.2496 1.5063 -0.3119 14066TIP3 OH298771 3.045 0.726 11.400 -0.0460 0.1982 0.2342 14066TIP3 H198772 3.099 0.674 11.340 0.1318 0.6589 -0.0072 14066TIP3 H298773 2.957 0.722 11.362 -0.0428 0.0359 0.2427 14067TIP3 OH298774 0.267 1.654 12.028 -0.0737 0.1751 0.4824 14067TIP3 H198775 0.316 1.670 12.108 1.0598 1.3030 -0.3993 14067TIP3 H298776 0.269 1.559 12.017 0.4607 0.0723 1.3493 14068TIP3 OH298777 7.097 1.924 13.401 -0.1928 0.2340 -0.2271 14068TIP3 H198778 7.009 1.927 13.437 0.5243 2.1728 1.5900 14068TIP3 H298779 7.120 1.831 13.400 -2.4018 -0.3563 -1.2618 14069TIP3 OH298780 9.581 7.076 3.104 0.2770 -0.2397 -0.0605 14069TIP3 H198781 9.635 7.140 3.150 1.3533 -1.2359 0.0997 14069TIP3 H298782 9.641 7.030 3.047 -0.3530 -1.5246 0.2749 14070TIP3 OH298783 9.722 11.458 10.861 0.6251 0.2690 0.3720 14070TIP3 H198784 9.743 11.368 10.888 -0.8723 -0.0645 0.4747 14070TIP3 H298785 9.654 11.449 10.795 -0.6498 1.3663 1.4671 14071TIP3 OH298786 3.804 0.263 4.815 -0.3606 -0.1544 0.3666 14071TIP3 H198787 3.748 0.297 4.884 -1.4536 0.8022 -0.9255 14071TIP3 H298788 3.812 0.169 4.834 -2.8076 -0.4233 0.3530 14072TIP3 OH298789 8.328 8.937 10.901 0.3160 -0.0946 -0.3253 14072TIP3 H198790 8.258 8.966 10.843 -0.6933 -0.6459 0.5862 14072TIP3 H298791 8.324 8.996 10.976 2.7079 1.7137 -1.4719 14073TIP3 OH298792 1.483 9.708 11.461 -0.0009 -0.0296 -0.3949 14073TIP3 H198793 1.568 9.703 11.505 -0.7073 2.0514 1.4234 14073TIP3 H298794 1.505 9.724 11.369 1.8294 4.3808 0.5021 14074TIP3 OH298795 5.326 11.505 9.467 -0.1569 -0.3291 0.3827 14074TIP3 H198796 5.258 11.572 9.468 1.0789 1.0472 -1.0363 14074TIP3 H298797 5.406 11.554 9.445 1.1004 -2.0296 1.0292 14075TIP3 OH298798 11.630 4.942 12.551 -0.0802 -0.0189 0.3517 14075TIP3 H198799 11.571 4.867 12.553 -0.7019 0.4750 1.8140 14075TIP3 H298800 11.572 5.018 12.538 0.3815 0.3346 0.3313 14076TIP3 OH298801 0.412 3.742 2.412 0.0305 -0.2764 0.0567 14076TIP3 H198802 0.336 3.735 2.354 -0.4186 -1.0169 0.7125 14076TIP3 H298803 0.459 3.819 2.380 -0.1293 -0.7322 -1.3637 14077TIP3 OH298804 3.150 6.024 10.539 0.3135 -0.0850 -0.3411 14077TIP3 H198805 3.133 6.115 10.563 -0.5090 -0.0646 -0.9386 14077TIP3 H298806 3.110 6.015 10.452 0.9278 -0.8480 -0.5524 14078TIP3 OH298807 4.892 11.014 4.287 0.0284 -0.0767 -0.2381 14078TIP3 H198808 4.909 11.108 4.286 -0.1955 -0.0128 1.1039 14078TIP3 H298809 4.801 11.006 4.315 -0.0395 -0.6863 -0.6158 14079TIP3 OH298810 0.022 10.950 10.902 0.0031 0.2806 -0.3427 14079TIP3 H198811 -0.012 10.975 10.816 0.8473 -2.0234 -1.4344 14079TIP3 H298812 0.115 10.975 10.899 -0.1023 0.7475 0.1563 14080TIP3 OH298813 1.933 10.810 13.051 -0.2819 0.1605 0.3108 14080TIP3 H198814 1.872 10.756 13.001 -0.1518 -1.3164 1.7018 14080TIP3 H298815 1.880 10.883 13.084 -1.5268 -1.4577 2.0778 14081TIP3 OH298816 11.564 5.318 1.242 -0.0266 -0.8595 -0.3749 14081TIP3 H198817 11.583 5.324 1.148 2.9541 0.1190 0.1634 14081TIP3 H298818 11.630 5.256 1.275 -0.0288 -0.0414 1.2667 14082TIP3 OH298819 4.624 7.280 12.595 0.0444 -0.0780 0.0278 14082TIP3 H198820 4.695 7.219 12.574 -1.2906 -1.5683 -0.3651 14082TIP3 H298821 4.651 7.363 12.556 0.8929 -0.9894 -1.4380 14083TIP3 OH298822 3.660 2.342 3.730 0.2841 0.0067 -0.2473 14083TIP3 H198823 3.624 2.364 3.644 0.1060 -0.6703 -0.3529 14083TIP3 H298824 3.634 2.252 3.744 0.2274 0.1462 0.5690 14084TIP3 OH298825 2.659 6.529 8.483 -0.0789 -0.1452 0.1239 14084TIP3 H198826 2.728 6.589 8.456 -1.1960 1.3807 0.5369 14084TIP3 H298827 2.685 6.500 8.571 1.2106 -1.4846 -0.6578 14085TIP3 OH298828 6.975 9.210 12.473 0.3909 0.3388 -0.1284 14085TIP3 H198829 7.046 9.270 12.452 0.1474 0.4328 -0.6906 14085TIP3 H298830 6.947 9.235 12.561 -0.7393 2.0723 -0.9331 14086TIP3 OH298831 0.436 0.778 8.664 -0.0784 0.3733 -0.0052 14086TIP3 H198832 0.428 0.701 8.721 1.3397 -0.4426 -0.8546 14086TIP3 H298833 0.429 0.743 8.576 -0.3758 1.3635 -0.3837 14087TIP3 OH298834 4.244 9.571 13.050 0.6448 0.9183 -0.0237 14087TIP3 H198835 4.150 9.581 13.034 1.1336 2.4618 -2.4690 14087TIP3 H298836 4.260 9.477 13.039 -0.6566 0.5519 0.9390 14088TIP3 OH298837 2.502 3.963 9.833 -0.7549 -0.1107 -0.1488 14088TIP3 H198838 2.568 3.909 9.876 0.3539 2.1297 1.1849 14088TIP3 H298839 2.469 3.909 9.761 1.5246 -1.8492 -0.0074 14089TIP3 OH298840 10.648 1.690 10.779 0.2017 0.3297 0.6591 14089TIP3 H198841 10.555 1.667 10.784 0.3362 -0.0968 1.3992 14089TIP3 H298842 10.680 1.642 10.703 0.1292 -0.7169 1.2672 14090TIP3 OH298843 8.511 9.543 1.450 -0.1529 -1.0358 -0.1770 14090TIP3 H198844 8.480 9.569 1.364 -0.2276 0.7306 0.3384 14090TIP3 H298845 8.433 9.542 1.505 0.3638 2.1364 0.8200 14091TIP3 OH298846 0.589 1.846 2.695 0.2425 0.0927 0.1552 14091TIP3 H198847 0.602 1.805 2.609 -0.0691 -0.2080 0.2517 14091TIP3 H298848 0.655 1.805 2.752 1.3176 1.2069 -0.2372 14092TIP3 OH298849 7.213 5.313 9.742 -0.0571 -0.1256 -0.0993 14092TIP3 H198850 7.240 5.247 9.806 -0.0955 0.2583 0.3120 14092TIP3 H298851 7.279 5.382 9.749 -0.8626 0.5970 0.5746 14093TIP3 OH298852 3.052 8.209 10.189 -0.5155 0.3583 -0.6385 14093TIP3 H198853 2.982 8.148 10.213 -1.1374 1.4623 0.4564 14093TIP3 H298854 3.029 8.239 10.101 -0.7477 -0.2100 -0.7722 14094TIP3 OH298855 5.775 7.194 9.222 -0.0225 -0.1821 -0.2346 14094TIP3 H198856 5.735 7.109 9.204 -0.2125 -0.1348 -0.0425 14094TIP3 H298857 5.831 7.210 9.146 -0.5957 -0.1149 -0.6553 14095TIP3 OH298858 1.995 10.228 9.900 0.0426 0.5963 0.0764 14095TIP3 H198859 1.993 10.215 9.995 0.0527 0.2371 0.0255 14095TIP3 H298860 1.923 10.174 9.867 0.4473 0.2223 -0.1851 14096TIP3 OH298861 11.228 7.999 0.310 -0.0817 -0.8983 0.1891 14096TIP3 H198862 11.273 7.921 0.279 -0.6705 -1.2397 0.1769 14096TIP3 H298863 11.137 7.986 0.284 -0.2681 -0.4143 0.5796 14097TIP3 OH298864 8.534 6.497 10.807 -0.2440 -0.1315 -0.1537 14097TIP3 H198865 8.599 6.566 10.802 -0.2584 -0.0586 0.5512 14097TIP3 H298866 8.522 6.469 10.716 1.8728 -1.1825 -0.1733 14098TIP3 OH298867 10.792 11.319 12.702 0.4830 -0.9560 -0.1865 14098TIP3 H198868 10.719 11.352 12.650 0.3962 0.1536 0.6109 14098TIP3 H298869 10.752 11.291 12.784 0.9914 0.0360 0.4135 14099TIP3 OH298870 4.285 8.815 13.520 0.0596 0.1393 -0.0093 14099TIP3 H198871 4.205 8.766 13.541 -0.8151 0.6427 -1.9619 14099TIP3 H298872 4.266 8.858 13.436 3.0239 -1.1566 -1.4832 14100TIP3 OH298873 11.541 8.489 1.338 0.5978 -0.0486 -0.7773 14100TIP3 H198874 11.508 8.527 1.257 0.6126 1.4290 -0.1299 14100TIP3 H298875 11.634 8.514 1.340 0.5588 0.0741 -0.2402 14101TIP3 OH298876 8.747 0.614 12.451 0.3604 -0.5920 -0.4228 14101TIP3 H198877 8.707 0.639 12.367 0.8320 0.0994 -0.4497 14101TIP3 H298878 8.720 0.523 12.464 -2.2685 0.1872 0.1724 14102TIP3 OH298879 0.752 9.073 10.592 -0.7505 -0.2324 0.0423 14102TIP3 H198880 0.666 9.113 10.606 -0.1439 1.0462 0.2025 14102TIP3 H298881 0.806 9.107 10.663 0.1067 -0.4104 -0.5193 14103TIP3 OH298882 11.000 6.787 9.664 -0.4863 0.6242 -0.3035 14103TIP3 H198883 11.054 6.710 9.680 0.5696 1.6565 1.5486 14103TIP3 H298884 11.059 6.851 9.625 -0.5288 1.4670 0.9298 14104TIP3 OH298885 4.367 5.466 8.566 -0.1079 0.0686 -0.4538 14104TIP3 H198886 4.312 5.389 8.584 0.6385 -0.5246 -0.6631 14104TIP3 H298887 4.450 5.446 8.610 0.7940 -0.1517 -2.2004 14105TIP3 OH298888 1.253 10.063 2.209 -0.0229 0.2728 -0.4657 14105TIP3 H198889 1.258 10.153 2.241 1.5392 0.6834 -1.6849 14105TIP3 H298890 1.274 10.009 2.285 1.5094 1.0915 -0.2668 14106TIP3 OH298891 9.126 1.124 0.653 0.2585 0.5432 0.2056 14106TIP3 H198892 9.157 1.044 0.611 1.6495 1.7684 -1.2231 14106TIP3 H298893 9.119 1.101 0.746 1.4684 -0.9794 -0.0350 14107TIP3 OH298894 10.790 7.837 11.966 0.5713 -0.3188 -0.2014 14107TIP3 H198895 10.806 7.819 12.059 -2.0520 2.2962 0.9138 14107TIP3 H298896 10.828 7.924 11.952 -2.7124 1.2470 -0.2807 14108TIP3 OH298897 2.115 1.042 1.778 0.3476 0.1535 -0.0649 14108TIP3 H198898 2.040 0.991 1.810 0.0721 -0.0399 -0.9969 14108TIP3 H298899 2.135 1.005 1.692 0.1453 1.5820 -0.7677 14109TIP3 OH298900 3.881 5.008 0.845 -0.2851 0.6880 -0.1293 14109TIP3 H198901 3.810 5.011 0.780 -0.5637 1.1094 0.1901 14109TIP3 H298902 3.922 5.095 0.839 1.7126 -0.2763 -1.9571 14110TIP3 OH298903 5.234 8.855 1.664 -0.5496 -0.3716 0.2319 14110TIP3 H198904 5.202 8.827 1.578 -0.6843 -1.3664 0.5917 14110TIP3 H298905 5.321 8.890 1.646 -0.3361 -1.1148 -0.2335 14111TIP3 OH298906 10.888 4.474 3.812 -0.1763 0.1172 -0.1032 14111TIP3 H198907 10.955 4.500 3.749 0.5931 -1.9436 -0.2031 14111TIP3 H298908 10.914 4.518 3.893 2.0650 -1.5196 0.1813 14112TIP3 OH298909 6.873 3.472 9.472 0.4729 -0.7669 -0.1888 14112TIP3 H198910 6.928 3.525 9.529 1.1258 -0.1000 -1.4056 14112TIP3 H298911 6.784 3.503 9.487 0.7995 0.3806 -0.5566 14113TIP3 OH298912 7.946 5.186 3.619 -0.0206 0.2088 0.1167 14113TIP3 H198913 8.041 5.191 3.630 -0.0567 -1.4636 1.7063 14113TIP3 H298914 7.919 5.275 3.601 1.9508 0.5798 -1.4053 14114TIP3 OH298915 2.297 7.048 9.846 0.1544 0.5641 0.0051 14114TIP3 H198916 2.259 7.125 9.803 1.2445 0.7326 -0.7227 14114TIP3 H298917 2.382 7.079 9.877 -0.2599 0.1961 1.5485 14115TIP3 OH298918 8.502 1.917 3.844 -0.2602 -0.8247 -0.3918 14115TIP3 H198919 8.512 1.941 3.936 -0.6121 -0.4583 -0.4477 14115TIP3 H298920 8.587 1.935 3.805 -1.0031 2.2780 -0.8712 14116TIP3 OH298921 2.771 2.443 10.375 0.3381 0.3216 -0.2408 14116TIP3 H198922 2.847 2.392 10.402 -0.2722 0.6731 2.3796 14116TIP3 H298923 2.708 2.378 10.344 0.6687 -0.2205 0.2160 14117TIP3 OH298924 4.850 10.117 11.764 -0.9298 0.2255 -0.4333 14117TIP3 H198925 4.785 10.187 11.768 -0.4238 0.6602 1.2140 14117TIP3 H298926 4.905 10.139 11.689 -1.3678 1.0531 -0.5211 14118TIP3 OH298927 5.104 4.743 13.086 -0.0788 0.1369 -0.3003 14118TIP3 H198928 5.063 4.766 13.169 1.9022 1.0736 0.4790 14118TIP3 H298929 5.032 4.748 13.022 -1.2102 1.5380 0.9958 14119TIP3 OH298930 0.962 2.510 8.571 -0.3528 0.2092 0.2259 14119TIP3 H198931 1.052 2.482 8.554 -0.2121 0.9365 -0.2969 14119TIP3 H298932 0.943 2.571 8.500 -1.3894 -0.2149 0.1286 14120TIP3 OH298933 0.644 6.950 9.786 -1.4255 -0.1863 0.0369 14120TIP3 H198934 0.686 7.018 9.734 1.5513 -2.6817 -1.1081 14120TIP3 H298935 0.557 6.940 9.747 -0.8909 1.0400 -1.5678 14121TIP3 OH298936 1.460 4.732 13.219 -0.0516 -0.2298 0.0851 14121TIP3 H198937 1.545 4.768 13.244 0.1787 -0.3337 -0.5434 14121TIP3 H298938 1.460 4.732 13.124 -1.2731 0.9594 0.0546 14122TIP3 OH298939 9.858 6.945 2.587 0.1744 0.3711 0.0567 14122TIP3 H198940 9.824 7.033 2.601 -0.8353 0.7095 -3.5532 14122TIP3 H298941 9.951 6.957 2.568 0.5092 0.3729 1.5747 14123TIP3 OH298942 0.693 7.687 0.294 0.3579 0.0823 0.0964 14123TIP3 H198943 0.788 7.680 0.282 0.2759 0.3395 -0.7499 14123TIP3 H298944 0.669 7.609 0.344 1.1654 0.5459 1.2565 14124TIP3 OH298945 9.134 10.722 11.607 -0.0865 0.0938 -0.2657 14124TIP3 H198946 9.219 10.687 11.580 0.1562 0.3245 0.1845 14124TIP3 H298947 9.108 10.666 11.681 0.0458 0.5119 0.1029 14125TIP3 OH298948 3.960 9.875 12.135 0.1221 0.2559 -0.1640 14125TIP3 H198949 4.017 9.840 12.204 1.3145 1.7458 -0.3354 14125TIP3 H298950 4.003 9.956 12.108 -0.7279 0.0829 -2.1600 14126TIP3 OH298951 2.848 1.966 9.951 0.2918 0.0170 0.2641 14126TIP3 H198952 2.811 1.959 9.863 -0.5897 -0.7291 0.6718 14126TIP3 H298953 2.943 1.963 9.938 0.1621 -1.4822 -0.5652 14127TIP3 OH298954 5.952 8.925 13.025 0.0730 -0.3792 -0.1788 14127TIP3 H198955 5.979 8.988 13.092 -0.9441 -0.4139 0.2812 14127TIP3 H298956 5.985 8.962 12.943 -1.0932 1.1500 -0.0116 14128TIP3 OH298957 6.627 7.920 0.401 -0.2153 -0.2353 -0.3123 14128TIP3 H198958 6.668 7.986 0.457 -1.9908 0.1485 0.6329 14128TIP3 H298959 6.679 7.841 0.414 0.1179 0.1745 0.9682 14129TIP3 OH298960 9.719 7.302 0.946 -0.1087 -0.4797 0.3088 14129TIP3 H198961 9.708 7.213 0.978 -0.6570 -1.2072 -1.7952 14129TIP3 H298962 9.803 7.301 0.900 0.4989 0.4518 1.3539 14130TIP3 OH298963 2.837 4.717 1.760 0.1423 -0.4273 0.4578 14130TIP3 H198964 2.851 4.627 1.729 1.7078 -0.3082 0.7694 14130TIP3 H298965 2.924 4.756 1.761 -0.6444 1.4717 -0.7353 14131TIP3 OH298966 3.490 8.706 2.551 0.2348 1.3798 -0.7902 14131TIP3 H198967 3.532 8.621 2.553 -0.3010 1.0796 -1.5398 14131TIP3 H298968 3.558 8.768 2.579 0.9876 0.8431 -1.3939 14132TIP3 OH298969 5.899 1.311 12.659 0.0497 0.3283 -0.0582 14132TIP3 H198970 5.835 1.383 12.663 -1.0527 -0.6554 2.5913 14132TIP3 H298971 5.971 1.342 12.714 -0.4481 -0.5360 1.1257 14133TIP3 OH298972 1.802 6.428 0.527 -0.0114 0.6827 0.2513 14133TIP3 H198973 1.795 6.374 0.606 -1.0665 0.5660 0.0999 14133TIP3 H298974 1.744 6.503 0.544 -2.1009 -0.4638 -1.2664 14134TIP3 OH298975 3.774 9.485 10.908 -0.1410 0.1140 0.0016 14134TIP3 H198976 3.816 9.399 10.912 -0.4701 -0.1059 -1.0289 14134TIP3 H298977 3.841 9.544 10.875 -0.4424 -0.1295 -1.1034 14135TIP3 OH298978 2.926 6.930 3.722 0.0894 0.5910 -0.0841 14135TIP3 H198979 2.990 6.962 3.658 -0.7191 1.3925 -0.5158 14135TIP3 H298980 2.846 6.980 3.704 -0.5837 -0.1836 0.6284 14136TIP3 OH298981 6.248 5.173 9.816 0.0788 0.8836 0.3029 14136TIP3 H198982 6.162 5.172 9.775 -1.0095 -0.5861 2.4282 14136TIP3 H298983 6.239 5.231 9.892 0.0624 -1.3327 2.1158 14137TIP3 OH298984 4.348 5.960 13.098 -0.0525 -0.2301 -0.3644 14137TIP3 H198985 4.350 6.047 13.138 -0.7218 -0.3318 -0.1033 14137TIP3 H298986 4.277 5.964 13.035 -0.6357 -0.8432 0.2405 14138TIP3 OH298987 11.355 5.552 11.041 0.5727 0.3881 0.0185 14138TIP3 H198988 11.351 5.471 10.991 -0.8417 1.0909 -1.0772 14138TIP3 H298989 11.413 5.609 10.990 1.9857 -0.0747 1.0531 14139TIP3 OH298990 10.991 10.034 10.652 -0.1035 0.7161 -0.4295 14139TIP3 H198991 10.932 10.108 10.671 1.7082 1.8135 1.2894 14139TIP3 H298992 11.072 10.055 10.699 1.0420 -1.6266 -1.2049 14140TIP3 OH298993 7.230 1.577 10.843 0.0921 0.4484 0.8602 14140TIP3 H198994 7.209 1.617 10.927 -0.3432 3.4402 -0.5217 14140TIP3 H298995 7.312 1.620 10.816 -1.1755 1.6600 -1.3820 14141TIP3 OH298996 6.416 0.567 12.521 -0.2999 0.0589 0.1630 14141TIP3 H198997 6.363 0.623 12.464 -0.7731 -1.3958 -0.9049 14141TIP3 H298998 6.357 0.495 12.543 0.1190 0.2289 1.9450 14142TIP3 OH298999 4.354 8.043 8.693 -0.4338 0.0020 -0.3391 14142TIP3 H199000 4.289 8.012 8.629 -0.1545 -0.2095 -0.5258 14142TIP3 H299001 4.365 8.136 8.673 0.6520 -0.3490 -1.4942 14143TIP3 OH299002 7.839 6.898 2.065 -0.0533 0.2905 -0.8407 14143TIP3 H199003 7.915 6.943 2.101 0.9641 0.0202 -2.5034 14143TIP3 H299004 7.764 6.944 2.101 0.9051 1.2070 0.0676 14144TIP3 OH299005 1.792 0.393 12.620 -0.0578 0.0129 0.0864 14144TIP3 H199006 1.781 0.303 12.590 -1.1332 0.4684 -0.9682 14144TIP3 H299007 1.786 0.446 12.540 -0.1690 1.0772 0.7758 14145TIP3 OH299008 9.897 11.469 3.365 -0.3972 -0.0281 0.2638 14145TIP3 H199009 9.871 11.377 3.357 -0.6386 0.0869 -0.2944 14145TIP3 H299010 9.986 11.472 3.329 -0.6433 0.0771 -0.3435 14146TIP3 OH299011 4.497 8.391 11.720 -0.7177 -0.5929 -0.2743 14146TIP3 H199012 4.476 8.340 11.642 0.7143 -0.7181 -0.6049 14146TIP3 H299013 4.548 8.465 11.687 -0.5510 -0.3604 0.4797 14147TIP3 OH299014 5.871 6.972 9.855 0.3339 0.2213 -0.6687 14147TIP3 H199015 5.799 7.030 9.831 -0.6931 -1.2758 -1.3592 14147TIP3 H299016 5.909 7.012 9.933 -1.3262 0.9899 -0.1988 14148TIP3 OH299017 6.931 9.179 13.411 0.3020 -0.2577 0.4432 14148TIP3 H199018 6.964 9.155 13.497 2.6265 -1.7715 -0.7647 14148TIP3 H299019 6.948 9.103 13.356 -2.0291 0.2615 -1.1860 14149TIP3 OH299020 0.969 2.827 4.781 -0.1084 -0.3162 -0.2983 14149TIP3 H199021 0.876 2.839 4.764 -0.0455 -0.2889 -0.6343 14149TIP3 H299022 0.986 2.878 4.860 -0.0089 1.1813 -1.2519 14150TIP3 OH299023 2.524 3.368 11.216 0.6522 0.2272 0.2672 14150TIP3 H199024 2.595 3.348 11.155 0.1884 0.1857 -0.2701 14150TIP3 H299025 2.474 3.436 11.171 0.9337 0.9942 1.0894 14151TIP3 OH299026 11.124 11.182 10.136 -0.1875 -0.9640 0.0787 14151TIP3 H199027 11.045 11.140 10.170 -1.3706 1.5672 0.7491 14151TIP3 H299028 11.093 11.268 10.105 1.8722 -0.9268 -2.1311 14152TIP3 OH299029 6.550 10.437 13.598 0.0392 -0.0237 -0.1534 14152TIP3 H199030 6.622 10.418 13.658 1.2248 0.9774 -1.2194 14152TIP3 H299031 6.560 10.530 13.576 0.2787 -0.5867 -2.7082 14153TIP3 OH299032 1.273 5.143 8.444 0.0262 -0.7725 0.2680 14153TIP3 H199033 1.204 5.102 8.497 -0.2774 0.9902 1.3108 14153TIP3 H299034 1.226 5.182 8.370 -0.1503 0.5430 1.0481 14154TIP3 OH299035 7.224 9.883 3.240 0.0158 -0.1041 -0.0055 14154TIP3 H199036 7.207 9.972 3.270 -1.0220 0.2918 -1.6810 14154TIP3 H299037 7.185 9.878 3.153 1.1579 -1.8142 -0.4844 14155TIP3 OH299038 11.578 5.358 0.112 0.5317 0.5996 0.1215 14155TIP3 H199039 11.491 5.318 0.119 0.6898 0.3548 0.7225 14155TIP3 H299040 11.633 5.289 0.075 -0.0494 1.5289 -2.6918 14156TIP3 OH299041 4.297 0.898 0.153 -0.5353 -0.3893 0.0543 14156TIP3 H199042 4.359 0.835 0.188 -0.1222 -2.1142 -3.4214 14156TIP3 H299043 4.214 0.851 0.148 -0.6134 -0.1654 -1.0559 14157TIP3 OH299044 8.223 4.999 0.281 0.4948 0.0031 -0.5920 14157TIP3 H199045 8.302 4.995 0.228 0.3838 0.7838 -0.8207 14157TIP3 H299046 8.240 4.939 0.354 1.7392 1.0117 -0.0277 14158TIP3 OH299047 0.123 3.974 11.463 -0.2240 -0.0762 -0.3620 14158TIP3 H199048 0.137 3.881 11.481 0.6264 0.0204 -0.4739 14158TIP3 H299049 0.049 3.999 11.519 0.1846 -0.5858 0.4231 14159TIP3 OH299050 2.789 3.762 3.992 0.2357 0.7465 0.3366 14159TIP3 H199051 2.859 3.732 3.934 -0.8006 0.0956 -0.6319 14159TIP3 H299052 2.834 3.803 4.066 1.6151 0.9728 -0.5938 14160TIP3 OH299053 2.689 2.239 1.485 0.0098 -0.2113 0.1761 14160TIP3 H199054 2.638 2.224 1.565 0.7622 -0.4636 0.6111 14160TIP3 H299055 2.661 2.326 1.456 1.6113 1.0411 2.1533 14161TIP3 OH299056 5.367 11.301 1.262 -0.1378 0.2440 -0.3663 14161TIP3 H199057 5.286 11.318 1.310 0.2687 -0.7475 0.7042 14161TIP3 H299058 5.338 11.259 1.181 -0.7679 1.1529 -0.6375 14162TIP3 OH299059 3.698 4.819 2.215 -0.0126 0.0932 -0.5857 14162TIP3 H199060 3.688 4.875 2.292 1.3550 0.6571 -0.7864 14162TIP3 H299061 3.661 4.869 2.143 -0.3495 0.0066 -0.4728 14163TIP3 OH299062 3.117 1.987 10.774 -0.8254 0.1717 -0.3015 14163TIP3 H199063 3.032 2.003 10.734 -0.7944 -1.1404 -0.9555 14163TIP3 H299064 3.100 1.924 10.844 -0.4267 0.0576 -0.3012 14164TIP3 OH299065 5.200 6.861 0.144 -0.6623 -0.2695 0.2360 14164TIP3 H199066 5.193 6.954 0.165 1.4339 0.1398 -0.5994 14164TIP3 H299067 5.128 6.820 0.191 -0.7938 1.5926 1.7736 14165TIP3 OH299068 3.355 0.019 4.361 0.3533 0.5690 -0.0604 14165TIP3 H199069 3.447 0.043 4.371 0.2947 1.0883 -0.6992 14165TIP3 H299070 3.311 0.100 4.335 0.1608 -0.1638 -2.2280 14166TIP3 OH299071 2.397 4.351 10.336 0.0652 0.2536 0.3966 14166TIP3 H199072 2.326 4.413 10.321 -1.3956 -1.1144 1.3568 14166TIP3 H299073 2.369 4.271 10.291 0.6903 -0.5025 1.3074 14167TIP3 OH299074 5.195 0.264 3.506 -0.0935 -0.1421 0.1060 14167TIP3 H199075 5.139 0.215 3.445 2.4050 -2.3129 -0.6422 14167TIP3 H299076 5.235 0.332 3.452 -0.1884 -0.1014 0.0853 14168TIP3 OH299077 4.802 6.581 3.298 -0.8054 -0.3887 0.0483 14168TIP3 H199078 4.755 6.607 3.377 0.2405 1.2278 0.1889 14168TIP3 H299079 4.870 6.521 3.329 -2.3855 -2.3232 -0.0910 14169TIP3 OH299080 10.523 7.553 10.082 0.0196 -0.0317 -0.0620 14169TIP3 H199081 10.594 7.491 10.069 1.5322 1.6239 -0.0895 14169TIP3 H299082 10.485 7.565 9.995 -0.7012 -1.3349 0.0459 14170TIP3 OH299083 6.459 7.860 2.985 -0.4430 -0.0794 0.3234 14170TIP3 H199084 6.465 7.803 2.909 -2.3336 -0.7902 0.6381 14170TIP3 H299085 6.386 7.919 2.965 -0.8606 -0.1639 1.4934 14171TIP3 OH299086 10.808 0.082 0.271 0.0394 -0.2342 -0.4678 14171TIP3 H199087 10.802 0.080 0.367 0.0426 -1.7579 -0.4823 14171TIP3 H299088 10.894 0.120 0.254 -0.5371 1.4440 0.0783 14172TIP3 OH299089 0.489 7.035 10.383 -0.2651 -0.3970 0.9828 14172TIP3 H199090 0.538 7.080 10.314 1.3779 0.5698 2.6912 14172TIP3 H299091 0.461 7.106 10.441 -0.0964 -1.3295 2.2310 14173TIP3 OH299092 4.278 2.340 4.762 0.3171 -0.0466 0.0464 14173TIP3 H199093 4.258 2.433 4.758 0.7390 0.1541 1.8476 14173TIP3 H299094 4.232 2.308 4.839 1.0098 -1.1028 0.0519 14174TIP3 OH299095 7.285 3.167 10.889 0.3049 0.4899 -0.3274 14174TIP3 H199096 7.229 3.215 10.829 -0.1844 0.9099 0.4469 14174TIP3 H299097 7.268 3.207 10.975 -0.9151 -1.7242 0.5533 14175TIP3 OH299098 4.530 1.167 12.120 -0.0096 0.4501 -0.0328 14175TIP3 H199099 4.473 1.180 12.195 -0.1012 0.8154 -0.1600 14175TIP3 H299100 4.497 1.088 12.077 1.2061 -0.8728 1.3548 14176TIP3 OH299101 5.732 2.729 13.529 0.1131 -0.0513 0.3575 14176TIP3 H199102 5.653 2.760 13.484 0.8209 -0.8873 -1.5550 14176TIP3 H299103 5.733 2.778 13.611 -1.5911 1.0857 -0.2380 14177TIP3 OH299104 3.019 10.554 9.421 0.1439 0.3198 -0.4054 14177TIP3 H199105 3.014 10.590 9.509 0.3805 0.4251 -0.4343 14177TIP3 H299106 3.045 10.462 9.434 0.2621 0.3588 -0.3711 14178TIP3 OH299107 4.525 11.596 12.050 -0.1958 -0.2879 0.8709 14178TIP3 H199108 4.449 11.539 12.052 0.5663 -1.4726 -0.9470 14178TIP3 H299109 4.490 11.683 12.028 -1.0931 -0.6635 0.7922 14179TIP3 OH299110 4.715 7.226 4.739 0.2830 -0.3294 0.5659 14179TIP3 H199111 4.658 7.172 4.793 -0.8713 -0.3152 -0.5863 14179TIP3 H299112 4.702 7.315 4.773 -0.8288 -0.2476 -0.0398 14180TIP3 OH299113 7.957 3.298 3.514 0.2347 -0.2096 -0.3862 14180TIP3 H199114 7.967 3.392 3.531 0.1764 -0.6600 2.5862 14180TIP3 H299115 8.046 3.263 3.518 0.1153 -0.4832 -0.0666 14181TIP3 OH299116 5.978 1.061 3.445 -0.0257 0.0025 -0.0107 14181TIP3 H199117 5.893 1.067 3.402 -0.6802 -0.8950 1.1112 14181TIP3 H299118 5.980 1.137 3.504 -0.5857 -0.6550 0.8679 14182TIP3 OH299119 9.793 9.224 13.640 -0.3125 -0.0974 -0.1723 14182TIP3 H199120 9.771 9.151 13.582 -1.5095 -0.0517 0.2004 14182TIP3 H299121 9.720 9.285 13.629 -2.0345 -1.2578 3.3574 14183TIP3 OH299122 8.705 6.708 10.767 -0.0938 0.2115 0.4413 14183TIP3 H199123 8.644 6.766 10.723 -0.2528 -0.5076 -0.3344 14183TIP3 H299124 8.784 6.711 10.712 0.5522 1.0629 1.3810 14184TIP3 OH299125 9.944 2.659 12.897 -0.3895 0.2264 -0.5228 14184TIP3 H199126 10.028 2.680 12.857 -0.7263 2.4080 -0.2132 14184TIP3 H299127 9.880 2.680 12.830 -0.7531 -0.6646 -0.4743 14185TIP3 OH299128 10.719 7.875 9.666 -0.0097 0.0167 -0.0713 14185TIP3 H199129 10.734 7.832 9.582 -0.1553 -2.4875 1.0903 14185TIP3 H299130 10.703 7.966 9.643 1.5724 -0.2192 -2.6138 14186TIP3 OH299131 3.576 3.889 3.023 0.0525 -0.2748 -0.1590 14186TIP3 H199132 3.610 3.806 2.990 0.6181 0.5905 -1.8830 14186TIP3 H299133 3.550 3.937 2.945 -0.8354 0.9416 0.8443 14187TIP3 OH299134 8.932 10.693 12.026 0.0577 -0.3696 -0.2365 14187TIP3 H199135 8.954 10.711 12.117 -0.7825 0.7928 -0.2411 14187TIP3 H299136 8.973 10.764 11.976 1.0886 -1.3727 -0.8534 14188TIP3 OH299137 4.675 5.295 0.429 0.2323 0.4270 0.2303 14188TIP3 H199138 4.612 5.367 0.439 -0.2229 -0.0940 1.3800 14188TIP3 H299139 4.742 5.313 0.495 -0.0712 -0.3735 0.7730 14189TIP3 OH299140 3.419 10.212 10.698 0.1979 0.3175 -0.6654 14189TIP3 H199141 3.381 10.187 10.614 -1.5421 -1.5423 0.5551 14189TIP3 H299142 3.355 10.272 10.737 1.2900 1.6728 -0.8841 14190TIP3 OH299143 6.217 8.504 11.545 -0.4304 0.5611 -0.2328 14190TIP3 H199144 6.265 8.424 11.566 -1.1662 0.6419 1.9772 14190TIP3 H299145 6.239 8.565 11.615 1.2831 2.9073 -2.6465 14191TIP3 OH299146 2.999 9.496 11.137 -0.0733 -0.0262 0.8622 14191TIP3 H199147 3.009 9.515 11.230 -0.6861 0.0882 0.9149 14191TIP3 H299148 3.087 9.501 11.101 0.1159 0.3367 1.3647 14192TIP3 OH299149 5.004 10.792 11.506 -0.4683 -0.9365 -0.2276 14192TIP3 H199150 4.934 10.737 11.471 0.1526 -1.7167 -0.2944 14192TIP3 H299151 5.014 10.763 11.597 -2.6103 1.6159 0.9395 14193TIP3 OH299152 10.291 3.529 9.067 -0.2182 0.2780 0.8788 14193TIP3 H199153 10.282 3.588 8.993 -0.1826 -1.4783 -0.5763 14193TIP3 H299154 10.273 3.442 9.032 0.6864 -0.7228 2.7235 14194TIP3 OH299155 0.335 6.778 10.274 -0.1139 -0.0195 0.5097 14194TIP3 H199156 0.402 6.712 10.291 -0.2593 -0.0373 1.0297 14194TIP3 H299157 0.372 6.860 10.306 -0.8086 -0.2333 1.9514 14195TIP3 OH299158 1.794 3.748 10.479 -0.9641 0.5146 0.3502 14195TIP3 H199159 1.758 3.794 10.555 -0.9362 1.9894 -0.4878 14195TIP3 H299160 1.870 3.800 10.453 0.8597 -1.6247 1.0871 14196TIP3 OH299161 9.014 6.690 8.642 -0.0562 -0.3114 0.0782 14196TIP3 H199162 8.997 6.596 8.645 -1.2836 -0.0857 1.1980 14196TIP3 H299163 8.940 6.729 8.688 1.4305 1.0636 1.4444 14197TIP3 OH299164 3.370 1.449 12.204 -0.5603 -0.3831 0.3892 14197TIP3 H199165 3.397 1.538 12.226 -3.0630 1.3640 -2.6025 14197TIP3 H299166 3.423 1.392 12.260 2.0838 2.8980 1.5394 14198TIP3 OH299167 4.381 8.861 10.911 -0.1488 0.4512 0.4184 14198TIP3 H199168 4.325 8.892 10.840 -1.7753 0.5823 1.7207 14198TIP3 H299169 4.448 8.929 10.919 0.1116 0.4101 -0.9972 14199TIP3 OH299170 11.063 2.766 13.604 -0.3536 0.0830 0.0271 14199TIP3 H199171 10.998 2.782 13.536 -0.0690 -0.0115 -0.2736 14199TIP3 H299172 11.147 2.783 13.560 -0.1588 -0.1796 0.2947 14200TIP3 OH299173 9.623 6.152 8.749 -0.7712 0.1068 0.4298 14200TIP3 H199174 9.697 6.098 8.721 0.2569 1.3423 0.6909 14200TIP3 H299175 9.597 6.201 8.671 -1.2072 -0.1861 0.3857 14201TIP3 OH299176 9.857 3.788 11.841 -0.2320 -0.6846 0.3127 14201TIP3 H199177 9.926 3.756 11.783 0.0700 1.3144 -0.4943 14201TIP3 H299178 9.902 3.810 11.922 0.6044 2.6253 -0.8916 14202TIP3 OH299179 10.773 4.697 12.346 0.3818 0.2132 -0.0423 14202TIP3 H199180 10.792 4.762 12.279 -0.9023 0.0186 -0.6228 14202TIP3 H299181 10.747 4.619 12.297 -0.7694 0.1304 0.6732 14203TIP3 OH299182 0.604 6.509 3.850 0.1404 0.1408 0.1782 14203TIP3 H199183 0.666 6.573 3.818 1.5542 -0.4016 1.6901 14203TIP3 H299184 0.658 6.434 3.876 -1.3826 -1.3789 -0.8178 14204TIP3 OH299185 9.858 9.589 10.440 -0.0436 -0.6465 -0.2556 14204TIP3 H199186 9.863 9.678 10.474 -0.0778 -0.9574 0.5916 14204TIP3 H299187 9.924 9.585 10.372 0.8378 -0.3418 0.5637 14205TIP3 OH299188 9.722 10.748 11.818 0.0091 0.0168 -0.2428 14205TIP3 H199189 9.695 10.767 11.728 0.2001 -3.6804 -1.2291 14205TIP3 H299190 9.777 10.670 11.811 1.9244 0.8829 2.9145 14206TIP3 OH299191 5.211 9.074 0.637 -0.5562 -0.4365 -0.1646 14206TIP3 H199192 5.142 9.016 0.669 -1.1350 -0.5275 -1.5090 14206TIP3 H299193 5.271 9.083 0.711 -1.7291 -0.7720 0.8595 14207TIP3 OH299194 8.029 8.566 0.314 -0.0500 -0.4494 -0.0001 14207TIP3 H199195 8.070 8.552 0.229 3.3146 -0.2970 1.4123 14207TIP3 H299196 8.017 8.660 0.321 1.8307 -0.2157 0.5112 14208TIP3 OH299197 2.131 6.605 11.130 0.4315 0.2038 0.3913 14208TIP3 H199198 2.205 6.577 11.184 -1.1853 -2.2212 1.5694 14208TIP3 H299199 2.160 6.589 11.040 2.0339 1.3006 0.6669 14209TIP3 OH299200 0.132 9.273 12.064 -0.1035 -0.1911 0.0194 14209TIP3 H199201 0.222 9.243 12.076 0.0536 -0.2215 -1.1029 14209TIP3 H299202 0.138 9.368 12.054 -0.1565 -0.2219 -0.3336 14210TIP3 OH299203 4.499 7.262 9.647 0.1441 0.2878 0.3301 14210TIP3 H199204 4.533 7.190 9.593 -2.4920 0.0022 -1.1380 14210TIP3 H299205 4.498 7.338 9.589 -0.5065 0.5758 0.7033 14211TIP3 OH299206 7.050 1.893 11.480 0.2291 0.1649 0.3303 14211TIP3 H199207 7.035 1.798 11.481 0.0104 0.2004 0.4993 14211TIP3 H299208 6.964 1.930 11.501 0.5476 0.3783 1.2720 14212TIP3 OH299209 4.206 7.249 12.013 -0.0802 0.0767 -0.2371 14212TIP3 H199210 4.274 7.218 11.953 0.3924 -1.5123 1.0488 14212TIP3 H299211 4.124 7.217 11.975 0.1932 -0.6809 -0.2111 14213TIP3 OH299212 6.196 10.559 11.331 0.1787 0.3471 -0.8798 14213TIP3 H199213 6.116 10.507 11.322 0.2022 0.2435 -0.5009 14213TIP3 H299214 6.228 10.570 11.241 0.3826 -0.6185 -0.9308 14214TIP3 OH299215 2.483 7.788 3.065 -0.1269 0.3325 -0.4241 14214TIP3 H199216 2.563 7.838 3.048 0.0295 0.3728 0.3651 14214TIP3 H299217 2.414 7.837 3.021 0.2264 0.5127 -0.7826 14215TIP3 OH299218 3.689 4.046 11.662 -0.3308 -0.1071 0.8395 14215TIP3 H199219 3.729 4.125 11.698 -2.4841 0.8890 1.2309 14215TIP3 H299220 3.760 3.982 11.660 0.7355 0.8124 3.6921 14216TIP3 OH299221 8.628 3.719 9.278 0.0362 -0.5044 0.1399 14216TIP3 H199222 8.656 3.628 9.284 -1.3640 -0.9302 0.5850 14216TIP3 H299223 8.534 3.716 9.291 -0.0274 1.0212 0.2094 14217TIP3 OH299224 9.415 6.901 9.822 -0.0764 -0.4381 0.4961 14217TIP3 H199225 9.401 6.911 9.727 -0.0036 -0.6176 0.4660 14217TIP3 H299226 9.473 6.974 9.845 -1.7267 0.8431 0.7835 14218TIP3 OH299227 3.257 8.857 1.500 -0.0866 0.4915 0.3483 14218TIP3 H199228 3.228 8.768 1.523 -0.8903 -0.7271 -4.2777 14218TIP3 H299229 3.352 8.853 1.502 -0.0671 -1.0814 -1.3260 14219TIP3 OH299230 7.224 3.013 13.554 0.1200 -0.1514 -0.1188 14219TIP3 H199231 7.149 3.062 13.520 -0.1170 -0.1759 0.3680 14219TIP3 H299232 7.232 3.041 13.645 -0.5230 -1.6185 0.4058 14220TIP3 OH299233 2.428 8.094 10.033 0.3281 0.0241 0.0307 14220TIP3 H199234 2.364 8.129 10.094 -0.3958 -0.1613 -0.6013 14220TIP3 H299235 2.454 8.169 9.979 -0.6670 -0.2295 -0.8379 14221TIP3 OH299236 10.398 8.181 11.557 -0.6763 -0.1931 -0.3659 14221TIP3 H199237 10.361 8.250 11.612 -0.5248 0.2168 -0.7759 14221TIP3 H299238 10.457 8.227 11.497 1.1892 -0.8971 0.8221 14222TIP3 OH299239 6.789 0.548 11.557 -0.3453 0.5498 -0.1189 14222TIP3 H199240 6.874 0.578 11.592 0.0581 -0.5384 -0.1371 14222TIP3 H299241 6.771 0.467 11.604 -0.7412 0.0806 -1.0609 14223TIP3 OH299242 1.812 11.287 9.836 0.5899 0.4025 0.3197 14223TIP3 H199243 1.770 11.206 9.804 -0.5939 1.0581 0.1469 14223TIP3 H299244 1.746 11.327 9.892 1.4795 0.8561 1.0598 14224TIP3 OH299245 6.859 6.550 3.283 0.5957 -0.0740 1.2436 14224TIP3 H199246 6.772 6.520 3.255 0.9390 0.9780 -1.1930 14224TIP3 H299247 6.914 6.473 3.277 0.5012 -0.0464 -0.4854 14225TIP3 OH299248 3.567 10.470 1.258 0.1874 0.1835 0.0805 14225TIP3 H199249 3.635 10.528 1.293 0.1102 0.7371 -0.6692 14225TIP3 H299250 3.595 10.382 1.284 0.0992 0.5715 1.5696 14226TIP3 OH299251 2.756 5.261 3.719 -0.7072 0.0085 0.0538 14226TIP3 H199252 2.782 5.351 3.734 0.7310 -0.0892 -1.6006 14226TIP3 H299253 2.695 5.241 3.791 0.3189 1.7020 1.4591 14227TIP3 OH299254 2.410 3.393 11.893 -0.4566 -0.3582 0.1807 14227TIP3 H199255 2.379 3.482 11.877 1.6940 0.5889 0.9950 14227TIP3 H299256 2.387 3.375 11.984 1.0999 0.2791 0.7317 14228TIP3 OH299257 4.656 8.752 3.285 0.2597 -0.1570 0.3653 14228TIP3 H199258 4.679 8.717 3.200 -0.4374 0.2267 0.0074 14228TIP3 H299259 4.570 8.714 3.305 -0.7828 1.7123 -0.2883 14229TIP3 OH299260 2.719 4.909 10.893 -0.0084 0.3788 -0.3019 14229TIP3 H199261 2.778 4.982 10.913 -1.0948 1.0128 0.8332 14229TIP3 H299262 2.646 4.950 10.847 0.5515 -0.4511 -2.0164 14230TIP3 OH299263 11.555 4.378 11.532 0.3846 -0.0771 0.3602 14230TIP3 H199264 11.553 4.463 11.577 -0.0733 1.3274 -2.0787 14230TIP3 H299265 11.626 4.387 11.469 1.0972 -2.0046 0.8370 14231TIP3 OH299266 6.701 8.446 11.448 0.4669 0.4693 -1.0694 14231TIP3 H199267 6.792 8.442 11.417 0.2740 0.2948 -1.6353 14231TIP3 H299268 6.701 8.513 11.516 1.6253 -1.5434 1.0566 14232TIP3 OH299269 11.427 11.458 12.672 -0.5101 0.0859 0.0024 14232TIP3 H199270 11.352 11.400 12.681 -0.5735 -0.0092 -1.0101 14232TIP3 H299271 11.456 11.475 12.762 -1.4558 -0.2381 0.3772 14233TIP3 OH299272 4.675 11.035 2.623 0.2081 -0.0090 0.7365 14233TIP3 H199273 4.688 10.941 2.607 -1.6159 -0.0364 -1.0679 14233TIP3 H299274 4.754 11.077 2.588 -0.2015 -0.7228 -1.1950 14234TIP3 OH299275 8.072 0.864 13.608 -0.3979 0.2859 0.2446 14234TIP3 H199276 7.991 0.816 13.599 -0.3347 0.2676 -0.2269 14234TIP3 H299277 8.124 0.812 13.670 0.5715 -1.4782 -1.9191 14235TIP3 OH299278 7.491 8.358 9.067 0.0488 -0.5593 0.9940 14235TIP3 H199279 7.426 8.309 9.117 -1.0316 1.5433 1.7768 14235TIP3 H299280 7.440 8.426 9.022 1.3303 -0.7797 -0.9164 14236TIP3 OH299281 7.652 7.728 2.639 0.0359 -0.8457 0.1721 14236TIP3 H199282 7.741 7.694 2.638 -0.6686 -2.8338 0.6096 14236TIP3 H299283 7.619 7.711 2.550 -0.0649 -0.5422 0.1501 14237TIP3 OH299284 10.300 5.281 12.983 0.0974 0.4057 -0.1478 14237TIP3 H199285 10.260 5.253 13.066 1.5896 0.1405 0.5200 14237TIP3 H299286 10.269 5.370 12.971 -1.7294 -0.2191 -0.3560 14238TIP3 OH299287 7.092 1.649 13.342 -0.1015 0.2411 -0.2619 14238TIP3 H199288 7.121 1.561 13.318 -0.4138 -0.2326 0.9874 14238TIP3 H299289 7.027 1.673 13.275 0.3385 -0.2731 -0.8806 14239TIP3 OH299290 2.833 11.079 9.567 -0.1030 -0.4072 0.0658 14239TIP3 H199291 2.917 11.102 9.528 1.0811 -2.0658 1.5031 14239TIP3 H299292 2.817 10.989 9.540 -1.8949 0.1465 -0.8997 14240TIP3 OH299293 8.308 8.636 10.849 0.1660 -0.4100 0.0865 14240TIP3 H199294 8.320 8.544 10.826 2.7299 0.1008 -1.0529 14240TIP3 H299295 8.361 8.648 10.928 0.7083 0.2710 -0.3659 14241TIP3 OH299296 0.350 1.914 9.422 -0.2589 0.0160 -0.0669 14241TIP3 H199297 0.446 1.922 9.417 -0.3166 0.3100 -1.1026 14241TIP3 H299298 0.320 2.001 9.450 -0.2743 0.2436 -0.7705 14242TIP3 OH299299 3.857 7.155 9.782 -0.3752 0.5637 0.2864 14242TIP3 H199300 3.775 7.155 9.731 -0.6912 -2.7580 0.5992 14242TIP3 H299301 3.921 7.117 9.722 0.1409 0.1132 1.1207 14243TIP3 OH299302 0.423 0.328 1.047 0.4397 -0.2049 -0.5918 14243TIP3 H199303 0.431 0.235 1.067 -1.6070 -0.2942 0.0694 14243TIP3 H299304 0.331 0.349 1.066 1.1527 2.2629 0.6444 14244TIP3 OH299305 4.910 6.572 9.988 -0.5249 -0.0750 -0.8537 14244TIP3 H199306 4.880 6.512 10.057 -1.6530 -0.0635 -1.3133 14244TIP3 H299307 4.833 6.627 9.970 -0.2957 -0.1966 -2.2468 14245TIP3 OH299308 6.858 8.628 12.315 0.5970 0.1174 0.1048 14245TIP3 H199309 6.833 8.586 12.232 0.5848 1.5358 -0.6275 14245TIP3 H299310 6.908 8.705 12.289 -0.0002 0.9782 1.4019 14246TIP3 OH299311 5.909 1.754 0.799 -0.2471 -0.8176 -0.4036 14246TIP3 H199312 5.830 1.731 0.847 -0.0386 0.4850 0.6188 14246TIP3 H299313 5.962 1.803 0.862 0.0988 0.8305 -1.9079 14247TIP3 OH299314 3.907 7.847 10.858 -0.3832 -0.0805 -0.0858 14247TIP3 H199315 3.873 7.910 10.922 1.1336 0.7708 -0.0688 14247TIP3 H299316 3.939 7.774 10.911 -0.8298 -0.2255 -0.0110 14248TIP3 OH299317 0.448 3.932 11.395 0.1241 -0.1006 -0.4680 14248TIP3 H199318 0.429 3.997 11.463 -1.1398 -1.6317 0.7292 14248TIP3 H299319 0.478 3.984 11.320 -0.0980 1.7835 0.6654 14249TIP3 OH299320 2.355 9.063 11.965 -0.1140 0.1051 0.0027 14249TIP3 H199321 2.433 9.117 11.969 0.0391 0.0663 -1.6262 14249TIP3 H299322 2.387 8.973 11.968 -0.1134 0.0936 -0.2837 14250TIP3 OH299323 4.241 10.630 11.698 0.6314 0.2471 -0.2247 14250TIP3 H199324 4.157 10.670 11.677 1.1955 1.0499 -1.0392 14250TIP3 H299325 4.230 10.538 11.678 0.6879 0.7334 -2.8003 14251TIP3 OH299326 11.394 6.361 12.791 0.0274 0.8208 0.4343 14251TIP3 H199327 11.443 6.435 12.756 -1.0875 1.8783 1.0408 14251TIP3 H299328 11.420 6.356 12.883 -0.3324 0.8367 0.5383 14252TIP3 OH299329 8.793 7.802 10.731 0.5309 -0.1570 -0.3739 14252TIP3 H199330 8.764 7.893 10.737 0.0738 -0.2278 -1.4026 14252TIP3 H299331 8.746 7.757 10.802 0.5933 0.3596 -0.0041 14253TIP3 OH299332 4.593 0.813 1.534 0.2851 -0.2269 0.1041 14253TIP3 H199333 4.514 0.837 1.582 1.9964 -0.7550 3.5137 14253TIP3 H299334 4.594 0.871 1.458 -2.7039 0.6321 0.5955 14254TIP3 OH299335 3.352 9.821 12.445 0.1019 0.2018 0.1486 14254TIP3 H199336 3.371 9.732 12.416 -1.6273 0.1690 -1.0633 14254TIP3 H299337 3.420 9.875 12.405 2.5449 -0.7160 2.6886 14255TIP3 OH299338 3.305 8.313 8.722 -0.8442 0.2398 -0.4310 14255TIP3 H199339 3.387 8.264 8.720 -0.1645 1.0915 1.9756 14255TIP3 H299340 3.315 8.381 8.656 -0.1092 -0.3936 -0.9819 14256TIP3 OH299341 8.738 10.440 11.607 0.3715 0.5534 -0.1699 14256TIP3 H199342 8.703 10.367 11.556 -0.6502 1.2244 -0.4572 14256TIP3 H299343 8.832 10.434 11.596 0.3828 -1.2817 0.5776 14257TIP3 OH299344 10.036 4.582 12.470 0.1033 -0.1285 -0.3885 14257TIP3 H199345 10.111 4.548 12.421 -0.8218 -0.2287 -1.7997 14257TIP3 H299346 9.998 4.504 12.512 -1.2812 -0.7535 -2.6110 14258TIP3 OH299347 2.812 6.752 8.209 0.1182 0.2314 -0.3645 14258TIP3 H199348 2.838 6.749 8.301 0.2495 -1.3690 -0.4207 14258TIP3 H299349 2.834 6.665 8.175 1.6645 1.3001 -2.3554 14259TIP3 OH299350 8.798 3.336 1.605 0.4968 -0.2033 0.3442 14259TIP3 H199351 8.861 3.266 1.588 0.9329 0.3622 -0.4623 14259TIP3 H299352 8.829 3.376 1.686 1.8328 0.7363 -0.5853 14260TIP3 OH299353 9.238 6.704 0.321 0.0040 0.1948 0.3013 14260TIP3 H199354 9.311 6.754 0.284 0.1648 0.4781 0.9951 14260TIP3 H299355 9.160 6.738 0.277 0.1735 0.6824 0.3760 14261TIP3 OH299356 7.179 10.174 11.531 0.1607 0.0543 0.3804 14261TIP3 H199357 7.190 10.127 11.614 0.3194 -0.2435 0.1935 14261TIP3 H299358 7.163 10.105 11.467 0.7679 0.2247 0.0385 14262TIP3 OH299359 6.322 5.190 10.506 -0.0376 -0.0197 -0.4642 14262TIP3 H199360 6.322 5.229 10.594 0.0141 -1.2722 0.1097 14262TIP3 H299361 6.267 5.113 10.513 2.0158 -1.6178 -0.8263 14263TIP3 OH299362 8.626 7.808 9.639 -0.4745 0.0366 -0.3879 14263TIP3 H199363 8.659 7.830 9.727 -0.0069 -1.2544 -0.2182 14263TIP3 H299364 8.564 7.878 9.619 -0.2948 0.5720 0.8080 14264TIP3 OH299365 4.193 9.172 9.774 0.0871 -0.3141 -0.7517 14264TIP3 H199366 4.222 9.106 9.835 1.6323 2.2614 1.5290 14264TIP3 H299367 4.103 9.193 9.801 -0.4269 -1.4275 -1.5199 14265TIP3 OH299368 8.137 1.514 9.658 -0.1157 -0.1104 -0.0346 14265TIP3 H199369 8.101 1.556 9.736 1.5771 -0.7833 1.1728 14265TIP3 H299370 8.068 1.457 9.626 -0.9568 0.4445 0.7602 14266TIP3 OH299371 6.815 7.567 13.102 0.9906 0.1044 0.0873 14266TIP3 H199372 6.903 7.560 13.067 1.2029 0.0141 0.6273 14266TIP3 H299373 6.792 7.478 13.128 0.0129 -0.2238 -1.7454 14267TIP3 OH299374 3.874 8.843 10.537 0.5178 0.3704 0.3941 14267TIP3 H199375 3.906 8.872 10.451 -2.2811 2.3840 -0.1222 14267TIP3 H299376 3.873 8.923 10.589 -0.0029 -0.3951 1.5868 14268TIP3 OH299377 6.024 1.217 9.836 -0.0179 0.8499 0.5230 14268TIP3 H199378 6.097 1.272 9.862 -0.3956 0.2250 3.1519 14268TIP3 H299379 6.061 1.129 9.831 -0.4284 0.6315 1.1987 14269TIP3 OH299380 9.116 9.480 8.815 -0.3464 0.0523 0.3467 14269TIP3 H199381 9.035 9.429 8.808 0.2791 -0.9264 0.1365 14269TIP3 H299382 9.086 9.570 8.824 -1.4705 -0.3304 0.6068 14270TIP3 OH299383 3.541 2.510 10.785 0.0964 0.8922 0.2370 14270TIP3 H199384 3.473 2.571 10.760 -1.1107 0.9764 3.3627 14270TIP3 H299385 3.511 2.425 10.752 -0.7255 1.1901 0.2115 14271TIP3 OH299386 1.622 11.180 12.711 0.3039 -0.2556 0.7859 14271TIP3 H199387 1.579 11.263 12.689 -0.9198 -0.7045 1.3824 14271TIP3 H299388 1.715 11.197 12.696 0.0576 1.1420 0.6405 14272TIP3 OH299389 3.236 6.305 9.370 -0.2090 0.0933 -0.2239 14272TIP3 H199390 3.281 6.296 9.286 0.0937 1.2382 -0.2006 14272TIP3 H299391 3.211 6.397 9.375 -0.0217 0.0999 1.0442 14273TIP3 OH299392 4.366 3.291 12.809 0.3126 0.1839 -0.1663 14273TIP3 H199393 4.371 3.243 12.727 -0.6549 -0.7217 0.2825 14273TIP3 H299394 4.416 3.239 12.871 -0.2381 0.0446 0.1756 14274TIP3 OH299395 7.650 10.838 10.135 0.0887 -0.2193 -0.2510 14274TIP3 H199396 7.663 10.807 10.225 0.4175 1.7634 0.4395 14274TIP3 H299397 7.613 10.763 10.089 -2.5179 -0.5716 2.1442 14275TIP3 OH299398 6.772 9.378 2.397 -0.0976 0.0900 0.4390 14275TIP3 H199399 6.824 9.323 2.339 0.4999 1.9238 -0.8535 14275TIP3 H299400 6.733 9.317 2.460 1.0793 -1.6903 -0.4843 14276TIP3 OH299401 5.274 0.924 9.869 -0.5097 0.0408 0.2330 14276TIP3 H199402 5.224 0.884 9.940 -0.6355 -0.2151 0.0040 14276TIP3 H299403 5.238 0.885 9.789 0.5491 -0.7139 0.0954 14277TIP3 OH299404 1.044 1.063 13.295 -0.2904 -0.4445 0.4867 14277TIP3 H199405 1.097 1.064 13.215 -0.4825 0.7094 0.3625 14277TIP3 H299406 0.993 1.144 13.291 -1.4626 -1.1194 1.0088 14278TIP3 OH299407 6.293 4.566 4.550 0.9051 -0.1946 0.2591 14278TIP3 H199408 6.372 4.518 4.524 1.2410 -0.7680 2.1570 14278TIP3 H299409 6.275 4.535 4.639 -3.6114 -2.9681 -1.2651 14279TIP3 OH299410 2.457 4.869 12.603 0.5065 0.6685 -0.4302 14279TIP3 H199411 2.499 4.857 12.518 1.2317 -3.1406 0.2860 14279TIP3 H299412 2.529 4.863 12.666 -0.5232 -3.2129 0.6670 14280TIP3 OH299413 10.022 2.827 2.812 -0.1693 -0.0303 0.3059 14280TIP3 H199414 9.967 2.783 2.748 -0.6529 1.9866 -0.7508 14280TIP3 H299415 9.966 2.838 2.889 0.8618 -3.8128 1.8343 14281TIP3 OH299416 6.269 10.451 12.290 -0.3315 -0.0434 0.2602 14281TIP3 H199417 6.336 10.428 12.226 1.0937 0.6073 1.4839 14281TIP3 H299418 6.286 10.542 12.312 -1.6403 0.1419 0.5875 14282TIP3 OH299419 7.393 8.759 13.231 0.0392 0.1279 -0.3055 14282TIP3 H199420 7.449 8.708 13.173 0.9400 0.3783 0.3277 14282TIP3 H299421 7.438 8.757 13.316 -0.7698 0.5657 0.1474 14283TIP3 OH299422 4.382 3.583 11.260 -0.1012 -0.3335 0.0619 14283TIP3 H199423 4.384 3.600 11.354 1.4718 0.5915 -0.0938 14283TIP3 H299424 4.461 3.532 11.243 0.0573 0.1976 -0.8684 14284TIP3 OH299425 10.341 8.524 8.781 0.4011 0.5817 -0.5574 14284TIP3 H199426 10.382 8.446 8.819 -0.6883 -0.7030 -1.8932 14284TIP3 H299427 10.413 8.585 8.767 1.4872 -0.6841 -0.6565 14285TIP3 OH299428 3.555 6.207 1.187 -0.3198 -0.1231 0.4099 14285TIP3 H199429 3.535 6.275 1.252 0.9662 -0.4516 1.1839 14285TIP3 H299430 3.526 6.125 1.229 2.2913 -0.5916 1.4945 14286TIP3 OH299431 2.136 6.471 8.759 0.1718 0.2820 0.6036 14286TIP3 H199432 2.078 6.510 8.692 0.2704 -1.1285 -0.3366 14286TIP3 H299433 2.098 6.385 8.776 1.1465 -0.0633 1.0893 14287TIP3 OH299434 8.201 11.349 11.384 0.2205 -0.0230 0.0098 14287TIP3 H199435 8.262 11.329 11.455 1.4503 0.7902 -0.7764 14287TIP3 H299436 8.246 11.416 11.332 -2.2713 2.3795 0.6724 14288TIP3 OH299437 6.872 9.494 12.340 -0.1241 0.1913 -0.5335 14288TIP3 H199438 6.886 9.420 12.282 1.2441 0.0120 -0.0198 14288TIP3 H299439 6.950 9.496 12.396 0.1265 2.3264 -0.8678 14289TIP3 OH299440 7.756 9.538 12.979 -0.3347 0.3090 -0.1100 14289TIP3 H199441 7.833 9.586 12.951 -0.2959 -0.1294 -0.7708 14289TIP3 H299442 7.688 9.605 12.987 -0.0613 0.5980 -0.1729 14290TIP3 OH299443 0.788 8.864 9.291 0.6798 0.0847 0.3976 14290TIP3 H199444 0.719 8.888 9.230 0.2493 0.0687 0.8749 14290TIP3 H299445 0.827 8.785 9.254 -0.7590 -0.9650 1.0528 14291TIP3 OH299446 7.746 9.226 11.346 0.5594 0.0094 -0.3372 14291TIP3 H199447 7.839 9.211 11.362 0.7039 0.6626 -0.5262 14291TIP3 H299448 7.704 9.207 11.430 0.6693 -1.7598 -0.6451 14292TIP3 OH299449 3.692 6.174 8.420 0.3845 0.1571 0.2461 14292TIP3 H199450 3.726 6.114 8.487 2.6412 -0.2773 -1.1873 14292TIP3 H299451 3.669 6.118 8.346 -1.6629 0.6773 0.4224 14293TIP3 OH299452 3.194 4.235 12.530 -0.4546 -0.0177 1.1927 14293TIP3 H199453 3.233 4.245 12.443 0.0611 -0.4646 1.3644 14293TIP3 H299454 3.113 4.285 12.526 -0.0381 0.6371 0.7074 14294TIP3 OH299455 1.369 10.445 12.896 -0.2745 -0.3030 0.1687 14294TIP3 H199456 1.407 10.357 12.891 -0.5928 -0.4558 0.4293 14294TIP3 H299457 1.325 10.457 12.812 -0.1418 -0.3498 0.0916 14295TIP3 OH299458 3.050 8.893 10.494 -0.4082 -0.0591 0.3361 14295TIP3 H199459 3.069 8.980 10.459 0.3483 -0.2268 0.3087 14295TIP3 H299460 3.040 8.907 10.588 -2.3570 0.3767 0.1073 14296TIP3 OH299461 10.103 7.897 1.021 -0.6449 0.1119 -0.6506 14296TIP3 H199462 10.102 7.980 0.974 -1.5020 -0.4540 -1.6947 14296TIP3 H299463 10.012 7.866 1.016 -1.0378 0.4805 2.2890 14297TIP3 OH299464 1.756 7.937 13.254 0.0994 0.9052 0.2070 14297TIP3 H199465 1.691 8.006 13.242 1.2090 1.5838 -2.6249 14297TIP3 H299466 1.806 7.936 13.172 -0.0347 -3.4631 -0.0399 14298TIP3 OH299467 9.867 11.167 10.599 -0.3669 0.1543 -0.1617 14298TIP3 H199468 9.866 11.116 10.680 -0.0128 -0.2240 -0.3952 14298TIP3 H299469 9.928 11.121 10.542 -1.0938 0.0530 -0.8776 14299TIP3 OH299470 1.873 0.566 1.040 0.8267 0.7407 -0.3222 14299TIP3 H199471 1.952 0.609 1.005 -0.1417 1.7902 -1.2835 14299TIP3 H299472 1.848 0.503 0.972 1.1125 0.0412 0.2104 14300TIP3 OH299473 4.737 10.468 8.477 -0.0182 -0.3173 -0.2257 14300TIP3 H199474 4.822 10.433 8.451 -0.7193 -1.5333 -0.9808 14300TIP3 H299475 4.686 10.391 8.504 -0.8677 0.3901 0.2590 14301TIP3 OH299476 6.086 6.579 1.281 -0.2864 0.2086 -0.4900 14301TIP3 H199477 6.136 6.658 1.301 -1.7175 0.8718 0.6375 14301TIP3 H299478 5.995 6.602 1.300 -1.1037 -0.9030 -2.6162 14302TIP3 OH299479 7.413 5.068 9.041 0.0561 -0.2613 -0.2198 14302TIP3 H199480 7.407 5.076 8.945 1.2575 -2.2115 -0.5267 14302TIP3 H299481 7.448 5.152 9.070 -1.3963 0.7859 -1.3361 14303TIP3 OH299482 5.072 8.848 10.148 0.0002 -0.3435 -0.1542 14303TIP3 H199483 5.163 8.825 10.163 0.7118 1.9418 -0.5125 14303TIP3 H299484 5.039 8.872 10.235 0.1060 -0.0635 -0.1877 14304TIP3 OH299485 3.854 0.957 10.661 -0.3836 -0.0643 -0.3978 14304TIP3 H199486 3.838 1.017 10.589 1.1558 -0.4263 -1.0727 14304TIP3 H299487 3.947 0.967 10.680 -0.9702 1.0203 2.4540 14305TIP3 OH299488 6.091 5.680 1.649 -0.3751 0.4471 0.4032 14305TIP3 H199489 6.111 5.773 1.665 0.6427 -0.1062 2.8400 14305TIP3 H299490 6.166 5.648 1.600 -0.1311 0.6507 0.6380 14306TIP3 OH299491 4.090 2.142 13.053 0.4733 0.2637 -0.4326 14306TIP3 H199492 4.043 2.106 12.978 1.3761 1.7467 -1.7674 14306TIP3 H299493 4.178 2.106 13.046 0.2706 -0.4969 0.6104 14307TIP3 OH299494 4.668 1.941 11.349 -0.0534 -0.2097 0.6313 14307TIP3 H199495 4.623 1.907 11.425 1.6446 0.7187 2.1364 14307TIP3 H299496 4.610 2.009 11.314 -0.7891 -0.5633 1.1531 14308TIP3 OH299497 3.681 9.392 11.430 -0.0813 0.0884 0.7797 14308TIP3 H199498 3.713 9.482 11.433 2.0176 -0.5293 -0.9129 14308TIP3 H299499 3.699 9.358 11.518 2.6012 0.2657 0.3708 14309TIP3 OH299500 0.122 8.150 11.886 -0.3761 0.1386 -0.3452 14309TIP3 H199501 0.206 8.145 11.840 0.1578 -0.3232 0.6435 14309TIP3 H299502 0.087 8.061 11.881 0.8395 -0.5735 2.1715 14310TIP3 OH299503 1.158 7.068 0.056 0.0186 -0.1592 -0.1159 14310TIP3 H199504 1.117 7.135 0.001 0.0771 0.4921 0.6004 14310TIP3 H299505 1.085 7.024 0.098 -0.0113 1.5395 1.7858 14311TIP3 OH299506 4.987 3.068 9.912 -0.5810 0.0065 0.2288 14311TIP3 H199507 4.897 3.099 9.909 -0.1818 1.5248 1.8536 14311TIP3 H299508 5.039 3.147 9.928 1.1797 -0.6737 -1.6810 14312TIP3 OH299509 8.149 1.751 13.387 0.0468 -0.3749 0.1709 14312TIP3 H199510 8.071 1.704 13.418 -0.1994 -0.0162 0.0941 14312TIP3 H299511 8.139 1.753 13.292 -1.0345 1.6983 0.2771 14313TIP3 OH299512 0.256 7.362 9.085 -0.2093 -0.2246 -0.2403 14313TIP3 H199513 0.279 7.454 9.100 0.7902 -0.5640 0.4635 14313TIP3 H299514 0.305 7.338 9.007 1.7712 -0.8786 1.1193 14314TIP3 OH299515 6.406 6.164 2.831 0.1057 0.5456 -0.1383 14314TIP3 H199516 6.411 6.187 2.739 -0.4329 -0.0781 -0.3272 14314TIP3 H299517 6.444 6.240 2.877 -1.2537 1.6443 -0.7648 14315TIP3 OH299518 7.799 5.139 1.870 -0.0330 0.0094 0.2460 14315TIP3 H199519 7.843 5.079 1.931 0.9145 -1.1111 -1.4796 14315TIP3 H299520 7.717 5.094 1.847 0.4255 -0.3890 -0.6331 14316TIP3 OH299521 5.361 5.048 11.004 -0.5537 0.3657 0.0421 14316TIP3 H199522 5.290 5.039 11.067 -0.2192 1.7349 0.6660 14316TIP3 H299523 5.441 5.049 11.058 -0.3227 2.5092 -0.2545 14317TIP3 OH299524 2.986 9.279 3.299 0.1526 -0.3566 -0.1892 14317TIP3 H199525 3.067 9.282 3.351 -0.2361 -0.1424 0.4133 14317TIP3 H299526 2.981 9.365 3.258 0.9487 -0.8377 -1.3629 14318TIP3 OH299527 1.442 10.215 12.636 -0.4796 -0.1070 0.5851 14318TIP3 H199528 1.503 10.183 12.568 -0.4047 0.5687 0.3256 14318TIP3 H299529 1.442 10.146 12.702 1.1832 0.2032 0.9729 14319TIP3 OH299530 5.649 0.512 2.817 -0.3009 -0.3931 0.2567 14319TIP3 H199531 5.718 0.506 2.752 -1.0037 0.2214 -0.5656 14319TIP3 H299532 5.690 0.557 2.891 0.1822 -0.0475 -0.2155 14320TIP3 OH299533 6.679 6.784 11.065 -0.0743 -0.3475 -0.8044 14320TIP3 H199534 6.752 6.818 11.116 -0.0674 -0.9630 -0.3923 14320TIP3 H299535 6.715 6.709 11.018 -0.5830 -1.0600 -0.0962 14321TIP3 OH299536 6.344 4.191 1.496 0.3504 0.8398 -0.1249 14321TIP3 H199537 6.277 4.189 1.564 1.8014 1.7355 1.3906 14321TIP3 H299538 6.307 4.249 1.429 -0.3201 1.5086 0.7843 14322TIP3 OH299539 11.021 2.127 2.889 -0.2333 0.2797 0.7597 14322TIP3 H199540 11.084 2.071 2.844 -0.5705 0.6104 -0.1330 14322TIP3 H299541 10.963 2.066 2.935 -1.0281 -0.1564 -0.7702 14323TIP3 OH299542 9.445 6.533 11.077 0.3021 -0.1860 -0.0436 14323TIP3 H199543 9.419 6.459 11.131 1.6597 -0.0868 0.8040 14323TIP3 H299544 9.405 6.609 11.118 2.8006 0.1517 2.0698 14324TIP3 OH299545 3.517 9.085 9.226 -0.1995 0.3671 0.0224 14324TIP3 H199546 3.454 9.072 9.155 -0.4432 0.3512 0.2415 14324TIP3 H299547 3.595 9.037 9.198 -0.9396 -1.2411 0.6297 14325TIP3 OH299548 8.307 7.781 10.138 0.0775 0.2364 0.7519 14325TIP3 H199549 8.282 7.766 10.047 -2.0257 1.0734 1.1395 14325TIP3 H299550 8.317 7.876 10.144 -0.2287 0.2266 1.4927 14326TIP3 OH299551 0.663 0.892 13.037 0.0846 -0.1511 0.1957 14326TIP3 H199552 0.627 0.889 13.126 0.0981 -0.8034 0.1825 14326TIP3 H299553 0.750 0.851 13.045 1.7194 3.0831 0.6283 14327TIP3 OH299554 11.195 5.238 10.610 0.1903 -0.3150 -0.2825 14327TIP3 H199555 11.121 5.181 10.588 0.2009 -0.2231 -0.5595 14327TIP3 H299556 11.229 5.267 10.525 0.4975 -0.2959 -0.1542 14328TIP3 OH299557 9.795 9.111 9.591 0.0211 0.0458 0.2824 14328TIP3 H199558 9.774 9.204 9.605 -1.1128 -0.0198 -0.8328 14328TIP3 H299559 9.857 9.090 9.661 0.0269 1.5514 0.7665 14329TIP3 OH299560 9.788 9.414 2.942 -0.7057 0.7458 0.1691 14329TIP3 H199561 9.729 9.431 3.016 -1.8572 -1.4321 -0.1592 14329TIP3 H299562 9.810 9.321 2.950 0.5107 0.8754 -1.2764 14330TIP3 OH299563 9.325 0.235 9.344 0.0312 0.0037 -0.6579 14330TIP3 H199564 9.321 0.218 9.438 1.4265 0.8625 -0.4052 14330TIP3 H299565 9.372 0.160 9.308 -1.5101 -0.8912 -0.8609 14331TIP3 OH299566 7.680 9.750 8.196 0.1111 -0.5433 0.6030 14331TIP3 H199567 7.736 9.686 8.152 0.1575 -0.5413 0.6594 14331TIP3 H299568 7.603 9.700 8.222 -1.1424 -0.0227 -1.8060 14332TIP3 OH299569 7.149 0.739 9.505 -0.1479 -0.0254 0.7121 14332TIP3 H199570 7.161 0.827 9.470 -2.3147 -0.9630 -2.9516 14332TIP3 H299571 7.228 0.692 9.479 -0.3333 0.1017 -0.1072 14333TIP3 OH299572 10.385 0.190 4.107 0.0493 0.0789 0.3078 14333TIP3 H199573 10.464 0.210 4.156 -0.4009 0.2484 0.9841 14333TIP3 H299574 10.375 0.263 4.046 0.1281 0.3148 0.5785 14334TIP3 OH299575 5.322 8.083 10.561 -0.2305 0.4380 -0.4487 14334TIP3 H199576 5.271 8.135 10.624 0.2491 0.6127 -0.2006 14334TIP3 H299577 5.281 7.996 10.562 0.4451 0.1031 0.9501 14335TIP3 OH299578 11.002 1.748 13.127 0.1032 -0.5394 -0.2741 14335TIP3 H199579 11.014 1.767 13.220 -1.6541 0.1818 -0.1729 14335TIP3 H299580 10.981 1.655 13.125 0.6655 -0.6796 -0.0114 14336TIP3 OH299581 11.470 9.196 13.544 0.2220 0.2080 -0.3921 14336TIP3 H199582 11.381 9.228 13.551 0.2194 0.7236 -2.2696 14336TIP3 H299583 11.462 9.100 13.551 -0.9311 -0.0257 -3.5943 14337TIP3 OH299584 0.294 5.967 10.384 0.4789 -0.7956 -0.5322 14337TIP3 H199585 0.274 5.913 10.460 1.0492 -0.3548 -0.0684 14337TIP3 H299586 0.295 5.906 10.310 -0.4022 -1.1718 -0.2402 14338TIP3 OH299587 9.769 8.992 10.130 1.4942 0.1672 -0.1763 14338TIP3 H199588 9.708 8.953 10.193 0.7293 0.8089 -0.5059 14338TIP3 H299589 9.733 8.968 10.044 3.3543 -2.0138 -0.4368 14339TIP3 OH299590 7.244 10.082 10.556 -0.4554 -0.0720 0.3807 14339TIP3 H199591 7.305 10.045 10.620 -1.6452 -0.3376 1.4042 14339TIP3 H299592 7.171 10.019 10.554 -0.2161 -0.3606 -1.6678 14340TIP3 OH299593 3.467 1.252 11.544 0.1725 -0.1821 0.1795 14340TIP3 H199594 3.401 1.306 11.501 -0.0615 -0.2822 0.4076 14340TIP3 H299595 3.549 1.298 11.530 0.3882 -1.0787 -1.9013 14341TIP3 OH299596 1.475 6.654 3.336 -0.0542 -0.1147 -0.5909 14341TIP3 H199597 1.555 6.612 3.368 -0.0883 1.2204 1.4444 14341TIP3 H299598 1.406 6.589 3.351 0.0901 0.1072 1.2781 14342TIP3 OH299599 5.779 11.322 10.993 -0.4429 -0.2611 0.2375 14342TIP3 H199600 5.797 11.374 11.071 -0.2730 1.4563 -0.8892 14342TIP3 H299601 5.697 11.277 11.013 -1.4908 1.7320 0.6900 14343TIP3 OH299602 9.106 10.344 13.237 -0.4195 -0.1952 0.3203 14343TIP3 H199603 9.042 10.360 13.168 -0.5110 0.5781 0.5803 14343TIP3 H299604 9.060 10.287 13.299 -0.5704 -0.3257 0.0902 14344TIP3 OH299605 0.174 10.816 13.633 -0.3048 0.2152 -0.2467 14344TIP3 H199606 0.181 10.879 13.561 -1.5021 -0.5667 -1.1102 14344TIP3 H299607 0.195 10.732 13.593 2.5074 0.1448 1.1681 14345TIP3 OH299608 9.073 3.041 9.460 -0.4628 0.0215 0.5731 14345TIP3 H199609 8.981 3.021 9.478 -0.2104 -0.8683 0.8910 14345TIP3 H299610 9.122 2.971 9.502 0.2825 -0.4360 -0.9869 14346TIP3 OH299611 11.034 10.807 11.024 0.7077 -0.1002 -0.1469 14346TIP3 H199612 11.079 10.856 11.093 -0.1989 0.2510 0.2236 14346TIP3 H299613 10.942 10.809 11.051 0.3391 0.0535 -1.3841 14347TIP3 OH299614 7.603 9.013 9.767 -0.5300 -0.9422 0.7909 14347TIP3 H199615 7.556 9.095 9.752 1.0927 -0.0238 0.5111 14347TIP3 H299616 7.534 8.949 9.786 -2.1470 -0.2840 -2.2296 14348TIP3 OH299617 2.228 10.204 10.819 0.2298 -0.1846 -0.3094 14348TIP3 H199618 2.238 10.136 10.886 -0.1127 -0.7417 -0.8136 14348TIP3 H299619 2.140 10.238 10.834 0.0123 -0.5631 -0.6998 14349TIP3 OH299620 3.211 11.573 2.097 -0.4343 0.0552 0.4433 14349TIP3 H199621 3.245 11.506 2.037 -0.0628 0.4777 0.1786 14349TIP3 H299622 3.231 11.539 2.185 -1.4050 -0.7933 0.3557 14350TIP3 OH299623 8.368 7.702 10.822 0.0264 0.6805 -0.1931 14350TIP3 H199624 8.386 7.640 10.893 -1.6608 -0.2536 -0.5329 14350TIP3 H299625 8.285 7.743 10.848 1.0805 2.8226 0.0094 14351TIP3 OH299626 4.579 3.950 0.078 -0.3275 0.5001 0.1103 14351TIP3 H199627 4.644 3.918 0.015 -1.4456 -0.5869 -0.5375 14351TIP3 H299628 4.581 3.887 0.150 0.4095 1.3240 0.8402 14352TIP3 OH299629 4.973 0.058 3.577 0.0338 0.3183 -0.0606 14352TIP3 H199630 5.060 0.073 3.615 0.6787 -1.6374 -0.6433 14352TIP3 H299631 4.912 0.072 3.649 0.9713 0.1354 0.7861 14353TIP3 OH299632 8.295 4.423 12.092 0.3319 0.1908 0.5010 14353TIP3 H199633 8.302 4.380 12.007 1.3026 0.9191 0.1933 14353TIP3 H299634 8.202 4.443 12.101 -0.0408 -1.3928 0.3818 14354TIP3 OH299635 3.447 5.711 10.177 0.3718 0.1500 0.1640 14354TIP3 H199636 3.536 5.741 10.191 -0.1274 0.9716 1.8096 14354TIP3 H299637 3.440 5.631 10.228 -0.4781 1.3545 2.0429 14355TIP3 OH299638 6.979 11.547 9.466 0.3719 -0.1509 -0.0543 14355TIP3 H199639 7.014 11.589 9.544 1.1960 1.0948 -1.0607 14355TIP3 H299640 7.044 11.563 9.398 -1.2230 0.5145 -1.4947 14356TIP3 OH299641 11.203 2.486 1.956 0.5961 -0.2997 -0.0318 14356TIP3 H199642 11.187 2.523 1.869 -1.4389 -0.1861 0.3633 14356TIP3 H299643 11.286 2.526 1.984 0.9423 0.1611 -1.6228 14357TIP3 OH299644 3.895 6.126 11.505 -0.7172 -0.0947 -0.3279 14357TIP3 H199645 3.836 6.099 11.575 -0.6072 0.5700 0.0272 14357TIP3 H299646 3.869 6.215 11.484 1.7099 1.1940 1.5667 14358TIP3 OH299647 1.151 8.653 10.481 0.3642 -0.8731 0.7356 14358TIP3 H199648 1.078 8.646 10.543 0.3791 -2.6901 0.5899 14358TIP3 H299649 1.165 8.748 10.471 -2.2799 -0.4414 0.3869 14359TIP3 OH299650 2.970 9.322 10.543 0.2437 -0.5482 -0.2112 14359TIP3 H199651 3.008 9.375 10.614 0.8850 -1.7076 0.3636 14359TIP3 H299652 3.044 9.306 10.484 -0.2176 0.1487 -0.9739 14360TIP3 OH299653 8.468 6.157 0.614 0.1468 0.0223 0.4558 14360TIP3 H199654 8.401 6.116 0.559 -0.6981 1.1024 0.6506 14360TIP3 H299655 8.549 6.144 0.565 0.2567 -3.3098 1.2620 14361TIP3 OH299656 5.280 9.701 13.562 0.3876 0.6298 0.2172 14361TIP3 H199657 5.225 9.766 13.517 -0.8273 -0.8937 -0.5838 14361TIP3 H299658 5.232 9.618 13.553 0.6107 0.0198 3.4558 14362TIP3 OH299659 8.523 4.067 0.423 0.1532 -0.2554 0.2181 14362TIP3 H199660 8.465 4.100 0.355 -1.6824 -1.4225 1.1125 14362TIP3 H299661 8.610 4.070 0.385 -0.6503 0.3595 -1.6783 14363TIP3 OH299662 9.729 1.441 10.872 0.4498 0.2468 -0.2323 14363TIP3 H199663 9.662 1.428 10.805 0.1893 0.7025 -0.0652 14363TIP3 H299664 9.774 1.356 10.879 -0.3520 -0.1747 -0.0836 14364TIP3 OH299665 2.416 1.294 -0.017 -0.3156 0.1783 -0.1700 14364TIP3 H199666 2.431 1.250 0.068 -0.4355 3.2138 1.5609 14364TIP3 H299667 2.322 1.290 -0.030 -0.0802 -3.0887 -1.9231 14365TIP3 OH299668 8.798 7.684 1.689 0.0131 -0.2559 0.1530 14365TIP3 H199669 8.817 7.712 1.600 -0.8393 -0.2268 -0.0225 14365TIP3 H299670 8.808 7.589 1.687 0.5454 -0.2060 0.1723 14366TIP3 OH299671 2.366 2.282 12.179 0.1847 -0.0796 -0.2951 14366TIP3 H199672 2.302 2.243 12.238 -0.6587 1.1045 -0.3932 14366TIP3 H299673 2.334 2.260 12.091 1.5522 -2.0227 -0.3754 14367TIP3 OH299674 3.319 2.924 9.394 -0.1005 0.0518 0.6860 14367TIP3 H199675 3.277 2.893 9.474 -0.6133 -0.4057 0.2472 14367TIP3 H299676 3.367 2.848 9.361 -2.5244 -0.7903 -1.1702 14368TIP3 OH299677 5.494 8.663 8.675 -0.3977 -0.0811 -0.4093 14368TIP3 H199678 5.473 8.570 8.674 0.6481 -0.3351 0.4577 14368TIP3 H299679 5.422 8.704 8.625 -2.4483 -1.0157 1.6045 14369TIP3 OH299680 1.366 6.626 8.312 -0.1111 0.4783 0.6629 14369TIP3 H199681 1.429 6.569 8.357 -0.0535 -0.4323 -0.5195 14369TIP3 H299682 1.280 6.593 8.339 -0.0790 -0.3053 -0.1475 14370TIP3 OH299683 4.876 8.896 9.729 0.1183 -0.0231 0.1431 14370TIP3 H199684 4.838 8.840 9.796 0.5894 -0.8783 -0.2918 14370TIP3 H299685 4.869 8.845 9.648 -0.1384 0.8537 -0.4060 14371TIP3 OH299686 3.552 6.010 9.600 0.3907 -0.1559 0.1017 14371TIP3 H199687 3.551 6.039 9.691 1.4665 -2.5423 0.9469 14371TIP3 H299688 3.466 6.037 9.566 -0.4958 -0.1731 2.1339 14372TIP3 OH299689 0.696 9.703 13.245 0.4572 -0.3878 0.2829 14372TIP3 H199690 0.685 9.624 13.298 1.6939 -2.2407 -2.0154 14372TIP3 H299691 0.622 9.700 13.183 0.3043 0.4860 0.4096 14373TIP3 OH299692 5.320 4.469 4.712 -0.4688 0.2278 0.2711 14373TIP3 H199693 5.227 4.488 4.709 -0.3812 0.7678 0.6983 14373TIP3 H299694 5.350 4.511 4.793 -0.2835 -1.9118 1.3644 14374TIP3 OH299695 4.514 8.133 10.284 0.6042 0.3992 -0.4392 14374TIP3 H199696 4.439 8.073 10.286 -0.3173 1.5306 0.6803 14374TIP3 H299697 4.583 8.083 10.241 -0.3657 -1.1788 -0.2545 14375TIP3 OH299698 2.024 4.485 13.063 -1.0876 -0.1812 -0.2759 14375TIP3 H199699 1.978 4.550 13.010 1.4983 0.7611 -1.5377 14375TIP3 H299700 2.096 4.535 13.105 0.8254 -2.1051 -1.0892 14376TIP3 OH299701 4.590 5.636 12.388 0.1960 -0.6454 -0.6901 14376TIP3 H199702 4.679 5.665 12.369 -0.5666 0.7818 -2.3925 14376TIP3 H299703 4.571 5.571 12.320 -0.7293 0.5636 -1.6283 14377TIP3 OH299704 0.518 10.080 2.557 0.0970 0.4246 -0.4834 14377TIP3 H199705 0.454 10.094 2.627 1.0179 1.3493 0.2121 14377TIP3 H299706 0.467 10.084 2.476 -0.9005 -0.0882 0.0987 14378TIP3 OH299707 0.046 11.076 9.702 -0.5023 -0.0723 -0.1894 14378TIP3 H199708 0.039 11.119 9.617 -0.6252 -1.2010 -0.7588 14378TIP3 H299709 0.037 10.983 9.684 1.7965 -0.5508 0.7503 14379TIP3 OH299710 7.337 3.972 4.223 0.4522 0.5380 0.5893 14379TIP3 H199711 7.356 3.947 4.314 2.4719 -1.6569 -0.3297 14379TIP3 H299712 7.336 4.068 4.224 3.3502 0.6627 2.4391 14380TIP3 OH299713 0.804 10.665 10.140 -0.2526 -0.2543 0.7336 14380TIP3 H199714 0.806 10.591 10.201 -1.1142 -1.6864 -0.9038 14380TIP3 H299715 0.725 10.714 10.164 -0.9966 -1.2234 0.3354 14381TIP3 OH299716 6.281 2.036 2.363 -0.4106 -0.2168 0.1730 14381TIP3 H199717 6.287 2.130 2.381 -3.5577 0.1285 0.0264 14381TIP3 H299718 6.308 1.994 2.445 1.5727 0.7214 0.0653 14382TIP3 OH299719 1.236 9.473 11.949 0.9228 -0.5348 -0.2261 14382TIP3 H199720 1.313 9.423 11.975 0.0731 -1.5346 0.4215 14382TIP3 H299721 1.179 9.474 12.026 0.7031 1.0597 -0.3645 14383TIP3 OH299722 3.309 1.899 1.674 -0.6328 -0.2092 0.2350 14383TIP3 H199723 3.216 1.913 1.657 -0.3262 0.7526 -0.7868 14383TIP3 H299724 3.342 1.984 1.703 -0.3795 -0.9342 2.2504 14384TIP3 OH299725 7.082 10.265 9.862 0.4652 -0.0559 0.1612 14384TIP3 H199726 7.025 10.193 9.890 -1.3325 0.5413 -1.6983 14384TIP3 H299727 7.136 10.284 9.939 -0.1299 -2.2807 1.2263 14385TIP3 OH299728 3.672 4.946 3.190 0.5199 -0.2544 -0.4748 14385TIP3 H199729 3.603 4.909 3.136 -1.7096 1.0454 1.2832 14385TIP3 H299730 3.669 5.040 3.172 2.4632 -0.2552 -0.9934 14386TIP3 OH299731 3.358 5.174 12.439 0.2418 0.7049 -0.2040 14386TIP3 H199732 3.411 5.232 12.385 1.2103 0.2582 0.2267 14386TIP3 H299733 3.305 5.124 12.377 1.4251 0.1077 -0.7716 14387TIP3 OH299734 9.644 6.500 4.685 0.5910 -0.4834 -0.4689 14387TIP3 H199735 9.625 6.522 4.776 0.4170 1.4143 -0.9101 14387TIP3 H299736 9.735 6.525 4.672 0.4220 -0.1008 -0.9765 14388TIP3 OH299737 0.613 5.835 1.790 0.1218 -0.0561 -0.0665 14388TIP3 H199738 0.599 5.911 1.734 -0.4023 -0.1793 -0.1071 14388TIP3 H299739 0.659 5.870 1.867 0.2199 0.2319 -0.2556 14389TIP3 OH299740 6.419 2.627 11.818 -0.2407 0.0665 -0.2051 14389TIP3 H199741 6.325 2.614 11.830 -0.2709 -0.8338 -1.2635 14389TIP3 H299742 6.460 2.546 11.848 0.2387 0.5691 0.5428 14390TIP3 OH299743 2.919 8.361 9.772 0.0256 0.1052 0.7723 14390TIP3 H199744 2.962 8.422 9.832 -0.5741 -0.3108 1.6452 14390TIP3 H299745 2.962 8.277 9.787 -1.3610 -0.4432 2.0387 14391TIP3 OH299746 9.992 1.740 10.102 -0.9833 -0.0502 -0.1404 14391TIP3 H199747 10.068 1.798 10.107 -0.1610 -0.9793 -1.3285 14391TIP3 H299748 9.949 1.765 10.020 -1.5025 -0.0840 0.1188 14392TIP3 OH299749 1.862 0.210 12.270 0.3570 0.0041 0.8067 14392TIP3 H199750 1.835 0.174 12.354 -0.7936 0.6343 0.7257 14392TIP3 H299751 1.782 0.247 12.233 0.9286 0.0948 -0.3881 14393TIP3 OH299752 4.616 4.516 9.151 -0.3051 0.0127 0.2517 14393TIP3 H199753 4.559 4.520 9.073 0.0000 -0.6260 -0.0190 14393TIP3 H299754 4.653 4.428 9.147 0.6596 0.4052 0.4584 14394TIP3 OH299755 2.801 9.735 10.930 0.4997 0.0053 -0.0282 14394TIP3 H199756 2.861 9.755 10.858 1.9394 -1.6104 0.6837 14394TIP3 H299757 2.773 9.645 10.915 -0.8728 0.3494 0.2938 14395TIP3 OH299758 1.200 9.685 2.350 0.3260 0.1974 0.5745 14395TIP3 H199759 1.138 9.624 2.389 -0.1983 0.0798 -0.4121 14395TIP3 H299760 1.207 9.757 2.414 -0.6069 0.0794 0.8132 14396TIP3 OH299761 6.441 1.141 12.853 0.1778 0.1431 0.1950 14396TIP3 H199762 6.356 1.145 12.897 -0.2280 -1.1737 -0.4131 14396TIP3 H299763 6.491 1.075 12.902 0.7201 0.6397 0.3218 14397TIP3 OH299764 8.569 4.057 10.667 0.4674 0.1457 -0.1746 14397TIP3 H199765 8.487 4.086 10.707 -1.0473 -0.3083 -2.7494 14397TIP3 H299766 8.583 3.969 10.703 -0.4909 -0.0021 -0.1344 14398TIP3 OH299767 0.580 9.198 11.111 0.5071 -0.5898 0.1679 14398TIP3 H199768 0.488 9.182 11.131 0.3456 -0.2549 -0.2997 14398TIP3 H299769 0.624 9.193 11.196 0.1182 -1.1352 0.3457 14399TIP3 OH299770 2.878 4.067 0.120 0.0078 -0.6440 0.5548 14399TIP3 H199771 2.818 4.016 0.066 1.7010 -1.9849 -0.1684 14399TIP3 H299772 2.921 4.126 0.058 -0.3357 0.1118 1.0164 14400TIP3 OH299773 0.437 3.654 11.781 0.2507 -0.2705 -0.1888 14400TIP3 H199774 0.473 3.722 11.839 1.3883 -1.9484 1.1623 14400TIP3 H299775 0.474 3.674 11.695 -0.1390 1.2980 -0.0382 14401TIP3 OH299776 9.179 6.531 11.816 -0.2576 -0.4083 0.0347 14401TIP3 H199777 9.214 6.467 11.754 2.5185 0.8671 0.1223 14401TIP3 H299778 9.095 6.556 11.779 0.6994 -0.6835 -2.5492 14402TIP3 OH299779 10.398 10.701 1.033 -0.0017 -0.4294 0.6096 14402TIP3 H199780 10.361 10.746 0.957 0.9510 -0.7606 -0.0723 14402TIP3 H299781 10.329 10.707 1.100 -1.6873 -1.8514 -0.8886 14403TIP3 OH299782 4.982 4.673 11.718 -0.1515 -0.4001 0.5147 14403TIP3 H199783 4.958 4.765 11.705 1.5255 -0.0720 -0.5620 14403TIP3 H299784 4.972 4.634 11.631 -0.0861 -1.0512 0.7985 14404TIP3 OH299785 10.148 5.588 10.054 0.3303 -0.2544 -0.2260 14404TIP3 H199786 10.191 5.512 10.091 0.4475 0.4534 1.1702 14404TIP3 H299787 10.054 5.569 10.061 0.3676 -0.8641 -1.2261 14405TIP3 OH299788 8.828 7.483 11.973 -0.1138 0.3111 0.5155 14405TIP3 H199789 8.921 7.464 11.957 -0.3359 -0.7822 0.4255 14405TIP3 H299790 8.807 7.433 12.053 -0.8042 -0.0576 0.1114 14406TIP3 OH299791 6.407 4.404 3.295 0.2845 0.1455 0.4039 14406TIP3 H199792 6.430 4.472 3.232 0.2367 0.3184 0.5726 14406TIP3 H299793 6.334 4.357 3.254 -0.3264 0.8089 0.7120 14407TIP3 OH299794 5.457 7.165 10.698 0.6580 -0.2498 -0.2649 14407TIP3 H199795 5.371 7.183 10.661 0.9758 2.3957 0.0784 14407TIP3 H299796 5.453 7.199 10.788 2.0288 -0.1006 -0.2253 14408TIP3 OH299797 8.064 5.928 12.706 0.2886 0.1913 -0.1917 14408TIP3 H199798 8.134 5.982 12.670 0.7153 0.8467 1.5377 14408TIP3 H299799 7.995 5.930 12.639 1.6541 0.0071 -1.6587 14409TIP3 OH299800 5.985 4.542 10.756 -0.6947 -0.3817 -0.1973 14409TIP3 H199801 5.994 4.490 10.836 -0.5214 -0.1442 -0.0641 14409TIP3 H299802 6.071 4.582 10.743 -1.1766 0.8521 0.3624 14410TIP3 OH299803 0.152 8.787 10.042 0.0454 0.0753 -0.5889 14410TIP3 H199804 0.074 8.751 10.001 0.6715 -1.3662 -0.5886 14410TIP3 H299805 0.145 8.762 10.134 0.4240 0.0955 -0.5524 14411TIP3 OH299806 3.587 6.567 11.310 0.2494 -0.1572 0.6647 14411TIP3 H199807 3.628 6.511 11.243 -1.6650 1.0197 -1.6085 14411TIP3 H299808 3.499 6.532 11.320 -0.4375 1.4532 0.4200 14412TIP3 OH299809 8.147 5.770 1.377 0.0006 0.0890 -0.5610 14412TIP3 H199810 8.116 5.859 1.390 1.2988 0.3434 1.0372 14412TIP3 H299811 8.243 5.777 1.380 0.1203 -1.3571 -0.3634 14413TIP3 OH299812 2.114 10.121 8.947 -0.4408 -0.3467 -0.0586 14413TIP3 H199813 2.022 10.112 8.922 -0.8355 3.1414 -0.4158 14413TIP3 H299814 2.151 10.180 8.881 1.8650 -0.9829 0.5697 14414TIP3 OH299815 7.335 7.748 12.213 -0.2670 0.1919 0.0657 14414TIP3 H199816 7.284 7.778 12.137 0.9636 1.4645 -0.2986 14414TIP3 H299817 7.293 7.790 12.288 -1.2431 -0.7471 0.0629 14415TIP3 OH299818 3.602 6.226 9.825 -0.2247 -0.4918 0.2301 14415TIP3 H199819 3.507 6.230 9.829 -0.2070 -0.7175 0.8144 14415TIP3 H299820 3.632 6.252 9.912 0.2541 -0.3325 0.0261 14416TIP3 OH299821 3.300 7.129 1.733 0.2030 0.2012 0.1118 14416TIP3 H199822 3.210 7.142 1.762 -0.4695 -0.8352 -1.3657 14416TIP3 H299823 3.306 7.035 1.714 0.7419 0.6441 -2.2993 14417TIP3 OH299824 9.125 5.606 8.868 -0.7470 0.3315 0.7190 14417TIP3 H199825 9.103 5.605 8.774 -2.3188 -0.2452 1.0551 14417TIP3 H299826 9.083 5.684 8.902 -1.2102 -0.0980 1.1527 14418TIP3 OH299827 4.207 8.247 3.800 -0.7538 -0.2790 0.7545 14418TIP3 H199828 4.269 8.320 3.809 0.6976 -1.2393 -0.7834 14418TIP3 H299829 4.258 8.177 3.759 -2.1971 -2.0478 1.8105 14419TIP3 OH299830 9.411 2.946 0.444 -0.3071 0.2534 0.1764 14419TIP3 H199831 9.364 2.994 0.512 1.0819 0.8623 0.7404 14419TIP3 H299832 9.342 2.916 0.384 -1.4078 1.0388 1.0037 14420TIP3 OH299833 8.184 8.711 10.467 -0.4023 -0.1270 0.2743 14420TIP3 H199834 8.161 8.619 10.470 -0.2489 -0.1657 0.2640 14420TIP3 H299835 8.227 8.723 10.382 -1.6047 0.2282 -0.3029 14421TIP3 OH299836 5.937 4.439 10.033 -0.2309 -0.2855 0.4000 14421TIP3 H199837 5.935 4.357 9.985 0.9965 -0.7594 1.1093 14421TIP3 H299838 5.851 4.446 10.073 0.0884 -1.9341 1.4516 14422TIP3 OH299839 10.456 4.898 1.279 -0.1983 -0.0336 0.1562 14422TIP3 H199840 10.472 4.989 1.256 -0.9624 -0.2144 -1.1809 14422TIP3 H299841 10.369 4.879 1.244 -0.1430 -1.2124 0.6037 14423TIP3 OH299842 1.940 8.185 2.325 -0.3200 -0.0458 -0.5076 14423TIP3 H199843 1.944 8.255 2.391 -0.0153 0.5377 -1.1347 14423TIP3 H299844 1.850 8.153 2.329 -0.2835 -0.0849 0.2548 14424TIP3 OH299845 8.535 7.108 12.736 -0.0055 0.6865 -0.2366 14424TIP3 H199846 8.455 7.087 12.784 0.4642 -0.2896 0.1442 14424TIP3 H299847 8.583 7.167 12.793 0.5080 -0.3965 0.4851 14425TIP3 OH299848 9.335 7.468 10.750 -0.4829 0.0509 0.0909 14425TIP3 H199849 9.244 7.446 10.769 0.0155 -2.1195 0.2900 14425TIP3 H299850 9.332 7.518 10.668 -1.8128 -0.3674 -0.1300 14426TIP3 OH299851 8.763 8.367 8.631 0.5685 -0.2279 -0.8707 14426TIP3 H199852 8.802 8.306 8.568 0.4117 0.8092 -2.0113 14426TIP3 H299853 8.714 8.429 8.577 -1.0011 -0.3025 0.3961 14427TIP3 OH299854 3.009 6.071 8.884 0.0550 0.0459 0.1669 14427TIP3 H199855 2.993 6.137 8.817 1.7551 -0.8376 -1.2066 14427TIP3 H299856 2.976 5.989 8.847 0.5589 -0.3714 0.6045 14428TIP3 OH299857 1.792 3.108 2.915 -0.1978 -0.3507 -0.7309 14428TIP3 H199858 1.877 3.071 2.891 0.2056 -0.3623 0.6041 14428TIP3 H299859 1.728 3.057 2.866 0.5623 -0.3566 -1.7313 14429TIP3 OH299860 0.590 7.134 13.297 -0.1321 -0.6587 0.1308 14429TIP3 H199861 0.556 7.221 13.316 0.4584 -0.1547 -1.0340 14429TIP3 H299862 0.621 7.102 13.382 1.0149 0.8847 0.3448 14430TIP3 OH299863 9.872 9.953 12.310 0.4799 0.1019 0.5801 14430TIP3 H199864 9.795 10.004 12.336 0.2969 -0.5887 1.4615 14430TIP3 H299865 9.937 9.972 12.377 1.3355 1.1826 -0.5077 14431TIP3 OH299866 5.335 7.514 0.807 -0.1239 0.0092 -0.6307 14431TIP3 H199867 5.296 7.580 0.864 1.6104 1.3332 -0.8870 14431TIP3 H299868 5.267 7.446 0.799 -2.1906 1.9553 -0.7406 14432TIP3 OH299869 6.188 11.613 3.394 0.2497 -0.0475 -0.1971 14432TIP3 H199870 6.211 11.552 3.465 -0.2569 1.2590 1.1347 14432TIP3 H299871 6.111 11.659 3.426 1.6078 2.5271 -0.3897 14433TIP3 OH299872 10.913 4.257 2.249 0.4133 0.1192 0.6393 14433TIP3 H199873 10.838 4.316 2.252 -0.6042 -1.1815 2.4837 14433TIP3 H299874 10.935 4.240 2.341 1.4763 -1.3602 0.1628 14434TIP3 OH299875 4.872 7.361 3.445 -0.5315 -0.1456 -0.0336 14434TIP3 H199876 4.895 7.279 3.490 -1.1441 -1.3629 -1.8096 14434TIP3 H299877 4.882 7.341 3.352 0.9706 2.3666 -0.4972 14435TIP3 OH299878 10.997 7.129 12.384 0.4218 0.2769 -0.0323 14435TIP3 H199879 10.977 7.036 12.371 -0.1670 0.6245 -1.9430 14435TIP3 H299880 11.029 7.134 12.474 -0.4156 -1.6234 0.4305 14436TIP3 OH299881 8.737 9.577 9.173 0.8977 -0.1844 -0.3781 14436TIP3 H199882 8.729 9.640 9.244 3.2237 -1.3512 1.0466 14436TIP3 H299883 8.813 9.607 9.123 -0.2311 0.1669 -1.9487 14437TIP3 OH299884 7.079 9.664 3.375 0.5117 -0.4696 0.0366 14437TIP3 H199885 7.112 9.623 3.295 0.2773 -0.4574 -0.0654 14437TIP3 H299886 7.056 9.753 3.348 -2.3115 -1.2963 -0.5859 14438TIP3 OH299887 7.256 6.507 9.634 0.6870 0.0911 -0.2152 14438TIP3 H199888 7.216 6.508 9.721 -0.3866 -1.6098 -0.6381 14438TIP3 H299889 7.316 6.432 9.637 -0.6475 -1.0831 -1.4292 14439TIP3 OH299890 3.150 6.972 0.643 0.1154 -0.1833 -0.2958 14439TIP3 H199891 3.133 6.899 0.583 -0.3211 0.1278 -0.5609 14439TIP3 H299892 3.064 6.998 0.674 0.3022 -0.0351 0.1038 14440TIP3 OH299893 11.483 5.281 2.876 0.3119 1.0751 -0.1682 14440TIP3 H199894 11.574 5.252 2.871 -0.7770 -2.8254 -1.1299 14440TIP3 H299895 11.473 5.339 2.801 2.1374 2.3235 0.4646 14441TIP3 OH299896 6.699 6.592 0.104 0.3327 -0.5298 0.0448 14441TIP3 H199897 6.690 6.640 0.021 1.7684 -0.2365 0.0316 14441TIP3 H299898 6.679 6.501 0.081 1.3945 -0.5738 -0.8015 14442TIP3 OH299899 7.770 6.342 12.770 -0.1710 -0.4569 -0.4610 14442TIP3 H199900 7.842 6.403 12.757 0.4300 -0.8996 0.7081 14442TIP3 H299901 7.784 6.305 12.857 -2.9466 0.9578 0.7286 14443TIP3 OH299902 6.234 7.918 11.349 0.4845 -0.6134 -0.2194 14443TIP3 H199903 6.262 7.831 11.377 -0.9178 -1.5288 -1.5032 14443TIP3 H299904 6.263 7.925 11.258 -1.9052 -0.9581 -1.0699 14444TIP3 OH299905 7.740 6.211 0.445 0.6519 -0.2659 0.0487 14444TIP3 H199906 7.741 6.166 0.530 1.3832 -1.7185 -0.6883 14444TIP3 H299907 7.648 6.210 0.418 0.5424 -0.5699 0.4338 14445TIP3 OH299908 0.963 8.744 13.444 0.7190 -0.1693 -0.1414 14445TIP3 H199909 0.997 8.803 13.511 -0.0455 -0.5201 0.5772 14445TIP3 H299910 0.958 8.797 13.365 -0.4538 0.8943 0.6094 14446TIP3 OH299911 4.831 11.270 9.114 -0.3080 -0.2120 -0.1165 14446TIP3 H199912 4.819 11.317 9.032 2.9875 0.4621 -0.3627 14446TIP3 H299913 4.763 11.203 9.114 0.0907 -0.8373 -3.8847 14447TIP3 OH299914 3.318 2.536 9.884 -0.5451 -0.1188 0.1843 14447TIP3 H199915 3.341 2.583 9.964 -1.9170 -0.7739 0.9990 14447TIP3 H299916 3.371 2.577 9.816 -1.0185 1.9813 1.0146 14448TIP3 OH299917 9.875 1.410 9.179 -0.2058 -0.9749 0.3525 14448TIP3 H199918 9.946 1.374 9.126 0.3672 0.8708 -0.1970 14448TIP3 H299919 9.859 1.497 9.142 -2.2050 -1.0194 0.9871 14449TIP3 OH299920 0.620 6.735 9.550 -1.3915 0.4889 -0.7610 14449TIP3 H199921 0.533 6.699 9.537 -2.1770 2.4505 -1.3365 14449TIP3 H299922 0.626 6.807 9.486 0.8635 0.0598 -1.1433 14450TIP3 OH299923 2.182 7.444 10.156 0.8952 -0.0529 0.0466 14450TIP3 H199924 2.237 7.376 10.196 -0.5905 -0.8389 0.8611 14450TIP3 H299925 2.102 7.444 10.209 -0.8438 -0.5161 -2.3961 14451TIP3 OH299926 10.985 11.333 11.784 0.0382 -0.0691 -0.4016 14451TIP3 H199927 10.913 11.396 11.781 -0.7826 -0.9782 -0.2531 14451TIP3 H299928 11.054 11.377 11.834 -0.4744 0.7543 -0.4155 14452TIP3 OH299929 6.811 7.295 11.191 0.0430 0.4723 0.2866 14452TIP3 H199930 6.806 7.344 11.109 2.1140 0.3179 -0.0058 14452TIP3 H299931 6.892 7.243 11.182 -1.0278 -1.5155 1.3711 14453TIP3 OH299932 9.734 3.039 2.251 -0.2400 -0.5482 0.3881 14453TIP3 H199933 9.794 3.042 2.326 -1.3794 0.0885 1.3112 14453TIP3 H299934 9.792 3.036 2.175 0.9574 -1.3121 1.2789 14454TIP3 OH299935 8.229 5.484 1.622 0.5045 0.3128 0.2004 14454TIP3 H199936 8.232 5.554 1.687 -0.5691 -0.1261 0.7622 14454TIP3 H299937 8.319 5.455 1.613 1.0139 1.9103 -0.2221 14455TIP3 OH299938 10.986 1.297 4.115 -0.1419 -0.0279 -0.1133 14455TIP3 H199939 11.070 1.306 4.159 -0.3653 -0.7539 0.4905 14455TIP3 H299940 11.005 1.243 4.037 -0.0204 -0.0722 -0.0526 14456TIP3 OH299941 2.141 1.810 1.688 0.3640 0.0390 0.2806 14456TIP3 H199942 2.067 1.870 1.695 0.8020 0.4139 2.3017 14456TIP3 H299943 2.108 1.727 1.722 0.0224 -0.6792 -1.6777 14457TIP3 OH299944 2.856 10.921 4.029 0.6052 -0.7781 -0.5288 14457TIP3 H199945 2.938 10.959 3.999 0.5170 -0.6767 -0.6418 14457TIP3 H299946 2.804 10.996 4.058 0.2277 -0.7595 -1.2480 14458TIP3 OH299947 7.179 1.018 9.496 -0.3747 0.3119 -0.5403 14458TIP3 H199948 7.153 1.099 9.540 0.5337 1.6103 -2.2961 14458TIP3 H299949 7.259 0.991 9.543 -0.8801 0.2013 0.2842 14459TIP3 OH299950 9.599 9.733 9.611 -0.5662 -0.2227 -0.5035 14459TIP3 H199951 9.526 9.672 9.621 -0.4687 -0.4958 -1.3813 14459TIP3 H299952 9.629 9.720 9.521 0.3698 0.1041 -0.2508 14460TIP3 OH299953 6.035 7.517 3.133 0.7634 0.6025 -0.0291 14460TIP3 H199954 6.089 7.442 3.110 0.3260 0.4692 -0.6544 14460TIP3 H299955 5.963 7.515 3.069 0.0379 0.7822 0.7664 14461TIP3 OH299956 1.712 5.959 0.080 -0.3686 0.0955 -0.1152 14461TIP3 H199957 1.743 6.006 0.157 0.5896 0.1280 -0.4974 14461TIP3 H299958 1.773 5.985 0.010 -1.7358 0.7483 -1.1070 14462TIP3 OH299959 7.425 11.124 9.291 0.0880 -0.0097 0.2204 14462TIP3 H199960 7.424 11.045 9.346 -0.7587 -1.0747 -1.2580 14462TIP3 H299961 7.410 11.092 9.202 -0.8526 1.8731 -0.3616 14463TIP3 OH299962 7.870 6.231 10.226 -0.1848 -0.0468 -0.2809 14463TIP3 H199963 7.826 6.316 10.216 -2.2971 -1.2180 -1.6438 14463TIP3 H299964 7.958 6.245 10.190 0.9258 2.4865 2.8920 14464TIP3 OH299965 7.103 9.961 10.018 -0.1138 -0.6174 -0.1946 14464TIP3 H199966 7.025 10.000 10.058 0.5662 -0.2324 0.8043 14464TIP3 H299967 7.069 9.908 9.946 -1.6210 -2.9679 2.0627 14465TIP3 OH299968 4.235 9.684 11.460 0.2989 -0.7736 -0.0052 14465TIP3 H199969 4.173 9.675 11.388 0.3004 -1.3939 0.0587 14465TIP3 H299970 4.251 9.594 11.489 1.3973 -0.6525 -0.1736 14466TIP3 OH299971 11.038 5.774 9.429 -0.5306 0.0258 -0.2337 14466TIP3 H199972 10.942 5.770 9.427 -0.5135 -1.5039 0.5091 14466TIP3 H299973 11.058 5.824 9.508 -0.7197 0.4045 -0.4258 14467TIP3 OH299974 1.556 4.752 11.340 0.2005 -0.0260 1.0109 14467TIP3 H199975 1.489 4.777 11.277 0.1626 1.2939 1.5449 14467TIP3 H299976 1.575 4.833 11.389 0.4090 -0.9407 2.5084 14468TIP3 OH299977 11.342 10.659 11.747 0.3263 -0.7225 0.6093 14468TIP3 H199978 11.312 10.745 11.777 1.5304 0.2702 -0.9130 14468TIP3 H299979 11.263 10.619 11.709 0.0987 0.4343 -0.2136 14469TIP3 OH299980 3.626 4.019 12.156 0.3757 0.6048 -0.5944 14469TIP3 H199981 3.603 4.031 12.248 -1.1575 1.2673 -1.0410 14469TIP3 H299982 3.563 3.955 12.124 0.9384 0.3327 -1.1830 14470TIP3 OH299983 7.042 11.048 4.185 0.2645 0.1735 0.4360 14470TIP3 H199984 7.048 10.956 4.158 1.8136 0.6468 -1.0502 14470TIP3 H299985 7.087 11.052 4.269 -0.0501 -0.4710 0.6359 14471TIP3 OH299986 5.205 8.336 3.165 0.3332 -0.3863 0.2901 14471TIP3 H199987 5.128 8.303 3.118 -0.3217 1.6410 -0.1642 14471TIP3 H299988 5.257 8.379 3.097 2.9501 -3.3137 0.1961 14472TIP3 OH299989 8.023 8.761 0.698 0.1619 0.0710 -0.1230 14472TIP3 H199990 7.988 8.822 0.632 0.5251 0.9641 0.5008 14472TIP3 H299991 8.116 8.753 0.677 -0.0294 -0.9333 -0.6992 14473TIP3 OH299992 5.094 1.345 13.356 -0.1938 0.2976 -0.1564 14473TIP3 H199993 5.080 1.432 13.318 -0.2193 0.8179 1.0094 14473TIP3 H299994 5.187 1.341 13.375 0.1484 -0.6448 -1.8567 14474TIP3 OH299995 4.651 6.516 0.955 -0.8036 -0.7433 0.0097 14474TIP3 H199996 4.700 6.436 0.971 2.2794 1.0977 0.6738 14474TIP3 H299997 4.657 6.530 0.860 -0.4530 -0.7958 0.0233 14475TIP3 OH299998 3.185 8.121 4.698 -0.2238 0.6941 0.4637 14475TIP3 H199999 3.110 8.181 4.702 0.4174 1.4562 2.3002 14475TIP3 H2 0 3.151 8.038 4.731 -0.0357 1.3537 2.4567 14476TIP3 OH2 1 2.071 4.867 10.769 -0.1025 -0.4653 0.4816 14476TIP3 H1 2 2.086 4.811 10.692 -3.3855 -1.2179 0.2784 14476TIP3 H2 3 1.993 4.831 10.810 -0.4391 2.0481 2.2160 14477TIP3 OH2 4 6.028 9.649 10.383 -0.8915 -0.4032 0.1761 14477TIP3 H1 5 5.993 9.582 10.441 0.2293 -1.1679 0.0042 14477TIP3 H2 6 5.953 9.678 10.332 -1.6263 -0.6736 1.0787 14478TIP3 OH2 7 1.562 9.623 0.192 -0.4220 0.0604 -0.2515 14478TIP3 H1 8 1.580 9.707 0.149 -1.0351 0.1809 -0.2740 14478TIP3 H2 9 1.512 9.572 0.128 1.1513 -0.8828 -0.7840 14479TIP3 OH2 10 5.877 4.062 11.524 0.2268 0.3136 -0.6901 14479TIP3 H1 11 5.816 4.131 11.498 0.2548 0.9666 0.8385 14479TIP3 H2 12 5.887 4.007 11.446 -3.5255 -0.7599 -0.5966 14480TIP3 OH2 13 8.035 4.483 1.380 0.4120 0.2589 -0.0676 14480TIP3 H1 14 8.091 4.406 1.388 1.4586 1.1009 0.9027 14480TIP3 H2 15 8.037 4.504 1.286 1.0034 -0.2395 -0.1715 14481TIP3 OH2 16 6.636 5.459 9.187 0.0493 0.0351 0.0992 14481TIP3 H1 17 6.589 5.376 9.178 -1.4807 0.7716 1.0992 14481TIP3 H2 18 6.718 5.435 9.231 0.6665 -1.2473 -1.6139 14482TIP3 OH2 19 2.495 6.906 10.494 -0.0579 -0.1659 0.8035 14482TIP3 H1 20 2.404 6.936 10.492 0.8288 2.7377 -0.6462 14482TIP3 H2 21 2.499 6.837 10.427 -1.0676 0.0700 0.4823 14483TIP3 OH2 22 6.795 7.482 2.350 0.1775 0.3483 0.0227 14483TIP3 H1 23 6.752 7.563 2.321 1.0347 1.1552 0.9198 14483TIP3 H2 24 6.726 7.416 2.347 -0.1819 0.7344 -2.2071 14484TIP3 OH2 25 3.023 3.546 13.264 -0.1453 -0.2717 0.4921 14484TIP3 H1 26 3.015 3.567 13.357 1.5243 -0.4123 0.6947 14484TIP3 H2 27 3.033 3.632 13.221 0.7753 -0.2883 0.6523 14485TIP3 OH2 28 3.967 11.305 4.317 0.1234 0.7718 -0.3222 14485TIP3 H1 29 4.014 11.228 4.287 0.5240 1.4171 -1.3993 14485TIP3 H2 30 3.890 11.310 4.260 0.3494 1.4353 -0.5720 14486TIP3 OH2 31 1.008 2.768 8.885 0.0269 0.2593 -0.4446 14486TIP3 H1 32 1.028 2.840 8.945 -0.3977 -0.8611 1.0808 14486TIP3 H2 33 0.928 2.797 8.840 -0.8511 0.2691 1.0362 14487TIP3 OH2 34 9.514 1.419 9.347 0.0868 0.0466 0.1725 14487TIP3 H1 35 9.574 1.368 9.400 0.7405 -0.5434 -1.0932 14487TIP3 H2 36 9.439 1.436 9.405 -0.0491 -2.1324 0.7287 14488TIP3 OH2 37 2.998 11.214 1.296 0.4788 0.3767 -0.2030 14488TIP3 H1 38 2.953 11.210 1.211 1.3894 -1.4626 -0.6669 14488TIP3 H2 39 2.928 11.214 1.361 -0.2490 -0.9329 -0.9402 14489TIP3 OH2 40 5.759 2.028 13.587 -0.2672 0.4424 0.2176 14489TIP3 H1 41 5.855 2.022 13.583 -0.1370 0.5549 1.9905 14489TIP3 H2 42 5.732 1.941 13.617 -0.6688 0.5901 0.2775 14490TIP3 OH2 43 11.114 10.659 3.127 -0.5127 0.0904 0.1985 14490TIP3 H1 44 11.020 10.639 3.130 -0.5004 0.0009 -0.0457 14490TIP3 H2 45 11.130 10.687 3.037 -0.0243 -1.2670 -0.1523 14491TIP3 OH2 46 4.473 1.980 3.819 -0.3534 -0.1287 -0.1881 14491TIP3 H1 47 4.381 2.001 3.800 -0.2474 1.5283 0.9128 14491TIP3 H2 48 4.470 1.936 3.904 -0.1915 -0.8810 -0.5657 14492TIP3 OH2 49 10.570 9.480 9.027 -0.2254 -0.2907 -0.6037 14492TIP3 H1 50 10.491 9.486 8.974 -0.8177 0.2254 0.3072 14492TIP3 H2 51 10.566 9.392 9.065 -0.4962 -0.1861 -0.3797 14493TIP3 OH2 52 1.875 10.569 11.900 -0.2084 0.0131 0.2285 14493TIP3 H1 53 1.859 10.663 11.900 1.4022 0.4004 -2.3531 14493TIP3 H2 54 1.882 10.546 11.807 -0.8180 -2.7370 0.7634 14494TIP3 OH2 55 11.023 10.019 11.904 -0.5192 -0.1270 0.0094 14494TIP3 H1 56 11.087 10.081 11.941 1.6074 -1.9042 -0.4641 14494TIP3 H2 57 10.941 10.067 11.904 1.0430 2.7906 -0.5393 14495TIP3 OH2 58 7.515 9.533 1.096 0.2965 0.2517 0.3981 14495TIP3 H1 59 7.428 9.561 1.125 -0.7039 0.8229 -2.7352 14495TIP3 H2 60 7.568 9.612 1.102 0.2521 0.2362 1.0795 14496TIP3 OH2 61 11.054 8.380 11.013 0.1989 -0.2665 -0.0996 14496TIP3 H1 62 11.067 8.308 10.951 1.0436 -0.1054 -0.1182 14496TIP3 H2 63 10.959 8.386 11.023 0.0203 -0.0997 -1.6288 14497TIP3 OH2 64 11.571 9.379 3.448 -0.0874 0.0853 -0.3401 14497TIP3 H1 65 11.592 9.305 3.505 1.5994 -0.3152 -1.4155 14497TIP3 H2 66 11.564 9.340 3.361 -0.6954 0.9743 -0.6963 14498TIP3 OH2 67 4.923 9.696 11.416 0.3354 0.5104 -0.1319 14498TIP3 H1 68 4.855 9.723 11.477 0.5596 1.1070 -0.1331 14498TIP3 H2 69 4.903 9.605 11.395 -0.6919 0.7989 -0.4393 14499TIP3 OH2 70 2.126 8.346 8.385 0.5939 0.1626 -0.2375 14499TIP3 H1 71 2.137 8.271 8.443 0.3962 -0.8964 -1.5170 14499TIP3 H2 72 2.078 8.410 8.437 -2.3524 -1.9465 -0.1518 14500TIP3 OH2 73 8.407 7.006 9.213 0.3194 0.1403 0.1919 14500TIP3 H1 74 8.340 7.020 9.146 2.0640 0.2985 -1.6166 14500TIP3 H2 75 8.487 6.989 9.163 1.8617 0.9855 2.2411 14501TIP3 OH2 76 10.578 10.551 1.180 -0.7799 1.1528 0.5459 14501TIP3 H1 77 10.521 10.606 1.126 0.2399 0.2528 -1.5655 14501TIP3 H2 78 10.556 10.575 1.270 -2.9245 2.3649 -0.2298 14502TIP3 OH2 79 6.058 8.758 1.159 -0.1479 -0.7953 -0.3254 14502TIP3 H1 80 6.154 8.761 1.149 0.0884 -0.6922 1.6023 14502TIP3 H2 81 6.025 8.797 1.078 1.5102 1.7303 0.0914 14503TIP3 OH2 82 6.711 11.394 11.603 0.4508 1.1700 -0.1952 14503TIP3 H1 83 6.754 11.315 11.572 0.5775 1.0340 0.3194 14503TIP3 H2 84 6.765 11.423 11.677 -0.2036 1.1317 0.3022 14504TIP3 OH2 85 6.114 10.379 10.427 -0.4644 0.3738 -0.5806 14504TIP3 H1 86 6.055 10.443 10.387 -0.1578 0.4895 -0.8528 14504TIP3 H2 87 6.143 10.421 10.508 0.5546 1.0345 -1.2661 14505TIP3 OH2 88 4.151 7.125 2.116 0.0759 -0.0095 0.2971 14505TIP3 H1 89 4.226 7.087 2.071 -0.5901 0.8313 -1.6350 14505TIP3 H2 90 4.084 7.134 2.048 -0.4691 2.7354 1.0594 14506TIP3 OH2 91 1.047 3.722 12.739 -0.5069 -0.0344 -0.1967 14506TIP3 H1 92 1.134 3.694 12.767 0.6305 0.8728 -2.5339 14506TIP3 H2 93 1.028 3.800 12.791 -0.5288 -0.9462 1.2211 14507TIP3 OH2 94 3.352 6.646 0.468 0.5424 0.1895 0.6748 14507TIP3 H1 95 3.322 6.579 0.529 -2.7219 0.8688 -0.0263 14507TIP3 H2 96 3.426 6.606 0.423 -2.1961 -3.6703 -0.8665 14508TIP3 OH2 97 2.313 7.562 11.719 -0.2141 0.1267 -0.3061 14508TIP3 H1 98 2.389 7.610 11.685 -0.3511 0.0270 -0.7596 14508TIP3 H2 99 2.242 7.626 11.716 0.0540 0.5192 1.0245 14509TIP3 OH2 100 4.708 6.989 10.704 0.1415 0.4081 0.3078 14509TIP3 H1 101 4.633 7.005 10.760 1.0838 0.9614 1.4693 14509TIP3 H2 102 4.717 7.069 10.652 1.4720 1.4913 2.0781 14510TIP3 OH2 103 7.854 3.201 12.493 -0.4492 -0.2786 0.2000 14510TIP3 H1 104 7.830 3.287 12.461 -0.5386 -0.2825 0.2552 14510TIP3 H2 105 7.945 3.210 12.522 -0.6308 -0.0645 0.7061 14511TIP3 OH2 106 8.058 4.754 10.515 -0.1353 0.0129 -0.2547 14511TIP3 H1 107 8.143 4.797 10.512 -0.0942 -0.1064 -0.7679 14511TIP3 H2 108 8.055 4.698 10.438 -0.5264 -0.2773 -0.0368 14512TIP3 OH2 109 6.230 8.711 12.675 -0.1586 0.4274 -0.4701 14512TIP3 H1 110 6.231 8.720 12.771 0.6423 0.6556 -0.4924 14512TIP3 H2 111 6.139 8.725 12.651 -0.5417 -0.5934 0.3448 14513TIP3 OH2 112 10.442 2.486 9.531 -0.0206 -0.2186 -0.0591 14513TIP3 H1 113 10.451 2.409 9.476 -0.9459 -1.2334 1.1259 14513TIP3 H2 114 10.353 2.518 9.513 -0.4752 -0.7851 1.0624 14514TIP3 OH2 115 8.691 4.541 4.856 0.0633 -0.8557 -0.3572 14514TIP3 H1 116 8.783 4.514 4.857 -0.1562 -1.6219 -0.5373 14514TIP3 H2 117 8.656 4.512 4.940 -0.4472 -2.1189 -0.9864 14515TIP3 OH2 118 6.958 7.666 11.597 0.1988 -0.0749 -0.0864 14515TIP3 H1 119 6.975 7.633 11.508 2.7160 0.0027 0.2993 14515TIP3 H2 120 7.028 7.629 11.650 0.0389 1.6683 1.4295 14516TIP3 OH2 121 11.019 10.933 3.336 -0.8077 -0.1836 -0.0066 14516TIP3 H1 122 11.082 10.862 3.352 -0.1070 0.2257 -0.8863 14516TIP3 H2 123 11.072 11.008 3.312 -1.6669 -0.1529 -1.9909 14517TIP3 OH2 124 5.788 3.540 10.227 0.1180 -0.4159 0.2331 14517TIP3 H1 125 5.836 3.608 10.274 -1.5268 0.5552 0.5945 14517TIP3 H2 126 5.737 3.496 10.295 1.7343 -2.5999 0.1388 14518TIP3 OH2 127 1.756 8.603 4.152 -0.5969 -0.2776 -0.1284 14518TIP3 H1 128 1.746 8.595 4.247 3.6027 0.6581 0.6174 14518TIP3 H2 129 1.729 8.693 4.132 -0.4123 -0.1029 0.3992 14519TIP3 OH2 130 5.969 10.909 12.661 0.1559 0.5987 0.3346 14519TIP3 H1 131 5.884 10.896 12.618 0.8138 0.3510 -0.9424 14519TIP3 H2 132 5.954 10.980 12.723 -0.4953 2.0494 -1.3903 14520TIP3 OH2 133 8.027 7.312 11.436 0.4593 -0.1846 -0.0855 14520TIP3 H1 134 7.994 7.225 11.459 1.2184 -0.4624 -0.0077 14520TIP3 H2 135 8.005 7.322 11.344 -0.6672 0.0338 0.1902 14521TIP3 OH2 136 4.158 4.169 2.052 0.0671 0.3988 0.7510 14521TIP3 H1 137 4.152 4.263 2.042 -1.6157 0.2037 -0.4851 14521TIP3 H2 138 4.251 4.149 2.040 0.2071 1.7394 -0.6179 14522TIP3 OH2 139 2.055 9.670 12.149 0.1830 0.6124 -0.4244 14522TIP3 H1 140 2.111 9.714 12.085 -1.0923 2.0476 -0.6141 14522TIP3 H2 141 2.103 9.676 12.231 1.9114 -1.3826 -1.1885 14523TIP3 OH2 142 2.792 6.014 10.368 0.2629 -0.3800 -0.0151 14523TIP3 H1 143 2.707 5.972 10.376 0.5905 -0.9463 0.6418 14523TIP3 H2 144 2.855 5.945 10.386 0.9138 -0.2134 -1.5002 14524TIP3 OH2 145 0.881 6.575 3.067 0.0870 -0.2249 0.1900 14524TIP3 H1 146 0.875 6.536 3.154 0.1624 -0.0964 0.2518 14524TIP3 H2 147 0.861 6.667 3.080 -0.1085 -0.2455 0.0384 14525TIP3 OH2 148 7.511 9.257 12.347 -0.2648 -0.5335 0.1995 14525TIP3 H1 149 7.493 9.270 12.253 1.3068 -0.5107 -0.1238 14525TIP3 H2 150 7.558 9.174 12.351 -2.5135 -1.8377 1.2838 14526TIP3 OH2 151 10.107 6.522 13.195 -0.1270 -0.7932 -0.1124 14526TIP3 H1 152 10.041 6.517 13.126 -0.6450 2.2010 0.0261 14526TIP3 H2 153 10.173 6.583 13.162 -1.1311 1.9505 2.4579 14527TIP3 OH2 154 3.706 10.233 9.909 -0.1522 -0.9362 -0.7334 14527TIP3 H1 155 3.778 10.266 9.855 0.1220 -0.5298 -0.1282 14527TIP3 H2 156 3.702 10.139 9.890 -0.1152 -0.7810 -1.5226 14528TIP3 OH2 157 5.572 7.571 1.465 0.2148 0.3958 0.1707 14528TIP3 H1 158 5.587 7.583 1.371 0.7005 -0.2103 0.1693 14528TIP3 H2 159 5.478 7.556 1.473 -0.0783 1.9178 -0.0595 14529TIP3 OH2 160 10.911 8.615 0.271 0.0476 -0.1960 0.3814 14529TIP3 H1 161 10.976 8.550 0.242 0.2093 -0.5509 1.5037 14529TIP3 H2 162 10.951 8.656 0.348 -0.6867 0.2129 0.5500 14530TIP3 OH2 163 6.731 7.068 2.528 0.3602 0.4805 0.3082 14530TIP3 H1 164 6.640 7.085 2.553 0.1664 -0.9423 0.6609 14530TIP3 H2 165 6.768 7.023 2.603 0.3991 -1.8754 -1.0406 14531TIP3 OH2 166 1.211 8.228 11.032 0.5469 -0.2756 -0.1267 14531TIP3 H1 167 1.196 8.134 11.018 0.6767 -0.3965 0.5139 14531TIP3 H2 168 1.227 8.263 10.944 -3.3853 -0.1221 -0.9692 14532TIP3 OH2 169 0.574 7.698 2.965 0.2202 0.0712 0.1368 14532TIP3 H1 170 0.489 7.698 2.921 -0.0902 0.4395 0.7231 14532TIP3 H2 171 0.553 7.693 3.058 0.8941 -1.8327 0.2256 14533TIP3 OH2 172 9.137 8.685 12.688 0.6315 -0.0278 0.4949 14533TIP3 H1 173 9.157 8.778 12.682 0.8145 -0.0604 0.6209 14533TIP3 H2 174 9.221 8.643 12.703 0.5893 -0.2406 0.1579 14534TIP3 OH2 175 4.568 10.652 8.580 0.2566 -0.5222 -0.2076 14534TIP3 H1 176 4.617 10.586 8.531 1.3562 -0.9742 1.4139 14534TIP3 H2 177 4.493 10.604 8.616 1.7030 -1.2936 1.9933 14535TIP3 OH2 178 6.950 3.685 9.661 -0.4760 -0.0130 0.0732 14535TIP3 H1 179 6.928 3.680 9.754 -1.3139 -1.0894 -0.1623 14535TIP3 H2 180 6.895 3.755 9.627 -0.3786 0.1888 0.3265 14536TIP3 OH2 181 7.524 9.962 11.768 0.6835 -0.3222 -0.2979 14536TIP3 H1 182 7.536 9.888 11.828 -0.6328 0.6418 1.2529 14536TIP3 H2 183 7.611 10.003 11.763 1.2000 -1.3932 -0.4181 14537TIP3 OH2 184 1.063 3.478 11.916 0.6379 -0.0560 0.1083 14537TIP3 H1 185 1.046 3.413 11.983 -0.8701 0.8118 0.5976 14537TIP3 H2 186 1.089 3.557 11.964 1.8842 -0.0975 -0.4493 14538TIP3 OH2 187 3.475 8.376 9.492 0.2433 0.3664 -0.1748 14538TIP3 H1 188 3.566 8.370 9.465 0.0041 0.2788 -1.0200 14538TIP3 H2 189 3.478 8.407 9.582 1.0887 1.1567 -0.4592 14539TIP3 OH2 190 7.200 0.913 11.348 -0.7289 0.2354 0.4362 14539TIP3 H1 191 7.133 0.971 11.386 -0.5300 0.6462 0.1617 14539TIP3 H2 192 7.197 0.835 11.403 -1.0675 0.4647 0.7516 14540TIP3 OH2 193 10.874 10.415 12.207 0.0055 0.5723 -0.1991 14540TIP3 H1 194 10.820 10.401 12.129 -0.8514 -0.6024 0.5883 14540TIP3 H2 195 10.818 10.392 12.280 0.9017 1.3691 0.7737 14541TIP3 OH2 196 11.019 2.430 9.591 0.1214 0.0890 0.2313 14541TIP3 H1 197 11.005 2.524 9.584 0.4889 0.0980 -0.4488 14541TIP3 H2 198 11.067 2.407 9.512 2.4815 -0.2125 1.6685 14542TIP3 OH2 199 9.190 5.084 1.162 -0.6224 0.0050 0.0456 14542TIP3 H1 200 9.158 5.012 1.216 -1.4626 0.6441 0.4040 14542TIP3 H2 201 9.206 5.043 1.076 -0.0663 -0.8287 0.5299 14543TIP3 OH2 202 1.833 0.191 9.075 -0.3042 -0.3132 -0.7034 14543TIP3 H1 203 1.915 0.195 9.026 0.1439 -1.1840 -0.0407 14543TIP3 H2 204 1.766 0.185 9.007 0.2740 -0.9915 -1.2348 14544TIP3 OH2 205 0.715 6.843 13.091 0.2579 -0.1574 -0.4250 14544TIP3 H1 206 0.789 6.803 13.138 0.1706 1.4440 1.1990 14544TIP3 H2 207 0.751 6.925 13.056 -0.4156 0.0151 -0.7187 14545TIP3 OH2 208 1.255 7.566 3.733 0.1262 -0.0737 -0.2487 14545TIP3 H1 209 1.350 7.572 3.744 0.1109 -0.5449 0.1762 14545TIP3 H2 210 1.244 7.495 3.670 0.0606 0.1296 -0.4684 14546TIP3 OH2 211 5.947 10.802 12.360 0.1144 0.0689 0.6383 14546TIP3 H1 212 5.932 10.757 12.444 -3.2973 -1.8765 -0.8439 14546TIP3 H2 213 5.862 10.838 12.336 0.7505 -0.2520 -2.4506 14547TIP3 OH2 214 4.121 8.807 4.016 0.3390 -0.2129 -0.7019 14547TIP3 H1 215 4.075 8.886 3.989 -1.0159 0.0662 2.0464 14547TIP3 H2 216 4.053 8.739 4.019 -0.0957 0.1592 3.2277 14548TIP3 OH2 217 5.444 9.347 11.416 0.0588 -0.3865 0.4006 14548TIP3 H1 218 5.363 9.383 11.380 -0.4431 -1.6295 0.2299 14548TIP3 H2 219 5.431 9.252 11.413 0.9754 -0.5737 1.6249 14549TIP3 OH2 220 0.994 1.458 8.990 0.5299 0.0990 -0.1803 14549TIP3 H1 221 0.925 1.461 8.923 -0.1444 -0.3363 0.4741 14549TIP3 H2 222 1.036 1.544 8.986 -0.3663 0.5436 -0.2656 14550TIP3 OH2 223 6.447 5.240 2.747 -0.1205 -0.1646 1.0597 14550TIP3 H1 224 6.415 5.152 2.725 0.4296 -0.1597 0.2106 14550TIP3 H2 225 6.368 5.287 2.773 -0.9116 -0.0690 -1.2745 14551TIP3 OH2 226 7.884 6.686 13.040 -0.1199 0.5321 -0.0482 14551TIP3 H1 227 7.962 6.724 13.080 -0.6512 2.4016 -0.6859 14551TIP3 H2 228 7.883 6.721 12.951 -1.0266 -0.4499 -0.4459 14552TIP3 OH2 229 0.728 7.470 1.950 0.3770 -0.0564 0.0259 14552TIP3 H1 230 0.686 7.390 1.981 0.5463 -0.3822 -0.5647 14552TIP3 H2 231 0.690 7.540 2.002 -0.3237 -0.4372 0.0267 14553TIP3 OH2 232 8.449 2.109 8.852 0.2019 1.0121 -0.0433 14553TIP3 H1 233 8.487 2.057 8.923 -1.3944 0.2540 0.3019 14553TIP3 H2 234 8.484 2.197 8.864 0.7164 0.6617 1.0883 14554TIP3 OH2 235 5.755 8.086 0.783 -0.1433 0.2315 -0.2617 14554TIP3 H1 236 5.837 8.039 0.796 0.3925 1.1276 -0.3171 14554TIP3 H2 237 5.759 8.115 0.692 1.2349 3.4488 0.6756 14555TIP3 OH2 238 7.431 7.396 0.947 -0.3696 0.7119 -0.3282 14555TIP3 H1 239 7.456 7.344 0.871 -1.1213 -0.4760 0.1886 14555TIP3 H2 240 7.500 7.380 1.011 0.9067 2.6809 -1.1315 14556TIP3 OH2 241 5.039 6.957 10.031 -0.0230 0.1009 -0.2012 14556TIP3 H1 242 4.971 6.967 9.965 -2.3947 -1.3350 1.8430 14556TIP3 H2 243 5.100 6.893 9.994 -1.0821 -0.3778 -1.1588 14557TIP3 OH2 244 5.682 6.946 9.150 -0.1375 -0.2557 0.0845 14557TIP3 H1 245 5.689 6.896 9.068 -0.8875 0.1857 -0.2555 14557TIP3 H2 246 5.603 6.910 9.192 0.3480 -0.6072 0.7065 14558TIP3 OH2 247 1.010 1.673 10.151 -0.3571 0.0401 0.1940 14558TIP3 H1 248 1.007 1.732 10.227 0.8601 -0.5109 0.7030 14558TIP3 H2 249 1.066 1.601 10.180 0.5892 0.0956 -1.4319 14559TIP3 OH2 250 7.495 10.273 10.222 -0.1856 0.7563 -0.4759 14559TIP3 H1 251 7.586 10.291 10.198 -0.2012 -0.5293 -1.6543 14559TIP3 H2 252 7.492 10.286 10.317 1.5635 -0.4130 -0.1975 14560TIP3 OH2 253 6.352 3.549 0.760 0.2241 -0.1071 -0.5032 14560TIP3 H1 254 6.295 3.558 0.837 0.6438 -1.9591 0.0684 14560TIP3 H2 255 6.341 3.631 0.713 -1.8648 0.1512 0.3132 14561TIP3 OH2 256 9.733 7.592 12.447 -0.0082 -0.6053 0.2681 14561TIP3 H1 257 9.735 7.500 12.420 -0.9774 -0.9359 1.2751 14561TIP3 H2 258 9.729 7.589 12.543 -1.6272 0.4505 0.2586 14562TIP3 OH2 259 0.616 7.198 0.311 0.3834 0.1589 -0.4704 14562TIP3 H1 260 0.659 7.219 0.229 -0.0742 1.2398 -0.4462 14562TIP3 H2 261 0.608 7.281 0.357 1.1667 -0.5052 0.9446 14563TIP3 OH2 262 0.634 8.072 9.412 0.2309 0.0113 -0.2923 14563TIP3 H1 263 0.570 8.009 9.445 2.0732 -2.6675 -1.5195 14563TIP3 H2 264 0.656 8.126 9.489 -3.3143 1.0368 0.1846 14564TIP3 OH2 265 6.214 9.010 0.953 -0.0273 -0.4898 0.8763 14564TIP3 H1 266 6.260 9.085 0.915 -2.6593 2.0225 2.2866 14564TIP3 H2 267 6.133 9.003 0.902 -0.0909 -2.0413 1.1405 14565TIP3 OH2 268 8.006 1.962 10.915 -0.3805 0.0757 0.1226 14565TIP3 H1 269 8.091 1.921 10.930 -0.4262 -0.6770 -1.4262 14565TIP3 H2 270 7.985 2.006 10.997 0.3124 -1.8761 1.4124 14566TIP3 OH2 271 7.024 2.274 12.912 0.0274 0.0350 -0.2213 14566TIP3 H1 272 6.975 2.253 12.992 2.0063 3.0827 2.0304 14566TIP3 H2 273 7.113 2.241 12.929 -0.0575 -1.4713 -2.3140 14567TIP3 OH2 274 5.530 5.030 0.438 0.5026 0.1437 -0.8803 14567TIP3 H1 275 5.535 5.044 0.343 0.5211 -0.8819 -1.0362 14567TIP3 H2 276 5.436 5.021 0.456 0.4491 0.9859 -0.6956 14568TIP3 OH2 277 9.891 8.612 0.219 -0.4590 -0.3429 -0.2432 14568TIP3 H1 278 9.969 8.636 0.270 -0.5683 0.5177 -0.4676 14568TIP3 H2 279 9.926 8.572 0.139 -0.1492 1.7741 -1.2392 14569TIP3 OH2 280 8.430 8.603 12.771 0.1025 0.2605 -0.4921 14569TIP3 H1 281 8.509 8.649 12.799 1.4942 -1.6527 -1.0332 14569TIP3 H2 282 8.416 8.537 12.840 -1.1779 0.7188 -0.2898 14570TIP3 OH2 283 2.689 8.361 9.298 -0.1537 0.0965 -0.1064 14570TIP3 H1 284 2.730 8.365 9.385 -0.0551 2.2497 -0.1898 14570TIP3 H2 285 2.614 8.420 9.305 -2.2385 -2.3379 -0.5215 14571TIP3 OH2 286 8.859 8.909 9.750 -0.0279 0.3669 1.0106 14571TIP3 H1 287 8.782 8.907 9.694 -0.6457 4.6951 1.3708 14571TIP3 H2 288 8.929 8.872 9.696 -1.0296 2.4150 -1.9295 14572TIP3 OH2 289 4.938 7.894 12.143 0.0058 0.3713 0.1270 14572TIP3 H1 290 4.861 7.923 12.191 -0.8850 -1.3286 -0.2064 14572TIP3 H2 291 5.009 7.894 12.208 -0.9012 -0.7062 1.1641 14573TIP3 OH2 292 6.131 10.630 1.307 -0.3994 0.2031 0.4362 14573TIP3 H1 293 6.172 10.548 1.278 -1.0443 0.1624 -0.3858 14573TIP3 H2 294 6.200 10.696 1.298 0.1964 -0.2674 1.3111 14574TIP3 OH2 295 1.391 10.819 0.283 0.2060 -0.2043 -0.0066 14574TIP3 H1 296 1.300 10.789 0.280 0.5867 -1.4579 0.4092 14574TIP3 H2 297 1.443 10.739 0.277 1.2725 0.2385 2.2909 14575TIP3 OH2 298 0.874 10.270 4.278 -0.1543 0.1502 0.8117 14575TIP3 H1 299 0.912 10.354 4.252 2.5431 -1.4852 -1.0262 14575TIP3 H2 300 0.802 10.257 4.217 -0.0605 0.7383 0.5663 14576TIP3 OH2 301 1.708 8.507 9.786 0.1111 0.1117 -0.1762 14576TIP3 H1 302 1.778 8.442 9.798 2.1138 2.0102 -0.9834 14576TIP3 H2 303 1.650 8.467 9.721 2.1165 -0.3461 -1.8113 14577TIP3 OH2 304 3.806 1.988 1.431 0.8341 -0.3957 0.7982 14577TIP3 H1 305 3.740 1.923 1.406 1.3561 -1.3831 1.8722 14577TIP3 H2 306 3.761 2.046 1.491 0.4816 -0.0227 0.1785 14578TIP3 OH2 307 11.016 3.709 9.304 0.3021 -0.4537 0.4597 14578TIP3 H1 308 11.083 3.775 9.287 0.0693 -0.4827 -0.6636 14578TIP3 H2 309 11.061 3.625 9.294 -0.0721 -0.4976 -1.3171 14579TIP3 OH2 310 6.550 8.039 12.195 0.3487 0.2134 0.0095 14579TIP3 H1 311 6.547 8.035 12.099 -0.7699 0.2771 0.0207 14579TIP3 H2 312 6.463 8.009 12.222 0.8066 -0.2182 1.0205 14580TIP3 OH2 313 0.693 10.322 2.968 0.1673 -0.1800 0.4155 14580TIP3 H1 314 0.722 10.293 2.882 -0.7288 0.3819 -0.0908 14580TIP3 H2 315 0.759 10.287 3.029 0.3798 -1.2561 -0.4023 14581TIP3 OH2 316 2.365 0.599 8.999 -0.0007 -0.7347 -0.7355 14581TIP3 H1 317 2.377 0.506 8.980 0.2365 -0.5928 -1.2865 14581TIP3 H2 318 2.395 0.644 8.920 -1.1449 -0.2336 -0.8933 14582TIP3 OH2 319 10.118 5.993 11.651 0.4107 -0.4346 -0.0036 14582TIP3 H1 320 10.211 5.993 11.628 0.2173 -1.0781 -0.8754 14582TIP3 H2 321 10.093 6.085 11.647 1.0128 -0.2503 0.2691 14583TIP3 OH2 322 9.501 3.613 2.495 -0.2642 0.0343 0.1111 14583TIP3 H1 323 9.416 3.569 2.487 -0.7434 0.6968 1.3687 14583TIP3 H2 324 9.547 3.564 2.564 0.7591 -0.8608 -1.1386 14584TIP3 OH2 325 3.109 0.235 8.758 -0.2577 -0.2459 0.2936 14584TIP3 H1 326 3.140 0.290 8.686 -0.7120 0.1206 0.3755 14584TIP3 H2 327 3.071 0.158 8.714 0.4192 -0.5248 0.1820 14585TIP3 OH2 328 3.283 1.227 13.190 -0.2515 -0.1421 0.1406 14585TIP3 H1 329 3.233 1.236 13.271 0.7952 2.5837 0.5999 14585TIP3 H2 330 3.227 1.264 13.122 0.5336 1.6794 0.4316 14586TIP3 OH2 331 3.831 9.906 11.541 -0.2585 0.2973 -0.0103 14586TIP3 H1 332 3.907 9.913 11.483 0.1862 1.9257 0.7088 14586TIP3 H2 333 3.810 9.997 11.564 -2.4366 -0.1114 -0.1784 14587TIP3 OH2 334 11.320 7.601 2.368 0.0948 0.6222 0.2447 14587TIP3 H1 335 11.347 7.679 2.417 0.0616 0.6464 0.2250 14587TIP3 H2 336 11.238 7.628 2.324 0.8758 1.0905 -0.9976 14588TIP3 OH2 337 5.989 4.641 0.305 0.1139 -0.0490 0.3793 14588TIP3 H1 338 6.022 4.572 0.362 -0.0411 -0.9674 -0.6080 14588TIP3 H2 339 6.066 4.690 0.278 0.4564 -0.9712 -0.3531 14589TIP3 OH2 340 6.236 11.486 5.093 0.0371 0.2216 0.1906 14589TIP3 H1 341 6.226 11.392 5.081 -2.3444 0.6478 -1.9306 14589TIP3 H2 342 6.295 11.514 5.023 -0.4981 0.4853 -0.1660 14590TIP3 OH2 343 6.107 9.077 12.829 0.4661 -0.3913 0.1171 14590TIP3 H1 344 6.182 9.098 12.774 -0.5095 -1.0213 -1.5148 14590TIP3 H2 345 6.034 9.067 12.768 -0.6984 -0.9742 1.5397 14591TIP3 OH2 346 6.812 10.663 9.974 0.1731 -0.1184 -0.0888 14591TIP3 H1 347 6.906 10.645 9.972 0.1798 -0.0541 -0.4553 14591TIP3 H2 348 6.797 10.721 9.900 0.0448 0.8796 0.7052 14592TIP3 OH2 349 7.586 11.109 1.766 -0.0463 -0.2091 -0.2517 14592TIP3 H1 350 7.643 11.089 1.841 1.7174 -2.0774 -1.9775 14592TIP3 H2 351 7.625 11.061 1.693 -2.4390 0.5077 -2.1105 14593TIP3 OH2 352 6.622 0.110 8.639 -0.2865 -0.3535 0.4431 14593TIP3 H1 353 6.705 0.069 8.616 0.8683 1.3124 1.3736 14593TIP3 H2 354 6.609 0.178 8.573 -0.4745 -0.0511 0.7870 14594TIP3 OH2 355 8.495 10.894 3.804 0.3068 -0.0135 0.5922 14594TIP3 H1 356 8.567 10.831 3.797 0.9321 0.8518 -1.4730 14594TIP3 H2 357 8.439 10.876 3.729 -1.4199 -0.3198 1.8769 14595TIP3 OH2 358 0.179 2.312 2.039 -0.1977 -0.3247 1.1949 14595TIP3 H1 359 0.110 2.293 2.102 0.0683 -1.2252 1.2281 14595TIP3 H2 360 0.183 2.235 1.982 1.1660 -0.5656 1.5624 14596TIP3 OH2 361 11.552 6.784 11.218 0.4566 0.8374 0.0249 14596TIP3 H1 362 11.609 6.857 11.193 -0.5685 1.9466 0.8028 14596TIP3 H2 363 11.540 6.796 11.313 -1.3807 0.8699 -0.1931 14597TIP3 OH2 364 4.262 11.268 1.998 -0.0743 0.5847 -0.2643 14597TIP3 H1 365 4.236 11.194 1.943 0.0304 1.0559 -0.9513 14597TIP3 H2 366 4.346 11.242 2.035 0.3342 0.6841 -1.1146 14598TIP3 OH2 367 4.970 6.494 8.474 -0.7591 -0.4586 -0.0775 14598TIP3 H1 368 4.965 6.399 8.486 -0.6358 -0.7428 -2.0087 14598TIP3 H2 369 5.039 6.506 8.409 1.8187 1.2272 2.6508 14599TIP3 OH2 370 8.594 8.693 1.344 -0.2354 0.2296 0.3093 14599TIP3 H1 371 8.569 8.781 1.371 -0.5719 0.1758 0.1868 14599TIP3 H2 372 8.575 8.638 1.420 -1.5893 0.0094 -0.1470 14600TIP3 OH2 373 4.201 3.885 9.999 -0.4496 -0.0181 -0.1495 14600TIP3 H1 374 4.162 3.850 9.918 0.5140 1.8671 -1.5114 14600TIP3 H2 375 4.290 3.908 9.973 0.1595 -0.1642 1.7229 14601TIP3 OH2 376 4.555 5.575 9.033 -0.1610 -0.0658 -0.6545 14601TIP3 H1 377 4.463 5.547 9.031 -1.1913 2.9623 -1.3974 14601TIP3 H2 378 4.578 5.589 8.942 -0.1206 2.3099 -0.3611 14602TIP3 OH2 379 5.903 9.066 9.582 0.7434 -0.0297 0.5225 14602TIP3 H1 380 5.984 9.114 9.569 -0.1908 1.1705 -1.3337 14602TIP3 H2 381 5.861 9.109 9.656 0.1612 1.7814 -0.7910 14603TIP3 OH2 382 1.563 9.650 3.977 0.2967 0.1137 0.2939 14603TIP3 H1 383 1.496 9.705 3.937 0.1478 0.6993 1.3101 14603TIP3 H2 384 1.546 9.563 3.943 -0.0654 0.5167 -0.5943 14604TIP3 OH2 385 11.269 0.577 9.296 0.0401 -0.6028 -0.0509 14604TIP3 H1 386 11.210 0.580 9.221 0.9528 0.2312 -0.7635 14604TIP3 H2 387 11.212 0.574 9.372 -0.9041 -0.8801 -0.7550 14605TIP3 OH2 388 5.245 11.449 0.577 -0.3789 -0.7211 0.4985 14605TIP3 H1 389 5.285 11.412 0.498 -0.8024 -0.9322 0.3782 14605TIP3 H2 390 5.210 11.533 0.548 -0.2921 -0.6755 0.5282 14606TIP3 OH2 391 9.217 11.534 11.339 0.3622 -0.0784 0.0381 14606TIP3 H1 392 9.209 11.509 11.431 -1.1869 -1.1643 -0.3596 14606TIP3 H2 393 9.135 11.578 11.318 0.5808 -0.0984 -0.9181 14607TIP3 OH2 394 10.284 8.354 1.863 -0.1201 0.2975 -0.5951 14607TIP3 H1 395 10.240 8.397 1.790 -0.6330 -0.4702 -0.7529 14607TIP3 H2 396 10.227 8.371 1.938 0.0785 0.5542 -0.5048 14608TIP3 OH2 397 5.305 5.917 4.078 -0.0234 -0.6396 -0.2538 14608TIP3 H1 398 5.295 5.873 3.993 -1.1799 0.1671 -0.5485 14608TIP3 H2 399 5.331 5.846 4.138 0.2261 -1.3264 -1.1463 14609TIP3 OH2 400 8.667 9.689 1.130 -0.1757 0.0168 -0.1767 14609TIP3 H1 401 8.724 9.641 1.070 0.9279 0.3150 0.6063 14609TIP3 H2 402 8.582 9.647 1.121 0.1738 -0.4752 -1.3312 14610TIP3 OH2 403 5.744 10.935 0.694 0.0751 -0.3308 0.7415 14610TIP3 H1 404 5.789 10.874 0.635 -0.1919 0.9450 -0.8660 14610TIP3 H2 405 5.762 10.902 0.782 1.8204 -1.4164 0.0229 14611TIP3 OH2 406 8.696 7.936 12.993 0.0046 -0.6446 -0.4201 14611TIP3 H1 407 8.600 7.944 12.996 0.0961 0.1116 0.9732 14611TIP3 H2 408 8.722 7.931 13.084 1.2909 -1.1998 -0.7991 14612TIP3 OH2 409 4.365 11.299 13.117 -0.0427 0.0374 0.1432 14612TIP3 H1 410 4.403 11.212 13.105 -1.3844 -0.6418 0.5675 14612TIP3 H2 411 4.305 11.289 13.191 -3.3707 0.2046 -2.2868 14613TIP3 OH2 412 0.966 0.072 13.045 -0.5923 0.3638 0.2715 14613TIP3 H1 413 0.936 0.036 12.962 0.3290 -0.7011 0.3710 14613TIP3 H2 414 0.890 0.066 13.103 -1.0847 0.6234 -0.3423 14614TIP3 OH2 415 5.794 11.228 2.687 -0.0703 -0.2180 0.7397 14614TIP3 H1 416 5.785 11.238 2.781 -0.4389 0.7207 0.6196 14614TIP3 H2 417 5.804 11.318 2.654 2.5043 -0.6392 0.1116 14615TIP3 OH2 418 10.656 4.366 1.482 -0.1202 0.6307 0.2726 14615TIP3 H1 419 10.704 4.423 1.541 -1.7595 2.0865 0.2788 14615TIP3 H2 420 10.639 4.420 1.405 -1.6600 0.1649 0.2493 14616TIP3 OH2 421 4.131 0.467 10.633 -0.3943 -0.2442 -0.1563 14616TIP3 H1 422 4.061 0.405 10.653 -0.6987 0.1088 -0.1147 14616TIP3 H2 423 4.160 0.444 10.545 0.7407 -1.6168 0.5360 14617TIP3 OH2 424 10.877 9.503 10.951 -0.5570 -0.5135 -0.1349 14617TIP3 H1 425 10.852 9.510 11.044 -0.6670 0.8238 -0.2352 14617TIP3 H2 426 10.795 9.483 10.906 -0.7260 -0.0367 -0.0488 14618TIP3 OH2 427 3.388 3.092 1.090 0.5032 0.1969 0.0584 14618TIP3 H1 428 3.346 3.010 1.117 -0.0941 0.5632 0.2794 14618TIP3 H2 429 3.350 3.110 1.004 -2.2756 2.1253 1.5074 14619TIP3 OH2 430 3.828 4.009 12.663 0.1072 -0.3067 -0.1310 14619TIP3 H1 431 3.766 4.016 12.736 1.1397 -0.0007 0.7569 14619TIP3 H2 432 3.886 4.084 12.675 0.3654 -0.3245 -1.2141 14620TIP3 OH2 433 9.495 7.318 11.319 -0.2169 -0.0545 0.2821 14620TIP3 H1 434 9.490 7.255 11.246 -0.2240 0.2772 -0.0048 14620TIP3 H2 435 9.409 7.314 11.360 -0.6300 0.6687 -0.4918 14621TIP3 OH2 436 0.934 5.399 10.493 -0.2068 -0.1179 0.0397 14621TIP3 H1 437 0.963 5.472 10.438 0.9717 -0.1132 0.6480 14621TIP3 H2 438 1.013 5.348 10.509 -1.0418 -1.6408 -0.5145 14622TIP3 OH2 439 3.813 4.645 10.938 -0.2446 0.0251 0.1512 14622TIP3 H1 440 3.875 4.701 10.985 -0.2629 -0.6309 0.9744 14622TIP3 H2 441 3.824 4.558 10.977 -3.1635 0.2838 1.8656 14623TIP3 OH2 442 0.117 7.622 1.274 0.2642 0.3946 0.4024 14623TIP3 H1 443 0.092 7.688 1.338 -2.4660 0.0486 -0.1973 14623TIP3 H2 444 0.189 7.575 1.315 -0.4168 1.1353 2.5762 14624TIP3 OH2 445 10.923 11.464 10.994 -0.7548 -0.2205 0.1585 14624TIP3 H1 446 11.016 11.471 11.017 -0.9237 0.2383 0.7563 14624TIP3 H2 447 10.915 11.508 10.909 -0.2391 -1.2587 -0.4370 14625TIP3 OH2 448 0.498 8.085 2.577 0.5234 -0.0041 -0.2623 14625TIP3 H1 449 0.564 8.095 2.645 -0.3550 -0.4207 0.6791 14625TIP3 H2 450 0.539 8.031 2.511 0.2640 -2.5917 1.5536 14626TIP3 OH2 451 10.915 3.310 1.445 0.2655 0.8984 -0.3704 14626TIP3 H1 452 10.895 3.262 1.526 0.5614 1.6840 0.1851 14626TIP3 H2 453 10.859 3.270 1.379 1.6792 -1.3538 -0.3325 14627TIP3 OH2 454 11.165 8.252 12.059 0.0464 -0.0718 0.0289 14627TIP3 H1 455 11.163 8.253 12.155 2.3987 2.6576 0.2111 14627TIP3 H2 456 11.247 8.206 12.038 0.7772 1.3989 -0.4923 14628TIP3 OH2 457 0.369 5.159 10.621 0.0765 0.3748 0.5406 14628TIP3 H1 458 0.363 5.092 10.553 2.6067 -0.2462 0.8398 14628TIP3 H2 459 0.396 5.112 10.700 -0.5696 1.4092 1.4130 14629TIP3 OH2 460 7.979 7.652 10.102 0.6273 -0.3543 0.9298 14629TIP3 H1 461 8.028 7.707 10.042 2.7970 -3.6076 -0.5563 14629TIP3 H2 462 7.895 7.636 10.059 1.1023 -0.4640 0.0400 14630TIP3 OH2 463 0.087 5.268 13.260 0.5488 0.2779 0.7043 14630TIP3 H1 464 -0.004 5.242 13.245 0.5399 1.2321 -1.2110 14630TIP3 H2 465 0.129 5.256 13.175 1.8805 1.1798 1.2081 14631TIP3 OH2 466 4.660 4.350 4.295 0.0031 -0.3508 0.3578 14631TIP3 H1 467 4.750 4.334 4.324 0.6819 -0.7460 -1.7349 14631TIP3 H2 468 4.606 4.330 4.370 1.7039 0.6778 1.9484 14632TIP3 OH2 469 3.362 7.079 9.355 0.2032 0.5701 -0.0015 14632TIP3 H1 470 3.457 7.073 9.362 0.5292 1.3723 -2.7318 14632TIP3 H2 471 3.347 7.142 9.284 -2.4158 2.1145 1.7253 14633TIP3 OH2 472 5.646 8.533 3.526 -0.0718 -0.5802 -0.2160 14633TIP3 H1 473 5.618 8.556 3.614 0.4027 -0.0218 -0.2079 14633TIP3 H2 474 5.614 8.604 3.470 2.6830 1.0183 0.0196 14634TIP3 OH2 475 9.877 2.267 12.316 0.3883 -0.4256 0.0631 14634TIP3 H1 476 9.794 2.286 12.361 0.6244 0.0139 0.3296 14634TIP3 H2 477 9.884 2.172 12.316 -0.7347 -0.5232 -1.1000 14635TIP3 OH2 478 1.534 9.355 9.322 -0.3317 -0.4387 -0.1409 14635TIP3 H1 479 1.505 9.278 9.274 -1.7616 -1.0284 1.5456 14635TIP3 H2 480 1.479 9.356 9.400 2.0886 0.2541 1.6740 14636TIP3 OH2 481 11.099 5.274 0.624 0.6754 -0.1194 -0.1871 14636TIP3 H1 482 11.186 5.295 0.591 1.0900 -0.5315 0.6301 14636TIP3 H2 483 11.114 5.233 0.709 -0.3193 -0.1208 0.0033 14637TIP3 OH2 484 9.997 0.800 10.022 0.7119 0.0374 -0.0893 14637TIP3 H1 485 10.017 0.872 9.962 -2.1244 0.9972 -0.0607 14637TIP3 H2 486 9.931 0.748 9.977 2.0517 -2.0917 0.2794 14638TIP3 OH2 487 10.143 7.758 9.391 0.1155 -0.2027 -0.1222 14638TIP3 H1 488 10.216 7.739 9.332 -0.5090 1.9718 -1.7302 14638TIP3 H2 489 10.184 7.788 9.471 1.0039 0.4333 -0.8020 14639TIP3 OH2 490 6.749 6.682 11.548 -0.0390 -0.1484 0.4406 14639TIP3 H1 491 6.771 6.588 11.553 -2.2576 -0.6869 1.2207 14639TIP3 H2 492 6.712 6.693 11.461 0.6191 0.1082 0.1908 14640TIP3 OH2 493 6.071 7.123 2.165 -0.4718 0.5177 -0.2443 14640TIP3 H1 494 6.007 7.062 2.202 0.8849 0.0933 1.5702 14640TIP3 H2 495 6.034 7.210 2.184 -0.7364 0.2791 0.3896 14641TIP3 OH2 496 8.108 4.731 1.477 -0.0941 -0.2192 0.4757 14641TIP3 H1 497 8.124 4.788 1.402 -0.3297 -0.4599 0.2424 14641TIP3 H2 498 8.077 4.649 1.439 1.5585 -1.0069 0.7035 14642TIP3 OH2 499 9.156 0.853 2.096 0.3298 -0.2897 0.1154 14642TIP3 H1 500 9.204 0.859 2.178 -2.1429 0.1858 1.6316 14642TIP3 H2 501 9.112 0.938 2.088 -0.4403 -0.7790 -1.0709 14643TIP3 OH2 502 8.772 0.468 9.690 -0.9136 0.7853 -0.5224 14643TIP3 H1 503 8.712 0.541 9.707 1.2102 2.0824 2.1139 14643TIP3 H2 504 8.857 0.510 9.678 -0.2563 -1.0499 -3.2562 14644TIP3 OH2 505 4.676 7.962 11.691 0.1156 -0.0669 0.0231 14644TIP3 H1 506 4.718 7.910 11.622 -0.9632 -0.1103 -0.6170 14644TIP3 H2 507 4.607 8.011 11.645 0.2881 0.9706 0.8332 14645TIP3 OH2 508 3.077 9.190 9.259 -0.1122 -0.0626 0.1594 14645TIP3 H1 509 3.092 9.168 9.351 -0.0696 1.2134 0.4824 14645TIP3 H2 510 2.983 9.207 9.253 -0.5565 -2.4281 -0.5869 14646TIP3 OH2 511 10.951 5.661 9.078 0.2591 0.1558 0.5702 14646TIP3 H1 512 10.986 5.749 9.069 2.1196 -0.4748 1.1953 14646TIP3 H2 513 10.937 5.649 9.172 2.5195 -1.0430 0.8371 14647TIP3 OH2 514 10.941 10.011 0.180 0.0307 0.1193 0.2537 14647TIP3 H1 515 11.027 10.034 0.214 0.0459 0.3465 0.0618 14647TIP3 H2 516 10.899 9.964 0.252 0.9807 -1.5983 -0.2660 14648TIP3 OH2 517 7.629 2.723 0.483 0.1424 -0.2735 -0.0945 14648TIP3 H1 518 7.588 2.644 0.447 -0.0203 0.9244 -2.8111 14648TIP3 H2 519 7.716 2.725 0.444 0.3351 0.6048 0.3530 14649TIP3 OH2 520 5.287 9.380 3.770 -0.2510 0.8136 -0.3495 14649TIP3 H1 521 5.217 9.324 3.803 -0.8793 1.8883 0.1825 14649TIP3 H2 522 5.366 9.325 3.774 -1.0850 -0.5125 -1.2495 14650TIP3 OH2 523 9.244 7.232 9.650 0.0656 0.0665 0.1576 14650TIP3 H1 524 9.325 7.235 9.700 -0.7496 -0.5668 1.5898 14650TIP3 H2 525 9.230 7.139 9.632 -0.5633 0.1226 0.3286 14651TIP3 OH2 526 2.193 6.039 9.603 -0.4564 -0.4859 0.0133 14651TIP3 H1 527 2.212 6.025 9.511 1.0252 -0.8222 0.3372 14651TIP3 H2 528 2.269 6.089 9.636 -1.2093 0.0920 0.9300 14652TIP3 OH2 529 0.175 9.753 12.322 -0.1367 0.4680 0.7884 14652TIP3 H1 530 0.081 9.738 12.315 0.2043 -1.2728 -1.1656 14652TIP3 H2 531 0.192 9.826 12.262 0.0196 -0.8511 -0.8581 14653TIP3 OH2 532 9.385 5.933 11.631 0.0070 0.2458 -0.3334 14653TIP3 H1 533 9.395 6.003 11.567 -0.9493 0.1408 -0.6165 14653TIP3 H2 534 9.388 5.978 11.716 1.2241 0.3899 -0.4376 14654TIP3 OH2 535 1.170 1.994 9.656 0.9833 -0.1472 -0.1280 14654TIP3 H1 536 1.113 1.962 9.586 -0.0105 -0.2783 0.7147 14654TIP3 H2 537 1.207 1.914 9.694 1.8696 -0.0561 -0.7667 14655TIP3 OH2 538 3.476 5.609 0.666 -0.5309 0.6440 0.7011 14655TIP3 H1 539 3.446 5.622 0.576 0.9655 -1.5984 -0.2152 14655TIP3 H2 540 3.535 5.683 0.682 -0.4230 0.8118 -0.3700 14656TIP3 OH2 541 6.835 9.360 10.095 -0.2655 0.8686 -0.4785 14656TIP3 H1 542 6.779 9.432 10.068 -0.0899 0.6910 -1.3406 14656TIP3 H2 543 6.854 9.378 10.187 2.0565 3.4757 -1.3364 14657TIP3 OH2 544 3.690 1.949 12.514 0.3001 0.2506 0.0525 14657TIP3 H1 545 3.640 1.985 12.587 0.3364 -0.1132 0.2556 14657TIP3 H2 546 3.658 1.998 12.438 1.5166 1.8835 0.5358 14658TIP3 OH2 547 11.420 7.185 9.063 -0.4546 -0.4367 0.2709 14658TIP3 H1 548 11.389 7.158 8.977 1.8680 1.0403 -1.1398 14658TIP3 H2 549 11.396 7.277 9.069 1.1949 0.0352 0.2386 14659TIP3 OH2 550 10.365 0.390 12.358 -0.4071 -0.0178 -0.2141 14659TIP3 H1 551 10.350 0.334 12.282 -0.9515 -0.5437 0.2742 14659TIP3 H2 552 10.353 0.479 12.325 1.4244 -0.0908 -1.2324 14660TIP3 OH2 553 9.067 6.467 10.836 -0.7067 0.3892 0.1406 14660TIP3 H1 554 8.979 6.451 10.802 0.0673 -1.2241 -1.2291 14660TIP3 H2 555 9.080 6.400 10.904 0.0404 -0.4838 -0.8282 14661TIP3 OH2 556 6.600 1.706 11.030 -0.2776 -0.0288 0.6453 14661TIP3 H1 557 6.609 1.789 10.984 -1.0034 -0.4549 -0.2951 14661TIP3 H2 558 6.681 1.698 11.080 0.9153 0.1090 -1.1520 14662TIP3 OH2 559 2.156 2.110 4.447 -0.0095 0.5289 0.2904 14662TIP3 H1 560 2.187 2.027 4.482 -1.0174 -0.7375 -1.6396 14662TIP3 H2 561 2.091 2.140 4.511 -0.6191 -0.8712 0.3696 14663TIP3 OH2 562 9.696 9.738 13.061 -0.0550 -0.0213 -0.7817 14663TIP3 H1 563 9.668 9.818 13.015 -0.8384 2.2156 3.0788 14663TIP3 H2 564 9.615 9.704 13.099 0.9517 1.3144 3.0438 14664TIP3 OH2 565 6.889 9.204 3.412 0.5553 0.0920 0.2078 14664TIP3 H1 566 6.849 9.209 3.326 2.4860 0.5777 -0.7326 14664TIP3 H2 567 6.817 9.183 3.471 -0.5869 -1.8459 -1.7063 14665TIP3 OH2 568 10.516 2.162 11.947 -0.6417 0.4482 0.2728 14665TIP3 H1 569 10.496 2.254 11.928 -2.5348 0.3627 1.5908 14665TIP3 H2 570 10.611 2.157 11.946 -0.5258 2.1856 -0.8661 14666TIP3 OH2 571 7.896 4.606 12.353 0.7378 -0.1183 -0.0297 14666TIP3 H1 572 7.960 4.537 12.372 0.7770 -0.7436 -2.1047 14666TIP3 H2 573 7.950 4.683 12.334 0.7364 0.1834 1.1227 14667TIP3 OH2 574 10.677 0.314 12.213 0.5169 0.0863 -0.3120 14667TIP3 H1 575 10.639 0.358 12.289 1.5304 -0.8906 0.7977 14667TIP3 H2 576 10.770 0.336 12.217 0.5748 0.0796 -1.3345 14668TIP3 OH2 577 8.162 11.080 10.352 -0.4475 -0.1392 -0.2897 14668TIP3 H1 578 8.215 11.070 10.431 2.1449 1.5368 -1.6450 14668TIP3 H2 579 8.192 11.009 10.294 0.0256 0.5335 -0.8913 14669TIP3 OH2 580 11.395 7.775 0.248 -0.1415 0.4538 -0.2396 14669TIP3 H1 581 11.373 7.687 0.278 0.3106 1.1695 2.4957 14669TIP3 H2 582 11.456 7.762 0.176 -0.8294 -1.4439 -0.5453 14670TIP3 OH2 583 4.493 6.547 3.865 0.2347 -0.3857 0.1010 14670TIP3 H1 584 4.508 6.553 3.770 -1.5725 3.1239 -0.1302 14670TIP3 H2 585 4.476 6.637 3.892 1.4580 -1.1443 3.9851 14671TIP3 OH2 586 5.924 0.522 13.347 0.0004 0.4330 -0.0180 14671TIP3 H1 587 5.840 0.558 13.321 0.0703 0.3487 -0.3792 14671TIP3 H2 588 5.979 0.532 13.269 0.1753 0.0327 0.0517 14672TIP3 OH2 589 8.009 9.196 11.346 0.2837 0.2333 -0.0550 14672TIP3 H1 590 8.050 9.136 11.408 -0.4499 -1.3417 -1.0274 14672TIP3 H2 591 8.079 9.219 11.285 0.5120 0.1938 0.1916 14673TIP3 OH2 592 7.472 7.205 12.644 0.1295 0.1657 -0.1547 14673TIP3 H1 593 7.430 7.204 12.730 -1.9594 -2.2351 -1.0831 14673TIP3 H2 594 7.555 7.158 12.657 -0.0975 -0.0399 0.5823 14674TIP3 OH2 595 6.536 6.485 10.315 -0.3610 -0.0441 -0.0719 14674TIP3 H1 596 6.484 6.475 10.395 -1.5041 1.5402 -0.5722 14674TIP3 H2 597 6.627 6.478 10.345 -0.7955 -1.6703 0.9981 14675TIP3 OH2 598 7.478 10.021 0.453 0.3248 -0.2330 -0.5662 14675TIP3 H1 599 7.472 10.036 0.358 -0.1284 1.0181 -0.3473 14675TIP3 H2 600 7.540 10.087 0.484 0.8303 -0.9374 -0.0448 14676TIP3 OH2 601 4.481 8.674 0.333 0.3440 0.4755 0.2090 14676TIP3 H1 602 4.546 8.739 0.358 0.4269 0.8549 -0.9251 14676TIP3 H2 603 4.530 8.612 0.279 0.1202 -0.1721 0.7349 14677TIP3 OH2 604 9.805 8.627 9.988 -1.0919 -0.2743 -0.4926 14677TIP3 H1 605 9.829 8.649 10.078 0.0874 -0.7132 -0.6896 14677TIP3 H2 606 9.888 8.610 9.944 -1.7135 -1.0104 -1.4228 14678TIP3 OH2 607 11.327 5.154 11.376 0.5190 -0.3736 0.1177 14678TIP3 H1 608 11.302 5.225 11.435 -0.6011 -1.0310 0.4700 14678TIP3 H2 609 11.341 5.079 11.433 3.1627 -0.1370 -0.0895 14679TIP3 OH2 610 7.744 11.226 3.464 0.1488 0.0959 -0.1354 14679TIP3 H1 611 7.656 11.265 3.466 0.2561 0.4570 -1.4188 14679TIP3 H2 612 7.791 11.279 3.399 1.3236 -0.0831 0.5527 14680TIP3 OH2 613 4.611 9.140 10.163 0.1084 0.0962 0.4196 14680TIP3 H1 614 4.637 9.128 10.071 0.1870 0.4995 0.3838 14680TIP3 H2 615 4.522 9.106 10.167 0.3535 -0.5552 0.3518 14681TIP3 OH2 616 1.303 6.658 9.347 0.0500 -0.1943 -0.0240 14681TIP3 H1 617 1.358 6.677 9.423 1.0291 -2.8913 0.0377 14681TIP3 H2 618 1.216 6.641 9.384 0.2454 -0.3287 0.3874 14682TIP3 OH2 619 10.396 9.462 9.924 -0.0810 -0.1506 -0.1661 14682TIP3 H1 620 10.421 9.554 9.917 1.4211 -0.5524 -0.2695 14682TIP3 H2 621 10.359 9.454 10.012 1.3744 0.1934 0.5057 14683TIP3 OH2 622 7.717 9.206 1.891 -0.0425 -0.3604 0.0143 14683TIP3 H1 623 7.793 9.157 1.858 1.3315 0.3376 1.9889 14683TIP3 H2 624 7.690 9.259 1.816 0.0808 -2.1091 -1.3632 14684TIP3 OH2 625 8.113 0.844 9.109 0.3917 -0.7937 0.6306 14684TIP3 H1 626 8.154 0.760 9.090 1.2080 -0.2985 0.1249 14684TIP3 H2 627 8.105 0.887 9.024 0.3353 -0.2085 0.9260 14685TIP3 OH2 628 8.828 10.263 9.403 0.4282 0.8817 0.1668 14685TIP3 H1 629 8.872 10.266 9.318 2.6076 1.4949 1.2410 14685TIP3 H2 630 8.822 10.354 9.430 -1.0132 0.7593 0.3477 14686TIP3 OH2 631 0.345 4.232 1.576 0.4968 -0.3938 -0.1983 14686TIP3 H1 632 0.332 4.326 1.591 -4.4644 -1.0800 1.8581 14686TIP3 H2 633 0.298 4.214 1.495 1.0513 -1.1782 -0.3515 14687TIP3 OH2 634 3.175 6.354 8.703 0.1151 -0.2351 -0.2241 14687TIP3 H1 635 3.204 6.354 8.794 1.6122 -0.1967 -0.6839 14687TIP3 H2 636 3.089 6.311 8.705 0.5328 -1.0485 1.0715 14688TIP3 OH2 637 5.924 1.245 10.214 0.4021 0.5593 0.5513 14688TIP3 H1 638 5.996 1.306 10.196 -1.4016 2.5086 -0.4800 14688TIP3 H2 639 5.875 1.242 10.132 1.9636 -4.6746 -0.5183 14689TIP3 OH2 640 8.301 11.340 0.338 0.4736 0.2222 -0.4868 14689TIP3 H1 641 8.300 11.312 0.430 -0.1989 2.7751 0.3723 14689TIP3 H2 642 8.217 11.310 0.303 0.8646 -1.0381 -0.3976 14690TIP3 OH2 643 0.271 11.498 0.759 0.1770 0.3537 0.4853 14690TIP3 H1 644 0.278 11.410 0.722 1.1226 0.7729 -0.4073 14690TIP3 H2 645 0.195 11.494 0.817 -0.2306 -0.8480 -0.0937 14691TIP3 OH2 646 4.576 10.768 9.312 -0.4538 0.1248 -0.2994 14691TIP3 H1 647 4.654 10.718 9.338 0.0292 1.0978 0.2006 14691TIP3 H2 648 4.521 10.705 9.265 -0.6095 -1.2964 1.6654 14692TIP3 OH2 649 1.541 9.585 13.214 -0.0625 0.0763 -0.3667 14692TIP3 H1 650 1.608 9.519 13.236 -0.9467 -0.2231 1.6512 14692TIP3 H2 651 1.575 9.666 13.251 -0.7882 -0.0827 0.6885 14693TIP3 OH2 652 2.445 4.530 2.143 1.1434 0.1547 0.2425 14693TIP3 H1 653 2.387 4.487 2.080 0.6781 0.4986 0.4227 14693TIP3 H2 654 2.532 4.522 2.106 0.7249 1.6474 -1.2129 14694TIP3 OH2 655 7.611 1.510 10.353 -0.0727 0.1016 -0.0431 14694TIP3 H1 656 7.660 1.514 10.435 -1.0915 0.0351 0.5893 14694TIP3 H2 657 7.519 1.508 10.380 -0.5458 2.1971 -1.2270 14695TIP3 OH2 658 10.854 3.971 13.238 0.0461 0.9427 0.1014 14695TIP3 H1 659 10.799 3.917 13.295 -0.6146 2.0746 0.5602 14695TIP3 H2 660 10.833 3.942 13.150 -0.8660 0.9695 0.3042 14696TIP3 OH2 661 5.788 11.003 11.841 0.2980 0.0957 -0.0083 14696TIP3 H1 662 5.743 11.082 11.871 2.3857 2.1891 -1.8811 14696TIP3 H2 663 5.740 10.976 11.763 0.4747 0.5169 -0.2714 14697TIP3 OH2 664 8.401 9.224 9.635 -0.2653 0.3276 0.1176 14697TIP3 H1 665 8.395 9.294 9.699 -0.9226 -0.7630 1.3071 14697TIP3 H2 666 8.430 9.148 9.686 0.0943 -0.3442 -1.0624 14698TIP3 OH2 667 8.709 3.735 9.893 -0.7889 0.1073 0.2129 14698TIP3 H1 668 8.749 3.819 9.869 -1.4287 0.8994 1.8347 14698TIP3 H2 669 8.728 3.678 9.818 0.2201 1.4956 -0.6384 14699TIP3 OH2 670 9.353 10.811 3.421 -0.4780 -0.0447 0.5937 14699TIP3 H1 671 9.335 10.838 3.331 1.5833 -0.9574 -0.1568 14699TIP3 H2 672 9.396 10.886 3.461 -1.0063 0.2093 0.6915 14700TIP3 OH2 673 5.510 5.558 3.210 0.0947 0.0297 0.3276 14700TIP3 H1 674 5.454 5.619 3.257 1.4169 1.1130 0.5706 14700TIP3 H2 675 5.484 5.472 3.242 -1.2457 0.5190 0.6036 14701TIP3 OH2 676 9.715 6.455 11.113 -0.0321 -0.6646 0.1678 14701TIP3 H1 677 9.629 6.492 11.093 -0.9478 -2.7510 -0.0397 14701TIP3 H2 678 9.725 6.469 11.207 1.2279 3.0542 -0.3555 14702TIP3 OH2 679 7.509 6.530 8.410 -0.1236 -0.2526 0.2802 14702TIP3 H1 680 7.568 6.505 8.339 -0.8559 1.8031 -1.1399 14702TIP3 H2 681 7.421 6.513 8.376 -0.4957 0.9130 0.5911 14703TIP3 OH2 682 5.572 0.792 8.331 -0.8956 0.1056 0.6141 14703TIP3 H1 683 5.624 0.712 8.324 0.3802 0.8532 1.1321 14703TIP3 H2 684 5.494 0.775 8.279 0.0490 -0.9137 -0.5244 14704TIP3 OH2 685 6.431 0.434 4.562 0.0644 0.5233 0.5545 14704TIP3 H1 686 6.454 0.478 4.644 -0.1673 -0.0086 0.9102 14704TIP3 H2 687 6.497 0.464 4.499 0.7881 0.2378 1.1582 14705TIP3 OH2 688 1.844 6.433 3.968 0.0822 0.1335 -0.4103 14705TIP3 H1 689 1.795 6.403 4.045 -0.0637 0.7355 -0.2609 14705TIP3 H2 690 1.827 6.527 3.965 -0.3244 0.0399 -1.4657 14706TIP3 OH2 691 7.490 11.570 8.407 -0.3798 0.3088 -0.1529 14706TIP3 H1 692 7.428 11.550 8.338 -0.8501 -1.4503 0.7182 14706TIP3 H2 693 7.576 11.548 8.370 -0.6589 -0.9390 -0.0840 14707TIP3 OH2 694 0.167 7.308 0.281 -0.1861 -0.1442 -0.0757 14707TIP3 H1 695 0.117 7.252 0.340 -0.3216 2.2092 2.1910 14707TIP3 H2 696 0.111 7.383 0.264 1.0669 0.6938 -0.7135 14708TIP3 OH2 697 8.860 11.543 3.687 0.0025 -0.5555 0.1109 14708TIP3 H1 698 8.784 11.581 3.730 0.6970 2.9420 -1.4252 14708TIP3 H2 699 8.823 11.480 3.625 -1.4694 -0.4853 0.8748 14709TIP3 OH2 700 7.860 9.840 12.051 0.1515 0.1395 0.6222 14709TIP3 H1 701 7.908 9.921 12.069 0.8751 0.0534 -0.7416 14709TIP3 H2 702 7.768 9.866 12.051 0.4231 1.3535 -1.3754 14710TIP3 OH2 703 6.942 8.605 3.767 -0.1838 -0.2077 -0.4357 14710TIP3 H1 704 6.949 8.579 3.676 -0.2241 0.1799 -0.5506 14710TIP3 H2 705 6.974 8.529 3.816 -1.8869 -1.1320 -0.6841 14711TIP3 OH2 706 11.158 5.851 9.695 0.9794 0.0403 0.3348 14711TIP3 H1 707 11.220 5.903 9.644 0.5834 0.7451 0.5513 14711TIP3 H2 708 11.202 5.836 9.779 1.2747 -0.3646 0.1099 14712TIP3 OH2 709 8.208 9.956 8.870 -0.3711 0.4498 0.5561 14712TIP3 H1 710 8.274 9.939 8.803 0.4256 2.7037 0.6840 14712TIP3 H2 711 8.144 9.885 8.860 1.9343 -1.7021 0.2949 14713TIP3 OH2 712 2.144 7.955 12.520 0.0487 -0.0970 0.3378 14713TIP3 H1 713 2.081 7.895 12.561 0.2888 0.1671 1.1148 14713TIP3 H2 714 2.228 7.910 12.528 0.5676 1.1396 2.7053 14714TIP3 OH2 715 11.380 0.551 0.319 0.1210 0.3281 0.4712 14714TIP3 H1 716 11.463 0.583 0.353 0.0612 -0.4819 1.4383 14714TIP3 H2 717 11.320 0.556 0.394 -0.3738 -0.2500 0.1273 14715TIP3 OH2 718 11.583 2.970 11.089 0.3351 -0.2969 0.4080 14715TIP3 H1 719 11.590 2.921 11.007 1.0699 -1.0456 0.9095 14715TIP3 H2 720 11.568 3.061 11.061 -0.9269 -0.7587 -0.5306 14716TIP3 OH2 721 11.250 2.910 11.667 0.3007 -0.6786 0.4145 14716TIP3 H1 722 11.156 2.890 11.666 0.5376 -1.9447 1.1809 14716TIP3 H2 723 11.290 2.833 11.708 2.0329 -1.8297 -3.0547 14717TIP3 OH2 724 9.518 10.613 9.078 0.1671 0.5233 -0.3522 14717TIP3 H1 725 9.607 10.594 9.107 -0.4331 -0.9660 0.6653 14717TIP3 H2 726 9.493 10.536 9.027 -0.2204 1.3511 -1.4263 14718TIP3 OH2 727 2.123 11.571 9.291 -0.2018 -0.0099 0.2474 14718TIP3 H1 728 2.204 11.539 9.331 -0.3403 0.3346 0.7964 14718TIP3 H2 729 2.100 11.504 9.227 -0.1640 -0.7249 0.9738 14719TIP3 OH2 730 10.793 10.133 0.395 0.1605 0.2873 -0.1715 14719TIP3 H1 731 10.870 10.187 0.416 -0.5836 1.5095 -0.4716 14719TIP3 H2 732 10.782 10.144 0.301 -0.6750 0.5261 -0.0483 14720TIP3 OH2 733 1.300 6.039 9.664 0.0335 -0.7000 -0.0668 14720TIP3 H1 734 1.233 6.100 9.632 0.3571 -0.3429 -0.0717 14720TIP3 H2 735 1.303 5.969 9.599 -1.1179 -1.2926 0.4899 14721TIP3 OH2 736 6.020 8.035 13.118 0.6402 0.1768 -0.2012 14721TIP3 H1 737 5.995 7.944 13.134 0.7984 0.3893 1.3694 14721TIP3 H2 738 5.946 8.086 13.150 0.6697 0.6324 -0.8210 14722TIP3 OH2 739 1.805 0.582 12.112 -0.3604 -0.7758 -0.1861 14722TIP3 H1 740 1.870 0.570 12.042 1.3054 0.0230 1.1675 14722TIP3 H2 741 1.741 0.512 12.097 0.6105 -1.3794 -1.7746 14723TIP3 OH2 742 1.166 4.497 12.043 -0.3366 -0.4210 -0.5475 14723TIP3 H1 743 1.120 4.553 11.980 -1.0724 -0.3346 0.0540 14723TIP3 H2 744 1.231 4.451 11.991 -1.1666 -0.6120 -1.4444 14724TIP3 OH2 745 9.177 10.065 11.879 -0.4389 -0.1584 0.1659 14724TIP3 H1 746 9.263 10.102 11.861 -0.9212 0.8596 -0.1039 14724TIP3 H2 747 9.190 10.013 11.958 0.3598 0.2123 0.2918 14725TIP3 OH2 748 4.822 9.571 1.624 0.1318 -0.3736 -0.2056 14725TIP3 H1 749 4.772 9.529 1.554 0.4675 0.1579 -0.7818 14725TIP3 H2 750 4.759 9.585 1.694 -0.4758 0.1030 -0.8402 14726TIP3 OH2 751 0.011 3.035 13.363 -0.3081 0.3481 -0.7023 14726TIP3 H1 752 0.072 3.104 13.337 -1.1607 0.2400 -3.2731 14726TIP3 H2 753 -0.049 3.078 13.423 0.9397 1.0193 0.1238 14727TIP3 OH2 754 8.940 7.036 10.792 -0.5239 -0.0633 -0.8510 14727TIP3 H1 755 9.033 7.027 10.775 0.0480 0.7612 1.4633 14727TIP3 H2 756 8.902 6.953 10.762 0.9113 -0.3618 -1.9486 14728TIP3 OH2 757 8.932 8.842 10.886 0.5531 -0.3629 -0.6091 14728TIP3 H1 758 8.883 8.784 10.827 0.9684 -0.5576 -0.7712 14728TIP3 H2 759 8.921 8.803 10.972 -0.7813 0.4070 -0.4069 14729TIP3 OH2 760 8.212 7.922 12.995 0.2400 -0.2054 0.5207 14729TIP3 H1 761 8.223 8.010 12.957 0.3060 -0.2292 0.4840 14729TIP3 H2 762 8.246 7.863 12.928 -0.2933 -0.2937 0.3221 14730TIP3 OH2 763 5.447 3.938 10.364 0.3200 -0.5081 0.0359 14730TIP3 H1 764 5.406 3.964 10.282 -1.2895 0.5648 1.1320 14730TIP3 H2 765 5.541 3.950 10.348 0.0466 -0.3741 -1.6518 14731TIP3 OH2 766 10.006 3.959 8.958 0.2663 0.5327 -0.3378 14731TIP3 H1 767 10.091 3.948 9.000 -0.3815 0.1961 0.9047 14731TIP3 H2 768 9.958 4.017 9.016 0.0568 1.7664 -1.6678 14732TIP3 OH2 769 11.111 8.816 11.607 0.0781 -0.1814 0.0362 14732TIP3 H1 770 11.163 8.855 11.678 2.0994 -2.3656 -0.1337 14732TIP3 H2 771 11.116 8.722 11.622 -3.4228 -0.5549 -0.3851 14733TIP3 OH2 772 7.773 9.671 12.598 -0.0120 -0.0918 0.2113 14733TIP3 H1 773 7.849 9.695 12.545 0.3148 -0.5598 0.4635 14733TIP3 H2 774 7.760 9.578 12.579 -1.1248 0.2069 -0.5934 14734TIP3 OH2 775 3.972 7.274 8.625 0.7940 -0.2889 -0.3350 14734TIP3 H1 776 4.053 7.226 8.611 0.2404 -1.1735 -0.6441 14734TIP3 H2 777 3.923 7.261 8.543 1.8020 3.2763 -1.6700 14735TIP3 OH2 778 8.349 4.905 11.160 -0.1401 1.0287 0.0345 14735TIP3 H1 779 8.379 4.972 11.221 -0.4152 1.1503 0.0375 14735TIP3 H2 780 8.314 4.954 11.085 0.4381 0.8781 -0.3422 14736TIP3 OH2 781 11.049 7.061 3.454 -0.3144 -0.2765 0.1827 14736TIP3 H1 782 11.015 6.973 3.439 0.1613 -0.5785 0.8801 14736TIP3 H2 783 11.090 7.058 3.540 3.5136 -0.5689 -1.4338 14737TIP3 OH2 784 8.534 0.631 11.089 -0.4093 0.0047 0.0867 14737TIP3 H1 785 8.517 0.539 11.069 3.4399 -0.9345 0.3493 14737TIP3 H2 786 8.545 0.672 11.003 2.1148 -0.8496 -0.0765 14738TIP3 OH2 787 5.768 10.461 9.625 -0.5468 -0.1177 -0.7578 14738TIP3 H1 788 5.753 10.534 9.684 -0.8347 -1.0565 0.3746 14738TIP3 H2 789 5.723 10.486 9.544 0.9632 1.7612 -1.0789 14739TIP3 OH2 790 10.304 2.024 9.017 0.4487 -0.3209 -0.2101 14739TIP3 H1 791 10.310 1.953 8.954 -1.2901 -0.8712 0.1808 14739TIP3 H2 792 10.210 2.041 9.025 0.6369 -0.0195 1.9410 14740TIP3 OH2 793 6.021 3.829 10.845 -0.2638 0.1799 0.4471 14740TIP3 H1 794 5.989 3.838 10.755 0.6031 -3.3794 -0.3505 14740TIP3 H2 795 6.107 3.870 10.844 -1.0384 1.9008 0.2574 14741TIP3 OH2 796 10.467 9.360 1.199 -0.2052 -0.0431 0.5718 14741TIP3 H1 797 10.409 9.436 1.197 0.2412 0.3175 -2.0416 14741TIP3 H2 798 10.420 9.292 1.151 -0.0420 -1.0369 1.7628 14742TIP3 OH2 799 6.542 11.243 11.289 0.7441 0.0238 0.1752 14742TIP3 H1 800 6.558 11.192 11.369 1.7197 -0.9597 -0.6143 14742TIP3 H2 801 6.456 11.213 11.259 0.6790 -0.1046 0.4770 14743TIP3 OH2 802 6.067 4.303 11.607 -0.0172 0.0037 -0.5842 14743TIP3 H1 803 6.007 4.276 11.676 0.9314 -0.8153 -0.0543 14743TIP3 H2 804 6.032 4.262 11.528 0.8506 -2.0307 0.0402 14744TIP3 OH2 805 5.795 8.319 12.892 0.0927 0.0100 -0.3690 14744TIP3 H1 806 5.883 8.282 12.886 0.9242 1.9102 -0.4359 14744TIP3 H2 807 5.747 8.257 12.948 1.9815 -0.1294 1.1969 14745TIP3 OH2 808 1.294 10.083 11.311 -0.0592 -0.0927 0.0771 14745TIP3 H1 809 1.222 10.072 11.249 -0.0060 -0.1155 0.0181 14745TIP3 H2 810 1.331 9.995 11.320 -0.7120 -0.2885 0.9323 14746TIP3 OH2 811 2.040 2.311 3.704 0.6588 0.6517 0.3378 14746TIP3 H1 812 2.101 2.254 3.751 1.9538 -0.7617 -2.7979 14746TIP3 H2 813 1.969 2.327 3.767 2.6227 -0.3585 3.0015 14747TIP3 OH2 814 1.579 8.266 11.909 -0.1278 0.6192 -0.2246 14747TIP3 H1 815 1.527 8.186 11.916 0.0223 0.6479 2.3080 14747TIP3 H2 816 1.640 8.249 11.837 0.3771 -1.8609 0.7028 14748TIP3 OH2 817 3.557 4.495 13.039 0.4460 0.0060 0.0356 14748TIP3 H1 818 3.501 4.530 13.108 -0.8835 -1.6499 -0.1285 14748TIP3 H2 819 3.555 4.561 12.971 0.0232 0.7063 0.7060 14749TIP3 OH2 820 6.326 2.048 2.029 0.1208 -0.2742 -0.5082 14749TIP3 H1 821 6.326 2.053 2.124 0.0727 -1.8427 -0.4007 14749TIP3 H2 822 6.330 1.955 2.009 1.1083 0.0541 -2.0609 14750TIP3 OH2 823 0.439 1.223 12.457 0.5838 0.3585 -0.0679 14750TIP3 H1 824 0.490 1.204 12.378 2.2144 0.5037 0.9050 14750TIP3 H2 825 0.355 1.178 12.443 -0.0484 2.1164 -2.7730 14751TIP3 OH2 826 10.265 11.070 12.914 -0.0714 0.3949 0.8489 14751TIP3 H1 827 10.227 11.157 12.924 -0.1608 0.5826 -0.9298 14751TIP3 H2 828 10.351 11.085 12.876 -0.6949 -0.3358 -0.9484 14752TIP3 OH2 829 0.381 6.871 4.584 0.5251 0.8207 -0.3571 14752TIP3 H1 830 0.412 6.790 4.543 -0.0102 0.3595 0.1327 14752TIP3 H2 831 0.417 6.868 4.673 1.2938 1.5893 -0.6319 14753TIP3 OH2 832 4.187 4.463 12.159 -0.1793 1.3195 0.5014 14753TIP3 H1 833 4.178 4.402 12.086 0.0432 1.5570 0.2760 14753TIP3 H2 834 4.100 4.465 12.200 -0.2978 1.1741 0.2542 14754TIP3 OH2 835 8.452 8.690 11.091 0.0015 0.0494 0.3852 14754TIP3 H1 836 8.510 8.752 11.048 -0.6432 0.6050 0.2947 14754TIP3 H2 837 8.461 8.709 11.185 -0.9594 0.9992 0.3059 14755TIP3 OH2 838 5.632 9.539 10.924 0.0971 -0.4219 -0.0260 14755TIP3 H1 839 5.677 9.570 11.003 1.7514 -0.9810 -0.7085 14755TIP3 H2 840 5.665 9.450 10.911 0.0718 -0.2313 -1.5204 14756TIP3 OH2 841 8.608 2.694 10.336 0.4483 0.0130 0.1856 14756TIP3 H1 842 8.676 2.662 10.394 2.8419 1.4307 -1.6705 14756TIP3 H2 843 8.598 2.786 10.360 -0.0477 0.0855 -0.2891 14757TIP3 OH2 844 8.197 7.225 11.938 -0.1056 0.6910 -0.4131 14757TIP3 H1 845 8.166 7.172 11.865 -0.0742 2.1184 -1.4927 14757TIP3 H2 846 8.118 7.253 11.984 -0.1375 0.0758 -0.0741 14758TIP3 OH2 847 8.244 11.316 12.677 0.1665 -0.0258 0.2548 14758TIP3 H1 848 8.302 11.390 12.662 -0.0128 0.1565 0.4598 14758TIP3 H2 849 8.281 11.272 12.754 0.1283 -0.0093 0.2817 14759TIP3 OH2 850 0.859 10.111 10.434 -0.0392 -0.6169 0.1809 14759TIP3 H1 851 0.877 10.197 10.472 2.4212 -1.2800 0.7537 14759TIP3 H2 852 0.880 10.049 10.505 1.5015 -1.7638 -1.1862 14760TIP3 OH2 853 8.243 3.526 11.621 0.4107 0.5482 -0.1891 14760TIP3 H1 854 8.148 3.531 11.636 -0.1938 -2.7105 -1.8564 14760TIP3 H2 855 8.281 3.547 11.706 -1.9052 0.3579 0.9922 14761TIP3 OH2 856 1.569 9.975 4.392 0.2535 -0.0599 0.7002 14761TIP3 H1 857 1.636 9.941 4.451 1.5770 2.4739 0.7919 14761TIP3 H2 858 1.500 10.008 4.450 0.1997 -0.1988 0.7153 14762TIP3 OH2 859 10.747 6.087 3.965 0.1306 0.8399 -0.4960 14762TIP3 H1 860 10.836 6.065 3.939 0.1608 -0.1433 0.3550 14762TIP3 H2 861 10.691 6.041 3.902 0.2236 -0.1787 0.1282 14763TIP3 OH2 862 9.398 11.369 12.380 0.1649 -0.3096 -0.0431 14763TIP3 H1 863 9.459 11.394 12.311 0.3315 0.2678 0.3088 14763TIP3 H2 864 9.424 11.280 12.405 0.9714 -0.0082 0.2180 14764TIP3 OH2 865 1.551 11.259 10.483 -0.2297 0.3264 0.7915 14764TIP3 H1 866 1.508 11.343 10.497 0.4703 0.6846 0.7960 14764TIP3 H2 867 1.523 11.233 10.394 0.5322 1.1544 0.2955 14765TIP3 OH2 868 0.926 9.099 10.162 0.0111 0.1739 0.7093 14765TIP3 H1 869 0.994 9.140 10.109 0.2179 1.1018 1.6720 14765TIP3 H2 870 0.920 9.010 10.128 -0.7609 1.0674 -1.7327 14766TIP3 OH2 871 9.502 10.733 12.244 -0.2210 -0.3748 -0.1712 14766TIP3 H1 872 9.541 10.680 12.174 -2.8916 -3.6689 0.5410 14766TIP3 H2 873 9.408 10.732 12.225 -0.9713 -0.8810 3.0523 14767TIP3 OH2 874 6.984 0.821 8.764 0.1029 0.3167 -0.1702 14767TIP3 H1 875 6.958 0.852 8.677 1.1002 -0.8050 -0.8996 14767TIP3 H2 876 6.935 0.740 8.776 0.3017 0.2402 0.1258 14768TIP3 OH2 877 7.015 4.550 13.376 -0.3083 0.4614 0.4460 14768TIP3 H1 878 6.926 4.586 13.386 -1.4303 -1.5329 -1.4725 14768TIP3 H2 879 7.042 4.578 13.288 0.4016 -0.0900 0.4864 14769TIP3 OH2 880 4.185 5.996 3.696 0.1367 -0.1936 0.0532 14769TIP3 H1 881 4.232 5.914 3.679 -0.5762 -1.0727 2.0217 14769TIP3 H2 882 4.191 6.045 3.614 -0.3197 -2.6532 -1.5449 14770TIP3 OH2 883 6.431 2.030 10.082 -0.3056 -0.4368 0.6249 14770TIP3 H1 884 6.523 2.019 10.060 -0.7377 1.7335 -2.9980 14770TIP3 H2 885 6.385 1.964 10.031 -0.8478 -1.9402 2.8997 14771TIP3 OH2 886 6.427 6.738 2.053 0.0561 -0.0019 0.0390 14771TIP3 H1 887 6.448 6.711 1.964 -1.5006 -1.6875 0.1230 14771TIP3 H2 888 6.365 6.811 2.042 1.2570 1.0158 -0.2091 14772TIP3 OH2 889 3.122 1.088 9.709 -0.4328 -0.6770 0.1045 14772TIP3 H1 890 3.104 1.009 9.658 -1.8562 0.2416 -0.9083 14772TIP3 H2 891 3.192 1.132 9.661 0.3089 -1.2718 0.6289 14773TIP3 OH2 892 0.539 4.740 3.975 -0.4776 0.3622 0.1680 14773TIP3 H1 893 0.587 4.759 3.895 -0.4418 1.2822 0.3975 14773TIP3 H2 894 0.552 4.818 4.030 -0.4143 -0.2970 1.1067 14774TIP3 OH2 895 3.329 9.012 1.262 0.2050 -0.2390 -0.1922 14774TIP3 H1 896 3.274 9.086 1.285 0.6645 1.2012 -3.2226 14774TIP3 H2 897 3.418 9.043 1.274 0.4027 -0.9330 0.1989 14775TIP3 OH2 898 7.322 0.484 10.149 0.0747 -0.0638 -0.1993 14775TIP3 H1 899 7.315 0.398 10.190 -0.0367 0.7446 1.5664 14775TIP3 H2 900 7.262 0.479 10.074 -1.1171 -1.0339 0.7650 14776TIP3 OH2 901 9.722 8.528 9.641 -0.1074 -0.6546 0.1085 14776TIP3 H1 902 9.784 8.474 9.691 -1.5788 0.4694 3.4128 14776TIP3 H2 903 9.636 8.491 9.662 -0.8095 -0.3123 -1.9684 14777TIP3 OH2 904 2.276 5.049 9.492 -0.0818 -0.7184 0.5909 14777TIP3 H1 905 2.205 5.075 9.550 -0.1441 -1.4591 0.8541 14777TIP3 H2 906 2.353 5.093 9.528 0.4543 -3.3086 2.9746 14778TIP3 OH2 907 9.604 9.133 8.446 0.3750 -0.1306 -0.1982 14778TIP3 H1 908 9.656 9.132 8.365 -1.3488 -1.7532 -1.3794 14778TIP3 H2 909 9.613 9.045 8.481 -3.1584 -1.2602 -1.6425 14779TIP3 OH2 910 0.270 4.974 2.169 -0.4345 -0.5154 0.3436 14779TIP3 H1 911 0.318 4.892 2.156 0.4587 -0.3619 2.2836 14779TIP3 H2 912 0.281 5.022 2.087 -1.0253 -2.3409 -0.8456 14780TIP3 OH2 913 1.677 2.314 1.783 0.7080 0.1561 0.2151 14780TIP3 H1 914 1.607 2.345 1.840 -0.1800 1.0325 -1.2982 14780TIP3 H2 915 1.643 2.233 1.745 0.4921 0.6042 -0.5526 14781TIP3 OH2 916 10.634 6.868 7.917 -0.3492 -0.3276 -0.0470 14781TIP3 H1 917 10.582 6.834 7.844 -2.2456 1.1110 0.5518 14781TIP3 H2 918 10.682 6.792 7.949 -0.6037 -1.3072 -1.8486 14782TIP3 OH2 919 6.371 0.291 11.040 0.1515 0.0956 -0.3736 14782TIP3 H1 920 6.383 0.369 11.095 -0.2881 0.0384 -0.1885 14782TIP3 H2 921 6.452 0.242 11.049 -0.0477 -0.0865 0.5176 14783TIP3 OH2 922 7.633 4.792 12.002 -0.2372 -0.2992 -0.3320 14783TIP3 H1 923 7.728 4.792 12.008 -0.2941 1.0694 1.0290 14783TIP3 H2 924 7.610 4.879 11.970 -1.0734 -0.2433 0.3766 14784TIP3 OH2 925 8.289 8.990 2.650 -0.8244 0.3119 -0.1868 14784TIP3 H1 926 8.256 8.943 2.573 1.0671 0.2699 -1.0249 14784TIP3 H2 927 8.371 8.945 2.672 -1.1352 0.5659 1.6399 14785TIP3 OH2 928 0.701 6.450 13.008 -0.1210 0.5139 0.1345 14785TIP3 H1 929 0.621 6.466 13.057 -0.1854 -1.9233 0.9173 14785TIP3 H2 930 0.771 6.484 13.065 -0.2742 -1.3920 1.5415 14786TIP3 OH2 931 3.051 1.445 1.334 -0.0961 -0.2668 -0.0501 14786TIP3 H1 932 3.141 1.439 1.305 0.8356 0.0835 2.5236 14786TIP3 H2 933 3.022 1.354 1.344 -0.5103 -0.3990 -2.0840 14787TIP3 OH2 934 9.333 4.511 8.492 -0.3398 0.1319 -0.1803 14787TIP3 H1 935 9.366 4.432 8.533 1.7735 0.2727 -1.5015 14787TIP3 H2 936 9.374 4.582 8.542 1.6861 0.3045 -1.9456 14788TIP3 OH2 937 10.539 3.080 0.369 -0.4084 0.4429 0.0806 14788TIP3 H1 938 10.520 3.072 0.462 1.4468 1.2667 0.5804 14788TIP3 H2 939 10.580 2.996 0.346 1.0906 1.0009 0.5680 14789TIP3 OH2 940 7.924 6.112 12.073 0.0750 0.4205 0.0578 14789TIP3 H1 941 7.870 6.117 12.152 -0.5621 -0.3946 -0.3069 14789TIP3 H2 942 7.964 6.199 12.066 2.1452 -0.1636 2.6426 14790TIP3 OH2 943 10.183 9.857 10.622 0.6050 -0.5068 0.0801 14790TIP3 H1 944 10.200 9.887 10.711 -0.7793 0.6634 -0.0103 14790TIP3 H2 945 10.111 9.794 10.631 -0.3675 0.5098 -0.2899 14791TIP3 OH2 946 2.803 7.301 1.839 0.1805 0.4643 -0.2130 14791TIP3 H1 947 2.798 7.343 1.925 -0.4488 -0.9195 0.4562 14791TIP3 H2 948 2.712 7.287 1.813 0.3566 -0.9107 -0.1789 14792TIP3 OH2 949 11.518 7.244 1.643 0.1085 0.0066 -0.3293 14792TIP3 H1 950 11.478 7.169 1.687 1.6415 -0.6302 0.0657 14792TIP3 H2 951 11.444 7.300 1.619 -1.0204 -1.2679 0.0207 14793TIP3 OH2 952 2.179 0.772 0.510 -0.0947 0.2728 -0.1432 14793TIP3 H1 953 2.135 0.810 0.586 1.7042 -0.0826 1.1465 14793TIP3 H2 954 2.222 0.846 0.467 -0.9414 0.4430 -0.7121 14794TIP3 OH2 955 11.369 7.843 10.262 -0.2727 0.6409 0.6414 14794TIP3 H1 956 11.327 7.784 10.200 -0.0109 1.4688 -0.3322 14794TIP3 H2 957 11.326 7.927 10.249 1.8695 1.6149 -0.6402 14795TIP3 OH2 958 0.631 4.544 2.498 -0.3814 0.0091 0.3523 14795TIP3 H1 959 0.544 4.548 2.537 -1.0566 0.6169 -1.1410 14795TIP3 H2 960 0.678 4.618 2.535 -0.5608 -0.1952 0.9991 14796TIP3 OH2 961 6.565 7.375 13.373 -0.0095 -0.4314 0.3261 14796TIP3 H1 962 6.531 7.431 13.303 1.8108 0.1728 -0.1097 14796TIP3 H2 963 6.574 7.432 13.448 -0.6877 -0.7833 0.6909 14797TIP3 OH2 964 0.471 10.765 10.493 -0.3460 0.9026 -0.4527 14797TIP3 H1 965 0.385 10.781 10.455 -1.5449 0.1924 1.7995 14797TIP3 H2 966 0.485 10.839 10.552 0.0582 0.4280 0.0545 14798TIP3 OH2 967 2.360 9.872 9.050 -0.1018 0.5008 -0.1423 14798TIP3 H1 968 2.341 9.918 8.969 -0.1307 1.6743 0.5107 14798TIP3 H2 969 2.453 9.889 9.066 -0.1705 0.5487 0.2255 14799TIP3 OH2 970 6.645 0.464 0.589 -0.1423 0.0910 -0.2180 14799TIP3 H1 971 6.570 0.467 0.648 -0.4475 2.3972 -0.6145 14799TIP3 H2 972 6.720 0.490 0.642 0.2364 -1.2906 -0.0457 14800TIP3 OH2 973 3.629 7.091 9.655 0.4913 -0.3331 0.1194 14800TIP3 H1 974 3.599 7.004 9.629 -2.1504 0.4642 0.1890 14800TIP3 H2 975 3.650 7.135 9.573 1.6279 -0.9089 0.0710 14801TIP3 OH2 976 7.740 2.557 3.040 0.1472 0.5414 0.5537 14801TIP3 H1 977 7.818 2.523 3.085 -0.3883 1.2264 2.0766 14801TIP3 H2 978 7.772 2.634 2.993 0.5999 0.1997 0.2932 14802TIP3 OH2 979 2.829 7.294 12.086 0.3739 -0.2527 -0.0416 14802TIP3 H1 980 2.920 7.311 12.111 0.2561 -0.3357 0.4690 14802TIP3 H2 981 2.782 7.373 12.114 0.0810 -0.7387 0.8858 14803TIP3 OH2 982 9.582 7.419 2.986 -0.1213 -0.0553 0.2140 14803TIP3 H1 983 9.581 7.486 2.917 -1.7584 -2.3168 -2.1508 14803TIP3 H2 984 9.645 7.452 3.050 0.7032 2.7131 -1.8075 14804TIP3 OH2 985 5.773 9.868 10.921 -0.7397 0.1746 0.0545 14804TIP3 H1 986 5.841 9.806 10.896 -0.6217 -0.1690 1.1845 14804TIP3 H2 987 5.691 9.825 10.895 -0.5538 0.4357 -0.9876 14805TIP3 OH2 988 11.424 8.258 0.303 0.1176 0.2037 -0.2522 14805TIP3 H1 989 11.442 8.166 0.324 1.8021 0.3209 -0.9627 14805TIP3 H2 990 11.374 8.255 0.222 -1.4186 -0.1093 0.6831 14806TIP3 OH2 991 8.845 7.185 10.440 0.4290 -0.2409 0.0943 14806TIP3 H1 992 8.818 7.171 10.349 0.7550 1.4001 -0.2715 14806TIP3 H2 993 8.827 7.101 10.483 0.0382 -0.9631 -1.4162 14807TIP3 OH2 994 9.746 5.608 11.648 0.5545 0.0872 -0.4061 14807TIP3 H1 995 9.684 5.567 11.588 -2.4686 0.8057 1.9745 14807TIP3 H2 996 9.754 5.698 11.616 1.6122 -0.3779 -1.5484 14808TIP3 OH2 997 8.950 11.119 13.169 -0.1545 0.6327 -0.3262 14808TIP3 H1 998 9.021 11.180 13.187 -0.3398 1.3076 -1.7454 14808TIP3 H2 999 8.988 11.053 13.112 0.2538 -1.0986 1.8147 14809TIP3 OH2 1000 5.193 3.329 11.857 0.0558 -0.6730 0.3141 14809TIP3 H1 1001 5.284 3.346 11.878 -0.6854 -0.3536 3.7621 14809TIP3 H2 1002 5.160 3.414 11.826 0.2123 0.0992 2.1441 14810TIP3 OH2 1003 10.183 5.051 0.307 0.5416 0.4491 -0.0337 14810TIP3 H1 1004 10.168 5.139 0.272 -0.6076 0.4722 0.4820 14810TIP3 H2 1005 10.276 5.034 0.290 0.5638 1.3977 -0.9533 14811TIP3 OH2 1006 0.442 9.160 12.875 0.8122 0.0130 -0.0855 14811TIP3 H1 1007 0.398 9.138 12.958 0.9246 0.7267 0.1693 14811TIP3 H2 1008 0.535 9.149 12.894 0.7770 -1.1084 -0.5100 14812TIP3 OH2 1009 6.498 0.975 0.553 -0.0339 0.0921 -0.1872 14812TIP3 H1 1010 6.440 1.033 0.502 -1.6495 -2.4431 -1.4068 14812TIP3 H2 1011 6.563 0.946 0.490 0.3417 0.0275 0.2305 14813TIP3 OH2 1012 2.383 9.145 0.270 -0.0622 -0.8461 0.0646 14813TIP3 H1 1013 2.340 9.071 0.228 0.7338 -1.2839 0.0138 14813TIP3 H2 1014 2.350 9.143 0.360 -0.7785 -0.6749 -0.1846 14814TIP3 OH2 1015 3.085 8.127 13.348 -0.0003 -0.3084 -0.6946 14814TIP3 H1 1016 3.019 8.148 13.282 0.7755 2.4223 -0.7518 14814TIP3 H2 1017 3.035 8.107 13.427 -0.9549 1.2966 -0.8516 14815TIP3 OH2 1018 0.471 8.778 11.097 0.3677 -0.0720 0.5630 14815TIP3 H1 1019 0.506 8.858 11.058 -0.0445 -0.1672 -0.0265 14815TIP3 H2 1020 0.536 8.711 11.076 0.2799 -0.0673 0.2638 14816TIP3 OH2 1021 2.460 8.495 12.996 -0.5425 0.3572 -0.6617 14816TIP3 H1 1022 2.382 8.455 13.035 -0.1506 -0.1631 -0.3930 14816TIP3 H2 1023 2.426 8.564 12.940 -1.0723 3.0013 2.5854 14817TIP3 OH2 1024 8.262 5.963 11.252 -0.2804 -0.2310 -0.0969 14817TIP3 H1 1025 8.281 5.951 11.159 1.6184 -1.4473 0.4098 14817TIP3 H2 1026 8.286 5.880 11.293 0.3361 0.7665 1.6844 14818TIP3 OH2 1027 11.345 0.127 12.022 -0.2127 -0.3288 0.5979 14818TIP3 H1 1028 11.415 0.075 12.061 0.1297 -0.8236 -0.6240 14818TIP3 H2 1029 11.378 0.150 11.935 -1.7446 -0.9739 -0.1854 14819TIP3 OH2 1030 5.502 8.020 1.188 0.9179 0.0507 -0.4410 14819TIP3 H1 1031 5.477 8.075 1.262 -1.1276 1.3648 -2.0101 14819TIP3 H2 1032 5.433 7.954 1.182 0.4419 0.6473 -1.8330 14820TIP3 OH2 1033 4.828 10.077 10.422 -0.6597 0.4246 -0.2326 14820TIP3 H1 1034 4.785 10.161 10.430 2.1905 1.9329 0.7950 14820TIP3 H2 1035 4.813 10.033 10.506 0.5611 1.3891 0.5251 14821TIP3 OH2 1036 10.173 1.262 1.968 -1.0562 0.2939 0.2971 14821TIP3 H1 1037 10.159 1.247 2.062 -0.1818 1.3726 0.6282 14821TIP3 H2 1038 10.254 1.313 1.965 -0.5341 -0.5740 -1.1176 14822TIP3 OH2 1039 11.271 11.236 12.731 0.6028 -0.3961 -0.1223 14822TIP3 H1 1040 11.329 11.193 12.793 0.4928 -1.2715 -0.6061 14822TIP3 H2 1041 11.213 11.167 12.700 -0.9522 0.5110 0.6021 14823TIP3 OH2 1042 7.940 10.821 10.143 -0.1643 -0.5432 -0.6602 14823TIP3 H1 1043 7.869 10.784 10.196 -1.2454 2.0332 -0.1408 14823TIP3 H2 1044 7.903 10.830 10.056 -0.7341 1.2128 -0.2908 14824TIP3 OH2 1045 9.971 4.632 9.625 0.3178 -0.2778 0.1311 14824TIP3 H1 1046 9.914 4.613 9.700 1.5535 -1.3989 0.8282 14824TIP3 H2 1047 9.932 4.583 9.552 -0.0273 -0.4300 0.4179 14825TIP3 OH2 1048 3.971 11.260 12.123 0.1174 0.1932 0.1901 14825TIP3 H1 1049 3.878 11.240 12.111 0.2051 0.7209 -1.8261 14825TIP3 H2 1050 3.980 11.350 12.092 1.4375 -0.1821 -0.6112 14826TIP3 OH2 1051 6.217 9.849 13.169 0.2257 0.1652 0.1362 14826TIP3 H1 1052 6.150 9.796 13.212 -0.2252 -1.0020 -1.9215 14826TIP3 H2 1053 6.168 9.907 13.110 0.9206 0.7318 0.1008 14827TIP3 OH2 1054 3.504 0.369 8.823 -0.6948 0.0316 0.0438 14827TIP3 H1 1055 3.497 0.454 8.867 -0.1399 -0.4948 1.2131 14827TIP3 H2 1056 3.595 0.365 8.794 -0.8618 0.0584 -0.4846 14828TIP3 OH2 1057 4.396 8.096 0.478 0.0294 -0.3157 0.0300 14828TIP3 H1 1058 4.444 8.132 0.403 1.6569 -0.8265 0.7738 14828TIP3 H2 1059 4.420 8.004 0.480 -0.4478 -0.4368 0.8386 14829TIP3 OH2 1060 10.307 8.416 2.196 0.0070 0.4049 0.2795 14829TIP3 H1 1061 10.332 8.332 2.158 -0.7730 -1.0595 2.8112 14829TIP3 H2 1062 10.218 8.432 2.164 0.2042 0.3490 -0.3086 14830TIP3 OH2 1063 8.730 10.479 3.780 -0.0362 -0.2663 -0.2020 14830TIP3 H1 1064 8.645 10.439 3.798 -0.0586 -0.7396 -1.2910 14830TIP3 H2 1065 8.782 10.408 3.742 0.5111 0.2782 -0.4841 14831TIP3 OH2 1066 5.098 10.512 11.779 -0.8976 -0.3767 -0.5095 14831TIP3 H1 1067 5.003 10.520 11.773 -0.7211 1.0093 -2.9532 14831TIP3 H2 1068 5.120 10.439 11.721 -0.4414 -0.3748 -0.3480 14832TIP3 OH2 1069 8.947 11.197 8.663 -0.1908 -0.6527 -0.5301 14832TIP3 H1 1070 9.041 11.181 8.660 -0.1523 -0.6399 0.4480 14832TIP3 H2 1071 8.935 11.282 8.620 0.0092 -1.5209 -2.4213 14833TIP3 OH2 1072 9.757 8.486 10.588 -0.5019 0.5252 -0.2012 14833TIP3 H1 1073 9.802 8.416 10.541 1.4923 0.5930 1.4868 14833TIP3 H2 1074 9.740 8.553 10.520 0.2614 -0.3087 -1.2499 14834TIP3 OH2 1075 8.594 9.335 2.395 -0.2730 0.4914 0.0035 14834TIP3 H1 1076 8.591 9.282 2.475 2.6042 -0.0831 -0.1688 14834TIP3 H2 1077 8.617 9.423 2.427 0.9957 0.2350 -0.1603 14835TIP3 OH2 1078 2.465 0.714 1.323 -0.1064 -0.1320 0.1070 14835TIP3 H1 1079 2.422 0.730 1.238 -0.3467 0.5888 0.3589 14835TIP3 H2 1080 2.554 0.745 1.311 -0.3612 0.7184 0.3583 14836TIP3 OH2 1081 6.194 10.043 11.620 0.0418 -0.2179 -0.0272 14836TIP3 H1 1082 6.181 9.990 11.699 0.1696 -0.1839 0.0172 14836TIP3 H2 1083 6.254 10.112 11.648 -2.0461 1.4324 0.5912 14837TIP3 OH2 1084 1.589 4.167 12.091 -0.5858 0.1097 -0.0897 14837TIP3 H1 1085 1.496 4.143 12.090 -1.1264 1.9288 1.3666 14837TIP3 H2 1086 1.635 4.083 12.096 -2.1293 -0.8248 -0.7296 14838TIP3 OH2 1087 3.047 7.629 9.711 0.2694 -0.3683 -0.6171 14838TIP3 H1 1088 3.008 7.681 9.781 -1.2088 -1.7089 -0.3772 14838TIP3 H2 1089 3.074 7.693 9.645 -1.3244 0.7211 -0.2624 14839TIP3 OH2 1090 0.012 6.046 9.810 -0.1802 0.0043 -0.1666 14839TIP3 H1 1091 0.095 6.052 9.764 1.2380 2.6152 2.3377 14839TIP3 H2 1092 -0.048 6.101 9.759 0.2465 -0.2079 -0.9012 14840TIP3 OH2 1093 10.590 10.010 10.884 0.2939 0.5333 0.1035 14840TIP3 H1 1094 10.667 10.065 10.896 1.3680 -0.9963 0.5305 14840TIP3 H2 1095 10.621 9.934 10.835 -0.6448 -0.6702 1.2547 14841TIP3 OH2 1096 5.587 9.232 1.774 -0.5725 0.4883 0.2065 14841TIP3 H1 1097 5.654 9.245 1.840 -0.0680 -1.4888 0.1510 14841TIP3 H2 1098 5.624 9.167 1.714 -2.6125 -0.9550 0.3627 14842TIP3 OH2 1099 10.777 6.304 12.398 -0.0050 -0.4045 -0.0180 14842TIP3 H1 1100 10.694 6.264 12.372 0.2337 -1.6888 1.0958 14842TIP3 H2 1101 10.844 6.243 12.368 0.3184 -1.5491 2.7034 14843TIP3 OH2 1102 9.315 10.982 13.076 0.3377 -0.5297 0.1024 14843TIP3 H1 1103 9.371 10.940 13.142 -0.3012 -1.5218 0.0308 14843TIP3 H2 1104 9.375 11.036 13.025 0.8977 0.0262 1.2935 14844TIP3 OH2 1105 8.557 11.003 9.971 0.4088 -0.0869 -0.2474 14844TIP3 H1 1106 8.474 11.016 9.925 -0.7422 2.8134 2.2123 14844TIP3 H2 1107 8.533 10.953 10.049 0.9081 0.7928 0.4956 14845TIP3 OH2 1108 1.611 6.695 1.125 -0.2837 -0.3620 0.5387 14845TIP3 H1 1109 1.564 6.628 1.076 -0.2564 -0.7317 1.0091 14845TIP3 H2 1110 1.639 6.651 1.206 0.9009 -0.1735 0.2603 14846TIP3 OH2 1111 3.451 10.255 3.642 0.5381 0.5412 0.2129 14846TIP3 H1 1112 3.450 10.224 3.733 -1.3693 -0.1855 -0.0165 14846TIP3 H2 1113 3.478 10.178 3.591 -0.9877 0.1466 -0.0493 14847TIP3 OH2 1114 10.281 11.032 1.129 -0.0368 -0.1357 -0.0460 14847TIP3 H1 1115 10.308 11.090 1.201 -0.0817 -1.3401 0.9675 14847TIP3 H2 1116 10.303 11.081 1.050 0.4522 1.0272 0.7791 14848TIP3 OH2 1117 7.243 4.939 11.559 -0.2931 0.5186 0.7938 14848TIP3 H1 1118 7.237 5.031 11.533 -0.0430 0.5254 0.7528 14848TIP3 H2 1119 7.229 4.939 11.653 -1.4855 0.4639 0.6244 14849TIP3 OH2 1120 7.648 8.353 12.082 0.6626 -0.5857 -0.0919 14849TIP3 H1 1121 7.717 8.419 12.086 0.9800 -0.9566 1.2570 14849TIP3 H2 1122 7.695 8.271 12.066 0.6229 -0.9203 1.3829 14850TIP3 OH2 1123 10.901 4.377 9.755 0.3124 0.3137 -0.1811 14850TIP3 H1 1124 10.946 4.321 9.692 1.7870 1.7996 -0.5018 14850TIP3 H2 1125 10.960 4.451 9.769 -0.4620 0.5777 2.1290 14851TIP3 OH2 1126 6.866 2.136 10.689 0.6668 -1.0652 0.2748 14851TIP3 H1 1127 6.796 2.122 10.752 0.1438 1.9132 0.5211 14851TIP3 H2 1128 6.830 2.109 10.605 -0.1927 -1.1065 0.6510 14852TIP3 OH2 1129 0.737 8.595 10.193 0.2460 0.5068 0.1197 14852TIP3 H1 1130 0.810 8.537 10.216 -1.4852 -2.6510 -1.6803 14852TIP3 H2 1131 0.750 8.612 10.099 -1.1611 0.0460 -0.1802 14853TIP3 OH2 1132 11.268 2.841 12.127 -0.6822 0.2376 0.0962 14853TIP3 H1 1133 11.323 2.859 12.203 2.0448 2.5809 -2.1954 14853TIP3 H2 1134 11.207 2.915 12.123 -0.9139 0.0481 0.0501 14854TIP3 OH2 1135 4.028 8.291 10.406 -0.2498 0.3041 -0.0330 14854TIP3 H1 1136 4.064 8.258 10.488 1.5156 -4.1484 -2.2832 14854TIP3 H2 1137 3.933 8.279 10.415 -0.0188 -0.8821 1.0746 14855TIP3 OH2 1138 1.680 6.598 11.522 0.3971 0.2940 0.4692 14855TIP3 H1 1139 1.679 6.676 11.577 -0.6029 0.8924 -0.3609 14855TIP3 H2 1140 1.722 6.531 11.576 -2.0635 0.3712 2.6606 14856TIP3 OH2 1141 5.608 8.960 0.629 0.2508 -0.7520 0.5115 14856TIP3 H1 1142 5.589 8.885 0.573 0.1870 -1.6305 1.6699 14856TIP3 H2 1143 5.554 8.946 0.707 -0.4516 0.9774 0.3861 14857TIP3 OH2 1144 9.225 2.128 10.526 0.3001 0.4086 -0.4354 14857TIP3 H1 1145 9.170 2.104 10.452 1.0892 -0.3761 -0.7924 14857TIP3 H2 1146 9.195 2.073 10.598 -0.7170 1.4388 -0.0464 14858TIP3 OH2 1147 11.053 1.603 11.174 0.1378 0.1034 0.1807 14858TIP3 H1 1148 11.099 1.563 11.248 0.9722 0.4130 -0.1682 14858TIP3 H2 1149 10.963 1.615 11.207 0.3308 -0.3653 0.9142 14859TIP3 OH2 1150 7.904 5.485 3.663 0.2849 -0.0603 -0.2915 14859TIP3 H1 1151 7.820 5.470 3.707 0.2603 1.2225 0.1429 14859TIP3 H2 1152 7.953 5.541 3.724 2.3755 -2.5662 0.5295 14860TIP3 OH2 1153 1.555 9.227 2.450 0.3527 0.5963 -0.2889 14860TIP3 H1 1154 1.541 9.148 2.399 -0.3836 1.4848 -1.5197 14860TIP3 H2 1155 1.649 9.230 2.466 0.4424 -0.2881 -0.6067 14861TIP3 OH2 1156 0.237 5.316 13.014 0.6098 0.6925 -0.7465 14861TIP3 H1 1157 0.303 5.265 13.060 0.6378 1.0474 -0.3788 14861TIP3 H2 1158 0.225 5.272 12.930 0.9105 0.3122 -0.5892 14862TIP3 OH2 1159 10.203 9.886 8.850 -0.2400 -0.0787 -0.3130 14862TIP3 H1 1160 10.240 9.974 8.861 0.6768 -0.5002 0.0575 14862TIP3 H2 1161 10.131 9.882 8.912 -0.3368 0.4372 -0.3862 14863TIP3 OH2 1162 10.827 2.854 12.703 -0.0773 -0.0482 -0.0874 14863TIP3 H1 1163 10.816 2.850 12.798 -0.3694 1.6454 -0.0266 14863TIP3 H2 1164 10.907 2.805 12.686 0.1146 -0.1614 1.0580 14864TIP3 OH2 1165 9.829 8.014 9.432 0.1678 0.1499 -0.3668 14864TIP3 H1 1166 9.875 8.060 9.502 -0.3765 -0.7500 0.6111 14864TIP3 H2 1167 9.884 7.938 9.413 -0.1178 -0.0753 -0.3008 14865TIP3 OH2 1168 9.148 0.263 11.440 0.4957 0.5761 0.3826 14865TIP3 H1 1169 9.080 0.257 11.507 -1.5775 0.0630 -1.6143 14865TIP3 H2 1170 9.117 0.333 11.381 0.0750 -1.5903 -2.1639 14866TIP3 OH2 1171 0.914 1.360 2.655 0.8305 0.2687 0.2721 14866TIP3 H1 1172 0.960 1.300 2.714 0.3289 0.9581 1.3847 14866TIP3 H2 1173 0.941 1.447 2.683 -0.2379 0.6381 0.1878 14867TIP3 OH2 1174 7.168 10.125 10.297 -0.0436 0.3566 -0.2810 14867TIP3 H1 1175 7.146 10.032 10.287 0.3290 0.2024 0.3086 14867TIP3 H2 1176 7.184 10.136 10.391 -0.7340 1.1653 -0.2462 14868TIP3 OH2 1177 8.359 5.179 12.081 -0.1072 0.0415 -0.1038 14868TIP3 H1 1178 8.378 5.273 12.082 -0.2877 0.0740 0.5056 14868TIP3 H2 1179 8.444 5.138 12.067 -0.0768 0.3014 -0.7542 14869TIP3 OH2 1180 9.711 4.742 11.473 -0.8511 -0.6010 0.7845 14869TIP3 H1 1181 9.758 4.664 11.502 -0.1029 -0.3563 0.2402 14869TIP3 H2 1182 9.722 4.804 11.545 -0.0650 -0.4296 0.5156 14870TIP3 OH2 1183 3.279 5.651 11.958 0.0348 -0.1523 0.3613 14870TIP3 H1 1184 3.360 5.669 11.909 0.5234 1.0578 1.5375 14870TIP3 H2 1185 3.287 5.560 11.985 1.2050 0.0590 0.7783 14871TIP3 OH2 1186 5.699 7.316 11.514 -0.2393 -0.0411 -0.0253 14871TIP3 H1 1187 5.658 7.277 11.592 0.2855 -1.3069 -0.3423 14871TIP3 H2 1188 5.729 7.240 11.464 0.7751 0.8060 -0.7201 14872TIP3 OH2 1189 8.913 1.885 0.676 -0.2709 -0.0131 -0.4521 14872TIP3 H1 1190 8.820 1.905 0.658 -0.3887 -0.8580 -0.8154 14872TIP3 H2 1191 8.930 1.804 0.627 -0.2385 -1.7347 2.2181 14873TIP3 OH2 1192 6.523 8.616 12.899 0.6896 -0.2865 0.3029 14873TIP3 H1 1193 6.587 8.671 12.943 1.8847 -1.5292 0.1863 14873TIP3 H2 1194 6.438 8.657 12.918 1.5509 1.8116 -0.1841 14874TIP3 OH2 1195 8.585 11.016 10.654 0.5661 0.0935 0.2823 14874TIP3 H1 1196 8.630 10.932 10.659 -1.5516 -1.0953 0.8532 14874TIP3 H2 1197 8.506 10.997 10.603 -0.5600 1.4281 1.4488 14875TIP3 OH2 1198 6.787 9.683 1.966 -0.2909 0.7513 0.7569 14875TIP3 H1 1199 6.877 9.658 1.989 -0.7895 0.2229 2.2705 14875TIP3 H2 1200 6.764 9.750 2.030 -1.6637 -0.5914 1.7420 14876TIP3 OH2 1201 2.371 9.477 2.387 -0.1568 -0.3503 -0.0791 14876TIP3 H1 1202 2.367 9.533 2.309 1.5118 0.9433 0.6900 14876TIP3 H2 1203 2.429 9.524 2.447 0.2293 -2.2881 1.1524 14877TIP3 OH2 1204 9.796 5.487 4.535 0.6821 0.3651 -0.2609 14877TIP3 H1 1205 9.831 5.538 4.608 -0.9355 1.3685 -0.1354 14877TIP3 H2 1206 9.855 5.506 4.462 1.6424 0.2679 0.4699 14878TIP3 OH2 1207 4.447 8.060 9.994 -0.2365 0.0360 -0.3243 14878TIP3 H1 1208 4.390 8.042 9.920 -2.1943 1.7520 0.6568 14878TIP3 H2 1209 4.409 8.138 10.035 2.7969 1.2321 0.4523 14879TIP3 OH2 1210 3.876 4.483 10.252 -0.3049 0.2736 0.3090 14879TIP3 H1 1211 3.925 4.559 10.283 0.6623 -0.5866 0.9624 14879TIP3 H2 1212 3.797 4.482 10.305 -0.7422 1.2813 -0.2788 14880TIP3 OH2 1213 10.549 8.145 8.174 0.7061 -0.2065 -0.1214 14880TIP3 H1 1214 10.524 8.054 8.157 1.4991 -0.1646 -1.7177 14880TIP3 H2 1215 10.576 8.178 8.089 0.3263 1.5772 0.4193 14881TIP3 OH2 1216 10.152 7.142 4.577 -0.4027 0.0126 -0.6741 14881TIP3 H1 1217 10.068 7.097 4.591 0.2498 -0.5400 1.8851 14881TIP3 H2 1218 10.196 7.137 4.661 1.5382 1.7492 -1.5126 14882TIP3 OH2 1219 10.769 5.419 12.952 -0.2390 -0.2652 0.0458 14882TIP3 H1 1220 10.765 5.346 12.890 0.1595 0.5672 -0.9985 14882TIP3 H2 1221 10.680 5.426 12.988 -1.4114 1.1886 -2.8172 14883TIP3 OH2 1222 6.484 2.346 13.197 -0.4785 0.1412 -0.4186 14883TIP3 H1 1223 6.487 2.283 13.269 -2.0494 -1.1529 -1.4337 14883TIP3 H2 1224 6.407 2.322 13.146 0.6752 0.8903 -2.6739 14884TIP3 OH2 1225 7.106 8.741 9.423 0.5429 -0.3216 -0.0713 14884TIP3 H1 1226 7.152 8.795 9.358 0.2681 1.6201 1.2568 14884TIP3 H2 1227 7.021 8.783 9.432 0.2700 -1.0684 0.9146 14885TIP3 OH2 1228 5.886 2.914 10.486 -0.0641 -0.1401 -0.1200 14885TIP3 H1 1229 5.933 2.856 10.426 1.5021 1.2197 -0.2984 14885TIP3 H2 1230 5.893 2.870 10.571 2.6842 0.5360 0.1007 14886TIP3 OH2 1231 7.778 4.375 2.651 -0.6693 0.5219 -0.1009 14886TIP3 H1 1232 7.781 4.469 2.669 -0.2775 0.3470 0.7918 14886TIP3 H2 1233 7.780 4.334 2.737 0.7288 -0.3430 -0.5172 14887TIP3 OH2 1234 3.659 5.620 0.226 0.0336 0.4761 0.2911 14887TIP3 H1 1235 3.651 5.563 0.149 -1.0786 1.0013 -0.0055 14887TIP3 H2 1236 3.637 5.707 0.193 0.5401 0.8733 1.0013 14888TIP3 OH2 1237 0.723 10.997 1.210 -0.1292 -0.3959 -0.5879 14888TIP3 H1 1238 0.723 11.085 1.172 2.6989 -0.1514 -0.1730 14888TIP3 H2 1239 0.758 11.009 1.298 0.5370 -1.9819 -0.6088 14889TIP3 OH2 1240 3.391 11.011 13.567 0.1899 -0.2467 0.1833 14889TIP3 H1 1241 3.401 11.091 13.619 0.0504 0.0306 -0.2143 14889TIP3 H2 1242 3.463 11.015 13.504 1.5338 -1.5151 1.5406 14890TIP3 OH2 1243 10.422 8.987 10.651 -0.3356 -0.0271 -0.0199 14890TIP3 H1 1244 10.366 9.065 10.651 0.2804 0.4217 -0.3701 14890TIP3 H2 1245 10.492 9.008 10.713 0.3677 0.1025 -0.8351 14891TIP3 OH2 1246 1.362 4.203 11.274 -0.0466 0.6076 -0.2487 14891TIP3 H1 1247 1.389 4.294 11.287 -0.9195 0.5363 2.9028 14891TIP3 H2 1248 1.274 4.209 11.238 -1.1636 1.1733 2.3564 14892TIP3 OH2 1249 11.478 0.501 4.452 -0.5045 -0.0917 0.0200 14892TIP3 H1 1250 11.556 0.507 4.507 -1.3447 1.7143 1.1253 14892TIP3 H2 1251 11.408 0.477 4.512 -0.7825 -2.1813 -1.0467 14893TIP3 OH2 1252 5.344 5.885 9.336 0.2013 0.8167 -0.3136 14893TIP3 H1 1253 5.391 5.805 9.360 -0.7527 0.4833 0.5041 14893TIP3 H2 1254 5.312 5.869 9.248 0.0943 0.3288 -0.1877 14894TIP3 OH2 1255 1.706 0.115 11.134 -0.3187 -0.3491 -0.6318 14894TIP3 H1 1256 1.687 0.175 11.206 -1.3070 -0.3910 -0.8485 14894TIP3 H2 1257 1.744 0.038 11.175 -2.7817 -1.2453 0.0902 14895TIP3 OH2 1258 2.084 1.556 13.285 0.6907 -0.2415 -0.5077 14895TIP3 H1 1259 2.034 1.613 13.227 2.1882 0.6098 -1.0318 14895TIP3 H2 1260 2.104 1.479 13.232 -2.0583 -1.7778 0.4596 14896TIP3 OH2 1261 7.983 3.455 11.706 0.3013 -0.3959 -0.9710 14896TIP3 H1 1262 7.982 3.362 11.686 0.0428 -0.5571 -0.2346 14896TIP3 H2 1263 7.894 3.485 11.690 0.5635 -0.1084 -1.9396 14897TIP3 OH2 1264 8.059 9.899 12.994 0.8629 0.4734 -0.6122 14897TIP3 H1 1265 7.975 9.868 13.028 1.9622 -1.1636 0.7567 14897TIP3 H2 1266 8.068 9.987 13.029 0.1147 0.3382 -0.0577 14898TIP3 OH2 1267 10.980 9.866 10.434 -0.3290 -0.2805 -0.2016 14898TIP3 H1 1268 10.978 9.932 10.365 -1.3788 0.4318 0.4605 14898TIP3 H2 1269 10.981 9.917 10.515 -0.3615 -1.0831 0.3126 14899TIP3 OH2 1270 8.929 2.751 8.818 0.9295 0.0251 0.3649 14899TIP3 H1 1271 8.941 2.661 8.787 -0.6165 -0.8703 2.1068 14899TIP3 H2 1272 9.015 2.777 8.851 1.2638 -1.0581 0.3750 14900TIP3 OH2 1273 6.193 3.959 9.377 -0.3539 -0.1375 -0.9587 14900TIP3 H1 1274 6.110 4.004 9.366 -0.1629 -0.0070 -2.1013 14900TIP3 H2 1275 6.204 3.909 9.295 0.2585 -0.8648 -0.4473 14901TIP3 OH2 1276 10.383 8.184 2.086 0.3080 0.2352 0.8431 14901TIP3 H1 1277 10.374 8.094 2.056 0.6346 0.4526 0.0700 14901TIP3 H2 1278 10.456 8.219 2.036 -2.0672 2.0323 -1.6508 14902TIP3 OH2 1279 11.249 3.947 3.642 0.1133 -0.3769 -0.1965 14902TIP3 H1 1280 11.269 3.994 3.561 -0.7703 0.0889 -0.1565 14902TIP3 H2 1281 11.316 3.975 3.704 -1.8111 2.9387 0.6395 14903TIP3 OH2 1282 7.180 7.264 9.690 -0.2228 -0.2583 -0.4192 14903TIP3 H1 1283 7.218 7.352 9.686 1.7791 -1.0149 0.6347 14903TIP3 H2 1284 7.207 7.230 9.776 0.3498 -2.4345 -1.3832 14904TIP3 OH2 1285 3.284 0.719 0.492 -0.0061 0.4093 0.1364 14904TIP3 H1 1286 3.359 0.762 0.535 0.3915 -1.6036 1.5928 14904TIP3 H2 1287 3.211 0.778 0.509 0.8137 1.3164 0.6498 14905TIP3 OH2 1288 6.458 11.411 2.598 -0.0184 0.2693 0.4611 14905TIP3 H1 1289 6.461 11.316 2.608 -1.0692 0.1482 -0.1850 14905TIP3 H2 1290 6.422 11.425 2.510 -3.6090 1.2197 1.9161 14906TIP3 OH2 1291 8.627 11.164 11.589 0.6015 -0.1196 0.4789 14906TIP3 H1 1292 8.588 11.077 11.598 1.0907 -0.3865 0.0950 14906TIP3 H2 1293 8.584 11.202 11.513 0.6172 -0.1565 0.4513 14907TIP3 OH2 1294 1.779 2.102 12.049 -0.0856 0.0691 -0.0110 14907TIP3 H1 1295 1.765 2.174 11.987 0.8629 0.5421 0.3125 14907TIP3 H2 1296 1.862 2.063 12.021 0.7193 0.7313 1.3758 14908TIP3 OH2 1297 8.160 8.352 13.117 0.8877 0.1701 -0.1164 14908TIP3 H1 1298 8.146 8.444 13.094 2.5537 0.5579 0.2931 14908TIP3 H2 1299 8.180 8.309 13.034 -0.3612 0.0620 -0.3779 14909TIP3 OH2 1300 4.903 0.403 13.022 0.0227 0.6816 -0.0933 14909TIP3 H1 1301 4.986 0.371 13.058 -1.0798 -1.6302 0.6132 14909TIP3 H2 1302 4.925 0.487 12.982 2.6677 0.2114 0.1695 14910TIP3 OH2 1303 10.777 0.059 9.446 -0.4256 0.2791 -0.2379 14910TIP3 H1 1304 10.872 0.073 9.453 -0.4799 0.6794 -0.2802 14910TIP3 H2 1305 10.742 0.144 9.417 -0.8970 0.4193 0.6921 14911TIP3 OH2 1306 7.662 2.870 10.848 -0.1331 -0.2178 0.6008 14911TIP3 H1 1307 7.704 2.930 10.786 2.3183 -1.1348 1.2556 14911TIP3 H2 1308 7.653 2.788 10.800 -1.8691 0.1280 0.2687 14912TIP3 OH2 1309 9.291 0.246 13.186 -0.4625 -0.8697 -0.0904 14912TIP3 H1 1310 9.368 0.190 13.201 -0.9591 -1.8348 -1.0155 14912TIP3 H2 1311 9.261 0.222 13.098 0.3618 2.1210 -1.3140 14913TIP3 OH2 1312 8.459 9.998 11.245 0.1561 -0.5141 0.4881 14913TIP3 H1 1313 8.458 10.089 11.216 -2.8042 -0.3519 0.7899 14913TIP3 H2 1314 8.543 9.963 11.214 1.5395 2.3715 0.7155 14914TIP3 OH2 1315 4.359 7.080 11.819 0.0768 -0.4144 0.0727 14914TIP3 H1 1316 4.329 6.991 11.837 -0.0706 -0.0148 2.0014 14914TIP3 H2 1317 4.440 7.089 11.869 0.2027 0.4750 -0.2638 14915TIP3 OH2 1318 9.807 2.616 1.440 0.1748 -0.1099 0.4710 14915TIP3 H1 1319 9.777 2.678 1.505 0.1730 0.1857 0.1894 14915TIP3 H2 1320 9.758 2.638 1.360 -1.7979 -2.1187 1.0222 14916TIP3 OH2 1321 6.264 4.982 11.164 0.3648 0.2051 0.6844 14916TIP3 H1 1322 6.354 4.994 11.136 -0.6419 1.0787 -2.5484 14916TIP3 H2 1323 6.224 5.069 11.155 -1.0126 -0.3347 1.2485 14917TIP3 OH2 1324 9.069 4.852 11.379 -0.4826 0.1366 0.0012 14917TIP3 H1 1325 9.105 4.787 11.319 -1.1026 0.2953 -0.5637 14917TIP3 H2 1326 9.144 4.881 11.431 0.9021 2.4427 -2.9216 14918TIP3 OH2 1327 6.957 10.280 2.056 -0.5581 0.1400 -0.1038 14918TIP3 H1 1328 7.035 10.235 2.026 -0.7633 -1.0633 1.0703 14918TIP3 H2 1329 6.885 10.223 2.032 -0.9656 0.5880 0.0323 14919TIP3 OH2 1330 11.114 9.286 2.095 0.7125 0.0931 -0.7468 14919TIP3 H1 1331 11.193 9.309 2.046 0.5459 -0.3214 -1.2193 14919TIP3 H2 1332 11.042 9.325 2.044 0.6276 0.7382 -0.1541 14920TIP3 OH2 1333 0.811 11.245 4.800 -0.5290 -0.1888 -0.6508 14920TIP3 H1 1334 0.900 11.268 4.827 0.2113 -1.3172 -1.9952 14920TIP3 H2 1335 0.759 11.324 4.817 0.5700 0.2663 0.7724 14921TIP3 OH2 1336 5.844 10.114 9.952 0.1385 0.3400 0.3883 14921TIP3 H1 1337 5.856 10.019 9.955 0.7242 0.3717 -0.6471 14921TIP3 H2 1338 5.849 10.141 10.044 -1.0262 -0.7300 0.7956 14922TIP3 OH2 1339 8.262 0.371 12.849 0.1908 0.6602 0.0036 14922TIP3 H1 1340 8.259 0.333 12.937 -3.0607 0.1236 -0.1955 14922TIP3 H2 1341 8.232 0.461 12.861 0.7784 0.9186 -0.4321 14923TIP3 OH2 1342 1.602 2.964 11.957 0.9591 -0.0864 -0.1298 14923TIP3 H1 1343 1.604 2.922 11.871 -0.9915 1.0107 -0.7666 14923TIP3 H2 1344 1.625 2.894 12.019 1.7482 -1.0472 -1.4657 14924TIP3 OH2 1345 4.611 5.696 2.758 0.5019 0.2200 0.8731 14924TIP3 H1 1346 4.644 5.611 2.729 0.8814 0.5358 0.3721 14924TIP3 H2 1347 4.517 5.692 2.741 0.5814 0.0559 0.4626 14925TIP3 OH2 1348 10.117 2.889 13.095 -0.3508 -0.2292 -0.4293 14925TIP3 H1 1349 10.171 2.968 13.105 -0.3842 -0.3048 0.4784 14925TIP3 H2 1350 10.027 2.921 13.096 -0.3422 -0.1946 -0.9414 14926TIP3 OH2 1351 6.019 2.710 12.334 0.1033 0.4799 -0.4203 14926TIP3 H1 1352 6.005 2.617 12.321 -0.3192 0.4918 -0.0656 14926TIP3 H2 1353 6.111 2.725 12.311 0.3014 -0.1037 -0.0188 14927TIP3 OH2 1354 6.689 7.018 9.911 0.3426 -0.1895 0.5289 14927TIP3 H1 1355 6.631 7.037 9.985 1.2535 0.0829 1.1954 14927TIP3 H2 1356 6.655 7.072 9.840 -2.0708 -2.3100 -0.0659 14928TIP3 OH2 1357 9.799 6.500 12.745 -0.4356 0.0799 -0.2515 14928TIP3 H1 1358 9.734 6.497 12.674 -0.7027 -0.3083 0.0009 14928TIP3 H2 1359 9.879 6.532 12.704 -1.0303 1.4624 -0.3728 14929TIP3 OH2 1360 7.616 5.290 12.073 -0.2851 0.1285 0.5828 14929TIP3 H1 1361 7.602 5.363 12.013 -0.9129 1.7763 2.6221 14929TIP3 H2 1362 7.701 5.254 12.048 -0.8836 0.1885 -1.7803 14930TIP3 OH2 1363 11.153 3.323 11.334 -0.1860 -0.0732 0.1618 14930TIP3 H1 1364 11.176 3.350 11.423 2.0496 -2.3348 0.3622 14930TIP3 H2 1365 11.091 3.251 11.346 0.1820 -0.4353 -0.0933 14931TIP3 OH2 1366 2.996 3.069 12.799 -0.0637 0.6159 -0.1065 14931TIP3 H1 1367 3.044 3.055 12.880 -1.8590 -0.5593 0.8239 14931TIP3 H2 1368 3.059 3.108 12.739 1.5267 0.7249 1.5909 14932TIP3 OH2 1369 5.157 5.040 11.882 -0.5066 0.2553 -0.0282 14932TIP3 H1 1370 5.219 5.085 11.940 -0.9132 -0.8260 1.3021 14932TIP3 H2 1371 5.205 4.965 11.849 -1.1258 -0.7195 1.1930 14933TIP3 OH2 1372 8.465 6.631 11.856 -0.0549 -0.2424 0.2157 14933TIP3 H1 1373 8.416 6.712 11.847 0.0930 0.0036 1.5223 14933TIP3 H2 1374 8.435 6.577 11.782 -1.2551 0.4181 0.1936 14934TIP3 OH2 1375 2.001 2.051 10.619 0.1190 0.3997 0.0865 14934TIP3 H1 1376 2.064 1.997 10.667 -0.3655 0.5462 0.9032 14934TIP3 H2 1377 2.017 2.030 10.527 1.5382 0.6326 0.2592 14935TIP3 OH2 1378 5.165 11.226 10.487 -0.0236 -0.4696 0.1777 14935TIP3 H1 1379 5.162 11.290 10.558 4.7529 0.1499 0.1344 14935TIP3 H2 1380 5.200 11.147 10.527 1.2985 -0.5875 -1.0903 14936TIP3 OH2 1381 6.010 9.220 10.389 -0.1117 -0.3077 -0.3911 14936TIP3 H1 1382 5.976 9.270 10.463 -0.6805 2.4076 -2.3504 14936TIP3 H2 1383 6.100 9.252 10.378 -0.3295 -0.0134 -1.4007 14937TIP3 OH2 1384 3.062 3.655 0.758 -0.1600 -0.5094 -0.6494 14937TIP3 H1 1385 3.016 3.593 0.701 -0.3263 0.4252 -1.5754 14937TIP3 H2 1386 2.997 3.722 0.779 -0.3033 -1.2167 1.2747 14938TIP3 OH2 1387 4.034 9.853 3.647 -0.0713 -0.0409 -0.6592 14938TIP3 H1 1388 4.000 9.881 3.562 0.4683 1.7648 -0.3300 14938TIP3 H2 1389 3.957 9.831 3.698 -0.6329 1.7295 -0.6822 14939TIP3 OH2 1390 9.532 4.170 13.105 -0.4764 0.2291 0.6036 14939TIP3 H1 1391 9.490 4.232 13.165 -0.7276 -0.0347 0.7074 14939TIP3 H2 1392 9.541 4.090 13.157 2.5123 0.9795 1.4601 14940TIP3 OH2 1393 3.496 1.437 9.800 -0.1540 0.7448 -0.0640 14940TIP3 H1 1394 3.523 1.431 9.708 3.2047 1.3306 0.7597 14940TIP3 H2 1395 3.529 1.523 9.828 0.2021 -0.0485 2.0594 14941TIP3 OH2 1396 4.080 2.430 1.126 0.0178 0.0278 -0.0333 14941TIP3 H1 1397 3.996 2.410 1.168 -0.1304 0.2100 -0.2419 14941TIP3 H2 1398 4.142 2.369 1.167 0.2821 1.4565 1.8349 14942TIP3 OH2 1399 10.775 10.110 13.468 -0.3260 0.5408 -0.1352 14942TIP3 H1 1400 10.697 10.057 13.459 0.1058 -0.4395 1.4080 14942TIP3 H2 1401 10.760 10.162 13.548 0.8793 -0.2468 0.6413 14943TIP3 OH2 1402 8.206 5.971 12.422 0.4445 -0.0834 0.4193 14943TIP3 H1 1403 8.191 5.884 12.385 -1.9358 -0.1453 1.3640 14943TIP3 H2 1404 8.298 5.971 12.447 0.4175 -2.4848 0.7168 14944TIP3 OH2 1405 11.574 0.929 13.430 0.2625 -0.2785 -0.1650 14944TIP3 H1 1406 11.485 0.902 13.411 0.1319 0.6985 -1.0556 14944TIP3 H2 1407 11.627 0.852 13.412 0.0101 0.1366 -3.4487 14945TIP3 OH2 1408 11.531 6.907 3.359 -0.1362 0.0369 -0.4596 14945TIP3 H1 1409 11.572 6.943 3.280 -1.2124 1.7445 -0.2996 14945TIP3 H2 1410 11.595 6.920 3.428 0.0270 0.4110 -0.6769 14946TIP3 OH2 1411 8.374 1.669 10.592 0.0705 0.5242 0.3923 14946TIP3 H1 1412 8.405 1.650 10.680 0.5768 0.2148 0.1468 14946TIP3 H2 1413 8.441 1.634 10.534 -0.6985 -0.1186 -0.1448 14947TIP3 OH2 1414 11.148 2.043 2.590 -0.4290 0.0009 0.4842 14947TIP3 H1 1415 11.222 2.103 2.591 -0.8950 0.6311 2.7735 14947TIP3 H2 1416 11.164 1.985 2.665 -0.9102 -1.5893 -0.6016 14948TIP3 OH2 1417 5.744 4.700 3.711 0.1979 0.2875 0.0391 14948TIP3 H1 1418 5.811 4.685 3.645 -0.3485 2.9616 -1.2529 14948TIP3 H2 1419 5.776 4.775 3.762 -0.8822 0.3215 0.7082 14949TIP3 OH2 1420 3.762 9.644 9.962 -0.1571 -0.1894 0.0053 14949TIP3 H1 1421 3.841 9.618 10.010 1.4661 2.9108 -0.6613 14949TIP3 H2 1422 3.690 9.620 10.019 1.3512 -1.6234 1.4214 14950TIP3 OH2 1423 4.000 1.777 1.573 -0.1477 0.4347 -0.2899 14950TIP3 H1 1424 3.979 1.728 1.493 0.8970 -0.7266 0.1150 14950TIP3 H2 1425 3.948 1.857 1.567 -1.6204 -0.5480 -1.1641 14951TIP3 OH2 1426 8.506 4.757 9.234 0.3699 -0.0989 0.3339 14951TIP3 H1 1427 8.478 4.677 9.189 0.8069 0.4293 -0.9266 14951TIP3 H2 1428 8.597 4.768 9.209 -0.4136 2.2889 -1.8681 14952TIP3 OH2 1429 0.292 4.845 10.017 -0.2383 0.6434 -0.3679 14952TIP3 H1 1430 0.371 4.895 9.994 0.1017 0.3827 0.2372 14952TIP3 H2 1431 0.309 4.757 9.985 -0.2646 0.5740 -0.1900 14953TIP3 OH2 1432 9.096 4.413 9.752 0.6448 -0.1809 0.1140 14953TIP3 H1 1433 9.147 4.333 9.764 -0.2534 -0.7689 0.0642 14953TIP3 H2 1434 9.005 4.385 9.757 0.2884 1.0911 1.8330 14954TIP3 OH2 1435 8.890 11.434 9.912 -0.1539 0.5866 0.1222 14954TIP3 H1 1436 8.884 11.404 10.003 1.3980 -0.0887 0.0339 14954TIP3 H2 1437 8.964 11.385 9.876 -0.2865 1.3944 -1.2955 14955TIP3 OH2 1438 6.421 11.558 1.058 -0.6824 -0.0765 0.5694 14955TIP3 H1 1439 6.389 11.481 1.105 0.0846 -0.8430 -0.1267 14955TIP3 H2 1440 6.435 11.528 0.969 -0.4308 0.8968 0.2662 14956TIP3 OH2 1441 6.720 4.342 0.777 -0.3541 0.0067 -0.5314 14956TIP3 H1 1442 6.729 4.423 0.826 -1.4142 -0.1870 0.0264 14956TIP3 H2 1443 6.804 4.297 0.788 -0.1401 0.5401 0.0611 14957TIP3 OH2 1444 10.152 8.153 4.271 0.2748 -0.1546 -0.0521 14957TIP3 H1 1445 10.132 8.060 4.255 1.0432 -0.4160 0.5025 14957TIP3 H2 1446 10.135 8.195 4.186 -0.3743 -0.7429 -0.2280 14958TIP3 OH2 1447 10.162 7.310 10.023 0.3376 -0.5468 0.0219 14958TIP3 H1 1448 10.080 7.283 9.982 1.0946 -0.8267 -1.3827 14958TIP3 H2 1449 10.145 7.399 10.056 -1.1231 -1.3567 1.6022 14959TIP3 OH2 1450 2.891 6.589 11.832 -0.0901 -0.6088 0.5125 14959TIP3 H1 1451 2.850 6.673 11.854 2.4028 0.3258 2.0384 14959TIP3 H2 1452 2.919 6.553 11.917 -0.4187 -2.6445 -0.1806 14960TIP3 OH2 1453 9.844 5.348 2.148 0.3332 0.0251 -0.3582 14960TIP3 H1 1454 9.939 5.333 2.148 0.2577 -0.4550 0.0633 14960TIP3 H2 1455 9.834 5.429 2.198 0.4830 -0.1800 0.0066 14961TIP3 OH2 1456 9.512 6.343 13.234 -0.2951 -0.3155 -0.2201 14961TIP3 H1 1457 9.531 6.252 13.255 -1.4505 -0.3137 0.9074 14961TIP3 H2 1458 9.557 6.358 13.150 0.1182 -1.8291 -0.2912 14962TIP3 OH2 1459 7.311 8.534 9.002 -0.3472 -0.1576 -0.6998 14962TIP3 H1 1460 7.226 8.566 9.033 -0.1239 0.0920 -0.3446 14962TIP3 H2 1461 7.300 8.525 8.907 -1.2035 -1.4309 -0.5002 14963TIP3 OH2 1462 9.738 9.285 8.640 0.3377 0.7364 -0.2730 14963TIP3 H1 1463 9.693 9.219 8.589 0.0128 2.2042 -1.9932 14963TIP3 H2 1464 9.799 9.326 8.579 1.3595 1.2609 1.0370 14964TIP3 OH2 1465 1.281 0.815 9.318 0.3432 -0.0581 0.6421 14964TIP3 H1 1466 1.332 0.850 9.391 0.6012 2.2907 -0.5791 14964TIP3 H2 1467 1.207 0.874 9.309 0.8546 0.3571 -1.6007 14965TIP3 OH2 1468 3.989 4.670 3.653 -0.6937 0.4892 0.4803 14965TIP3 H1 1469 3.970 4.586 3.613 0.2446 0.0446 0.9237 14965TIP3 H2 1470 3.960 4.661 3.744 0.4924 0.1919 0.8588 14966TIP3 OH2 1471 10.144 8.102 11.855 -0.2828 -0.6188 -0.3468 14966TIP3 H1 1472 10.205 8.029 11.841 1.6733 0.1605 3.0382 14966TIP3 H2 1473 10.177 8.172 11.800 2.2650 -0.1086 1.6448 14967TIP3 OH2 1474 0.067 2.381 11.298 0.1403 -0.6094 -0.4845 14967TIP3 H1 1475 0.042 2.356 11.210 1.5296 -1.7508 -0.5816 14967TIP3 H2 1476 0.119 2.461 11.287 2.9866 -2.4155 -1.0903 14968TIP3 OH2 1477 10.191 5.187 13.217 0.2585 -0.8301 -0.2076 14968TIP3 H1 1478 10.122 5.186 13.284 -0.1843 -0.9622 -0.6573 14968TIP3 H2 1479 10.237 5.103 13.229 0.7054 -0.5055 0.4534 14969TIP3 OH2 1480 4.572 10.198 9.545 0.4284 0.0375 0.0432 14969TIP3 H1 1481 4.667 10.192 9.550 0.5768 -0.1375 -2.1728 14969TIP3 H2 1482 4.555 10.256 9.470 -1.2068 0.0036 0.3375 14970TIP3 OH2 1483 9.016 8.453 0.731 -0.2681 -0.1998 0.2369 14970TIP3 H1 1484 9.000 8.480 0.821 -0.6370 1.9189 -0.3838 14970TIP3 H2 1485 8.949 8.499 0.680 0.4878 -0.6192 -1.2075 14971TIP3 OH2 1486 6.531 1.750 10.685 -0.7356 -0.3113 0.0656 14971TIP3 H1 1487 6.552 1.812 10.755 0.5587 0.1450 -0.6965 14971TIP3 H2 1488 6.599 1.684 10.690 -1.2564 -0.8724 -0.0865 14972TIP3 OH2 1489 8.215 8.676 11.697 -0.1044 -0.1049 -0.3443 14972TIP3 H1 1490 8.152 8.647 11.630 -0.5544 -0.0711 0.0558 14972TIP3 H2 1491 8.160 8.698 11.772 0.3479 0.4486 -0.1712 14973TIP3 OH2 1492 3.506 0.221 2.659 -0.7406 0.2264 -0.3004 14973TIP3 H1 1493 3.528 0.141 2.611 -0.6905 0.7183 -1.1247 14973TIP3 H2 1494 3.464 0.277 2.594 -1.2685 0.6635 0.3992 14974TIP3 OH2 1495 4.257 8.686 1.744 0.6457 0.1783 -0.1577 14974TIP3 H1 1496 4.334 8.742 1.742 -0.3224 1.5654 -2.7251 14974TIP3 H2 1497 4.275 8.617 1.680 0.4724 -0.5318 0.5435 14975TIP3 OH2 1498 4.117 2.813 12.486 -0.3344 -0.1028 0.5822 14975TIP3 H1 1499 4.199 2.763 12.485 -1.0488 -1.3305 0.2103 14975TIP3 H2 1500 4.144 2.904 12.473 0.9904 -0.4243 0.8661 14976TIP3 OH2 1501 8.875 7.024 1.996 -0.1188 0.4380 -0.2927 14976TIP3 H1 1502 8.869 7.099 2.055 -1.6093 -1.8876 2.8038 14976TIP3 H2 1503 8.943 6.969 2.033 -1.2863 -1.2369 -0.5005 14977TIP3 OH2 1504 8.768 1.630 3.362 0.2287 0.8454 -0.0519 14977TIP3 H1 1505 8.772 1.631 3.458 1.7991 -0.4388 -0.0650 14977TIP3 H2 1506 8.697 1.691 3.341 0.3557 1.7597 1.8918 14978TIP3 OH2 1507 7.402 6.728 2.342 0.6554 0.0956 -0.1066 14978TIP3 H1 1508 7.392 6.756 2.251 3.0038 0.0608 -0.4364 14978TIP3 H2 1509 7.409 6.809 2.392 -1.3404 0.1299 0.1912 14979TIP3 OH2 1510 8.637 1.669 2.911 -0.1379 0.3663 0.6820 14979TIP3 H1 1511 8.645 1.615 2.833 -1.1336 0.8138 0.2563 14979TIP3 H2 1512 8.706 1.637 2.969 0.1272 -0.4799 -0.0733 14980TIP3 OH2 1513 2.918 6.912 10.543 -0.4735 -0.2317 1.1849 14980TIP3 H1 1514 2.908 6.882 10.634 2.7627 -0.2000 1.6674 14980TIP3 H2 1515 2.942 6.833 10.495 1.1734 0.3059 1.0714 14981TIP3 OH2 1516 11.088 8.875 12.491 -0.0791 -0.0484 -0.5307 14981TIP3 H1 1517 11.143 8.798 12.509 -0.7131 -0.1232 1.3426 14981TIP3 H2 1518 11.150 8.942 12.461 0.9762 -0.3561 0.8309 14982TIP3 OH2 1519 5.677 7.863 9.851 -0.5844 0.0893 -0.4362 14982TIP3 H1 1520 5.694 7.938 9.908 -2.3035 0.6220 -0.5845 14982TIP3 H2 1521 5.707 7.892 9.765 1.6263 -0.5644 0.0452 14983TIP3 OH2 1522 10.047 9.492 11.593 -0.1192 -0.5805 0.0220 14983TIP3 H1 1523 10.102 9.527 11.523 -2.1239 -0.9633 -1.8247 14983TIP3 H2 1524 10.032 9.567 11.651 4.1029 -0.9350 1.9671 14984TIP3 OH2 1525 8.221 8.903 12.090 0.1737 0.3884 -0.2581 14984TIP3 H1 1526 8.225 8.943 12.177 -1.5716 1.5500 -0.6824 14984TIP3 H2 1527 8.298 8.937 12.044 0.7911 0.2172 0.6157 14985TIP3 OH2 1528 2.360 9.652 2.161 -0.3337 0.3664 -0.3212 14985TIP3 H1 1529 2.437 9.707 2.174 0.4785 -0.5623 -1.1264 14985TIP3 H2 1530 2.391 9.576 2.112 -1.4525 -0.7755 0.6562 14986TIP3 OH2 1531 1.696 6.772 11.741 0.4264 0.5290 -0.2678 14986TIP3 H1 1532 1.767 6.769 11.804 -1.0573 -2.2740 1.4608 14986TIP3 H2 1533 1.623 6.810 11.788 -0.1345 0.3212 -0.9469 14987TIP3 OH2 1534 5.832 0.849 0.977 0.4675 -0.2430 0.0493 14987TIP3 H1 1535 5.756 0.814 1.024 -0.4724 0.7751 -0.6771 14987TIP3 H2 1536 5.843 0.791 0.902 0.4272 -0.3909 0.1555 14988TIP3 OH2 1537 0.564 6.760 8.514 0.1911 -0.4518 0.5754 14988TIP3 H1 1538 0.616 6.775 8.436 -3.5528 1.6989 -1.8181 14988TIP3 H2 1539 0.628 6.752 8.585 3.6901 1.5062 -2.0710 14989TIP3 OH2 1540 8.574 5.786 13.515 -0.0072 -0.1539 -0.3129 14989TIP3 H1 1541 8.508 5.796 13.583 1.0876 -0.9140 0.9037 14989TIP3 H2 1542 8.654 5.824 13.553 0.6269 -0.5961 -1.1596 14990TIP3 OH2 1543 3.450 1.590 0.917 0.7635 -0.2612 0.0810 14990TIP3 H1 1544 3.427 1.608 1.008 0.7078 -0.0158 0.0189 14990TIP3 H2 1545 3.466 1.676 0.879 1.1672 -0.3904 -0.0415 14991TIP3 OH2 1546 8.558 10.744 0.147 0.1651 -0.6011 0.0310 14991TIP3 H1 1547 8.550 10.805 0.220 0.5435 0.5408 -0.8388 14991TIP3 H2 1548 8.618 10.677 0.178 -0.7546 -0.8843 1.2349 14992TIP3 OH2 1549 9.955 10.038 0.751 -0.0837 0.4153 -0.8758 14992TIP3 H1 1550 9.945 10.013 0.659 0.7720 -0.8667 -0.6627 14992TIP3 H2 1551 9.903 10.117 0.761 0.3314 0.9540 -2.6210 14993TIP3 OH2 1552 4.917 0.089 10.180 0.5570 -0.0155 -0.0010 14993TIP3 H1 1553 4.986 0.117 10.240 0.0870 -0.2903 0.6874 14993TIP3 H2 1554 4.869 0.169 10.160 -0.3708 -0.1838 1.4248 14994TIP3 OH2 1555 0.562 7.811 8.736 -0.1056 0.6360 0.4048 14994TIP3 H1 1556 0.478 7.845 8.766 -0.1705 -0.2108 1.2168 14994TIP3 H2 1557 0.618 7.810 8.814 0.2523 -0.0173 0.1550 14995TIP3 OH2 1558 2.680 2.052 12.127 0.3214 0.2717 0.2744 14995TIP3 H1 1559 2.613 2.120 12.129 -0.1759 -0.1215 -1.5928 14995TIP3 H2 1560 2.699 2.034 12.219 -1.5664 0.9543 0.8284 14996TIP3 OH2 1561 1.862 8.088 3.838 0.1168 -0.0401 0.4318 14996TIP3 H1 1562 1.810 8.040 3.903 -1.7487 1.8118 0.3910 14996TIP3 H2 1563 1.797 8.129 3.781 1.6506 1.6677 -0.1576 14997TIP3 OH2 1564 8.476 5.315 10.960 0.8469 -0.3203 0.1072 14997TIP3 H1 1565 8.392 5.308 10.914 0.6787 2.9378 -0.2840 14997TIP3 H2 1566 8.463 5.266 11.041 -1.4422 0.0805 0.0487 14998TIP3 OH2 1567 1.583 2.739 12.699 0.7074 0.2162 0.2792 14998TIP3 H1 1568 1.634 2.818 12.718 0.0355 0.7721 -0.1627 14998TIP3 H2 1569 1.498 2.772 12.670 1.0829 -0.5850 -2.0111 14999TIP3 OH2 1570 8.925 0.032 0.021 0.4544 0.3649 -0.4223 14999TIP3 H1 1571 8.914 0.066 0.110 1.0281 -0.0322 -0.1894 14999TIP3 H2 1572 8.974 -0.049 0.033 -1.8737 -1.1994 -0.8387 15000TIP3 OH2 1573 2.725 0.331 2.803 0.2929 0.1804 -0.3372 15000TIP3 H1 1574 2.673 0.337 2.883 0.3490 0.8686 -0.3485 15000TIP3 H2 1575 2.718 0.418 2.763 0.2410 -0.1648 -1.0967 15001TIP3 OH2 1576 5.860 5.291 3.523 0.0513 0.2846 -0.4446 15001TIP3 H1 1577 5.775 5.295 3.478 0.4858 1.0703 -1.2476 15001TIP3 H2 1578 5.854 5.215 3.580 -1.1775 0.3031 -0.5261 15002TIP3 OH2 1579 1.275 2.813 2.578 0.1894 -0.4130 0.4095 15002TIP3 H1 1580 1.245 2.746 2.517 1.1463 -0.3796 -0.1091 15002TIP3 H2 1581 1.197 2.867 2.594 -0.1240 -0.5410 -0.6179 15003TIP3 OH2 1582 1.601 10.653 13.208 0.3465 -0.1673 -0.4302 15003TIP3 H1 1583 1.545 10.718 13.251 -1.0171 -0.4308 -1.7318 15003TIP3 H2 1584 1.689 10.673 13.240 -0.3571 0.8401 0.9792 15004TIP3 OH2 1585 1.536 0.385 3.237 -0.2632 -0.0849 -0.0088 15004TIP3 H1 1586 1.617 0.390 3.288 0.5378 0.0082 -1.2451 15004TIP3 H2 1587 1.502 0.297 3.254 -0.2792 0.1265 1.0712 15005TIP3 OH2 1588 3.059 1.338 11.346 -0.4124 -0.4371 -0.7037 15005TIP3 H1 1589 3.012 1.389 11.411 0.7950 -0.8693 0.5512 15005TIP3 H2 1590 3.004 1.261 11.331 -0.8156 -0.2131 -0.3986 15006TIP3 OH2 1591 0.153 1.914 0.728 0.1675 0.0046 0.2940 15006TIP3 H1 1592 0.074 1.876 0.689 0.3326 -0.4768 0.4179 15006TIP3 H2 1593 0.172 1.857 0.803 -0.3128 1.0758 1.2783 15007TIP3 OH2 1594 11.123 4.755 13.006 0.7084 -0.1407 0.2016 15007TIP3 H1 1595 11.163 4.726 13.088 -0.9026 0.8078 1.3732 15007TIP3 H2 1596 11.108 4.674 12.957 0.4655 -0.8600 1.4331 15008TIP3 OH2 1597 7.725 1.254 1.880 -0.0048 -0.5935 0.0053 15008TIP3 H1 1598 7.757 1.173 1.840 -2.6738 -1.4200 -0.6426 15008TIP3 H2 1599 7.788 1.321 1.852 2.6352 -2.4564 1.0775 15009TIP3 OH2 1600 3.856 2.283 12.380 0.2054 0.3097 0.0501 15009TIP3 H1 1601 3.776 2.253 12.338 0.7789 0.9728 -1.5803 15009TIP3 H2 1602 3.829 2.360 12.430 -0.3820 -0.1801 0.5091 15010TIP3 OH2 1603 2.128 6.906 0.460 -0.3957 0.0366 -0.1263 15010TIP3 H1 1604 2.053 6.926 0.515 0.9435 0.9380 1.4452 15010TIP3 H2 1605 2.145 6.813 0.475 0.0186 0.2950 1.0966 15011TIP3 OH2 1606 1.722 2.206 0.625 -0.2714 -0.0163 0.5395 15011TIP3 H1 1607 1.760 2.133 0.575 0.0147 0.3607 0.1972 15011TIP3 H2 1608 1.793 2.236 0.681 1.0422 2.6855 -2.2689 15012TIP3 OH2 1609 6.966 9.979 3.358 0.1288 0.3045 0.0511 15012TIP3 H1 1610 6.922 10.058 3.327 0.1214 -0.4308 -1.9254 15012TIP3 H2 1611 6.940 9.972 3.450 -1.8795 1.2484 -0.3840 15013TIP3 OH2 1612 2.793 7.490 9.630 0.1117 0.1372 0.1252 15013TIP3 H1 1613 2.867 7.549 9.639 -0.4442 0.7690 0.6015 15013TIP3 H2 1614 2.729 7.520 9.695 -0.4991 -0.4963 -0.1637 15014TIP3 OH2 1615 10.266 6.705 1.640 -0.2794 -0.5034 0.0045 15014TIP3 H1 1616 10.359 6.693 1.623 -0.4325 -0.7056 -0.6943 15014TIP3 H2 1617 10.227 6.619 1.626 -0.7617 -0.1361 -0.9964 15015TIP3 OH2 1618 0.752 7.370 0.150 -0.1135 0.0264 0.1863 15015TIP3 H1 1619 0.732 7.373 0.056 0.3038 -0.7437 0.0672 15015TIP3 H2 1620 0.805 7.448 0.165 0.0831 -0.0125 -0.2801 15016TIP3 OH2 1621 8.334 10.489 9.899 0.3632 -0.5366 0.0587 15016TIP3 H1 1622 8.378 10.573 9.907 -0.9286 0.0310 2.2868 15016TIP3 H2 1623 8.251 10.509 9.856 0.5078 -0.8680 -0.3840 15017TIP3 OH2 1624 6.207 3.331 11.340 -0.2221 0.1144 0.1144 15017TIP3 H1 1625 6.254 3.260 11.384 0.7043 0.4072 -0.3768 15017TIP3 H2 1626 6.182 3.296 11.255 0.3046 0.3961 -0.1605 15018TIP3 OH2 1627 0.424 6.984 11.240 -0.0670 0.3085 -0.0807 15018TIP3 H1 1628 0.369 7.050 11.282 -0.1850 0.1457 0.0231 15018TIP3 H2 1629 0.375 6.958 11.163 -0.3149 -0.1120 0.2152 15019TIP3 OH2 1630 2.863 3.979 0.396 -0.6927 0.0582 -0.1307 15019TIP3 H1 1631 2.888 4.008 0.308 -0.1011 -2.0417 -0.7308 15019TIP3 H2 1632 2.887 4.052 0.453 -1.7284 1.7628 -1.7518 15020TIP3 OH2 1633 3.243 5.403 13.001 -0.4398 0.0508 0.0252 15020TIP3 H1 1634 3.152 5.402 13.031 0.1328 -1.1481 1.9240 15020TIP3 H2 1635 3.256 5.319 12.958 0.2222 -0.6113 1.4329 15021TIP3 OH2 1636 1.433 2.943 2.288 -0.2805 -0.3929 0.2920 15021TIP3 H1 1637 1.349 2.983 2.266 -0.6032 -1.4713 -0.5373 15021TIP3 H2 1638 1.452 2.973 2.376 -1.2842 0.2865 0.2871 15022TIP3 OH2 1639 0.113 2.552 12.325 0.7995 -0.7720 0.3172 15022TIP3 H1 1640 0.171 2.628 12.331 0.8797 -0.8084 -0.0030 15022TIP3 H2 1641 0.159 2.483 12.372 1.2398 -0.9413 -0.3639 15023TIP3 OH2 1642 1.916 0.219 0.123 0.5430 0.2607 -0.4571 15023TIP3 H1 1643 1.830 0.177 0.115 0.7336 -0.2854 0.2641 15023TIP3 H2 1644 1.972 0.153 0.163 1.0129 1.0046 0.1438 15024TIP3 OH2 1645 2.816 10.576 10.170 0.0920 0.0336 -0.1142 15024TIP3 H1 1646 2.874 10.552 10.242 -0.6914 -0.8576 0.2479 15024TIP3 H2 1647 2.735 10.605 10.213 0.1858 1.0873 -0.6111 15025TIP3 OH2 1648 1.150 10.681 0.194 -0.7545 -0.0296 0.0014 15025TIP3 H1 1649 1.062 10.694 0.230 -0.8560 -1.3217 0.2459 15025TIP3 H2 1650 1.160 10.753 0.131 -2.8019 -0.9853 -1.5578 15026TIP3 OH2 1651 1.754 9.468 0.305 -0.0686 -0.4443 -0.2528 15026TIP3 H1 1652 1.792 9.524 0.374 0.6454 -1.7528 0.4508 15026TIP3 H2 1653 1.700 9.528 0.254 2.3880 1.4194 -0.8894 15027TIP3 OH2 1654 10.286 11.433 11.922 -0.3856 -0.3122 0.1277 15027TIP3 H1 1655 10.326 11.376 11.856 0.0742 0.1339 0.0105 15027TIP3 H2 1656 10.359 11.485 11.956 -0.6491 -0.4247 0.8800 15028TIP3 OH2 1657 8.073 5.458 0.409 0.6582 0.6995 -0.2249 15028TIP3 H1 1658 8.117 5.397 0.467 -2.1055 -0.5820 0.7180 15028TIP3 H2 1659 8.063 5.409 0.327 0.6736 0.8155 -0.2950 15029TIP3 OH2 1660 2.052 4.527 2.465 0.1384 0.0750 0.0929 15029TIP3 H1 1661 1.975 4.540 2.410 0.1830 -0.3680 -0.0742 15029TIP3 H2 1662 2.083 4.440 2.443 0.5987 0.1907 0.2738 15030TIP3 OH2 1663 5.336 8.969 12.151 0.4548 -0.1471 -0.1421 15030TIP3 H1 1664 5.407 9.015 12.105 1.3786 0.4560 1.7969 15030TIP3 H2 1665 5.259 9.023 12.135 1.0634 0.8531 0.2094 15031TIP3 OH2 1666 1.496 5.639 8.886 -0.3505 0.4001 0.4952 15031TIP3 H1 1667 1.535 5.591 8.959 -0.2121 -0.2959 -0.0199 15031TIP3 H2 1668 1.543 5.723 8.885 0.2202 0.0931 0.6984 15032TIP3 OH2 1669 9.336 9.583 11.930 -0.2008 -0.1826 -0.1668 15032TIP3 H1 1670 9.432 9.586 11.927 -0.2401 0.5698 -0.7865 15032TIP3 H2 1671 9.316 9.563 12.022 0.5541 -0.9953 -0.1579 15033TIP3 OH2 1672 6.589 10.746 11.513 -0.2117 -0.2131 -0.3219 15033TIP3 H1 1673 6.540 10.817 11.472 -0.0139 -1.0639 -2.1025 15033TIP3 H2 1674 6.531 10.670 11.507 0.1449 -0.5446 0.2941 15034TIP3 OH2 1675 3.718 5.569 11.267 -0.4224 -0.2396 0.0407 15034TIP3 H1 1676 3.784 5.543 11.203 0.2372 0.0580 0.5840 15034TIP3 H2 1677 3.672 5.488 11.289 0.2725 -0.5909 0.2217 15035TIP3 OH2 1678 2.121 6.620 12.311 -0.6418 0.1775 0.4418 15035TIP3 H1 1679 2.101 6.713 12.299 -0.2252 0.4466 1.7531 15035TIP3 H2 1680 2.122 6.608 12.405 0.2570 -0.9641 0.2946 15036TIP3 OH2 1681 8.184 9.910 1.101 0.0792 -0.2518 0.2311 15036TIP3 H1 1682 8.225 9.987 1.062 -0.0215 1.1601 2.6870 15036TIP3 H2 1683 8.224 9.903 1.188 -1.0600 -2.0330 0.6687 15037TIP3 OH2 1684 9.615 2.225 10.845 0.5651 -0.0188 -0.8843 15037TIP3 H1 1685 9.589 2.181 10.765 -1.2732 -2.0581 0.7101 15037TIP3 H2 1686 9.534 2.259 10.882 1.5458 2.1193 -0.5113 15038TIP3 OH2 1687 8.978 7.871 2.156 -0.3289 -0.5665 0.6904 15038TIP3 H1 1688 9.073 7.868 2.157 -0.1720 2.2421 2.1459 15038TIP3 H2 1689 8.955 7.885 2.065 0.6850 -0.5623 0.4242 15039TIP3 OH2 1690 3.301 10.607 8.993 -0.2570 0.0904 -0.2254 15039TIP3 H1 1691 3.333 10.548 8.925 0.3052 1.2729 -1.0284 15039TIP3 H2 1692 3.208 10.588 8.999 -0.2007 -0.4489 -0.8976 15040TIP3 OH2 1693 0.777 10.481 10.326 -0.0400 0.5507 -0.0191 15040TIP3 H1 1694 0.742 10.499 10.413 -1.9637 -2.3106 -0.0967 15040TIP3 H2 1695 0.839 10.409 10.339 0.2230 0.5930 -0.9509 15041TIP3 OH2 1696 10.675 9.493 2.536 0.0861 -0.1437 -0.3220 15041TIP3 H1 1697 10.667 9.403 2.568 -0.2543 0.2608 0.7610 15041TIP3 H2 1698 10.753 9.491 2.481 -0.1187 -1.1819 -0.6076 15042TIP3 OH2 1699 0.076 6.856 12.709 0.4509 -0.5478 -0.1690 15042TIP3 H1 1700 0.092 6.938 12.663 3.3153 0.8888 2.9807 15042TIP3 H2 1701 0.004 6.877 12.770 1.6173 -0.0506 1.0988 15043TIP3 OH2 1702 0.097 9.643 3.765 -0.3481 -0.1830 0.6524 15043TIP3 H1 1703 0.018 9.670 3.718 0.5490 -0.9049 -1.3881 15043TIP3 H2 1704 0.063 9.605 3.847 -1.8532 2.7315 1.5195 15044TIP3 OH2 1705 8.992 3.179 0.388 -0.4773 -0.0403 -0.4441 15044TIP3 H1 1706 8.960 3.095 0.419 -1.7953 0.2588 -0.9169 15044TIP3 H2 1707 9.087 3.174 0.399 -0.7561 -0.1831 2.9775 15045TIP3 OH2 1708 5.512 6.140 3.027 0.2517 0.3722 0.1319 15045TIP3 H1 1709 5.551 6.227 3.022 -2.3903 1.5815 -3.2359 15045TIP3 H2 1710 5.525 6.103 2.939 -2.5851 -0.6873 0.0469 15046TIP3 OH2 1711 6.988 10.256 12.941 -0.0818 -0.0823 -0.2360 15046TIP3 H1 1712 7.012 10.270 12.849 0.3943 -0.0080 -0.1043 15046TIP3 H2 1713 6.904 10.301 12.951 0.2505 0.5960 -0.4342 15047TIP3 OH2 1714 6.820 3.516 12.673 0.3815 -0.1143 0.0269 15047TIP3 H1 1715 6.726 3.521 12.694 0.4165 -0.0450 0.1685 15047TIP3 H2 1716 6.823 3.518 12.577 0.1427 -1.7393 -0.0447 15048TIP3 OH2 1717 5.108 9.696 1.485 -0.5334 0.0912 -0.2001 15048TIP3 H1 1718 5.109 9.602 1.504 0.9938 -0.2267 -1.6073 15048TIP3 H2 1719 5.168 9.735 1.549 -0.9644 0.0716 0.2162 15049TIP3 OH2 1720 0.440 7.784 9.946 -0.3715 -0.1545 -0.9188 15049TIP3 H1 1721 0.478 7.787 10.034 0.3677 1.6849 -1.2564 15049TIP3 H2 1722 0.349 7.812 9.957 -0.3530 -0.1851 -0.6996 15050TIP3 OH2 1723 6.081 9.514 11.451 -0.3363 0.2514 -0.0905 15050TIP3 H1 1724 6.043 9.498 11.537 -1.5661 1.7363 -0.3105 15050TIP3 H2 1725 6.172 9.536 11.468 -0.1646 -1.0165 0.6759 15051TIP3 OH2 1726 0.164 10.740 4.297 -0.1494 -0.2965 0.0198 15051TIP3 H1 1727 0.121 10.681 4.360 -1.7563 -1.7980 -2.3175 15051TIP3 H2 1728 0.099 10.808 4.281 1.1792 1.4691 1.6592 15052TIP3 OH2 1729 2.120 5.111 9.710 -0.1476 0.1009 0.6759 15052TIP3 H1 1730 2.193 5.117 9.772 -0.0790 0.1120 0.5946 15052TIP3 H2 1731 2.063 5.184 9.733 -0.6161 -0.4715 1.3564 15053TIP3 OH2 1732 3.478 7.961 13.395 0.3900 0.4187 -0.1976 15053TIP3 H1 1733 3.472 8.051 13.364 0.0784 0.1833 -0.8356 15053TIP3 H2 1734 3.511 7.969 13.485 0.9224 1.1311 -0.4449 15054TIP3 OH2 1735 6.689 5.078 1.189 -0.4384 -0.3459 0.1636 15054TIP3 H1 1736 6.736 5.161 1.195 0.1377 -0.5703 -0.9582 15054TIP3 H2 1737 6.622 5.093 1.122 -0.6280 -0.6536 0.2815 15055TIP3 OH2 1738 8.311 2.309 11.053 0.0787 0.7090 0.1257 15055TIP3 H1 1739 8.365 2.308 11.132 -0.0873 -0.0872 0.2398 15055TIP3 H2 1740 8.223 2.331 11.085 0.2394 1.5429 0.0025 15056TIP3 OH2 1741 7.784 9.983 2.645 0.1041 -0.0373 -0.0608 15056TIP3 H1 1742 7.867 10.002 2.600 0.2751 0.5856 0.5048 15056TIP3 H2 1743 7.724 10.051 2.615 0.1788 0.2994 0.5367 15057TIP3 OH2 1744 9.118 9.196 2.748 0.2951 -0.2275 0.7968 15057TIP3 H1 1745 9.029 9.183 2.716 0.8062 -0.1163 -0.7174 15057TIP3 H2 1746 9.156 9.108 2.750 -0.2672 -0.4784 2.8443 15058TIP3 OH2 1747 8.255 6.268 9.801 0.4548 0.1725 0.4018 15058TIP3 H1 1748 8.224 6.281 9.711 0.7630 1.2360 0.4271 15058TIP3 H2 1749 8.177 6.242 9.850 -0.2638 1.9249 0.2887 15059TIP3 OH2 1750 9.077 10.274 12.836 0.4208 -0.3011 -0.2006 15059TIP3 H1 1751 9.117 10.345 12.786 -2.5041 0.3042 -1.9422 15059TIP3 H2 1752 9.031 10.317 12.907 -0.7330 -0.4481 -0.8205 15060TIP3 OH2 1753 0.660 10.485 9.373 0.3725 0.4297 0.5620 15060TIP3 H1 1754 0.643 10.578 9.389 0.6709 0.7866 -1.0471 15060TIP3 H2 1755 0.743 10.468 9.417 -0.1977 0.6276 1.7746 15061TIP3 OH2 1756 0.302 4.021 2.671 0.4852 -0.2559 0.2224 15061TIP3 H1 1757 0.297 3.934 2.710 0.5599 -0.3699 -0.0234 15061TIP3 H2 1758 0.234 4.021 2.604 0.4212 -0.0917 0.2868 15062TIP3 OH2 1759 5.725 4.351 4.745 -0.5251 -0.8025 -0.0344 15062TIP3 H1 1760 5.818 4.362 4.764 -0.8591 0.4707 1.0377 15062TIP3 H2 1761 5.682 4.421 4.795 -2.0749 -1.4855 -0.3518 15063TIP3 OH2 1762 6.552 7.684 12.136 -0.3544 0.3251 0.6530 15063TIP3 H1 1763 6.544 7.770 12.095 0.4360 -0.0388 -0.2981 15063TIP3 H2 1764 6.610 7.635 12.078 -1.6854 -1.2375 0.5643 15064TIP3 OH2 1765 10.169 7.416 12.793 -0.3312 -0.0565 -0.5850 15064TIP3 H1 1766 10.125 7.396 12.876 0.0982 -1.3668 -0.6521 15064TIP3 H2 1767 10.135 7.351 12.732 0.3817 0.0412 -1.0948 15065TIP3 OH2 1768 7.943 6.647 9.628 0.0932 0.5128 -0.3627 15065TIP3 H1 1769 7.901 6.707 9.690 -1.3526 0.1224 -0.9096 15065TIP3 H2 1770 7.901 6.667 9.544 0.2461 -0.6310 -0.7245 15066TIP3 OH2 1771 10.174 10.331 0.827 -0.3433 -0.0418 0.2624 15066TIP3 H1 1772 10.128 10.397 0.879 0.4725 1.1889 -0.5225 15066TIP3 H2 1773 10.138 10.341 0.739 0.4491 0.0194 -0.0667 15067TIP3 OH2 1774 0.143 6.317 3.389 0.2048 -0.1843 -0.5737 15067TIP3 H1 1775 0.217 6.264 3.360 1.4313 1.0300 0.1865 15067TIP3 H2 1776 0.183 6.387 3.441 -1.6412 -0.6001 1.5476 15068TIP3 OH2 1777 1.182 6.002 12.333 -0.0095 0.3410 -0.5911 15068TIP3 H1 1778 1.098 6.048 12.330 -0.6220 -0.7057 0.0840 15068TIP3 H2 1779 1.159 5.909 12.326 1.2757 0.1396 -3.1281 15069TIP3 OH2 1780 4.512 7.000 11.244 0.2686 0.4676 0.0556 15069TIP3 H1 1781 4.477 7.001 11.333 -0.9500 -2.1274 -0.3007 15069TIP3 H2 1782 4.604 6.978 11.255 -0.0170 -0.4931 0.6764 15070TIP3 OH2 1783 1.175 4.492 0.961 -0.4187 0.0635 -0.2258 15070TIP3 H1 1784 1.220 4.408 0.964 -0.7552 -0.0872 0.9238 15070TIP3 H2 1785 1.189 4.523 0.871 0.0859 -1.0015 -0.5334 15071TIP3 OH2 1786 10.675 -0.013 8.481 -0.7050 0.0499 0.7824 15071TIP3 H1 1787 10.605 -0.050 8.535 -1.6514 -0.8509 -0.9792 15071TIP3 H2 1788 10.638 0.068 8.445 0.2636 1.1630 2.1590 15072TIP3 OH2 1789 0.272 8.902 2.729 -0.4027 0.2721 -0.1922 15072TIP3 H1 1790 0.337 8.924 2.663 0.5000 1.2327 0.9683 15072TIP3 H2 1791 0.281 8.807 2.741 -1.8339 -0.2716 -2.6693 15073TIP3 OH2 1792 10.131 4.642 12.158 -0.5333 -0.3974 0.0550 15073TIP3 H1 1793 10.132 4.670 12.250 1.5077 -0.6031 0.1464 15073TIP3 H2 1794 10.155 4.721 12.109 0.8783 -0.8579 -0.0505 15074TIP3 OH2 1795 1.446 7.875 12.238 0.5193 -0.2970 -0.3077 15074TIP3 H1 1796 1.491 7.830 12.166 -1.1270 -2.8229 0.0759 15074TIP3 H2 1797 1.472 7.827 12.317 -0.9901 -0.3832 0.1857 15075TIP3 OH2 1798 9.292 3.781 10.118 -0.4120 0.5783 -0.0557 15075TIP3 H1 1799 9.320 3.868 10.149 0.0459 0.3808 0.0917 15075TIP3 H2 1800 9.315 3.781 10.025 -0.5899 0.6839 -0.1005 15076TIP3 OH2 1801 8.270 9.171 8.613 -0.2145 0.5150 0.1750 15076TIP3 H1 1802 8.322 9.246 8.586 -0.5160 1.9263 3.0832 15076TIP3 H2 1803 8.193 9.209 8.655 -1.2372 -1.4542 0.2003 15077TIP3 OH2 1804 11.349 1.142 9.499 -0.4100 0.2389 0.5949 15077TIP3 H1 1805 11.441 1.166 9.513 -0.3306 -0.9335 2.3633 15077TIP3 H2 1806 11.302 1.225 9.502 0.4957 0.7680 0.5032 15078TIP3 OH2 1807 5.996 1.024 2.563 -0.4306 0.4110 0.0797 15078TIP3 H1 1808 6.002 0.929 2.557 0.4518 0.5411 -1.4812 15078TIP3 H2 1809 5.982 1.054 2.473 0.5319 1.8303 0.3715 15079TIP3 OH2 1810 9.248 4.737 10.067 0.6410 0.1112 -0.0075 15079TIP3 H1 1811 9.300 4.818 10.069 1.8883 -0.5858 -1.6035 15079TIP3 H2 1812 9.157 4.767 10.068 1.0720 1.4927 0.3154 15080TIP3 OH2 1813 9.882 1.037 2.096 -0.6968 0.7942 0.3610 15080TIP3 H1 1814 9.962 1.006 2.053 -0.9788 1.0754 -0.3855 15080TIP3 H2 1815 9.897 1.023 2.189 -1.6292 -3.6341 0.0606 15081TIP3 OH2 1816 3.707 7.430 1.130 -0.1963 -0.2805 0.0014 15081TIP3 H1 1817 3.789 7.433 1.178 0.2846 0.7900 -0.8511 15081TIP3 H2 1818 3.645 7.387 1.190 0.2192 1.5327 1.8033 15082TIP3 OH2 1819 2.731 6.414 0.155 0.1844 0.3333 0.3259 15082TIP3 H1 1820 2.741 6.320 0.143 0.0502 0.4591 -0.8373 15082TIP3 H2 1821 2.697 6.423 0.244 -0.2186 -0.7426 0.2941 15083TIP3 OH2 1822 0.982 4.943 2.668 0.3211 -0.7173 -0.0295 15083TIP3 H1 1823 1.066 4.903 2.690 0.0783 -1.9942 -1.2508 15083TIP3 H2 1824 1.005 5.019 2.615 0.7092 -1.1206 -0.4477 15084TIP3 OH2 1825 9.165 8.864 11.985 -0.0847 0.1779 0.4049 15084TIP3 H1 1826 9.147 8.919 11.910 0.5024 0.6947 0.6356 15084TIP3 H2 1827 9.096 8.798 11.984 -0.4667 0.5838 -0.1935 15085TIP3 OH2 1828 11.047 9.761 12.093 0.2353 0.0785 0.1476 15085TIP3 H1 1829 11.018 9.814 12.168 2.0991 1.7503 -0.2366 15085TIP3 H2 1830 11.057 9.823 12.022 1.4007 -0.9855 -0.6616 15086TIP3 OH2 1831 9.541 8.120 12.038 0.2893 -0.3904 -0.1329 15086TIP3 H1 1832 9.475 8.164 11.985 0.5798 2.6944 1.8256 15086TIP3 H2 1833 9.625 8.149 12.001 0.4848 0.9315 1.2645 15087TIP3 OH2 1834 8.656 10.521 13.401 -0.0396 0.0007 0.4273 15087TIP3 H1 1835 8.670 10.549 13.310 -2.1159 -2.0318 -0.6173 15087TIP3 H2 1836 8.578 10.569 13.428 0.4351 0.4164 1.0813 15088TIP3 OH2 1837 10.168 9.989 10.840 -0.1162 0.0674 0.1457 15088TIP3 H1 1838 10.095 9.940 10.879 0.7004 -1.1926 0.1714 15088TIP3 H2 1839 10.188 10.057 10.904 0.2997 -1.0974 1.3069 15089TIP3 OH2 1840 4.982 2.379 0.259 0.8911 -0.4134 0.0704 15089TIP3 H1 1841 4.888 2.384 0.239 0.5642 0.2039 1.6891 15089TIP3 H2 1842 4.989 2.403 0.351 2.6578 -0.4305 -0.0283 15090TIP3 OH2 1843 10.375 7.990 8.680 -0.6276 -0.6591 -0.2431 15090TIP3 H1 1844 10.457 8.033 8.702 -0.7287 -1.3997 1.8526 15090TIP3 H2 1845 10.347 8.031 8.598 1.9291 -0.5942 -1.1390 15091TIP3 OH2 1846 1.921 4.464 12.008 0.5564 -0.2981 -0.2767 15091TIP3 H1 1847 1.865 4.449 11.933 2.3506 0.4098 -1.8327 15091TIP3 H2 1848 1.909 4.557 12.030 0.5371 -0.3367 -0.1189 15092TIP3 OH2 1849 5.172 7.270 0.795 -0.0801 -0.3938 0.5591 15092TIP3 H1 1850 5.105 7.295 0.859 -0.0228 -0.5404 0.6777 15092TIP3 H2 1851 5.134 7.294 0.710 0.3814 1.0206 0.7309 15093TIP3 OH2 1852 2.077 11.129 11.493 -0.0335 -0.2679 -0.7936 15093TIP3 H1 1853 2.066 11.116 11.587 0.1548 0.9221 -0.5984 15093TIP3 H2 1854 2.004 11.187 11.468 -0.3541 -0.9409 -1.4708 15094TIP3 OH2 1855 3.413 2.053 9.261 0.4722 0.3366 -0.0242 15094TIP3 H1 1856 3.340 2.095 9.306 1.1580 1.1314 0.3577 15094TIP3 H2 1857 3.391 2.060 9.168 0.3713 1.1706 0.0535 15095TIP3 OH2 1858 7.228 9.734 9.630 0.4251 -0.1349 0.0359 15095TIP3 H1 1859 7.270 9.819 9.643 0.7881 -0.4726 1.1830 15095TIP3 H2 1860 7.281 9.692 9.562 -0.3829 0.9393 -1.3024 15096TIP3 OH2 1861 10.754 8.827 10.332 0.1287 -0.1117 0.1151 15096TIP3 H1 1862 10.724 8.768 10.263 0.3743 -0.3150 0.1799 15096TIP3 H2 1863 10.719 8.790 10.413 0.2589 -0.1528 0.1534 15097TIP3 OH2 1864 9.196 1.780 0.342 -0.3857 -0.0280 -0.1529 15097TIP3 H1 1865 9.248 1.701 0.355 0.8555 1.0833 2.3150 15097TIP3 H2 1866 9.181 1.814 0.430 -0.7808 2.5302 -1.1231 15098TIP3 OH2 1867 6.969 1.720 0.440 -0.4829 -0.0361 0.4016 15098TIP3 H1 1868 7.043 1.670 0.404 -0.3560 -0.3136 1.0235 15098TIP3 H2 1869 7.007 1.804 0.464 -0.5174 0.0645 0.1084 15099TIP3 OH2 1870 9.977 5.028 2.206 -0.0427 0.5509 0.4912 15099TIP3 H1 1871 9.996 5.100 2.146 -1.4764 0.8098 0.3046 15099TIP3 H2 1872 10.025 4.954 2.172 0.1824 1.0228 -0.2388 15100TIP3 OH2 1873 7.274 2.986 13.150 0.4031 0.6329 0.6480 15100TIP3 H1 1874 7.286 2.908 13.204 0.8909 -1.1318 -1.8330 15100TIP3 H2 1875 7.361 3.005 13.116 -0.3716 -0.4343 -2.1747 15101TIP3 OH2 1876 1.516 9.156 3.037 -0.3502 -0.1917 0.2483 15101TIP3 H1 1877 1.578 9.147 3.109 -0.2571 0.0179 0.1959 15101TIP3 H2 1878 1.450 9.217 3.071 1.1377 2.1157 -0.7898 15102TIP3 OH2 1879 7.461 8.497 10.693 0.2480 0.3821 -0.5011 15102TIP3 H1 1880 7.514 8.576 10.706 -0.7473 0.8674 0.9165 15102TIP3 H2 1881 7.521 8.425 10.709 0.4148 0.9263 1.6047 15103TIP3 OH2 1882 6.709 6.876 1.706 -0.6454 0.4687 0.7956 15103TIP3 H1 1883 6.634 6.879 1.647 0.1746 -0.0486 -0.3007 15103TIP3 H2 1884 6.701 6.956 1.759 -0.3063 2.0386 -1.3931 15104TIP3 OH2 1885 9.899 10.122 11.713 0.4557 -0.4480 0.1513 15104TIP3 H1 1886 9.944 10.121 11.629 0.6498 1.4356 0.1813 15104TIP3 H2 1887 9.953 10.178 11.769 0.7572 -2.2871 1.8240 15105TIP3 OH2 1888 6.047 10.122 1.422 0.1904 -0.7125 0.8877 15105TIP3 H1 1889 6.077 10.032 1.436 0.3357 -0.5471 1.6745 15105TIP3 H2 1890 5.969 10.130 1.477 0.0070 -0.4404 0.5935 15106TIP3 OH2 1891 4.920 7.919 1.323 0.3960 -0.0362 0.0923 15106TIP3 H1 1892 4.929 7.999 1.375 1.3635 0.3485 -0.6235 15106TIP3 H2 1893 4.993 7.923 1.262 0.2247 -1.2870 -0.2131 15107TIP3 OH2 1894 10.496 5.121 0.887 0.1419 0.2354 0.0155 15107TIP3 H1 1895 10.547 5.163 0.819 1.3013 -3.2339 -1.4798 15107TIP3 H2 1896 10.528 5.031 0.889 -2.7200 -0.8958 2.3127 15108TIP3 OH2 1897 0.854 0.072 10.344 -0.4814 -0.5257 0.4396 15108TIP3 H1 1898 0.938 0.030 10.359 0.6201 0.6491 -1.8950 15108TIP3 H2 1899 0.792 -0.001 10.335 0.7899 -1.5482 -0.3607 15109TIP3 OH2 1900 1.158 8.311 4.432 -0.1659 -0.1726 0.3389 15109TIP3 H1 1901 1.153 8.226 4.388 -2.6673 -1.5028 2.8269 15109TIP3 H2 1902 1.239 8.308 4.482 -0.3175 -1.2232 0.5472 15110TIP3 OH2 1903 0.276 3.144 8.942 0.1401 -0.3193 0.7409 15110TIP3 H1 1904 0.237 3.092 8.872 -0.9766 1.2252 0.1370 15110TIP3 H2 1905 0.275 3.234 8.909 1.8419 0.1378 1.7968 15111TIP3 OH2 1906 10.421 10.366 1.598 -0.8296 -0.3174 -0.0615 15111TIP3 H1 1907 10.464 10.280 1.590 -1.4864 -0.6300 -0.2926 15111TIP3 H2 1908 10.328 10.346 1.602 -1.0593 0.4392 -1.1793 15112TIP3 OH2 1909 8.088 3.613 1.184 0.2271 -0.4225 -0.4391 15112TIP3 H1 1910 8.136 3.542 1.142 -1.7053 -2.1095 0.0509 15112TIP3 H2 1911 8.148 3.646 1.251 0.8369 -2.2476 -0.0395 15113TIP3 OH2 1912 2.946 6.518 0.424 -0.2830 0.2210 0.0238 15113TIP3 H1 1913 2.929 6.426 0.445 1.5214 -0.1496 0.0072 15113TIP3 H2 1914 2.990 6.516 0.339 -1.5369 1.2351 -0.6909 15114TIP3 OH2 1915 2.228 6.810 1.880 -0.3510 0.5208 0.6965 15114TIP3 H1 1916 2.184 6.800 1.796 -0.6284 -0.4313 0.9433 15114TIP3 H2 1917 2.196 6.893 1.914 -0.5917 0.6903 0.0670 15115TIP3 OH2 1918 1.400 10.736 0.568 -0.5811 -0.4426 -0.2906 15115TIP3 H1 1919 1.386 10.756 0.476 0.1694 2.5424 0.1542 15115TIP3 H2 1920 1.323 10.685 0.594 -2.0465 0.8241 -1.9539 15116TIP3 OH2 1921 10.109 11.247 10.110 -0.0225 -0.2545 0.1602 15116TIP3 H1 1922 10.040 11.311 10.093 -0.3630 -0.4356 0.8315 15116TIP3 H2 1923 10.146 11.229 10.023 -0.0215 0.7282 -0.0525 15117TIP3 OH2 1924 11.466 7.895 12.582 -0.1780 -0.7911 0.1024 15117TIP3 H1 1925 11.545 7.900 12.527 -0.4945 -0.0903 -0.2928 15117TIP3 H2 1926 11.498 7.863 12.666 0.6104 -0.0590 0.0950 15118TIP3 OH2 1927 7.683 5.297 11.768 -0.0365 0.3488 0.4136 15118TIP3 H1 1928 7.753 5.323 11.707 -0.9461 0.7389 -0.4902 15118TIP3 H2 1929 7.604 5.339 11.733 -1.0103 -1.3004 0.5614 15119TIP3 OH2 1930 7.881 0.920 9.570 -0.7815 0.0871 0.0704 15119TIP3 H1 1931 7.937 0.873 9.508 0.2948 0.0280 1.0608 15119TIP3 H2 1932 7.840 0.851 9.623 -0.0054 0.2014 0.8410 15120TIP3 OH2 1933 9.878 3.671 0.396 0.6014 0.3210 0.1212 15120TIP3 H1 1934 9.847 3.739 0.455 0.2007 0.4790 -0.2713 15120TIP3 H2 1935 9.869 3.590 0.446 0.5348 0.4861 0.3765 15121TIP3 OH2 1936 2.057 9.606 3.160 -0.1590 -0.3127 -0.4015 15121TIP3 H1 1937 2.026 9.561 3.082 -0.0309 0.2468 -0.7748 15121TIP3 H2 1938 2.007 9.687 3.164 0.9490 0.4064 -0.7859 15122TIP3 OH2 1939 10.488 10.902 9.258 -0.0924 -0.1372 0.3894 15122TIP3 H1 1940 10.448 10.845 9.193 -0.5817 1.8569 -1.1621 15122TIP3 H2 1941 10.561 10.944 9.212 -0.2322 1.0705 1.2053 15123TIP3 OH2 1942 1.652 9.410 10.082 -0.4937 0.2663 -0.7128 15123TIP3 H1 1943 1.688 9.467 10.150 0.3081 -1.4655 0.3728 15123TIP3 H2 1944 1.558 9.409 10.100 -0.1628 -1.2099 1.2681 15124TIP3 OH2 1945 2.854 6.431 10.231 -0.8715 0.3538 0.0000 15124TIP3 H1 1946 2.871 6.442 10.137 -0.1516 -0.3359 0.0330 15124TIP3 H2 1947 2.920 6.368 10.260 -0.9247 0.7389 1.0246 15125TIP3 OH2 1948 9.499 9.636 2.206 0.1478 -0.7655 0.4061 15125TIP3 H1 1949 9.591 9.661 2.219 -0.5669 2.2553 0.4613 15125TIP3 H2 1950 9.459 9.713 2.166 -2.4499 -1.8572 0.7141 15126TIP3 OH2 1951 9.440 11.260 9.884 -0.3731 -0.1291 -0.4631 15126TIP3 H1 1952 9.398 11.184 9.924 -0.6471 0.3436 0.1822 15126TIP3 H2 1953 9.440 11.326 9.954 1.0067 0.0456 -0.6042 15127TIP3 OH2 1954 9.217 6.040 12.813 -0.1336 0.0789 0.2613 15127TIP3 H1 1955 9.307 6.057 12.840 -0.1685 3.3158 -1.1900 15127TIP3 H2 1956 9.217 6.057 12.719 -2.0985 -0.7006 0.0711 15128TIP3 OH2 1957 6.986 1.449 12.568 0.1050 -0.0865 -0.0023 15128TIP3 H1 1958 6.942 1.513 12.512 0.9845 0.2489 -0.3229 15128TIP3 H2 1959 6.939 1.453 12.652 -0.1243 0.6500 -0.1664 15129TIP3 OH2 1960 3.283 7.351 12.064 -0.0177 0.0813 -0.4576 15129TIP3 H1 1961 3.220 7.319 11.999 0.1443 -0.9920 -0.1111 15129TIP3 H2 1962 3.282 7.284 12.133 0.9178 0.4435 -0.0762 15130TIP3 OH2 1963 1.455 7.735 0.898 0.3494 -0.9034 0.3095 15130TIP3 H1 1964 1.402 7.807 0.931 0.7452 0.0024 -0.9651 15130TIP3 H2 1965 1.514 7.776 0.835 0.2261 -2.4224 -0.8298 15131TIP3 OH2 1966 2.492 2.277 13.166 -0.1074 1.5151 -0.1888 15131TIP3 H1 1967 2.586 2.257 13.159 -0.4407 -0.3856 0.2630 15131TIP3 H2 1968 2.474 2.334 13.092 0.4639 -2.0142 -3.3405 15132TIP3 OH2 1969 11.408 7.738 11.807 -0.4514 -0.3331 0.2417 15132TIP3 H1 1970 11.409 7.643 11.792 0.2128 -0.0680 -1.6506 15132TIP3 H2 1971 11.324 7.767 11.771 1.1169 0.2985 -3.2900 15133TIP3 OH2 1972 3.424 2.587 12.744 0.6494 0.2270 0.9289 15133TIP3 H1 1973 3.495 2.561 12.803 1.5331 0.6236 0.0616 15133TIP3 H2 1974 3.434 2.530 12.668 -1.1335 -1.0168 1.5582 15134TIP3 OH2 1975 3.354 6.642 9.580 -0.3111 0.5971 0.2606 15134TIP3 H1 1976 3.445 6.643 9.553 -0.1401 0.4110 0.8172 15134TIP3 H2 1977 3.349 6.706 9.651 -0.7857 1.2034 -0.3196 15135TIP3 OH2 1978 8.558 5.038 0.667 -0.3958 -0.0767 0.0511 15135TIP3 H1 1979 8.548 5.017 0.760 0.4783 -1.9277 -0.2260 15135TIP3 H2 1980 8.483 4.996 0.625 -2.8563 3.7373 0.2013 15136TIP3 OH2 1981 0.671 2.455 10.559 0.1769 0.2337 0.2216 15136TIP3 H1 1982 0.681 2.360 10.563 -2.1344 -0.0351 0.9827 15136TIP3 H2 1983 0.655 2.474 10.466 0.4231 -0.1343 0.1042 15137TIP3 OH2 1984 3.782 6.924 8.829 0.2497 0.6058 -0.1892 15137TIP3 H1 1985 3.848 6.906 8.896 1.3027 -1.1349 -1.5877 15137TIP3 H2 1986 3.704 6.879 8.860 -0.0514 1.9370 1.0574 15138TIP3 OH2 1987 2.624 7.290 10.996 -0.4256 -0.4891 0.1129 15138TIP3 H1 1988 2.613 7.370 10.945 -1.3204 -2.3310 -2.8225 15138TIP3 H2 1989 2.540 7.278 11.041 -0.6261 -0.2598 -0.1995 15139TIP3 OH2 1990 8.316 6.584 9.832 0.1273 -0.4866 -0.1959 15139TIP3 H1 1991 8.405 6.618 9.826 -0.1338 0.1128 -0.7781 15139TIP3 H2 1992 8.319 6.501 9.783 0.6718 -1.1500 0.9102 15140TIP3 OH2 1993 3.894 10.542 4.900 -0.3429 0.0787 0.6162 15140TIP3 H1 1994 3.897 10.448 4.883 1.6167 -0.2265 2.2964 15140TIP3 H2 1995 3.833 10.552 4.972 1.7819 -0.3995 2.6232 15141TIP3 OH2 1996 10.600 4.791 12.562 0.4704 -0.0822 0.1902 15141TIP3 H1 1997 10.606 4.762 12.471 0.3972 -0.2438 0.2373 15141TIP3 H2 1998 10.521 4.845 12.565 -0.1999 -1.0523 0.4226 15142TIP3 OH2 1999 6.686 4.014 9.831 0.1607 0.3289 -0.5870 15142TIP3 H1 2000 6.757 4.076 9.852 0.5433 -0.9307 2.3177 15142TIP3 H2 2001 6.640 4.003 9.914 -1.7172 -1.0540 -1.7637 15143TIP3 OH2 2002 4.964 5.783 1.852 0.2098 0.4859 0.5117 15143TIP3 H1 2003 4.897 5.826 1.905 0.2168 0.3116 0.6641 15143TIP3 H2 2004 5.045 5.831 1.870 0.3116 0.1214 1.0352 15144TIP3 OH2 2005 7.113 8.314 0.988 -0.1981 -0.1800 -0.0563 15144TIP3 H1 2006 7.077 8.254 1.054 -0.4941 0.3888 0.3096 15144TIP3 H2 2007 7.098 8.269 0.905 -0.4152 -0.6136 0.2101 15145TIP3 OH2 2008 10.258 8.159 10.405 -0.0010 0.2177 -0.0724 15145TIP3 H1 2009 10.250 8.193 10.495 -0.5200 3.0131 -1.0612 15145TIP3 H2 2010 10.172 8.123 10.385 -0.2201 0.5706 0.2130 15146TIP3 OH2 2011 0.608 9.640 9.279 0.3606 0.0852 -0.3617 15146TIP3 H1 2012 0.525 9.684 9.300 1.2297 0.3885 2.8654 15146TIP3 H2 2013 0.595 9.607 9.190 -2.1689 2.5248 -1.0422 15147TIP3 OH2 2014 9.434 6.916 4.004 -0.0047 0.3136 0.0219 15147TIP3 H1 2015 9.441 6.960 4.089 -0.5909 1.7466 -0.6471 15147TIP3 H2 2016 9.345 6.935 3.975 -0.0709 -0.8291 -0.5817 15148TIP3 OH2 2017 1.941 8.942 2.019 -0.1278 0.2648 0.2954 15148TIP3 H1 2018 1.925 8.853 2.051 0.2923 0.5698 1.3629 15148TIP3 H2 2019 2.033 8.941 1.991 -0.9874 -0.6217 -3.0492 15149TIP3 OH2 2020 9.712 8.175 0.563 0.2931 -0.6260 0.4601 15149TIP3 H1 2021 9.646 8.118 0.524 -0.3150 -0.8525 1.7394 15149TIP3 H2 2022 9.769 8.201 0.491 -1.2724 -0.3270 -0.7026 15150TIP3 OH2 2023 0.548 8.479 0.406 0.6164 -0.6625 -0.6863 15150TIP3 H1 2024 0.456 8.491 0.431 0.6957 -0.1281 -0.6348 15150TIP3 H2 2025 0.544 8.435 0.321 0.3378 -2.0467 0.0261 15151TIP3 OH2 2026 0.263 0.378 10.840 0.0445 -0.0749 -0.2160 15151TIP3 H1 2027 0.316 0.448 10.878 -1.6445 0.8246 0.5756 15151TIP3 H2 2028 0.177 0.416 10.828 -1.0147 -2.1045 0.4740 15152TIP3 OH2 2029 3.285 10.863 1.939 0.2200 0.0088 -0.0768 15152TIP3 H1 2030 3.222 10.927 1.974 -1.9385 -1.8535 -0.2991 15152TIP3 H2 2031 3.324 10.906 1.864 -0.4982 1.3954 0.3061 15153TIP3 OH2 2032 7.070 0.799 9.021 -0.5929 -0.0426 0.1649 15153TIP3 H1 2033 7.050 0.814 8.928 -0.3908 -0.8198 -0.0137 15153TIP3 H2 2034 7.101 0.884 9.053 -1.8596 0.5649 -0.1508 15154TIP3 OH2 2035 3.703 10.577 9.209 0.1259 -0.6203 0.0686 15154TIP3 H1 2036 3.734 10.630 9.282 -0.2854 0.3429 -0.4351 15154TIP3 H2 2037 3.763 10.503 9.206 0.3443 -0.5046 1.1712 15155TIP3 OH2 2038 0.564 9.655 0.747 0.2568 -0.2636 0.0373 15155TIP3 H1 2039 0.619 9.577 0.745 1.2029 0.3696 0.5953 15155TIP3 H2 2040 0.608 9.715 0.807 0.0176 1.0370 -1.0222 15156TIP3 OH2 2041 2.445 11.300 12.594 0.0653 0.1002 -0.1316 15156TIP3 H1 2042 2.421 11.367 12.657 -2.9507 -0.7389 -0.2383 15156TIP3 H2 2043 2.384 11.228 12.609 0.1731 -0.7532 -2.9931 15157TIP3 OH2 2044 8.339 0.127 13.445 0.3822 -0.1139 -0.5802 15157TIP3 H1 2045 8.264 0.124 13.386 -1.0403 -2.4912 1.1505 15157TIP3 H2 2046 8.336 0.044 13.492 1.5970 1.4595 2.5952 15158TIP3 OH2 2047 1.458 7.265 12.595 -0.2365 -0.3907 -0.0891 15158TIP3 H1 2048 1.415 7.181 12.610 0.6429 -0.8942 -0.3445 15158TIP3 H2 2049 1.474 7.268 12.501 -0.6292 0.2513 -0.1445 15159TIP3 OH2 2050 10.134 3.886 10.110 -0.5328 -0.0256 0.2586 15159TIP3 H1 2051 10.129 3.903 10.016 -0.2685 0.8924 0.3944 15159TIP3 H2 2052 10.188 3.808 10.117 -0.5184 -0.0790 -0.3517 15160TIP3 OH2 2053 1.479 10.556 2.137 -0.6173 0.0075 -0.2757 15160TIP3 H1 2054 1.426 10.477 2.129 0.9608 -1.1980 0.5850 15160TIP3 H2 2055 1.554 10.529 2.189 -0.7050 2.4318 1.2656 15161TIP3 OH2 2056 1.693 8.944 13.534 -0.5884 -0.3212 -0.6155 15161TIP3 H1 2057 1.781 8.980 13.518 0.7442 -2.9074 0.3789 15161TIP3 H2 2058 1.678 8.960 13.627 -1.6839 1.0374 -0.9929 15162TIP3 OH2 2059 4.754 3.640 3.755 -0.1490 -0.0358 0.1449 15162TIP3 H1 2060 4.769 3.614 3.664 -0.8855 -0.9723 0.2680 15162TIP3 H2 2061 4.691 3.711 3.749 -0.8449 -0.6506 -0.0579 15163TIP3 OH2 2062 9.036 8.407 10.150 0.4578 -0.0529 -0.1735 15163TIP3 H1 2063 9.001 8.387 10.063 -1.4536 -0.5120 0.6567 15163TIP3 H2 2064 9.106 8.343 10.163 -0.4949 -1.2299 -0.6444 15164TIP3 OH2 2065 1.372 4.872 2.595 -0.2476 -0.3006 0.6052 15164TIP3 H1 2066 1.410 4.886 2.508 -0.6578 1.1828 0.6394 15164TIP3 H2 2067 1.396 4.782 2.617 1.1309 -0.2218 -0.4176 15165TIP3 OH2 2068 5.445 5.049 3.228 -0.1993 0.1734 -0.4708 15165TIP3 H1 2069 5.381 4.977 3.225 0.7596 -0.7661 0.6093 15165TIP3 H2 2070 5.494 5.039 3.146 1.4727 -1.9535 0.6821 15166TIP3 OH2 2071 0.298 6.536 1.524 0.3519 -0.4775 0.4762 15166TIP3 H1 2072 0.228 6.545 1.589 0.9797 1.7561 0.9200 15166TIP3 H2 2073 0.348 6.459 1.553 -1.4721 -1.7143 0.5272 15167TIP3 OH2 2074 9.605 3.050 0.103 -0.2346 -0.1293 -0.1132 15167TIP3 H1 2075 9.557 3.011 0.030 -0.0230 2.0941 -1.5600 15167TIP3 H2 2076 9.618 2.979 0.165 -3.5735 -1.3193 -0.5776 15168TIP3 OH2 2077 9.702 1.885 11.742 0.2195 0.1610 -0.1236 15168TIP3 H1 2078 9.671 1.882 11.832 -1.6364 1.0751 -0.6582 15168TIP3 H2 2079 9.711 1.793 11.716 1.4145 -0.1090 1.1586 15169TIP3 OH2 2080 7.026 0.130 1.292 -0.6935 0.1898 0.0753 15169TIP3 H1 2081 6.995 0.058 1.237 -0.5674 -0.7672 1.2082 15169TIP3 H2 2082 7.102 0.165 1.246 -1.3219 0.2394 -0.9630 15170TIP3 OH2 2083 1.369 5.976 12.942 -0.2755 -0.0239 -0.5429 15170TIP3 H1 2084 1.387 5.931 13.025 0.2230 1.1973 0.0397 15170TIP3 H2 2085 1.275 5.969 12.931 -0.4855 0.6319 0.6446 15171TIP3 OH2 2086 11.447 7.488 9.343 -0.1151 0.2717 -0.4177 15171TIP3 H1 2087 11.464 7.475 9.436 0.9424 2.0119 -0.3238 15171TIP3 H2 2088 11.525 7.453 9.299 0.0211 0.7339 -0.5472 15172TIP3 OH2 2089 9.850 3.001 13.135 -0.1854 -0.1910 0.0298 15172TIP3 H1 2090 9.772 2.964 13.094 0.9042 -1.8058 -0.6689 15172TIP3 H2 2091 9.833 2.994 13.229 -0.8237 -0.6355 -0.1120 15173TIP3 OH2 2092 10.002 9.828 9.040 -0.3034 -0.3516 0.4456 15173TIP3 H1 2093 9.956 9.744 9.037 -1.2002 0.1382 0.0852 15173TIP3 H2 2094 9.941 9.887 9.084 -0.3861 0.5222 -0.7885 15174TIP3 OH2 2095 5.626 9.989 11.124 -0.2718 -0.1851 -0.1334 15174TIP3 H1 2096 5.691 9.951 11.065 -1.6267 -2.8219 -0.0439 15174TIP3 H2 2097 5.600 9.918 11.181 -4.6466 0.0644 -1.4037 15175TIP3 OH2 2098 4.078 8.138 4.019 -0.1506 -0.5022 -0.1326 15175TIP3 H1 2099 3.987 8.164 4.009 -0.2042 -0.2558 0.8688 15175TIP3 H2 2100 4.123 8.177 3.945 -0.6066 0.6320 0.1726 15176TIP3 OH2 2101 9.754 11.145 2.147 0.3512 -0.2270 -0.1998 15176TIP3 H1 2102 9.779 11.194 2.225 1.3978 -1.0071 -0.0339 15176TIP3 H2 2103 9.711 11.067 2.181 0.7943 -0.5604 -0.4019 15177TIP3 OH2 2104 10.498 1.487 13.393 -0.4108 -0.9010 0.4915 15177TIP3 H1 2105 10.486 1.431 13.470 -1.1835 -0.6278 0.5750 15177TIP3 H2 2106 10.559 1.555 13.423 -0.4562 -0.9786 0.7635 15178TIP3 OH2 2107 1.966 0.808 11.603 0.3700 0.5489 0.1857 15178TIP3 H1 2108 1.892 0.761 11.566 1.4359 -0.4007 -0.8101 15178TIP3 H2 2109 2.027 0.820 11.529 2.1251 -0.5485 1.3583 15179TIP3 OH2 2110 2.376 7.770 12.499 -0.4126 -0.5166 0.2686 15179TIP3 H1 2111 2.432 7.775 12.421 1.5804 0.4167 1.6449 15179TIP3 H2 2112 2.404 7.690 12.544 -1.1573 -0.7611 0.3080 15180TIP3 OH2 2113 7.180 8.931 9.261 -0.1677 -0.2943 -0.1220 15180TIP3 H1 2114 7.230 8.904 9.183 -0.3984 0.6575 -0.6244 15180TIP3 H2 2115 7.218 9.015 9.285 -1.7408 0.6454 -0.7412 15181TIP3 OH2 2116 9.893 5.698 12.746 -0.0640 0.1991 -0.0871 15181TIP3 H1 2117 9.815 5.643 12.741 0.1325 -0.1389 0.4907 15181TIP3 H2 2118 9.910 5.707 12.840 0.6288 0.2177 -0.2094 15182TIP3 OH2 2119 0.034 0.326 2.295 -0.0272 -0.4376 0.3561 15182TIP3 H1 2120 -0.004 0.414 2.290 -1.8079 -1.0766 1.6531 15182TIP3 H2 2121 0.126 0.341 2.320 -0.4533 1.0483 1.1460 15183TIP3 OH2 2122 1.149 3.059 13.195 -0.2842 0.5078 -0.5255 15183TIP3 H1 2123 1.115 3.148 13.190 0.3100 0.9805 2.1621 15183TIP3 H2 2124 1.074 3.005 13.220 -0.6344 0.2325 -2.1090 15184TIP3 OH2 2125 11.214 5.701 10.174 0.9828 -0.4318 -0.2459 15184TIP3 H1 2126 11.243 5.735 10.259 -0.2100 1.1273 -0.4143 15184TIP3 H2 2127 11.222 5.606 10.183 0.4899 -0.3381 1.7683 15185TIP3 OH2 2128 11.036 1.426 1.619 0.0666 -0.2204 0.0173 15185TIP3 H1 2129 10.971 1.495 1.627 -0.6279 -0.5046 -2.4927 15185TIP3 H2 2130 11.088 1.450 1.542 2.0741 -0.7320 1.1252 15186TIP3 OH2 2131 1.914 4.383 3.624 -0.4748 0.8975 0.4510 15186TIP3 H1 2132 1.952 4.296 3.642 -0.1988 1.3579 2.2495 15186TIP3 H2 2133 1.959 4.412 3.545 3.6767 1.7251 2.8284 15187TIP3 OH2 2134 7.104 0.662 1.563 0.6217 0.7102 0.1470 15187TIP3 H1 2135 7.033 0.697 1.617 -0.1264 -0.8000 0.1938 15187TIP3 H2 2136 7.070 0.664 1.474 -0.3197 -1.7990 0.3655 15188TIP3 OH2 2137 9.084 10.354 11.004 -0.2235 -0.0570 0.1383 15188TIP3 H1 2138 9.163 10.317 11.043 0.3736 1.1987 0.1731 15188TIP3 H2 2139 9.017 10.287 11.017 0.2371 -0.1738 2.2692 15189TIP3 OH2 2140 2.090 7.224 9.730 -0.1980 1.2084 0.0799 15189TIP3 H1 2141 2.108 7.299 9.673 0.0586 1.0100 -0.1024 15189TIP3 H2 2142 2.043 7.261 9.805 2.8021 2.1453 1.6636 15190TIP3 OH2 2143 10.868 9.805 10.940 0.1949 0.3318 0.2867 15190TIP3 H1 2144 10.836 9.759 11.018 0.2029 1.9077 1.2523 15190TIP3 H2 2145 10.902 9.888 10.973 0.3814 0.9564 -1.3815 15191TIP3 OH2 2146 2.485 11.423 0.985 -0.6724 0.1632 -0.5591 15191TIP3 H1 2147 2.460 11.402 0.895 -0.4292 -0.4032 -0.4924 15191TIP3 H2 2148 2.417 11.384 1.039 0.1802 -1.1267 -0.3937 15192TIP3 OH2 2149 4.625 10.391 13.419 0.1684 0.9648 -0.1083 15192TIP3 H1 2150 4.678 10.319 13.386 1.7974 0.7743 2.6351 15192TIP3 H2 2151 4.680 10.468 13.410 0.3966 1.0096 1.4529 15193TIP3 OH2 2152 10.090 4.537 4.139 -0.6683 -0.2936 -0.1603 15193TIP3 H1 2153 10.118 4.446 4.131 -2.2573 -0.9589 1.0817 15193TIP3 H2 2154 10.100 4.557 4.232 -3.4615 -0.4001 0.2725 15194TIP3 OH2 2155 6.330 7.187 3.388 -0.4090 0.1458 0.2171 15194TIP3 H1 2156 6.249 7.229 3.416 -1.0560 -1.0162 0.1789 15194TIP3 H2 2157 6.333 7.105 3.439 -0.6245 -1.1008 -1.6748 15195TIP3 OH2 2158 6.079 8.210 2.268 -0.1494 -0.2234 -0.6851 15195TIP3 H1 2159 6.080 8.285 2.208 1.2832 -1.4687 -2.3150 15195TIP3 H2 2160 5.989 8.179 2.267 -0.6175 1.0773 -0.4847 15196TIP3 OH2 2161 11.505 6.028 1.081 -0.2177 0.0878 0.0440 15196TIP3 H1 2162 11.458 6.016 0.998 -0.3720 1.7829 -0.1415 15196TIP3 H2 2163 11.513 6.123 1.091 0.6089 -0.1061 1.5290 15197TIP3 OH2 2164 9.177 8.257 9.471 0.6858 -0.1202 -0.7220 15197TIP3 H1 2165 9.262 8.213 9.458 -0.5386 -2.1590 -2.5356 15197TIP3 H2 2166 9.145 8.272 9.382 -0.8616 0.6558 -0.0579 15198TIP3 OH2 2167 5.941 0.991 11.569 0.0484 -0.2706 -0.1131 15198TIP3 H1 2168 6.000 1.058 11.534 -0.3536 -0.1607 -0.6042 15198TIP3 H2 2169 5.886 1.039 11.631 -0.3295 -0.1117 -0.5658 15199TIP3 OH2 2170 2.873 4.201 11.894 -0.5031 -0.2037 -0.4306 15199TIP3 H1 2171 2.853 4.246 11.812 -0.4250 0.4320 -0.1072 15199TIP3 H2 2172 2.893 4.272 11.956 0.1708 -0.7130 -0.0593 15200TIP3 OH2 2173 2.942 8.299 0.916 0.6101 0.2069 -0.2384 15200TIP3 H1 2174 2.975 8.239 0.849 0.2483 0.0213 -0.2497 15200TIP3 H2 2175 2.853 8.269 0.935 1.0477 -0.3480 1.0451 15201TIP3 OH2 2176 5.227 6.004 11.227 -0.4731 0.4835 0.5346 15201TIP3 H1 2177 5.137 5.971 11.225 -0.3463 0.1302 0.5894 15201TIP3 H2 2178 5.247 6.025 11.136 -0.0510 -0.9757 0.2703 15202TIP3 OH2 2179 5.349 10.901 10.358 0.3182 0.1237 -0.6147 15202TIP3 H1 2180 5.410 10.840 10.400 1.3509 1.4016 -0.1897 15202TIP3 H2 2181 5.279 10.845 10.324 0.8793 -1.2274 0.3484 15203TIP3 OH2 2182 0.311 10.682 2.680 0.1701 -0.6497 -0.4657 15203TIP3 H1 2183 0.314 10.607 2.621 -1.1381 -0.2771 -1.0447 15203TIP3 H2 2184 0.296 10.757 2.623 2.3051 0.2243 0.0085 15204TIP3 OH2 2185 10.092 7.343 13.578 -0.3588 -0.4245 0.4732 15204TIP3 H1 2186 10.178 7.380 13.556 -1.1127 -0.0747 -2.3117 15204TIP3 H2 2187 10.063 7.300 13.497 -2.9206 -0.2917 1.2283 15205TIP3 OH2 2188 5.568 10.404 3.489 -0.1455 -0.1504 -0.2547 15205TIP3 H1 2189 5.479 10.370 3.481 -0.5725 1.0310 -0.8920 15205TIP3 H2 2190 5.624 10.332 3.461 -0.9754 -0.5419 -0.9560 15206TIP3 OH2 2191 10.990 11.311 3.015 -0.0541 -0.3845 -0.1386 15206TIP3 H1 2192 10.998 11.229 3.064 -0.7277 -0.8663 -0.8065 15206TIP3 H2 2193 11.022 11.378 3.075 1.1009 -1.2008 0.1979 15207TIP3 OH2 2194 4.126 1.886 12.204 0.3188 -0.5479 -0.0926 15207TIP3 H1 2195 4.054 1.936 12.241 0.8005 0.4511 -0.4527 15207TIP3 H2 2196 4.108 1.796 12.229 0.1765 -0.0351 1.8244 15208TIP3 OH2 2197 2.281 0.082 12.777 -0.2734 -0.3073 0.9949 15208TIP3 H1 2198 2.353 0.027 12.746 0.7128 1.1426 0.5913 15208TIP3 H2 2199 2.322 0.139 12.842 -1.1179 0.3969 0.9149 15209TIP3 OH2 2200 0.805 6.150 11.169 0.5988 -0.2637 -0.0118 15209TIP3 H1 2201 0.873 6.216 11.183 0.9656 -0.4661 -0.7989 15209TIP3 H2 2202 0.730 6.182 11.219 0.5906 1.0541 -0.8140 15210TIP3 OH2 2203 4.376 2.764 10.451 -0.4022 -0.7844 -0.1188 15210TIP3 H1 2204 4.363 2.752 10.357 3.4297 -1.8806 -0.7057 15210TIP3 H2 2205 4.387 2.858 10.462 -1.4595 -0.5840 -0.6340 15211TIP3 OH2 2206 8.703 4.852 1.158 -0.0452 -0.3340 -0.1389 15211TIP3 H1 2207 8.619 4.897 1.172 -0.5698 -0.1372 -3.2360 15211TIP3 H2 2208 8.686 4.761 1.183 -1.3523 -0.4004 -1.1671 15212TIP3 OH2 2209 9.742 10.630 12.387 -0.5933 -0.2412 0.3327 15212TIP3 H1 2210 9.702 10.590 12.310 -1.2604 0.9883 0.0123 15212TIP3 H2 2211 9.672 10.682 12.427 -0.6083 -1.7290 2.4486 15213TIP3 OH2 2212 7.482 0.312 1.119 -0.2240 -0.0609 -0.3420 15213TIP3 H1 2213 7.502 0.402 1.094 -0.4016 0.6174 1.7297 15213TIP3 H2 2214 7.528 0.300 1.202 -0.0596 -1.9673 -0.6590 15214TIP3 OH2 2215 4.573 9.452 10.976 -0.1241 0.5974 -0.0676 15214TIP3 H1 2216 4.526 9.444 10.893 0.1503 -0.1544 -0.1637 15214TIP3 H2 2217 4.632 9.527 10.964 1.1173 -0.4957 -1.1692 15215TIP3 OH2 2218 1.291 10.655 11.167 -0.5184 0.3520 0.1516 15215TIP3 H1 2219 1.294 10.584 11.231 -1.5143 0.7217 0.6306 15215TIP3 H2 2220 1.239 10.724 11.210 2.0839 2.2272 0.5568 15216TIP3 OH2 2221 2.809 7.195 12.867 -0.0022 0.2576 -0.1515 15216TIP3 H1 2222 2.795 7.285 12.897 -3.1481 0.1400 -0.9984 15216TIP3 H2 2223 2.898 7.174 12.896 0.8150 3.5811 0.1573 15217TIP3 OH2 2224 0.093 0.829 2.238 -0.3069 0.4751 -0.2894 15217TIP3 H1 2225 0.125 0.869 2.319 -0.7939 1.9689 -0.8036 15217TIP3 H2 2226 0.171 0.786 2.201 0.1450 0.6101 0.4683 15218TIP3 OH2 2227 8.231 0.074 9.624 -0.3103 0.3970 -0.2359 15218TIP3 H1 2228 8.273 0.135 9.684 -0.1071 -0.5229 0.5696 15218TIP3 H2 2229 8.300 0.052 9.561 -0.4311 1.1077 -0.6326 15219TIP3 OH2 2230 1.461 2.661 0.995 -0.6791 -0.3685 -0.5064 15219TIP3 H1 2231 1.533 2.598 0.991 -0.1990 -0.0009 1.4600 15219TIP3 H2 2232 1.395 2.626 0.935 1.2122 -0.5762 -2.5623 15220TIP3 OH2 2233 2.541 0.125 13.454 0.4902 -0.6970 -0.3694 15220TIP3 H1 2234 2.511 0.100 13.541 -0.1394 -0.4282 -0.4999 15220TIP3 H2 2235 2.470 0.180 13.419 1.9989 1.6982 0.1017 15221TIP3 OH2 2236 4.430 3.552 10.649 -0.7384 -0.9790 -0.1265 15221TIP3 H1 2237 4.452 3.606 10.573 -1.2060 -1.0222 -0.2897 15221TIP3 H2 2238 4.337 3.568 10.665 -0.4504 -0.2691 0.9893 15222TIP3 OH2 2239 10.958 0.473 10.649 0.0261 0.4812 -0.2781 15222TIP3 H1 2240 11.018 0.533 10.604 -0.2388 0.9083 -0.0575 15222TIP3 H2 2241 10.908 0.528 10.708 -0.1704 0.0311 -0.0210 15223TIP3 OH2 2242 1.111 2.508 0.272 -0.2086 -0.1233 0.6128 15223TIP3 H1 2243 1.123 2.488 0.365 -0.7341 -1.7778 0.3616 15223TIP3 H2 2244 1.124 2.424 0.228 1.0041 0.8164 -0.9213 15224TIP3 OH2 2245 3.022 7.227 12.613 0.6810 -0.7552 -0.0535 15224TIP3 H1 2246 2.962 7.224 12.688 0.5267 -0.8075 -0.1792 15224TIP3 H2 2247 3.102 7.185 12.644 0.3690 -1.4335 -0.1436 15225TIP3 OH2 2248 3.208 1.649 8.811 0.4449 0.1292 -0.2167 15225TIP3 H1 2249 3.244 1.702 8.740 1.2671 -1.3099 -0.9204 15225TIP3 H2 2250 3.139 1.597 8.769 0.4617 -0.2349 0.2053 15226TIP3 OH2 2251 7.932 6.341 10.817 0.2842 0.6862 0.0666 15226TIP3 H1 2252 8.018 6.322 10.854 -0.2947 -0.0964 1.0550 15226TIP3 H2 2253 7.881 6.375 10.890 -0.7391 -0.4424 -0.0981 15227TIP3 OH2 2254 7.398 3.924 12.610 -0.2084 0.3314 -0.1819 15227TIP3 H1 2255 7.424 3.991 12.546 0.9886 -0.8612 -0.9888 15227TIP3 H2 2256 7.374 3.848 12.557 -1.0347 -0.0755 0.7433 15228TIP3 OH2 2257 2.846 10.969 10.200 0.3223 0.6706 -0.4406 15228TIP3 H1 2258 2.786 10.895 10.195 1.8190 -0.5373 -1.1462 15228TIP3 H2 2259 2.873 10.972 10.291 1.2071 -0.4569 -0.6517 15229TIP3 OH2 2260 8.179 4.220 10.617 -0.2572 -0.3125 -0.0210 15229TIP3 H1 2261 8.107 4.179 10.568 -0.4139 -1.9991 1.5288 15229TIP3 H2 2262 8.175 4.312 10.591 -1.8709 -0.6821 -1.2977 15230TIP3 OH2 2263 3.499 8.180 11.535 -0.1602 0.2342 0.0735 15230TIP3 H1 2264 3.414 8.162 11.496 -0.1965 0.4165 0.0692 15230TIP3 H2 2265 3.519 8.269 11.508 0.4753 -0.1355 -0.7511 15231TIP3 OH2 2266 8.366 10.313 9.223 -0.2561 0.0184 -0.2643 15231TIP3 H1 2267 8.331 10.224 9.210 -2.0760 0.2642 2.0678 15231TIP3 H2 2268 8.288 10.366 9.241 0.9283 1.7995 -0.2179 15232TIP3 OH2 2269 1.040 2.764 13.464 -0.4042 0.0465 -0.3862 15232TIP3 H1 2270 0.958 2.733 13.502 -0.2733 -1.6943 -1.4419 15232TIP3 H2 2271 1.099 2.773 13.540 -0.6758 -1.6573 0.0709 15233TIP3 OH2 2272 7.762 4.554 1.003 0.0333 -0.0099 -0.4623 15233TIP3 H1 2273 7.798 4.623 1.059 -0.9848 0.6850 -0.6202 15233TIP3 H2 2274 7.838 4.512 0.964 1.0367 -2.2015 3.2877 15234TIP3 OH2 2275 6.168 0.460 3.291 -0.6588 0.0285 0.1367 15234TIP3 H1 2276 6.202 0.375 3.263 -0.5140 -0.2083 1.0253 15234TIP3 H2 2277 6.204 0.522 3.227 -0.6975 -0.5563 -0.4675 15235TIP3 OH2 2278 11.262 5.609 4.282 -0.2052 -0.5777 0.4317 15235TIP3 H1 2279 11.236 5.518 4.295 0.1323 -0.3012 3.8012 15235TIP3 H2 2280 11.358 5.608 4.286 -0.2460 0.0799 2.1008 15236TIP3 OH2 2281 0.037 2.115 8.644 0.1901 0.6843 -0.1104 15236TIP3 H1 2282 0.052 2.209 8.634 0.0211 0.6151 -1.0770 15236TIP3 H2 2283 -0.055 2.103 8.621 0.7063 0.0192 -1.9668 15237TIP3 OH2 2284 5.441 7.301 2.494 -0.0834 -0.4743 0.7167 15237TIP3 H1 2285 5.360 7.347 2.514 0.4669 0.7613 0.2179 15237TIP3 H2 2286 5.420 7.246 2.419 -0.2353 0.5346 0.0051 15238TIP3 OH2 2287 1.705 9.249 -0.000 0.0021 0.6444 0.0086 15238TIP3 H1 2288 1.616 9.253 0.035 0.1683 1.0173 0.3916 15238TIP3 H2 2289 1.757 9.212 0.071 0.0875 0.0530 -0.3540 15239TIP3 OH2 2290 10.107 2.320 12.023 0.2267 0.3177 0.1469 15239TIP3 H1 2291 10.053 2.395 12.045 -0.1866 0.2209 -0.5111 15239TIP3 H2 2292 10.048 2.245 12.030 1.0232 -0.1762 2.4152 15240TIP3 OH2 2293 1.355 3.288 9.820 0.5382 -0.3996 0.6779 15240TIP3 H1 2294 1.271 3.271 9.779 0.9583 0.6048 -0.6601 15240TIP3 H2 2295 1.336 3.293 9.914 -1.0414 0.7175 0.3227 15241TIP3 OH2 2296 2.865 4.474 11.314 0.1088 0.9035 0.0822 15241TIP3 H1 2297 2.905 4.445 11.232 -2.1420 -0.4007 -0.6325 15241TIP3 H2 2298 2.857 4.569 11.305 1.4044 0.9910 -0.4489 15242TIP3 OH2 2299 3.461 7.173 9.876 0.2739 -0.1307 0.3936 15242TIP3 H1 2300 3.508 7.234 9.933 1.3367 -0.5282 -0.0318 15242TIP3 H2 2301 3.529 7.137 9.819 -0.2543 -2.0048 0.8962 15243TIP3 OH2 2302 0.772 1.890 12.338 -0.6627 -0.1836 -0.1776 15243TIP3 H1 2303 0.756 1.937 12.420 1.1731 -0.4088 0.3506 15243TIP3 H2 2304 0.853 1.929 12.304 -0.6632 -1.0289 -1.1778 15244TIP3 OH2 2305 2.410 11.396 12.866 -0.7504 -0.1325 0.2192 15244TIP3 H1 2306 2.435 11.472 12.919 0.5665 -0.2088 -0.2698 15244TIP3 H2 2307 2.479 11.332 12.880 -0.8330 -0.4944 -0.9035 15245TIP3 OH2 2308 3.298 7.658 11.433 0.5249 0.4075 0.4545 15245TIP3 H1 2309 3.244 7.597 11.483 0.9645 -0.6473 -0.3228 15245TIP3 H2 2310 3.267 7.649 11.343 1.2351 0.6338 0.1772 15246TIP3 OH2 2311 8.249 7.007 10.956 0.3416 -0.3461 -0.0100 15246TIP3 H1 2312 8.339 6.995 10.987 0.7675 -0.8439 -1.3245 15246TIP3 H2 2313 8.240 6.940 10.888 -0.1920 1.2857 -1.6089 15247TIP3 OH2 2314 10.346 1.809 11.542 -0.4719 0.5307 0.8170 15247TIP3 H1 2315 10.321 1.819 11.450 0.9224 -1.8743 0.0811 15247TIP3 H2 2316 10.310 1.724 11.567 1.0078 0.1649 1.8251 15248TIP3 OH2 2317 0.444 2.677 11.011 0.1455 -0.5703 0.6629 15248TIP3 H1 2318 0.354 2.705 10.995 -0.2193 -1.6463 0.7719 15248TIP3 H2 2319 0.477 2.654 10.924 1.0498 1.8137 0.2895 15249TIP3 OH2 2320 0.949 1.428 9.307 0.4059 -0.9116 -0.3412 15249TIP3 H1 2321 0.886 1.427 9.235 0.3406 0.4050 -0.3287 15249TIP3 H2 2322 0.911 1.372 9.374 -1.4681 0.9093 0.2220 15250TIP3 OH2 2323 2.187 9.690 10.258 0.1434 0.1281 -0.3118 15250TIP3 H1 2324 2.113 9.639 10.293 0.5470 -0.6257 -0.5253 15250TIP3 H2 2325 2.174 9.778 10.294 -1.1060 0.1334 -0.7162 15251TIP3 OH2 2326 4.613 7.008 9.522 0.3946 0.0459 -0.6611 15251TIP3 H1 2327 4.601 6.913 9.519 -0.2627 0.1404 -2.6478 15251TIP3 H2 2328 4.702 7.020 9.555 0.8154 -1.3016 -1.2499 15252TIP3 OH2 2329 7.615 6.885 11.494 -0.0120 0.0865 0.4431 15252TIP3 H1 2330 7.664 6.954 11.539 1.1820 0.2212 -0.9993 15252TIP3 H2 2331 7.542 6.866 11.553 -0.1514 2.2821 1.0876 15253TIP3 OH2 2332 1.199 0.980 2.950 -0.1263 -0.0588 0.3371 15253TIP3 H1 2333 1.272 0.959 2.891 -0.5675 -2.1649 0.4436 15253TIP3 H2 2334 1.242 1.009 3.031 0.5624 0.0051 -0.0405 15254TIP3 OH2 2335 6.548 0.744 13.522 -0.2269 0.7111 0.0502 15254TIP3 H1 2336 6.481 0.676 13.526 -1.0707 1.5000 -0.0872 15254TIP3 H2 2337 6.550 0.781 13.610 -1.8736 2.3970 -0.5241 15255TIP3 OH2 2338 1.288 1.689 10.023 -0.1683 -0.1429 0.0585 15255TIP3 H1 2339 1.349 1.688 9.949 -0.5748 -3.3345 -0.3561 15255TIP3 H2 2340 1.302 1.606 10.067 -0.4101 1.3967 3.2868 15256TIP3 OH2 2341 2.550 1.626 4.540 -0.2273 0.0182 0.5443 15256TIP3 H1 2342 2.640 1.636 4.571 -0.3231 -1.3231 1.3469 15256TIP3 H2 2343 2.499 1.686 4.594 0.2845 1.5474 -0.5985 15257TIP3 OH2 2344 7.256 9.002 2.992 0.6368 0.2324 -0.2295 15257TIP3 H1 2345 7.238 8.982 3.084 1.6143 0.2877 -0.0118 15257TIP3 H2 2346 7.308 8.927 2.961 1.5825 0.9054 -0.3089 15258TIP3 OH2 2347 5.097 6.595 13.593 0.5559 -0.5530 -0.1842 15258TIP3 H1 2348 5.067 6.504 13.591 -1.0769 -0.0884 1.0291 15258TIP3 H2 2349 5.041 6.637 13.658 0.0784 1.7311 -1.9650 15259TIP3 OH2 2350 9.865 3.690 10.553 -0.4650 -0.1474 -0.1042 15259TIP3 H1 2351 9.927 3.714 10.622 3.2853 0.6505 -3.3842 15259TIP3 H2 2352 9.845 3.773 10.510 0.7398 -1.0271 -2.4975 15260TIP3 OH2 2353 7.915 4.286 10.326 -0.9133 -0.0364 0.5678 15260TIP3 H1 2354 7.851 4.248 10.264 -0.9868 -1.3958 1.4370 15260TIP3 H2 2355 7.999 4.251 10.297 -0.7825 0.3684 0.4606 15261TIP3 OH2 2356 4.946 3.905 3.579 -0.3280 -0.5159 -0.1537 15261TIP3 H1 2357 5.017 3.970 3.572 -0.5688 -0.2497 -0.1418 15261TIP3 H2 2358 4.985 3.834 3.630 -0.0919 -0.3368 -0.0773 15262TIP3 OH2 2359 9.046 7.548 12.359 -0.1439 0.3135 -0.4260 15262TIP3 H1 2360 8.952 7.531 12.358 -0.0620 -0.2346 0.3464 15262TIP3 H2 2361 9.086 7.464 12.337 0.1990 0.1312 0.8163 15263TIP3 OH2 2362 3.476 9.322 9.991 0.3887 -0.2922 -0.3559 15263TIP3 H1 2363 3.472 9.376 10.070 -0.5769 0.0309 -0.6111 15263TIP3 H2 2364 3.544 9.258 10.010 0.7117 0.2644 0.4322 15264TIP3 OH2 2365 9.375 0.215 0.324 -0.7406 0.5456 -0.4937 15264TIP3 H1 2366 9.335 0.130 0.343 -0.3469 0.2248 -1.0505 15264TIP3 H2 2367 9.469 0.198 0.330 -0.6662 1.0033 -0.3685 15265TIP3 OH2 2368 3.417 7.747 4.007 -0.0479 -1.3839 -0.1175 15265TIP3 H1 2369 3.506 7.776 4.029 -0.0459 -2.0830 0.8458 15265TIP3 H2 2370 3.360 7.809 4.054 -0.1022 -0.5627 -1.2151 15266TIP3 OH2 2371 1.141 6.488 0.867 0.1685 -0.2826 -0.4590 15266TIP3 H1 2372 1.050 6.504 0.890 -0.1104 -2.0880 -0.1213 15266TIP3 H2 2373 1.184 6.572 0.879 -0.1444 -0.5199 5.9527 15267TIP3 OH2 2374 1.286 10.345 11.102 -0.3834 0.3516 -0.1751 15267TIP3 H1 2375 1.329 10.353 11.187 -1.5606 4.3041 0.2520 15267TIP3 H2 2376 1.193 10.346 11.123 -0.6803 0.8024 -1.4709 15268TIP3 OH2 2377 6.943 9.961 9.493 -0.7090 -0.2645 -0.8363 15268TIP3 H1 2378 6.977 9.906 9.422 -0.4043 -0.4145 -0.5771 15268TIP3 H2 2379 6.870 10.009 9.453 -1.2579 -1.1693 -0.9436 15269TIP3 OH2 2380 0.249 1.866 11.821 0.9543 0.3377 -0.5078 15269TIP3 H1 2381 0.330 1.907 11.790 1.4114 1.0923 1.5116 15269TIP3 H2 2382 0.276 1.813 11.896 -0.0972 -1.3866 -1.2745 15270TIP3 OH2 2383 8.793 4.207 13.503 -0.1735 -0.1140 -0.2050 15270TIP3 H1 2384 8.850 4.210 13.580 -0.3702 -0.6575 -0.0304 15270TIP3 H2 2385 8.740 4.128 13.516 -1.3627 0.6835 -0.0738 15271TIP3 OH2 2386 3.797 7.834 3.795 -0.6243 0.3208 0.5406 15271TIP3 H1 2387 3.832 7.776 3.728 -1.1705 -0.5930 1.0230 15271TIP3 H2 2388 3.821 7.922 3.766 1.3632 -0.2120 0.4527 15272TIP3 OH2 2389 8.817 8.300 9.308 0.4351 0.0986 0.3186 15272TIP3 H1 2390 8.786 8.236 9.244 1.3868 -2.2429 2.0453 15272TIP3 H2 2391 8.909 8.277 9.322 1.2641 2.8450 -0.0437 15273TIP3 OH2 2392 1.485 7.825 13.061 0.5451 -0.5636 -0.1734 15273TIP3 H1 2393 1.580 7.835 13.056 0.3013 1.7200 -1.1935 15273TIP3 H2 2394 1.457 7.818 12.969 -0.3928 0.2608 0.0399 15274TIP3 OH2 2395 11.480 8.114 12.846 -0.6643 0.2956 -0.5993 15274TIP3 H1 2396 11.420 8.108 12.920 -0.6009 0.1523 -0.5584 15274TIP3 H2 2397 11.427 8.148 12.775 -1.3131 -1.6663 -1.1213 15275TIP3 OH2 2398 10.094 11.567 2.653 -0.3071 0.4006 -0.4971 15275TIP3 H1 2399 10.048 11.582 2.570 0.5211 -1.9410 -1.4457 15275TIP3 H2 2400 10.184 11.594 2.635 -0.4429 1.3480 0.1638 15276TIP3 OH2 2401 6.826 9.925 13.315 0.1646 -0.6208 -0.0754 15276TIP3 H1 2402 6.733 9.917 13.298 0.2441 1.4504 -1.7841 15276TIP3 H2 2403 6.832 9.941 13.409 -1.2033 -0.5647 0.0191 15277TIP3 OH2 2404 8.107 10.324 1.179 -0.3782 -0.5132 0.0425 15277TIP3 H1 2405 8.114 10.384 1.253 -1.5825 1.2627 -1.1925 15277TIP3 H2 2406 8.198 10.300 1.159 0.1608 1.0174 0.5013 15278TIP3 OH2 2407 1.802 8.176 2.737 0.0187 0.2320 0.0453 15278TIP3 H1 2408 1.819 8.195 2.829 0.6187 3.6297 -0.6162 15278TIP3 H2 2409 1.708 8.165 2.731 -0.2951 2.0668 0.8515 15279TIP3 OH2 2410 0.217 11.088 0.377 0.2062 0.2643 0.5896 15279TIP3 H1 2411 0.133 11.043 0.364 -0.2120 1.0633 0.4089 15279TIP3 H2 2412 0.238 11.125 0.291 0.8744 -0.1286 0.5757 15280TIP3 OH2 2413 2.686 7.905 3.883 0.0754 0.2923 0.2301 15280TIP3 H1 2414 2.751 7.900 3.954 -1.7473 1.9019 2.1248 15280TIP3 H2 2415 2.603 7.888 3.925 -0.9498 -0.3347 -1.8928 15281TIP3 OH2 2416 4.018 7.462 13.114 -0.1265 0.3129 -0.3927 15281TIP3 H1 2417 3.965 7.405 13.059 -0.1130 0.8751 -0.9965 15281TIP3 H2 2418 3.996 7.436 13.204 0.0536 -0.7936 -0.6516 15282TIP3 OH2 2419 8.495 3.463 0.633 0.0447 -0.0478 0.3067 15282TIP3 H1 2420 8.579 3.493 0.598 -0.2789 0.7964 0.2102 15282TIP3 H2 2421 8.443 3.442 0.555 -0.1267 0.2884 0.3253 15283TIP3 OH2 2422 6.902 8.705 0.528 0.0370 0.2339 -0.0518 15283TIP3 H1 2423 6.848 8.782 0.509 -0.5440 0.0164 0.6448 15283TIP3 H2 2424 6.962 8.698 0.453 -1.5393 -0.0733 -1.3430 15284TIP3 OH2 2425 4.072 2.511 12.144 -0.5974 0.3542 -0.2799 15284TIP3 H1 2426 4.129 2.560 12.084 -1.1611 -0.9802 -2.0095 15284TIP3 H2 2427 4.010 2.576 12.176 -0.3262 1.1055 -1.2349 15285TIP3 OH2 2428 0.108 8.578 3.202 0.4717 -0.2692 0.1347 15285TIP3 H1 2429 0.018 8.557 3.177 0.4538 0.6206 -0.5673 15285TIP3 H2 2430 0.140 8.498 3.244 -0.6081 -0.6284 0.2984 15286TIP3 OH2 2431 3.971 11.069 11.859 0.1046 -0.0052 -0.3021 15286TIP3 H1 2432 3.958 11.042 11.768 -1.3945 1.1738 -0.4740 15286TIP3 H2 2433 3.883 11.090 11.891 0.5239 -0.9165 1.6136 15287TIP3 OH2 2434 3.307 11.544 12.102 0.5027 -0.0010 0.1964 15287TIP3 H1 2435 3.370 11.540 12.030 1.5801 0.8055 1.0416 15287TIP3 H2 2436 3.242 11.608 12.074 1.7373 1.4582 0.5115 15288TIP3 OH2 2437 7.708 10.811 12.204 -0.0792 0.4388 -0.0691 15288TIP3 H1 2438 7.627 10.761 12.212 0.9542 -0.9603 2.9854 15288TIP3 H2 2439 7.776 10.745 12.187 0.8978 1.1156 1.0305 15289TIP3 OH2 2440 1.018 1.717 9.875 0.6217 0.0344 -0.2158 15289TIP3 H1 2441 1.096 1.760 9.841 1.4266 0.5376 2.0775 15289TIP3 H2 2442 1.020 1.735 9.969 -1.7606 -0.7559 0.0487 15290TIP3 OH2 2443 1.330 10.772 11.905 -0.0648 -0.1562 -0.0867 15290TIP3 H1 2444 1.308 10.838 11.971 1.4830 -0.1257 0.4515 15290TIP3 H2 2445 1.324 10.819 11.822 -1.2185 0.0285 0.0780 15291TIP3 OH2 2446 1.214 2.526 12.567 -0.2248 0.1881 0.4809 15291TIP3 H1 2447 1.246 2.568 12.647 0.2245 -0.4661 0.6524 15291TIP3 H2 2448 1.282 2.544 12.502 -0.5267 0.6053 0.2720 15292TIP3 OH2 2449 1.418 0.932 11.349 -0.4290 0.3896 0.3103 15292TIP3 H1 2450 1.324 0.926 11.332 0.0102 1.1598 -3.2682 15292TIP3 H2 2451 1.456 0.961 11.265 3.1625 -1.2199 1.1674 15293TIP3 OH2 2452 0.848 10.323 11.381 -0.0247 -0.0094 0.5921 15293TIP3 H1 2453 0.783 10.357 11.443 0.0262 0.2366 0.5082 15293TIP3 H2 2454 0.932 10.336 11.424 0.0263 0.3415 0.3870 15294TIP3 OH2 2455 1.663 10.544 1.913 -0.2607 0.3595 -0.0412 15294TIP3 H1 2456 1.729 10.613 1.911 -1.6145 1.8259 -3.6847 15294TIP3 H2 2457 1.605 10.568 1.985 0.1283 2.2737 -0.3143 15295TIP3 OH2 2458 2.200 4.716 12.651 -0.2683 -0.2189 0.0622 15295TIP3 H1 2459 2.251 4.777 12.599 -1.8708 1.4075 0.2903 15295TIP3 H2 2460 2.114 4.714 12.608 -0.8566 -0.7749 1.2133 15296TIP3 OH2 2461 9.004 6.270 10.028 -0.0444 0.1366 -0.1159 15296TIP3 H1 2462 9.035 6.361 10.031 0.5975 -0.0238 -1.0772 15296TIP3 H2 2463 8.926 6.273 9.972 -1.9574 0.5627 2.4179 15297TIP3 OH2 2464 3.798 5.936 1.138 0.3197 0.0140 -0.3385 15297TIP3 H1 2465 3.709 5.947 1.171 -0.9840 -3.1949 -2.2584 15297TIP3 H2 2466 3.789 5.942 1.043 2.2303 -0.0335 -0.5604 15298TIP3 OH2 2467 10.561 11.231 11.277 0.0190 -0.4006 0.4532 15298TIP3 H1 2468 10.515 11.178 11.211 0.9908 0.6514 -1.1606 15298TIP3 H2 2469 10.652 11.202 11.271 0.2098 0.0769 0.9581 15299TIP3 OH2 2470 2.514 2.569 12.445 0.4214 0.0063 0.0144 15299TIP3 H1 2471 2.603 2.550 12.475 0.0504 0.1442 1.2384 15299TIP3 H2 2472 2.514 2.663 12.428 0.5850 -0.0442 -0.2769 15300TIP3 OH2 2473 9.638 2.838 13.051 0.2545 0.5136 0.5330 15300TIP3 H1 2474 9.669 2.762 13.100 -0.5937 -1.4816 -1.8270 15300TIP3 H2 2475 9.546 2.819 13.035 -0.9293 3.6820 2.6424 15301TIP3 OH2 2476 7.139 10.072 1.257 0.0873 0.2454 0.0298 15301TIP3 H1 2477 7.234 10.065 1.244 0.1945 0.6095 0.5726 15301TIP3 H2 2478 7.110 9.982 1.270 0.5259 0.2129 0.8967 15302TIP3 OH2 2479 1.598 2.995 13.316 0.4334 -0.0409 0.8655 15302TIP3 H1 2480 1.601 2.955 13.403 2.4301 -2.3252 -0.1137 15302TIP3 H2 2481 1.670 3.058 13.316 3.1352 -2.8622 -0.1922 15303TIP3 OH2 2482 4.254 1.222 8.842 0.6927 0.3978 -0.2893 15303TIP3 H1 2483 4.202 1.145 8.818 0.1805 0.9647 -1.0173 15303TIP3 H2 2484 4.316 1.189 8.907 1.2508 -0.9129 -1.4262 15304TIP3 OH2 2485 5.943 0.320 0.171 0.0991 -0.0388 -0.5179 15304TIP3 H1 2486 5.944 0.244 0.229 0.8805 0.2783 -0.1062 15304TIP3 H2 2487 5.934 0.282 0.083 -1.5169 -0.5016 -0.1905 15305TIP3 OH2 2488 3.075 8.268 1.197 0.6543 0.0774 0.3544 15305TIP3 H1 2489 2.982 8.255 1.181 0.3473 0.8718 1.3725 15305TIP3 H2 2490 3.100 8.341 1.140 0.4484 0.4287 0.7112 15306TIP3 OH2 2491 1.344 0.285 0.562 -0.4213 -0.2748 -0.2573 15306TIP3 H1 2492 1.316 0.353 0.502 0.6024 -0.1247 -0.5805 15306TIP3 H2 2493 1.266 0.266 0.615 -1.6141 -1.0320 -2.1749 15307TIP3 OH2 2494 2.073 10.236 12.723 0.1952 0.2670 0.5550 15307TIP3 H1 2495 2.056 10.315 12.773 1.8501 2.6402 -2.3255 15307TIP3 H2 2496 2.016 10.243 12.646 0.2132 -1.4742 0.3342 15308TIP3 OH2 2497 9.103 9.460 11.818 0.6652 -0.0159 0.5445 15308TIP3 H1 2498 9.085 9.454 11.912 -0.1543 0.3336 0.4129 15308TIP3 H2 2499 9.181 9.515 11.812 1.0249 -0.4591 1.0460 15309TIP3 OH2 2500 0.877 8.287 11.458 0.0608 0.1905 0.4467 15309TIP3 H1 2501 0.873 8.196 11.428 1.1380 0.6917 -1.3969 15309TIP3 H2 2502 0.865 8.339 11.378 1.6016 1.6318 1.0927 15310TIP3 OH2 2503 3.867 10.127 8.409 -0.3334 -0.3665 0.4212 15310TIP3 H1 2504 3.891 10.034 8.408 1.7994 0.1302 -0.0017 15310TIP3 H2 2505 3.850 10.148 8.318 0.5572 -0.0588 0.3113 15311TIP3 OH2 2506 4.692 9.657 13.332 0.5157 0.3555 0.5543 15311TIP3 H1 2507 4.723 9.579 13.286 2.0895 -0.5527 2.9356 15311TIP3 H2 2508 4.597 9.646 13.337 0.7025 -1.4640 0.8587 15312TIP3 OH2 2509 5.289 10.311 13.122 -0.0953 0.0786 0.1911 15312TIP3 H1 2510 5.310 10.325 13.214 2.4331 0.1603 -0.3277 15312TIP3 H2 2511 5.233 10.234 13.122 1.1549 -0.9033 1.7135 15313TIP3 OH2 2512 4.042 5.725 2.369 -0.2566 -0.2732 0.3417 15313TIP3 H1 2513 4.111 5.778 2.408 0.2120 -0.9021 0.3801 15313TIP3 H2 2514 4.088 5.660 2.317 -0.8586 0.0045 -0.5489 15314TIP3 OH2 2515 9.831 9.753 0.872 0.4604 0.0905 0.2120 15314TIP3 H1 2516 9.786 9.699 0.938 0.0675 -0.3417 -0.4009 15314TIP3 H2 2517 9.797 9.722 0.788 1.6060 0.0320 -0.2523 15315TIP3 OH2 2518 4.907 10.644 9.840 0.3422 -0.0364 0.0361 15315TIP3 H1 2519 4.850 10.616 9.769 1.0289 -1.0948 -0.1074 15315TIP3 H2 2520 4.848 10.651 9.916 -0.6666 2.3703 -0.8499 15316TIP3 OH2 2521 2.493 5.011 10.786 -0.1346 -0.3014 0.5281 15316TIP3 H1 2522 2.452 4.958 10.718 1.2526 -0.6778 -0.0384 15316TIP3 H2 2523 2.486 5.100 10.754 1.5016 -0.5702 -0.6806 15317TIP3 OH2 2524 1.276 4.992 11.622 0.1339 -0.0494 0.6899 15317TIP3 H1 2525 1.226 5.061 11.665 -0.8270 0.2109 -0.7646 15317TIP3 H2 2526 1.265 4.916 11.679 1.1160 0.9355 2.2537 15318TIP3 OH2 2527 1.275 5.597 11.658 0.0398 -0.2370 -0.5018 15318TIP3 H1 2528 1.206 5.564 11.599 -0.3132 -1.9311 0.7795 15318TIP3 H2 2529 1.228 5.617 11.739 0.7306 0.7490 -0.3415 15319TIP3 OH2 2530 3.962 7.560 12.826 0.4161 0.0734 0.3184 15319TIP3 H1 2531 3.916 7.632 12.784 0.3041 0.9794 1.9345 15319TIP3 H2 2532 3.901 7.486 12.821 -0.0097 0.4534 -0.1604 15320TIP3 OH2 2533 7.743 1.162 3.589 -0.8504 -0.3925 0.3849 15320TIP3 H1 2534 7.838 1.167 3.579 -0.5864 -0.8779 2.3476 15320TIP3 H2 2535 7.718 1.089 3.533 -0.3375 0.8009 -1.5043 15321TIP3 OH2 2536 4.713 9.321 12.248 -0.3754 0.2829 0.2270 15321TIP3 H1 2537 4.691 9.376 12.323 -0.6121 0.0333 0.3440 15321TIP3 H2 2538 4.634 9.321 12.194 0.2008 1.4520 -0.6412 15322TIP3 OH2 2539 3.171 11.058 10.801 -0.6799 -0.0564 -0.2188 15322TIP3 H1 2540 3.169 11.141 10.849 -0.4704 0.3544 -0.9043 15322TIP3 H2 2541 3.263 11.033 10.800 -0.5707 0.3293 -1.0434 15323TIP3 OH2 2542 5.322 9.865 13.150 0.2725 -0.4223 0.0298 15323TIP3 H1 2543 5.257 9.924 13.112 0.1694 -0.3258 0.3500 15323TIP3 H2 2544 5.328 9.892 13.241 0.7465 -0.4464 0.0072 15324TIP3 OH2 2545 4.843 8.100 3.248 0.0997 -0.6840 -0.5310 15324TIP3 H1 2546 4.794 8.112 3.329 1.4581 -0.9702 0.3530 15324TIP3 H2 2547 4.891 8.018 3.260 -0.7342 -1.4754 -2.1847 15325TIP3 OH2 2548 7.071 8.401 9.230 -0.5119 0.0326 -0.7283 15325TIP3 H1 2549 7.092 8.455 9.153 -1.3573 -0.5645 -1.4041 15325TIP3 H2 2550 6.977 8.414 9.243 -0.6106 -0.8022 -0.5442 15326TIP3 OH2 2551 10.050 1.034 9.848 -0.3484 -0.5433 0.2507 15326TIP3 H1 2552 10.084 1.074 9.928 -1.3763 -2.9404 2.0386 15326TIP3 H2 2553 10.003 1.104 9.803 0.2885 0.8778 1.7182 15327TIP3 OH2 2554 1.501 3.537 0.006 0.1795 -0.0381 -0.0441 15327TIP3 H1 2555 1.478 3.448 -0.019 -0.4251 -0.1102 0.7454 15327TIP3 H2 2556 1.591 3.530 0.038 -0.5589 -0.7951 2.0456 15328TIP3 OH2 2557 9.186 9.183 12.518 -0.2508 -0.2955 0.3376 15328TIP3 H1 2558 9.134 9.176 12.438 -1.3709 -0.1074 1.0311 15328TIP3 H2 2559 9.274 9.156 12.492 -0.7511 -0.8818 -0.8060 15329TIP3 OH2 2560 2.391 6.907 11.422 0.2371 0.3735 -0.2341 15329TIP3 H1 2561 2.480 6.941 11.412 0.7211 -0.5246 0.8298 15329TIP3 H2 2562 2.357 6.951 11.500 -0.4048 0.9838 -0.8423 15330TIP3 OH2 2563 1.364 11.297 10.705 1.0584 0.4781 0.3053 15330TIP3 H1 2564 1.413 11.233 10.653 -0.7259 -1.4972 0.8666 15330TIP3 H2 2565 1.391 11.382 10.671 1.6147 -0.6499 -2.3430 15331TIP3 OH2 2566 4.391 9.758 8.473 -0.4380 0.1611 -0.2538 15331TIP3 H1 2567 4.431 9.741 8.387 -1.9573 2.2875 -1.4695 15331TIP3 H2 2568 4.392 9.854 8.481 -0.7260 0.0214 1.9345 15332TIP3 OH2 2569 11.299 5.800 2.834 -0.1876 -0.5557 0.0477 15332TIP3 H1 2570 11.242 5.871 2.863 -0.3440 0.0698 -1.6999 15332TIP3 H2 2571 11.271 5.724 2.885 1.2165 0.9569 3.3906 15333TIP3 OH2 2572 3.580 7.081 10.845 -0.2110 -0.7068 1.0139 15333TIP3 H1 2573 3.518 7.106 10.777 0.4927 0.4372 0.7686 15333TIP3 H2 2574 3.655 7.043 10.797 0.1056 -0.2862 1.1703 15334TIP3 OH2 2575 5.010 9.409 9.665 0.0586 -0.5670 0.5228 15334TIP3 H1 2576 5.080 9.401 9.730 1.7138 -1.1208 -1.2283 15334TIP3 H2 2577 4.976 9.320 9.656 0.1336 -0.5790 0.3407 15335TIP3 OH2 2578 0.955 3.935 10.735 0.1813 0.2898 -0.2644 15335TIP3 H1 2579 0.875 3.957 10.782 -0.3593 -0.8520 -0.6204 15335TIP3 H2 2580 0.995 3.865 10.786 -0.4246 -0.9829 -1.4473 15336TIP3 OH2 2581 10.915 5.079 8.643 -0.0662 0.7224 -0.1586 15336TIP3 H1 2582 10.907 5.015 8.572 1.5207 0.1563 0.1259 15336TIP3 H2 2583 10.861 5.043 8.714 1.9316 -1.1143 0.5143 15337TIP3 OH2 2584 3.298 10.976 10.207 -0.6437 -0.0530 -0.8465 15337TIP3 H1 2585 3.346 10.901 10.242 -1.1107 0.1723 0.3070 15337TIP3 H2 2586 3.211 10.942 10.186 -0.6191 0.0025 -1.0487 15338TIP3 OH2 2587 9.708 0.528 3.470 -0.0218 0.1340 -0.7128 15338TIP3 H1 2588 9.683 0.473 3.396 0.5439 -1.5579 0.3124 15338TIP3 H2 2589 9.640 0.513 3.535 -0.1872 1.1413 -0.6421 15339TIP3 OH2 2590 6.146 6.345 1.430 -0.6325 -0.0471 0.2320 15339TIP3 H1 2591 6.145 6.439 1.409 -1.2717 0.0029 0.4863 15339TIP3 H2 2592 6.142 6.342 1.526 -0.9743 -0.3378 0.2100 15340TIP3 OH2 2593 11.316 10.813 10.461 0.2787 0.5808 0.2497 15340TIP3 H1 2594 11.243 10.874 10.469 -1.0385 -0.8908 -0.2645 15340TIP3 H2 2595 11.305 10.753 10.534 -0.3382 -0.9962 -1.0991 15341TIP3 OH2 2596 9.899 1.767 4.224 -0.3326 -0.0212 0.2731 15341TIP3 H1 2597 9.902 1.792 4.132 -2.0967 -2.7632 -0.6409 15341TIP3 H2 2598 9.854 1.839 4.267 0.1001 1.0919 -1.0605 15342TIP3 OH2 2599 9.785 8.639 12.396 -0.3833 -0.3953 0.0921 15342TIP3 H1 2600 9.872 8.651 12.434 -0.3252 0.0028 -0.1606 15342TIP3 H2 2601 9.769 8.545 12.402 0.4814 -0.6081 -0.7593 15343TIP3 OH2 2602 1.880 10.773 1.231 0.1993 0.3828 0.2159 15343TIP3 H1 2603 1.876 10.745 1.322 -0.8042 -0.2275 -0.0001 15343TIP3 H2 2604 1.800 10.739 1.192 -0.3756 2.3393 -0.4229 15344TIP3 OH2 2605 3.459 10.406 8.887 0.3410 0.4989 -0.6353 15344TIP3 H1 2606 3.553 10.420 8.872 0.6190 -1.2378 -0.8063 15344TIP3 H2 2607 3.431 10.353 8.812 -0.3157 -0.6622 0.3880 15345TIP3 OH2 2608 4.408 8.347 13.070 -0.3025 -0.2409 0.3952 15345TIP3 H1 2609 4.388 8.284 13.000 -0.4942 -0.7678 0.9216 15345TIP3 H2 2610 4.452 8.296 13.137 -0.6215 0.1494 0.9105 15346TIP3 OH2 2611 5.587 0.498 10.680 0.6683 -0.0023 -0.0476 15346TIP3 H1 2612 5.627 0.436 10.619 -0.5843 -0.9002 -0.0078 15346TIP3 H2 2613 5.570 0.446 10.759 0.8634 0.7574 0.5058 15347TIP3 OH2 2614 0.487 5.452 11.790 -0.0778 -0.0319 -0.3901 15347TIP3 H1 2615 0.427 5.517 11.827 -0.3186 -0.7913 0.5947 15347TIP3 H2 2616 0.572 5.494 11.792 -0.3875 0.6266 -0.7204 15348TIP3 OH2 2617 0.428 9.118 10.351 -0.2576 0.5339 -0.2624 15348TIP3 H1 2618 0.407 9.047 10.411 1.7512 -0.4380 -0.6155 15348TIP3 H2 2619 0.452 9.191 10.408 -0.3178 0.2517 0.1285 15349TIP3 OH2 2620 10.583 0.461 11.548 -0.4206 -0.1157 -0.2515 15349TIP3 H1 2621 10.595 0.367 11.560 -2.3234 -0.2126 1.3670 15349TIP3 H2 2622 10.651 0.501 11.602 0.0688 -0.5365 -0.5434 15350TIP3 OH2 2623 5.045 0.562 10.546 -0.2912 -0.1956 0.2750 15350TIP3 H1 2624 4.999 0.631 10.595 1.0760 -0.3535 1.8623 15350TIP3 H2 2625 4.975 0.506 10.513 -1.2891 -0.3512 2.4832 15351TIP3 OH2 2626 9.771 7.485 11.475 -0.0067 0.3283 -0.1954 15351TIP3 H1 2627 9.712 7.426 11.429 0.6393 -0.0177 -0.5929 15351TIP3 H2 2628 9.855 7.474 11.431 0.4329 0.5818 0.5648 15352TIP3 OH2 2629 10.728 4.276 13.175 -0.2486 -0.3238 -0.1359 15352TIP3 H1 2630 10.654 4.334 13.159 0.8117 0.9818 -0.4743 15352TIP3 H2 2631 10.689 4.188 13.179 -1.7462 0.2812 -0.6796 15353TIP3 OH2 2632 6.721 9.786 10.242 1.0194 0.4545 0.3996 15353TIP3 H1 2633 6.787 9.807 10.177 -0.2483 -0.0824 -1.1361 15353TIP3 H2 2634 6.670 9.866 10.252 1.2229 0.5411 0.7529 15354TIP3 OH2 2635 4.832 8.604 2.755 0.0776 0.1228 0.0461 15354TIP3 H1 2636 4.745 8.583 2.787 0.6109 0.1083 1.5909 15354TIP3 H2 2637 4.870 8.520 2.732 0.4951 -0.1642 1.6406 15355TIP3 OH2 2638 1.467 4.284 12.584 -0.3509 -0.2291 -0.2818 15355TIP3 H1 2639 1.539 4.226 12.560 0.0399 0.1084 0.0715 15355TIP3 H2 2640 1.457 4.343 12.509 0.7912 0.7489 0.2960 15356TIP3 OH2 2641 11.420 2.779 1.649 0.2549 0.1882 0.0378 15356TIP3 H1 2642 11.386 2.770 1.560 0.3409 -1.1182 0.1203 15356TIP3 H2 2643 11.486 2.710 1.657 -1.9827 -1.9083 2.1164 15357TIP3 OH2 2644 9.053 6.957 4.063 0.4880 0.0178 -0.3168 15357TIP3 H1 2645 9.004 7.038 4.080 -1.2862 -0.6810 -1.7610 15357TIP3 H2 2646 9.119 6.983 3.998 1.6881 0.8357 1.1818 15358TIP3 OH2 2647 7.270 3.240 4.780 0.4700 0.1820 -0.2943 15358TIP3 H1 2648 7.340 3.206 4.835 1.2892 2.8403 0.4599 15358TIP3 H2 2649 7.303 3.324 4.748 -1.6408 0.6463 -1.4456 15359TIP3 OH2 2650 2.104 0.200 8.924 0.2245 -0.5845 0.0733 15359TIP3 H1 2651 2.118 0.150 8.844 1.2800 -0.9698 0.4853 15359TIP3 H2 2652 2.133 0.288 8.903 -0.7702 -0.3496 -0.3704 15360TIP3 OH2 2653 5.150 1.781 8.777 0.4060 -0.0741 -0.6745 15360TIP3 H1 2654 5.203 1.707 8.748 0.0262 0.1508 -2.0209 15360TIP3 H2 2655 5.163 1.848 8.710 0.5374 1.0043 0.3783 15361TIP3 OH2 2656 2.335 0.195 10.966 0.2513 0.5220 -0.4386 15361TIP3 H1 2657 2.347 0.104 10.938 1.1280 1.3540 -3.0434 15361TIP3 H2 2658 2.424 0.226 10.984 -0.1498 0.5446 1.7863 15362TIP3 OH2 2659 4.595 7.924 10.592 0.4758 -0.5078 -0.3734 15362TIP3 H1 2660 4.600 7.868 10.514 1.3936 0.0189 -0.7001 15362TIP3 H2 2661 4.670 7.982 10.585 -1.2047 1.7431 -0.7819 15363TIP3 OH2 2662 0.172 7.087 1.576 -0.1743 0.5158 -0.1044 15363TIP3 H1 2663 0.194 7.029 1.503 -1.2679 -0.3340 0.2130 15363TIP3 H2 2664 0.108 7.148 1.539 0.2090 0.8858 -0.1686 15364TIP3 OH2 2665 1.383 0.686 12.387 -0.2764 0.2289 -0.2438 15364TIP3 H1 2666 1.456 0.716 12.440 0.0729 0.2244 -0.7150 15364TIP3 H2 2667 1.358 0.762 12.335 0.4005 -0.1782 -1.2057 15365TIP3 OH2 2668 4.552 11.573 3.918 0.4811 -0.3916 0.3033 15365TIP3 H1 2669 4.530 11.571 4.011 -1.1078 -0.4022 -0.0344 15365TIP3 H2 2670 4.473 11.539 3.874 1.2369 -0.4839 -1.0357 15366TIP3 OH2 2671 11.400 6.233 3.963 0.5215 0.1011 -0.2848 15366TIP3 H1 2672 11.329 6.181 4.001 0.5732 0.6333 0.5675 15366TIP3 H2 2673 11.461 6.246 4.035 2.3332 -1.7273 -1.3951 15367TIP3 OH2 2674 4.771 2.627 1.393 0.1868 -0.4923 -0.5607 15367TIP3 H1 2675 4.831 2.692 1.356 -0.5386 0.1487 -0.6383 15367TIP3 H2 2676 4.749 2.571 1.319 -1.0018 0.5905 -1.0735 15368TIP3 OH2 2677 8.232 7.316 9.195 -0.1775 -0.2493 0.0244 15368TIP3 H1 2678 8.324 7.337 9.214 0.3906 -1.4663 -1.2126 15368TIP3 H2 2679 8.188 7.325 9.279 1.1381 0.0344 0.7134 15369TIP3 OH2 2680 11.323 7.065 1.740 0.3587 -0.6068 0.3866 15369TIP3 H1 2681 11.232 7.087 1.723 0.9150 2.7623 1.0662 15369TIP3 H2 2682 11.326 7.043 1.834 0.4354 0.6605 0.6920 15370TIP3 OH2 2683 5.094 0.330 13.197 -0.0392 -0.0796 0.2214 15370TIP3 H1 2684 5.028 0.357 13.261 0.3151 -1.4773 1.2188 15370TIP3 H2 2685 5.177 0.359 13.234 0.4171 -2.8377 1.6098 15371TIP3 OH2 2686 4.038 7.697 10.419 0.1053 -0.3750 0.2928 15371TIP3 H1 2687 4.093 7.762 10.462 1.5571 -0.8956 -0.6864 15371TIP3 H2 2688 3.951 7.737 10.414 0.9826 1.5665 -0.4394 15372TIP3 OH2 2689 3.350 2.431 8.666 -0.7411 0.6696 -0.1274 15372TIP3 H1 2690 3.275 2.399 8.717 -1.9191 -1.0012 -2.6709 15372TIP3 H2 2691 3.388 2.352 8.627 1.2219 1.6861 -0.3908 15373TIP3 OH2 2692 9.428 9.894 12.340 0.3713 0.1393 -0.0869 15373TIP3 H1 2693 9.492 9.863 12.404 1.4177 -0.7063 -1.4744 15373TIP3 H2 2694 9.480 9.950 12.281 -0.6465 1.2309 0.0357 15374TIP3 OH2 2695 1.771 0.491 9.955 -0.1469 -0.3744 0.2876 15374TIP3 H1 2696 1.735 0.422 10.010 -2.5714 -0.2777 -1.0358 15374TIP3 H2 2697 1.718 0.569 9.977 0.1318 0.1326 -0.7898 15375TIP3 OH2 2698 10.245 11.193 2.101 0.4292 0.2583 -0.0669 15375TIP3 H1 2699 10.264 11.105 2.133 0.8255 0.2067 -0.4301 15375TIP3 H2 2700 10.228 11.181 2.007 0.4128 0.5541 -0.1025 15376TIP3 OH2 2701 5.168 7.324 9.854 0.3015 -0.0210 -0.8522 15376TIP3 H1 2702 5.074 7.320 9.836 0.6014 -0.0353 -2.5052 15376TIP3 H2 2703 5.199 7.234 9.840 0.6152 0.0418 -0.5816 15377TIP3 OH2 2704 8.299 1.793 12.542 -0.5613 -0.1829 0.2778 15377TIP3 H1 2705 8.342 1.723 12.591 -0.1846 0.0633 0.2966 15377TIP3 H2 2706 8.211 1.799 12.581 -0.2100 0.1322 1.0470 15378TIP3 OH2 2707 10.999 8.476 12.365 0.0728 -0.6145 -0.5127 15378TIP3 H1 2708 10.906 8.466 12.386 -0.0605 0.5705 -0.5073 15378TIP3 H2 2709 11.045 8.451 12.446 -0.2527 -0.7775 -0.3783 15379TIP3 OH2 2710 7.677 6.169 2.514 0.4316 -0.2484 -0.0325 15379TIP3 H1 2711 7.749 6.106 2.511 -1.1036 -2.0764 -0.8523 15379TIP3 H2 2712 7.656 6.177 2.607 0.9291 -0.5910 0.1148 15380TIP3 OH2 2713 6.791 1.862 9.767 0.2623 0.4625 1.1776 15380TIP3 H1 2714 6.867 1.864 9.825 0.0556 -4.1640 2.0486 15380TIP3 H2 2715 6.719 1.893 9.822 0.9866 2.1434 1.2507 15381TIP3 OH2 2716 7.246 8.021 1.189 0.1494 0.3042 0.1435 15381TIP3 H1 2717 7.206 8.057 1.268 1.6299 3.0934 -0.2228 15381TIP3 H2 2718 7.304 7.952 1.221 0.5002 1.1878 1.5048 15382TIP3 OH2 2719 11.479 11.291 8.955 0.2992 -0.6038 -0.1861 15382TIP3 H1 2720 11.431 11.311 8.874 0.2026 0.0673 0.0322 15382TIP3 H2 2721 11.417 11.241 9.008 0.1107 -0.4219 -0.2326 15383TIP3 OH2 2722 10.673 10.622 11.614 -0.3338 -0.2015 -0.1424 15383TIP3 H1 2723 10.674 10.609 11.519 0.4656 -1.1800 -0.0185 15383TIP3 H2 2724 10.737 10.692 11.629 -1.1588 0.6338 -0.3892 15384TIP3 OH2 2725 3.535 6.514 0.117 0.1830 -0.0294 -0.4634 15384TIP3 H1 2726 3.543 6.505 0.022 0.4551 0.0609 -0.4498 15384TIP3 H2 2727 3.568 6.602 0.136 2.8392 -1.0493 0.0195 15385TIP3 OH2 2728 1.866 0.538 9.703 0.5456 0.3354 -0.0702 15385TIP3 H1 2729 1.863 0.512 9.795 1.7296 0.7815 0.1076 15385TIP3 H2 2730 1.942 0.492 9.667 0.1701 0.2701 -0.8008 15386TIP3 OH2 2731 1.481 7.232 10.998 0.8162 -0.9196 -0.1091 15386TIP3 H1 2732 1.509 7.315 10.960 0.7733 -1.6845 -1.9294 15386TIP3 H2 2733 1.551 7.170 10.975 -1.1575 -2.3634 -2.8117 15387TIP3 OH2 2734 4.134 0.967 11.147 -0.1458 -0.1939 0.0727 15387TIP3 H1 2735 4.086 0.899 11.193 0.2275 -1.1818 -0.9638 15387TIP3 H2 2736 4.222 0.933 11.138 -0.1608 0.0399 -1.2049 15388TIP3 OH2 2737 4.641 6.685 9.955 -0.3334 0.3033 -0.3210 15388TIP3 H1 2738 4.631 6.778 9.936 -1.8311 0.1847 -0.2195 15388TIP3 H2 2739 4.579 6.668 10.026 -0.2730 -0.8194 -0.5131 15389TIP3 OH2 2740 0.052 2.385 12.098 0.0422 0.0410 -0.1648 15389TIP3 H1 2741 -0.005 2.461 12.091 1.3010 1.3503 2.5488 15389TIP3 H2 2742 0.140 2.419 12.083 0.8455 -0.3799 2.9429 15390TIP3 OH2 2743 1.798 0.878 0.518 0.1817 0.1687 -0.8707 15390TIP3 H1 2744 1.705 0.883 0.498 0.0910 1.5721 -0.2275 15390TIP3 H2 2745 1.802 0.871 0.613 0.7316 0.5398 -0.8632 15391TIP3 OH2 2746 7.537 0.358 0.299 -0.4437 -0.0136 -0.4435 15391TIP3 H1 2747 7.485 0.290 0.257 0.0377 0.5078 -1.9545 15391TIP3 H2 2748 7.627 0.341 0.268 -0.1473 0.6563 0.0301 15392TIP3 OH2 2749 2.168 11.127 9.899 -0.0655 0.1963 -0.2329 15392TIP3 H1 2750 2.199 11.194 9.838 0.6156 0.9632 0.9140 15392TIP3 H2 2751 2.246 11.102 9.949 0.0184 -2.5088 -1.5346 15393TIP3 OH2 2752 11.356 9.704 10.330 0.1783 -0.4601 0.3752 15393TIP3 H1 2753 11.280 9.660 10.369 0.4646 -0.3057 1.1301 15393TIP3 H2 2754 11.405 9.634 10.287 -0.1816 -0.6233 0.2292 15394TIP3 OH2 2755 6.347 9.602 11.586 0.4121 0.5794 -0.0453 15394TIP3 H1 2756 6.416 9.584 11.650 1.1465 1.7201 -0.4861 15394TIP3 H2 2757 6.269 9.620 11.639 0.2460 -1.3568 0.4464 15395TIP3 OH2 2758 1.106 0.041 12.210 0.5206 0.2043 -0.0900 15395TIP3 H1 2759 1.087 0.003 12.124 0.4353 1.4810 -0.6549 15395TIP3 H2 2760 1.098 0.136 12.197 -0.1639 0.3899 1.4928 15396TIP3 OH2 2761 6.731 2.041 0.864 0.2568 -0.1054 -0.1741 15396TIP3 H1 2762 6.726 1.962 0.811 0.5719 -1.8644 2.2568 15396TIP3 H2 2763 6.824 2.064 0.864 0.2232 0.0427 -0.5395 15397TIP3 OH2 2764 2.945 8.758 12.971 -0.0867 -0.1720 0.2563 15397TIP3 H1 2765 2.911 8.671 12.947 -0.4274 0.3896 -1.4733 15397TIP3 H2 2766 2.875 8.799 13.020 -0.1292 -0.6838 0.6274 15398TIP3 OH2 2767 11.563 3.310 0.116 -0.3683 -0.1364 -0.2553 15398TIP3 H1 2768 11.545 3.394 0.159 0.4370 -0.6763 1.1835 15398TIP3 H2 2769 11.625 3.266 0.173 -1.3658 -2.0584 -0.5705 15399TIP3 OH2 2770 4.834 9.255 3.427 0.5299 0.2212 -0.0894 15399TIP3 H1 2771 4.821 9.341 3.387 1.6995 0.3884 -0.1519 15399TIP3 H2 2772 4.760 9.203 3.397 0.5551 0.8010 -1.2102 15400TIP3 OH2 2773 8.056 10.328 13.299 0.4378 -0.1251 0.6183 15400TIP3 H1 2774 8.131 10.302 13.246 0.3101 0.4236 0.1582 15400TIP3 H2 2775 8.074 10.418 13.324 -0.2730 0.1633 0.1265 15401TIP3 OH2 2776 2.164 4.265 12.665 -0.5698 0.2225 -0.3367 15401TIP3 H1 2777 2.144 4.275 12.572 0.5057 0.2715 -0.5752 15401TIP3 H2 2778 2.083 4.230 12.703 -1.4628 1.3920 -1.0531 15402TIP3 OH2 2779 1.909 7.578 13.303 -0.4648 0.4270 -0.8352 15402TIP3 H1 2780 1.895 7.664 13.341 -3.0269 -0.0032 -0.5818 15402TIP3 H2 2781 2.001 7.558 13.320 -0.1098 2.6159 0.0914 15403TIP3 OH2 2782 2.793 0.542 10.951 0.4226 0.4671 -0.2269 15403TIP3 H1 2783 2.867 0.602 10.947 0.9699 -0.1222 0.6803 15403TIP3 H2 2784 2.794 0.497 10.867 0.3803 1.2697 -0.6716 15404TIP3 OH2 2785 2.094 8.671 3.864 -0.1532 -0.6258 -0.2715 15404TIP3 H1 2786 2.129 8.703 3.947 -3.1116 -0.7459 1.1378 15404TIP3 H2 2787 2.119 8.737 3.799 1.4782 -0.1047 0.8457 15405TIP3 OH2 2788 4.106 10.411 8.989 0.1633 -0.4551 -0.3016 15405TIP3 H1 2789 4.065 10.416 9.075 -2.1305 -2.0306 -1.2211 15405TIP3 H2 2790 4.044 10.454 8.930 -0.0266 -2.4699 -1.6621 15406TIP3 OH2 2791 8.770 0.538 2.447 0.2260 -0.3713 0.6804 15406TIP3 H1 2792 8.741 0.450 2.426 -0.4236 -0.0375 0.1327 15406TIP3 H2 2793 8.802 0.532 2.537 -0.7901 -0.9378 1.0206 15407TIP3 OH2 2794 7.912 10.146 1.159 -0.0857 0.2156 -0.2148 15407TIP3 H1 2795 7.984 10.209 1.156 -0.4380 0.6366 0.0392 15407TIP3 H2 2796 7.889 10.132 1.067 0.8706 -0.5740 -0.3533 15408TIP3 OH2 2797 3.466 6.580 9.225 -0.4460 0.0930 -0.4568 15408TIP3 H1 2798 3.475 6.537 9.310 -2.4243 -1.4462 -0.9547 15408TIP3 H2 2799 3.405 6.652 9.240 -0.8850 -0.2492 -0.5876 15409TIP3 OH2 2800 6.403 7.917 13.207 0.6162 0.3284 -0.0791 15409TIP3 H1 2801 6.361 8.003 13.197 0.0459 0.1467 0.7070 15409TIP3 H2 2802 6.445 7.902 13.122 0.3337 1.1783 -0.3859 15410TIP3 OH2 2803 7.780 10.624 11.932 -0.2092 -0.1818 0.0714 15410TIP3 H1 2804 7.836 10.647 12.006 0.5295 0.4125 -0.6360 15410TIP3 H2 2805 7.738 10.543 11.957 0.2932 -0.1693 1.0001 15411TIP3 OH2 2806 2.143 9.943 12.514 -0.0644 -0.0765 0.3189 15411TIP3 H1 2807 2.078 9.885 12.552 -0.2533 -0.6519 -0.8426 15411TIP3 H2 2808 2.101 10.029 12.513 -0.9604 -0.5075 -0.7321 15412TIP3 OH2 2809 7.029 7.090 11.121 0.0670 0.3003 -0.4758 15412TIP3 H1 2810 7.098 7.069 11.058 0.8910 -0.8449 0.7305 15412TIP3 H2 2811 6.974 7.011 11.124 -0.7672 0.8560 -0.7440 15413TIP3 OH2 2812 4.859 5.999 9.935 0.2325 -0.2427 -0.5014 15413TIP3 H1 2813 4.914 6.051 9.877 0.6511 0.2342 0.3107 15413TIP3 H2 2814 4.780 5.981 9.884 -0.5565 2.4000 -0.3370 15414TIP3 OH2 2815 4.186 9.603 12.036 -0.0251 -0.1692 -0.1468 15414TIP3 H1 2816 4.208 9.518 11.996 -1.1326 -0.4306 -0.2409 15414TIP3 H2 2817 4.172 9.582 12.129 0.0723 -0.0182 -0.0981 15415TIP3 OH2 2818 5.741 8.218 11.741 0.0226 -0.6662 0.5897 15415TIP3 H1 2819 5.755 8.278 11.815 2.1925 -2.6457 1.9371 15415TIP3 H2 2820 5.759 8.271 11.663 0.1268 0.8628 1.6038 15416TIP3 OH2 2821 1.654 5.887 8.960 -0.1422 0.9135 0.1990 15416TIP3 H1 2822 1.625 5.968 8.919 0.2785 0.8268 -0.2717 15416TIP3 H2 2823 1.734 5.863 8.914 -1.3209 -0.8360 -1.0511 15417TIP3 OH2 2824 4.634 10.958 0.648 -0.0779 0.5071 0.5377 15417TIP3 H1 2825 4.680 10.983 0.568 0.5581 -0.4789 0.5817 15417TIP3 H2 2826 4.604 11.041 0.686 -0.0818 1.0049 -0.5350 15418TIP3 OH2 2827 1.410 8.054 3.313 0.1096 0.2353 0.6724 15418TIP3 H1 2828 1.433 8.083 3.402 -1.9412 -0.4096 1.4687 15418TIP3 H2 2829 1.348 8.120 3.282 -0.3911 -0.3848 0.3454 15419TIP3 OH2 2830 2.427 0.214 9.484 0.6096 -0.0315 -0.2630 15419TIP3 H1 2831 2.444 0.293 9.431 2.8189 -0.3289 -0.0798 15419TIP3 H2 2832 2.489 0.220 9.557 -0.5293 -0.9973 0.8276 15420TIP3 OH2 2833 11.450 7.624 13.625 -0.1676 0.0072 -0.4836 15420TIP3 H1 2834 11.405 7.661 13.549 -0.9051 -0.3982 -0.2583 15420TIP3 H2 2835 11.419 7.533 13.629 -1.7428 0.5482 1.4608 15421TIP3 OH2 2836 7.280 9.668 9.972 0.6669 -0.1796 0.1354 15421TIP3 H1 2837 7.244 9.605 9.910 0.4147 0.8595 -0.8088 15421TIP3 H2 2838 7.208 9.729 9.989 1.6432 1.3509 -1.0084 15422TIP3 OH2 2839 8.072 3.650 10.325 0.3684 0.2177 0.4128 15422TIP3 H1 2840 8.153 3.645 10.376 0.3196 0.9307 0.5664 15422TIP3 H2 2841 8.100 3.674 10.237 0.2216 2.0657 0.8268 15423TIP3 OH2 2842 0.248 6.488 13.393 0.4745 0.1788 0.1400 15423TIP3 H1 2843 0.299 6.560 13.429 0.7932 0.9642 -1.7475 15423TIP3 H2 2844 0.219 6.519 13.307 -1.0971 -1.1938 0.1100 15424TIP3 OH2 2845 1.940 6.990 13.252 0.3862 0.7486 0.3894 15424TIP3 H1 2846 1.847 6.973 13.265 -0.2893 1.6466 -2.4689 15424TIP3 H2 2847 1.976 7.001 13.340 -1.9646 -0.7277 1.6112 15425TIP3 OH2 2848 4.719 1.517 8.363 0.4700 0.2332 0.0499 15425TIP3 H1 2849 4.747 1.514 8.271 -1.5789 -2.9732 -0.6243 15425TIP3 H2 2850 4.791 1.475 8.411 0.7780 0.3061 -0.3434 15426TIP3 OH2 2851 4.380 7.172 1.937 -0.0807 -0.3668 0.3468 15426TIP3 H1 2852 4.412 7.146 1.851 1.9419 -1.7944 1.4460 15426TIP3 H2 2853 4.349 7.262 1.926 1.0730 -0.1669 -1.6182 15427TIP3 OH2 2854 9.039 5.063 0.136 0.0743 0.0125 0.2519 15427TIP3 H1 2855 9.127 5.059 0.098 -0.1939 1.4457 -0.5872 15427TIP3 H2 2856 9.052 5.042 0.229 1.1313 -0.8281 -0.0609 15428TIP3 OH2 2857 3.766 2.217 0.597 -0.5820 -0.1238 0.1479 15428TIP3 H1 2858 3.855 2.227 0.562 -0.7299 -2.2078 -0.9685 15428TIP3 H2 2859 3.710 2.255 0.530 -0.7035 -1.9324 -0.8450 15429TIP3 OH2 2860 3.650 0.326 9.686 -0.2190 -0.3113 -0.2944 15429TIP3 H1 2861 3.585 0.341 9.617 -0.9613 0.2211 0.5107 15429TIP3 H2 2862 3.636 0.397 9.748 0.1313 -1.0565 0.6512 15430TIP3 OH2 2863 3.754 1.890 9.746 0.1764 -0.1392 -0.1279 15430TIP3 H1 2864 3.733 1.965 9.691 2.1280 1.1877 0.7766 15430TIP3 H2 2865 3.805 1.928 9.818 0.1080 -2.1760 1.0610 15431TIP3 OH2 2866 1.301 5.822 3.413 -0.1719 0.2115 -0.2602 15431TIP3 H1 2867 1.291 5.736 3.454 -0.3597 -0.8598 -2.4059 15431TIP3 H2 2868 1.364 5.807 3.342 -1.4507 1.4288 -1.7154 15432TIP3 OH2 2869 5.701 8.043 13.105 0.0343 -0.3868 -0.4841 15432TIP3 H1 2870 5.622 8.094 13.088 -0.5295 -1.2014 -0.3044 15432TIP3 H2 2871 5.724 8.005 13.020 -0.5136 -1.2031 -0.2789 15433TIP3 OH2 2872 4.367 0.628 10.400 0.4038 -0.5340 0.3504 15433TIP3 H1 2873 4.411 0.703 10.360 -0.6743 0.1933 0.4702 15433TIP3 H2 2874 4.395 0.631 10.492 0.9473 -0.7309 0.1952 15434TIP3 OH2 2875 3.383 10.424 8.321 -0.3786 -0.3409 -0.1272 15434TIP3 H1 2876 3.396 10.360 8.251 -1.0947 -1.2603 0.5675 15434TIP3 H2 2877 3.298 10.464 8.302 -0.2732 -0.1215 -0.1418 15435TIP3 OH2 2878 7.895 3.090 11.400 0.1471 -0.2750 0.0539 15435TIP3 H1 2879 7.811 3.073 11.358 0.4565 -0.6105 -0.4458 15435TIP3 H2 2880 7.949 3.129 11.332 0.4904 -0.3389 0.2825 15436TIP3 OH2 2881 5.148 8.173 10.742 0.3907 0.6922 -0.5439 15436TIP3 H1 2882 5.083 8.226 10.696 1.0191 3.1586 1.2166 15436TIP3 H2 2883 5.098 8.130 10.812 0.3229 1.0804 -0.3526 15437TIP3 OH2 2884 6.564 8.884 0.100 0.3815 -0.2027 0.3982 15437TIP3 H1 2885 6.583 8.860 0.009 -0.1426 0.4347 0.1056 15437TIP3 H2 2886 6.533 8.803 0.140 0.5196 -0.4680 -0.0209 15438TIP3 OH2 2887 1.912 7.569 8.671 -0.0511 -0.6512 -0.1501 15438TIP3 H1 2888 1.901 7.477 8.647 0.1991 -2.2608 4.8383 15438TIP3 H2 2889 1.826 7.596 8.704 0.5967 -0.0703 1.1214 15439TIP3 OH2 2890 3.240 4.438 11.328 -0.1108 -0.4805 -0.6237 15439TIP3 H1 2891 3.211 4.458 11.239 0.6822 -0.2249 -0.8413 15439TIP3 H2 2892 3.333 4.416 11.318 -0.2320 -1.3423 0.0230 15440TIP3 OH2 2893 2.815 3.818 1.783 0.3050 -0.1019 -0.4710 15440TIP3 H1 2894 2.895 3.790 1.828 -0.9981 -0.2614 1.8960 15440TIP3 H2 2895 2.760 3.740 1.780 -1.5669 0.9245 2.2063 15441TIP3 OH2 2896 11.170 9.941 9.489 0.4197 0.0282 0.9901 15441TIP3 H1 2897 11.085 9.914 9.524 0.2334 1.5119 1.7640 15441TIP3 H2 2898 11.211 9.859 9.461 -1.2846 -0.7071 0.5137 15442TIP3 OH2 2899 6.711 8.634 12.668 0.2235 -0.4254 0.2341 15442TIP3 H1 2900 6.640 8.633 12.732 1.3561 -1.8095 1.5423 15442TIP3 H2 2901 6.737 8.726 12.663 -1.5687 0.0957 -0.2136 15443TIP3 OH2 2902 2.145 1.292 12.666 -0.2811 -0.0344 -0.1589 15443TIP3 H1 2903 2.209 1.229 12.697 0.3844 0.1049 -1.2098 15443TIP3 H2 2904 2.061 1.248 12.676 -0.0623 -0.1600 1.3776 15444TIP3 OH2 2905 0.644 5.463 12.660 -0.0825 1.0343 -0.3640 15444TIP3 H1 2906 0.591 5.404 12.606 0.1101 0.5447 -0.0258 15444TIP3 H2 2907 0.583 5.499 12.724 -0.3516 1.7560 -1.0003 15445TIP3 OH2 2908 4.489 7.412 0.373 0.3046 -0.5252 -0.0887 15445TIP3 H1 2909 4.568 7.359 0.363 0.1102 -0.6885 -0.7908 15445TIP3 H2 2910 4.422 7.364 0.325 0.2517 0.6373 -1.2235 15446TIP3 OH2 2911 9.772 4.489 9.474 -0.1083 0.2382 -0.5517 15446TIP3 H1 2912 9.699 4.536 9.515 1.0216 1.0969 0.5523 15446TIP3 H2 2913 9.771 4.402 9.514 0.9363 1.0457 1.3108 15447TIP3 OH2 2914 11.276 0.947 10.582 -0.2838 -0.0481 -0.4056 15447TIP3 H1 2915 11.267 0.909 10.494 2.4071 -0.1013 -0.7602 15447TIP3 H2 2916 11.255 1.040 10.570 3.4348 0.7789 -2.0649 15448TIP3 OH2 2917 11.153 7.841 10.849 -0.1957 0.2763 0.4992 15448TIP3 H1 2918 11.141 7.853 10.755 -1.5697 0.7131 0.7089 15448TIP3 H2 2919 11.176 7.929 10.882 0.3363 0.1140 0.5706 15449TIP3 OH2 2920 6.347 10.815 8.628 0.5531 0.2436 0.6430 15449TIP3 H1 2921 6.409 10.742 8.633 1.0567 0.7105 1.2355 15449TIP3 H2 2922 6.303 10.815 8.713 0.1433 0.2793 0.4357 15450TIP3 OH2 2923 0.122 4.299 12.634 -0.0535 0.3984 0.0395 15450TIP3 H1 2924 0.066 4.242 12.581 2.1342 0.3054 -2.3841 15450TIP3 H2 2925 0.168 4.239 12.693 0.9345 -0.1717 -1.2684 15451TIP3 OH2 2926 5.211 1.294 9.993 -0.0255 0.0809 -0.1725 15451TIP3 H1 2927 5.279 1.231 9.971 1.6503 2.1404 -1.2640 15451TIP3 H2 2928 5.233 1.324 10.081 -0.3916 -0.2795 0.0481 15452TIP3 OH2 2929 3.646 7.916 11.002 0.0953 0.2741 0.4280 15452TIP3 H1 2930 3.587 7.988 10.978 -1.6018 -1.1320 0.1524 15452TIP3 H2 2931 3.622 7.894 11.092 0.6264 0.0721 0.5243 15453TIP3 OH2 2932 7.263 10.797 9.220 -0.0188 0.5192 0.1446 15453TIP3 H1 2933 7.303 10.844 9.293 1.0102 -0.5313 0.2862 15453TIP3 H2 2934 7.302 10.837 9.142 1.7593 -0.8176 0.2909 15454TIP3 OH2 2935 11.344 0.051 0.390 0.2291 0.8483 0.7958 15454TIP3 H1 2936 11.380 0.135 0.418 0.1325 1.0430 0.3445 15454TIP3 H2 2937 11.292 0.071 0.312 -2.4355 0.8830 2.4598 15455TIP3 OH2 2938 -0.005 0.007 12.045 -0.6607 0.2300 0.1869 15455TIP3 H1 2939 0.030 -0.076 12.011 -1.8721 -0.0759 -0.3757 15455TIP3 H2 2940 0.042 0.075 11.996 0.4309 -0.0961 0.7362 15456TIP3 OH2 2941 0.648 8.285 9.591 -0.0046 0.1737 -0.1034 15456TIP3 H1 2942 0.631 8.341 9.515 0.7429 0.8076 0.1860 15456TIP3 H2 2943 0.569 8.293 9.644 -0.5589 -0.3206 -0.8254 15457TIP3 OH2 2944 8.393 8.606 11.509 0.2408 -0.0163 0.4657 15457TIP3 H1 2945 8.420 8.687 11.466 -1.4535 1.3176 1.8018 15457TIP3 H2 2946 8.333 8.633 11.578 0.8763 -2.2798 2.0522 15458TIP3 OH2 2947 5.944 4.971 9.908 -0.6524 0.0436 -0.1555 15458TIP3 H1 2948 5.864 5.001 9.864 -0.7212 -1.9532 -1.5057 15458TIP3 H2 2949 6.001 4.943 9.837 0.5693 -0.1896 0.8900 15459TIP3 OH2 2950 3.120 9.106 11.087 0.0313 0.2520 0.3088 15459TIP3 H1 2951 3.112 9.012 11.100 0.1388 0.2548 0.3871 15459TIP3 H2 2952 3.048 9.144 11.139 -0.6560 0.1483 -0.5414 15460TIP3 OH2 2953 1.754 8.844 11.254 -0.2432 0.1792 -0.3407 15460TIP3 H1 2954 1.802 8.864 11.174 -0.7175 -1.5486 -1.1036 15460TIP3 H2 2955 1.776 8.753 11.273 -3.5190 -0.8465 -0.9730 15461TIP3 OH2 2956 0.611 10.451 9.914 0.1930 -0.1986 0.1285 15461TIP3 H1 2957 0.703 10.435 9.935 0.3121 -0.3279 -0.4591 15461TIP3 H2 2958 0.567 10.454 9.999 0.6404 -0.7636 0.3897 15462TIP3 OH2 2959 5.956 2.457 11.677 0.3244 -0.7090 0.1905 15462TIP3 H1 2960 5.868 2.479 11.706 -0.0652 -1.1932 -0.5822 15462TIP3 H2 2961 5.947 2.442 11.582 1.4881 0.5707 -0.1577 15463TIP3 OH2 2962 6.220 9.639 1.128 -0.5347 0.3723 -0.3382 15463TIP3 H1 2963 6.209 9.732 1.107 0.9441 0.1004 -2.7712 15463TIP3 H2 2964 6.245 9.638 1.220 0.3495 2.4713 -0.4946 15464TIP3 OH2 2965 2.008 8.642 11.252 -0.2753 0.8951 -0.3179 15464TIP3 H1 2966 2.055 8.720 11.222 0.0708 0.4920 -0.8486 15464TIP3 H2 2967 2.036 8.630 11.343 -0.5635 1.5581 -0.1396 15465TIP3 OH2 2968 9.055 0.848 1.826 -0.1899 -0.3115 0.3779 15465TIP3 H1 2969 8.981 0.788 1.834 -0.0088 -0.5609 0.2170 15465TIP3 H2 2970 9.099 0.843 1.911 2.0377 -3.3559 -0.7684 15466TIP3 OH2 2971 5.941 9.151 8.537 0.6689 -0.4828 0.3063 15466TIP3 H1 2972 5.963 9.060 8.516 -3.3808 -1.9304 1.4584 15466TIP3 H2 2973 5.945 9.197 8.453 1.7767 -1.9441 -0.4852 15467TIP3 OH2 2974 11.131 5.638 12.532 -0.2093 0.0664 -0.5642 15467TIP3 H1 2975 11.189 5.679 12.596 -0.2475 -0.3768 -0.2382 15467TIP3 H2 2976 11.110 5.552 12.570 0.2535 -0.4493 -1.4522 15468TIP3 OH2 2977 5.468 0.355 12.032 -0.3027 0.1389 -0.2982 15468TIP3 H1 2978 5.524 0.282 12.004 0.1038 0.4369 -0.2580 15468TIP3 H2 2979 5.441 0.331 12.121 0.5557 0.4620 0.0555 15469TIP3 OH2 2980 9.743 3.179 12.384 -0.2691 -0.0285 -0.5008 15469TIP3 H1 2981 9.739 3.149 12.293 -2.4456 0.2994 -0.5596 15469TIP3 H2 2982 9.794 3.112 12.429 -1.5338 -1.6675 -1.4203 15470TIP3 OH2 2983 11.600 8.718 13.222 -0.3215 0.7341 0.0685 15470TIP3 H1 2984 11.687 8.725 13.182 -0.5561 1.4034 -0.3298 15470TIP3 H2 2985 11.543 8.766 13.164 -1.4293 -1.7052 -1.0149 15471TIP3 OH2 2986 0.150 11.345 1.951 -0.7555 -0.2903 -0.2577 15471TIP3 H1 2987 0.090 11.329 1.878 -0.4633 0.1902 -0.6099 15471TIP3 H2 2988 0.211 11.412 1.918 -0.7245 0.0552 0.4829 15472TIP3 OH2 2989 2.900 0.781 1.817 0.0101 -0.5850 0.3939 15472TIP3 H1 2990 2.943 0.712 1.868 1.1779 -0.7703 -0.8082 15472TIP3 H2 2991 2.813 0.746 1.798 0.5956 -1.7530 -0.2222 15473TIP3 OH2 2992 4.566 10.541 1.985 0.1581 0.3525 -0.2996 15473TIP3 H1 2993 4.523 10.544 1.900 -0.6191 0.9651 0.1055 15473TIP3 H2 2994 4.566 10.449 2.009 -0.8240 0.3262 -0.3660 15474TIP3 OH2 2995 2.188 10.115 1.100 0.3757 -0.3497 0.1473 15474TIP3 H1 2996 2.114 10.159 1.058 0.5333 1.4555 1.6630 15474TIP3 H2 2997 2.151 10.031 1.129 -1.1709 0.5729 1.0216 15475TIP3 OH2 2998 0.394 8.249 10.964 0.1733 0.0112 0.4799 15475TIP3 H1 2999 0.346 8.208 11.036 -0.7180 0.6838 0.2813 15475TIP3 H2 3000 0.400 8.342 10.988 -0.3039 0.2834 -0.3949 15476TIP3 OH2 3001 0.030 1.837 8.650 0.0735 0.4401 -0.1580 15476TIP3 H1 3002 0.116 1.854 8.612 -0.5461 0.9098 -1.3902 15476TIP3 H2 3003 -0.004 1.924 8.673 0.1902 0.2082 0.9614 15477TIP3 OH2 3004 7.022 0.255 11.763 0.4248 0.2097 -0.3538 15477TIP3 H1 3005 7.017 0.349 11.780 -0.8780 -0.0026 0.6198 15477TIP3 H2 3006 6.947 0.218 11.811 1.2507 -1.3898 -0.2190 15478TIP3 OH2 3007 5.323 0.599 5.029 -0.6581 0.0829 0.6180 15478TIP3 H1 3008 5.382 0.643 5.090 0.6037 0.8154 -1.0639 15478TIP3 H2 3009 5.270 0.669 4.991 1.0310 0.2111 -1.7122 15479TIP3 OH2 3010 3.236 9.420 11.532 0.3987 0.0349 0.8106 15479TIP3 H1 3011 3.284 9.444 11.453 0.4755 -0.1765 0.7922 15479TIP3 H2 3012 3.151 9.463 11.523 0.1914 -0.4604 0.3321 15480TIP3 OH2 3013 1.835 4.686 9.919 0.2228 0.3962 0.0512 15480TIP3 H1 3014 1.850 4.712 9.828 1.2390 -1.7238 -0.4527 15480TIP3 H2 3015 1.775 4.752 9.953 0.4836 1.7278 -1.8974 15481TIP3 OH2 3016 2.839 6.085 0.644 0.0497 0.0181 0.0259 15481TIP3 H1 3017 2.933 6.104 0.648 0.0968 -0.1729 -0.1173 15481TIP3 H2 3018 2.810 6.085 0.735 0.4968 -1.4084 0.1898 15482TIP3 OH2 3019 8.247 8.626 12.048 0.6039 0.1296 -0.5551 15482TIP3 H1 3020 8.217 8.605 12.136 -0.4798 1.6160 -0.5197 15482TIP3 H2 3021 8.229 8.720 12.039 -2.0843 -0.4850 -3.3580 15483TIP3 OH2 3022 6.438 1.739 9.651 0.5856 0.4186 -0.9460 15483TIP3 H1 3023 6.372 1.685 9.609 -0.6739 0.4229 0.8890 15483TIP3 H2 3024 6.513 1.681 9.664 -0.1394 -0.4392 -0.4776 15484TIP3 OH2 3025 5.370 10.519 11.123 0.1215 0.7102 -0.0924 15484TIP3 H1 3026 5.465 10.509 11.112 0.1965 0.5701 0.5984 15484TIP3 H2 3027 5.348 10.458 11.194 -0.2700 1.6943 0.6562 15485TIP3 OH2 3028 8.481 5.247 2.490 -0.4532 0.5510 -0.6448 15485TIP3 H1 3029 8.560 5.197 2.508 -0.4257 0.1324 -1.8474 15485TIP3 H2 3030 8.423 5.186 2.444 -2.2665 0.2649 1.7967 15486TIP3 OH2 3031 8.641 1.989 12.606 0.0471 -0.1295 0.0533 15486TIP3 H1 3032 8.648 1.924 12.536 -1.6730 -2.0261 1.5027 15486TIP3 H2 3033 8.730 2.000 12.638 0.7085 0.0130 -1.7216 15487TIP3 OH2 3034 0.939 7.184 9.317 -0.2482 -0.4665 -0.0101 15487TIP3 H1 3035 0.916 7.265 9.272 -0.1854 -0.1416 0.5245 15487TIP3 H2 3036 0.931 7.116 9.251 -1.0006 -0.1163 -0.2836 15488TIP3 OH2 3037 1.637 9.381 1.531 0.4285 0.0706 -0.5518 15488TIP3 H1 3038 1.579 9.433 1.586 1.7578 1.3965 -0.3243 15488TIP3 H2 3039 1.619 9.410 1.442 1.4025 1.2192 -0.3974 15489TIP3 OH2 3040 2.547 0.253 9.932 -0.4670 0.2314 0.2415 15489TIP3 H1 3041 2.486 0.324 9.951 -0.6438 -0.3404 1.9927 15489TIP3 H2 3042 2.492 0.176 9.920 -0.1413 -0.6140 3.3247 15490TIP3 OH2 3043 10.780 7.692 1.315 -0.8331 0.3185 -0.0537 15490TIP3 H1 3044 10.786 7.743 1.395 -0.7171 -0.2464 0.3009 15490TIP3 H2 3045 10.686 7.686 1.297 -1.0152 -1.5129 1.3217 15491TIP3 OH2 3046 3.354 5.862 12.789 -0.7505 0.3888 0.0378 15491TIP3 H1 3047 3.320 5.848 12.701 0.8393 1.4070 -0.7824 15491TIP3 H2 3048 3.291 5.819 12.846 -1.0888 -1.5353 -1.6726 15492TIP3 OH2 3049 9.762 2.452 1.670 -0.4966 -0.1694 -0.0114 15492TIP3 H1 3050 9.801 2.480 1.587 -1.4551 0.7216 -0.1801 15492TIP3 H2 3051 9.708 2.526 1.698 -1.0634 -0.8819 0.8466 15493TIP3 OH2 3052 0.063 7.742 8.992 0.5379 0.0933 -0.4418 15493TIP3 H1 3053 -0.019 7.791 8.987 0.1230 -0.4076 0.9038 15493TIP3 H2 3054 0.102 7.768 9.076 -0.1288 -2.4415 0.7760 15494TIP3 OH2 3055 2.218 11.505 11.617 -0.5982 -0.8972 -0.2177 15494TIP3 H1 3056 2.209 11.586 11.567 -0.2179 -0.1315 0.9231 15494TIP3 H2 3057 2.305 11.472 11.594 0.4121 0.4928 1.3711 15495TIP3 OH2 3058 3.817 10.051 1.154 0.5892 -0.0112 -0.1589 15495TIP3 H1 3059 3.847 10.103 1.080 2.2471 1.3232 1.3763 15495TIP3 H2 3060 3.886 9.986 1.168 0.2367 -0.3294 0.1369 15496TIP3 OH2 3061 3.430 3.561 1.635 0.9665 -0.1972 0.3785 15496TIP3 H1 3062 3.367 3.496 1.664 -1.1568 1.3707 -0.4776 15496TIP3 H2 3063 3.495 3.512 1.585 -0.3150 -1.7083 0.1345 15497TIP3 OH2 3064 3.538 1.838 10.947 -0.2586 0.1035 -0.1386 15497TIP3 H1 3065 3.616 1.789 10.919 -0.9827 0.3886 -3.0683 15497TIP3 H2 3066 3.473 1.772 10.966 -0.8836 -0.2474 -2.9887 15498TIP3 OH2 3067 5.667 10.262 11.894 -0.3843 -0.0178 0.4083 15498TIP3 H1 3068 5.760 10.242 11.901 -0.6209 -0.4835 3.2387 15498TIP3 H2 3069 5.626 10.179 11.869 -0.1463 -0.0234 0.0290 15499TIP3 OH2 3070 2.716 7.365 12.444 -0.0935 -0.0861 -0.4226 15499TIP3 H1 3071 2.720 7.279 12.486 -0.2429 -0.3842 -1.0071 15499TIP3 H2 3072 2.765 7.423 12.503 -0.7014 -0.3930 0.3953 15500TIP3 OH2 3073 0.810 10.864 11.314 -0.4054 0.2228 0.6659 15500TIP3 H1 3074 0.788 10.916 11.237 -0.4813 -0.5167 0.1751 15500TIP3 H2 3075 0.904 10.846 11.306 -0.7864 -1.5802 -0.3702 15501TIP3 OH2 3076 10.840 10.741 0.806 0.3542 0.5440 -0.2593 15501TIP3 H1 3077 10.837 10.827 0.762 1.9399 -0.3928 -2.3772 15501TIP3 H2 3078 10.759 10.698 0.779 0.4457 0.6777 -0.7669 15502TIP3 OH2 3079 3.622 11.070 13.409 -0.0522 -0.2073 0.0099 15502TIP3 H1 3080 3.622 11.002 13.341 -0.0426 -0.5895 0.3889 15502TIP3 H2 3081 3.668 11.144 13.369 1.6809 -1.1049 0.2744 15503TIP3 OH2 3082 5.471 8.843 4.493 0.0297 -0.6119 -0.6036 15503TIP3 H1 3083 5.559 8.838 4.532 -0.0437 -0.7494 -0.4557 15503TIP3 H2 3084 5.421 8.895 4.555 0.2109 0.1444 -1.0690 15504TIP3 OH2 3085 6.986 0.971 2.659 -0.9050 0.0517 0.2432 15504TIP3 H1 3086 6.970 0.983 2.752 -1.5867 0.6430 0.0605 15504TIP3 H2 3087 6.971 1.058 2.621 0.8997 0.2022 -0.2214 15505TIP3 OH2 3088 8.510 8.610 9.924 0.2093 0.5479 -0.4181 15505TIP3 H1 3089 8.504 8.705 9.933 -1.3711 0.3135 1.9863 15505TIP3 H2 3090 8.598 8.588 9.955 0.0127 1.1218 0.5857 15506TIP3 OH2 3091 5.465 4.795 11.427 0.0708 0.0265 -0.3007 15506TIP3 H1 3092 5.467 4.820 11.519 -0.1821 0.2152 -0.3431 15506TIP3 H2 3093 5.530 4.852 11.385 1.0464 -0.8749 -0.0533 15507TIP3 OH2 3094 1.138 8.258 11.581 0.1896 -0.5454 -0.3131 15507TIP3 H1 3095 1.174 8.174 11.551 -0.7030 -0.6597 -1.1150 15507TIP3 H2 3096 1.046 8.255 11.554 -0.5907 -0.4674 2.0918 15508TIP3 OH2 3097 5.832 4.397 12.247 -0.1217 -0.2360 -0.2050 15508TIP3 H1 3098 5.844 4.478 12.297 -0.8440 -0.1980 -0.0710 15508TIP3 H2 3099 5.919 4.360 12.239 0.0851 0.0649 0.5754 15509TIP3 OH2 3100 7.004 9.934 12.904 0.2585 -1.0317 0.0919 15509TIP3 H1 3101 7.044 9.913 12.988 -0.2998 -0.7101 0.4420 15509TIP3 H2 3102 6.923 9.883 12.903 -1.0465 0.8972 0.8860 15510TIP3 OH2 3103 2.035 4.572 12.365 -0.4526 -0.0236 0.6839 15510TIP3 H1 3104 2.116 4.601 12.323 -0.8089 -0.0428 -0.0162 15510TIP3 H2 3105 2.057 4.486 12.402 0.2861 0.6333 1.8246 15511TIP3 OH2 3106 2.529 7.107 10.203 0.3840 -0.0674 0.0306 15511TIP3 H1 3107 2.527 7.018 10.237 -2.7027 -0.8383 -1.7866 15511TIP3 H2 3108 2.543 7.097 10.109 1.5768 1.5208 -0.0101 15512TIP3 OH2 3109 5.829 0.290 9.107 -0.1030 0.0232 -0.0988 15512TIP3 H1 3110 5.851 0.304 9.015 1.2369 -0.0174 0.2026 15512TIP3 H2 3111 5.854 0.200 9.125 0.0101 0.1507 0.4046 15513TIP3 OH2 3112 6.029 2.856 0.500 0.1799 -0.4181 0.5132 15513TIP3 H1 3113 6.056 2.899 0.581 -1.0585 -0.5158 0.9990 15513TIP3 H2 3114 6.110 2.846 0.450 0.7501 0.9666 1.1017 15514TIP3 OH2 3115 3.646 2.519 13.560 -0.3368 -0.3667 -0.0122 15514TIP3 H1 3116 3.606 2.563 13.635 -0.3452 -0.4893 0.0573 15514TIP3 H2 3117 3.718 2.576 13.533 0.1808 -0.7183 0.5963 15515TIP3 OH2 3118 0.439 7.737 1.853 -0.0266 0.3378 -0.0994 15515TIP3 H1 3119 0.452 7.660 1.799 -0.7064 -0.1024 0.3547 15515TIP3 H2 3120 0.482 7.716 1.936 0.0641 0.5808 -0.0814 15516TIP3 OH2 3121 10.965 3.948 10.984 0.3808 0.3551 0.2434 15516TIP3 H1 3122 10.954 3.909 11.071 -1.6815 1.1723 0.4139 15516TIP3 H2 3123 10.877 3.977 10.960 1.1360 1.2757 -1.5861 15517TIP3 OH2 3124 1.915 2.958 8.849 0.4544 0.4441 -0.8181 15517TIP3 H1 3125 1.940 3.027 8.911 -1.0263 1.3661 -1.1779 15517TIP3 H2 3126 1.978 2.888 8.863 -0.7154 -0.0904 2.9510 15518TIP3 OH2 3127 5.105 0.057 9.481 0.6765 0.1012 -0.2772 15518TIP3 H1 3128 5.105 0.152 9.472 2.5656 0.3294 1.4820 15518TIP3 H2 3129 5.077 0.041 9.571 0.1397 -1.0456 -0.6275 15519TIP3 OH2 3130 2.252 1.977 10.412 0.2900 -0.3465 -0.3853 15519TIP3 H1 3131 2.303 1.970 10.332 1.5366 1.3184 0.1972 15519TIP3 H2 3132 2.209 1.892 10.422 1.1707 -1.0190 -2.0917 15520TIP3 OH2 3133 4.314 8.616 10.048 0.0985 -0.6263 0.5207 15520TIP3 H1 3134 4.347 8.540 9.999 1.3637 0.3814 -0.2656 15520TIP3 H2 3135 4.337 8.691 9.993 -2.0572 0.2850 0.7690 15521TIP3 OH2 3136 4.085 8.667 4.748 -0.0634 0.1110 -0.0519 15521TIP3 H1 3137 4.120 8.683 4.661 0.8152 -2.5098 -0.2817 15521TIP3 H2 3138 4.054 8.752 4.778 1.6997 1.5311 -1.9857 15522TIP3 OH2 3139 10.332 6.121 13.188 0.6973 -0.1995 0.0284 15522TIP3 H1 3140 10.309 6.029 13.190 0.4006 -0.1109 1.1874 15522TIP3 H2 3141 10.314 6.153 13.276 2.1794 0.6292 0.0726 15523TIP3 OH2 3142 2.509 4.783 1.219 0.1301 0.3124 -0.4183 15523TIP3 H1 3143 2.591 4.740 1.240 -0.3727 -1.3250 -1.6083 15523TIP3 H2 3144 2.468 4.799 1.304 0.5451 -1.1710 0.0903 15524TIP3 OH2 3145 1.575 4.796 9.501 -0.6079 0.3403 -0.0531 15524TIP3 H1 3146 1.670 4.804 9.506 -0.8264 2.8052 2.7886 15524TIP3 H2 3147 1.549 4.861 9.435 -0.4039 0.7539 0.2710 15525TIP3 OH2 3148 3.099 10.127 10.314 -0.3296 0.3248 -0.1417 15525TIP3 H1 3149 3.139 10.191 10.255 0.0875 0.5146 0.3379 15525TIP3 H2 3150 3.164 10.114 10.383 -0.9108 0.3077 0.4154 15526TIP3 OH2 3151 10.842 7.373 12.416 0.2045 -0.4915 -0.3710 15526TIP3 H1 3152 10.881 7.460 12.417 -2.3473 0.7941 -2.1400 15526TIP3 H2 3153 10.917 7.313 12.425 1.8891 1.7895 2.9053 15527TIP3 OH2 3154 0.111 9.419 12.486 -0.0529 0.0714 -0.5648 15527TIP3 H1 3155 0.101 9.331 12.522 2.5466 -0.5008 -1.0270 15527TIP3 H2 3156 0.028 9.463 12.506 -1.5591 -2.5502 -0.6348 15528TIP3 OH2 3157 1.890 11.269 9.291 0.2279 0.3227 0.0542 15528TIP3 H1 3158 1.941 11.253 9.212 0.7480 1.7697 0.0835 15528TIP3 H2 3159 1.799 11.250 9.265 0.2435 1.8861 -1.2328 15529TIP3 OH2 3160 3.568 2.728 2.902 0.7362 -0.4408 -0.3648 15529TIP3 H1 3161 3.633 2.660 2.881 0.9526 -0.4042 0.1689 15529TIP3 H2 3162 3.538 2.706 2.991 -1.2191 -1.4338 -1.2130 15530TIP3 OH2 3163 5.188 8.574 3.664 0.4428 0.7124 0.6375 15530TIP3 H1 3164 5.197 8.517 3.587 -2.2673 -0.2107 0.9155 15530TIP3 H2 3165 5.181 8.662 3.628 -1.2111 0.2529 -0.2646 15531TIP3 OH2 3166 1.373 8.587 9.520 -0.1812 0.3071 0.1031 15531TIP3 H1 3167 1.430 8.514 9.543 0.5035 0.8658 0.1980 15531TIP3 H2 3168 1.401 8.613 9.433 -1.0474 -0.1344 -0.3207 15532TIP3 OH2 3169 2.312 7.763 9.953 0.7990 0.0929 -0.4868 15532TIP3 H1 3170 2.258 7.696 9.911 0.5013 0.2220 -0.3209 15532TIP3 H2 3171 2.278 7.767 10.043 2.2988 -1.1229 0.1613 15533TIP3 OH2 3172 1.244 8.191 13.458 -0.0147 -0.3053 0.5493 15533TIP3 H1 3173 1.325 8.234 13.431 -0.5807 1.2083 1.1697 15533TIP3 H2 3174 1.194 8.182 13.377 -0.7326 2.1057 0.6512 15534TIP3 OH2 3175 1.202 5.814 10.818 -0.2397 -0.2966 -0.1859 15534TIP3 H1 3176 1.245 5.894 10.846 0.0041 -0.2938 -0.5614 15534TIP3 H2 3177 1.187 5.765 10.899 -0.5508 0.2046 0.0595 15535TIP3 OH2 3178 3.993 0.655 1.597 -0.0351 0.2995 0.3287 15535TIP3 H1 3179 4.011 0.566 1.626 0.2232 -0.0278 -0.7833 15535TIP3 H2 3180 4.032 0.711 1.664 -1.6623 -0.3973 1.9332 15536TIP3 OH2 3181 2.025 11.288 11.186 -0.0926 0.3167 -0.1023 15536TIP3 H1 3182 1.952 11.239 11.224 0.3166 -1.1202 -1.0812 15536TIP3 H2 3183 1.988 11.328 11.107 -0.1297 0.6114 0.0644 15537TIP3 OH2 3184 6.081 2.425 9.354 0.4310 0.2937 -0.0282 15537TIP3 H1 3185 6.129 2.426 9.271 -0.4629 0.2698 -0.5542 15537TIP3 H2 3186 6.046 2.513 9.362 -1.3720 -0.2953 -0.8225 15538TIP3 OH2 3187 5.868 8.730 0.387 0.2865 -0.2300 -0.3697 15538TIP3 H1 3188 5.894 8.795 0.322 -0.2246 0.4017 0.0431 15538TIP3 H2 3189 5.863 8.780 0.469 -0.3801 -0.7344 -0.1002 15539TIP3 OH2 3190 1.077 3.224 13.509 0.8360 0.3339 -0.2301 15539TIP3 H1 3191 1.070 3.257 13.599 1.4418 0.2078 -0.1321 15539TIP3 H2 3192 0.991 3.185 13.491 0.8342 0.0248 0.4288 15540TIP3 OH2 3193 4.265 3.304 12.063 0.1675 0.1929 -0.1993 15540TIP3 H1 3194 4.203 3.260 12.121 0.6171 1.5711 1.3621 15540TIP3 H2 3195 4.331 3.237 12.045 -0.6460 -0.6416 -0.2134 15541TIP3 OH2 3196 2.600 11.367 10.880 -0.1526 0.1166 0.7247 15541TIP3 H1 3197 2.556 11.306 10.821 -1.6889 1.9681 -0.1559 15541TIP3 H2 3198 2.689 11.374 10.845 -0.4030 -0.4726 -0.0488 15542TIP3 OH2 3199 4.001 10.077 9.347 0.3785 0.0192 -0.0578 15542TIP3 H1 3200 4.028 10.109 9.433 -0.9224 -0.5363 0.5891 15542TIP3 H2 3201 4.021 9.983 9.350 -0.0819 -0.0863 -0.1715 15543TIP3 OH2 3202 2.740 1.067 10.123 -0.1510 0.3220 0.6325 15543TIP3 H1 3203 2.735 0.975 10.095 -0.8853 0.4947 0.1732 15543TIP3 H2 3204 2.812 1.104 10.072 -1.1868 0.5159 -0.7263 15544TIP3 OH2 3205 4.658 10.653 11.517 0.1763 0.0157 -0.1405 15544TIP3 H1 3206 4.706 10.574 11.491 0.2512 0.3654 -1.1381 15544TIP3 H2 3207 4.691 10.721 11.457 -1.8673 0.1677 -1.1558 15545TIP3 OH2 3208 0.447 5.971 8.912 0.0234 -0.4055 0.6413 15545TIP3 H1 3209 0.474 6.008 8.996 -0.8717 2.4970 -0.2615 15545TIP3 H2 3210 0.355 5.996 8.902 -0.3151 -1.9379 -0.6047 15546TIP3 OH2 3211 0.495 3.424 2.345 -0.2092 -0.2907 0.0337 15546TIP3 H1 3212 0.483 3.384 2.259 0.8310 -2.0002 0.6208 15546TIP3 H2 3213 0.506 3.517 2.327 -1.3171 -0.4228 -1.5485 15547TIP3 OH2 3214 6.457 4.021 0.003 -0.3135 0.0593 -0.3777 15547TIP3 H1 3215 6.469 4.107 0.042 -0.2619 -0.0448 -0.1641 15547TIP3 H2 3216 6.506 3.962 0.059 -1.9544 -0.4060 0.6293 15548TIP3 OH2 3217 5.783 8.966 3.082 -0.1027 0.1200 -0.0466 15548TIP3 H1 3218 5.715 9.014 3.129 -0.8311 1.3304 -2.1730 15548TIP3 H2 3219 5.864 8.990 3.125 -0.6050 2.1895 -0.1450 15549TIP3 OH2 3220 5.679 9.449 1.238 0.5236 0.1221 0.0010 15549TIP3 H1 3221 5.599 9.482 1.279 0.8011 0.8263 -0.0110 15549TIP3 H2 3222 5.649 9.408 1.157 0.3875 2.4882 -1.2337 15550TIP3 OH2 3223 9.354 8.964 3.737 0.0006 0.4868 0.3688 15550TIP3 H1 3224 9.376 8.876 3.768 -1.8180 -0.0480 0.2663 15550TIP3 H2 3225 9.393 9.023 3.802 1.0011 -0.3916 0.5902 15551TIP3 OH2 3226 3.626 8.707 13.207 0.4636 0.0430 -0.3953 15551TIP3 H1 3227 3.676 8.639 13.253 -0.9017 -0.5065 0.3204 15551TIP3 H2 3228 3.543 8.665 13.184 0.5917 0.7124 -2.2217 15552TIP3 OH2 3229 4.367 2.636 2.275 0.1188 0.2172 0.1154 15552TIP3 H1 3230 4.364 2.585 2.195 -0.0439 -1.2947 1.0422 15552TIP3 H2 3231 4.460 2.646 2.295 0.1432 0.0215 0.0935 15553TIP3 OH2 3232 7.680 5.019 12.185 0.3911 0.3513 0.3436 15553TIP3 H1 3233 7.738 4.954 12.145 -1.1418 -1.3209 0.7157 15553TIP3 H2 3234 7.681 5.093 12.125 1.4593 -0.3915 -0.5850 15554TIP3 OH2 3235 5.222 6.521 4.247 0.9064 -0.1893 0.1796 15554TIP3 H1 3236 5.248 6.500 4.336 0.6996 -0.2181 0.2349 15554TIP3 H2 3237 5.206 6.437 4.205 -0.3728 -0.1454 0.5389 15555TIP3 OH2 3238 5.864 0.410 9.745 0.2555 -0.4865 0.2757 15555TIP3 H1 3239 5.925 0.465 9.794 -1.4710 0.6324 1.2582 15555TIP3 H2 3240 5.875 0.436 9.654 1.5953 -0.6913 0.3589 15556TIP3 OH2 3241 3.634 5.142 12.766 -0.0274 0.3422 0.4844 15556TIP3 H1 3242 3.572 5.210 12.794 -0.9657 -0.2207 -0.1512 15556TIP3 H2 3243 3.583 5.061 12.770 0.8852 -0.2364 0.6001 15557TIP3 OH2 3244 2.204 6.531 12.935 0.1700 -0.4153 0.3431 15557TIP3 H1 3245 2.127 6.489 12.974 -0.5294 -1.1925 -1.7086 15557TIP3 H2 3246 2.210 6.616 12.979 -0.8430 -1.0076 1.7135 15558TIP3 OH2 3247 0.417 11.022 12.479 -0.0281 0.5045 -0.8890 15558TIP3 H1 3248 0.505 10.994 12.504 -0.7845 0.3259 1.9211 15558TIP3 H2 3249 0.377 10.945 12.438 -0.1718 -0.7909 1.5371 15559TIP3 OH2 3250 8.467 6.145 1.876 -0.2067 -0.0484 -0.6513 15559TIP3 H1 3251 8.403 6.214 1.860 -0.1695 -0.1078 -1.0717 15559TIP3 H2 3252 8.419 6.078 1.924 -0.8773 -0.7560 -2.2234 15560TIP3 OH2 3253 4.355 10.946 9.460 0.4878 -0.3875 -0.0606 15560TIP3 H1 3254 4.260 10.949 9.454 0.2748 -1.3144 2.0076 15560TIP3 H2 3255 4.386 10.964 9.371 -1.6227 -0.9046 -0.9387 15561TIP3 OH2 3256 5.986 2.224 2.139 -0.1551 0.6584 0.5762 15561TIP3 H1 3257 6.024 2.312 2.143 -1.2138 1.1187 0.8474 15561TIP3 H2 3258 5.924 2.227 2.066 -1.3251 0.6228 1.5190 15562TIP3 OH2 3259 9.582 1.323 13.203 0.4655 0.4956 0.2834 15562TIP3 H1 3260 9.580 1.419 13.200 -1.4174 0.6210 2.7273 15562TIP3 H2 3261 9.541 1.295 13.122 -0.3217 1.8165 0.1974 15563TIP3 OH2 3262 6.869 0.611 1.047 0.5418 0.0010 0.1504 15563TIP3 H1 3263 6.792 0.577 1.002 -1.3872 1.6900 1.9025 15563TIP3 H2 3264 6.929 0.638 0.977 -0.0581 -2.1348 -1.2585 15564TIP3 OH2 3265 4.022 1.965 10.813 1.0489 0.4486 0.2132 15564TIP3 H1 3266 4.028 2.046 10.763 -0.5964 -0.5056 -1.6524 15564TIP3 H2 3267 4.036 1.896 10.748 0.0627 -0.8216 1.3019 15565TIP3 OH2 3268 7.719 5.847 13.109 -0.1156 -0.3995 0.5066 15565TIP3 H1 3269 7.737 5.823 13.200 3.5077 -0.3386 -0.0305 15565TIP3 H2 3270 7.722 5.764 13.061 0.8133 -0.1799 0.1486 15566TIP3 OH2 3271 6.072 0.786 10.927 0.2255 -0.0902 0.2603 15566TIP3 H1 3272 6.058 0.852 10.858 -0.0496 -1.2205 -0.8008 15566TIP3 H2 3273 6.112 0.835 10.999 2.8008 0.7431 -1.5704 15567TIP3 OH2 3274 4.667 5.020 2.393 0.0596 -0.0652 0.3375 15567TIP3 H1 3275 4.709 5.096 2.435 0.6533 0.2898 -0.8445 15567TIP3 H2 3276 4.691 4.946 2.449 1.6735 0.2470 0.1274 15568TIP3 OH2 3277 6.776 11.402 8.818 -0.3832 0.4284 0.4625 15568TIP3 H1 3278 6.769 11.470 8.750 -1.0930 -0.6504 -0.5746 15568TIP3 H2 3279 6.815 11.327 8.773 0.1747 0.0504 1.5367 15569TIP3 OH2 3280 9.400 9.130 11.701 0.5648 0.2480 0.1740 15569TIP3 H1 3281 9.454 9.066 11.747 0.6804 0.1931 -0.0365 15569TIP3 H2 3282 9.385 9.092 11.615 -0.0457 0.1344 0.3271 15570TIP3 OH2 3283 1.023 5.821 11.159 0.4209 -0.0858 0.6674 15570TIP3 H1 3284 0.968 5.839 11.083 1.7952 1.2529 -0.0775 15570TIP3 H2 3285 0.963 5.821 11.233 -0.6372 0.8392 -0.1576 15571TIP3 OH2 3286 2.266 9.857 11.298 -0.1753 -0.2774 0.3927 15571TIP3 H1 3287 2.343 9.860 11.356 0.3504 0.1006 -0.3185 15571TIP3 H2 3288 2.287 9.788 11.235 0.2768 0.8843 -0.7583 15572TIP3 OH2 3289 5.531 9.551 2.494 0.5001 -0.4032 0.1143 15572TIP3 H1 3290 5.462 9.503 2.447 -0.0520 0.5802 -0.1104 15572TIP3 H2 3291 5.584 9.589 2.424 1.2448 -1.1094 0.2895 15573TIP3 OH2 3292 2.121 8.229 9.850 0.0146 0.5216 -0.6364 15573TIP3 H1 3293 2.097 8.142 9.880 -1.2263 1.0690 0.0657 15573TIP3 H2 3294 2.129 8.281 9.931 -0.6550 1.3738 -1.0909 15574TIP3 OH2 3295 10.574 0.181 13.189 0.4363 -0.4721 0.4585 15574TIP3 H1 3296 10.651 0.214 13.142 -0.5130 2.7237 0.8983 15574TIP3 H2 3297 10.507 0.174 13.121 0.1972 0.1055 0.6311 15575TIP3 OH2 3298 0.991 4.276 11.657 0.9635 0.3351 0.2030 15575TIP3 H1 3299 0.916 4.225 11.630 1.1560 0.7840 -1.2415 15575TIP3 H2 3300 1.064 4.214 11.656 1.2310 0.6186 -1.7186 15576TIP3 OH2 3301 8.269 10.120 10.064 -0.8662 -0.1600 -0.0528 15576TIP3 H1 3302 8.261 10.134 9.969 -2.0849 -3.0652 -0.4892 15576TIP3 H2 3303 8.346 10.064 10.073 -0.3147 0.7092 0.7874 15577TIP3 OH2 3304 6.799 9.176 1.777 0.1330 0.3081 -0.8546 15577TIP3 H1 3305 6.772 9.263 1.748 0.2856 0.3767 -0.7941 15577TIP3 H2 3306 6.732 9.149 1.839 0.3253 0.5768 -0.5265 15578TIP3 OH2 3307 7.504 11.008 11.394 0.3846 -0.0254 0.1331 15578TIP3 H1 3308 7.462 11.042 11.315 -1.1686 -0.6974 0.6398 15578TIP3 H2 3309 7.476 10.917 11.399 1.0507 -0.1968 1.0716 15579TIP3 OH2 3310 8.825 0.551 2.035 -0.1587 -0.1664 -0.0362 15579TIP3 H1 3311 8.832 0.605 1.956 0.3925 0.8932 0.7181 15579TIP3 H2 3312 8.783 0.608 2.099 0.8139 -0.4792 0.9075 15580TIP3 OH2 3313 11.382 8.743 10.327 0.6737 0.2614 0.8386 15580TIP3 H1 3314 11.288 8.731 10.340 0.2187 -0.4709 -2.2437 15580TIP3 H2 3315 11.423 8.685 10.392 -1.0386 -0.4533 1.3417 15581TIP3 OH2 3316 0.524 2.395 3.499 -0.3997 -0.0420 0.2869 15581TIP3 H1 3317 0.465 2.450 3.447 0.6715 -0.4515 -1.4052 15581TIP3 H2 3318 0.505 2.306 3.471 -0.6497 -0.3967 1.5064 15582TIP3 OH2 3319 2.276 11.517 1.139 0.1094 0.0445 0.1971 15582TIP3 H1 3320 2.237 11.585 1.195 -2.0470 -1.5563 0.7889 15582TIP3 H2 3321 2.290 11.561 1.055 3.5720 2.5613 1.8257 15583TIP3 OH2 3322 1.591 3.484 10.172 0.2124 0.3610 0.0857 15583TIP3 H1 3323 1.583 3.543 10.246 -0.1211 1.1233 -0.5504 15583TIP3 H2 3324 1.629 3.537 10.102 0.7182 -0.3983 -0.2350 15584TIP3 OH2 3325 1.694 2.014 2.942 0.0638 0.2766 -0.2888 15584TIP3 H1 3326 1.749 2.025 2.864 1.6164 2.0204 0.9871 15584TIP3 H2 3327 1.734 1.942 2.990 0.1981 0.4181 -0.1907 15585TIP3 OH2 3328 4.796 11.029 11.659 -0.1144 -0.2131 -0.3918 15585TIP3 H1 3329 4.848 11.093 11.708 -0.2762 -0.1852 -0.2537 15585TIP3 H2 3330 4.791 10.953 11.718 1.4481 -0.9923 -1.1877 15586TIP3 OH2 3331 4.355 8.514 10.559 -0.0785 0.2174 0.5547 15586TIP3 H1 3332 4.298 8.590 10.551 0.6365 0.7162 0.1239 15586TIP3 H2 3333 4.343 8.466 10.477 0.4810 0.5778 0.2602 15587TIP3 OH2 3334 4.227 1.922 10.449 -0.0813 0.8252 0.5878 15587TIP3 H1 3335 4.174 1.911 10.371 -0.6665 -1.6685 1.2461 15587TIP3 H2 3336 4.312 1.954 10.417 0.0160 -1.0655 -1.2115 15588TIP3 OH2 3337 4.772 1.158 10.158 0.9557 -0.3753 -0.0507 15588TIP3 H1 3338 4.773 1.082 10.216 -0.3104 0.6711 1.4143 15588TIP3 H2 3339 4.722 1.129 10.081 0.8014 -1.1425 0.3300 15589TIP3 OH2 3340 8.123 6.782 9.957 -0.4530 -0.3049 0.0807 15589TIP3 H1 3341 8.190 6.717 9.934 0.7640 -1.2276 4.9980 15589TIP3 H2 3342 8.169 6.866 9.953 -0.1106 -0.4972 -0.1164 15590TIP3 OH2 3343 3.689 9.270 12.904 0.0709 -0.5649 -0.3092 15590TIP3 H1 3344 3.781 9.287 12.922 0.0307 0.9536 -1.4008 15590TIP3 H2 3345 3.642 9.310 12.978 0.2390 -0.5965 -0.1851 15591TIP3 OH2 3346 3.579 7.564 3.339 0.9674 0.2530 -0.0906 15591TIP3 H1 3347 3.649 7.624 3.316 3.2498 -1.9761 0.5783 15591TIP3 H2 3348 3.624 7.483 3.362 -1.9127 -1.6635 -0.7277 15592TIP3 OH2 3349 3.806 2.156 9.294 -0.4684 0.6052 0.1657 15592TIP3 H1 3350 3.837 2.222 9.356 -0.7025 -0.7801 1.8483 15592TIP3 H2 3351 3.717 2.135 9.325 0.1381 -1.5324 0.6404 15593TIP3 OH2 3352 6.366 0.678 1.410 0.4902 -0.0749 -0.6658 15593TIP3 H1 3353 6.456 0.657 1.431 0.9455 2.4962 0.3440 15593TIP3 H2 3354 6.372 0.746 1.342 -0.5889 1.1675 0.4306 15594TIP3 OH2 3355 5.412 7.383 12.565 0.5561 -0.6261 0.0097 15594TIP3 H1 3356 5.468 7.322 12.517 0.8719 -0.1014 -0.3089 15594TIP3 H2 3357 5.337 7.396 12.508 -0.3850 -2.0818 0.8656 15595TIP3 OH2 3358 1.009 9.951 10.669 0.0840 -0.1750 -0.6955 15595TIP3 H1 3359 1.027 9.863 10.636 1.0181 -0.7440 1.1474 15595TIP3 H2 3360 0.920 9.946 10.704 0.5473 -0.7801 0.4639 15596TIP3 OH2 3361 10.536 0.862 10.069 -0.4165 0.6968 -0.2844 15596TIP3 H1 3362 10.442 0.881 10.076 -0.6924 0.2821 -2.3989 15596TIP3 H2 3363 10.544 0.769 10.093 -0.5397 0.7365 -0.0882 15597TIP3 OH2 3364 8.442 0.124 11.487 -0.7442 0.2914 0.0270 15597TIP3 H1 3365 8.508 0.181 11.528 -1.0801 0.5019 0.2791 15597TIP3 H2 3366 8.362 0.139 11.538 -1.0008 0.0744 -0.3061 15598TIP3 OH2 3367 0.726 8.657 0.519 0.0864 -0.2242 0.1495 15598TIP3 H1 3368 0.675 8.595 0.467 -0.2083 0.0161 0.1535 15598TIP3 H2 3369 0.742 8.730 0.460 -0.2345 0.0413 0.3914 15599TIP3 OH2 3370 6.545 2.637 0.210 -0.1499 0.5142 0.3731 15599TIP3 H1 3371 6.551 2.556 0.260 0.3267 -0.4630 -1.2054 15599TIP3 H2 3372 6.561 2.706 0.274 1.5369 -0.7281 1.3631 15600TIP3 OH2 3373 3.388 11.311 1.497 -0.6496 -0.2189 0.2657 15600TIP3 H1 3374 3.309 11.363 1.476 -0.0195 0.8237 0.3996 15600TIP3 H2 3375 3.369 11.224 1.462 -0.8635 0.6595 -1.9893 15601TIP3 OH2 3376 9.646 2.407 13.176 0.3283 -0.0330 -0.0257 15601TIP3 H1 3377 9.687 2.332 13.218 -1.4006 0.3904 2.6695 15601TIP3 H2 3378 9.717 2.470 13.164 1.5659 -1.5830 -1.1988 15602TIP3 OH2 3379 8.676 3.219 11.427 0.1926 -0.4365 0.2744 15602TIP3 H1 3380 8.657 3.277 11.353 -0.6540 0.0047 0.8228 15602TIP3 H2 3381 8.655 3.272 11.504 1.1238 -0.8651 0.8395 15603TIP3 OH2 3382 8.760 11.139 0.626 0.0983 -0.6575 0.0915 15603TIP3 H1 3383 8.724 11.080 0.559 0.7459 -1.1208 0.1438 15603TIP3 H2 3384 8.778 11.083 0.701 2.1158 -0.7239 -0.3632 15604TIP3 OH2 3385 5.480 3.932 11.009 -0.3995 -0.5542 0.0651 15604TIP3 H1 3386 5.466 3.837 10.999 -2.9348 -0.3083 0.6314 15604TIP3 H2 3387 5.557 3.950 10.954 -0.5147 -2.7449 -0.9469 15605TIP3 OH2 3388 3.687 3.667 2.922 -0.3416 0.6652 -0.8275 15605TIP3 H1 3389 3.751 3.695 2.857 -0.4158 0.3895 -1.0188 15605TIP3 H2 3390 3.688 3.572 2.918 0.1699 0.6177 0.0726 15606TIP3 OH2 3391 8.544 3.975 3.910 -0.4204 -0.1279 0.1475 15606TIP3 H1 3392 8.597 4.023 3.974 -0.8198 -0.4443 0.7218 15606TIP3 H2 3393 8.514 4.042 3.848 4.1057 -0.3656 -2.7945 15607TIP3 OH2 3394 4.702 8.980 9.463 -0.1222 -0.1578 0.5116 15607TIP3 H1 3395 4.792 8.950 9.448 -0.0617 0.0473 0.4484 15607TIP3 H2 3396 4.648 8.903 9.452 0.0305 -0.2456 0.3752 15608TIP3 OH2 3397 4.878 0.286 3.326 -0.2410 0.2869 0.1563 15608TIP3 H1 3398 4.962 0.265 3.284 -0.4330 -0.3721 0.0973 15608TIP3 H2 3399 4.902 0.323 3.411 0.0915 -1.7216 0.9935 15609TIP3 OH2 3400 0.507 8.786 11.374 -0.9144 -1.0131 -0.4193 15609TIP3 H1 3401 0.447 8.856 11.403 0.7255 0.8070 -1.2106 15609TIP3 H2 3402 0.486 8.774 11.281 0.6794 0.5349 -1.0424 15610TIP3 OH2 3403 6.259 11.506 0.387 -0.3811 -0.2594 0.1092 15610TIP3 H1 3404 6.227 11.467 0.467 2.3745 -1.4087 0.7775 15610TIP3 H2 3405 6.216 11.457 0.317 -1.1577 -0.7176 0.8896 15611TIP3 OH2 3406 4.272 8.992 0.094 -0.0354 -0.5250 0.8443 15611TIP3 H1 3407 4.246 9.042 0.017 1.7531 0.2098 0.6808 15611TIP3 H2 3408 4.272 8.901 0.065 1.9939 -0.1508 -0.4852 15612TIP3 OH2 3409 9.047 3.793 12.247 -0.0629 -0.1789 -0.0074 15612TIP3 H1 3410 9.058 3.774 12.340 -0.0913 -0.7478 -0.1186 15612TIP3 H2 3411 9.030 3.888 12.244 1.7083 0.1835 0.4142 15613TIP3 OH2 3412 5.038 0.556 2.804 0.3928 -0.3003 0.3085 15613TIP3 H1 3413 5.010 0.559 2.712 0.0783 -2.3964 0.2889 15613TIP3 H2 3414 5.111 0.494 2.805 -0.1786 -0.9854 1.5977 15614TIP3 OH2 3415 7.460 10.352 11.774 -0.0378 -0.7691 0.0663 15614TIP3 H1 3416 7.437 10.394 11.691 -0.3499 0.9429 0.9753 15614TIP3 H2 3417 7.555 10.340 11.769 0.5809 2.6311 0.7987 15615TIP3 OH2 3418 4.670 0.105 11.258 -0.1346 -0.3803 -0.4944 15615TIP3 H1 3419 4.665 0.197 11.233 0.6933 0.2425 1.4222 15615TIP3 H2 3420 4.611 0.060 11.198 -0.2324 1.3311 -1.7405 15616TIP3 OH2 3421 5.952 5.382 0.383 0.2426 0.1216 -0.4804 15616TIP3 H1 3422 5.921 5.461 0.339 0.5193 -0.4440 -1.7350 15616TIP3 H2 3423 6.037 5.364 0.342 0.0494 -0.9904 -0.4290 15617TIP3 OH2 3424 10.026 3.217 3.376 -0.4208 -0.0658 0.2012 15617TIP3 H1 3425 9.932 3.209 3.392 -0.6181 0.2346 -0.7523 15617TIP3 H2 3426 10.061 3.255 3.457 -0.8207 -1.8845 1.2925 15618TIP3 OH2 3427 9.067 5.921 13.167 -0.2868 0.3752 0.3548 15618TIP3 H1 3428 9.027 5.957 13.088 0.8936 0.8551 -0.0495 15618TIP3 H2 3429 9.143 5.977 13.183 -0.4387 0.2017 1.7680 15619TIP3 OH2 3430 10.418 11.066 11.107 0.0355 0.1218 0.0474 15619TIP3 H1 3431 10.428 11.117 11.026 0.8338 0.4009 0.3101 15619TIP3 H2 3432 10.428 10.975 11.079 1.0653 0.2567 -0.0718 15620TIP3 OH2 3433 8.095 1.133 12.560 0.4984 -0.2906 0.4753 15620TIP3 H1 3434 8.030 1.063 12.550 -0.2690 0.4551 0.0130 15620TIP3 H2 3435 8.090 1.157 12.652 -0.6028 0.4052 0.2561 15621TIP3 OH2 3436 11.242 1.557 10.057 -0.1381 0.0763 0.2111 15621TIP3 H1 3437 11.224 1.558 10.151 -1.0095 0.4956 0.0491 15621TIP3 H2 3438 11.173 1.503 10.019 0.6471 -0.7208 -0.1183 15622TIP3 OH2 3439 4.115 4.816 4.520 0.0954 0.2634 -0.2999 15622TIP3 H1 3440 4.051 4.869 4.566 -0.5917 -1.0587 0.3251 15622TIP3 H2 3441 4.194 4.822 4.574 -0.2990 -0.1766 0.3496 15623TIP3 OH2 3442 11.111 2.739 0.419 -0.0865 0.2282 0.0193 15623TIP3 H1 3443 11.147 2.776 0.339 0.0867 0.7046 0.3134 15623TIP3 H2 3444 11.087 2.649 0.395 -1.5918 0.8710 -1.0091 15624TIP3 OH2 3445 0.249 11.407 11.191 0.2813 0.5287 -0.0911 15624TIP3 H1 3446 0.176 11.402 11.253 -0.9934 1.2030 -1.4509 15624TIP3 H2 3447 0.325 11.427 11.244 -0.9383 2.1080 1.1659 15625TIP3 OH2 3448 8.294 2.989 10.737 -0.7704 0.4553 0.5604 15625TIP3 H1 3449 8.353 3.004 10.663 -0.7858 -1.5285 0.0813 15625TIP3 H2 3450 8.206 3.003 10.702 -0.7745 -0.4337 0.1924 15626TIP3 OH2 3451 8.324 7.550 0.452 -0.2844 0.6923 0.4640 15626TIP3 H1 3452 8.310 7.506 0.536 -2.9611 0.0919 -0.1926 15626TIP3 H2 3453 8.259 7.511 0.393 0.2225 2.4343 -1.3856 15627TIP3 OH2 3454 10.984 6.089 9.892 -0.0524 0.4971 0.0680 15627TIP3 H1 3455 11.079 6.086 9.881 -0.1469 -1.3829 -0.6244 15627TIP3 H2 3456 10.954 6.151 9.826 0.5181 -0.9310 -1.6162 15628TIP3 OH2 3457 2.524 5.046 3.048 -0.1131 -0.1160 0.2314 15628TIP3 H1 3458 2.445 4.994 3.063 -0.7351 -0.3766 -3.0658 15628TIP3 H2 3459 2.491 5.128 3.011 1.0906 -0.3197 -1.4289 15629TIP3 OH2 3460 11.411 7.389 0.604 0.3892 0.9221 0.3012 15629TIP3 H1 3461 11.324 7.384 0.643 0.6192 2.2231 1.0718 15629TIP3 H2 3462 11.460 7.447 0.663 2.6702 -1.9604 1.4966 15630TIP3 OH2 3463 7.036 10.354 12.688 -0.0267 0.1300 -0.5357 15630TIP3 H1 3464 7.085 10.436 12.696 2.2119 -1.1659 -0.1072 15630TIP3 H2 3465 6.994 10.360 12.602 0.2226 1.6391 -0.5902 15631TIP3 OH2 3466 11.365 11.037 10.175 0.6887 0.3804 0.3113 15631TIP3 H1 3467 11.280 11.076 10.155 0.6817 1.0926 1.5951 15631TIP3 H2 3468 11.424 11.070 10.108 -0.2425 -0.9683 -1.2382 15632TIP3 OH2 3469 6.691 10.825 12.145 -0.1032 0.4572 0.2089 15632TIP3 H1 3470 6.691 10.920 12.154 1.5119 0.3821 1.3361 15632TIP3 H2 3471 6.644 10.809 12.063 -0.9047 2.1719 0.2843 15633TIP3 OH2 3472 9.988 10.548 3.607 -0.3742 0.0797 0.1846 15633TIP3 H1 3473 9.919 10.580 3.548 0.0085 -0.7207 -0.7203 15633TIP3 H2 3474 10.057 10.614 3.600 0.1550 -0.5732 -1.1999 15634TIP3 OH2 3475 4.708 0.939 10.341 -0.4787 0.1303 -0.1589 15634TIP3 H1 3476 4.666 1.018 10.374 2.6990 1.5014 1.0566 15634TIP3 H2 3477 4.705 0.878 10.415 -0.9716 -0.0752 -0.3429 15635TIP3 OH2 3478 1.334 10.070 4.494 -0.0579 -0.6293 0.5257 15635TIP3 H1 3479 1.342 10.137 4.561 1.4719 -0.9394 0.6883 15635TIP3 H2 3480 1.282 10.111 4.425 -0.0996 0.3264 1.1101 15636TIP3 OH2 3481 3.998 9.970 4.235 0.3888 -0.0166 -0.2944 15636TIP3 H1 3482 4.058 9.897 4.219 0.6414 -0.1832 1.2678 15636TIP3 H2 3483 4.034 10.015 4.311 -0.2739 1.2015 -0.6823 15637TIP3 OH2 3484 3.837 0.416 12.610 -0.2711 0.4080 -0.4471 15637TIP3 H1 3485 3.908 0.353 12.622 0.0320 0.8175 -0.0613 15637TIP3 H2 3486 3.770 0.388 12.673 -0.2953 0.2540 -0.5397 15638TIP3 OH2 3487 4.306 8.319 8.327 -0.0942 -0.1316 -0.3213 15638TIP3 H1 3488 4.362 8.350 8.255 -0.4072 2.8352 0.5826 15638TIP3 H2 3489 4.218 8.351 8.304 -0.2959 0.3781 1.1050 15639TIP3 OH2 3490 5.824 4.466 1.381 0.0937 -0.5284 -1.0438 15639TIP3 H1 3491 5.821 4.549 1.334 0.9222 -0.4445 -0.9603 15639TIP3 H2 3492 5.917 4.446 1.390 0.0142 -0.0925 1.3606 15640TIP3 OH2 3493 5.713 7.832 3.181 0.2019 -0.1752 -0.0040 15640TIP3 H1 3494 5.655 7.787 3.243 -0.9413 1.3851 0.1410 15640TIP3 H2 3495 5.715 7.775 3.104 -1.0307 -0.5773 0.2394 15641TIP3 OH2 3496 6.880 0.421 0.698 -0.0773 -0.1997 0.3154 15641TIP3 H1 3497 6.931 0.492 0.738 -0.2088 -0.2549 0.5881 15641TIP3 H2 3498 6.922 0.341 0.728 0.0460 -0.2360 0.0414 15642TIP3 OH2 3499 9.753 11.282 13.125 0.0551 -0.4586 -0.2880 15642TIP3 H1 3500 9.714 11.195 13.134 -0.2335 -0.2859 0.2254 15642TIP3 H2 3501 9.691 11.340 13.170 0.8352 -0.1540 0.4197 15643TIP3 OH2 3502 3.444 8.709 12.421 0.0883 0.2472 0.0999 15643TIP3 H1 3503 3.405 8.719 12.508 -0.2485 2.5748 -0.2379 15643TIP3 H2 3504 3.391 8.642 12.379 1.0426 -1.8759 2.0440 15644TIP3 OH2 3505 10.189 7.284 2.650 -0.7207 -0.5938 -0.6730 15644TIP3 H1 3506 10.199 7.214 2.586 -0.5642 0.5056 -1.8831 15644TIP3 H2 3507 10.098 7.275 2.680 -0.8264 -1.0729 -1.1123 15645TIP3 OH2 3508 8.415 6.144 10.257 0.0033 0.6075 0.0024 15645TIP3 H1 3509 8.422 6.121 10.349 -0.0731 0.7166 0.0357 15645TIP3 H2 3510 8.481 6.090 10.213 -1.3599 -1.0321 -0.1618 15646TIP3 OH2 3511 2.757 4.014 2.510 -0.3519 0.3953 0.5562 15646TIP3 H1 3512 2.722 3.929 2.481 0.5620 -0.3204 1.4968 15646TIP3 H2 3513 2.732 4.020 2.602 0.7583 0.5216 0.8578 15647TIP3 OH2 3514 8.224 9.250 12.686 0.4493 0.1054 -0.7736 15647TIP3 H1 3515 8.275 9.174 12.713 -1.2788 -0.5636 0.8253 15647TIP3 H2 3516 8.167 9.218 12.616 -0.5677 -0.2175 0.1773 15648TIP3 OH2 3517 1.024 9.679 0.815 0.5071 0.1946 0.1081 15648TIP3 H1 3518 1.021 9.731 0.735 0.2328 -0.0237 -0.0268 15648TIP3 H2 3519 1.039 9.743 0.885 0.7706 0.3823 -0.1190 15649TIP3 OH2 3520 7.375 8.062 0.257 -0.6242 -0.2260 -0.2871 15649TIP3 H1 3521 7.379 8.154 0.232 -1.1486 0.0194 0.4906 15649TIP3 H2 3522 7.321 8.020 0.190 -0.6787 0.1038 -0.4476 15650TIP3 OH2 3523 10.149 1.754 1.476 -0.0288 -0.1720 0.0723 15650TIP3 H1 3524 10.225 1.769 1.419 -1.7304 0.4711 -2.1292 15650TIP3 H2 3525 10.074 1.755 1.418 -1.5916 -4.0330 1.6279 15651TIP3 OH2 3526 0.469 7.304 10.491 0.3592 -0.0363 0.2409 15651TIP3 H1 3527 0.445 7.332 10.580 1.0642 -1.3074 0.8604 15651TIP3 H2 3528 0.451 7.381 10.437 -0.1755 0.7440 1.4614 15652TIP3 OH2 3529 5.485 3.079 0.104 0.5033 0.1412 -0.0742 15652TIP3 H1 3530 5.432 3.062 0.182 -0.1814 0.5709 -0.4282 15652TIP3 H2 3531 5.423 3.118 0.042 0.6632 -1.5948 -1.3961 15653TIP3 OH2 3532 9.551 3.923 11.073 0.1488 -0.4267 0.5488 15653TIP3 H1 3533 9.481 3.919 11.138 -0.1188 -0.2412 0.2799 15653TIP3 H2 3534 9.628 3.954 11.121 -0.5423 1.6593 0.3933 15654TIP3 OH2 3535 8.263 0.943 2.577 -0.6480 -0.2021 0.1793 15654TIP3 H1 3536 8.346 0.899 2.596 -0.2707 0.3295 -0.2171 15654TIP3 H2 3537 8.252 0.935 2.482 -0.8307 0.1050 0.1729 15655TIP3 OH2 3538 4.416 10.036 10.050 0.4053 0.2172 -0.3197 15655TIP3 H1 3539 4.470 10.017 10.126 2.0530 1.2950 -1.1606 15655TIP3 H2 3540 4.326 10.031 10.082 1.0234 -0.6362 1.3637 15656TIP3 OH2 3541 11.150 1.637 1.422 -0.2463 -0.1223 0.6446 15656TIP3 H1 3542 11.216 1.700 1.396 0.0081 -0.2770 0.9078 15656TIP3 H2 3543 11.067 1.681 1.406 -0.0724 0.2074 0.6511 15657TIP3 OH2 3544 4.922 2.782 4.835 0.1059 0.0825 -0.2641 15657TIP3 H1 3545 4.886 2.830 4.910 0.8460 1.1949 -0.6099 15657TIP3 H2 3546 4.890 2.692 4.848 -0.0541 0.3197 1.1998 15658TIP3 OH2 3547 0.893 8.520 8.666 0.2291 0.6691 0.3246 15658TIP3 H1 3548 0.972 8.567 8.638 0.2065 -0.1887 -1.2807 15658TIP3 H2 3549 0.825 8.588 8.671 0.7614 1.2037 0.4882 15659TIP3 OH2 3550 11.286 3.743 11.525 -0.1011 0.2450 -0.0826 15659TIP3 H1 3551 11.357 3.702 11.574 -1.3774 -0.1749 1.4899 15659TIP3 H2 3552 11.308 3.836 11.526 1.1372 -0.0118 -0.8550 15660TIP3 OH2 3553 11.146 6.456 12.449 0.0207 0.1398 -0.5298 15660TIP3 H1 3554 11.163 6.523 12.516 1.0731 -0.8826 0.2785 15660TIP3 H2 3555 11.187 6.377 12.484 -0.5929 -0.7615 -1.7807 15661TIP3 OH2 3556 10.833 1.281 0.594 -0.4066 0.5900 0.1386 15661TIP3 H1 3557 10.847 1.331 0.514 -1.2757 0.5694 -0.0352 15661TIP3 H2 3558 10.752 1.318 0.631 -0.1587 0.4222 0.8658 15662TIP3 OH2 3559 1.890 6.792 10.340 0.6772 -0.0992 -0.7426 15662TIP3 H1 3560 1.877 6.713 10.392 0.0298 0.8942 0.6388 15662TIP3 H2 3561 1.833 6.780 10.264 0.0901 -0.6602 -0.2229 15663TIP3 OH2 3562 9.307 0.935 0.034 0.0019 -0.6986 -0.1393 15663TIP3 H1 3563 9.305 1.031 0.033 -0.0079 -0.7019 -0.4406 15663TIP3 H2 3564 9.328 0.911 -0.056 -3.5487 -1.0774 -0.9975 15664TIP3 OH2 3565 3.298 3.154 13.605 1.0468 -0.2993 -0.3652 15664TIP3 H1 3566 3.333 3.147 13.694 -0.9294 2.6392 0.8038 15664TIP3 H2 3567 3.322 3.242 13.577 2.2169 -1.3826 -3.1277 15665TIP3 OH2 3568 4.681 4.972 0.106 -0.4784 -0.3922 -0.0300 15665TIP3 H1 3569 4.635 4.931 0.032 -1.0960 -1.7793 1.0724 15665TIP3 H2 3570 4.635 4.940 0.184 0.9318 0.0165 1.0209 15666TIP3 OH2 3571 4.659 1.278 11.707 -0.0419 -0.4212 0.0020 15666TIP3 H1 3572 4.722 1.210 11.685 1.3927 0.5296 1.0089 15666TIP3 H2 3573 4.683 1.352 11.651 -0.5799 -0.2092 0.0407 15667TIP3 OH2 3574 4.019 10.788 11.951 -0.1616 0.2086 0.4125 15667TIP3 H1 3575 4.028 10.747 11.864 1.9214 0.6927 0.3553 15667TIP3 H2 3576 4.051 10.878 11.938 -2.4180 1.1799 1.0880 15668TIP3 OH2 3577 9.027 6.528 9.695 -0.1333 -0.1294 -0.1167 15668TIP3 H1 3578 8.953 6.549 9.637 -1.0941 -2.3349 0.2279 15668TIP3 H2 3579 8.994 6.459 9.752 1.8423 -0.3090 0.8791 15669TIP3 OH2 3580 10.897 10.412 11.108 0.4720 0.1870 -0.0164 15669TIP3 H1 3581 10.977 10.436 11.156 0.5211 0.2899 -0.1518 15669TIP3 H2 3582 10.914 10.437 11.018 1.5416 -2.6083 -0.7101 15670TIP3 OH2 3583 0.973 4.893 10.825 -0.1962 -0.2763 -0.0053 15670TIP3 H1 3584 0.910 4.957 10.789 -0.6786 -1.1214 -0.7128 15670TIP3 H2 3585 0.989 4.833 10.752 -2.5990 -3.1568 1.6343 15671TIP3 OH2 3586 6.210 10.805 12.614 0.8149 0.3712 0.4476 15671TIP3 H1 3587 6.214 10.736 12.680 -0.3177 0.3869 0.5416 15671TIP3 H2 3588 6.121 10.840 12.621 1.3177 1.7391 0.2966 15672TIP3 OH2 3589 1.579 6.230 11.069 0.3954 -0.3181 0.0448 15672TIP3 H1 3590 1.597 6.182 11.150 1.6758 0.6976 0.4045 15672TIP3 H2 3591 1.490 6.264 11.080 -0.3122 -2.0735 0.0235 15673TIP3 OH2 3592 0.435 6.693 4.084 0.9696 0.4356 -0.0883 15673TIP3 H1 3593 0.515 6.649 4.113 0.4235 0.4591 1.5435 15673TIP3 H2 3594 0.365 6.650 4.133 -0.0805 0.2522 -1.6607 15674TIP3 OH2 3595 6.139 5.778 8.552 -0.6579 0.5830 0.7994 15674TIP3 H1 3596 6.216 5.786 8.609 0.3465 1.4666 -0.5866 15674TIP3 H2 3597 6.098 5.865 8.554 0.9479 1.5602 -1.7788 15675TIP3 OH2 3598 9.943 11.448 10.041 0.0840 -0.9461 -0.3346 15675TIP3 H1 3599 9.901 11.526 10.004 2.2924 -0.3310 -1.7021 15675TIP3 H2 3600 9.961 11.472 10.132 -1.2509 -0.7360 -0.1027 15676TIP3 OH2 3601 6.378 9.976 8.613 -0.5683 0.0050 0.0700 15676TIP3 H1 3602 6.324 9.911 8.567 -3.5186 0.7244 2.2557 15676TIP3 H2 3603 6.423 9.926 8.681 1.0937 -0.4753 -1.3129 15677TIP3 OH2 3604 0.872 5.368 12.523 0.0721 0.1524 -0.2723 15677TIP3 H1 3605 0.798 5.417 12.558 1.3198 1.7710 0.2220 15677TIP3 H2 3606 0.876 5.289 12.576 -0.6465 0.5568 0.3937 15678TIP3 OH2 3607 7.745 4.811 9.943 -0.4161 -0.8948 0.0500 15678TIP3 H1 3608 7.746 4.861 10.024 -1.3887 -0.3605 -0.2458 15678TIP3 H2 3609 7.837 4.806 9.916 -0.3417 1.8686 -0.5685 15679TIP3 OH2 3610 4.543 1.558 13.458 -0.3441 -0.6220 -0.0473 15679TIP3 H1 3611 4.588 1.611 13.524 1.6940 2.0315 -3.2194 15679TIP3 H2 3612 4.609 1.492 13.432 -0.8861 -1.2247 0.0820 15680TIP3 OH2 3613 8.462 4.731 3.686 1.0346 -0.3267 0.7558 15680TIP3 H1 3614 8.552 4.728 3.656 0.7289 0.5949 -0.3360 15680TIP3 H2 3615 8.439 4.824 3.683 -0.3585 -0.6673 -0.3027 15681TIP3 OH2 3616 0.696 0.991 9.234 0.6870 -0.0490 -0.4025 15681TIP3 H1 3617 0.721 0.899 9.239 0.0044 -0.4031 -2.5642 15681TIP3 H2 3618 0.620 0.993 9.176 0.2318 1.8115 0.1671 15682TIP3 OH2 3619 2.078 11.341 9.095 -0.5102 0.3754 -0.3581 15682TIP3 H1 3620 2.166 11.340 9.059 -0.2939 0.9757 0.1340 15682TIP3 H2 3621 2.021 11.330 9.019 -0.1618 3.5197 -1.2231 15683TIP3 OH2 3622 1.985 9.875 1.838 -0.1153 0.1938 -0.0438 15683TIP3 H1 3623 2.003 9.872 1.744 1.2745 -0.0708 0.2086 15683TIP3 H2 3624 1.891 9.893 1.844 -0.4720 -0.9672 -1.4885 15684TIP3 OH2 3625 9.240 5.861 10.891 -0.0585 0.2497 -0.3409 15684TIP3 H1 3626 9.216 5.869 10.983 0.8358 -1.3734 0.0579 15684TIP3 H2 3627 9.156 5.862 10.845 -0.6422 -0.8798 0.6573 15685TIP3 OH2 3628 5.065 8.922 2.003 0.7906 0.3674 0.0731 15685TIP3 H1 3629 5.062 8.945 2.096 -2.6369 0.0197 0.1879 15685TIP3 H2 3630 5.090 9.003 1.959 -0.7273 1.4972 1.1632 15686TIP3 OH2 3631 9.076 9.790 0.449 0.1310 0.2484 -0.1995 15686TIP3 H1 3632 9.044 9.747 0.370 -1.4039 -0.6382 0.8351 15686TIP3 H2 3633 9.067 9.884 0.431 -2.5281 0.0705 -0.2632 15687TIP3 OH2 3634 7.600 3.942 11.784 -0.4965 0.8495 0.0355 15687TIP3 H1 3635 7.645 3.859 11.801 0.2708 1.1285 -0.5880 15687TIP3 H2 3636 7.574 3.936 11.692 -0.0266 1.4851 -0.1433 15688TIP3 OH2 3637 10.821 4.292 12.906 0.2944 -0.4147 -0.0539 15688TIP3 H1 3638 10.824 4.233 12.981 0.2640 0.4927 0.6735 15688TIP3 H2 3639 10.729 4.313 12.895 0.2332 -1.0029 -0.7184 15689TIP3 OH2 3640 9.947 9.588 2.402 0.3738 0.0892 0.4268 15689TIP3 H1 3641 9.941 9.493 2.417 -2.0388 -0.0765 -0.9934 15689TIP3 H2 3642 10.002 9.597 2.324 -1.6266 -0.4332 -1.1262 15690TIP3 OH2 3643 4.543 7.035 4.298 0.1490 -0.1585 -0.3398 15690TIP3 H1 3644 4.624 7.053 4.250 -0.2427 -0.6948 -1.2264 15690TIP3 H2 3645 4.572 7.014 4.387 1.0058 -0.5631 -0.7014 15691TIP3 OH2 3646 10.507 7.729 11.409 -0.4095 0.3026 -0.5006 15691TIP3 H1 3647 10.524 7.753 11.318 0.3895 -0.3288 -0.5301 15691TIP3 H2 3648 10.445 7.795 11.440 0.5672 1.5042 -1.0205 15692TIP3 OH2 3649 6.133 9.646 11.832 -0.8894 0.1332 0.1523 15692TIP3 H1 3650 6.127 9.577 11.898 -0.6561 -1.2789 -1.2625 15692TIP3 H2 3651 6.209 9.698 11.859 -0.4694 -0.7454 0.7003 15693TIP3 OH2 3652 7.891 0.638 1.635 -0.2532 -0.4737 0.1139 15693TIP3 H1 3653 7.850 0.596 1.559 -0.3324 -0.6511 0.2519 15693TIP3 H2 3654 7.869 0.580 1.708 0.5382 -0.7541 0.1343 15694TIP3 OH2 3655 6.353 7.172 11.180 0.4217 -0.6231 -0.1448 15694TIP3 H1 3656 6.325 7.138 11.265 1.1981 -2.2325 -0.5032 15694TIP3 H2 3657 6.444 7.145 11.172 0.7666 0.6827 -0.9244 15695TIP3 OH2 3658 9.642 10.964 11.252 -0.9723 0.5556 0.5678 15695TIP3 H1 3659 9.607 11.035 11.199 -0.0575 1.1506 0.7354 15695TIP3 H2 3660 9.688 11.007 11.324 0.1983 -0.1747 0.2904 15696TIP3 OH2 3661 6.543 0.325 0.041 0.0087 0.5412 -0.4622 15696TIP3 H1 3662 6.560 0.252 0.100 0.1547 0.9634 0.0287 15696TIP3 H2 3663 6.455 0.308 0.006 -0.5765 0.8614 0.7612 15697TIP3 OH2 3664 6.131 2.112 11.851 0.2407 -0.5840 -0.1855 15697TIP3 H1 3665 6.145 2.103 11.945 -0.9317 -2.8553 -0.1429 15697TIP3 H2 3666 6.212 2.079 11.812 -0.4617 -2.8535 0.0908 15698TIP3 OH2 3667 8.320 0.375 13.586 -0.8610 0.6218 0.3195 15698TIP3 H1 3668 8.371 0.443 13.541 -2.0529 2.4344 1.5533 15698TIP3 H2 3669 8.336 0.296 13.535 0.8031 1.7481 -1.0506 15699TIP3 OH2 3670 11.231 0.782 3.581 -0.5137 -0.6043 0.1283 15699TIP3 H1 3671 11.270 0.827 3.656 -2.0740 -3.4391 2.8586 15699TIP3 H2 3672 11.306 0.760 3.526 0.5472 2.8760 -0.0962 15700TIP3 OH2 3673 9.774 1.034 12.440 -0.0004 0.3352 -0.3006 15700TIP3 H1 3674 9.697 1.089 12.454 -0.7685 -0.9274 0.6766 15700TIP3 H2 3675 9.842 1.074 12.494 0.2124 1.7487 -1.5535 15701TIP3 OH2 3676 2.131 4.553 2.081 0.2906 0.1990 0.3874 15701TIP3 H1 3677 2.082 4.593 2.009 -1.6770 0.9364 2.0386 15701TIP3 H2 3678 2.102 4.462 2.082 2.0107 -0.4202 -1.0797 15702TIP3 OH2 3679 1.869 11.045 11.971 -0.4841 0.0902 -0.5372 15702TIP3 H1 3680 1.890 11.062 12.063 0.2536 1.9496 -1.0199 15702TIP3 H2 3681 1.778 11.072 11.962 -0.5018 0.0738 -0.4110 15703TIP3 OH2 3682 4.928 4.750 2.941 0.2840 0.3563 0.5051 15703TIP3 H1 3683 4.904 4.695 2.866 -1.4411 1.4070 0.2214 15703TIP3 H2 3684 4.929 4.839 2.906 0.4502 0.7623 1.5102 15704TIP3 OH2 3685 6.412 9.546 0.399 -0.1560 0.3042 -0.2842 15704TIP3 H1 3686 6.462 9.474 0.436 -0.6436 0.0616 -0.0906 15704TIP3 H2 3687 6.406 9.526 0.306 -0.9292 -0.2918 -0.1084 15705TIP3 OH2 3688 0.609 8.361 12.175 -0.0903 0.4100 0.1578 15705TIP3 H1 3689 0.657 8.431 12.219 0.5647 1.1418 -1.6090 15705TIP3 H2 3690 0.656 8.349 12.092 -0.8743 -1.3449 -0.0791 15706TIP3 OH2 3691 4.291 6.919 11.095 0.4485 0.4533 0.2881 15706TIP3 H1 3692 4.377 6.930 11.135 0.6759 2.8508 -0.6987 15706TIP3 H2 3693 4.260 7.008 11.078 -1.9031 -0.3582 -0.1110 15707TIP3 OH2 3694 3.145 8.753 4.198 0.3682 -0.1411 0.1319 15707TIP3 H1 3695 3.094 8.675 4.219 -0.0525 0.0861 -0.0387 15707TIP3 H2 3696 3.140 8.807 4.277 -2.4425 1.3808 -0.9720 15708TIP3 OH2 3697 4.119 6.035 11.302 0.9178 -0.7091 0.1205 15708TIP3 H1 3698 4.108 6.120 11.261 -1.0507 -1.4941 -1.1248 15708TIP3 H2 3699 4.045 6.027 11.362 0.8717 -1.6915 -0.0472 15709TIP3 OH2 3700 4.636 8.922 3.697 0.9569 0.1357 0.5577 15709TIP3 H1 3701 4.562 8.982 3.681 1.1343 0.0793 -0.5384 15709TIP3 H2 3702 4.672 8.905 3.610 0.6777 -1.8807 0.7929 15710TIP3 OH2 3703 5.035 7.709 2.183 -0.3601 -0.0511 0.3769 15710TIP3 H1 3704 5.093 7.647 2.227 1.7517 1.5994 0.1387 15710TIP3 H2 3705 4.954 7.661 2.168 0.3072 -1.9395 2.3415 15711TIP3 OH2 3706 10.970 0.058 10.377 0.1633 0.1995 -0.1433 15711TIP3 H1 3707 11.028 0.134 10.368 -0.1201 0.2309 -2.0066 15711TIP3 H2 3708 10.913 0.080 10.451 0.0943 1.8048 -0.6393 15712TIP3 OH2 3709 7.685 3.807 9.770 -0.1642 -0.2090 -0.8605 15712TIP3 H1 3710 7.601 3.824 9.729 0.1163 2.0281 -0.6387 15712TIP3 H2 3711 7.663 3.761 9.851 -1.1711 0.1198 -0.9304 15713TIP3 OH2 3712 8.226 1.335 11.249 -0.0035 -0.8079 0.3580 15713TIP3 H1 3713 8.185 1.336 11.336 0.0414 0.0204 0.3709 15713TIP3 H2 3714 8.319 1.347 11.266 0.1250 -1.5604 0.2483 15714TIP3 OH2 3715 1.551 1.614 12.251 0.3686 -0.3404 0.1644 15714TIP3 H1 3716 1.644 1.604 12.235 0.8290 0.2948 2.1781 15714TIP3 H2 3717 1.512 1.533 12.216 1.7586 -1.0207 0.1116 15715TIP3 OH2 3718 10.278 3.632 10.038 -0.0752 -0.0328 0.5929 15715TIP3 H1 3719 10.277 3.536 10.033 0.4881 -0.0581 0.9080 15715TIP3 H2 3720 10.346 3.659 9.977 0.2401 0.1329 1.0150 15716TIP3 OH2 3721 1.447 6.658 0.619 -0.9002 0.5230 0.1332 15716TIP3 H1 3722 1.384 6.706 0.672 -0.8387 0.5006 0.2265 15716TIP3 H2 3723 1.422 6.566 0.629 -1.0461 0.5393 -0.0817 15717TIP3 OH2 3724 2.216 0.112 12.513 -0.2205 -0.2284 0.8030 15717TIP3 H1 3725 2.199 0.206 12.516 1.5517 0.1842 -0.4059 15717TIP3 H2 3726 2.249 0.091 12.600 -0.1090 0.3896 0.9169 15718TIP3 OH2 3727 5.481 3.050 9.378 0.1062 -0.0468 0.1505 15718TIP3 H1 3728 5.411 3.002 9.421 0.4309 -0.5830 0.0974 15718TIP3 H2 3729 5.439 3.091 9.302 -0.7483 1.9850 1.6573 15719TIP3 OH2 3730 6.684 6.207 10.695 0.1499 -0.3182 0.2087 15719TIP3 H1 3731 6.607 6.157 10.665 0.1465 -0.1968 0.0142 15719TIP3 H2 3732 6.758 6.149 10.677 0.1252 -0.3450 0.1918 15720TIP3 OH2 3733 7.293 1.469 9.646 -0.2832 0.2688 -0.6177 15720TIP3 H1 3734 7.361 1.512 9.595 -0.6704 1.1642 -0.4118 15720TIP3 H2 3735 7.249 1.541 9.693 0.7492 -0.5878 1.8488 15721TIP3 OH2 3736 8.414 5.841 4.689 -0.3433 0.4345 0.2107 15721TIP3 H1 3737 8.477 5.856 4.760 0.4455 0.5001 -0.4974 15721TIP3 H2 3738 8.388 5.749 4.700 -0.9713 0.7102 1.1698 15722TIP3 OH2 3739 8.132 4.188 3.494 -0.6695 -0.0787 -0.1155 15722TIP3 H1 3740 8.079 4.223 3.423 -1.5879 0.3558 0.7482 15722TIP3 H2 3741 8.083 4.211 3.574 -0.1451 -1.3328 0.6116 15723TIP3 OH2 3742 9.172 10.806 1.484 0.7760 -0.0435 -0.0416 15723TIP3 H1 3743 9.160 10.775 1.395 1.3932 -0.2719 -0.0479 15723TIP3 H2 3744 9.089 10.849 1.506 1.0171 1.0243 -1.1214 15724TIP3 OH2 3745 0.529 6.944 4.150 0.2655 -0.3310 0.4349 15724TIP3 H1 3746 0.624 6.956 4.161 0.6081 -0.3781 -1.8582 15724TIP3 H2 3747 0.516 6.850 4.157 1.0007 -0.7551 -2.5095 15725TIP3 OH2 3748 1.969 9.473 11.926 -0.5355 -0.4063 -0.2465 15725TIP3 H1 3749 2.018 9.401 11.965 -0.7803 0.1243 1.1083 15725TIP3 H2 3750 2.009 9.552 11.964 0.5483 0.2915 -2.6089 15726TIP3 OH2 3751 4.261 3.296 12.520 -0.1456 0.1774 -0.0824 15726TIP3 H1 3752 4.211 3.353 12.462 -0.4800 1.2826 1.2490 15726TIP3 H2 3753 4.264 3.212 12.474 -2.7826 0.2007 -0.4625 15727TIP3 OH2 3754 10.883 10.955 13.597 -0.7629 0.5163 0.0833 15727TIP3 H1 3755 10.908 10.872 13.555 -0.1088 1.1991 -0.9254 15727TIP3 H2 3756 10.962 11.009 13.591 -1.4398 1.5147 -0.0651 15728TIP3 OH2 3757 6.289 6.421 0.960 0.5906 -0.1957 0.1044 15728TIP3 H1 3758 6.201 6.455 0.946 -0.1699 -1.7508 0.8120 15728TIP3 H2 3759 6.334 6.437 0.877 -0.8701 -0.7719 -0.8554 15729TIP3 OH2 3760 8.388 7.653 2.455 0.5481 -0.2150 -0.2418 15729TIP3 H1 3761 8.355 7.618 2.538 0.0239 0.1235 -0.3054 15729TIP3 H2 3762 8.432 7.734 2.479 -1.5434 1.0628 -0.5477 15730TIP3 OH2 3763 10.211 1.512 11.223 -0.1997 -0.5480 -0.4241 15730TIP3 H1 3764 10.146 1.495 11.154 -0.3057 -0.9070 -0.2381 15730TIP3 H2 3765 10.205 1.606 11.238 -0.2836 -0.4899 -0.8010 15731TIP3 OH2 3766 5.978 10.725 11.085 0.3139 0.4596 0.1319 15731TIP3 H1 3767 6.062 10.702 11.044 -0.5138 -1.5347 -0.5409 15731TIP3 H2 3768 5.950 10.803 11.037 1.0056 0.1832 -0.7563 15732TIP3 OH2 3769 5.307 5.737 10.604 0.0113 0.8678 0.1172 15732TIP3 H1 3770 5.342 5.653 10.632 -1.1108 0.7844 1.3515 15732TIP3 H2 3771 5.335 5.745 10.512 0.7498 -0.4963 0.1971 15733TIP3 OH2 3772 1.335 9.835 13.023 0.7308 -0.1105 0.0170 15733TIP3 H1 3773 1.373 9.848 13.110 0.3591 0.0752 0.1590 15733TIP3 H2 3774 1.373 9.754 12.991 -0.0243 -0.8146 0.8596 15734TIP3 OH2 3775 3.715 4.732 0.015 -0.4070 0.4665 -0.6474 15734TIP3 H1 3776 3.698 4.683 0.096 1.2428 -0.2859 -0.7183 15734TIP3 H2 3777 3.714 4.666 -0.054 1.9092 0.4498 -0.7392 15735TIP3 OH2 3778 10.891 8.239 9.187 0.3086 -0.3851 -0.1007 15735TIP3 H1 3779 10.928 8.153 9.204 0.9992 -0.2366 -0.7897 15735TIP3 H2 3780 10.950 8.300 9.231 -0.9733 -0.3080 1.6499 15736TIP3 OH2 3781 4.414 0.227 4.254 0.2732 0.0609 -0.1117 15736TIP3 H1 3782 4.320 0.237 4.238 -0.1278 -0.3504 1.8216 15736TIP3 H2 3783 4.437 0.147 4.208 -0.3031 0.1861 -0.6430 15737TIP3 OH2 3784 4.977 1.653 12.539 -0.3336 -0.5751 -0.0737 15737TIP3 H1 3785 5.050 1.603 12.503 -0.9172 -2.4726 1.2073 15737TIP3 H2 3786 4.968 1.621 12.629 -1.4213 1.1373 0.4849 15738TIP3 OH2 3787 11.595 4.379 2.517 1.0064 0.0289 -0.3083 15738TIP3 H1 3788 11.515 4.359 2.468 -0.2292 -0.4120 1.7399 15738TIP3 H2 3789 11.646 4.434 2.458 0.4913 -1.9257 -2.7748 15739TIP3 OH2 3790 2.284 0.521 12.049 0.8571 0.4009 0.1423 15739TIP3 H1 3791 2.247 0.452 11.993 2.6559 0.2880 -0.9899 15739TIP3 H2 3792 2.311 0.589 11.987 1.3536 1.0424 1.0433 15740TIP3 OH2 3793 5.307 7.857 12.787 0.6962 -0.2961 -0.0597 15740TIP3 H1 3794 5.326 7.866 12.880 -1.2446 -2.1364 0.6063 15740TIP3 H2 3795 5.211 7.852 12.783 0.7066 0.3908 -2.2368 15741TIP3 OH2 3796 4.107 10.713 11.359 0.0783 -0.5466 -0.0206 15741TIP3 H1 3797 4.102 10.639 11.298 0.4899 0.5476 -1.4000 15741TIP3 H2 3798 4.200 10.721 11.379 -0.0501 -0.8825 0.7723 15742TIP3 OH2 3799 7.620 6.689 13.148 0.7292 -0.3518 0.7081 15742TIP3 H1 3800 7.597 6.619 13.087 2.2967 -2.0674 1.9516 15742TIP3 H2 3801 7.710 6.711 13.127 0.9525 -0.2443 1.7074 15743TIP3 OH2 3802 7.202 8.843 8.533 0.1513 0.2596 0.2307 15743TIP3 H1 3803 7.142 8.773 8.507 0.0100 0.9160 -1.3098 15743TIP3 H2 3804 7.281 8.797 8.562 1.1539 -0.5940 -3.4106 15744TIP3 OH2 3805 1.372 7.997 10.153 0.2257 0.1630 -0.0322 15744TIP3 H1 3806 1.371 7.933 10.082 0.6157 -0.7907 0.7804 15744TIP3 H2 3807 1.325 8.073 10.119 -2.4476 -1.4610 -0.1949 15745TIP3 OH2 3808 2.824 4.684 1.045 -0.3825 -0.5366 0.3586 15745TIP3 H1 3809 2.830 4.755 0.982 -3.2673 -1.4650 -1.1178 15745TIP3 H2 3810 2.915 4.666 1.069 0.5292 2.7790 -0.0866 15746TIP3 OH2 3811 4.919 8.292 10.662 -0.5416 -0.6960 -0.3141 15746TIP3 H1 3812 4.870 8.225 10.615 -0.3754 -1.2760 0.3234 15746TIP3 H2 3813 4.890 8.285 10.753 0.0094 -0.3984 -0.1058 15747TIP3 OH2 3814 1.338 6.906 1.626 -0.1542 0.1044 -0.8290 15747TIP3 H1 3815 1.411 6.843 1.631 -0.3033 -0.1315 -1.5147 15747TIP3 H2 3816 1.347 6.959 1.706 -1.8751 -2.7898 1.5188 15748TIP3 OH2 3817 2.169 4.139 10.452 0.4746 0.0501 -0.2507 15748TIP3 H1 3818 2.096 4.078 10.447 1.8943 -2.0669 2.2564 15748TIP3 H2 3819 2.211 4.133 10.366 0.3547 -2.2683 -0.2005 15749TIP3 OH2 3820 1.435 3.723 1.847 0.1640 -0.4155 0.3246 15749TIP3 H1 3821 1.467 3.697 1.933 -0.9085 0.5362 1.0461 15749TIP3 H2 3822 1.477 3.808 1.831 -0.3704 -0.1363 0.3625 15750TIP3 OH2 3823 4.114 6.637 0.701 -0.3898 -0.5744 -0.4718 15750TIP3 H1 3824 4.154 6.638 0.615 -0.5348 -1.1955 -0.5488 15750TIP3 H2 3825 4.129 6.549 0.734 -0.0539 -0.2467 0.2707 15751TIP3 OH2 3826 4.108 1.600 -0.022 0.0805 0.2121 0.4233 15751TIP3 H1 3827 4.158 1.518 -0.020 -4.2124 -2.7480 0.9443 15751TIP3 H2 3828 4.088 1.618 0.070 -1.0873 0.4069 0.1421 15752TIP3 OH2 3829 4.250 5.677 11.116 0.9676 -0.3583 -0.0630 15752TIP3 H1 3830 4.334 5.655 11.154 2.2772 -0.0632 -2.5647 15752TIP3 H2 3831 4.264 5.673 11.021 -0.8405 3.1813 -0.6539 15753TIP3 OH2 3832 4.119 2.351 12.488 0.5769 0.0897 0.3162 15753TIP3 H1 3833 4.046 2.412 12.475 0.3597 -0.0296 0.9450 15753TIP3 H2 3834 4.130 2.309 12.402 -2.2634 -2.2791 0.9024 15754TIP3 OH2 3835 10.933 11.378 11.353 0.5518 -0.4121 -0.1599 15754TIP3 H1 3836 11.014 11.335 11.381 -0.6487 -2.4643 0.3465 15754TIP3 H2 3837 10.878 11.307 11.321 -1.0894 0.9197 -0.4085 15755TIP3 OH2 3838 10.121 7.502 3.830 -0.1023 -0.1750 -0.0234 15755TIP3 H1 3839 10.097 7.422 3.878 0.5794 -0.2652 0.1805 15755TIP3 H2 3840 10.053 7.511 3.764 -0.0981 -1.0239 -0.1586 15756TIP3 OH2 3841 7.854 1.936 9.998 -0.6609 -0.1304 -0.8548 15756TIP3 H1 3842 7.772 1.976 10.026 -1.5829 -4.2416 3.7059 15756TIP3 H2 3843 7.828 1.856 9.953 0.8973 -0.4027 -1.3452 15757TIP3 OH2 3844 6.436 1.492 12.476 -0.5774 -0.1560 0.0253 15757TIP3 H1 3845 6.451 1.459 12.387 0.5540 -0.0215 0.1580 15757TIP3 H2 3846 6.495 1.441 12.531 0.0779 1.0181 0.4434 15758TIP3 OH2 3847 0.400 2.316 8.993 -0.3854 0.4089 0.0013 15758TIP3 H1 3848 0.491 2.342 9.002 -0.7010 1.7867 -0.4695 15758TIP3 H2 3849 0.381 2.328 8.899 -1.1001 0.3714 0.1318 15759TIP3 OH2 3850 2.006 10.618 12.639 0.6480 0.1747 0.0363 15759TIP3 H1 3851 1.934 10.678 12.657 0.5609 0.5704 -1.5090 15759TIP3 H2 3852 1.980 10.572 12.560 0.9914 -1.4894 0.8418 15760TIP3 OH2 3853 7.642 5.412 11.271 0.0511 -0.4317 -0.0283 15760TIP3 H1 3854 7.720 5.361 11.247 -0.7916 -2.0571 0.5204 15760TIP3 H2 3855 7.577 5.389 11.204 -0.1692 0.4022 -0.1068 15761TIP3 OH2 3856 2.604 5.184 11.527 -0.0659 0.4120 0.4920 15761TIP3 H1 3857 2.691 5.213 11.554 0.9904 -1.8865 -0.1503 15761TIP3 H2 3858 2.594 5.097 11.567 -2.0821 0.5972 0.5255 15762TIP3 OH2 3859 10.671 7.188 11.964 0.2245 -0.2658 0.1797 15762TIP3 H1 3860 10.742 7.195 12.028 1.5148 0.7807 -1.2892 15762TIP3 H2 3861 10.597 7.232 12.006 0.7505 -0.4206 1.3104 15763TIP3 OH2 3862 2.376 9.846 11.563 -0.1239 -0.2088 -0.6126 15763TIP3 H1 3863 2.398 9.801 11.645 0.3569 -0.5424 -0.9231 15763TIP3 H2 3864 2.377 9.939 11.586 0.3832 -0.2827 -0.3323 15764TIP3 OH2 3865 6.622 11.166 2.647 0.0106 -0.1351 -0.2445 15764TIP3 H1 3866 6.559 11.113 2.599 -1.4188 0.6322 0.7043 15764TIP3 H2 3867 6.700 11.110 2.655 -0.3563 -0.9276 -1.8451 15765TIP3 OH2 3868 4.016 3.707 10.282 -0.4319 0.0822 -0.0158 15765TIP3 H1 3869 3.950 3.664 10.228 0.1584 -0.2739 -0.4726 15765TIP3 H2 3870 3.998 3.800 10.273 -0.5053 0.0124 -0.6165 15766TIP3 OH2 3871 7.316 0.137 1.770 -0.5160 0.2300 1.1944 15766TIP3 H1 3872 7.252 0.118 1.701 0.8988 -1.4185 0.2471 15766TIP3 H2 3873 7.289 0.221 1.806 -1.3611 1.1158 -1.3273 15767TIP3 OH2 3874 6.811 5.294 9.895 -0.1616 -0.6697 -0.3032 15767TIP3 H1 3875 6.777 5.354 9.828 -1.2813 -0.6764 0.2314 15767TIP3 H2 3876 6.841 5.352 9.965 1.8742 -0.6210 -1.1569 15768TIP3 OH2 3877 0.309 11.022 2.258 -0.0419 -0.0929 -0.0167 15768TIP3 H1 3878 0.279 10.934 2.235 1.7398 -0.5080 -0.9239 15768TIP3 H2 3879 0.289 11.075 2.181 1.6700 -0.4292 -0.7326 15769TIP3 OH2 3880 9.110 7.617 2.366 -0.2800 0.2412 -0.5049 15769TIP3 H1 3881 9.075 7.689 2.419 1.0731 -0.3217 1.2144 15769TIP3 H2 3882 9.045 7.547 2.376 0.2186 -0.0520 0.9050 15770TIP3 OH2 3883 1.672 3.875 10.730 0.1802 0.8461 -0.8031 15770TIP3 H1 3884 1.583 3.872 10.765 0.0510 0.9211 -1.1227 15770TIP3 H2 3885 1.717 3.940 10.785 0.4979 -0.3372 0.4064 15771TIP3 OH2 3886 5.268 6.915 4.464 0.1784 0.4080 0.3496 15771TIP3 H1 3887 5.316 6.962 4.395 -0.1442 0.8383 0.4174 15771TIP3 H2 3888 5.327 6.844 4.488 -0.6813 -1.2299 -2.0418 15772TIP3 OH2 3889 9.807 6.299 2.906 -0.1326 0.0038 -0.5742 15772TIP3 H1 3890 9.902 6.310 2.898 -0.1372 0.2863 -0.2523 15772TIP3 H2 3891 9.795 6.246 2.984 -0.2682 0.5412 -0.2253 15773TIP3 OH2 3892 7.376 4.281 1.082 -0.3684 0.0095 -0.8361 15773TIP3 H1 3893 7.311 4.300 1.150 -1.3985 0.9347 -2.0279 15773TIP3 H2 3894 7.386 4.186 1.084 -0.6507 -0.0074 0.3590 15774TIP3 OH2 3895 2.234 4.706 11.682 -0.0223 -0.6557 0.4424 15774TIP3 H1 3896 2.208 4.798 11.692 0.6795 -0.4069 0.0366 15774TIP3 H2 3897 2.303 4.693 11.747 -0.7070 -1.1439 1.0892 15775TIP3 OH2 3898 5.167 9.235 0.370 0.3197 0.4092 0.7420 15775TIP3 H1 3899 5.202 9.324 0.372 0.0129 0.5293 0.9646 15775TIP3 H2 3900 5.190 9.198 0.456 -0.4718 0.6405 1.0631 15776TIP3 OH2 3901 4.804 6.607 2.012 0.0192 -0.8693 0.1664 15776TIP3 H1 3902 4.788 6.700 2.001 -0.0764 -0.7012 1.6261 15776TIP3 H2 3903 4.742 6.578 2.078 -0.1751 -2.0512 -0.4938 15777TIP3 OH2 3904 5.996 1.371 13.201 -0.5670 0.2361 0.2016 15777TIP3 H1 3905 6.078 1.333 13.235 -0.0303 -1.5457 -2.7614 15777TIP3 H2 3906 6.023 1.455 13.164 0.1510 -0.6181 -1.3305 15778TIP3 OH2 3907 0.112 10.526 12.197 0.2930 0.3730 -0.0912 15778TIP3 H1 3908 0.146 10.449 12.150 1.7292 0.0112 1.4246 15778TIP3 H2 3909 0.033 10.495 12.240 1.2459 -0.5077 1.0911 15779TIP3 OH2 3910 4.091 9.906 13.174 -0.1521 -0.3568 -0.7682 15779TIP3 H1 3911 4.075 9.824 13.128 -3.0630 -0.7246 0.6592 15779TIP3 H2 3912 4.003 9.940 13.193 0.9395 2.7851 -0.7162 15780TIP3 OH2 3913 1.552 0.086 11.566 0.7069 -0.3987 0.7416 15780TIP3 H1 3914 1.503 0.136 11.501 0.2831 -1.8927 -0.1259 15780TIP3 H2 3915 1.640 0.125 11.566 0.7989 -0.5438 -0.9412 15781TIP3 OH2 3916 0.090 2.158 13.532 -0.0320 -0.1992 -0.6429 15781TIP3 H1 3917 0.139 2.213 13.593 1.4718 -1.5461 -0.5627 15781TIP3 H2 3918 0.155 2.129 13.468 -0.9410 -1.2612 -1.1196 15782TIP3 OH2 3919 10.675 4.543 9.726 0.7008 -0.2027 0.0503 15782TIP3 H1 3920 10.615 4.558 9.653 0.1146 -0.5629 0.4512 15782TIP3 H2 3921 10.733 4.473 9.695 0.8150 0.0354 -0.2774 15783TIP3 OH2 3922 1.274 10.269 11.501 -0.2718 0.0101 -0.8860 15783TIP3 H1 3923 1.276 10.178 11.469 2.7530 -0.3835 0.0747 15783TIP3 H2 3924 1.222 10.265 11.581 -0.1180 -0.9258 -0.8175 15784TIP3 OH2 3925 7.356 4.092 12.305 0.6480 0.5385 0.3284 15784TIP3 H1 3926 7.314 4.172 12.273 -1.1098 -0.0077 1.1369 15784TIP3 H2 3927 7.357 4.034 12.229 -2.4363 -0.3343 0.8057 15785TIP3 OH2 3928 3.472 11.546 0.734 0.4784 -0.0808 -0.3276 15785TIP3 H1 3929 3.390 11.567 0.690 0.0285 -1.4989 -0.2186 15785TIP3 H2 3930 3.538 11.549 0.665 0.5786 2.2229 -0.2037 15786TIP3 OH2 3931 6.475 10.035 1.558 -0.0877 0.0151 0.7037 15786TIP3 H1 3932 6.436 10.117 1.528 -0.8195 -0.0967 1.3359 15786TIP3 H2 3933 6.458 9.973 1.488 1.9724 0.7974 -0.5734 15787TIP3 OH2 3934 6.015 4.497 10.496 0.3820 0.0487 0.4685 15787TIP3 H1 3935 6.103 4.534 10.499 0.0980 0.7959 -0.1108 15787TIP3 H2 3936 5.984 4.499 10.587 0.3045 1.4329 0.4281 15788TIP3 OH2 3937 0.120 9.132 9.118 -0.1262 -0.6331 -0.3360 15788TIP3 H1 3938 0.141 9.187 9.043 -3.1317 -0.2307 -0.9767 15788TIP3 H2 3939 0.189 9.065 9.118 0.4213 -0.1791 -2.9528 15789TIP3 OH2 3940 0.654 0.173 1.555 0.4284 0.0113 -0.4366 15789TIP3 H1 3941 0.745 0.150 1.536 0.4447 0.7928 -1.4066 15789TIP3 H2 3942 0.604 0.134 1.483 -0.0150 -0.4865 0.1398 15790TIP3 OH2 3943 10.027 1.482 13.261 -0.7307 0.3731 -0.4267 15790TIP3 H1 3944 9.964 1.459 13.329 1.9464 0.0889 2.1842 15790TIP3 H2 3945 10.044 1.575 13.275 -2.0524 1.0114 -2.5467 15791TIP3 OH2 3946 6.293 10.133 10.375 0.3346 0.1392 -0.1271 15791TIP3 H1 3947 6.303 10.085 10.293 -0.4282 -0.0772 -0.1052 15791TIP3 H2 3948 6.239 10.209 10.352 0.4150 0.2662 0.1012 15792TIP3 OH2 3949 7.772 3.168 9.893 -0.0133 -0.0389 0.4219 15792TIP3 H1 3950 7.704 3.232 9.914 1.2690 1.5692 -0.0857 15792TIP3 H2 3951 7.780 3.172 9.798 1.1067 0.1522 0.5164 15793TIP3 OH2 3952 7.989 7.990 0.687 -0.0443 -0.3659 0.4107 15793TIP3 H1 3953 7.981 7.947 0.773 1.2114 0.2579 0.8575 15793TIP3 H2 3954 7.949 8.076 0.700 -1.2963 -0.8506 -0.0948 15794TIP3 OH2 3955 8.017 10.764 0.845 -0.0449 -0.3377 -0.0301 15794TIP3 H1 3956 8.061 10.705 0.906 -0.6738 -0.3739 0.4050 15794TIP3 H2 3957 8.033 10.726 0.759 1.1222 -0.1177 0.0683 15795TIP3 OH2 3958 8.081 10.662 11.364 0.5380 -0.3239 -0.1522 15795TIP3 H1 3959 8.160 10.629 11.321 1.0686 -0.1594 0.6741 15795TIP3 H2 3960 8.107 10.676 11.455 -0.6961 -1.1349 0.3519 15796TIP3 OH2 3961 2.143 9.933 10.373 -0.4163 0.3961 -0.4506 15796TIP3 H1 3962 2.054 9.929 10.338 -1.0721 -1.5151 1.2436 15796TIP3 H2 3963 2.134 9.977 10.457 0.4316 1.1373 -0.7398 15797TIP3 OH2 3964 7.421 7.952 4.234 0.0029 -0.2810 0.6825 15797TIP3 H1 3965 7.412 7.989 4.146 2.4194 1.5679 1.0817 15797TIP3 H2 3966 7.337 7.970 4.276 -0.7259 0.0172 -0.8192 15798TIP3 OH2 3967 10.368 10.423 2.206 -0.1761 0.8966 -0.4584 15798TIP3 H1 3968 10.312 10.449 2.133 0.6190 -0.9981 -1.8272 15798TIP3 H2 3969 10.313 10.364 2.259 -0.0288 0.3832 -0.8664 15799TIP3 OH2 3970 6.398 4.015 13.379 0.5896 0.0895 0.8934 15799TIP3 H1 3971 6.362 4.102 13.361 -0.7124 -0.8517 -1.5130 15799TIP3 H2 3972 6.374 3.997 13.470 -0.4674 1.6276 0.9442 15800TIP3 OH2 3973 8.519 9.457 9.722 -0.0449 -0.0671 -0.0304 15800TIP3 H1 3974 8.528 9.368 9.758 -0.5626 0.4699 1.5130 15800TIP3 H2 3975 8.603 9.498 9.741 0.5426 -0.4775 -1.5846 15801TIP3 OH2 3976 10.267 0.882 10.090 -0.3390 0.1177 -0.5915 15801TIP3 H1 3977 10.179 0.855 10.118 0.3823 -1.9307 -0.0685 15801TIP3 H2 3978 10.273 0.852 9.999 0.1998 -0.8702 -0.2499 15802TIP3 OH2 3979 6.443 10.345 9.598 0.0388 -0.5569 0.3498 15802TIP3 H1 3980 6.518 10.295 9.567 0.1962 -0.9387 1.2822 15802TIP3 H2 3981 6.369 10.309 9.549 0.7336 1.6790 -2.6198 15803TIP3 OH2 3982 11.093 0.896 13.171 -0.4962 0.1431 0.0372 15803TIP3 H1 3983 11.095 0.888 13.075 -0.5560 0.4377 0.0112 15803TIP3 H2 3984 11.000 0.909 13.192 -0.5726 -0.5877 0.1927 15804TIP3 OH2 3985 2.951 0.586 0.224 0.0935 -0.1018 -0.2394 15804TIP3 H1 3986 2.868 0.604 0.269 0.7990 -1.3985 1.6979 15804TIP3 H2 3987 2.925 0.536 0.146 -0.8983 -2.2128 1.3410 15805TIP3 OH2 3988 4.970 0.091 9.026 0.0726 0.1818 -0.0319 15805TIP3 H1 3989 4.982 0.025 9.095 0.4200 0.5994 0.3114 15805TIP3 H2 3990 5.022 0.166 9.055 -0.0958 0.5072 -0.5583 15806TIP3 OH2 3991 9.877 4.154 9.189 0.3216 -0.5727 0.1827 15806TIP3 H1 3992 9.867 4.220 9.121 -2.7291 -1.1719 -0.0908 15806TIP3 H2 3993 9.920 4.200 9.262 0.9826 0.8532 -1.0651 15807TIP3 OH2 3994 11.213 8.422 10.726 0.4068 -0.2225 -0.0974 15807TIP3 H1 3995 11.252 8.341 10.758 0.3415 -0.3189 -0.2590 15807TIP3 H2 3996 11.203 8.409 10.632 2.1801 0.7155 -0.4507 15808TIP3 OH2 3997 6.350 9.132 11.478 0.2348 -0.3737 -0.3519 15808TIP3 H1 3998 6.274 9.172 11.522 -1.3655 -2.2241 -1.2838 15808TIP3 H2 3999 6.399 9.091 11.549 0.8270 1.4717 0.3622 15809TIP3 OH2 4000 1.100 0.880 11.888 0.5015 -0.1176 0.1688 15809TIP3 H1 4001 1.056 0.965 11.894 0.4298 -0.2167 1.2708 15809TIP3 H2 4002 1.032 0.820 11.856 0.2536 0.0340 0.4032 15810TIP3 OH2 4003 3.121 7.319 10.327 -0.1824 0.0030 0.6777 15810TIP3 H1 4004 3.094 7.260 10.398 -1.8718 -2.7090 -1.9822 15810TIP3 H2 4005 3.070 7.399 10.342 -0.7737 -0.6275 2.2790 15811TIP3 OH2 4006 5.999 10.925 10.583 0.3973 -0.2315 0.6158 15811TIP3 H1 4007 5.904 10.936 10.589 0.3159 -1.5850 4.0394 15811TIP3 H2 4008 6.010 10.855 10.519 -0.7315 1.0199 -1.0342 15812TIP3 OH2 4009 8.610 0.619 10.390 0.0226 -0.5211 0.3778 15812TIP3 H1 4010 8.675 0.569 10.341 -0.7614 -2.1286 0.9260 15812TIP3 H2 4011 8.545 0.645 10.326 0.2540 -0.4813 0.1571 15813TIP3 OH2 4012 9.905 1.282 13.434 0.4533 -0.2165 -0.1430 15813TIP3 H1 4013 9.820 1.238 13.430 0.7788 -0.8542 -0.1014 15813TIP3 H2 4014 9.969 1.214 13.415 1.1891 -0.4760 2.7458 15814TIP3 OH2 4015 10.782 8.090 13.462 -0.3912 0.3576 -0.3771 15814TIP3 H1 4016 10.841 8.164 13.475 -1.6810 1.0947 1.7758 15814TIP3 H2 4017 10.834 8.013 13.487 0.8633 0.4971 -2.3478 15815TIP3 OH2 4018 6.448 7.427 1.830 -0.4399 -0.2607 0.0874 15815TIP3 H1 4019 6.534 7.428 1.788 -0.2776 -1.0506 0.3888 15815TIP3 H2 4020 6.411 7.514 1.812 0.8253 0.4585 0.8070 15816TIP3 OH2 4021 5.888 7.365 13.294 -0.2952 -0.0016 0.2612 15816TIP3 H1 4022 5.836 7.442 13.316 1.3585 1.2466 0.0445 15816TIP3 H2 4023 5.959 7.365 13.358 -0.4751 -1.5927 0.4967 15817TIP3 OH2 4024 0.427 11.095 0.700 0.5353 -0.7641 -0.3795 15817TIP3 H1 4025 0.494 11.154 0.734 1.3762 -0.9217 -1.6608 15817TIP3 H2 4026 0.404 11.039 0.774 2.9515 -1.7142 -0.2327 15818TIP3 OH2 4027 10.252 10.244 12.719 0.6715 0.4788 -0.5258 15818TIP3 H1 4028 10.158 10.262 12.712 -0.0258 -2.7809 -1.2721 15818TIP3 H2 4029 10.294 10.319 12.676 -1.7128 0.8591 -2.3844 15819TIP3 OH2 4030 10.831 9.506 9.465 -0.3463 -0.2632 -0.1698 15819TIP3 H1 4031 10.889 9.500 9.540 1.4281 0.4259 -1.4133 15819TIP3 H2 4032 10.757 9.449 9.486 0.5420 -0.7869 1.6763 15820TIP3 OH2 4033 3.462 3.040 11.310 0.0423 0.4914 -0.6764 15820TIP3 H1 4034 3.501 3.034 11.397 0.9621 0.2593 -1.0847 15820TIP3 H2 4035 3.369 3.021 11.324 0.1975 0.3282 0.2322 15821TIP3 OH2 4036 6.738 0.454 10.734 0.7142 -0.4005 -0.1504 15821TIP3 H1 4037 6.738 0.507 10.813 0.6169 0.9502 -1.0241 15821TIP3 H2 4038 6.645 0.435 10.718 0.7469 -0.8217 0.1472 15822TIP3 OH2 4039 9.646 10.214 12.546 -0.1724 -0.6875 -0.2388 15822TIP3 H1 4040 9.661 10.241 12.455 -0.1948 2.0377 0.4746 15822TIP3 H2 4041 9.580 10.146 12.541 1.7801 -2.5942 -2.4272 15823TIP3 OH2 4042 11.044 11.422 12.735 0.1197 -0.1869 -0.1747 15823TIP3 H1 4043 11.113 11.358 12.719 -0.4895 -0.7130 -0.8023 15823TIP3 H2 4044 10.964 11.369 12.742 0.0457 0.1689 2.8576 15824TIP3 OH2 4045 11.155 2.274 9.380 -0.4829 -0.4601 0.1729 15824TIP3 H1 4046 11.147 2.240 9.291 1.6488 0.8143 -0.5895 15824TIP3 H2 4047 11.210 2.210 9.425 -1.4369 -1.0282 0.5537 15825TIP3 OH2 4048 1.973 9.994 9.392 -0.4046 0.2106 0.3376 15825TIP3 H1 4049 1.946 10.082 9.365 0.9272 0.5429 0.0056 15825TIP3 H2 4050 2.016 9.957 9.315 -1.4504 -0.9835 0.2854 15826TIP3 OH2 4051 10.680 8.679 11.438 -0.0530 0.4630 0.4070 15826TIP3 H1 4052 10.636 8.762 11.422 0.0158 0.4949 0.3825 15826TIP3 H2 4053 10.663 8.660 11.530 -1.6298 -0.4195 -0.0244 15827TIP3 OH2 4054 7.207 3.447 11.438 0.1386 -0.4384 0.0195 15827TIP3 H1 4055 7.228 3.381 11.504 -0.1209 0.2881 0.8517 15827TIP3 H2 4056 7.140 3.502 11.479 -1.4250 -1.0659 -1.5534 15828TIP3 OH2 4057 4.906 0.385 12.037 0.4181 0.0277 -0.4414 15828TIP3 H1 4058 4.830 0.385 12.095 0.5641 1.1182 -0.2284 15828TIP3 H2 4059 4.971 0.333 12.083 0.5657 0.9629 0.4403 15829TIP3 OH2 4060 3.467 11.317 10.008 0.2874 0.2250 0.1195 15829TIP3 H1 4061 3.450 11.225 9.986 0.9537 0.5388 -1.9792 15829TIP3 H2 4062 3.562 11.322 10.019 0.1959 0.5557 0.7657 15830TIP3 OH2 4063 1.946 10.467 10.570 0.2931 0.2905 -0.1151 15830TIP3 H1 4064 1.916 10.393 10.622 -0.2177 -0.4770 -1.4403 15830TIP3 H2 4065 2.040 10.454 10.562 0.3281 0.2435 0.3454 15831TIP3 OH2 4066 4.367 0.166 3.681 -0.0581 -0.2120 -0.3084 15831TIP3 H1 4067 4.291 0.202 3.634 -0.8760 -0.8035 0.5133 15831TIP3 H2 4068 4.443 0.204 3.637 -0.8479 2.0379 0.1254 15832TIP3 OH2 4069 8.580 10.224 1.426 0.1838 -0.9910 0.1865 15832TIP3 H1 4070 8.639 10.220 1.351 1.1028 -0.3540 0.8621 15832TIP3 H2 4071 8.624 10.173 1.494 0.8942 0.9974 1.3003 15833TIP3 OH2 4072 8.466 9.321 8.490 0.0221 0.2601 -0.4106 15833TIP3 H1 4073 8.415 9.395 8.457 -1.6119 0.2063 1.7375 15833TIP3 H2 4074 8.556 9.352 8.489 -0.6489 2.5033 0.8245 15834TIP3 OH2 4075 11.388 1.713 8.696 0.1608 0.1814 -0.1231 15834TIP3 H1 4076 11.413 1.629 8.733 -1.0389 -0.6192 -1.0633 15834TIP3 H2 4077 11.470 1.754 8.671 0.8499 -0.1151 1.5603 15835TIP3 OH2 4078 9.489 8.961 10.508 -0.0621 0.4884 -0.3572 15835TIP3 H1 4079 9.507 9.048 10.473 0.4424 0.3669 -0.4131 15835TIP3 H2 4080 9.404 8.969 10.552 -1.4840 0.2661 -2.9194 15836TIP3 OH2 4081 0.890 9.204 0.830 -0.0472 0.6388 -0.1237 15836TIP3 H1 4082 0.808 9.169 0.865 -0.5886 1.8632 -0.1353 15836TIP3 H2 4083 0.909 9.147 0.755 -0.7976 0.2253 -0.0171 15837TIP3 OH2 4084 2.226 8.544 3.457 0.0169 0.6321 0.3000 15837TIP3 H1 4085 2.199 8.518 3.369 -0.9494 -1.9713 1.2956 15837TIP3 H2 4086 2.149 8.586 3.495 -0.1756 0.0503 0.5518 15838TIP3 OH2 4087 4.778 2.129 4.652 0.2797 -0.4574 -0.8974 15838TIP3 H1 4088 4.772 2.221 4.627 -3.7859 -0.6826 -1.3795 15838TIP3 H2 4089 4.786 2.131 4.747 -3.1775 0.5844 -0.4805 15839TIP3 OH2 4090 10.048 6.357 0.866 -0.3214 -0.2177 0.4198 15839TIP3 H1 4091 9.979 6.292 0.878 -3.1405 2.2632 -0.8712 15839TIP3 H2 4092 10.085 6.337 0.780 -0.4447 -0.7217 0.4817 15840TIP3 OH2 4093 5.704 8.327 12.468 -0.4235 0.1347 0.8685 15840TIP3 H1 4094 5.634 8.266 12.448 0.8221 -0.8043 -0.9013 15840TIP3 H2 4095 5.686 8.404 12.415 -0.3748 0.0850 0.7792 15841TIP3 OH2 4096 9.955 1.155 4.818 0.1663 0.5732 0.4309 15841TIP3 H1 4097 9.881 1.120 4.867 0.6034 0.2728 0.8792 15841TIP3 H2 4098 9.934 1.135 4.726 -0.0643 0.0271 0.5978 15842TIP3 OH2 4099 6.049 7.473 12.674 -0.5554 0.5980 -0.3764 15842TIP3 H1 4100 6.105 7.423 12.733 -1.3130 -0.4572 -0.5166 15842TIP3 H2 4101 6.023 7.550 12.725 -0.2820 0.2802 0.2583 15843TIP3 OH2 4102 2.507 6.871 1.899 0.1749 -0.2218 0.2708 15843TIP3 H1 4103 2.499 6.827 1.984 0.5069 0.6531 0.7703 15843TIP3 H2 4104 2.418 6.877 1.867 0.0399 -0.5236 0.5850 15844TIP3 OH2 4105 3.316 6.230 12.704 -0.3372 -0.3852 -0.0722 15844TIP3 H1 4106 3.273 6.196 12.626 -0.3355 -0.8994 0.1491 15844TIP3 H2 4107 3.270 6.189 12.777 0.3082 -0.6842 0.1732 15845TIP3 OH2 4108 0.747 3.152 9.234 0.4885 0.7145 0.8167 15845TIP3 H1 4109 0.793 3.137 9.152 0.7054 -1.3360 1.2526 15845TIP3 H2 4110 0.654 3.145 9.212 0.5561 -0.5362 0.8062 15846TIP3 OH2 4111 10.443 8.128 10.698 0.6888 0.3019 0.9182 15846TIP3 H1 4112 10.415 8.039 10.676 0.2255 0.2809 1.5580 15846TIP3 H2 4113 10.362 8.177 10.707 0.8904 0.5092 1.6956 15847TIP3 OH2 4114 3.515 6.033 2.875 -0.4513 -0.3387 -0.4995 15847TIP3 H1 4115 3.506 6.128 2.868 -0.5837 -0.2384 0.8159 15847TIP3 H2 4116 3.426 6.002 2.895 -0.0949 -0.5363 0.8728 15848TIP3 OH2 4117 7.854 10.502 9.046 0.2601 0.3348 -0.1605 15848TIP3 H1 4118 7.786 10.446 9.009 -0.5591 0.5598 0.9387 15848TIP3 H2 4119 7.872 10.463 9.132 2.1111 -0.1870 -0.7300 15849TIP3 OH2 4120 10.660 1.547 3.216 0.0168 0.0558 0.0202 15849TIP3 H1 4121 10.626 1.510 3.297 0.4160 2.1129 1.1882 15849TIP3 H2 4122 10.604 1.623 3.199 1.7611 1.4140 0.0536 15850TIP3 OH2 4123 1.978 8.995 3.700 -0.1485 -0.1709 -0.1920 15850TIP3 H1 4124 1.938 9.081 3.684 -0.1613 0.0075 0.7471 15850TIP3 H2 4125 1.927 8.935 3.646 0.5860 0.5561 -1.7497 15851TIP3 OH2 4126 8.157 1.459 11.810 -0.5793 -0.1310 -0.1069 15851TIP3 H1 4127 8.215 1.493 11.742 -1.0349 -1.1367 -1.0125 15851TIP3 H2 4128 8.215 1.412 11.870 -0.1611 0.8596 0.3071 15852TIP3 OH2 4129 7.748 4.786 3.595 0.3169 -0.1153 0.4332 15852TIP3 H1 4130 7.772 4.795 3.503 -1.4057 0.6759 0.0040 15852TIP3 H2 4131 7.652 4.787 3.595 0.2583 1.2964 2.3451 15853TIP3 OH2 4132 6.191 0.811 1.062 -0.2019 -0.2908 0.1985 15853TIP3 H1 4133 6.136 0.740 1.095 0.6326 -0.8804 0.3531 15853TIP3 H2 4134 6.175 0.811 0.967 -2.2649 1.1163 0.4828 15854TIP3 OH2 4135 7.050 2.601 2.865 0.5144 -0.3099 0.3115 15854TIP3 H1 4136 7.106 2.678 2.860 0.0241 0.0459 0.1243 15854TIP3 H2 4137 7.109 2.526 2.855 1.0426 0.0269 0.8611 15855TIP3 OH2 4138 9.259 8.163 11.268 -0.5684 -0.7108 0.5460 15855TIP3 H1 4139 9.205 8.146 11.346 1.0609 0.9134 2.1133 15855TIP3 H2 4140 9.312 8.084 11.257 -0.9450 -1.0232 0.9610 15856TIP3 OH2 4141 11.066 3.910 8.707 0.0153 0.6039 0.0679 15856TIP3 H1 4142 11.014 3.981 8.746 -2.9162 -0.5346 -1.5000 15856TIP3 H2 4143 11.087 3.853 8.781 -2.0503 0.5177 0.6645 15857TIP3 OH2 4144 2.656 6.940 12.904 0.4379 0.5484 0.3859 15857TIP3 H1 4145 2.656 7.036 12.908 1.9215 0.5489 1.1567 15857TIP3 H2 4146 2.579 6.918 12.853 0.5004 2.1855 -0.4803 15858TIP3 OH2 4147 11.197 5.155 13.140 0.0533 -0.0233 -0.1808 15858TIP3 H1 4148 11.187 5.182 13.048 -1.1873 0.7120 0.1488 15858TIP3 H2 4149 11.114 5.113 13.162 -0.1144 0.8462 0.9302 15859TIP3 OH2 4150 4.637 0.418 9.435 0.1673 -0.2167 -0.4454 15859TIP3 H1 4151 4.652 0.476 9.510 -1.5042 0.0807 -0.3095 15859TIP3 H2 4152 4.545 0.394 9.441 -0.3552 0.8249 -3.0998 15860TIP3 OH2 4153 1.107 10.974 13.377 -0.2376 0.0055 0.9516 15860TIP3 H1 4154 1.036 10.914 13.400 -1.4373 0.6037 -0.9458 15860TIP3 H2 4155 1.150 10.932 13.302 0.6144 0.2680 1.2825 15861TIP3 OH2 4156 7.399 4.920 0.250 0.4156 -0.8661 -0.9295 15861TIP3 H1 4157 7.462 4.991 0.242 1.0596 -1.0324 1.7492 15861TIP3 H2 4158 7.313 4.963 0.248 0.8016 0.3834 2.5684 15862TIP3 OH2 4159 1.887 5.749 10.980 0.4688 -0.7204 0.1462 15862TIP3 H1 4160 1.972 5.790 10.994 0.2997 0.0416 -0.9418 15862TIP3 H2 4161 1.824 5.820 10.990 0.3040 -0.0326 -3.9644 15863TIP3 OH2 4162 2.529 7.109 9.013 0.3563 -0.0745 -0.4217 15863TIP3 H1 4163 2.434 7.115 9.001 0.1843 -0.3665 0.6689 15863TIP3 H2 4164 2.549 7.016 8.997 0.3954 -0.0946 -0.2566 15864TIP3 OH2 4165 4.155 4.101 12.531 0.1475 0.1311 -0.2441 15864TIP3 H1 4166 4.168 4.042 12.605 -0.7590 0.3362 0.0954 15864TIP3 H2 4167 4.243 4.124 12.503 0.5334 0.8096 1.4006 15865TIP3 OH2 4168 1.103 9.613 3.484 0.5679 -0.5863 0.2713 15865TIP3 H1 4169 1.085 9.633 3.393 1.4966 0.5058 0.3092 15865TIP3 H2 4170 1.017 9.611 3.526 0.2911 2.0092 -0.0305 15866TIP3 OH2 4171 3.573 0.293 11.526 -0.0341 -0.3184 -0.3150 15866TIP3 H1 4172 3.524 0.328 11.600 -1.3529 -2.6389 -0.0241 15866TIP3 H2 4173 3.656 0.341 11.528 -0.6427 0.7677 1.7037 15867TIP3 OH2 4174 8.746 6.152 10.452 0.7321 0.2346 -0.1610 15867TIP3 H1 4175 8.744 6.192 10.365 2.6108 1.2069 0.1847 15867TIP3 H2 4176 8.660 6.111 10.462 0.9394 -1.1085 -3.0181 15868TIP3 OH2 4177 5.413 3.484 11.627 0.1544 0.0756 0.1026 15868TIP3 H1 4178 5.387 3.397 11.656 -0.1734 0.2731 0.4144 15868TIP3 H2 4179 5.488 3.470 11.570 -0.0016 -0.4239 0.0212 15869TIP3 OH2 4180 1.021 5.767 12.082 0.1028 0.5338 0.1973 15869TIP3 H1 4181 1.077 5.763 12.160 0.1350 2.7925 0.3627 15869TIP3 H2 4182 0.932 5.764 12.117 0.1076 -0.4849 0.1409 15870TIP3 OH2 4183 8.184 8.304 9.153 0.1137 0.7289 0.5531 15870TIP3 H1 4184 8.190 8.288 9.247 0.9501 1.3998 0.6312 15870TIP3 H2 4185 8.271 8.284 9.119 -0.1496 0.5926 -0.0606 15871TIP3 OH2 4186 2.931 11.152 9.029 -0.1240 0.1069 0.1899 15871TIP3 H1 4187 2.972 11.239 9.027 -1.8001 0.9312 -0.9071 15871TIP3 H2 4188 2.923 11.127 8.938 1.2540 -1.7154 0.5215 15872TIP3 OH2 4189 3.939 5.537 13.297 -0.4305 -0.4314 -0.4713 15872TIP3 H1 4190 3.979 5.550 13.383 -4.7706 -0.7628 1.8717 15872TIP3 H2 4191 3.960 5.446 13.275 0.8658 -0.2979 0.0914 15873TIP3 OH2 4192 7.965 0.457 3.974 0.5824 -0.3512 0.7967 15873TIP3 H1 4193 7.916 0.383 3.940 1.2247 0.0618 -1.1559 15873TIP3 H2 4194 7.908 0.495 4.041 -0.1493 -2.0262 1.1661 15874TIP3 OH2 4195 2.185 8.084 10.206 -0.4146 -0.3756 -0.1219 15874TIP3 H1 4196 2.157 7.993 10.211 -0.6738 -0.3417 -0.9088 15874TIP3 H2 4197 2.104 8.135 10.221 -0.3721 -0.2739 -0.2380 15875TIP3 OH2 4198 1.807 2.278 2.507 -0.2467 -0.1821 -0.5791 15875TIP3 H1 4199 1.876 2.286 2.442 -0.5900 0.6783 -0.8563 15875TIP3 H2 4200 1.828 2.345 2.573 -1.9730 1.6586 -1.7831 15876TIP3 OH2 4201 3.640 6.145 12.663 -0.6216 0.2452 0.6454 15876TIP3 H1 4202 3.712 6.122 12.723 0.3152 0.2965 -0.4371 15876TIP3 H2 4203 3.666 6.107 12.579 -1.2978 1.2784 -0.0495 15877TIP3 OH2 4204 10.123 10.179 0.155 -0.1317 -0.1909 -0.1944 15877TIP3 H1 4205 10.165 10.125 0.221 -0.7328 0.0409 0.3892 15877TIP3 H2 4206 10.165 10.265 0.164 -0.8342 0.0910 0.5114 15878TIP3 OH2 4207 7.574 10.796 1.429 0.5891 0.6192 0.1351 15878TIP3 H1 4208 7.564 10.891 1.421 0.7032 0.7838 1.6451 15878TIP3 H2 4209 7.644 10.774 1.367 -0.6886 1.2217 -1.6055 15879TIP3 OH2 4210 8.745 10.330 2.694 0.1795 0.2874 -0.6177 15879TIP3 H1 4211 8.802 10.395 2.735 -0.2943 0.2343 0.1340 15879TIP3 H2 4212 8.657 10.367 2.701 -0.1977 -0.7589 0.5077 15880TIP3 OH2 4213 11.585 3.506 9.440 0.0206 -0.0128 0.5339 15880TIP3 H1 4214 11.500 3.547 9.429 -0.7459 -1.1845 1.8583 15880TIP3 H2 4215 11.570 3.413 9.427 0.9597 -0.3151 1.4525 15881TIP3 OH2 4216 0.555 1.924 3.938 -0.0763 0.1935 -0.3473 15881TIP3 H1 4217 0.480 1.890 3.890 -1.5604 1.4258 0.9912 15881TIP3 H2 4218 0.531 1.915 4.031 1.7092 0.0243 0.1506 15882TIP3 OH2 4219 7.361 8.992 12.009 0.0412 0.4796 0.0423 15882TIP3 H1 4220 7.443 9.042 12.012 1.0001 -0.9947 -0.2216 15882TIP3 H2 4221 7.328 9.006 11.920 0.3196 0.6104 -0.0418 15883TIP3 OH2 4222 4.980 0.551 2.548 0.0909 0.2179 0.0416 15883TIP3 H1 4223 5.021 0.509 2.472 -1.1138 2.5772 -2.0726 15883TIP3 H2 4224 4.886 0.537 2.535 -0.1539 0.9900 0.8933 15884TIP3 OH2 4225 6.816 2.298 3.473 0.0266 -0.2059 0.6156 15884TIP3 H1 4226 6.901 2.271 3.440 -1.2310 -0.7651 -2.4536 15884TIP3 H2 4227 6.799 2.382 3.430 -1.6811 -0.9513 -0.2849 15885TIP3 OH2 4228 6.669 0.689 2.155 0.1154 0.8835 0.3394 15885TIP3 H1 4229 6.730 0.762 2.143 -0.0898 0.9188 -0.5674 15885TIP3 H2 4230 6.725 0.613 2.170 0.4997 0.6540 -1.8108 15886TIP3 OH2 4231 7.687 8.841 0.037 -0.5853 0.0115 -0.2248 15886TIP3 H1 4232 7.667 8.785 0.112 -0.4153 1.0606 0.6319 15886TIP3 H2 4233 7.716 8.923 0.076 0.6427 0.1959 -1.4463 15887TIP3 OH2 4234 10.082 3.138 13.317 -0.0147 -0.4974 -0.3077 15887TIP3 H1 4235 10.151 3.137 13.251 0.3910 -0.6424 0.1121 15887TIP3 H2 4236 10.103 3.214 13.372 0.6013 -1.3468 0.6459 15888TIP3 OH2 4237 9.811 10.111 1.888 0.2333 -0.2582 -0.5011 15888TIP3 H1 4238 9.849 10.197 1.906 -1.3507 0.0807 1.6816 15888TIP3 H2 4239 9.885 10.058 1.857 1.8294 1.1549 0.6910 15889TIP3 OH2 4240 10.000 0.733 10.640 -0.3758 0.5102 0.2427 15889TIP3 H1 4241 9.971 0.642 10.641 -1.1316 0.6808 -1.4508 15889TIP3 H2 4242 9.950 0.775 10.710 0.5118 -0.4985 1.5173 15890TIP3 OH2 4243 7.064 6.854 12.182 0.0276 0.1587 -0.1528 15890TIP3 H1 4244 7.050 6.788 12.114 0.2154 0.4218 -0.4484 15890TIP3 H2 4245 7.157 6.873 12.178 -0.0428 0.5053 -0.1216 15891TIP3 OH2 4246 2.454 0.739 13.304 0.1318 -0.0939 -0.1460 15891TIP3 H1 4247 2.389 0.786 13.252 -2.8595 -2.9837 0.6382 15891TIP3 H2 4248 2.524 0.718 13.242 -0.8511 1.0147 -1.6918 15892TIP3 OH2 4249 2.803 1.393 13.294 -0.1965 0.0421 0.1467 15892TIP3 H1 4250 2.752 1.409 13.215 0.3543 0.8628 -0.0590 15892TIP3 H2 4251 2.748 1.427 13.365 -0.6082 -0.5230 0.1049 15893TIP3 OH2 4252 3.405 0.738 11.265 -0.0207 0.1093 0.5047 15893TIP3 H1 4253 3.450 0.779 11.191 1.2867 -2.1573 -0.0631 15893TIP3 H2 4254 3.329 0.695 11.226 -0.4061 0.5054 0.8080 15894TIP3 OH2 4255 5.843 10.201 9.399 -0.2803 -0.6520 0.0278 15894TIP3 H1 4256 5.864 10.289 9.365 -1.1890 -0.6084 -0.4659 15894TIP3 H2 4257 5.926 10.154 9.397 -0.2065 -0.5315 -1.9876 15895TIP3 OH2 4258 5.308 11.126 9.738 0.6475 -0.1080 0.4756 15895TIP3 H1 4259 5.358 11.188 9.685 -0.7935 0.2764 -0.5165 15895TIP3 H2 4260 5.226 11.172 9.757 -0.5550 -1.7683 -0.4739 15896TIP3 OH2 4261 6.173 1.967 13.201 -0.3451 -0.5519 -0.7561 15896TIP3 H1 4262 6.125 1.917 13.267 1.3606 -0.0632 0.9517 15896TIP3 H2 4263 6.157 2.058 13.224 -0.7100 -0.3429 -1.7862 15897TIP3 OH2 4264 6.021 0.820 9.603 0.2390 -0.7344 0.0461 15897TIP3 H1 4265 6.076 0.889 9.564 2.1319 -2.5535 -0.7312 15897TIP3 H2 4266 6.032 0.831 9.697 0.4416 0.0845 -0.0643 15898TIP3 OH2 4267 10.867 0.560 11.967 -0.1982 0.2629 0.0530 15898TIP3 H1 4268 10.910 0.500 12.028 -1.2167 -0.4136 0.1316 15898TIP3 H2 4269 10.879 0.521 11.881 -0.6229 0.0785 0.0737 15899TIP3 OH2 4270 3.305 11.556 3.411 -1.4566 0.1615 -0.1666 15899TIP3 H1 4271 3.353 11.488 3.459 0.6323 0.3583 -1.8210 15899TIP3 H2 4272 3.290 11.625 3.476 2.1855 0.8715 0.1483 15900TIP3 OH2 4273 9.661 1.145 13.426 -0.4149 -0.3533 0.1741 15900TIP3 H1 4274 9.631 1.217 13.370 -0.4535 0.3145 1.0215 15900TIP3 H2 4275 9.590 1.082 13.425 -0.5685 -0.1740 -0.2344 15901TIP3 OH2 4276 8.627 4.802 10.354 -0.2786 -0.0906 -0.5702 15901TIP3 H1 4277 8.638 4.822 10.261 -1.0045 -0.0663 -0.6509 15901TIP3 H2 4278 8.704 4.748 10.375 -0.2064 -0.2591 -1.2276 15902TIP3 OH2 4279 0.698 8.120 2.945 0.4958 0.5835 0.1946 15902TIP3 H1 4280 0.782 8.085 2.974 -0.1899 -1.5542 -0.2236 15902TIP3 H2 4281 0.661 8.162 3.023 0.0506 -2.3146 1.6514 15903TIP3 OH2 4282 9.188 7.418 9.469 -0.2659 -0.8225 -0.2900 15903TIP3 H1 4283 9.258 7.397 9.408 -0.3486 -0.3415 -0.5543 15903TIP3 H2 4284 9.197 7.353 9.539 3.2037 1.7108 1.9650 15904TIP3 OH2 4285 6.926 0.297 12.125 0.1058 -0.1528 -0.7040 15904TIP3 H1 4286 6.882 0.253 12.198 -0.7511 0.6892 -0.6854 15904TIP3 H2 4287 6.928 0.389 12.151 0.4628 0.0449 -1.4193 15905TIP3 OH2 4288 10.640 2.321 13.382 0.6605 -0.1493 0.3245 15905TIP3 H1 4289 10.665 2.356 13.467 -1.5665 0.5918 0.7399 15905TIP3 H2 4290 10.613 2.397 13.331 -3.4559 -0.9295 0.9553 15906TIP3 OH2 4291 0.783 8.528 10.671 1.0971 -0.1158 -0.2028 15906TIP3 H1 4292 0.873 8.550 10.695 0.3116 2.2491 0.8051 15906TIP3 H2 4293 0.740 8.612 10.654 -1.2276 -1.0844 0.4138 15907TIP3 OH2 4294 8.552 9.149 12.113 -0.6197 -0.5612 0.3501 15907TIP3 H1 4295 8.494 9.098 12.056 -0.7480 -0.7357 0.6337 15907TIP3 H2 4296 8.493 9.210 12.157 -0.1322 1.9549 -2.2100 15908TIP3 OH2 4297 0.095 4.674 9.833 -0.1502 0.1153 -0.0789 15908TIP3 H1 4298 0.170 4.692 9.776 -1.0062 1.3591 -0.8615 15908TIP3 H2 4299 0.115 4.590 9.874 0.6901 -0.6061 -1.8731 15909TIP3 OH2 4300 11.585 11.301 11.725 -0.2352 0.3072 0.2094 15909TIP3 H1 4301 11.621 11.326 11.810 -1.9529 1.7606 0.5757 15909TIP3 H2 4302 11.517 11.367 11.707 -0.4337 -0.3870 -1.9441 15910TIP3 OH2 4303 7.563 6.852 10.057 0.0864 -0.6228 0.2304 15910TIP3 H1 4304 7.638 6.802 10.024 -1.1103 -1.8867 -0.6613 15910TIP3 H2 4305 7.567 6.935 10.008 -0.6221 -1.7562 -1.8640 15911TIP3 OH2 4306 7.106 11.611 10.350 -0.6676 0.4579 -0.6638 15911TIP3 H1 4307 7.023 11.604 10.398 1.4365 1.7559 3.7063 15911TIP3 H2 4308 7.162 11.545 10.390 0.8580 0.5955 -2.4898 15912TIP3 OH2 4309 8.184 0.758 0.347 -0.2273 -0.3424 0.5650 15912TIP3 H1 4310 8.223 0.743 0.261 -1.3430 1.6260 -0.3561 15912TIP3 H2 4311 8.127 0.682 0.360 0.5742 -1.0771 -0.0401 15913TIP3 OH2 4312 3.531 3.926 10.774 -0.2796 -0.2181 0.0846 15913TIP3 H1 4313 3.586 3.914 10.697 0.3823 1.4705 0.2546 15913TIP3 H2 4314 3.575 3.994 10.825 -3.0076 2.0563 -0.3114 15914TIP3 OH2 4315 7.584 3.604 3.649 0.2446 -0.0718 0.2599 15914TIP3 H1 4316 7.503 3.561 3.677 -0.0089 0.0388 -0.2892 15914TIP3 H2 4317 7.557 3.660 3.576 0.5381 1.1217 1.0369 15915TIP3 OH2 4318 8.670 2.452 11.700 0.6624 -0.3918 -0.0033 15915TIP3 H1 4319 8.677 2.543 11.670 -2.7460 -0.5198 -1.7604 15915TIP3 H2 4320 8.664 2.459 11.795 0.5570 1.2284 -0.0915 15916TIP3 OH2 4321 2.996 6.108 2.077 -0.4129 -0.3566 -0.1412 15916TIP3 H1 4322 3.003 6.183 2.135 -3.1089 -0.4494 0.4395 15916TIP3 H2 4323 3.009 6.144 1.989 -1.8919 0.8724 0.1108 15917TIP3 OH2 4324 8.901 4.667 12.905 0.0680 -0.2715 0.5135 15917TIP3 H1 4325 8.816 4.623 12.912 -0.3931 0.5293 0.0739 15917TIP3 H2 4326 8.939 4.633 12.824 -0.2229 0.0243 0.2508 15918TIP3 OH2 4327 0.437 10.141 13.125 -0.5989 -0.3733 -0.2750 15918TIP3 H1 4328 0.471 10.172 13.209 -0.1283 -0.3967 -0.4540 15918TIP3 H2 4329 0.386 10.215 13.092 -0.4618 -0.2202 -0.1500 15919TIP3 OH2 4330 7.972 10.509 0.592 -0.1696 -0.2830 -0.9342 15919TIP3 H1 4331 8.011 10.592 0.564 0.5842 0.6198 2.3131 15919TIP3 H2 4332 7.880 10.531 0.609 0.1370 0.0712 0.3808 15920TIP3 OH2 4333 2.952 6.814 11.090 0.0915 0.5086 -0.3564 15920TIP3 H1 4334 2.991 6.738 11.134 0.6445 1.3536 0.6521 15920TIP3 H2 4335 2.991 6.890 11.133 -0.0519 1.3866 -1.6923 15921TIP3 OH2 4336 3.286 5.013 9.318 0.0962 -0.2199 0.0625 15921TIP3 H1 4337 3.332 5.036 9.398 -0.8422 -3.2134 1.6155 15921TIP3 H2 4338 3.230 5.088 9.299 3.7579 2.5835 -0.6243 15922TIP3 OH2 4339 3.774 11.562 2.816 0.4605 -0.1592 0.0263 15922TIP3 H1 4340 3.851 11.509 2.796 -0.6187 -1.6126 -0.4480 15922TIP3 H2 4341 3.730 11.515 2.887 0.6224 1.3034 1.1365 15923TIP3 OH2 4342 3.752 11.081 10.301 -1.4946 0.3352 -0.4238 15923TIP3 H1 4343 3.767 11.040 10.216 1.3562 -0.4191 0.3295 15923TIP3 H2 4344 3.740 11.007 10.361 -0.4652 0.7276 0.2911 15924TIP3 OH2 4345 10.600 6.110 4.409 0.2399 0.0731 -0.1597 15924TIP3 H1 4346 10.663 6.050 4.449 -0.0218 -0.7160 -0.8991 15924TIP3 H2 4347 10.518 6.095 4.456 0.2098 -0.0566 -0.2504 15925TIP3 OH2 4348 4.841 0.558 4.683 -0.2028 0.1616 -0.3417 15925TIP3 H1 4349 4.755 0.526 4.654 -0.8098 1.5027 -0.1477 15925TIP3 H2 4350 4.891 0.568 4.603 0.2864 -1.9451 -0.3443 15926TIP3 OH2 4351 5.536 3.378 0.522 -0.2605 0.1293 0.1257 15926TIP3 H1 4352 5.460 3.436 0.509 -0.4420 0.4124 2.1141 15926TIP3 H2 4353 5.541 3.327 0.441 -3.6396 -1.1405 0.5290 15927TIP3 OH2 4354 9.689 9.016 9.372 -1.0780 0.0837 -0.2813 15927TIP3 H1 4355 9.716 9.081 9.436 1.8673 0.8839 -2.1192 15927TIP3 H2 4356 9.600 9.042 9.347 0.1415 3.8302 -1.3279 15928TIP3 OH2 4357 5.441 -0.011 1.136 0.0785 -0.1609 -0.4466 15928TIP3 H1 4358 5.496 0.029 1.069 0.5999 -1.9934 -1.1582 15928TIP3 H2 4359 5.378 0.058 1.160 1.2077 1.2098 -1.2684 15929TIP3 OH2 4360 8.268 10.891 13.408 0.3323 0.0963 0.7577 15929TIP3 H1 4361 8.316 10.905 13.326 1.0666 -0.4536 1.0780 15929TIP3 H2 4362 8.181 10.926 13.391 1.2692 2.6116 0.6829 15930TIP3 OH2 4363 5.245 8.477 9.468 0.9796 -0.2279 -0.3546 15930TIP3 H1 4364 5.338 8.457 9.474 0.7936 -0.6961 1.3539 15930TIP3 H2 4365 5.211 8.465 9.557 -0.6157 0.4419 -0.8255 15931TIP3 OH2 4366 7.493 1.897 9.664 -0.1678 -0.0187 0.1937 15931TIP3 H1 4367 7.483 1.993 9.665 -0.5563 -0.0490 -0.3501 15931TIP3 H2 4368 7.494 1.873 9.756 0.3257 0.5490 0.3463 15932TIP3 OH2 4369 0.469 10.191 10.109 -0.2510 -0.2426 0.2109 15932TIP3 H1 4370 0.412 10.268 10.103 1.3245 1.0391 0.8757 15932TIP3 H2 4371 0.492 10.187 10.202 0.0265 -1.2776 0.1000 15933TIP3 OH2 4372 0.218 0.821 0.188 -0.0607 -0.0150 0.1025 15933TIP3 H1 4373 0.249 0.860 0.270 0.8956 -0.9919 0.2372 15933TIP3 H2 4374 0.226 0.891 0.123 -1.0213 0.8351 0.8598 15934TIP3 OH2 4375 2.847 6.562 2.388 0.2592 -0.2152 -0.0526 15934TIP3 H1 4376 2.899 6.625 2.437 0.6135 -1.4361 1.2098 15934TIP3 H2 4377 2.760 6.568 2.427 0.0281 0.1926 -0.6148 15935TIP3 OH2 4378 7.705 5.944 1.600 0.1212 0.6749 -0.5031 15935TIP3 H1 4379 7.775 6.007 1.584 -0.8942 1.9191 -0.1780 15935TIP3 H2 4380 7.751 5.865 1.630 1.3876 1.3898 -0.4715 15936TIP3 OH2 4381 8.337 9.653 12.403 -0.2266 -0.4595 -0.0497 15936TIP3 H1 4382 8.357 9.719 12.337 -0.0456 -0.3529 0.1086 15936TIP3 H2 4383 8.393 9.676 12.477 -2.4968 1.1748 1.2786 15937TIP3 OH2 4384 6.915 3.689 1.108 0.3749 0.0974 -0.8697 15937TIP3 H1 4385 6.901 3.773 1.151 2.9881 1.8554 -3.1323 15937TIP3 H2 4386 6.995 3.655 1.149 0.6688 -0.1019 -1.5920 15938TIP3 OH2 4387 0.740 9.887 10.733 0.0506 0.2591 0.2818 15938TIP3 H1 4388 0.729 9.831 10.657 -2.0172 0.1948 0.5884 15938TIP3 H2 4389 0.654 9.926 10.747 0.2516 -0.0532 2.8132 15939TIP3 OH2 4390 10.265 2.253 0.335 -0.4862 0.1636 0.0881 15939TIP3 H1 4391 10.223 2.171 0.310 2.7737 -1.4149 -0.7711 15939TIP3 H2 4392 10.252 2.311 0.260 -0.8352 -0.3962 -0.2891 15940TIP3 OH2 4393 4.927 1.984 0.044 0.3967 0.6194 -0.1830 15940TIP3 H1 4394 4.869 2.058 0.025 -0.5862 -0.5261 -1.9190 15940TIP3 H2 4395 5.015 2.017 0.024 0.2386 1.9058 1.0381 15941TIP3 OH2 4396 9.781 8.639 10.375 0.1211 -0.4403 0.0235 15941TIP3 H1 4397 9.855 8.671 10.324 0.7130 -1.6474 0.0807 15941TIP3 H2 4398 9.710 8.699 10.354 0.8889 0.2646 -0.6629 15942TIP3 OH2 4399 1.679 9.246 11.459 0.0692 -0.3710 0.2881 15942TIP3 H1 4400 1.610 9.310 11.439 0.3357 -0.5677 -1.4249 15942TIP3 H2 4401 1.652 9.207 11.542 -2.5365 -1.2399 -0.8502 15943TIP3 OH2 4402 6.665 1.056 9.593 0.6777 0.2323 0.2397 15943TIP3 H1 4403 6.600 1.116 9.556 0.1600 -0.4701 -0.0143 15943TIP3 H2 4404 6.724 1.112 9.644 0.9649 1.1346 -1.0286 15944TIP3 OH2 4405 2.678 7.223 9.645 0.2555 -0.2487 -0.2533 15944TIP3 H1 4406 2.719 7.283 9.582 -0.0298 -1.0943 -1.2670 15944TIP3 H2 4407 2.656 7.279 9.720 0.4569 0.8087 -0.9599 15945TIP3 OH2 4408 1.159 6.397 10.572 0.3244 -0.2227 0.2957 15945TIP3 H1 4409 1.188 6.411 10.662 -2.9333 1.8827 1.1797 15945TIP3 H2 4410 1.164 6.483 10.531 -0.3380 -0.7084 -0.8589 15946TIP3 OH2 4411 9.525 7.820 10.740 -0.7563 -0.3959 -0.1079 15946TIP3 H1 4412 9.460 7.780 10.798 -1.4869 0.5288 -0.2701 15946TIP3 H2 4413 9.475 7.853 10.666 0.0189 -0.4599 -0.6734 15947TIP3 OH2 4414 0.542 8.921 9.565 -0.2088 0.3999 -0.4799 15947TIP3 H1 4415 0.523 8.965 9.648 1.6027 -0.7665 0.6126 15947TIP3 H2 4416 0.606 8.977 9.522 -0.1618 0.3313 -0.4986 15948TIP3 OH2 4417 4.067 6.334 11.220 0.2192 -0.1636 -0.5848 15948TIP3 H1 4418 4.096 6.375 11.301 2.1750 -0.7767 -0.9332 15948TIP3 H2 4419 3.972 6.328 11.229 0.2805 0.8451 1.1366 15949TIP3 OH2 4420 6.162 2.623 1.146 -0.5041 -0.0061 -0.2065 15949TIP3 H1 4421 6.152 2.531 1.120 -0.8979 -0.0655 0.1571 15949TIP3 H2 4422 6.168 2.670 1.062 -2.6762 -0.0988 -0.4683 15950TIP3 OH2 4423 9.032 6.929 11.919 -0.7324 -0.5444 0.1866 15950TIP3 H1 4424 9.004 6.838 11.928 -0.3290 -0.8529 -1.4397 15950TIP3 H2 4425 9.126 6.924 11.901 -0.7489 0.1702 -0.1286 15951TIP3 OH2 4426 4.976 1.486 10.416 -0.6987 0.1810 -0.5217 15951TIP3 H1 4427 4.913 1.447 10.476 -0.4304 1.0523 0.3479 15951TIP3 H2 4428 4.978 1.426 10.341 -1.2043 -0.8063 0.2301 15952TIP3 OH2 4429 10.811 8.915 9.754 0.4600 0.2377 -0.4498 15952TIP3 H1 4430 10.888 8.868 9.786 -0.0810 -0.4321 -0.1028 15952TIP3 H2 4431 10.847 8.990 9.707 1.3610 -0.7887 -1.4696 15953TIP3 OH2 4432 8.054 0.521 0.479 -0.2179 -0.6799 0.3168 15953TIP3 H1 4433 8.020 0.444 0.525 1.9332 -0.8646 1.6977 15953TIP3 H2 4434 8.139 0.494 0.446 -0.4397 0.4073 -1.2772 15954TIP3 OH2 4435 6.621 5.321 0.824 0.2524 -0.8523 -0.0936 15954TIP3 H1 4436 6.580 5.278 0.900 0.8949 0.0569 0.8060 15954TIP3 H2 4437 6.554 5.318 0.756 -1.9723 1.8153 1.7234 15955TIP3 OH2 4438 2.389 0.340 0.496 0.4305 -0.0582 0.4322 15955TIP3 H1 4439 2.330 0.266 0.511 0.7688 -0.5835 -0.7504 15955TIP3 H2 4440 2.338 0.402 0.444 -0.0305 0.8088 1.8564 15956TIP3 OH2 4441 7.242 0.023 2.305 -1.2649 0.1690 -0.2247 15956TIP3 H1 4442 7.203 -0.058 2.340 -1.6592 0.5428 0.2312 15956TIP3 H2 4443 7.175 0.058 2.247 -1.7108 0.9260 0.7264 15957TIP3 OH2 4444 8.069 3.081 10.632 -0.0188 -0.0015 0.3696 15957TIP3 H1 4445 8.081 3.167 10.672 0.7227 -1.0548 2.5751 15957TIP3 H2 4446 8.013 3.098 10.555 0.4010 2.4581 0.5203 15958TIP3 OH2 4447 7.311 0.150 10.524 -0.0795 0.0851 -0.1040 15958TIP3 H1 4448 7.306 0.132 10.430 1.5929 2.1409 -0.6765 15958TIP3 H2 4449 7.279 0.071 10.566 -0.8411 -0.9025 -2.4030 15959TIP3 OH2 4450 6.859 0.177 1.708 0.4360 -0.1685 0.2974 15959TIP3 H1 4451 6.937 0.191 1.655 0.4576 0.6899 0.5416 15959TIP3 H2 4452 6.854 0.254 1.765 0.9781 -1.5028 2.2684 15960TIP3 OH2 4453 5.438 2.626 10.814 0.1172 -0.6941 -0.6626 15960TIP3 H1 4454 5.384 2.652 10.739 0.0835 -0.5611 -0.5919 15960TIP3 H2 4455 5.398 2.669 10.889 0.6112 -0.1940 -0.6805 15961TIP3 OH2 4456 10.107 10.309 13.017 -0.2556 -0.1052 0.1262 15961TIP3 H1 4457 10.115 10.405 13.011 0.3253 -0.1512 0.1629 15961TIP3 H2 4458 10.054 10.285 12.941 -2.1847 0.4580 1.2237 15962TIP3 OH2 4459 5.471 1.838 11.546 -0.2174 -0.3023 -0.4775 15962TIP3 H1 4460 5.402 1.861 11.609 -0.9073 -0.8036 -1.0462 15962TIP3 H2 4461 5.424 1.807 11.469 0.6309 0.2074 -1.2099 15963TIP3 OH2 4462 2.477 9.146 1.805 0.2264 -0.2337 0.6135 15963TIP3 H1 4463 2.469 9.240 1.786 0.2876 -0.0632 1.4050 15963TIP3 H2 4464 2.447 9.103 1.724 0.3031 0.4628 0.2030 15964TIP3 OH2 4465 0.738 8.628 1.755 0.1247 0.5116 0.3405 15964TIP3 H1 4466 0.752 8.700 1.693 0.2948 -0.3190 -0.6226 15964TIP3 H2 4467 0.643 8.622 1.763 0.1096 0.8589 0.4530 15965TIP3 OH2 4468 3.145 1.631 1.851 -0.5682 -0.0276 -0.3162 15965TIP3 H1 4469 3.151 1.543 1.813 0.4924 0.0817 -0.4091 15965TIP3 H2 4470 3.104 1.684 1.782 1.1024 0.1117 -1.2576 15966TIP3 OH2 4471 8.720 1.727 10.351 -0.1315 -0.0690 -0.2996 15966TIP3 H1 4472 8.663 1.785 10.301 -0.0483 -0.3418 -0.7107 15966TIP3 H2 4473 8.760 1.783 10.417 1.8205 0.8991 -2.1800 15967TIP3 OH2 4474 6.728 7.294 10.097 0.1464 -0.0041 0.0883 15967TIP3 H1 4475 6.716 7.329 10.186 -1.5646 1.4473 -0.6426 15967TIP3 H2 4476 6.726 7.371 10.041 -2.7300 -1.1140 -1.5223 15968TIP3 OH2 4477 5.318 7.834 1.185 0.0275 -0.2181 -0.3835 15968TIP3 H1 4478 5.332 7.740 1.197 0.5525 -0.1217 -0.2078 15968TIP3 H2 4479 5.276 7.863 1.266 2.0207 0.1206 0.5905 15969TIP3 OH2 4480 8.496 4.541 2.020 -0.5063 0.0645 0.2638 15969TIP3 H1 4481 8.589 4.551 1.997 -0.0734 -0.8199 1.5289 15969TIP3 H2 4482 8.465 4.631 2.030 0.3641 0.3636 0.4078 15970TIP3 OH2 4483 8.227 4.999 10.550 0.5104 -0.6441 -0.0902 15970TIP3 H1 4484 8.136 5.015 10.572 0.6205 0.4980 -0.3842 15970TIP3 H2 4485 8.273 5.002 10.634 0.2246 -1.7179 0.1171 15971TIP3 OH2 4486 8.161 0.821 9.686 0.0602 -0.3740 -0.3161 15971TIP3 H1 4487 8.107 0.745 9.664 0.2569 -1.0063 1.2972 15971TIP3 H2 4488 8.106 0.874 9.743 0.5574 -0.2035 0.0116 15972TIP3 OH2 4489 5.422 6.862 1.444 -0.2582 -0.0780 -0.4246 15972TIP3 H1 4490 5.418 6.789 1.382 -1.5572 -0.5777 0.2043 15972TIP3 H2 4491 5.458 6.823 1.524 0.2648 0.2775 -0.4847 15973TIP3 OH2 4492 10.231 10.455 11.177 -0.2849 0.0941 -0.2891 15973TIP3 H1 4493 10.186 10.531 11.215 1.2500 0.4984 0.7903 15973TIP3 H2 4494 10.324 10.472 11.191 0.0964 -2.1887 0.3787 15974TIP3 OH2 4495 4.939 7.512 3.764 0.4485 -0.2853 -0.0775 15974TIP3 H1 4496 4.969 7.561 3.841 0.4826 0.3174 -0.4651 15974TIP3 H2 4497 4.848 7.539 3.752 1.2862 2.0182 -2.0346 15975TIP3 OH2 4498 5.207 10.222 1.286 0.4309 0.1615 -0.1694 15975TIP3 H1 4499 5.170 10.161 1.351 -0.3981 1.0841 0.2678 15975TIP3 H2 4500 5.284 10.258 1.329 0.8174 -0.4362 -0.3554 15976TIP3 OH2 4501 7.327 2.724 13.273 0.0863 0.0408 0.8128 15976TIP3 H1 4502 7.284 2.683 13.348 -2.1948 -0.8653 -0.8624 15976TIP3 H2 4503 7.420 2.705 13.284 -0.4122 -1.7256 2.4096 15977TIP3 OH2 4504 3.044 4.897 2.026 0.0150 -0.4544 0.0826 15977TIP3 H1 4505 3.116 4.835 2.023 0.0021 -0.4419 -1.5419 15977TIP3 H2 4506 2.966 4.843 2.033 0.0004 -0.6761 -1.3611 15978TIP3 OH2 4507 5.606 11.006 0.385 0.0354 0.0012 0.0414 15978TIP3 H1 4508 5.640 11.058 0.457 -0.2670 -0.4430 0.5082 15978TIP3 H2 4509 5.514 10.992 0.406 0.1921 -1.0208 0.1072 15979TIP3 OH2 4510 10.624 8.179 1.911 0.1494 -0.0430 -1.2205 15979TIP3 H1 4511 10.666 8.261 1.936 -3.1492 1.3614 0.3299 15979TIP3 H2 4512 10.656 8.115 1.975 1.4306 0.4231 -1.3726 15980TIP3 OH2 4513 2.960 8.540 3.297 -0.3163 -0.4107 -0.1077 15980TIP3 H1 4514 2.894 8.475 3.272 -0.3887 -0.0958 -0.7559 15980TIP3 H2 4515 3.037 8.489 3.322 -0.9353 -0.8010 1.0647 15981TIP3 OH2 4516 9.662 0.411 9.038 -0.1256 -0.2235 -0.0816 15981TIP3 H1 4517 9.596 0.452 9.094 -0.4449 -0.7091 -0.0966 15981TIP3 H2 4518 9.683 0.328 9.081 -1.7726 -1.5168 -1.6173 15982TIP3 OH2 4519 0.210 10.467 1.389 0.4557 0.3980 -0.4619 15982TIP3 H1 4520 0.225 10.562 1.394 -1.8234 0.7477 0.8687 15982TIP3 H2 4521 0.283 10.429 1.438 0.9138 1.4996 -0.2615 15983TIP3 OH2 4522 8.868 10.944 0.027 -0.0139 -0.6492 0.0169 15983TIP3 H1 4523 8.774 10.964 0.024 -0.2251 -1.4470 0.8280 15983TIP3 H2 4524 8.900 10.992 0.103 0.4390 0.3665 -0.7966 15984TIP3 OH2 4525 9.794 0.208 12.051 -0.0338 -0.1121 -0.0617 15984TIP3 H1 4526 9.837 0.243 11.973 -0.0627 0.9285 0.3772 15984TIP3 H2 4527 9.850 0.236 12.124 -1.8423 1.9788 0.6097 15985TIP3 OH2 4528 6.675 8.913 10.660 0.4209 -0.2692 -0.2565 15985TIP3 H1 4529 6.598 8.861 10.639 -1.0019 1.9673 -0.8020 15985TIP3 H2 4530 6.698 8.956 10.578 1.2890 0.3252 0.2855 15986TIP3 OH2 4531 10.281 6.980 12.147 0.2920 0.0565 0.2789 15986TIP3 H1 4532 10.231 6.968 12.066 -2.1112 0.2604 1.6290 15986TIP3 H2 4533 10.242 7.057 12.188 1.0012 -0.4264 1.9430 15987TIP3 OH2 4534 5.864 0.730 2.947 -0.4754 -0.3612 0.1175 15987TIP3 H1 4535 5.920 0.707 2.873 -3.5038 -0.7178 -2.2781 15987TIP3 H2 4536 5.903 0.684 3.022 1.5268 -1.8169 -1.6870 15988TIP3 OH2 4537 5.786 9.206 13.436 0.1373 0.4256 0.6611 15988TIP3 H1 4538 5.718 9.221 13.502 0.9258 1.2141 1.3210 15988TIP3 H2 4539 5.860 9.260 13.465 1.1605 -0.6398 0.1182 15989TIP3 OH2 4540 1.348 4.218 3.183 -0.3783 0.3980 0.1766 15989TIP3 H1 4541 1.276 4.231 3.245 -1.0330 1.8738 -0.8288 15989TIP3 H2 4542 1.392 4.303 3.179 0.6628 -0.1367 -0.1691 15990TIP3 OH2 4543 11.148 1.078 2.738 0.0161 0.4277 -0.4484 15990TIP3 H1 4544 11.151 0.987 2.707 -0.7881 0.7630 -1.5296 15990TIP3 H2 4545 11.163 1.131 2.661 1.2212 1.2235 0.3079 15991TIP3 OH2 4546 0.649 6.483 12.397 -0.1691 0.1633 -0.3775 15991TIP3 H1 4547 0.595 6.523 12.329 -1.3383 -0.1195 0.3516 15991TIP3 H2 4548 0.670 6.396 12.362 1.6521 1.0421 -1.5877 15992TIP3 OH2 4549 4.742 4.015 3.243 -0.2563 0.1179 -0.4254 15992TIP3 H1 4550 4.828 3.984 3.271 -0.7489 0.9095 2.2620 15992TIP3 H2 4551 4.688 3.936 3.237 0.2760 -0.2322 -0.6206 15993TIP3 OH2 4552 6.716 5.611 1.153 0.2341 0.1546 0.3423 15993TIP3 H1 4553 6.760 5.632 1.071 0.2692 1.6151 0.7077 15993TIP3 H2 4554 6.624 5.627 1.136 0.2440 0.4830 0.5957 15994TIP3 OH2 4555 0.194 1.111 12.405 -0.0243 0.1593 0.1935 15994TIP3 H1 4556 0.195 1.136 12.313 -0.6162 0.8056 0.3524 15994TIP3 H2 4557 0.185 1.015 12.404 -1.7971 0.2995 -0.4262 15995TIP3 OH2 4558 0.116 8.638 13.611 -0.4658 -0.2460 -0.1938 15995TIP3 H1 4559 0.030 8.597 13.605 -1.9617 2.4393 0.9666 15995TIP3 H2 4560 0.099 8.723 13.652 3.0950 -0.6567 2.6534 15996TIP3 OH2 4561 1.761 9.178 10.229 0.3259 -0.6778 0.9443 15996TIP3 H1 4562 1.703 9.102 10.235 -1.4288 0.5065 0.0355 15996TIP3 H2 4563 1.713 9.240 10.173 2.2293 0.6193 0.6695 15997TIP3 OH2 4564 4.434 1.010 4.269 -0.1396 0.0462 -0.4413 15997TIP3 H1 4565 4.428 0.956 4.348 -0.8060 0.8469 0.0732 15997TIP3 H2 4566 4.477 0.954 4.204 -0.1698 -0.8429 0.2933 15998TIP3 OH2 4567 1.352 1.507 11.488 0.8718 0.1515 -0.3494 15998TIP3 H1 4568 1.382 1.532 11.576 2.3353 0.6307 -0.9503 15998TIP3 H2 4569 1.370 1.414 11.482 1.9427 0.3501 -0.5468 15999TIP3 OH2 4570 7.092 1.974 0.496 -0.2617 0.3610 -0.0944 15999TIP3 H1 4571 7.089 2.068 0.514 1.4901 0.4273 0.0579 15999TIP3 H2 4572 7.163 1.964 0.432 0.7328 -1.0079 1.1497 16000TIP3 OH2 4573 1.684 5.270 4.655 -0.1087 0.4495 0.0207 16000TIP3 H1 4574 1.710 5.248 4.744 -0.6481 0.5609 0.2049 16000TIP3 H2 4575 1.589 5.271 4.656 -0.2270 4.0314 0.3811 16001TIP3 OH2 4576 8.415 8.385 9.775 0.0487 -0.0212 0.4681 16001TIP3 H1 4577 8.457 8.468 9.799 -0.0254 0.1342 0.0714 16001TIP3 H2 4578 8.455 8.362 9.690 1.1908 -1.1707 1.2730 16002TIP3 OH2 4579 2.898 11.518 11.574 -0.4746 -0.7138 -0.1786 16002TIP3 H1 4580 2.993 11.522 11.572 -0.2938 -1.5310 2.9242 16002TIP3 H2 4581 2.875 11.456 11.504 1.0332 0.9837 -2.3108 16003TIP3 OH2 4582 4.980 4.740 0.113 -0.2298 -0.0181 -0.5677 16003TIP3 H1 4583 4.987 4.649 0.142 0.4230 0.2372 0.0904 16003TIP3 H2 4584 5.043 4.747 0.041 0.1399 0.0659 -0.2355 16004TIP3 OH2 4585 6.828 11.181 11.512 -0.4291 0.1312 -0.0612 16004TIP3 H1 4586 6.798 11.094 11.485 -0.1218 -0.5117 1.5722 16004TIP3 H2 4587 6.923 11.179 11.499 -0.5981 0.8381 -1.6136 16005TIP3 OH2 4588 3.960 7.118 4.498 -0.3560 -0.1251 -0.0022 16005TIP3 H1 4589 3.970 7.078 4.584 1.2197 1.0934 0.4221 16005TIP3 H2 4590 3.885 7.177 4.507 -0.4973 -0.3622 0.3802 16006TIP3 OH2 4591 1.782 11.584 0.406 -0.2393 -0.0059 -0.3929 16006TIP3 H1 4592 1.783 11.490 0.423 -0.5331 -0.2692 -1.7243 16006TIP3 H2 4593 1.694 11.612 0.430 0.4460 0.3762 2.0126 16007TIP3 OH2 4594 8.823 2.635 10.528 -0.0758 -0.1990 -0.0411 16007TIP3 H1 4595 8.778 2.714 10.558 -1.2784 -1.4978 1.8033 16007TIP3 H2 4596 8.915 2.650 10.551 -0.3278 0.5779 0.5048 16008TIP3 OH2 4597 11.033 10.269 10.796 0.8597 -0.0270 -0.5079 16008TIP3 H1 4598 11.091 10.333 10.756 0.4782 0.7422 0.1440 16008TIP3 H2 4599 11.083 10.234 10.870 -0.1287 1.9953 1.2141 16009TIP3 OH2 4600 3.017 0.008 9.009 -0.1330 0.1697 -0.4842 16009TIP3 H1 4601 3.063 0.062 9.073 -1.4483 -0.8381 1.4059 16009TIP3 H2 4602 2.963 0.069 8.959 0.2096 0.8595 -0.0219 16010TIP3 OH2 4603 10.045 1.004 2.966 -0.2022 0.0548 0.3749 16010TIP3 H1 4604 10.009 0.932 3.017 -1.4900 0.9830 0.8360 16010TIP3 H2 4605 9.977 1.024 2.902 0.3300 0.5618 -0.0442 16011TIP3 OH2 4606 1.255 6.474 3.332 0.4836 0.0356 -0.1038 16011TIP3 H1 4607 1.188 6.406 3.335 -0.5043 0.9997 0.3880 16011TIP3 H2 4608 1.209 6.551 3.298 1.3066 0.7575 0.3815 16012TIP3 OH2 4609 0.871 8.885 9.764 0.2163 -0.1998 0.1331 16012TIP3 H1 4610 0.957 8.904 9.726 0.0174 -0.0386 -0.2471 16012TIP3 H2 4611 0.830 8.825 9.701 0.8597 -1.9904 1.3575 16013TIP3 OH2 4612 5.194 2.958 12.750 -0.1127 -0.2293 -0.0127 16013TIP3 H1 4613 5.253 2.883 12.755 0.7693 0.4928 3.0833 16013TIP3 H2 4614 5.252 3.034 12.754 -1.0915 0.5060 2.3250 16014TIP3 OH2 4615 8.873 2.820 9.749 -0.0414 0.4941 0.0362 16014TIP3 H1 4616 8.846 2.901 9.706 0.9096 0.7693 -0.0565 16014TIP3 H2 4617 8.892 2.760 9.677 -2.0226 -0.2814 0.0945 16015TIP3 OH2 4618 8.136 0.074 1.846 0.1172 -0.1106 -0.0342 16015TIP3 H1 4619 8.123 -0.021 1.848 -0.2741 -0.0470 0.7584 16015TIP3 H2 4620 8.067 0.109 1.904 2.3133 0.4265 2.4242 16016TIP3 OH2 4621 0.164 8.322 13.043 -0.1382 -0.4750 -0.0897 16016TIP3 H1 4622 0.121 8.240 13.066 2.0307 -2.0039 -1.0349 16016TIP3 H2 4623 0.120 8.351 12.963 -0.6578 -0.9716 0.0158 16017TIP3 OH2 4624 1.146 6.235 10.334 -0.6336 0.2391 0.1676 16017TIP3 H1 4625 1.148 6.271 10.423 -0.2048 -0.9296 0.6574 16017TIP3 H2 4626 1.066 6.182 10.332 -0.6167 0.2265 -0.1293 16018TIP3 OH2 4627 3.358 4.095 10.661 0.1594 0.3746 -0.1398 16018TIP3 H1 4628 3.400 4.021 10.706 0.0087 -0.3757 -1.1936 16018TIP3 H2 4629 3.272 4.102 10.703 0.0602 -0.2498 -0.2197 16019TIP3 OH2 4630 10.070 8.726 0.402 0.4931 -0.0103 -0.2117 16019TIP3 H1 4631 10.022 8.808 0.411 -1.4920 -1.2268 1.2541 16019TIP3 H2 4632 10.162 8.752 0.394 0.0241 2.3217 1.0500 16020TIP3 OH2 4633 10.377 11.544 0.078 -0.3084 0.1199 -0.1166 16020TIP3 H1 4634 10.393 11.507 -0.008 1.4598 1.3237 -0.3518 16020TIP3 H2 4635 10.412 11.479 0.139 -0.4194 -0.1695 -0.3593 16021TIP3 OH2 4636 8.623 11.508 12.609 -0.2454 -0.6867 0.1357 16021TIP3 H1 4637 8.553 11.572 12.619 1.7889 2.0860 -1.8561 16021TIP3 H2 4638 8.582 11.434 12.565 -1.6510 1.7749 -3.0948 16022TIP3 OH2 4639 4.015 4.756 0.783 0.0973 0.3566 -0.2328 16022TIP3 H1 4640 4.080 4.763 0.714 1.4180 -0.1104 0.9273 16022TIP3 H2 4641 4.022 4.838 0.832 0.4588 -0.0609 0.4309 16023TIP3 OH2 4642 8.459 6.895 8.825 0.5662 0.4387 -0.5648 16023TIP3 H1 4643 8.454 6.943 8.743 0.3408 2.1021 0.3608 16023TIP3 H2 4644 8.509 6.952 8.883 -2.0211 0.9236 1.4198 16024TIP3 OH2 4645 8.151 5.398 1.094 0.2452 -0.2832 -0.2212 16024TIP3 H1 4646 8.225 5.433 1.143 1.2952 -2.2406 -0.3111 16024TIP3 H2 4647 8.190 5.346 1.024 -1.2357 0.3996 -1.6242 16025TIP3 OH2 4648 3.353 10.218 9.547 -0.0693 -0.4651 0.3574 16025TIP3 H1 4649 3.410 10.210 9.624 1.9439 0.4478 -0.9464 16025TIP3 H2 4650 3.314 10.132 9.537 0.8886 -1.0628 1.4586 16026TIP3 OH2 4651 9.175 9.989 10.945 0.4360 -0.1768 0.0314 16026TIP3 H1 4652 9.104 10.016 11.002 0.0717 -2.0455 0.5105 16026TIP3 H2 4653 9.132 9.946 10.871 0.8831 2.3040 -1.8339 16027TIP3 OH2 4654 6.436 9.892 1.778 -0.2761 -0.1940 -0.3344 16027TIP3 H1 4655 6.442 9.963 1.715 -2.7699 -0.2578 -0.7407 16027TIP3 H2 4656 6.375 9.923 1.845 0.7012 -0.9306 0.9564 16028TIP3 OH2 4657 9.206 10.923 10.935 -0.1763 -0.1554 -0.5335 16028TIP3 H1 4658 9.205 10.945 10.842 1.2164 -0.5352 -0.6654 16028TIP3 H2 4659 9.295 10.891 10.951 0.5812 2.5945 1.5245 16029TIP3 OH2 4660 9.756 5.913 11.700 -0.3627 -0.1064 -0.3747 16029TIP3 H1 4661 9.697 5.930 11.774 -0.0799 0.6796 -0.3182 16029TIP3 H2 4662 9.810 5.992 11.694 0.6884 -0.8175 -0.4320 16030TIP3 OH2 4663 8.961 5.838 8.925 -0.5343 -0.2016 -0.3407 16030TIP3 H1 4664 8.894 5.886 8.877 -0.6695 1.8641 1.7535 16030TIP3 H2 4665 8.973 5.887 9.006 1.6645 -1.9716 0.5231 16031TIP3 OH2 4666 2.695 0.970 4.585 -0.2748 0.0933 0.4086 16031TIP3 H1 4667 2.622 1.017 4.545 -1.0078 -0.6009 0.9050 16031TIP3 H2 4668 2.692 0.995 4.677 0.5491 0.5966 0.3095 16032TIP3 OH2 4669 5.691 7.054 13.058 -0.0275 -0.1130 -0.1460 16032TIP3 H1 4670 5.619 7.002 13.023 -1.3499 0.3633 1.7120 16032TIP3 H2 4671 5.654 7.099 13.134 1.6486 1.8586 -0.3873 16033TIP3 OH2 4672 11.300 0.671 13.424 -0.1645 0.0548 -0.4798 16033TIP3 H1 4673 11.271 0.611 13.355 0.2013 0.0426 -0.6263 16033TIP3 H2 4674 11.230 0.669 13.489 0.9323 -2.5046 0.7799 16034TIP3 OH2 4675 11.329 1.735 13.145 -1.1165 0.0838 -0.2646 16034TIP3 H1 4676 11.254 1.723 13.086 -0.5230 -0.1188 -1.0008 16034TIP3 H2 4677 11.388 1.663 13.124 -0.2431 0.8266 -0.4465 16035TIP3 OH2 4678 2.314 6.836 2.599 0.1265 0.1693 -0.2814 16035TIP3 H1 4679 2.238 6.823 2.656 1.1871 0.8691 1.3853 16035TIP3 H2 4680 2.321 6.754 2.550 -1.0100 -0.3505 0.3698 16036TIP3 OH2 4681 6.623 0.854 9.393 -0.0970 0.6760 -0.0631 16036TIP3 H1 4682 6.703 0.871 9.343 2.4216 -2.2209 2.6265 16036TIP3 H2 4683 6.628 0.914 9.467 -1.1682 1.3659 -0.5159 16037TIP3 OH2 4684 6.644 8.608 4.287 0.0640 -0.4405 0.2218 16037TIP3 H1 4685 6.572 8.555 4.252 -0.7752 0.1804 0.9647 16037TIP3 H2 4686 6.688 8.643 4.209 0.6305 -2.1684 -0.2947 16038TIP3 OH2 4687 3.509 9.820 2.955 0.2974 0.2974 0.0882 16038TIP3 H1 4688 3.571 9.810 3.027 -1.9814 1.3776 2.3955 16038TIP3 H2 4689 3.511 9.913 2.933 -0.4325 0.3428 0.1649 16039TIP3 OH2 4690 -0.021 0.344 3.060 0.1005 -0.1100 0.1473 16039TIP3 H1 4691 -0.008 0.280 2.990 -0.1602 -2.4433 2.0900 16039TIP3 H2 4692 0.060 0.395 3.061 0.9018 -1.3156 -0.6139 16040TIP3 OH2 4693 4.560 3.322 0.256 0.1271 -0.1473 -0.1532 16040TIP3 H1 4694 4.615 3.244 0.262 0.0824 -0.0812 2.1326 16040TIP3 H2 4695 4.479 3.297 0.301 -0.3196 0.8745 -0.3697 16041TIP3 OH2 4696 0.087 9.417 9.005 0.1203 0.4110 -0.0595 16041TIP3 H1 4697 0.100 9.472 8.928 -0.2076 0.8629 0.2013 16041TIP3 H2 4698 0.029 9.348 8.975 0.5994 0.1583 -0.4108 16042TIP3 OH2 4699 2.299 7.055 3.134 -0.2526 -0.2003 -0.1837 16042TIP3 H1 4700 2.332 7.137 3.097 -0.6895 -0.3436 -0.9151 16042TIP3 H2 4701 2.367 7.027 3.195 1.2633 -0.7477 -2.0166 16043TIP3 OH2 4702 11.227 8.076 10.351 0.3071 -0.2685 0.1694 16043TIP3 H1 4703 11.159 8.063 10.416 0.3926 -2.6334 -0.0941 16043TIP3 H2 4704 11.183 8.114 10.276 -0.0504 1.2253 1.1042 16044TIP3 OH2 4705 5.499 10.462 11.958 0.4284 -0.3213 -0.0154 16044TIP3 H1 4706 5.443 10.486 11.885 0.8812 1.4842 0.1826 16044TIP3 H2 4707 5.554 10.391 11.924 0.0803 -0.0552 -1.1661 16045TIP3 OH2 4708 3.076 4.679 12.102 -0.0482 -0.3349 0.0514 16045TIP3 H1 4709 3.122 4.645 12.026 1.3435 -0.2296 0.8225 16045TIP3 H2 4710 3.038 4.762 12.072 -0.2614 -0.7112 -0.7545 16046TIP3 OH2 4711 4.884 1.593 1.380 0.2087 -0.2143 -0.2489 16046TIP3 H1 4712 4.977 1.614 1.373 0.1650 0.2596 0.5099 16046TIP3 H2 4713 4.881 1.520 1.441 0.1205 -0.5512 -0.6549 16047TIP3 OH2 4714 11.190 10.130 9.867 -0.6735 0.5119 0.7702 16047TIP3 H1 4715 11.218 10.203 9.923 -0.4727 0.9814 0.0849 16047TIP3 H2 4716 11.163 10.173 9.785 0.1097 -0.2331 0.1001 16048TIP3 OH2 4717 2.749 0.173 1.174 -0.1320 -0.1575 0.3428 16048TIP3 H1 4718 2.696 0.125 1.110 0.7757 -0.9932 0.1892 16048TIP3 H2 4719 2.839 0.161 1.143 0.4816 -1.7733 2.5119 16049TIP3 OH2 4720 9.746 7.074 9.677 0.2008 -0.2471 0.2076 16049TIP3 H1 4721 9.828 7.118 9.652 0.6057 -0.9944 0.1705 16049TIP3 H2 4722 9.699 7.138 9.730 -0.9292 1.6199 -2.8194 16050TIP3 OH2 4723 8.191 4.407 0.103 0.4823 -0.0467 -0.6158 16050TIP3 H1 4724 8.099 4.427 0.091 0.9150 1.6535 -1.4398 16050TIP3 H2 4725 8.198 4.379 0.194 -0.8526 -0.3627 -0.5903 16051TIP3 OH2 4726 6.409 6.433 9.772 0.1346 -0.0586 0.2088 16051TIP3 H1 4727 6.373 6.389 9.848 3.3431 -2.4914 0.5443 16051TIP3 H2 4728 6.472 6.496 9.808 -0.7002 1.1736 -0.4182 16052TIP3 OH2 4729 6.318 11.029 8.459 0.1880 -0.0264 -0.1878 16052TIP3 H1 4730 6.341 10.955 8.514 0.9829 1.0940 1.0303 16052TIP3 H2 4731 6.275 11.091 8.518 2.1201 1.7104 -0.5113 16053TIP3 OH2 4732 1.455 8.147 12.526 -0.1444 -0.3912 -0.9049 16053TIP3 H1 4733 1.421 8.178 12.442 0.9658 0.4991 -1.0504 16053TIP3 H2 4734 1.377 8.125 12.577 -0.8303 -1.0476 -2.1936 16054TIP3 OH2 4735 4.742 6.914 8.798 -0.1336 0.3530 0.0767 16054TIP3 H1 4736 4.816 6.970 8.823 1.0036 -0.9596 -0.2802 16054TIP3 H2 4737 4.781 6.828 8.783 -1.3566 0.1895 -2.5485 16055TIP3 OH2 4738 10.233 11.256 9.881 -1.0126 -0.9477 0.2101 16055TIP3 H1 4739 10.279 11.185 9.836 -2.4658 -1.3151 -0.7613 16055TIP3 H2 4740 10.301 11.321 9.897 0.2973 -2.3875 0.8204 16056TIP3 OH2 4741 7.338 4.349 9.639 -0.0375 -1.1502 0.5593 16056TIP3 H1 4742 7.368 4.437 9.660 -1.0108 -1.2849 2.8368 16056TIP3 H2 4743 7.380 4.293 9.704 -0.9228 -2.0708 0.3684 16057TIP3 OH2 4744 1.436 6.173 10.560 0.4710 -0.4086 0.7206 16057TIP3 H1 4745 1.506 6.133 10.612 0.2161 -1.1796 0.4877 16057TIP3 H2 4746 1.476 6.251 10.522 1.2647 -0.9163 0.4682 16058TIP3 OH2 4747 11.262 11.393 0.759 -0.4859 -0.1624 -0.5495 16058TIP3 H1 4748 11.334 11.343 0.797 0.3003 1.2286 -0.1062 16058TIP3 H2 4749 11.285 11.403 0.667 -1.5932 -2.1719 -1.0935 16059TIP3 OH2 4750 10.422 9.080 3.765 0.2218 0.0023 0.7501 16059TIP3 H1 4751 10.344 9.024 3.758 0.6533 -0.6916 1.3611 16059TIP3 H2 4752 10.415 9.139 3.690 -0.7763 -0.1959 0.6658 16060TIP3 OH2 4753 7.525 2.221 10.343 0.3382 -0.1295 0.3530 16060TIP3 H1 4754 7.613 2.234 10.377 0.6044 -0.6274 -0.1198 16060TIP3 H2 4755 7.510 2.297 10.288 0.9081 -0.5544 -0.4209 16061TIP3 OH2 4756 5.725 3.210 1.600 -0.3214 -0.2416 0.0158 16061TIP3 H1 4757 5.697 3.194 1.509 -1.2585 -0.6372 0.3569 16061TIP3 H2 4758 5.708 3.303 1.614 0.4637 -0.0257 -0.4209 16062TIP3 OH2 4759 8.047 2.699 10.987 -0.1285 0.1613 0.3083 16062TIP3 H1 4760 8.132 2.742 10.996 0.7431 -1.4828 0.3934 16062TIP3 H2 4761 8.012 2.696 11.076 0.2313 -0.1102 0.4451 16063TIP3 OH2 4762 1.679 11.277 10.792 -0.3361 1.1664 -0.1759 16063TIP3 H1 4763 1.610 11.248 10.852 -0.3784 -0.0521 -0.7914 16063TIP3 H2 4764 1.632 11.322 10.722 -0.2127 3.6171 1.2028 16064TIP3 OH2 4765 5.553 10.994 7.986 0.5683 0.1490 0.2749 16064TIP3 H1 4766 5.506 11.045 8.052 -0.6745 0.3876 -0.7494 16064TIP3 H2 4767 5.524 11.030 7.903 1.7324 -0.4702 -0.4216 16065TIP3 OH2 4768 2.801 5.235 10.287 -0.2552 0.1178 -0.2143 16065TIP3 H1 4769 2.829 5.315 10.242 -1.2290 0.1929 -0.6933 16065TIP3 H2 4770 2.834 5.246 10.377 -0.5027 1.1207 -0.2392 16066TIP3 OH2 4771 3.969 3.254 2.802 -0.0279 0.4130 -0.3859 16066TIP3 H1 4772 3.920 3.326 2.842 1.3778 0.7575 0.8100 16066TIP3 H2 4773 3.941 3.176 2.850 1.2389 0.7470 0.9894 16067TIP3 OH2 4774 10.290 6.906 8.263 0.0493 -0.1326 0.0636 16067TIP3 H1 4775 10.273 6.822 8.305 0.4045 0.3977 1.3372 16067TIP3 H2 4776 10.385 6.908 8.249 0.3169 0.7082 1.6344 16068TIP3 OH2 4777 6.823 8.996 11.647 -0.4744 -0.7054 0.1984 16068TIP3 H1 4778 6.878 8.926 11.682 -1.1658 -1.6594 -0.5483 16068TIP3 H2 4779 6.885 9.061 11.615 0.2966 -2.0161 -1.1690 16069TIP3 OH2 4780 1.446 0.562 10.594 0.0781 0.0371 -0.0314 16069TIP3 H1 4781 1.447 0.473 10.559 2.1926 -0.6239 1.5547 16069TIP3 H2 4782 1.433 0.618 10.517 -2.4068 -1.6306 -0.9236 16070TIP3 OH2 4783 6.214 11.483 11.546 0.5567 -0.4386 0.5292 16070TIP3 H1 4784 6.238 11.494 11.454 0.5973 1.3207 0.7142 16070TIP3 H2 4785 6.297 11.463 11.589 0.5064 -1.4714 0.1779 16071TIP3 OH2 4786 5.793 7.781 1.500 -0.2703 -0.0880 0.0503 16071TIP3 H1 4787 5.813 7.717 1.568 1.4928 0.6113 0.2512 16071TIP3 H2 4788 5.715 7.826 1.532 -0.3036 -0.7310 0.9174 16072TIP3 OH2 4789 0.953 8.822 3.333 0.2953 -0.3969 -0.0370 16072TIP3 H1 4790 1.002 8.900 3.356 1.2400 -0.8929 -0.3138 16072TIP3 H2 4791 0.870 8.855 3.299 -0.2658 0.4170 1.9384 16073TIP3 OH2 4792 6.523 8.643 10.055 -0.4126 0.3075 -0.3997 16073TIP3 H1 4793 6.600 8.610 10.102 -1.1064 -1.8103 -0.6405 16073TIP3 H2 4794 6.463 8.670 10.124 -0.7186 -1.1241 -0.0690 16074TIP3 OH2 4795 6.378 11.082 13.348 1.0918 -0.0391 -0.4800 16074TIP3 H1 4796 6.386 11.167 13.393 -1.9969 0.4488 -0.6257 16074TIP3 H2 4797 6.334 11.025 13.412 1.2279 -0.8775 -1.1173 16075TIP3 OH2 4798 10.142 10.454 2.948 0.0222 -0.8499 0.4223 16075TIP3 H1 4799 10.146 10.399 2.869 0.9936 0.1209 -0.2228 16075TIP3 H2 4800 10.159 10.542 2.917 -1.6362 -0.1208 1.4339 16076TIP3 OH2 4801 6.834 9.455 3.625 0.1006 0.1555 -0.2611 16076TIP3 H1 4802 6.824 9.364 3.596 -1.1478 -0.6024 2.2677 16076TIP3 H2 4803 6.928 9.471 3.617 0.4828 -1.6559 -0.0054 16077TIP3 OH2 4804 10.742 8.098 8.955 0.0907 0.0935 0.0780 16077TIP3 H1 4805 10.716 8.031 9.018 -0.7234 0.6139 0.3006 16077TIP3 H2 4806 10.712 8.064 8.870 0.6101 -0.3019 0.0464 16078TIP3 OH2 4807 11.038 8.043 10.609 -0.6973 0.1040 0.1270 16078TIP3 H1 4808 10.957 8.009 10.572 -2.9054 -0.1031 4.4833 16078TIP3 H2 4809 11.101 7.971 10.598 -1.9902 -0.9524 -0.6810 16079TIP3 OH2 4810 2.404 7.289 2.303 0.6896 -0.1594 -0.1018 16079TIP3 H1 4811 2.328 7.347 2.302 1.2048 0.5596 0.8204 16079TIP3 H2 4812 2.374 7.211 2.348 0.4324 0.0402 0.0748 16080TIP3 OH2 4813 5.442 1.088 11.269 -0.0755 0.5801 -0.4737 16080TIP3 H1 4814 5.443 1.182 11.286 0.9820 0.4779 0.1583 16080TIP3 H2 4815 5.530 1.069 11.236 0.3831 -0.4739 1.2181 16081TIP3 OH2 4816 7.997 6.165 12.409 -0.0311 -0.6915 0.2811 16081TIP3 H1 4817 7.924 6.143 12.467 0.5180 2.4589 2.4233 16081TIP3 H2 4818 8.061 6.096 12.423 -1.5642 -2.1765 0.2481 16082TIP3 OH2 4819 8.448 4.851 0.474 -0.3133 0.6587 0.3171 16082TIP3 H1 4820 8.385 4.784 0.501 0.1192 0.6873 1.4524 16082TIP3 H2 4821 8.532 4.804 0.471 -0.2054 0.8776 -0.0792 16083TIP3 OH2 4822 0.424 3.636 10.861 -1.1778 -0.1747 -0.5015 16083TIP3 H1 4823 0.441 3.707 10.800 -0.4749 1.2281 1.2339 16083TIP3 H2 4824 0.510 3.600 10.881 -1.2534 0.1288 0.4641 16084TIP3 OH2 4825 2.210 4.711 0.356 -0.0954 -0.5131 0.5842 16084TIP3 H1 4826 2.165 4.788 0.391 1.4459 -0.2705 2.1836 16084TIP3 H2 4827 2.216 4.651 0.430 0.3977 -1.3810 -0.1400 16085TIP3 OH2 4828 7.507 7.707 9.784 0.4626 0.1633 0.7069 16085TIP3 H1 4829 7.438 7.688 9.721 0.6661 -2.6450 1.2232 16085TIP3 H2 4830 7.559 7.776 9.743 -3.1662 3.3137 0.7549 16086TIP3 OH2 4831 8.564 9.636 10.520 -0.5179 -0.3883 0.2440 16086TIP3 H1 4832 8.582 9.697 10.592 -0.1364 -0.8695 0.5635 16086TIP3 H2 4833 8.478 9.600 10.540 -0.4546 -0.4485 0.4184 16087TIP3 OH2 4834 11.582 9.856 10.649 -0.1972 0.2946 0.6453 16087TIP3 H1 4835 11.546 9.767 10.655 -0.1726 0.2299 -0.0444 16087TIP3 H2 4836 11.525 9.901 10.587 0.8425 0.2089 -0.4154 16088TIP3 OH2 4837 5.986 3.318 13.001 0.5419 0.3150 -0.9923 16088TIP3 H1 4838 6.009 3.295 12.911 0.2562 -2.0269 -0.5190 16088TIP3 H2 4839 5.904 3.367 12.993 -0.0535 -0.7917 -1.9623 16089TIP3 OH2 4840 3.413 0.097 13.076 -0.1771 0.0416 0.3613 16089TIP3 H1 4841 3.323 0.129 13.081 0.5161 2.0387 1.6203 16089TIP3 H2 4842 3.423 0.066 12.986 -1.5615 1.6240 -0.3939 16090TIP3 OH2 4843 1.994 7.839 8.988 -0.4981 -0.2502 0.7495 16090TIP3 H1 4844 2.018 7.872 8.901 -0.6556 -0.2342 0.7119 16090TIP3 H2 4845 1.926 7.773 8.971 0.8092 -1.6326 0.7132 16091TIP3 OH2 4846 2.719 4.368 13.259 -0.5107 -0.0295 -0.4707 16091TIP3 H1 4847 2.804 4.347 13.221 -0.9078 -1.2653 -0.6990 16091TIP3 H2 4848 2.656 4.356 13.188 -0.9982 -0.1812 -0.0246 16092TIP3 OH2 4849 9.048 0.671 10.059 -0.3211 0.2202 0.2001 16092TIP3 H1 4850 9.111 0.683 9.988 -0.0190 -1.0227 0.2224 16092TIP3 H2 4851 9.097 0.693 10.138 0.4295 -1.6457 0.3059 16093TIP3 OH2 4852 10.478 9.489 11.208 -0.1164 0.1671 0.4132 16093TIP3 H1 4853 10.530 9.567 11.188 -0.0281 0.6229 2.2369 16093TIP3 H2 4854 10.446 9.503 11.297 0.2667 -2.0613 0.9776 16094TIP3 OH2 4855 7.732 2.123 13.526 -0.4274 0.3187 -0.3861 16094TIP3 H1 4856 7.774 2.132 13.440 0.8863 1.0752 0.2920 16094TIP3 H2 4857 7.673 2.198 13.532 -0.2079 0.5017 -0.4807 16095TIP3 OH2 4858 9.321 2.073 4.649 0.2920 -0.2395 0.0884 16095TIP3 H1 4859 9.337 2.151 4.702 -1.5856 -0.0311 0.4101 16095TIP3 H2 4860 9.360 2.093 4.564 0.2147 0.8771 0.3079 16096TIP3 OH2 4861 5.331 2.859 12.111 -0.4615 -0.0734 -0.3752 16096TIP3 H1 4862 5.259 2.874 12.050 -0.7475 0.0016 -0.0293 16096TIP3 H2 4863 5.314 2.920 12.183 0.3983 0.5127 -0.6612 16097TIP3 OH2 4864 1.421 1.275 8.893 0.1376 -0.1033 0.0369 16097TIP3 H1 4865 1.341 1.277 8.840 -0.6300 -2.0685 1.0265 16097TIP3 H2 4866 1.465 1.357 8.871 -1.2897 0.2549 -1.8298 16098TIP3 OH2 4867 8.002 5.308 13.518 0.2660 0.6603 -0.4982 16098TIP3 H1 4868 8.076 5.278 13.466 0.1514 -0.5583 0.0248 16098TIP3 H2 4869 7.935 5.331 13.453 0.7057 0.7354 -0.9336 16099TIP3 OH2 4870 2.381 8.871 3.522 -0.4946 0.0204 -0.1226 16099TIP3 H1 4871 2.450 8.880 3.457 0.2755 -1.4930 0.4255 16099TIP3 H2 4872 2.410 8.925 3.596 -1.0929 1.2858 -0.7891 16100TIP3 OH2 4873 6.732 3.129 10.289 0.4286 0.7032 0.4402 16100TIP3 H1 4874 6.800 3.177 10.241 -0.1407 -0.4206 -1.6053 16100TIP3 H2 4875 6.759 3.037 10.284 -0.6228 0.3709 0.6316 16101TIP3 OH2 4876 8.378 11.509 11.251 -0.5695 0.1044 -0.4385 16101TIP3 H1 4877 8.326 11.581 11.216 0.6797 1.1484 -0.2396 16101TIP3 H2 4878 8.469 11.537 11.240 -0.0206 -1.6305 -0.7220 16102TIP3 OH2 4879 3.534 7.852 2.009 -0.0055 -0.6875 -0.2919 16102TIP3 H1 4880 3.525 7.758 1.998 0.4940 -0.8857 0.8183 16102TIP3 H2 4881 3.536 7.887 1.920 -0.6300 -1.6758 -0.7090 16103TIP3 OH2 4882 4.843 1.567 0.397 -0.2222 -0.1407 -0.0009 16103TIP3 H1 4883 4.792 1.486 0.404 0.0512 -0.2519 0.8022 16103TIP3 H2 4884 4.931 1.538 0.374 -0.2579 -0.0286 -0.2806 16104TIP3 OH2 4885 8.960 11.092 10.022 0.4571 -0.1071 0.4944 16104TIP3 H1 4886 8.942 11.176 10.065 0.9205 -0.2387 0.9601 16104TIP3 H2 4887 9.020 11.047 10.082 -0.4153 -1.1025 0.6493 16105TIP3 OH2 4888 2.163 0.179 11.909 -0.0459 -0.8051 0.7668 16105TIP3 H1 4889 2.255 0.203 11.897 -0.2111 0.6725 2.0880 16105TIP3 H2 4890 2.141 0.213 11.996 -1.6700 -1.7047 0.7463 16106TIP3 OH2 4891 0.823 2.438 0.190 -0.5189 0.0479 -0.1871 16106TIP3 H1 4892 0.896 2.468 0.245 -0.7579 -0.9424 0.6996 16106TIP3 H2 4893 0.864 2.417 0.106 0.9271 -3.7245 1.2553 16107TIP3 OH2 4894 9.475 10.598 9.425 -0.2939 0.7286 -0.0395 16107TIP3 H1 4895 9.544 10.663 9.412 -1.1372 1.8312 0.7977 16107TIP3 H2 4896 9.503 10.548 9.502 -0.1353 0.7911 -0.0575 16108TIP3 OH2 4897 5.743 10.889 9.527 0.5099 -0.1862 0.1296 16108TIP3 H1 4898 5.666 10.944 9.514 0.4843 -0.1970 0.2402 16108TIP3 H2 4899 5.812 10.951 9.552 0.4610 -0.2130 0.3345 16109TIP3 OH2 4900 0.396 0.197 12.388 0.0281 0.0497 -0.0274 16109TIP3 H1 4901 0.486 0.192 12.420 0.1254 -1.5827 -0.4784 16109TIP3 H2 4902 0.351 0.253 12.452 1.7179 2.3977 -0.7651 16110TIP3 OH2 4903 2.943 9.321 12.683 0.2124 -0.2484 0.0490 16110TIP3 H1 4904 2.859 9.358 12.710 0.1152 -0.9398 0.7318 16110TIP3 H2 4905 2.967 9.261 12.754 0.0158 -2.0487 -1.3274 16111TIP3 OH2 4906 7.756 10.094 3.637 -0.2434 0.1329 0.1891 16111TIP3 H1 4907 7.734 10.135 3.721 1.0518 1.3636 -0.0497 16111TIP3 H2 4908 7.839 10.133 3.612 0.2943 -1.5619 -0.8052 16112TIP3 OH2 4909 8.195 9.519 9.447 -0.6471 -0.3038 0.3282 16112TIP3 H1 4910 8.233 9.572 9.517 1.0968 -1.0204 -0.0268 16112TIP3 H2 4911 8.264 9.457 9.423 -0.1571 1.4760 -3.6976 16113TIP3 OH2 4912 0.578 4.121 9.039 0.3496 0.0705 0.6755 16113TIP3 H1 4913 0.485 4.104 9.023 0.6074 0.0356 -0.9661 16113TIP3 H2 4914 0.620 4.036 9.030 0.3826 -0.2643 3.2092 16114TIP3 OH2 4915 2.402 4.107 12.668 -0.2446 -0.4093 0.6012 16114TIP3 H1 4916 2.381 4.045 12.738 0.1598 -1.1720 0.0660 16114TIP3 H2 4917 2.321 4.156 12.654 -0.3148 -0.2123 1.6270 16115TIP3 OH2 4918 11.042 0.626 13.292 0.6814 0.2559 0.1717 16115TIP3 H1 4919 11.051 0.532 13.278 -1.0357 -0.1100 1.2841 16115TIP3 H2 4920 11.102 0.665 13.228 -0.1219 -1.5304 -1.8168 16116TIP3 OH2 4921 9.090 5.068 9.565 -0.0593 0.2616 -0.1368 16116TIP3 H1 4922 9.033 5.079 9.488 0.2430 0.3100 -0.3556 16116TIP3 H2 4923 9.057 5.131 9.628 -0.7159 -0.2246 0.0123 16117TIP3 OH2 4924 4.261 2.512 8.959 -0.6101 -0.3873 -0.2048 16117TIP3 H1 4925 4.236 2.453 8.888 0.3240 0.8409 -1.6241 16117TIP3 H2 4926 4.331 2.566 8.922 -2.1723 2.3888 0.6061 16118TIP3 OH2 4927 10.105 6.970 8.898 0.0004 -0.6773 -0.1247 16118TIP3 H1 4928 10.107 6.968 8.802 -1.9748 -1.2150 -0.1974 16118TIP3 H2 4929 10.123 6.880 8.924 0.9190 -0.4528 0.0354 16119TIP3 OH2 4930 8.045 10.330 1.472 0.1038 0.3082 0.2637 16119TIP3 H1 4931 8.096 10.364 1.546 -2.5814 -0.9353 2.8877 16119TIP3 H2 4932 8.077 10.241 1.459 -0.5646 -0.0804 1.1606 16120TIP3 OH2 4933 0.527 10.793 1.033 0.7332 0.4888 0.3007 16120TIP3 H1 4934 0.486 10.863 1.085 -0.4855 -2.0906 3.1471 16120TIP3 H2 4935 0.465 10.779 0.961 -0.5480 0.4088 1.3715 16121TIP3 OH2 4936 6.971 9.353 8.268 -0.5525 0.2086 0.0587 16121TIP3 H1 4937 6.971 9.410 8.345 -0.0418 0.0696 0.1673 16121TIP3 H2 4938 6.890 9.375 8.221 0.8937 2.9838 -1.3724 16122TIP3 OH2 4939 2.974 8.312 10.486 0.0040 0.1482 0.0030 16122TIP3 H1 4940 2.904 8.355 10.437 -2.3185 -1.2503 1.8591 16122TIP3 H2 4941 3.005 8.242 10.429 -1.1145 -0.0877 -0.3319 16123TIP3 OH2 4942 0.938 11.290 8.795 0.2104 0.4771 0.2077 16123TIP3 H1 4943 0.936 11.338 8.712 -0.3915 1.2406 0.6524 16123TIP3 H2 4944 0.848 11.294 8.828 0.2135 -0.7083 0.4052 16124TIP3 OH2 4945 7.325 5.434 9.262 -0.8591 0.0304 0.0733 16124TIP3 H1 4946 7.271 5.473 9.193 0.1659 -0.2590 -0.9182 16124TIP3 H2 4947 7.407 5.412 9.219 -0.9030 -2.0026 0.8979 16125TIP3 OH2 4948 1.955 2.257 1.816 0.7892 -0.5431 -0.0941 16125TIP3 H1 4949 1.961 2.352 1.825 -0.0472 -0.6263 1.6179 16125TIP3 H2 4950 1.861 2.240 1.806 0.9436 -1.1949 -0.4798 16126TIP3 OH2 4951 8.619 11.045 5.172 -0.2844 0.1159 0.6272 16126TIP3 H1 4952 8.537 10.999 5.192 0.8160 -2.2327 0.0109 16126TIP3 H2 4953 8.667 10.985 5.115 1.3798 1.9546 -0.0001 16127TIP3 OH2 4954 7.321 8.166 1.649 0.4799 -0.2219 0.9361 16127TIP3 H1 4955 7.308 8.134 1.560 2.3509 -2.7874 1.4623 16127TIP3 H2 4956 7.376 8.244 1.639 0.0790 -0.0569 -0.1477 16128TIP3 OH2 4957 2.526 0.159 2.575 -0.5051 -0.3170 -0.6420 16128TIP3 H1 4958 2.485 0.078 2.604 -1.8624 0.7408 0.5229 16128TIP3 H2 4959 2.612 0.133 2.543 0.7457 -1.7648 3.3320 16129TIP3 OH2 4960 8.257 2.379 10.302 0.0023 0.7870 0.4961 16129TIP3 H1 4961 8.204 2.370 10.381 0.7782 1.0434 1.0583 16129TIP3 H2 4962 8.289 2.469 10.304 -1.2032 1.2988 -0.9242 16130TIP3 OH2 4963 4.505 10.262 4.543 0.0408 0.3664 0.6621 16130TIP3 H1 4964 4.532 10.280 4.633 0.6253 0.9820 0.3652 16130TIP3 H2 4965 4.563 10.192 4.514 0.9908 1.3268 0.2028 16131TIP3 OH2 4966 6.836 10.042 10.037 0.0884 -0.6090 -0.2699 16131TIP3 H1 4967 6.768 9.992 9.991 -0.5737 0.1850 -0.1903 16131TIP3 H2 4968 6.792 10.123 10.063 0.8371 -0.4468 0.5429 16132TIP3 OH2 4969 2.121 6.548 12.589 -0.4081 -0.0171 0.0702 16132TIP3 H1 4970 2.185 6.486 12.625 -1.3398 0.1654 2.1980 16132TIP3 H2 4971 2.047 6.493 12.564 -0.9747 0.1308 1.3506 16133TIP3 OH2 4972 8.214 9.830 10.376 0.0962 0.0310 0.7950 16133TIP3 H1 4973 8.213 9.750 10.324 0.0227 1.3230 -1.3273 16133TIP3 H2 4974 8.161 9.891 10.325 -0.4243 1.2327 2.7021 16134TIP3 OH2 4975 7.352 10.397 9.768 -0.4453 0.2751 0.1253 16134TIP3 H1 4976 7.320 10.487 9.780 1.0796 0.8270 0.3647 16134TIP3 H2 4977 7.321 10.372 9.681 0.3793 1.6336 -0.6104 16135TIP3 OH2 4978 6.622 9.363 12.274 -0.3009 -0.6486 -0.2382 16135TIP3 H1 4979 6.645 9.276 12.305 0.5911 -0.4485 -0.3232 16135TIP3 H2 4980 6.689 9.421 12.312 -0.5126 -0.0899 -0.6989 16136TIP3 OH2 4981 8.283 9.599 10.236 -0.1378 -0.4560 0.1980 16136TIP3 H1 4982 8.213 9.534 10.239 1.3411 -2.2495 -1.3252 16136TIP3 H2 4983 8.356 9.554 10.194 2.1492 1.1485 2.1474 16137TIP3 OH2 4984 11.498 1.742 0.350 -0.0728 0.0583 -0.2728 16137TIP3 H1 4985 11.403 1.729 0.362 -0.1497 0.6306 -0.2427 16137TIP3 H2 4986 11.531 1.760 0.438 0.3789 -1.9789 0.0319 16138TIP3 OH2 4987 1.936 2.371 13.058 0.0075 1.0697 0.2700 16138TIP3 H1 4988 1.978 2.287 13.077 -0.1724 1.2909 1.7237 16138TIP3 H2 4989 1.854 2.347 13.014 -0.8606 0.3515 2.1618 16139TIP3 OH2 4990 6.965 7.798 12.121 0.7664 0.5455 0.1750 16139TIP3 H1 4991 6.923 7.820 12.038 0.6759 -1.0145 -0.2112 16139TIP3 H2 4992 7.038 7.742 12.097 -1.1327 -2.6461 1.2905 16140TIP3 OH2 4993 10.118 11.391 10.898 0.0860 -0.0318 0.2434 16140TIP3 H1 4994 10.194 11.333 10.906 0.7942 0.4347 -2.2057 16140TIP3 H2 4995 10.084 11.373 10.810 -2.1175 0.4262 0.9332 16141TIP3 OH2 4996 7.335 9.375 11.147 -0.3158 -0.1570 -0.0043 16141TIP3 H1 4997 7.357 9.464 11.173 -1.3908 -0.1635 1.0446 16141TIP3 H2 4998 7.381 9.361 11.064 2.0836 0.3829 1.1749 16142TIP3 OH2 4999 4.462 5.681 10.529 -0.5684 0.3175 0.3186 16142TIP3 H1 5000 4.544 5.723 10.555 0.2263 -0.8332 -0.2424 16142TIP3 H2 5001 4.466 5.594 10.569 -1.3789 0.1378 0.0278 16143TIP3 OH2 5002 1.750 8.355 11.566 -0.3085 -0.1549 -0.4410 16143TIP3 H1 5003 1.686 8.420 11.595 1.0698 1.2892 -0.5261 16143TIP3 H2 5004 1.701 8.298 11.508 -1.5957 0.7240 -0.2627 16144TIP3 OH2 5005 0.750 11.449 10.879 0.7636 -0.6502 0.1460 16144TIP3 H1 5006 0.742 11.535 10.837 0.7122 -0.3508 0.7594 16144TIP3 H2 5007 0.756 11.387 10.806 -2.0867 -0.4249 -0.4207 16145TIP3 OH2 5008 0.583 6.229 1.208 -0.1455 -0.1209 0.8906 16145TIP3 H1 5009 0.574 6.152 1.151 -0.2908 -0.5893 1.5326 16145TIP3 H2 5010 0.575 6.194 1.297 0.6277 0.5168 1.2245 16146TIP3 OH2 5011 10.722 9.932 11.916 -0.2831 -0.2225 0.0879 16146TIP3 H1 5012 10.737 9.875 11.841 -0.9824 -1.3476 0.7733 16146TIP3 H2 5013 10.628 9.927 11.931 -0.1479 -0.0417 1.0618 16147TIP3 OH2 5014 6.964 4.889 2.956 -0.2317 -0.1703 -0.3173 16147TIP3 H1 5015 6.979 4.795 2.950 -0.3190 -0.1256 -1.5819 16147TIP3 H2 5016 7.050 4.928 2.939 -0.2041 -0.0159 0.1577 16148TIP3 OH2 5017 0.804 3.524 12.323 -0.2705 0.0219 0.0486 16148TIP3 H1 5018 0.863 3.587 12.365 -0.3240 1.3550 -1.7955 16148TIP3 H2 5019 0.754 3.487 12.396 1.3733 0.3881 1.4290 16149TIP3 OH2 5020 7.788 8.619 9.780 0.5733 0.2327 -0.1131 16149TIP3 H1 5021 7.859 8.602 9.842 0.6291 2.0962 0.4151 16149TIP3 H2 5022 7.791 8.714 9.766 -0.7817 0.1291 -1.3544 16150TIP3 OH2 5023 6.744 11.093 0.096 -0.0964 -0.0461 0.1404 16150TIP3 H1 5024 6.706 11.007 0.112 0.2774 -0.1875 0.2994 16150TIP3 H2 5025 6.722 11.113 0.006 -1.1626 0.2009 0.4433 16151TIP3 OH2 5026 6.523 1.331 11.583 -0.1857 0.1683 0.6493 16151TIP3 H1 5027 6.471 1.268 11.532 3.1192 -0.4642 -2.3290 16151TIP3 H2 5028 6.517 1.299 11.673 -2.5997 -1.4650 0.0257 16152TIP3 OH2 5029 10.609 6.453 10.130 -0.0423 -0.1679 0.2383 16152TIP3 H1 5030 10.552 6.438 10.055 0.1305 -0.4250 0.1538 16152TIP3 H2 5031 10.599 6.546 10.151 1.6819 0.4875 -1.5616 16153TIP3 OH2 5032 6.389 7.225 10.396 -0.1445 0.4652 0.7430 16153TIP3 H1 5033 6.396 7.153 10.457 0.9829 -1.2121 -1.2446 16153TIP3 H2 5034 6.449 7.292 10.430 -0.3692 0.0488 2.0146 16154TIP3 OH2 5035 0.855 2.612 13.179 -0.0796 0.0131 0.2058 16154TIP3 H1 5036 0.792 2.540 13.171 -0.1913 0.1212 0.0937 16154TIP3 H2 5037 0.939 2.573 13.158 -0.2902 0.1628 -0.9969 16155TIP3 OH2 5038 10.460 1.958 2.759 -0.2379 -0.2023 0.7045 16155TIP3 H1 5039 10.551 1.951 2.790 0.4186 -0.0633 -1.1145 16155TIP3 H2 5040 10.429 1.867 2.759 -0.1594 -0.2376 1.4675 16156TIP3 OH2 5041 10.629 6.116 13.186 0.0281 0.2139 1.0073 16156TIP3 H1 5042 10.538 6.127 13.160 -0.0855 -1.1760 0.7295 16156TIP3 H2 5043 10.634 6.157 13.273 -0.7321 0.7198 0.8251 16157TIP3 OH2 5044 8.482 7.760 10.562 -0.1650 0.6289 -0.6900 16157TIP3 H1 5045 8.400 7.782 10.517 -0.5025 -1.4066 -1.1829 16157TIP3 H2 5046 8.454 7.736 10.650 0.2020 2.1798 -0.1314 16158TIP3 OH2 5047 7.738 7.586 12.945 0.4583 0.0312 0.4535 16158TIP3 H1 5048 7.761 7.678 12.945 -2.4893 0.8908 1.8377 16158TIP3 H2 5049 7.757 7.557 12.856 -0.4333 2.5495 -0.6598 16159TIP3 OH2 5050 10.154 8.849 9.995 -0.2650 -0.2004 -0.2455 16159TIP3 H1 5051 10.223 8.801 10.040 0.6871 0.1859 -1.2544 16159TIP3 H2 5052 10.168 8.941 10.019 -1.1035 -0.2295 0.4060 16160TIP3 OH2 5053 0.733 2.955 12.237 0.4548 -0.0747 -0.1873 16160TIP3 H1 5054 0.773 3.041 12.250 0.9975 -0.4461 0.6690 16160TIP3 H2 5055 0.800 2.893 12.266 0.2175 -0.8141 -1.1563 16161TIP3 OH2 5056 6.356 7.189 13.419 -0.0258 0.1983 0.4646 16161TIP3 H1 5057 6.388 7.263 13.368 2.5313 -0.9900 0.2038 16161TIP3 H2 5058 6.394 7.201 13.506 0.6769 -0.9425 0.3322 16162TIP3 OH2 5059 5.029 9.093 10.661 -0.4091 -0.5117 -0.3225 16162TIP3 H1 5060 5.042 9.158 10.593 -1.2813 -0.8912 -0.8698 16162TIP3 H2 5061 5.087 9.020 10.638 -1.1550 -0.9014 -1.0257 16163TIP3 OH2 5062 6.354 4.795 2.630 -0.0982 0.0185 0.0023 16163TIP3 H1 5063 6.278 4.739 2.643 -0.4884 0.9949 2.2995 16163TIP3 H2 5064 6.406 4.786 2.710 0.3581 2.0876 0.0072 16164TIP3 OH2 5065 3.522 3.614 10.141 -0.2012 0.2806 -0.4801 16164TIP3 H1 5066 3.500 3.705 10.162 -1.1463 0.1441 -0.7982 16164TIP3 H2 5067 3.535 3.572 10.225 3.1907 1.3519 -0.3477 16165TIP3 OH2 5068 6.343 9.048 0.292 0.5327 0.0880 0.6969 16165TIP3 H1 5069 6.350 8.980 0.359 0.6969 -0.5232 0.0688 16165TIP3 H2 5070 6.378 9.007 0.213 -0.8749 0.3504 -0.0921 16166TIP3 OH2 5071 5.116 7.459 0.591 -0.0284 0.3864 0.1660 16166TIP3 H1 5072 5.179 7.440 0.521 -0.6493 0.6918 -0.4890 16166TIP3 H2 5073 5.092 7.550 0.577 -3.6454 -0.6964 -2.1463 16167TIP3 OH2 5074 9.525 3.533 13.160 0.1822 -0.4837 0.3988 16167TIP3 H1 5075 9.584 3.572 13.096 -1.4909 -0.2554 -1.0798 16167TIP3 H2 5076 9.583 3.502 13.230 2.2141 -1.6160 -1.6329 16168TIP3 OH2 5077 10.082 2.131 3.781 0.0181 -0.2430 -0.3018 16168TIP3 H1 5078 10.054 2.040 3.783 -1.7550 0.2690 2.1128 16168TIP3 H2 5079 10.163 2.132 3.833 1.2540 -0.7073 -2.1109 16169TIP3 OH2 5080 8.369 6.501 12.869 -0.2010 -0.2334 1.0999 16169TIP3 H1 5081 8.410 6.586 12.851 -0.1911 -0.5077 -0.3282 16169TIP3 H2 5082 8.326 6.512 12.954 -0.8783 1.4482 0.5799 16170TIP3 OH2 5083 7.490 2.202 12.972 0.0617 0.4385 0.3689 16170TIP3 H1 5084 7.409 2.152 12.961 0.8214 -0.6745 -0.4917 16170TIP3 H2 5085 7.464 2.283 13.014 -1.4608 -0.0151 0.3322 16171TIP3 OH2 5086 9.151 7.883 11.317 -0.0990 0.6812 0.0946 16171TIP3 H1 5087 9.220 7.824 11.289 -1.4384 -0.2554 -1.4356 16171TIP3 H2 5088 9.141 7.945 11.245 -1.5910 0.0828 -0.2621 16172TIP3 OH2 5089 0.931 1.462 12.274 0.6219 -0.4450 -0.4441 16172TIP3 H1 5090 0.919 1.407 12.351 2.4176 -1.7574 -1.0385 16172TIP3 H2 5091 1.009 1.514 12.293 -0.0412 0.6574 -0.6166 16173TIP3 OH2 5092 8.764 7.194 13.571 -0.3673 0.0218 0.0237 16173TIP3 H1 5093 8.789 7.120 13.627 -2.2113 -0.7512 -0.1188 16173TIP3 H2 5094 8.679 7.170 13.536 0.2586 0.9701 -2.3009 16174TIP3 OH2 5095 11.080 6.190 3.105 -0.6872 -0.5512 0.4400 16174TIP3 H1 5096 11.173 6.206 3.120 -1.0646 1.8761 0.6087 16174TIP3 H2 5097 11.036 6.265 3.145 -2.6734 -1.2586 -0.2903 16175TIP3 OH2 5098 8.608 1.510 3.923 0.5700 -0.9972 0.6425 16175TIP3 H1 5099 8.515 1.489 3.925 0.6669 -1.4754 0.3135 16175TIP3 H2 5100 8.631 1.530 4.014 0.3225 -1.6439 0.8505 16176TIP3 OH2 5101 4.855 2.062 2.342 0.1115 -0.1799 0.5930 16176TIP3 H1 5102 4.909 1.987 2.369 -0.9318 -0.4795 2.0080 16176TIP3 H2 5103 4.850 2.116 2.421 0.9979 1.4923 -0.4673 16177TIP3 OH2 5104 9.027 2.234 13.331 0.5943 -0.3989 0.0719 16177TIP3 H1 5105 9.026 2.313 13.278 0.4821 -0.1872 0.3838 16177TIP3 H2 5106 9.026 2.162 13.268 1.1740 -0.1518 -0.2219 16178TIP3 OH2 5107 9.555 3.372 9.256 0.5710 0.6845 0.1818 16178TIP3 H1 5108 9.488 3.437 9.236 1.3422 0.7862 -2.5415 16178TIP3 H2 5109 9.513 3.288 9.239 0.2109 0.5395 1.6535 16179TIP3 OH2 5110 0.717 9.370 10.963 0.0750 -0.0311 0.9810 16179TIP3 H1 5111 0.655 9.320 11.017 -1.0165 1.3556 1.0795 16179TIP3 H2 5112 0.662 9.413 10.897 1.1449 -0.0290 0.0597 16180TIP3 OH2 5113 6.929 6.449 2.340 0.4556 0.0359 0.5160 16180TIP3 H1 5114 6.897 6.536 2.367 0.6680 0.1640 0.3553 16180TIP3 H2 5115 6.983 6.466 2.263 -0.8508 -0.4240 -0.5335 16181TIP3 OH2 5116 9.178 4.531 11.564 0.1878 0.3943 0.4291 16181TIP3 H1 5117 9.085 4.509 11.553 0.7807 -2.1477 -0.0097 16181TIP3 H2 5118 9.183 4.570 11.651 -1.1020 -0.6042 0.9786 16182TIP3 OH2 5119 1.899 8.756 0.407 0.1137 0.3677 -0.5089 16182TIP3 H1 5120 1.941 8.676 0.437 -0.8554 0.2530 0.6097 16182TIP3 H2 5121 1.962 8.794 0.345 0.7399 -1.0613 -0.7993 16183TIP3 OH2 5122 0.032 9.918 9.852 0.4120 0.4766 0.1727 16183TIP3 H1 5123 0.054 10.005 9.821 -0.0849 1.3552 2.1510 16183TIP3 H2 5124 0.056 9.918 9.944 -0.4351 -1.1834 0.4334 16184TIP3 OH2 5125 9.832 4.567 1.445 -0.5763 -0.4797 0.6407 16184TIP3 H1 5126 9.773 4.618 1.389 1.8483 1.1199 -0.6398 16184TIP3 H2 5127 9.823 4.477 1.414 -2.6093 -0.3944 0.8081 16185TIP3 OH2 5128 6.278 8.265 11.120 -0.0631 -0.3340 -0.0353 16185TIP3 H1 5129 6.332 8.340 11.096 -1.5980 0.4629 -1.1750 16185TIP3 H2 5130 6.292 8.254 11.214 0.1493 1.4098 0.1736 16186TIP3 OH2 5131 2.669 1.660 12.000 0.2676 -0.2875 -0.2907 16186TIP3 H1 5132 2.626 1.591 11.950 -0.6744 -1.0416 1.4580 16186TIP3 H2 5133 2.598 1.718 12.027 0.9367 0.8830 -0.9723 16187TIP3 OH2 5134 2.463 9.917 10.485 0.6327 0.2258 0.2461 16187TIP3 H1 5135 2.468 9.959 10.571 1.1877 -0.1185 0.3885 16187TIP3 H2 5136 2.432 9.985 10.426 -2.6042 -0.2198 1.2129 16188TIP3 OH2 5137 7.040 8.102 8.359 -0.4374 0.4420 0.2309 16188TIP3 H1 5138 7.007 8.013 8.347 -1.1947 0.8137 -0.6325 16188TIP3 H2 5139 7.097 8.097 8.436 -0.0061 -0.9014 -0.1511 16189TIP3 OH2 5140 9.992 9.653 1.701 0.2000 0.2340 0.4616 16189TIP3 H1 5141 10.080 9.663 1.737 -0.0542 -1.7047 1.7214 16189TIP3 H2 5142 10.006 9.627 1.610 1.0615 -2.7763 1.3550 16190TIP3 OH2 5143 5.267 1.272 0.585 0.4459 -0.1210 -0.0897 16190TIP3 H1 5144 5.189 1.309 0.625 0.7539 0.3648 0.0663 16190TIP3 H2 5145 5.271 1.312 0.498 1.4165 1.1252 0.5062 16191TIP3 OH2 5146 4.728 9.422 13.220 -0.2781 0.3443 0.2338 16191TIP3 H1 5147 4.662 9.389 13.158 -0.5495 1.7686 -0.2625 16191TIP3 H2 5148 4.767 9.343 13.257 -0.5529 -0.5490 -1.2927 16192TIP3 OH2 5149 11.517 6.321 2.660 0.3653 0.9188 0.7217 16192TIP3 H1 5150 11.432 6.365 2.661 0.9403 2.1963 -1.3820 16192TIP3 H2 5151 11.515 6.265 2.582 1.1852 0.3760 1.0693 16193TIP3 OH2 5152 4.842 5.452 11.274 -0.3600 -0.3667 -0.4252 16193TIP3 H1 5153 4.779 5.523 11.265 -0.1153 -0.2233 -1.0144 16193TIP3 H2 5154 4.813 5.404 11.352 1.3669 2.3332 2.0909 16194TIP3 OH2 5155 9.254 9.882 12.786 -0.0050 -0.2331 0.4137 16194TIP3 H1 5156 9.223 9.795 12.760 2.3862 -0.8456 -0.6618 16194TIP3 H2 5157 9.237 9.938 12.710 -0.0766 -0.1467 0.4930 16195TIP3 OH2 5158 9.703 8.244 11.580 -0.4591 0.7979 -0.6056 16195TIP3 H1 5159 9.612 8.221 11.561 -1.0904 2.2046 0.5063 16195TIP3 H2 5160 9.755 8.188 11.523 -2.0550 0.6215 -1.9373 16196TIP3 OH2 5161 10.256 4.531 10.046 -0.3586 0.7733 0.8212 16196TIP3 H1 5162 10.330 4.471 10.036 0.0810 1.5062 -0.6447 16196TIP3 H2 5163 10.179 4.478 10.027 -0.1277 0.2838 1.2201 16197TIP3 OH2 5164 9.783 0.519 11.517 0.0578 0.4032 -0.1183 16197TIP3 H1 5165 9.833 0.475 11.586 -0.2826 1.0626 0.5573 16197TIP3 H2 5166 9.699 0.474 11.515 -1.5174 2.8669 2.7194 16198TIP3 OH2 5167 2.638 8.218 10.170 -0.1369 0.0397 -0.0915 16198TIP3 H1 5168 2.674 8.291 10.119 -1.0461 0.4145 -0.2181 16198TIP3 H2 5169 2.582 8.171 10.108 -0.4479 -0.1075 0.3005 16199TIP3 OH2 5170 2.848 1.579 10.902 0.6716 -0.1640 0.1794 16199TIP3 H1 5171 2.816 1.604 10.816 2.1260 1.1567 -0.0213 16199TIP3 H2 5172 2.941 1.601 10.901 1.0286 -1.3665 1.6372 16200TIP3 OH2 5173 4.561 10.973 4.767 0.2023 -0.2557 0.0630 16200TIP3 H1 5174 4.656 10.973 4.783 0.0136 0.6099 1.2635 16200TIP3 H2 5175 4.534 10.883 4.784 0.9016 -0.6885 -0.9813 16201TIP3 OH2 5176 10.581 11.549 12.966 -0.7186 -0.4183 0.2567 16201TIP3 H1 5177 10.590 11.541 12.871 0.1271 -0.5333 0.3349 16201TIP3 H2 5178 10.523 11.623 12.979 -1.1812 -0.6636 -0.3571 16202TIP3 OH2 5179 8.679 0.916 10.071 0.1034 0.0126 0.2189 16202TIP3 H1 5180 8.737 0.921 10.147 -0.2724 -1.8340 0.6758 16202TIP3 H2 5181 8.722 0.854 10.013 -0.8860 -0.5755 0.1019 16203TIP3 OH2 5182 2.513 0.792 10.424 0.1377 0.8776 -0.1920 16203TIP3 H1 5183 2.510 0.871 10.370 0.9066 0.8644 -0.2669 16203TIP3 H2 5184 2.426 0.752 10.414 0.3993 0.6603 -1.7375 16204TIP3 OH2 5185 9.184 9.969 11.323 0.3988 -0.5893 -0.6527 16204TIP3 H1 5186 9.247 9.897 11.328 1.7548 0.6680 2.5215 16204TIP3 H2 5187 9.235 10.044 11.293 -0.4614 -0.3571 -1.5874 16205TIP3 OH2 5188 5.539 6.988 9.903 -0.2773 -0.0540 -0.4685 16205TIP3 H1 5189 5.579 7.007 9.988 0.0921 -1.8010 -0.2111 16205TIP3 H2 5190 5.562 6.896 9.885 -0.4027 0.2458 -2.4240 16206TIP3 OH2 5191 6.402 4.593 2.441 0.8596 0.1482 -0.5670 16206TIP3 H1 5192 6.496 4.597 2.457 0.9361 0.8013 -1.1469 16206TIP3 H2 5193 6.365 4.658 2.500 0.7415 -0.2807 -0.1621 16207TIP3 OH2 5194 6.963 11.321 13.462 -0.2969 -0.0950 -0.0988 16207TIP3 H1 5195 6.908 11.268 13.405 -1.3290 1.0769 -0.2218 16207TIP3 H2 5196 6.913 11.329 13.543 0.5381 -0.5810 0.4800 16208TIP3 OH2 5197 10.343 1.974 4.459 -0.0685 -0.7651 -0.1670 16208TIP3 H1 5198 10.384 1.946 4.541 -0.0303 1.0160 0.4765 16208TIP3 H2 5199 10.249 1.961 4.474 0.0130 -1.6243 -0.3400 16209TIP3 OH2 5200 9.080 2.532 1.390 -0.5662 -0.2872 -0.2886 16209TIP3 H1 5201 9.061 2.443 1.363 -1.1902 0.2050 -1.5531 16209TIP3 H2 5202 9.174 2.532 1.409 -0.5879 -1.2324 -0.1160 16210TIP3 OH2 5203 7.894 2.215 1.570 0.1692 -0.2945 0.0488 16210TIP3 H1 5204 7.954 2.165 1.514 -1.3934 0.6980 -2.7354 16210TIP3 H2 5205 7.807 2.182 1.548 -0.5071 -0.6047 2.8103 16211TIP3 OH2 5206 8.445 10.801 8.508 -0.1308 -0.1402 0.3975 16211TIP3 H1 5207 8.392 10.724 8.488 1.5914 -1.7709 1.8321 16211TIP3 H2 5208 8.395 10.874 8.470 -3.1776 -1.6002 1.2820 16212TIP3 OH2 5209 4.588 9.602 0.691 -0.1700 0.2218 -0.8755 16212TIP3 H1 5210 4.610 9.660 0.764 0.8984 -1.6754 0.3695 16212TIP3 H2 5211 4.494 9.585 0.702 0.0404 -0.2920 0.2705 16213TIP3 OH2 5212 8.854 4.290 9.716 -0.0317 0.5025 0.3481 16213TIP3 H1 5213 8.791 4.259 9.651 -0.4408 2.4213 -0.2458 16213TIP3 H2 5214 8.831 4.382 9.728 2.9308 1.4030 -0.2261 16214TIP3 OH2 5215 5.327 10.912 9.903 -0.4736 -0.2907 -0.0932 16214TIP3 H1 5216 5.258 10.852 9.875 -2.3679 1.8457 -0.2796 16214TIP3 H2 5217 5.324 10.983 9.839 -0.2613 1.3743 1.6640 16215TIP3 OH2 5218 0.925 7.338 0.359 -0.7024 0.0674 0.1911 16215TIP3 H1 5219 0.936 7.430 0.380 -1.7804 -0.0235 1.2154 16215TIP3 H2 5220 0.869 7.337 0.282 -0.6518 0.2596 0.1523 16216TIP3 OH2 5221 10.359 6.218 8.906 -0.0622 -0.2876 0.1549 16216TIP3 H1 5222 10.370 6.275 8.830 0.6394 -1.2794 -0.5065 16216TIP3 H2 5223 10.271 6.181 8.895 0.5152 -1.4211 -0.8948 16217TIP3 OH2 5224 11.618 2.162 9.593 1.1977 -0.1296 -0.2410 16217TIP3 H1 5225 11.552 2.119 9.647 2.4882 -1.1976 0.5505 16217TIP3 H2 5226 11.619 2.253 9.623 -0.6189 0.1707 -0.9998 16218TIP3 OH2 5227 7.148 10.703 4.581 -0.2918 -0.2651 -0.5090 16218TIP3 H1 5228 7.142 10.795 4.608 -2.1067 -0.5974 0.3371 16218TIP3 H2 5229 7.157 10.707 4.486 2.3969 0.8256 -0.3012 16219TIP3 OH2 5230 9.640 5.136 12.013 -0.1931 -0.1910 0.4010 16219TIP3 H1 5231 9.574 5.172 11.955 0.0928 -0.5331 -0.1445 16219TIP3 H2 5232 9.707 5.205 12.020 0.2740 -0.5379 -0.5098 16220TIP3 OH2 5233 11.060 8.256 3.794 -0.1911 0.0300 0.5609 16220TIP3 H1 5234 11.055 8.253 3.699 -0.8516 0.1196 0.5894 16220TIP3 H2 5235 11.135 8.313 3.812 -0.1071 0.0687 0.0959 16221TIP3 OH2 5236 7.510 2.060 9.909 0.3465 -0.6460 -0.0233 16221TIP3 H1 5237 7.569 2.118 9.861 -0.7256 1.0275 0.5641 16221TIP3 H2 5238 7.559 2.034 9.987 -0.1063 2.0467 1.3124 16222TIP3 OH2 5239 1.685 2.973 9.703 0.3969 0.3633 0.0314 16222TIP3 H1 5240 1.775 2.985 9.673 0.3796 0.9252 0.1817 16222TIP3 H2 5241 1.694 2.934 9.790 0.4285 -2.0776 -0.9986 16223TIP3 OH2 5242 7.652 8.062 9.049 0.1065 0.2362 -0.2217 16223TIP3 H1 5243 7.568 8.107 9.058 0.0500 0.0400 0.3196 16223TIP3 H2 5244 7.661 8.045 8.956 -0.3485 0.4675 -0.3088 16224TIP3 OH2 5245 6.123 5.981 10.692 0.0712 -0.0685 -0.1670 16224TIP3 H1 5246 6.032 5.966 10.720 -0.4372 1.1112 -1.0664 16224TIP3 H2 5247 6.175 5.964 10.770 -1.0309 0.2212 0.6652 16225TIP3 OH2 5248 3.774 8.989 2.100 0.2485 0.1970 -0.1925 16225TIP3 H1 5249 3.775 8.976 2.195 1.2097 1.4099 -0.0244 16225TIP3 H2 5250 3.784 8.901 2.064 -0.3248 -0.3002 0.8180 16226TIP3 OH2 5251 4.762 5.124 1.582 0.2268 -0.0010 0.5019 16226TIP3 H1 5252 4.748 5.127 1.676 -2.6214 1.2322 0.1195 16226TIP3 H2 5253 4.743 5.213 1.552 -3.1667 -1.2556 -1.6584 16227TIP3 OH2 5254 7.801 4.746 1.328 0.3830 0.7063 0.4235 16227TIP3 H1 5255 7.892 4.723 1.311 0.2311 0.1106 0.4101 16227TIP3 H2 5256 7.806 4.834 1.367 0.8770 1.2287 -0.7484 16228TIP3 OH2 5257 1.845 5.104 10.584 -0.1102 0.0858 -0.3562 16228TIP3 H1 5258 1.918 5.060 10.541 -0.4827 -0.7167 -0.1711 16228TIP3 H2 5259 1.850 5.076 10.675 -0.6714 0.0058 -0.3488 16229TIP3 OH2 5260 7.638 7.017 2.745 -0.7580 -0.3363 -0.0546 16229TIP3 H1 5261 7.604 7.100 2.780 0.2218 -0.1089 0.4104 16229TIP3 H2 5262 7.723 7.040 2.707 0.0462 -1.3036 1.0743 16230TIP3 OH2 5263 1.220 10.759 12.736 -0.3470 -0.2062 -0.3078 16230TIP3 H1 5264 1.222 10.760 12.831 -0.6399 -0.0623 -0.3017 16230TIP3 H2 5265 1.131 10.785 12.713 -0.7896 -1.8698 -0.5875 16231TIP3 OH2 5266 1.563 11.156 13.077 -0.1901 0.1711 0.3290 16231TIP3 H1 5267 1.508 11.085 13.043 1.7757 -1.0155 -0.5467 16231TIP3 H2 5268 1.536 11.233 13.027 -1.5648 -0.1841 0.4727 16232TIP3 OH2 5269 9.628 9.573 1.021 0.5098 0.1664 -0.1459 16232TIP3 H1 5270 9.628 9.542 1.111 0.9945 -0.3960 -0.3326 16232TIP3 H2 5271 9.536 9.595 1.003 0.0243 -1.6733 -0.1579 16233TIP3 OH2 5272 0.904 2.959 13.330 0.1443 -0.4589 -0.0746 16233TIP3 H1 5273 0.830 2.912 13.292 -0.4550 1.0215 -0.8207 16233TIP3 H2 5274 0.971 2.892 13.342 -0.9549 -1.6432 -0.3292 16234TIP3 OH2 5275 0.417 10.449 9.175 0.3235 -0.1461 -0.7739 16234TIP3 H1 5276 0.381 10.360 9.174 2.0151 -0.8751 -0.6763 16234TIP3 H2 5277 0.505 10.438 9.211 0.9059 1.4473 -1.6541 16235TIP3 OH2 5278 0.504 2.043 0.912 -0.6447 -0.5586 0.9328 16235TIP3 H1 5279 0.518 2.057 0.818 -0.4234 -1.7414 0.7768 16235TIP3 H2 5280 0.431 2.102 0.934 -0.0498 0.4729 0.2538 16236TIP3 OH2 5281 1.277 1.928 9.313 0.8096 -0.5125 -0.0790 16236TIP3 H1 5282 1.311 1.901 9.228 -0.0617 -2.4969 0.1230 16236TIP3 H2 5283 1.198 1.875 9.325 0.1031 0.7718 1.3379 16237TIP3 OH2 5284 0.289 8.429 0.506 -0.1189 -0.2731 -0.4185 16237TIP3 H1 5285 0.248 8.439 0.592 0.7301 0.4847 -0.0782 16237TIP3 H2 5286 0.217 8.437 0.444 -0.5286 0.9521 0.1702 16238TIP3 OH2 5287 4.329 1.485 8.791 -0.5168 0.3415 -0.0363 16238TIP3 H1 5288 4.329 1.393 8.817 0.7438 0.3339 -0.0148 16238TIP3 H2 5289 4.385 1.488 8.713 -1.2897 0.9501 -0.5829 16239TIP3 OH2 5290 0.028 4.924 11.779 -0.5848 0.1242 0.5628 16239TIP3 H1 5291 0.104 4.954 11.827 -0.8261 -0.4033 1.3012 16239TIP3 H2 5292 0.034 4.967 11.694 0.6173 -0.0389 0.5509 16240TIP3 OH2 5293 0.505 1.546 10.079 -0.8474 -0.6139 -0.6857 16240TIP3 H1 5294 0.598 1.527 10.095 -1.2058 -0.0611 2.7977 16240TIP3 H2 5295 0.503 1.637 10.050 -0.2824 -0.8394 -1.4637 16241TIP3 OH2 5296 5.568 11.420 10.226 0.2219 -0.2360 0.2567 16241TIP3 H1 5297 5.587 11.340 10.176 0.1972 -0.0792 -0.0031 16241TIP3 H2 5298 5.643 11.476 10.210 0.8298 -0.6696 1.4090 16242TIP3 OH2 5299 9.096 7.954 13.096 0.4693 -0.5488 0.5246 16242TIP3 H1 5300 9.021 7.923 13.147 -0.2868 1.1235 0.4889 16242TIP3 H2 5301 9.155 7.993 13.161 0.1968 0.2366 0.3205 16243TIP3 OH2 5302 0.756 1.547 10.603 -0.4455 -0.5625 0.1377 16243TIP3 H1 5303 0.772 1.629 10.557 1.9021 -0.7981 0.4207 16243TIP3 H2 5304 0.747 1.482 10.533 2.8764 -0.8817 -0.1799 16244TIP3 OH2 5305 9.552 4.965 11.399 0.0747 0.0591 0.2090 16244TIP3 H1 5306 9.621 4.900 11.416 -2.0834 -2.2385 0.8738 16244TIP3 H2 5307 9.597 5.036 11.354 2.6257 -1.9084 -0.6389 16245TIP3 OH2 5308 1.406 7.667 11.654 -0.0362 0.1561 0.0004 16245TIP3 H1 5309 1.353 7.688 11.730 0.1727 0.2779 0.1146 16245TIP3 H2 5310 1.429 7.575 11.665 -0.1717 0.1208 -0.0172 16246TIP3 OH2 5311 7.178 10.398 13.134 0.7178 -0.1953 0.0619 16246TIP3 H1 5312 7.120 10.433 13.201 -0.2928 -0.9478 -0.3786 16246TIP3 H2 5313 7.121 10.342 13.080 1.5284 0.2280 -1.2973 16247TIP3 OH2 5314 10.903 10.662 3.560 0.0723 -0.4563 -0.4956 16247TIP3 H1 5315 10.970 10.718 3.521 -0.7652 0.0791 -1.1724 16247TIP3 H2 5316 10.866 10.714 3.631 -0.2951 -0.3763 -0.7431 16248TIP3 OH2 5317 6.554 9.119 10.849 0.1212 0.7907 0.6101 16248TIP3 H1 5318 6.584 9.041 10.802 1.4695 1.2202 0.7147 16248TIP3 H2 5319 6.567 9.190 10.786 -0.1472 1.0712 0.8712 16249TIP3 OH2 5320 3.191 7.837 8.859 -0.0710 -0.0236 -0.0398 16249TIP3 H1 5321 3.238 7.920 8.850 2.1272 -1.3140 -1.1632 16249TIP3 H2 5322 3.224 7.800 8.941 -1.8713 0.6526 1.0393 16250TIP3 OH2 5323 3.250 7.281 13.601 0.0203 -0.1129 -0.2020 16250TIP3 H1 5324 3.201 7.362 13.587 -0.5565 -0.1593 1.3892 16250TIP3 H2 5325 3.284 7.258 13.514 -0.3592 1.4693 -0.7978 16251TIP3 OH2 5326 4.035 2.648 13.377 -0.2507 0.5264 -0.4482 16251TIP3 H1 5327 4.096 2.667 13.306 0.7869 1.6493 0.6811 16251TIP3 H2 5328 4.080 2.581 13.430 -1.2705 -0.7458 -1.1160 16252TIP3 OH2 5329 11.201 9.054 9.189 -0.1269 -0.2339 -0.3603 16252TIP3 H1 5330 11.287 9.035 9.228 0.0886 0.3526 -0.5333 16252TIP3 H2 5331 11.219 9.122 9.124 -0.8134 0.2819 -0.0200 16253TIP3 OH2 5332 11.513 2.794 9.552 -0.4264 0.0402 0.2333 16253TIP3 H1 5333 11.544 2.857 9.487 0.3433 -0.3934 0.1737 16253TIP3 H2 5334 11.488 2.717 9.500 0.5586 -0.4537 0.4696 16254TIP3 OH2 5335 6.819 7.807 1.358 -0.2521 -0.6102 0.0109 16254TIP3 H1 5336 6.848 7.821 1.268 -1.6876 1.5295 -0.1760 16254TIP3 H2 5337 6.857 7.722 1.382 1.8490 -0.2983 -1.8806 16255TIP3 OH2 5338 5.305 1.039 12.984 0.1093 0.0436 0.2044 16255TIP3 H1 5339 5.250 1.015 12.909 2.1305 1.1112 -1.7193 16255TIP3 H2 5340 5.258 1.111 13.026 -1.9497 -1.7215 1.1651 16256TIP3 OH2 5341 10.198 10.718 9.882 -0.1146 0.2143 0.0698 16256TIP3 H1 5342 10.160 10.788 9.829 -2.0852 0.1647 1.2855 16256TIP3 H2 5343 10.209 10.757 9.969 -2.3160 -1.2106 1.0729 16257TIP3 OH2 5344 10.077 8.940 0.086 -0.1266 -0.4015 -0.0792 16257TIP3 H1 5345 10.019 9.000 0.038 -0.0749 0.1544 0.5419 16257TIP3 H2 5346 10.106 8.990 0.162 2.6023 -0.0300 -1.2664 16258TIP3 OH2 5347 9.187 3.489 12.633 -0.3756 0.2451 -0.0929 16258TIP3 H1 5348 9.198 3.399 12.602 -0.0081 0.6350 -1.1239 16258TIP3 H2 5349 9.238 3.493 12.714 0.9962 -0.0356 -0.9083 16259TIP3 OH2 5350 3.049 8.674 9.130 0.1043 -0.4628 0.2609 16259TIP3 H1 5351 3.009 8.744 9.182 -1.1668 -1.0017 0.0417 16259TIP3 H2 5352 3.011 8.594 9.164 0.2551 -0.9253 -0.6310 16260TIP3 OH2 5353 2.630 1.351 0.428 -0.1663 -0.1112 0.2610 16260TIP3 H1 5354 2.563 1.390 0.484 -0.4678 -0.7445 0.3568 16260TIP3 H2 5355 2.707 1.407 0.440 -1.2503 1.9207 -1.5066 16261TIP3 OH2 5356 8.569 4.348 11.925 0.1055 0.0263 -0.7002 16261TIP3 H1 5357 8.498 4.382 11.870 1.7519 1.1611 -2.2638 16261TIP3 H2 5358 8.611 4.427 11.960 -0.4671 -0.6671 1.6775 16262TIP3 OH2 5359 6.841 3.726 10.649 -0.3301 0.1057 -0.5899 16262TIP3 H1 5360 6.894 3.793 10.692 0.1827 -1.0769 0.7075 16262TIP3 H2 5361 6.751 3.745 10.677 0.0340 -0.9090 1.5038 16263TIP3 OH2 5362 1.562 9.274 12.429 -0.6812 -0.0026 -0.1630 16263TIP3 H1 5363 1.583 9.191 12.473 0.6177 0.9914 1.2164 16263TIP3 H2 5364 1.557 9.252 12.336 -1.0958 -1.7497 0.2408 16264TIP3 OH2 5365 2.132 6.308 2.019 0.7622 -0.3524 -0.5227 16264TIP3 H1 5366 2.135 6.397 1.984 -1.7947 0.5838 1.2863 16264TIP3 H2 5367 2.152 6.252 1.945 0.8859 1.6838 -2.1198 16265TIP3 OH2 5368 8.453 7.290 8.791 0.1490 0.0817 -0.7659 16265TIP3 H1 5369 8.517 7.353 8.757 -1.8868 2.5904 -0.2549 16265TIP3 H2 5370 8.456 7.303 8.886 0.6468 -1.6544 -0.5051 16266TIP3 OH2 5371 6.662 4.823 0.143 -0.0289 0.0509 -0.0861 16266TIP3 H1 5372 6.751 4.789 0.135 -0.3412 -0.3698 -2.1441 16266TIP3 H2 5373 6.674 4.914 0.170 0.9366 -0.5196 1.5700 16267TIP3 OH2 5374 9.156 9.891 9.916 -0.0413 0.0696 0.6302 16267TIP3 H1 5375 9.118 9.977 9.938 0.6539 0.4058 0.5314 16267TIP3 H2 5376 9.195 9.904 9.830 -0.8805 -0.6552 0.1238 16268TIP3 OH2 5377 9.443 3.810 1.119 0.6749 0.7361 0.0604 16268TIP3 H1 5378 9.500 3.861 1.061 0.1440 1.4954 0.1837 16268TIP3 H2 5379 9.426 3.729 1.072 0.6383 1.1456 -0.6367 16269TIP3 OH2 5380 6.021 11.516 4.244 0.1540 -0.3749 -0.3011 16269TIP3 H1 5381 6.015 11.577 4.318 1.0799 1.3799 -1.5768 16269TIP3 H2 5382 5.952 11.452 4.259 -1.9492 1.9091 0.3560 16270TIP3 OH2 5383 7.614 4.930 12.739 0.3157 0.0707 0.3356 16270TIP3 H1 5384 7.655 4.941 12.653 1.1402 -0.3164 0.6631 16270TIP3 H2 5385 7.533 4.979 12.734 0.8474 0.9046 -0.3265 16271TIP3 OH2 5386 1.294 5.205 11.440 -0.3426 -0.2555 -0.0129 16271TIP3 H1 5387 1.314 5.131 11.497 1.4833 -0.8331 -1.3017 16271TIP3 H2 5388 1.200 5.196 11.421 -0.2459 -2.0215 0.1616 16272TIP3 OH2 5389 1.463 9.569 10.894 -0.4051 -0.4940 1.1877 16272TIP3 H1 5390 1.381 9.521 10.905 0.5814 -2.3076 0.9993 16272TIP3 H2 5391 1.531 9.504 10.909 1.0419 -0.1495 -2.7067 16273TIP3 OH2 5392 9.151 5.719 1.613 -0.4066 -0.3779 0.0952 16273TIP3 H1 5393 9.180 5.633 1.583 0.6388 0.0426 -0.1230 16273TIP3 H2 5394 9.070 5.701 1.661 -1.2052 -1.2684 -1.4880 16274TIP3 OH2 5395 3.444 1.731 10.522 -0.0617 -0.0750 -0.1396 16274TIP3 H1 5396 3.520 1.675 10.540 0.2527 0.4979 0.3666 16274TIP3 H2 5397 3.373 1.670 10.504 0.5176 -0.6257 -0.6243 16275TIP3 OH2 5398 9.541 2.162 0.798 0.8363 -0.0700 0.1843 16275TIP3 H1 5399 9.605 2.092 0.783 0.1059 -0.2478 -2.5910 16275TIP3 H2 5400 9.485 2.161 0.721 -0.4773 2.2754 0.9983 16276TIP3 OH2 5401 10.891 1.093 10.566 -0.0524 -0.0713 -0.3975 16276TIP3 H1 5402 10.885 1.146 10.486 0.7272 -1.0755 -1.1424 16276TIP3 H2 5403 10.835 1.018 10.550 -0.4250 0.0503 0.2866 16277TIP3 OH2 5404 3.927 8.372 9.973 0.2268 0.1946 -0.3103 16277TIP3 H1 5405 3.853 8.354 9.915 -1.3709 0.7889 1.4219 16277TIP3 H2 5406 3.997 8.314 9.942 -1.2254 -1.0079 -1.5148 16278TIP3 OH2 5407 9.219 4.125 9.827 0.0609 0.0144 -0.4106 16278TIP3 H1 5408 9.279 4.075 9.772 -0.0382 -2.2403 1.4083 16278TIP3 H2 5409 9.158 4.061 9.862 -2.2961 1.9641 -0.6711 16279TIP3 OH2 5410 6.501 9.603 1.472 -0.8283 -0.0661 -0.0901 16279TIP3 H1 5411 6.416 9.642 1.453 -0.9458 0.6634 1.7762 16279TIP3 H2 5412 6.542 9.664 1.533 -0.5961 -2.3481 2.1634 16280TIP3 OH2 5413 3.710 10.426 11.911 -0.6244 -0.1717 -0.3542 16280TIP3 H1 5414 3.711 10.436 12.006 -1.3031 2.6957 -0.5513 16280TIP3 H2 5415 3.801 10.411 11.887 -0.0029 1.7249 0.6050 16281TIP3 OH2 5416 2.860 1.218 10.812 -0.0034 0.3999 -0.3800 16281TIP3 H1 5417 2.931 1.232 10.875 0.5885 0.4487 -1.0502 16281TIP3 H2 5418 2.896 1.243 10.728 -1.5175 2.5673 -0.4630 16282TIP3 OH2 5419 2.040 8.625 11.779 -0.0065 0.2577 0.5473 16282TIP3 H1 5420 2.020 8.709 11.821 0.3681 0.1524 0.9383 16282TIP3 H2 5421 1.977 8.564 11.817 -0.2200 0.3422 0.3301 16283TIP3 OH2 5422 10.897 8.985 4.270 -0.4608 -0.1481 -0.3672 16283TIP3 H1 5423 10.815 9.000 4.316 -0.1991 -0.1701 0.1155 16283TIP3 H2 5424 10.895 8.892 4.247 -0.0789 -0.4184 0.6382 16284TIP3 OH2 5425 4.347 5.856 12.564 0.1725 -0.2512 -0.4890 16284TIP3 H1 5426 4.345 5.919 12.636 -1.0391 0.8210 -1.4173 16284TIP3 H2 5427 4.421 5.883 12.510 -0.2000 0.2624 -0.7570 16285TIP3 OH2 5428 0.113 9.579 0.972 -0.9804 -0.1784 0.6125 16285TIP3 H1 5429 0.193 9.632 0.975 -2.9233 3.0394 3.1734 16285TIP3 H2 5430 0.059 9.621 0.905 -0.8901 -1.8739 -0.5862 16286TIP3 OH2 5431 0.288 2.928 3.688 -0.3811 0.3387 0.2170 16286TIP3 H1 5432 0.238 2.853 3.657 -1.2871 0.2954 1.7033 16286TIP3 H2 5433 0.328 2.964 3.609 -1.7471 -0.3761 -0.8481 16287TIP3 OH2 5434 8.924 7.692 9.628 -0.0580 -0.0217 -0.5243 16287TIP3 H1 5435 8.831 7.711 9.624 -0.1796 -0.7422 -1.7544 16287TIP3 H2 5436 8.964 7.758 9.571 0.1162 -0.0841 -0.4754 16288TIP3 OH2 5437 9.166 9.594 10.520 0.1641 0.5938 0.8210 16288TIP3 H1 5438 9.220 9.672 10.518 0.1402 0.6592 1.9140 16288TIP3 H2 5439 9.212 9.531 10.465 0.3869 1.2449 0.2518 16289TIP3 OH2 5440 8.278 3.797 11.528 -0.0610 -0.6506 -0.1735 16289TIP3 H1 5441 8.309 3.712 11.557 0.1997 -0.7782 -0.7996 16289TIP3 H2 5442 8.348 3.830 11.471 -0.2792 -0.1379 -0.1553 16290TIP3 OH2 5443 6.100 3.372 0.582 -0.5677 -0.7405 -0.3158 16290TIP3 H1 5444 6.071 3.379 0.673 -1.4942 1.7377 -0.7340 16290TIP3 H2 5445 6.186 3.413 0.581 0.1257 -2.1372 -0.3181 16291TIP3 OH2 5446 1.722 8.652 2.509 -0.1245 0.0881 0.0062 16291TIP3 H1 5447 1.770 8.716 2.562 -1.1691 0.1395 0.9438 16291TIP3 H2 5448 1.789 8.595 2.472 0.7480 1.0743 0.0403 16292TIP3 OH2 5449 10.355 5.654 10.962 0.6300 -0.2610 0.5866 16292TIP3 H1 5450 10.383 5.610 11.042 0.3998 2.4839 2.3199 16292TIP3 H2 5451 10.268 5.688 10.982 0.5945 0.5620 -0.7874 16293TIP3 OH2 5452 2.395 10.387 2.780 0.0700 0.4366 0.4478 16293TIP3 H1 5453 2.340 10.324 2.735 0.4514 1.5711 -1.7583 16293TIP3 H2 5454 2.457 10.417 2.712 0.8671 2.0355 1.8162 16294TIP3 OH2 5455 11.094 9.286 12.707 -0.0019 0.0063 0.0673 16294TIP3 H1 5456 11.087 9.380 12.718 -1.2924 -0.2091 1.3098 16294TIP3 H2 5457 11.097 9.251 12.796 1.7293 -1.0793 -0.3525 16295TIP3 OH2 5458 0.657 3.697 1.513 -0.5677 0.0576 -0.0941 16295TIP3 H1 5459 0.564 3.698 1.535 -0.6507 1.1869 -0.4405 16295TIP3 H2 5460 0.659 3.666 1.422 -0.4033 -2.2466 0.6333 16296TIP3 OH2 5461 3.808 6.509 10.299 0.2596 0.3757 0.0561 16296TIP3 H1 5462 3.850 6.481 10.380 -0.0014 0.4204 0.2053 16296TIP3 H2 5463 3.803 6.430 10.246 -0.6110 0.1032 0.5359 16297TIP3 OH2 5464 4.522 4.738 0.665 0.1053 -0.3946 -0.5855 16297TIP3 H1 5465 4.581 4.728 0.590 -1.3834 1.9793 -2.2078 16297TIP3 H2 5466 4.580 4.748 0.740 1.6933 -1.0249 -1.6833 16298TIP3 OH2 5467 0.352 9.892 13.044 0.6183 -0.0672 -0.4389 16298TIP3 H1 5468 0.392 9.976 13.067 0.0716 0.4646 -1.3580 16298TIP3 H2 5469 0.307 9.909 12.962 0.1644 -1.1685 -0.4348 16299TIP3 OH2 5470 0.544 4.666 9.496 0.5379 0.4803 0.1579 16299TIP3 H1 5471 0.629 4.625 9.514 0.1476 0.4894 2.2486 16299TIP3 H2 5472 0.566 4.750 9.457 1.6208 1.2995 2.3513 16300TIP3 OH2 5473 8.209 6.273 12.892 0.0356 -0.1677 -0.9437 16300TIP3 H1 5474 8.238 6.239 12.977 1.6855 0.4932 -1.2014 16300TIP3 H2 5475 8.266 6.348 12.876 -1.5063 0.8624 -1.7959 16301TIP3 OH2 5476 3.265 6.694 13.581 -0.9370 -0.2212 0.0743 16301TIP3 H1 5477 3.295 6.616 13.535 -0.8585 0.1515 -0.5101 16301TIP3 H2 5478 3.228 6.750 13.513 0.5642 1.0056 0.1934 16302TIP3 OH2 5479 2.916 9.260 11.272 0.2556 -0.3428 0.1055 16302TIP3 H1 5480 2.823 9.276 11.256 0.1466 -2.1489 -1.4239 16302TIP3 H2 5481 2.955 9.347 11.275 -1.5323 0.4850 1.3606 16303TIP3 OH2 5482 9.656 9.475 0.248 -0.1621 0.5595 -0.0904 16303TIP3 H1 5483 9.666 9.550 0.306 -0.6883 -0.2800 1.1250 16303TIP3 H2 5484 9.611 9.510 0.171 1.5050 1.9230 -0.5149 16304TIP3 OH2 5485 1.290 5.746 8.357 -0.0128 0.3288 -0.5129 16304TIP3 H1 5486 1.344 5.735 8.279 0.5018 3.9709 -0.8475 16304TIP3 H2 5487 1.348 5.785 8.422 -1.5821 2.1377 -0.0909 16305TIP3 OH2 5488 7.263 10.009 11.149 0.7518 -0.5615 -0.2235 16305TIP3 H1 5489 7.342 10.060 11.169 0.4843 -0.2765 0.1061 16305TIP3 H2 5490 7.251 9.952 11.225 1.2150 -1.3384 -0.7125 16306TIP3 OH2 5491 0.900 9.212 10.808 -0.2758 0.1047 0.0430 16306TIP3 H1 5492 0.935 9.136 10.853 1.3412 0.7466 -0.0656 16306TIP3 H2 5493 0.851 9.259 10.876 -2.3608 -1.6101 -0.1781 16307TIP3 OH2 5494 3.837 7.244 0.223 0.2474 -0.6759 -0.1018 16307TIP3 H1 5495 3.748 7.211 0.213 0.7670 -2.3888 0.4530 16307TIP3 H2 5496 3.850 7.252 0.317 0.7675 -0.7783 -0.1582 16308TIP3 OH2 5497 2.218 10.074 9.513 -0.1419 -0.7978 0.5316 16308TIP3 H1 5498 2.206 10.099 9.605 2.1665 -1.0721 0.9679 16308TIP3 H2 5499 2.129 10.057 9.482 -1.4418 3.0122 1.5521 16309TIP3 OH2 5500 7.917 1.906 10.406 -0.3276 -0.1425 -0.4951 16309TIP3 H1 5501 7.975 1.858 10.465 -1.0614 0.1085 0.4586 16309TIP3 H2 5502 7.975 1.966 10.359 0.2556 -0.2266 0.0966 16310TIP3 OH2 5503 6.304 1.833 11.283 -0.5338 -0.5342 0.0366 16310TIP3 H1 5504 6.259 1.899 11.230 -3.1519 -1.5690 0.8303 16310TIP3 H2 5505 6.320 1.761 11.222 0.4324 -0.0366 -0.3261 16311TIP3 OH2 5506 10.753 1.139 10.225 0.1209 0.2660 -0.3715 16311TIP3 H1 5507 10.791 1.209 10.279 -0.8460 0.0978 0.5646 16311TIP3 H2 5508 10.658 1.150 10.235 -0.0651 -1.5923 0.3686 16312TIP3 OH2 5509 11.488 7.905 8.930 -0.6325 0.1848 -0.2355 16312TIP3 H1 5510 11.557 7.960 8.893 0.0202 -0.5502 -0.1343 16312TIP3 H2 5511 11.421 7.901 8.862 -0.4694 0.7124 -0.4304 16313TIP3 OH2 5512 2.600 2.144 9.436 0.0029 -0.0251 -0.0193 16313TIP3 H1 5513 2.619 2.131 9.343 1.0556 0.5550 0.0979 16313TIP3 H2 5514 2.506 2.163 9.439 -0.0493 -0.0892 -0.9535 16314TIP3 OH2 5515 10.328 5.074 13.555 1.0209 -0.1463 -0.4232 16314TIP3 H1 5516 10.275 5.140 13.600 0.8102 0.3808 -1.4249 16314TIP3 H2 5517 10.298 4.991 13.591 0.5364 0.2344 0.0685 16315TIP3 OH2 5518 1.869 6.016 13.497 -0.0682 0.2573 0.2286 16315TIP3 H1 5519 1.949 6.061 13.471 0.5789 -1.0322 -0.0877 16315TIP3 H2 5520 1.799 6.075 13.469 0.7220 0.6914 -0.9225 16316TIP3 OH2 5521 3.060 8.359 8.850 0.2318 -0.0983 0.0875 16316TIP3 H1 5522 3.034 8.266 8.848 -0.2633 0.0395 -0.2076 16316TIP3 H2 5523 3.138 8.363 8.796 -0.1265 -0.2390 -0.4520 16317TIP3 OH2 5524 5.803 6.841 13.176 0.3368 0.5815 0.7607 16317TIP3 H1 5525 5.784 6.928 13.139 1.0284 0.8042 0.9082 16317TIP3 H2 5526 5.779 6.848 13.268 -1.3101 0.0509 0.3953 16318TIP3 OH2 5527 8.132 2.296 2.318 0.6431 0.1540 0.4509 16318TIP3 H1 5528 8.164 2.234 2.252 0.5470 -0.7281 1.2070 16318TIP3 H2 5529 8.157 2.382 2.285 0.5279 -0.2616 -0.7699 16319TIP3 OH2 5530 1.051 7.331 9.505 -0.1393 0.1208 -0.1282 16319TIP3 H1 5531 1.014 7.283 9.431 -0.7393 0.2985 0.0440 16319TIP3 H2 5532 1.000 7.302 9.581 -1.4144 1.9296 -0.2063 16320TIP3 OH2 5533 1.584 0.842 0.244 -0.4543 -0.2403 0.3113 16320TIP3 H1 5534 1.605 0.936 0.248 -0.8861 -0.1555 0.6570 16320TIP3 H2 5535 1.659 0.803 0.199 0.6438 -0.0004 1.8569 16321TIP3 OH2 5536 8.686 1.053 13.487 0.4277 0.2156 0.1491 16321TIP3 H1 5537 8.762 1.087 13.535 0.7498 0.6475 -0.6448 16321TIP3 H2 5538 8.618 1.120 13.499 0.8811 0.8995 -0.9452 16322TIP3 OH2 5539 9.623 9.548 9.893 0.0021 0.0650 -0.1088 16322TIP3 H1 5540 9.672 9.623 9.860 -1.4665 0.3659 -1.7199 16322TIP3 H2 5541 9.532 9.569 9.876 -0.3927 -2.6361 -1.9102 16323TIP3 OH2 5542 10.181 10.708 13.542 0.7694 -0.0485 0.0637 16323TIP3 H1 5543 10.202 10.712 13.635 -2.5523 1.2290 0.8974 16323TIP3 H2 5544 10.173 10.800 13.516 0.7571 -0.4024 -1.2574 16324TIP3 OH2 5545 6.340 8.705 10.238 -0.0822 0.9020 0.5225 16324TIP3 H1 5546 6.250 8.690 10.267 0.3324 -0.0964 1.3562 16324TIP3 H2 5547 6.365 8.789 10.276 -0.7927 1.3835 -0.0551 16325TIP3 OH2 5548 9.556 10.147 9.894 -0.3461 0.6183 -0.0086 16325TIP3 H1 5549 9.500 10.180 9.823 0.7165 0.2000 -1.0798 16325TIP3 H2 5550 9.525 10.058 9.909 1.5676 -0.5973 -2.4145 16326TIP3 OH2 5551 0.885 11.179 9.584 -0.3369 0.3370 -0.1925 16326TIP3 H1 5552 0.837 11.106 9.545 -1.1617 1.1722 -0.8016 16326TIP3 H2 5553 0.972 11.144 9.603 -0.1474 -0.3295 -2.1031 16327TIP3 OH2 5554 0.039 2.818 11.304 -0.0077 0.2268 -0.1369 16327TIP3 H1 5555 0.011 2.881 11.239 0.5666 0.0436 -0.5801 16327TIP3 H2 5556 -0.038 2.765 11.322 0.0880 -0.4176 -1.4966 16328TIP3 OH2 5557 1.260 0.505 10.798 0.2152 0.2404 -0.1051 16328TIP3 H1 5558 1.209 0.481 10.721 1.6088 1.0128 -1.3158 16328TIP3 H2 5559 1.341 0.541 10.763 0.6729 1.1117 1.7273 16329TIP3 OH2 5560 4.392 3.543 0.244 0.3290 0.0306 -0.1939 16329TIP3 H1 5561 4.317 3.545 0.184 0.5330 0.5175 -0.4400 16329TIP3 H2 5562 4.426 3.453 0.236 0.0502 -0.0563 -0.4294 16330TIP3 OH2 5563 4.499 1.441 10.062 0.0709 0.0068 0.0232 16330TIP3 H1 5564 4.520 1.380 9.992 -0.3714 -1.2000 0.9045 16330TIP3 H2 5565 4.584 1.475 10.091 0.2788 0.2316 -0.8223 16331TIP3 OH2 5566 9.085 7.735 9.061 0.5932 0.7461 0.1626 16331TIP3 H1 5567 9.133 7.775 9.134 0.7003 -1.9763 1.7055 16331TIP3 H2 5568 9.150 7.725 8.992 0.9030 1.8658 0.2758 16332TIP3 OH2 5569 7.332 9.312 10.142 0.4044 0.3631 -0.4052 16332TIP3 H1 5570 7.337 9.340 10.234 1.6003 -0.7955 -0.0988 16332TIP3 H2 5571 7.246 9.270 10.135 0.2500 0.5796 0.1454 16333TIP3 OH2 5572 2.051 3.046 2.792 -0.0381 -0.7318 0.3966 16333TIP3 H1 5573 2.033 2.958 2.758 0.6415 -1.2749 1.3976 16333TIP3 H2 5574 2.083 3.094 2.716 -1.6889 -0.9244 -0.4847 16334TIP3 OH2 5575 3.570 1.616 12.572 -0.4795 0.0468 -0.7365 16334TIP3 H1 5576 3.505 1.685 12.565 1.6149 2.2986 0.3022 16334TIP3 H2 5577 3.654 1.662 12.572 1.1715 -2.6858 -2.1092 16335TIP3 OH2 5578 5.792 9.997 8.565 0.0400 1.0056 0.2179 16335TIP3 H1 5579 5.872 9.948 8.586 1.2122 1.8167 -2.0646 16335TIP3 H2 5580 5.798 10.076 8.618 -0.6961 -0.1462 2.1435 16336TIP3 OH2 5581 2.673 5.449 12.044 0.1592 -0.3543 0.1500 16336TIP3 H1 5582 2.661 5.355 12.058 -1.7532 -0.1755 -0.0861 16336TIP3 H2 5583 2.691 5.457 11.950 -1.3049 -0.3784 -0.1554 16337TIP3 OH2 5584 10.494 7.695 0.638 -0.4566 -0.3132 0.0641 16337TIP3 H1 5585 10.543 7.653 0.710 -1.4136 -3.2276 -0.8462 16337TIP3 H2 5586 10.438 7.759 0.682 -0.3176 -1.3304 1.8276 16338TIP3 OH2 5587 3.720 9.591 11.798 0.0298 -0.3379 0.0794 16338TIP3 H1 5588 3.657 9.621 11.733 0.6965 1.3063 0.1515 16338TIP3 H2 5589 3.770 9.669 11.822 1.8174 -1.4922 0.3468 16339TIP3 OH2 5590 7.572 7.710 2.350 -0.6230 0.3656 -0.2948 16339TIP3 H1 5591 7.478 7.705 2.338 -0.4379 1.0218 -2.3696 16339TIP3 H2 5592 7.603 7.619 2.341 -1.0676 0.1001 0.7518 16340TIP3 OH2 5593 9.479 6.130 12.443 0.0160 0.5955 -0.2938 16340TIP3 H1 5594 9.408 6.111 12.381 -1.1110 1.4409 0.6909 16340TIP3 H2 5595 9.554 6.081 12.409 -1.4308 -1.5840 -0.5023 16341TIP3 OH2 5596 7.945 6.318 1.203 -1.0629 1.0768 -0.6319 16341TIP3 H1 5597 7.854 6.288 1.200 -0.0671 -2.4391 -0.9914 16341TIP3 H2 5598 7.992 6.257 1.145 2.0082 0.5495 2.0702 16342TIP3 OH2 5599 6.668 5.557 10.396 -0.3419 0.0305 -0.4027 16342TIP3 H1 5600 6.606 5.493 10.362 -0.8452 -0.1469 0.7981 16342TIP3 H2 5601 6.709 5.513 10.470 -1.6859 1.5244 1.3274 16343TIP3 OH2 5602 3.229 0.553 5.135 -0.5579 0.3000 0.7394 16343TIP3 H1 5603 3.203 0.545 5.227 -0.7076 -2.0460 0.5454 16343TIP3 H2 5604 3.322 0.532 5.134 -0.8075 -0.8831 0.2460 16344TIP3 OH2 5605 2.177 0.408 10.841 -0.1453 -0.3175 0.5614 16344TIP3 H1 5606 2.112 0.377 10.904 -0.2552 -0.8240 0.2098 16344TIP3 H2 5607 2.252 0.350 10.854 -0.7282 -1.4651 -0.8154 16345TIP3 OH2 5608 8.582 9.233 0.965 -0.1984 -0.5075 0.0213 16345TIP3 H1 5609 8.666 9.188 0.974 -0.4192 -0.7086 1.3120 16345TIP3 H2 5610 8.541 9.192 0.889 0.7647 -0.5681 -0.4842 16346TIP3 OH2 5611 2.024 5.985 9.955 0.4851 -0.2856 -0.3571 16346TIP3 H1 5612 2.094 6.050 9.960 2.0016 -1.9167 1.4356 16346TIP3 H2 5613 1.944 6.036 9.946 1.7599 1.7296 -0.8955 16347TIP3 OH2 5614 1.518 8.176 4.163 -0.0931 0.2902 -0.2855 16347TIP3 H1 5615 1.529 8.175 4.258 -0.3202 2.2804 -0.2034 16347TIP3 H2 5616 1.458 8.248 4.146 -0.2293 -0.1639 -1.9330 16348TIP3 OH2 5617 9.607 1.250 1.318 -0.2944 0.0609 0.0506 16348TIP3 H1 5618 9.700 1.228 1.317 -0.4087 -0.4171 -0.2998 16348TIP3 H2 5619 9.576 1.229 1.230 -1.1235 -1.5673 0.6812 16349TIP3 OH2 5620 3.202 9.792 12.121 -0.0704 0.4433 -0.6907 16349TIP3 H1 5621 3.186 9.698 12.117 0.1397 0.4559 -2.1052 16349TIP3 H2 5622 3.284 9.800 12.171 -0.4502 -0.0684 0.0324 16350TIP3 OH2 5623 7.844 1.381 2.488 0.6025 -0.0340 -0.0311 16350TIP3 H1 5624 7.913 1.423 2.540 -1.8859 0.5387 3.1973 16350TIP3 H2 5625 7.833 1.437 2.412 -0.0683 3.3165 2.2821 16351TIP3 OH2 5626 4.977 11.064 2.859 -0.3778 0.5402 -0.1207 16351TIP3 H1 5627 5.055 11.025 2.819 -1.7045 -0.6440 -1.7063 16351TIP3 H2 5628 4.998 11.157 2.866 1.8728 0.0173 1.2760 16352TIP3 OH2 5629 9.964 9.011 10.316 0.3555 0.1396 -0.0198 16352TIP3 H1 5630 9.896 9.006 10.248 -1.5459 -1.4162 1.8435 16352TIP3 H2 5631 9.994 8.921 10.326 2.2091 0.7021 -0.2657 16353TIP3 OH2 5632 8.327 9.016 11.181 -0.1109 0.1145 -0.1202 16353TIP3 H1 5633 8.258 8.960 11.218 0.5662 0.2437 1.4297 16353TIP3 H2 5634 8.313 9.101 11.222 0.7829 0.2218 -0.0221 16354TIP3 OH2 5635 0.656 2.423 4.621 -0.0757 0.3800 -0.1413 16354TIP3 H1 5636 0.751 2.429 4.615 -0.2510 3.0638 -1.6441 16354TIP3 H2 5637 0.640 2.378 4.704 2.4661 -0.7317 -0.1641 16355TIP3 OH2 5638 10.733 7.506 13.377 0.2507 0.0514 0.3364 16355TIP3 H1 5639 10.800 7.502 13.309 -0.8893 0.0521 -0.8209 16355TIP3 H2 5640 10.681 7.426 13.365 -0.6793 0.6287 0.4332 16356TIP3 OH2 5641 2.147 9.956 9.810 0.1155 -0.3675 -0.1501 16356TIP3 H1 5642 2.105 10.040 9.828 -2.1205 -1.2596 -0.8609 16356TIP3 H2 5643 2.167 9.920 9.897 0.3624 0.5520 0.1793 16357TIP3 OH2 5644 0.199 9.700 10.705 -0.0882 -0.2699 0.1108 16357TIP3 H1 5645 0.134 9.769 10.695 -0.6418 -0.7270 0.5211 16357TIP3 H2 5646 0.231 9.685 10.616 -2.0110 -1.4552 -0.4308 16358TIP3 OH2 5647 3.539 11.374 2.332 0.0128 -0.2351 0.2657 16358TIP3 H1 5648 3.509 11.335 2.250 -2.1325 2.2503 -0.2577 16358TIP3 H2 5649 3.622 11.416 2.310 -0.6187 0.5401 -0.7224 16359TIP3 OH2 5650 6.081 6.560 3.483 0.1194 -0.2984 -0.2948 16359TIP3 H1 5651 6.146 6.623 3.451 -0.0966 -0.8252 -1.8512 16359TIP3 H2 5652 6.109 6.476 3.447 -1.2873 -0.5719 -0.8450 16360TIP3 OH2 5653 6.209 7.874 11.666 -0.3041 0.0423 0.3889 16360TIP3 H1 5654 6.291 7.868 11.616 -0.9031 1.5032 -0.8220 16360TIP3 H2 5655 6.154 7.933 11.615 -0.5798 2.5267 3.2804 16361TIP3 OH2 5656 9.399 9.397 12.288 0.0708 -0.0732 0.3426 16361TIP3 H1 5657 9.373 9.347 12.211 -2.1320 -0.9486 1.5543 16361TIP3 H2 5658 9.374 9.487 12.268 -2.8196 -0.6604 0.8837 16362TIP3 OH2 5659 9.242 7.833 2.934 -0.0114 -0.3010 -0.1434 16362TIP3 H1 5660 9.174 7.899 2.920 -0.7819 -0.8664 0.8511 16362TIP3 H2 5661 9.205 7.752 2.898 0.1780 -0.5871 0.2985 16363TIP3 OH2 5662 4.990 4.607 11.454 -0.1833 -0.4701 -0.4711 16363TIP3 H1 5663 5.053 4.672 11.486 -2.0015 1.0958 0.1754 16363TIP3 H2 5664 5.031 4.569 11.377 2.1404 -0.5773 0.7492 16364TIP3 OH2 5665 9.647 9.221 13.229 -0.4085 0.4099 0.3462 16364TIP3 H1 5666 9.590 9.295 13.251 -1.8438 0.0353 -1.7400 16364TIP3 H2 5667 9.624 9.153 13.291 -2.6095 0.1419 -0.6655 16365TIP3 OH2 5668 8.792 5.590 9.528 0.3713 0.1354 -0.3054 16365TIP3 H1 5669 8.780 5.661 9.465 -0.1538 -1.0138 -1.5113 16365TIP3 H2 5670 8.713 5.538 9.523 0.6179 -0.3870 0.8046 16366TIP3 OH2 5671 0.854 0.338 2.816 0.3235 0.3850 -0.1354 16366TIP3 H1 5672 0.772 0.381 2.793 -0.1904 -1.6767 -2.6040 16366TIP3 H2 5673 0.831 0.276 2.884 -0.6981 -1.4876 -2.0540 16367TIP3 OH2 5674 7.548 1.069 10.900 -0.1306 0.8463 -0.1935 16367TIP3 H1 5675 7.503 1.002 10.952 -0.6356 2.3161 1.3538 16367TIP3 H2 5676 7.549 1.034 10.811 0.9523 -1.8846 0.7795 16368TIP3 OH2 5677 8.779 3.493 9.366 -0.2797 -0.0255 -0.5491 16368TIP3 H1 5678 8.728 3.435 9.423 -0.1811 1.2530 0.9137 16368TIP3 H2 5679 8.868 3.460 9.371 0.2292 1.4530 2.0849 16369TIP3 OH2 5680 1.680 9.816 2.576 -0.2009 0.4152 -0.1303 16369TIP3 H1 5681 1.684 9.897 2.627 -1.7617 0.6632 -0.3729 16369TIP3 H2 5682 1.592 9.782 2.591 0.0769 -0.6936 -0.8808 16370TIP3 OH2 5683 1.905 8.294 12.184 0.4094 0.0440 0.0318 16370TIP3 H1 5684 1.946 8.230 12.242 0.5899 0.4803 0.3922 16370TIP3 H2 5685 1.945 8.277 12.098 -2.3867 -2.9532 -0.8500 16371TIP3 OH2 5686 6.940 7.620 11.315 0.4791 0.2115 -0.4518 16371TIP3 H1 5687 6.935 7.626 11.219 -2.2219 -0.1356 -0.3913 16371TIP3 H2 5688 6.901 7.535 11.336 0.4589 0.5534 1.0168 16372TIP3 OH2 5689 3.333 5.966 8.963 0.1153 0.3303 -0.5099 16372TIP3 H1 5690 3.354 6.057 8.983 -2.0238 1.0348 -1.1837 16372TIP3 H2 5691 3.244 5.954 8.996 0.5044 -1.6690 -0.0341 16373TIP3 OH2 5692 8.613 1.051 9.494 -0.1429 0.1264 -0.3250 16373TIP3 H1 5693 8.689 1.104 9.471 -1.0918 0.8631 -1.9517 16373TIP3 H2 5694 8.559 1.108 9.548 0.2574 -0.2572 0.4901 16374TIP3 OH2 5695 7.252 8.966 9.591 0.3851 0.0937 -1.1031 16374TIP3 H1 5696 7.166 8.949 9.631 0.1979 1.6547 -0.7941 16374TIP3 H2 5697 7.261 8.897 9.526 0.7643 -2.6476 1.6286 16375TIP3 OH2 5698 11.596 7.968 10.295 0.2384 0.1135 0.0500 16375TIP3 H1 5699 11.639 7.893 10.337 0.1894 0.0860 0.0515 16375TIP3 H2 5700 11.503 7.943 10.291 0.0641 0.5994 0.9728 16376TIP3 OH2 5701 1.618 10.770 2.377 -0.2549 -0.4401 -0.2178 16376TIP3 H1 5702 1.690 10.754 2.438 -0.3556 0.1451 0.0678 16376TIP3 H2 5703 1.656 10.758 2.290 0.4735 0.9010 -0.1099 16377TIP3 OH2 5704 8.104 10.975 0.639 0.0351 -0.4379 0.5180 16377TIP3 H1 5705 8.039 11.045 0.637 0.8536 0.3206 -0.2776 16377TIP3 H2 5706 8.102 10.943 0.729 -0.6287 0.3493 0.7904 16378TIP3 OH2 5707 7.597 0.868 9.882 -0.1381 0.8073 -0.4386 16378TIP3 H1 5708 7.628 0.947 9.926 -1.2853 0.4154 1.1475 16378TIP3 H2 5709 7.533 0.900 9.819 -0.1501 1.1917 -0.2360 16379TIP3 OH2 5710 1.315 0.928 11.682 0.2648 0.5313 0.2831 16379TIP3 H1 5711 1.256 0.964 11.616 0.6320 0.0724 -0.3067 16379TIP3 H2 5712 1.258 0.907 11.757 -0.6970 -1.7709 -0.9836 16380TIP3 OH2 5713 5.933 3.345 0.129 0.4367 0.2449 0.7022 16380TIP3 H1 5714 6.019 3.386 0.135 1.1070 -0.9034 -0.6499 16380TIP3 H2 5715 5.946 3.257 0.165 -0.2437 0.1446 0.7195 16381TIP3 OH2 5716 6.744 0.902 1.138 0.5907 -0.4621 -0.4776 16381TIP3 H1 5717 6.821 0.930 1.187 -1.0877 0.7913 1.6644 16381TIP3 H2 5718 6.727 0.813 1.167 -0.5789 0.3701 1.7180 16382TIP3 OH2 5719 9.992 5.785 8.960 0.3578 -0.8695 -0.6905 16382TIP3 H1 5720 9.916 5.776 9.017 0.6865 1.0947 0.1178 16382TIP3 H2 5721 9.962 5.840 8.888 1.4360 1.5488 0.6015 16383TIP3 OH2 5722 7.473 5.028 3.409 -0.2417 -0.6292 0.1501 16383TIP3 H1 5723 7.440 5.028 3.499 0.9189 0.5490 0.6164 16383TIP3 H2 5724 7.511 4.941 3.397 0.8060 -0.3588 1.3045 16384TIP3 OH2 5725 9.780 0.258 1.173 -0.6266 0.4782 -0.2650 16384TIP3 H1 5726 9.848 0.279 1.108 -0.2906 -1.2546 -0.5112 16384TIP3 H2 5727 9.700 0.247 1.121 -0.5541 0.0127 -0.2796 16385TIP3 OH2 5728 9.304 5.724 2.281 -0.8232 -0.4350 0.1838 16385TIP3 H1 5729 9.249 5.781 2.226 -2.7394 -1.0346 1.3717 16385TIP3 H2 5730 9.262 5.639 2.276 0.8199 -1.2835 0.1052 16386TIP3 OH2 5731 6.894 9.096 0.646 0.0863 -0.6733 -0.0220 16386TIP3 H1 5732 6.907 9.157 0.573 0.7920 -0.8208 -0.0273 16386TIP3 H2 5733 6.880 9.152 0.722 -0.4405 -0.5166 -0.2300 16387TIP3 OH2 5734 8.947 5.632 12.264 0.0051 -0.1614 -0.2900 16387TIP3 H1 5735 8.993 5.707 12.302 0.4847 0.0729 -1.3027 16387TIP3 H2 5736 8.992 5.555 12.301 1.0054 0.0649 -0.9913 16388TIP3 OH2 5737 2.044 11.479 10.075 0.0731 0.3944 -0.0329 16388TIP3 H1 5738 2.130 11.519 10.063 1.2137 -1.2414 2.0804 16388TIP3 H2 5739 2.043 11.406 10.013 0.8163 -0.4423 0.9195 16389TIP3 OH2 5740 11.173 5.697 2.371 0.0841 -0.3202 -0.5660 16389TIP3 H1 5741 11.165 5.686 2.276 -1.2853 -0.4709 -0.4433 16389TIP3 H2 5742 11.089 5.670 2.406 0.7322 -0.7340 0.7495 16390TIP3 OH2 5743 1.972 7.502 1.694 0.0101 -0.6884 0.7059 16390TIP3 H1 5744 1.917 7.564 1.644 -1.7611 -3.4717 -1.0623 16390TIP3 H2 5745 1.963 7.530 1.785 -0.7466 1.5832 0.0071 16391TIP3 OH2 5746 10.585 0.871 10.568 0.0077 -0.2526 -0.1761 16391TIP3 H1 5747 10.501 0.913 10.548 -0.8414 -1.2146 1.1969 16391TIP3 H2 5748 10.596 0.882 10.662 2.1203 1.0119 -0.4878 16392TIP3 OH2 5749 1.011 1.834 12.016 -0.1552 0.1232 -0.2402 16392TIP3 H1 5750 1.074 1.837 12.088 -1.7115 0.9991 1.1392 16392TIP3 H2 5751 1.050 1.890 11.949 2.1938 -2.1236 -0.9191 16393TIP3 OH2 5752 1.215 10.863 3.620 0.2017 0.2907 -0.9486 16393TIP3 H1 5753 1.227 10.944 3.670 0.0113 0.1751 -0.7143 16393TIP3 H2 5754 1.295 10.813 3.635 -1.5993 -1.7966 3.0271 16394TIP3 OH2 5755 5.122 0.200 10.719 0.4228 -0.0796 -0.3288 16394TIP3 H1 5756 5.200 0.162 10.678 0.3157 -0.3265 -0.3047 16394TIP3 H2 5757 5.054 0.193 10.652 0.6454 0.9662 -0.6815 16395TIP3 OH2 5758 11.460 10.827 2.348 -0.1455 -0.4944 0.0285 16395TIP3 H1 5759 11.390 10.889 2.328 -0.1272 -0.6483 -0.5326 16395TIP3 H2 5760 11.427 10.743 2.318 -0.0200 -0.6953 0.4471 16396TIP3 OH2 5761 9.814 5.930 10.211 0.4010 0.7218 -0.2963 16396TIP3 H1 5762 9.738 5.881 10.242 0.7566 0.0813 -0.4160 16396TIP3 H2 5763 9.855 5.872 10.147 0.5250 1.4068 -0.8492 16397TIP3 OH2 5764 3.140 11.062 0.059 -0.0239 -0.4963 -0.3185 16397TIP3 H1 5765 3.092 11.144 0.050 0.3338 -0.3193 -0.6187 16397TIP3 H2 5766 3.191 11.054 -0.022 1.6066 0.0716 0.6060 16398TIP3 OH2 5767 1.608 9.892 0.039 0.6609 -0.2127 0.2489 16398TIP3 H1 5768 1.638 9.953 -0.028 -0.7401 -0.5432 -0.7073 16398TIP3 H2 5769 1.672 9.901 0.110 1.5110 0.9931 -0.6407 16399TIP3 OH2 5770 9.692 10.082 10.137 0.2953 -0.6660 -0.9511 16399TIP3 H1 5771 9.654 10.098 10.051 1.8132 1.1052 -1.3471 16399TIP3 H2 5772 9.617 10.079 10.196 -0.5869 4.1285 -1.4692 16400TIP3 OH2 5773 11.246 11.470 10.746 0.3192 -0.3989 -0.0290 16400TIP3 H1 5774 11.189 11.393 10.735 0.0982 -0.0769 -1.3642 16400TIP3 H2 5775 11.255 11.505 10.657 4.3221 -1.6176 -0.2664 16401TIP3 OH2 5776 2.360 3.641 11.823 -0.1416 -0.3055 -0.2565 16401TIP3 H1 5777 2.396 3.720 11.783 0.2515 -0.2055 0.2865 16401TIP3 H2 5778 2.272 3.666 11.850 -0.2544 -0.2480 -0.6591 16402TIP3 OH2 5779 11.251 3.728 0.625 0.0121 0.3748 0.6722 16402TIP3 H1 5780 11.259 3.743 0.531 -1.8254 -1.4044 0.1426 16402TIP3 H2 5781 11.334 3.759 0.662 1.0396 0.5407 -1.6033 16403TIP3 OH2 5782 9.185 3.189 12.274 -0.2770 0.3919 -0.3772 16403TIP3 H1 5783 9.172 3.272 12.228 2.4911 0.3499 -1.4565 16403TIP3 H2 5784 9.217 3.214 12.361 1.4576 0.5420 -1.0122 16404TIP3 OH2 5785 10.150 0.917 9.024 0.3404 0.2071 0.2298 16404TIP3 H1 5786 10.209 0.992 9.014 -0.0008 0.3748 -0.5478 16404TIP3 H2 5787 10.130 0.890 8.935 -2.0627 1.1799 0.4053 16405TIP3 OH2 5788 10.646 7.748 12.488 -0.6116 -0.0144 -0.3413 16405TIP3 H1 5789 10.737 7.769 12.506 -0.6169 -1.4359 1.5987 16405TIP3 H2 5790 10.598 7.827 12.510 0.2088 1.2406 -2.7205 16406TIP3 OH2 5791 5.014 7.631 12.023 1.0076 -0.3876 0.2265 16406TIP3 H1 5792 5.020 7.580 12.103 0.5365 0.9002 1.1160 16406TIP3 H2 5793 4.991 7.720 12.052 -0.7171 -0.2221 -1.4171 16407TIP3 OH2 5794 7.351 5.765 8.940 0.2642 -0.4061 -0.3930 16407TIP3 H1 5795 7.264 5.727 8.947 0.1245 -0.3899 -1.7786 16407TIP3 H2 5796 7.408 5.704 8.985 -0.3486 -0.8426 -0.2035 16408TIP3 OH2 5797 10.178 8.718 10.672 0.1239 -0.0120 0.1856 16408TIP3 H1 5798 10.237 8.748 10.603 1.0785 -1.4528 0.3317 16408TIP3 H2 5799 10.236 8.699 10.746 -0.9199 1.8853 1.5739 16409TIP3 OH2 5800 0.640 8.141 0.545 -0.3554 0.2008 -0.7852 16409TIP3 H1 5801 0.694 8.131 0.466 0.8785 -1.1645 0.1775 16409TIP3 H2 5802 0.555 8.107 0.519 0.1532 -0.6275 -1.4438 16410TIP3 OH2 5803 5.415 4.697 11.173 -0.3627 -0.2801 -0.1549 16410TIP3 H1 5804 5.343 4.757 11.155 0.2498 0.2982 -0.7617 16410TIP3 H2 5805 5.447 4.723 11.259 0.1909 0.5870 -0.6069 16411TIP3 OH2 5806 7.677 6.008 10.225 0.5509 0.4331 0.1939 16411TIP3 H1 5807 7.741 6.007 10.153 0.8158 -0.3448 0.4316 16411TIP3 H2 5808 7.607 5.950 10.195 -0.3386 1.7169 -0.3083 16412TIP3 OH2 5809 8.133 2.762 2.302 0.4097 -0.9187 -0.0575 16412TIP3 H1 5810 8.204 2.815 2.336 0.5912 -1.0652 -0.2042 16412TIP3 H2 5811 8.072 2.824 2.262 -0.2532 -0.6501 1.3084 16413TIP3 OH2 5812 1.551 10.127 2.120 -0.2712 0.7790 0.5272 16413TIP3 H1 5813 1.557 10.056 2.185 2.7135 0.1864 -0.2541 16413TIP3 H2 5814 1.642 10.143 2.093 -1.3225 0.9662 -3.5215 16414TIP3 OH2 5815 0.069 6.618 1.710 -0.3216 -0.3307 -0.2675 16414TIP3 H1 5816 0.043 6.630 1.619 -1.9007 0.8308 0.2780 16414TIP3 H2 5817 0.032 6.534 1.735 -1.1659 0.0162 -0.3136 16415TIP3 OH2 5818 7.744 4.514 11.356 -0.6148 0.7351 -0.2440 16415TIP3 H1 5819 7.726 4.431 11.401 -0.9137 1.0540 0.2368 16415TIP3 H2 5820 7.668 4.568 11.375 0.2471 1.6435 0.6935 16416TIP3 OH2 5821 1.659 5.715 12.732 0.0596 -0.0382 -0.1428 16416TIP3 H1 5822 1.588 5.654 12.753 -0.2151 0.2530 -0.2130 16416TIP3 H2 5823 1.697 5.680 12.652 -0.4121 0.1452 -0.4550 16417TIP3 OH2 5824 1.524 8.720 11.041 -0.5375 0.2564 -0.9632 16417TIP3 H1 5825 1.535 8.815 11.045 -0.8968 0.2732 2.3181 16417TIP3 H2 5826 1.500 8.695 11.131 2.2892 -3.2835 -0.9793 16418TIP3 OH2 5827 3.684 8.621 10.007 0.5897 -0.4632 0.0074 16418TIP3 H1 5828 3.645 8.705 10.030 -0.4868 -1.0157 0.2378 16418TIP3 H2 5829 3.614 8.558 10.018 1.5856 -1.5151 0.6283 16419TIP3 OH2 5830 9.912 4.337 0.382 0.0185 0.2874 0.4314 16419TIP3 H1 5831 9.924 4.271 0.450 -0.2716 0.3084 0.5076 16419TIP3 H2 5832 9.941 4.418 0.422 0.8011 0.1368 0.1855 16420TIP3 OH2 5833 9.925 8.184 12.337 0.3026 -0.1032 0.0658 16420TIP3 H1 5834 10.018 8.183 12.315 0.3863 -2.0442 0.3029 16420TIP3 H2 5835 9.880 8.160 12.256 0.0910 -0.1821 0.2043 16421TIP3 OH2 5836 6.135 4.986 10.501 -0.1693 -0.0749 -0.4169 16421TIP3 H1 5837 6.167 4.912 10.551 0.5399 0.4830 -0.0237 16421TIP3 H2 5838 6.051 5.008 10.540 0.3725 0.3486 0.5339 16422TIP3 OH2 5839 9.228 8.541 12.184 -0.2667 -0.1933 0.3341 16422TIP3 H1 5840 9.156 8.541 12.121 1.7918 -0.6510 -2.1873 16422TIP3 H2 5841 9.237 8.450 12.211 -0.9453 -0.0499 1.0610 16423TIP3 OH2 5842 4.422 10.689 4.716 0.1680 -0.8702 0.5067 16423TIP3 H1 5843 4.343 10.743 4.722 1.1342 0.6763 -0.0339 16423TIP3 H2 5844 4.429 10.666 4.623 1.2628 0.4884 0.2220 16424TIP3 OH2 5845 1.901 9.446 9.389 -0.3519 0.0008 -0.3217 16424TIP3 H1 5846 1.924 9.422 9.478 -2.6088 0.7966 0.5553 16424TIP3 H2 5847 1.905 9.364 9.340 0.0760 -0.6105 0.7050 16425TIP3 OH2 5848 10.765 7.818 8.170 0.1941 0.1953 -0.3821 16425TIP3 H1 5849 10.672 7.840 8.175 -0.0097 -0.6254 -0.3706 16425TIP3 H2 5850 10.778 7.755 8.241 1.0431 1.2446 0.4251 16426TIP3 OH2 5851 2.818 6.988 4.497 0.8499 -0.2779 0.0256 16426TIP3 H1 5852 2.836 6.933 4.574 0.5437 -0.5244 -0.0765 16426TIP3 H2 5853 2.865 7.069 4.514 -0.9749 0.5441 1.5184 16427TIP3 OH2 5854 11.641 8.485 10.988 0.0447 0.5702 0.5632 16427TIP3 H1 5855 11.585 8.543 10.937 -2.1885 -0.4956 1.6485 16427TIP3 H2 5856 11.603 8.398 10.975 0.8571 -0.0454 2.1184 16428TIP3 OH2 5857 8.370 2.438 2.502 -0.3827 -0.0573 -0.3155 16428TIP3 H1 5858 8.317 2.472 2.430 -0.6012 -1.6058 -0.9149 16428TIP3 H2 5859 8.323 2.360 2.532 -0.1066 0.3449 1.2891 16429TIP3 OH2 5860 8.324 8.666 12.546 0.6841 -0.0152 -0.1636 16429TIP3 H1 5861 8.400 8.656 12.489 0.5726 0.1034 -0.3373 16429TIP3 H2 5862 8.355 8.640 12.632 0.6146 -1.0847 -0.4437 16430TIP3 OH2 5863 0.633 2.652 0.278 -0.3783 0.7446 0.3662 16430TIP3 H1 5864 0.717 2.609 0.266 -0.6526 -0.5341 2.4415 16430TIP3 H2 5865 0.653 2.745 0.283 0.7558 0.5406 -0.1884 16431TIP3 OH2 5866 6.616 9.331 5.268 0.3170 -0.0949 0.2192 16431TIP3 H1 5867 6.704 9.339 5.229 -0.4985 1.1640 -1.4873 16431TIP3 H2 5868 6.624 9.373 5.354 1.2772 0.3957 -0.0968 16432TIP3 OH2 5869 10.326 10.294 4.012 0.2174 -0.3169 -0.1660 16432TIP3 H1 5870 10.416 10.267 3.994 1.2439 2.5397 0.1922 16432TIP3 H2 5871 10.287 10.306 3.926 -0.2414 -2.5609 -0.3403 16433TIP3 OH2 5872 10.506 3.131 0.635 0.7779 -0.5388 -1.1079 16433TIP3 H1 5873 10.466 3.074 0.701 -0.4399 -0.1736 -1.4900 16433TIP3 H2 5874 10.586 3.163 0.676 0.2802 -0.6869 0.0211 16434TIP3 OH2 5875 5.524 6.023 0.906 -0.3229 -0.2903 -0.1052 16434TIP3 H1 5876 5.476 5.941 0.896 -0.1565 -0.4168 0.1172 16434TIP3 H2 5877 5.616 5.996 0.913 -0.4615 -0.3044 2.5164 16435TIP3 OH2 5878 4.338 4.395 0.028 -0.1950 -0.0497 0.1708 16435TIP3 H1 5879 4.377 4.482 0.028 -1.3893 0.5463 -1.5887 16435TIP3 H2 5880 4.412 4.335 0.037 0.7967 1.1143 -0.0055 16436TIP3 OH2 5881 5.734 1.834 9.468 0.3708 -0.4239 -0.0146 16436TIP3 H1 5882 5.647 1.835 9.427 -0.0854 -0.5030 0.9219 16436TIP3 H2 5883 5.795 1.846 9.395 -0.4573 0.5100 -0.5807 16437TIP3 OH2 5884 10.834 1.183 10.831 -0.1158 -0.2535 -0.0429 16437TIP3 H1 5885 10.920 1.160 10.866 -0.2077 0.7255 0.8647 16437TIP3 H2 5886 10.833 1.145 10.743 1.3280 -0.0783 -0.1538 16438TIP3 OH2 5887 0.777 11.201 1.000 0.5239 -0.3568 -0.2128 16438TIP3 H1 5888 0.814 11.277 1.045 1.7647 -1.7704 1.3017 16438TIP3 H2 5889 0.847 11.171 0.942 -0.8266 1.0377 -2.7448 16439TIP3 OH2 5890 10.641 0.505 13.096 -0.1309 -0.0141 -0.3209 16439TIP3 H1 5891 10.667 0.487 13.005 -1.7600 0.4824 -0.9161 16439TIP3 H2 5892 10.720 0.486 13.147 0.7315 -0.6164 -1.7956 16440TIP3 OH2 5893 8.761 10.365 12.326 -1.1782 0.2819 -0.2975 16440TIP3 H1 5894 8.821 10.379 12.253 0.0193 -1.5153 0.2559 16440TIP3 H2 5895 8.677 10.346 12.285 -1.5668 3.2068 -1.0870 16441TIP3 OH2 5896 9.161 3.059 1.424 -0.4842 -0.6797 0.3447 16441TIP3 H1 5897 9.172 2.984 1.367 0.3077 0.3590 -0.9123 16441TIP3 H2 5898 9.250 3.092 1.438 -0.9492 1.2575 -0.8787 16442TIP3 OH2 5899 9.809 8.930 11.498 0.4317 0.5887 0.4458 16442TIP3 H1 5900 9.860 8.904 11.421 -0.5474 2.3066 -0.8593 16442TIP3 H2 5901 9.784 8.848 11.539 -1.5620 -0.5968 -2.8048 16443TIP3 OH2 5902 0.995 5.824 9.927 0.0083 0.2184 -0.4446 16443TIP3 H1 5903 1.039 5.819 10.011 1.1085 1.1784 -0.9355 16443TIP3 H2 5904 1.044 5.765 9.870 -1.6674 -1.6476 -0.0699 16444TIP3 OH2 5905 7.125 8.279 3.921 0.3018 -0.3577 0.4456 16444TIP3 H1 5906 7.202 8.320 3.961 -1.3889 1.6982 1.8152 16444TIP3 H2 5907 7.091 8.345 3.861 -0.3959 -1.2500 -0.1693 16445TIP3 OH2 5908 2.121 6.887 9.698 0.1156 -0.5139 0.0985 16445TIP3 H1 5909 2.210 6.895 9.664 -0.5295 1.0591 -1.3598 16445TIP3 H2 5910 2.110 6.961 9.757 -0.4238 -0.3276 -0.2220 16446TIP3 OH2 5911 6.482 0.913 11.029 0.9295 -0.3744 -0.6021 16446TIP3 H1 5912 6.547 0.865 11.081 -0.2843 -1.2620 0.1367 16446TIP3 H2 5913 6.451 0.850 10.964 1.0965 0.1766 -1.2320 16447TIP3 OH2 5914 1.939 2.857 9.202 0.4851 0.1365 0.0854 16447TIP3 H1 5915 2.000 2.929 9.217 -0.4925 0.9029 0.5097 16447TIP3 H2 5916 1.982 2.802 9.136 1.4532 0.8537 0.0985 16448TIP3 OH2 5917 2.498 3.850 9.593 0.8265 -0.3684 -0.6481 16448TIP3 H1 5918 2.526 3.867 9.503 -1.8302 -1.6583 -1.8332 16448TIP3 H2 5919 2.536 3.764 9.614 1.3537 -0.1190 -0.5816 16449TIP3 OH2 5920 5.305 3.561 10.655 0.3332 0.3978 -0.5270 16449TIP3 H1 5921 5.241 3.490 10.656 0.1155 0.5898 0.0453 16449TIP3 H2 5922 5.360 3.545 10.732 -0.5509 1.5634 0.3957 16450TIP3 OH2 5923 2.858 2.502 3.316 0.1894 0.3409 -0.1117 16450TIP3 H1 5924 2.875 2.458 3.233 1.1013 -0.2426 0.3642 16450TIP3 H2 5925 2.920 2.574 3.318 0.0067 0.4954 -0.0413 16451TIP3 OH2 5926 3.595 1.715 9.888 0.9601 0.2442 0.2748 16451TIP3 H1 5927 3.632 1.777 9.825 -0.8434 -0.2316 -1.3566 16451TIP3 H2 5928 3.529 1.767 9.936 -2.4603 -0.7596 -2.8591 16452TIP3 OH2 5929 3.034 5.530 4.163 -0.2201 -0.6721 0.1712 16452TIP3 H1 5930 3.124 5.554 4.142 -0.5945 0.1830 -0.5289 16452TIP3 H2 5931 3.002 5.484 4.085 -0.9215 0.5816 -0.3204 16453TIP3 OH2 5932 0.820 2.638 12.701 -0.4739 0.3546 -0.2674 16453TIP3 H1 5933 0.725 2.639 12.690 -0.2855 0.8577 -2.1336 16453TIP3 H2 5934 0.837 2.704 12.769 -1.4120 0.7553 -0.4138 16454TIP3 OH2 5935 11.460 6.636 12.188 0.0052 0.4109 -0.2854 16454TIP3 H1 5936 11.410 6.716 12.172 -1.1722 -0.2230 0.1060 16454TIP3 H2 5937 11.415 6.568 12.138 -0.5359 -0.4963 1.3303 16455TIP3 OH2 5938 8.815 3.968 8.886 -0.2205 -0.2388 -0.6155 16455TIP3 H1 5939 8.760 3.896 8.916 0.5473 -0.4260 0.4144 16455TIP3 H2 5940 8.887 3.926 8.839 0.0008 -0.1175 -0.3873 16456TIP3 OH2 5941 3.876 1.339 12.662 -0.6164 -0.5258 0.0903 16456TIP3 H1 5942 3.802 1.279 12.657 -0.9668 -0.0800 -0.1691 16456TIP3 H2 5943 3.951 1.283 12.682 -0.3080 -1.5745 -3.2623 16457TIP3 OH2 5944 0.128 6.429 11.922 0.3054 0.3232 0.0767 16457TIP3 H1 5945 0.173 6.365 11.976 1.0232 -0.5487 -1.4861 16457TIP3 H2 5946 0.047 6.385 11.895 1.1003 -0.2362 -1.5315 16458TIP3 OH2 5947 9.206 10.455 8.743 -0.2351 -0.1746 0.5148 16458TIP3 H1 5948 9.116 10.488 8.743 -0.8908 -1.8548 0.0644 16458TIP3 H2 5949 9.217 10.415 8.656 -0.3446 -3.1854 1.7560 16459TIP3 OH2 5950 8.844 6.607 2.408 0.0598 -0.4229 0.6687 16459TIP3 H1 5951 8.845 6.675 2.475 -0.5732 1.7085 -1.3555 16459TIP3 H2 5952 8.782 6.639 2.342 0.4125 -2.5494 -0.7949 16460TIP3 OH2 5953 11.168 11.136 9.232 -0.1072 -0.4421 0.3716 16460TIP3 H1 5954 11.109 11.204 9.262 0.8539 -0.0268 1.3839 16460TIP3 H2 5955 11.193 11.163 9.143 1.3321 1.3037 1.2509 16461TIP3 OH2 5956 0.314 10.780 12.361 0.0322 -0.6395 -0.1238 16461TIP3 H1 5957 0.242 10.834 12.331 -0.4798 -0.5331 1.2285 16461TIP3 H2 5958 0.368 10.767 12.283 0.2447 1.8998 -0.5070 16462TIP3 OH2 5959 3.260 6.275 0.427 -0.3878 0.2103 -0.3199 16462TIP3 H1 5960 3.249 6.354 0.481 -0.0279 -0.5185 0.8712 16462TIP3 H2 5961 3.344 6.287 0.384 -0.7622 0.8873 -0.8750 16463TIP3 OH2 5962 0.626 1.658 9.722 -0.1483 0.0577 0.3425 16463TIP3 H1 5963 0.689 1.724 9.692 -0.8517 0.5122 -0.1818 16463TIP3 H2 5964 0.553 1.709 9.756 -1.1055 -0.4271 -0.9061 16464TIP3 OH2 5965 10.970 4.728 1.567 -0.0156 0.0611 -0.3020 16464TIP3 H1 5966 10.900 4.773 1.518 0.3101 1.2590 0.2978 16464TIP3 H2 5967 11.040 4.793 1.574 0.0954 -0.2014 1.4297 16465TIP3 OH2 5968 2.487 1.227 11.661 0.0196 0.0113 -0.4036 16465TIP3 H1 5969 2.469 1.134 11.680 0.0314 0.0886 -0.0099 16465TIP3 H2 5970 2.403 1.270 11.673 0.2060 0.1911 0.3012 16466TIP3 OH2 5971 9.017 8.480 1.891 0.5720 0.0366 -0.3201 16466TIP3 H1 5972 8.930 8.507 1.862 -0.0518 -0.6399 0.8859 16466TIP3 H2 5973 9.075 8.508 1.820 -0.2474 2.8903 0.0153 16467TIP3 OH2 5974 10.594 9.486 13.134 -0.0494 0.3061 0.2007 16467TIP3 H1 5975 10.682 9.507 13.165 -0.0822 2.4858 -1.0386 16467TIP3 H2 5976 10.536 9.522 13.201 -0.0216 0.7636 -0.0159 16468TIP3 OH2 5977 5.618 1.739 10.958 -1.0698 -0.1316 -0.3177 16468TIP3 H1 5978 5.648 1.830 10.958 -4.0610 0.9695 -0.6160 16468TIP3 H2 5979 5.664 1.699 11.031 -0.7343 2.0354 0.7532 16469TIP3 OH2 5980 1.150 0.406 4.149 0.1248 -0.1430 -0.2580 16469TIP3 H1 5981 1.056 0.418 4.155 -0.0156 -0.1253 -1.8991 16469TIP3 H2 5982 1.188 0.482 4.193 -0.6775 1.7629 -2.6243 16470TIP3 OH2 5983 3.045 0.153 9.801 0.2751 -0.3983 0.1145 16470TIP3 H1 5984 3.125 0.150 9.854 0.6927 0.4606 -0.4435 16470TIP3 H2 5985 2.974 0.161 9.865 0.7258 -0.0619 0.5823 16471TIP3 OH2 5986 8.114 10.928 11.600 0.2174 0.2801 -0.2561 16471TIP3 H1 5987 8.161 10.928 11.517 -0.3975 -0.6462 -0.6267 16471TIP3 H2 5988 8.174 10.888 11.663 0.6887 0.9948 -0.2497 16472TIP3 OH2 5989 4.545 11.245 0.091 0.0573 0.6117 -0.6287 16472TIP3 H1 5990 4.513 11.254 0.001 -2.1630 2.3620 0.2447 16472TIP3 H2 5991 4.536 11.332 0.129 1.3658 0.0214 1.1817 16473TIP3 OH2 5992 8.556 1.721 4.477 0.1697 -0.4376 -0.3151 16473TIP3 H1 5993 8.618 1.793 4.478 -0.7506 0.4224 -1.5545 16473TIP3 H2 5994 8.531 1.712 4.385 -1.8694 -0.4473 0.1827 16474TIP3 OH2 5995 8.915 1.505 9.442 -0.1202 0.6580 0.1232 16474TIP3 H1 5996 8.825 1.536 9.429 -0.1923 0.5536 0.3572 16474TIP3 H2 5997 8.944 1.477 9.356 -0.4112 0.4317 0.0965 16475TIP3 OH2 5998 10.106 10.662 10.309 0.6102 -0.4368 0.6299 16475TIP3 H1 5999 10.125 10.734 10.249 1.8414 -2.3271 -1.3991 16475TIP3 H2 6000 10.014 10.642 10.294 0.4954 0.1333 0.5570 16476TIP3 OH2 6001 11.025 9.651 11.390 0.0062 0.6631 0.2877 16476TIP3 H1 6002 11.094 9.683 11.448 1.0938 -0.0999 -0.5748 16476TIP3 H2 6003 11.033 9.705 11.311 -0.0797 0.2602 0.0022 16477TIP3 OH2 6004 0.418 0.800 10.281 -0.2391 0.0675 -0.7218 16477TIP3 H1 6005 0.500 0.785 10.233 0.6330 -2.0562 1.2324 16477TIP3 H2 6006 0.351 0.757 10.228 0.5906 -1.6162 -0.4597 16478TIP3 OH2 6007 4.204 9.363 10.803 -0.8835 -0.2305 0.2458 16478TIP3 H1 6008 4.169 9.364 10.892 -0.6228 0.0233 0.3451 16478TIP3 H2 6009 4.212 9.270 10.782 -0.5898 -0.2959 0.6283 16479TIP3 OH2 6010 4.109 8.499 10.739 0.0809 0.5282 0.3472 16479TIP3 H1 6011 4.154 8.534 10.816 -0.4193 0.1425 0.8202 16479TIP3 H2 6012 4.178 8.491 10.673 0.8743 -0.6582 1.2564 16480TIP3 OH2 6013 0.771 8.836 11.924 0.4369 0.1338 0.0866 16480TIP3 H1 6014 0.797 8.926 11.943 0.1314 0.3510 -0.4840 16480TIP3 H2 6015 0.678 8.842 11.902 1.0201 0.1711 -2.8351 16481TIP3 OH2 6016 4.452 7.455 9.345 -0.1839 -0.3285 -0.0113 16481TIP3 H1 6017 4.408 7.512 9.407 0.1404 0.4422 -0.4826 16481TIP3 H2 6018 4.395 7.452 9.269 -0.5970 -1.3001 0.3126 16482TIP3 OH2 6019 6.212 2.491 3.761 -0.3231 -0.0630 -0.5854 16482TIP3 H1 6020 6.176 2.431 3.696 1.2106 -1.0781 -0.5577 16482TIP3 H2 6021 6.304 2.502 3.734 0.2009 -0.0938 1.0941 16483TIP3 OH2 6022 1.218 1.798 10.542 -0.8163 0.3541 0.9779 16483TIP3 H1 6023 1.144 1.742 10.519 -1.1924 0.4725 1.8641 16483TIP3 H2 6024 1.208 1.874 10.484 1.3230 -1.6495 -2.3197 16484TIP3 OH2 6025 8.929 9.666 3.197 0.1681 -0.0917 -0.5733 16484TIP3 H1 6026 8.895 9.742 3.150 1.4202 0.9109 0.1015 16484TIP3 H2 6027 8.872 9.658 3.273 0.3147 0.4465 -0.4060 16485TIP3 OH2 6028 10.063 9.345 3.665 -0.1860 0.0149 0.2287 16485TIP3 H1 6029 10.041 9.368 3.575 0.4050 0.7562 0.2614 16485TIP3 H2 6030 10.049 9.251 3.670 1.9805 -0.4829 -1.3305 16486TIP3 OH2 6031 0.560 7.613 12.527 -0.3762 0.4753 -0.2196 16486TIP3 H1 6032 0.497 7.559 12.576 1.0483 -0.1077 1.0421 16486TIP3 H2 6033 0.530 7.703 12.541 -1.1239 0.1945 0.0659 16487TIP3 OH2 6034 8.280 7.587 8.411 0.4421 -0.0860 -0.3300 16487TIP3 H1 6035 8.332 7.639 8.350 -0.2268 1.2180 0.1761 16487TIP3 H2 6036 8.254 7.649 8.479 0.8566 -1.4205 1.0948 16488TIP3 OH2 6037 10.288 11.565 10.631 -0.4133 0.2641 -0.2436 16488TIP3 H1 6038 10.308 11.589 10.541 0.1871 1.1444 0.1070 16488TIP3 H2 6039 10.202 11.603 10.648 -0.2867 0.5787 -0.2873 16489TIP3 OH2 6040 9.957 10.730 12.636 0.6698 0.4499 -0.3974 16489TIP3 H1 6041 9.978 10.817 12.670 -0.2811 0.3651 0.4718 16489TIP3 H2 6042 9.862 10.721 12.648 0.6821 -0.5350 -0.8760 16490TIP3 OH2 6043 2.298 5.040 0.412 0.1203 -0.4532 0.4725 16490TIP3 H1 6044 2.234 5.074 0.475 0.9149 1.2113 0.4206 16490TIP3 H2 6045 2.379 5.030 0.462 0.6764 0.5903 -0.1880 16491TIP3 OH2 6046 9.981 8.364 3.822 -0.2062 0.3007 -0.6667 16491TIP3 H1 6047 9.912 8.430 3.825 -1.0877 -0.6122 2.4371 16491TIP3 H2 6048 9.935 8.282 3.804 0.2269 -0.1199 0.0793 16492TIP3 OH2 6049 8.876 1.893 11.945 -0.5483 -0.4077 0.0533 16492TIP3 H1 6050 8.958 1.846 11.929 -1.8439 -2.7145 -0.2816 16492TIP3 H2 6051 8.900 1.963 12.006 1.5811 -1.2545 0.2764 16493TIP3 OH2 6052 10.808 8.183 12.858 0.2473 -0.2273 0.5091 16493TIP3 H1 6053 10.805 8.234 12.777 -0.1279 -2.0650 -0.7090 16493TIP3 H2 6054 10.874 8.226 12.912 -1.5037 2.7667 0.5012 16494TIP3 OH2 6055 1.279 4.590 10.047 -0.1779 0.3007 -0.4841 16494TIP3 H1 6056 1.310 4.500 10.038 -1.0534 -0.1740 0.8899 16494TIP3 H2 6057 1.345 4.634 10.100 0.7087 0.7470 -1.9127 16495TIP3 OH2 6058 1.873 0.048 9.308 -0.4464 0.6471 -0.1152 16495TIP3 H1 6059 1.866 0.107 9.233 -1.1801 1.8370 0.8492 16495TIP3 H2 6060 1.964 0.020 9.309 -0.6488 -0.2915 -2.0848 16496TIP3 OH2 6061 4.277 0.046 9.130 0.1607 0.1044 0.1028 16496TIP3 H1 6062 4.372 0.037 9.123 0.0447 -0.7796 -0.3686 16496TIP3 H2 6063 4.241 -0.009 9.061 -0.6890 1.0711 -0.2579 16497TIP3 OH2 6064 4.419 11.404 9.257 -0.4748 0.2718 0.3854 16497TIP3 H1 6065 4.490 11.429 9.197 -0.8607 0.5233 0.0287 16497TIP3 H2 6066 4.456 11.417 9.344 0.2674 -0.5969 0.2170 16498TIP3 OH2 6067 5.341 2.190 11.461 0.0336 -0.1408 -0.0071 16498TIP3 H1 6068 5.433 2.187 11.435 -0.4847 -0.0442 -2.0154 16498TIP3 H2 6069 5.315 2.281 11.446 -0.7436 -0.4840 -0.8120 16499TIP3 OH2 6070 9.070 10.628 9.464 -0.1995 0.1687 -0.1563 16499TIP3 H1 6071 9.009 10.602 9.395 -0.7322 -2.6050 1.2392 16499TIP3 H2 6072 9.153 10.587 9.439 -0.4363 -0.9995 0.8453 16500TIP3 OH2 6073 4.088 1.202 12.772 -0.0350 0.5519 0.1183 16500TIP3 H1 6074 4.099 1.111 12.742 1.2023 0.5950 0.3819 16500TIP3 H2 6075 4.092 1.197 12.867 1.0066 0.9792 0.1097 16501TIP3 OH2 6076 8.716 0.265 1.766 0.3868 -0.1683 0.0493 16501TIP3 H1 6077 8.703 0.177 1.729 0.7635 -0.2570 0.1232 16501TIP3 H2 6078 8.642 0.316 1.732 0.8195 -0.1960 -0.9837 16502TIP3 OH2 6079 9.435 1.433 3.530 -0.5256 0.2840 0.0616 16502TIP3 H1 6080 9.506 1.495 3.514 -0.2009 -0.5620 -2.1296 16502TIP3 H2 6081 9.465 1.351 3.491 -1.5033 -0.9118 1.7016 16503TIP3 OH2 6082 11.426 1.020 12.648 -0.0189 -0.0460 0.3724 16503TIP3 H1 6083 11.335 1.032 12.674 -0.1867 -0.0979 -0.1678 16503TIP3 H2 6084 11.422 0.996 12.555 0.5214 -0.4819 0.4512 16504TIP3 OH2 6085 10.142 2.563 11.804 -0.1450 -0.1209 -0.1741 16504TIP3 H1 6086 10.213 2.624 11.783 -1.9226 2.1049 -0.0482 16504TIP3 H2 6087 10.110 2.593 11.889 0.0703 -2.4153 0.7937 16505TIP3 OH2 6088 9.865 3.268 3.649 -0.1463 0.3132 0.4230 16505TIP3 H1 6089 9.914 3.274 3.731 2.6618 0.2495 -1.1278 16505TIP3 H2 6090 9.848 3.359 3.624 -0.5620 0.3423 0.7949 16506TIP3 OH2 6091 2.934 7.781 2.983 0.2750 0.6022 0.8115 16506TIP3 H1 6092 2.849 7.815 2.956 0.4008 0.5272 0.3219 16506TIP3 H2 6093 2.993 7.856 2.976 1.0269 -0.1402 -2.3501 16507TIP3 OH2 6094 5.992 8.269 12.108 0.0109 0.3102 0.8278 16507TIP3 H1 6095 6.018 8.180 12.130 1.3061 0.1853 -0.9781 16507TIP3 H2 6096 5.965 8.308 12.191 1.0374 -1.2398 1.9247 16508TIP3 OH2 6097 4.494 6.662 4.137 0.2503 0.2720 0.3253 16508TIP3 H1 6098 4.403 6.630 4.133 0.4695 -0.3285 -0.1065 16508TIP3 H2 6099 4.502 6.719 4.061 0.6400 -0.8263 -0.4920 16509TIP3 OH2 6100 11.007 5.084 12.214 0.4396 -0.4468 0.2230 16509TIP3 H1 6101 10.987 5.132 12.295 0.4548 -0.6730 0.3609 16509TIP3 H2 6102 11.078 5.134 12.174 1.6445 -1.3162 1.2276 16510TIP3 OH2 6103 0.191 10.415 9.757 -0.0659 -0.0059 0.2480 16510TIP3 H1 6104 0.133 10.485 9.785 0.4831 0.2375 0.8013 16510TIP3 H2 6105 0.227 10.445 9.673 0.8540 0.7998 0.9044 16511TIP3 OH2 6106 1.694 0.985 9.751 0.1147 -0.0811 -0.2650 16511TIP3 H1 6107 1.607 0.962 9.783 0.0766 -1.7739 -1.4266 16511TIP3 H2 6108 1.678 1.046 9.679 0.0032 0.9155 0.5912 16512TIP3 OH2 6109 8.689 5.024 2.779 -0.2332 -0.0672 0.2439 16512TIP3 H1 6110 8.699 5.055 2.689 0.5399 -0.0335 0.3316 16512TIP3 H2 6111 8.665 5.102 2.829 0.1000 0.0731 0.1903 16513TIP3 OH2 6112 4.894 1.613 8.743 -0.1504 -0.3967 -0.4253 16513TIP3 H1 6113 4.985 1.627 8.772 -0.4122 -0.4086 0.4381 16513TIP3 H2 6114 4.902 1.577 8.655 0.6532 0.9125 -0.9180 16514TIP3 OH2 6115 6.915 1.288 10.915 0.0036 0.3243 -0.1934 16514TIP3 H1 6116 6.939 1.318 10.828 -0.3552 -0.8300 -0.7120 16514TIP3 H2 6117 6.996 1.292 10.966 0.8600 -1.4968 -1.3270 16515TIP3 OH2 6118 10.994 9.881 0.576 -0.2432 -0.5134 -0.1137 16515TIP3 H1 6119 10.917 9.866 0.630 0.4512 -0.9519 0.7883 16515TIP3 H2 6120 11.046 9.945 0.626 -0.2073 0.0805 -0.8992 16516TIP3 OH2 6121 1.141 7.915 3.436 0.1109 -0.4875 0.4731 16516TIP3 H1 6122 1.141 8.011 3.433 0.3632 -0.4916 0.2677 16516TIP3 H2 6123 1.193 7.889 3.359 0.1459 -0.7849 0.5971 16517TIP3 OH2 6124 9.244 10.425 10.616 -0.2403 0.4825 -0.2543 16517TIP3 H1 6125 9.204 10.489 10.675 -0.8461 -0.9200 0.9072 16517TIP3 H2 6126 9.269 10.352 10.673 0.6912 -0.2101 -1.5054 16518TIP3 OH2 6127 1.554 0.944 11.033 -0.2219 -0.0397 0.2357 16518TIP3 H1 6128 1.543 1.016 10.972 -0.9577 2.3870 3.0037 16518TIP3 H2 6129 1.474 0.891 11.023 -0.3496 0.3279 -0.7970 16519TIP3 OH2 6130 10.458 2.409 12.689 -0.2702 0.4893 -0.3077 16519TIP3 H1 6131 10.464 2.315 12.709 0.6664 0.8145 1.1267 16519TIP3 H2 6132 10.514 2.421 12.613 -2.8281 -0.5755 -2.5352 16520TIP3 OH2 6133 7.635 5.112 9.690 -0.3141 0.8384 -0.1597 16520TIP3 H1 6134 7.606 5.148 9.606 -1.7450 0.6205 0.2244 16520TIP3 H2 6135 7.677 5.185 9.735 -2.3365 1.8293 0.2181 16521TIP3 OH2 6136 9.443 0.495 9.224 0.1288 -0.8168 -0.0161 16521TIP3 H1 6137 9.412 0.422 9.278 -1.3985 -2.4238 -2.8587 16521TIP3 H2 6138 9.363 0.544 9.203 0.7069 -0.1681 -0.7410 16522TIP3 OH2 6139 5.082 1.069 10.109 0.0819 0.1905 0.1271 16522TIP3 H1 6140 5.025 1.002 10.071 2.1303 -1.9061 0.5932 16522TIP3 H2 6141 5.126 1.109 10.033 -0.2882 0.2342 -0.0693 16523TIP3 OH2 6142 7.263 4.180 0.186 0.1047 -0.2430 -0.2908 16523TIP3 H1 6143 7.258 4.110 0.251 -0.4151 -0.2212 -0.3018 16523TIP3 H2 6144 7.347 4.223 0.204 0.7084 -1.2323 -0.6725 16524TIP3 OH2 6145 2.808 6.884 2.725 -0.1671 -0.3877 0.5896 16524TIP3 H1 6146 2.764 6.801 2.746 -1.3137 0.3408 1.1407 16524TIP3 H2 6147 2.780 6.944 2.794 -0.0859 0.7141 -0.3144 16525TIP3 OH2 6148 7.956 2.504 11.692 -0.7337 0.1660 0.1792 16525TIP3 H1 6149 7.905 2.456 11.628 -1.5423 -0.8453 1.5193 16525TIP3 H2 6150 7.890 2.546 11.749 -0.0885 -0.3003 1.3121 16526TIP3 OH2 6151 3.326 2.415 9.385 -0.1398 -0.6590 -0.1074 16526TIP3 H1 6152 3.280 2.344 9.340 0.5163 -0.8414 -0.5114 16526TIP3 H2 6153 3.307 2.401 9.477 0.2900 -1.6005 -0.1485 16527TIP3 OH2 6154 0.259 3.763 11.970 0.0088 0.7054 -0.0481 16527TIP3 H1 6155 0.201 3.827 11.930 -0.5826 -0.8591 -1.8229 16527TIP3 H2 6156 0.271 3.696 11.903 1.2368 -0.6469 1.4483 16528TIP3 OH2 6157 7.108 2.451 9.502 0.1135 -0.3497 0.7662 16528TIP3 H1 6158 7.141 2.362 9.485 0.8212 0.1310 -0.5275 16528TIP3 H2 6159 7.065 2.476 9.420 -0.3579 0.3955 1.2340 16529TIP3 OH2 6160 4.563 3.750 0.273 0.2034 0.4054 -0.2822 16529TIP3 H1 6161 4.495 3.682 0.270 -2.2801 2.7171 -2.5988 16529TIP3 H2 6162 4.575 3.768 0.366 -1.7189 -0.7665 0.2548 16530TIP3 OH2 6163 6.921 5.269 0.352 -0.1127 0.3540 -0.5629 16530TIP3 H1 6164 7.013 5.275 0.376 -0.1030 -0.7160 -0.2562 16530TIP3 H2 6165 6.877 5.249 0.435 -0.7771 1.9275 -0.4931 16531TIP3 OH2 6166 0.918 0.420 13.101 0.1245 -0.5709 -0.5643 16531TIP3 H1 6167 0.992 0.360 13.112 1.7096 1.3564 -0.1682 16531TIP3 H2 6168 0.927 0.482 13.173 -2.4199 -0.7468 0.0060 16532TIP3 OH2 6169 3.802 0.891 12.598 -0.3377 -0.2714 0.0735 16532TIP3 H1 6170 3.832 0.899 12.507 1.0386 0.1867 0.5459 16532TIP3 H2 6171 3.778 0.980 12.623 -0.5753 -0.3715 0.2043 16533TIP3 OH2 6172 1.471 5.058 0.371 0.0619 -0.0261 0.0730 16533TIP3 H1 6173 1.519 5.041 0.290 2.2557 -0.8219 1.4463 16533TIP3 H2 6174 1.493 4.983 0.427 -1.2897 0.5783 1.4651 16534TIP3 OH2 6175 9.753 5.760 9.462 0.1295 0.0657 0.1520 16534TIP3 H1 6176 9.705 5.735 9.541 0.3822 0.4263 0.4231 16534TIP3 H2 6177 9.691 5.814 9.413 -0.1657 -0.4898 -0.0881 16535TIP3 OH2 6178 2.646 3.281 9.553 0.1422 -0.2438 0.4578 16535TIP3 H1 6179 2.627 3.202 9.603 -0.2388 -0.3874 0.0960 16535TIP3 H2 6180 2.564 3.330 9.554 -0.4288 -1.0552 -1.4574 16536TIP3 OH2 6181 6.652 9.844 11.443 -0.0180 0.2517 -0.4066 16536TIP3 H1 6182 6.678 9.915 11.385 -2.5308 0.7613 -1.0411 16536TIP3 H2 6183 6.599 9.786 11.388 0.6768 -1.2880 0.4911 16537TIP3 OH2 6184 11.200 2.308 2.161 0.1267 0.2897 -0.4470 16537TIP3 H1 6185 11.109 2.279 2.151 0.3334 -0.5501 0.0099 16537TIP3 H2 6186 11.220 2.353 2.079 -0.5180 -0.0227 -0.7807 16538TIP3 OH2 6187 1.949 7.361 11.693 -0.2518 -0.0201 -0.4425 16538TIP3 H1 6188 1.919 7.421 11.625 -0.7902 -0.7705 -0.8755 16538TIP3 H2 6189 1.869 7.331 11.736 -0.0180 -0.7573 -0.5073 16539TIP3 OH2 6190 2.420 10.039 0.186 -0.1630 0.5219 0.0244 16539TIP3 H1 6191 2.493 10.096 0.164 0.1095 0.1444 -0.0528 16539TIP3 H2 6192 2.460 9.954 0.205 -0.6969 -0.1287 -1.5698 16540TIP3 OH2 6193 10.496 4.978 10.789 0.3936 -0.0186 -0.1133 16540TIP3 H1 6194 10.451 4.916 10.847 3.1167 -1.5813 0.5387 16540TIP3 H2 6195 10.523 5.049 10.847 -1.7330 1.2871 -0.6425 16541TIP3 OH2 6196 0.699 11.414 0.322 -0.5200 0.3304 -0.3806 16541TIP3 H1 6197 0.730 11.399 0.411 0.4674 -0.2386 -0.8070 16541TIP3 H2 6198 0.623 11.471 0.332 -0.1387 0.6530 0.7879 16542TIP3 OH2 6199 0.854 8.070 13.135 0.2733 0.4056 -0.2399 16542TIP3 H1 6200 0.806 7.987 13.140 -2.5103 1.9084 -0.4097 16542TIP3 H2 6201 0.943 8.047 13.162 -0.5864 -2.4680 0.5330 16543TIP3 OH2 6202 4.304 8.566 10.929 0.6640 0.5552 0.1560 16543TIP3 H1 6203 4.289 8.661 10.938 -0.3160 0.7134 -2.3398 16543TIP3 H2 6204 4.395 8.559 10.901 0.2369 0.9301 -1.3960 16544TIP3 OH2 6205 6.852 6.628 10.891 0.3679 0.0611 -0.3389 16544TIP3 H1 6206 6.938 6.585 10.884 -0.1744 -1.2203 0.5245 16544TIP3 H2 6207 6.791 6.556 10.905 -1.0021 0.8658 -1.9025 16545TIP3 OH2 6208 1.240 2.890 1.895 0.0832 0.2298 -0.1396 16545TIP3 H1 6209 1.312 2.859 1.840 -0.4722 0.5403 -1.0637 16545TIP3 H2 6210 1.245 2.986 1.890 1.3606 0.3429 2.1344 16546TIP3 OH2 6211 6.931 8.378 11.340 -0.2637 0.0592 0.2450 16546TIP3 H1 6212 6.943 8.313 11.410 -0.5578 -0.0105 0.2314 16546TIP3 H2 6213 6.998 8.355 11.275 -0.6207 -0.4851 0.0553 16547TIP3 OH2 6214 10.782 1.236 12.075 -0.4051 0.4675 0.3577 16547TIP3 H1 6215 10.747 1.153 12.107 -1.0649 1.1804 1.5661 16547TIP3 H2 6216 10.812 1.281 12.154 0.5405 1.1205 -0.3477 16548TIP3 OH2 6217 7.505 10.504 11.001 -0.1823 0.2257 -0.5521 16548TIP3 H1 6218 7.591 10.470 11.023 -0.2462 -0.6757 -1.6259 16548TIP3 H2 6219 7.500 10.500 10.906 -1.4287 0.1771 -0.5144 16549TIP3 OH2 6220 9.166 8.312 10.395 -0.3014 -0.1541 -0.1307 16549TIP3 H1 6221 9.198 8.288 10.482 -1.6586 -0.6249 0.2555 16549TIP3 H2 6222 9.078 8.345 10.410 0.0406 1.3200 -1.1460 16550TIP3 OH2 6223 4.709 4.870 11.684 0.0484 0.2697 0.2821 16550TIP3 H1 6224 4.723 4.961 11.709 0.1683 0.3866 -0.2050 16550TIP3 H2 6225 4.731 4.867 11.591 0.1057 -0.2677 0.3111 16551TIP3 OH2 6226 1.620 11.326 11.484 -0.0731 -0.1220 -0.2136 16551TIP3 H1 6227 1.677 11.299 11.411 -0.6569 -2.7263 0.1991 16551TIP3 H2 6228 1.541 11.359 11.441 0.1582 -0.2685 -0.7646 16552TIP3 OH2 6229 9.115 7.932 10.099 -0.2491 -0.0656 -0.2235 16552TIP3 H1 6230 9.185 7.900 10.042 -0.4201 -0.3929 -0.2541 16552TIP3 H2 6231 9.160 7.974 10.172 -0.0275 1.2924 -1.1162 16553TIP3 OH2 6232 8.752 6.850 12.439 -0.2465 0.7010 -0.3140 16553TIP3 H1 6233 8.768 6.933 12.393 0.3200 -0.1681 -1.7519 16553TIP3 H2 6234 8.789 6.783 12.381 -1.7925 -0.6700 0.2084 16554TIP3 OH2 6235 10.362 9.607 1.253 -1.3336 -0.1063 -0.6175 16554TIP3 H1 6236 10.317 9.627 1.335 2.6762 1.1168 1.5398 16554TIP3 H2 6237 10.317 9.659 1.187 -3.7320 0.0941 1.0665 16555TIP3 OH2 6238 11.002 5.798 4.051 0.6106 0.2660 0.0084 16555TIP3 H1 6239 10.917 5.753 4.050 0.8381 -0.1500 -0.7721 16555TIP3 H2 6240 11.008 5.836 4.139 0.7817 -1.8910 0.9682 16556TIP3 OH2 6241 10.058 2.478 9.122 -0.1156 0.4304 -0.0032 16556TIP3 H1 6242 10.144 2.519 9.134 1.2152 -2.1936 0.1328 16556TIP3 H2 6243 10.061 2.440 9.034 0.0728 -2.1266 1.0169 16557TIP3 OH2 6244 5.819 0.445 4.137 0.3381 -0.6542 0.0954 16557TIP3 H1 6245 5.748 0.383 4.149 1.7509 -2.0678 1.4864 16557TIP3 H2 6246 5.797 0.491 4.056 -1.0214 -2.5840 -0.6928 16558TIP3 OH2 6247 2.720 0.316 0.408 -0.2663 -0.4824 0.1637 16558TIP3 H1 6248 2.816 0.321 0.409 -0.2627 0.1655 -1.2576 16558TIP3 H2 6249 2.693 0.380 0.474 0.2788 0.8663 -0.8576 16559TIP3 OH2 6250 9.937 4.360 3.973 0.1330 0.4928 -0.0429 16559TIP3 H1 6251 9.927 4.341 4.066 -1.5253 1.3254 -0.0111 16559TIP3 H2 6252 9.908 4.451 3.964 -1.3920 -0.0952 -1.6208 16560TIP3 OH2 6253 10.846 8.343 0.922 0.3138 0.6814 -0.0308 16560TIP3 H1 6254 10.766 8.308 0.883 -1.0348 -0.1696 3.1611 16560TIP3 H2 6255 10.834 8.438 0.921 0.3586 0.6996 -1.5985 16561TIP3 OH2 6256 3.557 8.460 2.299 0.5184 -0.5482 -0.0388 16561TIP3 H1 6257 3.496 8.421 2.361 -0.6209 1.5814 0.2957 16561TIP3 H2 6258 3.501 8.508 2.237 1.7674 -0.0293 -0.8100 16562TIP3 OH2 6259 1.870 9.932 8.963 -0.1996 0.2489 -0.5434 16562TIP3 H1 6260 1.838 9.858 9.015 1.3038 -0.7342 -0.9756 16562TIP3 H2 6261 1.853 9.906 8.872 2.5830 -0.7493 -0.8564 16563TIP3 OH2 6262 7.302 9.428 3.213 0.0528 0.2229 -0.3146 16563TIP3 H1 6263 7.314 9.372 3.136 -0.5053 -1.4869 0.7897 16563TIP3 H2 6264 7.259 9.507 3.179 -1.4220 -1.0591 -1.5742 16564TIP3 OH2 6265 4.073 3.197 3.529 0.3155 0.1639 -0.6911 16564TIP3 H1 6266 4.028 3.118 3.501 1.3634 -0.7551 0.1496 16564TIP3 H2 6267 4.007 3.247 3.577 0.1721 -1.1888 0.5887 16565TIP3 OH2 6268 0.391 10.876 11.366 0.2856 0.2260 0.4941 16565TIP3 H1 6269 0.328 10.812 11.398 -0.2945 0.4426 -0.1799 16565TIP3 H2 6270 0.453 10.887 11.438 0.2443 -0.8868 0.7113 16566TIP3 OH2 6271 7.084 4.334 2.341 0.6365 0.3193 -0.0290 16566TIP3 H1 6272 7.161 4.332 2.283 0.4079 0.0541 -0.3262 16566TIP3 H2 6273 7.080 4.424 2.373 0.9337 0.3930 -0.1956 16567TIP3 OH2 6274 11.274 6.090 13.619 -0.2663 -0.3294 -0.0715 16567TIP3 H1 6275 11.218 6.015 13.602 0.1730 -0.5436 -0.5820 16567TIP3 H2 6276 11.309 6.115 13.533 -3.0872 2.6220 -0.5569 16568TIP3 OH2 6277 5.845 2.440 10.104 -0.1182 -0.2886 -0.2356 16568TIP3 H1 6278 5.894 2.439 10.187 -0.8264 -0.1421 0.1959 16568TIP3 H2 6279 5.756 2.463 10.130 -0.7382 -1.8725 -0.8203 16569TIP3 OH2 6280 9.281 4.057 0.663 -0.1762 -0.5694 -0.6022 16569TIP3 H1 6281 9.278 3.988 0.730 1.7407 -2.4030 -2.2634 16569TIP3 H2 6282 9.348 4.028 0.602 1.1649 3.1219 -1.1041 16570TIP3 OH2 6283 9.297 5.980 11.921 0.1974 0.2878 0.2739 16570TIP3 H1 6284 9.203 5.975 11.939 0.2385 -1.0109 0.2264 16570TIP3 H2 6285 9.327 6.056 11.971 -0.9038 0.8384 0.1313 16571TIP3 OH2 6286 3.642 9.944 10.642 0.4530 -0.3865 0.5592 16571TIP3 H1 6287 3.564 9.891 10.656 -2.5554 3.6146 0.9480 16571TIP3 H2 6288 3.679 9.954 10.730 -0.4301 0.0931 0.8948 16572TIP3 OH2 6289 9.460 5.897 12.183 0.1686 -0.0921 0.5838 16572TIP3 H1 6290 9.521 5.840 12.137 0.4412 0.8051 -0.2082 16572TIP3 H2 6291 9.411 5.839 12.241 1.6688 -0.8727 1.1364 16573TIP3 OH2 6292 1.543 3.051 4.442 0.3571 0.0611 0.0662 16573TIP3 H1 6293 1.609 3.104 4.487 0.4985 -0.5099 0.5481 16573TIP3 H2 6294 1.515 3.105 4.368 1.6402 0.1596 -0.3751 16574TIP3 OH2 6295 1.304 1.180 8.550 0.0517 -0.2756 -0.2732 16574TIP3 H1 6296 1.263 1.253 8.596 0.7447 -0.3935 0.5534 16574TIP3 H2 6297 1.232 1.121 8.529 -0.4477 0.4107 -0.5140 16575TIP3 OH2 6298 9.969 5.827 10.013 0.2082 -0.1735 -0.1645 16575TIP3 H1 6299 9.918 5.825 9.932 0.4017 1.1799 -0.3454 16575TIP3 H2 6300 10.046 5.774 9.994 0.0365 -0.2319 -0.7186 16576TIP3 OH2 6301 8.881 1.260 3.974 0.3246 0.1148 0.0599 16576TIP3 H1 6302 8.901 1.178 3.928 -1.4795 -0.6518 0.5672 16576TIP3 H2 6303 8.966 1.289 4.008 0.9990 -1.5497 -0.1105 16577TIP3 OH2 6304 1.915 3.493 3.431 0.0800 0.1675 0.5346 16577TIP3 H1 6305 1.891 3.436 3.358 -0.5843 -2.1274 2.4241 16577TIP3 H2 6306 1.862 3.572 3.418 -1.4418 -0.9567 -0.4454 16578TIP3 OH2 6307 0.021 2.427 9.598 -1.2302 0.3566 0.1724 16578TIP3 H1 6308 0.094 2.487 9.613 -1.2604 0.4448 -0.0366 16578TIP3 H2 6309 -0.057 2.475 9.627 -1.3918 0.8449 -1.0341 16579TIP3 OH2 6310 4.245 11.027 1.902 0.1219 0.1186 -0.1057 16579TIP3 H1 6311 4.191 10.983 1.836 2.2169 -0.7150 -1.3776 16579TIP3 H2 6312 4.251 10.964 1.973 -1.5497 0.7295 0.6362 16580TIP3 OH2 6313 10.384 10.901 11.386 -0.0647 0.2042 0.1013 16580TIP3 H1 6314 10.469 10.886 11.346 0.8040 1.0463 1.5649 16580TIP3 H2 6315 10.395 10.980 11.439 -1.7482 0.3247 0.3416 16581TIP3 OH2 6316 7.996 10.147 8.915 -0.2290 -0.5522 0.2089 16581TIP3 H1 6317 7.997 10.202 8.836 -1.7525 -1.4319 -0.4666 16581TIP3 H2 6318 8.083 10.106 8.916 0.7722 1.4570 0.4874 16582TIP3 OH2 6319 2.139 8.766 8.943 0.0371 0.3935 -0.0477 16582TIP3 H1 6320 2.068 8.801 8.889 0.3543 -0.6269 -1.1683 16582TIP3 H2 6321 2.210 8.748 8.880 0.6124 -0.3285 0.7926 16583TIP3 OH2 6322 6.542 4.306 2.749 -0.4149 0.2216 0.1668 16583TIP3 H1 6323 6.447 4.297 2.741 -0.3973 -0.4444 0.6399 16583TIP3 H2 6324 6.555 4.399 2.766 -1.2018 -0.0412 2.6721 16584TIP3 OH2 6325 8.382 0.605 2.727 0.0930 0.3123 -0.0360 16584TIP3 H1 6326 8.451 0.671 2.737 -1.3616 2.0417 -0.7621 16584TIP3 H2 6327 8.323 0.622 2.801 -0.9590 0.7022 -0.9417 16585TIP3 OH2 6328 10.031 8.790 1.304 1.0921 0.4675 -0.6058 16585TIP3 H1 6329 10.062 8.699 1.300 -0.3123 -0.3758 3.4286 16585TIP3 H2 6330 9.944 8.787 1.265 0.9010 -0.0148 -0.1552 16586TIP3 OH2 6331 3.019 10.914 13.247 0.2135 -0.1476 0.2777 16586TIP3 H1 6332 2.927 10.939 13.242 0.4294 0.7483 0.5407 16586TIP3 H2 6333 3.034 10.895 13.340 0.1422 -0.9088 0.1362 16587TIP3 OH2 6334 3.541 8.815 0.426 0.2642 0.4484 0.3182 16587TIP3 H1 6335 3.548 8.898 0.473 -0.1106 -0.5639 2.2733 16587TIP3 H2 6336 3.492 8.758 0.486 0.3317 -1.1260 -1.0580 16588TIP3 OH2 6337 0.592 1.686 13.279 -0.0984 -0.1026 -0.0735 16588TIP3 H1 6338 0.665 1.624 13.288 0.0322 0.1434 0.6083 16588TIP3 H2 6339 0.633 1.772 13.284 -0.4690 0.0403 0.6426 16589TIP3 OH2 6340 3.381 8.838 13.479 0.1894 0.1391 0.3945 16589TIP3 H1 6341 3.298 8.816 13.523 -0.8480 0.5762 -1.2482 16589TIP3 H2 6342 3.445 8.777 13.517 -0.8263 -0.0987 1.8305 16590TIP3 OH2 6343 9.650 10.232 8.718 -0.0287 -0.2716 -0.0825 16590TIP3 H1 6344 9.651 10.220 8.813 1.4779 0.2177 -0.0154 16590TIP3 H2 6345 9.634 10.145 8.683 -1.7868 -0.2769 0.6175 16591TIP3 OH2 6346 8.299 2.278 10.021 0.6932 0.0672 -0.4687 16591TIP3 H1 6347 8.306 2.343 10.090 0.7475 1.0886 -1.4153 16591TIP3 H2 6348 8.236 2.214 10.055 -0.1397 1.1343 0.0778 16592TIP3 OH2 6349 6.713 6.027 1.104 -0.2176 0.6633 0.2320 16592TIP3 H1 6350 6.646 5.996 1.166 -0.6888 -0.0299 -0.5990 16592TIP3 H2 6351 6.795 6.017 1.152 -0.5343 -0.2608 0.6189 16593TIP3 OH2 6352 7.175 0.261 8.894 -0.4467 -0.2400 -0.5650 16593TIP3 H1 6353 7.253 0.274 8.839 -1.1773 1.3278 -1.3046 16593TIP3 H2 6354 7.159 0.347 8.932 -2.3758 -0.2767 -1.2056 16594TIP3 OH2 6355 6.819 4.354 12.538 -0.8456 -0.0762 0.2483 16594TIP3 H1 6356 6.906 4.348 12.501 -0.8308 0.0117 0.2699 16594TIP3 H2 6357 6.808 4.446 12.562 -0.9401 -0.0883 0.2543 16595TIP3 OH2 6358 3.573 4.791 1.283 0.0675 -0.6553 -0.1357 16595TIP3 H1 6359 3.496 4.782 1.340 -0.9578 0.5967 -1.2407 16595TIP3 H2 6360 3.555 4.731 1.210 0.0870 -0.2896 -0.4413 16596TIP3 OH2 6361 2.756 8.641 0.757 0.1335 0.3735 -0.1495 16596TIP3 H1 6362 2.748 8.725 0.801 3.7043 0.6334 0.3126 16596TIP3 H2 6363 2.836 8.649 0.704 -1.1225 -1.7120 -2.6186 16597TIP3 OH2 6364 1.957 5.462 12.087 0.5258 0.0070 -0.6806 16597TIP3 H1 6365 2.003 5.378 12.093 0.6388 0.1237 0.3433 16597TIP3 H2 6366 1.864 5.438 12.094 0.4048 -0.2100 -2.5473 16598TIP3 OH2 6367 1.283 0.806 3.478 -0.0165 -0.1635 -0.4596 16598TIP3 H1 6368 1.341 0.862 3.529 0.0527 -0.2882 -0.3993 16598TIP3 H2 6369 1.208 0.791 3.536 1.3301 -2.7004 0.8436 16599TIP3 OH2 6370 1.664 5.501 12.114 -0.0766 0.0532 0.0269 16599TIP3 H1 6371 1.669 5.519 12.208 1.1547 0.5874 -0.1222 16599TIP3 H2 6372 1.586 5.548 12.085 -2.4957 -2.8429 1.3254 16600TIP3 OH2 6373 4.326 4.033 10.582 0.1079 -0.2378 0.0699 16600TIP3 H1 6374 4.293 3.982 10.656 -0.9217 0.5995 0.2076 16600TIP3 H2 6375 4.252 4.036 10.520 0.2761 0.7530 -0.1009 16601TIP3 OH2 6376 9.228 3.147 13.210 0.1403 -0.0287 -0.5328 16601TIP3 H1 6377 9.199 3.055 13.213 0.4500 -0.1966 -2.0477 16601TIP3 H2 6378 9.146 3.197 13.207 -0.0770 -0.1349 1.5975 16602TIP3 OH2 6379 4.597 11.530 1.686 0.0257 -0.2086 0.0493 16602TIP3 H1 6380 4.614 11.539 1.592 0.7843 -0.1528 0.1912 16602TIP3 H2 6381 4.567 11.439 1.695 -0.7959 0.0104 -0.3475 16603TIP3 OH2 6382 8.445 1.166 12.349 0.2898 -0.3335 0.1961 16603TIP3 H1 6383 8.494 1.132 12.424 2.2402 0.3115 -0.7215 16603TIP3 H2 6384 8.399 1.090 12.314 -0.4153 -0.7025 1.8317 16604TIP3 OH2 6385 0.140 5.774 9.098 0.3883 0.1520 0.7432 16604TIP3 H1 6386 0.143 5.851 9.041 -1.7668 -0.2036 0.0155 16604TIP3 H2 6387 0.065 5.790 9.156 0.2063 -1.1489 0.9121 16605TIP3 OH2 6388 0.960 9.049 13.091 0.2143 0.4857 -0.6655 16605TIP3 H1 6389 1.047 9.088 13.079 -0.1586 0.9225 -2.2103 16605TIP3 H2 6390 0.973 8.979 13.155 1.4685 1.2942 0.0031 16606TIP3 OH2 6391 4.196 1.893 3.151 0.2525 -0.2829 -0.2554 16606TIP3 H1 6392 4.129 1.944 3.197 0.1151 -1.1644 0.5292 16606TIP3 H2 6393 4.215 1.945 3.073 -2.2544 -0.5942 -1.1693 16607TIP3 OH2 6394 3.424 10.375 11.676 -0.1023 -0.0857 0.6949 16607TIP3 H1 6395 3.346 10.415 11.713 -0.7588 -1.8301 1.3055 16607TIP3 H2 6396 3.442 10.425 11.596 -0.2240 2.0595 1.9409 16608TIP3 OH2 6397 8.927 7.925 1.252 -0.2407 0.0023 -0.3129 16608TIP3 H1 6398 9.002 7.922 1.192 0.2293 -0.1037 0.2716 16608TIP3 H2 6399 8.934 8.010 1.295 -0.1031 -0.2502 0.1793 16609TIP3 OH2 6400 8.127 7.350 9.432 -0.4988 -0.1478 0.0766 16609TIP3 H1 6401 8.198 7.336 9.496 0.8670 -0.9254 -1.5363 16609TIP3 H2 6402 8.049 7.365 9.486 0.6691 -0.3542 1.9200 16610TIP3 OH2 6403 3.799 0.871 0.506 -0.0407 -0.0996 -0.2653 16610TIP3 H1 6404 3.774 0.788 0.465 0.1004 -0.4867 0.4204 16610TIP3 H2 6405 3.724 0.893 0.562 0.2513 -0.1594 0.1483 16611TIP3 OH2 6406 8.554 6.627 10.089 -0.1240 -0.0990 0.1112 16611TIP3 H1 6407 8.625 6.613 10.026 0.8714 1.2240 0.8956 16611TIP3 H2 6408 8.545 6.543 10.134 1.7566 0.0078 0.7789 16612TIP3 OH2 6409 2.055 10.223 2.418 0.3753 -0.2600 0.4539 16612TIP3 H1 6410 1.966 10.203 2.447 -0.4233 1.5744 -0.5821 16612TIP3 H2 6411 2.055 10.204 2.324 0.6921 0.8862 0.2061 16613TIP3 OH2 6412 5.978 10.676 12.108 0.2212 0.0810 0.0945 16613TIP3 H1 6413 5.978 10.736 12.183 -0.4053 0.4890 -0.2241 16613TIP3 H2 6414 5.974 10.589 12.148 -1.4594 0.3165 0.5433 16614TIP3 OH2 6415 4.542 4.308 2.171 0.2915 0.5520 -0.3229 16614TIP3 H1 6416 4.605 4.380 2.175 -0.2672 1.0497 -0.2434 16614TIP3 H2 6417 4.579 4.247 2.107 2.2031 -0.5074 1.6765 16615TIP3 OH2 6418 4.268 9.260 12.994 0.2223 0.5550 -0.8496 16615TIP3 H1 6419 4.308 9.173 12.998 -0.0076 0.4890 0.4385 16615TIP3 H2 6420 4.176 9.245 13.012 0.0515 0.9911 -1.3376 16616TIP3 OH2 6421 2.874 9.003 2.848 0.2932 0.2032 -0.4011 16616TIP3 H1 6422 2.789 8.958 2.844 -0.3428 1.3963 -1.9634 16616TIP3 H2 6423 2.876 9.044 2.934 0.2930 -1.6398 0.5143 16617TIP3 OH2 6424 10.528 2.027 12.455 0.7424 -0.2433 0.1333 16617TIP3 H1 6425 10.477 1.960 12.501 0.3266 0.7098 1.1087 16617TIP3 H2 6426 10.483 2.039 12.372 0.2730 -0.4986 0.3479 16618TIP3 OH2 6427 2.851 5.426 0.617 0.3795 0.6286 0.0382 16618TIP3 H1 6428 2.776 5.379 0.580 -0.1677 -0.8011 2.6833 16618TIP3 H2 6429 2.813 5.479 0.688 1.4720 2.5042 -0.7082 16619TIP3 OH2 6430 11.030 3.664 11.402 -0.5265 0.0023 -0.2017 16619TIP3 H1 6431 10.970 3.737 11.418 -1.5557 -0.7608 -0.4674 16619TIP3 H2 6432 11.115 3.696 11.431 -0.5934 1.9489 -1.8973 16620TIP3 OH2 6433 5.623 2.800 9.281 -0.0130 0.3217 0.3434 16620TIP3 H1 6434 5.622 2.828 9.189 0.6754 0.5975 0.4167 16620TIP3 H2 6435 5.598 2.878 9.330 -1.3510 -0.0717 0.3486 16621TIP3 OH2 6436 3.048 9.689 11.606 -0.2835 -0.1264 -0.2427 16621TIP3 H1 6437 3.025 9.713 11.695 1.3651 -0.2053 0.2439 16621TIP3 H2 6438 3.119 9.750 11.582 1.0247 -1.6986 -0.5499 16622TIP3 OH2 6439 2.685 1.066 13.206 0.0598 -0.3374 0.0260 16622TIP3 H1 6440 2.748 1.060 13.278 0.0707 0.0528 0.0522 16622TIP3 H2 6441 2.611 1.114 13.243 -0.4401 -1.1519 0.1192 16623TIP3 OH2 6442 3.020 3.418 1.489 -0.5611 -0.2210 -0.4574 16623TIP3 H1 6443 3.095 3.362 1.466 -0.6034 -0.0589 -1.0049 16623TIP3 H2 6444 2.987 3.381 1.571 1.3571 0.8989 0.9258 16624TIP3 OH2 6445 0.056 0.531 11.571 0.1500 0.2883 -0.3477 16624TIP3 H1 6446 -0.015 0.591 11.595 -0.7535 -1.3819 1.4509 16624TIP3 H2 6447 0.084 0.493 11.654 0.2865 -2.1737 -1.4225 16625TIP3 OH2 6448 3.673 2.036 11.116 0.1493 0.4604 0.2195 16625TIP3 H1 6449 3.760 1.999 11.102 -0.1445 -0.3646 0.5252 16625TIP3 H2 6450 3.617 1.990 11.053 -0.3742 -0.2151 1.1650 16626TIP3 OH2 6451 7.377 0.711 8.768 -0.3181 -0.4290 -0.2548 16626TIP3 H1 6452 7.417 0.654 8.834 0.5559 -0.9443 -1.2071 16626TIP3 H2 6453 7.423 0.690 8.687 -0.4607 1.1388 -0.7710 16627TIP3 OH2 6454 9.792 0.427 4.058 -0.2442 0.0208 0.3304 16627TIP3 H1 6455 9.718 0.425 4.119 -0.6066 -0.4773 -0.1173 16627TIP3 H2 6456 9.787 0.343 4.012 0.8735 -0.2101 0.6184 16628TIP3 OH2 6457 2.162 0.374 1.962 -0.4752 0.3780 0.0289 16628TIP3 H1 6458 2.161 0.389 2.056 -1.4550 3.8419 -0.3741 16628TIP3 H2 6459 2.254 0.354 1.941 -0.2925 -0.6622 1.6937 16629TIP3 OH2 6460 1.072 8.067 4.339 -0.6966 0.3476 0.2489 16629TIP3 H1 6461 1.104 8.001 4.277 1.1991 -0.2981 1.8244 16629TIP3 H2 6462 1.003 8.113 4.291 0.6989 -0.0802 -2.3616 16630TIP3 OH2 6463 0.399 4.593 9.948 -0.5441 -0.2157 0.1530 16630TIP3 H1 6464 0.439 4.555 9.870 -0.2197 -0.4637 0.4348 16630TIP3 H2 6465 0.472 4.636 9.994 -0.7592 0.0581 0.2392 16631TIP3 OH2 6466 7.591 5.156 10.293 0.1329 -0.2321 0.3950 16631TIP3 H1 6467 7.504 5.116 10.291 0.7752 -1.6719 -0.9258 16631TIP3 H2 6468 7.605 5.179 10.385 -2.5677 2.3112 0.3113 16632TIP3 OH2 6469 2.433 5.252 1.908 -0.1518 -0.0287 -0.6424 16632TIP3 H1 6470 2.410 5.338 1.942 1.2208 0.1611 -0.1282 16632TIP3 H2 6471 2.364 5.194 1.941 0.2244 0.4513 1.1215 16633TIP3 OH2 6472 1.422 4.016 3.421 -0.0862 0.7355 0.3166 16633TIP3 H1 6473 1.472 4.081 3.371 1.5726 -0.7637 -0.0959 16633TIP3 H2 6474 1.336 4.016 3.381 0.8254 0.4687 -1.7908 16634TIP3 OH2 6475 5.321 1.275 4.978 0.1448 0.1275 -0.2620 16634TIP3 H1 6476 5.248 1.306 5.032 -0.5144 -2.9987 0.8561 16634TIP3 H2 6477 5.382 1.349 4.975 -1.2384 1.4931 2.1405 16635TIP3 OH2 6478 7.844 4.464 2.964 -0.4049 0.3540 -0.5560 16635TIP3 H1 6479 7.819 4.507 3.046 3.7835 0.3002 0.9835 16635TIP3 H2 6480 7.849 4.536 2.900 -0.3375 0.9905 0.1453 16636TIP3 OH2 6481 4.272 9.346 10.276 0.3763 0.0405 -0.2133 16636TIP3 H1 6482 4.273 9.294 10.356 3.1787 -1.4004 -1.0489 16636TIP3 H2 6483 4.202 9.306 10.223 -1.5743 1.0794 1.4392 16637TIP3 OH2 6484 9.065 6.334 12.631 0.1612 -0.3932 0.1573 16637TIP3 H1 6485 9.131 6.362 12.568 0.3972 1.0413 1.0141 16637TIP3 H2 6486 9.052 6.241 12.611 1.0840 -0.2597 -1.2217 16638TIP3 OH2 6487 6.036 9.204 1.202 0.4183 -0.0193 0.6346 16638TIP3 H1 6488 6.083 9.245 1.130 2.8384 -0.7181 1.7027 16638TIP3 H2 6489 5.992 9.276 1.247 1.6537 0.9063 0.3998 16639TIP3 OH2 6490 8.164 0.083 9.998 0.0335 0.0715 -0.3401 16639TIP3 H1 6491 8.131 0.140 10.067 0.0733 -0.3701 0.0504 16639TIP3 H2 6492 8.210 0.142 9.938 -0.4701 0.5319 -0.2774 16640TIP3 OH2 6493 6.191 5.526 9.395 0.1494 -0.0956 0.0237 16640TIP3 H1 6494 6.121 5.572 9.349 1.2904 0.9874 -0.7013 16640TIP3 H2 6495 6.234 5.473 9.328 1.8661 1.5435 -0.2484 16641TIP3 OH2 6496 7.466 1.974 11.885 -0.3680 0.2346 0.0526 16641TIP3 H1 6497 7.382 1.932 11.869 0.1477 -1.4831 1.5033 16641TIP3 H2 6498 7.455 2.019 11.969 -0.1637 0.9478 -0.2960 16642TIP3 OH2 6499 2.599 1.999 11.805 -0.0305 0.0398 0.2856 16642TIP3 H1 6500 2.643 2.056 11.869 -1.3876 0.3832 0.9393 16642TIP3 H2 6501 2.671 1.966 11.750 0.9493 1.2719 0.7636 16643TIP3 OH2 6502 6.773 9.899 8.920 0.4742 0.0859 -0.5273 16643TIP3 H1 6503 6.751 9.982 8.962 3.5365 0.4419 0.5970 16643TIP3 H2 6504 6.859 9.913 8.881 1.3271 -2.6661 0.1228 16644TIP3 OH2 6505 11.253 2.017 11.437 -0.2232 0.9684 0.1497 16644TIP3 H1 6506 11.165 2.042 11.465 -1.9895 -1.3765 -2.6103 16644TIP3 H2 6507 11.257 1.923 11.453 1.8002 1.0212 0.1575 16645TIP3 OH2 6508 6.326 10.214 11.801 -0.4947 -0.0615 -0.9473 16645TIP3 H1 6509 6.272 10.276 11.850 0.0708 -0.0093 -0.3681 16645TIP3 H2 6510 6.414 10.227 11.836 0.0111 0.2768 -2.2763 16646TIP3 OH2 6511 5.278 9.738 3.505 -0.5093 0.1979 0.8083 16646TIP3 H1 6512 5.317 9.732 3.592 0.4640 -0.8752 0.3366 16646TIP3 H2 6513 5.331 9.803 3.459 0.3769 -0.7976 0.3686 16647TIP3 OH2 6514 1.492 1.568 12.987 -0.1379 -0.1561 0.0712 16647TIP3 H1 6515 1.432 1.509 12.942 0.3869 -1.4499 1.0408 16647TIP3 H2 6516 1.546 1.512 13.042 1.6316 1.0166 -0.3652 16648TIP3 OH2 6517 1.696 0.595 8.610 0.5561 0.5646 0.0343 16648TIP3 H1 6518 1.779 0.548 8.602 0.4649 0.0124 1.8974 16648TIP3 H2 6519 1.721 0.687 8.615 0.8480 0.6375 -1.9110 16649TIP3 OH2 6520 7.841 3.308 10.896 0.0512 0.2237 0.2625 16649TIP3 H1 6521 7.764 3.359 10.874 -1.2792 -1.7906 -0.0071 16649TIP3 H2 6522 7.892 3.305 10.815 -0.0790 0.7266 0.1581 16650TIP3 OH2 6523 7.759 1.048 1.727 0.2145 0.1701 -0.0187 16650TIP3 H1 6524 7.710 1.034 1.646 1.3335 -1.1808 -0.4986 16650TIP3 H2 6525 7.851 1.048 1.699 0.5715 0.9113 1.0969 16651TIP3 OH2 6526 11.375 9.154 12.886 -0.0761 0.5892 0.3468 16651TIP3 H1 6527 11.365 9.248 12.876 -0.7437 0.5523 0.5846 16651TIP3 H2 6528 11.461 9.134 12.849 1.2508 1.6547 2.6393 16652TIP3 OH2 6529 4.455 3.941 9.928 0.0632 0.5639 -0.0591 16652TIP3 H1 6530 4.536 3.927 9.880 0.3600 0.9878 0.3193 16652TIP3 H2 6531 4.482 3.966 10.016 -0.4538 2.2589 -0.3495 16653TIP3 OH2 6532 0.185 4.915 13.234 0.3520 0.2056 -0.0975 16653TIP3 H1 6533 0.213 4.998 13.197 -1.7052 0.6416 -0.8001 16653TIP3 H2 6534 0.130 4.939 13.308 -0.8894 -0.4911 -0.7725 16654TIP3 OH2 6535 1.998 6.925 9.387 -0.0671 -0.8886 0.0879 16654TIP3 H1 6536 2.090 6.950 9.373 -0.3705 -0.4963 -1.4034 16654TIP3 H2 6537 2.000 6.870 9.465 1.4611 -1.0158 -0.0016 16655TIP3 OH2 6538 2.744 0.124 11.428 -0.1067 -0.2258 0.2833 16655TIP3 H1 6539 2.710 0.182 11.496 0.9419 0.1140 0.5389 16655TIP3 H2 6540 2.769 0.044 11.475 -0.5233 -0.4633 0.1037 16656TIP3 OH2 6541 7.145 10.600 1.054 0.1343 0.1945 -0.2885 16656TIP3 H1 6542 7.121 10.566 1.140 3.0733 1.8152 1.3362 16656TIP3 H2 6543 7.113 10.690 1.053 -0.3607 0.0250 -1.1582 16657TIP3 OH2 6544 3.521 4.777 12.989 0.3899 -0.5409 0.0745 16657TIP3 H1 6545 3.440 4.823 13.011 0.9950 0.2509 0.7227 16657TIP3 H2 6546 3.555 4.747 13.073 2.5908 2.2692 0.3477 16658TIP3 OH2 6547 0.511 2.665 4.231 -0.3040 -0.6298 0.3325 16658TIP3 H1 6548 0.545 2.582 4.263 -0.8287 -1.3107 -0.8106 16658TIP3 H2 6549 0.469 2.644 4.147 0.5003 0.9754 -0.5241 16659TIP3 OH2 6550 5.806 7.432 13.015 0.8022 -0.2043 -0.0161 16659TIP3 H1 6551 5.851 7.416 13.098 0.6668 -0.9287 -0.0829 16659TIP3 H2 6552 5.816 7.526 13.001 0.6133 -0.0273 0.9471 16660TIP3 OH2 6553 6.462 10.446 2.926 1.1323 -0.1983 0.5066 16660TIP3 H1 6554 6.369 10.431 2.912 1.1199 -0.8404 1.1876 16660TIP3 H2 6555 6.505 10.376 2.876 1.2537 0.1639 0.1023 16661TIP3 OH2 6556 0.646 2.245 8.382 -0.1205 -0.0879 -0.2715 16661TIP3 H1 6557 0.644 2.267 8.476 -0.0224 1.1408 -0.5395 16661TIP3 H2 6558 0.734 2.214 8.366 0.7115 2.1667 -0.4503 16662TIP3 OH2 6559 9.687 5.041 11.082 -0.1317 -0.5752 0.2173 16662TIP3 H1 6560 9.638 5.000 11.011 -0.5461 -0.8905 0.6720 16662TIP3 H2 6561 9.736 4.969 11.122 -0.2987 -0.5004 0.5674 16663TIP3 OH2 6562 11.473 7.425 11.088 -0.5458 -0.5963 -0.6503 16663TIP3 H1 6563 11.412 7.477 11.035 -0.4302 1.0484 0.7381 16663TIP3 H2 6564 11.558 7.437 11.046 -0.4095 0.9081 -0.0149 16664TIP3 OH2 6565 6.074 6.743 9.566 0.0465 0.1125 -0.6110 16664TIP3 H1 6566 6.152 6.708 9.524 -0.5474 -0.8758 -0.9285 16664TIP3 H2 6567 6.107 6.804 9.632 1.1589 -1.3388 0.2430 16665TIP3 OH2 6568 9.554 6.686 12.750 0.5366 0.2696 -0.4310 16665TIP3 H1 6569 9.460 6.668 12.754 0.2948 1.5975 0.2102 16665TIP3 H2 6570 9.586 6.627 12.682 -0.7395 -0.2814 -0.5877 16666TIP3 OH2 6571 0.501 3.499 9.598 -0.2253 0.4989 0.0893 16666TIP3 H1 6572 0.455 3.423 9.564 1.9810 -0.9776 0.1958 16666TIP3 H2 6573 0.552 3.531 9.524 0.3448 0.6816 0.5577 16667TIP3 OH2 6574 2.134 8.852 9.715 0.1697 -0.4436 -0.0017 16667TIP3 H1 6575 2.056 8.886 9.760 0.9566 2.2012 -0.4419 16667TIP3 H2 6576 2.106 8.839 9.625 0.2390 0.6403 -0.1916 16668TIP3 OH2 6577 6.084 10.993 11.890 0.0420 0.2961 0.0016 16668TIP3 H1 6578 5.996 10.999 11.929 0.1356 -1.7622 0.6391 16668TIP3 H2 6579 6.093 10.901 11.866 1.9256 0.5406 -0.3488 16669TIP3 OH2 6580 2.985 5.999 0.081 0.0994 0.2061 0.3669 16669TIP3 H1 6581 3.003 5.993 -0.013 -3.2291 0.2684 -0.4027 16669TIP3 H2 6582 3.070 6.018 0.121 1.5921 0.3688 -2.6269 16670TIP3 OH2 6583 9.755 8.616 4.031 0.3194 0.6209 0.1005 16670TIP3 H1 6584 9.743 8.632 3.937 1.4541 -0.3825 -0.2431 16670TIP3 H2 6585 9.746 8.521 4.041 2.7749 0.3710 0.5510 16671TIP3 OH2 6586 9.067 8.124 9.688 0.6562 -0.1633 -0.0833 16671TIP3 H1 6587 9.137 8.067 9.719 1.2187 0.0523 -0.9030 16671TIP3 H2 6588 9.097 8.153 9.601 -0.2079 0.3515 -0.2217 16672TIP3 OH2 6589 8.437 1.401 0.707 0.2759 -0.7010 -0.1258 16672TIP3 H1 6590 8.525 1.387 0.740 -0.9409 -2.6973 2.5728 16672TIP3 H2 6591 8.442 1.375 0.615 3.0216 1.8434 -0.8704 16673TIP3 OH2 6592 11.115 3.206 2.896 0.3478 -0.0973 -0.1722 16673TIP3 H1 6593 11.145 3.149 2.967 -0.9713 0.7919 1.1462 16673TIP3 H2 6594 11.153 3.292 2.916 1.0130 -0.1125 -1.2719 16674TIP3 OH2 6595 5.405 0.245 12.635 -0.4846 0.3127 0.4318 16674TIP3 H1 6596 5.444 0.330 12.614 -2.3090 1.1034 0.0572 16674TIP3 H2 6597 5.375 0.254 12.725 0.9340 -0.6019 1.0277 16675TIP3 OH2 6598 5.175 4.555 11.914 0.3472 -0.2417 0.3448 16675TIP3 H1 6599 5.225 4.634 11.896 -0.2984 -0.2157 -1.5126 16675TIP3 H2 6600 5.087 4.575 11.881 -0.7524 -0.5611 2.8076 16676TIP3 OH2 6601 1.455 11.326 5.199 0.4182 0.0805 0.5214 16676TIP3 H1 6602 1.395 11.356 5.130 -0.3991 0.5620 1.4105 16676TIP3 H2 6603 1.415 11.246 5.232 1.3738 -0.7410 -0.2751 16677TIP3 OH2 6604 5.002 2.826 2.434 0.1352 -0.6305 -0.3373 16677TIP3 H1 6605 5.081 2.789 2.474 0.2947 -0.1030 -0.1431 16677TIP3 H2 6606 4.951 2.859 2.508 0.5073 0.4986 -0.5563 16678TIP3 OH2 6607 5.683 10.539 12.445 -0.2303 0.2308 0.6494 16678TIP3 H1 6608 5.779 10.538 12.452 0.0422 0.4428 -2.1904 16678TIP3 H2 6609 5.665 10.565 12.355 -2.9850 -0.5050 0.8949 16679TIP3 OH2 6610 6.623 8.407 13.532 -0.0599 -0.5704 0.0193 16679TIP3 H1 6611 6.694 8.345 13.548 2.2912 2.1415 0.9873 16679TIP3 H2 6612 6.614 8.408 13.437 -0.3634 -2.5192 -0.0177 16680TIP3 OH2 6613 7.324 9.378 9.505 0.3745 0.1912 -0.2207 16680TIP3 H1 6614 7.352 9.315 9.438 0.3037 -0.8840 0.7257 16680TIP3 H2 6615 7.349 9.463 9.469 1.6937 -0.4655 -0.9655 16681TIP3 OH2 6616 8.659 0.720 0.975 0.4077 -0.1407 0.6037 16681TIP3 H1 6617 8.609 0.792 0.937 -1.0731 -1.2179 0.4352 16681TIP3 H2 6618 8.745 0.726 0.933 0.3299 1.5102 0.6004 16682TIP3 OH2 6619 6.916 7.096 11.896 0.1773 -0.0214 -0.6517 16682TIP3 H1 6620 6.829 7.061 11.916 0.5305 0.4155 2.0738 16682TIP3 H2 6621 6.967 7.019 11.872 0.3408 -1.2754 2.9981 16683TIP3 OH2 6622 8.606 6.111 9.488 0.1270 -0.3337 0.5091 16683TIP3 H1 6623 8.681 6.133 9.543 0.2882 0.9796 -0.2020 16683TIP3 H2 6624 8.584 6.192 9.444 -1.2423 -0.8960 0.1188 16684TIP3 OH2 6625 0.186 8.867 3.786 -0.7273 -0.0933 0.1030 16684TIP3 H1 6626 0.215 8.959 3.782 0.1174 -0.3973 -2.0439 16684TIP3 H2 6627 0.093 8.872 3.809 -1.0920 1.4201 -1.5025 16685TIP3 OH2 6628 7.813 2.185 9.489 0.6680 0.1621 -0.3817 16685TIP3 H1 6629 7.810 2.174 9.394 -0.0175 2.1747 -0.6428 16685TIP3 H2 6630 7.871 2.116 9.520 0.7825 -0.6207 -2.2509 16686TIP3 OH2 6631 11.059 3.243 11.657 0.2890 0.6812 -0.5970 16686TIP3 H1 6632 11.103 3.179 11.713 -1.1761 -0.1856 -0.3941 16686TIP3 H2 6633 11.120 3.317 11.654 0.6593 0.5501 1.7355 16687TIP3 OH2 6634 3.997 3.855 10.627 -0.2873 -0.1908 0.5797 16687TIP3 H1 6635 4.004 3.949 10.646 0.4217 0.1679 -1.2206 16687TIP3 H2 6636 3.913 3.847 10.581 0.9903 0.1302 -1.9635 16688TIP3 OH2 6637 10.285 9.693 8.668 -0.6067 -0.1931 0.3612 16688TIP3 H1 6638 10.265 9.765 8.727 -2.3292 -1.1193 0.9853 16688TIP3 H2 6639 10.207 9.685 8.613 0.1740 -0.6148 -0.7193 16689TIP3 OH2 6640 9.234 10.982 10.272 0.1827 -0.7075 0.0656 16689TIP3 H1 6641 9.240 11.032 10.191 0.3188 -0.7867 0.0269 16689TIP3 H2 6642 9.314 11.004 10.321 -0.6512 0.5945 0.8929 16690TIP3 OH2 6643 5.986 10.284 11.283 0.0637 0.2567 0.7140 16690TIP3 H1 6644 5.956 10.285 11.192 0.3963 -1.2732 0.5678 16690TIP3 H2 6645 6.050 10.213 11.287 0.0422 0.2868 2.1541 16691TIP3 OH2 6646 6.513 9.876 10.731 0.5723 0.7971 0.4623 16691TIP3 H1 6647 6.576 9.919 10.674 2.4463 -2.0546 0.1981 16691TIP3 H2 6648 6.439 9.856 10.673 1.6051 -0.2903 -0.5215 16692TIP3 OH2 6649 4.326 3.919 9.125 -0.1161 0.4378 0.0166 16692TIP3 H1 6650 4.306 3.916 9.031 0.4991 -1.7891 -0.1148 16692TIP3 H2 6651 4.388 3.991 9.134 -2.1668 2.4385 -0.7863 16693TIP3 OH2 6652 5.916 1.160 12.945 -0.8688 0.2994 -0.8363 16693TIP3 H1 6653 5.919 1.111 12.863 -0.8326 -1.0619 -0.0393 16693TIP3 H2 6654 5.825 1.153 12.974 -0.9137 0.8925 -0.8283 16694TIP3 OH2 6655 0.734 3.093 10.829 0.5642 0.4792 0.1632 16694TIP3 H1 6656 0.738 3.139 10.913 0.7279 0.6558 0.0623 16694TIP3 H2 6657 0.657 3.036 10.835 0.8452 0.1473 0.6038 16695TIP3 OH2 6658 9.274 1.974 10.756 0.1959 0.3817 -0.1714 16695TIP3 H1 6659 9.281 2.042 10.823 1.8849 0.1547 -0.0549 16695TIP3 H2 6660 9.196 1.924 10.780 0.1728 0.9444 1.0119 16696TIP3 OH2 6661 2.544 11.449 13.118 -0.1022 -0.5300 0.2401 16696TIP3 H1 6662 2.619 11.404 13.080 -0.1443 -0.3496 -0.0609 16696TIP3 H2 6663 2.544 11.422 13.210 1.3209 0.7530 0.6713 16697TIP3 OH2 6664 2.744 10.433 10.984 -0.3149 0.0523 -0.1991 16697TIP3 H1 6665 2.665 10.398 11.024 0.8368 -1.0237 1.2296 16697TIP3 H2 6666 2.712 10.489 10.913 -2.3642 0.2239 0.7872 16698TIP3 OH2 6667 3.055 0.209 12.180 -0.2632 -0.3001 -0.3948 16698TIP3 H1 6668 3.142 0.189 12.146 0.0014 -0.6494 0.4613 16698TIP3 H2 6669 2.998 0.203 12.104 0.7446 2.0695 -1.4529 16699TIP3 OH2 6670 3.001 11.381 8.863 0.0618 -0.3365 0.1618 16699TIP3 H1 6671 2.936 11.390 8.794 0.0500 1.5964 0.3675 16699TIP3 H2 6672 3.006 11.468 8.903 0.6535 -1.1832 2.0680 16700TIP3 OH2 6673 10.945 5.250 11.290 -0.1656 0.1478 0.1795 16700TIP3 H1 6674 10.984 5.309 11.354 -1.0676 0.5590 0.3574 16700TIP3 H2 6675 11.010 5.245 11.219 1.2764 -1.0305 1.4953 16701TIP3 OH2 6676 2.250 1.250 8.630 -0.0457 -0.1095 -0.2606 16701TIP3 H1 6677 2.268 1.194 8.554 -0.6462 -1.0536 0.2619 16701TIP3 H2 6678 2.154 1.252 8.635 -0.0142 -0.7189 0.9252 16702TIP3 OH2 6679 9.436 4.934 9.724 0.0884 -0.2096 -0.0414 16702TIP3 H1 6680 9.531 4.936 9.708 -0.1945 -1.1536 -2.1285 16702TIP3 H2 6681 9.415 4.841 9.730 -0.9153 -0.0701 -1.0813 16703TIP3 OH2 6682 1.234 9.326 11.209 0.0704 -0.1241 -0.1500 16703TIP3 H1 6683 1.206 9.413 11.178 0.4106 -0.0488 -0.2533 16703TIP3 H2 6684 1.158 9.270 11.196 -0.4984 0.3741 0.8454 16704TIP3 OH2 6685 2.071 5.913 11.108 -0.1060 -0.1201 -0.1756 16704TIP3 H1 6686 2.165 5.898 11.115 -0.6604 -3.6981 1.9920 16704TIP3 H2 6687 2.040 5.918 11.198 -2.1201 0.4019 -0.8348 16705TIP3 OH2 6688 11.302 3.079 12.465 -0.1434 -0.3897 0.1935 16705TIP3 H1 6689 11.212 3.053 12.445 -1.1230 1.6037 1.5841 16705TIP3 H2 6690 11.316 3.049 12.555 0.5935 -0.6789 -0.0133 16706TIP3 OH2 6691 1.081 2.027 12.864 0.0169 0.2415 0.2040 16706TIP3 H1 6692 1.040 2.102 12.906 -2.1301 -0.5828 -0.2943 16706TIP3 H2 6693 1.165 2.017 12.909 -0.3183 1.9780 1.3097 16707TIP3 OH2 6694 8.270 2.000 11.967 -0.0946 -0.4591 0.4845 16707TIP3 H1 6695 8.204 2.020 12.034 0.6984 2.5778 0.4847 16707TIP3 H2 6696 8.234 1.925 11.920 -3.1642 0.5745 0.9791 16708TIP3 OH2 6697 2.607 0.486 0.586 -0.0160 0.8160 0.3840 16708TIP3 H1 6698 2.623 0.419 0.652 1.8628 0.5751 -0.2610 16708TIP3 H2 6699 2.515 0.475 0.563 -0.2271 -0.2976 1.6293 16709TIP3 OH2 6700 9.872 10.246 9.669 -0.0792 -0.3317 0.4679 16709TIP3 H1 6701 9.959 10.229 9.706 0.9997 2.1420 -0.7214 16709TIP3 H2 6702 9.816 10.261 9.745 0.8050 -0.7038 1.2169 16710TIP3 OH2 6703 2.961 11.250 12.461 -0.6055 0.6724 0.7161 16710TIP3 H1 6704 2.900 11.207 12.522 0.0016 -2.5432 -0.7282 16710TIP3 H2 6705 2.906 11.278 12.388 -0.6843 0.1114 0.5617 16711TIP3 OH2 6706 4.210 2.820 0.541 0.1853 0.1427 -0.0267 16711TIP3 H1 6707 4.237 2.851 0.455 -2.0574 3.2294 0.2070 16711TIP3 H2 6708 4.115 2.831 0.542 0.2342 1.5106 3.2144 16712TIP3 OH2 6709 9.652 10.421 13.547 0.3213 0.0090 -0.2851 16712TIP3 H1 6710 9.718 10.358 13.516 -0.6315 -0.7607 -0.8006 16712TIP3 H2 6711 9.640 10.481 13.473 0.9914 0.6220 0.0893 16713TIP3 OH2 6712 2.664 6.840 3.109 -0.3962 0.0210 -0.1222 16713TIP3 H1 6713 2.649 6.894 3.186 -1.7887 0.6146 -0.7767 16713TIP3 H2 6714 2.717 6.896 3.051 1.2548 -0.6834 0.6560 16714TIP3 OH2 6715 1.922 1.124 8.625 -0.2724 -0.2372 -0.2805 16714TIP3 H1 6716 1.940 1.156 8.536 1.0068 -0.3121 -0.0639 16714TIP3 H2 6717 1.856 1.185 8.659 0.5251 0.8922 -0.6625 16715TIP3 OH2 6718 4.458 3.227 10.022 -0.2345 0.1399 0.2658 16715TIP3 H1 6719 4.412 3.200 9.942 0.1425 0.3323 -0.0185 16715TIP3 H2 6720 4.551 3.213 10.003 -0.2188 -1.1342 1.1686 16716TIP3 OH2 6721 11.333 2.069 11.857 -0.2674 0.0894 -0.5751 16716TIP3 H1 6722 11.375 2.103 11.778 -1.7355 -0.1108 -1.4878 16716TIP3 H2 6723 11.400 2.015 11.899 -0.0101 -1.3789 -2.7211 16717TIP3 OH2 6724 3.713 2.200 10.829 -0.0624 -0.6943 -0.1751 16717TIP3 H1 6725 3.766 2.280 10.821 -1.2462 0.0976 -0.2315 16717TIP3 H2 6726 3.775 2.129 10.812 1.1061 0.1843 0.2979 16718TIP3 OH2 6727 0.790 0.942 2.639 0.5014 0.2781 0.1894 16718TIP3 H1 6728 0.721 1.008 2.647 -0.1217 -0.4987 1.5483 16718TIP3 H2 6729 0.869 0.987 2.669 0.6418 1.2003 -1.4654 16719TIP3 OH2 6730 10.152 4.392 0.237 0.0338 0.9333 -0.1001 16719TIP3 H1 6731 10.078 4.371 0.293 1.3373 0.8941 1.6924 16719TIP3 H2 6732 10.130 4.354 0.152 -1.0909 -0.8537 0.9465 16720TIP3 OH2 6733 4.193 5.315 9.336 0.3436 0.3191 -0.2841 16720TIP3 H1 6734 4.136 5.390 9.318 -0.1596 0.1265 0.4631 16720TIP3 H2 6735 4.245 5.305 9.256 -0.5621 0.5931 -0.9341 16721TIP3 OH2 6736 0.947 10.830 12.626 0.0692 -0.3216 -0.2339 16721TIP3 H1 6737 0.920 10.757 12.570 -0.3964 -0.5455 0.2780 16721TIP3 H2 6738 0.880 10.834 12.694 -0.9174 1.6871 -1.2237 16722TIP3 OH2 6739 7.332 5.611 0.338 -0.0779 -0.3340 0.2728 16722TIP3 H1 6740 7.362 5.521 0.346 1.4888 0.0329 -0.8288 16722TIP3 H2 6741 7.263 5.608 0.272 1.7095 -0.4440 -1.6987 16723TIP3 OH2 6742 1.678 1.607 2.782 -0.3928 -0.1538 -0.1246 16723TIP3 H1 6743 1.672 1.698 2.755 0.8028 -0.1264 -0.3313 16723TIP3 H2 6744 1.702 1.559 2.702 1.2275 -0.3315 0.4433 16724TIP3 OH2 6745 9.800 2.706 1.981 0.2687 0.3246 0.2910 16724TIP3 H1 6746 9.809 2.612 1.963 -0.2203 0.3873 -0.3426 16724TIP3 H2 6747 9.709 2.726 1.957 0.4649 1.0223 0.1020 16725TIP3 OH2 6748 8.677 5.664 3.709 -0.6731 0.3410 0.0651 16725TIP3 H1 6749 8.629 5.741 3.741 0.3798 0.9893 0.1144 16725TIP3 H2 6750 8.742 5.699 3.649 -1.4870 -0.7100 -1.4965 16726TIP3 OH2 6751 10.821 8.287 13.195 0.5677 -0.7793 0.2692 16726TIP3 H1 6752 10.838 8.359 13.256 1.5984 -0.6542 -0.1514 16726TIP3 H2 6753 10.749 8.238 13.235 -0.2959 0.5866 0.4707 16727TIP3 OH2 6754 9.808 0.695 13.313 -0.7275 -0.0767 0.4466 16727TIP3 H1 6755 9.762 0.692 13.229 0.2067 -0.4325 -0.0689 16727TIP3 H2 6756 9.786 0.780 13.350 1.2131 1.4259 -1.5644 16728TIP3 OH2 6757 1.793 9.567 12.483 -0.4174 0.2685 0.3380 16728TIP3 H1 6758 1.706 9.590 12.514 0.2124 1.5818 1.2392 16728TIP3 H2 6759 1.836 9.526 12.558 0.4433 1.6080 0.6134 16729TIP3 OH2 6760 7.595 3.712 0.972 0.2335 -0.1775 -1.1807 16729TIP3 H1 6761 7.608 3.807 0.981 -0.3380 -0.1230 -0.8694 16729TIP3 H2 6762 7.673 3.674 1.012 0.3154 0.1562 -1.0140 16730TIP3 OH2 6763 4.056 3.699 0.295 -0.5353 0.5748 -0.5262 16730TIP3 H1 6764 3.962 3.687 0.282 -0.4413 -1.5055 0.2551 16730TIP3 H2 6765 4.094 3.684 0.208 -0.9494 2.2478 -1.0247 16731TIP3 OH2 6766 5.106 5.539 9.692 -0.0885 -0.2687 -0.3334 16731TIP3 H1 6767 5.038 5.603 9.713 0.5081 0.1071 0.5161 16731TIP3 H2 6768 5.073 5.493 9.614 -2.0413 -1.1583 0.9248 16732TIP3 OH2 6769 11.326 5.110 0.338 0.0410 -0.0770 0.4640 16732TIP3 H1 6770 11.259 5.056 0.379 -1.7053 0.6933 -1.1935 16732TIP3 H2 6771 11.359 5.166 0.409 -0.8344 -0.7034 1.3877 16733TIP3 OH2 6772 3.905 1.147 10.152 -0.5338 0.1180 -0.0627 16733TIP3 H1 6773 3.979 1.156 10.211 0.7561 -0.8328 -1.4556 16733TIP3 H2 6774 3.882 1.236 10.127 1.5869 0.3839 -1.2881 16734TIP3 OH2 6775 4.020 8.545 12.962 -0.0509 -0.5662 -0.2524 16734TIP3 H1 6776 4.006 8.469 12.906 -2.2707 -0.3651 -0.0795 16734TIP3 H2 6777 4.024 8.620 12.902 -6.2833 0.2157 -0.4010 16735TIP3 OH2 6778 5.007 2.807 10.485 0.3248 -0.2566 0.0647 16735TIP3 H1 6779 4.928 2.823 10.537 -1.0471 0.0894 -2.0071 16735TIP3 H2 6780 5.001 2.715 10.460 0.7016 -0.2894 0.0846 16736TIP3 OH2 6781 3.981 3.535 13.542 -0.4233 0.6801 0.0215 16736TIP3 H1 6782 3.915 3.596 13.507 -1.0798 0.0087 0.0555 16736TIP3 H2 6783 4.010 3.485 13.465 -0.8332 0.1695 0.1879 16737TIP3 OH2 6784 8.694 11.440 8.594 -0.1852 0.4066 -0.3711 16737TIP3 H1 6785 8.630 11.500 8.558 -0.2683 0.5662 0.0351 16737TIP3 H2 6786 8.768 11.495 8.620 0.1243 0.2240 -0.8469 16738TIP3 OH2 6787 5.119 10.740 1.841 0.1294 0.3599 -0.1917 16738TIP3 H1 6788 5.050 10.675 1.838 0.2100 0.3089 -1.2878 16738TIP3 H2 6789 5.075 10.823 1.825 0.4255 0.2279 -1.7823 16739TIP3 OH2 6790 10.718 9.941 4.478 -0.0651 -0.0971 0.4200 16739TIP3 H1 6791 10.747 10.032 4.470 2.9584 -1.0214 -0.4058 16739TIP3 H2 6792 10.735 9.902 4.392 -0.8421 -1.5711 0.8929 16740TIP3 OH2 6793 2.262 7.068 8.262 -0.2179 0.0588 0.0656 16740TIP3 H1 6794 2.352 7.046 8.287 0.1737 -0.0943 -1.3731 16740TIP3 H2 6795 2.254 7.162 8.282 -0.3808 -0.3035 1.9173 16741TIP3 OH2 6796 3.531 0.284 2.380 -0.0177 -0.1670 0.5287 16741TIP3 H1 6797 3.435 0.277 2.373 0.0745 -0.5200 -0.4451 16741TIP3 H2 6798 3.564 0.202 2.344 0.6249 -0.6172 2.0697 16742TIP3 OH2 6799 6.319 4.225 2.069 -0.0678 -0.5661 -0.2094 16742TIP3 H1 6800 6.356 4.287 2.007 -2.0460 -0.9289 -1.8473 16742TIP3 H2 6801 6.271 4.162 2.015 -1.8609 -0.9044 1.6656 16743TIP3 OH2 6802 8.518 2.567 13.130 0.1368 -0.0806 0.1488 16743TIP3 H1 6803 8.427 2.577 13.100 0.3125 -0.9940 -0.7583 16743TIP3 H2 6804 8.563 2.643 13.093 -0.2825 0.4568 0.7279 16744TIP3 OH2 6805 0.931 5.962 9.381 0.5391 -0.3890 0.1428 16744TIP3 H1 6806 0.868 5.895 9.354 -0.3146 1.0636 -1.6798 16744TIP3 H2 6807 0.934 5.954 9.476 0.9536 -3.3977 -0.0205 16745TIP3 OH2 6808 7.477 7.754 9.319 0.1769 0.1526 -0.0426 16745TIP3 H1 6809 7.433 7.685 9.269 -0.9417 -0.4313 1.6966 16745TIP3 H2 6810 7.410 7.819 9.336 0.3713 0.0317 1.2511 16746TIP3 OH2 6811 3.666 9.140 10.032 0.0093 0.2355 -0.2824 16746TIP3 H1 6812 3.697 9.123 9.943 1.4647 0.1820 0.2075 16746TIP3 H2 6813 3.681 9.057 10.078 -0.1049 0.4674 0.1768 16747TIP3 OH2 6814 5.698 11.219 1.651 -0.0177 0.2376 -0.0681 16747TIP3 H1 6815 5.604 11.208 1.638 0.1379 -0.5322 -0.5924 16747TIP3 H2 6816 5.727 11.136 1.687 0.2048 1.0222 1.6732 16748TIP3 OH2 6817 0.964 5.029 12.395 0.3045 0.3336 0.7210 16748TIP3 H1 6818 1.011 5.084 12.332 0.9435 1.2546 1.9671 16748TIP3 H2 6819 1.027 4.960 12.418 -0.7702 -1.5377 -1.4735 16749TIP3 OH2 6820 0.327 7.019 13.244 0.2345 0.0510 -0.2877 16749TIP3 H1 6821 0.251 7.077 13.247 -0.2452 -0.5324 -1.0165 16749TIP3 H2 6822 0.401 7.076 13.267 -0.1580 1.0806 -1.4476 16750TIP3 OH2 6823 8.920 1.084 13.581 -0.3949 0.0211 -0.5875 16750TIP3 H1 6824 8.985 1.072 13.512 -1.0515 0.2829 -1.2605 16750TIP3 H2 6825 8.940 1.016 13.645 1.1847 0.7295 -0.2797 16751TIP3 OH2 6826 10.337 5.166 11.116 -0.3679 0.4532 -0.2744 16751TIP3 H1 6827 10.369 5.079 11.092 -0.0687 0.7416 -0.9340 16751TIP3 H2 6828 10.337 5.215 11.034 -1.0653 0.9126 -0.0034 16752TIP3 OH2 6829 7.233 3.617 11.138 0.8606 0.0198 0.2036 16752TIP3 H1 6830 7.242 3.605 11.233 -1.1568 1.3421 0.6198 16752TIP3 H2 6831 7.316 3.655 11.111 1.7973 -1.1739 1.2828 16753TIP3 OH2 6832 3.816 5.055 10.302 -0.6018 0.0508 -0.4883 16753TIP3 H1 6833 3.722 5.069 10.311 -0.3126 2.5819 -0.6728 16753TIP3 H2 6834 3.850 5.068 10.391 -0.4091 -0.7082 -0.4510 16754TIP3 OH2 6835 3.403 1.892 4.513 0.0590 0.5918 -0.2959 16754TIP3 H1 6836 3.363 1.914 4.597 1.2668 -0.1886 0.5142 16754TIP3 H2 6837 3.461 1.818 4.533 -1.9685 -1.7634 -2.3788 16755TIP3 OH2 6838 5.211 0.457 10.776 0.3491 0.4194 0.1235 16755TIP3 H1 6839 5.196 0.363 10.766 -0.6479 0.5689 0.1294 16755TIP3 H2 6840 5.204 0.492 10.687 2.8802 0.2246 -0.2253 16756TIP3 OH2 6841 4.651 8.918 11.949 0.8698 0.3061 -0.4839 16756TIP3 H1 6842 4.704 8.998 11.943 2.7423 -0.9671 -3.2631 16756TIP3 H2 6843 4.575 8.944 12.001 2.1582 3.4184 0.1254 16757TIP3 OH2 6844 11.248 5.677 12.788 0.6230 -0.0155 0.2155 16757TIP3 H1 6845 11.228 5.651 12.877 -0.4355 -1.2111 -0.3419 16757TIP3 H2 6846 11.319 5.742 12.797 0.6945 -0.2860 1.8800 16758TIP3 OH2 6847 6.152 6.270 2.850 -0.3482 -0.6234 0.0995 16758TIP3 H1 6848 6.238 6.230 2.839 -0.6129 -1.0793 -0.3319 16758TIP3 H2 6849 6.091 6.196 2.855 -0.7695 -0.2954 -0.0562 16759TIP3 OH2 6850 11.301 9.763 1.660 -0.6476 -0.1344 -0.6009 16759TIP3 H1 6851 11.224 9.787 1.711 0.1927 3.0064 -0.6415 16759TIP3 H2 6852 11.300 9.667 1.660 -2.9963 -0.2310 1.7136 16760TIP3 OH2 6853 4.884 2.374 13.218 -0.7010 -0.2164 0.4086 16760TIP3 H1 6854 4.870 2.399 13.126 0.0980 0.4961 0.4698 16760TIP3 H2 6855 4.801 2.333 13.244 -1.4132 0.7508 -0.2492 16761TIP3 OH2 6856 8.507 8.281 9.480 -0.6616 0.3818 0.3040 16761TIP3 H1 6857 8.580 8.312 9.425 -0.4417 -1.4805 -0.5507 16761TIP3 H2 6858 8.430 8.289 9.424 -0.5332 -0.9249 -0.1089 16762TIP3 OH2 6859 1.302 2.508 1.567 0.8872 0.4913 0.1644 16762TIP3 H1 6860 1.229 2.505 1.629 1.9053 0.4476 1.4325 16762TIP3 H2 6861 1.324 2.416 1.552 0.5940 0.5009 -0.3264 16763TIP3 OH2 6862 10.825 2.824 13.448 -0.0918 -0.1993 0.2027 16763TIP3 H1 6863 10.782 2.867 13.374 1.2953 -0.5633 -0.8455 16763TIP3 H2 6864 10.810 2.731 13.435 0.2765 -0.2743 0.2942 16764TIP3 OH2 6865 9.474 10.339 1.494 0.7342 -0.0360 -0.1808 16764TIP3 H1 6866 9.443 10.377 1.576 0.6257 -0.2440 -0.1229 16764TIP3 H2 6867 9.540 10.275 1.522 2.0855 1.2250 -0.3657 16765TIP3 OH2 6868 5.416 0.534 9.416 -0.0379 -0.0274 -0.3246 16765TIP3 H1 6869 5.427 0.568 9.505 -0.6051 1.2389 -0.7181 16765TIP3 H2 6870 5.505 0.517 9.386 0.1628 -0.3694 0.4529 16766TIP3 OH2 6871 1.038 11.579 8.908 0.0107 0.3084 -0.0986 16766TIP3 H1 6872 0.945 11.599 8.903 -0.6507 -2.5995 -2.8005 16766TIP3 H2 6873 1.070 11.594 8.819 1.4004 -1.6206 0.0256 16767TIP3 OH2 6874 1.335 0.233 11.445 0.2432 0.3744 0.1120 16767TIP3 H1 6875 1.296 0.313 11.411 -0.5610 -0.2960 -0.5815 16767TIP3 H2 6876 1.297 0.163 11.392 -0.1046 -0.5955 1.5885 16768TIP3 OH2 6877 8.571 10.200 10.935 0.1913 -0.2014 0.7442 16768TIP3 H1 6878 8.568 10.177 10.842 2.1639 0.2825 0.5113 16768TIP3 H2 6879 8.648 10.155 10.969 0.4681 0.9551 1.7375 16769TIP3 OH2 6880 7.324 1.167 13.276 -0.3216 0.0723 -0.3730 16769TIP3 H1 6881 7.405 1.119 13.257 -0.6460 -0.0784 -1.4331 16769TIP3 H2 6882 7.290 1.125 13.355 0.8676 0.4524 0.3778 16770TIP3 OH2 6883 9.055 4.935 10.490 0.4865 -0.8977 0.5129 16770TIP3 H1 6884 9.135 4.970 10.453 -0.4648 1.7526 0.7799 16770TIP3 H2 6885 9.040 4.854 10.442 2.4998 -0.6886 -0.5694 16771TIP3 OH2 6886 4.621 1.850 13.502 0.7560 0.1439 -0.1737 16771TIP3 H1 6887 4.656 1.762 13.518 -1.3517 -0.4010 2.0212 16771TIP3 H2 6888 4.574 1.842 13.419 -0.1305 -1.0728 0.4147 16772TIP3 OH2 6889 5.499 0.052 12.213 -0.5740 -0.1359 -0.2239 16772TIP3 H1 6890 5.539 0.030 12.297 -0.5443 0.6772 -0.0205 16772TIP3 H2 6891 5.476 0.144 12.221 0.2260 0.1910 -1.4321 16773TIP3 OH2 6892 3.731 5.892 9.950 0.3047 0.5785 0.4142 16773TIP3 H1 6893 3.719 5.857 10.038 1.2242 0.6317 0.5653 16773TIP3 H2 6894 3.645 5.928 9.926 0.2022 1.0990 1.5239 16774TIP3 OH2 6895 3.171 7.023 2.177 0.2234 0.9711 0.5847 16774TIP3 H1 6896 3.193 7.073 2.256 0.3163 -1.1503 1.9969 16774TIP3 H2 6897 3.078 7.039 2.163 0.1617 1.2363 1.2489 16775TIP3 OH2 6898 11.406 5.503 13.151 -0.0437 -0.0436 0.0566 16775TIP3 H1 6899 11.418 5.408 13.144 -0.0018 -0.0702 0.4772 16775TIP3 H2 6900 11.463 5.529 13.223 -0.5985 0.1926 0.4186 16776TIP3 OH2 6901 8.588 4.130 12.888 0.1336 -0.2981 0.0999 16776TIP3 H1 6902 8.497 4.102 12.879 0.2678 -1.0165 0.8169 16776TIP3 H2 6903 8.616 4.149 12.799 -0.1865 -1.8355 -0.3635 16777TIP3 OH2 6904 10.647 6.319 8.499 -0.0209 -0.1568 0.4224 16777TIP3 H1 6905 10.559 6.320 8.463 0.4248 -0.1411 -0.7072 16777TIP3 H2 6906 10.696 6.380 8.444 0.6879 -0.1400 1.0570 16778TIP3 OH2 6907 6.064 1.051 10.792 0.0592 -0.2563 0.4400 16778TIP3 H1 6908 6.141 1.065 10.737 -0.3826 -0.0214 -0.1223 16778TIP3 H2 6909 5.991 1.085 10.741 -0.6441 -1.8358 0.3297 16779TIP3 OH2 6910 5.388 1.019 2.079 0.5561 0.0652 -0.1435 16779TIP3 H1 6911 5.459 1.034 2.141 -0.3392 -0.6113 1.0980 16779TIP3 H2 6912 5.318 0.982 2.133 -0.3753 -0.2044 -1.5139 16780TIP3 OH2 6913 4.044 9.423 2.662 0.4297 -0.1832 0.4509 16780TIP3 H1 6914 4.114 9.458 2.717 -0.3739 0.5552 1.0360 16780TIP3 H2 6915 4.027 9.336 2.697 -0.2602 0.3839 1.5889 16781TIP3 OH2 6916 2.624 6.908 8.529 -0.1264 0.2909 -0.4375 16781TIP3 H1 6917 2.577 6.833 8.566 -1.0709 -0.1429 -2.3722 16781TIP3 H2 6918 2.669 6.947 8.604 -0.5260 -1.5212 0.8305 16782TIP3 OH2 6919 9.718 10.773 9.801 -0.2130 0.2861 0.0156 16782TIP3 H1 6920 9.646 10.744 9.857 -0.7668 0.5171 -0.5643 16782TIP3 H2 6921 9.702 10.867 9.789 0.6378 0.5161 0.5310 16783TIP3 OH2 6922 7.654 3.844 10.505 -0.1015 0.0400 0.2942 16783TIP3 H1 6923 7.738 3.845 10.460 0.1873 1.1107 0.8211 16783TIP3 H2 6924 7.636 3.937 10.525 -0.7548 -0.2910 1.3624 16784TIP3 OH2 6925 4.525 3.750 11.118 -0.3911 0.0285 0.3753 16784TIP3 H1 6926 4.469 3.682 11.154 -0.6388 -0.5342 -1.0064 16784TIP3 H2 6927 4.539 3.723 11.027 -0.6401 1.8986 -0.2562 16785TIP3 OH2 6928 9.870 11.342 0.549 0.1816 0.1301 -0.1466 16785TIP3 H1 6929 9.788 11.378 0.515 -0.9056 -0.3359 1.8355 16785TIP3 H2 6930 9.877 11.255 0.509 -0.8347 -0.2324 0.4397 16786TIP3 OH2 6931 3.843 2.687 10.428 0.5615 0.0870 -0.1889 16786TIP3 H1 6932 3.821 2.748 10.358 -1.3992 -0.1564 0.1486 16786TIP3 H2 6933 3.828 2.736 10.508 4.6388 1.0156 0.2202 16787TIP3 OH2 6934 7.124 4.974 8.775 -0.1518 -0.4185 -0.7916 16787TIP3 H1 6935 7.037 4.934 8.784 -0.3721 0.3305 0.6236 16787TIP3 H2 6936 7.106 5.065 8.752 0.1608 0.2412 1.3726 16788TIP3 OH2 6937 1.990 9.361 9.627 0.5096 -0.7456 0.5709 16788TIP3 H1 6938 2.083 9.377 9.641 0.2437 0.4579 1.0404 16788TIP3 H2 6939 1.958 9.333 9.713 0.1297 0.4133 0.8146 16789TIP3 OH2 6940 10.746 11.149 13.185 -0.1116 0.4246 -0.2705 16789TIP3 H1 6941 10.723 11.063 13.220 0.6737 0.5980 0.6901 16789TIP3 H2 6942 10.715 11.211 13.250 2.0186 0.7152 0.5369 16790TIP3 OH2 6943 2.724 0.886 3.432 -0.2810 0.2363 -0.3920 16790TIP3 H1 6944 2.646 0.905 3.484 -0.9440 0.8289 -1.5494 16790TIP3 H2 6945 2.710 0.799 3.397 0.2709 -0.2578 0.5636 16791TIP3 OH2 6946 6.514 0.447 0.882 0.2640 0.0894 0.2070 16791TIP3 H1 6947 6.423 0.416 0.879 -0.0480 1.0563 -0.7163 16791TIP3 H2 6948 6.508 0.537 0.915 0.8620 0.2373 -0.0752 16792TIP3 OH2 6949 6.769 2.012 10.429 -0.2446 -0.6887 0.1948 16792TIP3 H1 6950 6.679 1.981 10.435 -0.8084 0.8999 0.3461 16792TIP3 H2 6951 6.783 2.031 10.337 -1.0037 1.5897 0.4827 16793TIP3 OH2 6952 1.459 6.784 11.487 -0.7189 -0.6273 -0.2385 16793TIP3 H1 6953 1.482 6.695 11.459 -1.4195 -0.4627 -1.4036 16793TIP3 H2 6954 1.478 6.785 11.581 -0.1988 -1.8406 -0.3094 16794TIP3 OH2 6955 2.822 9.934 11.640 0.2372 0.4601 -0.2187 16794TIP3 H1 6956 2.822 9.839 11.655 -1.6468 0.3370 -0.7934 16794TIP3 H2 6957 2.773 9.970 11.714 0.5124 0.9518 -0.2714 16795TIP3 OH2 6958 11.429 7.082 3.555 0.3183 0.3417 0.3570 16795TIP3 H1 6959 11.437 7.028 3.476 2.5470 -1.9812 2.0042 16795TIP3 H2 6960 11.338 7.072 3.582 -0.0944 -0.0208 -1.0571 16796TIP3 OH2 6961 5.633 0.233 2.653 -0.1635 0.3611 1.0299 16796TIP3 H1 6962 5.575 0.271 2.586 0.7646 0.4886 0.2850 16796TIP3 H2 6963 5.691 0.305 2.678 1.1703 -0.3575 0.1030 16797TIP3 OH2 6964 9.406 7.683 9.552 -0.8593 -0.2612 0.0752 16797TIP3 H1 6965 9.475 7.617 9.563 -0.0932 0.5101 -0.0058 16797TIP3 H2 6966 9.453 7.763 9.532 -1.7742 0.3694 0.4026 16798TIP3 OH2 6967 8.434 10.420 3.793 0.2433 0.0176 0.1765 16798TIP3 H1 6968 8.358 10.476 3.807 0.4146 0.3229 -0.0932 16798TIP3 H2 6969 8.454 10.385 3.880 1.4803 2.1232 0.8166 16799TIP3 OH2 6970 7.001 10.447 9.693 -0.0404 -0.5081 -0.1738 16799TIP3 H1 6971 7.023 10.399 9.773 2.6698 0.7299 -0.0754 16799TIP3 H2 6972 7.031 10.391 9.622 -0.9674 -0.8784 -0.2969 16800TIP3 OH2 6973 2.227 1.090 11.998 -0.2524 0.2694 -0.5297 16800TIP3 H1 6974 2.254 1.137 12.076 -2.5243 1.2494 -0.2456 16800TIP3 H2 6975 2.181 1.155 11.945 -0.6891 -0.8795 -1.6302 16801TIP3 OH2 6976 6.848 10.601 10.628 -0.1736 -0.1310 0.0978 16801TIP3 H1 6977 6.917 10.538 10.648 0.6350 -0.1440 -2.4175 16801TIP3 H2 6978 6.768 10.548 10.626 0.1558 -0.6388 0.2700 16802TIP3 OH2 6979 11.319 8.806 12.762 0.2831 0.0829 0.0374 16802TIP3 H1 6980 11.254 8.849 12.818 0.0564 0.6057 -0.6184 16802TIP3 H2 6981 11.336 8.869 12.692 1.1472 -0.2451 -0.0584 16803TIP3 OH2 6982 8.445 10.094 1.678 -0.1208 0.2741 -0.2846 16803TIP3 H1 6983 8.420 10.033 1.747 0.7596 1.5343 1.2305 16803TIP3 H2 6984 8.478 10.039 1.607 -1.0315 -1.0576 0.2829 16804TIP3 OH2 6985 11.089 6.346 12.846 -0.3227 0.2325 -0.2048 16804TIP3 H1 6986 11.168 6.366 12.796 -1.1554 -2.4852 -2.8830 16804TIP3 H2 6987 11.017 6.383 12.795 -0.9679 1.7579 1.6668 16805TIP3 OH2 6988 4.136 2.340 12.769 0.4483 -0.5259 -0.3304 16805TIP3 H1 6989 4.128 2.432 12.795 1.3339 -0.6090 0.2944 16805TIP3 H2 6990 4.125 2.341 12.674 -1.8443 -0.0803 -0.1128 16806TIP3 OH2 6991 6.286 2.770 10.561 0.5979 -0.5476 0.2869 16806TIP3 H1 6992 6.357 2.742 10.504 0.7783 0.6133 -0.0872 16806TIP3 H2 6993 6.322 2.843 10.611 -0.2642 -0.0672 0.2312 16807TIP3 OH2 6994 6.871 1.850 1.691 0.1070 0.6807 -0.6045 16807TIP3 H1 6995 6.785 1.893 1.691 0.2015 0.8711 -1.2997 16807TIP3 H2 6996 6.856 1.766 1.648 0.4992 1.1911 -1.7593 16808TIP3 OH2 6997 7.840 0.712 13.260 0.5647 0.2857 0.5577 16808TIP3 H1 6998 7.837 0.754 13.346 1.1594 1.2499 0.1182 16808TIP3 H2 6999 7.751 0.720 13.226 0.1125 -0.8335 1.4085 16809TIP3 OH2 7000 5.778 3.196 10.880 0.5030 -0.1192 0.6346 16809TIP3 H1 7001 5.767 3.213 10.786 -0.2213 -3.1848 0.0511 16809TIP3 H2 7002 5.710 3.249 10.921 -0.4162 -0.1187 -0.7815 16810TIP3 OH2 7003 4.007 11.301 2.075 -0.2362 0.1041 -0.0749 16810TIP3 H1 7004 4.016 11.375 2.134 -1.3882 0.3266 -0.1547 16810TIP3 H2 7005 4.096 11.278 2.051 0.4301 -0.9885 2.9588 16811TIP3 OH2 7006 9.720 8.361 10.055 -0.1034 -0.3266 -0.4643 16811TIP3 H1 7007 9.632 8.369 10.016 -0.9249 1.2180 1.5111 16811TIP3 H2 7008 9.746 8.452 10.072 1.6103 -0.8040 -0.3811 16812TIP3 OH2 7009 10.550 5.328 12.287 0.3888 -0.1504 0.0947 16812TIP3 H1 7010 10.498 5.402 12.317 -0.2945 -0.5580 -0.0555 16812TIP3 H2 7011 10.640 5.359 12.289 -0.0335 1.4301 -2.0796 16813TIP3 OH2 7012 9.906 1.996 0.942 0.1266 -0.1411 -0.2078 16813TIP3 H1 7013 9.986 1.989 0.994 -0.5854 -2.9100 0.6694 16813TIP3 H2 7014 9.840 2.028 1.004 -0.7111 -3.3973 0.7363 16814TIP3 OH2 7015 9.262 6.488 13.222 0.2900 -0.6763 0.3421 16814TIP3 H1 7016 9.290 6.569 13.266 0.0506 -0.3845 -0.0372 16814TIP3 H2 7017 9.334 6.427 13.238 1.4245 0.2220 -1.0859 16815TIP3 OH2 7018 5.798 1.271 0.667 0.3821 0.0401 -0.9666 16815TIP3 H1 7019 5.760 1.356 0.688 2.1775 0.9469 -1.1884 16815TIP3 H2 7020 5.791 1.265 0.571 0.7340 0.2091 -1.0081 16816TIP3 OH2 7021 3.070 8.295 11.872 0.0997 -0.4023 0.2892 16816TIP3 H1 7022 3.148 8.239 11.875 0.5200 0.1770 0.3429 16816TIP3 H2 7023 3.105 8.384 11.870 -0.5623 -0.0671 2.0537 16817TIP3 OH2 7024 4.754 11.437 4.170 -0.3479 -0.0603 0.7555 16817TIP3 H1 7025 4.842 11.433 4.133 -0.2544 -0.7801 1.0400 16817TIP3 H2 7026 4.752 11.367 4.235 -1.9622 -1.7728 -1.0074 16818TIP3 OH2 7027 11.474 5.230 13.122 0.3418 0.2435 0.1802 16818TIP3 H1 7028 11.383 5.206 13.139 0.5194 0.7918 2.1636 16818TIP3 H2 7029 11.501 5.173 13.050 -2.0799 1.2976 -1.6964 16819TIP3 OH2 7030 2.818 2.340 2.069 0.5310 -0.0900 -0.4496 16819TIP3 H1 7031 2.858 2.426 2.074 -0.3136 0.2633 1.2811 16819TIP3 H2 7032 2.724 2.357 2.077 0.3466 -1.1570 -0.2063 16820TIP3 OH2 7033 8.949 9.696 9.966 -0.0688 0.2420 0.2831 16820TIP3 H1 7034 9.029 9.749 9.961 -0.6329 1.0414 -0.5292 16820TIP3 H2 7035 8.945 9.667 10.057 0.6480 0.9703 0.5570 16821TIP3 OH2 7036 9.971 10.439 8.228 0.6613 0.6216 0.2169 16821TIP3 H1 7037 10.037 10.395 8.173 -0.1619 -0.8096 0.3174 16821TIP3 H2 7038 9.921 10.493 8.167 -0.5703 -1.3326 -0.6263 16822TIP3 OH2 7039 6.251 6.563 3.161 -0.1696 -0.4580 0.0067 16822TIP3 H1 7040 6.281 6.518 3.239 1.1328 0.8390 0.2987 16822TIP3 H2 7041 6.326 6.615 3.132 -0.7816 -0.5001 -1.8069 16823TIP3 OH2 7042 4.319 2.097 11.875 0.3500 0.0776 0.0243 16823TIP3 H1 7043 4.248 2.126 11.817 -0.3919 -0.1186 0.8202 16823TIP3 H2 7044 4.301 2.005 11.891 0.8198 0.0145 0.1961 16824TIP3 OH2 7045 1.729 6.389 11.769 -0.3381 0.0360 0.1617 16824TIP3 H1 7046 1.671 6.321 11.735 0.2610 -0.8045 0.7934 16824TIP3 H2 7047 1.813 6.346 11.780 0.0962 0.9261 0.4032 16825TIP3 OH2 7048 2.185 1.184 10.855 -0.2363 -0.1116 0.4219 16825TIP3 H1 7049 2.092 1.166 10.867 -0.0350 -2.7559 -1.1944 16825TIP3 H2 7050 2.196 1.276 10.882 -3.5631 0.7414 -0.6976 16826TIP3 OH2 7051 10.581 10.255 0.485 -0.6637 0.4844 0.1635 16826TIP3 H1 7052 10.639 10.182 0.466 -1.7374 -0.6336 1.0001 16826TIP3 H2 7053 10.586 10.311 0.408 0.2354 -0.4294 -0.4605 16827TIP3 OH2 7054 3.234 1.270 10.845 -0.4325 0.0375 -0.1755 16827TIP3 H1 7055 3.210 1.294 10.755 -2.5588 0.7415 0.5302 16827TIP3 H2 7056 3.329 1.282 10.848 -0.0365 -1.6379 -2.7890 16828TIP3 OH2 7057 7.838 2.555 11.453 0.2078 -0.1334 -0.4481 16828TIP3 H1 7058 7.799 2.591 11.373 0.9280 1.0555 -0.2885 16828TIP3 H2 7059 7.806 2.613 11.523 -1.5670 -1.9738 0.3781 16829TIP3 OH2 7060 5.735 0.943 9.555 0.7864 -0.0332 -0.4217 16829TIP3 H1 7061 5.828 0.919 9.560 0.1597 -2.5397 1.4590 16829TIP3 H2 7062 5.703 0.899 9.476 0.7290 -1.2894 0.2707 16830TIP3 OH2 7063 7.772 8.927 11.839 0.2694 0.2327 0.4384 16830TIP3 H1 7064 7.730 8.983 11.905 1.0999 -0.0909 1.2642 16830TIP3 H2 7065 7.699 8.884 11.794 -0.3931 2.0694 -0.3169 16831TIP3 OH2 7066 9.744 3.506 12.510 0.2310 0.0338 0.1517 16831TIP3 H1 7067 9.674 3.442 12.494 -0.0559 -0.3166 2.4148 16831TIP3 H2 7068 9.798 3.504 12.431 -1.1099 -1.2562 -0.7820 16832TIP3 OH2 7069 8.569 2.756 0.530 0.0265 -0.0808 -0.0253 16832TIP3 H1 7070 8.476 2.765 0.549 -0.7450 1.5885 -3.6714 16832TIP3 H2 7071 8.575 2.764 0.435 3.9688 0.6599 0.1086 16833TIP3 OH2 7072 5.465 4.804 2.865 -0.0889 0.2873 -0.0754 16833TIP3 H1 7073 5.487 4.816 2.957 0.2858 -0.5242 -0.0519 16833TIP3 H2 7074 5.375 4.772 2.866 0.6632 -1.9971 0.1681 16834TIP3 OH2 7075 6.561 1.342 8.738 -0.3964 -0.0311 -0.0760 16834TIP3 H1 7076 6.486 1.288 8.762 0.5864 -0.7192 1.6077 16834TIP3 H2 7077 6.522 1.424 8.708 -1.8437 -0.5454 0.3034 16835TIP3 OH2 7078 3.541 1.361 10.878 0.3470 0.0661 -0.3679 16835TIP3 H1 7079 3.610 1.297 10.898 0.4639 0.8923 2.3236 16835TIP3 H2 7080 3.582 1.446 10.890 -1.2141 0.5933 2.1132 16836TIP3 OH2 7081 8.417 7.065 10.564 0.1858 -0.3320 -0.0384 16836TIP3 H1 7082 8.378 7.138 10.517 -0.8578 -1.3248 -0.7667 16836TIP3 H2 7083 8.343 7.006 10.581 1.3328 -2.2763 -1.4546 16837TIP3 OH2 7084 0.585 4.925 11.380 0.2021 -0.1925 -0.2764 16837TIP3 H1 7085 0.679 4.941 11.385 0.4560 -1.9137 1.9235 16837TIP3 H2 7086 0.545 4.999 11.425 0.7548 -0.9000 1.4648 16838TIP3 OH2 7087 10.039 8.202 11.498 -0.4899 -0.5118 -0.5069 16838TIP3 H1 7088 10.100 8.261 11.452 0.0125 -0.2416 0.4723 16838TIP3 H2 7089 9.972 8.260 11.533 -0.0445 -0.5139 0.3802 16839TIP3 OH2 7090 6.116 1.999 11.437 -0.2921 -0.4518 -0.6017 16839TIP3 H1 7091 6.200 1.955 11.421 -0.5139 -1.5533 0.9565 16839TIP3 H2 7092 6.059 1.968 11.366 0.8020 0.9630 -2.1650 16840TIP3 OH2 7093 6.830 0.644 10.555 0.0958 0.8271 0.4903 16840TIP3 H1 7094 6.829 0.566 10.611 -0.5036 -0.1513 -0.8320 16840TIP3 H2 7095 6.770 0.705 10.599 -0.0745 0.2291 1.1151 16841TIP3 OH2 7096 7.669 2.772 4.071 -0.0917 -0.1540 -0.1859 16841TIP3 H1 7097 7.637 2.860 4.052 2.2532 1.0143 0.8750 16841TIP3 H2 7098 7.739 2.785 4.135 -1.3922 -3.0541 2.0106 16842TIP3 OH2 7099 5.729 4.199 1.910 0.3638 0.0893 -0.0752 16842TIP3 H1 7100 5.637 4.175 1.898 0.2173 0.7584 -0.3432 16842TIP3 H2 7101 5.726 4.293 1.929 1.0802 0.3985 -1.4154 16843TIP3 OH2 7102 4.596 5.719 13.477 0.2800 0.1458 0.0618 16843TIP3 H1 7103 4.678 5.720 13.526 -1.4066 -1.9464 3.2637 16843TIP3 H2 7104 4.538 5.778 13.526 -1.2376 -1.4205 0.2603 16844TIP3 OH2 7105 9.419 9.693 10.526 0.7198 0.0491 0.0208 16844TIP3 H1 7106 9.447 9.762 10.586 -0.4660 0.9413 -0.4304 16844TIP3 H2 7107 9.478 9.701 10.451 1.2189 -0.0870 0.3909 16845TIP3 OH2 7108 1.172 0.509 1.741 -0.2411 -0.2629 0.2330 16845TIP3 H1 7109 1.264 0.520 1.764 0.4843 1.4028 -2.8936 16845TIP3 H2 7110 1.128 0.582 1.784 0.7041 1.4940 -1.6080 16846TIP3 OH2 7111 5.796 0.606 0.828 -0.2246 -0.0671 0.1277 16846TIP3 H1 7112 5.879 0.606 0.780 -0.1165 -0.8231 0.3090 16846TIP3 H2 7113 5.736 0.557 0.771 -0.9947 1.7937 -0.7410 16847TIP3 OH2 7114 2.186 9.033 11.751 -0.1815 -0.2142 0.3642 16847TIP3 H1 7115 2.265 9.036 11.805 0.0998 -1.9140 0.0859 16847TIP3 H2 7116 2.128 8.973 11.798 -0.5043 -0.5758 -0.4869 16848TIP3 OH2 7117 10.958 3.870 11.557 -0.3970 0.1060 0.2103 16848TIP3 H1 7118 10.881 3.920 11.583 0.6580 1.1302 1.4923 16848TIP3 H2 7119 11.030 3.933 11.562 0.9301 -1.4291 1.5216 16849TIP3 OH2 7120 3.679 10.464 12.590 0.4300 -0.2684 -0.3326 16849TIP3 H1 7121 3.594 10.460 12.546 -0.0382 -3.0075 0.6213 16849TIP3 H2 7122 3.729 10.528 12.539 -2.3427 1.9119 -0.5707 16850TIP3 OH2 7123 10.836 6.213 0.322 -0.1151 0.4046 0.1465 16850TIP3 H1 7124 10.886 6.291 0.297 -0.1438 -0.2380 -2.1344 16850TIP3 H2 7125 10.776 6.198 0.249 -2.2260 -0.0788 1.8711 16851TIP3 OH2 7126 0.202 1.982 12.107 -0.1010 0.9738 -0.4095 16851TIP3 H1 7127 0.295 1.966 12.091 0.2810 1.1626 1.4565 16851TIP3 H2 7128 0.191 1.970 12.201 -2.1329 0.2182 -0.6988 16852TIP3 OH2 7129 2.780 10.370 11.511 -0.7636 -0.1339 0.1982 16852TIP3 H1 7130 2.869 10.334 11.518 -0.4830 0.8224 2.2073 16852TIP3 H2 7131 2.791 10.464 11.528 -1.7638 0.6748 -2.8771 16853TIP3 OH2 7132 7.486 7.977 10.513 0.0656 -0.3159 0.1831 16853TIP3 H1 7133 7.506 8.066 10.483 1.2476 -0.5531 0.2420 16853TIP3 H2 7134 7.441 7.989 10.597 2.3785 0.1950 1.4285 16854TIP3 OH2 7135 2.490 0.484 11.832 -0.0423 0.2926 -0.0655 16854TIP3 H1 7136 2.411 0.514 11.787 0.0085 0.4706 -0.0405 16854TIP3 H2 7137 2.510 0.556 11.893 -0.2865 -0.0773 0.4603 16855TIP3 OH2 7138 1.804 1.745 9.603 -0.0655 -0.0904 0.4581 16855TIP3 H1 7139 1.845 1.832 9.603 -0.7510 0.2385 -0.4536 16855TIP3 H2 7140 1.847 1.699 9.531 -1.2889 0.2633 -0.5210 16856TIP3 OH2 7141 0.350 3.760 2.841 0.2681 -0.2098 0.0539 16856TIP3 H1 7142 0.400 3.749 2.922 2.9494 2.4570 -1.0562 16856TIP3 H2 7143 0.381 3.690 2.783 2.8513 1.3529 -0.5882 16857TIP3 OH2 7144 3.066 9.675 13.540 0.0025 -0.4117 -0.0161 16857TIP3 H1 7145 3.124 9.738 13.498 -0.1140 -1.2731 -1.5264 16857TIP3 H2 7146 3.116 9.644 13.616 1.9925 -1.8427 -1.7909 16858TIP3 OH2 7147 8.530 10.351 0.111 -0.0169 -0.2898 -0.3891 16858TIP3 H1 7148 8.466 10.315 0.172 0.7605 1.1159 1.3377 16858TIP3 H2 7149 8.485 10.353 0.026 -1.0149 -2.5973 0.0316 16859TIP3 OH2 7150 10.514 1.833 13.387 0.6852 -0.1530 -0.0934 16859TIP3 H1 7151 10.441 1.771 13.394 0.1698 0.2954 -1.1196 16859TIP3 H2 7152 10.570 1.795 13.319 -0.7423 1.4977 -2.3261 16860TIP3 OH2 7153 9.084 1.045 8.719 -0.3908 0.1666 -0.0437 16860TIP3 H1 7154 9.073 1.101 8.796 -0.5359 -1.4642 1.1732 16860TIP3 H2 7155 9.012 1.070 8.660 0.0534 1.8211 0.0600 16861TIP3 OH2 7156 6.570 0.586 10.907 -0.2763 -0.3551 0.3568 16861TIP3 H1 7157 6.539 0.514 10.961 -1.6732 -0.5336 -0.6132 16861TIP3 H2 7158 6.660 0.600 10.935 -0.6213 -1.1027 1.9908 16862TIP3 OH2 7159 5.937 2.334 2.418 -0.1486 0.0416 0.3616 16862TIP3 H1 7160 5.845 2.345 2.397 -0.5459 -1.9920 0.8573 16862TIP3 H2 7161 5.968 2.265 2.360 0.4438 -0.9199 1.7645 16863TIP3 OH2 7162 9.260 4.243 12.862 -0.5185 -0.2116 -0.3079 16863TIP3 H1 7163 9.235 4.208 12.947 -1.0123 -0.6136 -0.6104 16863TIP3 H2 7164 9.345 4.285 12.877 1.0771 -3.2032 -0.3305 16864TIP3 OH2 7165 11.211 10.436 10.607 -0.1837 0.0218 -0.2765 16864TIP3 H1 7166 11.210 10.527 10.634 1.1462 0.6672 -2.1942 16864TIP3 H2 7167 11.303 10.412 10.605 -0.5609 -1.7973 1.4239 16865TIP3 OH2 7168 10.866 2.202 9.077 -0.4137 0.2511 0.5106 16865TIP3 H1 7169 10.828 2.286 9.103 -1.1251 0.0087 0.2891 16865TIP3 H2 7170 10.800 2.163 9.019 0.5709 0.2144 -0.6221 16866TIP3 OH2 7171 11.022 8.285 2.592 -0.0803 0.4351 0.6484 16866TIP3 H1 7172 11.098 8.339 2.571 0.4949 -1.5182 -3.1464 16866TIP3 H2 7173 11.060 8.199 2.613 -1.1502 0.2251 1.8135 16867TIP3 OH2 7174 10.477 7.512 13.154 0.2151 -0.4814 0.8065 16867TIP3 H1 7175 10.462 7.421 13.176 1.0500 -0.3380 2.0613 16867TIP3 H2 7176 10.399 7.538 13.104 -0.0957 -1.8185 0.5524 16868TIP3 OH2 7177 11.064 10.645 0.658 0.2091 0.7031 0.2847 16868TIP3 H1 7178 11.046 10.703 0.584 0.5015 -0.6230 -0.8709 16868TIP3 H2 7179 10.989 10.657 0.716 -0.8489 0.5802 -0.9959 16869TIP3 OH2 7180 6.003 4.777 10.107 -0.0574 0.3156 0.5794 16869TIP3 H1 7181 5.946 4.827 10.165 2.4849 2.8305 1.1260 16869TIP3 H2 7182 5.991 4.818 10.021 -0.1191 -0.0907 0.3926 16870TIP3 OH2 7183 8.166 8.792 11.109 0.7644 0.0141 0.7556 16870TIP3 H1 7184 8.233 8.791 11.040 -0.9220 -1.0807 -0.9744 16870TIP3 H2 7185 8.164 8.702 11.142 -1.3676 -0.6464 -0.8904 16871TIP3 OH2 7186 10.789 9.836 10.685 0.5501 0.2641 0.5549 16871TIP3 H1 7187 10.832 9.800 10.763 1.1484 -1.7294 -0.6171 16871TIP3 H2 7188 10.847 9.905 10.655 1.5894 -0.5821 0.5420 16872TIP3 OH2 7189 1.444 0.403 10.310 -0.4390 -0.5132 0.4652 16872TIP3 H1 7190 1.393 0.348 10.369 -0.7212 -1.1017 -0.3194 16872TIP3 H2 7191 1.491 0.342 10.254 -1.4397 0.0038 -1.0080 16873TIP3 OH2 7192 7.652 9.362 11.742 0.2991 0.1290 -0.0733 16873TIP3 H1 7193 7.739 9.401 11.754 -0.0504 1.2342 -0.9577 16873TIP3 H2 7194 7.667 9.289 11.681 0.8600 -0.7770 1.1112 16874TIP3 OH2 7195 3.431 0.307 13.314 -0.3496 -0.0787 0.2543 16874TIP3 H1 7196 3.367 0.236 13.309 -0.7805 0.3088 0.2250 16874TIP3 H2 7197 3.514 0.266 13.293 -0.9377 -0.1035 -2.2570 16875TIP3 OH2 7198 8.125 9.252 2.892 -0.1411 -0.2017 -0.1689 16875TIP3 H1 7199 8.113 9.179 2.952 0.2711 -0.8137 -0.8124 16875TIP3 H2 7200 8.088 9.220 2.809 -3.1939 1.5472 0.3342 16876TIP3 OH2 7201 3.147 2.803 13.495 0.5801 0.2257 0.1654 16876TIP3 H1 7202 3.072 2.801 13.555 -0.0589 2.7933 -0.4036 16876TIP3 H2 7203 3.121 2.749 13.421 -0.6270 0.8761 0.0969 16877TIP3 OH2 7204 4.669 2.750 11.135 -0.3369 0.0059 -0.3239 16877TIP3 H1 7205 4.656 2.747 11.040 2.3840 0.5158 -0.8127 16877TIP3 H2 7206 4.638 2.665 11.167 -0.5395 -0.5020 -1.8053 16878TIP3 OH2 7207 3.773 0.249 0.591 0.0718 -0.2401 0.1403 16878TIP3 H1 7208 3.802 0.335 0.621 1.8835 -0.5107 -0.6998 16878TIP3 H2 7209 3.827 0.232 0.514 1.1166 -2.9559 1.3662 16879TIP3 OH2 7210 1.456 5.344 9.728 1.0478 -0.1568 0.8227 16879TIP3 H1 7211 1.539 5.371 9.766 0.6039 -0.7881 2.3601 16879TIP3 H2 7212 1.442 5.256 9.762 1.5670 -1.6652 -2.5306 16880TIP3 OH2 7213 7.901 5.961 1.144 0.5882 0.4521 0.4006 16880TIP3 H1 7214 7.834 5.986 1.207 0.4846 -1.8102 1.2828 16880TIP3 H2 7215 7.982 5.956 1.195 0.7909 0.0289 0.0468 16881TIP3 OH2 7216 5.569 6.736 0.345 -0.1881 0.0329 -0.3693 16881TIP3 H1 7217 5.525 6.755 0.428 1.5155 -0.0078 0.6093 16881TIP3 H2 7218 5.617 6.655 0.361 -0.1969 -0.2288 -1.5550 16882TIP3 OH2 7219 8.502 0.080 12.958 0.2054 0.1902 -0.4077 16882TIP3 H1 7220 8.485 0.120 13.043 -1.1376 -0.4801 -0.3297 16882TIP3 H2 7221 8.573 0.132 12.920 0.6372 0.6621 1.0001 16883TIP3 OH2 7222 3.048 0.351 10.258 0.1250 0.1747 0.0099 16883TIP3 H1 7223 2.990 0.304 10.318 -0.3980 0.9098 0.1016 16883TIP3 H2 7224 3.136 0.320 10.280 0.2870 2.2666 2.9654 16884TIP3 OH2 7225 6.158 11.183 10.462 -0.0371 -0.1320 -0.2545 16884TIP3 H1 7226 6.204 11.099 10.457 -1.8247 -1.6552 4.3054 16884TIP3 H2 7227 6.216 11.240 10.512 -0.9414 -0.4632 1.2348 16885TIP3 OH2 7228 1.592 4.394 12.315 -0.1351 0.1791 -0.5500 16885TIP3 H1 7229 1.580 4.315 12.262 -0.3134 0.0172 -0.2675 16885TIP3 H2 7230 1.503 4.421 12.337 -0.0651 0.3279 -0.4481 16886TIP3 OH2 7231 1.525 10.334 11.372 -0.2720 0.6715 0.4526 16886TIP3 H1 7232 1.439 10.326 11.415 -0.8034 -1.1052 -0.8426 16886TIP3 H2 7233 1.564 10.412 11.412 -1.5702 0.2866 2.6412 16887TIP3 OH2 7234 5.930 7.677 0.777 0.1586 0.2653 -0.1461 16887TIP3 H1 7235 5.843 7.670 0.816 -0.2276 -0.3069 -1.0626 16887TIP3 H2 7236 5.980 7.606 0.816 -0.1623 -0.1691 -0.5101 16888TIP3 OH2 7237 7.912 10.854 4.135 -0.2469 0.0550 -0.1004 16888TIP3 H1 7238 7.933 10.787 4.200 -0.3813 0.9484 0.9038 16888TIP3 H2 7239 7.978 10.844 4.066 -0.3498 -1.1738 -0.0265 16889TIP3 OH2 7240 9.314 6.652 9.109 -0.6944 -0.0665 0.6611 16889TIP3 H1 7241 9.291 6.563 9.080 -0.4088 -1.3733 3.9392 16889TIP3 H2 7242 9.402 6.666 9.074 0.1191 -2.0256 1.7452 16890TIP3 OH2 7243 9.988 7.709 12.287 -0.5453 0.2111 0.3035 16890TIP3 H1 7244 10.062 7.653 12.263 -1.8744 -1.2296 -0.6664 16890TIP3 H2 7245 9.965 7.683 12.376 -0.1555 0.3553 0.4458 16891TIP3 OH2 7246 0.120 8.910 12.876 -0.8888 0.1264 -0.2583 16891TIP3 H1 7247 0.093 8.825 12.840 -0.7432 -0.8537 1.7742 16891TIP3 H2 7248 0.214 8.902 12.888 -1.1744 -0.4178 2.1734 16892TIP3 OH2 7249 10.352 3.357 10.089 -0.1544 -0.8571 0.0147 16892TIP3 H1 7250 10.397 3.336 10.171 -0.1069 -1.3804 -0.1416 16892TIP3 H2 7251 10.414 3.332 10.021 -0.2001 -0.4326 -0.1854 16893TIP3 OH2 7252 0.914 0.753 13.044 -0.3483 -0.6327 -0.4968 16893TIP3 H1 7253 0.989 0.779 13.097 -0.9437 -0.4358 0.2781 16893TIP3 H2 7254 0.952 0.715 12.965 0.5638 -0.8526 0.0313 16894TIP3 OH2 7255 5.261 9.592 13.201 0.2355 0.2715 -0.2324 16894TIP3 H1 7256 5.309 9.675 13.194 1.1906 -0.2295 0.1729 16894TIP3 H2 7257 5.203 9.604 13.276 0.8541 0.3471 0.2429 16895TIP3 OH2 7258 8.607 1.451 2.650 0.5301 0.2260 0.0806 16895TIP3 H1 7259 8.638 1.400 2.725 0.6978 -0.6792 -0.5832 16895TIP3 H2 7260 8.656 1.416 2.576 -1.2040 -0.4455 -0.8192 16896TIP3 OH2 7261 7.320 8.947 11.629 -0.0690 -0.2522 -0.1116 16896TIP3 H1 7262 7.280 8.986 11.706 0.5613 0.8605 -0.3250 16896TIP3 H2 7263 7.343 9.022 11.574 -1.9532 -1.0296 -2.1339 16897TIP3 OH2 7264 8.333 1.422 2.987 0.2780 0.1713 -0.2184 16897TIP3 H1 7265 8.260 1.459 3.036 0.3928 0.9376 -0.6060 16897TIP3 H2 7266 8.411 1.450 3.035 0.3474 0.0006 -0.2301 16898TIP3 OH2 7267 3.651 3.429 2.248 -0.1805 0.2469 0.1423 16898TIP3 H1 7268 3.640 3.357 2.185 0.2429 0.3816 -0.0830 16898TIP3 H2 7269 3.617 3.393 2.330 -0.5683 0.0072 -0.1164 16899TIP3 OH2 7270 7.739 11.519 8.684 0.3988 -0.4992 0.1212 16899TIP3 H1 7271 7.719 11.462 8.610 0.9522 1.6335 -1.7865 16899TIP3 H2 7272 7.828 11.496 8.710 -0.2908 -2.2330 1.1549 16900TIP3 OH2 7273 1.699 6.731 2.357 0.1576 0.7172 0.2550 16900TIP3 H1 7274 1.698 6.650 2.306 -1.5537 0.0358 1.2881 16900TIP3 H2 7275 1.760 6.788 2.311 0.7763 -0.8645 -0.9612 16901TIP3 OH2 7276 8.670 2.075 9.866 -0.1772 0.4234 -0.1265 16901TIP3 H1 7277 8.667 2.152 9.922 0.3301 0.3252 0.0383 16901TIP3 H2 7278 8.762 2.067 9.841 -0.5720 1.2071 -1.9919 16902TIP3 OH2 7279 3.224 0.407 0.688 0.2022 -0.2163 0.1304 16902TIP3 H1 7280 3.242 0.454 0.770 1.1646 -0.2285 -0.0518 16902TIP3 H2 7281 3.278 0.452 0.623 0.0583 -0.7021 -0.3308 16903TIP3 OH2 7282 4.620 2.384 9.523 -0.0129 0.2527 0.5933 16903TIP3 H1 7283 4.535 2.407 9.486 1.5348 0.2033 -3.4910 16903TIP3 H2 7284 4.658 2.468 9.549 -0.7642 0.4118 1.2139 16904TIP3 OH2 7285 4.908 1.598 12.802 -0.0314 -0.0955 0.1905 16904TIP3 H1 7286 4.933 1.506 12.808 1.6406 0.2880 -0.3286 16904TIP3 H2 7287 4.909 1.629 12.893 -1.3712 -0.7406 0.4551 16905TIP3 OH2 7288 9.876 0.447 13.022 -0.4286 0.0886 0.7104 16905TIP3 H1 7289 9.820 0.389 12.971 -0.6373 -0.6863 1.7835 16905TIP3 H2 7290 9.881 0.527 12.970 -1.2186 -0.4103 -0.1664 16906TIP3 OH2 7291 1.383 6.360 2.397 0.0161 0.2438 0.2674 16906TIP3 H1 7292 1.439 6.302 2.449 0.0706 1.5016 1.6770 16906TIP3 H2 7293 1.444 6.425 2.360 -0.4501 1.6885 1.9022 16907TIP3 OH2 7294 7.999 7.796 9.872 0.2846 -0.0915 -0.4086 16907TIP3 H1 7295 8.085 7.830 9.848 0.9870 0.1273 2.1210 16907TIP3 H2 7296 7.974 7.740 9.799 2.8970 -0.7156 -0.9348 16908TIP3 OH2 7297 7.775 7.018 4.185 -0.3800 0.2373 -0.0022 16908TIP3 H1 7298 7.730 7.078 4.246 0.1154 -1.0356 1.7030 16908TIP3 H2 7299 7.728 6.935 4.196 -1.1704 0.3006 -2.4573 16909TIP3 OH2 7300 11.533 2.968 10.065 0.4572 -0.7234 0.5327 16909TIP3 H1 7301 11.560 2.970 9.973 -0.8379 -2.2127 0.0814 16909TIP3 H2 7302 11.476 3.044 10.075 0.9508 -0.3070 0.2401 16910TIP3 OH2 7303 11.182 5.209 12.872 -0.8784 -0.5213 0.0945 16910TIP3 H1 7304 11.115 5.146 12.848 -0.4413 -0.5007 -1.2787 16910TIP3 H2 7305 11.265 5.163 12.857 -0.5652 -0.0672 0.3929 16911TIP3 OH2 7306 6.439 7.658 8.814 0.5968 -0.3067 -0.5040 16911TIP3 H1 7307 6.407 7.593 8.877 0.4081 -0.5809 -0.8844 16911TIP3 H2 7308 6.362 7.684 8.764 0.2885 1.5620 0.8314 16912TIP3 OH2 7309 1.261 0.657 0.694 0.1147 0.1354 -0.5616 16912TIP3 H1 7310 1.313 0.703 0.629 0.8727 -0.1940 -0.1970 16912TIP3 H2 7311 1.242 0.723 0.761 0.4794 0.1419 -0.4605 16913TIP3 OH2 7312 1.965 0.616 0.588 -0.3399 -0.0196 -0.4025 16913TIP3 H1 7313 1.963 0.694 0.644 -0.9216 -0.6874 0.5510 16913TIP3 H2 7314 1.984 0.544 0.649 2.4640 -0.3777 -1.6021 16914TIP3 OH2 7315 2.697 3.024 2.643 -0.2302 -0.7980 0.6833 16914TIP3 H1 7316 2.661 3.082 2.575 0.9264 0.2015 0.9009 16914TIP3 H2 7317 2.631 2.956 2.652 -1.3874 0.1839 0.0276 16915TIP3 OH2 7318 8.908 9.873 13.583 0.1068 0.1242 0.7634 16915TIP3 H1 7319 8.836 9.913 13.533 1.5825 1.1479 -0.6289 16915TIP3 H2 7320 8.897 9.906 13.672 0.5510 2.7336 -0.0772 16916TIP3 OH2 7321 2.957 7.311 11.314 -0.3442 -0.4386 -0.6657 16916TIP3 H1 7322 2.958 7.351 11.401 -0.2694 0.0430 -0.8902 16916TIP3 H2 7323 2.946 7.217 11.332 1.4942 -0.5695 -0.0492 16917TIP3 OH2 7324 5.111 11.370 9.018 0.3917 -0.2821 -0.2084 16917TIP3 H1 7325 5.028 11.345 9.059 0.3462 -0.1393 -0.2117 16917TIP3 H2 7326 5.138 11.292 8.970 -0.5878 0.1928 -1.5803 16918TIP3 OH2 7327 3.307 2.146 13.082 0.6752 -0.0943 0.2372 16918TIP3 H1 7328 3.309 2.108 12.994 0.3545 -1.1869 0.6814 16918TIP3 H2 7329 3.288 2.239 13.068 1.3186 -0.1152 -0.8801 16919TIP3 OH2 7330 9.228 9.603 13.619 -0.2178 0.3103 0.8271 16919TIP3 H1 7331 9.139 9.604 13.585 -0.6945 -0.1968 1.9972 16919TIP3 H2 7332 9.227 9.535 13.686 1.7376 -1.5273 -0.8980 16920TIP3 OH2 7333 8.076 10.130 11.839 -0.4573 -0.5979 0.0897 16920TIP3 H1 7334 8.141 10.077 11.792 1.1783 1.2122 0.2372 16920TIP3 H2 7335 8.094 10.113 11.931 0.6370 0.8107 0.1595 16921TIP3 OH2 7336 9.428 4.551 13.052 -0.4100 -0.6341 -0.1221 16921TIP3 H1 7337 9.458 4.474 13.003 -0.9149 -0.4471 -0.7388 16921TIP3 H2 7338 9.333 4.551 13.040 -0.5718 -0.6832 1.0231 16922TIP3 OH2 7339 1.946 8.961 9.880 -0.2258 -0.1789 -0.2317 16922TIP3 H1 7340 1.877 8.896 9.891 -1.0287 0.5984 -0.5181 16922TIP3 H2 7341 1.990 8.965 9.964 0.4902 -1.7998 -0.4984 16923TIP3 OH2 7342 7.903 7.073 13.607 0.2694 -0.7821 -0.6607 16923TIP3 H1 7343 7.824 7.042 13.563 0.4547 -2.5289 0.1668 16923TIP3 H2 7344 7.937 7.141 13.549 -1.2241 -0.7828 -1.5864 16924TIP3 OH2 7345 9.028 11.234 0.636 0.1231 0.1368 -0.7844 16924TIP3 H1 7346 8.942 11.238 0.595 0.2935 -0.7468 -1.2479 16924TIP3 H2 7347 9.081 11.183 0.575 0.6218 -0.4603 0.1223 16925TIP3 OH2 7348 3.694 9.069 10.435 0.4822 -0.1861 0.1740 16925TIP3 H1 7349 3.636 9.019 10.493 -0.3931 1.4458 0.7562 16925TIP3 H2 7350 3.725 9.004 10.372 0.5309 -1.7686 1.7437 16926TIP3 OH2 7351 0.657 11.543 0.736 0.4887 0.1111 0.3354 16926TIP3 H1 7352 0.728 11.586 0.689 -0.0494 -0.1799 -0.7796 16926TIP3 H2 7353 0.581 11.599 0.722 -0.1570 -1.0105 -0.9065 16927TIP3 OH2 7354 10.945 3.531 10.785 0.2613 0.2108 0.2854 16927TIP3 H1 7355 11.008 3.597 10.813 2.2059 -1.2204 -0.5293 16927TIP3 H2 7356 10.980 3.448 10.818 0.8101 -1.1007 -3.1801 16928TIP3 OH2 7357 8.553 8.599 0.561 0.6641 0.3745 -0.1087 16928TIP3 H1 7358 8.592 8.686 0.558 -0.3418 0.8201 -2.7019 16928TIP3 H2 7359 8.600 8.549 0.494 -0.6384 -0.1852 -0.6373 16929TIP3 OH2 7360 10.487 0.315 12.755 -0.4894 0.2029 0.1147 16929TIP3 H1 7361 10.507 0.382 12.820 -1.6065 0.3958 0.2702 16929TIP3 H2 7362 10.522 0.351 12.673 -0.1621 0.5044 0.3825 16930TIP3 OH2 7363 8.574 8.463 13.484 -0.4525 -0.1374 -0.3786 16930TIP3 H1 7364 8.559 8.518 13.562 -0.6309 -0.1406 -0.4106 16930TIP3 H2 7365 8.505 8.489 13.423 0.1600 0.4252 -0.8411 16931TIP3 OH2 7366 0.051 6.774 10.298 0.0394 -0.2266 -0.2101 16931TIP3 H1 7367 0.015 6.833 10.364 -0.3497 -0.7720 0.0862 16931TIP3 H2 7368 0.146 6.782 10.306 0.0479 -1.3729 1.4679 16932TIP3 OH2 7369 6.247 9.251 8.889 0.0600 -0.2170 0.1335 16932TIP3 H1 7370 6.192 9.185 8.847 -0.4780 -0.2500 0.8626 16932TIP3 H2 7371 6.335 9.234 8.855 -0.1580 -0.9798 -0.0802 16933TIP3 OH2 7372 8.826 9.992 11.665 -0.5797 0.8353 0.0664 16933TIP3 H1 7373 8.755 10.051 11.692 -1.5971 -0.5605 0.5268 16933TIP3 H2 7374 8.820 9.988 11.570 -1.1802 0.6517 0.1100 16934TIP3 OH2 7375 2.110 9.646 0.121 0.2317 -0.2711 -0.7057 16934TIP3 H1 7376 2.083 9.700 0.195 0.4241 1.1031 -1.6218 16934TIP3 H2 7377 2.101 9.702 0.045 -1.2374 -2.0692 -1.9379 16935TIP3 OH2 7378 2.686 9.000 11.414 -0.4864 -0.8802 -0.6843 16935TIP3 H1 7379 2.733 9.046 11.484 0.1397 0.0253 -1.6587 16935TIP3 H2 7380 2.755 8.971 11.354 -1.0687 -0.6952 -1.4670 16936TIP3 OH2 7381 0.649 10.945 10.062 0.1254 0.6345 -0.0762 16936TIP3 H1 7382 0.620 10.861 10.098 2.8465 -0.1929 0.3989 16936TIP3 H2 7383 0.691 10.923 9.980 0.0262 1.6729 -0.4173 16937TIP3 OH2 7384 6.061 10.868 9.344 0.4818 -0.1085 -0.6454 16937TIP3 H1 7385 6.066 10.955 9.305 -0.0216 -0.5533 -1.7245 16937TIP3 H2 7386 6.120 10.814 9.292 1.6031 -0.2009 0.6657 16938TIP3 OH2 7387 7.104 10.420 11.577 -0.0090 -0.6673 -0.4012 16938TIP3 H1 7388 7.195 10.447 11.592 0.1417 -0.7533 -1.1299 16938TIP3 H2 7389 7.112 10.337 11.529 -0.4126 0.8227 -3.2869 16939TIP3 OH2 7390 5.192 8.186 11.871 0.4632 -0.6766 -0.1647 16939TIP3 H1 7391 5.134 8.257 11.897 0.5140 -0.6043 -0.2487 16939TIP3 H2 7392 5.280 8.222 11.878 0.6078 -1.2389 1.4156 16940TIP3 OH2 7393 6.476 9.498 9.798 0.3823 -0.1479 -0.4393 16940TIP3 H1 7394 6.498 9.450 9.718 0.5096 -2.5551 0.9507 16940TIP3 H2 7395 6.415 9.441 9.845 -0.8620 1.8609 0.5368 16941TIP3 OH2 7396 9.286 1.139 10.018 0.2355 0.8018 0.3321 16941TIP3 H1 7397 9.338 1.194 10.077 0.2552 1.0042 0.1303 16941TIP3 H2 7398 9.245 1.202 9.958 -1.6211 0.8437 1.5278 16942TIP3 OH2 7399 0.335 0.865 12.573 -0.3498 -0.6262 0.7251 16942TIP3 H1 7400 0.354 0.850 12.480 -0.8283 0.0521 0.5114 16942TIP3 H2 7401 0.417 0.843 12.618 0.2720 0.1885 0.0284 16943TIP3 OH2 7402 10.132 0.587 1.239 0.0374 -0.2344 0.4958 16943TIP3 H1 7403 10.038 0.573 1.226 0.1106 -0.0687 -0.2235 16943TIP3 H2 7404 10.137 0.659 1.302 -0.3129 -0.6503 1.0133 16944TIP3 OH2 7405 10.839 3.154 12.791 0.0051 0.0874 -0.0572 16944TIP3 H1 7406 10.851 3.179 12.883 0.2999 -2.1803 0.5911 16944TIP3 H2 7407 10.746 3.130 12.785 -0.0906 0.5482 -0.4464 16945TIP3 OH2 7408 10.530 3.409 12.127 -0.4630 0.2585 -0.2212 16945TIP3 H1 7409 10.455 3.357 12.100 -1.5886 1.5773 0.2298 16945TIP3 H2 7410 10.562 3.365 12.206 -1.4124 0.2578 0.1749 16946TIP3 OH2 7411 9.325 11.277 3.361 0.0929 -0.1929 0.5520 16946TIP3 H1 7412 9.251 11.310 3.412 -0.1543 0.4859 -0.2076 16946TIP3 H2 7413 9.393 11.344 3.370 -0.1495 0.2048 -0.4236 16947TIP3 OH2 7414 0.257 1.370 9.894 0.5960 0.1478 -0.8329 16947TIP3 H1 7415 0.330 1.419 9.857 -0.8317 2.8051 -0.4101 16947TIP3 H2 7416 0.282 1.355 9.985 0.8384 0.6395 -0.8114 16948TIP3 OH2 7417 1.647 4.221 2.803 -0.0166 0.4028 -0.2543 16948TIP3 H1 7418 1.680 4.177 2.725 -0.4015 -0.5059 0.0847 16948TIP3 H2 7419 1.724 4.265 2.839 0.5551 -0.6223 -0.1811 16949TIP3 OH2 7420 3.611 7.932 11.464 -0.0265 -0.5786 0.0454 16949TIP3 H1 7421 3.705 7.923 11.479 0.1922 -0.4449 -1.1798 16949TIP3 H2 7422 3.586 8.008 11.516 0.4365 -0.9165 0.7803 16950TIP3 OH2 7423 9.151 8.029 1.838 0.0391 0.5950 0.4231 16950TIP3 H1 7424 9.142 7.935 1.825 -0.5177 0.7678 -0.5619 16950TIP3 H2 7425 9.235 8.040 1.883 -0.7017 -0.4901 2.1976 16951TIP3 OH2 7426 3.833 8.582 9.761 -0.8902 -0.2623 -0.1441 16951TIP3 H1 7427 3.787 8.665 9.775 -0.3838 0.1193 -0.6562 16951TIP3 H2 7428 3.788 8.520 9.818 -0.4879 0.6354 1.2024 16952TIP3 OH2 7429 6.236 10.663 12.870 0.4818 -0.3912 0.9059 16952TIP3 H1 7430 6.309 10.723 12.883 1.6050 -1.6030 0.3957 16952TIP3 H2 7431 6.270 10.577 12.895 -1.5134 -0.6723 3.0100 16953TIP3 OH2 7432 0.433 7.076 1.650 0.1585 0.3216 -0.5747 16953TIP3 H1 7433 0.340 7.084 1.630 -0.1465 -0.6983 0.3329 16953TIP3 H2 7434 0.451 6.982 1.648 0.6124 0.3106 1.4623 16954TIP3 OH2 7435 11.157 10.555 0.371 -0.0543 -0.0420 0.1852 16954TIP3 H1 7436 11.081 10.599 0.333 0.3472 0.7152 0.2407 16954TIP3 H2 7437 11.143 10.561 0.466 0.1939 0.3237 0.2009 16955TIP3 OH2 7438 10.263 5.588 9.823 -0.2330 -0.5257 0.0136 16955TIP3 H1 7439 10.318 5.512 9.806 -0.4868 -1.0724 1.5116 16955TIP3 H2 7440 10.208 5.563 9.897 -0.0114 1.2570 0.8478 16956TIP3 OH2 7441 9.250 6.968 9.558 0.3165 0.0284 -0.1579 16956TIP3 H1 7442 9.311 6.979 9.485 1.1096 -1.3053 0.2672 16956TIP3 H2 7443 9.251 6.874 9.576 -1.2301 0.0900 0.4291 16957TIP3 OH2 7444 4.929 8.714 9.985 0.3495 0.0100 0.0247 16957TIP3 H1 7445 4.964 8.776 10.048 1.1838 2.0814 -2.3296 16957TIP3 H2 7446 5.001 8.696 9.925 -0.9683 -0.1814 -1.5847 16958TIP3 OH2 7447 8.901 10.798 9.222 0.4056 0.1348 -0.2667 16958TIP3 H1 7448 8.883 10.882 9.264 -1.6207 -0.3505 -0.0660 16958TIP3 H2 7449 8.859 10.804 9.136 -0.5685 -0.9821 0.1082 16959TIP3 OH2 7450 6.932 2.865 1.900 -0.9212 -0.5205 -0.3233 16959TIP3 H1 7451 6.956 2.792 1.843 0.7295 0.7204 -1.3143 16959TIP3 H2 7452 7.009 2.878 1.957 -2.3290 -1.4097 1.9221 16960TIP3 OH2 7453 3.727 1.020 9.213 -0.7418 0.0950 0.5178 16960TIP3 H1 7454 3.793 1.059 9.155 -0.9703 0.2075 0.3312 16960TIP3 H2 7455 3.662 0.983 9.153 -0.1037 -1.3224 0.6747 16961TIP3 OH2 7456 2.106 1.079 11.108 0.1597 -0.1832 0.3030 16961TIP3 H1 7457 2.012 1.090 11.095 0.3791 -0.3139 -1.8294 16961TIP3 H2 7458 2.119 1.086 11.202 -1.9878 -0.2429 0.6440 16962TIP3 OH2 7459 10.326 11.378 3.473 -0.1685 -0.2407 -0.2747 16962TIP3 H1 7460 10.383 11.420 3.537 0.6525 -0.9144 -0.5458 16962TIP3 H2 7461 10.386 11.325 3.419 -0.5193 1.7028 -2.7749 16963TIP3 OH2 7462 7.850 8.465 8.492 0.5428 0.4479 0.1004 16963TIP3 H1 7463 7.926 8.411 8.515 0.4889 0.9352 1.5228 16963TIP3 H2 7464 7.844 8.530 8.562 -0.9220 0.6988 -0.2116 16964TIP3 OH2 7465 2.647 2.315 10.148 0.1141 0.1700 -0.1393 16964TIP3 H1 7466 2.666 2.265 10.069 1.8989 1.0313 -0.3179 16964TIP3 H2 7467 2.589 2.385 10.119 0.3941 0.2120 -0.6032 16965TIP3 OH2 7468 9.869 1.215 8.828 0.8384 0.1004 -0.7946 16965TIP3 H1 7469 9.802 1.152 8.800 0.4361 1.2863 -2.7286 16965TIP3 H2 7470 9.819 1.293 8.852 1.3747 -0.0307 0.8865 16966TIP3 OH2 7471 8.425 0.034 1.086 -0.2512 -0.1437 -0.3019 16966TIP3 H1 7472 8.432 -0.055 1.119 0.8068 0.3442 0.8925 16966TIP3 H2 7473 8.402 0.086 1.163 0.6729 0.8172 -0.6507 16967TIP3 OH2 7474 10.638 1.640 2.911 -0.2166 0.1727 -0.2934 16967TIP3 H1 7475 10.557 1.662 2.866 -0.2017 1.7262 0.3866 16967TIP3 H2 7476 10.611 1.599 2.993 -0.4495 2.9403 1.1081 16968TIP3 OH2 7477 0.399 10.091 11.189 0.2008 -0.3772 -1.0540 16968TIP3 H1 7478 0.380 10.103 11.095 -1.3653 1.4886 -0.5656 16968TIP3 H2 7479 0.482 10.138 11.202 1.2014 -1.8656 -1.7235 16969TIP3 OH2 7480 8.919 4.636 10.698 -0.0958 0.0076 0.2085 16969TIP3 H1 7481 8.865 4.595 10.631 -0.6218 1.3082 -0.1906 16969TIP3 H2 7482 8.878 4.612 10.781 -0.2880 -0.4060 -0.0049 16970TIP3 OH2 7483 1.826 0.788 9.587 0.3455 0.1720 0.5590 16970TIP3 H1 7484 1.780 0.862 9.626 0.7646 0.6685 0.1097 16970TIP3 H2 7485 1.824 0.721 9.656 1.0353 1.0142 1.4360 16971TIP3 OH2 7486 7.879 3.358 0.378 0.5480 -0.2226 -0.7174 16971TIP3 H1 7487 7.900 3.420 0.448 0.2699 1.6542 -2.2047 16971TIP3 H2 7488 7.856 3.278 0.424 0.9657 0.7411 1.3173 16972TIP3 OH2 7489 1.775 3.414 10.799 -0.4222 0.2189 0.0783 16972TIP3 H1 7490 1.786 3.481 10.866 -2.0366 1.4569 -0.8124 16972TIP3 H2 7491 1.863 3.380 10.784 0.8242 3.3828 -0.6348 16973TIP3 OH2 7492 11.408 9.981 9.651 0.3424 0.1549 0.2346 16973TIP3 H1 7493 11.339 10.036 9.612 -0.4453 -0.7671 0.2758 16973TIP3 H2 7494 11.488 10.032 9.641 -0.0987 0.6254 -1.1743 16974TIP3 OH2 7495 11.319 2.502 2.614 -0.2444 0.2708 -0.1526 16974TIP3 H1 7496 11.265 2.500 2.694 -1.8316 -0.9891 -1.1887 16974TIP3 H2 7497 11.256 2.489 2.543 1.2113 0.7949 -1.5739 16975TIP3 OH2 7498 8.827 0.859 9.469 -0.1304 -0.5776 0.3295 16975TIP3 H1 7499 8.870 0.944 9.464 1.1368 -1.2880 -2.3773 16975TIP3 H2 7500 8.734 0.880 9.476 0.1146 1.0417 -0.8272 16976TIP3 OH2 7501 1.748 8.986 11.852 0.1536 0.1436 -0.2033 16976TIP3 H1 7502 1.751 8.946 11.765 0.9222 -1.0162 0.3351 16976TIP3 H2 7503 1.779 9.076 11.838 -0.5338 0.2459 -1.2504 16977TIP3 OH2 7504 8.346 6.066 2.947 -0.4213 0.7993 0.6205 16977TIP3 H1 7505 8.257 6.100 2.938 -0.6706 -0.1985 -1.1328 16977TIP3 H2 7506 8.356 6.005 2.874 1.7368 0.9338 0.7327 16978TIP3 OH2 7507 8.852 1.175 9.490 -0.1576 -0.1022 -0.0700 16978TIP3 H1 7508 8.818 1.235 9.556 0.3432 0.3490 -0.2180 16978TIP3 H2 7509 8.945 1.165 9.513 0.3998 1.2435 -1.5706 16979TIP3 OH2 7510 6.570 1.821 4.908 -0.2977 -0.0992 0.4833 16979TIP3 H1 7511 6.624 1.845 4.984 0.0107 -1.3422 0.6727 16979TIP3 H2 7512 6.555 1.727 4.918 -2.3926 0.1938 0.3496 16980TIP3 OH2 7513 7.821 9.015 0.201 -0.2723 -0.3562 0.2233 16980TIP3 H1 7514 7.811 9.056 0.288 -2.2545 -0.7371 0.2306 16980TIP3 H2 7515 7.915 8.997 0.193 0.2406 1.5087 1.4417 16981TIP3 OH2 7516 11.252 9.164 12.512 0.1447 0.2282 0.1937 16981TIP3 H1 7517 11.211 9.216 12.443 1.5168 0.3247 -0.5904 16981TIP3 H2 7518 11.219 9.201 12.594 -0.9596 0.5727 -0.3899 16982TIP3 OH2 7519 0.807 0.071 8.865 0.8998 -0.0278 0.0272 16982TIP3 H1 7520 0.752 0.026 8.929 -0.3680 3.1762 1.3910 16982TIP3 H2 7521 0.746 0.115 8.806 2.0646 -0.3297 -1.4861 16983TIP3 OH2 7522 5.731 4.944 12.849 0.5362 -0.5796 -0.3723 16983TIP3 H1 7523 5.674 4.953 12.772 -0.5901 -0.0812 0.4970 16983TIP3 H2 7524 5.696 5.007 12.912 -0.3504 -2.9322 1.6334 16984TIP3 OH2 7525 0.835 9.613 9.630 0.0388 -0.5699 0.3159 16984TIP3 H1 7526 0.926 9.626 9.604 -0.7368 2.8603 -1.3057 16984TIP3 H2 7527 0.800 9.553 9.564 0.7198 -0.4752 -0.1437 16985TIP3 OH2 7528 8.057 6.643 3.759 0.5423 0.1410 -0.6843 16985TIP3 H1 7529 7.970 6.654 3.797 0.9426 1.4713 -0.0548 16985TIP3 H2 7530 8.088 6.559 3.792 0.1000 0.3765 0.3566 16986TIP3 OH2 7531 7.814 6.081 11.562 0.0174 0.4030 0.1377 16986TIP3 H1 7532 7.830 6.007 11.503 -0.8035 0.1935 0.1602 16986TIP3 H2 7533 7.900 6.117 11.579 0.5730 -1.2641 1.0527 16987TIP3 OH2 7534 3.706 6.229 10.420 -0.1287 0.0504 0.6487 16987TIP3 H1 7535 3.628 6.222 10.365 -1.1934 -1.0349 2.2174 16987TIP3 H2 7536 3.743 6.141 10.420 0.5309 0.3219 0.7349 16988TIP3 OH2 7537 1.220 11.274 9.551 0.2824 -0.1345 0.0184 16988TIP3 H1 7538 1.186 11.207 9.610 1.0308 -2.3205 -1.8442 16988TIP3 H2 7539 1.168 11.265 9.471 0.9793 0.9164 -0.5881 16989TIP3 OH2 7540 2.533 8.530 2.338 0.6931 0.4989 -0.4202 16989TIP3 H1 7541 2.552 8.621 2.359 -0.1461 0.7796 -0.8596 16989TIP3 H2 7542 2.578 8.480 2.406 -1.3149 1.3450 1.6252 16990TIP3 OH2 7543 6.871 5.516 9.403 -0.3951 -0.1942 -0.0782 16990TIP3 H1 7544 6.896 5.564 9.324 -0.6478 0.5968 0.3148 16990TIP3 H2 7545 6.949 5.518 9.458 -0.6814 0.5652 0.3174 16991TIP3 OH2 7546 5.040 11.225 9.297 0.0650 0.2102 0.8640 16991TIP3 H1 7547 5.048 11.130 9.302 0.5510 0.0494 -1.8241 16991TIP3 H2 7548 4.955 11.240 9.256 0.2128 0.9179 0.8018 16992TIP3 OH2 7549 5.522 0.170 11.675 0.1465 0.7873 0.5122 16992TIP3 H1 7550 5.456 0.141 11.738 -0.3814 0.1602 -0.3101 16992TIP3 H2 7551 5.606 0.144 11.714 -0.1478 0.7473 1.1292 16993TIP3 OH2 7552 2.640 4.269 9.198 0.8404 0.2593 0.5104 16993TIP3 H1 7553 2.552 4.286 9.164 1.4495 1.2393 -0.6703 16993TIP3 H2 7554 2.627 4.255 9.292 -0.5297 0.8124 0.4294 16994TIP3 OH2 7555 0.293 2.430 10.129 0.0162 -0.3988 0.2247 16994TIP3 H1 7556 0.327 2.381 10.204 -0.4337 1.0383 1.4078 16994TIP3 H2 7557 0.215 2.381 10.101 -0.7631 -0.0798 1.7513 16995TIP3 OH2 7558 4.345 8.280 1.291 -0.3376 0.4974 0.2288 16995TIP3 H1 7559 4.260 8.286 1.248 0.0093 -0.1152 -0.5681 16995TIP3 H2 7560 4.405 8.326 1.233 0.3805 -1.4424 -0.6585 16996TIP3 OH2 7561 7.347 6.973 10.229 -0.2586 -0.2995 -0.1023 16996TIP3 H1 7562 7.419 6.918 10.197 -1.9028 -0.3387 -4.4911 16996TIP3 H2 7563 7.386 7.060 10.240 0.7232 -0.5378 -1.4228 16997TIP3 OH2 7564 8.075 2.710 9.397 -0.3423 0.5971 0.2659 16997TIP3 H1 7565 7.996 2.759 9.376 0.3617 0.6154 -2.7600 16997TIP3 H2 7566 8.054 2.619 9.376 0.2782 0.5430 -0.1599 16998TIP3 OH2 7567 0.602 4.738 10.070 -0.0496 -0.0594 -0.1809 16998TIP3 H1 7568 0.630 4.792 10.144 1.3769 -1.5318 0.4214 16998TIP3 H2 7569 0.639 4.780 9.993 0.0174 0.4729 0.1348 16999TIP3 OH2 7570 3.032 5.709 9.202 -0.0086 0.2354 -0.1079 16999TIP3 H1 7571 2.978 5.699 9.123 0.0492 2.4235 -0.4910 16999TIP3 H2 7572 3.109 5.655 9.185 -1.4974 -2.0073 -0.0523 17000TIP3 OH2 7573 8.423 3.307 10.175 -0.5466 -0.3345 -0.6581 17000TIP3 H1 7574 8.360 3.379 10.180 -2.3579 -1.7873 -1.4401 17000TIP3 H2 7575 8.434 3.291 10.081 1.4522 0.2169 -0.5696 17001TIP3 OH2 7576 0.954 3.012 4.096 -0.4560 -0.0730 0.1086 17001TIP3 H1 7577 0.873 2.964 4.111 -1.0100 0.6866 -0.3436 17001TIP3 H2 7578 0.994 3.020 4.182 -1.5077 0.6389 0.5589 17002TIP3 OH2 7579 9.415 7.144 10.364 0.3065 0.2055 -0.7514 17002TIP3 H1 7580 9.348 7.102 10.418 -1.1072 -0.2555 -2.7092 17002TIP3 H2 7581 9.478 7.074 10.346 0.6732 0.3095 0.1072 17003TIP3 OH2 7582 10.642 0.267 13.595 0.0631 -0.2075 0.1941 17003TIP3 H1 7583 10.583 0.201 13.559 -0.7848 0.2857 0.6588 17003TIP3 H2 7584 10.618 0.273 13.687 -0.1870 1.0647 0.0645 17004TIP3 OH2 7585 2.032 6.518 10.001 -0.2666 -0.2045 -0.1751 17004TIP3 H1 7586 2.077 6.573 10.065 0.0476 0.9313 -1.3296 17004TIP3 H2 7587 1.948 6.498 10.043 -0.2959 0.9766 0.3897 17005TIP3 OH2 7588 7.197 0.313 9.940 -0.4653 0.1129 -0.2540 17005TIP3 H1 7589 7.278 0.305 9.889 -0.3062 2.1394 -0.4037 17005TIP3 H2 7590 7.128 0.320 9.874 -0.5417 0.2175 -0.1637 17006TIP3 OH2 7591 5.584 0.506 2.426 -0.0071 0.1408 -0.5421 17006TIP3 H1 7592 5.667 0.546 2.399 0.8826 -0.9167 0.5051 17006TIP3 H2 7593 5.586 0.511 2.522 -0.3906 -1.3608 -0.4459 17007TIP3 OH2 7594 2.471 9.383 11.576 -0.5412 0.7415 0.0020 17007TIP3 H1 7595 2.549 9.349 11.619 1.6864 1.5773 -3.0042 17007TIP3 H2 7596 2.401 9.371 11.640 2.2446 1.2653 3.4570 17008TIP3 OH2 7597 1.820 1.602 12.167 -0.3460 -0.2267 0.4209 17008TIP3 H1 7598 1.830 1.525 12.222 1.1207 -0.3100 0.0809 17008TIP3 H2 7599 1.853 1.575 12.081 -0.0683 0.6772 0.2214 17009TIP3 OH2 7600 11.538 7.733 12.217 -0.0490 -0.0079 -0.1269 17009TIP3 H1 7601 11.592 7.770 12.287 -0.3461 1.0744 -0.4534 17009TIP3 H2 7602 11.471 7.799 12.201 -0.6243 -0.7173 -0.7045 17010TIP3 OH2 7603 11.256 5.490 0.399 -0.0814 -0.3929 0.5820 17010TIP3 H1 7604 11.238 5.556 0.331 0.9989 -0.0282 0.6313 17010TIP3 H2 7605 11.218 5.409 0.365 -0.1119 -0.0713 -0.1655 17011TIP3 OH2 7606 0.675 11.496 10.258 -0.6585 -0.1138 -0.6005 17011TIP3 H1 7607 0.587 11.494 10.218 -0.0047 0.4027 -2.1439 17011TIP3 H2 7608 0.716 11.414 10.228 -0.7553 -0.5698 0.4879 17012TIP3 OH2 7609 8.865 11.091 12.094 -0.2979 0.0101 0.0819 17012TIP3 H1 7610 8.847 11.178 12.129 2.1581 0.8559 -0.5382 17012TIP3 H2 7611 8.835 11.094 12.004 -0.4293 0.1260 0.1293 17013TIP3 OH2 7612 2.515 9.175 10.530 -0.2901 -0.1192 0.0411 17013TIP3 H1 7613 2.539 9.085 10.553 0.7357 0.1419 0.0720 17013TIP3 H2 7614 2.525 9.179 10.435 -1.5633 -0.3724 -0.1134 17014TIP3 OH2 7615 6.043 6.690 13.182 0.0461 0.5555 0.2171 17014TIP3 H1 7616 5.956 6.699 13.142 -0.8351 -1.1009 1.6368 17014TIP3 H2 7617 6.088 6.627 13.126 -0.1587 0.3918 0.2344 17015TIP3 OH2 7618 10.644 10.633 2.092 0.2100 -0.1103 0.6932 17015TIP3 H1 7619 10.630 10.665 2.002 0.3889 0.8508 0.9977 17015TIP3 H2 7620 10.696 10.554 2.081 0.9519 0.4610 -0.0128 17016TIP3 OH2 7621 1.281 11.278 4.785 -0.3013 -0.7514 0.3832 17016TIP3 H1 7622 1.294 11.330 4.865 3.4489 -1.1729 0.2158 17016TIP3 H2 7623 1.233 11.201 4.815 -0.8347 0.0695 1.7773 17017TIP3 OH2 7624 1.622 3.410 4.388 0.0767 -0.7557 -0.1322 17017TIP3 H1 7625 1.599 3.483 4.330 -0.6015 -0.0490 0.9948 17017TIP3 H2 7626 1.538 3.377 4.419 0.4554 0.1258 1.9450 17018TIP3 OH2 7627 11.566 1.749 13.332 -0.9070 0.1478 -0.3866 17018TIP3 H1 7628 11.498 1.723 13.270 -0.5112 0.5423 -1.0047 17018TIP3 H2 7629 11.607 1.825 13.291 -0.8229 0.5922 0.5026 17019TIP3 OH2 7630 10.840 10.805 9.253 -0.0078 -0.1549 0.2182 17019TIP3 H1 7631 10.876 10.719 9.276 -0.7540 -0.4641 0.2443 17019TIP3 H2 7632 10.915 10.864 9.258 0.3766 -0.6839 0.8521 17020TIP3 OH2 7633 6.339 10.420 10.121 0.0437 0.1171 0.1944 17020TIP3 H1 7634 6.413 10.456 10.071 -1.0856 0.8177 -1.0105 17020TIP3 H2 7635 6.322 10.335 10.080 -1.1240 0.8534 -0.9164 17021TIP3 OH2 7636 10.227 2.367 11.647 0.6817 0.0879 -0.1155 17021TIP3 H1 7637 10.197 2.418 11.723 -0.5979 -0.7734 -0.0108 17021TIP3 H2 7638 10.235 2.277 11.681 2.2834 0.0876 -0.4554 17022TIP3 OH2 7639 10.555 4.165 0.966 -0.0186 0.0345 0.1908 17022TIP3 H1 7640 10.536 4.189 1.057 -0.9363 1.0170 -0.2364 17022TIP3 H2 7641 10.473 4.182 0.920 0.7721 0.6393 -1.0338 17023TIP3 OH2 7642 0.832 11.209 12.581 0.2275 0.2429 -0.1219 17023TIP3 H1 7643 0.737 11.221 12.570 0.2690 -1.0893 -2.8307 17023TIP3 H2 7644 0.844 11.203 12.675 -2.3911 0.5118 0.3236 17024TIP3 OH2 7645 1.549 6.230 12.436 0.3428 -0.3948 0.4221 17024TIP3 H1 7646 1.492 6.157 12.460 2.3115 -1.6952 1.3999 17024TIP3 H2 7647 1.637 6.199 12.457 1.5158 1.2364 -1.7265 17025TIP3 OH2 7648 7.479 0.086 12.337 0.1836 -0.1975 0.1475 17025TIP3 H1 7649 7.458 0.029 12.263 -0.8850 -1.0623 1.0642 17025TIP3 H2 7650 7.569 0.065 12.359 -0.4663 -2.3265 1.0730 17026TIP3 OH2 7651 2.069 5.680 13.010 -0.6529 -0.1794 -0.3562 17026TIP3 H1 7652 2.053 5.727 12.927 -0.8302 1.4687 0.5684 17026TIP3 H2 7653 2.144 5.624 12.991 0.6928 1.7410 -1.0758 17027TIP3 OH2 7654 10.000 2.221 11.111 0.1419 -0.3389 0.4130 17027TIP3 H1 7655 9.935 2.234 11.180 0.5630 1.0426 0.5779 17027TIP3 H2 7656 10.006 2.305 11.067 -0.3078 -1.2556 -1.5212 17028TIP3 OH2 7657 11.085 8.704 1.797 0.2555 0.0564 -0.5426 17028TIP3 H1 7658 11.174 8.706 1.761 1.8260 -3.6480 2.5134 17028TIP3 H2 7659 11.091 8.752 1.879 -0.7853 0.2480 -0.5585 17029TIP3 OH2 7660 8.582 3.224 13.183 -0.0256 0.1126 -0.0215 17029TIP3 H1 7661 8.503 3.271 13.209 0.0460 1.6987 -2.3730 17029TIP3 H2 7662 8.646 3.293 13.165 0.9511 -0.9999 -1.0252 17030TIP3 OH2 7663 7.202 6.436 1.365 0.0685 0.7563 0.4043 17030TIP3 H1 7664 7.139 6.409 1.299 -1.3138 3.9981 0.2068 17030TIP3 H2 7665 7.148 6.459 1.441 1.5763 -2.4500 2.6911 17031TIP3 OH2 7666 7.241 5.474 1.084 0.0483 -0.1833 -0.5018 17031TIP3 H1 7667 7.298 5.398 1.076 1.5120 0.9478 -1.3459 17031TIP3 H2 7668 7.299 5.549 1.070 -0.7396 1.2976 3.0469 17032TIP3 OH2 7669 1.424 8.972 12.953 0.3268 0.1258 0.0932 17032TIP3 H1 7670 1.368 9.039 12.915 0.3532 -0.5728 -1.2380 17032TIP3 H2 7671 1.380 8.946 13.034 -1.2460 -0.3539 -0.8802 17033TIP3 OH2 7672 7.193 11.580 3.967 0.2977 -0.0793 0.1336 17033TIP3 H1 7673 7.251 11.513 4.001 -0.0266 -0.7947 -0.6744 17033TIP3 H2 7674 7.153 11.540 3.890 -1.9548 0.0419 1.1624 17034TIP3 OH2 7675 7.028 4.034 8.736 0.1125 0.2259 0.2493 17034TIP3 H1 7676 7.123 4.041 8.722 0.2371 0.5788 1.1619 17034TIP3 H2 7677 7.010 3.941 8.732 0.6416 0.0869 0.8726 17035TIP3 OH2 7678 3.355 4.066 2.906 0.3086 0.4525 -0.2348 17035TIP3 H1 7679 3.290 4.127 2.871 -1.6273 -1.3163 0.0584 17035TIP3 H2 7680 3.406 4.040 2.830 1.3248 2.5140 -0.3383 17036TIP3 OH2 7681 4.891 8.446 12.761 0.0378 0.4658 0.5540 17036TIP3 H1 7682 4.809 8.494 12.774 -1.5342 -1.8263 -0.2917 17036TIP3 H2 7683 4.864 8.357 12.737 2.7775 -0.8165 1.7193 17037TIP3 OH2 7684 9.440 2.465 10.070 -0.3475 0.5692 0.6640 17037TIP3 H1 7685 9.355 2.422 10.073 -0.0162 -0.3472 -1.3924 17037TIP3 H2 7686 9.421 2.556 10.092 -1.6555 0.1384 1.4265 17038TIP3 OH2 7687 5.785 9.135 11.210 0.2335 -0.3219 0.0900 17038TIP3 H1 7688 5.876 9.105 11.213 0.5126 0.5478 1.4885 17038TIP3 H2 7689 5.786 9.211 11.152 0.4243 -0.2527 0.1841 17039TIP3 OH2 7690 9.203 8.627 10.130 -0.3100 -0.2851 0.1158 17039TIP3 H1 7691 9.227 8.637 10.222 -0.7544 0.2439 0.1767 17039TIP3 H2 7692 9.141 8.555 10.129 0.5372 -1.0378 0.0783 17040TIP3 OH2 7693 4.484 11.257 12.336 0.0198 -0.6111 -0.2962 17040TIP3 H1 7694 4.399 11.294 12.309 0.1045 0.7330 1.1202 17040TIP3 H2 7695 4.547 11.297 12.276 -0.3147 -1.4963 -1.2597 17041TIP3 OH2 7696 10.481 9.737 1.950 -0.0201 0.2985 0.0823 17041TIP3 H1 7697 10.507 9.827 1.929 -3.2080 1.2453 -0.3708 17041TIP3 H2 7698 10.474 9.736 2.046 1.2798 0.1137 0.1862 17042TIP3 OH2 7699 10.183 4.171 1.174 0.1616 -0.0912 -0.0252 17042TIP3 H1 7700 10.152 4.121 1.249 1.0474 0.2088 0.5642 17042TIP3 H2 7701 10.113 4.232 1.155 -0.4606 -0.8000 -0.0423 17043TIP3 OH2 7702 1.255 9.408 10.465 0.4981 -0.0674 -0.0233 17043TIP3 H1 7703 1.210 9.373 10.542 -0.2705 0.7944 -0.0590 17043TIP3 H2 7704 1.184 9.428 10.404 1.1583 -3.7055 -2.3257 17044TIP3 OH2 7705 0.837 3.400 13.009 0.5689 -1.2307 0.2135 17044TIP3 H1 7706 0.780 3.435 13.077 0.3483 -0.0395 -0.5446 17044TIP3 H2 7707 0.924 3.397 13.050 0.4791 -0.3130 0.5009 17045TIP3 OH2 7708 10.745 5.105 0.789 -0.1892 0.1778 0.4416 17045TIP3 H1 7709 10.795 5.062 0.858 -0.5683 -0.6189 0.2303 17045TIP3 H2 7710 10.757 5.049 0.712 -0.5628 0.5377 0.1148 17046TIP3 OH2 7711 4.824 11.109 1.138 -0.0647 -0.3077 -0.2147 17046TIP3 H1 7712 4.831 11.070 1.225 -0.6995 0.5608 0.2451 17046TIP3 H2 7713 4.880 11.055 1.083 0.9184 -0.4506 0.8747 17047TIP3 OH2 7714 0.944 0.333 10.429 -0.0634 -0.2366 0.1900 17047TIP3 H1 7715 1.006 0.354 10.360 0.3927 -1.4971 0.1895 17047TIP3 H2 7716 0.909 0.247 10.405 0.5007 -0.9494 1.7640 17048TIP3 OH2 7717 5.482 8.634 9.280 0.7163 -0.5377 -0.6344 17048TIP3 H1 7718 5.497 8.728 9.286 -1.7122 -0.1650 1.9644 17048TIP3 H2 7719 5.501 8.602 9.368 -3.7038 -1.4340 0.2284 17049TIP3 OH2 7720 7.771 1.166 10.391 -0.0329 0.3676 0.2264 17049TIP3 H1 7721 7.804 1.076 10.391 -0.1078 0.3381 1.1413 17049TIP3 H2 7722 7.803 1.204 10.473 -0.0721 1.1569 -0.1102 17050TIP3 OH2 7723 11.610 6.293 1.796 0.4964 0.1053 -0.0918 17050TIP3 H1 7724 11.515 6.282 1.788 0.3280 1.4845 -0.1782 17050TIP3 H2 7725 11.643 6.281 1.706 0.5910 -1.7304 0.1453 17051TIP3 OH2 7726 10.904 0.190 10.058 0.3551 0.5198 -0.5227 17051TIP3 H1 7727 10.862 0.248 10.122 -0.7091 -2.9263 2.2487 17051TIP3 H2 7728 10.997 0.208 10.066 0.2390 0.3060 2.0264 17052TIP3 OH2 7729 6.755 8.109 9.215 -0.1006 0.4046 0.2859 17052TIP3 H1 7730 6.770 8.193 9.258 -0.1915 0.8230 -0.4930 17052TIP3 H2 7731 6.748 8.046 9.287 1.4900 0.8094 0.8165 17053TIP3 OH2 7732 7.242 5.768 3.502 -0.4139 -0.3716 -0.8220 17053TIP3 H1 7733 7.214 5.855 3.531 -1.0893 0.5484 -3.8514 17053TIP3 H2 7734 7.285 5.730 3.578 0.1098 2.7028 0.5688 17054TIP3 OH2 7735 11.424 0.245 9.483 0.3297 -0.1959 0.2078 17054TIP3 H1 7736 11.353 0.273 9.424 0.0850 -2.4196 -0.6356 17054TIP3 H2 7737 11.380 0.229 9.566 -0.3474 -2.0951 -0.4537 17055TIP3 OH2 7738 7.448 10.887 9.945 0.1338 -0.4380 -0.2521 17055TIP3 H1 7739 7.508 10.878 9.871 0.0963 2.9823 -0.8330 17055TIP3 H2 7740 7.504 10.911 10.019 -0.1157 -1.2747 0.2207 17056TIP3 OH2 7741 9.293 9.352 9.015 -0.0277 0.0458 -0.0411 17056TIP3 H1 7742 9.261 9.312 9.096 0.8654 -1.4618 -0.3881 17056TIP3 H2 7743 9.223 9.411 8.988 -1.1873 -0.8913 0.8063 17057TIP3 OH2 7744 0.179 9.130 4.200 -0.2132 -0.1920 0.0709 17057TIP3 H1 7745 0.243 9.111 4.268 1.9772 1.7608 -1.3164 17057TIP3 H2 7746 0.107 9.068 4.217 1.6555 -1.9632 2.1516 17058TIP3 OH2 7747 0.500 0.790 3.919 -0.0278 0.0199 -0.1395 17058TIP3 H1 7748 0.484 0.849 3.993 1.5907 -1.8157 1.8007 17058TIP3 H2 7749 0.586 0.816 3.886 0.5297 -0.9796 0.4928 17059TIP3 OH2 7750 3.583 3.437 1.440 -0.2254 -0.5929 0.1584 17059TIP3 H1 7751 3.548 3.354 1.409 -1.8577 -0.2019 0.8489 17059TIP3 H2 7752 3.525 3.503 1.404 -0.2811 0.0851 1.4184 17060TIP3 OH2 7753 10.810 5.057 11.859 -0.2932 -0.6284 0.0085 17060TIP3 H1 7754 10.739 5.062 11.794 -0.0577 0.2680 -0.1897 17060TIP3 H2 7755 10.792 5.130 11.919 -0.0603 -0.9721 0.4980 17061TIP3 OH2 7756 9.502 6.295 3.437 -0.2871 -0.3388 -0.2989 17061TIP3 H1 7757 9.532 6.373 3.389 -0.1158 -1.0068 -1.2987 17061TIP3 H2 7758 9.428 6.262 3.386 0.0117 -1.1631 -0.2120 17062TIP3 OH2 7759 11.538 4.335 13.573 0.0356 -0.9699 0.2684 17062TIP3 H1 7760 11.620 4.332 13.522 -0.0173 1.2926 -0.0398 17062TIP3 H2 7761 11.477 4.280 13.523 1.0779 -1.9335 0.0024 17063TIP3 OH2 7762 4.144 10.048 2.082 -0.0166 0.6098 0.0061 17063TIP3 H1 7763 4.107 10.000 2.009 -0.6864 -2.0588 1.9692 17063TIP3 H2 7764 4.217 9.994 2.112 -0.0603 1.3853 1.5999 17064TIP3 OH2 7765 5.210 2.313 3.686 0.2350 0.3006 -0.3670 17064TIP3 H1 7766 5.217 2.226 3.724 -1.5317 0.7931 1.2387 17064TIP3 H2 7767 5.240 2.302 3.596 1.2896 -1.6611 0.1672 17065TIP3 OH2 7768 3.154 0.416 10.978 0.1362 -0.1732 -0.3771 17065TIP3 H1 7769 3.237 0.439 10.936 -0.0323 0.2482 -0.4760 17065TIP3 H2 7770 3.102 0.375 10.909 0.1613 -0.2025 -0.3791 17066TIP3 OH2 7771 4.382 2.619 0.614 -0.1050 -0.2677 -0.5909 17066TIP3 H1 7772 4.334 2.699 0.591 -0.2716 0.1861 1.2009 17066TIP3 H2 7773 4.429 2.641 0.694 2.1691 -1.0945 -1.6154 17067TIP3 OH2 7774 9.342 5.432 1.275 -0.4525 0.2381 -0.2148 17067TIP3 H1 7775 9.370 5.340 1.278 -0.1314 0.3517 0.4875 17067TIP3 H2 7776 9.419 5.481 1.305 -0.5585 0.7525 -0.7796 17068TIP3 OH2 7777 0.143 7.827 1.960 0.0465 0.0684 0.2949 17068TIP3 H1 7778 0.222 7.781 1.988 0.9302 2.2867 1.7426 17068TIP3 H2 7779 0.142 7.819 1.865 2.1319 0.0954 0.2301 17069TIP3 OH2 7780 4.633 5.742 11.699 -0.4240 0.5552 -0.1207 17069TIP3 H1 7781 4.558 5.794 11.728 1.1141 1.7224 2.0285 17069TIP3 H2 7782 4.646 5.678 11.768 -1.2877 -1.7672 -1.9774 17070TIP3 OH2 7783 0.247 2.503 2.220 -0.5446 -0.1916 -0.5455 17070TIP3 H1 7784 0.194 2.581 2.201 -1.6200 -0.8107 -0.1483 17070TIP3 H2 7785 0.229 2.445 2.146 -2.1063 -1.2502 0.6042 17071TIP3 OH2 7786 0.248 3.661 11.071 -0.6351 -0.1908 0.0502 17071TIP3 H1 7787 0.296 3.657 10.988 0.6417 1.8958 0.6022 17071TIP3 H2 7788 0.307 3.620 11.134 -1.2912 -1.1250 0.0643 17072TIP3 OH2 7789 5.503 0.739 13.612 0.2941 -0.7997 -0.6558 17072TIP3 H1 7790 5.564 0.800 13.570 1.1515 -1.1033 0.1211 17072TIP3 H2 7791 5.552 0.658 13.622 -0.9937 -1.8306 -2.1332 17073TIP3 OH2 7792 5.528 0.740 12.975 0.2008 0.0967 -0.2866 17073TIP3 H1 7793 5.546 0.828 13.009 0.1821 1.1181 -2.6887 17073TIP3 H2 7794 5.609 0.692 12.990 0.0343 0.3175 1.5448 17074TIP3 OH2 7795 1.720 2.707 11.038 0.2764 -0.2625 0.3195 17074TIP3 H1 7796 1.701 2.685 10.947 -2.4921 0.7501 0.5531 17074TIP3 H2 7797 1.684 2.634 11.088 -0.0112 0.1189 0.6718 17075TIP3 OH2 7798 9.208 8.653 10.432 0.0485 -0.1197 0.2074 17075TIP3 H1 7799 9.278 8.667 10.496 -1.7858 2.2590 1.8687 17075TIP3 H2 7800 9.129 8.641 10.485 -1.2252 -0.1997 -1.6146 17076TIP3 OH2 7801 2.707 4.475 2.851 0.5948 -0.1405 -0.0040 17076TIP3 H1 7802 2.617 4.444 2.852 1.1094 -1.7471 0.3963 17076TIP3 H2 7803 2.708 4.549 2.911 -0.9233 1.4495 -1.8219 17077TIP3 OH2 7804 1.414 8.128 2.210 0.4260 -0.0209 0.4550 17077TIP3 H1 7805 1.393 8.102 2.120 -0.7776 -1.2881 1.0623 17077TIP3 H2 7806 1.342 8.093 2.263 0.3797 1.8959 1.7631 17078TIP3 OH2 7807 8.664 2.951 3.047 0.3993 0.2252 -0.0344 17078TIP3 H1 7808 8.633 3.041 3.037 1.3887 0.9062 2.2978 17078TIP3 H2 7809 8.755 2.960 3.077 0.2467 -1.5061 1.1018 17079TIP3 OH2 7810 9.281 9.162 2.483 -0.3793 0.0967 0.3758 17079TIP3 H1 7811 9.298 9.256 2.493 2.3199 -0.2501 -0.2014 17079TIP3 H2 7812 9.185 9.154 2.486 -0.6903 2.8864 0.0429 17080TIP3 OH2 7813 0.718 5.444 1.605 -0.3131 0.5890 -0.4799 17080TIP3 H1 7814 0.717 5.356 1.644 -0.7399 0.7348 -0.1525 17080TIP3 H2 7815 0.646 5.490 1.648 -0.0758 1.1089 -0.6295 17081TIP3 OH2 7816 1.001 6.342 2.583 -0.1830 0.3382 -0.0395 17081TIP3 H1 7817 0.937 6.374 2.519 0.1098 0.1787 -0.4133 17081TIP3 H2 7818 1.015 6.416 2.641 1.0634 1.1665 -1.3425 17082TIP3 OH2 7819 11.009 0.315 9.621 0.4848 -0.0766 -0.3947 17082TIP3 H1 7820 10.916 0.335 9.613 0.4923 0.8707 1.5608 17082TIP3 H2 7821 11.029 0.267 9.540 -1.8342 -0.9098 -0.5667 17083TIP3 OH2 7822 0.928 8.548 3.630 0.2129 -0.0785 0.4243 17083TIP3 H1 7823 0.845 8.558 3.677 0.5407 -3.0655 1.9318 17083TIP3 H2 7824 0.983 8.620 3.661 -0.7143 -0.0401 2.0800 17084TIP3 OH2 7825 4.561 7.466 2.678 0.3581 -0.1350 -0.3535 17084TIP3 H1 7826 4.535 7.406 2.609 0.7914 0.3550 -0.9557 17084TIP3 H2 7827 4.484 7.520 2.693 0.2368 -0.2968 -0.3895 17085TIP3 OH2 7828 4.588 5.116 4.148 0.1658 -0.4808 0.6143 17085TIP3 H1 7829 4.543 5.106 4.064 1.9856 -0.1966 -0.4534 17085TIP3 H2 7830 4.566 5.205 4.176 -1.3485 -0.9529 1.0368 17086TIP3 OH2 7831 1.400 4.010 12.358 -0.2001 0.3481 -0.1415 17086TIP3 H1 7832 1.417 3.928 12.403 2.9176 0.0738 -1.5529 17086TIP3 H2 7833 1.466 4.070 12.392 -2.2749 2.2885 0.7074 17087TIP3 OH2 7834 1.076 2.564 9.418 -0.2480 0.4677 -0.2511 17087TIP3 H1 7835 1.016 2.601 9.483 0.0949 1.4029 -0.4520 17087TIP3 H2 7836 1.079 2.630 9.348 -0.7208 -0.5736 -1.2897 17088TIP3 OH2 7837 5.149 8.196 11.550 -0.0428 -0.7569 0.4039 17088TIP3 H1 7838 5.148 8.280 11.597 1.0110 -0.5753 0.1346 17088TIP3 H2 7839 5.096 8.138 11.604 -2.3606 0.5352 -0.3288 17089TIP3 OH2 7840 11.587 10.638 10.798 -0.0427 0.3858 -0.8911 17089TIP3 H1 7841 11.497 10.607 10.795 0.0665 0.1288 -3.2215 17089TIP3 H2 7842 11.588 10.714 10.740 0.9739 1.2421 0.1900 17090TIP3 OH2 7843 1.971 11.034 2.001 -0.6823 0.3415 -0.5962 17090TIP3 H1 7844 2.020 10.972 2.056 -1.0622 0.5874 0.0316 17090TIP3 H2 7845 1.996 11.011 1.912 -0.5235 -0.4702 -0.3525 17091TIP3 OH2 7846 7.002 9.174 11.477 0.1724 -0.1207 -0.3886 17091TIP3 H1 7847 7.091 9.161 11.445 -0.1328 -1.5923 -0.7110 17091TIP3 H2 7848 6.946 9.131 11.412 -0.5946 -1.3014 0.9977 17092TIP3 OH2 7849 1.727 11.546 12.751 0.0260 -0.6989 -0.4529 17092TIP3 H1 7850 1.821 11.565 12.759 -0.0593 -0.3613 -0.2266 17092TIP3 H2 7851 1.686 11.605 12.814 -0.3274 -0.9481 -0.4487 17093TIP3 OH2 7852 10.221 2.584 1.055 -0.2867 0.6138 0.0185 17093TIP3 H1 7853 10.217 2.547 0.967 -1.4845 1.1409 -0.1777 17093TIP3 H2 7854 10.198 2.512 1.113 0.2325 0.3332 -0.1232 17094TIP3 OH2 7855 8.368 2.737 3.103 -0.2026 0.0750 0.1151 17094TIP3 H1 7856 8.276 2.733 3.079 0.1971 -1.5529 -1.2958 17094TIP3 H2 7857 8.376 2.819 3.153 -1.7742 1.8846 -2.3763 17095TIP3 OH2 7858 2.776 10.499 4.617 -0.3823 0.3482 0.0240 17095TIP3 H1 7859 2.854 10.472 4.569 -1.6780 1.0197 -2.6264 17095TIP3 H2 7860 2.716 10.424 4.609 -0.9137 0.7818 -0.0792 17096TIP3 OH2 7861 6.637 1.266 2.540 0.2028 -0.5177 -0.1444 17096TIP3 H1 7862 6.724 1.233 2.518 0.1495 -0.1462 -0.9551 17096TIP3 H2 7863 6.638 1.357 2.512 -0.2524 -0.3355 0.4078 17097TIP3 OH2 7864 11.024 5.521 10.673 -0.1382 0.1242 -0.8694 17097TIP3 H1 7865 11.060 5.451 10.619 2.1624 -0.2609 0.9972 17097TIP3 H2 7866 11.082 5.596 10.657 -0.0097 0.2944 0.3021 17098TIP3 OH2 7867 9.530 7.798 13.625 -0.0962 0.1114 0.2556 17098TIP3 H1 7868 9.576 7.741 13.563 0.0546 1.1317 -0.5946 17098TIP3 H2 7869 9.485 7.737 13.684 -0.2577 -0.8824 -0.8538 17099TIP3 OH2 7870 7.644 3.638 2.642 0.1237 0.0024 -0.2378 17099TIP3 H1 7871 7.652 3.552 2.683 2.2002 0.6418 0.8506 17099TIP3 H2 7872 7.693 3.630 2.560 -0.2582 -0.0344 -0.4641 17100TIP3 OH2 7873 8.099 10.934 0.178 -0.0082 -0.2739 -0.2398 17100TIP3 H1 7874 8.170 10.997 0.188 0.2728 -0.4004 -1.2510 17100TIP3 H2 7875 8.021 10.979 0.209 0.3734 0.1655 0.0915 17101TIP3 OH2 7876 10.158 10.492 10.625 -0.2427 -0.2206 -0.0911 17101TIP3 H1 7877 10.167 10.584 10.603 0.7296 0.2665 2.0452 17101TIP3 H2 7878 10.073 10.466 10.590 0.0242 1.1037 -1.8486 17102TIP3 OH2 7879 11.179 2.191 0.365 0.1522 0.3479 0.0360 17102TIP3 H1 7880 11.185 2.106 0.409 0.5953 1.0556 1.4029 17102TIP3 H2 7881 11.266 2.229 0.374 0.2719 0.5119 -1.5369 17103TIP3 OH2 7882 1.362 10.956 10.817 -0.0005 0.3534 -0.0607 17103TIP3 H1 7883 1.309 11.006 10.754 -2.1105 -1.5226 0.0957 17103TIP3 H2 7884 1.400 10.886 10.764 -1.9504 -1.3543 0.6914 17104TIP3 OH2 7885 8.937 8.480 1.541 -0.1425 0.1171 0.4373 17104TIP3 H1 7886 8.898 8.406 1.587 2.9057 -0.5445 2.1896 17104TIP3 H2 7887 8.878 8.553 1.559 -0.4998 -0.7464 3.2021 17105TIP3 OH2 7888 0.090 0.056 1.961 0.6252 -0.6744 0.0844 17105TIP3 H1 7889 0.041 0.138 1.951 1.1933 -0.1961 1.0585 17105TIP3 H2 7890 0.025 -0.008 1.989 0.2185 -0.5047 -0.4565 17106TIP3 OH2 7891 3.711 1.104 13.319 0.0514 0.1263 0.3017 17106TIP3 H1 7892 3.690 1.021 13.363 2.0012 0.1972 1.5179 17106TIP3 H2 7893 3.755 1.078 13.238 -2.2180 0.0041 -0.9570 17107TIP3 OH2 7894 11.303 9.181 0.137 0.2921 -0.2420 -0.0187 17107TIP3 H1 7895 11.285 9.135 0.219 -0.5024 -1.1159 -0.6707 17107TIP3 H2 7896 11.327 9.270 0.165 0.3228 -0.5977 1.1669 17108TIP3 OH2 7897 10.072 5.834 12.992 0.1791 0.3665 -0.1372 17108TIP3 H1 7898 10.001 5.774 13.016 1.6281 -2.1128 -1.5725 17108TIP3 H2 7899 10.033 5.921 13.000 -2.7239 -0.8184 0.0756 17109TIP3 OH2 7900 3.507 8.649 9.674 -0.5955 -0.5856 0.2345 17109TIP3 H1 7901 3.466 8.584 9.732 1.5375 -2.6327 -0.4012 17109TIP3 H2 7902 3.436 8.679 9.618 -1.9257 -1.3804 1.4155 17110TIP3 OH2 7903 11.582 0.135 9.829 -0.7807 0.3688 -0.1076 17110TIP3 H1 7904 11.546 0.057 9.786 -0.0520 -1.4295 2.3533 17110TIP3 H2 7905 11.505 0.189 9.848 -1.6117 -0.9712 0.4352 17111TIP3 OH2 7906 5.212 10.653 10.945 0.2441 -0.2546 -0.2516 17111TIP3 H1 7907 5.247 10.670 10.857 -1.5892 0.2555 -0.9160 17111TIP3 H2 7908 5.288 10.623 10.995 1.7826 1.4477 -1.4229 17112TIP3 OH2 7909 6.905 8.264 12.670 -0.3234 -0.0459 -0.0151 17112TIP3 H1 7910 6.872 8.307 12.591 1.8732 0.7537 -0.5602 17112TIP3 H2 7911 6.922 8.335 12.731 -1.1369 -0.5886 0.8711 17113TIP3 OH2 7912 4.495 8.017 9.218 -0.5824 0.0260 0.2335 17113TIP3 H1 7913 4.533 7.929 9.209 -1.0261 -0.3103 1.4751 17113TIP3 H2 7914 4.487 8.049 9.128 0.6391 -0.7494 -0.1652 17114TIP3 OH2 7915 5.770 9.850 1.462 0.2008 -0.3563 -0.4821 17114TIP3 H1 7916 5.695 9.808 1.421 -0.0172 -0.2099 -0.2363 17114TIP3 H2 7917 5.754 9.944 1.452 0.2546 -0.3224 -0.2585 17115TIP3 OH2 7918 3.754 4.880 9.203 0.9570 -0.0598 0.1311 17115TIP3 H1 7919 3.665 4.909 9.182 -0.1697 -2.4283 1.2280 17115TIP3 H2 7920 3.788 4.848 9.120 0.2469 -0.3791 -0.0519 17116TIP3 OH2 7921 6.079 9.372 3.716 -0.3339 0.1494 0.0086 17116TIP3 H1 7922 6.040 9.314 3.781 -2.5695 0.0031 -1.3716 17116TIP3 H2 7923 6.111 9.314 3.647 -2.1922 0.4351 -1.1708 17117TIP3 OH2 7924 3.085 1.304 9.440 0.2673 -0.0063 -0.1549 17117TIP3 H1 7925 3.154 1.307 9.507 0.3841 -2.1256 -0.1123 17117TIP3 H2 7926 3.024 1.374 9.466 -0.2468 -1.3993 2.8640 17118TIP3 OH2 7927 0.229 11.329 3.805 0.5423 -0.1939 0.4519 17118TIP3 H1 7928 0.229 11.373 3.890 -1.3629 -0.4483 0.6371 17118TIP3 H2 7929 0.280 11.249 3.819 1.1399 0.2790 1.0461 17119TIP3 OH2 7930 1.539 1.078 10.641 -0.2496 -0.2643 -0.7477 17119TIP3 H1 7931 1.573 0.991 10.663 -0.0731 -0.1798 -0.6888 17119TIP3 H2 7932 1.522 1.119 10.725 0.1476 -0.0517 -0.7685 17120TIP3 OH2 7933 3.962 11.104 13.169 0.2261 -0.1087 -0.4856 17120TIP3 H1 7934 4.020 11.178 13.186 0.3929 0.0465 -1.6224 17120TIP3 H2 7935 3.878 11.130 13.206 0.8471 -0.3132 1.1333 17121TIP3 OH2 7936 8.472 5.859 1.721 -0.3124 0.5371 0.1806 17121TIP3 H1 7937 8.472 5.809 1.803 0.7739 -0.3708 -0.3578 17121TIP3 H2 7938 8.458 5.950 1.749 -1.1073 0.1040 1.2709 17122TIP3 OH2 7939 4.478 7.317 11.964 -0.2405 0.3266 -0.1654 17122TIP3 H1 7940 4.440 7.387 11.910 -0.1410 -1.1712 -2.2768 17122TIP3 H2 7941 4.562 7.297 11.922 0.3540 -0.1985 1.1985 17123TIP3 OH2 7942 6.916 2.210 2.679 -0.1273 0.5738 -0.0954 17123TIP3 H1 7943 6.870 2.228 2.761 -0.0402 2.9066 -0.4808 17123TIP3 H2 7944 6.945 2.119 2.686 1.5716 1.2432 3.2913 17124TIP3 OH2 7945 5.309 10.930 11.090 -0.4135 -0.0515 0.1008 17124TIP3 H1 7946 5.397 10.955 11.061 -1.4858 2.3224 -1.4519 17124TIP3 H2 7947 5.282 10.861 11.030 -0.4734 0.8893 -0.9874 17125TIP3 OH2 7948 2.845 3.271 4.853 -0.0546 -0.2083 0.4619 17125TIP3 H1 7949 2.910 3.225 4.908 -0.1554 -0.0952 0.6753 17125TIP3 H2 7950 2.787 3.201 4.822 -0.0088 -0.2707 0.5150 17126TIP3 OH2 7951 9.634 6.209 11.316 0.3702 -0.4967 0.0781 17126TIP3 H1 7952 9.681 6.290 11.335 1.2516 -0.9134 -0.2650 17126TIP3 H2 7953 9.562 6.235 11.259 -0.7124 0.3718 1.7899 17127TIP3 OH2 7954 7.048 10.649 11.420 -0.1015 -0.2852 0.1705 17127TIP3 H1 7955 7.017 10.630 11.332 0.7520 -0.6547 -0.0573 17127TIP3 H2 7956 7.086 10.566 11.451 2.3425 0.5756 -0.2782 17128TIP3 OH2 7957 10.069 1.225 10.066 -0.0631 -0.4923 -0.6586 17128TIP3 H1 7958 10.047 1.228 10.160 1.4254 -2.0736 -0.2170 17128TIP3 H2 7959 10.080 1.317 10.041 0.9159 -0.0873 1.0804 17129TIP3 OH2 7960 1.709 10.941 3.981 -0.1088 -0.0312 -0.2976 17129TIP3 H1 7961 1.684 10.924 3.890 -0.8226 0.3030 -0.1758 17129TIP3 H2 7962 1.626 10.937 4.030 -0.2235 2.7906 -0.1165 17130TIP3 OH2 7963 7.061 1.176 3.899 0.0450 0.0789 -0.1317 17130TIP3 H1 7964 7.155 1.167 3.911 0.0829 0.2500 -0.2868 17130TIP3 H2 7965 7.024 1.170 3.987 0.3043 1.2188 0.0808 17131TIP3 OH2 7966 1.817 8.008 9.698 -0.4232 0.4810 0.3626 17131TIP3 H1 7967 1.808 7.969 9.611 1.6123 -0.2586 0.4289 17131TIP3 H2 7968 1.736 7.984 9.744 -0.5000 -1.1680 -0.5679 17132TIP3 OH2 7969 4.235 8.637 1.184 0.1379 0.4488 0.5560 17132TIP3 H1 7970 4.147 8.631 1.147 0.2755 2.6368 -0.2461 17132TIP3 H2 7971 4.232 8.713 1.241 1.9656 1.6845 -0.9017 17133TIP3 OH2 7972 1.870 3.318 0.523 -0.0392 -0.5838 -0.4553 17133TIP3 H1 7973 1.910 3.391 0.570 -1.6497 0.2348 -0.3139 17133TIP3 H2 7974 1.933 3.297 0.454 0.7835 0.4486 -0.0451 17134TIP3 OH2 7975 9.187 2.930 10.620 0.0072 -0.8268 -0.7363 17134TIP3 H1 7976 9.135 2.850 10.619 0.4873 -1.1418 -0.5724 17134TIP3 H2 7977 9.122 3.000 10.617 -0.4560 -1.2049 0.1307 17135TIP3 OH2 7978 6.457 7.752 12.606 0.5101 -0.6102 -0.2937 17135TIP3 H1 7979 6.516 7.827 12.613 0.1815 -0.4250 0.5556 17135TIP3 H2 7980 6.374 7.789 12.577 0.4680 -0.7059 -0.2970 17136TIP3 OH2 7981 8.192 5.597 2.909 -0.3758 -0.4630 -0.3831 17136TIP3 H1 7982 8.118 5.540 2.888 -0.6252 -0.2390 -0.1225 17136TIP3 H2 7983 8.193 5.663 2.840 -0.7048 -0.1972 -0.1403 17137TIP3 OH2 7984 8.156 1.737 1.202 0.1375 -0.3627 0.4068 17137TIP3 H1 7985 8.221 1.683 1.247 0.5885 -0.3723 -0.2315 17137TIP3 H2 7986 8.201 1.767 1.123 -1.2409 -2.0350 -1.1321 17138TIP3 OH2 7987 5.553 10.348 0.589 -0.2401 -0.6181 0.3709 17138TIP3 H1 7988 5.594 10.264 0.567 -2.5607 -2.0137 1.0281 17138TIP3 H2 7989 5.559 10.353 0.685 -1.8397 -1.0119 0.5060 17139TIP3 OH2 7990 7.821 3.477 12.456 -0.1031 -0.1109 -0.1379 17139TIP3 H1 7991 7.847 3.530 12.381 0.6559 1.6436 1.2546 17139TIP3 H2 7992 7.819 3.540 12.529 -1.9611 -1.4855 1.0903 17140TIP3 OH2 7993 8.391 3.958 2.606 -0.2193 0.3554 0.2063 17140TIP3 H1 7994 8.382 3.906 2.526 -2.2317 0.3308 0.4070 17140TIP3 H2 7995 8.377 4.048 2.576 1.3393 0.6202 0.1833 17141TIP3 OH2 7996 1.780 1.694 10.565 0.4259 -0.4929 0.4704 17141TIP3 H1 7997 1.849 1.705 10.631 0.5708 2.2276 -0.0215 17141TIP3 H2 7998 1.739 1.781 10.558 -1.7141 -1.5120 -0.7383 17142TIP3 OH2 7999 4.441 3.600 1.173 -0.0701 -0.0681 -0.3873 17142TIP3 H1 8000 4.370 3.593 1.110 -2.0140 2.8855 1.2795 17142TIP3 H2 8001 4.517 3.623 1.120 -1.0069 -0.2703 -1.8888 17143TIP3 OH2 8002 5.988 2.709 10.373 0.6824 -0.3090 -0.2054 17143TIP3 H1 8003 5.960 2.619 10.355 1.0189 -0.9450 2.0655 17143TIP3 H2 8004 6.080 2.699 10.400 0.9592 0.8275 -0.7074 17144TIP3 OH2 8005 5.139 10.854 0.056 0.3575 -0.0994 -0.2887 17144TIP3 H1 8006 5.135 10.857 0.151 1.3351 0.6056 -0.2566 17144TIP3 H2 8007 5.062 10.903 0.027 0.1808 -0.1201 0.1380 17145TIP3 OH2 8008 8.360 3.662 9.297 0.4267 0.1627 0.2160 17145TIP3 H1 8009 8.325 3.747 9.324 -1.1128 -1.0588 2.4341 17145TIP3 H2 8010 8.311 3.640 9.218 -0.4687 0.5565 0.6482 17146TIP3 OH2 8011 10.739 1.101 11.804 -0.2424 0.2641 -0.2127 17146TIP3 H1 8012 10.782 1.061 11.879 0.5004 -0.5929 -1.0715 17146TIP3 H2 8013 10.662 1.145 11.841 -0.4684 -1.0206 0.9225 17147TIP3 OH2 8014 0.948 2.958 3.706 0.3785 0.5050 -0.2972 17147TIP3 H1 8015 0.980 3.016 3.775 0.3521 1.7945 -1.3302 17147TIP3 H2 8016 0.863 2.928 3.736 -0.4681 2.5118 -0.5414 17148TIP3 OH2 8017 0.395 1.527 12.779 0.2278 0.3402 0.0137 17148TIP3 H1 8018 0.339 1.597 12.746 2.2956 1.3568 -1.6591 17148TIP3 H2 8019 0.448 1.502 12.703 1.5693 -0.9730 1.3178 17149TIP3 OH2 8020 11.289 3.082 1.006 0.4226 -0.3786 -0.3947 17149TIP3 H1 8021 11.307 3.008 0.948 -1.3561 -0.8623 -0.3914 17149TIP3 H2 8022 11.355 3.147 0.984 0.9414 -1.2936 -1.6395 17150TIP3 OH2 8023 7.201 0.280 1.120 0.3215 -0.0915 0.0954 17150TIP3 H1 8024 7.280 0.227 1.130 0.2080 -0.2248 0.2919 17150TIP3 H2 8025 7.233 0.370 1.111 0.4626 0.0137 1.3901 17151TIP3 OH2 8026 1.450 8.260 4.465 -0.3333 0.1991 0.1114 17151TIP3 H1 8027 1.465 8.174 4.502 1.0872 0.3872 0.0218 17151TIP3 H2 8028 1.536 8.289 4.433 -0.7647 1.6506 0.1572 17152TIP3 OH2 8029 9.175 6.838 1.780 -0.3558 0.1999 -0.3919 17152TIP3 H1 8030 9.235 6.906 1.751 -0.6557 0.1197 -1.2228 17152TIP3 H2 8031 9.196 6.825 1.872 0.8246 0.2495 -0.6449 17153TIP3 OH2 8032 8.580 1.569 12.561 0.3306 -0.1590 -0.2435 17153TIP3 H1 8033 8.517 1.562 12.489 -0.1553 0.6464 0.0980 17153TIP3 H2 8034 8.531 1.609 12.633 1.1855 0.3514 0.0729 17154TIP3 OH2 8035 10.796 4.835 1.364 -0.3106 -0.4893 -0.0731 17154TIP3 H1 8036 10.706 4.865 1.351 0.8774 3.8150 -0.0336 17154TIP3 H2 8037 10.826 4.809 1.277 -1.0445 0.0020 -0.4801 17155TIP3 OH2 8038 8.936 0.886 3.431 -0.1624 0.3142 0.0691 17155TIP3 H1 8039 8.962 0.941 3.505 0.6035 -0.1891 0.1870 17155TIP3 H2 8040 8.842 0.873 3.443 -0.0891 0.4216 0.8385 17156TIP3 OH2 8041 6.976 4.831 10.647 -0.4176 0.2667 0.7184 17156TIP3 H1 8042 7.067 4.810 10.668 0.2074 2.5439 0.5622 17156TIP3 H2 8043 6.982 4.898 10.579 -2.2932 -1.0009 -0.8228 17157TIP3 OH2 8044 5.294 7.168 12.255 -0.0671 -0.2573 -0.1038 17157TIP3 H1 8045 5.284 7.112 12.332 1.6750 -0.4617 0.0067 17157TIP3 H2 8046 5.222 7.141 12.197 0.5412 -2.4367 0.0594 17158TIP3 OH2 8047 1.937 6.126 9.610 0.1522 0.7449 0.2811 17158TIP3 H1 8048 1.950 6.220 9.605 -0.1969 0.8800 1.5787 17158TIP3 H2 8049 2.024 6.089 9.598 -0.1522 0.9816 -4.1342 17159TIP3 OH2 8050 7.239 4.568 0.459 -0.1646 -0.2325 -0.2540 17159TIP3 H1 8051 7.173 4.520 0.510 -1.1762 1.9155 0.6284 17159TIP3 H2 8052 7.283 4.623 0.524 0.5087 0.4808 -1.2909 17160TIP3 OH2 8053 5.059 8.488 2.038 0.0757 -0.4939 -0.3682 17160TIP3 H1 8054 4.974 8.506 1.999 -0.1798 0.9051 0.7522 17160TIP3 H2 8055 5.119 8.481 1.963 -0.3203 2.4514 -1.0882 17161TIP3 OH2 8056 4.819 5.976 1.142 0.0305 0.1589 0.3807 17161TIP3 H1 8057 4.827 6.034 1.217 -1.3750 1.6763 -0.5882 17161TIP3 H2 8058 4.779 6.030 1.074 0.6620 -1.3487 -1.2619 17162TIP3 OH2 8059 4.361 10.918 10.720 -0.4553 -0.0412 0.0238 17162TIP3 H1 8060 4.272 10.884 10.717 0.0422 -1.3760 -1.0032 17162TIP3 H2 8061 4.415 10.844 10.693 1.2749 -0.2574 3.5085 17163TIP3 OH2 8062 3.927 5.405 1.079 0.6537 -0.2382 0.1357 17163TIP3 H1 8063 3.910 5.429 1.171 -1.8498 0.7928 -0.5336 17163TIP3 H2 8064 3.969 5.483 1.042 -0.0096 0.0391 -0.0366 17164TIP3 OH2 8065 2.154 11.042 9.058 0.0426 -0.5299 0.3518 17164TIP3 H1 8066 2.192 11.108 9.000 -1.9870 0.3993 -0.0184 17164TIP3 H2 8067 2.060 11.061 9.058 -0.2594 -1.6147 2.5341 17165TIP3 OH2 8068 0.143 8.085 12.854 -0.4781 -0.0477 0.1300 17165TIP3 H1 8069 0.048 8.071 12.857 -0.1922 -2.8313 -0.6537 17165TIP3 H2 8070 0.159 8.121 12.767 -0.7329 -0.7598 -0.2235 17166TIP3 OH2 8071 5.036 0.638 9.647 0.2096 -0.3332 0.2231 17166TIP3 H1 8072 5.080 0.719 9.624 0.1508 -0.4756 -0.4117 17166TIP3 H2 8073 5.101 0.589 9.698 0.2258 0.1275 0.6481 17167TIP3 OH2 8074 6.283 6.763 9.877 -0.3446 0.3677 -0.2102 17167TIP3 H1 8075 6.320 6.680 9.848 1.0197 0.9691 -0.2960 17167TIP3 H2 8076 6.322 6.828 9.819 -1.2679 1.0919 -0.0421 17168TIP3 OH2 8077 10.575 6.756 13.107 -0.9406 0.0407 -0.3217 17168TIP3 H1 8078 10.492 6.776 13.150 0.6396 2.6637 1.8323 17168TIP3 H2 8079 10.591 6.664 13.128 -3.9437 -1.0639 -2.1782 17169TIP3 OH2 8080 2.499 11.272 11.109 0.2181 0.0917 0.0547 17169TIP3 H1 8081 2.407 11.295 11.117 0.3379 0.9139 -0.8123 17169TIP3 H2 8082 2.529 11.318 11.031 1.7450 1.0764 1.1700 17170TIP3 OH2 8083 5.940 4.573 12.903 -0.0103 0.4866 0.2489 17170TIP3 H1 8084 6.028 4.542 12.921 0.0383 -0.5993 -1.6365 17170TIP3 H2 8085 5.927 4.558 12.809 -1.2605 3.0432 -0.0842 17171TIP3 OH2 8086 1.266 9.171 1.772 -0.2373 -0.0272 -0.4808 17171TIP3 H1 8087 1.235 9.081 1.764 0.2002 -0.3844 1.4948 17171TIP3 H2 8088 1.277 9.200 1.681 -3.8543 -0.7033 -1.3029 17172TIP3 OH2 8089 8.518 3.537 4.004 0.1454 -0.2227 0.1225 17172TIP3 H1 8090 8.595 3.489 3.973 -0.4291 -1.6869 0.8869 17172TIP3 H2 8091 8.538 3.560 4.094 0.3664 0.9462 -0.1942 17173TIP3 OH2 8092 4.963 4.318 3.863 -0.1857 -0.1453 0.5771 17173TIP3 H1 8093 4.989 4.226 3.870 -1.9800 -0.8838 -1.3129 17173TIP3 H2 8094 4.904 4.332 3.936 -0.0225 -0.5306 0.7863 17174TIP3 OH2 8095 5.474 2.518 1.505 -0.7064 0.2402 -0.6936 17174TIP3 H1 8096 5.414 2.583 1.467 -0.6489 0.4291 -0.4563 17174TIP3 H2 8097 5.539 2.503 1.436 0.6169 2.1445 0.0930 17175TIP3 OH2 8098 8.315 10.271 12.363 0.0667 -0.1814 -0.2119 17175TIP3 H1 8099 8.333 10.206 12.430 -2.1235 1.6104 2.3172 17175TIP3 H2 8100 8.233 10.242 12.322 -1.6716 1.4532 1.8455 17176TIP3 OH2 8101 5.087 0.261 2.191 0.0681 -0.0265 -0.2398 17176TIP3 H1 8102 5.057 0.187 2.244 -0.4782 0.6612 0.4472 17176TIP3 H2 8103 5.134 0.317 2.253 1.1679 -0.1842 -0.9264 17177TIP3 OH2 8104 2.114 4.773 12.086 0.2168 0.2366 -0.2586 17177TIP3 H1 8105 2.067 4.806 12.010 -1.2981 0.8535 0.8861 17177TIP3 H2 8106 2.049 4.722 12.135 0.6663 1.1646 1.4011 17178TIP3 OH2 8107 5.786 7.643 2.971 0.2094 0.8432 -0.5017 17178TIP3 H1 8108 5.722 7.571 2.974 -2.4512 3.0409 -0.5330 17178TIP3 H2 8109 5.777 7.679 2.883 2.2772 0.6472 -0.8350 17179TIP3 OH2 8110 0.008 10.057 0.591 -0.3514 0.2856 0.0114 17179TIP3 H1 8111 0.053 10.012 0.519 -1.4535 -1.7145 0.5026 17179TIP3 H2 8112 0.061 10.037 0.668 -0.8337 -0.1482 0.2310 17180TIP3 OH2 8113 3.413 0.666 12.472 -0.7742 -0.0769 0.5275 17180TIP3 H1 8114 3.322 0.695 12.487 -0.2858 2.1141 -0.3519 17180TIP3 H2 8115 3.455 0.740 12.429 1.8511 -0.4984 2.1619 17181TIP3 OH2 8116 0.400 0.756 2.825 -1.0632 -0.0747 0.4548 17181TIP3 H1 8117 0.312 0.723 2.840 -1.2864 -0.2911 -1.1594 17181TIP3 H2 8118 0.394 0.850 2.839 -1.4985 -0.1158 0.5488 17182TIP3 OH2 8119 0.931 1.741 1.268 0.8168 -0.0548 -0.6474 17182TIP3 H1 8120 0.943 1.835 1.253 -0.6431 -0.0067 -1.7744 17182TIP3 H2 8121 0.852 1.719 1.220 -0.5881 -1.2921 2.0158 17183TIP3 OH2 8122 10.375 10.296 8.380 -0.3254 -0.2628 -0.1552 17183TIP3 H1 8123 10.399 10.353 8.453 0.3670 0.5341 -0.9962 17183TIP3 H2 8124 10.390 10.207 8.413 -1.5276 0.0073 1.2047 17184TIP3 OH2 8125 6.426 3.128 11.691 -0.7826 0.5582 -0.8409 17184TIP3 H1 8126 6.447 3.042 11.656 0.8607 0.5193 0.1246 17184TIP3 H2 8127 6.453 3.189 11.622 0.9271 0.4033 -0.3747 17185TIP3 OH2 8128 11.468 3.413 9.881 -0.2857 -0.2233 -0.8461 17185TIP3 H1 8129 11.404 3.456 9.937 0.4515 1.4413 -1.2104 17185TIP3 H2 8130 11.421 3.398 9.798 -0.0968 1.4311 -1.2777 17186TIP3 OH2 8131 4.282 2.065 1.486 -0.0300 0.2155 0.2282 17186TIP3 H1 8132 4.311 1.979 1.453 -0.3524 -0.1553 0.8963 17186TIP3 H2 8133 4.286 2.122 1.409 -2.6551 -1.0777 -0.9999 17187TIP3 OH2 8134 9.247 6.729 11.183 0.3695 -0.1572 0.5848 17187TIP3 H1 8135 9.324 6.737 11.239 1.1748 -1.3816 -0.3002 17187TIP3 H2 8136 9.179 6.694 11.241 0.8473 -0.2840 1.0774 17188TIP3 OH2 8137 7.016 1.644 10.231 0.3837 -0.5853 0.2600 17188TIP3 H1 8138 6.929 1.609 10.213 0.8998 -2.3398 0.9518 17188TIP3 H2 8139 7.026 1.637 10.326 0.2416 2.2580 0.5675 17189TIP3 OH2 8140 2.990 7.490 12.363 -0.4988 0.0014 0.2228 17189TIP3 H1 8141 3.048 7.515 12.291 -1.6176 -2.5530 -1.7278 17189TIP3 H2 8142 3.049 7.460 12.433 0.5889 -0.3916 -0.8313 17190TIP3 OH2 8143 10.479 1.900 0.872 -0.5567 0.4461 0.2105 17190TIP3 H1 8144 10.409 1.965 0.867 -0.6871 0.2610 -0.5137 17190TIP3 H2 8145 10.558 1.948 0.849 -0.0309 1.1942 3.1296 17191TIP3 OH2 8146 4.567 5.282 1.989 0.0293 -0.1114 -0.2132 17191TIP3 H1 8147 4.528 5.199 2.016 -0.6328 -0.1027 -1.1037 17191TIP3 H2 8148 4.580 5.330 2.070 0.5784 -1.1485 0.3313 17192TIP3 OH2 8149 11.243 1.652 0.307 -0.5058 0.0476 -0.1855 17192TIP3 H1 8150 11.236 1.649 0.212 1.3612 -0.9016 -0.3465 17192TIP3 H2 8151 11.244 1.560 0.333 0.7498 0.2560 0.5690 17193TIP3 OH2 8152 4.086 6.711 10.377 0.0935 -0.6407 -0.2668 17193TIP3 H1 8153 4.073 6.678 10.466 1.0013 1.7060 0.8408 17193TIP3 H2 8154 4.007 6.762 10.359 1.0177 1.1168 0.3615 17194TIP3 OH2 8155 5.083 0.527 11.695 -0.4012 -0.2205 0.0228 17194TIP3 H1 8156 5.068 0.493 11.606 -1.5087 -2.3431 0.9568 17194TIP3 H2 8157 5.153 0.591 11.684 0.1232 -1.0699 -2.2468 17195TIP3 OH2 8158 10.993 9.247 9.944 0.1693 0.1097 0.2456 17195TIP3 H1 8159 10.936 9.271 10.017 1.8027 -0.5654 1.8248 17195TIP3 H2 8160 11.003 9.152 9.952 0.8167 0.1086 -0.5180 17196TIP3 OH2 8161 1.214 9.042 13.253 0.0890 -0.9219 0.4090 17196TIP3 H1 8162 1.239 9.117 13.199 -2.2659 -0.5985 -0.3424 17196TIP3 H2 8163 1.274 9.046 13.328 -1.6164 3.4052 1.8449 17197TIP3 OH2 8164 1.701 1.389 13.189 -0.2731 -0.0532 -0.3348 17197TIP3 H1 8165 1.750 1.354 13.115 0.2451 0.7413 -0.3829 17197TIP3 H2 8166 1.762 1.386 13.262 -1.0572 -1.6384 0.2908 17198TIP3 OH2 8167 3.285 8.067 3.770 0.3548 0.1186 -0.0360 17198TIP3 H1 8168 3.285 8.038 3.679 0.0008 -1.9885 0.5839 17198TIP3 H2 8169 3.206 8.029 3.808 0.9202 0.2721 1.3545 17199TIP3 OH2 8170 10.096 11.206 11.522 -0.6848 0.3927 -0.2412 17199TIP3 H1 8171 10.186 11.176 11.509 -0.8036 0.2635 -0.8415 17199TIP3 H2 8172 10.046 11.157 11.456 -1.7514 -2.0930 2.2273 17200TIP3 OH2 8173 11.158 1.156 2.209 -0.3736 0.0797 -0.2120 17200TIP3 H1 8174 11.113 1.076 2.183 -0.9316 0.0389 0.8158 17200TIP3 H2 8175 11.111 1.226 2.163 -4.1586 0.4893 3.6598 17201TIP3 OH2 8176 4.744 3.002 1.184 -0.2544 0.4980 -0.2091 17201TIP3 H1 8177 4.769 2.981 1.095 3.6674 -3.0499 1.3782 17201TIP3 H2 8178 4.788 3.085 1.203 1.0710 -0.0261 -0.8801 17202TIP3 OH2 8179 11.283 11.321 1.143 0.3298 0.2615 -0.1346 17202TIP3 H1 8180 11.243 11.396 1.100 -1.6051 -0.6798 -0.0690 17202TIP3 H2 8181 11.351 11.293 1.082 -0.2611 0.8570 -1.1021 17203TIP3 OH2 8182 1.144 11.574 2.268 0.3368 -0.0060 -0.3294 17203TIP3 H1 8183 1.093 11.573 2.187 1.5510 2.5407 -1.2206 17203TIP3 H2 8184 1.226 11.531 2.245 0.1219 -0.5846 -0.0223 17204TIP3 OH2 8185 9.214 6.856 4.334 -0.1284 -0.8166 0.3723 17204TIP3 H1 8186 9.181 6.938 4.298 -1.0557 -1.4973 -0.3651 17204TIP3 H2 8187 9.278 6.883 4.400 -0.3462 0.4907 0.0718 17205TIP3 OH2 8188 2.675 10.270 0.781 0.3920 -0.4726 0.5092 17205TIP3 H1 8189 2.764 10.291 0.752 0.2832 -0.8325 -0.1124 17205TIP3 H2 8190 2.650 10.344 0.836 1.2509 -0.5874 1.0821 17206TIP3 OH2 8191 4.948 6.348 3.371 0.2150 -0.5426 0.0064 17206TIP3 H1 8192 4.930 6.259 3.400 4.7613 -1.4566 0.7952 17206TIP3 H2 8193 4.955 6.342 3.276 0.4464 -1.0287 0.0535 17207TIP3 OH2 8194 0.863 6.782 12.131 0.3518 -0.3863 -0.1893 17207TIP3 H1 8195 0.833 6.870 12.152 2.7628 0.1450 1.5353 17207TIP3 H2 8196 0.943 6.795 12.080 -0.9372 -1.6786 -2.7255 17208TIP3 OH2 8197 1.929 9.770 9.567 -0.0158 0.0066 -0.3300 17208TIP3 H1 8198 1.974 9.828 9.506 -0.6234 0.1163 -0.6763 17208TIP3 H2 8199 1.837 9.774 9.541 -0.4366 0.7753 1.1687 17209TIP3 OH2 8200 10.088 5.769 10.352 0.0343 0.4917 0.1448 17209TIP3 H1 8201 10.052 5.851 10.386 1.0147 0.7081 0.6806 17209TIP3 H2 8202 10.142 5.796 10.278 -0.8236 0.1676 -0.6253 17210TIP3 OH2 8203 3.075 3.146 9.933 -0.2150 -0.1583 -0.4549 17210TIP3 H1 8204 3.116 3.063 9.956 -0.3936 0.0081 0.5371 17210TIP3 H2 8205 3.147 3.202 9.905 -0.3389 -1.3185 -3.3784 17211TIP3 OH2 8206 2.791 8.643 3.085 0.0840 -0.4594 0.7529 17211TIP3 H1 8207 2.861 8.603 3.136 -0.3049 -1.1873 0.7291 17211TIP3 H2 8208 2.749 8.569 3.041 -1.7801 -0.2499 2.0821 17212TIP3 OH2 8209 3.658 2.030 3.521 0.6324 0.1874 0.0199 17212TIP3 H1 8210 3.600 1.982 3.462 1.2511 0.2632 -0.6634 17212TIP3 H2 8211 3.639 1.995 3.608 -0.1491 -0.0656 -0.2489 17213TIP3 OH2 8212 9.482 3.520 9.855 0.0054 0.1878 -0.0629 17213TIP3 H1 8213 9.391 3.496 9.871 -1.0455 4.0759 0.7769 17213TIP3 H2 8214 9.489 3.525 9.759 -1.1674 1.2860 -0.1246 17214TIP3 OH2 8215 0.535 7.222 1.854 0.1816 0.1181 0.1971 17214TIP3 H1 8216 0.486 7.175 1.787 0.3179 -0.5336 0.5449 17214TIP3 H2 8217 0.470 7.245 1.920 0.0408 0.7929 -0.1746 17215TIP3 OH2 8218 3.467 11.099 11.365 0.5850 0.1948 -0.2571 17215TIP3 H1 8219 3.434 11.049 11.440 -0.4440 -0.6772 -1.2498 17215TIP3 H2 8220 3.549 11.056 11.343 0.6639 0.1617 0.0853 17216TIP3 OH2 8221 7.265 3.958 3.104 -0.5555 0.5953 -0.1236 17216TIP3 H1 8222 7.201 3.963 3.175 0.2628 -0.7156 0.7560 17216TIP3 H2 8223 7.346 3.928 3.147 -0.4675 -1.8595 -1.8015 17217TIP3 OH2 8224 8.390 0.760 2.001 -0.1834 0.1535 0.1098 17217TIP3 H1 8225 8.394 0.854 1.981 -1.4542 0.0888 -0.5706 17217TIP3 H2 8226 8.398 0.717 1.916 -1.1345 -0.2926 0.2377 17218TIP3 OH2 8227 1.086 11.222 11.416 0.2359 -0.3256 -0.0648 17218TIP3 H1 8228 1.148 11.159 11.453 0.9801 0.5530 0.2225 17218TIP3 H2 8229 1.131 11.307 11.423 -1.0774 0.3583 0.3314 17219TIP3 OH2 8230 6.164 6.966 3.124 -0.5755 0.0836 -0.2978 17219TIP3 H1 8231 6.128 6.879 3.112 -1.2716 -0.2677 3.2820 17219TIP3 H2 8232 6.243 6.967 3.070 -1.2853 -2.2135 -1.5073 17220TIP3 OH2 8233 10.414 5.357 1.978 -0.5806 0.7453 0.2841 17220TIP3 H1 8234 10.429 5.299 2.052 -0.0420 0.9561 0.3431 17220TIP3 H2 8235 10.397 5.299 1.904 1.2767 0.4580 0.0413 17221TIP3 OH2 8236 3.902 1.918 11.351 0.0301 0.1572 -0.4074 17221TIP3 H1 8237 3.967 1.971 11.399 1.3070 -0.1705 -1.6940 17221TIP3 H2 8238 3.926 1.929 11.259 -1.2478 -0.6689 -0.8577 17222TIP3 OH2 8239 2.689 11.256 0.837 -0.3237 -0.2703 -0.4052 17222TIP3 H1 8240 2.767 11.229 0.788 -0.5098 -1.6408 -0.0045 17222TIP3 H2 8241 2.698 11.350 0.848 -0.0264 0.0116 -2.6181 17223TIP3 OH2 8242 1.635 11.387 12.324 0.6124 0.3935 0.2168 17223TIP3 H1 8243 1.621 11.397 12.418 0.9855 -0.7772 0.4121 17223TIP3 H2 8244 1.632 11.293 12.309 -3.0408 0.6204 -1.5320 17224TIP3 OH2 8245 6.023 2.717 1.985 -0.2403 -0.6255 -0.2009 17224TIP3 H1 8246 5.984 2.675 1.908 1.4827 -1.1571 -0.8404 17224TIP3 H2 8247 5.999 2.810 1.977 -1.1980 -0.9056 -0.6504 17225TIP3 OH2 8248 9.518 2.555 3.312 -0.5900 0.3299 0.3577 17225TIP3 H1 8249 9.530 2.650 3.318 -0.4350 0.3693 -0.4974 17225TIP3 H2 8250 9.460 2.543 3.238 0.1603 -0.3003 -0.1446 17226TIP3 OH2 8251 11.237 3.101 5.255 0.1852 -0.5299 -0.3509 17226TIP3 H1 8252 11.151 3.089 5.215 0.4362 -1.2269 -0.7086 17226TIP3 H2 8253 11.269 3.184 5.219 1.2514 -2.0538 -3.2498 17227TIP3 OH2 8254 5.437 3.069 8.924 0.5840 -0.4726 -0.0875 17227TIP3 H1 8255 5.440 3.164 8.923 0.4911 -0.4409 1.3267 17227TIP3 H2 8256 5.361 3.047 8.870 0.1047 0.2893 0.2617 17228TIP3 OH2 8257 5.397 1.613 0.769 -0.2592 -0.4239 0.1120 17228TIP3 H1 8258 5.409 1.644 0.679 0.4913 -0.0508 0.3346 17228TIP3 H2 8259 5.303 1.620 0.784 -0.3165 0.1034 -0.4393 17229TIP3 OH2 8260 7.077 3.723 11.515 -1.0070 0.1475 0.4396 17229TIP3 H1 8261 7.091 3.712 11.609 -0.3852 0.2195 0.3537 17229TIP3 H2 8262 7.031 3.807 11.508 1.2518 1.4618 0.4999 17230TIP3 OH2 8263 9.834 3.313 2.084 -0.3252 0.4595 0.0151 17230TIP3 H1 8264 9.889 3.281 2.013 -1.0992 -0.1773 -0.3176 17230TIP3 H2 8265 9.871 3.274 2.163 -0.4774 -0.2149 -0.2402 17231TIP3 OH2 8266 0.591 9.224 0.534 0.7477 -0.2737 0.0019 17231TIP3 H1 8267 0.682 9.212 0.508 0.9862 -0.5305 0.9351 17231TIP3 H2 8268 0.596 9.269 0.618 -0.0155 0.7658 -0.4896 17232TIP3 OH2 8269 10.144 7.353 11.992 0.6093 0.3382 0.0661 17232TIP3 H1 8270 10.094 7.328 11.914 -1.5819 0.5756 1.3070 17232TIP3 H2 8271 10.232 7.319 11.976 -0.0065 -0.4285 -2.0852 17233TIP3 OH2 8272 3.734 4.756 0.675 -0.4146 0.1692 0.4040 17233TIP3 H1 8273 3.728 4.849 0.651 -0.4918 1.2526 3.9981 17233TIP3 H2 8274 3.827 4.735 0.666 -0.4931 0.3491 -1.0697 17234TIP3 OH2 8275 0.213 3.298 11.053 0.1570 -0.5312 -0.3104 17234TIP3 H1 8276 0.294 3.311 11.004 -0.6496 -1.1669 -1.8918 17234TIP3 H2 8277 0.146 3.339 10.999 -0.7155 -0.8780 0.4877 17235TIP3 OH2 8278 10.148 3.306 9.166 -0.4709 0.1659 0.5101 17235TIP3 H1 8279 10.161 3.400 9.174 1.3085 -0.0986 1.2518 17235TIP3 H2 8280 10.159 3.288 9.073 0.0098 0.5809 0.4858 17236TIP3 OH2 8281 2.241 6.145 1.836 -0.3637 0.0688 -1.0209 17236TIP3 H1 8282 2.254 6.051 1.844 2.0408 0.2656 -1.6772 17236TIP3 H2 8283 2.189 6.156 1.756 -1.2063 -0.7048 -0.5931 17237TIP3 OH2 8284 11.576 11.059 13.215 -0.3653 0.0283 0.2087 17237TIP3 H1 8285 11.565 11.103 13.300 -0.0687 -0.0840 0.3080 17237TIP3 H2 8286 11.515 11.103 13.157 0.3753 0.9971 0.1495 17238TIP3 OH2 8287 4.368 8.676 9.753 -0.4744 -0.1246 -0.3926 17238TIP3 H1 8288 4.276 8.700 9.739 -0.6222 -0.8165 -0.6583 17238TIP3 H2 8289 4.365 8.588 9.790 0.0901 -0.2704 -0.6748 17239TIP3 OH2 8290 3.237 10.900 3.923 0.1647 0.4225 -0.0866 17239TIP3 H1 8291 3.189 10.967 3.875 -1.0436 -0.5420 -0.2590 17239TIP3 H2 8292 3.320 10.942 3.946 -0.9368 2.3161 0.6831 17240TIP3 OH2 8293 0.274 11.457 1.282 0.1426 -0.0666 0.5296 17240TIP3 H1 8294 0.246 11.389 1.220 1.5160 -0.1035 -0.0711 17240TIP3 H2 8295 0.312 11.408 1.355 3.1364 0.0221 -0.8593 17241TIP3 OH2 8296 11.412 3.130 9.782 0.2132 -0.0588 0.4529 17241TIP3 H1 8297 11.473 3.081 9.727 0.7129 0.6815 0.3349 17241TIP3 H2 8298 11.374 3.195 9.724 -0.6210 -0.4447 0.5539 17242TIP3 OH2 8299 9.851 5.268 1.736 0.2506 -0.0572 0.3897 17242TIP3 H1 8300 9.946 5.271 1.723 0.1186 -0.4693 -0.7547 17242TIP3 H2 8301 9.833 5.178 1.762 0.2681 0.2584 1.5588 17243TIP3 OH2 8302 2.519 2.839 11.419 -0.8005 -0.2303 -0.5033 17243TIP3 H1 8303 2.598 2.791 11.392 1.1671 1.1212 2.3494 17243TIP3 H2 8304 2.528 2.924 11.377 -1.6118 -0.5717 -1.4115 17244TIP3 OH2 8305 9.016 7.605 11.032 0.0106 -0.3142 0.0115 17244TIP3 H1 8306 9.035 7.551 10.955 2.0151 0.6986 -0.2793 17244TIP3 H2 8307 9.040 7.549 11.106 -0.0381 -0.6108 -0.1940 17245TIP3 OH2 8308 10.936 4.380 12.004 0.1562 -0.3853 -0.3239 17245TIP3 H1 8309 10.976 4.461 12.036 1.9095 -0.5327 -1.9831 17245TIP3 H2 8310 10.885 4.407 11.927 0.4943 -0.8048 -0.6994 17246TIP3 OH2 8311 10.537 5.134 9.554 0.0739 0.2028 0.2116 17246TIP3 H1 8312 10.549 5.041 9.571 -1.4485 0.3508 2.5374 17246TIP3 H2 8313 10.485 5.138 9.474 0.5562 -0.9241 -0.1667 17247TIP3 OH2 8314 6.965 6.162 9.343 -0.4089 -0.0895 -0.1613 17247TIP3 H1 8315 6.937 6.081 9.301 0.1500 0.0765 -0.8602 17247TIP3 H2 8316 7.013 6.134 9.421 0.6148 -0.4556 -0.9139 17248TIP3 OH2 8317 7.486 1.390 10.631 -0.2563 -0.4512 0.9754 17248TIP3 H1 8318 7.568 1.439 10.627 0.3563 -1.5163 -0.5496 17248TIP3 H2 8319 7.418 1.455 10.614 0.4354 0.0781 0.1786 17249TIP3 OH2 8320 6.129 7.195 1.265 -0.2994 0.2018 0.3348 17249TIP3 H1 8321 6.110 7.146 1.185 3.6127 -0.4480 -0.4085 17249TIP3 H2 8322 6.057 7.257 1.274 -2.3958 -1.7294 -1.9813 17250TIP3 OH2 8323 0.807 6.947 2.193 0.5103 0.0243 0.6183 17250TIP3 H1 8324 0.759 6.970 2.113 0.7397 -0.3681 0.3652 17250TIP3 H2 8325 0.844 6.861 2.175 -0.6943 -0.7585 1.7074 17251TIP3 OH2 8326 1.469 7.349 13.229 -0.2564 0.1464 0.3619 17251TIP3 H1 8327 1.508 7.421 13.278 -0.2881 -0.1548 0.8274 17251TIP3 H2 8328 1.543 7.309 13.184 0.2325 -1.2923 2.3309 17252TIP3 OH2 8329 2.145 8.212 9.011 0.0375 0.3761 0.6397 17252TIP3 H1 8330 2.152 8.300 9.048 2.4976 0.9000 -0.8220 17252TIP3 H2 8331 2.217 8.163 9.052 -2.4891 -1.6844 2.9686 17253TIP3 OH2 8332 4.574 2.211 1.295 -0.5882 0.0838 -0.0797 17253TIP3 H1 8333 4.662 2.249 1.295 -0.3436 -0.4506 0.5088 17253TIP3 H2 8334 4.584 2.129 1.246 -0.8498 0.2267 -0.3686 17254TIP3 OH2 8335 4.928 7.897 11.867 0.0522 -0.2495 0.4310 17254TIP3 H1 8336 4.844 7.938 11.846 0.9531 2.4303 1.6873 17254TIP3 H2 8337 4.933 7.900 11.963 0.7801 -2.1307 0.4909 17255TIP3 OH2 8338 8.841 8.897 2.475 -0.3169 0.3319 -0.1190 17255TIP3 H1 8339 8.885 8.814 2.458 -1.1771 0.2083 -2.1264 17255TIP3 H2 8340 8.852 8.947 2.394 -0.7447 1.7507 0.6577 17256TIP3 OH2 8341 10.216 0.580 1.805 -0.7404 -0.2274 0.6572 17256TIP3 H1 8342 10.235 0.666 1.842 1.5401 -0.4479 0.1405 17256TIP3 H2 8343 10.262 0.518 1.863 0.5790 -0.7811 -0.9057 17257TIP3 OH2 8344 10.881 11.413 4.129 0.1411 -0.2360 -0.0123 17257TIP3 H1 8345 10.825 11.346 4.091 -0.7335 -0.0506 0.9289 17257TIP3 H2 8346 10.849 11.495 4.093 1.3647 -0.2960 -1.3559 17258TIP3 OH2 8347 0.840 9.795 0.010 -0.4536 -0.8627 0.4169 17258TIP3 H1 8348 0.789 9.859 0.059 0.0885 -1.6584 2.0803 17258TIP3 H2 8349 0.888 9.847 -0.054 -0.1341 0.3782 1.6270 17259TIP3 OH2 8350 4.538 3.871 13.360 -0.2389 0.4719 0.7912 17259TIP3 H1 8351 4.499 3.855 13.273 0.7065 0.6914 0.3174 17259TIP3 H2 8352 4.551 3.784 13.397 -0.0770 0.3527 0.4579 17260TIP3 OH2 8353 1.196 9.758 11.825 -0.5682 0.6239 0.4554 17260TIP3 H1 8354 1.270 9.819 11.822 -0.9410 1.0375 -1.3559 17260TIP3 H2 8355 1.234 9.677 11.859 0.9806 0.5526 -1.2789 17261TIP3 OH2 8356 2.062 9.361 11.390 -0.6435 0.4310 -0.3996 17261TIP3 H1 8357 1.974 9.389 11.364 -1.5112 -1.5109 0.2809 17261TIP3 H2 8358 2.052 9.327 11.479 0.4584 -1.3078 -0.8916 17262TIP3 OH2 8359 10.036 10.833 0.919 -0.4538 0.3450 0.4181 17262TIP3 H1 8360 9.952 10.853 0.878 -0.0033 0.7215 -0.3569 17262TIP3 H2 8361 10.043 10.894 0.992 -0.7625 0.4474 0.3609 17263TIP3 OH2 8362 2.740 1.856 1.588 -0.3390 0.5526 -0.4729 17263TIP3 H1 8363 2.735 1.761 1.584 0.0800 0.5663 -1.7818 17263TIP3 H2 8364 2.686 1.887 1.515 0.7286 1.2573 -0.9982 17264TIP3 OH2 8365 0.762 9.087 12.334 -0.4742 0.0695 -0.1609 17264TIP3 H1 8366 0.740 9.162 12.278 0.3997 0.0114 -0.6083 17264TIP3 H2 8367 0.678 9.058 12.369 -0.8722 1.0223 -0.2824 17265TIP3 OH2 8368 1.633 2.110 0.242 0.0603 -0.0252 0.0553 17265TIP3 H1 8369 1.584 2.086 0.163 0.3521 -2.6617 0.6049 17265TIP3 H2 8370 1.723 2.085 0.223 0.3374 0.3534 0.8187 17266TIP3 OH2 8371 5.321 1.191 12.505 0.1741 0.1868 -0.3024 17266TIP3 H1 8372 5.356 1.120 12.452 -0.7217 -2.7688 2.6915 17266TIP3 H2 8373 5.397 1.227 12.551 0.4020 -0.2220 -0.3603 17267TIP3 OH2 8374 0.920 1.529 0.985 -0.0386 -0.0584 -0.4759 17267TIP3 H1 8375 0.986 1.487 1.040 0.1841 -0.9208 -1.3758 17267TIP3 H2 8376 0.966 1.601 0.942 0.0498 -0.0244 -0.3234 17268TIP3 OH2 8377 7.267 10.326 2.939 0.2249 0.1013 -0.3504 17268TIP3 H1 8378 7.262 10.330 2.844 1.3850 0.0795 -0.4307 17268TIP3 H2 8379 7.355 10.358 2.960 0.7655 -1.8133 0.5700 17269TIP3 OH2 8380 0.542 9.045 13.154 0.5864 0.2668 0.6537 17269TIP3 H1 8381 0.465 9.067 13.205 0.9763 0.1982 1.2811 17269TIP3 H2 8382 0.581 9.130 13.132 1.3537 0.2717 1.9341 17270TIP3 OH2 8383 4.776 1.598 11.997 0.1731 0.0198 0.0960 17270TIP3 H1 8384 4.814 1.522 12.041 0.6154 0.0097 -0.2992 17270TIP3 H2 8385 4.708 1.629 12.057 0.4181 -0.3067 0.5459 17271TIP3 OH2 8386 0.572 2.101 11.217 -0.1799 -0.3617 -0.3707 17271TIP3 H1 8387 0.601 2.020 11.260 -0.4169 -1.3045 -1.9394 17271TIP3 H2 8388 0.649 2.131 11.169 -0.4791 -0.3947 -0.8754 17272TIP3 OH2 8389 11.259 7.991 1.766 0.1282 0.1876 0.5087 17272TIP3 H1 8390 11.185 8.037 1.806 -2.3794 0.1476 -3.4757 17272TIP3 H2 8391 11.235 7.898 1.772 0.7914 0.0368 0.8294 17273TIP3 OH2 8392 0.560 2.891 11.145 -0.2504 -0.1629 0.3060 17273TIP3 H1 8393 0.559 2.846 11.229 0.5546 -2.0149 -0.6355 17273TIP3 H2 8394 0.495 2.845 11.092 0.7229 -0.3735 -0.7381 17274TIP3 OH2 8395 0.831 5.561 9.865 -0.0700 -0.0345 -0.6328 17274TIP3 H1 8396 0.876 5.645 9.851 -0.1292 -0.0670 -1.0257 17274TIP3 H2 8397 0.756 5.564 9.806 -0.6130 0.0353 0.0590 17275TIP3 OH2 8398 1.102 1.740 4.993 -0.0299 -0.1560 0.7244 17275TIP3 H1 8399 1.195 1.757 5.011 0.3397 0.1496 -1.2748 17275TIP3 H2 8400 1.100 1.649 4.964 -0.1099 0.2762 -0.6676 17276TIP3 OH2 8401 5.995 8.791 10.608 -0.1873 0.0055 0.1380 17276TIP3 H1 8402 6.003 8.823 10.518 0.1765 -0.1386 0.1185 17276TIP3 H2 8403 6.031 8.702 10.606 1.2649 0.5507 0.7409 17277TIP3 OH2 8404 5.278 7.365 10.110 0.5964 0.2121 0.4467 17277TIP3 H1 8405 5.262 7.272 10.099 -0.5682 0.4670 -0.1943 17277TIP3 H2 8406 5.309 7.395 10.024 -0.2492 0.6322 0.2739 17278TIP3 OH2 8407 10.586 8.653 13.514 0.1088 -0.4504 0.0338 17278TIP3 H1 8408 10.611 8.571 13.471 -0.2464 -1.5134 1.7318 17278TIP3 H2 8409 10.495 8.667 13.488 0.6061 0.2238 -1.4267 17279TIP3 OH2 8410 10.188 3.428 12.915 0.3628 0.3386 0.4383 17279TIP3 H1 8411 10.141 3.399 12.993 1.2968 0.7326 1.1677 17279TIP3 H2 8412 10.243 3.354 12.892 -1.5971 -0.6900 -1.2863 17280TIP3 OH2 8413 6.149 1.876 0.365 -0.0742 -0.0353 0.3440 17280TIP3 H1 8414 6.226 1.823 0.381 0.2186 -0.2520 -1.5678 17280TIP3 H2 8415 6.106 1.883 0.450 1.4840 -0.7824 1.2253 17281TIP3 OH2 8416 2.382 11.221 12.141 -0.8311 0.1353 -0.6015 17281TIP3 H1 8417 2.433 11.209 12.061 2.0856 0.1718 1.0951 17281TIP3 H2 8418 2.414 11.303 12.178 -1.7452 -0.1180 0.8430 17282TIP3 OH2 8419 2.970 0.465 2.431 -0.3286 -0.1922 -0.0284 17282TIP3 H1 8420 3.040 0.530 2.443 0.2506 -0.5596 -1.2244 17282TIP3 H2 8421 2.908 0.484 2.501 1.2431 -0.2141 1.4630 17283TIP3 OH2 8422 6.107 10.409 8.519 -0.2104 -0.5529 -0.5638 17283TIP3 H1 8423 6.134 10.317 8.529 -0.9600 -0.6373 1.0555 17283TIP3 H2 8424 6.061 10.429 8.601 -2.7214 0.3523 -2.0849 17284TIP3 OH2 8425 1.828 11.439 1.841 0.3993 0.1051 0.6457 17284TIP3 H1 8426 1.734 11.428 1.856 0.5619 -1.1677 0.8433 17284TIP3 H2 8427 1.838 11.532 1.819 -0.8665 0.3120 0.8554 17285TIP3 OH2 8428 9.525 7.859 13.122 0.1396 -0.0890 -0.2805 17285TIP3 H1 8429 9.552 7.908 13.045 -0.1154 1.6190 0.6806 17285TIP3 H2 8430 9.472 7.920 13.173 -0.3097 -1.4042 0.9120 17286TIP3 OH2 8431 4.341 1.691 12.214 0.1572 -0.5680 0.2459 17286TIP3 H1 8432 4.295 1.748 12.275 1.8333 1.4271 -0.2172 17286TIP3 H2 8433 4.340 1.605 12.255 -0.4887 0.2805 2.1152 17287TIP3 OH2 8434 7.112 10.508 12.265 -0.2006 -0.1621 -0.2808 17287TIP3 H1 8435 7.110 10.421 12.306 3.1374 -0.7532 -1.0944 17287TIP3 H2 8436 7.167 10.560 12.323 -1.7344 1.3273 -0.0939 17288TIP3 OH2 8437 6.740 0.581 1.631 0.2371 0.4493 -0.6960 17288TIP3 H1 8438 6.776 0.501 1.670 -0.4248 0.6150 0.2938 17288TIP3 H2 8439 6.681 0.615 1.698 -1.3331 0.4777 -2.0320 17289TIP3 OH2 8440 1.811 0.131 10.300 0.1851 -0.5329 0.4443 17289TIP3 H1 8441 1.832 0.038 10.314 0.4470 -0.7006 -0.9453 17289TIP3 H2 8442 1.896 0.175 10.302 0.2559 -0.5844 -0.6326 17290TIP3 OH2 8443 1.456 9.701 1.033 -0.3302 -0.6336 0.1790 17290TIP3 H1 8444 1.362 9.684 1.041 -0.4282 -1.7920 -2.3295 17290TIP3 H2 8445 1.468 9.728 0.942 1.8343 -1.0549 0.2811 17291TIP3 OH2 8446 8.713 1.220 10.744 0.1912 0.4600 -0.1973 17291TIP3 H1 8447 8.663 1.268 10.679 0.3366 0.2516 -0.4630 17291TIP3 H2 8448 8.701 1.128 10.720 0.3518 0.3886 -0.0062 17292TIP3 OH2 8449 4.468 8.791 9.435 -0.6792 -0.0841 0.1900 17292TIP3 H1 8450 4.509 8.707 9.417 0.8074 0.2176 1.8985 17292TIP3 H2 8451 4.379 8.770 9.461 -0.3354 -1.1306 0.5376 17293TIP3 OH2 8452 2.536 10.954 9.525 -0.4558 -0.7731 0.3047 17293TIP3 H1 8453 2.538 10.965 9.430 -0.3430 -0.6888 0.3179 17293TIP3 H2 8454 2.458 11.002 9.553 -1.7926 -2.6231 0.0038 17294TIP3 OH2 8455 9.883 4.966 3.124 0.1220 0.4845 0.5204 17294TIP3 H1 8456 9.822 4.914 3.072 0.3042 2.5549 -1.9845 17294TIP3 H2 8457 9.838 4.978 3.208 -1.1274 -1.3160 0.1709 17295TIP3 OH2 8458 6.736 3.577 1.587 -0.6516 -0.7356 0.2771 17295TIP3 H1 8459 6.830 3.560 1.588 -0.6080 -0.5049 0.1242 17295TIP3 H2 8460 6.724 3.651 1.648 -0.7788 -0.9988 0.5739 17296TIP3 OH2 8461 5.569 8.989 1.154 0.3768 -0.1343 0.1643 17296TIP3 H1 8462 5.644 9.032 1.196 0.1792 1.6346 -1.1778 17296TIP3 H2 8463 5.606 8.914 1.108 0.7505 -1.4799 2.4594 17297TIP3 OH2 8464 0.468 11.447 12.815 -0.3203 0.1026 -0.0265 17297TIP3 H1 8465 0.497 11.402 12.736 -0.8913 2.1558 -1.4937 17297TIP3 H2 8466 0.373 11.435 12.816 -0.6686 2.2543 -1.1872 17298TIP3 OH2 8467 3.149 5.148 0.549 0.0083 0.1527 0.7075 17298TIP3 H1 8468 3.119 5.231 0.510 -1.1330 1.2945 3.7093 17298TIP3 H2 8469 3.244 5.156 0.550 -0.0513 1.1635 0.3818 17299TIP3 OH2 8470 1.917 5.729 10.610 -0.6039 -0.0643 -0.1515 17299TIP3 H1 8471 1.833 5.704 10.648 -0.3602 0.0401 0.4802 17299TIP3 H2 8472 1.964 5.770 10.683 0.0748 -0.3238 -0.4382 17300TIP3 OH2 8473 3.382 2.820 8.921 0.2325 -0.1286 0.5574 17300TIP3 H1 8474 3.447 2.874 8.967 0.3310 -0.2363 0.5443 17300TIP3 H2 8475 3.432 2.745 8.888 -0.2156 -1.0989 2.0134 17301TIP3 OH2 8476 5.677 8.102 10.981 0.2951 0.1041 -0.5121 17301TIP3 H1 8477 5.667 8.166 10.911 1.3417 1.0696 0.1867 17301TIP3 H2 8478 5.692 8.154 11.059 -0.2582 -0.9721 0.3400 17302TIP3 OH2 8479 11.156 8.850 8.928 0.3412 -0.5730 0.2037 17302TIP3 H1 8480 11.135 8.926 8.874 0.6058 1.4358 2.7382 17302TIP3 H2 8481 11.072 8.811 8.948 0.0962 -0.1917 -0.0712 17303TIP3 OH2 8482 0.048 0.630 0.303 0.3014 -0.0537 0.2893 17303TIP3 H1 8483 0.093 0.675 0.232 -0.6353 1.6408 0.7275 17303TIP3 H2 8484 0.111 0.628 0.374 0.4308 0.3465 0.1858 17304TIP3 OH2 8485 5.541 4.282 11.861 -0.2463 0.3030 -0.4948 17304TIP3 H1 8486 5.447 4.296 11.877 -0.5640 -0.5466 -1.5651 17304TIP3 H2 8487 5.553 4.303 11.769 0.7191 0.8361 -0.2633 17305TIP3 OH2 8488 2.857 11.181 10.022 -0.2206 -0.2255 -0.5308 17305TIP3 H1 8489 2.824 11.148 9.938 0.2423 -0.3740 -0.6614 17305TIP3 H2 8490 2.833 11.114 10.086 1.2419 -1.1341 -0.8903 17306TIP3 OH2 8491 9.012 9.370 12.074 -0.0322 -0.1315 -0.9552 17306TIP3 H1 8492 8.991 9.277 12.074 -0.9684 0.0631 -0.4239 17306TIP3 H2 8493 8.928 9.414 12.086 0.6347 0.6827 1.5713 17307TIP3 OH2 8494 3.622 4.422 3.907 0.3393 -0.3627 0.1171 17307TIP3 H1 8495 3.696 4.408 3.966 -0.6098 -0.9891 1.2122 17307TIP3 H2 8496 3.660 4.462 3.829 1.8624 -0.9097 0.5439 17308TIP3 OH2 8497 3.857 2.229 1.603 0.0106 -0.6513 -0.1032 17308TIP3 H1 8498 3.825 2.228 1.693 -1.4242 0.1556 -0.5679 17308TIP3 H2 8499 3.891 2.317 1.590 0.8916 -0.9836 -0.1485 17309TIP3 OH2 8500 9.370 7.824 1.239 0.1146 0.5340 -0.1609 17309TIP3 H1 8501 9.328 7.897 1.283 0.3092 0.3094 0.4178 17309TIP3 H2 8502 9.391 7.857 1.152 -1.7547 0.4652 -0.6776 17310TIP3 OH2 8503 3.489 3.376 10.315 -0.6272 0.4242 0.0186 17310TIP3 H1 8504 3.560 3.390 10.377 -0.9798 2.4055 0.0496 17310TIP3 H2 8505 3.414 3.421 10.354 -1.5940 -0.6068 -0.5766 17311TIP3 OH2 8506 8.857 9.362 0.737 0.5076 0.4392 -0.0580 17311TIP3 H1 8507 8.835 9.332 0.649 0.8389 0.2170 -0.0649 17311TIP3 H2 8508 8.947 9.393 0.730 0.5723 0.3200 0.2277 17312TIP3 OH2 8509 3.699 1.994 11.797 0.2331 0.1047 -0.0235 17312TIP3 H1 8510 3.618 2.044 11.802 0.2683 0.0940 0.8877 17312TIP3 H2 8511 3.768 2.060 11.790 0.2097 0.1506 0.1705 17313TIP3 OH2 8512 7.957 10.677 12.129 0.4253 0.3315 -0.2669 17313TIP3 H1 8513 8.044 10.649 12.158 0.4568 -2.3172 -2.5159 17313TIP3 H2 8514 7.963 10.772 12.126 2.9759 0.2889 0.4042 17314TIP3 OH2 8515 5.027 1.490 9.415 -0.2983 -0.6226 -0.1446 17314TIP3 H1 8516 4.976 1.409 9.419 1.3595 -1.6806 0.6898 17314TIP3 H2 8517 5.014 1.531 9.501 0.2682 -0.8973 0.0706 17315TIP3 OH2 8518 9.259 9.931 1.146 0.0388 0.4299 0.0393 17315TIP3 H1 8519 9.217 9.996 1.203 -0.2899 -0.2655 0.6099 17315TIP3 H2 8520 9.187 9.876 1.115 0.4930 -0.7878 1.0452 17316TIP3 OH2 8521 5.312 1.230 3.277 -0.6169 -0.1965 0.0873 17316TIP3 H1 8522 5.255 1.291 3.324 -0.0766 1.4541 -1.2870 17316TIP3 H2 8523 5.257 1.197 3.206 -0.4521 -0.1436 -0.0641 17317TIP3 OH2 8524 3.940 4.506 0.919 0.0034 0.3771 0.3178 17317TIP3 H1 8525 4.025 4.508 0.876 0.1105 1.8071 0.5305 17317TIP3 H2 8526 3.921 4.598 0.939 -1.8672 0.1581 -0.2488 17318TIP3 OH2 8527 8.462 7.853 9.117 0.0633 0.0961 0.1322 17318TIP3 H1 8528 8.435 7.926 9.173 2.8774 0.1151 1.6333 17318TIP3 H2 8529 8.456 7.776 9.173 0.3809 -0.2945 -0.3622 17319TIP3 OH2 8530 1.435 7.136 9.994 -0.4571 -0.2195 -0.4576 17319TIP3 H1 8531 1.518 7.116 10.037 -0.7958 -0.4518 0.0998 17319TIP3 H2 8532 1.369 7.099 10.052 -0.8741 -2.0018 -1.9592 17320TIP3 OH2 8533 8.626 1.672 0.728 0.0514 0.1137 1.0575 17320TIP3 H1 8534 8.696 1.609 0.748 1.4933 1.2775 -0.0915 17320TIP3 H2 8535 8.645 1.700 0.638 -3.1957 -1.1556 -0.1861 17321TIP3 OH2 8536 6.592 3.765 3.638 -0.1572 0.4543 -0.2778 17321TIP3 H1 8537 6.503 3.731 3.647 -0.3001 0.9059 0.0620 17321TIP3 H2 8538 6.585 3.832 3.570 -0.8326 2.9575 2.0898 17322TIP3 OH2 8539 10.542 3.299 1.426 -0.1515 0.3538 -0.3705 17322TIP3 H1 8540 10.613 3.241 1.399 -1.9965 -1.1459 -2.3304 17322TIP3 H2 8541 10.541 3.291 1.522 1.4927 -0.5395 -0.3776 17323TIP3 OH2 8542 4.454 10.943 1.555 0.5793 0.3251 0.4937 17323TIP3 H1 8543 4.392 11.016 1.548 0.0031 -0.1157 0.8793 17323TIP3 H2 8544 4.503 10.946 1.473 2.9499 3.2139 1.8134 17324TIP3 OH2 8545 1.350 4.598 4.302 -0.3018 -0.0433 -0.3738 17324TIP3 H1 8546 1.445 4.613 4.300 -0.4367 0.7653 -1.9671 17324TIP3 H2 8547 1.317 4.643 4.225 -2.1746 0.8679 0.8745 17325TIP3 OH2 8548 6.687 7.106 0.214 -0.5487 0.8200 -0.4677 17325TIP3 H1 8549 6.659 7.070 0.130 -1.2385 1.0863 -0.3585 17325TIP3 H2 8550 6.738 7.184 0.192 0.0743 0.3568 -0.6683 17326TIP3 OH2 8551 8.457 4.344 10.369 -0.5029 0.5307 0.0731 17326TIP3 H1 8552 8.530 4.369 10.312 -0.3819 2.9321 1.1468 17326TIP3 H2 8553 8.480 4.258 10.402 0.7888 0.3147 -1.2826 17327TIP3 OH2 8554 2.772 9.515 2.059 -0.2345 0.4407 0.0964 17327TIP3 H1 8555 2.724 9.434 2.039 1.2583 -0.5677 0.4559 17327TIP3 H2 8556 2.825 9.531 1.981 -0.7471 1.2615 -0.0933 17328TIP3 OH2 8557 0.800 5.117 10.711 -0.1235 0.2437 -0.0472 17328TIP3 H1 8558 0.724 5.059 10.712 -0.9464 1.3080 0.4148 17328TIP3 H2 8559 0.772 5.195 10.759 2.1508 -0.4557 2.7072 17329TIP3 OH2 8560 2.549 8.524 9.742 0.5046 -0.7642 0.8840 17329TIP3 H1 8561 2.620 8.587 9.756 -0.4555 0.7128 -0.4971 17329TIP3 H2 8562 2.470 8.571 9.768 -0.3555 -0.9401 -1.1914 17330TIP3 OH2 8563 1.957 5.104 13.485 0.5586 0.0117 0.4451 17330TIP3 H1 8564 1.960 5.169 13.556 -2.1905 -0.1856 0.8236 17330TIP3 H2 8565 1.966 5.020 13.530 -1.8918 -0.1598 0.7475 17331TIP3 OH2 8566 7.401 3.917 4.488 0.1129 -0.0711 -0.4712 17331TIP3 H1 8567 7.440 3.830 4.502 0.9867 0.1228 -1.5173 17331TIP3 H2 8568 7.358 3.938 4.571 0.6588 -1.1167 0.0974 17332TIP3 OH2 8569 0.879 2.803 12.948 0.0774 -0.7450 0.2040 17332TIP3 H1 8570 0.963 2.800 12.993 -0.5160 0.4949 1.4727 17332TIP3 H2 8571 0.819 2.755 13.006 -0.4670 -0.0491 0.2275 17333TIP3 OH2 8572 0.738 10.480 1.905 -0.5095 0.0570 -0.7225 17333TIP3 H1 8573 0.675 10.466 1.975 -0.6530 -0.9424 -1.0371 17333TIP3 H2 8574 0.751 10.393 1.866 1.1683 0.1914 -0.5705 17334TIP3 OH2 8575 3.851 1.004 0.789 0.3811 0.0725 0.2725 17334TIP3 H1 8576 3.880 0.935 0.849 0.2864 -1.6307 -1.5468 17334TIP3 H2 8577 3.756 1.001 0.795 0.2708 -1.5722 -1.4398 17335TIP3 OH2 8578 7.631 9.292 0.696 -0.6953 -0.1169 0.3380 17335TIP3 H1 8579 7.555 9.247 0.733 -0.1617 -0.1169 1.4642 17335TIP3 H2 8580 7.614 9.385 0.714 -1.4506 0.1045 -1.3455 17336TIP3 OH2 8581 2.539 8.596 3.339 0.0778 0.0263 0.4151 17336TIP3 H1 8582 2.500 8.630 3.259 0.6546 -1.1181 -0.3766 17336TIP3 H2 8583 2.521 8.502 3.336 0.9326 -0.1726 1.1669 17337TIP3 OH2 8584 3.508 11.623 12.821 0.1013 -0.1613 -1.0661 17337TIP3 H1 8585 3.587 11.578 12.789 0.3888 0.3701 -1.1202 17337TIP3 H2 8586 3.435 11.575 12.782 0.2487 -2.5580 1.3252 17338TIP3 OH2 8587 7.167 4.423 1.860 -0.1080 -0.1148 0.0916 17338TIP3 H1 8588 7.244 4.366 1.859 -1.1176 -1.5556 0.3392 17338TIP3 H2 8589 7.095 4.365 1.835 -0.8891 1.6041 -1.8682 17339TIP3 OH2 8590 6.848 11.556 10.424 0.2193 -0.0957 -0.1279 17339TIP3 H1 8591 6.814 11.549 10.335 0.0979 1.7619 -0.2727 17339TIP3 H2 8592 6.812 11.639 10.457 1.2574 -0.1376 1.2115 17340TIP3 OH2 8593 11.327 4.979 12.952 -0.6350 0.3502 0.1600 17340TIP3 H1 8594 11.252 4.966 13.010 0.0601 1.2319 1.2931 17340TIP3 H2 8595 11.303 4.934 12.871 -1.1350 -1.9494 1.5058 17341TIP3 OH2 8596 10.613 10.590 2.875 0.4187 0.3596 0.5576 17341TIP3 H1 8597 10.572 10.605 2.960 0.1921 -0.3041 0.5698 17341TIP3 H2 8598 10.549 10.623 2.812 -0.6522 -1.6640 0.5231 17342TIP3 OH2 8599 7.547 8.660 13.486 0.7902 -0.1987 0.2850 17342TIP3 H1 8600 7.641 8.659 13.507 0.9419 0.8581 -0.2938 17342TIP3 H2 8601 7.510 8.727 13.544 1.0988 2.2664 -2.1573 17343TIP3 OH2 8602 5.707 5.076 4.442 0.1709 -0.8596 -0.3981 17343TIP3 H1 8603 5.760 5.114 4.372 -0.1702 0.9482 0.2789 17343TIP3 H2 8604 5.656 5.008 4.399 -0.2663 0.4130 -1.9789 17344TIP3 OH2 8605 7.151 1.869 12.492 0.4596 0.3869 0.3685 17344TIP3 H1 8606 7.215 1.896 12.427 0.2389 -0.9339 -0.4358 17344TIP3 H2 8607 7.072 1.849 12.442 0.5533 -1.5158 0.8805 17345TIP3 OH2 8608 6.310 8.804 1.961 -0.0482 0.3878 0.0123 17345TIP3 H1 8609 6.222 8.767 1.951 -0.2119 0.6802 0.3928 17345TIP3 H2 8610 6.327 8.845 1.876 -0.3236 0.4257 -0.0281 17346TIP3 OH2 8611 2.893 2.874 2.159 0.4304 -0.4907 0.4802 17346TIP3 H1 8612 2.981 2.900 2.188 0.5899 -0.6415 0.1386 17346TIP3 H2 8613 2.847 2.956 2.147 0.1588 -0.4360 1.7654 17347TIP3 OH2 8614 2.457 6.388 1.737 0.2864 0.1339 0.7004 17347TIP3 H1 8615 2.500 6.451 1.796 1.0039 0.6857 -0.3793 17347TIP3 H2 8616 2.364 6.397 1.756 0.4527 0.8510 1.2192 17348TIP3 OH2 8617 1.341 9.751 12.145 0.1062 -0.1078 0.2178 17348TIP3 H1 8618 1.251 9.759 12.177 0.9808 -0.8205 3.2736 17348TIP3 H2 8619 1.366 9.840 12.121 -0.1173 1.0700 3.6638 17349TIP3 OH2 8620 8.740 2.733 11.580 -0.0109 0.1859 -0.4516 17349TIP3 H1 8621 8.644 2.736 11.572 -0.2721 -1.6572 1.1221 17349TIP3 H2 8622 8.767 2.825 11.575 -1.7676 0.6907 -1.6647 17350TIP3 OH2 8623 3.100 2.701 9.860 0.3944 -0.1225 0.4680 17350TIP3 H1 8624 3.130 2.756 9.932 -0.8939 -0.0758 0.9925 17350TIP3 H2 8625 3.167 2.633 9.852 2.1040 1.5463 -0.2905 17351TIP3 OH2 8626 0.272 3.654 2.196 -0.6632 0.4183 0.0913 17351TIP3 H1 8627 0.208 3.609 2.251 -0.8497 -0.2604 -0.6706 17351TIP3 H2 8628 0.249 3.629 2.106 0.5725 0.2909 -0.2065 17352TIP3 OH2 8629 6.936 0.931 11.225 0.2206 0.3574 -0.2593 17352TIP3 H1 8630 7.013 0.899 11.177 0.0433 -1.0121 0.3332 17352TIP3 H2 8631 6.967 0.943 11.315 -0.2004 0.0281 -0.0678 17353TIP3 OH2 8632 5.915 4.127 3.708 -0.6123 0.7404 -0.1028 17353TIP3 H1 8633 5.898 4.117 3.801 -0.0710 -1.9376 -0.2009 17353TIP3 H2 8634 5.919 4.037 3.675 -0.4476 1.6066 -2.6490 17354TIP3 OH2 8635 8.385 5.047 13.318 0.1720 -0.1776 -0.1914 17354TIP3 H1 8636 8.366 4.962 13.358 -2.2715 -0.9277 -2.5964 17354TIP3 H2 8637 8.435 5.026 13.239 -0.8424 0.5138 -1.0501 17355TIP3 OH2 8638 6.631 8.860 4.407 -0.1829 0.5743 0.0466 17355TIP3 H1 8639 6.704 8.909 4.445 -0.4938 0.4168 0.8628 17355TIP3 H2 8640 6.670 8.778 4.378 0.2959 1.1977 -1.1158 17356TIP3 OH2 8641 6.866 1.144 4.092 -0.4828 -0.2127 -0.3978 17356TIP3 H1 8642 6.831 1.220 4.138 1.1154 1.4636 -1.7995 17356TIP3 H2 8643 6.802 1.075 4.108 -1.8190 1.2972 1.2254 17357TIP3 OH2 8644 1.888 6.889 1.661 0.2826 -0.0678 0.0955 17357TIP3 H1 8645 1.834 6.863 1.735 0.8163 -0.7569 0.2507 17357TIP3 H2 8646 1.958 6.824 1.658 0.9678 0.6605 -0.2497 17358TIP3 OH2 8647 7.253 2.568 8.664 -0.6626 0.3171 -0.2011 17358TIP3 H1 8648 7.187 2.509 8.627 -0.5219 0.5193 -0.7952 17358TIP3 H2 8649 7.263 2.636 8.597 -1.0287 1.1723 0.5923 17359TIP3 OH2 8650 11.524 1.009 10.328 0.1819 -0.1911 0.4639 17359TIP3 H1 8651 11.549 1.079 10.267 0.8795 -0.6555 0.1952 17359TIP3 H2 8652 11.495 0.937 10.271 1.6156 -0.9304 0.5983 17360TIP3 OH2 8653 0.619 0.291 1.281 -0.4947 -0.0653 -0.5504 17360TIP3 H1 8654 0.687 0.325 1.223 -0.7664 -0.7450 -1.2778 17360TIP3 H2 8655 0.609 0.199 1.256 -2.2852 0.2291 -1.0635 17361TIP3 OH2 8656 5.172 10.547 13.292 0.3343 -0.0498 -0.3461 17361TIP3 H1 8657 5.217 10.628 13.316 0.1184 -0.1478 0.4328 17361TIP3 H2 8658 5.233 10.477 13.316 0.1983 -0.1418 -0.2647 17362TIP3 OH2 8659 2.440 0.607 3.064 0.3798 -0.2890 -0.2799 17362TIP3 H1 8660 2.451 0.700 3.041 -2.5280 1.2264 3.3883 17362TIP3 H2 8661 2.370 0.576 3.006 0.7942 0.0424 -0.9707 17363TIP3 OH2 8662 4.988 9.250 12.635 0.1037 0.1980 0.2807 17363TIP3 H1 8663 5.021 9.280 12.551 2.0394 0.7671 1.1858 17363TIP3 H2 8664 4.926 9.181 12.613 -0.2866 1.0848 -1.6336 17364TIP3 OH2 8665 7.721 2.842 11.622 0.1627 -0.3595 0.2050 17364TIP3 H1 8666 7.641 2.890 11.602 0.7864 0.5730 -0.1458 17364TIP3 H2 8667 7.736 2.859 11.715 -0.7754 -1.6741 0.6100 17365TIP3 OH2 8668 0.523 2.193 12.679 0.0938 0.0736 0.0415 17365TIP3 H1 8669 0.477 2.130 12.734 -0.5483 -1.3051 -1.9840 17365TIP3 H2 8670 0.459 2.263 12.663 0.6470 1.0630 1.8783 17366TIP3 OH2 8671 10.752 6.211 1.257 -0.4409 -0.1544 -0.1733 17366TIP3 H1 8672 10.707 6.265 1.192 -2.3540 -1.8312 -0.3732 17366TIP3 H2 8673 10.781 6.134 1.209 -0.7328 -0.8268 0.6835 17367TIP3 OH2 8674 7.833 1.314 11.981 0.5597 0.5240 0.0055 17367TIP3 H1 8675 7.911 1.312 12.037 1.0477 -2.7946 -0.5759 17367TIP3 H2 8676 7.854 1.375 11.911 2.1240 0.6532 0.5640 17368TIP3 OH2 8677 3.321 3.811 9.934 -0.1436 -0.1471 -0.8941 17368TIP3 H1 8678 3.226 3.799 9.941 -0.0640 -0.7200 -0.7479 17368TIP3 H2 8679 3.345 3.861 10.012 0.0716 -2.5094 0.6813 17369TIP3 OH2 8680 8.320 10.958 2.620 -0.1383 -0.4112 0.0351 17369TIP3 H1 8681 8.388 10.894 2.642 -1.1736 -1.0053 1.6250 17369TIP3 H2 8682 8.316 10.956 2.524 -0.6884 -3.3632 0.0297 17370TIP3 OH2 8683 10.532 2.942 12.342 -0.1140 0.0626 -0.6532 17370TIP3 H1 8684 10.569 2.904 12.263 0.9980 1.7946 -1.0161 17370TIP3 H2 8685 10.596 3.007 12.369 -1.1275 0.4543 0.9121 17371TIP3 OH2 8686 10.305 10.417 9.875 0.4300 0.2700 -0.2267 17371TIP3 H1 8687 10.244 10.461 9.815 0.1600 -0.8932 -0.8370 17371TIP3 H2 8688 10.282 10.451 9.961 -1.1019 -0.1519 -0.4393 17372TIP3 OH2 8689 11.058 11.267 2.767 0.4516 0.2405 -0.2552 17372TIP3 H1 8690 10.976 11.286 2.722 -0.3004 0.4676 1.1430 17372TIP3 H2 8691 11.036 11.273 2.860 1.5850 -1.6762 0.1934 17373TIP3 OH2 8692 1.828 2.897 3.712 0.2402 0.1479 -0.2964 17373TIP3 H1 8693 1.760 2.961 3.690 -1.3115 -1.0122 0.8431 17373TIP3 H2 8694 1.804 2.819 3.662 -1.1687 -1.2877 2.3727 17374TIP3 OH2 8695 8.494 1.130 1.249 0.1087 0.0337 -0.2290 17374TIP3 H1 8696 8.410 1.099 1.216 -1.0797 1.2711 1.4657 17374TIP3 H2 8697 8.521 1.198 1.186 -0.0797 -0.4329 -0.8255 17375TIP3 OH2 8698 0.674 2.337 8.622 -0.4377 0.4729 -0.7252 17375TIP3 H1 8699 0.728 2.410 8.592 -0.0922 0.4829 -0.0779 17375TIP3 H2 8700 0.723 2.298 8.694 -1.2189 0.3913 -0.2252 17376TIP3 OH2 8701 11.641 4.436 3.907 0.3807 0.1313 -0.3866 17376TIP3 H1 8702 11.628 4.360 3.849 1.2240 -1.3841 1.3124 17376TIP3 H2 8703 11.552 4.468 3.925 0.0968 1.0632 -2.9299 17377TIP3 OH2 8704 4.525 7.724 9.163 -0.1271 -0.0848 0.2088 17377TIP3 H1 8705 4.553 7.651 9.218 -1.0418 -1.1246 -0.6652 17377TIP3 H2 8706 4.512 7.685 9.076 1.1831 1.4844 -0.7612 17378TIP3 OH2 8707 8.374 1.709 4.074 -0.2539 0.5903 -0.5046 17378TIP3 H1 8708 8.388 1.625 4.031 0.1722 0.6980 -0.5869 17378TIP3 H2 8709 8.287 1.702 4.114 0.5850 -0.6700 1.2619 17379TIP3 OH2 8710 1.287 10.982 9.908 -0.1326 -0.0293 0.4084 17379TIP3 H1 8711 1.259 10.893 9.886 0.1107 0.3555 -1.6915 17379TIP3 H2 8712 1.383 10.979 9.902 0.0876 -0.2210 2.9758 17380TIP3 OH2 8713 2.035 6.283 11.596 0.1206 0.2063 -0.4862 17380TIP3 H1 8714 1.970 6.353 11.591 0.7493 0.9695 1.2409 17380TIP3 H2 8715 2.093 6.309 11.667 2.3214 -0.4886 -1.9265 17381TIP3 OH2 8716 4.739 8.554 0.405 0.2974 -0.0572 -0.4646 17381TIP3 H1 8717 4.821 8.602 0.418 0.0177 0.7973 -1.5904 17381TIP3 H2 8718 4.729 8.550 0.309 -1.2173 0.3189 -0.3530 17382TIP3 OH2 8719 4.137 0.999 9.969 0.1297 0.1406 0.2416 17382TIP3 H1 8720 4.135 0.938 9.895 0.8351 -0.5112 0.7404 17382TIP3 H2 8721 4.046 1.005 9.998 -0.1450 0.3677 -0.6477 17383TIP3 OH2 8722 6.245 2.803 0.319 -0.2198 -0.3790 -0.3758 17383TIP3 H1 8723 6.324 2.856 0.307 0.5657 -0.6674 2.5998 17383TIP3 H2 8724 6.276 2.724 0.364 -2.1013 -0.8821 0.1154 17384TIP3 OH2 8725 7.943 1.328 -0.006 -0.0766 0.1568 0.2087 17384TIP3 H1 8726 7.864 1.382 -0.007 -0.3950 -0.2799 0.7017 17384TIP3 H2 8727 7.960 1.312 0.087 0.6342 0.3002 0.1087 17385TIP3 OH2 8728 9.002 5.595 0.618 -0.3565 0.1535 -0.1738 17385TIP3 H1 8729 8.914 5.578 0.651 -1.1716 0.0891 -2.2520 17385TIP3 H2 8730 9.029 5.512 0.579 0.8287 0.0464 0.8199 17386TIP3 OH2 8731 0.392 7.547 9.734 -0.2825 -0.0791 -0.4013 17386TIP3 H1 8732 0.480 7.561 9.699 1.5756 -1.1039 3.3675 17386TIP3 H2 8733 0.406 7.518 9.824 -4.5491 1.1595 0.8957 17387TIP3 OH2 8734 10.225 0.715 0.989 0.3122 0.5573 0.1832 17387TIP3 H1 8735 10.253 0.748 0.904 -3.0064 1.8271 -0.5550 17387TIP3 H2 8736 10.198 0.793 1.037 0.2096 -0.3512 1.6679 17388TIP3 OH2 8737 4.513 7.471 13.255 -0.0522 0.0760 -0.3428 17388TIP3 H1 8738 4.603 7.446 13.235 -0.4865 -2.9800 1.0920 17388TIP3 H2 8739 4.463 7.446 13.177 -0.0649 -0.9546 -0.0101 17389TIP3 OH2 8740 2.285 7.715 8.778 -0.0149 -0.0339 -0.3995 17389TIP3 H1 8741 2.249 7.780 8.717 -0.4293 -0.5167 -0.6776 17389TIP3 H2 8742 2.338 7.658 8.723 1.2111 0.6777 0.0114 17390TIP3 OH2 8743 5.065 8.430 11.674 0.6763 -0.2494 0.2867 17390TIP3 H1 8744 5.028 8.380 11.746 0.6912 -0.8416 -0.1070 17390TIP3 H2 8745 4.996 8.494 11.651 1.2285 0.9225 1.7410 17391TIP3 OH2 8746 4.544 0.429 1.194 0.3259 0.1033 -0.2618 17391TIP3 H1 8747 4.516 0.465 1.278 0.5770 1.7679 -0.8728 17391TIP3 H2 8748 4.489 0.471 1.129 1.4647 0.3433 -1.1107 17392TIP3 OH2 8749 1.698 0.878 3.605 0.0047 -0.6929 0.0822 17392TIP3 H1 8750 1.716 0.973 3.602 -2.2356 -0.2327 -0.2202 17392TIP3 H2 8751 1.742 0.844 3.528 1.8134 -0.1173 0.7995 17393TIP3 OH2 8752 7.315 3.278 1.999 0.3503 -0.0589 0.1019 17393TIP3 H1 8753 7.386 3.242 1.947 0.7161 0.9452 -0.1097 17393TIP3 H2 8754 7.240 3.281 1.939 0.7807 1.1342 -0.4105 17394TIP3 OH2 8755 5.777 0.062 12.366 -0.1177 -0.4861 0.1668 17394TIP3 H1 8756 5.735 0.048 12.450 -1.8150 -0.2563 -0.5959 17394TIP3 H2 8757 5.752 -0.014 12.313 -0.2062 0.0207 -0.5450 17395TIP3 OH2 8758 3.286 10.684 12.896 0.1566 0.1213 1.0115 17395TIP3 H1 8759 3.351 10.621 12.928 -0.3594 0.1264 2.1210 17395TIP3 H2 8760 3.219 10.687 12.965 -1.6048 -0.6952 -0.5764 17396TIP3 OH2 8761 6.923 2.766 12.854 0.0236 -0.5629 -0.1292 17396TIP3 H1 8762 6.943 2.835 12.917 -1.6686 1.1005 -1.3190 17396TIP3 H2 8763 6.982 2.782 12.781 1.6019 -2.1634 0.7177 17397TIP3 OH2 8764 0.638 10.057 9.808 0.2466 -0.0824 0.3168 17397TIP3 H1 8765 0.565 9.997 9.794 0.4073 -0.8378 2.3065 17397TIP3 H2 8766 0.607 10.142 9.776 -0.9628 -0.6930 -0.1688 17398TIP3 OH2 8767 10.017 2.319 1.461 -0.2741 -0.7370 -0.0114 17398TIP3 H1 8768 9.932 2.308 1.417 -0.6520 1.4155 0.0889 17398TIP3 H2 8769 10.077 2.342 1.391 -0.5344 1.0899 0.3164 17399TIP3 OH2 8770 2.896 5.554 11.264 0.4409 0.4108 -0.2443 17399TIP3 H1 8771 2.981 5.597 11.251 0.1183 0.4065 -2.6851 17399TIP3 H2 8772 2.855 5.554 11.178 -0.8159 -2.2497 0.2669 17400TIP3 OH2 8773 4.344 9.646 4.357 -0.3693 0.3048 -0.4528 17400TIP3 H1 8774 4.405 9.605 4.296 -0.1165 0.1470 -0.1008 17400TIP3 H2 8775 4.320 9.575 4.417 -0.0019 0.6400 0.1016 17401TIP3 OH2 8776 5.587 1.224 3.789 -0.6425 -0.4376 -1.0449 17401TIP3 H1 8777 5.659 1.287 3.792 -0.4287 -0.6968 -0.4284 17401TIP3 H2 8778 5.629 1.140 3.809 -1.4563 -0.2775 1.7090 17402TIP3 OH2 8779 10.799 9.222 9.090 -0.1018 -0.1499 0.2560 17402TIP3 H1 8780 10.873 9.166 9.067 0.6215 0.1391 1.7588 17402TIP3 H2 8781 10.750 9.172 9.156 0.0372 0.5754 0.9296 17403TIP3 OH2 8782 6.067 2.674 11.430 0.4601 -0.4983 -0.4411 17403TIP3 H1 8783 6.052 2.580 11.423 0.7476 -0.6307 0.4834 17403TIP3 H2 8784 5.981 2.713 11.419 0.1820 -0.9399 0.1086 17404TIP3 OH2 8785 6.030 3.428 3.370 0.0359 0.2583 0.0191 17404TIP3 H1 8786 5.954 3.370 3.368 0.3759 -0.1793 -1.0603 17404TIP3 H2 8787 5.997 3.512 3.337 -0.0790 0.1955 -0.0265 17405TIP3 OH2 8788 0.008 9.971 1.917 0.1121 0.5389 -0.1888 17405TIP3 H1 8789 0.075 9.932 1.973 -0.4191 0.9921 0.7846 17405TIP3 H2 8790 -0.006 10.059 1.952 -0.7013 0.5958 -0.6170 17406TIP3 OH2 8791 2.768 9.748 1.134 -0.0543 0.4234 -0.0156 17406TIP3 H1 8792 2.789 9.834 1.169 -1.1795 0.3280 0.9413 17406TIP3 H2 8793 2.840 9.692 1.163 -0.1166 0.7094 0.7027 17407TIP3 OH2 8794 8.035 10.911 12.302 -0.9498 -0.3610 0.1256 17407TIP3 H1 8795 8.019 10.824 12.338 1.5226 -1.2466 -0.7113 17407TIP3 H2 8796 8.130 10.920 12.303 -1.1263 2.4157 0.2947 17408TIP3 OH2 8797 10.153 0.621 9.269 -0.6107 0.2562 -0.0900 17408TIP3 H1 8798 10.088 0.583 9.328 0.0715 -0.2353 0.3739 17408TIP3 H2 8799 10.119 0.606 9.182 -0.7617 -0.6989 0.1209 17409TIP3 OH2 8800 3.638 0.231 1.109 0.4301 -0.4240 -0.5753 17409TIP3 H1 8801 3.583 0.154 1.101 1.4941 -1.5469 1.8426 17409TIP3 H2 8802 3.581 0.299 1.144 0.6050 -1.9221 3.1572 17410TIP3 OH2 8803 3.843 2.913 0.792 -0.2781 0.0017 0.7152 17410TIP3 H1 8804 3.779 2.922 0.863 1.1732 -0.8168 2.2050 17410TIP3 H2 8805 3.814 2.835 0.744 1.1123 -2.2022 3.1798 17411TIP3 OH2 8806 6.113 9.797 1.753 0.4832 0.5100 0.1038 17411TIP3 H1 8807 6.113 9.890 1.777 -1.0868 0.2804 1.1776 17411TIP3 H2 8808 6.203 9.768 1.769 0.5502 1.4248 1.5597 17412TIP3 OH2 8809 2.978 2.630 4.877 0.7764 0.2705 -0.4604 17412TIP3 H1 8810 3.068 2.606 4.856 1.2439 1.6688 -0.2059 17412TIP3 H2 8811 2.925 2.556 4.848 2.1081 -1.0948 0.4753 17413TIP3 OH2 8812 9.665 0.696 10.731 0.0327 -0.4724 -0.3505 17413TIP3 H1 8813 9.699 0.713 10.643 0.7925 -1.6622 -0.3072 17413TIP3 H2 8814 9.710 0.760 10.787 0.4785 -0.5326 -0.6390 17414TIP3 OH2 8815 4.449 6.461 1.861 -0.2826 -0.0064 0.5638 17414TIP3 H1 8816 4.440 6.483 1.954 0.4418 -0.2523 0.7056 17414TIP3 H2 8817 4.378 6.400 1.843 0.7454 -1.5654 1.4992 17415TIP3 OH2 8818 2.899 9.710 0.286 0.2494 -0.0324 -0.1430 17415TIP3 H1 8819 2.932 9.785 0.335 3.0791 -1.0979 -0.2291 17415TIP3 H2 8820 2.921 9.634 0.341 -0.7299 -0.9567 -0.9765 17416TIP3 OH2 8821 1.080 1.534 11.549 0.5225 0.2006 0.0255 17416TIP3 H1 8822 1.025 1.556 11.475 1.0178 3.8364 0.5510 17416TIP3 H2 8823 1.170 1.550 11.519 0.7999 0.7096 1.0459 17417TIP3 OH2 8824 7.198 1.627 0.353 0.1047 -0.4494 -0.5664 17417TIP3 H1 8825 7.213 1.604 0.262 1.5615 -1.0098 -0.2116 17417TIP3 H2 8826 7.261 1.574 0.402 -2.2229 -2.0164 1.0034 17418TIP3 OH2 8827 1.865 9.127 12.584 0.4321 0.4769 0.6751 17418TIP3 H1 8828 1.911 9.070 12.523 -0.2283 -0.2637 0.8462 17418TIP3 H2 8829 1.774 9.126 12.553 0.2310 0.6580 1.2493 17419TIP3 OH2 8830 0.165 11.258 10.536 0.0744 0.2682 0.2127 17419TIP3 H1 8831 0.258 11.233 10.541 -0.3815 -1.6444 0.0932 17419TIP3 H2 8832 0.157 11.333 10.594 1.4763 -0.2888 1.1909 17420TIP3 OH2 8833 4.890 0.292 2.712 -0.3554 0.0485 0.1448 17420TIP3 H1 8834 4.933 0.247 2.640 2.9101 1.7053 0.8423 17420TIP3 H2 8835 4.798 0.266 2.706 0.0943 -1.2549 -3.4818 17421TIP3 OH2 8836 9.331 5.254 9.188 0.1066 0.3394 0.1690 17421TIP3 H1 8837 9.237 5.255 9.207 0.0336 -1.8684 0.1506 17421TIP3 H2 8838 9.338 5.294 9.101 -0.9610 -0.4667 -0.3158 17422TIP3 OH2 8839 3.667 9.732 12.096 -0.2389 0.1932 -0.5292 17422TIP3 H1 8840 3.757 9.757 12.112 -0.5409 0.3491 1.0345 17422TIP3 H2 8841 3.627 9.810 12.057 -0.0424 0.5902 0.0563 17423TIP3 OH2 8842 6.064 3.057 4.438 -0.5385 -0.2647 0.4549 17423TIP3 H1 8843 5.997 3.124 4.433 -0.6822 -0.4889 -2.1629 17423TIP3 H2 8844 6.018 2.976 4.414 0.3085 -0.6965 0.2558 17424TIP3 OH2 8845 1.243 1.457 10.569 -0.6394 -0.6890 -0.4231 17424TIP3 H1 8846 1.326 1.504 10.564 -0.7289 -0.3397 1.1159 17424TIP3 H2 8847 1.262 1.371 10.531 0.1728 -0.3005 -0.9261 17425TIP3 OH2 8848 3.334 6.330 0.120 0.0995 -0.5050 0.4062 17425TIP3 H1 8849 3.341 6.341 0.025 -0.6498 -0.2472 0.3711 17425TIP3 H2 8850 3.395 6.394 0.156 0.0152 -0.2476 0.1018 17426TIP3 OH2 8851 1.806 7.110 12.114 0.4969 -0.3278 -0.3811 17426TIP3 H1 8852 1.832 7.017 12.111 0.0001 -0.4594 -0.8523 17426TIP3 H2 8853 1.863 7.149 12.179 -0.4334 -1.3237 1.0877 17427TIP3 OH2 8854 4.646 5.484 12.697 0.8588 -0.0136 -0.4951 17427TIP3 H1 8855 4.587 5.410 12.705 1.9354 -0.7642 0.8103 17427TIP3 H2 8856 4.709 5.458 12.630 0.0521 0.5898 -1.5288 17428TIP3 OH2 8857 9.355 0.870 12.940 0.6027 0.7475 0.0186 17428TIP3 H1 8858 9.339 0.778 12.957 0.0299 0.6846 -0.8108 17428TIP3 H2 8859 9.371 0.908 13.027 -1.2150 0.2543 0.6210 17429TIP3 OH2 8860 6.598 4.340 13.236 -0.2649 0.6113 -0.1481 17429TIP3 H1 8861 6.588 4.435 13.238 -0.0477 0.6379 -0.2418 17429TIP3 H2 8862 6.691 4.325 13.253 0.7876 0.6445 -4.5823 17430TIP3 OH2 8863 0.672 3.383 0.870 -0.8352 0.3788 0.1632 17430TIP3 H1 8864 0.742 3.349 0.815 -0.2115 1.5818 0.1767 17430TIP3 H2 8865 0.613 3.309 0.883 -0.3496 -0.2515 -1.0884 17431TIP3 OH2 8866 6.262 4.985 0.778 0.4341 0.1362 0.5052 17431TIP3 H1 8867 6.310 4.923 0.834 0.6078 1.3122 1.7116 17431TIP3 H2 8868 6.171 4.977 0.807 0.6880 1.5906 1.8458 17432TIP3 OH2 8869 2.700 8.033 1.325 0.0461 0.8262 0.3020 17432TIP3 H1 8870 2.637 8.023 1.396 0.4613 -0.7367 0.4850 17432TIP3 H2 8871 2.649 8.068 1.252 -0.9861 -0.1035 0.5520 17433TIP3 OH2 8872 2.864 1.392 5.252 -0.0716 0.5183 0.5009 17433TIP3 H1 8873 2.953 1.360 5.270 -0.3796 0.2271 1.6311 17433TIP3 H2 8874 2.807 1.323 5.286 -0.7390 0.4814 -0.6585 17434TIP3 OH2 8875 5.661 1.956 4.431 -0.0033 0.6220 0.5434 17434TIP3 H1 8876 5.648 1.891 4.500 -1.3222 -1.1023 -1.1985 17434TIP3 H2 8877 5.665 2.040 4.477 -0.8997 -0.4393 2.6952 17435TIP3 OH2 8878 11.268 6.743 1.496 -0.1976 0.3731 -0.3122 17435TIP3 H1 8879 11.340 6.775 1.550 -1.6559 -0.1065 2.0644 17435TIP3 H2 8880 11.197 6.726 1.558 -0.9114 -3.4524 -1.9241 17436TIP3 OH2 8881 2.573 0.803 0.974 0.0035 -0.3780 0.3089 17436TIP3 H1 8882 2.508 0.843 0.916 -0.7556 -0.7608 0.8767 17436TIP3 H2 8883 2.644 0.775 0.916 1.2104 2.9241 0.0052 17437TIP3 OH2 8884 9.263 8.243 12.924 -0.3409 0.2820 0.1589 17437TIP3 H1 8885 9.321 8.248 12.848 0.4902 -0.3259 0.7325 17437TIP3 H2 8886 9.226 8.154 12.919 -1.1819 0.6450 -0.1696 17438TIP3 OH2 8887 6.663 1.966 9.077 -0.1039 -0.0160 0.5501 17438TIP3 H1 8888 6.575 2.001 9.091 -0.4214 -0.1103 -0.9734 17438TIP3 H2 8889 6.708 1.977 9.161 -2.2566 -2.0564 2.1007 17439TIP3 OH2 8890 1.671 1.975 0.911 -0.2854 0.0885 -0.7727 17439TIP3 H1 8891 1.588 1.949 0.870 0.0472 0.3910 -1.6592 17439TIP3 H2 8892 1.661 2.068 0.929 -0.2058 0.0818 -0.6910 17440TIP3 OH2 8893 5.624 6.387 9.664 -0.3875 0.0562 -0.3653 17440TIP3 H1 8894 5.602 6.474 9.696 0.2216 0.0938 -0.0381 17440TIP3 H2 8895 5.636 6.334 9.743 0.9100 0.0974 -0.5220 17441TIP3 OH2 8896 8.536 11.142 0.453 0.5168 0.0219 -0.0425 17441TIP3 H1 8897 8.450 11.160 0.489 0.5200 -0.2034 0.0857 17441TIP3 H2 8898 8.586 11.222 0.468 0.2921 0.1992 -0.2364 17442TIP3 OH2 8899 7.006 5.564 3.456 -0.7420 -0.2719 -0.3153 17442TIP3 H1 8900 7.068 5.588 3.525 -0.8899 0.1006 -0.3077 17442TIP3 H2 8901 7.020 5.629 3.387 -1.5446 0.1972 -0.0516 17443TIP3 OH2 8902 8.771 1.825 2.397 0.2524 -0.7508 0.3093 17443TIP3 H1 8903 8.736 1.904 2.437 0.7618 -0.7330 0.7256 17443TIP3 H2 8904 8.697 1.765 2.392 -0.6417 0.4174 -1.7848 17444TIP3 OH2 8905 5.269 6.955 4.043 -0.0668 -0.0857 -0.3062 17444TIP3 H1 8906 5.256 6.866 4.077 1.2418 0.1683 0.9922 17444TIP3 H2 8907 5.311 6.942 3.958 2.0532 -0.7741 0.7578 17445TIP3 OH2 8908 0.534 1.676 11.816 0.1250 0.3898 -0.2778 17445TIP3 H1 8909 0.527 1.698 11.909 1.2445 -1.5915 0.3366 17445TIP3 H2 8910 0.627 1.658 11.802 0.2166 1.9804 -2.1513 17446TIP3 OH2 8911 7.490 5.683 4.013 -0.2250 -0.2923 0.1462 17446TIP3 H1 8912 7.451 5.701 4.099 -0.9092 -2.3180 0.2980 17446TIP3 H2 8913 7.489 5.588 4.005 0.4377 -0.1762 -1.8434 17447TIP3 OH2 8914 8.969 2.092 11.513 -0.4654 0.3329 0.3028 17447TIP3 H1 8915 9.024 2.122 11.441 -1.0295 -0.8580 -0.6446 17447TIP3 H2 8916 8.881 2.090 11.476 -0.9638 0.9253 1.4084 17448TIP3 OH2 8917 9.218 6.213 12.267 0.9605 0.3532 -0.1436 17448TIP3 H1 8918 9.302 6.227 12.223 0.9746 -0.4023 -0.3575 17448TIP3 H2 8919 9.198 6.298 12.306 1.0338 1.0083 -1.4569 17449TIP3 OH2 8920 9.303 11.547 2.367 0.2054 0.0681 0.4694 17449TIP3 H1 8921 9.285 11.639 2.384 1.0372 0.1601 0.9037 17449TIP3 H2 8922 9.380 11.527 2.420 -0.2636 -1.0073 0.7817 17450TIP3 OH2 8923 4.924 5.560 11.017 0.1489 0.2512 -0.1655 17450TIP3 H1 8924 4.864 5.536 11.088 -2.0939 -0.6300 -2.2324 17450TIP3 H2 8925 4.939 5.478 10.970 0.5867 1.0219 -1.4111 17451TIP3 OH2 8926 9.719 11.053 12.508 -0.0130 -0.1300 0.0796 17451TIP3 H1 8927 9.800 11.050 12.456 0.2881 0.3094 0.5095 17451TIP3 H2 8928 9.650 11.067 12.443 -0.0213 -2.5889 -0.5496 17452TIP3 OH2 8929 2.042 2.253 11.701 -0.5039 1.5250 0.1517 17452TIP3 H1 8930 2.121 2.223 11.656 -1.2025 -1.5063 0.6919 17452TIP3 H2 8931 1.991 2.297 11.634 0.2910 0.7712 -0.9960 17453TIP3 OH2 8932 2.556 5.834 12.270 -0.1298 0.4114 0.7652 17453TIP3 H1 8933 2.603 5.751 12.280 -1.3877 -0.7513 -1.9709 17453TIP3 H2 8934 2.485 5.829 12.335 -0.5397 -0.9648 0.2547 17454TIP3 OH2 8935 8.254 8.050 1.210 0.3559 -0.3829 -0.3923 17454TIP3 H1 8936 8.303 8.050 1.128 -0.6575 -1.5143 -1.0306 17454TIP3 H2 8937 8.319 8.024 1.276 1.3744 1.3164 -0.6703 17455TIP3 OH2 8938 2.320 6.579 12.129 0.3458 0.5618 0.1257 17455TIP3 H1 8939 2.356 6.667 12.137 -1.6380 1.5642 -1.2887 17455TIP3 H2 8940 2.251 6.574 12.194 0.9290 -0.2537 0.7113 17456TIP3 OH2 8941 9.014 10.051 3.900 -0.1179 0.1890 -0.1739 17456TIP3 H1 8942 9.072 10.100 3.841 0.5195 -0.7948 -0.3943 17456TIP3 H2 8943 9.042 10.075 3.988 0.8622 -0.5268 -0.2784 17457TIP3 OH2 8944 7.424 2.544 4.134 0.1948 -0.4851 -0.2301 17457TIP3 H1 8945 7.340 2.544 4.089 0.1784 -0.4633 -0.1996 17457TIP3 H2 8946 7.415 2.480 4.204 -0.6062 1.1683 1.2721 17458TIP3 OH2 8947 5.274 3.416 3.802 0.3244 -0.1913 -0.5449 17458TIP3 H1 8948 5.250 3.436 3.892 0.2542 -0.4605 -0.5013 17458TIP3 H2 8949 5.197 3.442 3.751 0.6721 0.7088 -0.6212 17459TIP3 OH2 8950 7.536 0.840 11.639 0.3713 -0.4121 1.0793 17459TIP3 H1 8951 7.631 0.843 11.649 0.4231 -1.7057 1.1544 17459TIP3 H2 8952 7.510 0.757 11.681 -0.8539 0.1951 1.5725 17460TIP3 OH2 8953 4.719 10.095 13.074 0.0882 0.3596 -0.2345 17460TIP3 H1 8954 4.754 10.036 13.006 -2.2239 -0.7841 -0.5325 17460TIP3 H2 8955 4.678 10.166 13.025 2.0767 1.8063 0.1131 17461TIP3 OH2 8956 5.899 1.881 4.319 -0.1957 0.2134 0.2186 17461TIP3 H1 8957 5.819 1.915 4.359 0.7879 1.0796 1.5347 17461TIP3 H2 8958 5.915 1.938 4.244 -1.0045 -0.2181 -0.3047 17462TIP3 OH2 8959 6.846 10.834 13.219 0.1241 0.1291 0.1050 17462TIP3 H1 8960 6.832 10.740 13.232 -1.5273 0.8092 5.4127 17462TIP3 H2 8961 6.758 10.869 13.205 0.2841 1.1717 1.5516 17463TIP3 OH2 8962 10.713 5.898 9.690 -0.5607 0.4422 0.7334 17463TIP3 H1 8963 10.793 5.863 9.730 -0.9800 -1.4039 0.0623 17463TIP3 H2 8964 10.655 5.822 9.683 -1.7026 1.3838 -0.4266 17464TIP3 OH2 8965 8.698 1.794 1.962 0.1430 -0.1979 1.0091 17464TIP3 H1 8966 8.640 1.793 2.039 -0.7429 3.0209 0.5188 17464TIP3 H2 8967 8.640 1.771 1.889 0.1372 0.2573 0.8696 17465TIP3 OH2 8968 5.480 3.122 12.217 -0.8921 -0.0575 0.0211 17465TIP3 H1 8969 5.387 3.128 12.240 -0.3057 0.0827 2.6351 17465TIP3 H2 8970 5.524 3.103 12.299 1.3034 -1.5212 -1.3910 17466TIP3 OH2 8971 0.196 5.538 0.648 0.6061 0.1565 0.1095 17466TIP3 H1 8972 0.273 5.573 0.693 1.0138 -0.7701 0.1609 17466TIP3 H2 8973 0.225 5.522 0.558 0.1766 0.7600 -0.1390 17467TIP3 OH2 8974 5.546 10.830 2.334 0.1394 -0.2893 0.3401 17467TIP3 H1 8975 5.639 10.817 2.353 -0.2179 -1.8342 1.2109 17467TIP3 H2 8976 5.509 10.742 2.333 -1.2377 0.2682 -0.4725 17468TIP3 OH2 8977 7.704 8.922 12.892 0.2413 0.2380 0.1762 17468TIP3 H1 8978 7.796 8.947 12.905 0.4087 -0.6039 0.6595 17468TIP3 H2 8979 7.654 8.992 12.934 0.5863 1.6960 -1.6900 17469TIP3 OH2 8980 2.633 11.018 2.913 0.7102 -0.2835 0.1456 17469TIP3 H1 8981 2.630 11.107 2.950 0.0964 -1.0149 1.9972 17469TIP3 H2 8982 2.726 10.995 2.915 1.0708 0.8412 -1.7844 17470TIP3 OH2 8983 7.493 10.282 3.469 -0.1855 -0.0491 -0.1797 17470TIP3 H1 8984 7.506 10.377 3.471 0.0566 -0.0846 1.2372 17470TIP3 H2 8985 7.458 10.261 3.555 0.8468 -1.3817 -0.0530 17471TIP3 OH2 8986 3.967 1.477 2.050 -0.4220 0.6193 -0.0673 17471TIP3 H1 8987 3.973 1.522 1.966 -0.6012 2.4537 0.8741 17471TIP3 H2 8988 3.892 1.516 2.094 -0.1273 -0.0730 1.1055 17472TIP3 OH2 8989 8.774 3.871 11.678 0.0842 -0.4028 -0.1920 17472TIP3 H1 8990 8.840 3.855 11.610 0.6069 0.1478 0.1736 17472TIP3 H2 8991 8.824 3.907 11.751 -0.6659 0.2973 -0.0157 17473TIP3 OH2 8992 3.388 4.270 12.333 -0.2365 0.1187 -0.5956 17473TIP3 H1 8993 3.479 4.249 12.355 0.7489 1.5015 -2.9810 17473TIP3 H2 8994 3.362 4.202 12.271 -0.2588 0.6220 -1.1457 17474TIP3 OH2 8995 5.769 10.021 2.637 -0.1191 -1.1874 0.1260 17474TIP3 H1 8996 5.771 10.008 2.542 1.5209 0.1407 -0.0893 17474TIP3 H2 8997 5.839 9.965 2.670 0.9238 0.0934 0.2149 17475TIP3 OH2 8998 3.833 11.492 9.768 -0.1251 -0.7203 0.2686 17475TIP3 H1 8999 3.846 11.508 9.861 2.0669 0.3722 -0.1507 17475TIP3 H2 9000 3.872 11.405 9.753 1.9725 0.1997 -0.0091 17476TIP3 OH2 9001 1.571 11.334 11.758 0.0162 0.1336 0.0521 17476TIP3 H1 9002 1.586 11.326 11.664 -0.0689 -0.5061 0.0908 17476TIP3 H2 9003 1.476 11.349 11.767 0.0616 0.4391 0.0222 17477TIP3 OH2 9004 2.606 4.567 0.930 0.1125 0.4318 -0.0597 17477TIP3 H1 9005 2.561 4.652 0.931 0.1013 0.4376 -0.7635 17477TIP3 H2 9006 2.692 4.586 0.966 0.8192 1.1687 -2.0021 17478TIP3 OH2 9007 8.336 0.783 12.822 0.5518 0.2051 1.2545 17478TIP3 H1 9008 8.340 0.864 12.873 -0.7228 1.4669 -0.5264 17478TIP3 H2 9009 8.425 0.747 12.826 1.5970 2.5687 0.7677 17479TIP3 OH2 9010 9.785 4.024 11.596 0.5670 -0.5322 0.2355 17479TIP3 H1 9011 9.806 3.997 11.685 -2.9648 -0.3105 1.2878 17479TIP3 H2 9012 9.829 4.109 11.586 0.3519 -0.1552 2.1023 17480TIP3 OH2 9013 1.907 8.803 2.636 0.3135 -0.2247 -0.1908 17480TIP3 H1 9014 1.964 8.762 2.700 -1.1913 -0.8676 0.8068 17480TIP3 H2 9015 1.952 8.884 2.610 1.2119 -0.2407 1.2528 17481TIP3 OH2 9016 10.883 0.856 11.980 -0.0080 -0.2668 0.6126 17481TIP3 H1 9017 10.922 0.836 11.895 -3.1111 2.6578 -1.8243 17481TIP3 H2 9018 10.841 0.774 12.007 -0.3044 -0.9153 -1.5772 17482TIP3 OH2 9019 4.668 0.099 4.163 0.2730 -0.1404 0.3602 17482TIP3 H1 9020 4.646 0.124 4.253 -0.8458 2.0296 -0.4371 17482TIP3 H2 9021 4.700 0.009 4.170 -0.2699 -0.2143 2.8482 17483TIP3 OH2 9022 5.634 0.145 3.429 0.5350 0.1752 -0.2103 17483TIP3 H1 9023 5.605 0.236 3.437 -0.6716 -0.3481 2.1086 17483TIP3 H2 9024 5.555 0.098 3.402 1.0460 -0.2659 -0.9460 17484TIP3 OH2 9025 2.589 3.532 12.796 -0.1633 0.4989 0.1707 17484TIP3 H1 9026 2.578 3.576 12.880 -1.5026 -0.9041 0.7854 17484TIP3 H2 9027 2.553 3.593 12.731 2.1201 2.1893 0.3691 17485TIP3 OH2 9028 7.107 11.562 0.044 0.4544 0.2019 -0.2436 17485TIP3 H1 9029 7.064 11.481 0.070 0.0570 0.0416 -1.3405 17485TIP3 H2 9030 7.099 11.619 0.121 1.3017 -0.9989 0.7661 17486TIP3 OH2 9031 1.033 8.506 2.675 -0.2122 -0.3712 -0.2088 17486TIP3 H1 9032 1.071 8.436 2.728 -0.3764 -0.7376 -0.5617 17486TIP3 H2 9033 0.944 8.516 2.709 -0.2323 -0.4283 -0.2432 17487TIP3 OH2 9034 2.659 3.378 13.338 0.3938 -0.0606 -0.1067 17487TIP3 H1 9035 2.705 3.456 13.307 -0.7029 1.2526 1.4061 17487TIP3 H2 9036 2.574 3.381 13.295 0.9222 -1.3686 -1.3183 17488TIP3 OH2 9037 3.171 9.848 10.999 -0.3136 0.8769 -0.1874 17488TIP3 H1 9038 3.253 9.863 11.047 -0.3845 -0.5067 0.3984 17488TIP3 H2 9039 3.158 9.929 10.949 1.9739 0.7653 -1.1137 17489TIP3 OH2 9040 9.337 1.402 0.617 0.0950 0.1264 -0.4031 17489TIP3 H1 9041 9.269 1.414 0.683 2.1743 -0.1791 1.9510 17489TIP3 H2 9042 9.383 1.323 0.644 3.5409 2.1252 0.2913 17490TIP3 OH2 9043 1.825 1.421 12.371 -0.2394 -0.7218 -0.0372 17490TIP3 H1 9044 1.798 1.330 12.383 0.5293 -1.0729 -0.8501 17490TIP3 H2 9045 1.917 1.423 12.399 0.5871 -0.8334 -2.4565 17491TIP3 OH2 9046 5.823 4.499 0.862 -0.5287 0.3907 -0.7718 17491TIP3 H1 9047 5.871 4.561 0.917 -2.3673 1.6866 -0.5290 17491TIP3 H2 9048 5.747 4.474 0.914 0.0571 -1.9856 -0.9445 17492TIP3 OH2 9049 2.398 4.218 0.061 -0.1325 0.0167 0.2187 17492TIP3 H1 9050 2.317 4.268 0.069 0.5951 1.3535 -0.5876 17492TIP3 H2 9051 2.452 4.248 0.134 0.7401 1.2789 -0.9101 17493TIP3 OH2 9052 6.881 -0.010 3.849 -0.2113 -0.4867 0.2468 17493TIP3 H1 9053 6.837 0.013 3.930 0.7534 1.0787 0.3778 17493TIP3 H2 9054 6.824 0.026 3.780 -0.4591 -0.8080 0.2826 17494TIP3 OH2 9055 6.082 9.097 1.457 -0.1040 0.1444 -0.4690 17494TIP3 H1 9056 6.054 9.128 1.371 0.1197 -0.4030 -0.7477 17494TIP3 H2 9057 6.151 9.032 1.438 0.3205 0.4046 0.1416 17495TIP3 OH2 9058 9.311 9.719 2.727 -0.0866 0.0665 -0.4790 17495TIP3 H1 9059 9.374 9.651 2.751 -0.2616 0.0635 -0.0052 17495TIP3 H2 9060 9.353 9.801 2.755 -1.3638 -0.1073 2.3444 17496TIP3 OH2 9061 4.159 9.849 11.660 0.1259 0.5327 -0.4307 17496TIP3 H1 9062 4.171 9.781 11.593 1.1506 -0.3583 0.6149 17496TIP3 H2 9063 4.106 9.806 11.728 0.5209 0.8812 0.1000 17497TIP3 OH2 9064 4.703 3.328 1.636 -0.1667 -0.3466 0.9009 17497TIP3 H1 9065 4.628 3.376 1.602 -0.7619 -1.9206 -0.1261 17497TIP3 H2 9066 4.778 3.385 1.619 -1.0409 1.0085 1.4478 17498TIP3 OH2 9067 4.771 0.984 13.617 0.1418 -0.6669 0.0522 17498TIP3 H1 9068 4.843 0.985 13.680 -0.2333 -0.6493 0.4927 17498TIP3 H2 9069 4.811 1.005 13.533 0.7716 -1.4068 0.1559 17499TIP3 OH2 9070 1.263 4.480 4.560 0.2992 0.2965 0.3652 17499TIP3 H1 9071 1.305 4.396 4.573 1.5085 1.1050 2.0129 17499TIP3 H2 9072 1.298 4.512 4.476 -0.2665 -0.8453 -0.3328 17500TIP3 OH2 9073 7.555 5.979 0.278 -0.2530 0.3276 0.9819 17500TIP3 H1 9074 7.537 6.073 0.278 0.2470 0.4543 2.2937 17500TIP3 H2 9075 7.618 5.967 0.207 -0.8164 0.8744 0.3804 17501TIP3 OH2 9076 1.896 7.449 3.858 0.4636 0.2669 -0.2683 17501TIP3 H1 9077 1.894 7.484 3.947 1.6785 -0.1695 -0.0592 17501TIP3 H2 9078 1.830 7.379 3.858 -1.3802 1.9069 -0.4562 17502TIP3 OH2 9079 7.102 1.975 1.605 0.2821 0.6846 -0.3824 17502TIP3 H1 9080 7.114 1.945 1.515 2.4197 0.5113 -0.0861 17502TIP3 H2 9081 7.028 1.923 1.638 -0.1789 0.3675 -1.8457 17503TIP3 OH2 9082 9.064 8.968 9.438 0.7502 0.7432 -0.0529 17503TIP3 H1 9083 9.090 8.903 9.504 1.5748 1.2114 0.1062 17503TIP3 H2 9084 9.120 8.949 9.362 -0.3553 0.0596 -0.7233 17504TIP3 OH2 9085 8.611 8.022 12.055 -0.3431 0.1597 0.0460 17504TIP3 H1 9086 8.550 8.090 12.025 0.0357 0.7364 0.5394 17504TIP3 H2 9087 8.563 7.973 12.121 -0.6452 -0.1048 -0.3682 17505TIP3 OH2 9088 5.267 5.579 2.312 0.0898 0.0609 0.1020 17505TIP3 H1 9089 5.280 5.554 2.404 0.2791 0.4273 0.1754 17505TIP3 H2 9090 5.346 5.547 2.268 -0.2808 -0.6702 -0.0501 17506TIP3 OH2 9091 4.832 4.929 1.404 0.5178 -0.2758 0.7966 17506TIP3 H1 9092 4.852 4.992 1.335 -0.0131 0.3229 1.1781 17506TIP3 H2 9093 4.799 4.982 1.477 -0.7133 -1.0495 0.8323 17507TIP3 OH2 9094 2.662 1.963 12.626 -0.2673 -0.2509 0.0555 17507TIP3 H1 9095 2.606 1.953 12.703 0.3220 0.3589 0.5880 17507TIP3 H2 9096 2.676 2.058 12.619 -1.6138 -0.1476 -1.7878 17508TIP3 OH2 9097 5.955 5.024 3.672 0.0885 0.4474 0.3021 17508TIP3 H1 9098 6.015 4.950 3.659 -1.3250 -0.6721 -0.0177 17508TIP3 H2 9099 5.889 4.991 3.733 -1.2462 1.0371 -0.7725 17509TIP3 OH2 9100 5.964 10.308 4.454 0.6682 0.0817 -0.4766 17509TIP3 H1 9101 5.924 10.224 4.429 1.0634 0.2085 -1.5609 17509TIP3 H2 9102 5.990 10.295 4.546 -0.2429 -0.6071 -0.2997 17510TIP3 OH2 9103 0.516 6.063 4.338 0.1887 0.0973 -0.2797 17510TIP3 H1 9104 0.423 6.077 4.353 -0.2327 -2.3812 -0.1744 17510TIP3 H2 9105 0.525 6.062 4.242 0.1385 0.4322 -0.2901 17511TIP3 OH2 9106 0.069 8.654 12.785 0.2249 -0.0932 -0.1459 17511TIP3 H1 9107 0.041 8.565 12.807 0.5350 0.0269 0.8173 17511TIP3 H2 9108 0.149 8.642 12.734 0.2758 -0.3802 -0.0012 17512TIP3 OH2 9109 6.940 10.359 8.651 0.1630 0.3512 0.2603 17512TIP3 H1 9110 6.912 10.341 8.561 -0.1891 0.2602 0.3862 17512TIP3 H2 9111 6.891 10.437 8.676 -1.0667 -0.5951 0.9569 17513TIP3 OH2 9112 2.387 11.488 10.618 -0.1055 0.0482 -0.2506 17513TIP3 H1 9113 2.431 11.453 10.541 -0.7823 -0.7871 -0.2705 17513TIP3 H2 9114 2.298 11.508 10.589 -0.4250 -0.4548 0.3554 17514TIP3 OH2 9115 8.329 11.364 9.004 0.1879 0.1080 0.3397 17514TIP3 H1 9116 8.366 11.392 8.921 0.7878 -1.1917 0.1415 17514TIP3 H2 9117 8.239 11.337 8.983 -0.0430 0.8762 0.3376 17515TIP3 OH2 9118 7.175 10.082 12.570 -0.4430 0.4926 -0.5721 17515TIP3 H1 9119 7.087 10.120 12.580 -0.8472 -0.7123 1.0151 17515TIP3 H2 9120 7.227 10.126 12.637 0.0136 0.7388 -1.0831 17516TIP3 OH2 9121 1.060 4.568 9.088 0.1026 -0.6988 -0.1688 17516TIP3 H1 9122 1.010 4.486 9.085 -0.0097 -0.6162 -0.6363 17516TIP3 H2 9123 1.015 4.625 9.026 0.6734 -0.5655 -0.4615 17517TIP3 OH2 9124 6.608 9.608 11.753 -0.0409 -0.2695 0.1812 17517TIP3 H1 9125 6.622 9.701 11.739 -0.6168 0.6501 4.4445 17517TIP3 H2 9126 6.679 9.565 11.704 1.1115 2.4384 -0.7011 17518TIP3 OH2 9127 9.591 0.108 8.795 -0.3623 -0.0035 0.5387 17518TIP3 H1 9128 9.504 0.078 8.819 -0.0170 -0.6948 0.9528 17518TIP3 H2 9129 9.630 0.035 8.748 -0.2092 0.5124 -0.1581 17519TIP3 OH2 9130 2.113 9.871 2.656 -0.2065 0.0064 -0.7176 17519TIP3 H1 9131 2.067 9.921 2.724 1.4686 0.1308 0.3694 17519TIP3 H2 9132 2.173 9.814 2.704 -1.0784 -2.1130 -1.9811 17520TIP3 OH2 9133 9.488 8.938 11.520 0.1634 -0.2362 -0.0994 17520TIP3 H1 9134 9.487 8.861 11.463 0.8686 -1.1314 1.0288 17520TIP3 H2 9135 9.539 9.003 11.473 0.8038 -0.9845 -0.4586 17521TIP3 OH2 9136 11.532 9.247 11.577 0.3414 0.1252 -0.2143 17521TIP3 H1 9137 11.615 9.280 11.610 -0.9687 1.7552 1.7592 17521TIP3 H2 9138 11.519 9.165 11.624 0.7900 -0.0857 -0.4560 17522TIP3 OH2 9139 7.134 4.759 13.565 -0.2426 -0.1369 -0.6982 17522TIP3 H1 9140 7.125 4.686 13.503 1.9203 0.2781 -1.5994 17522TIP3 H2 9141 7.218 4.743 13.608 0.2285 1.7573 -0.8507 17523TIP3 OH2 9142 5.846 5.600 1.564 0.0757 -0.3124 0.2403 17523TIP3 H1 9143 5.930 5.639 1.589 -0.9119 3.0307 -1.0289 17523TIP3 H2 9144 5.815 5.557 1.643 0.9783 2.3409 2.1919 17524TIP3 OH2 9145 7.177 2.177 9.457 0.2320 0.3091 -0.0270 17524TIP3 H1 9146 7.246 2.149 9.396 -1.6321 0.7903 -2.4921 17524TIP3 H2 9147 7.117 2.102 9.461 0.0317 0.5099 0.7467 17525TIP3 OH2 9148 2.438 4.075 11.606 -0.2833 -0.1658 0.5358 17525TIP3 H1 9149 2.517 4.060 11.658 0.2694 2.0912 0.4576 17525TIP3 H2 9150 2.366 4.066 11.669 0.1124 -0.9911 0.8869 17526TIP3 OH2 9151 1.535 9.425 12.658 0.3038 0.1643 0.0555 17526TIP3 H1 9152 1.542 9.373 12.578 -1.8871 2.2792 -1.6454 17526TIP3 H2 9153 1.620 9.417 12.700 1.3413 -1.4568 -2.2026 17527TIP3 OH2 9154 1.374 1.677 13.506 -0.2448 -0.0103 -0.1785 17527TIP3 H1 9155 1.338 1.690 13.419 -1.7664 -2.1982 0.0498 17527TIP3 H2 9156 1.307 1.711 13.566 0.0223 -0.0902 0.1722 17528TIP3 OH2 9157 8.919 2.984 11.357 -0.2399 0.4510 -0.5422 17528TIP3 H1 9158 9.003 2.974 11.313 -0.9459 -0.4372 -1.7412 17528TIP3 H2 9159 8.940 2.981 11.450 1.2083 1.6836 -0.7894 17529TIP3 OH2 9160 0.455 2.662 4.664 0.1117 0.3255 -0.2977 17529TIP3 H1 9161 0.536 2.613 4.681 -0.0351 0.4098 0.6959 17529TIP3 H2 9162 0.485 2.747 4.632 0.5182 1.2031 2.2474 17530TIP3 OH2 9163 9.829 5.726 5.010 0.2589 0.1216 0.2819 17530TIP3 H1 9164 9.900 5.698 5.068 0.2442 -0.9840 -0.2125 17530TIP3 H2 9165 9.767 5.653 5.011 -0.1623 0.4586 -0.4376 17531TIP3 OH2 9166 2.503 1.215 13.336 -0.1600 0.2163 -0.1498 17531TIP3 H1 9167 2.489 1.200 13.429 1.1943 0.0542 0.0511 17531TIP3 H2 9168 2.542 1.302 13.331 -0.2455 0.2347 -0.5614 17532TIP3 OH2 9169 4.239 2.380 1.643 -0.5904 0.2348 0.5265 17532TIP3 H1 9170 4.147 2.397 1.622 -0.4951 -2.2324 -2.6962 17532TIP3 H2 9171 4.288 2.433 1.579 -0.0410 -2.2520 -1.2630 17533TIP3 OH2 9172 9.213 3.223 12.540 -0.0523 0.3868 -0.1609 17533TIP3 H1 9173 9.251 3.144 12.578 -0.6161 -0.7777 -1.9018 17533TIP3 H2 9174 9.119 3.206 12.539 -0.1410 0.8793 -0.9767 17534TIP3 OH2 9175 1.783 4.675 12.101 -0.2700 -0.4932 -0.4557 17534TIP3 H1 9176 1.776 4.663 12.196 0.6745 -0.8419 -0.4169 17534TIP3 H2 9177 1.698 4.646 12.067 -0.7042 -0.1310 0.2987 17535TIP3 OH2 9178 3.107 8.209 9.297 -0.7459 0.6573 0.3646 17535TIP3 H1 9179 3.096 8.281 9.358 1.9194 2.7893 -1.4279 17535TIP3 H2 9180 3.048 8.230 9.224 0.8015 1.7036 -0.6392 17536TIP3 OH2 9181 6.699 0.887 12.854 0.0642 0.2526 0.2452 17536TIP3 H1 9182 6.631 0.858 12.794 0.1342 0.9068 -0.1612 17536TIP3 H2 9183 6.681 0.840 12.936 -0.8921 0.4418 0.1525 17537TIP3 OH2 9184 6.068 8.634 13.222 0.0678 -0.4957 -0.2187 17537TIP3 H1 9185 6.083 8.547 13.259 -1.3034 -1.4142 -1.6868 17537TIP3 H2 9186 5.974 8.638 13.208 -0.2473 2.0929 1.7406 17538TIP3 OH2 9187 7.325 10.133 1.749 -0.0548 -0.3768 -0.1685 17538TIP3 H1 9188 7.279 10.186 1.684 -0.3533 -1.6258 -0.9981 17538TIP3 H2 9189 7.377 10.071 1.697 1.6097 0.1751 0.7548 17539TIP3 OH2 9190 4.943 2.509 4.858 -0.1454 0.5199 -0.5198 17539TIP3 H1 9191 4.979 2.461 4.783 -0.3262 -1.9838 0.9056 17539TIP3 H2 9192 4.850 2.488 4.857 -0.4457 1.7674 -0.4694 17540TIP3 OH2 9193 8.865 5.947 10.835 0.6545 0.2732 -0.4925 17540TIP3 H1 9194 8.923 5.934 10.760 0.5495 1.9521 -0.9097 17540TIP3 H2 9195 8.813 6.024 10.812 -3.2504 -2.2979 -1.0479 17541TIP3 OH2 9196 6.139 9.219 9.627 -0.1371 0.8808 0.0746 17541TIP3 H1 9197 6.206 9.247 9.565 0.6217 -2.3642 -0.8077 17541TIP3 H2 9198 6.171 9.135 9.661 -4.2120 -1.6760 -1.5183 17542TIP3 OH2 9199 1.786 6.026 3.586 -0.2016 -0.3582 0.5345 17542TIP3 H1 9200 1.845 5.951 3.587 0.1850 -0.1415 -1.5407 17542TIP3 H2 9201 1.704 5.992 3.550 -0.4864 -0.0861 0.9188 17543TIP3 OH2 9202 5.559 0.832 11.652 0.0580 0.4134 0.6053 17543TIP3 H1 9203 5.577 0.788 11.569 -0.2823 -0.0311 0.7677 17543TIP3 H2 9204 5.616 0.909 11.651 -1.0497 1.2701 -0.7327 17544TIP3 OH2 9205 7.947 4.460 13.646 0.0125 -0.1449 -0.2766 17544TIP3 H1 9206 7.980 4.509 13.570 0.3372 0.1853 0.0783 17544TIP3 H2 9207 7.885 4.398 13.608 -0.9176 0.9806 -0.6755 17545TIP3 OH2 9208 3.268 9.638 11.864 -0.0976 1.0214 -0.2635 17545TIP3 H1 9209 3.201 9.643 11.933 -0.7251 0.4107 -0.8066 17545TIP3 H2 9210 3.336 9.581 11.900 -0.1901 1.1086 0.0467 17546TIP3 OH2 9211 1.711 1.826 1.726 -0.2935 -0.2165 -0.1337 17546TIP3 H1 9212 1.630 1.786 1.758 0.0442 -0.8092 0.0000 17546TIP3 H2 9213 1.749 1.760 1.668 1.7374 -1.3795 2.2897 17547TIP3 OH2 9214 7.221 1.521 4.878 0.3526 0.1767 -0.3202 17547TIP3 H1 9215 7.170 1.568 4.944 1.3772 -1.8305 2.0484 17547TIP3 H2 9216 7.204 1.429 4.895 2.7227 -0.4826 -1.1189 17548TIP3 OH2 9217 3.292 7.006 10.882 0.0472 0.1500 -0.2576 17548TIP3 H1 9218 3.277 7.088 10.929 -0.7102 -0.4469 0.5756 17548TIP3 H2 9219 3.355 6.959 10.936 -1.0662 -0.6766 0.3520 17549TIP3 OH2 9220 11.273 2.111 3.459 0.0465 -0.0608 0.0085 17549TIP3 H1 9221 11.220 2.181 3.496 0.1810 -0.3815 0.8455 17549TIP3 H2 9222 11.209 2.046 3.429 -0.0786 -0.7784 1.6719 17550TIP3 OH2 9223 1.179 4.013 11.527 -0.2037 -0.3390 -0.3045 17550TIP3 H1 9224 1.100 4.049 11.486 -1.4038 -0.9706 1.3248 17550TIP3 H2 9225 1.197 3.932 11.479 -1.4666 -0.9706 0.2414 17551TIP3 OH2 9226 0.279 9.300 1.390 -0.2425 0.0422 0.0765 17551TIP3 H1 9227 0.283 9.388 1.353 1.5007 -0.2458 -0.5163 17551TIP3 H2 9228 0.209 9.257 1.341 -1.7326 1.3334 0.9926 17552TIP3 OH2 9229 6.305 10.689 2.533 -0.7090 -0.2631 0.4652 17552TIP3 H1 9230 6.303 10.605 2.488 -0.0373 -0.3820 0.6597 17552TIP3 H2 9231 6.247 10.678 2.608 0.0945 -0.8455 1.0059 17553TIP3 OH2 9232 8.805 8.441 2.534 0.2139 0.5666 0.0120 17553TIP3 H1 9233 8.774 8.430 2.625 1.8308 -0.5353 0.4763 17553TIP3 H2 9234 8.727 8.429 2.481 -0.4551 -0.7205 1.2001 17554TIP3 OH2 9235 3.484 2.310 2.204 0.1850 -0.0502 0.4373 17554TIP3 H1 9236 3.569 2.350 2.187 0.1581 0.6520 1.8135 17554TIP3 H2 9237 3.427 2.345 2.136 0.5294 1.0466 0.6999 17555TIP3 OH2 9238 3.219 7.652 2.573 -0.3326 0.3274 -0.2967 17555TIP3 H1 9239 3.300 7.614 2.607 -0.4550 -0.9256 -1.3667 17555TIP3 H2 9240 3.150 7.617 2.630 -0.2197 0.8510 0.1811 17556TIP3 OH2 9241 4.057 9.414 9.199 0.3677 0.0569 -0.0535 17556TIP3 H1 9242 4.064 9.430 9.105 1.0871 -2.0134 -0.4093 17556TIP3 H2 9243 3.966 9.434 9.220 0.3495 1.1454 -1.0384 17557TIP3 OH2 9244 0.705 2.089 10.854 0.0287 0.3889 0.1219 17557TIP3 H1 9245 0.774 2.046 10.904 0.9023 0.7416 -0.7299 17557TIP3 H2 9246 0.678 2.163 10.908 1.1053 0.8844 0.0105 17558TIP3 OH2 9247 6.749 7.136 9.210 -0.6870 -0.0883 0.1202 17558TIP3 H1 9248 6.745 7.191 9.132 -0.8731 1.9564 1.5160 17558TIP3 H2 9249 6.682 7.171 9.269 -0.6783 -1.6948 1.1747 17559TIP3 OH2 9250 10.357 11.125 9.111 -0.2838 0.2908 -0.3418 17559TIP3 H1 9251 10.355 11.056 9.044 -0.6325 2.4661 -2.7305 17559TIP3 H2 9252 10.400 11.198 9.067 1.1043 1.2648 2.4764 17560TIP3 OH2 9253 8.698 6.291 9.156 -0.6926 0.2464 0.5166 17560TIP3 H1 9254 8.621 6.255 9.111 -2.3027 0.7227 2.7391 17560TIP3 H2 9255 8.763 6.303 9.086 -1.3995 -3.2721 -0.9772 17561TIP3 OH2 9256 3.656 5.568 12.617 0.2057 -0.0050 -0.5314 17561TIP3 H1 9257 3.637 5.662 12.620 -0.9107 -0.2265 1.9825 17561TIP3 H2 9258 3.750 5.562 12.602 0.7906 1.6515 1.8783 17562TIP3 OH2 9259 2.552 10.747 2.626 -0.1329 -0.0495 0.3595 17562TIP3 H1 9260 2.568 10.734 2.719 -1.5869 -0.0617 0.6369 17562TIP3 H2 9261 2.483 10.813 2.622 1.2738 1.4543 -0.7927 17563TIP3 OH2 9262 0.664 1.551 13.545 -0.0808 -0.6352 0.0868 17563TIP3 H1 9263 0.570 1.532 13.539 -0.8409 0.5210 4.8725 17563TIP3 H2 9264 0.702 1.472 13.584 1.1087 -1.1869 -2.0249 17564TIP3 OH2 9265 1.024 8.832 2.072 -0.4016 -0.2792 0.9129 17564TIP3 H1 9266 1.019 8.795 1.984 0.2118 2.6965 -0.4911 17564TIP3 H2 9267 1.096 8.784 2.114 0.6822 -0.3663 -0.9317 17565TIP3 OH2 9268 0.590 10.201 10.365 -0.1170 0.3385 1.1822 17565TIP3 H1 9269 0.574 10.250 10.445 1.6249 0.1247 1.7047 17565TIP3 H2 9270 0.682 10.176 10.370 -0.2641 -0.6599 -0.3546 17566TIP3 OH2 9271 3.003 2.355 10.474 -0.0942 0.6979 -0.1168 17566TIP3 H1 9272 3.002 2.281 10.413 -2.6288 1.9881 -1.8449 17566TIP3 H2 9273 3.094 2.385 10.474 0.4825 -0.8941 -1.2978 17567TIP3 OH2 9274 6.957 2.434 10.338 0.7112 0.3071 -0.1173 17567TIP3 H1 9275 6.978 2.516 10.294 -0.5980 -0.3600 -2.1506 17567TIP3 H2 9276 7.034 2.378 10.321 0.9446 0.6138 -0.0734 17568TIP3 OH2 9277 7.464 11.034 3.367 -0.4241 -0.4299 -0.0818 17568TIP3 H1 9278 7.458 11.123 3.400 0.6267 -0.5955 0.6080 17568TIP3 H2 9279 7.414 10.982 3.430 0.8595 -0.6217 0.8398 17569TIP3 OH2 9280 0.060 2.237 9.042 -0.1183 0.0004 0.3565 17569TIP3 H1 9281 0.062 2.262 9.134 0.5739 -1.4985 0.7832 17569TIP3 H2 9282 0.086 2.316 8.994 0.0814 0.6261 1.4834 17570TIP3 OH2 9283 9.303 5.587 0.592 0.4773 -0.2163 0.2278 17570TIP3 H1 9284 9.315 5.674 0.555 0.3904 -1.4398 -2.9908 17570TIP3 H2 9285 9.208 5.575 0.596 0.4940 -0.4522 -0.0759 17571TIP3 OH2 9286 10.748 8.774 1.454 0.2242 -0.0029 -0.1440 17571TIP3 H1 9287 10.731 8.726 1.373 -2.2125 -0.4825 0.5967 17571TIP3 H2 9288 10.689 8.849 1.452 1.3908 0.9886 0.4181 17572TIP3 OH2 9289 4.537 10.079 11.503 -0.6337 0.0011 -0.1225 17572TIP3 H1 9290 4.486 10.014 11.454 -0.2007 0.4864 -1.2608 17572TIP3 H2 9291 4.619 10.034 11.523 -1.5153 -0.8256 1.8313 17573TIP3 OH2 9292 5.402 1.737 9.106 -0.6269 -0.2057 -0.4228 17573TIP3 H1 9293 5.437 1.784 9.182 -0.9487 0.4851 -0.6861 17573TIP3 H2 9294 5.367 1.806 9.050 -1.5552 -0.8050 -0.6016 17574TIP3 OH2 9295 6.422 2.799 0.891 -0.4293 0.2972 -0.5154 17574TIP3 H1 9296 6.332 2.832 0.895 -0.4320 0.2551 -0.1883 17574TIP3 H2 9297 6.475 2.869 0.928 -0.2964 0.4243 -0.9394 17575TIP3 OH2 9298 5.915 9.856 3.909 0.6494 0.2150 0.0570 17575TIP3 H1 9299 5.995 9.906 3.924 0.6747 1.1114 -2.5491 17575TIP3 H2 9300 5.943 9.765 3.913 1.4058 0.4688 0.9307 17576TIP3 OH2 9301 9.084 11.352 12.875 0.0910 0.1389 -0.0628 17576TIP3 H1 9302 9.155 11.385 12.929 1.8251 -0.9413 -1.5868 17576TIP3 H2 9303 9.087 11.405 12.795 0.2967 -1.0162 -0.8389 17577TIP3 OH2 9304 0.078 9.354 0.315 0.0670 -0.0696 -0.2814 17577TIP3 H1 9305 0.100 9.296 0.389 -0.2267 1.1379 0.7852 17577TIP3 H2 9306 -0.012 9.382 0.332 0.7657 2.0622 0.1850 17578TIP3 OH2 9307 10.313 6.444 2.661 0.3214 -0.1012 0.9555 17578TIP3 H1 9308 10.378 6.484 2.718 0.3837 1.6736 -0.2776 17578TIP3 H2 9309 10.325 6.349 2.673 2.2332 0.1978 1.7258 17579TIP3 OH2 9310 10.785 4.372 12.324 0.5701 -0.1421 -0.4779 17579TIP3 H1 9311 10.819 4.341 12.240 1.1116 -3.2540 0.7373 17579TIP3 H2 9312 10.757 4.293 12.369 0.7182 1.3282 2.4694 17580TIP3 OH2 9313 3.068 0.619 3.877 -0.0725 0.1900 -0.0723 17580TIP3 H1 9314 3.026 0.669 3.948 0.5614 0.2154 0.2949 17580TIP3 H2 9315 2.998 0.567 3.839 -0.5584 0.6809 0.1415 17581TIP3 OH2 9316 11.495 8.330 10.071 -0.3698 -0.5155 0.4195 17581TIP3 H1 9317 11.548 8.333 10.151 -0.8610 -1.4251 0.7907 17581TIP3 H2 9318 11.484 8.422 10.047 1.9395 -0.3098 -0.0558 17582TIP3 OH2 9319 6.282 7.453 13.315 0.8084 0.2590 0.6816 17582TIP3 H1 9320 6.343 7.441 13.242 1.8261 -0.3301 1.5849 17582TIP3 H2 9321 6.312 7.533 13.358 -0.2254 0.9947 0.0580 17583TIP3 OH2 9322 5.747 1.925 9.849 0.1656 -0.2397 0.5765 17583TIP3 H1 9323 5.829 1.942 9.895 0.6101 -1.2847 0.2039 17583TIP3 H2 9324 5.732 1.831 9.861 0.0394 -0.4399 -0.9758 17584TIP3 OH2 9325 2.250 7.650 2.150 0.1428 -0.1392 0.2050 17584TIP3 H1 9326 2.287 7.589 2.086 -2.6003 0.8188 -2.5179 17584TIP3 H2 9327 2.197 7.595 2.208 -0.2941 -0.6714 -0.6746 17585TIP3 OH2 9328 6.621 11.356 3.140 -0.4082 0.0066 -0.1496 17585TIP3 H1 9329 6.560 11.422 3.174 0.7111 0.7669 0.4243 17585TIP3 H2 9330 6.632 11.295 3.212 0.6528 0.6896 0.2803 17586TIP3 OH2 9331 5.518 6.692 3.526 -0.0198 0.2424 0.3276 17586TIP3 H1 9332 5.544 6.677 3.435 0.0562 1.9032 0.0535 17586TIP3 H2 9333 5.571 6.629 3.575 1.0903 0.3639 -0.6417 17587TIP3 OH2 9334 8.941 8.532 0.319 -0.5260 0.2716 -0.1916 17587TIP3 H1 9335 9.003 8.569 0.256 1.0314 0.9216 1.6212 17587TIP3 H2 9336 8.954 8.438 0.312 0.7788 0.3982 0.2270 17588TIP3 OH2 9337 6.993 11.257 4.528 -0.0267 0.1583 -0.1068 17588TIP3 H1 9338 7.055 11.202 4.481 -0.5853 -0.6983 0.1238 17588TIP3 H2 9339 6.949 11.196 4.589 -2.1157 0.4062 -1.2616 17589TIP3 OH2 9340 7.499 8.354 3.497 -0.6161 -0.3183 -0.1268 17589TIP3 H1 9341 7.560 8.306 3.442 1.2825 0.5970 1.0642 17589TIP3 H2 9342 7.503 8.444 3.463 -1.6645 -0.3378 -0.3185 17590TIP3 OH2 9343 4.796 7.786 1.084 -0.0680 -0.4365 -0.0362 17590TIP3 H1 9344 4.757 7.788 0.997 -1.6391 -0.0927 0.6345 17590TIP3 H2 9345 4.758 7.861 1.129 0.1227 -1.0408 1.1838 17591TIP3 OH2 9346 11.545 9.131 10.614 0.0245 -0.1313 -0.0555 17591TIP3 H1 9347 11.464 9.092 10.645 0.6553 -0.7874 0.8061 17591TIP3 H2 9348 11.601 9.057 10.590 -0.6284 0.3134 -3.4448 17592TIP3 OH2 9349 11.445 5.505 12.710 -0.0419 0.9737 -0.3113 17592TIP3 H1 9350 11.501 5.520 12.787 0.7588 -0.1581 -0.6607 17592TIP3 H2 9351 11.357 5.526 12.741 0.2446 0.4036 0.9692 17593TIP3 OH2 9352 1.074 5.382 10.059 -0.0019 -0.2597 0.6407 17593TIP3 H1 9353 1.138 5.341 10.117 -0.0361 -1.5553 -0.1890 17593TIP3 H2 9354 0.990 5.344 10.085 0.0988 -1.6525 -0.8470 17594TIP3 OH2 9355 6.156 11.160 3.127 -0.3947 -0.0750 0.0674 17594TIP3 H1 9356 6.160 11.114 3.211 -0.5855 0.8929 0.6335 17594TIP3 H2 9357 6.074 11.210 3.131 -0.4522 -0.0943 -0.7408 17595TIP3 OH2 9358 7.726 2.321 1.311 0.5282 -0.5615 -0.4774 17595TIP3 H1 9359 7.668 2.284 1.377 1.7287 1.5550 1.9563 17595TIP3 H2 9360 7.669 2.370 1.252 -0.2845 2.2923 2.4097 17596TIP3 OH2 9361 3.611 2.393 11.020 0.1309 -0.1646 0.2920 17596TIP3 H1 9362 3.668 2.329 10.976 1.3164 0.1920 1.2579 17596TIP3 H2 9363 3.575 2.445 10.948 -0.6225 -1.7053 -0.4899 17597TIP3 OH2 9364 5.709 9.562 3.290 -0.4380 0.2371 -0.1019 17597TIP3 H1 9365 5.670 9.484 3.328 -0.5139 0.9449 1.3495 17597TIP3 H2 9366 5.643 9.596 3.229 -2.2617 1.4943 2.3974 17598TIP3 OH2 9367 8.435 1.412 4.332 -0.3684 -0.0085 -0.5713 17598TIP3 H1 9368 8.527 1.424 4.356 -0.2618 1.2458 -1.4788 17598TIP3 H2 9369 8.402 1.501 4.321 -1.8372 -0.4297 0.1997 17599TIP3 OH2 9370 6.505 8.860 11.277 -0.5037 -0.7528 0.0171 17599TIP3 H1 9371 6.457 8.863 11.194 -1.5934 2.2799 0.6348 17599TIP3 H2 9372 6.448 8.810 11.336 -1.0931 -0.4782 -0.3051 17600TIP3 OH2 9373 4.582 6.398 4.132 0.1761 0.2126 -0.1704 17600TIP3 H1 9374 4.565 6.487 4.100 2.0089 0.6396 -0.0231 17600TIP3 H2 9375 4.501 6.374 4.177 -0.5632 1.5792 -0.7044 17601TIP3 OH2 9376 5.470 0.245 10.445 0.0308 0.2618 -0.3771 17601TIP3 H1 9377 5.415 0.319 10.469 1.6243 0.7288 2.2560 17601TIP3 H2 9378 5.558 0.270 10.473 0.6240 -2.5823 0.6886 17602TIP3 OH2 9379 0.113 6.610 4.468 -0.4686 -0.4361 0.3962 17602TIP3 H1 9380 0.155 6.536 4.511 -2.5666 -2.3486 -0.6024 17602TIP3 H2 9381 0.088 6.669 4.539 -0.6808 -1.7616 1.4668 17603TIP3 OH2 9382 4.980 11.611 2.278 0.8042 -0.3694 -0.7133 17603TIP3 H1 9383 5.053 11.553 2.299 -0.6193 -2.2176 -0.6605 17603TIP3 H2 9384 4.925 11.560 2.219 -0.9223 0.6053 -0.0112 17604TIP3 OH2 9385 1.859 8.038 11.878 0.1690 0.2704 0.4442 17604TIP3 H1 9386 1.884 7.949 11.905 -1.2622 -0.6325 -0.9688 17604TIP3 H2 9387 1.919 8.095 11.925 3.3873 -1.5783 -1.0885 17605TIP3 OH2 9388 11.103 6.833 13.335 -0.5449 -0.6277 0.7423 17605TIP3 H1 9389 11.071 6.906 13.387 -2.3017 0.1875 -1.3121 17605TIP3 H2 9390 11.027 6.775 13.325 -0.2470 -0.8241 -0.7314 17606TIP3 OH2 9391 4.317 0.612 12.646 0.5939 0.5591 0.3605 17606TIP3 H1 9392 4.331 0.599 12.740 3.2022 0.5878 0.0609 17606TIP3 H2 9393 4.277 0.699 12.639 0.3145 0.5354 1.4326 17607TIP3 OH2 9394 8.536 11.504 11.702 -0.2501 -0.2189 0.1817 17607TIP3 H1 9395 8.491 11.535 11.781 1.6822 -0.0514 1.2647 17607TIP3 H2 9396 8.468 11.457 11.653 -2.8497 3.7947 -0.5571 17608TIP3 OH2 9397 11.395 2.188 11.107 -0.4381 -0.0298 0.1706 17608TIP3 H1 9398 11.464 2.193 11.041 -0.8413 -0.5369 -0.2962 17608TIP3 H2 9399 11.442 2.178 11.190 0.1657 2.7918 0.2530 17609TIP3 OH2 9400 4.552 10.471 9.764 0.2452 -0.6193 -0.2562 17609TIP3 H1 9401 4.528 10.380 9.781 0.2654 -0.2796 1.8040 17609TIP3 H2 9402 4.497 10.522 9.823 1.4189 0.6018 -0.1725 17610TIP3 OH2 9403 8.018 9.922 3.598 -0.0373 0.3202 0.2979 17610TIP3 H1 9404 7.936 9.872 3.600 -0.1313 0.3603 -1.4529 17610TIP3 H2 9405 7.998 9.998 3.543 0.7025 1.2402 1.2514 17611TIP3 OH2 9406 3.073 1.692 0.252 0.7992 -0.5216 -0.1291 17611TIP3 H1 9407 3.055 1.763 0.190 -0.4892 -0.2554 0.5062 17611TIP3 H2 9408 3.168 1.691 0.261 1.0877 -1.1162 -2.7007 17612TIP3 OH2 9409 0.501 4.487 9.704 -0.0224 0.4323 0.0528 17612TIP3 H1 9410 0.449 4.420 9.661 -0.5858 0.3278 0.8624 17612TIP3 H2 9411 0.559 4.520 9.636 0.9247 -1.5086 -0.1480 17613TIP3 OH2 9412 9.722 6.471 11.393 -0.0350 0.2194 0.1457 17613TIP3 H1 9413 9.811 6.505 11.407 -0.1435 2.1775 -2.8819 17613TIP3 H2 9414 9.678 6.484 11.476 1.7533 1.8948 0.9041 17614TIP3 OH2 9415 5.623 10.501 10.630 -0.2464 -0.1011 -0.2991 17614TIP3 H1 9416 5.588 10.460 10.709 -0.4686 -0.1823 -0.4383 17614TIP3 H2 9417 5.681 10.571 10.662 -1.7769 1.1138 -0.0599 17615TIP3 OH2 9418 0.397 5.193 3.857 0.4343 0.2509 -0.0699 17615TIP3 H1 9419 0.435 5.189 3.769 -0.1053 0.8158 -0.3349 17615TIP3 H2 9420 0.395 5.286 3.877 2.2786 0.0545 1.3100 17616TIP3 OH2 9421 11.204 8.004 9.975 0.3347 -0.0087 -0.6904 17616TIP3 H1 9422 11.209 7.966 9.887 -0.9837 -1.5527 -0.1473 17616TIP3 H2 9423 11.295 8.024 9.998 0.7412 -0.0223 -2.1981 17617TIP3 OH2 9424 5.980 5.859 3.382 -0.2143 -0.3841 0.0828 17617TIP3 H1 9425 5.910 5.794 3.372 0.7004 -1.3633 -0.1270 17617TIP3 H2 9426 5.938 5.942 3.360 -1.5070 -0.8345 0.7061 17618TIP3 OH2 9427 1.797 7.313 11.056 0.0662 0.0671 0.7007 17618TIP3 H1 9428 1.858 7.367 11.006 0.5434 0.0117 1.2182 17618TIP3 H2 9429 1.784 7.360 11.138 -1.9898 0.9913 -0.0771 17619TIP3 OH2 9430 4.207 9.061 0.824 -0.4428 0.9770 0.1919 17619TIP3 H1 9431 4.148 8.989 0.846 -0.3409 0.8482 0.0497 17619TIP3 H2 9432 4.253 9.030 0.746 0.2120 0.8402 0.6208 17620TIP3 OH2 9433 2.537 7.452 1.773 0.4312 -0.2239 0.5460 17620TIP3 H1 9434 2.462 7.507 1.796 0.2521 0.1214 -0.8221 17620TIP3 H2 9435 2.543 7.456 1.678 0.0979 -3.0049 0.3299 17621TIP3 OH2 9436 3.014 9.731 9.216 0.0752 -0.4611 0.3757 17621TIP3 H1 9437 2.960 9.653 9.202 0.7021 -0.7146 -0.7491 17621TIP3 H2 9438 2.951 9.803 9.222 -0.4479 -0.9141 0.4064 17622TIP3 OH2 9439 9.391 1.670 3.801 0.1089 0.4619 -0.0243 17622TIP3 H1 9440 9.485 1.661 3.787 0.0417 0.8235 -0.7654 17622TIP3 H2 9441 9.354 1.681 3.713 -0.8944 -1.9044 0.0274 17623TIP3 OH2 9442 2.100 1.335 13.158 0.1248 0.1994 0.1768 17623TIP3 H1 9443 2.168 1.270 13.176 0.7972 0.1693 -2.1525 17623TIP3 H2 9444 2.031 1.284 13.114 0.3987 0.9079 -1.1241 17624TIP3 OH2 9445 6.879 7.384 13.524 -0.2554 0.2320 0.3924 17624TIP3 H1 9446 6.861 7.475 13.498 0.1765 0.2448 0.1239 17624TIP3 H2 9447 6.810 7.333 13.482 -0.6028 0.4579 0.6884 17625TIP3 OH2 9448 3.613 1.859 2.450 0.2815 -0.0898 -0.0528 17625TIP3 H1 9449 3.630 1.912 2.372 1.5222 0.5391 0.6026 17625TIP3 H2 9450 3.700 1.846 2.489 0.0991 -3.0448 -0.4341 17626TIP3 OH2 9451 7.676 9.860 0.262 -0.0109 0.2148 0.1510 17626TIP3 H1 9452 7.728 9.932 0.228 -1.4885 0.7779 -0.9871 17626TIP3 H2 9453 7.645 9.814 0.185 -0.2178 -0.8465 0.8424 17627TIP3 OH2 9454 1.402 8.709 4.980 -0.0862 0.2804 0.3581 17627TIP3 H1 9455 1.401 8.804 4.992 -0.3429 0.2936 0.2435 17627TIP3 H2 9456 1.474 8.693 4.919 -1.7049 0.6779 -1.7668 17628TIP3 OH2 9457 9.210 2.762 2.311 -0.2520 0.0624 -0.4058 17628TIP3 H1 9458 9.119 2.789 2.302 -0.2766 -0.4699 -2.1255 17628TIP3 H2 9459 9.250 2.784 2.227 0.4872 -2.3516 -0.7690 17629TIP3 OH2 9460 3.915 5.352 1.900 -0.6485 -0.1684 -0.0240 17629TIP3 H1 9461 3.856 5.427 1.908 0.1128 0.4387 0.0369 17629TIP3 H2 9462 3.974 5.360 1.975 2.1856 1.6808 -2.2005 17630TIP3 OH2 9463 9.162 5.659 12.702 -0.3658 -0.2042 -0.9658 17630TIP3 H1 9464 9.232 5.723 12.692 0.1785 -0.7114 -0.4535 17630TIP3 H2 9465 9.136 5.666 12.794 -0.2524 -0.7715 -0.8877 17631TIP3 OH2 9466 6.014 8.726 4.409 -0.1971 0.0526 -0.9753 17631TIP3 H1 9467 6.078 8.667 4.368 -1.8028 -1.8931 -0.8581 17631TIP3 H2 9468 6.032 8.719 4.503 -0.8004 -0.7790 -0.9176 17632TIP3 OH2 9469 0.537 6.041 4.781 0.2886 0.1531 -0.2402 17632TIP3 H1 9470 0.614 6.044 4.837 -1.9363 -0.6277 3.1911 17632TIP3 H2 9471 0.503 5.952 4.792 -1.8071 0.8620 -0.4547 17633TIP3 OH2 9472 5.412 7.279 5.117 0.6507 -0.5456 -0.2294 17633TIP3 H1 9473 5.365 7.197 5.132 0.8919 -0.6104 0.1829 17633TIP3 H2 9474 5.355 7.346 5.154 0.5461 -0.5430 -0.3899 17634TIP3 OH2 9475 8.626 3.766 10.738 0.6201 -0.0862 -0.5090 17634TIP3 H1 9476 8.610 3.724 10.822 0.3635 0.9571 -0.0311 17634TIP3 H2 9477 8.720 3.755 10.723 1.0365 1.3531 0.8263 17635TIP3 OH2 9478 4.036 2.172 10.264 -0.1710 -0.4441 0.3308 17635TIP3 H1 9479 4.093 2.095 10.273 0.6553 0.1013 -0.1427 17635TIP3 H2 9480 4.094 2.242 10.234 -1.0488 0.1902 0.0668 17636TIP3 OH2 9481 9.076 1.963 2.556 -0.3750 -0.2680 -0.4779 17636TIP3 H1 9482 9.145 2.029 2.550 -2.6124 2.2387 -0.7087 17636TIP3 H2 9483 9.097 1.900 2.488 1.9681 0.0310 -0.1262 17637TIP3 OH2 9484 6.444 3.201 2.505 0.2352 -0.2535 -0.3101 17637TIP3 H1 9485 6.442 3.112 2.468 -0.0673 -0.1535 -0.5507 17637TIP3 H2 9486 6.536 3.225 2.506 0.2327 -0.1075 -1.4056 17638TIP3 OH2 9487 5.756 6.717 11.345 0.4375 -0.0970 0.2188 17638TIP3 H1 9488 5.717 6.779 11.406 -2.2867 -0.9358 -0.5403 17638TIP3 H2 9489 5.780 6.770 11.269 1.4844 0.5444 0.9724 17639TIP3 OH2 9490 0.267 11.225 4.688 0.6036 0.0139 -0.0119 17639TIP3 H1 9491 0.182 11.268 4.688 0.3768 -0.4346 -0.1519 17639TIP3 H2 9492 0.255 11.146 4.635 1.5005 0.7422 -1.3695 17640TIP3 OH2 9493 9.771 11.394 12.866 0.2105 0.5088 -0.0806 17640TIP3 H1 9494 9.768 11.375 12.960 1.3052 1.1991 0.1124 17640TIP3 H2 9495 9.752 11.488 12.860 0.6792 0.5813 -0.4932 17641TIP3 OH2 9496 3.451 1.261 13.443 0.0870 0.1568 0.1627 17641TIP3 H1 9497 3.505 1.273 13.522 2.0257 -2.9575 -0.5174 17641TIP3 H2 9498 3.362 1.281 13.472 1.1941 2.9896 2.0349 17642TIP3 OH2 9499 8.412 9.079 8.941 0.1471 0.1640 -0.4879 17642TIP3 H1 9500 8.406 9.162 8.988 2.3706 0.8053 -1.2024 17642TIP3 H2 9501 8.449 9.103 8.856 2.8844 -1.7517 0.0483 17643TIP3 OH2 9502 6.609 8.847 1.873 0.0477 0.1077 -0.6515 17643TIP3 H1 9503 6.556 8.848 1.793 -0.0377 0.0800 -0.5953 17643TIP3 H2 9504 6.589 8.931 1.915 -0.3324 -0.1136 -0.3806 17644TIP3 OH2 9505 3.410 1.232 12.020 -0.8415 -0.0533 -0.4967 17644TIP3 H1 9506 3.462 1.311 12.025 -1.2599 0.4228 -2.6803 17644TIP3 H2 9507 3.388 1.211 12.111 -0.2018 1.9691 0.1563 17645TIP3 OH2 9508 5.410 7.151 0.845 0.0312 -0.1576 0.6264 17645TIP3 H1 9509 5.328 7.198 0.832 0.2011 0.2786 1.0899 17645TIP3 H2 9510 5.478 7.218 0.840 0.4704 -0.6843 -0.9197 17646TIP3 OH2 9511 11.596 2.311 2.246 0.7338 -0.1552 0.3125 17646TIP3 H1 9512 11.594 2.250 2.320 -2.3204 0.8187 1.1545 17646TIP3 H2 9513 11.588 2.397 2.286 -1.6571 0.3628 -1.1238 17647TIP3 OH2 9514 6.662 9.124 10.059 0.7166 0.0988 -0.0873 17647TIP3 H1 9515 6.716 9.202 10.045 -0.2263 0.9761 0.9784 17647TIP3 H2 9516 6.682 9.096 10.149 -1.6761 1.3682 0.9142 17648TIP3 OH2 9517 5.272 4.789 11.781 0.0475 -0.2554 -0.0195 17648TIP3 H1 9518 5.232 4.771 11.697 0.2130 -0.3249 -0.0854 17648TIP3 H2 9519 5.360 4.821 11.759 1.0668 -2.6883 0.1660 17649TIP3 OH2 9520 2.889 9.617 12.269 0.7522 -0.9267 0.2585 17649TIP3 H1 9521 2.821 9.626 12.335 1.0250 -1.5720 0.6346 17649TIP3 H2 9522 2.966 9.661 12.307 1.0841 -1.8177 0.6351 17650TIP3 OH2 9523 8.394 2.849 11.009 0.2202 -0.1083 -0.2891 17650TIP3 H1 9524 8.384 2.813 10.921 1.3219 -1.1122 -0.0211 17650TIP3 H2 9525 8.488 2.859 11.021 0.3631 -2.9835 1.9286 17651TIP3 OH2 9526 1.970 2.986 13.343 -0.2342 -0.2502 0.3193 17651TIP3 H1 9527 2.058 3.017 13.365 -0.1298 -1.7648 2.3886 17651TIP3 H2 9528 1.980 2.941 13.259 0.3936 1.7596 -0.7412 17652TIP3 OH2 9529 3.219 2.093 2.038 0.4122 -0.3861 -0.2344 17652TIP3 H1 9530 3.135 2.138 2.041 0.4173 -0.4237 1.4805 17652TIP3 H2 9531 3.200 2.004 2.070 1.2799 -0.0078 1.4789 17653TIP3 OH2 9532 5.999 8.503 12.283 -0.2375 0.2687 -0.2243 17653TIP3 H1 9533 5.909 8.526 12.258 0.5951 1.8967 -2.0322 17653TIP3 H2 9534 6.048 8.585 12.274 1.4467 -0.5681 0.7256 17654TIP3 OH2 9535 1.587 9.151 1.680 0.2278 -0.4792 0.0105 17654TIP3 H1 9536 1.572 9.244 1.693 -0.4524 -0.8886 2.8492 17654TIP3 H2 9537 1.524 9.125 1.612 0.9155 1.2041 -1.3320 17655TIP3 OH2 9538 9.772 9.300 0.545 -0.1059 0.2110 -0.1505 17655TIP3 H1 9539 9.719 9.378 0.529 1.9012 1.6250 -0.3081 17655TIP3 H2 9540 9.814 9.282 0.461 -1.1702 -1.6008 -0.3495 17656TIP3 OH2 9541 7.923 7.364 9.775 -0.3562 -0.0869 0.3829 17656TIP3 H1 9542 7.864 7.297 9.740 -0.5397 -1.3014 2.8108 17656TIP3 H2 9543 7.878 7.447 9.759 0.4535 -0.2341 -3.8985 17657TIP3 OH2 9544 1.411 3.740 12.471 0.0778 -0.2769 -0.0092 17657TIP3 H1 9545 1.333 3.696 12.437 1.0411 -1.5115 -0.7090 17657TIP3 H2 9546 1.428 3.698 12.555 2.1183 -2.8219 -1.5150 17658TIP3 OH2 9547 4.185 5.434 1.699 -0.1775 -0.8316 0.1077 17658TIP3 H1 9548 4.258 5.424 1.759 -0.8755 -1.9209 0.8067 17658TIP3 H2 9549 4.108 5.410 1.750 -0.9213 -0.6819 -0.9023 17659TIP3 OH2 9550 1.259 1.154 4.326 0.2325 -0.2795 0.0015 17659TIP3 H1 9551 1.274 1.064 4.295 1.5853 -0.5220 1.2278 17659TIP3 H2 9552 1.176 1.148 4.374 1.0034 -1.2489 1.2912 17660TIP3 OH2 9553 8.737 1.015 2.417 -0.3451 0.1127 0.3814 17660TIP3 H1 9554 8.808 0.958 2.445 0.7382 1.0971 -0.3128 17660TIP3 H2 9555 8.676 0.956 2.373 2.1113 -0.2246 -2.9090 17661TIP3 OH2 9556 10.346 9.046 4.308 -0.3459 -0.2881 0.1702 17661TIP3 H1 9557 10.387 8.964 4.333 -0.2216 -0.0695 0.7114 17661TIP3 H2 9558 10.357 9.051 4.213 1.0492 -0.1464 0.3162 17662TIP3 OH2 9559 3.719 3.561 10.819 0.3182 -0.4416 0.0499 17662TIP3 H1 9560 3.648 3.533 10.876 0.0668 0.7853 0.3603 17662TIP3 H2 9561 3.781 3.604 10.878 0.7974 -0.5298 -0.3827 17663TIP3 OH2 9562 3.809 0.585 2.439 -0.0718 0.0352 -0.6367 17663TIP3 H1 9563 3.817 0.563 2.346 0.0959 1.7265 -1.0509 17663TIP3 H2 9564 3.853 0.670 2.448 -1.3430 0.6061 0.6846 17664TIP3 OH2 9565 5.720 10.218 11.226 0.2232 0.2703 -0.6286 17664TIP3 H1 9566 5.660 10.159 11.179 1.1011 0.0918 -1.5790 17664TIP3 H2 9567 5.752 10.165 11.299 -1.0650 0.5050 0.1409 17665TIP3 OH2 9568 4.274 6.440 3.216 0.3894 -0.3437 0.4322 17665TIP3 H1 9569 4.213 6.367 3.216 2.0227 -1.7826 -0.0022 17665TIP3 H2 9570 4.228 6.511 3.261 -1.9138 -1.0378 -0.7187 17666TIP3 OH2 9571 9.339 4.298 10.295 0.2668 -0.0281 -0.1629 17666TIP3 H1 9572 9.320 4.323 10.205 0.8737 -1.1212 -0.6185 17666TIP3 H2 9573 9.254 4.301 10.340 -0.0052 0.7243 -0.7101 17667TIP3 OH2 9574 8.364 5.182 0.047 -0.3765 0.4597 0.2943 17667TIP3 H1 9575 8.414 5.204 -0.032 -0.2948 -0.9187 -0.0719 17667TIP3 H2 9576 8.417 5.115 0.091 -2.7817 -2.7445 -1.2436 17668TIP3 OH2 9577 5.637 9.488 5.036 0.4766 0.2742 -0.0867 17668TIP3 H1 9578 5.546 9.509 5.056 0.1437 1.0832 -2.1370 17668TIP3 H2 9579 5.685 9.568 5.057 0.3800 0.5367 -0.8114 17669TIP3 OH2 9580 4.937 1.776 9.215 -0.3342 0.1864 0.6963 17669TIP3 H1 9581 4.963 1.713 9.148 0.0398 2.0958 -1.0423 17669TIP3 H2 9582 4.872 1.729 9.267 -2.0773 -0.8146 -2.1392 17670TIP3 OH2 9583 4.721 7.977 10.122 -0.3498 -0.6224 -0.7261 17670TIP3 H1 9584 4.752 8.067 10.135 0.9966 -0.9566 -1.4990 17670TIP3 H2 9585 4.662 7.984 10.046 -3.2217 0.2038 1.3997 17671TIP3 OH2 9586 2.958 4.529 1.580 -0.8825 -0.5423 0.1114 17671TIP3 H1 9587 3.005 4.457 1.537 2.1787 0.8392 0.8359 17671TIP3 H2 9588 2.955 4.598 1.514 -0.1328 0.0335 0.6595 17672TIP3 OH2 9589 6.754 8.649 13.228 -0.1632 -0.1579 0.2534 17672TIP3 H1 9590 6.767 8.732 13.274 -0.6246 0.4126 -0.6048 17672TIP3 H2 9591 6.840 8.607 13.229 -0.1156 -0.0620 1.4220 17673TIP3 OH2 9592 9.199 1.823 12.870 0.0047 -0.2922 -1.0200 17673TIP3 H1 9593 9.230 1.820 12.780 -0.9302 -0.7881 -1.3429 17673TIP3 H2 9594 9.225 1.739 12.908 1.1998 0.2753 -0.5308 17674TIP3 OH2 9595 9.030 2.245 1.609 -0.5402 0.4355 0.5110 17674TIP3 H1 9596 8.939 2.273 1.609 -0.1827 1.7719 2.6205 17674TIP3 H2 9597 9.038 2.192 1.530 -2.4842 2.3904 -1.1405 17675TIP3 OH2 9598 1.508 7.208 9.745 0.1138 -0.0689 0.7067 17675TIP3 H1 9599 1.562 7.135 9.715 2.2199 0.9679 1.7697 17675TIP3 H2 9600 1.478 7.182 9.832 1.1137 0.4250 1.2113 17676TIP3 OH2 9601 10.875 6.667 9.959 -0.2803 -0.0853 0.0033 17676TIP3 H1 9602 10.932 6.653 9.883 0.7172 -1.7559 0.9899 17676TIP3 H2 9603 10.793 6.625 9.935 0.6391 -2.2904 0.5038 17677TIP3 OH2 9604 2.537 4.103 10.577 0.4829 0.5499 -0.0351 17677TIP3 H1 9605 2.620 4.080 10.619 0.9343 0.0172 -1.1776 17677TIP3 H2 9606 2.563 4.139 10.492 -0.3583 2.4573 0.4607 17678TIP3 OH2 9607 3.734 1.810 9.387 0.3008 0.3212 -0.1461 17678TIP3 H1 9608 3.801 1.871 9.354 1.3468 -0.2134 0.9173 17678TIP3 H2 9609 3.747 1.730 9.335 0.4557 0.2349 0.0253 17679TIP3 OH2 9610 0.022 0.761 12.479 0.8054 -0.1402 -0.2362 17679TIP3 H1 9611 0.063 0.725 12.558 0.8245 -0.7980 -0.5464 17679TIP3 H2 9612 -0.064 0.719 12.474 0.1863 1.0150 0.2455 17680TIP3 OH2 9613 4.090 7.903 0.566 0.3064 -0.3194 0.6021 17680TIP3 H1 9614 4.017 7.842 0.579 0.3102 -0.4781 -0.0476 17680TIP3 H2 9615 4.110 7.936 0.653 0.5971 -1.5975 1.0433 17681TIP3 OH2 9616 1.202 1.386 1.447 0.1674 0.3736 -0.8387 17681TIP3 H1 9617 1.167 1.474 1.463 0.0845 0.6878 -2.5218 17681TIP3 H2 9618 1.124 1.330 1.447 0.2264 0.2791 0.2946 17682TIP3 OH2 9619 5.548 10.312 4.037 -0.1530 0.3447 0.3596 17682TIP3 H1 9620 5.594 10.341 3.958 -1.4617 3.8470 0.7178 17682TIP3 H2 9621 5.609 10.331 4.109 -0.1670 0.1241 0.4295 17683TIP3 OH2 9622 7.433 10.236 1.129 -0.7124 0.0856 0.0755 17683TIP3 H1 9623 7.391 10.285 1.198 0.7926 -0.0339 1.1299 17683TIP3 H2 9624 7.492 10.175 1.174 1.0315 0.6609 -1.2738 17684TIP3 OH2 9625 3.339 10.459 10.362 -0.3413 -0.4696 -0.2964 17684TIP3 H1 9626 3.398 10.402 10.411 0.1582 1.2907 1.2894 17684TIP3 H2 9627 3.292 10.400 10.303 1.1845 -2.2786 0.1827 17685TIP3 OH2 9628 5.552 9.442 11.668 -0.2226 0.0958 0.7367 17685TIP3 H1 9629 5.468 9.457 11.711 -0.3434 0.5991 0.3248 17685TIP3 H2 9630 5.530 9.401 11.585 -0.2117 2.0717 -0.2821 17686TIP3 OH2 9631 2.106 3.108 3.035 -0.4482 0.4230 -0.6397 17686TIP3 H1 9632 2.022 3.095 3.078 -0.2547 0.5895 -0.2072 17686TIP3 H2 9633 2.085 3.110 2.942 -0.7084 -1.2319 -0.6447 17687TIP3 OH2 9634 4.408 7.021 2.584 0.5540 -0.6404 0.0789 17687TIP3 H1 9635 4.493 7.006 2.625 -0.1603 -3.3116 0.8090 17687TIP3 H2 9636 4.347 7.035 2.657 -0.0251 -1.3278 -0.2479 17688TIP3 OH2 9637 9.548 1.577 2.481 0.1960 0.2741 -0.1542 17688TIP3 H1 9638 9.607 1.651 2.496 1.3028 -0.6208 -0.0253 17688TIP3 H2 9639 9.537 1.536 2.566 1.4141 -1.0418 -0.5925 17689TIP3 OH2 9640 6.931 5.433 1.964 0.4202 0.1884 0.2052 17689TIP3 H1 9641 7.009 5.456 1.914 1.5159 -1.4044 1.0903 17689TIP3 H2 9642 6.871 5.507 1.950 1.7781 1.1158 -1.0857 17690TIP3 OH2 9643 8.160 11.325 1.024 -0.4051 0.2205 -0.2857 17690TIP3 H1 9644 8.097 11.287 0.963 -0.4213 -1.1080 0.5222 17690TIP3 H2 9645 8.151 11.419 1.011 -2.8743 0.1127 0.0888 17691TIP3 OH2 9646 0.774 6.461 9.279 -0.4990 -0.2641 -0.1111 17691TIP3 H1 9647 0.785 6.366 9.289 0.9228 -0.0890 0.0756 17691TIP3 H2 9648 0.679 6.473 9.270 -0.6047 -1.8641 -1.7566 17692TIP3 OH2 9649 1.758 9.851 13.065 0.2823 0.1499 0.2163 17692TIP3 H1 9650 1.760 9.898 12.982 0.8429 1.2427 0.8266 17692TIP3 H2 9651 1.850 9.842 13.089 0.1000 0.4027 1.0266 17693TIP3 OH2 9652 2.337 3.591 11.090 0.0267 0.3456 0.7706 17693TIP3 H1 9653 2.385 3.666 11.126 0.8673 -0.4459 1.3433 17693TIP3 H2 9654 2.373 3.580 11.002 2.1283 -1.1978 1.7195 17694TIP3 OH2 9655 8.181 8.533 9.375 0.2205 0.0383 0.4256 17694TIP3 H1 9656 8.208 8.594 9.444 -1.1183 0.6102 0.4715 17694TIP3 H2 9657 8.135 8.463 9.421 0.9605 -0.5646 0.2782 17695TIP3 OH2 9658 4.940 2.709 12.221 -0.0560 -0.7291 -0.0527 17695TIP3 H1 9659 5.008 2.776 12.226 0.3274 -0.9876 -1.4786 17695TIP3 H2 9660 4.974 2.644 12.160 -2.4144 0.1533 -2.5137 17696TIP3 OH2 9661 2.451 10.751 11.992 -0.2047 -1.0375 -0.5764 17696TIP3 H1 9662 2.457 10.750 11.896 -0.0896 -0.8701 -0.5728 17696TIP3 H2 9663 2.541 10.767 12.020 -0.5137 0.7410 -0.4889 17697TIP3 OH2 9664 1.455 11.606 9.460 0.0399 0.2173 -0.0850 17697TIP3 H1 9665 1.493 11.518 9.456 -0.8065 -0.2001 0.6337 17697TIP3 H2 9666 1.393 11.608 9.386 -0.3259 0.0100 0.2104 17698TIP3 OH2 9667 2.576 1.493 10.920 0.0376 0.2021 -0.4265 17698TIP3 H1 9668 2.669 1.513 10.918 0.2847 -0.8864 -2.5493 17698TIP3 H2 9669 2.571 1.400 10.898 -1.5200 0.0070 0.5775 17699TIP3 OH2 9670 7.502 0.456 1.848 -0.1265 -0.1839 -0.8803 17699TIP3 H1 9671 7.421 0.446 1.899 0.2701 -0.1559 -0.2347 17699TIP3 H2 9672 7.472 0.481 1.760 -0.9150 -1.8016 -1.1141 17700TIP3 OH2 9673 4.295 0.495 11.351 0.1895 -0.0886 -0.3143 17700TIP3 H1 9674 4.237 0.433 11.308 0.2989 0.2177 -0.9154 17700TIP3 H2 9675 4.318 0.558 11.282 1.4444 -0.3550 -0.1577 17701TIP3 OH2 9676 6.766 1.940 13.250 -0.3727 0.3332 -0.8387 17701TIP3 H1 9677 6.797 2.030 13.260 -1.1645 0.5807 -0.5642 17701TIP3 H2 9678 6.698 1.945 13.184 -1.0914 0.1011 -0.1304 17702TIP3 OH2 9679 0.257 11.220 3.380 0.3060 -0.3089 0.3235 17702TIP3 H1 9680 0.307 11.160 3.326 -1.1872 -0.8295 -0.5384 17702TIP3 H2 9681 0.168 11.215 3.346 -0.0107 1.8806 0.6795 17703TIP3 OH2 9682 6.581 11.190 2.271 -0.2528 0.1616 -0.2531 17703TIP3 H1 9683 6.644 11.262 2.269 0.5212 -0.4993 0.1113 17703TIP3 H2 9684 6.510 11.219 2.213 0.1840 1.0880 -0.3411 17704TIP3 OH2 9685 9.306 11.579 12.012 -0.0519 0.7062 -0.5997 17704TIP3 H1 9686 9.363 11.616 11.944 -0.4014 -0.8713 -1.8214 17704TIP3 H2 9687 9.225 11.631 12.006 0.3112 1.2751 -0.6396 17705TIP3 OH2 9688 8.883 10.691 13.437 0.1336 0.3063 -0.1881 17705TIP3 H1 9689 8.856 10.781 13.415 0.4377 0.3274 -0.4843 17705TIP3 H2 9690 8.801 10.646 13.458 -0.1317 0.4034 -0.9694 17706TIP3 OH2 9691 4.446 3.433 11.537 -0.2234 -0.3345 0.2536 17706TIP3 H1 9692 4.385 3.504 11.519 0.3266 0.4918 1.5011 17706TIP3 H2 9693 4.403 3.381 11.606 -1.7535 -2.7350 -2.3146 17707TIP3 OH2 9694 1.405 11.382 2.932 -0.5205 -0.5192 1.0810 17707TIP3 H1 9695 1.367 11.295 2.932 -0.0418 -0.7377 1.8465 17707TIP3 H2 9696 1.401 11.411 3.023 -0.3394 0.1079 0.8991 17708TIP3 OH2 9697 5.388 2.141 0.262 0.5695 0.1267 -0.0099 17708TIP3 H1 9698 5.417 2.174 0.177 0.9386 1.6641 0.6850 17708TIP3 H2 9699 5.402 2.213 0.322 0.7040 -1.0754 1.4594 17709TIP3 OH2 9700 2.817 1.232 1.911 -0.2367 -0.3264 0.0260 17709TIP3 H1 9701 2.754 1.184 1.857 -1.0765 -0.0133 0.7051 17709TIP3 H2 9702 2.875 1.164 1.947 -0.3985 -0.6506 -0.3247 17710TIP3 OH2 9703 0.938 7.585 0.128 0.3898 -0.0001 -0.0420 17710TIP3 H1 9704 0.963 7.630 0.048 1.0199 0.4401 0.3965 17710TIP3 H2 9705 1.019 7.577 0.178 0.0915 -0.6975 0.3423 17711TIP3 OH2 9706 11.009 4.293 9.114 0.0193 -0.1079 -0.0067 17711TIP3 H1 9707 11.025 4.289 9.019 -0.1243 0.4473 -0.0589 17711TIP3 H2 9708 10.997 4.387 9.132 2.3635 0.0869 0.9448 17712TIP3 OH2 9709 6.270 2.012 12.498 -0.6315 -0.3213 -0.1520 17712TIP3 H1 9710 6.249 1.946 12.564 -0.1789 -1.5385 -1.1869 17712TIP3 H2 9711 6.308 1.962 12.425 1.8403 1.2730 -0.0995 17713TIP3 OH2 9712 6.052 2.022 0.132 0.0745 0.7156 0.1863 17713TIP3 H1 9713 6.000 2.085 0.182 1.1775 0.7436 1.3423 17713TIP3 H2 9714 6.083 1.959 0.197 -0.7151 -0.8737 -0.8848 17714TIP3 OH2 9715 4.741 1.081 0.627 0.3582 -0.1478 0.3249 17714TIP3 H1 9716 4.739 1.038 0.541 0.0366 1.2407 -0.4042 17714TIP3 H2 9717 4.801 1.028 0.679 0.6422 -0.9674 -0.7987 17715TIP3 OH2 9718 3.101 1.446 12.254 -0.0607 0.6689 0.3955 17715TIP3 H1 9719 3.038 1.472 12.188 -1.5603 -0.8920 1.1245 17715TIP3 H2 9720 3.184 1.439 12.207 -1.0503 -0.2643 -1.3199 17716TIP3 OH2 9721 10.411 9.759 8.435 0.3385 0.3268 0.1486 17716TIP3 H1 9722 10.344 9.739 8.501 -1.4516 0.3333 -1.5951 17716TIP3 H2 9723 10.478 9.691 8.447 -0.4769 -0.3144 1.2499 17717TIP3 OH2 9724 0.484 10.856 2.837 -0.7351 -0.1270 0.1630 17717TIP3 H1 9725 0.422 10.802 2.789 -0.4886 -0.0738 -0.2158 17717TIP3 H2 9726 0.480 10.822 2.927 -2.5002 0.9270 0.5369 17718TIP3 OH2 9727 6.786 0.347 3.032 0.7251 0.2962 0.1481 17718TIP3 H1 9728 6.815 0.257 3.045 -0.5612 -0.0899 0.5104 17718TIP3 H2 9729 6.704 0.353 3.081 1.1609 1.8820 0.7275 17719TIP3 OH2 9730 2.412 3.804 9.129 -0.1292 -0.0406 0.0842 17719TIP3 H1 9731 2.365 3.791 9.046 0.0481 1.5211 -0.2890 17719TIP3 H2 9732 2.371 3.743 9.190 -4.0078 2.4495 0.3120 17720TIP3 OH2 9733 6.513 9.995 3.924 -0.2353 0.1613 0.7139 17720TIP3 H1 9734 6.450 9.966 3.990 -2.8329 -0.3498 -1.7426 17720TIP3 H2 9735 6.458 10.031 3.854 2.1627 -0.8642 -1.8680 17721TIP3 OH2 9736 11.108 2.217 4.118 -0.2142 0.2725 0.2659 17721TIP3 H1 9737 11.068 2.137 4.083 1.4998 -0.0873 -0.9916 17721TIP3 H2 9738 11.059 2.288 4.076 1.1955 -0.1491 -2.3159 17722TIP3 OH2 9739 0.748 7.057 1.660 0.3334 -0.9549 -0.0610 17722TIP3 H1 9740 0.707 6.972 1.644 -1.4138 -0.2913 0.6331 17722TIP3 H2 9741 0.683 7.121 1.631 0.0043 0.1625 2.7985 17723TIP3 OH2 9742 6.750 10.438 10.890 -0.2314 -0.0479 0.1319 17723TIP3 H1 9743 6.762 10.375 10.960 -0.3973 0.1208 0.3135 17723TIP3 H2 9744 6.656 10.455 10.889 -0.1643 0.3328 0.2043 17724TIP3 OH2 9745 7.955 6.716 1.232 -0.4866 -0.3676 -0.1630 17724TIP3 H1 9746 7.966 6.809 1.209 0.2195 -0.1293 1.0802 17724TIP3 H2 9747 7.926 6.717 1.323 1.4682 -1.4131 0.5204 17725TIP3 OH2 9748 3.188 10.891 11.435 0.1789 -0.9158 0.6310 17725TIP3 H1 9749 3.128 10.894 11.360 0.4332 -1.0215 0.4208 17725TIP3 H2 9750 3.131 10.885 11.511 -0.0894 -0.4880 0.4647 17726TIP3 OH2 9751 3.104 1.343 0.609 0.1687 0.3014 -0.0592 17726TIP3 H1 9752 3.030 1.403 0.603 -0.8652 -0.4764 3.1416 17726TIP3 H2 9753 3.067 1.263 0.645 2.6215 0.0987 2.3100 17727TIP3 OH2 9754 0.896 7.320 11.859 0.2605 0.3207 0.1120 17727TIP3 H1 9755 0.823 7.279 11.811 0.0806 0.5649 0.1746 17727TIP3 H2 9756 0.892 7.413 11.834 1.3035 0.1268 -0.8443 17728TIP3 OH2 9757 9.311 11.641 8.855 -0.2619 0.2220 0.5079 17728TIP3 H1 9758 9.227 11.606 8.881 0.6110 -1.2669 1.4441 17728TIP3 H2 9759 9.364 11.564 8.835 0.5027 1.1568 -1.3410 17729TIP3 OH2 9760 9.959 1.831 2.842 0.6216 0.2924 -0.0678 17729TIP3 H1 9761 9.972 1.912 2.793 -0.3903 0.0873 -0.7030 17729TIP3 H2 9762 9.968 1.857 2.934 1.6375 0.8523 -0.3080 17730TIP3 OH2 9763 10.179 2.476 12.684 -0.3550 -0.7251 -0.0006 17730TIP3 H1 9764 10.274 2.464 12.693 -0.3362 -0.3719 0.3181 17730TIP3 H2 9765 10.142 2.391 12.707 -0.1856 -0.4507 1.3859 17731TIP3 OH2 9766 9.840 2.435 3.442 0.2524 0.2610 0.0602 17731TIP3 H1 9767 9.874 2.447 3.353 1.6023 -1.8418 0.2191 17731TIP3 H2 9768 9.914 2.400 3.492 -0.6975 0.6566 1.8380 17732TIP3 OH2 9769 5.980 4.104 2.004 -0.5134 -1.3235 -0.1822 17732TIP3 H1 9770 5.897 4.129 1.965 0.1629 -0.8523 -1.3632 17732TIP3 H2 9771 6.039 4.092 1.929 1.1341 0.7004 0.7029 17733TIP3 OH2 9772 8.264 3.466 12.642 0.2743 -0.0465 0.5978 17733TIP3 H1 9773 8.359 3.476 12.652 0.5408 1.2101 -2.0534 17733TIP3 H2 9774 8.227 3.514 12.716 1.8033 3.4452 -0.6499 17734TIP3 OH2 9775 8.649 2.506 11.199 -0.2001 0.1474 -0.2911 17734TIP3 H1 9776 8.607 2.564 11.136 0.5551 0.6120 -0.3803 17734TIP3 H2 9777 8.587 2.434 11.211 -0.8992 0.6879 -0.6033 17735TIP3 OH2 9778 7.903 10.399 3.406 -0.7394 -0.2540 1.0070 17735TIP3 H1 9779 7.933 10.488 3.389 -0.0129 -0.7915 -0.8965 17735TIP3 H2 9780 7.816 10.395 3.367 -0.3032 -0.6655 0.0380 17736TIP3 OH2 9781 0.161 7.688 10.726 -0.1864 0.3191 -0.2581 17736TIP3 H1 9782 0.182 7.723 10.813 0.4550 -0.4348 -0.0935 17736TIP3 H2 9783 0.173 7.762 10.667 -1.3051 1.0326 0.3581 17737TIP3 OH2 9784 3.195 3.220 1.463 -0.4781 -0.1157 0.0673 17737TIP3 H1 9785 3.129 3.150 1.464 0.6097 -1.1814 0.2647 17737TIP3 H2 9786 3.277 3.176 1.486 0.0822 1.4187 1.1723 17738TIP3 OH2 9787 8.116 3.210 1.263 -0.2246 -0.1468 -0.4079 17738TIP3 H1 9788 8.205 3.175 1.254 -0.3295 -0.2350 -1.1808 17738TIP3 H2 9789 8.123 3.300 1.230 -0.4433 -0.1888 -0.5691 17739TIP3 OH2 9790 10.225 11.190 1.802 -0.4349 0.0942 -0.2569 17739TIP3 H1 9791 10.292 11.162 1.740 1.3766 2.6664 0.4118 17739TIP3 H2 9792 10.144 11.191 1.751 1.0134 2.4193 -2.7707 17740TIP3 OH2 9793 3.904 4.696 11.698 0.6824 -0.1850 0.0478 17740TIP3 H1 9794 3.977 4.688 11.638 -1.5775 0.2102 -2.9903 17740TIP3 H2 9795 3.880 4.789 11.693 -0.6098 -0.4960 0.1992 17741TIP3 OH2 9796 9.981 2.965 12.093 -0.4660 -0.7897 -0.3958 17741TIP3 H1 9797 9.898 2.999 12.128 0.3897 0.2411 0.6934 17741TIP3 H2 9798 9.999 2.887 12.145 -0.1694 -0.3500 0.1654 17742TIP3 OH2 9799 4.271 11.449 11.943 0.0848 -0.2809 -0.6020 17742TIP3 H1 9800 4.218 11.387 11.893 -0.8700 0.2923 -0.3281 17742TIP3 H2 9801 4.229 11.534 11.929 1.0992 0.2439 -0.5974 17743TIP3 OH2 9802 2.720 9.574 13.063 0.1777 -0.2558 -0.0951 17743TIP3 H1 9803 2.753 9.598 13.150 0.1551 0.9678 -0.4133 17743TIP3 H2 9804 2.682 9.487 13.075 0.0419 -0.0392 1.1547 17744TIP3 OH2 9805 10.701 5.150 10.440 -0.3958 0.2842 0.0047 17744TIP3 H1 9806 10.701 5.226 10.382 -1.1655 -0.1257 -0.5456 17744TIP3 H2 9807 10.619 5.157 10.490 -0.0773 0.2567 0.5367 17745TIP3 OH2 9808 3.557 0.584 11.067 -0.2585 0.1858 0.4585 17745TIP3 H1 9809 3.585 0.494 11.083 -0.8166 0.2729 2.0181 17745TIP3 H2 9810 3.476 0.576 11.018 -0.4839 -0.1663 0.8919 17746TIP3 OH2 9811 10.530 2.616 4.317 -0.0158 0.1194 0.4987 17746TIP3 H1 9812 10.582 2.696 4.328 -1.4612 1.3689 -1.2186 17746TIP3 H2 9813 10.480 2.630 4.237 -0.4900 -2.4521 0.2553 17747TIP3 OH2 9814 9.822 6.705 11.842 -0.1814 0.0102 -0.1428 17747TIP3 H1 9815 9.870 6.786 11.857 0.4918 0.1967 -2.9349 17747TIP3 H2 9816 9.880 6.636 11.876 -0.4369 0.5711 1.5448 17748TIP3 OH2 9817 5.479 10.428 2.569 0.3114 -0.3768 -0.0415 17748TIP3 H1 9818 5.571 10.441 2.547 0.4059 -0.8938 0.0378 17748TIP3 H2 9819 5.469 10.333 2.574 0.0379 -0.3054 1.0114 17749TIP3 OH2 9820 2.819 7.222 1.199 -0.0209 1.0298 0.4064 17749TIP3 H1 9821 2.867 7.239 1.117 0.3491 -0.6808 0.2390 17749TIP3 H2 9822 2.803 7.309 1.235 -0.1278 1.8267 -1.4390 17750TIP3 OH2 9823 1.412 2.537 2.573 0.0849 -0.0342 -0.2661 17750TIP3 H1 9824 1.456 2.611 2.615 -0.7902 1.2906 -1.6060 17750TIP3 H2 9825 1.359 2.576 2.504 -0.6081 -1.9016 -0.8533 17751TIP3 OH2 9826 3.055 8.390 9.484 0.2949 0.3133 0.1207 17751TIP3 H1 9827 3.057 8.348 9.570 1.7798 0.8599 0.3734 17751TIP3 H2 9828 2.998 8.465 9.495 -2.6622 -1.6768 -0.4126 17752TIP3 OH2 9829 2.182 0.826 2.033 -0.2494 -0.4596 0.0908 17752TIP3 H1 9830 2.213 0.794 1.948 -1.7243 0.6999 -0.9296 17752TIP3 H2 9831 2.092 0.854 2.017 -0.4328 0.1478 1.9550 17753TIP3 OH2 9832 9.441 10.513 10.411 -0.2355 0.3278 -0.0779 17753TIP3 H1 9833 9.505 10.449 10.442 0.3289 -0.5225 -2.7487 17753TIP3 H2 9834 9.359 10.487 10.454 -0.1246 -2.5189 -1.3640 17754TIP3 OH2 9835 8.647 1.352 9.063 0.6821 0.4538 0.2162 17754TIP3 H1 9836 8.716 1.315 9.117 -1.7506 -0.4008 2.9744 17754TIP3 H2 9837 8.638 1.442 9.095 0.6695 0.6471 -0.3241 17755TIP3 OH2 9838 7.284 0.151 11.712 -0.1766 0.0565 0.4124 17755TIP3 H1 9839 7.195 0.187 11.710 -0.3260 -0.2474 1.3151 17755TIP3 H2 9840 7.317 0.173 11.799 0.4920 -0.1815 0.2235 17756TIP3 OH2 9841 6.428 8.164 1.824 -0.1555 -0.2088 0.6316 17756TIP3 H1 9842 6.519 8.192 1.831 -0.3130 0.2967 0.7053 17756TIP3 H2 9843 6.430 8.093 1.760 0.0976 0.7715 -0.4985 17757TIP3 OH2 9844 9.177 10.758 1.193 0.2227 -0.2435 -0.6535 17757TIP3 H1 9845 9.269 10.733 1.179 0.1996 -0.7341 0.0437 17757TIP3 H2 9846 9.127 10.685 1.155 0.1485 -0.9460 0.7434 17758TIP3 OH2 9847 5.344 3.733 3.938 0.4339 -0.1295 -0.3602 17758TIP3 H1 9848 5.409 3.688 3.884 1.3232 0.1769 0.4175 17758TIP3 H2 9849 5.322 3.670 4.006 2.5201 0.8824 1.4017 17759TIP3 OH2 9850 1.280 4.330 3.776 -0.1806 -0.6101 -0.2375 17759TIP3 H1 9851 1.361 4.364 3.813 1.1826 -0.4249 -3.1127 17759TIP3 H2 9852 1.299 4.238 3.757 -1.0207 -0.8505 0.0576 17760TIP3 OH2 9853 9.508 0.290 10.133 0.1894 -0.2440 0.3638 17760TIP3 H1 9854 9.450 0.364 10.120 -0.3223 -0.9307 -1.4894 17760TIP3 H2 9855 9.586 0.328 10.174 0.4494 1.5574 -1.6656 17761TIP3 OH2 9856 10.926 0.441 13.050 -0.0714 0.0988 -0.0561 17761TIP3 H1 9857 10.923 0.406 13.139 -0.0506 -0.2470 -0.1918 17761TIP3 H2 9858 10.997 0.393 13.007 -1.5863 -1.4565 -0.9745 17762TIP3 OH2 9859 0.748 10.924 0.866 0.1694 -0.5121 -0.4631 17762TIP3 H1 9860 0.724 11.016 0.873 1.8777 0.1707 -2.6339 17762TIP3 H2 9861 0.678 10.878 0.913 -0.8322 1.8356 0.5132 17763TIP3 OH2 9862 8.171 1.341 4.710 -0.0351 0.6674 0.0940 17763TIP3 H1 9863 8.255 1.295 4.710 0.0395 0.7909 0.7676 17763TIP3 H2 9864 8.160 1.372 4.800 0.2999 2.6699 -0.4934 17764TIP3 OH2 9865 9.797 11.295 11.216 -0.1595 0.7419 -0.2305 17764TIP3 H1 9866 9.709 11.321 11.188 -0.2386 -0.0877 -0.8063 17764TIP3 H2 9867 9.841 11.269 11.136 0.0990 -0.2988 0.2230 17765TIP3 OH2 9868 7.684 3.452 1.916 -0.0106 -0.4923 -0.1284 17765TIP3 H1 9869 7.673 3.370 1.963 -0.5172 -0.1362 0.3915 17765TIP3 H2 9870 7.750 3.434 1.850 0.9789 -0.8942 0.9522 17766TIP3 OH2 9871 1.260 2.639 12.805 -0.0607 0.5433 -0.6311 17766TIP3 H1 9872 1.284 2.723 12.767 -2.1530 1.0762 -0.9039 17766TIP3 H2 9873 1.320 2.628 12.879 -1.6533 3.7911 1.3411 17767TIP3 OH2 9874 1.614 3.649 2.441 0.1621 -0.1899 0.4152 17767TIP3 H1 9875 1.598 3.622 2.532 -0.3208 1.2408 0.7831 17767TIP3 H2 9876 1.704 3.623 2.424 0.9170 1.2262 1.9796 17768TIP3 OH2 9877 7.110 0.549 4.110 -0.1542 0.1895 0.3453 17768TIP3 H1 9878 7.189 0.592 4.144 1.4678 -1.3916 -1.1548 17768TIP3 H2 9879 7.107 0.575 4.018 -1.5485 0.4005 0.4320 17769TIP3 OH2 9880 10.169 3.475 11.582 0.2791 0.0716 0.6990 17769TIP3 H1 9881 10.095 3.499 11.638 -0.7607 1.9713 -1.3522 17769TIP3 H2 9882 10.130 3.416 11.516 0.3933 1.4670 -0.6831 17770TIP3 OH2 9883 1.691 9.363 13.390 0.6947 -0.1879 0.1909 17770TIP3 H1 9884 1.786 9.351 13.388 0.4768 -2.3860 0.9061 17770TIP3 H2 9885 1.662 9.312 13.466 -1.0341 0.7367 0.1928 17771TIP3 OH2 9886 5.224 8.838 3.775 -0.3237 -0.2297 0.2685 17771TIP3 H1 9887 5.188 8.837 3.687 -0.1005 0.8563 0.1526 17771TIP3 H2 9888 5.150 8.860 3.831 -0.5422 -1.2637 0.4014 17772TIP3 OH2 9889 6.198 2.874 12.006 -0.1786 -0.8860 0.2165 17772TIP3 H1 9890 6.173 2.963 11.982 2.8760 -0.2725 -1.1979 17772TIP3 H2 9891 6.118 2.823 11.995 -1.8468 1.5390 0.3884 17773TIP3 OH2 9892 2.647 1.035 2.666 0.1160 -0.0191 -0.0015 17773TIP3 H1 9893 2.625 1.044 2.573 -2.2709 -1.3926 0.3507 17773TIP3 H2 9894 2.567 1.061 2.712 0.8517 -0.5574 1.6425 17774TIP3 OH2 9895 3.880 8.907 10.254 -0.3600 0.2513 0.0582 17774TIP3 H1 9896 3.919 8.938 10.172 2.2765 -4.1850 -0.6989 17774TIP3 H2 9897 3.794 8.875 10.229 -0.7410 1.4856 -0.3014 17775TIP3 OH2 9898 5.066 1.209 1.280 0.2207 0.0183 0.7869 17775TIP3 H1 9899 5.128 1.212 1.207 -0.0473 -0.7704 0.5160 17775TIP3 H2 9900 4.984 1.243 1.244 -0.0108 -0.7177 0.6153 17776TIP3 OH2 9901 9.169 10.857 3.939 0.2364 0.3156 -0.1658 17776TIP3 H1 9902 9.243 10.819 3.985 0.0310 -0.2145 -0.2619 17776TIP3 H2 9903 9.154 10.942 3.982 -1.5306 -1.1791 2.4668 17777TIP3 OH2 9904 8.535 7.211 10.071 0.3718 0.1574 -0.0839 17777TIP3 H1 9905 8.518 7.305 10.059 0.0231 0.2154 0.8271 17777TIP3 H2 9906 8.449 7.173 10.088 0.4145 -0.4469 -1.0818 17778TIP3 OH2 9907 8.398 6.664 13.379 -0.7798 -0.2253 -0.6060 17778TIP3 H1 9908 8.312 6.698 13.407 0.8908 1.1974 3.5204 17778TIP3 H2 9909 8.406 6.580 13.423 0.3314 0.1173 -0.1317 17779TIP3 OH2 9910 10.911 8.993 0.425 0.4304 -0.5701 0.4906 17779TIP3 H1 9911 10.956 9.025 0.504 1.2400 1.6006 -0.7590 17779TIP3 H2 9912 10.981 8.968 0.366 -0.1772 -2.2066 0.4264 17780TIP3 OH2 9913 8.408 10.860 10.162 0.1913 -0.3479 -0.4798 17780TIP3 H1 9914 8.323 10.820 10.182 0.7001 -1.3052 -0.1864 17780TIP3 H2 9915 8.449 10.871 10.248 0.0529 0.8569 -0.5515 17781TIP3 OH2 9916 7.292 9.496 12.842 0.4070 0.3129 -0.8023 17781TIP3 H1 9917 7.356 9.533 12.781 -0.0594 0.2858 -1.3186 17781TIP3 H2 9918 7.266 9.569 12.897 0.5903 0.4117 -0.8433 17782TIP3 OH2 9919 3.099 8.414 12.532 0.3423 0.3692 0.3388 17782TIP3 H1 9920 3.071 8.488 12.586 1.0354 2.5857 -2.1254 17782TIP3 H2 9921 3.018 8.382 12.492 0.2327 0.9625 0.0708 17783TIP3 OH2 9922 5.724 1.086 4.702 0.3000 0.3498 -0.0901 17783TIP3 H1 9923 5.742 1.102 4.795 -0.4594 0.8326 -0.0169 17783TIP3 H2 9924 5.660 1.015 4.702 1.0240 -0.3263 -0.2948 17784TIP3 OH2 9925 1.738 5.953 8.677 -0.2966 0.4926 -0.1825 17784TIP3 H1 9926 1.787 6.006 8.740 1.2975 2.3740 -2.8584 17784TIP3 H2 9927 1.794 5.877 8.661 -0.5708 0.1577 0.4125 17785TIP3 OH2 9928 7.544 11.284 2.118 0.6095 -0.0156 -0.3558 17785TIP3 H1 9929 7.602 11.356 2.144 -0.3987 0.4426 0.6903 17785TIP3 H2 9930 7.589 11.205 2.148 -0.1600 0.4429 2.2321 17786TIP3 OH2 9931 10.062 9.928 11.834 -0.2774 0.5761 0.0276 17786TIP3 H1 9932 10.043 9.894 11.746 1.1005 1.7202 -0.7419 17786TIP3 H2 9933 10.095 10.016 11.819 0.7210 0.5093 1.6622 17787TIP3 OH2 9934 6.033 1.662 12.665 0.2670 -0.4389 -0.2464 17787TIP3 H1 9935 5.992 1.597 12.723 -0.4607 0.4020 0.2012 17787TIP3 H2 9936 6.049 1.615 12.583 -0.8525 -1.0079 -0.1493 17788TIP3 OH2 9937 4.513 11.085 10.889 -0.4019 0.0551 0.3057 17788TIP3 H1 9938 4.459 11.012 10.858 -2.6350 1.8438 -0.2818 17788TIP3 H2 9939 4.554 11.119 10.809 -1.3431 0.9338 0.1783 17789TIP3 OH2 9940 4.056 8.644 10.402 0.1925 -0.1373 -0.0013 17789TIP3 H1 9941 3.986 8.690 10.448 -0.4952 -0.8499 -0.3105 17789TIP3 H2 9942 4.011 8.588 10.339 1.0171 -1.1570 0.2932 17790TIP3 OH2 9943 3.879 1.054 9.750 -0.1675 0.0661 0.3824 17790TIP3 H1 9944 3.972 1.052 9.771 -0.3955 -2.0103 1.4539 17790TIP3 H2 9945 3.875 1.077 9.657 1.4565 -0.5749 0.1212 17791TIP3 OH2 9946 8.006 11.093 13.556 0.4420 0.3338 -0.3034 17791TIP3 H1 9947 8.010 11.003 13.589 -0.5338 0.5180 0.3847 17791TIP3 H2 9948 7.989 11.084 13.463 -1.3773 -0.2188 0.0451 17792TIP3 OH2 9949 10.159 4.861 2.633 0.3418 0.8555 -0.5846 17792TIP3 H1 9950 10.223 4.912 2.683 1.5208 -0.1695 -0.9964 17792TIP3 H2 9951 10.158 4.903 2.546 -1.6378 2.5784 0.1888 17793TIP3 OH2 9952 10.349 3.873 13.025 -0.6110 -0.2762 0.1118 17793TIP3 H1 9953 10.259 3.860 13.055 -0.6815 -0.6883 -0.2664 17793TIP3 H2 9954 10.371 3.791 12.981 0.2728 -0.5525 1.0210 17794TIP3 OH2 9955 6.851 2.397 2.319 -0.3660 -0.1867 0.5547 17794TIP3 H1 9956 6.936 2.438 2.333 -0.5329 -0.1255 1.4708 17794TIP3 H2 9957 6.871 2.315 2.274 -0.1201 1.3991 -2.4622 17795TIP3 OH2 9958 8.510 6.143 8.997 -0.5856 -0.2606 -0.3992 17795TIP3 H1 9959 8.426 6.100 8.984 -0.0006 -1.1537 -1.4953 17795TIP3 H2 9960 8.541 6.161 8.908 0.0826 0.6547 0.0035 17796TIP3 OH2 9961 8.692 10.297 11.923 -1.0737 -0.5232 0.3497 17796TIP3 H1 9962 8.663 10.387 11.908 -2.7010 -1.3346 -2.0559 17796TIP3 H2 9963 8.616 10.244 11.901 0.6065 -2.5761 -0.8023 17797TIP3 OH2 9964 1.647 2.742 9.540 0.0692 -0.2264 0.2487 17797TIP3 H1 9965 1.736 2.716 9.562 -0.1482 -1.3455 -0.1325 17797TIP3 H2 9966 1.610 2.774 9.623 0.5774 -0.4937 0.5803 17798TIP3 OH2 9967 9.400 9.287 3.618 -0.4089 -0.0612 -0.1101 17798TIP3 H1 9968 9.306 9.275 3.625 -0.2034 -1.7954 -0.0727 17798TIP3 H2 9969 9.416 9.372 3.659 -1.8034 -0.3135 1.0317 17799TIP3 OH2 9970 2.644 6.875 10.753 0.0827 0.1961 0.3810 17799TIP3 H1 9971 2.588 6.871 10.675 -0.4265 1.5906 0.6350 17799TIP3 H2 9972 2.585 6.857 10.826 0.1095 0.8965 0.5874 17800TIP3 OH2 9973 0.302 9.829 3.725 0.1778 -0.2173 0.4231 17800TIP3 H1 9974 0.227 9.774 3.745 0.0135 0.2232 1.0514 17800TIP3 H2 9975 0.335 9.858 3.810 0.9637 -0.2717 0.1511 17801TIP3 OH2 9976 6.135 7.896 12.895 0.0128 0.2313 -0.3209 17801TIP3 H1 9977 6.086 7.959 12.947 -1.2575 -0.6638 -0.3700 17801TIP3 H2 9978 6.163 7.830 12.958 1.3206 0.8020 -0.2694 17802TIP3 OH2 9979 3.248 2.661 2.689 -0.1788 -0.3613 -0.2548 17802TIP3 H1 9980 3.253 2.751 2.658 2.1560 -0.8159 -1.3942 17802TIP3 H2 9981 3.170 2.660 2.745 -2.7922 1.3190 -3.4890 17803TIP3 OH2 9982 9.989 2.490 10.200 -0.1787 -0.3985 -0.3587 17803TIP3 H1 9983 10.002 2.563 10.260 -0.0205 1.0956 -2.1022 17803TIP3 H2 9984 9.930 2.431 10.245 3.2096 -1.5895 3.0661 17804TIP3 OH2 9985 11.426 9.936 10.456 0.0511 -0.6294 -0.1732 17804TIP3 H1 9986 11.349 9.993 10.457 -0.0844 -0.7533 -1.8650 17804TIP3 H2 9987 11.408 9.871 10.389 2.3556 0.4303 -1.9835 17805TIP3 OH2 9988 8.878 10.996 1.183 0.3595 0.4439 -0.3625 17805TIP3 H1 9989 8.973 11.014 1.181 0.3431 0.4725 -1.6085 17805TIP3 H2 9990 8.868 10.929 1.250 1.2163 0.6896 0.0320 17806TIP3 OH2 9991 11.041 0.224 1.690 -0.1479 -0.1662 -0.0571 17806TIP3 H1 9992 11.090 0.164 1.633 0.5346 -0.8509 1.1922 17806TIP3 H2 9993 11.072 0.203 1.778 -0.0740 1.8705 0.4548 17807TIP3 OH2 9994 10.848 1.868 12.552 -0.5092 0.2811 0.3109 17807TIP3 H1 9995 10.884 1.800 12.496 0.0503 0.8190 0.0008 17807TIP3 H2 9996 10.836 1.827 12.637 -0.7175 -0.3568 -0.0233 17808TIP3 OH2 9997 2.689 3.406 0.329 0.1857 -0.2027 0.1214 17808TIP3 H1 9998 2.595 3.396 0.314 0.0399 -1.2893 1.4965 17808TIP3 H2 9999 2.726 3.319 0.312 0.7488 -0.0984 0.7479 17809TIP3 OH210000 9.503 1.202 9.759 -0.2624 -0.2436 -0.3628 17809TIP3 H110001 9.417 1.167 9.784 -0.3981 1.1030 1.2238 17809TIP3 H210002 9.564 1.162 9.821 0.5319 -2.2065 -2.2819 17810TIP3 OH210003 7.776 3.224 0.887 -0.6966 -0.0404 -1.1859 17810TIP3 H110004 7.761 3.130 0.876 0.4797 -0.5872 1.2288 17810TIP3 H210005 7.816 3.232 0.973 -0.6838 2.6984 -1.3596 17811TIP3 OH210006 8.518 0.856 2.640 0.2917 -0.5129 -0.0886 17811TIP3 H110007 8.554 0.927 2.693 -0.3860 -0.0909 -0.1845 17811TIP3 H210008 8.594 0.822 2.592 0.8434 -0.6531 0.8589 17812TIP3 OH210009 5.543 3.466 1.309 -0.1822 -0.2458 -0.1122 17812TIP3 H110010 5.492 3.462 1.229 1.2430 1.3818 -1.1737 17812TIP3 H210011 5.509 3.395 1.363 -2.1826 -0.4484 -1.5369 17813TIP3 OH210012 1.922 0.938 1.934 -0.8453 0.0127 -1.1048 17813TIP3 H110013 1.892 0.934 2.025 0.2964 -0.4587 -0.7327 17813TIP3 H210014 1.859 0.995 1.890 -0.5107 1.5942 0.3616 17814TIP3 OH210015 1.432 7.739 8.794 0.1901 0.4390 -0.8323 17814TIP3 H110016 1.524 7.766 8.786 0.3842 0.1662 0.2545 17814TIP3 H210017 1.384 7.821 8.804 0.5294 0.5214 0.3052 17815TIP3 OH210018 5.841 4.182 3.454 -0.0141 0.3906 -0.6600 17815TIP3 H110019 5.866 4.273 3.439 -0.7019 1.1450 2.1298 17815TIP3 H210020 5.857 4.169 3.548 -0.3895 -2.2350 -0.9015 17816TIP3 OH210021 4.330 10.691 0.586 0.5777 0.5221 0.0013 17816TIP3 H110022 4.359 10.776 0.552 1.3345 0.0673 -0.5307 17816TIP3 H210023 4.404 10.632 0.569 0.4180 -0.0507 1.1580 17817TIP3 OH210024 6.228 9.397 10.365 -0.3293 -0.4087 0.2691 17817TIP3 H110025 6.314 9.436 10.354 0.2529 -1.3976 1.1665 17817TIP3 H210026 6.180 9.460 10.419 -0.3653 0.3885 -0.6611 17818TIP3 OH210027 4.309 4.753 9.781 -0.1717 -0.0160 -0.6865 17818TIP3 H110028 4.323 4.805 9.860 -0.4668 -1.4020 0.3230 17818TIP3 H210029 4.316 4.816 9.709 1.1575 1.1143 0.3605 17819TIP3 OH210030 7.887 8.235 1.901 0.5678 -0.0210 -0.1862 17819TIP3 H110031 7.957 8.299 1.885 0.2531 0.7077 1.2109 17819TIP3 H210032 7.813 8.288 1.930 0.2789 -1.0144 0.9500 17820TIP3 OH210033 10.919 5.322 13.205 -0.1777 -0.2763 0.0069 17820TIP3 H110034 10.921 5.233 13.171 1.4163 0.4033 -1.8455 17820TIP3 H210035 10.875 5.373 13.137 -0.3662 0.5019 0.6951 17821TIP3 OH210036 9.249 5.065 12.537 -0.1787 0.0241 0.4455 17821TIP3 H110037 9.316 5.122 12.575 -0.5811 1.2873 -0.6768 17821TIP3 H210038 9.277 4.976 12.561 1.7645 0.5234 0.2237 17822TIP3 OH210039 5.741 3.991 1.184 -0.5072 -0.6383 -0.1092 17822TIP3 H110040 5.669 4.014 1.125 -1.4586 -1.4182 0.7228 17822TIP3 H210041 5.757 3.898 1.168 0.4142 -0.4419 -0.3812 17823TIP3 OH210042 6.652 3.677 1.335 -0.0470 0.2919 0.0515 17823TIP3 H110043 6.723 3.742 1.334 0.2157 0.0250 0.8036 17823TIP3 H210044 6.669 3.624 1.412 -1.4766 0.6741 0.6684 17824TIP3 OH210045 7.708 0.661 12.904 0.6047 0.0396 -0.5914 17824TIP3 H110046 7.656 0.724 12.853 0.3399 0.2339 -0.0899 17824TIP3 H210047 7.642 0.609 12.951 0.8627 0.4630 0.2588 17825TIP3 OH210048 8.003 1.988 4.373 -0.0071 0.0492 -0.5110 17825TIP3 H110049 8.007 1.911 4.430 0.4811 1.8257 2.0763 17825TIP3 H210050 7.922 1.978 4.324 -1.0952 -1.0746 1.3947 17826TIP3 OH210051 2.120 2.173 13.015 0.0185 -0.4806 -0.0529 17826TIP3 H110052 2.190 2.117 13.048 -0.0386 -1.4445 -1.5098 17826TIP3 H210053 2.146 2.194 12.925 -0.5078 0.9416 0.0968 17827TIP3 OH210054 3.562 1.935 12.033 -0.8772 0.3977 -0.3418 17827TIP3 H110055 3.589 1.956 11.943 -0.3603 0.6164 -0.1399 17827TIP3 H210056 3.583 2.013 12.084 -0.1584 -0.1134 0.1696 17828TIP3 OH210057 9.506 3.478 10.890 0.4308 -0.1394 0.0220 17828TIP3 H110058 9.553 3.487 10.972 1.4327 0.8142 -0.6211 17828TIP3 H210059 9.483 3.385 10.885 1.4788 -0.4551 0.7733 17829TIP3 OH210060 6.228 8.638 4.257 0.9266 0.2355 0.0377 17829TIP3 H110061 6.272 8.693 4.323 1.6524 -1.0358 0.6577 17829TIP3 H210062 6.234 8.688 4.176 1.3381 1.1881 0.6378 17830TIP3 OH210063 0.451 0.813 9.431 -0.0951 0.2078 -0.2540 17830TIP3 H110064 0.477 0.720 9.432 0.1773 0.2802 -0.3062 17830TIP3 H210065 0.527 0.859 9.468 -0.4283 0.3649 0.2479 17831TIP3 OH210066 4.352 9.257 10.526 -0.4836 0.4423 -0.7305 17831TIP3 H110067 4.443 9.230 10.538 -1.3192 -3.1360 -1.3786 17831TIP3 H210068 4.301 9.195 10.578 -2.5993 2.8179 0.2391 17832TIP3 OH210069 4.788 1.609 0.714 -0.0370 0.4931 -0.1465 17832TIP3 H110070 4.829 1.591 0.799 -0.4826 1.8971 0.4086 17832TIP3 H210071 4.746 1.527 0.689 1.7594 -0.5104 0.0269 17833TIP3 OH210072 11.437 10.836 9.661 0.0666 0.0195 0.1423 17833TIP3 H110073 11.400 10.924 9.662 1.1041 0.4759 0.7506 17833TIP3 H210074 11.445 10.813 9.754 1.1337 -0.1213 0.0271 17834TIP3 OH210075 8.274 1.812 13.112 -0.4650 -0.8339 -0.4124 17834TIP3 H110076 8.239 1.776 13.031 -0.3475 1.7093 -1.6796 17834TIP3 H210077 8.369 1.811 13.099 -0.4279 -0.7493 -0.1531 17835TIP3 OH210078 0.828 3.540 11.539 0.0543 -0.2827 -0.3650 17835TIP3 H110079 0.797 3.513 11.626 -0.5067 -1.8441 -1.0051 17835TIP3 H210080 0.918 3.507 11.534 0.0128 -0.3827 -0.4538 17836TIP3 OH210081 2.348 3.919 1.555 0.5689 0.6014 -0.5813 17836TIP3 H110082 2.294 3.962 1.489 1.9384 -0.1342 -2.2517 17836TIP3 H210083 2.344 3.826 1.532 0.0726 0.1510 1.1606 17837TIP3 OH210084 6.250 2.178 1.790 -0.2334 0.0277 0.3854 17837TIP3 H110085 6.282 2.124 1.862 0.7446 2.0678 1.5440 17837TIP3 H210086 6.316 2.166 1.721 -0.2703 -0.6044 0.4518 17838TIP3 OH210087 6.097 1.828 3.956 0.3444 0.0242 0.4822 17838TIP3 H110088 6.188 1.842 3.932 0.4922 0.8760 1.4940 17838TIP3 H210089 6.082 1.735 3.938 1.6207 -0.2990 0.9859 17839TIP3 OH210090 7.686 1.058 11.917 -0.6835 -0.3018 0.3835 17839TIP3 H110091 7.632 1.091 11.845 -0.8137 0.3385 0.7663 17839TIP3 H210092 7.761 1.118 11.920 -0.3432 -0.7243 0.3520 17840TIP3 OH210093 6.229 5.365 0.269 0.8111 0.0674 0.6064 17840TIP3 H110094 6.276 5.437 0.227 0.1499 1.2218 1.7480 17840TIP3 H210095 6.298 5.306 0.300 1.3197 -0.6241 -1.6448 17841TIP3 OH210096 2.013 1.727 13.077 -0.2351 -0.0376 -0.2137 17841TIP3 H110097 2.087 1.668 13.071 -1.1927 -1.4727 1.3097 17841TIP3 H210098 2.029 1.793 13.009 2.7640 0.1335 0.5452 17842TIP3 OH210099 9.260 7.094 0.638 -0.4424 0.1675 -0.1467 17842TIP3 H110100 9.326 7.054 0.581 1.3481 1.2904 1.0427 17842TIP3 H210101 9.178 7.084 0.590 0.5308 -1.5207 -1.5646 17843TIP3 OH210102 10.530 8.610 12.395 0.2028 -0.3902 0.3716 17843TIP3 H110103 10.439 8.581 12.399 -0.0735 0.5802 2.5093 17843TIP3 H210104 10.537 8.656 12.311 -0.0180 -4.1453 -1.9163 17844TIP3 OH210105 5.070 6.707 10.643 -1.1584 -0.9412 0.5118 17844TIP3 H110106 5.100 6.620 10.672 0.9999 -0.3510 0.2322 17844TIP3 H210107 5.081 6.705 10.548 1.5806 0.4764 0.6937 17845TIP3 OH210108 6.002 0.141 4.121 0.0574 -0.7257 0.2375 17845TIP3 H110109 5.930 0.194 4.154 -0.9455 -0.3159 -2.3779 17845TIP3 H210110 5.974 0.051 4.135 -0.9765 -0.5698 -0.6507 17846TIP3 OH210111 6.295 9.506 2.281 -0.3750 0.1106 -0.0864 17846TIP3 H110112 6.284 9.429 2.337 -2.4416 -0.7567 -1.5696 17846TIP3 H210113 6.390 9.522 2.281 0.2194 -2.8793 -0.3194 17847TIP3 OH210114 5.860 7.248 9.738 -0.1130 -0.1281 -0.4828 17847TIP3 H110115 5.902 7.219 9.657 1.2239 1.3058 -0.3598 17847TIP3 H210116 5.801 7.319 9.711 -0.4335 -0.3229 -0.3098 17848TIP3 OH210117 9.454 0.041 11.289 -0.3723 -0.0537 0.0507 17848TIP3 H110118 9.366 0.010 11.308 0.4528 -0.8034 3.2088 17848TIP3 H210119 9.456 0.131 11.322 0.0259 -0.0304 -0.0341 17849TIP3 OH210120 3.838 6.422 11.449 -0.2975 -0.0960 0.0120 17849TIP3 H110121 3.768 6.476 11.412 0.9441 1.0817 -0.7361 17849TIP3 H210122 3.917 6.475 11.439 0.7320 -1.4233 0.7193 17850TIP3 OH210123 7.737 1.505 10.612 0.0867 -0.8406 -0.2733 17850TIP3 H110124 7.811 1.518 10.552 -0.0759 2.0890 0.0116 17850TIP3 H210125 7.768 1.540 10.696 -1.1226 -0.8929 0.2113 17851TIP3 OH210126 6.513 7.348 8.856 0.2948 -0.0271 -0.4917 17851TIP3 H110127 6.444 7.407 8.886 1.0727 0.5542 0.2054 17851TIP3 H210128 6.588 7.369 8.911 0.6846 -1.4669 -0.4408 17852TIP3 OH210129 4.314 9.346 12.431 0.0358 -0.4361 -0.1878 17852TIP3 H110130 4.316 9.379 12.521 -1.4089 1.9138 -0.9362 17852TIP3 H210131 4.236 9.387 12.392 0.6320 -1.3723 -2.5139 17853TIP3 OH210132 7.921 8.368 2.494 0.5787 0.2918 -0.1048 17853TIP3 H110133 8.000 8.419 2.475 0.5186 1.3346 2.0541 17853TIP3 H210134 7.944 8.316 2.571 -0.7254 0.4262 0.4075 17854TIP3 OH210135 5.039 10.588 9.517 -0.1862 -0.2331 -0.1850 17854TIP3 H110136 5.096 10.512 9.533 -0.6380 -0.1716 2.1780 17854TIP3 H210137 4.958 10.567 9.564 -0.9607 0.9903 -0.9339 17855TIP3 OH210138 2.746 5.363 13.487 0.7655 0.5450 -0.0951 17855TIP3 H110139 2.716 5.397 13.403 0.1455 0.4118 0.0700 17855TIP3 H210140 2.729 5.269 13.483 -0.7453 0.7443 0.7727 17856TIP3 OH210141 2.908 1.250 4.250 0.0240 0.8355 0.1984 17856TIP3 H110142 2.857 1.240 4.330 0.5278 2.5874 0.7757 17856TIP3 H210143 2.953 1.334 4.260 2.6463 -0.3734 -0.4857 17857TIP3 OH210144 8.286 7.117 13.561 -0.1521 0.2104 -0.0083 17857TIP3 H110145 8.212 7.155 13.514 -2.0183 0.7188 3.0367 17857TIP3 H210146 8.255 7.029 13.586 1.3773 -0.6369 -0.9882 17858TIP3 OH210147 6.555 0.325 12.821 -0.5422 -0.5283 -0.4933 17858TIP3 H110148 6.642 0.285 12.829 -0.1614 -0.0875 -2.2001 17858TIP3 H210149 6.516 0.314 12.908 0.9498 -1.3446 0.1051 17859TIP3 OH210150 4.683 0.203 13.006 -0.2679 -0.2321 0.0281 17859TIP3 H110151 4.606 0.259 13.001 -0.4837 -0.5504 -0.2023 17859TIP3 H210152 4.753 0.261 13.037 -1.0191 -0.3593 2.0720 17860TIP3 OH210153 8.280 9.969 9.226 0.3597 -0.4729 0.1252 17860TIP3 H110154 8.297 9.919 9.147 0.8453 -1.7080 0.9813 17860TIP3 H210155 8.357 9.953 9.281 0.4651 1.1109 0.4938 17861TIP3 OH210156 2.847 6.142 11.418 -0.0713 0.1267 -0.2578 17861TIP3 H110157 2.838 6.175 11.328 0.4821 0.9290 -0.0314 17861TIP3 H210158 2.831 6.219 11.473 -1.8819 -0.6622 0.3929 17862TIP3 OH210159 9.803 2.964 1.676 -0.1891 0.5780 0.1502 17862TIP3 H110160 9.734 2.960 1.609 0.2024 1.2620 -0.3027 17862TIP3 H210161 9.829 3.056 1.678 -0.1352 0.5486 1.1886 17863TIP3 OH210162 6.044 4.205 0.644 -0.7553 -0.1204 -0.5115 17863TIP3 H110163 6.122 4.227 0.592 -1.0625 0.0804 -0.8910 17863TIP3 H210164 6.057 4.251 0.727 -0.1726 -0.5888 -0.3351 17864TIP3 OH210165 11.089 11.631 12.888 0.4400 0.3144 -0.1322 17864TIP3 H110166 11.005 11.642 12.933 1.2229 -0.2545 1.5340 17864TIP3 H210167 11.076 11.554 12.832 0.0512 -0.2052 0.6501 17865TIP3 OH210168 4.824 7.666 12.729 0.7866 -0.2029 0.4320 17865TIP3 H110169 4.859 7.740 12.680 2.5293 -1.0555 0.2952 17865TIP3 H210170 4.845 7.589 12.675 -0.3457 -0.8628 0.8976 17866TIP3 OH210171 10.944 0.201 -0.008 -0.2191 -0.2857 0.3229 17866TIP3 H110172 10.856 0.166 0.006 -0.7172 0.8650 0.2186 17866TIP3 H210173 10.953 0.270 0.058 -0.2154 1.0192 -0.9885 17867TIP3 OH210174 3.150 8.763 4.674 -0.5400 0.0222 -0.2174 17867TIP3 H110175 3.107 8.678 4.659 0.9162 -1.2001 1.8591 17867TIP3 H210176 3.218 8.767 4.607 -0.9346 -0.2062 -0.6436 17868TIP3 OH210177 3.883 2.732 1.666 0.2256 0.0605 0.2968 17868TIP3 H110178 3.937 2.799 1.625 0.5646 -0.4665 -0.1441 17868TIP3 H210179 3.924 2.716 1.751 0.4995 -0.0048 0.1552 17869TIP3 OH210180 1.064 9.712 9.863 0.1618 -0.2529 -0.4009 17869TIP3 H110181 1.137 9.760 9.824 1.2336 -0.9366 0.7050 17869TIP3 H210182 0.988 9.767 9.847 0.8690 0.3678 -1.7856 17870TIP3 OH210183 7.871 7.045 4.824 -0.3406 0.0240 -0.0129 17870TIP3 H110184 7.846 7.132 4.856 0.3289 -0.1753 1.1042 17870TIP3 H210185 7.925 7.063 4.747 0.4065 0.6386 0.6321 17871TIP3 OH210186 2.995 10.536 2.764 -0.4483 0.2931 0.2598 17871TIP3 H110187 3.075 10.575 2.728 -0.7030 1.0947 0.5213 17871TIP3 H210188 2.982 10.456 2.714 0.9529 -0.2621 0.7465 17872TIP3 OH210189 7.935 7.661 2.571 0.0162 0.0577 -0.3841 17872TIP3 H110190 7.988 7.709 2.507 -0.4323 1.8496 0.5150 17872TIP3 H210191 7.997 7.600 2.612 1.1114 1.2245 -0.2354 17873TIP3 OH210192 6.848 11.349 12.604 0.2434 0.3104 0.1634 17873TIP3 H110193 6.899 11.270 12.620 -1.3235 -0.4042 1.9574 17873TIP3 H210194 6.776 11.320 12.548 0.5862 0.8505 -0.5725 17874TIP3 OH210195 6.205 0.704 3.160 -0.4859 0.2784 0.5221 17874TIP3 H110196 6.221 0.795 3.134 0.1940 0.4178 1.3842 17874TIP3 H210197 6.241 0.652 3.089 0.2115 0.6738 0.5721 17875TIP3 OH210198 8.272 8.377 0.118 -0.2726 -0.4790 -0.5015 17875TIP3 H110199 8.185 8.337 0.115 0.2887 -1.6943 -1.4782 17875TIP3 H210200 8.307 8.351 0.204 -0.5601 -0.7092 -0.4517 17876TIP3 OH210201 8.000 9.747 4.612 0.1573 0.3956 0.4083 17876TIP3 H110202 8.004 9.651 4.606 -0.4305 0.3747 0.3598 17876TIP3 H210203 7.913 9.766 4.644 0.7639 0.8562 1.8542 17877TIP3 OH210204 6.376 0.758 5.309 0.7504 0.7279 -0.3724 17877TIP3 H110205 6.426 0.811 5.371 0.2998 3.4972 -2.2043 17877TIP3 H210206 6.286 0.787 5.320 -0.1860 -2.2353 0.9298 17878TIP3 OH210207 2.197 9.148 13.529 -0.6364 0.0627 0.2561 17878TIP3 H110208 2.150 9.229 13.508 -1.1268 -0.6623 -1.7591 17878TIP3 H210209 2.201 9.102 13.445 2.2707 -0.6696 0.7099 17879TIP3 OH210210 9.189 9.642 9.667 -0.3404 0.0396 0.3998 17879TIP3 H110211 9.210 9.732 9.646 3.6205 -0.8204 -0.1467 17879TIP3 H210212 9.155 9.605 9.585 1.6086 0.2103 -0.5584 17880TIP3 OH210213 9.121 10.131 12.172 -0.0457 -0.2153 -0.7405 17880TIP3 H110214 9.039 10.129 12.222 0.0528 -0.6380 -0.5837 17880TIP3 H210215 9.185 10.170 12.232 0.2526 -1.4230 -0.2294 17881TIP3 OH210216 4.947 2.633 12.523 0.3478 0.7098 0.6076 17881TIP3 H110217 4.901 2.693 12.581 0.2526 -0.2265 1.5267 17881TIP3 H210218 4.941 2.674 12.436 -1.4157 1.0526 0.8566 17882TIP3 OH210219 10.465 11.332 4.193 0.3005 0.2147 0.2687 17882TIP3 H110220 10.558 11.319 4.170 -0.2929 -2.8695 -0.8548 17882TIP3 H210221 10.446 11.421 4.163 3.1943 1.5509 1.8894 17883TIP3 OH210222 6.343 11.115 4.324 -0.9155 -0.1947 0.2623 17883TIP3 H110223 6.421 11.140 4.275 0.4141 -1.2204 1.7487 17883TIP3 H210224 6.371 11.116 4.416 -2.3196 -1.7091 0.7504 17884TIP3 OH210225 8.622 5.636 9.790 0.3251 0.3057 0.0648 17884TIP3 H110226 8.700 5.619 9.738 -0.3742 0.4085 -1.0491 17884TIP3 H210227 8.589 5.549 9.812 -0.1454 0.2355 -0.8687 17885TIP3 OH210228 8.291 10.584 11.206 0.1936 0.3134 -0.2251 17885TIP3 H110229 8.374 10.592 11.254 -0.0010 -2.0167 0.6295 17885TIP3 H210230 8.311 10.523 11.134 -0.1225 1.9238 -1.7351 17886TIP3 OH210231 1.250 3.783 1.637 0.3548 0.5226 0.4484 17886TIP3 H110232 1.280 3.730 1.710 0.9630 -0.1328 -0.2531 17886TIP3 H210233 1.158 3.761 1.627 0.5485 -0.2776 0.2993 17887TIP3 OH210234 5.044 5.267 12.071 -0.1556 -0.1363 -0.1672 17887TIP3 H110235 5.048 5.174 12.049 1.2895 -0.4590 1.2691 17887TIP3 H210236 4.989 5.305 12.002 -0.0268 -1.8782 -1.3161 17888TIP3 OH210237 0.694 1.860 4.650 -0.0810 0.0851 -0.9298 17888TIP3 H110238 0.654 1.945 4.670 -0.1669 0.2312 -1.6997 17888TIP3 H210239 0.753 1.844 4.724 -1.8618 -0.3657 0.4645 17889TIP3 OH210240 1.492 3.770 13.229 0.0899 -0.3904 -0.3340 17889TIP3 H110241 1.463 3.749 13.141 -1.3108 -1.5726 0.3762 17889TIP3 H210242 1.419 3.745 13.286 0.8729 0.5270 1.1567 17890TIP3 OH210243 11.443 0.713 11.526 0.2530 0.4896 0.0979 17890TIP3 H110244 11.526 0.739 11.487 -0.6454 -0.0040 -2.2850 17890TIP3 H210245 11.392 0.794 11.528 0.9261 0.9277 2.1267 17891TIP3 OH210246 8.817 1.573 3.089 0.5001 -0.2288 0.6648 17891TIP3 H110247 8.840 1.480 3.081 -1.2740 -0.7204 0.7402 17891TIP3 H210248 8.796 1.585 3.182 -0.3804 -0.0613 0.4582 17892TIP3 OH210249 5.563 3.094 1.051 0.0554 -0.0465 0.0760 17892TIP3 H110250 5.598 3.117 0.965 -0.6433 -0.5685 -0.3491 17892TIP3 H210251 5.573 2.999 1.057 -2.8244 -0.4904 -0.7830 17893TIP3 OH210252 7.075 11.481 4.638 -0.2651 -0.1971 -0.3158 17893TIP3 H110253 7.027 11.409 4.598 -0.1075 -0.8881 0.7032 17893TIP3 H210254 7.153 11.440 4.675 1.7448 1.0189 -2.8217 17894TIP3 OH210255 1.762 0.962 2.171 0.2243 -0.2359 0.8764 17894TIP3 H110256 1.710 1.039 2.149 3.4919 1.6762 -1.0014 17894TIP3 H210257 1.787 0.974 2.262 1.7503 1.6970 0.2540 17895TIP3 OH210258 3.411 7.309 9.603 -0.7083 -0.1934 -0.3598 17895TIP3 H110259 3.433 7.234 9.659 2.2212 0.4893 -0.4575 17895TIP3 H210260 3.467 7.299 9.527 -2.1067 0.7996 -1.5786 17896TIP3 OH210261 8.096 10.471 9.426 0.0313 -0.1305 0.2021 17896TIP3 H110262 8.114 10.531 9.498 1.5658 -1.1013 0.6627 17896TIP3 H210263 8.114 10.522 9.347 -0.5120 0.5718 0.5167 17897TIP3 OH210264 7.914 9.266 0.637 -0.5896 0.2003 0.3663 17897TIP3 H110265 7.950 9.350 0.610 -0.0721 0.0532 0.5863 17897TIP3 H210266 7.823 9.268 0.607 -0.2981 0.4270 -0.5219 17898TIP3 OH210267 7.627 9.691 2.605 0.0460 -0.4749 0.1823 17898TIP3 H110268 7.663 9.778 2.624 -0.2248 -0.6089 1.3281 17898TIP3 H210269 7.660 9.671 2.517 0.3045 0.6827 -0.0043 17899TIP3 OH210270 3.141 4.079 5.046 -0.7418 0.5414 -0.5060 17899TIP3 H110271 3.077 4.033 5.101 -1.0114 0.3770 -0.9550 17899TIP3 H210272 3.107 4.168 5.039 -1.4468 0.2018 -1.5545 17900TIP3 OH210273 4.643 4.202 12.213 -0.5427 -0.3359 0.3247 17900TIP3 H110274 4.589 4.207 12.134 0.0982 0.9217 -0.0547 17900TIP3 H210275 4.622 4.281 12.262 -1.5412 -1.4847 1.8602 17901TIP3 OH210276 1.323 8.655 9.794 0.3639 -0.8862 -0.1803 17901TIP3 H110277 1.323 8.631 9.701 -1.2529 -0.5049 -0.3029 17901TIP3 H210278 1.237 8.629 9.825 0.8081 -0.7915 1.1721 17902TIP3 OH210279 9.920 1.280 9.817 -0.9275 -0.2242 0.1206 17902TIP3 H110280 9.827 1.288 9.838 -1.1466 -0.5310 -0.7103 17902TIP3 H210281 9.959 1.360 9.854 -1.4146 -0.3699 0.9780 17903TIP3 OH210282 10.179 3.394 3.526 0.0312 -0.4528 -0.1487 17903TIP3 H110283 10.219 3.458 3.586 -0.1058 0.1348 -0.6660 17903TIP3 H210284 10.154 3.446 3.450 1.0249 -1.3256 -1.1108 17904TIP3 OH210285 1.218 5.520 9.405 0.0101 -0.0978 0.5167 17904TIP3 H110286 1.165 5.519 9.485 -0.2580 -0.9446 0.3415 17904TIP3 H210287 1.214 5.611 9.374 -0.4496 0.0828 1.0936 17905TIP3 OH210288 8.312 6.860 10.302 -0.0977 -0.2163 -0.4188 17905TIP3 H110289 8.225 6.823 10.289 0.0970 -0.7423 -0.2331 17905TIP3 H210290 8.296 6.950 10.332 -0.6694 -1.4262 3.3962 17906TIP3 OH210291 5.108 1.108 9.737 -0.3936 -0.2041 0.4546 17906TIP3 H110292 5.191 1.075 9.772 1.0544 -0.0828 -2.5642 17906TIP3 H210293 5.123 1.201 9.721 -1.5513 0.0964 0.9988 17907TIP3 OH210294 4.240 8.986 11.602 0.1882 0.7894 0.1743 17907TIP3 H110295 4.255 9.032 11.685 -2.4909 0.2582 1.0253 17907TIP3 H210296 4.206 8.900 11.628 3.1865 -1.0639 -1.4297 17908TIP3 OH210297 3.862 4.763 2.827 0.0106 -0.7808 -0.2477 17908TIP3 H110298 3.896 4.727 2.909 0.4936 1.7418 0.7470 17908TIP3 H210299 3.940 4.786 2.777 -0.2676 -0.5564 -0.5797 17909TIP3 OH210300 4.552 4.693 3.313 0.1861 -0.0862 -0.4857 17909TIP3 H110301 4.577 4.610 3.275 -0.3035 -0.4746 0.0209 17909TIP3 H210302 4.503 4.670 3.392 0.2035 0.6801 -0.2384 17910TIP3 OH210303 7.891 3.491 13.048 0.3720 -0.1431 0.3843 17910TIP3 H110304 7.879 3.543 13.127 -0.5991 -0.4697 0.4605 17910TIP3 H210305 7.875 3.401 13.075 -0.2961 -0.2210 -0.2448 17911TIP3 OH210306 5.155 9.179 12.035 -0.3879 0.4178 0.5388 17911TIP3 H110307 5.192 9.231 11.964 0.7501 -0.3307 0.5619 17911TIP3 H210308 5.090 9.237 12.076 1.1333 1.9941 0.8289 17912TIP3 OH210309 3.720 3.354 11.379 0.2110 0.2730 0.1609 17912TIP3 H110310 3.669 3.354 11.460 1.5390 1.2877 1.0523 17912TIP3 H210311 3.656 3.370 11.310 -0.6762 1.6631 1.2412 17913TIP3 OH210312 7.994 10.910 3.456 0.0308 -0.5297 0.2082 17913TIP3 H110313 8.044 10.872 3.384 -1.5822 -2.3264 -0.0645 17913TIP3 H210314 7.908 10.930 3.418 0.6264 3.1509 0.4690 17914TIP3 OH210315 11.325 3.435 11.674 -0.3637 -0.3332 -0.1723 17914TIP3 H110316 11.342 3.355 11.624 1.5713 0.3742 -0.7276 17914TIP3 H210317 11.397 3.494 11.651 -0.6762 0.8743 1.6907 17915TIP3 OH210318 0.710 7.891 12.778 0.1225 -0.4330 -0.0052 17915TIP3 H110319 0.746 7.980 12.773 0.8891 -0.7091 0.4551 17915TIP3 H210320 0.774 7.837 12.732 0.3497 -0.9418 0.8885 17916TIP3 OH210321 4.163 7.690 2.991 -0.6094 -0.1792 -0.3936 17916TIP3 H110322 4.160 7.762 3.054 2.0750 -0.5676 0.3214 17916TIP3 H210323 4.171 7.612 3.046 1.3848 -0.5652 -1.1723 17917TIP3 OH210324 4.983 0.764 0.067 0.4712 -0.0466 0.2315 17917TIP3 H110325 4.912 0.732 0.121 0.0750 1.2864 0.5269 17917TIP3 H210326 4.956 0.744 -0.023 0.6664 -1.3394 0.4446 17918TIP3 OH210327 9.535 0.907 9.622 0.0223 0.6800 -0.0602 17918TIP3 H110328 9.553 0.972 9.555 -0.2925 0.1401 -0.6778 17918TIP3 H210329 9.440 0.904 9.628 0.0487 1.3766 1.0706 17919TIP3 OH210330 7.465 4.404 0.161 -0.1348 -0.3982 0.8580 17919TIP3 H110331 7.536 4.429 0.102 -0.5859 0.2808 0.5994 17919TIP3 H210332 7.507 4.345 0.225 1.1092 1.4819 1.8806 17920TIP3 OH210333 3.478 10.738 12.155 0.0380 0.5102 0.5720 17920TIP3 H110334 3.526 10.820 12.164 -0.7299 1.4860 -2.7594 17920TIP3 H210335 3.521 10.678 12.216 3.6834 2.1137 -0.1364 17921TIP3 OH210336 10.129 10.523 12.583 -0.0036 0.5340 0.1204 17921TIP3 H110337 10.118 10.615 12.607 0.3526 0.4864 0.4869 17921TIP3 H210338 10.050 10.501 12.534 -0.6457 0.7117 1.0427 17922TIP3 OH210339 7.086 6.403 4.122 -0.1561 0.3740 0.3253 17922TIP3 H110340 7.007 6.393 4.174 -0.2750 0.4310 0.1559 17922TIP3 H210341 7.069 6.479 4.067 -1.0910 -1.1805 -1.6720 17923TIP3 OH210342 6.010 2.054 10.869 -0.2245 0.0336 0.2101 17923TIP3 H110343 5.994 2.077 10.777 0.4657 0.3615 0.1649 17923TIP3 H210344 5.964 2.120 10.919 -0.0514 0.2489 0.0897 17924TIP3 OH210345 9.467 3.729 12.708 -0.2942 0.8366 -0.4596 17924TIP3 H110346 9.451 3.792 12.778 0.0870 0.9277 -0.4533 17924TIP3 H210347 9.403 3.660 12.723 -0.8314 1.3035 -0.5664 17925TIP3 OH210348 2.310 9.834 2.416 0.3951 0.6181 -0.2167 17925TIP3 H110349 2.230 9.831 2.467 -0.3231 1.5676 -1.2393 17925TIP3 H210350 2.307 9.918 2.371 2.2433 0.9191 0.1371 17926TIP3 OH210351 11.219 7.580 0.957 -0.3603 0.0715 -0.0560 17926TIP3 H110352 11.133 7.623 0.953 -0.6565 -0.5607 -0.9318 17926TIP3 H210353 11.253 7.603 1.044 -1.9006 -0.5881 0.7686 17927TIP3 OH210354 3.425 1.830 2.179 -0.1513 -0.7566 0.5082 17927TIP3 H110355 3.425 1.796 2.089 0.3251 -0.3461 0.3444 17927TIP3 H210356 3.516 1.859 2.193 -0.3976 -0.1218 0.8507 17928TIP3 OH210357 8.092 10.164 0.826 -0.6324 -0.1395 -0.0445 17928TIP3 H110358 8.171 10.121 0.859 2.5533 2.9625 -2.7686 17928TIP3 H210359 8.052 10.099 0.768 1.5385 -0.9502 -0.7363 17929TIP3 OH210360 6.333 9.285 9.400 -0.3957 -0.0426 0.0824 17929TIP3 H110361 6.412 9.238 9.427 -0.8650 -0.5254 0.6327 17929TIP3 H210362 6.358 9.377 9.403 1.5126 -0.2226 -3.9649 17930TIP3 OH210363 10.946 7.272 11.075 0.1231 0.3078 -0.0908 17930TIP3 H110364 10.918 7.269 10.984 0.0990 2.3427 -0.2000 17930TIP3 H210365 10.926 7.185 11.110 1.4256 -0.9937 -2.3555 17931TIP3 OH210366 1.044 1.741 3.284 0.0795 -0.2501 -0.3757 17931TIP3 H110367 1.139 1.726 3.281 0.0121 -0.5836 -2.8394 17931TIP3 H210368 1.035 1.828 3.323 1.3845 -0.2476 -0.0170 17932TIP3 OH210369 3.475 6.869 2.482 -0.3960 -0.0181 0.2862 17932TIP3 H110370 3.447 6.957 2.457 1.1998 0.2020 -0.8819 17932TIP3 H210371 3.406 6.838 2.540 -1.3407 1.7324 0.1784 17933TIP3 OH210372 0.908 10.747 12.967 0.5746 -0.0918 0.3722 17933TIP3 H110373 0.983 10.806 12.959 0.0232 0.4879 -0.9392 17933TIP3 H210374 0.840 10.802 13.008 -0.1968 0.4934 -1.5797 17934TIP3 OH210375 3.595 7.244 12.682 -0.2555 0.5851 0.1834 17934TIP3 H110376 3.619 7.261 12.591 -0.2438 -1.5156 -0.2528 17934TIP3 H210377 3.527 7.310 12.701 -1.1481 0.2986 -1.7450 17935TIP3 OH210378 5.778 4.056 9.507 -0.2417 0.2142 -0.1043 17935TIP3 H110379 5.686 4.067 9.481 0.2214 -0.8500 -2.4505 17935TIP3 H210380 5.796 3.963 9.494 1.2085 0.4254 0.2180 17936TIP3 OH210381 8.901 0.669 3.217 0.2105 0.0370 0.2330 17936TIP3 H110382 8.923 0.730 3.147 -0.4694 -0.3331 -0.3219 17936TIP3 H210383 8.978 0.612 3.224 -0.5628 -1.3590 -1.8050 17937TIP3 OH210384 8.705 9.930 10.828 -0.8558 0.3603 0.3215 17937TIP3 H110385 8.762 9.864 10.867 -0.0975 -0.2543 -1.7024 17937TIP3 H210386 8.757 10.010 10.829 -0.8690 0.3672 0.5963 17938TIP3 OH210387 6.055 1.429 12.866 -0.1328 -0.4496 0.5447 17938TIP3 H110388 6.129 1.488 12.882 1.1257 -1.6960 -0.4038 17938TIP3 H210389 6.078 1.348 12.912 -1.9518 -0.1864 2.0358 17939TIP3 OH210390 10.013 11.418 11.689 -0.3718 0.0058 -0.4846 17939TIP3 H110391 10.071 11.494 11.685 2.8625 -2.0900 1.3218 17939TIP3 H210392 10.057 11.351 11.637 -2.7824 -0.9072 -1.5026 17940TIP3 OH210393 9.292 10.997 11.221 0.0339 0.6099 -0.2564 17940TIP3 H110394 9.339 10.987 11.139 -1.8971 2.1389 -1.6381 17940TIP3 H210395 9.329 11.075 11.262 -1.0419 1.6676 -1.2245 17941TIP3 OH210396 6.256 10.728 9.183 -0.0796 -0.0966 -0.2339 17941TIP3 H110397 6.223 10.650 9.140 -0.5876 0.0119 -0.0508 17941TIP3 H210398 6.351 10.720 9.179 -0.0203 0.8809 -3.2081 17942TIP3 OH210399 4.376 3.870 2.204 -0.4665 0.5668 -0.6848 17942TIP3 H110400 4.292 3.895 2.241 -0.5748 -0.3285 -0.2885 17942TIP3 H210401 4.376 3.906 2.115 -1.5824 -0.0350 -0.9458 17943TIP3 OH210402 5.365 2.986 2.672 0.1121 0.1142 0.5394 17943TIP3 H110403 5.448 3.017 2.709 -0.6749 4.3317 -0.6601 17943TIP3 H210404 5.302 2.994 2.745 0.0346 0.9528 0.3967 17944TIP3 OH210405 4.864 7.494 2.190 0.4227 -0.4593 -0.7217 17944TIP3 H110406 4.811 7.497 2.270 0.3533 0.2022 -0.7916 17944TIP3 H210407 4.933 7.430 2.210 -0.2749 -1.1783 -0.5603 17945TIP3 OH210408 9.317 10.921 12.628 0.0164 0.1468 -0.3845 17945TIP3 H110409 9.330 10.866 12.705 0.1282 -1.9699 -1.8396 17945TIP3 H210410 9.252 10.986 12.656 -0.2168 -0.7878 1.3849 17946TIP3 OH210411 4.325 10.669 1.203 0.2609 -0.3694 0.2901 17946TIP3 H110412 4.242 10.714 1.187 0.7295 1.0383 1.5870 17946TIP3 H210413 4.300 10.581 1.231 -0.9351 0.6465 2.6492 17947TIP3 OH210414 9.280 0.670 0.444 -0.4207 0.5547 0.9847 17947TIP3 H110415 9.187 0.646 0.448 -0.3845 0.1742 -0.1180 17947TIP3 H210416 9.325 0.599 0.491 -0.7177 1.0457 2.0487 17948TIP3 OH210417 8.743 11.152 12.641 -1.3214 0.4611 0.0799 17948TIP3 H110418 8.689 11.163 12.563 -0.7007 0.8545 -0.3013 17948TIP3 H210419 8.739 11.237 12.685 -1.0343 0.4865 0.0593 17949TIP3 OH210420 1.292 1.518 10.258 -0.0475 -0.1387 -0.0813 17949TIP3 H110421 1.256 1.442 10.213 -0.7641 0.3734 -0.3818 17949TIP3 H210422 1.274 1.502 10.350 -0.2848 -0.2788 -0.1524 17950TIP3 OH210423 6.464 1.183 1.628 0.3495 -0.3147 -0.1234 17950TIP3 H110424 6.403 1.109 1.629 0.0777 -0.0926 -0.0355 17950TIP3 H210425 6.468 1.209 1.536 -0.8566 0.6130 0.0551 17951TIP3 OH210426 2.976 3.488 3.977 0.1034 0.7811 0.7865 17951TIP3 H110427 2.971 3.406 3.930 -0.5539 0.0045 2.1430 17951TIP3 H210428 3.056 3.530 3.944 0.4110 -0.3534 0.0255 17952TIP3 OH210429 5.174 8.755 11.814 -0.0409 -0.5268 -0.0924 17952TIP3 H110430 5.098 8.709 11.852 0.1731 -0.3833 0.5258 17952TIP3 H210431 5.234 8.766 11.888 1.1414 -1.7281 -0.8166 17953TIP3 OH210432 3.707 0.304 2.119 -0.3928 0.6234 0.5322 17953TIP3 H110433 3.742 0.393 2.125 -3.0697 1.6934 1.6847 17953TIP3 H210434 3.618 0.315 2.085 0.3570 -1.9929 -2.9273 17954TIP3 OH210435 8.970 8.306 4.056 -0.2133 0.3324 -0.4456 17954TIP3 H110436 8.983 8.213 4.074 1.3332 0.8154 1.1624 17954TIP3 H210437 8.998 8.351 4.136 0.0008 2.2496 -1.5292 17955TIP3 OH210438 11.341 3.509 1.440 -0.5441 0.2354 -0.2128 17955TIP3 H110439 11.357 3.548 1.525 1.0889 -0.8975 0.0415 17955TIP3 H210440 11.333 3.584 1.380 -2.3707 1.0628 0.9810 17956TIP3 OH210441 6.207 3.339 4.081 -0.8873 0.3449 -0.1500 17956TIP3 H110442 6.231 3.250 4.055 -2.9390 -0.2442 -0.1284 17956TIP3 H210443 6.148 3.369 4.012 -0.3384 1.6560 -0.0763 17957TIP3 OH210444 0.150 3.723 11.542 0.3685 0.5745 0.2464 17957TIP3 H110445 0.124 3.632 11.524 -1.2223 1.0690 -0.1213 17957TIP3 H210446 0.233 3.715 11.588 0.6598 -1.0380 -0.4812 17958TIP3 OH210447 6.163 3.525 0.137 -0.0465 -0.3804 0.5377 17958TIP3 H110448 6.169 3.575 0.218 0.3215 1.9328 -0.8302 17958TIP3 H210449 6.248 3.481 0.129 -0.4075 -1.4045 1.7976 17959TIP3 OH210450 11.097 2.222 11.232 -0.1484 0.0341 0.2063 17959TIP3 H110451 11.169 2.185 11.180 -2.7148 -1.4170 -2.6326 17959TIP3 H210452 11.075 2.152 11.294 -0.2422 -0.2384 -0.1301 17960TIP3 OH210453 6.987 3.753 1.945 -1.0897 0.4279 -0.2186 17960TIP3 H110454 7.048 3.774 2.015 0.3902 -0.9988 -1.0167 17960TIP3 H210455 7.011 3.812 1.873 -0.9936 0.2255 -0.3536 17961TIP3 OH210456 6.637 8.388 1.002 0.2267 0.0760 0.6183 17961TIP3 H110457 6.728 8.406 0.980 -0.4346 0.2166 -2.4864 17961TIP3 H210458 6.629 8.293 0.997 0.0222 0.1231 -0.1077 17962TIP3 OH210459 10.076 0.109 3.161 0.2183 0.0296 0.1685 17962TIP3 H110460 10.032 0.181 3.116 1.3026 0.2284 -0.6119 17962TIP3 H210461 10.100 0.048 3.091 0.8077 -0.2672 0.6183 17963TIP3 OH210462 4.640 0.551 13.125 -0.1613 0.3194 0.4893 17963TIP3 H110463 4.634 0.542 13.030 0.9936 -2.3629 0.5722 17963TIP3 H210464 4.733 0.564 13.142 -0.1898 -0.3914 1.2794 17964TIP3 OH210465 10.367 3.113 1.588 -0.3679 0.8891 -0.2856 17964TIP3 H110466 10.430 3.138 1.656 -1.3005 -2.3543 2.0556 17964TIP3 H210467 10.417 3.056 1.529 -0.6770 -0.5225 0.7575 17965TIP3 OH210468 7.374 4.728 0.052 0.4188 0.5923 0.2002 17965TIP3 H110469 7.430 4.653 0.072 -0.2899 0.0528 0.1986 17965TIP3 H210470 7.381 4.784 0.130 0.2053 0.0545 0.6173 17966TIP3 OH210471 7.629 6.642 8.657 -0.2686 0.1708 -0.1754 17966TIP3 H110472 7.597 6.594 8.581 0.0489 -2.3976 1.2135 17966TIP3 H210473 7.725 6.633 8.652 -0.1932 0.8160 0.0288 17967TIP3 OH210474 1.819 9.695 0.817 -0.8316 0.3147 -0.7454 17967TIP3 H110475 1.833 9.614 0.866 -1.8648 1.5812 1.8024 17967TIP3 H210476 1.907 9.724 0.794 0.0852 1.2809 3.2619 17968TIP3 OH210477 8.265 8.744 0.575 -0.6595 -0.0026 0.1400 17968TIP3 H110478 8.340 8.713 0.625 0.4976 1.4873 -0.6046 17968TIP3 H210479 8.298 8.751 0.485 -1.4568 1.4266 -0.0596 17969TIP3 OH210480 8.263 10.181 10.643 -0.0043 0.2879 -0.3346 17969TIP3 H110481 8.311 10.264 10.652 2.2894 -1.0312 0.5547 17969TIP3 H210482 8.308 10.135 10.572 -0.7876 -0.4815 -0.3444 17970TIP3 OH210483 1.171 3.398 4.084 0.3000 0.0052 0.0081 17970TIP3 H110484 1.237 3.464 4.104 0.0200 0.7682 -1.4238 17970TIP3 H210485 1.164 3.346 4.164 2.2400 0.2332 0.3879 17971TIP3 OH210486 0.189 2.036 11.600 -0.2350 0.5661 -0.6360 17971TIP3 H110487 0.281 2.036 11.624 -0.0775 0.9489 -1.2329 17971TIP3 H210488 0.150 1.965 11.653 0.4552 0.1886 -0.6321 17972TIP3 OH210489 5.320 10.595 9.436 0.2473 0.8950 0.2651 17972TIP3 H110490 5.333 10.586 9.342 -1.6115 -0.7534 0.0820 17972TIP3 H210491 5.236 10.641 9.444 -1.0071 -1.3084 0.9680 17973TIP3 OH210492 10.977 8.955 9.323 -0.4217 0.1519 0.8095 17973TIP3 H110493 10.957 8.873 9.277 -1.7866 0.2661 1.1461 17973TIP3 H210494 11.031 9.004 9.261 -1.0925 -0.2645 -0.1295 17974TIP3 OH210495 5.246 0.069 2.855 -0.2691 0.2403 -0.0946 17974TIP3 H110496 5.327 0.071 2.907 0.0997 1.9612 -0.6562 17974TIP3 H210497 5.270 0.021 2.776 0.4175 1.2933 -0.5447 17975TIP3 OH210498 3.369 9.554 12.341 -0.0215 0.0281 -0.5122 17975TIP3 H110499 3.373 9.478 12.398 -2.7516 0.7467 0.7761 17975TIP3 H210500 3.392 9.521 12.255 0.9697 -1.7584 0.3847 17976TIP3 OH210501 10.677 7.259 11.335 -0.1010 -0.2301 0.0029 17976TIP3 H110502 10.758 7.225 11.296 0.2375 1.4442 -0.8414 17976TIP3 H210503 10.691 7.353 11.341 -2.0769 0.1180 -0.3284 17977TIP3 OH210504 0.954 5.090 12.070 0.7805 0.0779 -0.5375 17977TIP3 H110505 0.993 5.003 12.061 0.3747 -0.2320 0.5243 17977TIP3 H210506 0.890 5.080 12.140 -1.8413 0.3758 -2.7539 17978TIP3 OH210507 3.306 9.696 3.311 0.0952 0.3180 0.1735 17978TIP3 H110508 3.374 9.658 3.366 1.5703 1.7397 -0.5755 17978TIP3 H210509 3.349 9.770 3.267 -1.1283 -0.3901 -2.4480 17979TIP3 OH210510 0.593 7.857 11.211 -0.7750 0.2321 -0.2609 17979TIP3 H110511 0.571 7.772 11.250 -1.4178 0.8551 0.7782 17979TIP3 H210512 0.560 7.851 11.121 1.6450 -1.5997 -1.1412 17980TIP3 OH210513 5.616 11.234 13.296 0.0093 0.0469 -0.1770 17980TIP3 H110514 5.671 11.161 13.325 -0.2328 -0.0034 0.1677 17980TIP3 H210515 5.547 11.239 13.362 -0.3116 0.2070 -0.5198 17981TIP3 OH210516 5.731 1.099 11.745 0.6183 -0.1912 0.0111 17981TIP3 H110517 5.776 1.094 11.829 0.8768 -0.4181 -0.1427 17981TIP3 H210518 5.652 1.151 11.763 0.3144 -0.8269 0.5476 17982TIP3 OH210519 4.606 1.440 9.666 -0.5670 -0.6879 0.0156 17982TIP3 H110520 4.515 1.459 9.646 -0.4408 -1.1600 -1.1181 17982TIP3 H210521 4.635 1.514 9.720 -1.1939 0.2480 -0.8846 17983TIP3 OH210522 10.267 9.285 0.443 -0.4203 0.6092 0.3576 17983TIP3 H110523 10.363 9.288 0.451 -0.3172 -1.2240 0.1886 17983TIP3 H210524 10.246 9.361 0.388 1.2066 -0.2598 -1.6418 17984TIP3 OH210525 2.761 8.273 0.411 0.6966 -0.7422 0.4134 17984TIP3 H110526 2.713 8.237 0.485 1.6564 -0.3886 1.2322 17984TIP3 H210527 2.743 8.366 0.413 0.4347 -0.7791 -0.0303 17985TIP3 OH210528 6.757 7.100 3.549 -0.1812 0.0840 -0.2506 17985TIP3 H110529 6.827 7.112 3.484 3.1621 1.1479 3.1463 17985TIP3 H210530 6.693 7.168 3.528 0.1215 -0.3626 -3.0174 17986TIP3 OH210531 6.734 10.169 0.459 0.5082 0.0743 0.0448 17986TIP3 H110532 6.774 10.235 0.516 0.3839 -0.1986 0.4538 17986TIP3 H210533 6.657 10.212 0.423 0.3212 0.0955 0.4601 17987TIP3 OH210534 11.146 8.223 0.566 0.3832 -0.5246 -0.0353 17987TIP3 H110535 11.111 8.194 0.481 0.5070 0.1131 -0.3081 17987TIP3 H210536 11.238 8.197 0.564 0.0995 -1.6269 0.4215 17988TIP3 OH210537 6.482 11.383 13.360 0.3136 -0.4088 -0.0059 17988TIP3 H110538 6.491 11.433 13.279 2.6532 1.1352 1.1105 17988TIP3 H210539 6.419 11.433 13.412 1.0602 0.2460 0.2808 17989TIP3 OH210540 10.455 3.981 0.635 0.0379 0.3621 0.7044 17989TIP3 H110541 10.538 4.006 0.594 -0.2121 -0.5321 -0.3704 17989TIP3 H210542 10.435 3.895 0.599 -0.4424 -0.2463 2.3533 17990TIP3 OH210543 0.747 0.404 4.026 -0.1269 -0.7263 -0.2719 17990TIP3 H110544 0.799 0.484 4.010 1.0272 -1.7026 -1.6137 17990TIP3 H210545 0.702 0.388 3.944 1.4296 -2.6753 -0.8311 17991TIP3 OH210546 3.032 6.508 1.429 0.0528 -0.2400 -0.2681 17991TIP3 H110547 2.946 6.467 1.438 -1.6175 3.1504 0.8380 17991TIP3 H210548 3.039 6.529 1.336 -0.3348 -0.4378 -0.3415 17992TIP3 OH210549 0.142 5.625 2.507 -0.0723 -0.1230 -0.0685 17992TIP3 H110550 0.217 5.566 2.507 -0.1010 -0.1695 -0.6742 17992TIP3 H210551 0.167 5.697 2.565 0.7044 0.1834 -0.7632 17993TIP3 OH210552 11.218 4.182 9.300 0.3110 0.9754 -0.4944 17993TIP3 H110553 11.131 4.184 9.261 0.2141 -0.5485 -0.4365 17993TIP3 H210554 11.220 4.256 9.361 -1.2018 0.6271 0.0144 17994TIP3 OH210555 6.542 2.904 11.052 -0.3330 -0.6161 -0.3099 17994TIP3 H110556 6.605 2.840 11.019 -0.5179 -0.7344 -0.4343 17994TIP3 H210557 6.482 2.852 11.105 0.8079 -0.2327 1.4513 17995TIP3 OH210558 7.347 9.742 13.256 -0.2228 0.6713 0.4744 17995TIP3 H110559 7.286 9.701 13.317 1.8709 -0.1544 2.1163 17995TIP3 H210560 7.397 9.804 13.309 1.1212 0.5222 -0.5672 17996TIP3 OH210561 9.188 4.712 10.772 -0.2140 -0.4771 -0.5371 17996TIP3 H110562 9.211 4.715 10.680 0.5067 -0.5451 -0.3634 17996TIP3 H210563 9.105 4.665 10.775 -1.3650 1.3868 -1.3542 17997TIP3 OH210564 6.376 6.148 10.697 -0.2850 -0.5125 0.1908 17997TIP3 H110565 6.378 6.197 10.779 -1.4638 0.1816 -0.1574 17997TIP3 H210566 6.288 6.110 10.695 0.2563 -1.8071 -0.0466 17998TIP3 OH210567 7.391 6.867 12.826 -0.4303 0.0231 -0.2655 17998TIP3 H110568 7.333 6.882 12.901 -2.5945 -2.2856 -1.3141 17998TIP3 H210569 7.343 6.903 12.751 1.0574 1.0419 -0.7532 17999TIP3 OH210570 0.777 3.941 9.425 -0.5075 -0.5126 0.8149 17999TIP3 H110571 0.865 3.905 9.413 -0.4364 0.0417 -0.4756 17999TIP3 H210572 0.787 4.006 9.495 0.5326 0.8617 -0.5377 18000TIP3 OH210573 3.996 9.210 13.008 0.5964 0.4259 -0.1272 18000TIP3 H110574 3.992 9.121 13.044 -0.5509 -0.1569 -1.5937 18000TIP3 H210575 4.014 9.197 12.915 0.6213 1.7577 -0.3251 18001TIP3 OH210576 7.989 5.594 11.875 0.2475 -0.1428 0.1921 18001TIP3 H110577 8.012 5.502 11.862 0.4836 -0.2135 1.0132 18001TIP3 H210578 8.066 5.631 11.920 0.8919 0.8757 -1.6457 18002TIP3 OH210579 4.180 4.637 12.843 0.0991 -0.2887 0.2881 18002TIP3 H110580 4.124 4.646 12.766 -1.9768 -0.2767 1.6955 18002TIP3 H210581 4.136 4.690 12.910 2.5357 0.7665 1.1603 18003TIP3 OH210582 9.190 3.028 9.790 0.3907 0.1427 0.2607 18003TIP3 H110583 9.185 2.961 9.722 -0.4884 1.0497 -0.5932 18003TIP3 H210584 9.108 3.017 9.840 0.9963 -0.4723 1.1498 18004TIP3 OH210585 9.946 9.534 8.969 0.1702 -0.1916 -0.1673 18004TIP3 H110586 9.854 9.506 8.979 0.3485 -0.3382 1.2153 18004TIP3 H210587 9.961 9.530 8.875 -1.2695 -0.0907 -0.4383 18005TIP3 OH210588 11.076 3.541 0.507 -0.0081 -0.3377 0.0209 18005TIP3 H110589 11.112 3.521 0.420 -0.9905 -1.9467 -0.0699 18005TIP3 H210590 11.132 3.611 0.541 -0.1468 1.0123 -2.2771 18006TIP3 OH210591 6.044 0.228 9.336 0.5860 -0.3041 -0.0766 18006TIP3 H110592 6.117 0.249 9.396 0.8498 2.6996 -1.2540 18006TIP3 H210593 5.993 0.309 9.332 -1.8057 -1.7509 -0.7480 18007TIP3 OH210594 1.697 4.817 1.703 -0.1470 0.6913 -0.7378 18007TIP3 H110595 1.735 4.839 1.788 -0.8956 0.0245 -0.2036 18007TIP3 H210596 1.691 4.900 1.657 -0.3116 1.1747 0.1236 18008TIP3 OH210597 9.323 2.732 10.084 0.2647 0.3657 0.0383 18008TIP3 H110598 9.228 2.719 10.077 0.0569 0.9478 1.3688 18008TIP3 H210599 9.334 2.827 10.082 0.8480 0.2903 -0.4040 18009TIP3 OH210600 7.366 9.500 10.888 -0.0994 -0.3675 -0.1804 18009TIP3 H110601 7.381 9.590 10.858 0.4210 0.3490 2.0672 18009TIP3 H210602 7.271 9.491 10.889 -0.1435 -0.2989 -1.6166 18010TIP3 OH210603 5.295 7.768 2.083 0.3397 0.0982 0.3287 18010TIP3 H110604 5.200 7.777 2.079 0.3457 -0.2239 -1.7830 18010TIP3 H210605 5.313 7.679 2.054 1.3698 0.9866 -2.0039 18011TIP3 OH210606 7.540 5.192 4.178 -0.2339 0.0769 -0.2105 18011TIP3 H110607 7.488 5.112 4.179 0.4298 -0.3654 -0.2589 18011TIP3 H210608 7.620 5.169 4.226 -0.1336 0.7782 -0.0341 18012TIP3 OH210609 0.154 3.136 11.339 -0.1930 0.5024 -0.0153 18012TIP3 H110610 0.195 3.050 11.347 0.6943 0.6490 -2.1518 18012TIP3 H210611 0.126 3.140 11.247 -1.0006 2.1634 0.2649 18013TIP3 OH210612 3.931 0.481 12.098 -0.0184 -0.0501 -0.3434 18013TIP3 H110613 3.982 0.526 12.166 0.1877 1.5182 -1.4728 18013TIP3 H210614 3.971 0.394 12.092 2.1084 0.8710 -0.6760 18014TIP3 OH210615 11.565 7.152 12.612 -0.0534 0.5155 0.1128 18014TIP3 H110616 11.531 7.143 12.701 0.1886 -0.5416 0.1086 18014TIP3 H210617 11.493 7.122 12.556 -0.0394 0.7423 -0.0307 18015TIP3 OH210618 8.292 1.484 11.007 -0.0065 -0.3834 -0.4500 18015TIP3 H110619 8.368 1.430 11.025 0.0664 0.0417 0.5891 18015TIP3 H210620 8.243 1.484 11.089 0.3231 1.6367 -0.2075 18016TIP3 OH210621 4.331 2.915 0.306 0.5469 0.0645 0.4976 18016TIP3 H110622 4.332 2.822 0.283 -1.3150 -0.1137 0.9630 18016TIP3 H210623 4.310 2.960 0.224 0.7627 0.0121 0.4140 18017TIP3 OH210624 0.582 3.374 5.188 -0.1028 -0.0147 0.3120 18017TIP3 H110625 0.629 3.437 5.133 -0.7069 0.7501 0.6574 18017TIP3 H210626 0.520 3.427 5.238 -0.7612 -0.9093 0.4670 18018TIP3 OH210627 10.426 2.314 2.066 -0.1005 0.6352 -0.8811 18018TIP3 H110628 10.366 2.274 2.130 1.4812 -0.0502 0.2668 18018TIP3 H210629 10.412 2.265 1.986 -0.7640 0.1931 -0.5053 18019TIP3 OH210630 4.515 4.748 11.906 -0.0565 0.2876 0.5218 18019TIP3 H110631 4.552 4.828 11.941 -2.8016 2.2884 -0.7209 18019TIP3 H210632 4.540 4.748 11.813 -1.8806 1.0102 -0.0291 18020TIP3 OH210633 3.873 8.878 4.574 -0.1796 1.2321 0.1565 18020TIP3 H110634 3.788 8.834 4.581 -1.2431 2.8930 -1.4845 18020TIP3 H210635 3.873 8.941 4.646 -1.2384 2.5878 -0.9824 18021TIP3 OH210636 6.629 2.121 9.317 0.3124 -0.6630 0.2423 18021TIP3 H110637 6.688 2.192 9.342 -0.4588 0.5598 -1.2366 18021TIP3 H210638 6.566 2.162 9.258 -0.0354 -2.6435 -0.8443 18022TIP3 OH210639 9.122 4.592 0.104 -0.4465 -0.3240 -0.2439 18022TIP3 H110640 9.201 4.538 0.099 1.1769 1.8031 0.9350 18022TIP3 H210641 9.088 4.593 0.015 1.0621 -1.0177 -0.8688 18023TIP3 OH210642 10.386 0.140 13.002 0.1168 0.0478 0.3724 18023TIP3 H110643 10.382 0.140 12.906 0.7558 1.0351 0.3356 18023TIP3 H210644 10.310 0.191 13.029 -1.5199 -2.3090 0.5074 18024TIP3 OH210645 3.087 8.058 8.626 0.2870 0.2003 -0.2593 18024TIP3 H110646 3.086 7.964 8.607 0.1999 -0.0017 0.7204 18024TIP3 H210647 3.030 8.068 8.702 1.7500 0.7879 0.8001 18025TIP3 OH210648 6.215 2.497 3.051 0.0038 0.0422 0.3805 18025TIP3 H110649 6.281 2.528 3.112 0.3495 0.0808 -0.0078 18025TIP3 H210650 6.221 2.401 3.055 -0.9381 0.0145 1.4435 18026TIP3 OH210651 1.554 0.194 9.855 0.8946 -0.5085 0.1523 18026TIP3 H110652 1.566 0.273 9.802 3.0949 -1.1408 -0.3911 18026TIP3 H210653 1.476 0.152 9.819 1.4873 -0.1558 -1.6106 18027TIP3 OH210654 6.567 10.021 10.232 -0.0804 -0.3244 0.4020 18027TIP3 H110655 6.603 10.109 10.217 -0.4661 -0.1440 0.5118 18027TIP3 H210656 6.477 10.027 10.201 -1.0445 0.1610 3.0225 18028TIP3 OH210657 6.050 2.124 0.803 0.5673 0.0622 -0.3588 18028TIP3 H110658 5.973 2.127 0.860 -0.7905 1.0375 -2.1315 18028TIP3 H210659 6.112 2.186 0.843 -0.4753 0.9636 -0.1057 18029TIP3 OH210660 10.169 3.938 9.352 0.4455 0.5031 0.2942 18029TIP3 H110661 10.212 4.019 9.381 -0.3045 0.3107 2.1173 18029TIP3 H210662 10.237 3.890 9.304 0.9862 2.0616 -0.5384 18030TIP3 OH210663 1.104 4.274 2.429 0.3174 -0.3903 0.4686 18030TIP3 H110664 1.101 4.343 2.363 -0.9612 -0.4530 0.4180 18030TIP3 H210665 1.188 4.230 2.415 1.0615 1.0169 0.3861 18031TIP3 OH210666 8.284 11.344 9.774 0.0127 0.0627 -0.2052 18031TIP3 H110667 8.233 11.385 9.705 0.5320 1.2717 0.0935 18031TIP3 H210668 8.228 11.349 9.851 0.7305 1.9383 0.2692 18032TIP3 OH210669 10.381 4.606 10.855 0.6527 -0.4924 -0.0398 18032TIP3 H110670 10.305 4.646 10.896 1.4792 2.3707 -1.0637 18032TIP3 H210671 10.456 4.651 10.895 1.7103 -1.5498 -0.7668 18033TIP3 OH210672 1.403 6.049 10.121 -0.3334 0.0017 0.1050 18033TIP3 H110673 1.406 6.126 10.176 0.7210 -1.2314 1.8709 18033TIP3 H210674 1.435 5.978 10.177 0.3287 -1.4095 -1.9399 18034TIP3 OH210675 11.377 0.651 12.409 0.3624 -0.4675 0.0433 18034TIP3 H110676 11.302 0.696 12.450 0.1724 -1.7442 1.1831 18034TIP3 H210677 11.374 0.563 12.447 1.4624 -1.0441 -1.1791 18035TIP3 OH210678 6.566 1.214 0.927 -0.2211 0.1588 0.4816 18035TIP3 H110679 6.483 1.176 0.897 0.5339 -0.7668 -0.4972 18035TIP3 H210680 6.633 1.156 0.892 0.9041 1.5089 0.3156 18036TIP3 OH210681 3.830 10.849 12.805 -0.0577 -0.5303 -0.4429 18036TIP3 H110682 3.740 10.858 12.772 0.0562 0.4290 -0.5077 18036TIP3 H210683 3.860 10.938 12.818 0.4098 -0.8533 0.9071 18037TIP3 OH210684 5.069 9.406 1.388 -0.2198 -0.0748 -0.3252 18037TIP3 H110685 5.139 9.429 1.326 -0.6494 -0.1492 -0.8425 18037TIP3 H210686 4.990 9.442 1.349 -0.5242 -0.2760 0.1028 18038TIP3 OH210687 10.314 2.739 9.992 0.1420 -0.5103 0.1389 18038TIP3 H110688 10.299 2.822 9.947 -4.0378 -0.8791 0.5470 18038TIP3 H210689 10.304 2.759 10.085 -0.7946 -1.4105 0.2539 18039TIP3 OH210690 5.102 11.329 12.126 0.0882 0.3818 0.4010 18039TIP3 H110691 5.165 11.340 12.197 1.5866 1.8614 -1.0580 18039TIP3 H210692 5.086 11.418 12.094 -0.4797 -0.2357 -1.1524 18040TIP3 OH210693 8.667 6.695 1.712 0.6348 0.1614 -0.2969 18040TIP3 H110694 8.668 6.725 1.621 -2.2753 -0.9390 -0.8010 18040TIP3 H210695 8.631 6.607 1.708 -0.9868 0.6327 2.0446 18041TIP3 OH210696 7.942 2.786 11.212 0.2322 0.3318 -0.6770 18041TIP3 H110697 8.013 2.840 11.247 0.7474 -1.0214 0.4394 18041TIP3 H210698 7.876 2.850 11.183 0.3062 1.5792 1.6320 18042TIP3 OH210699 9.575 2.414 0.637 -0.3250 -0.6876 0.3852 18042TIP3 H110700 9.527 2.393 0.557 0.1459 0.8799 -0.3587 18042TIP3 H210701 9.664 2.383 0.621 0.1096 0.7966 -0.2940 18043TIP3 OH210702 1.656 6.958 13.255 -0.5062 0.2137 -0.3301 18043TIP3 H110703 1.621 7.006 13.330 -2.4448 -1.5937 0.0274 18043TIP3 H210704 1.578 6.926 13.209 0.6058 -3.1009 -0.1627 18044TIP3 OH210705 0.980 4.109 2.053 0.1367 0.1277 0.1199 18044TIP3 H110706 0.901 4.084 2.005 -0.4502 0.3873 0.9226 18044TIP3 H210707 0.965 4.076 2.142 2.1676 -2.3455 -0.3634 18045TIP3 OH210708 2.932 4.235 0.531 0.6727 -0.3841 -0.0343 18045TIP3 H110709 2.896 4.294 0.465 -0.6343 1.1976 1.9957 18045TIP3 H210710 3.008 4.282 0.566 0.9581 -0.9189 0.0729 18046TIP3 OH210711 11.539 2.998 11.643 0.2983 0.9681 -0.1089 18046TIP3 H110712 11.479 2.986 11.569 0.7081 -0.0086 -0.3022 18046TIP3 H210713 11.504 2.941 11.712 2.2578 -1.5057 -1.0122 18047TIP3 OH210714 9.914 7.393 2.754 0.7428 -0.4295 -0.0438 18047TIP3 H110715 9.828 7.350 2.759 -1.0447 2.9197 0.5932 18047TIP3 H210716 9.957 7.369 2.836 0.1864 -1.6555 -0.0802 18048TIP3 OH210717 8.530 4.179 9.663 0.2968 -0.3502 -0.4027 18048TIP3 H110718 8.602 4.198 9.603 0.6099 -0.5367 -0.0905 18048TIP3 H210719 8.514 4.261 9.709 1.4151 -0.7113 0.6964 18049TIP3 OH210720 0.864 4.260 0.054 -0.3024 0.3971 -0.0358 18049TIP3 H110721 0.805 4.192 0.085 -0.0552 -0.9663 -2.3641 18049TIP3 H210722 0.951 4.221 0.062 -0.1465 0.4627 -1.2516 18050TIP3 OH210723 5.935 1.438 12.366 0.2471 -0.3399 0.2321 18050TIP3 H110724 5.880 1.516 12.371 0.2582 -0.3152 0.0052 18050TIP3 H210725 5.977 1.431 12.452 1.1632 0.5826 -0.1171 18051TIP3 OH210726 2.859 7.801 12.259 0.1918 0.4855 -0.3963 18051TIP3 H110727 2.839 7.734 12.324 1.2294 0.9366 0.4107 18051TIP3 H210728 2.855 7.884 12.308 -1.1938 1.0543 -1.4009 18052TIP3 OH210729 8.163 0.912 0.705 -0.7987 0.3037 0.2497 18052TIP3 H110730 8.100 0.885 0.639 -1.7917 -0.1774 1.3473 18052TIP3 H210731 8.160 1.007 0.705 0.7922 0.4145 -1.8389 18053TIP3 OH210732 0.217 10.709 9.949 0.3884 -0.3079 0.5512 18053TIP3 H110733 0.155 10.652 9.904 1.2766 -0.4208 -0.5984 18053TIP3 H210734 0.298 10.699 9.899 0.7835 1.3503 0.8065 18054TIP3 OH210735 8.371 10.347 9.629 -0.2802 -0.4828 -0.8487 18054TIP3 H110736 8.324 10.352 9.712 0.1509 -0.2898 -0.6094 18054TIP3 H210737 8.331 10.273 9.582 -1.2468 0.0859 -0.9312 18055TIP3 OH210738 9.565 0.753 13.573 0.0037 -0.3702 0.0203 18055TIP3 H110739 9.496 0.785 13.515 -0.2439 -0.3427 0.3299 18055TIP3 H210740 9.600 0.831 13.614 -1.5283 -0.5669 1.8232 18056TIP3 OH210741 9.650 11.454 0.431 -0.0018 -0.3900 -0.1636 18056TIP3 H110742 9.602 11.374 0.450 0.8568 -0.4100 2.2383 18056TIP3 H210743 9.604 11.523 0.480 0.3931 0.2282 -0.6380 18057TIP3 OH210744 2.056 2.033 10.966 -0.0855 0.4098 -0.2653 18057TIP3 H110745 1.969 2.071 10.959 -0.8960 -1.1996 0.6094 18057TIP3 H210746 2.077 2.037 11.060 0.9463 1.0850 -0.5010 18058TIP3 OH210747 7.694 6.174 3.633 0.7343 0.1134 -0.2262 18058TIP3 H110748 7.763 6.109 3.641 1.7929 0.5124 -4.1175 18058TIP3 H210749 7.632 6.136 3.571 -0.2799 1.5154 -0.1205 18059TIP3 OH210750 5.053 8.592 12.907 0.5508 0.5491 0.3561 18059TIP3 H110751 5.139 8.601 12.866 0.3473 0.6011 -0.0663 18059TIP3 H210752 5.000 8.544 12.843 -0.7422 3.4511 -0.9451 18060TIP3 OH210753 6.931 2.857 1.552 0.1303 0.3355 0.2646 18060TIP3 H110754 6.919 2.776 1.603 1.6542 -0.9551 -1.3092 18060TIP3 H210755 6.849 2.866 1.503 0.9230 -1.8804 -1.6410 18061TIP3 OH210756 3.144 4.265 9.804 -0.3347 0.5011 -0.4919 18061TIP3 H110757 3.126 4.202 9.734 -1.4302 -1.6214 1.5644 18061TIP3 H210758 3.239 4.280 9.798 -0.0176 -1.3970 -1.0453 18062TIP3 OH210759 5.542 4.766 9.231 -0.3201 0.7001 -0.1229 18062TIP3 H110760 5.544 4.859 9.207 1.1608 1.1594 1.6054 18062TIP3 H210761 5.500 4.723 9.156 0.3811 2.5450 -1.6521 18063TIP3 OH210762 8.434 10.316 1.055 1.0563 -0.8014 -0.0852 18063TIP3 H110763 8.465 10.404 1.078 -0.4968 -0.0251 -0.7647 18063TIP3 H210764 8.409 10.277 1.139 -0.3152 0.2744 0.0504 18064TIP3 OH210765 2.696 9.434 12.803 0.0328 -0.1454 0.2102 18064TIP3 H110766 2.614 9.483 12.807 -0.8603 -1.5358 -0.3331 18064TIP3 H210767 2.714 9.409 12.894 -0.4558 -0.3065 0.2660 18065TIP3 OH210768 7.484 10.551 3.469 0.3656 -0.3985 -0.0703 18065TIP3 H110769 7.531 10.633 3.482 1.0249 -0.9226 0.9723 18065TIP3 H210770 7.423 10.569 3.398 1.2927 0.6544 -0.6207 18066TIP3 OH210771 10.614 2.970 10.605 0.1889 -0.0617 -0.2105 18066TIP3 H110772 10.552 2.949 10.535 -0.0208 -1.9787 0.4962 18066TIP3 H210773 10.688 2.911 10.590 0.7493 0.4747 0.3899 18067TIP3 OH210774 7.689 5.380 2.933 -0.8552 -0.0020 0.2595 18067TIP3 H110775 7.620 5.390 2.999 -0.2849 -0.6739 0.9807 18067TIP3 H210776 7.692 5.286 2.915 2.9065 -0.8503 3.7243 18068TIP3 OH210777 3.571 3.863 9.374 -0.0173 0.1558 0.4282 18068TIP3 H110778 3.577 3.899 9.286 1.5120 1.3424 0.9724 18068TIP3 H210779 3.483 3.887 9.405 0.0807 1.2936 -0.1329 18069TIP3 OH210780 6.942 1.664 0.818 0.2113 0.2221 0.1058 18069TIP3 H110781 6.979 1.654 0.906 -0.9529 -1.6953 0.4140 18069TIP3 H210782 6.915 1.576 0.792 -0.4287 0.9111 -1.7711 18070TIP3 OH210783 8.832 5.859 0.053 -0.1663 -0.1730 0.2361 18070TIP3 H110784 8.830 5.835 0.146 0.9747 -1.0137 0.0653 18070TIP3 H210785 8.919 5.897 0.041 -0.2361 -0.2547 -0.5276 18071TIP3 OH210786 10.542 11.615 2.528 0.3479 -0.3016 0.1361 18071TIP3 H110787 10.588 11.542 2.486 -1.3104 -1.1228 -0.3519 18071TIP3 H210788 10.459 11.621 2.481 0.4680 1.9879 0.1088 18072TIP3 OH210789 0.194 0.620 11.958 0.1485 -0.3794 1.0325 18072TIP3 H110790 0.212 0.591 12.047 0.1084 -0.4360 1.0229 18072TIP3 H210791 0.215 0.544 11.903 1.5585 0.1161 0.8498 18073TIP3 OH210792 7.582 4.839 2.415 -0.1735 0.2222 -0.1395 18073TIP3 H110793 7.591 4.934 2.407 -2.1118 0.5031 0.5126 18073TIP3 H210794 7.584 4.822 2.509 -0.0575 -0.3790 -0.2457 18074TIP3 OH210795 3.705 4.830 8.771 -0.2712 0.5473 -0.1781 18074TIP3 H110796 3.610 4.829 8.780 -0.1890 2.1136 1.4346 18074TIP3 H210797 3.725 4.755 8.715 -2.5841 1.2283 -2.0609 18075TIP3 OH210798 0.112 8.494 13.327 0.3551 0.2400 0.4219 18075TIP3 H110799 0.056 8.433 13.376 1.0451 -0.8201 -0.0629 18075TIP3 H210800 0.051 8.550 13.280 -0.3525 -1.3816 -0.6961 18076TIP3 OH210801 7.292 10.567 10.438 -0.0614 0.1793 -0.4368 18076TIP3 H110802 7.285 10.662 10.430 1.1403 0.1193 -3.2604 18076TIP3 H210803 7.202 10.536 10.438 -0.4953 1.2975 1.1821 18077TIP3 OH210804 8.242 11.265 9.319 -0.7511 0.6327 -0.0859 18077TIP3 H110805 8.277 11.279 9.231 0.7843 -0.4681 0.2893 18077TIP3 H210806 8.320 11.251 9.373 -1.6332 1.8357 1.5688 18078TIP3 OH210807 6.506 0.891 10.438 -0.1765 -0.0092 0.5732 18078TIP3 H110808 6.430 0.925 10.485 0.7672 2.2195 0.6014 18078TIP3 H210809 6.549 0.833 10.501 -0.5417 0.6169 1.4200 18079TIP3 OH210810 4.144 6.240 8.779 0.3570 -0.6202 -0.1292 18079TIP3 H110811 4.218 6.300 8.773 -0.0073 -0.0100 1.0953 18079TIP3 H210812 4.177 6.157 8.744 1.5315 -0.2906 0.1482 18080TIP3 OH210813 5.481 6.363 10.630 -0.0816 0.5124 -0.1000 18080TIP3 H110814 5.418 6.428 10.599 -0.2580 -0.7207 -2.4998 18080TIP3 H210815 5.427 6.288 10.655 0.3300 0.0509 -0.5896 18081TIP3 OH210816 7.905 5.810 13.525 -0.5988 -0.3751 -0.0891 18081TIP3 H110817 7.960 5.732 13.530 -0.2683 -0.0648 2.1834 18081TIP3 H210818 7.957 5.874 13.476 1.0785 -0.1450 1.8615 18082TIP3 OH210819 9.214 0.600 2.601 0.1629 -0.5832 0.2488 18082TIP3 H110820 9.198 0.568 2.689 0.7603 1.3608 1.1183 18082TIP3 H210821 9.309 0.599 2.590 0.0895 -0.9897 -0.4601 18083TIP3 OH210822 6.262 1.865 3.254 0.3820 -0.1736 0.2825 18083TIP3 H110823 6.266 1.839 3.162 0.6921 3.7847 -1.0183 18083TIP3 H210824 6.172 1.895 3.266 0.4101 -0.4570 1.2351 18084TIP3 OH210825 10.089 0.584 9.016 -0.3804 0.2414 -0.4720 18084TIP3 H110826 10.020 0.570 8.951 0.8821 1.9202 -2.3043 18084TIP3 H210827 10.141 0.504 9.014 -0.8932 -0.0860 -0.8297 18085TIP3 OH210828 6.987 10.401 10.741 -0.5632 -0.3846 0.2741 18085TIP3 H110829 7.052 10.471 10.749 -0.9012 -0.1149 0.7231 18085TIP3 H210830 6.922 10.422 10.807 -0.4150 -1.4031 0.7563 18086TIP3 OH210831 7.285 6.351 0.473 -0.3538 0.4001 0.0175 18086TIP3 H110832 7.225 6.345 0.548 -0.8291 -2.0486 -0.4629 18086TIP3 H210833 7.256 6.429 0.426 -1.9823 0.3379 0.8184 18087TIP3 OH210834 7.755 7.233 10.761 -0.1937 -0.1992 0.2008 18087TIP3 H110835 7.727 7.308 10.709 -1.1004 -1.9852 -2.0453 18087TIP3 H210836 7.846 7.251 10.783 0.3431 0.5041 -2.3594 18088TIP3 OH210837 1.116 8.206 13.225 -0.2779 -0.3033 -0.5183 18088TIP3 H110838 1.098 8.299 13.243 1.7588 -0.0128 0.2897 18088TIP3 H210839 1.140 8.204 13.133 -0.4610 -0.0621 -0.5743 18089TIP3 OH210840 9.688 11.482 13.439 -0.0522 -0.1835 0.1901 18089TIP3 H110841 9.607 11.440 13.468 0.3979 0.0930 1.9689 18089TIP3 H210842 9.663 11.529 13.359 -1.6738 -0.0470 0.7283 18090TIP3 OH210843 10.717 3.110 3.689 0.5342 0.0475 -0.0912 18090TIP3 H110844 10.723 3.134 3.597 -0.0057 -2.4408 -0.8306 18090TIP3 H210845 10.740 3.191 3.736 1.1483 1.2829 -2.3696 18091TIP3 OH210846 2.959 5.071 9.103 -0.1371 -0.0006 -0.1410 18091TIP3 H110847 3.026 5.115 9.050 1.0451 1.0957 2.1286 18091TIP3 H210848 3.006 5.001 9.148 -0.6182 0.3911 1.0121 18092TIP3 OH210849 5.570 8.389 3.764 -0.0007 0.0323 -0.1545 18092TIP3 H110850 5.505 8.389 3.693 -1.3601 1.1465 1.0345 18092TIP3 H210851 5.574 8.480 3.793 -0.1269 -0.5217 1.7391 18093TIP3 OH210852 9.648 2.686 0.602 -0.2387 0.0749 -0.1217 18093TIP3 H110853 9.629 2.596 0.629 -0.2221 -0.1988 -1.0053 18093TIP3 H210854 9.572 2.711 0.549 0.7561 -0.2194 -1.7553 18094TIP3 OH210855 6.833 6.742 4.698 -0.3767 0.1517 -0.4556 18094TIP3 H110856 6.752 6.698 4.722 -0.6394 1.5137 1.3431 18094TIP3 H210857 6.902 6.689 4.738 -0.3674 -0.7842 -1.6511 18095TIP3 OH210858 9.490 1.884 0.501 0.3787 -0.5441 -0.3662 18095TIP3 H110859 9.521 1.873 0.591 0.7943 -0.2161 -0.4679 18095TIP3 H210860 9.454 1.798 0.478 -0.4858 -0.3948 0.3908 18096TIP3 OH210861 4.286 0.209 12.254 -0.0143 -0.1381 0.1544 18096TIP3 H110862 4.343 0.186 12.328 0.2406 -0.4291 -0.1289 18096TIP3 H210863 4.281 0.305 12.257 0.7128 -0.0881 0.0242 18097TIP3 OH210864 9.866 10.866 9.013 -0.0428 -0.3745 -0.2892 18097TIP3 H110865 9.960 10.854 9.029 -0.2739 -1.7611 0.1601 18097TIP3 H210866 9.838 10.783 8.973 -1.3115 -0.4707 0.7431 18098TIP3 OH210867 3.214 0.318 10.565 0.0855 -0.0320 -0.0233 18098TIP3 H110868 3.267 0.238 10.559 2.4096 1.3737 0.1369 18098TIP3 H210869 3.125 0.290 10.545 1.1524 -2.2500 -2.2581 18099TIP3 OH210870 9.052 5.557 9.687 -0.4573 -0.5277 -0.1374 18099TIP3 H110871 9.052 5.628 9.751 -0.2846 0.0330 -0.7516 18099TIP3 H210872 9.004 5.592 9.611 0.6554 -0.6278 -0.9135 18100TIP3 OH210873 5.001 0.699 10.269 -0.1519 0.1982 0.1431 18100TIP3 H110874 5.079 0.723 10.320 0.1404 1.7690 -0.9925 18100TIP3 H210875 4.942 0.659 10.334 1.0128 0.2696 1.3004 18101TIP3 OH210876 7.365 2.435 2.194 0.2402 0.0879 -0.0588 18101TIP3 H110877 7.423 2.461 2.266 -1.6677 -0.9684 1.9805 18101TIP3 H210878 7.388 2.344 2.176 -0.0421 0.0034 0.0043 18102TIP3 OH210879 10.566 7.041 11.145 0.1915 -0.2344 -0.8675 18102TIP3 H110880 10.646 7.071 11.189 0.1298 -0.5315 -0.5505 18102TIP3 H210881 10.598 6.979 11.079 0.2522 -0.0843 -0.9809 18103TIP3 OH210882 5.958 6.380 13.262 -0.4615 0.1563 -0.1001 18103TIP3 H110883 5.986 6.453 13.318 -2.3599 1.4270 -0.6883 18103TIP3 H210884 6.003 6.396 13.179 -0.4950 0.3887 -0.0758 18104TIP3 OH210885 5.131 0.853 1.920 0.0062 0.4108 -0.0877 18104TIP3 H110886 5.177 0.867 2.002 -0.8990 0.4320 0.4303 18104TIP3 H210887 5.194 0.806 1.865 0.1291 -0.8878 1.1149 18105TIP3 OH210888 5.047 11.282 9.799 0.2456 -0.4992 0.1709 18105TIP3 H110889 5.048 11.236 9.883 -1.1474 -2.0629 -0.6009 18105TIP3 H210890 4.960 11.265 9.764 -0.2217 2.4640 -0.3834 18106TIP3 OH210891 9.096 7.426 4.258 -0.2316 -0.6180 -0.1311 18106TIP3 H110892 9.072 7.474 4.179 0.4398 -0.0148 0.0204 18106TIP3 H210893 9.014 7.390 4.291 -0.8170 0.7503 -0.0405 18107TIP3 OH210894 6.293 3.614 12.670 -0.1283 0.2641 0.2181 18107TIP3 H110895 6.253 3.528 12.669 -1.7865 0.9943 0.8360 18107TIP3 H210896 6.313 3.631 12.762 1.1829 0.1284 -0.0161 18108TIP3 OH210897 4.186 2.195 0.039 -0.1909 0.6323 0.8903 18108TIP3 H110898 4.222 2.222 0.124 -0.1846 4.3928 -0.0849 18108TIP3 H210899 4.263 2.187 -0.017 -0.3811 2.8878 0.2048 18109TIP3 OH210900 8.106 9.894 12.688 -0.0337 -0.2357 -0.1447 18109TIP3 H110901 8.103 9.859 12.777 -0.3913 0.0893 -0.0256 18109TIP3 H210902 8.188 9.944 12.685 -0.8702 1.2451 0.5804 18110TIP3 OH210903 5.249 0.557 3.618 -0.0511 0.3859 0.0907 18110TIP3 H110904 5.200 0.628 3.659 -1.3472 -1.3987 1.7843 18110TIP3 H210905 5.219 0.557 3.527 -2.4101 0.0745 0.8139 18111TIP3 OH210906 9.783 2.497 13.474 -0.4317 -0.0757 0.1795 18111TIP3 H110907 9.844 2.496 13.547 1.2052 -1.3326 -1.1173 18111TIP3 H210908 9.836 2.522 13.398 -2.4669 3.2762 -0.3740 18112TIP3 OH210909 9.572 7.137 1.255 0.3414 -0.0983 0.3033 18112TIP3 H110910 9.566 7.156 1.348 -0.0831 -0.6608 0.3946 18112TIP3 H210911 9.624 7.057 1.250 0.3437 -0.0826 0.0558 18113TIP3 OH210912 5.312 2.888 11.361 -0.1364 0.7813 -0.2439 18113TIP3 H110913 5.377 2.958 11.364 1.8001 -0.6846 -3.4193 18113TIP3 H210914 5.360 2.810 11.389 -0.9332 -0.0830 -1.2447 18114TIP3 OH210915 3.645 0.847 11.105 0.1236 0.4914 0.4102 18114TIP3 H110916 3.640 0.854 11.010 2.4049 0.2824 0.2058 18114TIP3 H210917 3.622 0.756 11.124 1.6381 -0.0568 -0.2007 18115TIP3 OH210918 6.964 7.641 12.869 -0.5348 0.1624 0.6561 18115TIP3 H110919 6.977 7.551 12.840 -0.5293 0.2700 0.3284 18115TIP3 H210920 7.048 7.685 12.853 -0.6331 0.3052 0.5266 18116TIP3 OH210921 10.636 4.511 11.472 -0.1051 -0.3090 -0.1413 18116TIP3 H110922 10.693 4.443 11.508 -1.5120 -1.8141 -0.6128 18116TIP3 H210923 10.619 4.570 11.546 1.9250 0.1321 0.0252 18117TIP3 OH210924 0.241 7.518 1.928 -0.2996 -0.1926 0.0501 18117TIP3 H110925 0.150 7.529 1.953 0.0343 0.5135 1.0322 18117TIP3 H210926 0.251 7.567 1.847 -0.7126 0.0266 0.1331 18118TIP3 OH210927 0.352 9.905 12.075 0.9226 0.0583 -0.2823 18118TIP3 H110928 0.413 9.921 12.004 1.6192 -2.0743 -0.2327 18118TIP3 H210929 0.390 9.949 12.151 1.4174 0.3299 -0.6879 18119TIP3 OH210930 4.815 10.709 11.297 0.2487 -0.0529 0.8339 18119TIP3 H110931 4.820 10.805 11.299 -1.8550 0.2081 -1.5060 18119TIP3 H210932 4.880 10.684 11.232 -0.9735 0.0503 -0.4664 18120TIP3 OH210933 10.726 7.748 9.430 -0.2583 -0.0817 0.3189 18120TIP3 H110934 10.814 7.756 9.394 -0.0909 -0.4686 0.6289 18120TIP3 H210935 10.677 7.701 9.363 0.1282 -1.0644 0.7046 18121TIP3 OH210936 2.686 0.222 8.723 -0.0450 0.1445 -0.3495 18121TIP3 H110937 2.715 0.305 8.761 -0.3921 0.6474 -1.1504 18121TIP3 H210938 2.742 0.210 8.647 0.1953 -0.5076 -0.0751 18122TIP3 OH210939 2.688 5.856 11.640 0.0125 0.1204 -0.1113 18122TIP3 H110940 2.731 5.813 11.565 -0.3814 -0.4772 -0.0034 18122TIP3 H210941 2.639 5.928 11.601 -0.7487 -0.6054 -0.5224 18123TIP3 OH210942 0.765 8.250 10.579 -0.3440 -0.0645 -0.0791 18123TIP3 H110943 0.768 8.341 10.608 0.4663 -0.5078 1.2839 18123TIP3 H210944 0.776 8.255 10.484 0.8635 1.1944 0.0991 18124TIP3 OH210945 7.045 1.838 2.993 0.1802 -0.0282 -1.1428 18124TIP3 H110946 7.137 1.865 2.993 -0.0986 0.9611 -1.6222 18124TIP3 H210947 7.019 1.841 3.085 0.4270 0.3713 -1.0866 18125TIP3 OH210948 5.538 9.627 2.735 0.0753 0.0761 -0.0861 18125TIP3 H110949 5.544 9.586 2.648 0.2866 1.6176 -0.8225 18125TIP3 H210950 5.445 9.623 2.757 -0.4178 2.0093 -1.5810 18126TIP3 OH210951 8.756 6.148 11.191 0.5871 0.1040 -0.4549 18126TIP3 H110952 8.778 6.167 11.282 -0.2443 -0.6333 -0.0764 18126TIP3 H210953 8.817 6.079 11.166 0.1344 -0.4441 -0.0939 18127TIP3 OH210954 6.655 8.500 8.598 0.1336 0.5969 -0.8111 18127TIP3 H110955 6.595 8.454 8.656 -1.2667 1.5221 -1.4714 18127TIP3 H210956 6.737 8.506 8.648 -1.3574 2.4730 1.6473 18128TIP3 OH210957 8.215 2.074 2.850 -0.1856 0.3955 0.4184 18128TIP3 H110958 8.193 2.081 2.757 2.5253 -1.0860 -0.4473 18128TIP3 H210959 8.283 2.141 2.864 0.2783 -0.1862 1.0148 18129TIP3 OH210960 7.414 2.849 0.932 0.1548 -0.0170 -0.2167 18129TIP3 H110961 7.452 2.791 0.866 1.4300 0.9143 -0.3464 18129TIP3 H210962 7.322 2.825 0.936 0.4656 -1.4252 -0.9157 18130TIP3 OH210963 3.641 10.887 2.651 0.2243 -0.2765 -0.3356 18130TIP3 H110964 3.656 10.793 2.659 0.8963 -0.0724 0.9765 18130TIP3 H210965 3.571 10.906 2.714 0.4331 0.1837 -0.2401 18131TIP3 OH210966 11.411 8.927 1.901 -0.2894 0.1046 0.2454 18131TIP3 H110967 11.336 8.979 1.872 -1.0507 -0.3937 1.2635 18131TIP3 H210968 11.385 8.837 1.881 0.6796 0.0287 -0.7638 18132TIP3 OH210969 2.515 4.313 0.992 0.7291 0.0737 -0.1030 18132TIP3 H110970 2.547 4.395 0.954 0.5687 0.4251 0.5020 18132TIP3 H210971 2.447 4.340 1.053 1.1513 -0.4513 0.6244 18133TIP3 OH210972 7.987 8.498 0.771 -0.5651 -0.2032 0.4864 18133TIP3 H110973 7.986 8.593 0.760 -0.7805 0.1027 2.7365 18133TIP3 H210974 8.050 8.467 0.706 -1.5641 1.2940 -1.2858 18134TIP3 OH210975 9.547 1.559 11.898 -0.5137 -0.5267 -0.3265 18134TIP3 H110976 9.473 1.601 11.942 0.3312 -1.2633 1.9199 18134TIP3 H210977 9.533 1.465 11.909 -0.9146 -0.8398 -2.8317 18135TIP3 OH210978 4.864 3.578 11.517 -0.7550 -0.0187 -0.4858 18135TIP3 H110979 4.787 3.524 11.536 -1.1786 0.5915 -0.4480 18135TIP3 H210980 4.874 3.573 11.422 -1.6078 0.9222 -0.6345 18136TIP3 OH210981 10.178 6.354 10.834 0.1030 -0.2463 0.3218 18136TIP3 H110982 10.192 6.446 10.855 0.5650 -0.0917 -0.6017 18136TIP3 H210983 10.201 6.347 10.741 -0.4903 -1.1723 0.2338 18137TIP3 OH210984 0.374 8.115 3.594 0.5195 0.1100 -0.5740 18137TIP3 H110985 0.445 8.110 3.657 -0.1283 -0.0122 0.1677 18137TIP3 H210986 0.371 8.207 3.567 0.1490 0.3822 0.3635 18138TIP3 OH210987 4.764 3.032 11.172 0.6127 0.5393 -0.1007 18138TIP3 H110988 4.800 3.050 11.085 -1.4781 0.5941 -1.0257 18138TIP3 H210989 4.732 2.942 11.166 0.3930 0.5711 0.5871 18139TIP3 OH210990 8.595 11.417 9.453 -0.3488 0.1295 -0.3800 18139TIP3 H110991 8.559 11.334 9.485 0.0835 0.0858 0.0034 18139TIP3 H210992 8.604 11.405 9.359 -0.5760 -0.1500 -0.3655 18140TIP3 OH210993 8.074 1.751 12.875 0.2235 0.5740 -0.0635 18140TIP3 H110994 8.073 1.790 12.787 -1.5912 1.4342 0.3015 18140TIP3 H210995 8.029 1.668 12.865 0.3860 0.4800 -0.0175 18141TIP3 OH210996 6.477 11.261 0.127 0.4342 0.2137 -0.3864 18141TIP3 H110997 6.554 11.216 0.090 2.1965 3.8924 -1.6372 18141TIP3 H210998 6.504 11.352 0.136 -3.6810 1.6358 -0.3852 18142TIP3 OH210999 6.743 8.319 1.303 -0.4768 -0.7225 0.1858 18142TIP3 H111000 6.801 8.391 1.281 -2.0258 1.4821 2.6958 18142TIP3 H211001 6.656 8.348 1.275 -1.0577 -1.8773 0.6937 18143TIP3 OH211002 10.000 9.493 3.425 0.0204 -0.6177 -0.2104 18143TIP3 H111003 9.907 9.469 3.425 -0.4512 1.1202 0.3704 18143TIP3 H211004 10.015 9.530 3.338 -0.0120 -0.2241 -0.0481 18144TIP3 OH211005 5.835 2.127 1.022 0.2368 -0.9473 0.2152 18144TIP3 H111006 5.744 2.106 1.003 0.4355 -0.9602 -0.7793 18144TIP3 H211007 5.830 2.199 1.085 -0.4917 -0.1151 -0.7463 18145TIP3 OH211008 11.015 5.184 3.711 -0.4205 -0.0598 -0.2269 18145TIP3 H111009 11.070 5.106 3.709 0.2473 0.3469 1.0717 18145TIP3 H211010 10.957 5.171 3.785 -1.2691 0.0666 -0.8530 18146TIP3 OH211011 11.394 0.694 9.766 0.2246 -0.0380 -0.1284 18146TIP3 H111012 11.375 0.785 9.789 -0.6695 -0.4022 0.6085 18146TIP3 H211013 11.343 0.678 9.687 -1.2924 -0.5023 0.9003 18147TIP3 OH211014 9.099 3.509 8.860 0.3732 -0.2588 0.9848 18147TIP3 H111015 9.019 3.460 8.840 0.9751 -1.5382 1.5736 18147TIP3 H211016 9.094 3.587 8.805 -1.3643 -0.2137 1.1479 18148TIP3 OH211017 1.808 4.658 11.366 0.0594 -0.2997 -0.4229 18148TIP3 H111018 1.753 4.608 11.306 -1.3032 -1.3264 1.5658 18148TIP3 H211019 1.748 4.716 11.411 0.9687 0.1439 0.2546 18149TIP3 OH211020 1.336 6.375 10.982 -0.1206 -0.0122 -0.2219 18149TIP3 H111021 1.258 6.337 10.940 -1.1184 -0.1850 1.6921 18149TIP3 H211022 1.394 6.396 10.909 -1.3857 -1.1406 -1.6236 18150TIP3 OH211023 2.409 4.514 11.398 0.2646 0.6166 -0.0389 18150TIP3 H111024 2.317 4.524 11.421 0.3075 -0.9273 0.9897 18150TIP3 H211025 2.410 4.444 11.333 0.6874 0.8774 -0.3214 18151TIP3 OH211026 7.584 4.622 9.105 -0.0596 0.2082 0.8565 18151TIP3 H111027 7.639 4.555 9.064 -0.7904 0.4626 -0.6454 18151TIP3 H211028 7.500 4.578 9.120 -1.2429 1.1755 -2.0107 18152TIP3 OH211029 6.240 0.320 9.509 0.2261 -0.0815 -0.3669 18152TIP3 H111030 6.279 0.281 9.588 0.5833 -0.8478 -0.9097 18152TIP3 H211031 6.305 0.307 9.441 0.7766 2.3563 -0.3954 18153TIP3 OH211032 2.598 11.015 2.255 -0.5540 0.1171 0.8839 18153TIP3 H111033 2.563 11.039 2.169 -0.6597 -1.3210 0.4975 18153TIP3 H211034 2.522 11.007 2.312 -0.3935 2.4414 1.5259 18154TIP3 OH211035 5.938 9.451 1.320 0.2318 -0.1658 0.1078 18154TIP3 H111036 5.864 9.474 1.264 -0.0390 0.2381 0.6247 18154TIP3 H211037 5.950 9.527 1.377 2.2490 0.6042 -1.2143 18155TIP3 OH211038 2.951 3.024 0.459 -0.6865 0.2093 -0.0318 18155TIP3 H111039 2.868 3.013 0.506 -1.5294 -0.4261 -1.5584 18155TIP3 H211040 3.019 3.011 0.525 -1.8030 -0.4110 1.0359 18156TIP3 OH211041 3.045 7.807 3.627 -0.2733 -0.3972 0.0062 18156TIP3 H111042 3.060 7.846 3.541 0.1690 -0.6326 -0.0245 18156TIP3 H211043 3.125 7.758 3.645 -0.9567 -1.5726 -0.0959 18157TIP3 OH211044 9.507 5.601 2.490 0.1659 -0.6462 0.1381 18157TIP3 H111045 9.541 5.512 2.479 -1.0689 -0.9871 -1.1044 18157TIP3 H211046 9.419 5.589 2.524 1.1213 0.2289 3.3388 18158TIP3 OH211047 9.941 10.403 9.012 0.3082 -0.5399 -0.4706 18158TIP3 H111048 9.868 10.346 9.035 0.6222 -1.3921 -1.4867 18158TIP3 H211049 9.991 10.412 9.094 0.7888 -2.5649 -0.4848 18159TIP3 OH211050 1.528 1.990 2.362 -0.1296 -0.7079 -0.2381 18159TIP3 H111051 1.576 1.907 2.370 -0.5682 -0.9790 -0.3620 18159TIP3 H211052 1.569 2.035 2.289 0.4951 -0.5503 0.2005 18160TIP3 OH211053 0.986 4.680 9.744 -0.3603 -0.5963 -0.3500 18160TIP3 H111054 1.005 4.772 9.726 0.5012 -0.6934 0.0000 18160TIP3 H211055 0.989 4.673 9.839 1.3296 -1.3120 -0.4143 18161TIP3 OH211056 9.823 10.294 0.965 0.0944 -0.1815 -0.0360 18161TIP3 H111057 9.796 10.383 0.987 3.2811 1.2349 -1.1877 18161TIP3 H211058 9.752 10.260 0.911 -0.9776 1.9124 -0.0487 18162TIP3 OH211059 3.853 7.920 0.751 -0.7018 0.4401 -0.5055 18162TIP3 H111060 3.862 8.012 0.726 1.2439 0.6586 0.8017 18162TIP3 H211061 3.920 7.906 0.818 0.6976 -2.5277 -2.2950 18163TIP3 OH211062 0.619 7.690 10.553 0.5972 0.1069 0.0954 18163TIP3 H111063 0.689 7.756 10.558 -1.2204 2.0842 0.7431 18163TIP3 H211064 0.622 7.645 10.637 -0.2046 1.6398 0.9919 18164TIP3 OH211065 0.312 10.452 4.926 -0.0774 -0.0186 0.3256 18164TIP3 H111066 0.302 10.393 4.851 -3.1541 -1.5096 1.7270 18164TIP3 H211067 0.305 10.395 5.003 0.9766 1.7141 1.7928 18165TIP3 OH211068 1.080 7.007 13.341 1.1702 -0.0689 -0.4692 18165TIP3 H111069 1.047 7.093 13.370 0.9950 0.1781 -1.3711 18165TIP3 H211070 1.145 6.983 13.407 -0.3304 -0.2704 1.0158 18166TIP3 OH211071 2.257 7.636 13.436 -0.2282 -0.0088 0.4858 18166TIP3 H111072 2.216 7.663 13.518 0.3140 -1.1297 1.1504 18166TIP3 H211073 2.350 7.629 13.457 0.1902 1.3882 -0.6926 18167TIP3 OH211074 7.504 0.316 11.691 0.1397 -0.6328 0.0530 18167TIP3 H111075 7.436 0.250 11.679 1.4155 -2.2569 1.4078 18167TIP3 H211076 7.580 0.281 11.644 0.6482 0.2030 0.2331 18168TIP3 OH211077 8.971 10.210 9.161 -0.2139 0.6469 -0.0003 18168TIP3 H111078 8.928 10.258 9.090 -1.9690 0.3450 0.8098 18168TIP3 H211079 8.974 10.119 9.131 -1.4697 0.4198 0.5112 18169TIP3 OH211080 3.816 10.675 3.172 -0.3876 -0.0097 -0.1898 18169TIP3 H111081 3.845 10.753 3.220 -0.0268 0.8391 -1.7067 18169TIP3 H211082 3.896 10.625 3.158 -0.3189 0.2580 -0.7777 18170TIP3 OH211083 0.921 8.695 2.951 0.8544 -0.2565 -0.2029 18170TIP3 H111084 0.864 8.717 3.025 0.3253 0.8045 -0.8970 18170TIP3 H211085 0.962 8.778 2.927 -0.8273 -0.0198 -2.6103 18171TIP3 OH211086 6.329 4.464 3.798 0.0763 0.2551 -0.4466 18171TIP3 H111087 6.355 4.380 3.759 -1.3182 0.6666 -2.4208 18171TIP3 H211088 6.233 4.462 3.796 0.0164 2.1158 -1.0801 18172TIP3 OH211089 10.048 2.242 13.494 -0.4577 0.0519 -0.6720 18172TIP3 H111090 10.105 2.304 13.449 -0.2752 -0.1893 -0.7729 18172TIP3 H211091 9.968 2.240 13.442 0.2389 -1.2221 -1.7500 18173TIP3 OH211092 9.277 0.724 12.609 -0.1413 -0.1726 -0.3396 18173TIP3 H111093 9.302 0.811 12.641 -0.1075 -0.8377 1.5557 18173TIP3 H211094 9.200 0.740 12.555 0.8570 1.2208 -1.4256 18174TIP3 OH211095 3.860 8.224 12.623 -0.3319 -0.0016 0.0942 18174TIP3 H111096 3.841 8.130 12.621 -1.3599 0.1877 0.6248 18174TIP3 H211097 3.779 8.265 12.654 0.8908 0.8146 2.5139 18175TIP3 OH211098 5.106 2.757 0.546 -0.2050 -0.6025 0.0969 18175TIP3 H111099 5.077 2.840 0.584 1.7365 -0.2674 0.9726 18175TIP3 H211100 5.130 2.703 0.621 4.3610 0.2946 -0.3958 18176TIP3 OH211101 10.698 10.259 10.059 -0.1745 0.5355 -0.3232 18176TIP3 H111102 10.747 10.177 10.069 0.5406 0.9669 -0.2325 18176TIP3 H211103 10.610 10.231 10.031 -0.0484 -0.2768 0.0648 18177TIP3 OH211104 1.657 3.653 2.815 0.6931 -0.6014 0.5916 18177TIP3 H111105 1.736 3.651 2.760 -0.1656 1.7916 -0.8958 18177TIP3 H211106 1.590 3.609 2.762 0.2144 0.4488 0.2980 18178TIP3 OH211107 5.249 2.296 3.419 0.0794 -0.3246 0.2595 18178TIP3 H111108 5.321 2.307 3.357 2.0444 -2.8762 1.8790 18178TIP3 H211109 5.189 2.234 3.377 -0.0893 0.1624 -0.2239 18179TIP3 OH211110 9.467 6.961 11.635 -0.4232 -0.6138 0.4620 18179TIP3 H111111 9.506 7.043 11.605 0.8719 -1.5718 -0.6704 18179TIP3 H211112 9.540 6.899 11.634 -1.4335 -1.8519 0.9525 18180TIP3 OH211113 7.019 9.873 9.754 0.2743 -0.1737 0.2901 18180TIP3 H111114 7.011 9.908 9.665 -0.6245 -1.0505 0.0081 18180TIP3 H211115 7.082 9.802 9.748 1.8156 1.1039 0.7907 18181TIP3 OH211116 2.587 1.324 2.794 0.3679 0.3843 0.1197 18181TIP3 H111117 2.572 1.231 2.815 0.8535 0.2207 -0.2357 18181TIP3 H211118 2.563 1.371 2.874 -0.7271 0.0297 0.0230 18182TIP3 OH211119 10.223 10.483 0.227 -0.7542 0.4037 -0.0088 18182TIP3 H111120 10.291 10.531 0.179 -1.1318 0.1733 -0.7880 18182TIP3 H211121 10.238 10.505 0.319 0.7774 -0.1496 -0.0991 18183TIP3 OH211122 11.036 5.476 12.035 0.2514 0.6132 -0.0100 18183TIP3 H111123 11.042 5.411 12.105 0.9559 -0.9283 -1.4268 18183TIP3 H211124 10.942 5.481 12.015 0.0175 1.2683 1.2012 18184TIP3 OH211125 5.396 1.006 4.345 -0.4522 0.3826 0.6312 18184TIP3 H111126 5.410 0.995 4.251 -2.1284 -1.5946 0.5541 18184TIP3 H211127 5.409 0.918 4.381 -0.4312 0.9980 2.1642 18185TIP3 OH211128 9.933 1.638 9.799 -0.7648 0.0415 0.4907 18185TIP3 H111129 9.946 1.733 9.801 0.2353 -0.0526 -0.6795 18185TIP3 H211130 9.888 1.621 9.717 2.0461 -0.7831 -0.9948 18186TIP3 OH211131 5.652 4.972 11.338 -0.1251 -0.2585 -1.0765 18186TIP3 H111132 5.658 5.048 11.396 1.1199 -2.0480 1.3598 18186TIP3 H211133 5.731 4.976 11.285 0.0941 -0.0090 -0.7402 18187TIP3 OH211134 1.668 2.842 9.952 0.6193 -0.3345 0.2004 18187TIP3 H111135 1.623 2.889 10.023 0.8848 0.6522 -0.2699 18187TIP3 H211136 1.725 2.781 9.998 2.9799 2.2728 0.9958 18188TIP3 OH211137 2.061 1.759 4.035 -0.0711 0.1164 0.4524 18188TIP3 H111138 2.150 1.784 4.058 -0.5976 1.5514 1.0509 18188TIP3 H211139 2.006 1.809 4.095 -1.3234 0.1600 -0.6831 18189TIP3 OH211140 5.234 7.972 2.785 -0.0314 -0.0837 -0.2407 18189TIP3 H111141 5.287 8.035 2.834 1.2509 0.6604 -2.4176 18189TIP3 H211142 5.283 7.890 2.791 -1.3581 -0.8020 2.0267 18190TIP3 OH211143 5.972 8.623 3.167 -0.2042 0.1278 0.3890 18190TIP3 H111144 6.003 8.601 3.255 -1.6761 0.0023 0.9008 18190TIP3 H211145 5.899 8.684 3.182 -0.7316 -0.2129 -0.7179 18191TIP3 OH211146 8.689 6.798 8.450 0.5151 -0.0786 -0.2300 18191TIP3 H111147 8.694 6.894 8.445 -0.8824 -0.0339 -2.0172 18191TIP3 H211148 8.611 6.781 8.502 2.5414 -0.3571 2.9219 18192TIP3 OH211149 5.639 8.861 0.288 0.4580 0.1034 0.1891 18192TIP3 H111150 5.561 8.813 0.262 -1.1624 1.0000 2.9898 18192TIP3 H211151 5.685 8.802 0.348 0.5482 0.5712 0.5844 18193TIP3 OH211152 0.559 10.210 9.300 0.6535 0.2511 -0.0423 18193TIP3 H111153 0.597 10.297 9.312 2.3114 -0.1409 -1.8709 18193TIP3 H211154 0.487 10.223 9.239 1.5624 0.2365 -1.1470 18194TIP3 OH211155 11.032 2.431 0.416 0.9171 -0.1190 0.5575 18194TIP3 H111156 10.962 2.398 0.473 -0.5807 0.9126 -0.5826 18194TIP3 H211157 11.084 2.354 0.393 -1.5216 -1.4989 -0.7628 18195TIP3 OH211158 7.978 1.084 11.012 -0.5051 -0.1954 0.5731 18195TIP3 H111159 8.072 1.094 11.025 -0.4887 0.7747 -0.1832 18195TIP3 H211160 7.943 1.075 11.101 0.4431 -2.2377 0.7909 18196TIP3 OH211161 4.032 6.071 4.846 0.4964 0.4748 -0.2945 18196TIP3 H111162 4.114 6.064 4.894 -1.0882 0.8546 2.7356 18196TIP3 H211163 4.014 6.165 4.843 -0.9877 0.2979 1.3892 18197TIP3 OH211164 7.358 9.302 2.057 -0.4099 -1.1355 0.0007 18197TIP3 H111165 7.327 9.308 1.966 -0.3312 -0.3577 0.0224 18197TIP3 H211166 7.278 9.293 2.109 -0.7622 1.9511 0.1555 18198TIP3 OH211167 1.233 5.129 9.480 0.1906 0.2989 0.6584 18198TIP3 H111168 1.205 5.121 9.388 1.6480 0.6342 0.1688 18198TIP3 H211169 1.160 5.091 9.529 -0.1861 -0.8287 -0.6861 18199TIP3 OH211170 -0.027 10.036 3.007 -0.1788 0.5821 -0.4231 18199TIP3 H111171 0.053 9.993 3.038 -0.2323 -0.7320 -1.9725 18199TIP3 H211172 -0.009 10.057 2.915 -1.8852 -0.5540 -1.0719 18200TIP3 OH211173 11.201 9.502 0.480 -0.0599 0.2087 -0.0252 18200TIP3 H111174 11.222 9.595 0.473 -1.6965 0.5373 -1.1315 18200TIP3 H211175 11.110 9.495 0.451 -0.2615 -1.6298 0.8624 18201TIP3 OH211176 1.220 1.651 2.025 -0.2654 0.1792 0.4317 18201TIP3 H111177 1.266 1.707 2.087 0.1107 -0.6038 0.8607 18201TIP3 H211178 1.127 1.667 2.043 -0.1716 -0.5695 1.6950 18202TIP3 OH211179 5.804 11.337 3.449 0.7003 -0.0333 -0.1784 18202TIP3 H111180 5.732 11.400 3.448 0.3564 -0.4217 -0.9002 18202TIP3 H211181 5.802 11.299 3.537 -1.1136 -1.3087 -0.7242 18203TIP3 OH211182 9.323 6.652 11.527 -0.0587 0.4851 -0.3165 18203TIP3 H111183 9.407 6.652 11.482 -1.0531 -0.4734 -2.2951 18203TIP3 H211184 9.302 6.744 11.539 0.0454 0.7948 -2.2774 18204TIP3 OH211185 2.567 2.044 3.927 0.0382 0.2715 -0.6661 18204TIP3 H111186 2.500 2.088 3.979 -0.7331 -3.8066 2.2179 18204TIP3 H211187 2.518 1.987 3.868 0.7304 -2.5881 1.3090 18205TIP3 OH211188 9.479 4.303 9.204 -0.0262 0.2312 -0.0012 18205TIP3 H111189 9.521 4.267 9.125 2.0030 1.6335 0.3614 18205TIP3 H211190 9.526 4.385 9.220 -3.4064 2.3280 0.0952 18206TIP3 OH211191 9.317 3.824 3.081 0.2528 -0.7001 -0.2910 18206TIP3 H111192 9.380 3.800 3.014 0.5393 -0.4264 -0.1231 18206TIP3 H211193 9.370 3.850 3.156 -0.0631 -2.0112 0.4165 18207TIP3 OH211194 3.814 1.768 0.075 0.5047 -0.1747 0.6286 18207TIP3 H111195 3.887 1.807 0.124 -0.7804 0.5789 2.0309 18207TIP3 H211196 3.792 1.689 0.124 0.3088 -0.3270 0.2951 18208TIP3 OH211197 7.186 1.109 13.027 -0.1176 -0.0928 -0.0470 18208TIP3 H111198 7.251 1.150 13.086 0.7042 1.0015 -1.6451 18208TIP3 H211199 7.214 1.018 13.020 1.8262 0.5471 -1.3758 18209TIP3 OH211200 7.723 2.230 12.657 -0.0850 0.1032 -0.1587 18209TIP3 H111201 7.680 2.152 12.624 -0.6785 -0.2702 1.4071 18209TIP3 H211202 7.772 2.265 12.582 -0.3276 -1.3981 -1.0415 18210TIP3 OH211203 8.816 11.391 11.065 0.0257 0.5829 -0.3137 18210TIP3 H111204 8.875 11.454 11.025 -0.1735 0.5869 -0.6025 18210TIP3 H211205 8.872 11.340 11.125 0.9174 -1.1488 -2.4765 18211TIP3 OH211206 9.436 3.757 11.286 -0.1069 -0.3368 -0.1376 18211TIP3 H111207 9.493 3.794 11.353 0.6977 -1.4717 -0.1550 18211TIP3 H211208 9.368 3.711 11.335 0.2565 -0.8328 -0.0900 18212TIP3 OH211209 6.498 3.517 2.930 0.1368 -0.0350 0.4279 18212TIP3 H111210 6.477 3.425 2.948 1.8683 -0.4361 0.5376 18212TIP3 H211211 6.435 3.544 2.863 -2.8559 -0.1616 3.0005 18213TIP3 OH211212 1.559 8.971 1.228 -0.0335 -0.2157 -0.4986 18213TIP3 H111213 1.651 8.979 1.202 0.5793 -0.8404 1.3084 18213TIP3 H211214 1.541 8.877 1.225 0.3824 -0.4478 2.1445 18214TIP3 OH211215 2.698 0.724 0.728 0.7324 -0.2233 -0.4055 18214TIP3 H111216 2.772 0.749 0.674 0.3582 -0.2464 -0.9424 18214TIP3 H211217 2.662 0.646 0.685 -0.1198 0.2919 -0.6496 18215TIP3 OH211218 8.878 10.270 8.363 0.3233 0.3245 0.4956 18215TIP3 H111219 8.835 10.290 8.280 0.2192 -0.3224 0.3875 18215TIP3 H211220 8.966 10.308 8.354 0.6466 -0.5821 -0.2989 18216TIP3 OH211221 5.572 9.935 11.538 -0.2427 -0.6586 -0.2061 18216TIP3 H111222 5.649 9.985 11.511 -1.6681 1.2205 -1.0157 18216TIP3 H211223 5.521 9.926 11.458 -0.9533 -1.7820 0.3493 18217TIP3 OH211224 0.098 7.596 13.051 0.2352 0.2578 -0.0163 18217TIP3 H111225 0.086 7.670 13.112 0.4615 -0.0249 0.3758 18217TIP3 H211226 0.193 7.588 13.043 0.3239 -1.6920 2.0558 18218TIP3 OH211227 8.129 10.299 12.737 0.0569 0.1194 0.2931 18218TIP3 H111228 8.054 10.311 12.679 -0.5440 -0.2306 0.9806 18218TIP3 H211229 8.181 10.231 12.695 -0.0005 0.3707 -0.1932 18219TIP3 OH211230 7.700 4.377 13.495 -0.4631 -0.9293 -0.2175 18219TIP3 H111231 7.612 4.408 13.477 0.0089 -0.6300 -2.2378 18219TIP3 H211232 7.752 4.405 13.420 1.5081 -0.5716 1.1728 18220TIP3 OH211233 1.137 1.535 0.724 -0.3796 -0.5462 -0.0241 18220TIP3 H111234 1.121 1.625 0.695 -2.7612 -0.3351 1.5940 18220TIP3 H211235 1.217 1.509 0.679 0.0336 2.1427 -1.0540 18221TIP3 OH211236 10.888 5.265 1.854 0.6713 0.0114 0.3500 18221TIP3 H111237 10.951 5.209 1.809 0.5060 0.5327 -0.5579 18221TIP3 H211238 10.808 5.212 1.858 -0.3000 0.9817 -2.7983 18222TIP3 OH211239 6.156 1.435 4.312 -0.2075 0.5867 0.5319 18222TIP3 H111240 6.138 1.499 4.381 -2.7881 -1.3221 1.8044 18222TIP3 H211241 6.083 1.443 4.251 0.8992 0.7095 -0.8363 18223TIP3 OH211242 6.936 1.379 1.300 0.9119 -0.2832 0.1073 18223TIP3 H111243 6.914 1.308 1.239 1.2260 0.6641 -1.1371 18223TIP3 H211244 6.898 1.351 1.383 -0.0912 -1.3109 -0.6655 18224TIP3 OH211245 6.583 7.311 3.462 0.0995 -0.1369 0.6656 18224TIP3 H111246 6.493 7.276 3.465 -0.3523 0.9256 -0.0683 18224TIP3 H211247 6.599 7.328 3.369 0.2768 1.6521 0.9969 18225TIP3 OH211248 10.082 10.954 12.732 -0.2750 -0.4736 0.4065 18225TIP3 H111249 10.104 10.995 12.649 2.6614 -2.4190 0.1087 18225TIP3 H211250 10.102 11.021 12.798 -3.5058 1.4225 -0.3248 18226TIP3 OH211251 6.539 4.011 1.355 -0.3691 -0.5723 0.2134 18226TIP3 H111252 6.516 3.955 1.280 -0.9793 -0.2562 0.1559 18226TIP3 H211253 6.461 4.065 1.369 -0.2439 -0.5989 1.0558 18227TIP3 OH211254 3.807 8.869 9.975 -0.0898 0.0169 0.5251 18227TIP3 H111255 3.796 8.778 10.003 -0.1049 0.2401 1.2519 18227TIP3 H211256 3.885 8.867 9.920 -0.8158 -0.6621 -0.5351 18228TIP3 OH211257 10.465 0.549 3.627 -0.4477 0.4841 -0.0235 18228TIP3 H111258 10.524 0.612 3.668 -0.4910 1.6191 -1.6059 18228TIP3 H211259 10.523 0.489 3.580 -0.4760 1.0931 -0.8743 18229TIP3 OH211260 9.693 0.659 0.287 -0.5132 0.5834 0.1808 18229TIP3 H111261 9.745 0.705 0.220 -0.7987 0.3571 -0.2022 18229TIP3 H211262 9.610 0.707 0.290 -0.1935 1.0960 0.9736 18230TIP3 OH211263 8.866 10.955 4.791 0.1799 -0.1169 0.4540 18230TIP3 H111264 8.847 10.957 4.697 -1.1430 2.0481 0.6859 18230TIP3 H211265 8.962 10.952 4.796 0.3780 1.7206 -1.0265 18231TIP3 OH211266 4.847 9.001 1.299 -0.3437 -0.1778 0.1566 18231TIP3 H111267 4.865 8.971 1.388 2.3220 -0.2217 -0.2973 18231TIP3 H211268 4.916 9.065 1.282 -1.8495 1.1243 -1.2936 18232TIP3 OH211269 6.329 8.798 1.092 -0.3483 0.5994 0.8510 18232TIP3 H111270 6.390 8.756 1.032 1.4622 0.9311 2.3411 18232TIP3 H211271 6.305 8.880 1.049 -0.4767 0.0430 -0.1644 18233TIP3 OH211272 8.930 1.699 1.518 0.0814 -0.8575 -0.2838 18233TIP3 H111273 9.012 1.742 1.492 -0.3121 1.5141 1.9707 18233TIP3 H211274 8.918 1.630 1.453 2.4736 0.4093 -2.2779 18234TIP3 OH211275 10.390 1.556 12.767 -0.4928 0.6241 0.0540 18234TIP3 H111276 10.349 1.521 12.688 -2.3760 1.6334 0.5232 18234TIP3 H211277 10.443 1.484 12.801 -0.6321 -0.2262 -1.4438 18235TIP3 OH211278 9.284 0.517 0.821 -0.2898 -0.2003 0.2134 18235TIP3 H111279 9.247 0.601 0.794 -0.3966 -0.5212 -0.6613 18235TIP3 H211280 9.253 0.505 0.911 -1.0086 0.2676 0.0326 18236TIP3 OH211281 7.301 7.636 8.852 -0.4502 0.3167 -0.3470 18236TIP3 H111282 7.375 7.595 8.808 -0.4736 -0.0457 -0.0504 18236TIP3 H211283 7.309 7.730 8.831 -0.2583 0.1971 -0.8171 18237TIP3 OH211284 8.105 2.429 9.345 0.0970 -0.2310 -0.9150 18237TIP3 H111285 8.027 2.410 9.292 0.0687 0.1472 -1.0126 18237TIP3 H211286 8.176 2.436 9.282 0.1421 -0.2104 -0.8619 18238TIP3 OH211287 6.519 2.559 0.699 -0.7789 -0.3249 -0.1244 18238TIP3 H111288 6.489 2.479 0.657 0.8889 -0.8352 -0.4197 18238TIP3 H211289 6.512 2.541 0.793 1.8879 -1.8410 -0.1210 18239TIP3 OH211290 8.877 5.525 11.623 -0.6841 -0.0123 0.8245 18239TIP3 H111291 8.902 5.587 11.691 0.0610 0.1649 0.3904 18239TIP3 H211292 8.949 5.463 11.618 -0.0740 0.7653 -0.7461 18240TIP3 OH211293 9.150 0.192 11.985 -0.2886 -0.3816 0.0997 18240TIP3 H111294 9.211 0.255 12.023 1.4317 -0.2009 -2.7501 18240TIP3 H211295 9.065 0.216 12.022 0.4068 3.2117 -0.3560 18241TIP3 OH211296 9.679 2.008 2.711 -0.4773 -0.0452 0.0028 18241TIP3 H111297 9.655 2.073 2.778 -0.4067 -1.4275 1.4340 18241TIP3 H211298 9.728 2.058 2.646 -1.7945 1.6291 0.2274 18242TIP3 OH211299 3.991 8.937 13.392 -0.0700 -0.6820 -0.5780 18242TIP3 H111300 4.024 9.023 13.364 -1.1287 -0.1999 -0.3841 18242TIP3 H211301 3.922 8.957 13.454 1.1937 -1.7211 1.2623 18243TIP3 OH211302 10.723 5.301 11.748 -0.6938 0.4448 -0.0107 18243TIP3 H111303 10.714 5.392 11.774 -0.9982 0.8170 -1.3560 18243TIP3 H211304 10.683 5.296 11.661 1.9213 -0.3280 -1.2646 18244TIP3 OH211305 4.900 1.333 11.049 -0.1214 0.7544 -0.0082 18244TIP3 H111306 4.937 1.254 11.010 -1.5039 0.4365 -0.7229 18244TIP3 H211307 4.912 1.321 11.144 1.2328 0.4988 -0.1926 18245TIP3 OH211308 8.578 0.805 13.436 0.0217 0.7270 -0.3761 18245TIP3 H111309 8.652 0.766 13.389 1.1986 0.7655 1.3629 18245TIP3 H211310 8.605 0.895 13.453 -0.6456 0.8944 -0.1773 18246TIP3 OH211311 10.453 8.775 12.966 0.2498 0.0742 0.7626 18246TIP3 H111312 10.370 8.735 12.940 0.7727 0.7436 -2.3236 18246TIP3 H211313 10.505 8.779 12.885 2.1904 2.2767 1.9670 18247TIP3 OH211314 6.510 2.329 3.670 -0.7396 -0.3911 0.2789 18247TIP3 H111315 6.461 2.262 3.717 -1.1390 0.0173 0.4570 18247TIP3 H211316 6.583 2.282 3.629 0.0080 -0.6684 1.8451 18248TIP3 OH211317 2.088 1.897 12.861 -0.0998 -0.5168 0.7360 18248TIP3 H111318 2.163 1.956 12.861 -0.1455 -0.4432 -0.0357 18248TIP3 H211319 2.037 1.923 12.783 -1.4543 0.0932 1.7814 18249TIP3 OH211320 1.443 8.891 1.833 -0.2155 0.1952 0.0341 18249TIP3 H111321 1.402 8.973 1.861 -1.3403 -0.7446 1.2662 18249TIP3 H211322 1.427 8.888 1.738 -1.5926 0.6473 0.2306 18250TIP3 OH211323 6.526 0.054 11.242 0.6130 0.4721 0.1283 18250TIP3 H111324 6.452 0.007 11.280 0.9207 0.6165 0.9206 18250TIP3 H211325 6.538 0.014 11.156 0.6008 -0.6093 0.6147 18251TIP3 OH211326 9.344 11.512 2.851 0.6753 -0.4205 0.1838 18251TIP3 H111327 9.337 11.502 2.946 0.6876 -3.2731 -0.0259 18251TIP3 H211328 9.253 11.522 2.821 0.6503 0.1918 0.4404 18252TIP3 OH211329 8.946 1.316 2.659 -0.9242 0.4428 -0.2426 18252TIP3 H111330 8.990 1.393 2.695 0.1882 0.1194 -0.8673 18252TIP3 H211331 9.017 1.257 2.633 -1.7553 -0.7392 0.0778 18253TIP3 OH211332 3.154 10.198 1.672 0.2754 0.5107 0.0347 18253TIP3 H111333 3.227 10.259 1.671 -0.4268 1.3643 -0.7336 18253TIP3 H211334 3.095 10.231 1.740 0.1086 0.4144 -0.0622 18254TIP3 OH211335 0.563 10.275 0.819 0.4635 0.2819 0.0741 18254TIP3 H111336 0.638 10.263 0.877 0.2091 1.8417 0.7901 18254TIP3 H211337 0.490 10.233 0.865 0.8030 -1.0249 -0.5130 18255TIP3 OH211338 0.687 2.905 4.211 0.4293 0.1280 0.3171 18255TIP3 H111339 0.627 2.978 4.221 2.4367 2.1857 -1.5571 18255TIP3 H211340 0.630 2.828 4.207 -1.8845 1.7152 0.7479 18256TIP3 OH211341 11.186 0.222 11.415 0.2793 0.2335 0.3090 18256TIP3 H111342 11.151 0.144 11.373 2.0980 -0.2448 -0.4017 18256TIP3 H211343 11.149 0.295 11.364 -1.3995 -0.1253 0.9601 18257TIP3 OH211344 10.463 0.613 10.748 0.1677 0.1007 -0.4572 18257TIP3 H111345 10.459 0.693 10.695 -2.1980 -0.1886 -0.8068 18257TIP3 H211346 10.439 0.641 10.836 -1.8022 -0.3520 -0.8097 18258TIP3 OH211347 6.991 9.140 10.008 -0.0351 0.2225 0.1946 18258TIP3 H111348 6.990 9.079 10.081 -0.4021 0.7841 0.6633 18258TIP3 H211349 6.948 9.219 10.041 0.5174 0.7755 -0.3629 18259TIP3 OH211350 10.589 6.101 4.770 0.2560 -0.5358 -0.0391 18259TIP3 H111351 10.504 6.144 4.764 0.5955 0.1897 0.2998 18259TIP3 H211352 10.579 6.036 4.840 -0.7000 -2.0726 -1.5122 18260TIP3 OH211353 1.037 9.366 13.463 0.5061 0.2655 -0.7788 18260TIP3 H111354 1.031 9.462 13.467 1.1323 0.4801 -3.3973 18260TIP3 H211355 1.104 9.349 13.397 0.4619 -2.0153 -0.3177 18261TIP3 OH211356 0.619 1.044 4.368 -0.2421 -0.2292 -0.1883 18261TIP3 H111357 0.615 1.018 4.276 -1.6748 -0.5788 -0.0443 18261TIP3 H211358 0.658 1.132 4.367 -0.0877 -0.3020 -1.1028 18262TIP3 OH211359 6.717 0.938 3.251 -0.8414 -0.2335 0.0743 18262TIP3 H111360 6.686 0.891 3.328 1.2430 -0.7520 0.6689 18262TIP3 H211361 6.793 0.889 3.221 -2.0760 -0.5718 -2.9134 18263TIP3 OH211362 1.787 9.341 4.284 -0.3582 0.1458 0.0917 18263TIP3 H111363 1.740 9.307 4.360 -0.5603 1.7927 0.7378 18263TIP3 H211364 1.771 9.435 4.285 -1.3793 0.0879 -2.7084 18264TIP3 OH211365 2.646 8.425 9.012 0.1537 0.1416 0.2430 18264TIP3 H111366 2.625 8.464 8.928 -1.3569 -0.4808 0.3092 18264TIP3 H211367 2.694 8.345 8.990 -0.7430 -0.3234 -0.0683 18265TIP3 OH211368 2.880 11.343 1.822 -0.0789 -0.1918 0.1125 18265TIP3 H111369 2.902 11.284 1.750 -0.3670 0.4345 -0.4924 18265TIP3 H211370 2.801 11.389 1.793 -0.9324 -0.8152 1.3311 18266TIP3 OH211371 3.808 10.415 10.256 0.4279 0.5274 -0.0395 18266TIP3 H111372 3.848 10.428 10.341 -0.0847 0.7129 0.1789 18266TIP3 H211373 3.875 10.443 10.193 0.7552 0.5202 0.3059 18267TIP3 OH211374 1.051 5.613 10.346 -0.1531 0.4931 -0.4200 18267TIP3 H111375 1.103 5.619 10.266 1.3103 -1.0788 0.3482 18267TIP3 H211376 1.114 5.618 10.417 -1.3929 1.5278 0.6766 18268TIP3 OH211377 1.926 2.817 3.106 -0.4512 -0.2709 -0.2928 18268TIP3 H111378 1.922 2.784 3.016 -1.5462 -2.1047 0.3692 18268TIP3 H211379 1.878 2.752 3.157 3.9349 -1.8910 2.3900 18269TIP3 OH211380 0.877 8.676 0.068 0.3063 -0.1943 0.7824 18269TIP3 H111381 0.799 8.622 0.055 0.4453 -0.2969 0.3194 18269TIP3 H211382 0.903 8.701 -0.021 0.5143 0.2509 0.9654 18270TIP3 OH211383 1.475 5.314 13.148 -0.7145 -0.3141 -0.5658 18270TIP3 H111384 1.508 5.360 13.225 1.2329 -1.6672 -0.4998 18270TIP3 H211385 1.405 5.258 13.181 0.4946 -1.3230 0.3992 18271TIP3 OH211386 4.084 4.841 13.432 -0.3923 -0.1010 -0.4160 18271TIP3 H111387 4.134 4.821 13.352 -0.7398 -0.6565 -0.5004 18271TIP3 H211388 4.072 4.756 13.475 -0.0782 0.2212 0.3072 18272TIP3 OH211389 2.064 7.074 0.867 -0.3223 -0.4743 -0.0027 18272TIP3 H111390 2.002 7.048 0.800 0.8358 1.4548 -1.9629 18272TIP3 H211391 2.010 7.098 0.942 -2.0012 1.0991 -1.6231 18273TIP3 OH211392 3.496 9.899 1.124 0.2218 -0.1114 0.3302 18273TIP3 H111393 3.472 9.890 1.032 0.0468 1.0394 0.2389 18273TIP3 H211394 3.458 9.823 1.168 -1.0367 0.1414 -0.2948 18274TIP3 OH211395 5.918 2.598 0.060 -1.0449 -0.5663 0.6771 18274TIP3 H111396 5.874 2.628 -0.019 -0.3364 1.1010 0.8615 18274TIP3 H211397 6.004 2.568 0.029 1.4270 4.8607 1.1094 18275TIP3 OH211398 5.838 9.404 0.844 -0.0377 -0.5019 0.0525 18275TIP3 H111399 5.776 9.454 0.896 -0.0332 0.8406 -1.1779 18275TIP3 H211400 5.790 9.383 0.763 1.0890 0.6570 -0.9687 18276TIP3 OH211401 2.252 8.952 0.122 0.1150 -0.0891 -0.2735 18276TIP3 H111402 2.263 8.876 0.066 -0.4584 -0.7890 0.5497 18276TIP3 H211403 2.242 9.026 0.062 4.4690 0.0308 -1.2184 18277TIP3 OH211404 0.198 2.946 10.164 0.2937 1.4124 -0.2615 18277TIP3 H111405 0.105 2.959 10.150 -0.2678 -0.3945 1.4358 18277TIP3 H211406 0.206 2.928 10.258 1.9959 -0.9723 -0.7736 18278TIP3 OH211407 9.374 6.692 13.357 -0.0467 -0.2790 0.1857 18278TIP3 H111408 9.411 6.775 13.386 -0.3040 -0.3762 0.8080 18278TIP3 H211409 9.370 6.639 13.437 0.8355 -1.1653 -0.3405 18279TIP3 OH211410 4.168 7.435 4.374 0.4201 0.2777 0.0761 18279TIP3 H111411 4.230 7.363 4.392 0.2498 0.5672 2.0039 18279TIP3 H211412 4.181 7.496 4.446 0.1797 1.9730 -1.2540 18280TIP3 OH211413 9.817 0.908 3.681 -0.3959 0.5278 0.4115 18280TIP3 H111414 9.755 0.901 3.754 -2.2309 2.3997 -0.8412 18280TIP3 H211415 9.763 0.894 3.603 1.0558 0.9138 -0.7001 18281TIP3 OH211416 2.173 4.521 10.279 0.2783 -0.2886 0.0992 18281TIP3 H111417 2.175 4.475 10.195 -0.2737 0.4495 -0.3283 18281TIP3 H211418 2.161 4.613 10.256 -0.1721 -0.1103 1.0036 18282TIP3 OH211419 8.338 11.269 12.918 -0.6037 -0.4929 0.3067 18282TIP3 H111420 8.317 11.273 13.011 -1.4742 3.6832 0.1362 18282TIP3 H211421 8.426 11.307 12.912 -0.3037 -1.2753 -0.5616 18283TIP3 OH211422 2.914 4.862 2.763 -0.5148 0.0592 0.2375 18283TIP3 H111423 2.870 4.896 2.841 2.1211 -1.7723 2.7755 18283TIP3 H211424 2.961 4.937 2.728 1.5381 0.2595 3.0098 18284TIP3 OH211425 2.453 7.884 10.199 -0.3599 0.1775 0.1598 18284TIP3 H111426 2.425 7.949 10.134 -0.7732 -0.0897 0.0663 18284TIP3 H211427 2.455 7.931 10.282 0.0871 0.5010 -0.0259 18285TIP3 OH211428 8.718 0.704 5.228 0.5145 0.8285 -0.5341 18285TIP3 H111429 8.685 0.786 5.192 -0.3663 0.5924 -0.2915 18285TIP3 H211430 8.667 0.692 5.309 1.2322 0.4717 -0.1269 18286TIP3 OH211431 6.973 4.299 9.982 -0.2408 0.3543 0.3186 18286TIP3 H111432 6.998 4.308 9.890 0.4205 -0.4916 0.3952 18286TIP3 H211433 6.880 4.321 9.985 -0.1010 1.0779 -0.4273 18287TIP3 OH211434 2.851 2.861 11.472 -0.1046 -0.2525 0.0033 18287TIP3 H111435 2.890 2.785 11.515 -0.5248 -1.0890 -1.0257 18287TIP3 H211436 2.877 2.853 11.380 -0.5780 0.5748 -0.2203 18288TIP3 OH211437 4.068 5.675 11.325 -0.0175 -0.0236 -0.0659 18288TIP3 H111438 4.152 5.690 11.281 0.6577 1.5018 1.5872 18288TIP3 H211439 4.014 5.631 11.260 1.3845 0.8309 -1.8992 18289TIP3 OH211440 5.590 0.318 4.033 0.2391 0.0622 -0.5924 18289TIP3 H111441 5.571 0.229 4.062 2.3626 -0.4529 -0.6106 18289TIP3 H211442 5.594 0.312 3.938 2.1307 -0.2704 -0.5326 18290TIP3 OH211443 11.620 1.508 4.901 -0.0438 0.2545 0.1884 18290TIP3 H111444 11.543 1.524 4.957 -0.5617 1.1300 -0.7385 18290TIP3 H211445 11.613 1.573 4.832 -0.0150 -1.4745 -1.5256 18291TIP3 OH211446 10.598 1.024 2.182 -0.0478 -0.0363 0.0899 18291TIP3 H111447 10.665 1.090 2.163 -0.5570 0.3863 -0.2561 18291TIP3 H211448 10.589 1.025 2.277 1.0204 -0.6826 0.2211 18292TIP3 OH211449 1.259 10.229 13.559 0.1528 0.2395 0.5882 18292TIP3 H111450 1.209 10.310 13.567 -0.4324 -0.2428 2.0272 18292TIP3 H211451 1.201 10.171 13.509 0.6410 0.7351 -0.5924 18293TIP3 OH211452 0.907 0.294 0.881 0.5295 0.4951 0.7636 18293TIP3 H111453 0.949 0.377 0.856 1.2386 -0.8170 -2.8890 18293TIP3 H211454 0.827 0.291 0.830 0.7799 -1.2738 0.4086 18294TIP3 OH211455 8.755 4.567 9.795 -0.2630 0.1966 0.5470 18294TIP3 H111456 8.759 4.562 9.891 -0.4189 -0.5763 0.5191 18294TIP3 H211457 8.728 4.657 9.777 -2.3205 -0.2119 1.3064 18295TIP3 OH211458 1.075 10.260 9.154 0.3696 -0.5122 -0.4998 18295TIP3 H111459 1.113 10.262 9.066 0.7329 0.3584 -0.3401 18295TIP3 H211460 1.039 10.172 9.163 0.0543 -0.5149 -1.6344 18296TIP3 OH211461 2.464 8.623 12.227 -0.1315 0.0877 0.1873 18296TIP3 H111462 2.469 8.552 12.292 0.5961 -0.3200 -0.3048 18296TIP3 H211463 2.471 8.703 12.279 -0.4222 -0.2052 0.6983 18297TIP3 OH211464 2.061 5.769 10.377 0.6275 -0.5738 0.6441 18297TIP3 H111465 2.008 5.717 10.437 -0.8339 -0.1338 -0.2191 18297TIP3 H211466 1.999 5.828 10.334 1.3918 -1.5500 -2.0467 18298TIP3 OH211467 3.714 9.157 3.261 0.2282 -0.4618 0.1540 18298TIP3 H111468 3.774 9.084 3.273 1.1910 0.0038 -1.5997 18298TIP3 H211469 3.635 9.118 3.224 0.6578 -0.6589 -0.5681 18299TIP3 OH211470 3.701 1.189 1.303 0.7259 -0.4718 -0.3143 18299TIP3 H111471 3.712 1.169 1.396 -0.5471 2.0519 0.4967 18299TIP3 H211472 3.684 1.104 1.262 -2.0715 -1.4070 2.3397 18300TIP3 OH211473 7.064 3.184 5.258 -0.4899 -0.4916 0.3034 18300TIP3 H111474 7.117 3.116 5.217 -1.0860 0.6053 -2.4639 18300TIP3 H211475 6.974 3.154 5.247 -0.6660 -0.6688 1.8772 18301TIP3 OH211476 5.686 2.864 0.149 -0.0074 -0.2128 0.3907 18301TIP3 H111477 5.649 2.943 0.187 -0.6350 -1.1761 1.8677 18301TIP3 H211478 5.750 2.833 0.213 1.2531 -0.1819 -0.7919 18302TIP3 OH211479 4.574 6.273 0.183 -0.0967 0.2731 -0.3139 18302TIP3 H111480 4.631 6.197 0.196 0.5475 0.7586 -0.2489 18302TIP3 H211481 4.616 6.323 0.114 -0.5704 0.5281 -0.4221 18303TIP3 OH211482 5.731 8.734 12.421 -0.4151 0.1946 -0.5389 18303TIP3 H111483 5.718 8.657 12.366 -2.0975 0.8818 -1.1725 18303TIP3 H211484 5.646 8.778 12.421 -0.8608 -0.2929 3.4883 18304TIP3 OH211485 2.601 8.928 11.119 0.4486 0.1712 0.0281 18304TIP3 H111486 2.690 8.945 11.086 0.5597 2.0183 1.0866 18304TIP3 H211487 2.550 9.003 11.089 -1.1098 -1.4684 -1.6013 18305TIP3 OH211488 9.900 6.204 0.407 0.0962 -0.3317 0.2711 18305TIP3 H111489 9.984 6.246 0.424 0.0480 -0.1250 -0.0080 18305TIP3 H211490 9.836 6.276 0.412 0.1897 -0.0420 -1.9145 18306TIP3 OH211491 1.703 3.725 13.413 -0.5226 -0.4448 -0.4540 18306TIP3 H111492 1.696 3.684 13.499 -0.1965 -1.5512 -0.9366 18306TIP3 H211493 1.613 3.726 13.380 -1.2029 2.9080 1.1574 18307TIP3 OH211494 0.337 8.583 11.915 -0.3543 0.1801 -0.0926 18307TIP3 H111495 0.353 8.613 11.825 -0.6839 1.2439 0.1834 18307TIP3 H211496 0.273 8.512 11.906 -1.3021 1.0758 -0.6236 18308TIP3 OH211497 3.846 4.020 0.504 0.3555 0.1264 0.0069 18308TIP3 H111498 3.877 4.065 0.583 3.0347 -1.4898 0.0372 18308TIP3 H211499 3.795 4.085 0.457 2.7509 2.7491 0.7437 18309TIP3 OH211500 2.209 10.335 10.531 -0.3820 -0.0136 -0.1679 18309TIP3 H111501 2.305 10.337 10.540 -0.4338 -0.1324 0.4696 18309TIP3 H211502 2.194 10.322 10.437 0.2218 0.6168 -0.3626 18310TIP3 OH211503 8.988 10.192 11.325 -0.1966 -0.7123 -0.1795 18310TIP3 H111504 9.047 10.117 11.318 1.4989 0.5227 0.2819 18310TIP3 H211505 8.937 10.191 11.244 0.6009 -1.7019 -0.6803 18311TIP3 OH211506 10.223 10.841 3.410 -0.2636 -0.3909 -0.0087 18311TIP3 H111507 10.315 10.822 3.430 -0.8393 -1.7150 1.6590 18311TIP3 H211508 10.194 10.897 3.482 -0.8864 -0.3939 -0.2512 18312TIP3 OH211509 1.918 0.162 4.428 0.1500 0.0344 0.3421 18312TIP3 H111510 1.915 0.099 4.500 0.4097 -0.7945 -0.3548 18312TIP3 H211511 1.853 0.131 4.366 0.3267 0.4156 -0.0421 18313TIP3 OH211512 3.373 4.650 1.096 -0.2936 0.2290 0.4149 18313TIP3 H111513 3.296 4.680 1.144 0.7619 2.0170 1.1242 18313TIP3 H211514 3.389 4.718 1.031 -0.1397 -0.8472 -0.7025 18314TIP3 OH211515 7.177 11.264 10.573 0.0320 -0.8810 0.1081 18314TIP3 H111516 7.268 11.238 10.586 0.6422 0.7863 -0.5126 18314TIP3 H211517 7.171 11.352 10.610 -1.2282 -0.7955 -0.2298 18315TIP3 OH211518 8.264 7.605 11.247 -0.3117 -0.3278 0.8589 18315TIP3 H111519 8.295 7.602 11.337 2.0102 -0.1865 0.1347 18315TIP3 H211520 8.285 7.693 11.217 2.0175 -1.3502 -0.7612 18316TIP3 OH211521 8.090 11.500 13.009 -0.0088 0.0188 0.2352 18316TIP3 H111522 8.123 11.439 13.076 -1.0441 -1.7050 -0.7483 18316TIP3 H211523 8.018 11.545 13.052 -1.2294 -1.6992 0.0834 18317TIP3 OH211524 7.010 2.784 13.355 -0.4363 -0.0955 0.3851 18317TIP3 H111525 7.084 2.758 13.410 -0.1733 1.3887 0.7835 18317TIP3 H211526 6.950 2.710 13.359 0.7503 -1.0805 0.5400 18318TIP3 OH211527 7.146 9.274 3.424 0.0076 -0.2035 0.7124 18318TIP3 H111528 7.170 9.325 3.347 0.2701 0.6971 1.3717 18318TIP3 H211529 7.062 9.234 3.402 -0.2915 0.6581 0.2395 18319TIP3 OH211530 8.666 3.001 11.641 0.2702 -0.1073 -0.4516 18319TIP3 H111531 8.591 2.942 11.654 0.1580 0.0099 -0.5565 18319TIP3 H211532 8.632 3.069 11.583 -0.3528 1.4370 1.6025 18320TIP3 OH211533 7.864 0.523 3.059 -0.2888 -0.2123 0.6403 18320TIP3 H111534 7.877 0.604 3.010 1.5967 -0.7091 0.2381 18320TIP3 H211535 7.770 0.509 3.057 -0.3709 0.1636 -2.2253 18321TIP3 OH211536 4.196 4.756 2.285 0.2105 -1.0078 0.3603 18321TIP3 H111537 4.245 4.835 2.265 1.8266 -2.4542 -1.8736 18321TIP3 H211538 4.113 4.787 2.323 0.7119 1.7107 -0.6139 18322TIP3 OH211539 7.787 4.276 10.961 -0.6697 0.0445 0.3351 18322TIP3 H111540 7.824 4.329 11.032 -1.3755 1.8278 -0.5677 18322TIP3 H211541 7.858 4.269 10.897 -0.7466 0.4033 0.2058 18323TIP3 OH211542 6.277 10.455 2.347 -0.7982 0.5699 0.0623 18323TIP3 H111543 6.371 10.455 2.364 -1.1493 -0.9786 2.5707 18323TIP3 H211544 6.269 10.468 2.252 1.7776 3.7460 0.1156 18324TIP3 OH211545 9.502 6.690 11.300 0.0472 0.5301 0.0589 18324TIP3 H111546 9.573 6.628 11.282 -1.1334 -0.1434 -2.9156 18324TIP3 H211547 9.544 6.775 11.301 1.0749 0.0538 -0.5902 18325TIP3 OH211548 4.158 0.836 9.708 -0.0865 -0.1991 0.6552 18325TIP3 H111549 4.229 0.882 9.663 -1.0320 0.4422 -0.2130 18325TIP3 H211550 4.105 0.800 9.637 0.4643 -2.4374 1.2900 18326TIP3 OH211551 8.753 2.191 2.334 -0.1648 -0.4288 0.3070 18326TIP3 H111552 8.779 2.117 2.389 -0.2944 0.7467 2.0030 18326TIP3 H211553 8.687 2.237 2.385 0.1406 1.0419 -0.5746 18327TIP3 OH211554 0.126 5.857 3.644 -0.0456 0.1670 -0.1637 18327TIP3 H111555 0.118 5.925 3.577 -0.1429 0.2750 -0.0412 18327TIP3 H211556 0.039 5.850 3.682 -0.2049 -0.4879 -0.6264 18328TIP3 OH211557 1.513 2.643 4.019 0.4809 -0.4840 -0.3948 18328TIP3 H111558 1.418 2.657 4.027 0.6259 1.1391 -1.0821 18328TIP3 H211559 1.545 2.643 4.109 -0.0101 0.3445 -0.2039 18329TIP3 OH211560 2.602 6.434 12.456 0.4671 0.1364 -0.1082 18329TIP3 H111561 2.611 6.341 12.438 -0.9943 0.0300 -0.4380 18329TIP3 H211562 2.592 6.475 12.370 1.9571 0.7229 -0.0257 18330TIP3 OH211563 11.371 8.362 0.852 -0.6682 -0.2980 -0.0728 18330TIP3 H111564 11.431 8.403 0.914 -0.3913 -1.0377 0.1625 18330TIP3 H211565 11.363 8.425 0.781 -0.6589 0.3842 0.5141 18331TIP3 OH211566 5.542 11.246 11.148 0.3027 -0.6929 0.2477 18331TIP3 H111567 5.596 11.180 11.191 -0.5345 -0.9395 0.9430 18331TIP3 H211568 5.479 11.273 11.214 -0.1461 -0.0809 -0.4079 18332TIP3 OH211569 0.010 10.771 3.829 -0.5649 0.1440 0.2766 18332TIP3 H111570 -0.042 10.833 3.880 -1.1539 -0.1219 0.0132 18332TIP3 H211571 0.075 10.825 3.784 -1.5827 0.6951 -0.5960 18333TIP3 OH211572 4.005 0.402 8.759 -0.0905 -0.0062 0.6174 18333TIP3 H111573 4.054 0.484 8.758 -0.7618 0.4274 -0.9455 18333TIP3 H211574 4.068 0.336 8.787 1.0144 0.7481 -0.0050 18334TIP3 OH211575 9.327 3.772 12.134 0.3967 -0.3337 -0.1347 18334TIP3 H111576 9.246 3.791 12.180 -1.4154 -3.2697 -1.8206 18334TIP3 H211577 9.311 3.800 12.044 1.3858 -0.5990 -0.4111 18335TIP3 OH211578 6.398 0.257 0.515 -0.2626 -0.1167 -0.6394 18335TIP3 H111579 6.417 0.286 0.426 0.0346 -1.2449 -0.9497 18335TIP3 H211580 6.348 0.330 0.553 -1.3173 -0.0588 -2.0616 18336TIP3 OH211581 9.918 10.853 3.126 -0.3867 -0.2909 -0.0020 18336TIP3 H111582 9.959 10.939 3.130 -0.1122 -0.3737 -0.8130 18336TIP3 H211583 9.976 10.796 3.176 -2.3792 0.6210 3.7326 18337TIP3 OH211584 7.629 3.427 0.243 0.0892 0.0885 0.2171 18337TIP3 H111585 7.717 3.414 0.277 0.2194 0.6178 0.0995 18337TIP3 H211586 7.582 3.469 0.315 0.1938 0.6480 -0.0342 18338TIP3 OH211587 9.871 3.220 11.216 -0.5084 0.0533 -0.7927 18338TIP3 H111588 9.835 3.196 11.131 1.4439 0.4633 -1.7969 18338TIP3 H211589 9.915 3.141 11.246 0.1303 0.3544 -0.9144 18339TIP3 OH211590 11.591 6.696 3.635 0.0377 -0.3649 -0.5077 18339TIP3 H111591 11.508 6.700 3.587 -0.8112 -0.5625 0.8903 18339TIP3 H211592 11.658 6.697 3.567 -1.1360 -2.3636 -1.8067 18340TIP3 OH211593 7.496 7.974 10.093 -0.2854 -0.6452 0.4479 18340TIP3 H111594 7.456 8.008 10.014 0.4275 1.3835 0.8777 18340TIP3 H211595 7.580 7.939 10.065 -0.9209 -1.8621 0.0276 18341TIP3 OH211596 1.096 2.873 10.703 0.0909 0.7561 0.2639 18341TIP3 H111597 1.001 2.867 10.695 -0.0637 0.9370 1.6727 18341TIP3 H211598 1.111 2.905 10.792 1.4754 0.6832 0.0870 18342TIP3 OH211599 6.399 0.719 3.906 -0.0528 0.0542 -0.1349 18342TIP3 H111600 6.356 0.706 3.821 -0.3157 -2.5525 0.3426 18342TIP3 H211601 6.468 0.653 3.909 1.2557 1.3983 0.9022 18343TIP3 OH211602 3.497 10.609 13.172 -0.6045 0.3584 0.1997 18343TIP3 H111603 3.487 10.540 13.107 -1.3650 -0.4306 1.1177 18343TIP3 H211604 3.592 10.617 13.185 -0.2524 2.1183 -2.6024 18344TIP3 OH211605 9.772 4.763 2.958 -0.5653 0.1635 0.0091 18344TIP3 H111606 9.808 4.803 2.878 -1.0334 -0.6412 -0.6132 18344TIP3 H211607 9.808 4.675 2.960 -1.3218 -0.1504 0.1721 18345TIP3 OH211608 1.502 10.489 12.592 0.3726 0.3099 -0.3398 18345TIP3 H111609 1.447 10.517 12.665 -0.0287 2.5011 -1.3804 18345TIP3 H211610 1.459 10.410 12.559 -1.1015 0.9042 0.0364 18346TIP3 OH211611 8.019 9.321 1.366 -0.1911 -0.2468 -0.0559 18346TIP3 H111612 8.068 9.278 1.437 1.1006 -0.0584 -0.8139 18346TIP3 H211613 7.928 9.315 1.394 0.1414 -1.6313 0.8552 18347TIP3 OH211614 8.171 1.619 12.065 -0.2197 -0.2354 0.0097 18347TIP3 H111615 8.166 1.660 11.979 0.6243 1.0374 0.5289 18347TIP3 H211616 8.089 1.643 12.109 -1.4100 -2.2551 -0.9593 18348TIP3 OH211617 4.049 4.096 4.599 0.2512 0.3083 -0.0410 18348TIP3 H111618 4.051 4.192 4.594 -1.2481 0.3239 -1.0661 18348TIP3 H211619 3.972 4.071 4.547 0.1082 -1.4117 0.9313 18349TIP3 OH211620 10.335 2.736 1.458 0.0742 0.1039 -0.2967 18349TIP3 H111621 10.257 2.717 1.512 1.1697 0.2328 1.4236 18349TIP3 H211622 10.306 2.804 1.397 -0.9283 0.8563 0.9603 18350TIP3 OH211623 10.817 0.546 11.647 0.0958 0.0455 0.1988 18350TIP3 H111624 10.897 0.503 11.676 0.4870 -0.1402 -1.0858 18350TIP3 H211625 10.846 0.630 11.612 -0.5999 1.1697 2.1579 18351TIP3 OH211626 4.788 3.611 3.491 -0.1167 0.4649 0.2997 18351TIP3 H111627 4.830 3.613 3.405 0.1963 0.0255 0.4342 18351TIP3 H211628 4.702 3.650 3.478 -0.8578 -1.3749 -0.6646 18352TIP3 OH211629 11.553 11.252 4.149 -0.5336 0.6544 -0.0548 18352TIP3 H111630 11.472 11.204 4.160 -0.9705 1.4803 0.3929 18352TIP3 H211631 11.549 11.287 4.059 -0.4254 0.2490 -0.2178 18353TIP3 OH211632 9.382 0.301 2.829 0.4913 0.6920 0.7619 18353TIP3 H111633 9.293 0.328 2.808 -0.0439 -0.3673 1.5386 18353TIP3 H211634 9.394 0.326 2.921 0.6608 0.0419 0.9265 18354TIP3 OH211635 2.160 11.190 12.600 -0.2831 0.0690 0.0959 18354TIP3 H111636 2.103 11.123 12.563 0.8818 0.0744 -1.9198 18354TIP3 H211637 2.208 11.145 12.670 -0.6270 -0.7616 -0.1901 18355TIP3 OH211638 5.634 8.203 13.416 -0.1471 -0.0750 -0.2098 18355TIP3 H111639 5.645 8.276 13.356 1.4706 1.1810 1.4827 18355TIP3 H211640 5.704 8.141 13.394 1.8304 1.3675 1.5914 18356TIP3 OH211641 5.670 3.245 2.252 -0.4024 0.3122 -0.0903 18356TIP3 H111642 5.649 3.188 2.326 1.6039 0.8736 0.9791 18356TIP3 H211643 5.616 3.323 2.265 -1.3750 -0.3221 -0.2378 18357TIP3 OH211644 0.903 9.555 3.673 -0.3952 -0.2898 0.1371 18357TIP3 H111645 0.954 9.490 3.722 -0.1123 -0.2589 -0.1127 18357TIP3 H211646 0.847 9.596 3.738 -1.8793 -2.0109 0.0305 18358TIP3 OH211647 7.267 10.900 1.129 0.7734 0.5150 -0.1403 18358TIP3 H111648 7.180 10.867 1.106 0.1278 1.6874 0.5008 18358TIP3 H211649 7.276 10.882 1.222 1.3953 0.0584 -0.2782 18359TIP3 OH211650 8.538 0.988 1.477 0.1943 -0.0594 0.2041 18359TIP3 H111651 8.613 0.930 1.468 0.4821 0.3212 0.0765 18359TIP3 H211652 8.542 1.044 1.399 -1.0564 -0.9785 -0.5534 18360TIP3 OH211653 5.881 7.387 2.297 0.4514 0.0676 0.2024 18360TIP3 H111654 5.864 7.294 2.316 -0.6692 0.3285 0.5517 18360TIP3 H211655 5.928 7.419 2.374 -0.9944 0.2806 1.0194 18361TIP3 OH211656 10.437 6.091 0.184 -0.4895 -0.0778 0.6756 18361TIP3 H111657 10.385 6.045 0.118 0.0371 -0.4315 0.5050 18361TIP3 H211658 10.468 6.022 0.242 2.5482 -0.3679 -1.0714 18362TIP3 OH211659 7.696 3.568 11.218 -0.4405 -0.0796 0.2953 18362TIP3 H111660 7.690 3.563 11.314 -2.7613 0.7464 0.2561 18362TIP3 H211661 7.705 3.478 11.190 -1.8108 -0.5416 1.2296 18363TIP3 OH211662 1.614 6.295 1.256 0.7981 -0.2662 -0.2753 18363TIP3 H111663 1.615 6.277 1.162 -0.3276 2.1523 -0.8255 18363TIP3 H211664 1.521 6.293 1.280 1.0176 -0.1160 0.6317 18364TIP3 OH211665 7.292 5.034 13.032 0.1052 -0.2480 0.1237 18364TIP3 H111666 7.298 4.940 13.012 -2.2510 -0.2284 -0.9747 18364TIP3 H211667 7.242 5.039 13.113 -1.6517 0.0579 -0.9224 18365TIP3 OH211668 3.050 6.681 1.781 0.1953 0.6854 0.2293 18365TIP3 H111669 3.080 6.750 1.839 -0.3833 -0.5104 2.0594 18365TIP3 H211670 2.974 6.718 1.736 -1.0401 0.8207 2.2998 18366TIP3 OH211671 10.490 4.896 9.835 0.0591 -0.3681 -0.0152 18366TIP3 H111672 10.470 4.817 9.885 0.5118 -1.2238 -1.1365 18366TIP3 H211673 10.496 4.966 9.900 0.4284 -1.4046 1.0789 18367TIP3 OH211674 0.056 4.048 0.606 0.0917 0.1410 0.3159 18367TIP3 H111675 0.079 4.034 0.698 2.3435 -1.2074 -0.3824 18367TIP3 H211676 0.046 3.960 0.570 -1.8415 0.6695 -0.5213 18368TIP3 OH211677 3.616 7.922 12.717 0.9826 -0.3043 -0.0417 18368TIP3 H111678 3.551 7.991 12.705 -0.7864 -1.9965 -0.5149 18368TIP3 H211679 3.670 7.926 12.638 0.2227 -0.1337 -0.5657 18369TIP3 OH211680 11.471 8.803 0.685 0.2254 -0.4164 0.5967 18369TIP3 H111681 11.431 8.810 0.598 2.5364 -0.5689 -0.5535 18369TIP3 H211682 11.487 8.894 0.711 -1.8138 -0.2875 1.5991 18370TIP3 OH211683 0.061 10.385 3.152 0.2254 0.5480 0.3145 18370TIP3 H111684 -0.033 10.404 3.141 0.7535 2.5827 -1.0894 18370TIP3 H211685 0.072 10.378 3.247 -0.9911 2.4485 0.6625 18371TIP3 OH211686 3.196 4.841 12.399 0.3411 0.3836 0.4233 18371TIP3 H111687 3.251 4.781 12.348 0.1011 0.5391 -0.0178 18371TIP3 H211688 3.159 4.901 12.334 -0.1734 0.4211 0.7479 18372TIP3 OH211689 9.934 0.468 10.722 0.3948 -0.0568 0.3310 18372TIP3 H111690 9.864 0.459 10.787 0.0027 -1.8394 -0.2970 18372TIP3 H211691 10.014 0.444 10.769 0.1502 -1.0570 0.2548 18373TIP3 OH211692 0.339 5.222 3.534 0.0226 0.3179 -0.3022 18373TIP3 H111693 0.267 5.185 3.483 -0.7728 -0.6321 1.4175 18373TIP3 H211694 0.418 5.196 3.487 -0.7111 1.0016 -1.9853 18374TIP3 OH211695 5.282 2.213 12.402 -0.0221 0.0739 0.1369 18374TIP3 H111696 5.195 2.179 12.422 -0.4345 1.5602 1.0948 18374TIP3 H211697 5.329 2.211 12.486 -0.3453 2.5023 0.4543 18375TIP3 OH211698 0.701 11.234 10.158 0.1917 0.2109 0.4308 18375TIP3 H111699 0.741 11.159 10.113 -1.8204 -1.5474 1.3761 18375TIP3 H211700 0.617 11.201 10.189 -0.7010 2.8451 1.0933 18376TIP3 OH211701 7.340 10.341 9.483 -0.0089 0.3524 0.6406 18376TIP3 H111702 7.304 10.423 9.450 -0.2765 0.4532 1.1616 18376TIP3 H211703 7.269 10.277 9.473 0.3155 0.1030 -0.0789 18377TIP3 OH211704 7.696 10.447 13.439 -0.4259 -0.6364 -0.5442 18377TIP3 H111705 7.757 10.513 13.471 -0.8706 0.1450 -1.2874 18377TIP3 H211706 7.745 10.365 13.444 0.2793 -0.1919 -0.0220 18378TIP3 OH211707 3.327 3.645 0.821 0.7503 0.3573 -0.2774 18378TIP3 H111708 3.347 3.565 0.870 0.2366 -0.5612 -1.5293 18378TIP3 H211709 3.232 3.643 0.808 0.7740 1.0091 -0.6046 18379TIP3 OH211710 3.643 10.164 8.752 0.3149 0.4037 0.5083 18379TIP3 H111711 3.688 10.248 8.750 -0.2793 0.9301 3.7117 18379TIP3 H211712 3.550 10.186 8.743 0.0689 0.2840 2.2870 18380TIP3 OH211713 3.341 8.687 0.219 0.2847 0.4106 -0.1953 18380TIP3 H111714 3.294 8.730 0.147 0.0039 0.3106 -0.0736 18380TIP3 H211715 3.421 8.738 0.230 0.1432 0.6585 -0.3207 18381TIP3 OH211716 7.935 1.157 11.295 -0.2281 -0.0770 -1.0258 18381TIP3 H111717 7.840 1.165 11.310 -0.4346 0.5499 -2.4341 18381TIP3 H211718 7.969 1.120 11.376 -1.4812 1.0371 0.0640 18382TIP3 OH211719 9.238 7.196 0.198 -0.3721 0.4588 0.0708 18382TIP3 H111720 9.204 7.274 0.241 -0.5701 0.7386 -0.5808 18382TIP3 H211721 9.201 7.199 0.110 4.0920 2.7695 -2.0459 18383TIP3 OH211722 7.159 6.731 11.479 -0.4181 0.3824 -0.6186 18383TIP3 H111723 7.180 6.821 11.453 -1.2923 1.1623 1.1848 18383TIP3 H211724 7.237 6.699 11.522 -0.5971 0.8247 0.0463 18384TIP3 OH211725 7.813 11.226 1.618 -0.2807 -0.2861 0.5595 18384TIP3 H111726 7.889 11.282 1.602 -1.1199 0.0690 -3.3049 18384TIP3 H211727 7.844 11.138 1.601 -0.4111 -0.2519 0.1036 18385TIP3 OH211728 8.550 2.460 9.861 -0.2084 0.3053 0.1438 18385TIP3 H111729 8.547 2.548 9.823 0.1138 0.7094 1.0263 18385TIP3 H211730 8.501 2.467 9.943 -0.0628 -0.3100 0.2920 18386TIP3 OH211731 11.219 11.616 2.703 0.4396 -0.0568 -0.2252 18386TIP3 H111732 11.260 11.541 2.659 -1.5779 -1.6519 0.4729 18386TIP3 H211733 11.128 11.614 2.675 0.1847 1.8086 0.3121 18387TIP3 OH211734 0.367 1.845 2.854 -0.0130 -0.2430 -0.1012 18387TIP3 H111735 0.452 1.828 2.815 0.2318 -0.0254 0.3268 18387TIP3 H211736 0.306 1.845 2.780 0.3119 -0.6824 -0.3745 18388TIP3 OH211737 5.626 0.272 0.499 0.3687 0.1091 -0.0332 18388TIP3 H111738 5.602 0.261 0.407 -1.2437 -0.1224 0.3721 18388TIP3 H211739 5.709 0.318 0.497 -0.5658 1.8841 -1.5971 18389TIP3 OH211740 5.827 9.715 9.576 0.1433 -0.2536 0.2891 18389TIP3 H111741 5.737 9.683 9.585 0.1819 0.0705 2.3595 18389TIP3 H211742 5.821 9.781 9.506 -1.2103 -0.2860 0.3386 18390TIP3 OH211743 6.911 10.130 12.204 -0.2249 0.2103 -0.1374 18390TIP3 H111744 6.992 10.179 12.193 0.1031 -0.0532 0.9923 18390TIP3 H211745 6.844 10.185 12.163 0.2535 1.2390 0.4148 18391TIP3 OH211746 11.268 2.141 3.094 -0.5648 0.4583 -0.0130 18391TIP3 H111747 11.341 2.179 3.046 -0.0819 0.0253 0.3672 18391TIP3 H211748 11.309 2.080 3.155 -1.3854 -1.5266 -1.3658 18392TIP3 OH211749 9.367 1.288 4.845 0.4637 0.0994 0.2614 18392TIP3 H111750 9.396 1.369 4.802 -0.2270 1.5707 2.3846 18392TIP3 H211751 9.347 1.315 4.934 -2.4963 -1.8411 0.3161 18393TIP3 OH211752 7.783 7.108 0.752 0.4159 -0.0445 -1.1048 18393TIP3 H111753 7.810 7.089 0.662 1.7367 0.7261 -0.8875 18393TIP3 H211754 7.784 7.023 0.796 1.1678 -0.2232 -1.4570 18394TIP3 OH211755 8.924 9.053 0.271 0.2815 -0.4613 0.8315 18394TIP3 H111756 8.912 9.118 0.341 -2.0736 -1.3792 1.3784 18394TIP3 H211757 9.002 9.004 0.297 1.2071 1.1515 1.1982 18395TIP3 OH211758 11.595 1.582 13.048 -0.5119 -0.0522 0.3897 18395TIP3 H111759 11.585 1.497 13.004 -2.0602 0.7605 -0.9071 18395TIP3 H211760 11.622 1.642 12.979 0.6649 0.5344 1.3216 18396TIP3 OH211761 8.820 9.127 9.111 0.0505 0.4531 0.1461 18396TIP3 H111762 8.766 9.190 9.158 -1.7481 -2.0100 1.6159 18396TIP3 H211763 8.849 9.066 9.179 1.5017 -0.4744 -1.2393 18397TIP3 OH211764 4.859 11.157 2.465 0.2339 0.3079 -0.7363 18397TIP3 H111765 4.933 11.097 2.452 -0.4498 -0.1854 -2.8757 18397TIP3 H211766 4.900 11.241 2.487 1.4600 -0.0042 -1.6833 18398TIP3 OH211767 6.429 1.190 13.175 -1.0874 -0.6603 0.1320 18398TIP3 H111768 6.448 1.229 13.089 -0.8376 0.9619 0.8718 18398TIP3 H211769 6.461 1.101 13.169 -1.9751 -0.9002 -1.7827 18399TIP3 OH211770 6.562 6.932 9.489 -0.6014 -0.0034 0.1455 18399TIP3 H111771 6.647 6.925 9.533 -0.8189 0.5677 0.6732 18399TIP3 H211772 6.567 7.015 9.442 -0.5706 -0.3580 -0.4865 18400TIP3 OH211773 0.701 6.926 3.857 0.2557 0.3765 0.5852 18400TIP3 H111774 0.614 6.889 3.875 0.7463 -1.3560 -0.3971 18400TIP3 H211775 0.688 7.021 3.866 -1.7588 0.1819 0.3448 18401TIP3 OH211776 9.808 7.345 13.529 -0.4216 0.1525 0.4535 18401TIP3 H111777 9.887 7.336 13.583 -0.3748 -1.3448 0.1809 18401TIP3 H211778 9.833 7.309 13.444 -0.5389 2.3569 -0.5635 18402TIP3 OH211779 2.396 1.884 11.671 -0.0352 -0.7546 0.3287 18402TIP3 H111780 2.431 1.875 11.583 -2.5813 -1.5728 -0.7107 18402TIP3 H211781 2.460 1.938 11.718 0.6391 1.0691 -2.4571 18403TIP3 OH211782 7.626 11.134 0.754 0.1894 0.2103 -0.0817 18403TIP3 H111783 7.584 11.184 0.824 -0.2762 -1.1735 0.6585 18403TIP3 H211784 7.624 11.043 0.784 3.9281 0.0299 0.1432 18404TIP3 OH211785 5.426 10.374 0.287 -0.1469 -0.0121 -0.1054 18404TIP3 H111786 5.485 10.446 0.310 -0.4537 0.4259 -0.6789 18404TIP3 H211787 5.474 10.324 0.220 -1.1970 1.4827 -2.0578 18405TIP3 OH211788 5.685 1.579 10.734 -0.2081 0.3602 -0.3237 18405TIP3 H111789 5.748 1.567 10.805 -1.0784 0.2458 0.4445 18405TIP3 H211790 5.611 1.623 10.775 0.1976 2.4342 -1.6580 18406TIP3 OH211791 0.670 1.227 2.648 -0.1214 0.1252 -0.4368 18406TIP3 H111792 0.740 1.291 2.648 1.4487 -1.5087 -0.5096 18406TIP3 H211793 0.622 1.242 2.567 0.4870 0.9133 -0.6519 18407TIP3 OH211794 11.031 0.162 9.385 0.2575 0.0675 -0.3474 18407TIP3 H111795 11.064 0.233 9.330 2.8467 -0.1549 0.7837 18407TIP3 H211796 11.097 0.093 9.376 -0.4316 -0.8351 1.2686 18408TIP3 OH211797 7.028 1.718 1.052 -0.2446 -0.0713 0.3910 18408TIP3 H111798 6.972 1.713 1.129 -1.7095 2.2893 -0.4035 18408TIP3 H211799 7.094 1.785 1.074 1.1968 -1.5027 0.6285 18409TIP3 OH211800 10.283 1.450 13.198 0.1832 0.1059 0.1198 18409TIP3 H111801 10.324 1.469 13.282 -0.5949 -0.2897 0.6034 18409TIP3 H211802 10.192 1.430 13.220 0.1356 -0.7031 -0.7319 18410TIP3 OH211803 0.658 2.830 11.741 0.3254 -0.4840 -0.4947 18410TIP3 H111804 0.603 2.899 11.703 -0.7341 -0.4609 0.9963 18410TIP3 H211805 0.745 2.869 11.746 -0.2542 0.7697 0.3222 18411TIP3 OH211806 3.429 7.663 4.365 0.2497 0.0958 0.0426 18411TIP3 H111807 3.472 7.680 4.448 0.5916 1.5670 -0.4121 18411TIP3 H211808 3.474 7.586 4.330 0.1417 -0.5021 1.1647 18412TIP3 OH211809 10.045 4.923 10.967 -0.3711 -0.3350 -0.0197 18412TIP3 H111810 9.992 4.851 11.002 -1.0142 -0.1107 -0.5090 18412TIP3 H211811 10.030 4.995 11.028 0.4537 -0.6676 0.5993 18413TIP3 OH211812 11.414 1.834 4.357 -0.0912 0.6943 -0.0271 18413TIP3 H111813 11.493 1.851 4.305 -0.5504 -0.9379 -1.3416 18413TIP3 H211814 11.441 1.849 4.448 2.0087 -0.7193 -0.3504 18414TIP3 OH211815 9.979 2.774 12.300 -0.3583 0.1147 0.2619 18414TIP3 H111816 9.952 2.843 12.360 0.8442 -0.2809 1.3068 18414TIP3 H211817 9.928 2.697 12.327 -0.5426 0.1850 0.1188 18415TIP3 OH211818 9.715 9.373 10.324 0.4166 -0.3149 -0.7471 18415TIP3 H111819 9.786 9.320 10.288 1.0454 -0.0371 0.0459 18415TIP3 H211820 9.759 9.436 10.381 -0.5087 -0.3911 0.0675 18416TIP3 OH211821 6.041 3.511 1.755 -0.7995 -0.0288 -0.5729 18416TIP3 H111822 6.037 3.473 1.667 -0.5709 -1.0261 -0.1651 18416TIP3 H211823 5.949 3.529 1.777 -1.1402 -2.1594 -0.0303 18417TIP3 OH211824 2.219 7.332 1.724 -0.0314 -0.0304 -0.1316 18417TIP3 H111825 2.203 7.239 1.742 1.0237 0.1217 1.8068 18417TIP3 H211826 2.134 7.366 1.697 -0.3445 -1.6384 -1.3068 18418TIP3 OH211827 11.523 3.240 11.025 -0.1287 -0.0144 -0.3420 18418TIP3 H111828 11.443 3.202 11.061 -0.0618 0.5539 0.4334 18418TIP3 H211829 11.526 3.329 11.060 -0.2164 0.6896 -2.0179 18419TIP3 OH211830 5.783 11.541 3.808 0.2263 0.4516 0.2152 18419TIP3 H111831 5.725 11.490 3.751 0.2895 1.2049 -0.5353 18419TIP3 H211832 5.859 11.485 3.822 -0.5109 -0.4062 0.9231 18420TIP3 OH211833 7.690 10.969 12.926 0.0757 -0.5118 0.5500 18420TIP3 H111834 7.666 11.028 12.998 0.6415 -0.1021 0.4137 18420TIP3 H211835 7.625 10.899 12.929 -1.4859 0.8608 -0.1856 18421TIP3 OH211836 2.843 8.460 12.660 -0.3855 -0.0385 -0.1583 18421TIP3 H111837 2.877 8.478 12.748 1.2329 -0.9144 -0.5765 18421TIP3 H211838 2.786 8.385 12.672 -2.0201 1.2377 0.4940 18422TIP3 OH211839 11.120 11.204 11.444 -0.1143 -0.4730 -0.1495 18422TIP3 H111840 11.215 11.196 11.457 -0.0715 0.1149 -0.0682 18422TIP3 H211841 11.082 11.172 11.526 0.0565 0.3513 0.2584 18423TIP3 OH211842 9.659 7.788 9.712 0.3755 0.8143 -0.1251 18423TIP3 H111843 9.711 7.708 9.703 -1.0765 -0.0157 -2.2085 18423TIP3 H211844 9.629 7.788 9.803 -0.6606 -1.8004 -0.3611 18424TIP3 OH211845 7.888 4.102 11.275 0.5818 0.1435 -0.0482 18424TIP3 H111846 7.888 4.192 11.244 -1.0347 0.3650 0.5039 18424TIP3 H211847 7.827 4.057 11.216 0.9668 -0.4799 0.0197 18425TIP3 OH211848 9.667 7.360 4.567 -0.1226 -0.2765 -0.2879 18425TIP3 H111849 9.718 7.436 4.595 1.3060 0.3631 -4.0319 18425TIP3 H211850 9.577 7.390 4.567 -0.1087 -0.0216 2.2744 18426TIP3 OH211851 8.986 4.745 1.573 0.0724 0.3688 -0.8492 18426TIP3 H111852 8.907 4.707 1.535 -0.4075 1.1669 -0.6697 18426TIP3 H211853 9.047 4.671 1.579 -0.8500 -0.3901 -0.4421 18427TIP3 OH211854 1.745 10.276 1.922 -0.0161 0.0791 -0.6108 18427TIP3 H111855 1.745 10.371 1.915 -1.3500 0.1142 -0.4611 18427TIP3 H211856 1.656 10.250 1.897 -0.0150 -1.0344 0.4217 18428TIP3 OH211857 7.173 9.201 12.140 0.5257 -0.2546 0.2798 18428TIP3 H111858 7.164 9.159 12.226 -0.0698 -0.6393 0.0365 18428TIP3 H211859 7.085 9.235 12.122 1.0418 1.3137 0.5735 18429TIP3 OH211860 9.939 8.639 3.053 0.0327 -0.3293 0.8746 18429TIP3 H111861 9.990 8.558 3.054 2.5855 1.1750 2.1919 18429TIP3 H211862 9.894 8.640 3.138 -1.6423 -1.2776 0.0339 18430TIP3 OH211863 1.266 1.736 9.723 0.4361 -0.0693 0.6506 18430TIP3 H111864 1.359 1.751 9.702 0.1636 0.0657 -0.5521 18430TIP3 H211865 1.240 1.667 9.662 -0.5607 0.7365 0.1472 18431TIP3 OH211866 1.471 9.928 3.082 -0.0397 0.0562 0.1344 18431TIP3 H111867 1.417 9.905 3.006 -1.4832 0.6061 0.9556 18431TIP3 H211868 1.541 9.862 3.082 -0.0931 -0.0423 -1.5692 18432TIP3 OH211869 1.386 1.778 5.024 0.0252 -0.3868 -0.0473 18432TIP3 H111870 1.434 1.737 5.096 -1.3084 -0.3875 0.8701 18432TIP3 H211871 1.453 1.828 4.977 1.2844 -1.9300 0.0323 18433TIP3 OH211872 6.041 1.961 2.203 0.0950 -0.3022 -0.1716 18433TIP3 H111873 6.022 2.053 2.186 0.6149 -0.1776 -0.1067 18433TIP3 H211874 6.119 1.962 2.259 0.0889 -0.7783 -0.1479 18434TIP3 OH211875 10.085 4.840 4.296 -0.3573 0.4256 -0.3660 18434TIP3 H111876 10.064 4.902 4.366 0.8777 -0.7277 1.1044 18434TIP3 H211877 10.049 4.756 4.327 0.7574 -0.2334 -0.8119 18435TIP3 OH211878 0.983 2.357 0.738 0.1917 0.2602 0.8527 18435TIP3 H111879 0.986 2.311 0.822 -0.8818 -2.4915 -0.4995 18435TIP3 H211880 0.910 2.317 0.691 1.0550 1.3615 -1.6114 18436TIP3 OH211881 10.359 7.860 10.893 0.2022 -0.1067 0.1737 18436TIP3 H111882 10.302 7.906 10.831 -0.5070 0.9698 1.5458 18436TIP3 H211883 10.365 7.771 10.860 -2.1878 -0.2216 -0.1182 18437TIP3 OH211884 3.319 6.817 9.793 -0.0865 -0.1894 0.6580 18437TIP3 H111885 3.264 6.754 9.840 1.3323 0.3884 3.2851 18437TIP3 H211886 3.264 6.895 9.785 -0.5862 -0.5260 0.7235 18438TIP3 OH211887 1.687 6.306 9.350 -0.1663 -0.1658 -0.6205 18438TIP3 H111888 1.609 6.258 9.379 0.6418 -1.1889 -0.0709 18438TIP3 H211889 1.723 6.253 9.279 0.3387 -0.0096 -0.4881 18439TIP3 OH211890 0.457 0.857 11.052 -0.1920 0.1350 -0.2784 18439TIP3 H111891 0.385 0.908 11.088 0.0720 -1.1293 2.3152 18439TIP3 H211892 0.513 0.839 11.127 0.3356 -2.9238 -1.2626 18440TIP3 OH211893 0.913 1.780 12.924 -0.3703 -0.1989 0.7483 18440TIP3 H111894 0.854 1.772 12.848 1.5834 -0.4829 -0.8272 18440TIP3 H211895 0.993 1.818 12.888 -0.0097 1.4258 3.0654 18441TIP3 OH211896 3.835 10.314 0.500 0.5082 -0.4121 -0.6609 18441TIP3 H111897 3.803 10.387 0.447 0.8345 -0.1058 -0.4425 18441TIP3 H211898 3.823 10.344 0.590 2.7088 0.3168 -0.5475 18442TIP3 OH211899 3.797 7.199 13.094 0.3667 -0.5837 0.5285 18442TIP3 H111900 3.754 7.273 13.136 0.3997 -0.2396 -0.0446 18442TIP3 H211901 3.823 7.231 13.008 -0.2836 -1.4798 -0.0157 18443TIP3 OH211902 1.753 4.960 0.165 -0.0416 -0.1799 0.1600 18443TIP3 H111903 1.817 5.009 0.114 0.5617 -0.9181 0.1964 18443TIP3 H211904 1.785 4.967 0.255 -1.2211 1.3108 0.5057 18444TIP3 OH211905 5.783 4.837 13.134 0.1028 0.0780 0.4234 18444TIP3 H111906 5.771 4.932 13.132 0.8143 0.1707 0.3417 18444TIP3 H211907 5.733 4.805 13.058 -1.2006 0.2441 1.1722 18445TIP3 OH211908 10.318 3.551 1.093 -0.0938 -0.1416 0.0256 18445TIP3 H111909 10.374 3.580 1.165 -0.0182 -0.6660 0.1829 18445TIP3 H211910 10.364 3.476 1.055 -0.7330 -0.6402 0.2200 18446TIP3 OH211911 9.568 10.416 9.953 -0.3157 0.7075 -0.3682 18446TIP3 H111912 9.653 10.442 9.918 -0.9139 1.2571 -1.4853 18446TIP3 H211913 9.566 10.321 9.945 0.4440 0.6343 0.2757 18447TIP3 OH211914 10.494 7.107 0.620 -0.2107 0.3456 0.4284 18447TIP3 H111915 10.447 7.027 0.597 -1.3616 1.0452 0.2654 18447TIP3 H211916 10.551 7.125 0.545 -0.6036 0.1604 0.0883 18448TIP3 OH211917 10.004 2.814 3.840 0.5763 0.6953 -0.0962 18448TIP3 H111918 9.992 2.883 3.774 -1.0587 2.9735 2.3778 18448TIP3 H211919 10.076 2.846 3.894 2.1088 -1.2997 -0.8401 18449TIP3 OH211920 10.965 8.667 12.157 0.2505 0.1257 0.3104 18449TIP3 H111921 10.980 8.623 12.240 2.0445 1.1726 0.5935 18449TIP3 H211922 10.969 8.597 12.092 -2.2244 -0.8748 1.1121 18450TIP3 OH211923 2.684 11.223 1.298 0.5054 0.4761 -0.0511 18450TIP3 H111924 2.654 11.313 1.312 -0.2641 0.6876 -2.6266 18450TIP3 H211925 2.608 11.168 1.320 0.0846 0.6492 -1.0316 18451TIP3 OH211926 7.309 11.464 13.146 -0.0806 0.1981 -0.2674 18451TIP3 H111927 7.293 11.550 13.106 -0.3970 0.6908 0.8899 18451TIP3 H211928 7.265 11.468 13.230 1.1480 -0.5769 0.4375 18452TIP3 OH211929 1.706 4.528 3.546 -0.0210 -0.0565 -0.3392 18452TIP3 H111930 1.741 4.604 3.591 -0.4355 -0.5444 0.8780 18452TIP3 H211931 1.771 4.459 3.561 0.2385 -0.0101 -1.2238 18453TIP3 OH211932 10.808 3.325 11.750 0.3465 -0.6253 -0.8292 18453TIP3 H111933 10.873 3.273 11.702 -0.7915 -2.1242 -0.8180 18453TIP3 H211934 10.850 3.342 11.834 0.7701 -1.5187 -0.8412 18454TIP3 OH211935 2.516 7.397 12.936 -0.3078 1.0786 0.0030 18454TIP3 H111936 2.532 7.310 12.972 0.1512 1.1204 -0.0956 18454TIP3 H211937 2.421 7.403 12.929 -0.3228 0.4073 -0.4312 18455TIP3 OH211938 3.170 0.648 2.461 -0.7531 -0.4950 0.2510 18455TIP3 H111939 3.158 0.741 2.480 0.4399 -0.0477 -0.9943 18455TIP3 H211940 3.242 0.621 2.519 -0.5764 -0.4313 0.0647 18456TIP3 OH211941 9.118 1.291 4.130 0.3532 0.4396 0.2603 18456TIP3 H111942 9.124 1.240 4.211 0.7487 1.1376 0.6879 18456TIP3 H211943 9.138 1.381 4.157 -0.0364 0.7721 -0.5234 18457TIP3 OH211944 9.075 4.654 13.420 0.0913 0.5583 -0.0969 18457TIP3 H111945 9.148 4.703 13.383 0.0229 0.5302 -0.2702 18457TIP3 H211946 8.997 4.693 13.381 -0.0728 1.4564 1.0830 18458TIP3 OH211947 11.028 9.362 1.720 -0.1195 0.4980 -0.0479 18458TIP3 H111948 11.077 9.430 1.674 -1.4154 1.9040 0.5932 18458TIP3 H211949 10.940 9.367 1.685 -0.5276 -0.0482 0.8678 18459TIP3 OH211950 3.671 3.022 3.125 -0.4069 0.1864 -1.0521 18459TIP3 H111951 3.645 3.005 3.216 1.5395 -0.2634 -0.5349 18459TIP3 H211952 3.625 3.103 3.102 0.0570 1.0322 0.7966 18460TIP3 OH211953 6.630 10.048 12.707 -0.2543 0.4056 0.8434 18460TIP3 H111954 6.722 10.048 12.683 -0.6424 1.6594 -0.8534 18460TIP3 H211955 6.619 9.971 12.762 1.3400 -1.0416 -0.7580 18461TIP3 OH211956 6.794 4.471 4.307 -0.6948 0.0288 0.0106 18461TIP3 H111957 6.702 4.443 4.304 -1.0143 1.0275 0.1138 18461TIP3 H211958 6.794 4.557 4.266 0.1153 0.2654 0.4869 18462TIP3 OH211959 6.090 4.336 3.497 0.0768 -0.3607 0.0846 18462TIP3 H111960 6.073 4.276 3.570 -1.7721 -0.4736 -0.3925 18462TIP3 H211961 6.149 4.288 3.439 -0.5790 -1.3389 0.2069 18463TIP3 OH211962 2.172 4.376 10.061 -0.5100 0.7413 -0.1303 18463TIP3 H111963 2.108 4.308 10.044 -0.7086 0.7988 0.3793 18463TIP3 H211964 2.161 4.437 9.988 -1.3478 0.9817 0.1819 18464TIP3 OH211965 6.483 4.655 0.357 -0.0461 0.0403 0.2148 18464TIP3 H111966 6.565 4.699 0.334 0.9805 -1.6270 0.5127 18464TIP3 H211967 6.510 4.570 0.390 -1.9727 -0.9465 -0.6068 18465TIP3 OH211968 4.795 7.557 9.015 0.4738 0.1345 0.4105 18465TIP3 H111969 4.838 7.475 9.038 1.8176 -0.0602 -2.4002 18465TIP3 H211970 4.704 7.532 8.997 0.3258 -0.3071 1.6768 18466TIP3 OH211971 9.922 10.361 1.331 -0.1067 -0.3705 -0.3103 18466TIP3 H111972 10.006 10.406 1.340 0.6761 -1.7433 -0.5581 18466TIP3 H211973 9.928 10.314 1.248 -0.1973 -2.3444 0.7466 18467TIP3 OH211974 3.225 5.109 4.536 0.0443 -0.2253 -0.4061 18467TIP3 H111975 3.282 5.033 4.528 1.7538 0.9798 -0.1593 18467TIP3 H211976 3.240 5.160 4.457 -1.5257 -0.3774 -0.8465 18468TIP3 OH211977 5.222 0.428 12.786 0.7057 0.3538 0.3225 18468TIP3 H111978 5.159 0.359 12.802 1.2498 -0.1468 0.3233 18468TIP3 H211979 5.250 0.456 12.873 -1.6219 2.5907 0.4856 18469TIP3 OH211980 0.604 6.797 10.401 0.0414 0.5164 -1.0105 18469TIP3 H111981 0.554 6.877 10.417 1.1557 0.9873 0.3877 18469TIP3 H211982 0.644 6.811 10.315 -0.5987 1.0170 -1.2337 18470TIP3 OH211983 11.634 8.350 2.465 -0.3050 0.8415 -0.0893 18470TIP3 H111984 11.550 8.315 2.435 -0.1848 0.1141 0.3845 18470TIP3 H211985 11.627 8.349 2.560 0.4911 0.1060 -0.0252 18471TIP3 OH211986 8.144 2.620 10.115 -0.1829 0.5090 -0.6538 18471TIP3 H111987 8.206 2.648 10.047 1.7424 0.1840 0.8845 18471TIP3 H211988 8.093 2.551 10.073 0.2010 1.0568 -2.0935 18472TIP3 OH211989 10.805 6.292 10.717 0.2784 0.2305 -0.2490 18472TIP3 H111990 10.784 6.297 10.623 -0.4402 1.4058 -0.0478 18472TIP3 H211991 10.805 6.199 10.736 2.7308 -0.2080 -1.9014 18473TIP3 OH211992 9.593 2.506 10.508 -0.2176 -0.3118 -0.4828 18473TIP3 H111993 9.673 2.456 10.492 1.3711 1.8423 0.2452 18473TIP3 H211994 9.554 2.463 10.584 -0.1818 -1.8305 -1.2737 18474TIP3 OH211995 2.906 6.696 13.077 0.2357 0.2093 0.2956 18474TIP3 H111996 2.920 6.653 13.162 -1.2648 -0.0297 0.4596 18474TIP3 H211997 2.860 6.777 13.099 -2.4056 -0.9913 -0.3909 18475TIP3 OH211998 11.150 9.844 11.721 -0.3825 0.5735 -0.2494 18475TIP3 H111999 11.096 9.911 11.764 -1.5976 -0.3907 -0.2211 18475TIP3 H212000 11.091 9.770 11.708 0.9029 -0.4786 -0.3577 18476TIP3 OH212001 11.178 2.799 2.541 0.2060 0.1954 0.3562 18476TIP3 H112002 11.179 2.867 2.608 0.6691 -0.3899 0.9550 18476TIP3 H212003 11.090 2.761 2.548 -1.0218 2.3913 -1.7296 18477TIP3 OH212004 6.999 5.981 3.421 -0.2014 -0.1439 -0.2428 18477TIP3 H112005 7.015 5.898 3.375 0.7608 0.9416 -1.9200 18477TIP3 H212006 7.034 5.966 3.509 0.5396 -1.3026 -0.7117 18478TIP3 OH212007 0.994 10.014 2.341 0.4874 0.2773 0.4365 18478TIP3 H112008 1.087 9.998 2.322 0.4718 0.7206 -0.0495 18478TIP3 H212009 0.947 9.955 2.282 0.4520 0.7289 0.0094 18479TIP3 OH212010 8.057 3.561 3.513 0.0035 0.4629 -0.2779 18479TIP3 H112011 8.103 3.585 3.433 -0.7502 0.7274 -0.6398 18479TIP3 H212012 8.060 3.640 3.567 -1.2183 0.9416 -0.8754 18480TIP3 OH212013 3.709 2.431 2.130 -0.1872 0.1771 -0.8025 18480TIP3 H112014 3.727 2.411 2.222 -0.1292 -1.9188 -1.2359 18480TIP3 H212015 3.790 2.472 2.099 -0.7401 2.4002 0.4125 18481TIP3 OH212016 11.138 3.249 10.053 0.5437 -0.9777 0.3347 18481TIP3 H112017 11.063 3.301 10.026 0.2207 -1.2171 0.7642 18481TIP3 H212018 11.151 3.186 9.982 -0.1245 -1.4203 0.5991 18482TIP3 OH212019 2.280 3.970 13.499 -0.0808 -0.7643 -0.0944 18482TIP3 H112020 2.225 3.941 13.572 1.4091 3.3567 3.0395 18482TIP3 H212021 2.368 3.940 13.522 0.4012 0.5776 -0.0974 18483TIP3 OH212022 2.817 7.958 13.043 0.1526 0.4148 0.1776 18483TIP3 H112023 2.909 7.936 13.058 -0.5570 -1.6841 2.1499 18483TIP3 H212024 2.797 8.024 13.109 -0.4498 -1.4356 1.9612 18484TIP3 OH212025 6.365 4.297 10.478 -0.0608 0.2872 0.5320 18484TIP3 H112026 6.398 4.374 10.433 -0.3905 0.2249 0.1811 18484TIP3 H212027 6.373 4.319 10.571 -1.0484 1.1299 0.4315 18485TIP3 OH212028 3.525 7.797 10.261 0.0753 -0.4577 0.1491 18485TIP3 H112029 3.430 7.786 10.256 0.0386 0.0151 -0.2610 18485TIP3 H212030 3.560 7.708 10.257 -0.3482 -0.6323 0.2610 18486TIP3 OH212031 4.676 0.812 10.986 0.2659 -0.0021 -0.4602 18486TIP3 H112032 4.728 0.744 10.942 0.2538 0.3839 -1.0722 18486TIP3 H212033 4.697 0.893 10.939 0.8198 0.5564 0.6978 18487TIP3 OH212034 0.658 6.590 12.143 0.3262 -0.7619 -0.0766 18487TIP3 H112035 0.600 6.661 12.114 0.3070 -1.2124 -1.1815 18487TIP3 H212036 0.732 6.635 12.183 0.7907 -0.0569 -1.6439 18488TIP3 OH212037 5.109 8.524 11.087 0.7296 -0.1178 -0.2568 18488TIP3 H112038 5.083 8.616 11.090 0.2066 -0.2967 1.8364 18488TIP3 H212039 5.093 8.497 10.996 0.2621 1.6553 -0.7289 18489TIP3 OH212040 10.616 11.110 9.920 0.1715 -0.3333 -0.2476 18489TIP3 H112041 10.661 11.191 9.895 -0.0817 0.6748 2.2602 18489TIP3 H212042 10.570 11.083 9.841 0.5298 1.7910 -1.2539 18490TIP3 OH212043 2.604 6.342 2.155 0.5271 -0.4595 -0.1391 18490TIP3 H112044 2.569 6.306 2.236 0.4212 -1.1990 -0.5049 18490TIP3 H212045 2.563 6.290 2.086 0.5965 0.1787 -0.6677 18491TIP3 OH212046 7.097 9.247 2.946 -0.0695 -0.3777 0.5212 18491TIP3 H112047 7.175 9.205 2.983 0.7996 1.2082 0.5854 18491TIP3 H212048 7.131 9.323 2.899 -1.4240 -0.6939 -1.0622 18492TIP3 OH212049 5.610 1.102 10.734 0.4784 0.0807 -0.4367 18492TIP3 H112050 5.548 1.098 10.661 -1.1318 2.0437 0.6949 18492TIP3 H212051 5.579 1.175 10.787 2.8159 0.0455 1.1263 18493TIP3 OH212052 10.932 9.509 2.021 -0.3857 -0.2235 0.0177 18493TIP3 H112053 10.856 9.507 1.963 0.0116 3.3799 -0.8936 18493TIP3 H212054 10.907 9.570 2.091 1.7894 1.7336 -0.7513 18494TIP3 OH212055 7.638 10.868 13.616 -0.3081 -0.3607 -0.2506 18494TIP3 H112056 7.623 10.857 13.522 -0.6062 -1.8972 -0.0528 18494TIP3 H212057 7.581 10.941 13.641 0.0612 0.3093 -1.3173 18495TIP3 OH212058 1.400 10.717 2.616 -0.6535 0.3715 0.2930 18495TIP3 H112059 1.437 10.716 2.528 -1.4355 0.1505 -0.0390 18495TIP3 H212060 1.447 10.647 2.662 1.6638 2.1861 0.8805 18496TIP3 OH212061 11.292 3.891 0.366 0.1531 -0.2465 -0.1470 18496TIP3 H112062 11.309 3.948 0.291 -0.5306 -0.4095 -0.4334 18496TIP3 H212063 11.347 3.815 0.352 0.0761 -0.2472 -0.4507 18497TIP3 OH212064 9.664 6.478 12.134 -0.2028 0.7043 -0.2716 18497TIP3 H112065 9.700 6.399 12.094 0.7286 1.3577 -0.7823 18497TIP3 H212066 9.626 6.527 12.061 -0.5496 0.8446 -0.0026 18498TIP3 OH212067 3.788 1.758 10.585 -0.2223 -0.3159 -0.3003 18498TIP3 H112068 3.757 1.808 10.509 -2.9670 -0.2469 0.7488 18498TIP3 H212069 3.883 1.774 10.587 -0.4684 1.9641 -2.0666 18499TIP3 OH212070 9.460 0.406 1.548 0.2714 -0.4327 -0.9614 18499TIP3 H112071 9.485 0.456 1.626 -0.6546 -0.9387 -0.3383 18499TIP3 H212072 9.540 0.404 1.496 1.0317 -0.4467 0.1611 18500TIP3 OH212073 1.969 7.456 9.408 0.9730 0.3527 0.1750 18500TIP3 H112074 1.938 7.370 9.438 0.1038 0.3390 -0.7050 18500TIP3 H212075 2.024 7.436 9.332 0.5908 0.5812 -0.1659 18501TIP3 OH212076 2.757 8.985 1.407 -0.0780 -0.0088 -0.4239 18501TIP3 H112077 2.694 8.913 1.402 0.5605 -0.5956 -0.2648 18501TIP3 H212078 2.828 8.959 1.347 1.0586 -0.4388 1.0560 18502TIP3 OH212079 7.931 7.654 13.575 -0.0628 0.0530 0.3223 18502TIP3 H112080 7.913 7.667 13.482 -0.7594 0.2076 0.4721 18502TIP3 H212081 8.009 7.599 13.577 0.4250 0.7094 -0.3410 18503TIP3 OH212082 2.418 0.138 1.282 0.0876 0.2089 -0.5856 18503TIP3 H112083 2.416 0.161 1.375 -0.0453 -1.2751 -0.2041 18503TIP3 H212084 2.415 0.223 1.237 0.3254 0.9619 0.7488 18504TIP3 OH212085 1.387 8.508 2.774 0.0580 0.2637 -0.2211 18504TIP3 H112086 1.337 8.468 2.703 0.0388 -1.6106 0.7737 18504TIP3 H212087 1.324 8.565 2.818 -0.4670 -0.0308 -0.5708 18505TIP3 OH212088 7.385 3.809 0.539 -0.1644 0.0329 0.0360 18505TIP3 H112089 7.359 3.801 0.448 0.4715 1.4870 -0.3047 18505TIP3 H212090 7.346 3.892 0.568 -0.8378 -0.6801 1.2667 18506TIP3 OH212091 10.473 4.175 8.391 -0.0040 0.2309 -0.2080 18506TIP3 H112092 10.481 4.100 8.450 -0.9216 0.4352 0.1857 18506TIP3 H212093 10.381 4.201 8.397 -0.4077 -0.4204 -2.5921 18507TIP3 OH212094 0.421 2.903 4.011 -0.3352 -0.3668 -0.6873 18507TIP3 H112095 0.335 2.869 4.035 0.1425 -1.4230 -0.3741 18507TIP3 H212096 0.462 2.831 3.963 0.8218 -0.3438 0.2291 18508TIP3 OH212097 7.231 0.786 13.508 0.7702 -0.2461 0.1108 18508TIP3 H112098 7.202 0.754 13.423 1.3561 0.1913 -0.2622 18508TIP3 H212099 7.227 0.709 13.566 -0.4951 -0.3406 -0.0736 18509TIP3 OH212100 10.029 6.709 1.932 0.0622 0.3797 0.0911 18509TIP3 H112101 10.095 6.656 1.978 -0.0059 1.0498 0.9728 18509TIP3 H212102 10.063 6.798 1.935 -0.3624 0.5661 -0.4171 18510TIP3 OH212103 11.153 0.965 12.434 -0.0186 0.1894 -0.3737 18510TIP3 H112104 11.247 0.974 12.415 0.1890 -1.8916 -0.6492 18510TIP3 H212105 11.136 0.871 12.424 -2.4612 0.6935 -1.8514 18511TIP3 OH212106 11.484 5.716 9.652 0.3317 0.2581 -0.6451 18511TIP3 H112107 11.552 5.694 9.716 -0.0277 1.7096 0.2897 18511TIP3 H212108 11.532 5.749 9.576 0.7135 -0.2156 -0.6154 18512TIP3 OH212109 9.160 9.843 9.355 -0.4044 0.5353 0.1161 18512TIP3 H112110 9.165 9.866 9.448 0.7612 1.5924 -0.1695 18512TIP3 H212111 9.067 9.841 9.336 -0.6556 2.2518 0.8821 18513TIP3 OH212112 10.896 1.878 1.977 0.1076 -0.3238 -0.3023 18513TIP3 H112113 10.821 1.819 1.976 -1.0464 1.0799 -1.1606 18513TIP3 H212114 10.886 1.927 2.059 0.7598 -0.9225 0.1465 18514TIP3 OH212115 7.075 1.495 11.171 0.1532 0.3252 0.3312 18514TIP3 H112116 7.168 1.498 11.193 1.2945 -0.7024 -3.6210 18514TIP3 H212117 7.056 1.402 11.161 -1.0486 0.5880 0.0348 18515TIP3 OH212118 3.312 0.849 8.592 0.0309 -0.2557 -0.1096 18515TIP3 H112119 3.378 0.907 8.630 -0.3516 1.3801 -1.7877 18515TIP3 H212120 3.231 0.899 8.597 -1.1280 -2.1532 1.7278 18516TIP3 OH212121 8.047 7.075 2.171 0.4314 0.2706 0.2354 18516TIP3 H112122 8.083 7.045 2.255 1.9415 3.0724 0.7307 18516TIP3 H212123 8.125 7.094 2.118 -0.4394 0.9978 -0.8182 18517TIP3 OH212124 0.425 3.276 2.106 0.4008 0.4146 0.4672 18517TIP3 H112125 0.488 3.268 2.035 0.8879 0.9660 0.8250 18517TIP3 H212126 0.459 3.219 2.175 -0.0589 -0.1024 0.2767 18518TIP3 OH212127 9.781 11.550 11.481 -0.1658 -0.0568 0.0882 18518TIP3 H112128 9.766 11.595 11.564 -1.6092 0.9874 -0.6712 18518TIP3 H212129 9.874 11.528 11.481 0.2549 1.5441 1.2037 18519TIP3 OH212130 0.621 1.702 1.387 0.5859 -0.6396 0.0294 18519TIP3 H112131 0.602 1.610 1.372 -0.8418 -0.7091 1.8577 18519TIP3 H212132 0.683 1.702 1.460 -0.1096 -0.1590 0.6362 18520TIP3 OH212133 11.095 3.400 0.923 -0.0029 0.1073 -0.5041 18520TIP3 H112134 11.009 3.419 0.885 0.2967 0.3632 -1.0707 18520TIP3 H212135 11.075 3.366 1.010 -0.6792 0.1653 -0.6247 18521TIP3 OH212136 4.812 2.633 3.853 0.3923 0.3274 0.2743 18521TIP3 H112137 4.758 2.684 3.792 -0.1412 1.2819 1.4818 18521TIP3 H212138 4.761 2.554 3.870 1.1230 -0.5768 -1.4409 18522TIP3 OH212139 11.537 3.856 11.200 0.2402 0.8150 0.3780 18522TIP3 H112140 11.609 3.865 11.261 2.6487 -2.3748 -1.6510 18522TIP3 H212141 11.493 3.775 11.226 -0.9477 1.3123 -0.0045 18523TIP3 OH212142 2.652 10.486 0.232 0.2220 -0.0434 -0.3041 18523TIP3 H112143 2.653 10.476 0.327 2.8653 -0.3024 -0.3004 18523TIP3 H212144 2.586 10.554 0.216 -0.1260 0.1611 1.7143 18524TIP3 OH212145 1.114 10.259 12.144 0.5638 -0.1376 -0.6448 18524TIP3 H112146 1.090 10.343 12.103 0.1710 -0.9357 -2.1058 18524TIP3 H212147 1.033 10.230 12.187 0.7560 0.3252 0.0344 18525TIP3 OH212148 1.488 4.290 9.057 -0.3604 -0.0149 0.1428 18525TIP3 H112149 1.404 4.336 9.062 0.7305 1.9380 1.9255 18525TIP3 H212150 1.521 4.310 8.969 -0.3356 1.9839 0.5519 18526TIP3 OH212151 9.039 7.742 11.724 -0.5156 -0.5216 -0.4087 18526TIP3 H112152 9.122 7.695 11.725 -0.1127 0.1892 0.0951 18526TIP3 H212153 9.015 7.750 11.816 -1.1071 -0.6493 -0.5472 18527TIP3 OH212154 9.459 6.552 4.907 -0.3610 0.3969 -0.1219 18527TIP3 H112155 9.427 6.482 4.850 0.2196 1.1302 -1.3792 18527TIP3 H212156 9.388 6.565 4.970 -0.0273 -2.0816 0.8698 18528TIP3 OH212157 8.108 10.424 0.182 -0.2666 -0.3748 -0.0245 18528TIP3 H112158 8.037 10.393 0.239 -0.9477 0.3687 -0.4560 18528TIP3 H212159 8.152 10.491 0.234 0.1422 -0.8567 0.2549 18529TIP3 OH212160 11.341 9.210 10.919 -0.4325 -0.1996 0.1140 18529TIP3 H112161 11.334 9.284 10.858 0.4247 1.7023 2.1956 18529TIP3 H212162 11.274 9.226 10.985 0.3081 -0.8142 1.0531 18530TIP3 OH212163 4.608 0.769 13.498 -0.2091 -0.0372 0.4578 18530TIP3 H112164 4.621 0.789 13.406 -0.3593 0.3642 0.5222 18530TIP3 H212165 4.670 0.827 13.544 0.2697 -0.6383 0.5784 18531TIP3 OH212166 8.083 0.375 0.133 0.5754 0.0846 -0.4551 18531TIP3 H112167 8.134 0.389 0.053 1.5127 -1.8018 -0.2441 18531TIP3 H212168 8.135 0.417 0.201 -0.9084 2.9486 -0.9248 18532TIP3 OH212169 3.281 2.387 10.929 0.3297 -0.3554 -0.0720 18532TIP3 H112170 3.334 2.317 10.890 0.6686 -0.6302 0.8476 18532TIP3 H212171 3.192 2.352 10.930 0.1372 0.0410 -1.4748 18533TIP3 OH212172 3.485 0.414 1.224 -0.3759 0.2153 0.0241 18533TIP3 H112173 3.446 0.473 1.160 0.1408 -0.2166 -0.7009 18533TIP3 H212174 3.446 0.440 1.308 -0.9678 0.8614 -0.4443 18534TIP3 OH212175 3.576 0.338 10.319 0.0674 0.0176 -0.4208 18534TIP3 H112176 3.662 0.331 10.276 0.0231 0.8997 -0.6816 18534TIP3 H212177 3.513 0.320 10.250 0.0291 -0.4490 -0.2708 18535TIP3 OH212178 0.239 10.708 12.624 0.3915 0.3010 -0.2987 18535TIP3 H112179 0.270 10.738 12.538 -0.1331 -0.3459 -0.7185 18535TIP3 H212180 0.181 10.636 12.604 2.7422 -2.0413 0.7464 18536TIP3 OH212181 3.310 8.050 12.968 0.0639 -0.3952 0.2867 18536TIP3 H112182 3.236 8.034 13.026 -0.5777 -0.6639 -0.5949 18536TIP3 H212183 3.284 8.127 12.917 0.1309 -0.8590 -0.4495 18537TIP3 OH212184 6.782 10.587 2.494 0.3506 0.4189 -0.0908 18537TIP3 H112185 6.858 10.614 2.442 0.9222 -0.6875 0.1363 18537TIP3 H212186 6.783 10.644 2.570 0.2752 1.1813 -0.6482 18538TIP3 OH212187 8.492 5.335 10.474 -0.3313 -0.0748 -0.2611 18538TIP3 H112188 8.532 5.422 10.474 0.1008 -0.2661 0.3692 18538TIP3 H212189 8.558 5.278 10.514 -0.6384 -0.6828 -0.5938 18539TIP3 OH212190 9.825 10.737 0.109 0.2202 -0.5105 -0.8793 18539TIP3 H112191 9.833 10.668 0.043 0.5102 0.2935 -1.7206 18539TIP3 H212192 9.826 10.691 0.193 -0.1092 -1.5598 -1.4312 18540TIP3 OH212193 5.985 8.082 10.203 -0.2346 0.6685 0.1239 18540TIP3 H112194 6.070 8.054 10.169 -0.5302 0.9725 -0.8927 18540TIP3 H212195 5.991 8.067 10.297 0.7251 0.1090 -0.0127 18541TIP3 OH212196 3.755 11.327 10.122 0.3208 -0.1389 -0.0590 18541TIP3 H112197 3.745 11.249 10.178 -0.4022 0.7970 1.1624 18541TIP3 H212198 3.850 11.341 10.119 0.3468 0.2220 1.5839 18542TIP3 OH212199 4.742 7.153 10.052 -0.1228 0.5536 0.6436 18542TIP3 H112200 4.779 7.087 9.993 -1.4500 0.3131 0.0338 18542TIP3 H212201 4.674 7.196 10.000 -2.3319 -0.6218 2.3737 18543TIP3 OH212202 2.554 0.501 0.037 -0.0034 -0.0317 -0.0352 18543TIP3 H112203 2.475 0.455 0.008 0.0074 -1.1898 1.6288 18543TIP3 H212204 2.528 0.543 0.119 0.0750 2.7860 -1.3414 18544TIP3 OH212205 10.989 1.510 2.418 0.5787 0.2085 -0.1004 18544TIP3 H112206 11.082 1.532 2.408 0.4719 0.2161 -1.3224 18544TIP3 H212207 10.981 1.479 2.508 0.7998 4.8348 1.7905 18545TIP3 OH212208 1.293 4.157 12.147 -0.0079 -0.0630 0.2956 18545TIP3 H112209 1.292 4.160 12.242 -1.0746 0.7514 0.2859 18545TIP3 H212210 1.238 4.082 12.124 0.2926 -0.2914 0.3126 18546TIP3 OH212211 0.181 7.075 10.352 -0.6767 0.2884 0.5207 18546TIP3 H112212 0.114 7.033 10.406 0.2920 -0.5689 1.1154 18546TIP3 H212213 0.255 7.087 10.412 0.4744 -0.8079 -0.6319 18547TIP3 OH212214 2.638 1.451 5.050 -0.0993 0.1707 -0.6400 18547TIP3 H112215 2.552 1.472 5.087 -0.5428 -1.8877 -0.3693 18547TIP3 H212216 2.655 1.361 5.078 2.5414 0.7781 -0.0151 18548TIP3 OH212217 1.579 6.454 1.535 -0.4979 0.1161 -0.5555 18548TIP3 H112218 1.565 6.529 1.593 0.8304 1.4270 -1.8549 18548TIP3 H212219 1.498 6.447 1.485 0.1606 2.1748 -2.0066 18549TIP3 OH212220 6.052 8.751 1.924 0.3456 -0.1553 -0.3213 18549TIP3 H112221 5.991 8.823 1.910 1.6372 1.1497 0.4486 18549TIP3 H212222 6.008 8.674 1.889 -1.1567 0.9775 -0.9946 18550TIP3 OH212223 10.590 8.899 2.601 0.1557 0.9448 -0.0663 18550TIP3 H112224 10.566 8.808 2.616 -0.8417 0.8015 -2.1459 18550TIP3 H212225 10.616 8.932 2.687 -0.2063 -1.0678 0.8664 18551TIP3 OH212226 10.781 10.819 3.293 0.1320 0.4583 -0.2130 18551TIP3 H112227 10.869 10.853 3.307 -0.1902 0.4264 2.2771 18551TIP3 H212228 10.792 10.750 3.228 1.7884 1.0413 -0.5859 18552TIP3 OH212229 2.881 1.294 12.379 -0.5542 0.2567 -0.2349 18552TIP3 H112230 2.940 1.323 12.309 1.9923 1.4404 2.2175 18552TIP3 H212231 2.848 1.375 12.418 -1.8826 -0.3790 0.0327 18553TIP3 OH212232 1.380 9.584 9.545 -0.0861 1.1381 -0.1086 18553TIP3 H112233 1.474 9.597 9.531 0.5072 -1.5098 0.8885 18553TIP3 H212234 1.355 9.654 9.605 1.4549 1.3660 0.3022 18554TIP3 OH212235 11.348 11.074 11.000 -0.3248 0.3153 0.6215 18554TIP3 H112236 11.263 11.108 11.030 -0.9350 -0.6363 0.0225 18554TIP3 H212237 11.372 11.130 10.927 -1.7826 -1.0405 -0.9769 18555TIP3 OH212238 7.854 6.099 12.637 0.6271 -0.4100 0.5128 18555TIP3 H112239 7.820 6.041 12.705 0.3295 1.0537 1.6886 18555TIP3 H212240 7.828 6.187 12.666 0.4726 0.2770 -1.5168 18556TIP3 OH212241 3.538 3.681 0.620 -0.4311 -0.1536 0.1580 18556TIP3 H112242 3.485 3.613 0.577 0.1239 -0.2900 -0.3286 18556TIP3 H212243 3.544 3.654 0.711 -0.9330 -0.3049 0.1460 18557TIP3 OH212244 0.625 7.913 11.624 0.0222 0.3586 -0.0352 18557TIP3 H112245 0.681 7.977 11.667 0.5562 0.2771 -0.5938 18557TIP3 H212246 0.560 7.965 11.577 0.1564 0.4820 -0.0860 18558TIP3 OH212247 4.967 1.901 12.178 -0.7680 0.1138 -0.1647 18558TIP3 H112248 4.989 1.992 12.160 1.9640 -0.4073 0.1842 18558TIP3 H212249 4.960 1.860 12.092 0.6866 0.1168 -0.3066 18559TIP3 OH212250 11.474 4.420 4.924 0.3957 0.0046 -0.4608 18559TIP3 H112251 11.418 4.459 4.991 0.5907 -0.5005 0.0036 18559TIP3 H212252 11.427 4.343 4.894 0.6159 -0.1459 -0.4225 18560TIP3 OH212253 1.207 11.019 11.076 -0.1567 0.2318 0.6257 18560TIP3 H112254 1.251 11.101 11.099 0.5563 0.4544 -1.3560 18560TIP3 H212255 1.250 10.991 10.995 -1.6509 -1.1364 0.2634 18561TIP3 OH212256 5.507 7.982 4.268 0.0419 0.1939 0.0330 18561TIP3 H112257 5.470 7.901 4.304 -1.0245 0.2717 -0.8300 18561TIP3 H212258 5.469 8.052 4.322 -0.0323 0.1918 -0.0154 18562TIP3 OH212259 9.214 8.881 0.161 0.0629 0.0401 0.4977 18562TIP3 H112260 9.148 8.816 0.137 -2.5866 2.2688 1.1225 18562TIP3 H212261 9.289 8.830 0.191 -0.7659 -2.6809 -1.6064 18563TIP3 OH212262 11.167 8.271 1.295 0.4325 0.3623 -0.1973 18563TIP3 H112263 11.105 8.335 1.261 1.7365 1.7404 -0.0899 18563TIP3 H212264 11.228 8.256 1.223 -0.6369 -1.8869 -0.7216 18564TIP3 OH212265 4.190 0.508 1.263 0.4065 -0.4745 0.4470 18564TIP3 H112266 4.263 0.488 1.204 -0.0507 -0.1121 -0.2593 18564TIP3 H212267 4.173 0.426 1.309 1.3598 -0.5227 0.7421 18565TIP3 OH212268 10.516 8.460 0.381 0.0878 0.4745 0.4447 18565TIP3 H112269 10.562 8.421 0.307 -0.8811 -2.2464 1.1856 18565TIP3 H212270 10.507 8.552 0.356 1.3144 0.0339 -2.0124 18566TIP3 OH212271 10.294 11.434 11.312 0.0695 -0.3969 -0.3456 18566TIP3 H112272 10.287 11.472 11.224 -1.8538 -1.6052 -0.7831 18566TIP3 H212273 10.207 11.400 11.330 1.0134 -2.2501 1.0644 18567TIP3 OH212274 5.668 7.094 10.153 0.0353 -0.1166 -0.1959 18567TIP3 H112275 5.586 7.124 10.192 -0.5500 0.6879 -1.9367 18567TIP3 H212276 5.721 7.066 10.228 -1.6946 -0.3714 0.9994 18568TIP3 OH212277 9.265 1.535 3.282 -0.1703 -0.1725 0.0976 18568TIP3 H112278 9.199 1.478 3.242 -0.9287 0.7507 -0.0015 18568TIP3 H212279 9.229 1.557 3.367 0.0480 0.2735 0.0741 18569TIP3 OH212280 1.473 8.913 13.416 0.7204 1.0223 -0.6340 18569TIP3 H112281 1.564 8.938 13.434 0.6924 0.8601 -0.2770 18569TIP3 H212282 1.480 8.848 13.345 0.9708 0.0917 0.2249 18570TIP3 OH212283 7.676 4.118 1.228 -0.2740 0.3228 -0.0374 18570TIP3 H112284 7.668 4.211 1.248 -0.2572 0.1265 0.9131 18570TIP3 H212285 7.767 4.096 1.251 -0.6429 -0.2077 0.9450 18571TIP3 OH212286 11.335 1.431 1.325 0.0872 -0.4285 -0.1891 18571TIP3 H112287 11.309 1.520 1.347 -0.6390 -0.8532 0.7660 18571TIP3 H212288 11.298 1.416 1.238 0.0521 0.1458 -0.2740 18572TIP3 OH212289 7.399 8.426 11.702 -0.1331 -0.0254 0.3048 18572TIP3 H112290 7.364 8.382 11.625 0.8352 -0.9765 0.3863 18572TIP3 H212291 7.471 8.479 11.669 0.0506 -0.1475 0.5104 18573TIP3 OH212292 5.654 10.350 13.502 -0.1805 0.1593 -0.0302 18573TIP3 H112293 5.624 10.312 13.585 0.1187 -0.3772 -0.1667 18573TIP3 H212294 5.700 10.430 13.528 -0.8625 0.4661 0.2547 18574TIP3 OH212295 5.809 8.277 9.187 -0.0564 -0.7473 0.2077 18574TIP3 H112296 5.861 8.282 9.107 -1.3719 -1.4912 -0.7205 18574TIP3 H212297 5.771 8.365 9.196 1.3910 -0.1590 0.9607 18575TIP3 OH212298 1.558 9.502 12.022 0.8995 0.7166 -0.0847 18575TIP3 H112299 1.600 9.434 12.075 1.3437 1.5369 0.6413 18575TIP3 H212300 1.606 9.501 11.939 0.5977 -0.1660 -0.2610 18576TIP3 OH212301 5.873 9.703 11.757 -0.1141 -0.3236 0.1732 18576TIP3 H112302 5.843 9.784 11.799 -0.9266 -0.4228 -0.2006 18576TIP3 H212303 5.967 9.700 11.775 0.2935 1.6336 -1.3472 18577TIP3 OH212304 9.719 2.034 4.460 0.6855 -0.1267 -0.4244 18577TIP3 H112305 9.672 2.118 4.463 0.2718 -0.3578 -0.2009 18577TIP3 H212306 9.757 2.025 4.548 1.3417 0.1645 -0.6765 18578TIP3 OH212307 11.356 8.632 2.285 -0.0439 -0.0335 0.6928 18578TIP3 H112308 11.449 8.612 2.292 0.4372 2.3894 2.4519 18578TIP3 H212309 11.320 8.560 2.234 3.1842 0.0791 -2.1611 18579TIP3 OH212310 4.230 7.412 1.924 -0.4088 -0.4718 0.5287 18579TIP3 H112311 4.162 7.410 1.991 0.0905 0.8580 1.1257 18579TIP3 H212312 4.183 7.401 1.841 -1.4139 0.7700 0.9015 18580TIP3 OH212313 1.245 1.584 1.062 -0.3180 -0.5940 -0.0794 18580TIP3 H112314 1.269 1.580 0.970 -0.5737 -0.7607 -0.1382 18580TIP3 H212315 1.283 1.505 1.101 0.7533 0.0255 0.1893 18581TIP3 OH212316 5.258 11.301 2.669 -0.5849 0.1924 0.0119 18581TIP3 H112317 5.165 11.306 2.649 -0.8663 1.1849 1.4251 18581TIP3 H212318 5.291 11.389 2.651 0.2572 -0.3407 -1.1698 18582TIP3 OH212319 10.671 7.477 3.118 -0.6471 -0.1530 0.1023 18582TIP3 H112320 10.723 7.484 3.198 0.3114 1.6117 -0.6152 18582TIP3 H212321 10.633 7.390 3.122 0.1725 -0.4808 1.9914 18583TIP3 OH212322 0.846 0.466 1.164 -0.0595 -0.4676 0.0357 18583TIP3 H112323 0.765 0.477 1.112 -0.4323 -1.8706 0.2765 18583TIP3 H212324 0.820 0.490 1.253 0.0330 -0.0807 -0.0373 18584TIP3 OH212325 11.353 6.799 11.000 -0.2347 0.3565 0.2121 18584TIP3 H112326 11.289 6.853 11.046 -1.6681 -0.7743 -0.3697 18584TIP3 H212327 11.423 6.785 11.064 -0.5307 1.6553 0.8573 18585TIP3 OH212328 9.294 4.723 1.624 -0.3290 -0.8573 0.2195 18585TIP3 H112329 9.227 4.721 1.692 -0.0561 0.9304 0.5851 18585TIP3 H212330 9.297 4.814 1.596 2.1027 -0.8378 0.3671 18586TIP3 OH212331 8.653 8.943 8.994 0.0317 -0.3425 -0.4941 18586TIP3 H112332 8.565 8.974 8.971 -0.3474 -0.1973 1.0531 18586TIP3 H212333 8.702 9.023 9.016 0.4622 -0.4535 -1.0180 18587TIP3 OH212334 10.704 6.354 4.003 -0.2033 -0.2833 0.2182 18587TIP3 H112335 10.716 6.354 4.098 -0.9726 -0.5336 0.3221 18587TIP3 H212336 10.727 6.265 3.976 1.4401 0.1911 -0.0341 18588TIP3 OH212337 9.839 2.263 2.248 -0.1399 0.4217 -0.3517 18588TIP3 H112338 9.844 2.210 2.168 0.7489 0.6673 -0.4793 18588TIP3 H212339 9.852 2.200 2.319 -0.6374 0.2465 -0.4123 18589TIP3 OH212340 0.193 2.596 13.316 0.0250 0.5311 -0.2693 18589TIP3 H112341 0.144 2.676 13.298 1.6257 1.4198 -0.9343 18589TIP3 H212342 0.207 2.598 13.411 1.1253 1.7458 -0.4225 18590TIP3 OH212343 2.464 5.393 0.406 0.0168 -0.1708 -0.0593 18590TIP3 H112344 2.377 5.376 0.370 -0.2952 0.9196 0.1667 18590TIP3 H212345 2.496 5.468 0.356 1.7226 -1.8490 -1.6386 18591TIP3 OH212346 8.324 1.601 11.557 -0.4890 0.2249 -0.0395 18591TIP3 H112347 8.417 1.588 11.539 -0.3112 0.5447 0.6303 18591TIP3 H212348 8.293 1.655 11.484 0.2749 1.7272 0.7108 18592TIP3 OH212349 4.422 6.162 12.261 0.0261 -0.3616 -0.3841 18592TIP3 H112350 4.477 6.145 12.184 -0.8372 1.5184 -1.4818 18592TIP3 H212351 4.455 6.102 12.327 4.0972 1.2358 -0.6564 18593TIP3 OH212352 11.582 7.504 4.197 -0.0101 -0.4456 0.3441 18593TIP3 H112353 11.564 7.509 4.291 0.6996 -0.1445 0.4739 18593TIP3 H212354 11.678 7.509 4.191 -0.0838 0.2065 -0.4368 18594TIP3 OH212355 8.142 2.790 12.499 0.0354 0.1377 -0.3209 18594TIP3 H112356 8.085 2.826 12.431 -0.1922 1.2561 0.4419 18594TIP3 H212357 8.191 2.720 12.454 -0.2239 0.7307 -1.5819 18595TIP3 OH212358 4.188 9.764 4.169 -0.4122 -0.0064 -0.4155 18595TIP3 H112359 4.194 9.699 4.099 0.8473 0.3651 -0.6888 18595TIP3 H212360 4.236 9.725 4.242 -1.3254 -0.1961 0.0923 18596TIP3 OH212361 1.441 5.808 9.140 0.3813 0.2721 -0.2299 18596TIP3 H112362 1.496 5.840 9.212 -0.2579 -1.8812 1.2937 18596TIP3 H212363 1.497 5.816 9.062 2.6695 -1.1759 1.1358 18597TIP3 OH212364 6.370 9.161 3.915 0.7936 -0.1849 -0.0757 18597TIP3 H112365 6.294 9.113 3.881 -1.0998 1.7971 1.1267 18597TIP3 H212366 6.399 9.215 3.841 -0.2905 0.5718 0.0369 18598TIP3 OH212367 0.766 2.398 12.826 -0.5555 -0.3113 0.1248 18598TIP3 H112368 0.696 2.396 12.760 -0.0373 -1.5384 -0.4247 18598TIP3 H212369 0.793 2.490 12.829 -1.4114 -0.0237 -0.4953 18599TIP3 OH212370 11.183 1.534 0.665 -0.3522 -0.0849 -0.2050 18599TIP3 H112371 11.277 1.545 0.678 -0.6803 0.6460 1.9336 18599TIP3 H212372 11.162 1.453 0.711 -0.6866 -0.6771 -1.3430 18600TIP3 OH212373 0.707 5.801 2.084 0.1280 0.0910 -0.4274 18600TIP3 H112374 0.672 5.726 2.131 0.6572 -0.0316 -0.2335 18600TIP3 H212375 0.779 5.766 2.032 0.3029 0.4435 -0.4253 18601TIP3 OH212376 8.565 0.280 9.584 0.6118 -0.2905 0.6188 18601TIP3 H112377 8.497 0.343 9.606 -0.9125 -1.1948 -1.2469 18601TIP3 H212378 8.645 0.333 9.575 -0.4786 1.2807 -0.1955 18602TIP3 OH212379 7.084 3.897 1.733 1.0238 0.2099 0.1577 18602TIP3 H112380 7.101 3.990 1.747 -1.5920 1.0211 -1.3640 18602TIP3 H212381 7.143 3.872 1.662 -0.0902 1.4813 -1.2877 18603TIP3 OH212382 8.149 9.553 1.307 0.3374 0.0919 0.3026 18603TIP3 H112383 8.087 9.587 1.242 2.4099 0.2283 -1.7321 18603TIP3 H212384 8.114 9.468 1.331 -1.4036 0.7786 0.3776 18604TIP3 OH212385 0.852 1.710 9.504 0.0729 0.0755 -0.3018 18604TIP3 H112386 0.811 1.700 9.418 1.6739 -1.0430 -0.9750 18604TIP3 H212387 0.863 1.621 9.537 1.1167 0.3813 0.2418 18605TIP3 OH212388 9.280 9.266 12.054 0.3224 0.2476 -0.1959 18605TIP3 H112389 9.198 9.314 12.063 0.0016 -0.3751 0.3093 18605TIP3 H212390 9.258 9.190 12.000 0.2836 -0.5324 0.8813 18606TIP3 OH212391 0.344 11.059 10.927 0.2070 -0.8582 0.6629 18606TIP3 H112392 0.316 11.151 10.925 0.7276 -0.7078 -0.2468 18606TIP3 H212393 0.380 11.044 10.840 1.4472 -1.5161 1.2798 18607TIP3 OH212394 11.133 1.141 12.216 -0.6780 -0.1604 -0.2033 18607TIP3 H112395 11.060 1.174 12.268 -1.0940 0.2260 -1.0233 18607TIP3 H212396 11.141 1.049 12.241 -1.6132 -0.2687 -0.2982 18608TIP3 OH212397 0.808 6.735 0.564 0.1544 0.1008 0.6175 18608TIP3 H112398 0.744 6.666 0.579 0.9774 -0.7191 0.4483 18608TIP3 H212399 0.756 6.813 0.544 -0.7889 -0.4254 0.9958 18609TIP3 OH212400 5.159 10.701 3.230 0.4788 -0.5393 0.3743 18609TIP3 H112401 5.139 10.791 3.254 -2.3461 -0.9485 -0.0443 18609TIP3 H212402 5.091 10.678 3.166 2.7554 -2.1156 -1.6611 18610TIP3 OH212403 5.091 9.604 9.471 0.1204 -0.6783 0.1446 18610TIP3 H112404 5.073 9.554 9.550 0.4568 -0.8669 0.1049 18610TIP3 H212405 5.133 9.684 9.502 -2.0557 0.4570 0.3652 18611TIP3 OH212406 9.743 11.317 1.035 -0.1328 -0.3667 0.3429 18611TIP3 H112407 9.775 11.404 1.010 -1.5775 -0.0865 -0.6247 18611TIP3 H212408 9.679 11.334 1.104 -2.5014 -0.3235 -1.7152 18612TIP3 OH212409 0.356 6.401 4.439 0.3003 0.3574 -0.3404 18612TIP3 H112410 0.359 6.348 4.359 -2.0024 0.3844 -0.5143 18612TIP3 H212411 0.428 6.367 4.493 1.2444 -0.3714 -1.9750 18613TIP3 OH212412 10.893 6.836 1.308 -0.2298 -0.5234 -0.1789 18613TIP3 H112413 10.867 6.928 1.311 1.4960 -0.0240 0.2268 18613TIP3 H212414 10.969 6.834 1.251 -0.3001 -1.7230 -0.2507 18614TIP3 OH212415 11.271 0.712 4.535 -0.3887 -0.2250 0.2631 18614TIP3 H112416 11.270 0.666 4.452 0.2734 -0.3029 0.2895 18614TIP3 H212417 11.282 0.643 4.601 -3.1828 -0.4322 0.6413 18615TIP3 OH212418 5.713 1.995 11.022 -0.4203 -0.3088 -0.7756 18615TIP3 H112419 5.804 2.022 11.032 0.4377 -2.5713 -1.8177 18615TIP3 H212420 5.673 2.013 11.107 1.5803 -1.2485 0.4313 18616TIP3 OH212421 4.951 11.234 13.139 -0.0951 0.2773 0.1527 18616TIP3 H112422 5.019 11.217 13.074 -0.7384 0.0892 -0.4919 18616TIP3 H212423 4.965 11.325 13.165 -0.5049 0.7275 -1.1008 18617TIP3 OH212424 1.741 10.069 2.665 0.2968 -0.1860 -0.2264 18617TIP3 H112425 1.772 10.143 2.613 2.1723 -0.4327 0.4595 18617TIP3 H212426 1.701 10.110 2.742 2.1099 0.1917 0.5881 18618TIP3 OH212427 5.169 5.117 2.605 0.6050 0.0752 0.0088 18618TIP3 H112428 5.160 5.045 2.667 -0.6379 1.9419 2.1675 18618TIP3 H212429 5.144 5.195 2.655 2.5592 2.1430 -1.9646 18619TIP3 OH212430 3.082 11.188 13.433 0.0295 -0.1681 -0.1993 18619TIP3 H112431 3.042 11.186 13.346 -0.3373 -0.7575 -0.0245 18619TIP3 H212432 3.009 11.192 13.494 0.2651 -0.2603 0.0962 18620TIP3 OH212433 2.514 1.899 9.168 0.2439 -0.2878 0.9697 18620TIP3 H112434 2.577 1.837 9.205 2.0953 0.0788 -1.3495 18620TIP3 H212435 2.567 1.976 9.145 -1.3392 0.6723 0.4193 18621TIP3 OH212436 1.312 7.329 12.992 0.4728 -0.9082 0.0818 18621TIP3 H112437 1.311 7.327 13.087 -0.3840 0.1653 0.1200 18621TIP3 H212438 1.399 7.360 12.969 1.1206 -2.3765 0.4545 18622TIP3 OH212439 6.650 0.043 11.485 -0.0312 -0.6683 -0.2312 18622TIP3 H112440 6.672 -0.049 11.503 0.7994 -0.5306 -0.5011 18622TIP3 H212441 6.628 0.044 11.391 0.5564 -0.4842 -0.3688 18623TIP3 OH212442 4.321 0.804 1.636 -0.1231 0.0875 -0.0014 18623TIP3 H112443 4.372 0.736 1.592 -0.1848 0.3897 -0.5466 18623TIP3 H212444 4.255 0.756 1.685 -2.2093 -0.1913 -2.8573 18624TIP3 OH212445 9.914 6.831 9.722 0.0363 -0.5414 -0.1403 18624TIP3 H112446 9.849 6.901 9.726 1.5438 0.8933 0.4146 18624TIP3 H212447 9.939 6.826 9.630 1.1639 0.8962 0.0525 18625TIP3 OH212448 9.297 2.367 0.753 0.0709 -0.7217 -0.7556 18625TIP3 H112449 9.390 2.342 0.755 -0.1625 -1.8772 -2.1704 18625TIP3 H212450 9.251 2.290 0.786 -0.3647 0.1730 0.7993 18626TIP3 OH212451 11.574 3.296 8.862 0.3817 -0.1174 0.1955 18626TIP3 H112452 11.586 3.302 8.768 1.1864 -1.3917 0.1987 18626TIP3 H212453 11.534 3.210 8.876 0.8636 -0.2201 1.0476 18627TIP3 OH212454 7.890 11.064 9.033 0.1001 -0.0232 0.1267 18627TIP3 H112455 7.918 11.086 9.122 -0.0001 -2.3142 0.7743 18627TIP3 H212456 7.906 11.145 8.983 0.9175 1.0668 2.0211 18628TIP3 OH212457 9.351 3.539 2.786 0.2650 -0.4049 0.2045 18628TIP3 H112458 9.438 3.561 2.818 -0.6644 -0.9277 3.5745 18628TIP3 H212459 9.294 3.553 2.862 -2.6652 0.2265 -1.9423 18629TIP3 OH212460 1.507 6.773 3.036 -0.0453 -0.7439 -0.1926 18629TIP3 H112461 1.483 6.761 3.128 1.0327 -3.1987 -0.1729 18629TIP3 H212462 1.566 6.849 3.037 -0.7491 -0.1713 0.9834 18630TIP3 OH212463 9.114 6.708 3.968 -0.1854 0.0171 0.2662 18630TIP3 H112464 9.061 6.780 4.001 -1.4633 -0.5816 -0.4309 18630TIP3 H212465 9.146 6.664 4.046 -3.4235 -1.5761 0.8590 18631TIP3 OH212466 3.494 1.965 0.608 0.7313 0.3653 -0.5073 18631TIP3 H112467 3.501 1.872 0.632 -0.0383 0.5332 0.4206 18631TIP3 H212468 3.479 1.964 0.513 -1.0796 -0.5491 -0.2476 18632TIP3 OH212469 3.492 9.650 3.532 -0.0856 -0.0988 0.0144 18632TIP3 H112470 3.542 9.724 3.568 -0.5704 -0.2661 1.0517 18632TIP3 H212471 3.467 9.599 3.608 -2.5296 0.3928 -0.3753 18633TIP3 OH212472 2.915 2.542 12.954 -0.1428 0.1409 0.2953 18633TIP3 H112473 2.960 2.564 12.873 1.6718 3.1596 1.9363 18633TIP3 H212474 2.832 2.589 12.948 -1.9704 -2.9917 -1.4296 18634TIP3 OH212475 1.830 8.864 10.159 -0.3845 -0.4747 0.2889 18634TIP3 H112476 1.920 8.832 10.153 -0.1228 0.3735 -0.6303 18634TIP3 H212477 1.800 8.868 10.068 -1.2211 -0.3802 0.5559 18635TIP3 OH212478 1.254 10.731 9.873 -0.5701 0.1145 0.8275 18635TIP3 H112479 1.305 10.667 9.825 -0.3004 1.2094 -0.4109 18635TIP3 H212480 1.182 10.681 9.911 -0.2064 -0.9633 0.1504 18636TIP3 OH212481 10.696 9.030 9.449 0.6694 0.4680 0.0266 18636TIP3 H112482 10.790 9.014 9.452 0.4084 -1.6340 -1.1383 18636TIP3 H212483 10.662 8.966 9.386 -1.7553 0.0552 1.5966 18637TIP3 OH212484 2.970 1.682 2.628 -0.1531 -0.0556 -0.0264 18637TIP3 H112485 2.922 1.599 2.628 -0.7659 0.2751 -1.4628 18637TIP3 H212486 2.920 1.739 2.570 0.3737 1.2723 0.7794 18638TIP3 OH212487 11.112 6.712 10.925 -0.3141 0.0816 0.2479 18638TIP3 H112488 11.083 6.628 10.890 2.1504 -0.3401 -1.0623 18638TIP3 H212489 11.157 6.754 10.851 0.3371 1.5957 1.4540 18639TIP3 OH212490 8.325 10.282 0.257 -0.5545 0.2738 0.0389 18639TIP3 H112491 8.349 10.329 0.337 1.4908 -0.8401 0.1729 18639TIP3 H212492 8.253 10.332 0.220 0.7314 2.8326 0.7572 18640TIP3 OH212493 0.946 11.502 0.209 -0.0815 -0.0824 0.4800 18640TIP3 H112494 0.859 11.479 0.242 0.7920 -0.4553 2.7060 18640TIP3 H212495 0.962 11.590 0.242 0.3907 -0.0220 0.1081 18641TIP3 OH212496 2.173 1.260 4.979 0.3668 -0.6293 -0.4823 18641TIP3 H112497 2.178 1.353 5.002 -0.5459 -1.3296 3.1607 18641TIP3 H212498 2.081 1.245 4.958 0.2983 -0.9282 0.0304 18642TIP3 OH212499 9.071 3.979 10.033 -0.4438 -0.0449 0.1452 18642TIP3 H112500 9.079 4.021 10.119 1.0534 -1.9219 0.9811 18642TIP3 H212501 9.125 3.900 10.039 -1.2742 -0.8716 -2.1367 18643TIP3 OH212502 3.139 3.721 12.885 -0.5315 -0.0590 0.4292 18643TIP3 H112503 3.107 3.796 12.936 0.0883 0.4343 0.1107 18643TIP3 H212504 3.065 3.697 12.829 -0.4500 0.9310 -0.1407 18644TIP3 OH212505 4.333 10.721 1.698 1.0735 0.6521 0.0329 18644TIP3 H112506 4.406 10.659 1.699 -0.0900 -0.7608 -0.4492 18644TIP3 H212507 4.368 10.797 1.650 1.7570 -0.6140 -1.5532 18645TIP3 OH212508 7.994 11.131 10.734 -0.2726 0.1396 -0.0278 18645TIP3 H112509 8.024 11.043 10.757 1.2794 0.6713 0.0843 18645TIP3 H212510 8.071 11.187 10.747 -0.3236 1.0624 -2.9333 18646TIP3 OH212511 11.448 3.651 0.367 0.0787 -0.0222 -0.7086 18646TIP3 H112512 11.435 3.618 0.278 -0.0310 -0.2772 -0.6000 18646TIP3 H212513 11.514 3.593 0.405 -0.7270 -0.6567 -0.2390 18647TIP3 OH212514 2.969 10.314 10.793 0.4077 0.8435 0.3135 18647TIP3 H112515 2.919 10.256 10.736 2.6097 0.5792 -1.4841 18647TIP3 H212516 2.927 10.400 10.782 0.8234 0.8225 -1.8457 18648TIP3 OH212517 5.233 5.565 0.285 0.2353 -0.3458 -0.1516 18648TIP3 H112518 5.278 5.596 0.364 -0.0465 -0.8951 0.2337 18648TIP3 H212519 5.163 5.628 0.271 -0.1355 -0.6106 0.4431 18649TIP3 OH212520 5.358 3.974 11.926 -0.6268 -0.0358 -0.1067 18649TIP3 H112521 5.412 3.925 11.988 -0.6323 2.4645 2.0257 18649TIP3 H212522 5.317 4.043 11.978 -1.7788 1.3518 -2.6395 18650TIP3 OH212523 1.823 0.482 3.758 0.4979 0.0320 -0.0302 18650TIP3 H112524 1.739 0.475 3.804 0.8819 -2.0737 0.4319 18650TIP3 H212525 1.799 0.482 3.665 -0.0866 1.0931 0.1020 18651TIP3 OH212526 5.295 3.844 0.749 0.4478 -0.1138 -0.0077 18651TIP3 H112527 5.213 3.804 0.776 1.9106 -2.4510 1.3457 18651TIP3 H212528 5.270 3.930 0.716 -2.5096 -0.7404 0.3081 18652TIP3 OH212529 8.442 8.097 0.802 1.2759 -0.4831 0.6680 18652TIP3 H112530 8.520 8.141 0.767 -0.0855 -0.1600 -2.2889 18652TIP3 H212531 8.411 8.156 0.871 1.4531 1.5100 -0.8423 18653TIP3 OH212532 3.737 4.246 11.260 -0.4998 0.2840 0.0772 18653TIP3 H112533 3.788 4.220 11.337 -0.0864 0.5909 -0.0905 18653TIP3 H212534 3.796 4.303 11.211 0.4743 -2.3554 -2.1181 18654TIP3 OH212535 6.039 7.850 13.576 -0.1284 -0.3216 0.1612 18654TIP3 H112536 6.031 7.755 13.575 -2.5197 -0.1720 -0.3873 18654TIP3 H212537 5.973 7.879 13.639 1.6210 0.9507 1.5154 18655TIP3 OH212538 7.333 6.360 13.352 -0.4208 -0.0449 -0.1457 18655TIP3 H112539 7.331 6.274 13.394 -2.0268 0.1164 0.1773 18655TIP3 H212540 7.350 6.341 13.259 -0.9511 -0.7435 -0.1134 18656TIP3 OH212541 0.627 4.056 2.111 0.8865 -0.1289 -0.1950 18656TIP3 H112542 0.618 3.963 2.133 -2.2396 -0.0296 -0.6381 18656TIP3 H212543 0.611 4.059 2.016 1.6385 0.8107 -0.2994 18657TIP3 OH212544 7.092 1.242 8.675 0.0046 -0.0021 0.0982 18657TIP3 H112545 7.116 1.330 8.703 -1.4545 0.5405 -0.2703 18657TIP3 H212546 6.997 1.246 8.661 -0.0107 -1.4927 -0.4352 18658TIP3 OH212547 1.172 10.395 10.834 0.2856 0.0168 0.0284 18658TIP3 H112548 1.178 10.356 10.747 -1.6064 -2.1351 0.7577 18658TIP3 H212549 1.236 10.346 10.886 0.9312 0.8389 0.0219 18659TIP3 OH212550 8.844 0.310 12.551 0.1846 -0.4410 -0.0334 18659TIP3 H112551 8.762 0.273 12.518 -0.1523 -3.5629 3.6627 18659TIP3 H212552 8.905 0.236 12.552 2.0787 1.0450 0.3275 18660TIP3 OH212553 0.824 11.031 12.812 -0.5430 0.8262 -0.0005 18660TIP3 H112554 0.914 10.998 12.822 -0.3256 1.1032 -0.8878 18660TIP3 H212555 0.776 10.993 12.886 -0.0886 -0.7408 -0.4549 18661TIP3 OH212556 4.296 9.739 13.298 0.0984 -0.0913 -0.6848 18661TIP3 H112557 4.247 9.732 13.216 0.4067 -0.7483 -0.8188 18661TIP3 H212558 4.246 9.685 13.360 0.1675 -0.0485 -0.5925 18662TIP3 OH212559 1.901 10.823 11.100 0.0065 -0.2007 0.5119 18662TIP3 H112560 1.955 10.884 11.151 0.1728 0.2102 -0.1467 18662TIP3 H212561 1.833 10.878 11.061 -0.5129 -0.6151 0.8161 18663TIP3 OH212562 9.235 2.661 11.626 -0.1612 -0.3643 -0.0123 18663TIP3 H112563 9.238 2.724 11.698 0.4251 1.9977 -1.9938 18663TIP3 H212564 9.178 2.591 11.658 0.5898 0.2459 2.9700 18664TIP3 OH212565 0.228 1.744 11.444 0.4254 0.6532 0.6955 18664TIP3 H112566 0.215 1.839 11.445 1.6131 0.8230 0.6814 18664TIP3 H212567 0.318 1.732 11.416 -0.2751 -0.5717 -1.2083 18665TIP3 OH212568 0.635 8.045 4.937 0.0991 -0.0512 -0.4983 18665TIP3 H112569 0.660 8.045 4.845 -0.3578 0.3325 -0.6282 18665TIP3 H212570 0.698 8.103 4.980 1.4479 -1.6429 -0.2328 18666TIP3 OH212571 1.892 8.287 3.016 -0.2416 -0.5887 0.2436 18666TIP3 H112572 1.810 8.243 3.039 0.4393 -1.6930 0.6492 18666TIP3 H212573 1.958 8.242 3.068 0.7079 -0.1161 -0.5247 18667TIP3 OH212574 6.109 10.933 10.069 -0.5366 -0.0682 -0.7536 18667TIP3 H112575 6.109 10.954 9.976 -0.3653 -2.9188 -1.4661 18667TIP3 H212576 6.201 10.926 10.092 -0.5517 1.4015 -0.1216 18668TIP3 OH212577 8.934 3.234 12.194 0.2323 -0.1138 -0.6336 18668TIP3 H112578 8.876 3.309 12.207 1.1467 0.4430 0.4428 18668TIP3 H212579 8.987 3.258 12.118 0.6730 0.4330 -0.1573 18669TIP3 OH212580 4.546 2.584 11.972 0.0647 0.1277 -0.1479 18669TIP3 H112581 4.634 2.553 11.995 -0.4784 -0.9289 0.5498 18669TIP3 H212582 4.502 2.507 11.936 -0.9740 0.3258 0.6624 18670TIP3 OH212583 10.729 7.343 10.038 0.3847 -0.3232 -0.1428 18670TIP3 H112584 10.813 7.378 10.008 -0.3727 -0.2260 -2.2908 18670TIP3 H212585 10.752 7.262 10.084 1.6213 -0.7612 -1.4451 18671TIP3 OH212586 5.211 2.784 2.586 0.3851 -0.3173 -0.1646 18671TIP3 H112587 5.225 2.699 2.628 1.7080 -0.0073 0.0859 18671TIP3 H212588 5.285 2.837 2.617 -0.0986 0.7312 -0.7918 18672TIP3 OH212589 6.610 2.901 8.712 0.2152 0.1958 -0.2537 18672TIP3 H112590 6.543 2.845 8.671 0.4284 -1.3299 1.3811 18672TIP3 H212591 6.693 2.856 8.694 0.4478 0.2656 0.6120 18673TIP3 OH212592 7.179 10.182 12.156 0.2596 -0.1179 0.2708 18673TIP3 H112593 7.222 10.121 12.216 -2.6305 -1.3230 1.2616 18673TIP3 H212594 7.183 10.138 12.071 0.3142 -0.5357 0.4876 18674TIP3 OH212595 2.900 3.510 3.192 -0.8952 0.4023 0.5533 18674TIP3 H112596 2.956 3.585 3.171 -1.1671 0.1374 -1.2900 18674TIP3 H212597 2.827 3.518 3.131 -0.8051 -1.4984 0.1590 18675TIP3 OH212598 2.791 3.834 13.050 -0.4204 -0.2001 -0.3497 18675TIP3 H112599 2.878 3.845 13.013 -0.4962 -1.6241 -1.0232 18675TIP3 H212600 2.764 3.922 13.075 1.4752 0.1858 0.5368 18676TIP3 OH212601 2.874 8.181 2.934 0.0988 -0.4059 0.2296 18676TIP3 H112602 2.876 8.271 2.967 1.1496 -1.0808 2.1788 18676TIP3 H212603 2.964 8.151 2.943 -0.4178 -1.9486 0.5059 18677TIP3 OH212604 6.433 3.485 9.719 -0.2496 -0.0258 -0.3949 18677TIP3 H112605 6.367 3.541 9.760 -0.3429 -0.1069 -0.4328 18677TIP3 H212606 6.419 3.399 9.759 0.8866 0.3159 0.8071 18678TIP3 OH212607 4.511 7.787 1.215 0.2950 0.1812 0.4556 18678TIP3 H112608 4.479 7.855 1.156 1.3605 0.8468 0.6128 18678TIP3 H212609 4.535 7.834 1.295 2.2067 -0.1531 0.1284 18679TIP3 OH212610 0.999 2.979 2.199 -0.4785 -0.0880 -0.0889 18679TIP3 H112611 0.969 2.947 2.284 0.8304 -0.8717 0.1160 18679TIP3 H212612 0.953 2.926 2.135 -1.1341 0.1968 0.1427 18680TIP3 OH212613 11.190 3.940 0.033 0.3651 0.4860 0.0734 18680TIP3 H112614 11.233 4.020 0.061 -0.1829 0.0041 2.5904 18680TIP3 H212615 11.125 3.968 -0.032 2.4025 1.5766 -1.5789 18681TIP3 OH212616 1.295 6.923 11.296 -0.6694 -0.0809 -0.0215 18681TIP3 H112617 1.347 6.851 11.332 1.3352 0.6856 -1.2503 18681TIP3 H212618 1.234 6.945 11.367 0.2204 -1.4447 1.2507 18682TIP3 OH212619 2.389 8.430 10.129 0.2487 -0.0810 0.9718 18682TIP3 H112620 2.394 8.355 10.189 -0.0128 0.0245 1.1272 18682TIP3 H212621 2.447 8.496 10.169 0.2691 -0.1015 0.9760 18683TIP3 OH212622 2.913 5.186 9.492 -0.2663 0.9674 -0.5218 18683TIP3 H112623 2.889 5.260 9.548 -0.6004 -0.1135 0.8097 18683TIP3 H212624 2.964 5.128 9.548 -0.9199 -0.3373 -1.2217 18684TIP3 OH212625 8.960 5.935 8.176 -0.2603 0.3013 0.4597 18684TIP3 H112626 9.052 5.962 8.170 -0.3201 0.3499 -0.2632 18684TIP3 H212627 8.962 5.853 8.225 0.3824 -0.8074 -1.3494 18685TIP3 OH212628 6.746 7.994 13.372 -0.0512 0.4853 -0.1058 18685TIP3 H112629 6.654 7.971 13.383 0.1641 -0.9614 -1.0427 18685TIP3 H212630 6.788 7.913 13.342 1.9345 0.4889 2.2456 18686TIP3 OH212631 2.976 5.887 13.113 -0.5632 0.9720 -0.0459 18686TIP3 H112632 2.960 5.981 13.105 0.7650 1.0804 -1.8810 18686TIP3 H212633 3.070 5.880 13.134 -0.5091 0.0490 -0.5248 18687TIP3 OH212634 3.621 8.428 1.040 -0.1174 -0.2320 -0.6477 18687TIP3 H112635 3.577 8.376 0.972 -1.6078 -0.2053 0.2477 18687TIP3 H212636 3.606 8.519 1.013 -0.8133 -0.2189 -0.2485 18688TIP3 OH212637 8.569 5.365 4.810 -0.0884 -0.4737 -0.2312 18688TIP3 H112638 8.542 5.405 4.893 0.8535 0.3882 -0.3241 18688TIP3 H212639 8.487 5.341 4.767 -0.6521 0.7686 0.1180 18689TIP3 OH212640 5.949 7.127 11.143 0.0749 -0.0091 -0.7995 18689TIP3 H112641 5.968 7.202 11.088 1.4800 0.1680 -0.1132 18689TIP3 H212642 6.026 7.071 11.136 -0.4039 -0.7670 -0.2724 18690TIP3 OH212643 6.481 2.425 9.972 0.7814 0.5973 0.4611 18690TIP3 H112644 6.471 2.519 9.958 0.5668 0.7511 1.5965 18690TIP3 H212645 6.563 2.417 10.021 1.0955 0.1421 -0.1272 18691TIP3 OH212646 10.189 2.069 13.291 -0.3640 -0.1428 -0.0209 18691TIP3 H112647 10.166 2.091 13.381 -1.1068 1.5468 -0.5784 18691TIP3 H212648 10.130 1.997 13.268 -1.7962 0.9589 0.1172 18692TIP3 OH212649 1.557 2.325 13.488 -0.1093 0.5512 -0.5927 18692TIP3 H112650 1.624 2.364 13.432 -0.3465 0.6880 -0.7812 18692TIP3 H212651 1.595 2.327 13.576 0.6693 -0.5574 -0.8760 18693TIP3 OH212652 4.595 8.817 11.709 -0.7024 0.1176 0.6766 18693TIP3 H112653 4.504 8.842 11.724 -0.3589 1.1280 1.2084 18693TIP3 H212654 4.639 8.834 11.793 0.3120 1.3442 -0.0603 18694TIP3 OH212655 0.916 0.215 11.049 -0.3723 0.7555 -0.0521 18694TIP3 H112656 0.969 0.255 10.980 0.3020 1.5788 0.8985 18694TIP3 H212657 0.827 0.214 11.015 0.1345 0.0345 -1.3972 18695TIP3 OH212658 3.297 3.938 0.306 -0.0081 0.1829 0.2280 18695TIP3 H112659 3.357 3.921 0.379 1.8501 0.2420 -1.2185 18695TIP3 H212660 3.223 3.880 0.322 0.7801 -0.4832 1.6582 18696TIP3 OH212661 2.357 4.233 12.413 -0.1387 -0.0940 -0.7978 18696TIP3 H112662 2.448 4.201 12.416 0.4958 1.6051 1.0105 18696TIP3 H212663 2.365 4.328 12.427 -2.1370 0.3212 -2.0420 18697TIP3 OH212664 7.657 7.236 9.133 0.0385 0.2710 -0.1083 18697TIP3 H112665 7.679 7.258 9.042 -0.0320 -1.5745 -0.6304 18697TIP3 H212666 7.651 7.320 9.178 -0.0576 1.2440 -1.8436 18698TIP3 OH212667 11.134 6.546 13.056 -0.3704 0.2011 0.3252 18698TIP3 H112668 11.119 6.456 13.027 -1.5328 0.0423 1.3119 18698TIP3 H212669 11.094 6.600 12.987 0.4226 -0.0111 -0.3196 18699TIP3 OH212670 5.163 0.729 10.030 -0.1401 -0.3808 0.1953 18699TIP3 H112671 5.136 0.758 10.117 -0.6049 -0.2066 -0.0079 18699TIP3 H212672 5.119 0.646 10.017 -1.7985 0.5940 -0.7347 18700TIP3 OH212673 7.268 0.724 4.254 -0.3262 0.2181 0.4493 18700TIP3 H112674 7.305 0.812 4.251 -0.0463 0.0857 -0.0638 18700TIP3 H212675 7.191 0.732 4.310 -0.5558 0.8825 0.0453 18701TIP3 OH212676 0.068 10.267 13.456 0.3574 -1.2894 -0.2261 18701TIP3 H112677 0.090 10.349 13.412 0.8844 -0.8290 0.8753 18701TIP3 H212678 0.153 10.229 13.479 0.0760 -1.2363 0.9218 18702TIP3 OH212679 10.084 5.979 10.798 0.5019 -0.1347 -0.1902 18702TIP3 H112680 10.035 5.917 10.745 -0.9722 1.7542 -1.1424 18702TIP3 H212681 10.017 6.029 10.845 1.6566 0.5482 0.7875 18703TIP3 OH212682 1.251 10.491 3.754 0.0143 -0.0250 0.2358 18703TIP3 H112683 1.189 10.435 3.802 0.1011 -0.4198 -0.1011 18703TIP3 H212684 1.196 10.550 3.703 -0.0810 0.1523 0.5479 18704TIP3 OH212685 4.122 0.828 11.967 -0.6106 -0.1742 0.1948 18704TIP3 H112686 4.076 0.887 11.907 -1.3973 -1.6173 -0.6777 18704TIP3 H212687 4.058 0.761 11.988 1.0043 -2.2121 -0.9842 18705TIP3 OH212688 0.533 10.731 12.225 0.2628 0.0278 0.7482 18705TIP3 H112689 0.583 10.791 12.170 -0.0032 -0.7397 -0.3715 18705TIP3 H212690 0.587 10.653 12.231 -0.6532 -0.7139 -0.2678 18706TIP3 OH212691 2.997 10.209 11.959 0.1014 -0.1391 -0.0982 18706TIP3 H112692 3.023 10.139 12.018 0.8440 -0.5160 -0.8411 18706TIP3 H212693 2.908 10.186 11.931 0.8381 -1.5915 -1.4328 18707TIP3 OH212694 8.706 8.019 1.079 0.2080 0.2597 -0.2090 18707TIP3 H112695 8.672 7.943 1.032 -0.2550 -0.5512 1.3574 18707TIP3 H212696 8.769 7.982 1.141 -0.1378 1.1234 0.6840 18708TIP3 OH212697 1.158 9.993 0.318 0.4344 0.2298 0.0625 18708TIP3 H112698 1.251 9.983 0.341 0.4817 0.7248 0.0909 18708TIP3 H212699 1.117 9.914 0.353 0.6926 0.4482 0.8841 18709TIP3 OH212700 11.299 11.306 13.467 0.5379 0.3626 -0.0063 18709TIP3 H112701 11.255 11.342 13.390 1.7897 1.1024 -0.4037 18709TIP3 H212702 11.267 11.358 13.540 0.7403 0.8821 -0.2880 18710TIP3 OH212703 3.786 11.053 11.135 0.0002 0.1892 0.5451 18710TIP3 H112704 3.861 11.027 11.187 -0.3425 -0.3211 0.7890 18710TIP3 H212705 3.824 11.092 11.056 0.5221 -0.4296 0.4825 18711TIP3 OH212706 11.367 8.112 3.250 0.2222 -1.1708 -0.0805 18711TIP3 H112707 11.309 8.189 3.253 1.2699 -0.3670 -0.0059 18711TIP3 H212708 11.317 8.043 3.294 0.8199 0.5472 3.6868 18712TIP3 OH212709 9.239 8.133 10.910 0.1085 -0.7437 -0.1299 18712TIP3 H112710 9.188 8.197 10.961 -1.1445 -0.6165 -1.4640 18712TIP3 H212711 9.187 8.053 10.914 -1.6554 0.0098 -3.5044 18713TIP3 OH212712 1.070 1.279 12.125 -0.1986 -0.0987 -0.1100 18713TIP3 H112713 1.030 1.337 12.190 1.0200 1.1787 -0.4662 18713TIP3 H212714 1.102 1.205 12.176 1.1154 1.0857 0.8440 18714TIP3 OH212715 3.639 6.222 10.984 0.2487 -0.4205 -0.0249 18714TIP3 H112716 3.565 6.176 10.943 0.5201 -0.0771 -0.9335 18714TIP3 H212717 3.717 6.178 10.949 0.7024 2.7442 -3.7366 18715TIP3 OH212718 6.880 5.597 4.481 -0.2655 -0.2216 0.3718 18715TIP3 H112719 6.862 5.566 4.570 0.6333 -0.5496 0.4459 18715TIP3 H212720 6.805 5.653 4.460 0.2288 1.1092 1.9186 18716TIP3 OH212721 1.403 2.082 12.169 0.1818 -0.1692 -0.0584 18716TIP3 H112722 1.349 2.153 12.204 -0.3973 -2.0862 3.4149 18716TIP3 H212723 1.474 2.073 12.233 -0.4337 -3.3912 0.3437 18717TIP3 OH212724 5.290 10.756 11.345 0.0180 -0.2524 -0.1301 18717TIP3 H112725 5.365 10.757 11.284 0.3919 1.9420 0.3089 18717TIP3 H212726 5.330 10.755 11.432 -0.3599 2.4100 0.1465 18718TIP3 OH212727 10.095 0.345 12.546 0.4298 0.3986 0.2123 18718TIP3 H112728 10.147 0.383 12.475 1.2314 -0.6212 0.2353 18718TIP3 H212729 10.125 0.392 12.624 -0.1409 1.2171 -0.0509 18719TIP3 OH212730 10.409 6.163 11.681 -0.3431 -0.2253 0.6117 18719TIP3 H112731 10.488 6.134 11.635 0.4854 2.6361 0.0174 18719TIP3 H212732 10.438 6.178 11.771 0.0992 1.6160 0.2128 18720TIP3 OH212733 0.198 2.311 13.196 -0.1889 -0.1899 0.1598 18720TIP3 H112734 0.271 2.276 13.246 2.7539 1.3196 -2.7504 18720TIP3 H212735 0.187 2.400 13.229 -1.5564 -0.7382 1.3129 18721TIP3 OH212736 8.698 6.104 0.089 0.0944 0.0442 -0.2691 18721TIP3 H112737 8.745 6.027 0.056 0.5275 0.5430 -0.8498 18721TIP3 H212738 8.640 6.130 0.018 -1.1939 -0.6425 0.4937 18722TIP3 OH212739 7.862 7.623 4.439 -0.2668 1.1580 -0.1222 18722TIP3 H112740 7.860 7.718 4.440 -1.4758 1.1544 -0.8334 18722TIP3 H212741 7.863 7.598 4.531 -0.6384 1.8493 0.0774 18723TIP3 OH212742 1.238 2.232 1.161 0.1216 0.5364 -0.2656 18723TIP3 H112743 1.280 2.176 1.226 0.0345 -0.1891 -0.8239 18723TIP3 H212744 1.257 2.321 1.191 2.0435 0.2389 -0.4651 18724TIP3 OH212745 3.782 6.283 10.066 -0.2349 -0.5276 0.4367 18724TIP3 H112746 3.818 6.216 10.008 1.6293 -0.6549 1.6820 18724TIP3 H212747 3.711 6.239 10.112 0.0199 -1.1976 0.1957 18725TIP3 OH212748 1.259 4.055 1.608 0.2328 0.7744 -0.1603 18725TIP3 H112749 1.251 3.962 1.629 0.6142 0.9932 1.0596 18725TIP3 H212750 1.174 4.092 1.630 0.3156 0.8345 0.0626 18726TIP3 OH212751 7.955 1.265 10.568 -0.0138 0.5331 0.1844 18726TIP3 H112752 7.969 1.354 10.537 0.3067 0.5095 0.2575 18726TIP3 H212753 7.943 1.273 10.663 -1.7716 0.6951 -0.0037 18727TIP3 OH212754 6.300 5.004 0.040 -0.2455 0.0011 0.5524 18727TIP3 H112755 6.340 5.032 0.123 -1.4503 4.6662 -0.1440 18727TIP3 H212756 6.371 5.012 -0.024 -0.2006 -0.0762 0.5925 18728TIP3 OH212757 9.059 2.372 12.387 -0.2443 0.0803 -0.6750 18728TIP3 H112758 9.067 2.461 12.422 0.1010 -0.2101 0.0146 18728TIP3 H212759 8.995 2.330 12.444 -0.1035 -0.2294 -0.7436 18729TIP3 OH212760 2.766 1.306 1.455 0.5936 -0.2935 0.0422 18729TIP3 H112761 2.712 1.232 1.479 0.4658 0.1824 1.2569 18729TIP3 H212762 2.836 1.308 1.520 -0.6062 1.9212 1.3736 18730TIP3 OH212763 6.115 7.753 4.568 0.2823 0.5437 -0.0261 18730TIP3 H112764 6.095 7.769 4.476 0.4116 0.6966 -0.0263 18730TIP3 H212765 6.058 7.813 4.616 1.6151 1.8561 -0.0587 18731TIP3 OH212766 6.011 4.477 4.587 -0.4450 -0.1154 0.8711 18731TIP3 H112767 6.046 4.563 4.612 1.1151 -0.9093 1.5808 18731TIP3 H212768 6.022 4.423 4.665 -0.9215 -1.1046 0.2705 18732TIP3 OH212769 3.074 6.788 8.838 -0.0675 0.2552 0.5807 18732TIP3 H112770 3.155 6.737 8.841 -0.6869 -0.9737 -1.4293 18732TIP3 H212771 3.022 6.754 8.911 1.0759 0.8808 1.7331 18733TIP3 OH212772 6.093 11.303 9.862 -0.0635 -0.0253 -0.1430 18733TIP3 H112773 6.117 11.381 9.813 2.2739 -0.8314 -0.4397 18733TIP3 H212774 6.156 11.236 9.832 -0.1035 -1.2124 2.1795 18734TIP3 OH212775 7.725 9.732 11.077 -0.4794 1.1485 -0.7053 18734TIP3 H112776 7.726 9.767 11.166 1.5317 1.4515 -0.8025 18734TIP3 H212777 7.663 9.659 11.080 0.3445 0.4778 1.2245 18735TIP3 OH212778 0.776 2.144 1.664 -0.1640 0.0643 0.3707 18735TIP3 H112779 0.855 2.106 1.625 0.4754 1.4518 0.2627 18735TIP3 H212780 0.724 2.174 1.589 -0.0912 0.5023 0.4935 18736TIP3 OH212781 8.249 8.095 9.647 -0.3584 -0.1382 -0.3979 18736TIP3 H112782 8.215 8.025 9.702 -0.2080 0.5436 0.5870 18736TIP3 H212783 8.339 8.108 9.677 -0.5418 0.8123 -0.2234 18737TIP3 OH212784 10.440 2.034 2.041 -0.0315 -0.0520 -0.0667 18737TIP3 H112785 10.365 2.067 2.091 -0.7124 0.1935 -1.2056 18737TIP3 H212786 10.404 2.014 1.955 1.1589 -0.2252 -0.5445 18738TIP3 OH212787 10.432 3.884 11.410 -0.2194 0.2892 0.4856 18738TIP3 H112788 10.441 3.813 11.473 -0.8216 0.1996 0.4771 18738TIP3 H212789 10.494 3.862 11.341 -0.2331 -0.1104 0.5961 18739TIP3 OH212790 4.135 4.329 10.952 -0.2635 -0.3740 -0.3464 18739TIP3 H112791 4.202 4.331 10.884 0.7420 -2.3305 0.4911 18739TIP3 H212792 4.131 4.237 10.979 -1.5344 0.1221 1.3299 18740TIP3 OH212793 4.703 9.530 10.515 0.4298 0.0033 -0.3118 18740TIP3 H112794 4.726 9.486 10.433 0.8454 0.0030 -0.1985 18740TIP3 H212795 4.781 9.579 10.539 -0.0682 0.9241 -0.5031 18741TIP3 OH212796 2.860 7.088 11.647 -0.5128 -0.7375 -0.1635 18741TIP3 H112797 2.874 7.024 11.578 -0.9691 0.6811 -1.6243 18741TIP3 H212798 2.893 7.171 11.611 -2.6814 0.4798 0.4596 18742TIP3 OH212799 3.662 3.064 9.521 -0.6693 0.1761 0.0780 18742TIP3 H112800 3.703 3.118 9.453 -2.0310 -0.9265 -1.7245 18742TIP3 H212801 3.654 2.977 9.482 -2.7298 -0.1773 1.1174 18743TIP3 OH212802 7.736 6.977 3.439 0.0509 0.2719 0.0951 18743TIP3 H112803 7.716 7.048 3.500 -1.1913 1.0019 -1.1123 18743TIP3 H212804 7.799 6.922 3.486 1.2834 2.3035 0.9624 18744TIP3 OH212805 0.449 0.641 10.505 -0.2410 -0.1348 -0.0388 18744TIP3 H112806 0.448 0.704 10.434 -1.8787 1.0111 0.9290 18744TIP3 H212807 0.421 0.558 10.465 -1.3527 0.5417 -0.7186 18745TIP3 OH212808 9.092 5.523 3.305 -0.2448 -0.0270 -0.2179 18745TIP3 H112809 9.071 5.501 3.214 -1.1134 0.4614 -0.1435 18745TIP3 H212810 9.046 5.458 3.357 0.5947 -0.5653 -0.1314 18746TIP3 OH212811 7.444 9.315 12.994 -0.5223 -0.8256 0.3330 18746TIP3 H112812 7.529 9.297 12.953 0.4374 -1.7972 2.5186 18746TIP3 H212813 7.401 9.377 12.936 2.6019 1.4465 0.1913 18747TIP3 OH212814 8.650 10.591 13.104 -0.0934 0.2056 0.5488 18747TIP3 H112815 8.718 10.591 13.036 0.9828 2.1424 1.5595 18747TIP3 H212816 8.635 10.683 13.123 -0.7957 -0.2667 2.5205 18748TIP3 OH212817 5.134 1.480 0.737 0.3291 -0.4423 -0.3478 18748TIP3 H112818 5.108 1.564 0.700 4.1260 0.0944 -2.3495 18748TIP3 H212819 5.115 1.488 0.831 0.4318 2.6368 -0.4792 18749TIP3 OH212820 10.430 5.036 13.303 -0.1920 0.1750 -0.3498 18749TIP3 H112821 10.428 4.943 13.279 -1.4548 0.0545 0.1635 18749TIP3 H212822 10.390 5.039 13.390 0.8571 1.0696 0.1189 18750TIP3 OH212823 2.117 3.055 2.146 0.0842 -0.1042 -0.0037 18750TIP3 H112824 2.102 3.134 2.094 0.6269 -0.5298 -0.8389 18750TIP3 H212825 2.039 3.002 2.131 0.3089 -0.2950 -0.5323 18751TIP3 OH212826 2.976 0.338 0.395 -0.0059 -0.0675 0.9221 18751TIP3 H112827 3.003 0.423 0.359 0.7606 -0.4034 0.6804 18751TIP3 H212828 3.053 0.308 0.444 0.0086 -0.9821 0.3479 18752TIP3 OH212829 8.560 9.792 9.741 -0.4359 -0.2969 -0.2565 18752TIP3 H112830 8.570 9.852 9.815 0.6438 2.1976 -2.2721 18752TIP3 H212831 8.618 9.719 9.761 2.5499 1.9272 -0.0678 18753TIP3 OH212832 1.689 2.295 12.881 -0.2522 0.0353 0.1091 18753TIP3 H112833 1.744 2.224 12.846 -0.5744 -0.0927 -0.1481 18753TIP3 H212834 1.600 2.270 12.856 -0.2571 1.1402 -1.0838 18754TIP3 OH212835 0.410 11.460 9.482 -0.1009 0.3077 -0.1192 18754TIP3 H112836 0.368 11.522 9.423 -1.3298 -1.0743 -0.7616 18754TIP3 H212837 0.496 11.443 9.442 -0.1132 0.9122 -0.4027 18755TIP3 OH212838 5.582 5.005 2.355 -0.2263 0.0288 -0.1898 18755TIP3 H112839 5.617 5.090 2.326 0.4906 -0.1225 0.2006 18755TIP3 H212840 5.580 5.011 2.451 1.0093 -0.8344 -0.0902 18756TIP3 OH212841 1.776 10.607 12.922 -0.2277 0.0980 -0.7269 18756TIP3 H112842 1.706 10.672 12.929 -1.3073 -1.0728 -0.3332 18756TIP3 H212843 1.742 10.542 12.860 0.5946 -0.4017 -0.6643 18757TIP3 OH212844 2.220 3.167 3.621 0.2446 0.6912 -0.0075 18757TIP3 H112845 2.247 3.208 3.703 -3.2319 -0.1136 1.7600 18757TIP3 H212846 2.141 3.216 3.595 -2.0215 -2.5001 0.3254 18758TIP3 OH212847 4.125 11.212 11.099 0.0200 0.4654 0.3485 18758TIP3 H112848 4.134 11.180 11.009 0.0363 -0.5622 0.7046 18758TIP3 H212849 4.034 11.239 11.105 0.2592 1.4582 -0.2616 18759TIP3 OH212850 2.375 9.553 11.360 -0.0426 0.0471 -0.1515 18759TIP3 H112851 2.292 9.576 11.403 -0.4082 0.7844 -1.2164 18759TIP3 H212852 2.409 9.481 11.412 -0.9650 0.2553 0.7815 18760TIP3 OH212853 3.655 -0.002 1.872 -0.5951 -0.0925 -0.7367 18760TIP3 H112854 3.585 0.058 1.898 -0.3707 -0.1681 0.0510 18760TIP3 H212855 3.736 0.044 1.896 -0.3854 -0.2228 -1.1822 18761TIP3 OH212856 2.287 6.678 9.235 0.3711 0.3143 0.0329 18761TIP3 H112857 2.199 6.640 9.243 0.8203 -1.0210 -1.0178 18761TIP3 H212858 2.324 6.635 9.158 1.7180 1.3402 0.0848 18762TIP3 OH212859 6.682 0.932 4.249 -0.0212 -0.3406 0.4930 18762TIP3 H112860 6.718 0.850 4.215 1.2138 -1.3128 3.7526 18762TIP3 H212861 6.595 0.910 4.279 0.2525 -0.4268 1.2309 18763TIP3 OH212862 11.060 0.103 1.305 -0.3072 0.1327 0.6183 18763TIP3 H112863 11.000 0.030 1.291 -0.8430 0.5774 0.5798 18763TIP3 H212864 11.112 0.077 1.381 -2.1205 0.7309 2.1449 18764TIP3 OH212865 4.178 0.616 0.393 0.4495 0.1106 -0.3332 18764TIP3 H112866 4.123 0.685 0.355 1.2246 2.5033 2.5122 18764TIP3 H212867 4.265 0.633 0.358 0.6151 0.4962 0.2628 18765TIP3 OH212868 6.884 4.883 1.088 -0.0553 0.4757 0.2293 18765TIP3 H112869 6.830 4.943 1.139 0.0765 0.2235 0.6750 18765TIP3 H212870 6.891 4.924 1.002 0.8643 1.6014 0.8123 18766TIP3 OH212871 5.031 10.165 4.068 -0.2862 -0.3775 0.5765 18766TIP3 H112872 5.106 10.214 4.034 -0.8298 1.4674 1.8751 18766TIP3 H212873 5.070 10.102 4.129 0.2092 1.9336 2.8466 18767TIP3 OH212874 3.179 2.242 3.136 0.5584 0.6453 1.2917 18767TIP3 H112875 3.189 2.157 3.092 -0.0257 1.8484 -1.3473 18767TIP3 H212876 3.085 2.250 3.151 0.4159 1.3843 0.1836 18768TIP3 OH212877 10.806 1.732 10.050 0.1868 -0.3846 0.1158 18768TIP3 H112878 10.822 1.826 10.065 0.0799 -0.3427 -0.0400 18768TIP3 H212879 10.866 1.689 10.111 0.4635 -0.2164 -0.0354 18769TIP3 OH212880 0.795 5.489 11.082 -0.3533 -0.3208 -0.2303 18769TIP3 H112881 0.869 5.524 11.032 1.3111 -0.8739 1.7381 18769TIP3 H212882 0.770 5.560 11.141 -0.7500 -0.4789 -0.2029 18770TIP3 OH212883 4.471 7.656 2.224 0.2443 -0.7859 1.0057 18770TIP3 H112884 4.431 7.577 2.259 -1.0541 -0.6784 -0.1459 18770TIP3 H212885 4.556 7.662 2.268 -0.0430 -2.2813 1.8184 18771TIP3 OH212886 10.237 4.012 3.795 0.1503 -0.7115 -0.3452 18771TIP3 H112887 10.210 4.003 3.704 -0.1403 1.9685 -0.6079 18771TIP3 H212888 10.208 4.099 3.820 2.2728 -0.4587 1.5931 18772TIP3 OH212889 8.653 3.808 10.165 0.8054 -0.4312 0.0837 18772TIP3 H112890 8.623 3.891 10.129 1.7600 0.6492 1.6671 18772TIP3 H212891 8.698 3.765 10.092 -2.3233 -1.0545 -1.6722 18773TIP3 OH212892 4.921 10.845 8.767 -0.6305 -0.7265 -0.1032 18773TIP3 H112893 4.946 10.880 8.681 -1.7451 2.7736 0.8376 18773TIP3 H212894 5.004 10.835 8.814 -0.1356 -1.1665 -1.0362 18774TIP3 OH212895 11.483 7.526 13.244 0.4115 0.1631 -0.0460 18774TIP3 H112896 11.445 7.604 13.284 -1.1556 -1.7720 2.6689 18774TIP3 H212897 11.577 7.543 13.243 0.0163 2.8828 -1.6818 18775TIP3 OH212898 3.811 0.371 2.643 0.2072 0.0266 0.5866 18775TIP3 H112899 3.804 0.443 2.581 -0.7737 -0.4073 0.1754 18775TIP3 H212900 3.721 0.342 2.656 0.4655 -0.3085 1.7244 18776TIP3 OH212901 5.038 7.377 1.473 -0.1578 -0.3160 -0.4284 18776TIP3 H112902 5.010 7.453 1.421 -1.2334 -0.5980 -0.2785 18776TIP3 H212903 4.959 7.349 1.520 1.1904 1.2731 3.1533 18777TIP3 OH212904 9.778 5.151 10.078 -0.1133 -0.2010 -0.1292 18777TIP3 H112905 9.780 5.143 10.173 -0.2270 -2.0505 -0.2515 18777TIP3 H212906 9.686 5.160 10.056 -0.3704 -2.3713 -0.1859 18778TIP3 OH212907 4.697 4.858 12.423 0.1661 -0.2674 0.0431 18778TIP3 H112908 4.603 4.858 12.440 -0.4516 2.1528 -2.4650 18778TIP3 H212909 4.738 4.869 12.509 -2.0085 1.2144 0.9639 18779TIP3 OH212910 3.820 0.739 13.410 0.1636 -0.6043 -0.3442 18779TIP3 H112911 3.810 0.789 13.490 -1.8971 -1.0927 -0.2411 18779TIP3 H212912 3.903 0.769 13.373 2.3732 -1.9578 3.0502 18780TIP3 OH212913 1.737 7.459 12.358 0.0173 -0.0740 0.9309 18780TIP3 H112914 1.778 7.385 12.403 -1.8769 -0.5669 1.9562 18780TIP3 H212915 1.647 7.431 12.342 0.1984 0.6619 -1.9330 18781TIP3 OH212916 8.618 1.594 1.098 0.4874 -0.1835 0.1705 18781TIP3 H112917 8.631 1.628 1.186 0.4097 2.7677 -0.8453 18781TIP3 H212918 8.532 1.626 1.072 -0.1929 -2.3591 -0.4622 18782TIP3 OH212919 3.444 1.306 2.712 0.1924 0.5218 -0.2323 18782TIP3 H112920 3.518 1.347 2.756 0.7851 -1.4902 0.7429 18782TIP3 H212921 3.414 1.238 2.773 0.6506 -1.9646 -2.5838 18783TIP3 OH212922 6.881 8.887 13.287 0.6839 0.4946 -0.3083 18783TIP3 H112923 6.975 8.868 13.296 0.5228 -0.7029 -0.9223 18783TIP3 H212924 6.872 8.918 13.196 0.8785 3.3809 0.5553 18784TIP3 OH212925 8.845 1.447 10.195 0.1223 0.2446 0.2476 18784TIP3 H112926 8.863 1.485 10.109 -0.8022 -1.7061 -0.8743 18784TIP3 H212927 8.804 1.363 10.176 -0.6157 -0.0067 2.6172 18785TIP3 OH212928 3.196 11.076 3.151 -0.3486 0.4245 0.3616 18785TIP3 H112929 3.230 10.987 3.162 -1.3377 0.2767 2.7247 18785TIP3 H212930 3.209 11.094 3.058 -1.5130 -2.8019 -0.5899 18786TIP3 OH212931 9.472 8.496 9.992 -0.5902 -0.6469 0.1827 18786TIP3 H112932 9.514 8.565 10.043 1.4255 -0.8816 -0.9999 18786TIP3 H212933 9.417 8.449 10.054 0.0036 0.4454 1.5880 18787TIP3 OH212934 3.994 9.766 3.132 -0.2605 0.0230 -1.0627 18787TIP3 H112935 3.901 9.747 3.121 -0.3677 0.9208 -1.8443 18787TIP3 H212936 4.037 9.680 3.128 -1.1939 -0.6238 1.3175 18788TIP3 OH212937 5.536 0.915 10.268 0.1329 0.4417 -0.3371 18788TIP3 H112938 5.531 0.904 10.173 3.5467 -0.6314 -0.5385 18788TIP3 H212939 5.567 0.830 10.300 -0.3017 0.9973 1.6763 18789TIP3 OH212940 2.012 4.756 2.650 0.0163 -0.2669 -0.1935 18789TIP3 H112941 2.088 4.814 2.652 -1.2414 1.5128 -1.2192 18789TIP3 H212942 2.030 4.696 2.578 0.3328 0.3164 -0.6076 18790TIP3 OH212943 2.324 0.380 13.616 -0.6127 -0.7533 -0.3910 18790TIP3 H112944 2.308 0.307 13.556 -0.4208 -0.8140 -0.3702 18790TIP3 H212945 2.260 0.369 13.686 0.2675 -1.6512 0.2931 18791TIP3 OH212946 3.267 3.249 3.160 -0.5760 0.1940 0.3850 18791TIP3 H112947 3.193 3.223 3.215 -1.6552 2.0004 -0.1324 18791TIP3 H212948 3.228 3.306 3.093 1.0094 -0.3135 -1.0382 18792TIP3 OH212949 2.334 4.649 1.046 0.2642 -0.2066 0.3166 18792TIP3 H112950 2.341 4.576 1.107 0.9891 -0.3722 0.0402 18792TIP3 H212951 2.402 4.711 1.074 -0.6976 0.6250 0.8915 18793TIP3 OH212952 9.311 2.379 1.150 0.0690 -0.2997 0.0786 18793TIP3 H112953 9.355 2.463 1.158 -1.1997 0.3684 0.3821 18793TIP3 H212954 9.219 2.401 1.131 -0.0038 -1.6385 -1.4225 18794TIP3 OH212955 3.935 10.488 2.108 -0.2440 -0.0619 -0.3563 18794TIP3 H112956 3.995 10.537 2.052 1.1429 -0.7020 0.5391 18794TIP3 H212957 3.984 10.412 2.137 -1.7041 -0.9509 -0.0924 18795TIP3 OH212958 1.518 1.826 12.003 0.2318 -0.1799 0.2769 18795TIP3 H112959 1.540 1.828 12.097 0.5107 -0.8538 0.2313 18795TIP3 H212960 1.602 1.830 11.959 0.1732 -1.1384 0.0732 18796TIP3 OH212961 4.057 11.563 2.751 -0.0516 0.3092 0.1767 18796TIP3 H112962 4.096 11.478 2.769 0.3715 0.4071 -0.2334 18796TIP3 H212963 4.129 11.625 2.765 -0.5919 0.6897 1.3608 18797TIP3 OH212964 2.935 2.609 11.032 -0.1596 0.3205 -0.7829 18797TIP3 H112965 2.889 2.684 10.995 0.1159 1.2187 0.6128 18797TIP3 H212966 3.023 2.613 10.994 0.0052 1.0135 -0.3461 18798TIP3 OH212967 7.032 3.758 0.479 0.1111 0.3411 0.3658 18798TIP3 H112968 7.037 3.853 0.484 0.1074 0.5652 -2.3468 18798TIP3 H212969 7.018 3.729 0.570 0.5999 2.8585 1.3048 18799TIP3 OH212970 11.216 3.585 9.938 0.9670 0.1222 0.2225 18799TIP3 H112971 11.247 3.672 9.914 -1.8827 0.8049 -1.5094 18799TIP3 H212972 11.167 3.598 10.019 -1.9123 0.8920 -1.4702 18800TIP3 OH212973 5.353 1.987 10.913 0.0055 -0.0104 0.1719 18800TIP3 H112974 5.373 2.055 10.978 0.8384 -0.2007 0.1352 18800TIP3 H212975 5.421 1.998 10.846 -1.0939 0.4537 -0.8877 18801TIP3 OH212976 1.833 7.012 0.725 0.0580 -0.4337 -0.2529 18801TIP3 H112977 1.762 6.996 0.787 0.2260 -0.4275 -0.0572 18801TIP3 H212978 1.797 6.985 0.641 -0.6573 0.8584 -0.3884 18802TIP3 OH212979 4.873 8.156 11.403 0.1480 0.0356 -0.0105 18802TIP3 H112980 4.902 8.183 11.490 0.3564 -0.3920 0.0576 18802TIP3 H212981 4.929 8.081 11.381 -1.9754 -1.9425 0.8567 18803TIP3 OH212982 5.024 1.861 1.092 0.2841 -0.1098 -0.1411 18803TIP3 H112983 5.093 1.881 1.156 -0.1019 -0.3877 0.3668 18803TIP3 H212984 5.068 1.806 1.027 -0.0058 -2.3309 1.4525 18804TIP3 OH212985 6.649 4.574 2.798 0.1641 0.0208 -0.1168 18804TIP3 H112986 6.711 4.618 2.740 0.3549 -0.0945 0.0005 18804TIP3 H212987 6.703 4.535 2.867 0.0551 -0.8175 -0.4853 18805TIP3 OH212988 5.718 3.911 0.451 -0.0776 1.1827 -0.2647 18805TIP3 H112989 5.810 3.924 0.474 0.4786 -0.3308 -1.4523 18805TIP3 H212990 5.670 3.969 0.510 1.6309 2.0066 0.3757 18806TIP3 OH212991 10.160 4.884 13.307 0.4391 0.0960 0.5063 18806TIP3 H112992 10.182 4.806 13.359 -2.1934 -0.5292 0.8251 18806TIP3 H212993 10.096 4.931 13.360 2.2320 2.7603 0.4824 18807TIP3 OH212994 6.587 11.172 12.426 0.6514 0.1379 1.5194 18807TIP3 H112995 6.576 11.106 12.494 2.7342 -2.9721 -0.8751 18807TIP3 H212996 6.507 11.166 12.374 0.3498 0.3642 1.9479 18808TIP3 OH212997 8.418 8.534 11.855 0.6341 0.1595 -0.8420 18808TIP3 H112998 8.384 8.552 11.942 2.6037 0.8094 -0.1690 18808TIP3 H212999 8.347 8.559 11.796 -0.9475 -0.8247 0.5481 18809TIP3 OH213000 8.147 8.337 3.479 -0.0775 -0.1699 0.0390 18809TIP3 H113001 8.190 8.422 3.488 -0.4479 -0.1053 1.4329 18809TIP3 H213002 8.212 8.273 3.508 0.6954 -0.5550 -2.2763 18810TIP3 OH213003 8.626 11.085 10.213 -0.1808 -0.2448 0.2596 18810TIP3 H113004 8.621 11.078 10.117 0.0289 -1.0938 0.2994 18810TIP3 H213005 8.661 11.000 10.241 0.8841 0.4198 1.0074 18811TIP3 OH213006 10.404 0.066 10.878 -0.1319 0.3143 0.0128 18811TIP3 H113007 10.451 0.126 10.821 0.9035 -0.6103 -0.1443 18811TIP3 H213008 10.369 -0.001 10.819 1.8407 -1.2379 0.4968 18812TIP3 OH213009 10.925 3.044 0.643 -0.2158 -0.5834 0.0150 18812TIP3 H113010 10.889 3.126 0.678 -0.3373 -0.2452 -0.8900 18812TIP3 H213011 10.884 2.976 0.697 -2.2917 -0.2232 -0.9788 18813TIP3 OH213012 0.170 11.531 13.098 -0.0060 0.3892 -0.3592 18813TIP3 H113013 0.210 11.476 13.166 2.3764 0.6832 -1.4245 18813TIP3 H213014 0.172 11.476 13.020 -3.7156 -0.3561 -0.0878 18814TIP3 OH213015 1.410 5.972 11.680 0.4465 -0.4951 -0.5105 18814TIP3 H113016 1.387 5.884 11.651 1.4430 -0.6933 -0.7650 18814TIP3 H213017 1.429 6.019 11.599 0.3395 -0.1734 -0.3497 18815TIP3 OH213018 8.020 11.066 12.020 0.0744 -0.2897 0.0252 18815TIP3 H113019 8.066 11.121 12.084 1.3644 0.3405 -1.3667 18815TIP3 H213020 7.947 11.120 11.991 -0.0402 -0.2521 0.3833 18816TIP3 OH213021 10.901 8.119 2.804 0.3393 -0.0912 -0.5883 18816TIP3 H113022 10.942 8.034 2.793 -0.9243 -0.7856 -0.0829 18816TIP3 H213023 10.896 8.155 2.715 -1.3907 -1.6423 -1.1718 18817TIP3 OH213024 7.533 4.832 4.278 0.1756 -0.2115 -0.0300 18817TIP3 H113025 7.521 4.797 4.190 2.4992 -0.4086 -0.3269 18817TIP3 H213026 7.568 4.758 4.329 -1.1681 -0.1181 1.1097 18818TIP3 OH213027 0.719 11.308 1.345 -0.3761 0.6241 0.0291 18818TIP3 H113028 0.728 11.365 1.269 0.9108 -0.2663 -0.5272 18818TIP3 H213029 0.808 11.303 1.382 0.4696 -3.6983 -1.9810 18819TIP3 OH213030 0.974 7.582 2.033 -0.9547 -0.2995 -0.1815 18819TIP3 H113031 0.887 7.542 2.029 -0.9622 -0.5600 1.7252 18819TIP3 H213032 1.013 7.563 1.948 -2.5244 -0.6941 -0.8577 18820TIP3 OH213033 7.357 9.969 9.659 -0.5326 -0.5309 0.2560 18820TIP3 H113034 7.341 10.059 9.687 -0.7841 -0.8235 1.0789 18820TIP3 H213035 7.366 9.919 9.740 3.0228 -0.7229 -0.0895 18821TIP3 OH213036 9.854 3.138 4.331 0.2982 -0.1454 -0.3948 18821TIP3 H113037 9.760 3.153 4.330 0.2510 -0.4255 -0.1248 18821TIP3 H213038 9.892 3.225 4.347 -0.0240 -0.5240 3.2079 18822TIP3 OH213039 7.629 7.970 0.277 -0.8420 0.5868 0.2872 18822TIP3 H113040 7.665 7.925 0.201 -2.6956 -1.5697 0.6063 18822TIP3 H213041 7.535 7.976 0.260 -1.1363 1.1378 1.8913 18823TIP3 OH213042 5.020 8.086 10.964 -0.6607 0.2195 0.7377 18823TIP3 H113043 4.990 8.002 10.999 1.6364 -1.0373 -0.0632 18823TIP3 H213044 5.044 8.137 11.041 1.3855 -1.3262 1.2264 18824TIP3 OH213045 3.814 10.174 13.372 0.0161 -0.1317 -0.5461 18824TIP3 H113046 3.732 10.166 13.422 0.1838 -0.7840 -0.3662 18824TIP3 H213047 3.822 10.090 13.326 0.7821 -0.2173 -0.2619 18825TIP3 OH213048 3.268 9.412 2.358 -0.3155 0.5567 0.4608 18825TIP3 H113049 3.350 9.378 2.391 -0.4210 0.5195 0.6847 18825TIP3 H213050 3.219 9.438 2.436 -0.7328 0.0892 0.3617 18826TIP3 OH213051 3.947 5.585 2.805 0.7901 0.0535 0.0162 18826TIP3 H113052 3.858 5.594 2.838 1.2526 0.6463 1.1616 18826TIP3 H213053 3.983 5.509 2.852 2.2524 2.3318 2.8983 18827TIP3 OH213054 11.099 4.459 12.319 0.1766 -0.0188 0.3840 18827TIP3 H113055 11.046 4.400 12.373 -0.1085 0.5815 0.7634 18827TIP3 H213056 11.036 4.500 12.259 0.2891 0.3169 0.4940 18828TIP3 OH213057 0.665 4.772 13.174 0.3293 0.3741 0.3418 18828TIP3 H113058 0.739 4.794 13.118 -1.4464 2.1600 -1.4242 18828TIP3 H213059 0.650 4.851 13.227 -2.6835 1.6618 -2.1551 18829TIP3 OH213060 9.024 1.139 1.983 -0.1239 0.2975 0.0441 18829TIP3 H113061 9.022 1.226 2.024 -0.6975 1.6253 -2.5491 18829TIP3 H213062 8.969 1.148 1.905 2.1322 -1.4906 -1.9397 18830TIP3 OH213063 1.953 3.432 10.476 0.0939 0.2910 -0.5152 18830TIP3 H113064 1.969 3.468 10.563 0.2653 -0.1159 -0.3803 18830TIP3 H213065 1.869 3.470 10.450 0.1036 0.5133 -0.2262 18831TIP3 OH213066 11.080 1.742 0.849 -0.6355 0.0915 0.6671 18831TIP3 H113067 11.086 1.693 0.767 -0.2945 0.0936 0.6866 18831TIP3 H213068 11.096 1.677 0.917 0.9285 0.4075 0.6466 18832TIP3 OH213069 1.917 9.056 12.127 -0.1965 -0.2968 0.0182 18832TIP3 H113070 1.994 9.111 12.141 0.8065 -1.5071 -0.4856 18832TIP3 H213071 1.901 9.015 12.213 -0.8972 0.6925 0.3726 18833TIP3 OH213072 2.229 3.125 4.652 0.2918 0.0276 -0.3205 18833TIP3 H113073 2.322 3.146 4.659 0.2410 0.8225 -1.5529 18833TIP3 H213074 2.221 3.035 4.683 1.2912 0.2953 0.7807 18834TIP3 OH213075 3.615 0.629 11.494 -0.5037 0.1171 -0.7063 18834TIP3 H113076 3.653 0.712 11.523 1.0582 -0.8901 0.2051 18834TIP3 H213077 3.535 0.655 11.447 -1.1570 2.0214 1.2873 18835TIP3 OH213078 9.751 4.472 11.596 0.4483 -0.1934 0.0964 18835TIP3 H113079 9.845 4.458 11.606 0.8997 2.0668 -0.5209 18835TIP3 H213080 9.732 4.440 11.508 0.6865 -0.3189 0.0875 18836TIP3 OH213081 0.024 6.559 11.075 0.0038 -0.1601 -0.3802 18836TIP3 H113082 0.088 6.588 11.010 0.0694 1.2590 0.2732 18836TIP3 H213083 0.001 6.639 11.123 -1.6320 -0.7912 -0.0510 18837TIP3 OH213084 0.446 6.685 4.380 0.1359 0.4457 -0.0577 18837TIP3 H113085 0.390 6.609 4.395 0.7930 -0.1118 -0.4076 18837TIP3 H213086 0.518 6.652 4.327 0.0356 1.4721 -0.8660 18838TIP3 OH213087 0.278 8.170 4.166 -0.0236 0.3992 -0.9247 18838TIP3 H113088 0.316 8.096 4.212 -0.2394 1.4435 1.0317 18838TIP3 H213089 0.187 8.174 4.196 0.7900 3.3400 1.6803 18839TIP3 OH213090 4.709 4.487 0.630 -0.3318 -0.7768 0.0099 18839TIP3 H113091 4.655 4.531 0.564 -1.2207 0.1428 1.3142 18839TIP3 H213092 4.782 4.547 0.645 0.3699 -1.4044 -0.7598 18840TIP3 OH213093 4.524 0.074 10.623 -0.3835 -0.2477 -0.2208 18840TIP3 H113094 4.606 0.059 10.577 -1.3606 -1.3348 -1.6944 18840TIP3 H213095 4.543 0.051 10.714 1.2524 0.7560 -0.2641 18841TIP3 OH213096 7.286 9.231 12.710 0.4385 0.8510 0.8824 18841TIP3 H113097 7.311 9.157 12.764 0.5064 1.1450 1.2603 18841TIP3 H213098 7.265 9.301 12.773 -0.6567 0.8330 0.5662 18842TIP3 OH213099 1.769 10.129 5.222 -0.2445 -0.6596 0.7600 18842TIP3 H113100 1.753 10.190 5.294 2.0596 1.7746 -0.6300 18842TIP3 H213101 1.724 10.169 5.147 -0.7549 -2.0029 0.3299 18843TIP3 OH213102 8.670 4.466 12.637 0.3612 -0.1451 0.3712 18843TIP3 H113103 8.762 4.438 12.631 0.1914 -0.6700 0.0951 18843TIP3 H213104 8.669 4.553 12.597 0.5383 -0.6264 -0.7141 18844TIP3 OH213105 5.130 2.748 1.531 -0.0961 -0.0207 0.3382 18844TIP3 H113106 5.100 2.800 1.605 0.4674 0.0721 0.5037 18844TIP3 H213107 5.050 2.712 1.493 -0.6950 2.2690 -0.7708 18845TIP3 OH213108 7.812 4.666 10.628 -0.5468 -0.3850 0.2949 18845TIP3 H113109 7.891 4.700 10.586 -1.1533 0.0454 -0.5439 18845TIP3 H213110 7.843 4.620 10.706 0.5465 -0.4933 -0.1920 18846TIP3 OH213111 3.558 7.285 11.047 -0.1009 0.0619 -0.2104 18846TIP3 H113112 3.524 7.256 11.132 0.7925 1.7342 0.7574 18846TIP3 H213113 3.564 7.204 10.995 -0.7545 -0.9779 1.2592 18847TIP3 OH213114 3.318 2.822 12.632 -0.3378 0.0295 0.4206 18847TIP3 H113115 3.380 2.766 12.678 -1.1652 0.4146 2.0802 18847TIP3 H213116 3.279 2.766 12.565 1.5898 -0.2761 -0.5208 18848TIP3 OH213117 8.319 9.280 12.237 0.3469 -1.1924 0.1113 18848TIP3 H113118 8.245 9.340 12.249 -0.7835 -1.6082 -3.6087 18848TIP3 H213119 8.389 9.317 12.290 -1.5587 0.9994 1.2833 18849TIP3 OH213120 4.203 0.776 4.145 0.0872 -0.3859 -0.8688 18849TIP3 H113121 4.122 0.744 4.106 -1.1177 0.6817 0.6443 18849TIP3 H213122 4.226 0.711 4.211 -0.5748 0.2083 -0.0334 18850TIP3 OH213123 3.754 1.903 10.086 0.0445 -0.2791 0.6499 18850TIP3 H113124 3.678 1.907 10.028 2.0117 -0.7156 -2.2263 18850TIP3 H213125 3.795 1.989 10.076 0.4147 -0.3592 1.4495 18851TIP3 OH213126 1.634 7.369 0.777 0.7930 0.3557 0.1278 18851TIP3 H113127 1.563 7.413 0.731 0.9408 1.0698 0.5678 18851TIP3 H213128 1.628 7.401 0.867 1.0443 -0.3601 0.4051 18852TIP3 OH213129 10.212 6.606 2.114 -0.6869 0.0039 0.2753 18852TIP3 H113130 10.216 6.516 2.147 -0.2558 0.1178 0.5398 18852TIP3 H213131 10.225 6.661 2.192 0.4719 0.2745 -0.0957 18853TIP3 OH213132 10.373 7.622 10.749 0.6038 -0.2927 0.0856 18853TIP3 H113133 10.444 7.641 10.688 0.1769 1.0810 -0.0260 18853TIP3 H213134 10.293 7.647 10.702 0.1720 -0.3590 0.7594 18854TIP3 OH213135 11.357 9.932 12.953 0.3405 -0.6432 -0.5847 18854TIP3 H113136 11.296 9.895 12.889 2.7922 -1.3255 -2.7209 18854TIP3 H213137 11.400 9.856 12.991 -0.4392 -0.1918 1.2847 18855TIP3 OH213138 5.001 4.736 10.513 -0.3605 0.1578 -0.4413 18855TIP3 H113139 5.058 4.796 10.464 0.3219 0.1449 0.3121 18855TIP3 H213140 5.033 4.649 10.490 -0.5442 0.1248 -0.5715 18856TIP3 OH213141 7.878 1.504 11.779 0.7339 -0.1741 0.3509 18856TIP3 H113142 7.843 1.494 11.690 -0.3340 -1.7366 0.9162 18856TIP3 H213143 7.971 1.484 11.770 0.5193 -0.9386 -0.3278 18857TIP3 OH213144 2.613 4.469 3.212 0.5212 0.2018 0.2208 18857TIP3 H113145 2.650 4.551 3.180 -0.6304 0.5678 -0.2184 18857TIP3 H213146 2.619 4.476 3.308 0.8473 0.5889 0.1776 18858TIP3 OH213147 11.058 8.160 0.825 0.2734 0.5591 0.4264 18858TIP3 H113148 11.068 8.186 0.733 -1.2669 0.0260 0.0821 18858TIP3 H213149 11.004 8.229 0.864 0.1887 0.3307 0.7180 18859TIP3 OH213150 10.534 11.318 12.570 -0.0221 -0.2288 -0.1901 18859TIP3 H113151 10.535 11.222 12.568 -0.9597 -0.2451 -1.0026 18859TIP3 H213152 10.468 11.342 12.504 -2.8306 0.8757 2.7466 18860TIP3 OH213153 11.259 1.779 4.117 0.3861 -0.1433 -0.5441 18860TIP3 H113154 11.316 1.721 4.066 0.5026 -1.4163 0.9333 18860TIP3 H213155 11.302 1.784 4.203 -2.0716 -1.8895 0.9384 18861TIP3 OH213156 8.409 3.570 1.779 0.1179 0.1821 0.1840 18861TIP3 H113157 8.461 3.609 1.709 -1.1658 -0.3116 -1.0934 18861TIP3 H213158 8.472 3.553 1.849 1.5598 0.1512 -1.0706 18862TIP3 OH213159 5.977 7.858 0.409 0.1487 0.0724 -0.2959 18862TIP3 H113160 5.938 7.796 0.347 1.2838 -1.1027 0.0988 18862TIP3 H213161 6.069 7.861 0.384 0.2327 1.1240 0.1075 18863TIP3 OH213162 9.312 2.458 0.093 -0.1590 0.2720 -0.1938 18863TIP3 H113163 9.371 2.444 0.167 0.3180 2.5735 -0.0393 18863TIP3 H213164 9.370 2.482 0.020 -0.8022 3.9224 0.3044 18864TIP3 OH213165 2.520 6.880 10.994 0.2247 -0.4506 -0.1696 18864TIP3 H113166 2.549 6.848 11.079 -0.7578 1.3903 0.9413 18864TIP3 H213167 2.438 6.926 11.013 1.4324 2.5817 -1.5297 18865TIP3 OH213168 11.594 2.855 12.732 0.4279 0.2785 0.0987 18865TIP3 H113169 11.607 2.766 12.764 2.8267 -0.0244 -1.4679 18865TIP3 H213170 11.509 2.853 12.688 1.1047 -1.6786 -1.2397 18866TIP3 OH213171 9.781 3.810 0.599 0.3775 0.5707 0.1922 18866TIP3 H113172 9.734 3.797 0.681 -0.6638 0.7089 -0.3610 18866TIP3 H213173 9.869 3.836 0.625 0.4845 -0.8010 1.2613 18867TIP3 OH213174 0.289 8.303 1.835 -0.1623 -0.3664 -0.4095 18867TIP3 H113175 0.224 8.233 1.845 0.8716 -1.3910 -0.7106 18867TIP3 H213176 0.336 8.304 1.918 -0.3691 0.1894 -0.2932 18868TIP3 OH213177 8.480 4.339 9.400 0.0548 -0.2700 -0.3602 18868TIP3 H113178 8.399 4.391 9.399 0.8086 0.9738 -2.4039 18868TIP3 H213179 8.463 4.268 9.337 0.1844 -0.6740 0.0508 18869TIP3 OH213180 2.616 2.576 0.081 0.1464 0.2470 -0.2631 18869TIP3 H113181 2.703 2.569 0.040 1.1671 -2.5497 2.0115 18869TIP3 H213182 2.566 2.504 0.043 0.0646 -0.3921 1.0101 18870TIP3 OH213183 2.231 8.306 9.619 -0.0011 0.2889 -0.1003 18870TIP3 H113184 2.194 8.395 9.619 2.6196 1.5063 1.5576 18870TIP3 H213185 2.188 8.263 9.693 -0.5268 0.5279 -0.2596 18871TIP3 OH213186 4.327 3.293 10.584 0.2577 -0.0707 0.0899 18871TIP3 H113187 4.390 3.365 10.585 2.3589 -1.7712 0.1068 18871TIP3 H213188 4.319 3.266 10.675 -0.0065 -0.2539 0.0140 18872TIP3 OH213189 0.282 3.831 12.430 0.4747 0.4026 -0.1428 18872TIP3 H113190 0.262 3.752 12.380 -1.3021 0.3061 0.6334 18872TIP3 H213191 0.310 3.895 12.364 -0.0468 -0.2680 -1.0450 18873TIP3 OH213192 8.019 0.878 2.657 0.4342 0.2770 0.1487 18873TIP3 H113193 8.110 0.904 2.647 0.6651 -1.1337 -2.0019 18873TIP3 H213194 7.990 0.856 2.568 -1.6133 -0.5347 0.9481 18874TIP3 OH213195 4.596 3.366 13.594 0.6247 -0.1009 -0.2850 18874TIP3 H113196 4.516 3.313 13.598 0.3686 0.3265 0.9198 18874TIP3 H213197 4.614 3.389 13.686 2.2028 -0.2852 -0.5215 18875TIP3 OH213198 2.734 0.998 10.916 -0.3466 -0.3462 0.3868 18875TIP3 H113199 2.740 1.087 10.882 -3.0741 -0.5449 -0.9473 18875TIP3 H213200 2.669 0.956 10.860 0.4302 -3.0289 1.3434 18876TIP3 OH213201 9.609 2.008 11.055 0.2202 -0.3580 0.2404 18876TIP3 H113202 9.614 2.049 10.969 -2.8285 0.6546 0.4455 18876TIP3 H213203 9.688 2.039 11.100 1.6177 -0.5143 -1.9718 18877TIP3 OH213204 9.817 1.336 1.695 1.0861 -0.1088 -0.1643 18877TIP3 H113205 9.809 1.245 1.665 -0.3559 -0.2897 0.6512 18877TIP3 H213206 9.777 1.336 1.782 -0.5485 1.6340 -0.8328 18878TIP3 OH213207 5.603 6.691 3.868 -0.0525 -0.3918 -0.2340 18878TIP3 H113208 5.665 6.763 3.880 -0.8517 0.1229 1.0934 18878TIP3 H213209 5.656 6.619 3.835 1.6846 -0.5553 2.5385 18879TIP3 OH213210 10.306 4.133 11.325 -0.5671 -0.0888 0.2238 18879TIP3 H113211 10.373 4.156 11.260 -1.2777 1.6748 0.0758 18879TIP3 H213212 10.339 4.052 11.365 0.9680 -0.0103 -0.7869 18880TIP3 OH213213 2.413 3.311 4.905 0.2396 0.3932 0.4337 18880TIP3 H113214 2.409 3.234 4.849 0.3012 0.3199 0.5293 18880TIP3 H213215 2.430 3.276 4.993 1.5421 0.5916 0.2762 18881TIP3 OH213216 3.321 1.797 12.766 0.6362 -0.0246 0.1310 18881TIP3 H113217 3.415 1.782 12.773 0.3186 -1.4298 2.6284 18881TIP3 H213218 3.301 1.783 12.673 2.3972 -3.0673 0.0767 18882TIP3 OH213219 7.261 4.856 3.091 0.0947 0.0409 -0.7959 18882TIP3 H113220 7.208 4.791 3.044 -1.0234 0.2721 0.0887 18882TIP3 H213221 7.335 4.805 3.126 -2.0176 -1.4175 1.9927 18883TIP3 OH213222 10.093 2.956 11.274 0.0477 0.0602 -0.4796 18883TIP3 H113223 10.007 2.917 11.260 0.4903 -0.3886 -2.1548 18883TIP3 H213224 10.141 2.890 11.325 -0.9446 0.8329 1.5546 18884TIP3 OH213225 3.960 8.475 10.214 0.3073 -0.2460 -0.0017 18884TIP3 H113226 3.968 8.387 10.251 0.4999 -0.0855 0.3478 18884TIP3 H213227 3.929 8.461 10.125 -1.9939 -0.5766 0.7828 18885TIP3 OH213228 3.317 4.204 0.241 0.5455 -0.5415 -0.5734 18885TIP3 H113229 3.285 4.114 0.245 1.7603 -0.9869 -0.6287 18885TIP3 H213230 3.347 4.223 0.330 -1.0272 0.3392 -0.1770 18886TIP3 OH213231 5.828 7.629 3.929 0.2513 0.4347 -0.5986 18886TIP3 H113232 5.775 7.709 3.934 -0.3608 -0.0069 3.3649 18886TIP3 H213233 5.892 7.647 3.861 -1.1504 3.4624 -1.2871 18887TIP3 OH213234 8.311 0.255 11.833 0.3900 0.4671 -0.2508 18887TIP3 H113235 8.280 0.221 11.749 1.9883 0.3600 -0.8293 18887TIP3 H213236 8.231 0.272 11.883 -0.6088 0.7839 -1.8824 18888TIP3 OH213237 4.013 4.561 5.327 -0.4914 0.2128 -0.3281 18888TIP3 H113238 4.097 4.585 5.287 -1.1569 3.4102 -0.1451 18888TIP3 H213239 3.956 4.541 5.253 -0.0720 -0.0191 -0.5912 18889TIP3 OH213240 1.653 6.420 12.775 0.1127 0.3806 -0.3923 18889TIP3 H113241 1.567 6.378 12.772 1.7026 -3.3021 -0.9237 18889TIP3 H213242 1.687 6.413 12.686 0.1497 4.0264 -0.8137 18890TIP3 OH213243 6.855 3.875 13.324 0.3874 -0.1822 0.3602 18890TIP3 H113244 6.930 3.930 13.345 -0.5423 1.0296 0.5553 18890TIP3 H213245 6.846 3.882 13.229 0.3605 -0.1264 0.3672 18891TIP3 OH213246 5.905 3.970 3.296 0.6207 0.3919 -0.7038 18891TIP3 H113247 5.890 4.053 3.342 -0.2442 -0.1505 0.0190 18891TIP3 H213248 5.930 3.996 3.207 1.3815 1.4445 -0.2024 18892TIP3 OH213249 3.012 8.807 12.692 -0.0479 0.3764 0.8308 18892TIP3 H113250 2.952 8.874 12.661 -1.0272 -1.6404 -2.0310 18892TIP3 H213251 3.000 8.807 12.787 -2.7503 1.7586 0.6011 18893TIP3 OH213252 9.136 2.407 1.820 0.2926 -0.4726 0.1227 18893TIP3 H113253 9.090 2.383 1.740 -0.9034 3.8960 -0.7446 18893TIP3 H213254 9.070 2.398 1.889 0.8570 -2.6644 0.4489 18894TIP3 OH213255 6.670 7.783 3.906 0.1086 -0.3829 0.3599 18894TIP3 H113256 6.678 7.687 3.902 2.4388 -0.2124 -0.3310 18894TIP3 H213257 6.758 7.814 3.926 -0.4875 1.6570 0.0642 18895TIP3 OH213258 0.062 2.763 3.650 -0.1534 -0.3347 -0.1840 18895TIP3 H113259 0.064 2.788 3.742 1.0048 0.2175 -0.3443 18895TIP3 H213260 -0.025 2.789 3.620 -0.6662 -0.8334 0.8261 18896TIP3 OH213261 10.732 5.469 1.435 -0.3532 -0.6528 -0.5795 18896TIP3 H113262 10.669 5.421 1.382 -2.0121 0.5244 0.2609 18896TIP3 H213263 10.738 5.555 1.395 -1.1406 0.0423 0.7235 18897TIP3 OH213264 1.408 10.583 9.719 0.0171 0.4846 0.3274 18897TIP3 H113265 1.474 10.648 9.696 -0.4860 1.1019 0.6172 18897TIP3 H213266 1.456 10.500 9.719 1.2118 1.1093 2.1721 18898TIP3 OH213267 8.179 5.419 3.857 0.0272 -0.7479 -0.1391 18898TIP3 H113268 8.194 5.497 3.804 -0.2539 -0.6407 -0.0590 18898TIP3 H213269 8.162 5.453 3.945 2.7061 -0.9698 0.5738 18899TIP3 OH213270 2.884 1.044 2.794 0.1282 -0.3514 -0.0900 18899TIP3 H113271 2.806 1.021 2.742 -0.0377 0.7770 -0.3601 18899TIP3 H213272 2.955 1.046 2.731 0.6173 -2.4276 0.3248 18900TIP3 OH213273 1.601 5.494 9.110 0.1069 -0.1132 -0.3562 18900TIP3 H113274 1.549 5.511 9.188 1.4221 -0.0175 0.5240 18900TIP3 H213275 1.689 5.523 9.132 0.5724 -0.3178 -1.7888 18901TIP3 OH213276 9.484 4.671 10.306 0.2403 -0.5931 -0.4528 18901TIP3 H113277 9.563 4.718 10.278 -0.1181 -0.9014 -2.0695 18901TIP3 H213278 9.441 4.644 10.225 -1.1454 -1.1002 0.3996 18902TIP3 OH213279 5.379 1.619 10.921 0.2826 -0.3804 0.0837 18902TIP3 H113280 5.295 1.657 10.947 0.3216 -0.2619 0.0388 18902TIP3 H213281 5.442 1.690 10.935 0.0914 0.2008 -1.7750 18903TIP3 OH213282 3.322 0.221 0.350 0.4611 -0.0821 0.0733 18903TIP3 H113283 3.294 0.158 0.283 -0.5185 0.9118 -0.4846 18903TIP3 H213284 3.373 0.285 0.302 0.5963 0.1044 0.4628 18904TIP3 OH213285 0.152 2.696 10.948 0.2123 -0.7392 -0.4512 18904TIP3 H113286 0.072 2.658 10.983 0.2175 -0.0786 0.3264 18904TIP3 H213287 0.140 2.696 10.853 -0.7650 -0.5448 -0.3406 18905TIP3 OH213288 11.531 10.280 3.537 0.4145 -0.0237 0.0938 18905TIP3 H113289 11.480 10.360 3.525 -0.4520 -0.2230 2.1522 18905TIP3 H213290 11.466 10.210 3.540 0.8712 -0.4206 1.5222 18906TIP3 OH213291 3.507 0.197 10.854 -0.0145 -0.5414 -0.3852 18906TIP3 H113292 3.581 0.211 10.795 -0.9120 -1.1053 -1.6967 18906TIP3 H213293 3.486 0.104 10.844 -0.4014 -0.5706 0.5892 18907TIP3 OH213294 7.896 5.922 9.263 0.9063 0.2950 0.6032 18907TIP3 H113295 7.864 5.896 9.177 0.3300 -0.9991 1.1917 18907TIP3 H213296 7.819 5.919 9.320 1.4417 0.2747 1.3541 18908TIP3 OH213297 5.988 0.319 1.077 0.6381 0.3201 0.5564 18908TIP3 H113298 5.948 0.298 0.992 -3.1435 0.9555 1.9459 18908TIP3 H213299 6.012 0.234 1.114 0.0336 -0.2003 -0.2015 18909TIP3 OH213300 10.771 11.000 10.825 0.0971 -0.3468 0.1054 18909TIP3 H113301 10.767 11.085 10.869 1.5710 0.9260 -2.0347 18909TIP3 H213302 10.695 10.999 10.767 0.7470 0.1064 -0.7853 18910TIP3 OH213303 11.524 0.306 3.332 -0.1418 0.3254 0.4565 18910TIP3 H113304 11.559 0.284 3.246 -1.1706 2.0732 -0.4831 18910TIP3 H213305 11.565 0.244 3.392 1.0307 -0.5820 -1.2070 18911TIP3 OH213306 2.962 6.931 1.218 0.2274 0.4660 0.1902 18911TIP3 H113307 2.885 6.949 1.271 0.1255 1.8851 -0.3834 18911TIP3 H213308 2.927 6.912 1.131 0.5100 1.6662 -0.2106 18912TIP3 OH213309 2.629 3.284 2.109 0.3457 -0.3304 0.3668 18912TIP3 H113310 2.533 3.285 2.110 0.3046 -0.5660 -1.1766 18912TIP3 H213311 2.653 3.203 2.153 -0.1717 -0.5267 0.2891 18913TIP3 OH213312 1.594 6.665 4.226 0.1519 -0.0564 -0.2649 18913TIP3 H113313 1.578 6.576 4.259 1.0201 -0.3702 -0.6373 18913TIP3 H213314 1.512 6.712 4.241 -0.9053 -1.3747 -1.5426 18914TIP3 OH213315 7.974 3.757 1.826 -0.2568 -0.7146 -0.6902 18914TIP3 H113316 7.881 3.758 1.850 0.5351 1.0137 3.0699 18914TIP3 H213317 7.979 3.813 1.748 -2.3926 -1.6751 -1.6243 18915TIP3 OH213318 2.528 2.064 3.287 0.4539 -0.3113 0.1447 18915TIP3 H113319 2.582 2.019 3.352 2.1107 -0.5879 -1.3467 18915TIP3 H213320 2.486 2.135 3.336 0.9520 -1.0323 1.6785 18916TIP3 OH213321 11.463 0.885 0.874 0.3612 -0.2168 -0.2876 18916TIP3 H113322 11.538 0.936 0.844 1.7344 -1.4885 0.8268 18916TIP3 H213323 11.501 0.816 0.929 -1.7521 0.1456 1.7988 18917TIP3 OH213324 3.341 1.610 9.041 -0.1927 -0.6435 0.2562 18917TIP3 H113325 3.401 1.682 9.022 -0.0999 -0.7455 0.1639 18917TIP3 H213326 3.290 1.598 8.961 0.6772 -1.5344 -0.1837 18918TIP3 OH213327 1.794 8.487 0.339 0.2730 -0.0083 -0.1561 18918TIP3 H113328 1.826 8.445 0.259 0.3042 0.9550 -0.6671 18918TIP3 H213329 1.874 8.511 0.386 0.2520 -0.9852 0.3972 18919TIP3 OH213330 1.499 6.003 1.959 0.6891 0.2856 -0.3778 18919TIP3 H113331 1.542 6.016 2.043 -0.3078 -0.3580 0.2624 18919TIP3 H213332 1.528 5.917 1.930 0.9045 0.4375 -0.6189 18920TIP3 OH213333 8.148 2.307 1.051 -0.1569 -0.1572 0.3217 18920TIP3 H113334 8.101 2.237 1.006 -1.1847 -0.5804 1.9320 18920TIP3 H213335 8.231 2.315 1.005 -0.9922 -0.7955 -1.3651 18921TIP3 OH213336 9.665 0.404 0.136 -0.0371 0.3875 0.0474 18921TIP3 H113337 9.652 0.430 0.045 0.6120 0.4034 -0.0485 18921TIP3 H213338 9.692 0.485 0.180 0.7371 0.1512 0.0185 18922TIP3 OH213339 4.048 3.824 0.577 0.4162 -0.2664 0.1600 18922TIP3 H113340 4.055 3.786 0.490 1.6626 0.0878 0.0756 18922TIP3 H213341 3.974 3.884 0.572 -1.2883 -2.2923 0.1781 18923TIP3 OH213342 8.833 4.553 5.385 -0.7368 0.1552 -0.3329 18923TIP3 H113343 8.738 4.543 5.384 -0.7279 0.0332 -0.0476 18923TIP3 H213344 8.865 4.476 5.338 -0.8283 0.8833 -1.6322 18924TIP3 OH213345 5.617 2.035 10.760 0.1690 -0.3140 -0.3441 18924TIP3 H113346 5.667 2.052 10.840 0.2336 0.6373 -0.5829 18924TIP3 H213347 5.661 1.959 10.721 0.6389 -0.2795 0.0995 18925TIP3 OH213348 1.766 6.061 11.763 0.3679 0.1109 0.6361 18925TIP3 H113349 1.738 5.974 11.734 0.3324 0.3604 -0.0939 18925TIP3 H213350 1.857 6.049 11.789 0.5551 -0.0161 -0.0603 18926TIP3 OH213351 0.741 2.054 2.215 -0.0397 0.2394 -0.4502 18926TIP3 H113352 0.808 1.990 2.192 -0.5111 -0.0473 -1.0551 18926TIP3 H213353 0.758 2.075 2.307 -0.1681 -1.1188 -0.0942 18927TIP3 OH213354 10.884 9.341 12.035 0.8816 -0.6809 0.0694 18927TIP3 H113355 10.790 9.326 12.024 0.8241 -0.5160 0.3194 18927TIP3 H213356 10.919 9.257 12.064 0.5512 -0.3405 1.5438 18928TIP3 OH213357 8.946 3.721 8.759 -0.6670 0.0943 0.0405 18928TIP3 H113358 8.875 3.657 8.759 -1.6621 1.1446 0.5866 18928TIP3 H213359 8.975 3.726 8.668 -2.2738 0.6650 -0.4765 18929TIP3 OH213360 8.353 0.456 9.651 -0.0433 0.1047 -0.4891 18929TIP3 H113361 8.349 0.528 9.715 3.3337 0.9425 -1.0099 18929TIP3 H213362 8.302 0.487 9.577 0.7649 1.7322 -0.4228 18930TIP3 OH213363 2.758 1.273 12.726 0.5708 0.3319 -0.2958 18930TIP3 H113364 2.843 1.281 12.683 0.3311 0.8860 -0.6928 18930TIP3 H213365 2.732 1.364 12.744 -0.4600 0.2539 -1.2469 18931TIP3 OH213366 7.924 5.051 9.907 -0.2302 0.2659 0.8158 18931TIP3 H113367 7.981 4.979 9.883 -1.4018 -1.0873 1.9510 18931TIP3 H213368 7.836 5.020 9.885 -0.7846 1.2363 1.5979 18932TIP3 OH213369 0.640 3.992 2.908 0.4785 0.0034 0.3016 18932TIP3 H113370 0.634 3.908 2.955 -0.5763 -0.0411 0.1176 18932TIP3 H213371 0.645 3.967 2.816 0.3130 0.1365 0.2557 18933TIP3 OH213372 6.234 3.672 9.831 -0.0407 -0.2706 -0.2573 18933TIP3 H113373 6.147 3.639 9.854 -0.9314 0.9239 -1.7415 18933TIP3 H213374 6.232 3.765 9.856 1.1539 -0.4344 0.5503 18934TIP3 OH213375 2.804 1.717 11.133 -0.2968 0.0441 0.6959 18934TIP3 H113376 2.800 1.647 11.068 -1.3881 -0.3429 1.1653 18934TIP3 H213377 2.852 1.679 11.206 -1.3998 -0.4441 1.1937 18935TIP3 OH213378 8.948 10.427 12.123 -0.2414 -0.2473 0.2036 18935TIP3 H113379 8.999 10.445 12.203 0.6163 0.4615 -0.4825 18935TIP3 H213380 8.939 10.513 12.081 0.6040 -0.8181 -1.2080 18936TIP3 OH213381 6.108 3.690 4.281 -0.5167 -0.0281 -0.2411 18936TIP3 H113382 6.065 3.635 4.216 -0.8051 0.1411 -0.1979 18936TIP3 H213383 6.041 3.753 4.307 -0.4681 -0.2224 0.3663 18937TIP3 OH213384 2.539 2.416 2.156 -0.0676 0.0597 0.2474 18937TIP3 H113385 2.508 2.482 2.218 2.1084 -0.4779 2.0490 18937TIP3 H213386 2.459 2.373 2.125 -1.2944 0.4734 2.5583 18938TIP3 OH213387 3.289 5.679 4.116 0.3435 -0.1873 -0.2988 18938TIP3 H113388 3.328 5.738 4.180 0.1592 -0.3955 0.0134 18938TIP3 H213389 3.363 5.637 4.072 0.5689 2.2569 -2.4641 18939TIP3 OH213390 4.504 1.281 9.858 -0.2497 0.8108 -0.3743 18939TIP3 H113391 4.554 1.324 9.788 0.0025 0.8362 -0.1780 18939TIP3 H213392 4.539 1.192 9.861 -0.4358 0.7344 -0.4512 18940TIP3 OH213393 11.276 9.928 0.265 -0.6501 0.0554 0.0929 18940TIP3 H113394 11.246 9.902 0.178 1.2769 -0.6335 -0.4135 18940TIP3 H213395 11.367 9.954 0.252 -0.5877 0.7924 1.7692 18941TIP3 OH213396 2.400 1.171 3.631 0.0813 0.2060 -0.4429 18941TIP3 H113397 2.407 1.266 3.636 0.8715 0.1280 0.1436 18941TIP3 H213398 2.489 1.139 3.648 -0.5193 -0.6903 1.3934 18942TIP3 OH213399 1.818 10.002 2.257 -0.1610 -0.0989 -0.0794 18942TIP3 H113400 1.883 9.993 2.188 -1.7939 -0.2296 -1.6846 18942TIP3 H213401 1.836 9.930 2.318 0.5348 -0.7718 -1.0596 18943TIP3 OH213402 4.664 10.230 9.170 0.3159 -0.3324 -0.5874 18943TIP3 H113403 4.605 10.280 9.226 1.1328 0.3263 -0.2854 18943TIP3 H213404 4.633 10.140 9.177 -0.4064 -0.0575 -0.1262 18944TIP3 OH213405 6.412 6.845 10.968 0.4618 0.0571 0.1726 18944TIP3 H113406 6.415 6.773 10.905 0.8413 -0.8860 1.2225 18944TIP3 H213407 6.478 6.822 11.034 -0.7456 0.3753 1.5496 18945TIP3 OH213408 6.714 9.536 11.389 -0.4334 -0.7057 0.3765 18945TIP3 H113409 6.730 9.604 11.324 -1.3644 -1.1977 -0.3895 18945TIP3 H213410 6.655 9.474 11.346 -1.1163 -1.0293 1.6964 18946TIP3 OH213411 8.925 9.124 12.052 -0.1902 -0.5720 0.0512 18946TIP3 H113412 8.838 9.095 12.026 0.1743 1.0237 -3.5605 18946TIP3 H213413 8.981 9.048 12.035 -0.5730 -0.9563 0.4692 18947TIP3 OH213414 9.885 -0.024 1.113 0.0109 -0.1452 -0.4088 18947TIP3 H113415 9.808 0.021 1.081 0.3559 -0.3966 -1.6479 18947TIP3 H213416 9.936 0.043 1.158 -1.1995 -0.1099 0.9439 18948TIP3 OH213417 3.962 1.540 12.859 0.0810 0.3436 -0.8729 18948TIP3 H113418 4.048 1.580 12.872 0.6342 -0.7601 -1.0057 18948TIP3 H213419 3.951 1.536 12.764 -0.5665 1.3717 -0.8601 18949TIP3 OH213420 1.780 -0.018 3.586 -0.3956 0.2498 -0.7211 18949TIP3 H113421 1.767 0.007 3.495 -0.7518 1.3500 -0.3913 18949TIP3 H213422 1.713 0.031 3.634 -0.6548 -0.8424 0.0560 18950TIP3 OH213423 2.056 10.097 11.156 -0.3559 -0.1074 0.1426 18950TIP3 H113424 2.046 10.015 11.108 -2.5221 -0.7890 1.6245 18950TIP3 H213425 2.144 10.091 11.195 0.7490 -0.3045 -2.1687 18951TIP3 OH213426 10.056 0.953 11.644 0.2948 0.5200 0.1126 18951TIP3 H113427 10.145 0.988 11.644 -0.3252 2.1659 0.1853 18951TIP3 H213428 10.057 0.884 11.579 1.3640 1.2391 -0.6582 18952TIP3 OH213429 0.288 6.386 13.100 -0.0732 -0.6720 -0.3708 18952TIP3 H113430 0.248 6.450 13.042 0.6401 -0.0861 -0.2341 18952TIP3 H213431 0.364 6.431 13.138 0.5452 -1.6456 -0.3950 18953TIP3 OH213432 5.964 1.710 11.289 -0.1908 -0.0847 -0.3815 18953TIP3 H113433 6.033 1.774 11.271 -0.5228 1.3118 2.6488 18953TIP3 H213434 6.011 1.626 11.298 0.4611 -0.0335 -2.7578 18954TIP3 OH213435 7.217 3.301 2.887 -0.0868 0.1929 0.6839 18954TIP3 H113436 7.210 3.305 2.792 -0.6376 -0.8626 0.6665 18954TIP3 H213437 7.192 3.389 2.916 -1.2155 0.1595 -0.0879 18955TIP3 OH213438 3.042 3.482 9.494 0.3316 -0.0241 0.3582 18955TIP3 H113439 2.994 3.551 9.448 1.2239 0.5084 0.1937 18955TIP3 H213440 3.016 3.491 9.585 -0.0659 0.0993 0.2350 18956TIP3 OH213441 6.727 10.690 1.574 0.1904 0.0171 0.0277 18956TIP3 H113442 6.745 10.686 1.668 -0.6572 0.4976 0.2233 18956TIP3 H213443 6.695 10.603 1.552 -0.4567 0.1554 0.3820 18957TIP3 OH213444 4.230 9.726 8.712 0.1079 -0.1682 -0.5399 18957TIP3 H113445 4.215 9.635 8.735 1.2471 -0.4031 -0.6537 18957TIP3 H213446 4.296 9.723 8.642 0.4958 0.7521 -0.2409 18958TIP3 OH213447 7.663 4.729 12.482 0.2342 0.5752 0.4799 18958TIP3 H113448 7.723 4.683 12.424 0.7256 -0.9336 2.0910 18958TIP3 H213449 7.693 4.820 12.480 -0.7421 0.9564 -2.7628 18959TIP3 OH213450 7.349 1.794 0.104 -0.0229 -0.1275 -0.8721 18959TIP3 H113451 7.437 1.770 0.073 -0.1866 0.0073 -1.4441 18959TIP3 H213452 7.299 1.712 0.100 0.3251 -0.4381 0.3878 18960TIP3 OH213453 5.410 4.223 2.595 -0.1531 0.6924 0.1345 18960TIP3 H113454 5.489 4.209 2.646 -0.4525 -1.8737 0.0275 18960TIP3 H213455 5.428 4.302 2.543 1.8828 0.7709 0.8832 18961TIP3 OH213456 5.352 3.829 1.883 -0.3346 -0.3204 -0.0010 18961TIP3 H113457 5.426 3.834 1.823 0.4981 1.2600 1.0728 18961TIP3 H213458 5.279 3.867 1.835 0.1558 0.3239 -0.2473 18962TIP3 OH213459 10.860 7.784 13.318 -0.3559 -0.2065 0.0488 18962TIP3 H113460 10.844 7.750 13.406 -1.7388 0.4045 0.0560 18962TIP3 H213461 10.833 7.713 13.260 1.6801 -1.0805 0.0802 18963TIP3 OH213462 6.800 7.858 9.966 -0.6073 0.1685 -0.1878 18963TIP3 H113463 6.793 7.953 9.961 0.6460 0.2746 -0.3342 18963TIP3 H213464 6.876 7.843 10.024 -0.1828 -0.7164 -0.9527 18964TIP3 OH213465 9.264 8.025 1.395 -0.0693 -0.1167 0.2087 18964TIP3 H113466 9.226 8.053 1.478 0.6522 1.9352 -0.0810 18964TIP3 H213467 9.217 8.076 1.328 3.1177 2.7958 -0.1483 18965TIP3 OH213468 3.340 0.236 12.216 -0.3901 0.0439 -0.3327 18965TIP3 H113469 3.409 0.195 12.268 -0.1774 0.8109 -0.0100 18965TIP3 H213470 3.332 0.324 12.251 -1.7131 -0.1148 -0.1908 18966TIP3 OH213471 4.816 11.017 13.353 -0.0133 -0.1653 -0.4090 18966TIP3 H113472 4.761 10.939 13.350 -0.3084 0.0530 -2.2318 18966TIP3 H213473 4.905 10.985 13.337 0.4725 -0.5117 2.4822 18967TIP3 OH213474 3.744 6.270 0.973 -0.4834 0.2488 -0.5940 18967TIP3 H113475 3.721 6.251 1.064 2.4629 1.1858 0.4812 18967TIP3 H213476 3.775 6.186 0.939 3.3878 0.7452 1.0968 18968TIP3 OH213477 9.878 8.767 12.072 0.0403 0.1007 0.0424 18968TIP3 H113478 9.827 8.686 12.082 0.0468 0.1203 0.2371 18968TIP3 H213479 9.886 8.801 12.161 -0.6894 0.7579 -0.1355 18969TIP3 OH213480 8.822 3.525 9.750 0.0377 -0.2049 0.7378 18969TIP3 H113481 8.807 3.451 9.809 0.2186 -1.4123 -0.6718 18969TIP3 H213482 8.743 3.528 9.696 -0.2547 1.0717 1.1983 18970TIP3 OH213483 8.340 8.200 9.988 -0.6424 0.2782 -0.2694 18970TIP3 H113484 8.402 8.177 10.057 -1.0776 0.6287 0.2526 18970TIP3 H213485 8.392 8.247 9.923 -0.8407 3.4574 1.6604 18971TIP3 OH213486 7.074 0.071 12.665 -0.3915 0.4529 -0.3390 18971TIP3 H113487 7.087 0.051 12.757 -0.6508 0.8469 -0.2159 18971TIP3 H213488 7.162 0.084 12.631 -0.3013 0.3851 -0.1332 18972TIP3 OH213489 3.786 2.589 4.035 -0.3608 0.2915 0.4063 18972TIP3 H113490 3.826 2.512 3.994 1.6563 1.0295 0.8872 18972TIP3 H213491 3.855 2.626 4.091 -1.6375 1.8093 1.0729 18973TIP3 OH213492 6.587 5.728 10.759 -1.1561 0.2021 0.4331 18973TIP3 H113493 6.566 5.796 10.695 2.0288 -1.0381 -2.1635 18973TIP3 H213494 6.502 5.707 10.799 -2.8683 2.9373 -1.3650 18974TIP3 OH213495 11.033 7.435 1.444 0.7271 -0.0298 0.6881 18974TIP3 H113496 11.024 7.521 1.485 2.2030 0.7392 -0.5238 18974TIP3 H213497 10.952 7.423 1.395 0.0196 0.1340 1.7707 18975TIP3 OH213498 10.308 0.603 2.280 -0.7321 -0.2806 -0.1879 18975TIP3 H113499 10.295 0.552 2.360 -0.4928 -0.2234 -0.1145 18975TIP3 H213500 10.386 0.565 2.240 1.3582 2.0607 1.4465 18976TIP3 OH213501 4.444 3.606 2.309 -0.7359 0.2159 0.8918 18976TIP3 H113502 4.396 3.688 2.303 0.3578 0.8261 0.1975 18976TIP3 H213503 4.462 3.582 2.218 -0.3673 -0.3771 1.1151 18977TIP3 OH213504 4.241 4.480 13.414 -0.6109 0.0944 -0.0126 18977TIP3 H113505 4.277 4.415 13.473 -0.2721 -0.0185 -0.3342 18977TIP3 H213506 4.310 4.547 13.407 -0.3939 -0.1916 -0.7439 18978TIP3 OH213507 9.867 3.410 2.987 -0.1136 0.4880 -0.2497 18978TIP3 H113508 9.952 3.378 2.957 0.3494 1.0093 0.4858 18978TIP3 H213509 9.812 3.331 2.990 1.9219 -1.2004 4.9792 18979TIP3 OH213510 0.996 10.211 0.206 -0.5706 -0.2283 -0.2218 18979TIP3 H113511 0.919 10.155 0.215 -0.2798 -0.4734 0.9015 18979TIP3 H213512 1.066 10.163 0.251 0.3513 -0.1920 -1.5335 18980TIP3 OH213513 0.361 3.267 11.975 0.4328 0.1048 -0.1226 18980TIP3 H113514 0.438 3.317 11.951 0.0434 0.9990 0.4317 18980TIP3 H213515 0.393 3.199 12.035 0.8670 0.1136 -0.3471 18981TIP3 OH213516 2.192 0.362 11.179 0.4398 -1.1016 0.3911 18981TIP3 H113517 2.107 0.324 11.200 -1.3788 0.9974 -2.5052 18981TIP3 H213518 2.222 0.312 11.103 0.0804 0.3119 -0.7308 18982TIP3 OH213519 2.387 0.571 10.995 0.3260 -0.2039 0.9654 18982TIP3 H113520 2.349 0.651 11.030 0.6865 0.5270 -0.2414 18982TIP3 H213521 2.349 0.500 11.047 -0.5759 0.7005 1.5492 18983TIP3 OH213522 5.155 2.854 11.165 0.6715 0.0846 0.2190 18983TIP3 H113523 5.066 2.850 11.198 0.8017 3.1230 1.2573 18983TIP3 H213524 5.208 2.877 11.241 2.5158 -2.1718 -0.2481 18984TIP3 OH213525 7.394 6.862 3.977 0.0008 -0.4396 -0.1089 18984TIP3 H113526 7.414 6.880 4.068 1.1491 0.1689 -0.4691 18984TIP3 H213527 7.475 6.879 3.930 0.0462 -2.7392 -1.0101 18985TIP3 OH213528 4.591 10.423 1.425 -0.7231 -0.5661 0.4591 18985TIP3 H113529 4.511 10.376 1.449 0.3604 -1.5178 2.4099 18985TIP3 H213530 4.647 10.356 1.385 0.3839 -0.7154 2.1881 18986TIP3 OH213531 0.725 10.697 3.655 -0.0856 0.3632 -0.3180 18986TIP3 H113532 0.756 10.782 3.687 0.1252 0.7620 -1.5226 18986TIP3 H213533 0.652 10.674 3.712 0.4073 0.9383 0.5588 18987TIP3 OH213534 10.366 2.941 4.105 -0.2480 -0.1611 0.1337 18987TIP3 H113535 10.386 3.006 4.037 -1.3481 2.3878 2.0925 18987TIP3 H213536 10.281 2.906 4.080 -0.5765 0.6439 0.0714 18988TIP3 OH213537 3.014 3.561 8.996 0.1704 0.3395 -0.3346 18988TIP3 H113538 3.023 3.623 9.068 1.4745 -1.1571 0.8418 18988TIP3 H213539 3.100 3.557 8.955 0.5353 -1.6781 0.4938 18989TIP3 OH213540 3.930 2.707 3.717 0.2073 -0.0400 0.1873 18989TIP3 H113541 3.999 2.655 3.760 1.9375 -0.2545 -2.5972 18989TIP3 H213542 3.848 2.672 3.753 1.4621 -0.9037 2.4262 18990TIP3 OH213543 8.666 9.700 13.415 -0.1385 0.4944 -0.5104 18990TIP3 H113544 8.641 9.633 13.479 1.0883 -0.5745 -1.0948 18990TIP3 H213545 8.583 9.736 13.385 -0.9154 -1.4239 -0.8476 18991TIP3 OH213546 2.687 4.241 11.323 0.0291 -0.3935 -0.8508 18991TIP3 H113547 2.741 4.315 11.350 1.2653 -1.2569 -0.8838 18991TIP3 H213548 2.597 4.273 11.331 0.5392 1.1757 -1.0921 18992TIP3 OH213549 5.314 8.281 0.411 0.6408 -0.0167 -0.1802 18992TIP3 H113550 5.249 8.212 0.404 0.0174 0.3710 1.4949 18992TIP3 H213551 5.381 8.257 0.347 -1.3169 -0.1828 -2.2934 18993TIP3 OH213552 3.830 0.149 13.635 0.1988 0.4987 0.0353 18993TIP3 H113553 3.777 0.227 13.648 1.0518 0.8965 1.3016 18993TIP3 H213554 3.766 0.081 13.612 -0.8907 0.9628 1.4790 18994TIP3 OH213555 0.321 2.505 10.624 -0.1469 -0.6368 -0.2771 18994TIP3 H113556 0.281 2.509 10.537 0.9676 -0.1717 -0.7934 18994TIP3 H213557 0.325 2.597 10.652 3.2681 -0.2139 -1.5819 18995TIP3 OH213558 11.404 5.645 1.220 -0.4714 0.0843 0.1607 18995TIP3 H113559 11.484 5.659 1.170 -1.6026 0.5074 -1.6197 18995TIP3 H213560 11.434 5.612 1.305 1.5184 -0.6939 -0.7960 18996TIP3 OH213561 4.415 7.726 1.659 0.6453 0.0698 -0.1712 18996TIP3 H113562 4.407 7.700 1.751 -0.2504 0.6478 -0.0675 18996TIP3 H213563 4.375 7.813 1.656 -0.1523 -0.3122 -1.2768 18997TIP3 OH213564 1.834 6.914 12.479 -0.5919 -0.2086 -0.0595 18997TIP3 H113565 1.780 6.851 12.527 0.0318 0.8798 2.2082 18997TIP3 H213566 1.772 6.973 12.437 -1.1550 -1.2992 -0.8148 18998TIP3 OH213567 0.750 2.452 9.411 0.2070 -0.1464 0.0809 18998TIP3 H113568 0.793 2.515 9.470 -1.4885 0.4179 0.7726 18998TIP3 H213569 0.735 2.502 9.331 -0.9547 0.2960 0.5581 18999TIP3 OH213570 1.112 0.683 3.282 0.8054 -0.3227 0.2474 18999TIP3 H113571 1.174 0.626 3.238 -0.2783 -0.6656 -0.9015 18999TIP3 H213572 1.162 0.723 3.353 1.8485 -1.9312 0.4619 19000TIP3 OH213573 2.381 5.100 4.121 -0.0079 -0.1677 -0.4229 19000TIP3 H113574 2.286 5.102 4.122 -0.1334 -2.7169 0.4425 19000TIP3 H213575 2.403 5.018 4.078 1.7714 -0.2283 0.4967 19001TIP3 OH213576 0.613 0.425 3.186 -0.1399 0.3166 -0.0062 19001TIP3 H113577 0.587 0.351 3.131 -1.4422 0.3439 0.5443 19001TIP3 H213578 0.560 0.498 3.155 -2.6780 -0.1759 2.6825 19002TIP3 OH213579 3.186 2.124 10.354 0.0842 0.4429 -0.1978 19002TIP3 H113580 3.219 2.109 10.442 -0.2068 -0.7745 -0.2731 19002TIP3 H213581 3.217 2.211 10.331 -1.3521 1.5746 1.8071 19003TIP3 OH213582 11.577 4.686 0.180 -0.0550 0.3296 0.2352 19003TIP3 H113583 11.599 4.683 0.087 0.6572 -1.2203 0.4097 19003TIP3 H213584 11.498 4.634 0.187 0.2959 -0.1675 0.5790 19004TIP3 OH213585 10.246 2.227 10.232 0.0089 0.0617 -0.7878 19004TIP3 H113586 10.282 2.315 10.241 0.2900 -0.0907 -0.3533 19004TIP3 H213587 10.206 2.209 10.317 0.8505 -0.6184 -0.5125 19005TIP3 OH213588 4.377 3.968 1.255 -0.0360 -0.2720 -0.3518 19005TIP3 H113589 4.394 3.876 1.276 -0.1409 0.2778 2.5206 19005TIP3 H213590 4.381 4.013 1.339 -0.9325 2.2270 -1.5489 19006TIP3 OH213591 5.103 1.614 9.042 -0.1513 0.3523 0.4210 19006TIP3 H113592 5.103 1.561 8.963 0.7704 2.3598 -0.9907 19006TIP3 H213593 5.177 1.581 9.093 1.3792 1.2244 -1.1472 19007TIP3 OH213594 1.294 5.607 3.871 0.2100 -0.4477 -0.2467 19007TIP3 H113595 1.365 5.626 3.810 0.2967 -1.0395 -0.3394 19007TIP3 H213596 1.296 5.679 3.934 0.4493 -0.1017 -0.6477 19008TIP3 OH213597 9.788 2.634 13.128 -0.3756 0.3222 0.2137 19008TIP3 H113598 9.856 2.639 13.195 -0.5816 -0.2329 0.4745 19008TIP3 H213599 9.836 2.640 13.045 -0.0622 0.4681 0.4033 19009TIP3 OH213600 11.252 3.668 3.686 -0.4494 0.7669 0.2296 19009TIP3 H113601 11.195 3.591 3.687 -0.0900 0.4987 0.8005 19009TIP3 H213602 11.205 3.732 3.633 -2.4337 1.4080 2.5956 19010TIP3 OH213603 3.948 9.963 2.422 0.1158 0.2119 -0.3642 19010TIP3 H113604 3.928 9.953 2.329 -0.3423 -0.5036 -0.1947 19010TIP3 H213605 3.878 10.018 2.456 -0.5217 -0.6899 -0.1684 19011TIP3 OH213606 9.954 5.733 12.102 -0.1616 -0.4080 0.3099 19011TIP3 H113607 9.980 5.640 12.101 -1.4180 -0.7869 -0.5654 19011TIP3 H213608 9.987 5.767 12.019 0.4932 -0.0147 0.7343 19012TIP3 OH213609 8.587 3.164 3.844 -0.4402 0.4172 0.3721 19012TIP3 H113610 8.518 3.222 3.874 -0.8212 0.3344 -0.3076 19012TIP3 H213611 8.592 3.179 3.749 -1.6537 -1.7541 -0.1154 19013TIP3 OH213612 4.013 11.159 0.751 0.1174 -0.1290 0.5060 19013TIP3 H113613 4.093 11.148 0.803 0.3304 1.3582 0.5299 19013TIP3 H213614 3.957 11.214 0.805 -0.3973 -0.0561 -0.0879 19014TIP3 OH213615 7.228 7.340 12.176 -0.4369 -0.3560 -0.1159 19014TIP3 H113616 7.152 7.283 12.187 -0.9696 0.0771 -1.4392 19014TIP3 H213617 7.302 7.280 12.169 -0.7013 -0.7972 0.6968 19015TIP3 OH213618 2.093 3.600 13.519 0.7406 0.2273 0.5735 19015TIP3 H113619 2.170 3.656 13.527 0.6686 0.1338 2.3285 19015TIP3 H213620 2.048 3.609 13.603 -0.5578 -0.5967 -0.0063 19016TIP3 OH213621 0.403 11.325 10.115 -0.5453 0.2209 -0.4729 19016TIP3 H113622 0.408 11.403 10.171 -0.3950 0.3066 -0.6045 19016TIP3 H213623 0.325 11.279 10.144 0.3682 -0.5543 0.8996 19017TIP3 OH213624 5.311 9.853 2.669 0.0866 0.1565 -0.2430 19017TIP3 H113625 5.220 9.838 2.644 -0.6108 1.5026 1.3022 19017TIP3 H213626 5.314 9.946 2.694 1.9796 0.2400 -0.5901 19018TIP3 OH213627 9.660 10.521 1.995 0.1046 0.0213 -0.5907 19018TIP3 H113628 9.616 10.443 2.029 -0.4266 0.1737 -0.9099 19018TIP3 H213629 9.753 10.505 2.011 0.1359 -1.2468 -1.7524 19019TIP3 OH213630 2.140 2.531 1.757 -0.4099 -0.2496 -0.3423 19019TIP3 H113631 2.165 2.543 1.848 1.1036 0.7387 -0.8550 19019TIP3 H213632 2.045 2.519 1.760 -0.1831 -2.2732 1.5229 19020TIP3 OH213633 5.278 0.716 11.654 -0.0938 0.2189 -0.1756 19020TIP3 H113634 5.353 0.707 11.713 -0.6528 0.3704 0.5636 19020TIP3 H213635 5.314 0.758 11.576 0.4492 0.9673 0.4603 19021TIP3 OH213636 6.783 9.932 3.983 -0.0494 0.1421 -0.7343 19021TIP3 H113637 6.832 10.008 3.951 2.0205 -1.4029 -1.4648 19021TIP3 H213638 6.692 9.952 3.961 0.5196 2.0818 -1.5626 19022TIP3 OH213639 1.371 1.721 2.463 -0.5266 -0.4174 -0.3891 19022TIP3 H113640 1.423 1.737 2.541 0.1087 0.1304 -0.9131 19022TIP3 H213641 1.409 1.642 2.425 -1.2949 -1.1030 0.2207 19023TIP3 OH213642 5.563 6.531 0.893 0.4966 -0.4807 -0.0391 19023TIP3 H113643 5.622 6.457 0.881 0.1812 -0.6984 -0.2610 19023TIP3 H213644 5.476 6.491 0.906 0.4798 -0.1832 0.8213 19024TIP3 OH213645 3.830 0.653 13.036 0.0877 0.1327 0.5193 19024TIP3 H113646 3.909 0.610 13.067 0.2712 0.7103 0.8680 19024TIP3 H213647 3.861 0.735 12.996 -0.0864 -0.7622 -1.5933 19025TIP3 OH213648 5.747 5.863 0.975 -0.0559 0.1899 -0.4940 19025TIP3 H113649 5.818 5.834 1.033 -0.2782 3.9731 2.0279 19025TIP3 H213650 5.671 5.813 1.004 0.5051 -0.2001 0.3701 19026TIP3 OH213651 9.016 5.628 2.544 0.7113 -0.8060 0.1293 19026TIP3 H113652 8.961 5.551 2.524 1.4906 -1.8402 1.7349 19026TIP3 H213653 9.006 5.685 2.468 -0.2241 -2.3182 -0.9422 19027TIP3 OH213654 8.359 4.091 10.097 0.3375 0.2217 0.6257 19027TIP3 H113655 8.439 4.081 10.046 0.6365 1.3611 0.8400 19027TIP3 H213656 8.357 4.014 10.154 0.5318 -0.5344 -0.3720 19028TIP3 OH213657 6.607 5.501 3.171 0.5814 -0.7532 -0.0524 19028TIP3 H113658 6.539 5.546 3.121 1.7782 -0.4642 -1.5122 19028TIP3 H213659 6.569 5.417 3.195 -0.2582 -0.6411 -0.9277 19029TIP3 OH213660 10.004 4.336 13.376 -0.0559 0.1877 0.0151 19029TIP3 H113661 9.958 4.407 13.332 2.3033 1.3173 -0.8364 19029TIP3 H213662 9.962 4.257 13.345 0.0829 1.0493 -2.5959 19030TIP3 OH213663 4.893 8.627 0.999 0.0209 -0.0354 -0.0771 19030TIP3 H113664 4.831 8.696 0.978 0.3988 2.0450 4.4479 19030TIP3 H213665 4.868 8.599 1.088 3.1087 -2.0068 0.3165 19031TIP3 OH213666 2.069 3.418 8.914 -0.1070 -0.2110 0.1439 19031TIP3 H113667 1.991 3.466 8.888 -0.1676 -0.9643 -1.1730 19031TIP3 H213668 2.142 3.472 8.883 -0.0001 1.1620 2.5474 19032TIP3 OH213669 1.670 3.714 12.909 0.8305 -0.5437 -0.0586 19032TIP3 H113670 1.724 3.655 12.963 0.8412 -0.4967 -0.0185 19032TIP3 H213671 1.582 3.706 12.945 0.9487 -0.0690 0.3349 19033TIP3 OH213672 6.412 4.080 11.078 -0.1281 0.1711 0.2159 19033TIP3 H113673 6.414 4.054 11.170 0.9150 -0.8492 -0.0664 19033TIP3 H213674 6.321 4.105 11.062 -0.1434 1.2581 1.7365 19034TIP3 OH213675 9.982 2.508 0.032 0.6603 -0.4997 -0.2140 19034TIP3 H113676 10.008 2.596 0.006 1.2855 -0.1936 1.3467 19034TIP3 H213677 10.065 2.459 0.035 0.2077 -1.4681 -2.1261 19035TIP3 OH213678 1.849 5.154 1.871 0.2814 -0.0337 0.0760 19035TIP3 H113679 1.799 5.080 1.905 1.1641 -1.3404 -1.3429 19035TIP3 H213680 1.796 5.189 1.800 -1.1113 2.0999 1.9981 19036TIP3 OH213681 7.167 4.051 9.757 -0.2871 -0.3449 0.4778 19036TIP3 H113682 7.107 4.027 9.827 -0.0963 -1.0568 0.4021 19036TIP3 H213683 7.251 4.068 9.801 -1.0018 2.8430 0.8904 19037TIP3 OH213684 1.717 1.885 9.214 -0.2349 0.0885 0.0137 19037TIP3 H113685 1.698 1.792 9.222 -1.1033 0.3281 1.0435 19037TIP3 H213686 1.640 1.928 9.251 0.3972 1.2027 0.0690 19038TIP3 OH213687 6.449 5.699 1.114 -0.3097 -0.0025 -0.4922 19038TIP3 H113688 6.450 5.635 1.043 -2.7500 -1.0684 0.3186 19038TIP3 H213689 6.361 5.693 1.151 0.4157 1.5156 1.7352 19039TIP3 OH213690 10.630 1.633 4.288 0.3577 0.1147 -0.0947 19039TIP3 H113691 10.707 1.577 4.291 0.7944 0.6679 -0.6926 19039TIP3 H213692 10.608 1.649 4.380 -0.3083 -1.7298 0.0983 19040TIP3 OH213693 6.276 2.022 10.609 0.4800 -0.0521 -0.2340 19040TIP3 H113694 6.347 2.068 10.563 2.1046 -0.7599 1.4327 19040TIP3 H213695 6.309 2.010 10.698 -2.1552 0.4433 0.9117 19041TIP3 OH213696 7.757 4.413 0.250 0.3474 0.6423 -0.6347 19041TIP3 H113697 7.751 4.505 0.278 0.1094 0.7108 -0.9037 19041TIP3 H213698 7.810 4.416 0.170 1.0199 0.4485 -0.2068 19042TIP3 OH213699 2.564 7.596 9.770 0.4986 -0.0576 0.1005 19042TIP3 H113700 2.584 7.654 9.697 0.1968 1.5978 1.2983 19042TIP3 H213701 2.469 7.593 9.774 0.4872 1.0382 1.2928 19043TIP3 OH213702 2.221 10.086 3.566 0.3893 -0.7327 0.1264 19043TIP3 H113703 2.173 10.065 3.486 0.5102 -0.1341 -0.1062 19043TIP3 H213704 2.184 10.026 3.632 0.1985 -1.1362 -0.3388 19044TIP3 OH213705 9.651 0.493 4.288 -0.2811 0.4391 0.3885 19044TIP3 H113706 9.661 0.428 4.358 -2.0693 0.7999 1.0528 19044TIP3 H213707 9.706 0.566 4.316 -1.9680 1.1315 2.2194 19045TIP3 OH213708 6.151 8.964 3.806 0.3339 0.2058 0.0820 19045TIP3 H113709 6.194 8.886 3.770 -0.0975 -0.8749 1.7940 19045TIP3 H213710 6.103 8.931 3.882 -0.8067 1.9601 0.1671 19046TIP3 OH213711 2.266 2.238 13.430 -0.0108 -0.2421 -0.7521 19046TIP3 H113712 2.260 2.265 13.522 -1.6096 -0.0864 -0.8806 19046TIP3 H213713 2.360 2.221 13.416 0.4856 1.3037 0.4462 19047TIP3 OH213714 6.628 4.682 3.532 0.3049 -0.2007 0.5367 19047TIP3 H113715 6.642 4.589 3.512 1.2753 0.1439 -0.4740 19047TIP3 H213716 6.563 4.682 3.602 -0.4668 -1.6156 -0.1296 19048TIP3 OH213717 1.252 4.139 12.651 -0.8422 -0.0001 -0.0115 19048TIP3 H113718 1.329 4.187 12.618 -1.2010 0.4674 -0.1769 19048TIP3 H213719 1.260 4.144 12.746 -0.1492 -0.7983 -0.0081 19049TIP3 OH213720 5.037 0.105 2.568 0.0387 0.2156 0.6692 19049TIP3 H113721 5.016 0.075 2.480 0.1651 0.8088 0.4305 19049TIP3 H213722 5.128 0.136 2.562 0.4274 -0.7646 1.2812 19050TIP3 OH213723 5.188 2.874 4.140 0.4431 -0.0235 0.4078 19050TIP3 H113724 5.234 2.790 4.138 2.9976 1.1385 2.9000 19050TIP3 H213725 5.127 2.866 4.213 -0.4823 -0.1969 -0.3622 19051TIP3 OH213726 3.770 7.266 11.230 -0.1052 0.5004 0.4550 19051TIP3 H113727 3.850 7.259 11.178 -0.3062 -0.3490 0.2394 19051TIP3 H213728 3.700 7.263 11.165 -0.3509 -0.3764 0.7483 19052TIP3 OH213729 4.253 4.752 11.214 -0.4045 0.6457 -0.1038 19052TIP3 H113730 4.339 4.790 11.229 -0.7521 1.6261 -0.5587 19052TIP3 H213731 4.265 4.693 11.140 0.2910 -0.7314 1.0436 19053TIP3 OH213732 0.665 2.516 12.489 0.4163 0.0450 0.1087 19053TIP3 H113733 0.626 2.580 12.548 1.7323 0.7451 0.2474 19053TIP3 H213734 0.757 2.542 12.482 1.2028 -2.2912 0.8085 19054TIP3 OH213735 8.898 3.695 10.765 -0.6495 -0.0723 0.0705 19054TIP3 H113736 8.957 3.741 10.706 -0.1278 -0.4014 0.3261 19054TIP3 H213737 8.884 3.610 10.724 -1.4590 0.2371 -0.3073 19055TIP3 OH213738 2.027 2.943 10.262 -0.1287 0.2485 -0.3527 19055TIP3 H113739 1.959 2.877 10.279 0.0867 0.1964 0.3422 19055TIP3 H213740 1.982 3.011 10.213 0.0018 -1.1337 -2.5430 19056TIP3 OH213741 1.469 4.452 2.006 0.0195 -0.0153 -0.0496 19056TIP3 H113742 1.511 4.372 2.039 -2.6873 -1.6972 -0.3660 19056TIP3 H213743 1.437 4.428 1.920 1.8037 2.4879 -1.5501 19057TIP3 OH213744 4.007 2.968 0.107 -0.1196 -0.1414 0.2663 19057TIP3 H113745 4.010 2.921 0.190 1.0116 -0.1868 0.2102 19057TIP3 H213746 3.914 2.971 0.085 -0.5546 0.6740 1.9838 19058TIP3 OH213747 11.480 6.339 9.996 -0.0226 -0.4483 -0.1265 19058TIP3 H113748 11.521 6.364 10.079 0.4850 3.2669 -1.3329 19058TIP3 H213749 11.553 6.316 9.939 -0.3034 -2.0089 0.1023 19059TIP3 OH213750 7.512 6.130 3.025 0.4324 -0.1329 -0.3401 19059TIP3 H113751 7.498 6.036 3.036 0.7272 0.0494 2.3131 19059TIP3 H213752 7.514 6.164 3.114 -0.1330 2.4889 -1.2354 19060TIP3 OH213753 0.552 5.380 13.493 -0.2434 -0.8600 -0.1370 19060TIP3 H113754 0.482 5.323 13.524 0.2671 -0.4842 1.8109 19060TIP3 H213755 0.553 5.453 13.555 0.3603 0.3243 -1.4881 19061TIP3 OH213756 8.129 10.138 0.002 -0.4344 0.1982 -0.4280 19061TIP3 H113757 8.180 10.219 0.001 0.3159 -0.2731 -0.8910 19061TIP3 H213758 8.175 10.081 0.063 -1.8304 0.6420 1.1352 19062TIP3 OH213759 4.076 2.074 1.700 0.7735 0.1593 0.4167 19062TIP3 H113760 4.156 2.087 1.649 1.4896 -0.6987 1.2720 19062TIP3 H213761 4.005 2.099 1.641 1.5214 -1.3050 -1.1938 19063TIP3 OH213762 7.196 8.689 12.461 -0.0096 -0.1167 0.3535 19063TIP3 H113763 7.266 8.624 12.466 0.6172 0.5699 0.6862 19063TIP3 H213764 7.121 8.645 12.500 0.1935 -0.9074 -0.1238 19064TIP3 OH213765 3.904 2.073 2.948 -0.2344 -0.3386 0.7352 19064TIP3 H113766 3.909 2.029 3.033 -0.5012 -2.4286 -0.2522 19064TIP3 H213767 3.881 2.163 2.968 -0.1925 -0.7601 2.8731 19065TIP3 OH213768 6.750 0.311 2.436 -0.3901 0.0299 0.7755 19065TIP3 H113769 6.707 0.323 2.520 0.7256 0.1115 1.3478 19065TIP3 H213770 6.820 0.247 2.453 1.1537 1.5416 0.4036 19066TIP3 OH213771 4.355 2.103 3.469 0.2911 0.2065 -0.6311 19066TIP3 H113772 4.269 2.136 3.493 1.1325 0.8317 1.8220 19066TIP3 H213773 4.417 2.165 3.508 1.8807 -1.6299 -0.0317 19067TIP3 OH213774 7.207 10.925 0.033 -0.5202 -0.3948 0.5282 19067TIP3 H113775 7.210 10.922 0.128 -0.2774 1.9847 0.6559 19067TIP3 H213776 7.295 10.953 0.007 -1.0305 0.5322 -0.2747 19068TIP3 OH213777 7.336 1.030 0.796 -0.9408 0.1502 -0.3842 19068TIP3 H113778 7.308 1.004 0.708 -1.8453 0.2518 -0.1351 19068TIP3 H213779 7.368 1.119 0.786 0.5344 -0.4143 -0.9163 19069TIP3 OH213780 4.325 3.844 10.801 0.1995 0.1530 -0.5631 19069TIP3 H113781 4.231 3.827 10.793 -0.5907 1.1622 3.7396 19069TIP3 H213782 4.364 3.758 10.813 -0.7465 -0.1324 0.7873 19070TIP3 OH213783 8.898 5.618 1.708 0.4683 -0.3211 0.2702 19070TIP3 H113784 8.848 5.667 1.642 1.3454 0.9948 0.5455 19070TIP3 H213785 8.860 5.530 1.706 -0.9691 0.2778 -0.4476 19071TIP3 OH213786 5.432 6.652 2.656 -0.4194 0.2029 -0.0957 19071TIP3 H113787 5.360 6.622 2.601 -0.0183 -0.2868 -0.3611 19071TIP3 H213788 5.391 6.712 2.718 -0.7417 1.5041 -1.5078 19072TIP3 OH213789 4.708 4.932 3.344 -0.3558 0.1574 -0.1053 19072TIP3 H113790 4.657 4.856 3.318 -0.9279 0.5810 -0.2399 19072TIP3 H213791 4.674 5.003 3.289 1.3394 0.1641 -1.2131 19073TIP3 OH213792 11.461 7.465 12.205 -0.0046 -0.2491 -0.8157 19073TIP3 H113793 11.502 7.422 12.130 -0.0828 -0.6188 -0.6469 19073TIP3 H213794 11.505 7.550 12.211 -0.5339 0.1007 -1.7590 19074TIP3 OH213795 1.672 3.004 12.665 0.7018 -0.2930 -0.2400 19074TIP3 H113796 1.676 2.981 12.573 -0.1616 -0.9061 -0.1284 19074TIP3 H213797 1.605 3.072 12.671 -0.1828 -1.1674 0.1013 19075TIP3 OH213798 5.434 11.158 10.637 -0.6042 -0.1591 0.7690 19075TIP3 H113799 5.461 11.093 10.572 1.8292 -0.8959 2.4127 19075TIP3 H213800 5.353 11.123 10.674 0.5942 -2.2535 1.5492 19076TIP3 OH213801 10.785 4.462 4.875 -0.4609 -0.4678 0.0853 19076TIP3 H113802 10.752 4.533 4.931 0.3567 -1.4871 1.9621 19076TIP3 H213803 10.750 4.382 4.915 0.4221 -1.2522 -0.6791 19077TIP3 OH213804 3.699 10.922 2.960 -0.7601 0.0061 -0.1564 19077TIP3 H113805 3.707 11.016 2.974 -0.2714 -0.0337 -0.1495 19077TIP3 H213806 3.605 10.905 2.962 -0.8274 0.4194 0.3531 19078TIP3 OH213807 2.216 1.316 9.025 -0.2767 0.4518 -0.2212 19078TIP3 H113808 2.260 1.400 9.011 1.1886 -0.0701 0.9618 19078TIP3 H213809 2.276 1.251 8.989 -1.5769 -0.1153 -1.4870 19079TIP3 OH213810 2.603 1.798 2.598 -0.1327 -0.0813 -0.1299 19079TIP3 H113811 2.607 1.745 2.678 -0.8455 -1.6387 -1.0789 19079TIP3 H213812 2.643 1.743 2.531 -1.9992 0.0229 -1.4037 19080TIP3 OH213813 8.924 6.965 11.606 -0.2686 -0.0901 -0.2415 19080TIP3 H113814 8.832 6.968 11.634 -0.8107 -0.8860 -1.8454 19080TIP3 H213815 8.922 6.986 11.513 1.2565 0.3858 -0.1932 19081TIP3 OH213816 3.260 10.695 12.430 0.0829 0.9852 0.1844 19081TIP3 H113817 3.266 10.645 12.349 1.4364 1.5969 -0.1280 19081TIP3 H213818 3.177 10.741 12.424 -1.2960 -1.3304 0.5744 19082TIP3 OH213819 7.076 2.752 9.867 0.5040 -0.2037 0.0333 19082TIP3 H113820 7.063 2.810 9.792 1.1741 1.0316 0.8365 19082TIP3 H213821 7.079 2.664 9.830 -1.6128 0.1354 -1.1161 19083TIP3 OH213822 6.856 8.642 10.676 -0.0292 -0.8509 0.1041 19083TIP3 H113823 6.933 8.622 10.728 -0.0557 -1.0857 0.0515 19083TIP3 H213824 6.822 8.723 10.714 0.4003 -0.5947 -0.0521 19084TIP3 OH213825 9.698 4.845 9.378 -0.2364 -0.7439 -0.2550 19084TIP3 H113826 9.770 4.905 9.395 -0.3213 -0.7478 0.1342 19084TIP3 H213827 9.714 4.770 9.436 -0.9523 -0.4087 0.3960 19085TIP3 OH213828 1.105 4.245 4.476 0.1705 -0.0250 -0.0338 19085TIP3 H113829 1.201 4.244 4.482 0.1920 -0.3386 -0.4027 19085TIP3 H213830 1.085 4.182 4.407 -0.1578 1.7862 -1.6988 19086TIP3 OH213831 6.163 11.334 4.046 -0.5054 -0.1380 0.3238 19086TIP3 H113832 6.195 11.382 3.970 -1.5391 0.0150 -0.0195 19086TIP3 H213833 6.127 11.401 4.104 -2.3830 -0.4971 -0.3614 19087TIP3 OH213834 10.550 4.944 9.018 0.4120 -0.0995 0.2663 19087TIP3 H113835 10.501 4.929 8.938 0.6672 0.1779 0.0516 19087TIP3 H213836 10.531 5.036 9.040 -0.5047 -0.4843 1.1126 19088TIP3 OH213837 0.200 4.586 0.580 0.1335 0.0915 0.2360 19088TIP3 H113838 0.118 4.589 0.530 -0.0057 1.2128 0.5003 19088TIP3 H213839 0.244 4.506 0.550 -1.5056 -1.0886 0.8298 19089TIP3 OH213840 0.456 0.127 12.860 -0.3965 0.1817 -0.4010 19089TIP3 H113841 0.461 0.166 12.773 -1.3699 1.2723 0.0129 19089TIP3 H213842 0.478 0.035 12.845 0.9716 0.6484 -1.5456 19090TIP3 OH213843 5.459 0.200 0.736 0.4944 0.3814 -0.0515 19090TIP3 H113844 5.468 0.190 0.641 -0.2590 -0.0968 -0.0773 19090TIP3 H213845 5.368 0.227 0.749 0.6168 0.5304 0.5286 19091TIP3 OH213846 11.161 4.901 9.008 -0.7017 0.1045 -0.1068 19091TIP3 H113847 11.126 4.832 9.064 0.3565 0.5820 1.2028 19091TIP3 H213848 11.207 4.855 8.938 0.0020 -0.5295 0.7527 19092TIP3 OH213849 9.431 2.940 10.295 0.1710 0.4902 0.4639 19092TIP3 H113850 9.446 2.848 10.316 -2.2073 -0.6447 -2.1354 19092TIP3 H213851 9.502 2.962 10.235 -1.7937 -1.3513 -2.8663 19093TIP3 OH213852 8.800 10.218 3.687 -0.6268 0.4163 -0.2491 19093TIP3 H113853 8.895 10.205 3.696 -0.3610 2.9289 2.0421 19093TIP3 H213854 8.763 10.164 3.757 -1.1544 -1.9264 -2.2011 19094TIP3 OH213855 10.609 2.275 2.501 0.0333 0.0218 -0.1751 19094TIP3 H113856 10.675 2.263 2.433 0.2613 0.5081 -0.0501 19094TIP3 H213857 10.649 2.338 2.561 -0.4833 0.2022 -0.0159 19095TIP3 OH213858 1.825 1.039 4.995 0.0975 -0.1468 0.0540 19095TIP3 H113859 1.873 0.983 4.934 1.4103 1.0450 -0.0414 19095TIP3 H213860 1.853 1.128 4.974 -1.0410 0.4695 0.9952 19096TIP3 OH213861 1.257 2.836 11.127 0.2919 0.6632 0.4374 19096TIP3 H113862 1.268 2.742 11.141 0.0086 0.5584 -0.0590 19096TIP3 H213863 1.340 2.874 11.157 0.4796 0.2389 0.4584 19097TIP3 OH213864 11.010 9.195 2.514 -0.3839 -0.0360 0.4845 19097TIP3 H113865 11.067 9.189 2.591 -0.5405 -0.4517 0.5670 19097TIP3 H213866 11.069 9.181 2.440 -0.4438 -0.9301 0.5898 19098TIP3 OH213867 6.884 0.737 0.026 -0.8592 0.5414 0.0631 19098TIP3 H113868 6.830 0.661 0.006 2.6794 -2.0343 -0.5342 19098TIP3 H213869 6.924 0.717 0.111 1.9361 0.4842 -1.1588 19099TIP3 OH213870 10.028 5.316 13.461 -0.5185 -0.6592 -0.0376 19099TIP3 H113871 9.975 5.362 13.526 0.6756 -0.0898 0.5686 19099TIP3 H213872 10.060 5.384 13.402 -2.8361 -1.3234 -2.2512 19100TIP3 OH213873 7.398 7.974 0.658 -0.5685 -0.3433 0.1252 19100TIP3 H113874 7.405 8.062 0.622 1.5903 -0.2999 0.4839 19100TIP3 H213875 7.377 7.988 0.750 0.1605 -0.1557 0.2734 19101TIP3 OH213876 2.597 0.998 12.100 -0.1153 0.0311 -0.0218 19101TIP3 H113877 2.521 1.030 12.149 -0.3760 -1.5569 0.6863 19101TIP3 H213878 2.561 0.940 12.034 0.4466 -0.6531 0.2494 19102TIP3 OH213879 4.397 5.483 12.964 0.1720 -0.2828 0.5378 19102TIP3 H113880 4.363 5.560 13.010 1.0528 -0.1311 0.9541 19102TIP3 H213881 4.410 5.512 12.874 -0.4754 -0.2523 0.4480 19103TIP3 OH213882 4.708 8.295 2.857 -0.9690 -0.1404 0.6868 19103TIP3 H113883 4.684 8.350 2.783 -0.4865 0.2147 0.7951 19103TIP3 H213884 4.646 8.222 2.853 -1.6485 0.4347 0.5747 19104TIP3 OH213885 7.140 9.012 11.833 0.5998 -0.4350 0.1457 19104TIP3 H113886 7.087 9.076 11.881 0.0205 -0.4858 -0.4051 19104TIP3 H213887 7.085 8.933 11.832 1.2701 -0.9143 0.7437 19105TIP3 OH213888 6.327 2.306 2.409 0.1459 -0.0319 0.4816 19105TIP3 H113889 6.348 2.344 2.494 0.7015 -3.2852 1.9468 19105TIP3 H213890 6.231 2.309 2.404 -0.0171 -1.4603 2.1149 19106TIP3 OH213891 4.753 3.050 1.506 -0.4608 -0.4282 -0.3840 19106TIP3 H113892 4.699 3.110 1.559 0.1451 -0.8540 0.7383 19106TIP3 H213893 4.834 3.098 1.492 0.9508 -1.7331 2.4337 19107TIP3 OH213894 9.944 4.294 1.429 0.7056 -0.3708 -0.6361 19107TIP3 H113895 10.011 4.345 1.475 2.1638 -2.3032 -0.4934 19107TIP3 H213896 9.988 4.212 1.408 -1.0596 -0.9394 -2.2895 19108TIP3 OH213897 11.074 2.802 10.441 -0.1022 0.4694 -0.0911 19108TIP3 H113898 11.101 2.787 10.531 -0.8431 1.2682 0.2752 19108TIP3 H213899 11.140 2.862 10.405 0.9318 -0.8576 -0.5100 19109TIP3 OH213900 3.847 10.317 9.547 -0.3228 -0.3033 0.0569 19109TIP3 H113901 3.921 10.314 9.607 -1.1948 2.8367 1.5384 19109TIP3 H213902 3.785 10.377 9.589 -1.6554 0.9059 -3.2584 19110TIP3 OH213903 1.635 1.544 0.225 0.1425 -0.5746 0.7918 19110TIP3 H113904 1.675 1.457 0.228 -2.2482 -1.7448 1.0025 19110TIP3 H213905 1.629 1.571 0.316 1.8460 0.3728 0.6844 19111TIP3 OH213906 2.574 3.189 9.935 0.4075 0.2976 0.0498 19111TIP3 H113907 2.653 3.242 9.945 0.5216 -0.1792 1.8678 19111TIP3 H213908 2.502 3.249 9.956 0.2269 0.7218 -1.5708 19112TIP3 OH213909 7.004 9.561 11.141 -0.3132 -0.1909 0.9270 19112TIP3 H113910 6.910 9.575 11.135 -0.2691 0.2819 1.2845 19112TIP3 H213911 7.013 9.473 11.177 -0.6453 0.4158 2.6047 19113TIP3 OH213912 4.289 11.524 12.904 0.4061 -0.2909 0.1402 19113TIP3 H113913 4.345 11.602 12.897 -0.5069 0.3374 -0.5176 19113TIP3 H213914 4.349 11.453 12.925 1.0168 0.9462 3.0048 19114TIP3 OH213915 3.782 8.124 3.727 -0.2658 0.6289 0.2987 19114TIP3 H113916 3.752 8.214 3.714 0.0679 0.5982 -0.8285 19114TIP3 H213917 3.833 8.105 3.648 -1.4153 -0.9961 -0.1049 19115TIP3 OH213918 6.815 1.035 10.322 -0.0945 -0.0773 0.2649 19115TIP3 H113919 6.738 0.994 10.361 -1.4193 -0.0054 -2.0948 19115TIP3 H213920 6.806 1.020 10.228 2.8995 -0.2357 -0.1210 19116TIP3 OH213921 10.717 2.609 3.986 0.0392 -0.5110 0.0709 19116TIP3 H113922 10.734 2.588 4.078 -0.1282 0.1602 0.2604 19116TIP3 H213923 10.727 2.525 3.940 2.7361 -0.4318 0.3195 19117TIP3 OH213924 4.822 4.080 12.752 -0.3488 -0.0236 -0.1443 19117TIP3 H113925 4.864 4.012 12.805 -0.4310 -1.2262 -1.5639 19117TIP3 H213926 4.733 4.086 12.788 0.1406 0.5099 1.0309 19118TIP3 OH213927 9.164 5.768 3.061 -0.0581 0.6568 1.1471 19118TIP3 H113928 9.238 5.708 3.054 1.2507 2.3501 -0.3585 19118TIP3 H213929 9.188 5.843 3.007 -2.2989 1.8802 1.7119 19119TIP3 OH213930 11.192 4.859 0.406 0.3160 0.3531 0.5451 19119TIP3 H113931 11.213 4.861 0.499 -0.9085 -3.4824 1.0853 19119TIP3 H213932 11.098 4.838 0.403 0.2827 0.5599 -1.5689 19120TIP3 OH213933 10.166 4.731 12.821 -0.4528 0.2406 -0.6015 19120TIP3 H113934 10.138 4.732 12.912 1.2410 -0.1813 -0.0464 19120TIP3 H213935 10.203 4.817 12.805 -0.6369 0.2737 -0.8685 19121TIP3 OH213936 2.133 9.973 9.176 -0.1524 0.0677 -0.0388 19121TIP3 H113937 2.213 9.922 9.165 -0.8920 -1.1399 -0.0358 19121TIP3 H213938 2.107 9.999 9.087 -0.0226 0.0377 -0.0841 19122TIP3 OH213939 10.500 4.087 13.139 -0.1048 -0.3164 -0.1323 19122TIP3 H113940 10.438 4.156 13.161 0.2181 0.5861 -1.8765 19122TIP3 H213941 10.447 4.017 13.100 -0.8350 -2.3788 3.9810 19123TIP3 OH213942 9.114 9.572 4.695 0.1432 0.7840 -0.2936 19123TIP3 H113943 9.164 9.500 4.656 -2.3006 0.3025 -2.8656 19123TIP3 H213944 9.107 9.637 4.624 -1.4408 1.5354 0.4959 19124TIP3 OH213945 10.071 4.708 1.370 -0.3524 0.0071 0.1022 19124TIP3 H113946 9.991 4.665 1.399 0.6285 -0.6486 2.0200 19124TIP3 H213947 10.070 4.793 1.415 0.5223 -0.4462 1.0066 19125TIP3 OH213948 3.862 4.839 1.397 0.4695 0.3474 0.4717 19125TIP3 H113949 3.829 4.904 1.460 0.2844 2.3775 -1.6224 19125TIP3 H213950 3.783 4.805 1.354 0.7433 1.1278 -0.6773 19126TIP3 OH213951 1.444 5.541 3.570 -0.2689 0.1547 0.0019 19126TIP3 H113952 1.484 5.600 3.633 0.6463 -1.3390 0.8741 19126TIP3 H213953 1.497 5.551 3.491 -1.0275 1.5547 -0.3554 19127TIP3 OH213954 9.387 5.540 8.576 -0.4451 -0.5192 -0.1134 19127TIP3 H113955 9.450 5.612 8.583 1.0427 -1.7873 -0.0291 19127TIP3 H213956 9.340 5.557 8.494 -0.3154 0.6890 0.0450 19128TIP3 OH213957 10.453 6.666 12.173 -0.5105 -0.4115 -0.3487 19128TIP3 H113958 10.443 6.731 12.242 0.7404 -0.6261 0.0736 19128TIP3 H213959 10.431 6.583 12.215 0.9990 -0.6428 0.0511 19129TIP3 OH213960 11.323 5.037 13.458 0.6170 0.0972 -0.2286 19129TIP3 H113961 11.227 5.035 13.458 0.6115 0.3086 -0.4966 19129TIP3 H213962 11.348 4.996 13.375 0.7751 -0.5483 0.1303 19130TIP3 OH213963 8.182 0.668 3.448 0.7638 -0.5174 0.1650 19130TIP3 H113964 8.241 0.604 3.409 2.1501 0.6631 0.2391 19130TIP3 H213965 8.110 0.677 3.385 2.8417 1.2101 -2.1382 19131TIP3 OH213966 4.061 1.724 9.965 0.9789 0.1737 -0.3445 19131TIP3 H113967 4.055 1.814 9.931 0.6278 0.7076 1.0777 19131TIP3 H213968 3.989 1.678 9.922 -0.3153 1.1829 0.6686 19132TIP3 OH213969 9.775 6.248 8.978 0.3551 -0.0000 -0.3850 19132TIP3 H113970 9.723 6.197 8.915 0.0914 -0.0165 -0.1567 19132TIP3 H213971 9.765 6.201 9.060 0.0943 0.4275 -0.1684 19133TIP3 OH213972 1.679 2.713 3.589 -0.8092 -0.0495 -0.3329 19133TIP3 H113973 1.586 2.732 3.598 -0.4793 0.4456 3.7339 19133TIP3 H213974 1.694 2.638 3.646 1.3261 -0.0362 -0.7939 19134TIP3 OH213975 6.815 1.850 9.355 -0.6248 0.1386 -0.2797 19134TIP3 H113976 6.729 1.850 9.314 -0.6701 -0.5072 -0.1956 19134TIP3 H213977 6.869 1.794 9.299 0.0259 1.3564 -0.8987 19135TIP3 OH213978 2.502 5.549 2.526 0.1024 0.2020 -0.0400 19135TIP3 H113979 2.557 5.585 2.455 -0.4729 1.0585 -0.0612 19135TIP3 H213980 2.514 5.455 2.519 -0.0578 0.2578 -1.3848 19136TIP3 OH213981 3.145 9.644 0.976 0.0510 -0.3470 0.5784 19136TIP3 H113982 3.223 9.699 0.961 -0.3028 0.4110 1.3958 19136TIP3 H213983 3.105 9.682 1.054 -1.9300 0.1772 -0.6390 19137TIP3 OH213984 3.204 0.809 12.764 0.9054 -0.4280 0.3036 19137TIP3 H113985 3.261 0.789 12.838 -1.4373 -0.2681 2.2965 19137TIP3 H213986 3.145 0.877 12.797 0.4227 0.4470 -2.1074 19138TIP3 OH213987 9.059 4.797 8.577 0.1691 0.3755 0.3100 19138TIP3 H113988 8.972 4.772 8.545 -0.2283 1.9690 0.0551 19138TIP3 H213989 9.092 4.719 8.621 -0.7427 -0.7417 -0.9374 19139TIP3 OH213990 4.604 11.436 9.450 0.3596 0.1249 0.2112 19139TIP3 H113991 4.675 11.498 9.432 1.3569 -0.2618 2.4696 19139TIP3 H213992 4.648 11.351 9.456 -0.2649 -0.1365 1.5284 19140TIP3 OH213993 9.319 11.445 12.694 0.0537 0.3794 0.0545 19140TIP3 H113994 9.258 11.495 12.641 0.2793 1.2359 0.5886 19140TIP3 H213995 9.375 11.399 12.631 -1.3502 -0.7164 -0.4423 19141TIP3 OH213996 6.169 4.116 10.081 0.0896 -0.1919 -0.0280 19141TIP3 H113997 6.153 4.183 10.147 -0.6966 -0.9194 0.5306 19141TIP3 H213998 6.090 4.118 10.026 -0.7047 -1.7643 0.9775 19142TIP3 OH213999 0.055 5.254 3.701 -0.2569 -0.0988 -0.0933 19142TIP3 H114000 0.124 5.320 3.706 -0.3523 0.1989 -2.0002 19142TIP3 H214001 0.097 5.172 3.727 0.3399 0.3872 0.4848 19143TIP3 OH214002 4.683 1.154 4.152 -0.1291 -0.3498 0.2634 19143TIP3 H114003 4.686 1.067 4.112 -1.1303 -1.1276 1.8011 19143TIP3 H214004 4.617 1.201 4.100 -0.4527 -0.8981 0.1721 19144TIP3 OH214005 5.816 4.236 4.490 -0.2011 0.2444 0.5811 19144TIP3 H114006 5.721 4.226 4.490 -0.5041 2.6133 -0.0773 19144TIP3 H214007 5.848 4.162 4.542 -2.2962 -1.2560 -0.1128 19145TIP3 OH214008 1.708 10.430 2.232 -0.1634 -0.2420 -0.0620 19145TIP3 H114009 1.743 10.354 2.278 -0.4351 -1.0804 -1.1856 19145TIP3 H214010 1.777 10.453 2.170 -0.3697 -0.0250 -0.2107 19146TIP3 OH214011 5.576 10.815 11.225 0.1230 -0.8760 0.4659 19146TIP3 H114012 5.578 10.910 11.242 -1.2982 -0.9022 0.9096 19146TIP3 H214013 5.569 10.808 11.130 3.3179 -0.6339 0.1073 19147TIP3 OH214014 4.321 3.840 3.388 0.1538 -0.0685 -0.0380 19147TIP3 H114015 4.229 3.834 3.362 0.6776 0.1894 -2.1121 19147TIP3 H214016 4.352 3.922 3.347 1.6406 -0.8718 -0.5874 19148TIP3 OH214017 7.094 4.229 3.184 -0.1479 1.0310 0.0918 19148TIP3 H114018 7.130 4.313 3.214 -0.7238 1.2864 0.0760 19148TIP3 H214019 7.139 4.211 3.102 -0.3709 1.5650 -0.1493 19149TIP3 OH214020 10.013 9.174 9.250 -0.0108 0.3962 0.1613 19149TIP3 H114021 10.096 9.186 9.204 -1.5315 2.0017 -2.4530 19149TIP3 H214022 10.033 9.195 9.341 2.1276 2.6152 -0.6872 19150TIP3 OH214023 6.661 0.672 1.333 0.2576 -0.6101 0.3490 19150TIP3 H114024 6.657 0.589 1.286 0.6698 -0.1629 -0.4997 19150TIP3 H214025 6.712 0.653 1.411 1.8424 -0.7911 -0.6840 19151TIP3 OH214026 4.787 6.653 1.395 0.1371 -0.0330 0.4850 19151TIP3 H114027 4.762 6.562 1.409 0.3274 0.1019 1.7573 19151TIP3 H214028 4.822 6.654 1.305 -0.3998 -1.0824 0.2492 19152TIP3 OH214029 6.838 5.334 5.104 0.0620 0.2091 0.3545 19152TIP3 H114030 6.760 5.386 5.125 0.6847 1.8953 -1.3014 19152TIP3 H214031 6.810 5.276 5.033 0.1465 0.3646 0.1941 19153TIP3 OH214032 2.031 4.960 1.838 -0.2331 0.4292 0.5777 19153TIP3 H114033 1.999 5.046 1.868 -3.5876 -0.6400 0.4123 19153TIP3 H214034 1.999 4.952 1.749 0.7571 -0.6958 0.2988 19154TIP3 OH214035 9.855 10.583 0.642 -0.9372 0.0576 0.2631 19154TIP3 H114036 9.809 10.660 0.674 0.9704 1.4051 -0.0586 19154TIP3 H214037 9.883 10.537 0.722 -0.1417 0.9517 0.5278 19155TIP3 OH214038 7.877 7.961 9.517 0.3821 -0.4100 -0.6125 19155TIP3 H114039 7.799 8.010 9.491 -0.2993 -2.4962 -2.9837 19155TIP3 H214040 7.938 7.973 9.445 1.3305 -0.7326 0.1130 19156TIP3 OH214041 5.767 11.552 13.442 0.5531 -0.6154 0.4274 19156TIP3 H114042 5.851 11.560 13.398 -0.6230 -1.6196 -2.2176 19156TIP3 H214043 5.703 11.544 13.371 -1.8132 0.2326 2.3157 19157TIP3 OH214044 3.868 4.321 0.166 0.1571 -0.0915 0.0873 19157TIP3 H114045 3.919 4.246 0.198 -0.3671 -0.5837 -0.2111 19157TIP3 H214046 3.827 4.289 0.086 -1.9947 -0.2819 1.1937 19158TIP3 OH214047 3.622 1.411 0.630 -0.0102 0.3567 -0.7408 19158TIP3 H114048 3.656 1.449 0.711 -0.3628 1.4389 -1.0873 19158TIP3 H214049 3.539 1.370 0.656 0.4624 -0.3701 -0.3292 19159TIP3 OH214050 6.313 5.079 0.346 0.3201 -0.0977 0.5043 19159TIP3 H114051 6.279 5.135 0.416 -0.7496 1.8996 -1.4930 19159TIP3 H214052 6.403 5.060 0.373 -0.2069 0.1651 2.6434 19160TIP3 OH214053 10.281 7.549 7.824 -0.0016 0.4173 0.1690 19160TIP3 H114054 10.310 7.632 7.861 -0.3804 0.0631 1.3310 19160TIP3 H214055 10.362 7.506 7.795 0.0479 1.9015 -2.1016 19161TIP3 OH214056 8.816 2.667 9.965 0.1404 0.4450 0.0291 19161TIP3 H114057 8.829 2.717 9.884 -2.4545 -2.2188 -2.2495 19161TIP3 H214058 8.827 2.576 9.939 -2.4104 -0.6179 2.2664 19162TIP3 OH214059 2.806 3.774 0.770 -0.0830 -0.0497 0.3670 19162TIP3 H114060 2.738 3.758 0.835 1.8120 2.6225 3.3083 19162TIP3 H214061 2.795 3.866 0.745 0.8726 -0.2930 -1.0891 19163TIP3 OH214062 5.683 8.780 1.742 0.6823 -0.1329 0.1702 19163TIP3 H114063 5.713 8.764 1.652 1.7999 -2.1776 0.8332 19163TIP3 H214064 5.762 8.807 1.789 0.3120 -0.0277 0.7365 19164TIP3 OH214065 10.267 0.573 3.441 -0.3790 -0.2618 -0.4886 19164TIP3 H114066 10.189 0.617 3.476 -1.1560 -0.7830 -1.4994 19164TIP3 H214067 10.334 0.585 3.509 -1.4571 -0.1643 0.6048 19165TIP3 OH214068 -0.002 8.688 1.688 0.0680 -0.2373 0.4066 19165TIP3 H114069 0.016 8.598 1.718 1.2919 -0.1343 0.0229 19165TIP3 H214070 0.012 8.742 1.766 5.1353 0.2595 -0.5368 19166TIP3 OH214071 9.142 2.645 3.599 -0.1147 -0.0104 0.2507 19166TIP3 H114072 9.073 2.667 3.661 -0.9315 -1.6229 -0.0380 19166TIP3 H214073 9.100 2.651 3.513 0.1017 -0.9173 0.0695 19167TIP3 OH214074 6.764 4.625 13.425 0.1941 0.6645 -0.0856 19167TIP3 H114075 6.724 4.566 13.489 0.4393 -0.5925 -1.0527 19167TIP3 H214076 6.697 4.634 13.356 1.1974 -0.7790 -1.3066 19168TIP3 OH214077 3.399 3.393 11.976 -0.2503 0.1587 -0.4252 19168TIP3 H114078 3.443 3.471 12.007 -1.4109 0.4502 0.5814 19168TIP3 H214079 3.469 3.336 11.943 0.5902 1.6451 -1.2770 19169TIP3 OH214080 8.661 0.864 3.814 0.1528 0.1539 0.0902 19169TIP3 H114081 8.638 0.804 3.743 2.0076 -0.6424 0.0963 19169TIP3 H214082 8.664 0.809 3.892 0.2616 0.5920 0.3968 19170TIP3 OH214083 7.389 2.524 1.566 0.4179 -0.1247 0.4971 19170TIP3 H114084 7.368 2.442 1.611 -0.9624 -0.1894 -0.2148 19170TIP3 H214085 7.484 2.528 1.566 0.4999 -1.5763 0.8180 19171TIP3 OH214086 6.962 4.281 11.191 -0.1157 0.4935 0.3126 19171TIP3 H114087 7.018 4.358 11.203 0.1550 0.2436 0.6537 19171TIP3 H214088 6.968 4.261 11.097 3.2212 -1.6634 0.8389 19172TIP3 OH214089 7.459 8.124 4.014 0.0200 -0.2628 0.4417 19172TIP3 H114090 7.494 8.213 4.025 0.9474 -0.5512 -0.0767 19172TIP3 H214091 7.496 8.094 3.931 -0.6934 -0.9545 0.3616 19173TIP3 OH214092 3.410 0.946 1.320 0.9069 0.1473 0.5393 19173TIP3 H114093 3.489 0.977 1.276 -0.6317 2.8720 -0.5201 19173TIP3 H214094 3.438 0.865 1.364 4.2579 1.0132 0.2996 19174TIP3 OH214095 3.124 4.466 11.099 -0.1240 -0.2361 0.7968 19174TIP3 H114096 3.149 4.470 11.007 -1.4356 -0.0428 0.4349 19174TIP3 H214097 3.067 4.390 11.106 -1.4697 0.7413 1.0573 19175TIP3 OH214098 8.437 0.363 1.704 0.3366 -0.1146 0.1514 19175TIP3 H114099 8.344 0.340 1.709 0.3262 -0.3667 -0.9462 19175TIP3 H214100 8.437 0.459 1.697 0.2324 -0.0059 1.4197 19176TIP3 OH214101 2.598 10.483 11.325 0.6440 -0.0134 -0.1252 19176TIP3 H114102 2.664 10.437 11.376 0.7557 0.3547 0.0659 19176TIP3 H214103 2.561 10.416 11.267 2.1618 0.0650 -1.2423 19177TIP3 OH214104 5.254 6.119 0.849 0.3287 -0.2265 0.1009 19177TIP3 H114105 5.310 6.086 0.919 0.3969 0.3395 0.3136 19177TIP3 H214106 5.266 6.056 0.777 1.3300 -0.0515 0.0968 19178TIP3 OH214107 5.357 10.196 12.804 0.0764 -0.1702 -0.6362 19178TIP3 H114108 5.305 10.232 12.876 1.8391 0.4036 0.4153 19178TIP3 H214109 5.322 10.238 12.726 -1.1796 0.0072 -0.0185 19179TIP3 OH214110 7.354 2.448 2.811 -0.1914 0.3522 -0.1460 19179TIP3 H114111 7.434 2.399 2.793 -0.0846 0.1538 0.8153 19179TIP3 H214112 7.384 2.524 2.862 -0.6087 0.3047 0.1681 19180TIP3 OH214113 8.657 5.753 9.025 0.5760 -0.2614 0.5061 19180TIP3 H114114 8.595 5.712 9.084 -0.0656 0.3547 0.2755 19180TIP3 H214115 8.684 5.834 9.069 0.5406 -0.0907 0.2219 19181TIP3 OH214116 4.152 0.946 11.653 0.0957 0.4225 -0.2832 19181TIP3 H114117 4.148 0.850 11.644 0.3743 0.2170 1.5012 19181TIP3 H214118 4.167 0.977 11.564 -1.6026 -1.0897 -1.1660 19182TIP3 OH214119 8.367 9.769 8.719 0.1984 0.3799 0.9647 19182TIP3 H114120 8.357 9.677 8.695 0.3335 0.6116 -0.0447 19182TIP3 H214121 8.449 9.796 8.676 -0.7316 1.4127 -0.2533 19183TIP3 OH214122 9.667 6.469 0.796 -0.4227 0.0255 0.0525 19183TIP3 H114123 9.596 6.517 0.752 -0.0455 2.6432 2.0413 19183TIP3 H214124 9.623 6.395 0.838 -1.7154 0.6843 -0.0884 19184TIP3 OH214125 7.391 8.928 0.084 0.6653 0.1682 -0.3773 19184TIP3 H114126 7.308 8.925 0.035 0.3870 2.4952 -0.1943 19184TIP3 H214127 7.415 8.837 0.096 -1.7678 -0.5907 -0.6310 19185TIP3 OH214128 6.906 3.645 3.575 0.8149 -0.2590 0.0761 19185TIP3 H114129 6.873 3.714 3.632 0.4268 -1.3338 1.1782 19185TIP3 H214130 6.831 3.623 3.519 1.6105 1.8400 -1.9844 19186TIP3 OH214131 2.771 4.095 1.740 -0.0234 -0.4562 0.4062 19186TIP3 H114132 2.783 4.006 1.771 1.1579 -0.2858 0.4631 19186TIP3 H214133 2.859 4.127 1.723 -0.3713 0.9661 1.1328 19187TIP3 OH214134 9.542 11.063 3.247 0.5515 0.1857 -0.5907 19187TIP3 H114135 9.453 11.096 3.260 0.0051 -1.6454 0.6908 19187TIP3 H214136 9.576 11.052 3.336 1.0433 -1.6486 -0.9590 19188TIP3 OH214137 3.956 10.858 0.409 -0.0680 -0.0237 -0.3610 19188TIP3 H114138 3.949 10.929 0.472 -0.0957 0.8093 -1.2775 19188TIP3 H214139 3.972 10.901 0.325 1.0693 -1.1391 -0.7697 19189TIP3 OH214140 0.608 3.586 12.576 0.2465 -0.1932 0.2656 19189TIP3 H114141 0.684 3.549 12.621 0.2357 0.7132 1.0689 19189TIP3 H214142 0.547 3.513 12.566 0.6994 -0.6439 0.7501 19190TIP3 OH214143 11.537 8.072 1.310 -0.2268 -0.1844 0.5327 19190TIP3 H114144 11.465 8.070 1.373 -1.4375 -0.9420 -0.8070 19190TIP3 H214145 11.496 8.097 1.227 0.9269 -1.2019 -0.3936 19191TIP3 OH214146 2.610 10.223 12.941 0.1185 -0.0551 0.3968 19191TIP3 H114147 2.610 10.252 12.850 2.1017 -2.4308 -0.4794 19191TIP3 H214148 2.544 10.153 12.944 1.7532 -1.6773 0.0838 19192TIP3 OH214149 2.448 9.803 4.098 0.1759 -0.1585 0.8278 19192TIP3 H114150 2.386 9.758 4.039 0.8579 -0.6195 0.4526 19192TIP3 H214151 2.479 9.734 4.157 0.7437 -0.0540 0.6577 19193TIP3 OH214152 11.596 6.867 10.735 0.0231 0.0725 0.6606 19193TIP3 H114153 11.515 6.899 10.775 0.0437 0.6954 0.2165 19193TIP3 H214154 11.609 6.780 10.773 -1.6522 -0.6618 -0.3892 19194TIP3 OH214155 5.713 11.398 2.384 0.0102 -0.1461 0.1237 19194TIP3 H114156 5.755 11.473 2.426 0.4133 -1.2643 1.7981 19194TIP3 H214157 5.782 11.361 2.329 1.0731 -1.4756 2.2201 19195TIP3 OH214158 9.677 10.012 0.906 0.2556 -0.0231 0.6006 19195TIP3 H114159 9.741 9.957 0.861 -0.4257 -0.5571 0.2718 19195TIP3 H214160 9.669 9.974 0.993 0.2979 -0.0242 0.6040 19196TIP3 OH214161 4.848 11.232 0.746 0.2654 0.1059 -0.1203 19196TIP3 H114162 4.774 11.212 0.689 1.0142 -3.6366 -0.0462 19196TIP3 H214163 4.925 11.204 0.696 1.3116 0.6755 1.1019 19197TIP3 OH214164 8.778 1.569 3.630 0.2177 -0.4086 -0.2355 19197TIP3 H114165 8.732 1.487 3.642 0.5998 -0.7257 -0.9204 19197TIP3 H214166 8.833 1.577 3.709 0.0616 -0.7267 -0.0925 19198TIP3 OH214167 7.139 9.385 12.393 0.5471 -0.1624 -0.0933 19198TIP3 H114168 7.195 9.443 12.445 1.8609 -0.0071 -1.5947 19198TIP3 H214169 7.164 9.403 12.302 -1.3792 -0.7135 -0.7847 19199TIP3 OH214170 6.240 7.702 2.583 0.8391 0.5956 -0.4139 19199TIP3 H114171 6.316 7.711 2.640 0.9260 1.0595 -0.5930 19199TIP3 H214172 6.267 7.744 2.501 0.4243 0.6763 -0.5113 19200TIP3 OH214173 5.363 2.815 13.537 0.7171 0.0416 0.0629 19200TIP3 H114174 5.413 2.785 13.612 -1.6205 -1.0182 1.2963 19200TIP3 H214175 5.406 2.775 13.462 1.9619 -0.4444 1.0078 19201TIP3 OH214176 6.971 3.603 11.080 0.0730 0.9794 0.1267 19201TIP3 H114177 7.060 3.634 11.090 0.8422 -1.0836 0.2442 19201TIP3 H214178 6.928 3.667 11.024 2.3499 0.7340 -2.0302 19202TIP3 OH214179 8.397 11.484 13.503 -0.1654 -0.5453 0.8043 19202TIP3 H114180 8.449 11.446 13.432 -2.2493 1.5632 -2.0818 19202TIP3 H214181 8.328 11.419 13.519 0.2079 -0.9575 0.7604 19203TIP3 OH214182 9.334 11.141 1.360 -0.4801 -0.8524 -0.5941 19203TIP3 H114183 9.298 11.200 1.427 0.2662 -0.1096 -0.8253 19203TIP3 H214184 9.425 11.127 1.387 0.1976 0.4255 -2.0733 19204TIP3 OH214185 8.159 8.439 0.558 -0.0411 -0.3822 -0.3044 19204TIP3 H114186 8.123 8.506 0.499 0.1041 -0.6297 -0.6730 19204TIP3 H214187 8.220 8.389 0.504 -0.8037 -1.3775 -0.2675 19205TIP3 OH214188 8.635 1.521 10.539 0.1118 -0.2292 0.5539 19205TIP3 H114189 8.689 1.544 10.463 -0.2351 -2.3923 -0.4373 19205TIP3 H214190 8.685 1.552 10.614 1.8442 -0.4725 -0.4377 19206TIP3 OH214191 6.855 1.419 12.849 0.7067 0.1911 -0.1781 19206TIP3 H114192 6.934 1.415 12.902 1.5117 -1.2128 -1.4090 19206TIP3 H214193 6.829 1.328 12.837 -1.4897 0.6251 0.7080 19207TIP3 OH214194 2.606 4.768 0.162 -0.5917 -0.2683 -0.0729 19207TIP3 H114195 2.557 4.848 0.140 0.5666 0.0297 -1.8388 19207TIP3 H214196 2.569 4.701 0.104 -0.0622 -0.4513 -0.2037 19208TIP3 OH214197 2.697 5.537 2.332 -0.0191 0.4411 -0.5063 19208TIP3 H114198 2.651 5.470 2.281 0.3231 1.0327 -1.6242 19208TIP3 H214199 2.731 5.598 2.266 3.0393 -0.3893 0.1474 19209TIP3 OH214200 10.253 6.120 2.752 0.1597 0.4329 -0.8916 19209TIP3 H114201 10.322 6.097 2.690 0.1069 -0.2651 -0.6999 19209TIP3 H214202 10.201 6.040 2.761 -0.5526 0.8842 -0.8720 19210TIP3 OH214203 9.974 6.984 3.102 0.1534 0.1583 1.1069 19210TIP3 H114204 9.880 6.999 3.102 0.3908 2.0928 2.3063 19210TIP3 H214205 10.000 6.996 3.194 1.4550 -1.1934 0.9519 19211TIP3 OH214206 11.376 9.812 1.267 -0.0891 0.6813 -0.3411 19211TIP3 H114207 11.353 9.886 1.323 1.1113 0.4274 0.5200 19211TIP3 H214208 11.295 9.763 1.258 -0.1827 0.4128 1.6710 19212TIP3 OH214209 0.396 3.574 1.537 -0.3491 -0.8997 0.2060 19212TIP3 H114210 0.357 3.541 1.456 0.4580 -1.3098 -0.0296 19212TIP3 H214211 0.439 3.498 1.576 0.8693 -0.3099 0.0543 19213TIP3 OH214212 7.395 9.633 9.431 -0.5554 0.2473 -0.9018 19213TIP3 H114213 7.389 9.663 9.341 1.8338 2.1480 -0.5491 19213TIP3 H214214 7.462 9.689 9.470 0.1298 -1.9968 1.4320 19214TIP3 OH214215 10.855 9.709 1.079 0.2821 -0.2240 0.0530 19214TIP3 H114216 10.806 9.628 1.092 0.9453 -0.5811 0.3525 19214TIP3 H214217 10.808 9.774 1.132 1.8297 -1.2285 2.8395 19215TIP3 OH214218 10.901 6.684 8.998 -0.1541 0.0344 0.3330 19215TIP3 H114219 10.862 6.601 9.026 -2.4862 0.0524 -2.3931 19215TIP3 H214220 10.978 6.658 8.947 -0.9942 -0.5482 -0.6976 19216TIP3 OH214221 4.236 10.200 3.841 0.4134 -0.1975 -0.0704 19216TIP3 H114222 4.172 10.222 3.773 1.5441 -2.6387 -2.1079 19216TIP3 H214223 4.228 10.105 3.851 1.8693 -0.1892 1.6208 19217TIP3 OH214224 8.808 1.131 4.354 -0.3717 -0.0637 0.1880 19217TIP3 H114225 8.848 1.093 4.276 1.6604 -0.8007 1.5212 19217TIP3 H214226 8.819 1.226 4.342 -1.7529 -0.0359 -1.2251 19218TIP3 OH214227 5.645 4.446 12.058 -0.2573 0.1551 0.0751 19218TIP3 H114228 5.714 4.386 12.087 -0.1207 0.2353 -0.0842 19218TIP3 H214229 5.590 4.393 12.000 0.0673 0.2792 -0.3510 19219TIP3 OH214230 0.630 5.903 8.702 0.0055 0.3568 0.1044 19219TIP3 H114231 0.716 5.910 8.743 0.1603 -0.7957 0.0114 19219TIP3 H214232 0.568 5.906 8.774 0.2873 -1.9605 0.5473 19220TIP3 OH214233 9.268 10.326 10.084 -0.0479 0.0099 0.4713 19220TIP3 H114234 9.340 10.380 10.051 0.4448 0.2562 1.8702 19220TIP3 H214235 9.243 10.367 10.167 -0.3540 -1.3043 1.0615 19221TIP3 OH214236 4.934 0.227 1.930 -0.2772 -0.5174 0.2556 19221TIP3 H114237 4.963 0.246 2.019 1.7587 -0.6558 -0.3164 19221TIP3 H214238 4.844 0.196 1.940 -0.9517 1.6926 1.9982 19222TIP3 OH214239 2.688 3.746 11.614 0.3171 -0.2765 0.2834 19222TIP3 H114240 2.629 3.691 11.666 -1.1855 0.4779 -0.5615 19222TIP3 H214241 2.681 3.833 11.654 -0.6153 0.2420 -0.9531 19223TIP3 OH214242 3.241 0.843 11.620 -0.6125 -0.2958 0.3373 19223TIP3 H114243 3.168 0.829 11.560 -0.2914 0.0054 -0.1290 19223TIP3 H214244 3.286 0.759 11.623 0.9532 0.3739 -1.9753 19224TIP3 OH214245 7.077 9.498 13.150 -0.4015 0.1661 -0.1511 19224TIP3 H114246 7.039 9.584 13.167 0.5255 0.4374 0.6283 19224TIP3 H214247 7.001 9.440 13.140 -1.0640 1.1982 -1.5027 19225TIP3 OH214248 9.311 1.538 1.425 0.2432 0.1797 -0.2361 19225TIP3 H114249 9.380 1.495 1.475 1.4322 3.6436 1.4053 19225TIP3 H214250 9.274 1.468 1.371 0.1545 -3.5081 3.9574 19226TIP3 OH214251 10.715 1.447 2.446 0.3457 0.6617 -0.0361 19226TIP3 H114252 10.733 1.374 2.386 1.1441 -0.0173 1.0018 19226TIP3 H214253 10.795 1.498 2.446 0.3051 0.7226 0.3681 19227TIP3 OH214254 8.381 3.726 11.106 -0.1561 -0.4171 -0.1419 19227TIP3 H114255 8.459 3.692 11.061 0.1814 0.8031 -0.5417 19227TIP3 H214256 8.364 3.810 11.063 -1.1482 -0.2418 0.5598 19228TIP3 OH214257 3.877 7.920 10.270 -0.7934 -0.4278 0.2602 19228TIP3 H114258 3.871 7.950 10.360 2.2756 -1.7800 1.0183 19228TIP3 H214259 3.924 7.990 10.224 0.6968 -1.2076 0.5525 19229TIP3 OH214260 11.111 9.281 12.303 -0.4149 -0.0843 -0.3645 19229TIP3 H114261 11.033 9.233 12.277 0.6671 -1.4290 -1.2558 19229TIP3 H214262 11.078 9.364 12.337 -2.2237 -0.6779 -0.5760 19230TIP3 OH214263 0.043 5.952 10.811 0.2138 0.0567 0.2008 19230TIP3 H114264 0.022 5.929 10.902 -0.0531 -1.8591 -0.2901 19230TIP3 H214265 -0.041 5.978 10.773 0.1656 0.0244 0.2851 19231TIP3 OH214266 7.790 6.249 0.070 -0.5586 -0.4546 -0.1353 19231TIP3 H114267 7.845 6.174 0.049 -1.9199 -0.8889 -2.4991 19231TIP3 H214268 7.709 6.234 0.022 -1.2680 2.0461 0.1132 19232TIP3 OH214269 5.870 1.194 13.355 -0.3619 0.1037 0.0554 19232TIP3 H114270 5.919 1.265 13.315 -1.5538 0.4009 -0.9435 19232TIP3 H214271 5.894 1.197 13.448 -0.7516 2.0960 0.1260 19233TIP3 OH214272 8.128 5.223 2.761 -0.0294 0.2747 0.3002 19233TIP3 H114273 8.095 5.191 2.844 -1.4768 -0.3168 -0.4619 19233TIP3 H214274 8.217 5.188 2.754 -0.2333 -0.4270 1.1755 19234TIP3 OH214275 6.743 10.315 3.550 0.3729 0.2052 0.3710 19234TIP3 H114276 6.736 10.292 3.458 0.5856 -0.2178 0.4579 19234TIP3 H214277 6.834 10.342 3.561 -0.4342 3.8842 -0.3474 19235TIP3 OH214278 0.053 10.630 4.531 0.4835 0.1685 -0.4352 19235TIP3 H114279 -0.036 10.605 4.556 0.3339 1.2385 0.1787 19235TIP3 H214280 0.098 10.647 4.614 0.8795 0.8384 -0.7726 19236TIP3 OH214281 1.897 5.251 0.787 0.1620 -0.3043 -0.3526 19236TIP3 H114282 1.861 5.328 0.831 0.9288 -0.4599 0.5805 19236TIP3 H214283 1.821 5.196 0.768 -0.3199 0.3760 -0.4200 19237TIP3 OH214284 1.937 1.641 0.249 0.3130 0.0315 0.3323 19237TIP3 H114285 1.950 1.702 0.177 -0.2660 -0.7914 -0.4840 19237TIP3 H214286 1.849 1.661 0.281 -0.0285 -0.6023 -0.1798 19238TIP3 OH214287 1.924 4.256 3.105 -0.1008 -0.7983 0.2441 19238TIP3 H114288 1.850 4.196 3.105 0.1198 -1.0998 -1.0886 19238TIP3 H214289 1.922 4.297 3.019 -0.0549 0.8903 1.0244 19239TIP3 OH214290 4.889 7.258 9.738 -0.1389 0.4420 0.2805 19239TIP3 H114291 4.940 7.272 9.658 -0.7671 -2.1985 -0.7147 19239TIP3 H214292 4.799 7.281 9.713 -0.5182 -1.3341 -0.2037 19240TIP3 OH214293 6.727 9.974 2.625 0.1838 -0.0777 -0.1142 19240TIP3 H114294 6.637 9.939 2.627 -0.0403 0.4370 -0.8301 19240TIP3 H214295 6.741 10.006 2.714 0.0614 -1.1377 0.3082 19241TIP3 OH214296 9.596 8.906 3.026 0.1355 -0.1503 0.5024 19241TIP3 H114297 9.608 8.915 2.932 1.8691 -2.8717 0.3473 19241TIP3 H214298 9.587 8.996 3.059 -0.0275 0.8770 -2.1603 19242TIP3 OH214299 1.626 2.588 4.265 -0.0181 -0.1310 -0.0621 19242TIP3 H114300 1.694 2.522 4.274 0.9924 0.8051 -0.5142 19242TIP3 H214301 1.565 2.571 4.337 0.2893 -1.4409 -0.0890 19243TIP3 OH214302 1.616 3.115 3.134 1.2426 0.6567 0.4835 19243TIP3 H114303 1.633 3.059 3.209 0.5048 0.5047 0.5436 19243TIP3 H214304 1.683 3.090 3.070 0.7684 -0.4840 0.4085 19244TIP3 OH214305 0.590 6.915 10.068 -0.1513 -0.2135 0.0780 19244TIP3 H114306 0.583 6.895 9.975 0.1639 -1.5560 0.3241 19244TIP3 H214307 0.657 6.983 10.073 1.9897 -2.1551 -0.4723 19245TIP3 OH214308 8.449 1.114 2.268 -0.3581 0.0357 0.0942 19245TIP3 H114309 8.395 1.179 2.313 1.3185 1.0164 0.7877 19245TIP3 H214310 8.420 1.030 2.302 -2.5024 0.3762 -0.7321 19246TIP3 OH214311 2.267 8.417 12.139 0.1556 0.1851 -0.4391 19246TIP3 H114312 2.359 8.400 12.161 -0.4536 -0.1393 2.1923 19246TIP3 H214313 2.261 8.400 12.045 2.9081 0.8852 -0.8190 19247TIP3 OH214314 0.596 8.182 1.421 0.4590 0.3530 -0.3304 19247TIP3 H114315 0.541 8.232 1.360 -0.1587 0.9982 0.7260 19247TIP3 H214316 0.672 8.158 1.369 0.9814 2.7476 -0.8163 19248TIP3 OH214317 11.475 1.018 11.958 -0.2756 0.1880 0.0269 19248TIP3 H114318 11.438 1.099 11.992 -0.9557 0.1719 -0.6489 19248TIP3 H214319 11.515 0.976 12.034 -2.9344 -0.5088 1.1607 19249TIP3 OH214320 2.756 1.596 1.573 0.3093 -0.5115 0.2371 19249TIP3 H114321 2.791 1.508 1.586 -0.8449 -1.0584 -0.2139 19249TIP3 H214322 2.663 1.583 1.554 0.4472 0.6700 -1.5841 19250TIP3 OH214323 10.933 6.224 11.328 -0.0938 -0.2514 0.7582 19250TIP3 H114324 10.918 6.313 11.296 -1.1837 -0.5188 0.4591 19250TIP3 H214325 10.968 6.177 11.252 0.2904 -0.1274 0.8577 19251TIP3 OH214326 0.881 2.091 13.430 0.0968 0.5616 -0.1958 19251TIP3 H114327 0.941 2.113 13.358 1.2072 1.4697 0.9644 19251TIP3 H214328 0.795 2.119 13.398 0.6354 1.3471 -1.0081 19252TIP3 OH214329 9.804 4.924 10.527 -0.3075 -0.8519 0.0754 19252TIP3 H114330 9.889 4.942 10.569 -0.2280 0.2755 -0.5226 19252TIP3 H214331 9.760 4.863 10.587 0.4786 -0.5947 0.9453 19253TIP3 OH214332 6.106 11.029 2.878 0.2816 0.1255 0.2039 19253TIP3 H114333 6.080 11.098 2.817 2.0728 1.3874 0.7921 19253TIP3 H214334 6.114 11.073 2.963 -0.4886 -1.2451 1.0325 19254TIP3 OH214335 5.554 8.963 0.014 0.1062 -0.7716 -0.0124 19254TIP3 H114336 5.579 8.956 0.107 -0.5904 -1.0575 0.1634 19254TIP3 H214337 5.634 8.991 -0.030 0.2626 0.0709 0.7741 19255TIP3 OH214338 9.137 1.502 4.691 -0.0767 -0.4225 -0.1610 19255TIP3 H114339 9.106 1.537 4.775 -1.3946 -0.9465 -0.3960 19255TIP3 H214340 9.130 1.576 4.631 -0.6584 -0.4658 -0.1527 19256TIP3 OH214341 11.096 8.927 0.092 0.8277 -0.5383 -0.8135 19256TIP3 H114342 11.037 8.857 0.121 0.8850 -0.4962 -0.5943 19256TIP3 H214343 11.177 8.911 0.141 0.6932 -0.0541 -0.4241 19257TIP3 OH214344 6.139 10.496 8.251 0.4660 0.5388 0.2955 19257TIP3 H114345 6.050 10.529 8.241 0.0171 -0.2973 1.2880 19257TIP3 H214346 6.139 10.453 8.336 1.5637 -0.2952 -0.1001 19258TIP3 OH214347 2.446 8.446 9.491 -0.2500 0.5184 -0.5123 19258TIP3 H114348 2.393 8.414 9.564 0.5208 -0.2838 -0.2898 19258TIP3 H214349 2.535 8.449 9.525 0.3771 -1.3029 -1.8333 19259TIP3 OH214350 6.660 1.187 12.520 0.4140 -0.4332 0.1919 19259TIP3 H114351 6.590 1.134 12.559 -0.5518 0.1506 -0.7072 19259TIP3 H214352 6.694 1.133 12.449 -0.2753 -0.0526 -0.4444 19260TIP3 OH214353 5.406 3.203 1.886 0.1192 0.3021 -0.2492 19260TIP3 H114354 5.388 3.288 1.926 -1.7114 0.1643 -0.6670 19260TIP3 H214355 5.453 3.153 1.953 -1.5286 0.5904 1.1888 19261TIP3 OH214356 4.306 1.002 12.123 -0.0022 0.3441 0.2605 19261TIP3 H114357 4.346 0.933 12.175 -0.7943 0.1020 0.5711 19261TIP3 H214358 4.257 0.956 12.055 1.4567 0.6659 -1.0585 19262TIP3 OH214359 9.539 1.880 4.675 0.5146 -0.2787 -0.2490 19262TIP3 H114360 9.478 1.954 4.685 1.9677 1.1092 -1.1587 19262TIP3 H214361 9.565 1.859 4.764 -2.2295 -1.8061 0.3062 19263TIP3 OH214362 4.802 2.403 12.499 -0.2182 0.5111 0.0534 19263TIP3 H114363 4.838 2.349 12.429 3.4253 -0.7588 2.6246 19263TIP3 H214364 4.854 2.484 12.497 -1.2211 1.1844 0.2892 19264TIP3 OH214365 1.407 2.344 1.894 -0.7339 0.3607 -0.0892 19264TIP3 H114366 1.378 2.320 1.983 -0.1164 -0.7308 -0.1669 19264TIP3 H214367 1.370 2.275 1.838 -0.3258 0.5214 -0.5581 19265TIP3 OH214368 6.750 0.103 2.198 -0.0557 -0.0144 0.0215 19265TIP3 H114369 6.659 0.112 2.171 0.0701 0.8621 -0.1384 19265TIP3 H214370 6.796 0.080 2.117 0.2514 2.1676 -0.4873 19266TIP3 OH214371 6.700 2.202 2.525 0.0494 -0.1241 0.0387 19266TIP3 H114372 6.699 2.235 2.435 0.7818 0.6598 0.3055 19266TIP3 H214373 6.792 2.202 2.550 0.2807 -3.5210 -0.3149 19267TIP3 OH214374 5.302 11.308 2.959 0.2017 0.1147 0.6348 19267TIP3 H114375 5.340 11.225 2.988 -0.7146 -0.8791 -0.8570 19267TIP3 H214376 5.283 11.295 2.866 1.5278 2.5947 -0.0653 19268TIP3 OH214377 8.827 3.867 11.227 0.2980 -0.1095 0.3911 19268TIP3 H114378 8.914 3.829 11.220 0.4534 -0.0610 1.8474 19268TIP3 H214379 8.840 3.953 11.267 -0.2101 0.9182 -1.4789 19269TIP3 OH214380 5.091 2.793 9.464 0.3224 -0.3399 -0.3131 19269TIP3 H114381 5.164 2.833 9.512 -1.9121 1.8474 1.5041 19269TIP3 H214382 5.014 2.845 9.489 -1.9610 -2.7339 -1.8551 19270TIP3 OH214383 0.874 4.618 2.229 -0.2968 -0.0175 -0.4198 19270TIP3 H114384 0.958 4.585 2.261 -0.3036 0.2017 -0.1709 19270TIP3 H214385 0.822 4.540 2.213 0.9775 -0.3594 -3.5138 19271TIP3 OH214386 2.298 10.218 8.738 -0.0066 0.4273 0.1713 19271TIP3 H114387 2.277 10.149 8.676 -2.3994 0.3660 0.9591 19271TIP3 H214388 2.356 10.176 8.802 -2.3885 -1.3091 1.3391 19272TIP3 OH214389 4.582 9.446 1.480 -0.2757 -0.0256 0.6403 19272TIP3 H114390 4.583 9.465 1.386 0.3105 -1.4028 0.3385 19272TIP3 H214391 4.580 9.350 1.485 0.1991 0.0142 2.0389 19273TIP3 OH214392 9.972 1.760 12.677 0.2035 0.1612 0.4797 19273TIP3 H114393 9.974 1.727 12.767 1.9359 -3.4781 -0.7268 19273TIP3 H214394 10.060 1.794 12.662 -0.3602 1.6567 0.3874 19274TIP3 OH214395 7.161 8.370 0.478 -0.1098 0.1290 -0.3174 19274TIP3 H114396 7.174 8.465 0.473 -0.5764 0.3978 2.3435 19274TIP3 H214397 7.067 8.359 0.465 0.1094 -0.1137 -1.8165 19275TIP3 OH214398 11.251 7.206 3.297 0.7735 -0.1630 0.0268 19275TIP3 H114399 11.313 7.233 3.364 1.5189 1.2010 -1.1560 19275TIP3 H214400 11.186 7.153 3.344 0.6670 1.6167 2.0352 19276TIP3 OH214401 9.494 0.005 0.598 0.1133 0.0865 -0.0425 19276TIP3 H114402 9.476 -0.047 0.676 1.0076 1.4871 1.1694 19276TIP3 H214403 9.494 0.096 0.630 -0.6213 0.7880 -1.9025 19277TIP3 OH214404 9.118 0.244 10.941 -0.0307 0.5921 0.3393 19277TIP3 H114405 9.213 0.255 10.935 0.5135 -2.9781 0.2614 19277TIP3 H214406 9.085 0.279 10.858 1.7275 -1.4962 -1.3922 19278TIP3 OH214407 10.161 9.899 12.634 -0.2869 0.3296 0.0574 19278TIP3 H114408 10.221 9.938 12.697 0.5545 2.6285 -2.0371 19278TIP3 H214409 10.204 9.909 12.550 -2.2064 -0.9356 -1.1576 19279TIP3 OH214410 5.540 6.866 4.149 0.3294 -0.2138 -0.3245 19279TIP3 H114411 5.516 6.914 4.228 0.1549 0.8867 -1.0080 19279TIP3 H214412 5.563 6.935 4.086 0.5147 -1.0600 -1.2057 19280TIP3 OH214413 7.651 11.235 13.524 0.0489 -0.0981 -0.0714 19280TIP3 H114414 7.620 11.311 13.474 -2.1421 -0.0908 1.1577 19280TIP3 H214415 7.746 11.236 13.512 -0.0241 2.0858 -1.1152 19281TIP3 OH214416 4.419 2.939 2.327 0.0620 -0.0900 -0.2476 19281TIP3 H114417 4.481 2.881 2.284 -0.8230 -0.5488 -0.9430 19281TIP3 H214418 4.349 2.951 2.263 -1.1151 -0.4873 0.9151 19282TIP3 OH214419 7.354 3.747 11.436 -0.0435 0.0075 -0.2381 19282TIP3 H114420 7.261 3.740 11.457 0.2748 0.1220 1.2665 19282TIP3 H214421 7.390 3.661 11.458 0.5356 0.5407 0.9570 19283TIP3 OH214422 5.652 10.657 9.807 0.7942 -0.2798 -0.6884 19283TIP3 H114423 5.589 10.702 9.751 -0.6199 0.3089 1.2408 19283TIP3 H214424 5.732 10.710 9.801 0.7227 -0.3187 -2.2018 19284TIP3 OH214425 3.324 1.834 9.401 -0.1133 0.2002 -0.6055 19284TIP3 H114426 3.381 1.910 9.393 0.3321 0.1236 1.3053 19284TIP3 H214427 3.241 1.862 9.363 -0.2215 1.9761 0.8059 19285TIP3 OH214428 7.185 10.592 12.599 0.0194 -0.1465 -0.2527 19285TIP3 H114429 7.149 10.678 12.575 -0.9036 -0.3982 0.1659 19285TIP3 H214430 7.252 10.612 12.664 1.2271 0.3991 -1.6074 19286TIP3 OH214431 6.706 7.330 4.161 0.3403 0.0299 -0.5752 19286TIP3 H114432 6.616 7.357 4.139 0.7360 1.4375 -0.5726 19286TIP3 H214433 6.719 7.363 4.250 0.9678 0.0994 -0.6946 19287TIP3 OH214434 9.182 2.833 2.671 -0.0538 -0.5070 0.2171 19287TIP3 H114435 9.120 2.892 2.628 1.1850 -0.0038 -0.9371 19287TIP3 H214436 9.140 2.812 2.755 -1.1295 0.9334 0.0836 19288TIP3 OH214437 6.728 0.182 10.816 -0.0017 0.2851 -0.2492 19288TIP3 H114438 6.763 0.260 10.774 -1.2862 -0.0304 -2.0014 19288TIP3 H214439 6.668 0.216 10.883 -1.4051 0.8716 -1.7302 19289TIP3 OH214440 11.098 2.980 11.410 0.6446 -0.1335 -0.2509 19289TIP3 H114441 11.051 2.941 11.484 2.1031 -0.4002 0.5764 19289TIP3 H214442 11.032 3.032 11.365 -1.0499 -2.4311 -0.5984 19290TIP3 OH214443 5.816 10.262 12.612 -0.5817 0.4398 -0.1813 19290TIP3 H114444 5.848 10.351 12.622 -1.9119 1.0551 -1.0989 19290TIP3 H214445 5.721 10.270 12.620 -0.7007 -0.9508 0.0622 19291TIP3 OH214446 0.506 4.732 11.608 -0.5350 -0.8285 0.1247 19291TIP3 H114447 0.546 4.657 11.565 -0.5497 -0.3330 -0.7746 19291TIP3 H214448 0.428 4.695 11.652 -1.4343 -1.0992 -1.6128 19292TIP3 OH214449 10.512 0.184 2.099 0.5835 -0.1666 -0.0807 19292TIP3 H114450 10.607 0.179 2.105 0.6471 0.9569 0.1181 19292TIP3 H214451 10.485 0.227 2.180 0.2883 3.1253 -1.7622 19293TIP3 OH214452 4.124 3.982 11.361 -0.4703 0.1545 -0.3999 19293TIP3 H114453 4.080 3.897 11.373 -2.0297 1.0128 0.2211 19293TIP3 H214454 4.205 3.973 11.410 -0.0015 -1.3904 -1.3565 19294TIP3 OH214455 6.491 9.337 12.603 0.0013 0.1575 -0.1629 19294TIP3 H114456 6.549 9.411 12.586 -0.0820 0.0628 -0.8908 19294TIP3 H214457 6.540 9.261 12.572 0.8833 -0.3834 2.2488 19295TIP3 OH214458 8.811 5.437 3.726 0.0084 0.0337 -0.0362 19295TIP3 H114459 8.851 5.426 3.812 -0.4219 0.9706 0.3046 19295TIP3 H214460 8.787 5.530 3.723 -0.1045 -0.0136 -1.1167 19296TIP3 OH214461 0.503 8.435 10.133 -0.1751 0.1974 -1.0063 19296TIP3 H114462 0.507 8.512 10.076 1.1121 1.9843 1.3353 19296TIP3 H214463 0.575 8.447 10.195 -2.4565 -0.7273 2.0674 19297TIP3 OH214464 0.891 3.118 5.223 0.1676 -0.5335 -0.3866 19297TIP3 H114465 0.932 3.178 5.284 1.4050 -2.0231 0.3182 19297TIP3 H214466 0.814 3.085 5.269 -1.5114 1.6667 -1.4101 19298TIP3 OH214467 8.437 8.436 3.394 0.4074 -0.1841 -0.3627 19298TIP3 H114468 8.367 8.496 3.421 1.1698 0.1990 0.8276 19298TIP3 H214469 8.433 8.436 3.298 -0.7721 0.3596 -0.3260 19299TIP3 OH214470 5.119 3.630 1.081 0.3547 0.0613 0.1065 19299TIP3 H114471 5.156 3.704 1.130 1.7761 0.3838 -1.3960 19299TIP3 H214472 5.100 3.665 0.994 0.2364 -1.1327 -0.3644 19300TIP3 OH214473 3.132 10.488 8.693 0.2141 0.2188 0.4077 19300TIP3 H114474 3.080 10.510 8.616 0.6518 1.1894 0.3720 19300TIP3 H214475 3.120 10.394 8.704 0.4448 -0.0082 -1.0683 19301TIP3 OH214476 5.402 2.815 3.177 -0.4647 0.3316 -0.0355 19301TIP3 H114477 5.327 2.866 3.207 0.1150 1.3075 -0.1768 19301TIP3 H214478 5.473 2.880 3.170 0.0660 -0.3351 -1.0708 19302TIP3 OH214479 1.616 1.308 1.560 -0.2934 -0.0284 -0.3070 19302TIP3 H114480 1.559 1.383 1.548 -0.6853 0.0767 1.8278 19302TIP3 H214481 1.570 1.236 1.518 -1.0709 0.4610 -0.3071 19303TIP3 OH214482 4.048 10.801 9.962 -0.3821 -0.7232 -0.1223 19303TIP3 H114483 4.034 10.710 9.937 1.1553 -0.9763 -0.1527 19303TIP3 H214484 4.128 10.800 10.013 -0.4540 0.5914 0.0573 19304TIP3 OH214485 4.626 2.313 11.213 0.6743 -0.2541 0.2099 19304TIP3 H114486 4.587 2.397 11.238 2.2660 0.6982 -0.2998 19304TIP3 H214487 4.573 2.284 11.138 -0.4599 -0.1822 0.9596 19305TIP3 OH214488 9.509 0.652 1.806 0.8272 -0.5230 -0.3253 19305TIP3 H114489 9.475 0.728 1.855 1.7791 -0.5241 0.3684 19305TIP3 H214490 9.560 0.691 1.735 1.4915 -0.4935 0.1548 19306TIP3 OH214491 4.846 8.365 0.149 0.0708 0.0276 0.3951 19306TIP3 H114492 4.930 8.401 0.122 -0.0068 0.5544 0.8217 19306TIP3 H214493 4.865 8.277 0.180 0.2820 -0.2789 -0.5917 19307TIP3 OH214494 6.425 0.579 10.360 0.2566 -0.4099 -0.0378 19307TIP3 H114495 6.377 0.659 10.339 0.1440 -0.4800 -0.0487 19307TIP3 H214496 6.382 0.545 10.439 0.5072 -0.2893 0.1536 19308TIP3 OH214497 7.799 1.425 12.304 -0.0623 -0.9231 0.0111 19308TIP3 H114498 7.806 1.518 12.284 -1.1855 -1.0654 -1.1922 19308TIP3 H214499 7.870 1.385 12.254 -0.8102 -0.9067 -1.1056 19309TIP3 OH214500 6.155 1.674 11.086 0.0429 0.2351 0.5657 19309TIP3 H114501 6.208 1.624 11.025 1.3773 0.6965 1.3105 19309TIP3 H214502 6.157 1.764 11.051 0.6639 0.4652 1.1781 19310TIP3 OH214503 4.544 9.095 4.070 -0.9541 0.3279 -0.2225 19310TIP3 H114504 4.492 9.175 4.064 -0.5368 0.5879 -0.4112 19310TIP3 H214505 4.556 9.081 4.164 -0.3050 0.9658 -0.2015 19311TIP3 OH214506 7.773 9.307 1.465 -0.2154 -0.2760 -0.0838 19311TIP3 H114507 7.720 9.333 1.389 -0.1212 -1.2779 -0.5124 19311TIP3 H214508 7.711 9.262 1.523 0.0172 -0.8179 -0.2553 19312TIP3 OH214509 11.418 10.494 0.284 -0.2432 0.1656 -0.0229 19312TIP3 H114510 11.437 10.401 0.297 -2.6931 -0.3961 0.0096 19312TIP3 H214511 11.340 10.511 0.337 -1.0040 1.7606 -1.5426 19313TIP3 OH214512 6.781 11.319 1.835 -0.2214 -0.1411 0.1732 19313TIP3 H114513 6.708 11.258 1.830 0.0771 -0.4288 -1.0494 19313TIP3 H214514 6.823 11.300 1.919 -1.1312 -0.4334 0.5772 19314TIP3 OH214515 7.793 11.434 11.970 -0.2234 -0.5352 -0.3667 19314TIP3 H114516 7.807 11.361 11.910 0.1187 -0.3519 -0.5069 19314TIP3 H214517 7.798 11.395 12.057 -0.2378 -0.7128 -0.4453 19315TIP3 OH214518 5.122 7.538 1.861 0.4846 -0.6578 -0.0215 19315TIP3 H114519 5.101 7.449 1.890 -0.6485 -0.7908 -1.1476 19315TIP3 H214520 5.045 7.590 1.886 0.8171 -0.1516 -0.0436 19316TIP3 OH214521 1.704 2.414 0.087 0.1482 0.1068 0.2872 19316TIP3 H114522 1.710 2.432 0.181 2.4042 -1.2092 0.4478 19316TIP3 H214523 1.737 2.325 0.077 2.7215 1.1698 -2.0451 19317TIP3 OH214524 8.908 2.642 5.194 -0.3206 0.8725 -0.2549 19317TIP3 H114525 8.978 2.608 5.138 -0.0139 -0.0344 0.6570 19317TIP3 H214526 8.903 2.735 5.172 1.1910 0.9608 -0.3279 19318TIP3 OH214527 4.366 1.583 3.846 0.0655 0.5221 -0.2236 19318TIP3 H114528 4.298 1.517 3.834 0.4113 0.1130 0.0197 19318TIP3 H214529 4.396 1.604 3.757 -0.7660 1.1301 -0.3719 19319TIP3 OH214530 9.860 6.164 11.731 -0.6932 0.3494 -0.4873 19319TIP3 H114531 9.939 6.176 11.784 0.5108 -1.9005 -1.5670 19319TIP3 H214532 9.880 6.208 11.649 0.4186 -1.8955 -1.5267 19320TIP3 OH214533 8.210 4.226 3.212 -0.5778 0.1446 0.0585 19320TIP3 H114534 8.209 4.319 3.232 -1.2088 0.0635 0.4534 19320TIP3 H214535 8.148 4.217 3.139 -1.0207 -0.0465 0.4503 19321TIP3 OH214536 10.692 5.840 0.067 -0.1167 -0.1220 -0.1608 19321TIP3 H114537 10.781 5.804 0.066 -0.9109 -2.3568 1.2114 19321TIP3 H214538 10.694 5.907 0.134 0.1195 -1.5790 1.3664 19322TIP3 OH214539 1.223 2.444 3.337 0.4151 -0.2910 0.5755 19322TIP3 H114540 1.216 2.402 3.251 -0.5619 2.2353 -0.7018 19322TIP3 H214541 1.141 2.493 3.346 1.0595 0.5380 2.3603 19323TIP3 OH214542 10.242 7.229 3.730 -0.1450 -0.2501 0.9710 19323TIP3 H114543 10.319 7.285 3.719 0.0897 -0.8024 -0.3775 19323TIP3 H214544 10.172 7.289 3.753 -0.0726 0.7545 -1.1656 19324TIP3 OH214545 6.794 6.125 4.007 0.3548 0.4594 0.1100 19324TIP3 H114546 6.732 6.061 4.041 -0.4455 1.3608 0.3981 19324TIP3 H214547 6.879 6.099 4.043 0.6852 -2.3617 -2.3929 19325TIP3 OH214548 9.412 9.408 3.942 -0.4277 -0.9193 -0.3365 19325TIP3 H114549 9.385 9.437 4.029 0.6993 -1.7909 0.3238 19325TIP3 H214550 9.351 9.452 3.882 -0.2866 0.8734 0.7741 19326TIP3 OH214551 11.410 2.480 0.135 0.2273 -0.2146 0.6588 19326TIP3 H114552 11.464 2.528 0.198 -0.0056 -0.7380 1.2798 19326TIP3 H214553 11.470 2.457 0.064 0.3351 0.9994 0.3376 19327TIP3 OH214554 8.038 9.248 9.929 0.3290 0.2651 0.0188 19327TIP3 H114555 8.102 9.320 9.933 0.7550 -0.1651 1.2292 19327TIP3 H214556 7.982 9.261 10.005 -0.5424 0.1771 -0.5995 19328TIP3 OH214557 2.183 3.840 0.294 -0.3937 0.4042 -0.6139 19328TIP3 H114558 2.258 3.895 0.270 0.9597 -1.3075 -0.5088 19328TIP3 H214559 2.191 3.829 0.389 0.0187 -0.8369 -0.7704 19329TIP3 OH214560 6.241 3.081 12.911 -0.0806 0.0511 0.2746 19329TIP3 H114561 6.309 3.020 12.939 0.0674 0.0274 -0.1268 19329TIP3 H214562 6.175 3.076 12.980 0.4958 0.3598 0.8525 19330TIP3 OH214563 6.497 0.799 1.704 -0.5041 -0.1046 -0.5161 19330TIP3 H114564 6.550 0.765 1.776 0.2033 -2.8051 -2.1558 19330TIP3 H214565 6.416 0.748 1.708 -0.1039 -0.9427 -2.0670 19331TIP3 OH214566 10.926 3.148 11.284 0.1706 -0.1051 0.2997 19331TIP3 H114567 10.912 3.189 11.198 0.1323 -0.3031 0.2111 19331TIP3 H214568 10.838 3.131 11.317 0.1809 0.1618 0.4737 19332TIP3 OH214569 1.021 0.846 10.932 0.2301 0.8088 0.0785 19332TIP3 H114570 1.016 0.750 10.940 0.3632 0.6188 -1.7810 19332TIP3 H214571 0.967 0.878 11.004 -1.7269 -0.7026 -0.6144 19333TIP3 OH214572 3.779 2.294 10.270 -0.4869 -0.3433 -0.4267 19333TIP3 H114573 3.862 2.256 10.241 0.8930 2.3093 -0.2432 19333TIP3 H214574 3.802 2.346 10.348 -2.0606 1.3212 -1.0004 19334TIP3 OH214575 0.436 2.570 0.099 0.0764 0.0083 0.0389 19334TIP3 H114576 0.351 2.584 0.141 -0.5839 -1.6386 -0.6624 19334TIP3 H214577 0.500 2.598 0.164 -0.9831 0.4056 0.9380 19335TIP3 OH214578 9.170 7.348 12.230 0.4916 -0.5472 0.1492 19335TIP3 H114579 9.261 7.375 12.246 1.4868 -2.5383 -1.6408 19335TIP3 H214580 9.173 7.253 12.231 -1.8529 -0.6758 1.1607 19336TIP3 OH214581 5.393 3.690 11.785 0.4759 0.3502 -0.5292 19336TIP3 H114582 5.407 3.638 11.706 -1.4258 0.8572 -1.2568 19336TIP3 H214583 5.356 3.772 11.753 0.6760 0.9822 0.8144 19337TIP3 OH214584 6.996 4.652 9.337 0.3987 0.4306 -0.2414 19337TIP3 H114585 7.071 4.597 9.315 -0.1668 -0.4261 -0.0745 19337TIP3 H214586 7.030 4.741 9.336 1.5887 0.0036 0.5190 19338TIP3 OH214587 11.026 5.140 8.926 0.2279 0.1680 -0.4171 19338TIP3 H114588 11.081 5.075 8.969 0.2253 0.3707 -0.1059 19338TIP3 H214589 10.966 5.088 8.872 2.0958 -0.0024 -2.4924 19339TIP3 OH214590 9.112 8.750 3.359 -0.0617 0.2007 -0.1258 19339TIP3 H114591 9.119 8.660 3.327 1.0771 1.4091 -3.7219 19339TIP3 H214592 9.202 8.779 3.369 -0.4115 0.8565 1.6270 19340TIP3 OH214593 9.601 4.980 1.444 0.1978 1.2555 -0.1908 19340TIP3 H114594 9.624 4.927 1.520 -0.3261 2.5655 0.9169 19340TIP3 H214595 9.521 4.939 1.410 1.3336 -0.3374 -1.1014 19341TIP3 OH214596 10.231 3.808 1.112 0.6780 -0.1508 0.1462 19341TIP3 H114597 10.254 3.715 1.105 2.4171 0.3016 -0.5833 19341TIP3 H214598 10.275 3.849 1.038 -0.1561 1.2591 0.4015 19342TIP3 OH214599 2.518 4.212 9.466 0.3161 0.4508 -0.2759 19342TIP3 H114600 2.438 4.158 9.462 0.8937 -0.4774 0.2243 19342TIP3 H214601 2.528 4.231 9.559 0.0520 1.5610 -0.4603 19343TIP3 OH214602 10.772 10.630 1.545 0.2407 0.8789 -0.0933 19343TIP3 H114603 10.718 10.639 1.467 -0.4867 -1.0280 0.1283 19343TIP3 H214604 10.710 10.604 1.614 1.2595 -0.2214 0.4392 19344TIP3 OH214605 10.558 0.822 0.124 -0.5990 -0.7210 -0.5538 19344TIP3 H114606 10.549 0.727 0.134 -1.9477 -0.6399 -0.8311 19344TIP3 H214607 10.471 0.857 0.142 -0.0547 0.5002 -0.1737 19345TIP3 OH214608 6.895 8.768 11.782 -0.5675 -0.5256 -0.1850 19345TIP3 H114609 6.977 8.718 11.787 0.7156 1.1957 -2.0916 19345TIP3 H214610 6.840 8.719 11.721 0.4349 -0.0034 -1.5611 19346TIP3 OH214611 1.037 4.053 3.584 0.1424 -0.0760 0.7635 19346TIP3 H114612 1.122 4.093 3.605 -0.9988 2.3046 1.2562 19346TIP3 H214613 1.028 4.064 3.490 0.6713 -1.0282 0.5868 19347TIP3 OH214614 1.932 11.350 3.688 0.3647 0.1706 -0.4987 19347TIP3 H114615 1.927 11.357 3.783 2.2874 -0.9384 -0.2775 19347TIP3 H214616 1.896 11.433 3.656 -1.0843 0.2291 1.1398 19348TIP3 OH214617 6.162 9.905 1.120 0.4857 0.2838 -0.8602 19348TIP3 H114618 6.068 9.888 1.119 0.3370 0.4517 1.9197 19348TIP3 H214619 6.171 9.996 1.092 -0.0420 0.0072 -2.0100 19349TIP3 OH214620 10.078 1.288 9.014 0.2020 0.2261 0.4700 19349TIP3 H114621 10.168 1.273 8.985 0.4504 -0.6626 1.6006 19349TIP3 H214622 10.025 1.231 8.959 0.5366 -0.5510 0.9344 19350TIP3 OH214623 0.246 0.498 10.383 -0.5240 0.2342 0.6357 19350TIP3 H114624 0.268 0.420 10.433 0.9786 0.6268 0.6153 19350TIP3 H214625 0.208 0.464 10.301 1.2857 -0.5386 0.0697 19351TIP3 OH214626 6.275 4.203 0.453 0.2787 -0.2645 0.3756 19351TIP3 H114627 6.290 4.125 0.400 -0.0273 -0.6282 0.8219 19351TIP3 H214628 6.363 4.237 0.471 0.4083 -0.4577 0.1170 19352TIP3 OH214629 4.009 6.942 10.587 -0.1074 -0.3159 0.6084 19352TIP3 H114630 4.041 6.856 10.615 2.1933 0.2734 -0.0871 19352TIP3 H214631 4.067 7.005 10.630 -0.7557 0.8514 -0.1642 19353TIP3 OH214632 2.208 3.758 2.525 -0.5112 0.2570 -0.0747 19353TIP3 H114633 2.237 3.675 2.486 -0.5934 0.7884 -1.3054 19353TIP3 H214634 2.175 3.733 2.611 -0.7812 -1.0396 -0.5238 19354TIP3 OH214635 4.836 1.735 3.236 -0.0738 0.4485 0.1527 19354TIP3 H114636 4.845 1.663 3.174 -0.3285 1.0203 -0.5642 19354TIP3 H214637 4.926 1.757 3.260 -0.0286 -1.0278 1.4919 19355TIP3 OH214638 7.902 8.091 3.256 -0.1748 0.0302 0.7038 19355TIP3 H114639 7.977 8.116 3.201 -2.0544 1.5990 -1.3424 19355TIP3 H214640 7.887 7.999 3.236 -0.8890 0.5954 -1.6206 19356TIP3 OH214641 2.114 1.688 10.221 0.4177 0.2242 0.2890 19356TIP3 H114642 2.067 1.747 10.162 0.6766 1.4361 1.2449 19356TIP3 H214643 2.154 1.623 10.164 -0.2404 0.7150 -0.7646 19357TIP3 OH214644 4.751 1.656 1.706 -0.0026 -0.5706 0.0266 19357TIP3 H114645 4.822 1.720 1.708 -0.4279 -0.0904 -0.0426 19357TIP3 H214646 4.784 1.585 1.651 -0.1309 0.3165 -1.2485 19358TIP3 OH214647 9.890 4.076 12.272 -0.4166 0.3344 -0.0949 19358TIP3 H114648 9.969 4.130 12.279 -0.6980 0.6931 0.3732 19358TIP3 H214649 9.882 4.035 12.358 0.0143 -0.7777 -0.5621 19359TIP3 OH214650 8.285 7.952 1.941 -0.4081 -0.0920 -0.0860 19359TIP3 H114651 8.252 8.041 1.929 -0.4967 0.0260 0.8890 19359TIP3 H214652 8.349 7.961 2.012 0.1083 -0.6849 -0.4763 19360TIP3 OH214653 7.434 5.800 13.551 -0.0903 -0.0003 -0.2129 19360TIP3 H114654 7.457 5.712 13.520 -0.7431 -0.7551 1.2921 19360TIP3 H214655 7.343 5.811 13.525 -0.4246 -0.3516 0.7527 19361TIP3 OH214656 5.666 3.108 12.424 0.1344 0.1602 -0.0497 19361TIP3 H114657 5.649 3.116 12.518 1.0551 -0.4279 0.1747 19361TIP3 H214658 5.749 3.061 12.418 -0.5829 -1.0189 -1.1893 19362TIP3 OH214659 9.050 2.656 10.101 0.1197 -0.1243 0.2530 19362TIP3 H114660 8.975 2.644 10.043 0.1212 -0.0590 0.2369 19362TIP3 H214661 9.024 2.725 10.161 0.0619 -0.2928 0.4236 19363TIP3 OH214662 4.342 10.300 2.033 0.6767 0.5191 0.2136 19363TIP3 H114663 4.389 10.312 2.115 -0.6437 0.9346 0.9191 19363TIP3 H214664 4.250 10.299 2.057 0.3010 -0.3013 -1.1532 19364TIP3 OH214665 4.909 1.809 0.533 -0.4043 -0.2541 -0.3535 19364TIP3 H114666 4.888 1.784 0.443 -1.1035 -1.1739 0.0450 19364TIP3 H214667 4.878 1.736 0.586 1.2633 -0.3712 0.5369 19365TIP3 OH214668 1.027 11.024 12.427 0.4090 0.4246 0.0511 19365TIP3 H114669 1.002 10.941 12.469 -0.1411 1.1068 1.1038 19365TIP3 H214670 0.984 11.091 12.480 0.3638 1.3605 -1.1352 19366TIP3 OH214671 6.890 8.947 10.817 0.6240 -0.3271 0.0757 19366TIP3 H114672 6.949 8.989 10.755 -0.3078 0.8146 -0.0799 19366TIP3 H214673 6.809 8.933 10.767 0.4376 -0.9788 0.5493 19367TIP3 OH214674 11.235 5.323 8.879 -0.2685 -0.2132 0.1370 19367TIP3 H114675 11.195 5.394 8.827 -1.1379 -1.4045 -0.8861 19367TIP3 H214676 11.162 5.263 8.897 0.2103 -0.3112 1.9800 19368TIP3 OH214677 4.222 0.083 10.988 -0.0106 0.0846 -0.5586 19368TIP3 H114678 4.139 0.066 11.031 -0.1515 1.7868 -0.0731 19368TIP3 H214679 4.198 0.104 10.898 -0.1656 0.9685 -0.3211 19369TIP3 OH214680 8.950 2.733 3.821 -0.0258 0.1886 -0.0451 19369TIP3 H114681 8.942 2.827 3.839 -0.8129 0.2022 -0.4477 19369TIP3 H214682 8.862 2.705 3.798 0.0418 -0.8167 0.8286 19370TIP3 OH214683 1.178 2.374 2.405 0.2919 -0.3707 -0.1453 19370TIP3 H114684 1.246 2.311 2.429 -2.0065 -2.4230 1.4756 19370TIP3 H214685 1.126 2.330 2.338 0.0264 0.8026 -0.7436 19371TIP3 OH214686 10.156 2.464 0.791 -0.3633 0.0634 -0.4690 19371TIP3 H114687 10.189 2.423 0.711 -2.9750 0.8153 -2.0613 19371TIP3 H214688 10.069 2.496 0.767 -1.7303 -0.6216 3.0038 19372TIP3 OH214689 8.463 11.293 0.122 -0.4215 0.0966 -0.3266 19372TIP3 H114690 8.406 11.292 0.199 -0.4634 -2.0579 -0.3323 19372TIP3 H214691 8.551 11.303 0.159 -0.5856 1.0177 -0.1554 19373TIP3 OH214692 1.185 5.720 12.293 -0.2508 -0.6812 -0.9833 19373TIP3 H114693 1.212 5.656 12.227 -0.0876 -2.3139 0.5887 19373TIP3 H214694 1.151 5.667 12.365 3.0205 0.7586 1.8597 19374TIP3 OH214695 7.722 3.788 1.930 -0.4673 -0.2290 -0.2332 19374TIP3 H114696 7.704 3.835 2.012 -0.5694 0.9637 -0.9240 19374TIP3 H214697 7.649 3.810 1.873 -0.0667 -0.5284 -0.8743 19375TIP3 OH214698 10.105 5.863 2.763 0.0250 0.6401 0.0491 19375TIP3 H114699 10.139 5.778 2.733 -0.2231 0.8876 -0.9636 19375TIP3 H214700 10.064 5.843 2.847 0.5315 -0.1214 0.1299 19376TIP3 OH214701 5.644 4.221 11.485 0.0694 -0.0613 -0.0460 19376TIP3 H114702 5.554 4.216 11.518 0.2965 -0.5193 0.5401 19376TIP3 H214703 5.653 4.310 11.452 -0.5794 0.0081 -0.0528 19377TIP3 OH214704 3.824 3.317 4.151 0.5868 0.1324 0.2390 19377TIP3 H114705 3.775 3.379 4.206 -0.2530 -1.1982 1.0484 19377TIP3 H214706 3.885 3.275 4.212 -0.3702 -1.3731 0.1947 19378TIP3 OH214707 10.740 1.704 13.272 0.0090 -0.0833 -0.5882 19378TIP3 H114708 10.777 1.774 13.218 1.9849 0.5868 1.4599 19378TIP3 H214709 10.758 1.624 13.224 -0.8701 0.6600 -2.2295 19379TIP3 OH214710 11.290 2.971 4.202 -0.1679 0.0991 0.2348 19379TIP3 H114711 11.326 3.059 4.208 2.3686 -0.8833 0.6606 19379TIP3 H214712 11.278 2.955 4.109 3.3246 -0.4856 -0.2327 19380TIP3 OH214713 3.908 8.610 3.894 0.3183 -0.4478 0.2984 19380TIP3 H114714 3.913 8.688 3.838 0.6864 0.2919 1.3307 19380TIP3 H214715 3.938 8.538 3.839 -0.7160 0.0068 -0.9062 19381TIP3 OH214716 3.327 8.368 3.999 -0.3825 0.1452 0.5229 19381TIP3 H114717 3.409 8.411 3.975 -1.2610 1.9028 0.5238 19381TIP3 H214718 3.339 8.344 4.091 0.9158 -1.6167 -0.0526 19382TIP3 OH214719 2.084 3.923 0.812 0.1335 0.2337 0.6326 19382TIP3 H114720 2.063 3.883 0.896 -0.7063 1.7612 1.1738 19382TIP3 H214721 2.036 3.870 0.748 1.2131 -1.2739 1.0167 19383TIP3 OH214722 6.569 1.016 2.712 -0.4717 0.0446 0.2912 19383TIP3 H114723 6.521 1.004 2.630 -0.4775 0.0397 0.2953 19383TIP3 H214724 6.512 1.071 2.765 -0.8052 -0.5601 0.5730 19384TIP3 OH214725 5.578 2.835 2.014 -0.0856 0.0886 -0.1912 19384TIP3 H114726 5.625 2.838 1.931 1.8630 2.7099 0.8499 19384TIP3 H214727 5.539 2.922 2.023 -1.0864 -0.4585 1.2069 19385TIP3 OH214728 2.611 5.592 0.187 0.0233 -0.4958 0.1802 19385TIP3 H114729 2.650 5.672 0.223 -0.0418 -0.6200 0.5252 19385TIP3 H214730 2.680 5.526 0.195 0.0585 -0.4884 -0.0569 19386TIP3 OH214731 11.333 3.349 5.135 0.3956 -0.4944 0.2161 19386TIP3 H114732 11.242 3.376 5.147 0.9910 0.5590 3.5162 19386TIP3 H214733 11.378 3.430 5.110 0.5414 -0.8502 -0.6769 19387TIP3 OH214734 4.414 7.299 3.933 0.3987 -0.5371 -0.3312 19387TIP3 H114735 4.482 7.323 3.996 0.5070 -2.8355 0.5401 19387TIP3 H214736 4.331 7.321 3.976 0.5195 0.2055 -0.4638 19388TIP3 OH214737 9.376 5.687 9.002 -0.3649 -0.3464 0.1861 19388TIP3 H114738 9.405 5.628 9.071 1.3670 0.3509 0.1032 19388TIP3 H214739 9.291 5.654 8.975 -1.7405 0.1027 3.5595 19389TIP3 OH214740 3.466 9.798 11.414 0.2962 -0.3675 0.0235 19389TIP3 H114741 3.501 9.887 11.414 -0.8588 0.1058 -0.3267 19389TIP3 H214742 3.428 9.787 11.501 -1.9874 0.5125 -0.7847 19390TIP3 OH214743 0.948 2.038 11.556 0.0243 0.0832 0.2104 19390TIP3 H114744 0.950 2.058 11.462 -1.3651 0.7419 0.3037 19390TIP3 H214745 1.019 2.091 11.593 -0.4296 1.0314 -0.2571 19391TIP3 OH214746 5.907 0.255 0.818 0.3068 -0.3273 -0.5225 19391TIP3 H114747 5.896 0.161 0.808 -0.3952 -0.2291 -0.7435 19391TIP3 H214748 5.954 0.282 0.739 0.4551 -0.4844 -0.4874 19392TIP3 OH214749 3.145 5.285 12.575 0.8447 -0.4715 0.0492 19392TIP3 H114750 3.202 5.227 12.524 0.8416 0.0911 -0.6092 19392TIP3 H214751 3.085 5.225 12.620 1.4698 -1.0307 0.1679 19393TIP3 OH214752 2.542 10.357 12.712 -0.4556 0.0521 0.4130 19393TIP3 H114753 2.525 10.420 12.782 0.2619 -1.3795 1.9476 19393TIP3 H214754 2.499 10.395 12.635 -1.7211 1.4465 1.7203 19394TIP3 OH214755 1.331 8.654 4.479 -0.5392 -0.1536 0.0830 19394TIP3 H114756 1.315 8.564 4.451 0.2679 0.0775 -1.2143 19394TIP3 H214757 1.245 8.695 4.479 -0.8840 -0.8623 0.4686 19395TIP3 OH214758 5.416 1.361 13.413 -0.0937 0.4322 0.3693 19395TIP3 H114759 5.415 1.447 13.371 -1.8429 0.4901 0.4255 19395TIP3 H214760 5.465 1.305 13.353 0.5929 1.3376 0.0690 19396TIP3 OH214761 4.086 3.072 3.809 0.5216 0.1190 0.3593 19396TIP3 H114762 4.043 3.021 3.740 0.3899 -1.5576 1.6007 19396TIP3 H214763 4.173 3.091 3.774 0.0839 0.2795 -0.6905 19397TIP3 OH214764 5.932 11.513 10.764 -0.3785 -0.3151 0.4762 19397TIP3 H114765 5.915 11.571 10.689 -1.2186 1.1547 1.7420 19397TIP3 H214766 5.902 11.563 10.840 -0.2967 -2.0797 1.7270 19398TIP3 OH214767 5.450 6.140 3.998 0.3815 -0.9023 0.3030 19398TIP3 H114768 5.538 6.110 3.975 1.4625 0.9098 1.7446 19398TIP3 H214769 5.401 6.060 4.015 2.6091 -1.9760 2.3582 19399TIP3 OH214770 9.198 10.975 0.698 -0.3025 0.3338 0.4865 19399TIP3 H114771 9.137 10.997 0.768 0.1993 2.3299 0.3502 19399TIP3 H214772 9.284 10.997 0.734 0.0264 0.6855 -0.4843 19400TIP3 OH214773 10.596 0.454 2.885 -0.5076 -0.3855 0.2601 19400TIP3 H114774 10.556 0.447 2.798 -1.9458 -0.1005 0.8684 19400TIP3 H214775 10.530 0.498 2.938 1.6958 2.6852 0.6892 19401TIP3 OH214776 7.910 1.439 11.499 -0.0165 0.0683 -0.7144 19401TIP3 H114777 7.871 1.373 11.442 0.7458 -0.3290 -0.7772 19401TIP3 H214778 7.875 1.522 11.467 0.6416 -0.1147 -1.9593 19402TIP3 OH214779 4.228 4.768 2.973 0.2368 -0.0412 0.1001 19402TIP3 H114780 4.198 4.690 2.926 0.5906 -0.2179 0.1685 19402TIP3 H214781 4.159 4.833 2.956 -1.1377 -0.9872 1.8022 19403TIP3 OH214782 9.594 11.221 3.880 -0.2089 -0.0826 0.4787 19403TIP3 H114783 9.604 11.279 3.955 -1.3438 -1.0103 1.4008 19403TIP3 H214784 9.571 11.279 3.807 0.8560 0.8260 0.8496 19404TIP3 OH214785 4.231 1.384 1.789 0.2022 0.2003 0.0229 19404TIP3 H114786 4.138 1.360 1.794 -0.2041 1.5555 -0.4844 19404TIP3 H214787 4.232 1.464 1.736 1.7420 -0.1737 -0.5619 19405TIP3 OH214788 8.924 1.860 1.025 -0.0872 0.4703 -0.2936 19405TIP3 H114789 8.945 1.918 0.952 -0.6273 -1.3090 -1.9459 19405TIP3 H214790 9.010 1.834 1.060 0.3251 -0.5908 -1.9546 19406TIP3 OH214791 11.226 1.111 0.152 -0.3122 -0.9169 0.1701 19406TIP3 H114792 11.160 1.131 0.086 -1.3075 -1.1510 1.0600 19406TIP3 H214793 11.176 1.082 0.228 0.7591 -0.0643 1.2515 19407TIP3 OH214794 1.962 9.625 10.906 0.5027 0.3629 0.0998 19407TIP3 H114795 1.913 9.658 10.831 1.0841 0.5291 -0.2119 19407TIP3 H214796 1.916 9.545 10.932 1.0066 -0.3912 -1.2282 19408TIP3 OH214797 6.198 6.699 2.743 -0.2796 -0.6866 0.0696 19408TIP3 H114798 6.210 6.643 2.666 -0.1628 0.2832 -0.6289 19408TIP3 H214799 6.276 6.684 2.796 -0.0001 -0.7713 -0.3666 19409TIP3 OH214800 0.638 1.094 3.415 0.2800 -0.0500 0.0229 19409TIP3 H114801 0.641 1.092 3.319 -0.0317 0.9783 -0.0135 19409TIP3 H214802 0.588 1.173 3.436 -0.5881 -0.8350 1.0225 19410TIP3 OH214803 3.627 3.282 11.870 -0.3745 0.2021 -0.0913 19410TIP3 H114804 3.696 3.241 11.923 -0.3761 1.8609 1.2729 19410TIP3 H214805 3.671 3.354 11.826 -0.7621 -0.1341 -1.0622 19411TIP3 OH214806 9.544 4.683 11.112 0.1070 -0.7005 0.0312 19411TIP3 H114807 9.542 4.661 11.019 0.4651 0.7179 -0.3499 19411TIP3 H214808 9.524 4.601 11.158 -1.5486 -1.1065 -1.3267 19412TIP3 OH214809 8.624 7.430 9.536 0.1345 -0.3116 -0.6242 19412TIP3 H114810 8.710 7.387 9.533 -0.3135 -1.4900 1.7458 19412TIP3 H214811 8.631 7.491 9.609 -1.4918 -1.5148 0.5868 19413TIP3 OH214812 5.501 0.583 0.929 -0.6485 0.4823 -0.0747 19413TIP3 H114813 5.426 0.524 0.943 -1.0916 1.2212 0.7622 19413TIP3 H214814 5.529 0.565 0.839 0.1591 -2.0529 0.6187 19414TIP3 OH214815 7.940 4.101 3.849 -0.1634 0.3823 -0.2715 19414TIP3 H114816 7.875 4.030 3.853 -0.0837 0.2603 -0.9842 19414TIP3 H214817 7.926 4.140 3.763 -0.0432 1.0853 0.0219 19415TIP3 OH214818 9.604 0.107 3.083 -0.1073 -0.1171 0.0453 19415TIP3 H114819 9.582 0.015 3.067 0.3379 -0.2824 0.3567 19415TIP3 H214820 9.670 0.128 3.017 0.2460 -0.2074 0.3637 19416TIP3 OH214821 9.924 1.990 1.593 -0.6843 -0.2363 0.5734 19416TIP3 H114822 9.996 2.051 1.610 -0.7393 0.3980 -1.2283 19416TIP3 H214823 9.949 1.911 1.640 1.2724 -0.0637 -0.0544 19417TIP3 OH214824 0.037 4.280 8.869 -0.1966 -0.1610 -0.3840 19417TIP3 H114825 0.064 4.191 8.894 -1.1472 -0.3576 -0.0271 19417TIP3 H214826 0.120 4.326 8.852 0.6836 0.0830 3.4625 19418TIP3 OH214827 3.557 8.315 12.325 0.1905 -0.0716 -0.1102 19418TIP3 H114828 3.528 8.386 12.268 -0.6304 -0.9590 -0.8341 19418TIP3 H214829 3.567 8.356 12.411 1.8613 1.3883 -0.9524 19419TIP3 OH214830 8.563 2.057 4.505 0.8891 -0.1200 -0.3326 19419TIP3 H114831 8.518 2.033 4.585 0.9539 1.0226 0.0622 19419TIP3 H214832 8.503 2.115 4.459 0.7930 -0.8805 -1.1893 19420TIP3 OH214833 5.661 8.269 8.850 0.5933 -0.1708 0.2406 19420TIP3 H114834 5.657 8.213 8.928 -0.3406 0.2001 0.4690 19420TIP3 H214835 5.744 8.317 8.860 -0.4327 1.3672 2.0684 19421TIP3 OH214836 4.748 1.293 1.314 -0.3268 0.4958 -0.3095 19421TIP3 H114837 4.660 1.322 1.336 -0.0484 -0.0363 1.6741 19421TIP3 H214838 4.800 1.373 1.315 -0.4088 0.5468 0.6107 19422TIP3 OH214839 10.358 5.863 11.538 -0.1049 -0.9921 0.3545 19422TIP3 H114840 10.299 5.880 11.465 1.5990 -2.4387 -1.4641 19422TIP3 H214841 10.429 5.927 11.528 -0.3760 -0.4913 1.4144 19423TIP3 OH214842 6.253 0.864 9.314 -0.0865 0.2094 0.6690 19423TIP3 H114843 6.298 0.824 9.240 0.9243 0.4144 1.1618 19423TIP3 H214844 6.160 0.865 9.288 0.4249 1.8102 -1.2955 19424TIP3 OH214845 8.040 6.895 9.259 0.1876 -0.6661 -0.2805 19424TIP3 H114846 8.074 6.925 9.174 -0.8165 -0.1955 -0.5374 19424TIP3 H214847 8.061 6.965 9.320 0.7867 -0.9415 -0.1724 19425TIP3 OH214848 5.172 0.181 0.767 -0.0191 -0.6033 -0.4011 19425TIP3 H114849 5.135 0.270 0.773 -2.8014 -1.6436 -0.3844 19425TIP3 H214850 5.178 0.152 0.857 -0.1727 -0.8000 -0.4533 19426TIP3 OH214851 2.605 6.085 10.782 0.0479 0.1849 0.0954 19426TIP3 H114852 2.678 6.118 10.730 1.1347 -1.0930 0.7543 19426TIP3 H214853 2.527 6.106 10.729 1.0284 -0.1450 -1.5619 19427TIP3 OH214854 5.248 4.579 2.364 0.8404 0.1226 0.0342 19427TIP3 H114855 5.266 4.622 2.280 -0.0938 0.3495 -0.0617 19427TIP3 H214856 5.265 4.647 2.430 0.3477 0.3351 -0.0540 19428TIP3 OH214857 4.297 3.877 4.730 0.4697 -0.6407 0.0399 19428TIP3 H114858 4.308 3.787 4.700 1.2182 -0.5351 -0.0199 19428TIP3 H214859 4.334 3.931 4.661 0.1417 -0.2857 0.1319 19429TIP3 OH214860 9.931 6.376 4.683 -0.3441 -0.9682 -0.1028 19429TIP3 H114861 10.006 6.323 4.657 1.2169 0.3773 1.4898 19429TIP3 H214862 9.888 6.324 4.751 3.0122 0.8834 3.8412 19430TIP3 OH214863 10.058 4.958 1.531 -0.1023 0.4490 0.2198 19430TIP3 H114864 10.070 4.932 1.622 -0.8553 0.1692 0.2497 19430TIP3 H214865 10.138 5.006 1.509 0.4003 -0.1010 0.8006 19431TIP3 OH214866 9.828 5.551 9.796 -0.3768 -0.0844 0.0120 19431TIP3 H114867 9.737 5.552 9.824 -0.6480 -0.1225 -0.8520 19431TIP3 H214868 9.849 5.643 9.781 0.9682 0.4904 4.0008 19432TIP3 OH214869 8.709 10.342 2.108 -0.6530 0.1482 -0.2416 19432TIP3 H114870 8.639 10.299 2.059 -1.3361 1.4196 -0.4406 19432TIP3 H214871 8.665 10.379 2.185 -0.2521 1.0847 -0.4408 19433TIP3 OH214872 2.999 8.343 11.346 -0.2856 0.3187 0.7980 19433TIP3 H114873 2.994 8.282 11.419 -1.3363 -1.1809 -0.4693 19433TIP3 H214874 2.944 8.417 11.371 -2.9638 -1.4394 0.4302 19434TIP3 OH214875 8.994 4.884 4.548 -0.3217 -0.7908 -0.2705 19434TIP3 H114876 8.923 4.834 4.588 -1.7843 0.2886 -1.3691 19434TIP3 H214877 9.011 4.838 4.465 -2.6719 1.1582 -1.9845 19435TIP3 OH214878 7.495 4.500 2.977 0.1994 -0.8285 0.0212 19435TIP3 H114879 7.433 4.555 2.929 0.4576 0.2859 0.9140 19435TIP3 H214880 7.507 4.423 2.922 -0.2201 -0.0189 -1.2376 19436TIP3 OH214881 8.448 1.296 0.471 0.2812 0.5569 0.0613 19436TIP3 H114882 8.379 1.300 0.406 -0.4216 -0.0778 0.7468 19436TIP3 H214883 8.502 1.222 0.445 1.2628 1.6113 -0.9938 19437TIP3 OH214884 0.857 3.159 8.971 0.0429 0.5481 -0.2672 19437TIP3 H114885 0.800 3.199 8.906 0.3798 2.3987 0.5171 19437TIP3 H214886 0.946 3.179 8.940 0.2697 -0.9697 -0.6684 19438TIP3 OH214887 0.604 2.792 12.012 0.4153 0.3505 0.1139 19438TIP3 H114888 0.596 2.850 11.936 0.1858 -1.0445 -0.9697 19438TIP3 H214889 0.654 2.843 12.076 1.2426 1.3169 -1.2383 19439TIP3 OH214890 9.076 4.955 10.892 0.1168 -0.2171 -0.0973 19439TIP3 H114891 9.125 4.881 10.855 0.9327 -1.3204 2.8207 19439TIP3 H214892 9.060 4.929 10.983 -1.3246 2.4042 0.5031 19440TIP3 OH214893 6.908 9.335 4.711 -0.2312 0.2395 -0.5343 19440TIP3 H114894 6.842 9.383 4.662 1.2788 -1.0048 -4.0966 19440TIP3 H214895 6.939 9.267 4.651 2.0415 -1.2992 2.0872 19441TIP3 OH214896 6.969 10.706 1.426 0.6452 -0.1375 -0.4271 19441TIP3 H114897 6.921 10.688 1.344 1.0202 -2.0464 -0.2941 19441TIP3 H214898 6.901 10.709 1.493 0.5855 -2.4268 -0.2975 19442TIP3 OH214899 4.051 0.745 2.307 -0.5175 -0.2881 0.2532 19442TIP3 H114900 4.095 0.711 2.229 -0.5708 0.0127 0.0888 19442TIP3 H214901 3.958 0.747 2.283 -0.5293 -0.1553 0.3121 19443TIP3 OH214902 8.787 1.644 13.176 -0.0535 0.4577 -0.1729 19443TIP3 H114903 8.720 1.578 13.192 -1.0800 1.6725 0.6985 19443TIP3 H214904 8.801 1.642 13.081 -1.4106 0.2569 -0.3750 19444TIP3 OH214905 5.033 11.515 4.418 0.5094 -0.2176 -0.0397 19444TIP3 H114906 4.988 11.580 4.472 -0.6051 0.4888 -1.7525 19444TIP3 H214907 5.113 11.559 4.389 -0.0690 0.2943 -0.9026 19445TIP3 OH214908 8.154 9.226 2.613 0.1576 -0.5120 0.0864 19445TIP3 H114909 8.197 9.140 2.616 -1.3090 -1.3370 -1.1399 19445TIP3 H214910 8.193 9.269 2.537 -1.4239 -1.4601 -1.3364 19446TIP3 OH214911 8.061 2.789 10.508 0.4006 -0.8118 0.1360 19446TIP3 H114912 8.019 2.856 10.561 0.1453 -0.4562 -0.4994 19446TIP3 H214913 8.038 2.812 10.418 1.1751 -1.1561 -0.1604 19447TIP3 OH214914 10.836 0.130 0.975 0.0141 0.3308 -0.4446 19447TIP3 H114915 10.754 0.180 0.977 -0.2865 -0.1621 -0.4667 19447TIP3 H214916 10.899 0.190 0.936 -0.6727 0.2218 -1.7766 19448TIP3 OH214917 0.377 6.730 12.155 0.1738 0.2632 0.2360 19448TIP3 H114918 0.335 6.746 12.239 0.9034 2.9371 0.2064 19448TIP3 H214919 0.308 6.695 12.099 -1.0615 1.0530 1.2057 19449TIP3 OH214920 2.003 3.255 1.559 0.8514 0.0215 -0.4350 19449TIP3 H114921 2.046 3.281 1.478 -0.0642 0.2342 -0.8653 19449TIP3 H214922 1.914 3.231 1.533 0.4337 0.4186 0.5519 19450TIP3 OH214923 2.641 11.282 3.024 -0.0605 0.4839 0.1311 19450TIP3 H114924 2.721 11.332 3.042 -1.0515 2.2131 -0.0662 19450TIP3 H214925 2.587 11.340 2.971 -1.4528 -0.6540 0.2252 19451TIP3 OH214926 9.354 8.763 8.741 0.6919 0.5752 -0.5898 19451TIP3 H114927 9.400 8.705 8.680 -0.9374 -1.8735 0.3237 19451TIP3 H214928 9.262 8.750 8.721 0.1466 0.4538 1.6799 19452TIP3 OH214929 1.085 10.838 11.248 0.1916 -0.1047 0.1128 19452TIP3 H114930 1.147 10.850 11.320 -0.0867 -0.5325 0.4300 19452TIP3 H214931 1.101 10.912 11.190 -0.5327 1.0313 1.3089 19453TIP3 OH214932 10.512 3.142 3.128 -0.0286 1.0742 -0.1931 19453TIP3 H114933 10.445 3.152 3.196 0.7843 2.5134 0.4468 19453TIP3 H214934 10.581 3.091 3.170 0.2085 1.4471 -0.1224 19454TIP3 OH214935 8.039 8.896 9.065 -0.4359 0.4450 0.2262 19454TIP3 H114936 8.042 8.879 8.971 -0.7547 1.3375 0.0420 19454TIP3 H214937 7.990 8.824 9.102 -0.7455 0.3524 -0.3605 19455TIP3 OH214938 3.994 9.034 3.927 0.1152 0.0688 -0.0982 19455TIP3 H114939 3.930 9.053 3.859 -0.3572 -0.0851 0.3019 19455TIP3 H214940 4.069 9.090 3.905 0.5762 -1.0609 -1.6162 19456TIP3 OH214941 9.310 7.380 11.520 0.3046 0.1074 -0.1392 19456TIP3 H114942 9.390 7.432 11.531 0.8708 -0.7063 -0.2931 19456TIP3 H214943 9.253 7.409 11.591 0.9074 0.3956 0.2393 19457TIP3 OH214944 6.378 1.841 1.855 -0.3279 -0.4198 0.1894 19457TIP3 H114945 6.468 1.810 1.855 -0.2530 -0.2679 -1.3190 19457TIP3 H214946 6.326 1.761 1.843 -0.3205 -0.3526 -0.2901 19458TIP3 OH214947 1.209 11.581 1.861 -0.2540 -0.3249 -0.2228 19458TIP3 H114948 1.287 11.575 1.805 -0.1756 -1.0628 -0.0522 19458TIP3 H214949 1.244 11.575 1.950 -0.4743 -0.3108 -0.1361 19459TIP3 OH214950 10.926 1.329 10.387 -0.6189 0.3220 -0.2397 19459TIP3 H114951 11.004 1.382 10.406 -0.0155 0.4575 -2.6942 19459TIP3 H214952 10.884 1.374 10.313 -1.3163 -1.4221 -0.9620 19460TIP3 OH214953 5.481 7.757 11.883 0.1019 -0.3370 0.3983 19460TIP3 H114954 5.489 7.672 11.925 -0.2036 0.1556 1.4965 19460TIP3 H214955 5.410 7.800 11.930 0.1909 0.4960 -0.2046 19461TIP3 OH214956 3.925 4.266 13.223 0.1399 0.1018 0.0994 19461TIP3 H114957 3.996 4.329 13.235 0.6020 -0.0054 -1.7217 19461TIP3 H214958 3.937 4.233 13.134 -1.6920 -0.5607 0.0492 19462TIP3 OH214959 5.613 9.177 4.945 0.1305 0.2261 0.0826 19462TIP3 H114960 5.702 9.141 4.947 -0.4023 -1.1137 1.1522 19462TIP3 H214961 5.613 9.245 5.011 1.2265 2.5803 -2.1439 19463TIP3 OH214962 3.741 2.676 10.854 0.1042 0.2191 -0.6494 19463TIP3 H114963 3.706 2.721 10.777 0.1162 -0.0355 -0.8038 19463TIP3 H214964 3.671 2.615 10.880 -0.6412 1.5533 0.6115 19464TIP3 OH214965 10.232 7.928 10.665 -0.7480 -0.4288 -0.2402 19464TIP3 H114966 10.145 7.899 10.637 -0.7994 0.8777 -1.5561 19464TIP3 H214967 10.292 7.885 10.604 -0.4104 -1.6073 0.8844 19465TIP3 OH214968 9.920 1.640 11.464 0.2330 -0.1228 -0.4096 19465TIP3 H114969 9.951 1.726 11.436 -0.0862 0.3800 0.7022 19465TIP3 H214970 9.829 1.655 11.492 0.1822 -0.8151 -0.1742 19466TIP3 OH214971 3.588 8.988 12.782 -0.5736 -0.1547 -0.2886 19466TIP3 H114972 3.607 9.081 12.797 0.7138 -0.5188 0.5332 19466TIP3 H214973 3.628 8.944 12.857 -0.5046 -1.4357 -1.0624 19467TIP3 OH214974 7.357 7.131 0.418 -0.2710 -0.8286 -0.3611 19467TIP3 H114975 7.428 7.111 0.356 0.8956 0.7646 0.3991 19467TIP3 H214976 7.324 7.045 0.445 0.5616 -1.5827 -1.6320 19468TIP3 OH214977 10.071 4.931 10.332 0.2854 0.4109 -0.1099 19468TIP3 H114978 10.049 4.947 10.241 1.4372 1.7043 -0.1946 19468TIP3 H214979 10.052 4.838 10.346 0.2164 0.1711 -1.6888 19469TIP3 OH214980 0.451 6.868 13.549 0.3480 0.1565 0.2728 19469TIP3 H114981 0.499 6.951 13.551 -0.9462 0.9055 1.2609 19469TIP3 H214982 0.360 6.893 13.532 0.0916 -1.1585 -0.4913 19470TIP3 OH214983 2.400 2.389 11.510 0.3238 0.2010 -0.0603 19470TIP3 H114984 2.337 2.460 11.520 0.0630 0.0119 -0.3326 19470TIP3 H214985 2.482 2.424 11.546 0.4054 0.9246 -0.8874 19471TIP3 OH214986 3.361 1.312 5.343 -0.2495 -0.0016 0.1358 19471TIP3 H114987 3.435 1.252 5.333 -0.3831 -0.1178 -0.1746 19471TIP3 H214988 3.398 1.389 5.386 0.1462 0.1208 -0.4095 19472TIP3 OH214989 9.288 6.292 11.649 -0.2359 0.2385 -0.5071 19472TIP3 H114990 9.338 6.272 11.728 -0.3343 0.6884 -0.3285 19472TIP3 H214991 9.302 6.216 11.593 1.8852 0.9657 -1.0749 19473TIP3 OH214992 0.960 3.605 11.241 -0.2278 -0.6827 0.4263 19473TIP3 H114993 0.882 3.653 11.265 -0.6265 -2.1698 2.3096 19473TIP3 H214994 0.928 3.519 11.213 0.6381 -0.7300 -0.5096 19474TIP3 OH214995 3.777 8.988 0.968 -0.0337 0.6792 -0.3424 19474TIP3 H114996 3.777 9.053 1.038 0.7621 2.1361 -1.6119 19474TIP3 H214997 3.729 9.031 0.896 -2.0366 -1.2970 -0.2799 19475TIP3 OH214998 10.017 5.412 13.088 0.0829 0.4472 0.2609 19475TIP3 H114999 9.950 5.422 13.156 0.8385 0.0741 1.0817 19475TIP3 H215000 10.055 5.326 13.105 0.9403 0.7653 -0.0365 19476TIP3 OH215001 7.928 5.082 4.718 -0.2141 -1.1313 -0.6467 19476TIP3 H115002 7.882 4.998 4.718 -2.1334 -0.1330 -0.1695 19476TIP3 H215003 7.986 5.077 4.794 -0.7342 -1.8134 -0.2814 19477TIP3 OH215004 5.161 10.293 13.499 -0.3005 0.3700 -0.7891 19477TIP3 H115005 5.166 10.251 13.585 -1.1651 -2.1544 -1.8754 19477TIP3 H215006 5.230 10.360 13.500 -0.0108 0.1020 1.6760 19478TIP3 OH215007 2.696 7.845 0.623 0.2483 0.4005 -0.0907 19478TIP3 H115008 2.655 7.762 0.647 -2.8797 1.2748 -1.8278 19478TIP3 H215009 2.760 7.821 0.556 -0.0365 -0.6825 -0.0003 19479TIP3 OH215010 9.794 4.326 0.707 -0.5542 0.2284 -0.5018 19479TIP3 H115011 9.729 4.259 0.729 0.0088 -0.1041 0.1824 19479TIP3 H215012 9.749 4.384 0.646 -1.2142 -0.4888 -0.7117 19480TIP3 OH215013 8.646 11.378 2.413 -0.5456 -0.1828 -0.1464 19480TIP3 H115014 8.711 11.405 2.478 -0.0871 -1.2422 -0.1421 19480TIP3 H215015 8.686 11.397 2.328 -0.7370 0.2757 -0.1396 19481TIP3 OH215016 1.055 5.859 11.450 -0.3988 0.2654 -0.1211 19481TIP3 H115017 1.084 5.867 11.541 -0.4612 -1.2221 0.0560 19481TIP3 H215018 1.125 5.809 11.407 -1.0874 -0.3815 -0.5128 19482TIP3 OH215019 7.003 4.123 13.127 -0.4199 -0.1417 -0.2421 19482TIP3 H115020 6.916 4.163 13.130 0.7607 2.7118 -0.2057 19482TIP3 H215021 7.017 4.090 13.215 -1.5268 -0.8156 -0.3034 19483TIP3 OH215022 4.463 9.999 13.382 -0.4306 0.3926 -0.2137 19483TIP3 H115023 4.396 9.931 13.374 -0.2318 0.2934 -1.2934 19483TIP3 H215024 4.415 10.077 13.410 -0.5160 -0.3950 1.9945 19484TIP3 OH215025 6.214 8.952 2.178 -0.3429 -0.2421 -0.0778 19484TIP3 H115026 6.137 8.934 2.125 -0.6937 2.9346 -0.8352 19484TIP3 H215027 6.288 8.934 2.121 -0.5525 -1.1798 -0.0746 19485TIP3 OH215028 9.012 2.323 12.004 0.0083 0.2042 -0.1937 19485TIP3 H115029 8.976 2.295 11.920 1.8082 0.4013 -1.0866 19485TIP3 H215030 9.093 2.273 12.014 -1.1128 -1.2782 2.4215 19486TIP3 OH215031 10.994 2.128 0.182 -0.3967 0.0825 0.3271 19486TIP3 H115032 11.054 2.167 0.245 -0.9536 1.9781 -0.2437 19486TIP3 H215033 10.963 2.202 0.129 -2.1895 -1.0260 -0.2681 19487TIP3 OH215034 0.510 6.528 13.194 0.4490 -0.1507 0.4014 19487TIP3 H115035 0.502 6.623 13.202 -2.5292 -0.3349 0.7441 19487TIP3 H215036 0.556 6.501 13.274 -0.0667 0.8880 1.0738 19488TIP3 OH215037 5.105 5.035 1.395 -0.0360 -0.7458 0.2137 19488TIP3 H115038 5.028 5.063 1.344 -1.8430 1.6992 3.7955 19488TIP3 H215039 5.079 4.951 1.433 -0.9565 0.0056 1.2998 19489TIP3 OH215040 8.067 6.653 1.499 -0.7702 0.1847 -0.6952 19489TIP3 H115041 8.003 6.724 1.495 0.3100 1.8020 4.2340 19489TIP3 H215042 8.151 6.697 1.506 0.2193 -1.6900 -0.1585 19490TIP3 OH215043 11.119 11.554 1.024 -0.1174 -0.7189 -0.0974 19490TIP3 H115044 11.170 11.552 0.944 3.7914 -1.0423 2.1592 19490TIP3 H215045 11.122 11.646 1.052 0.3575 -0.9530 0.6637 19491TIP3 OH215046 2.089 0.355 12.494 -0.1060 0.2461 -0.1628 19491TIP3 H115047 2.095 0.411 12.417 -0.3986 0.3651 -0.1014 19491TIP3 H215048 2.026 0.399 12.551 1.7644 1.3447 1.1587 19492TIP3 OH215049 1.460 10.885 13.347 -0.2212 0.4004 -0.4643 19492TIP3 H115050 1.485 10.870 13.438 -0.0141 -0.3210 -0.6321 19492TIP3 H215051 1.440 10.978 13.342 0.0363 0.4962 0.2539 19493TIP3 OH215052 5.257 2.903 13.143 0.1598 0.2202 0.1008 19493TIP3 H115053 5.349 2.888 13.124 -0.2493 -0.1328 -1.7171 19493TIP3 H215054 5.213 2.823 13.116 -0.8283 0.8550 -0.2319 19494TIP3 OH215055 5.588 0.475 8.309 -0.6548 -0.2892 -0.3744 19494TIP3 H115056 5.551 0.397 8.351 -0.8235 -0.6676 -1.2155 19494TIP3 H215057 5.651 0.508 8.373 -0.0080 -1.5579 -0.3172 19495TIP3 OH215058 4.940 2.848 12.727 -0.2184 0.1247 -0.0690 19495TIP3 H115059 5.031 2.877 12.726 -0.0972 -0.0197 2.1299 19495TIP3 H215060 4.897 2.905 12.790 -1.5465 -0.1834 -0.6522 19496TIP3 OH215061 7.966 10.537 2.913 -0.4989 0.1307 -0.1341 19496TIP3 H115062 7.879 10.550 2.876 -1.3616 2.1835 2.2948 19496TIP3 H215063 7.963 10.448 2.950 -2.2190 0.7437 1.3369 19497TIP3 OH215064 7.042 4.299 10.731 -0.1702 0.1344 0.0112 19497TIP3 H115065 6.975 4.325 10.794 -1.2483 0.4756 -1.2398 19497TIP3 H215066 7.040 4.368 10.664 1.0846 -0.1107 -0.3025 19498TIP3 OH215067 2.831 11.605 10.652 -0.0836 -0.3725 -0.3332 19498TIP3 H115068 2.863 11.552 10.579 0.3906 -0.3361 -0.1564 19498TIP3 H215069 2.737 11.615 10.636 -0.1680 -1.1994 -0.4107 19499TIP3 OH215070 9.434 1.368 4.232 -0.0533 0.2867 0.0258 19499TIP3 H115071 9.343 1.388 4.209 -0.0615 0.1690 -0.0452 19499TIP3 H215072 9.485 1.431 4.181 -0.1354 1.1164 0.9249 19500TIP3 OH215073 2.856 3.344 9.959 0.3521 -0.6802 -0.4032 19500TIP3 H115074 2.883 3.262 10.000 -0.2740 0.1876 1.8634 19500TIP3 H215075 2.924 3.362 9.894 1.1376 -2.3716 -0.0876 19501TIP3 OH215076 5.200 11.557 11.419 -0.0572 1.1413 0.0380 19501TIP3 H115077 5.202 11.636 11.473 1.6419 2.3173 -1.6229 19501TIP3 H215078 5.140 11.578 11.347 -3.8093 -1.0761 2.1803 19502TIP3 OH215079 2.538 6.300 4.635 0.1829 -0.3258 -0.5165 19502TIP3 H115080 2.504 6.311 4.724 -0.8081 0.8327 -1.0176 19502TIP3 H215081 2.612 6.240 4.645 0.0810 -0.2191 1.0873 19503TIP3 OH215082 1.487 1.210 13.072 0.3421 0.4671 -0.2166 19503TIP3 H115083 1.534 1.203 12.989 1.4683 -1.4343 0.5218 19503TIP3 H215084 1.549 1.254 13.131 -0.1599 1.1177 -0.1644 19504TIP3 OH215085 3.385 6.617 3.468 0.1157 0.2492 -0.4963 19504TIP3 H115086 3.333 6.575 3.537 0.4450 -0.1528 -0.4862 19504TIP3 H215087 3.322 6.668 3.418 -0.3423 -0.4631 -0.6608 19505TIP3 OH215088 8.160 3.950 2.307 0.4978 0.1950 -1.0127 19505TIP3 H115089 8.143 3.855 2.306 -1.4584 0.4979 -1.1112 19505TIP3 H215090 8.121 3.982 2.226 0.0329 1.2474 -0.3849 19506TIP3 OH215091 0.491 2.134 0.124 -0.2227 0.2436 -0.1207 19506TIP3 H115092 0.429 2.121 0.052 0.0381 1.2868 -0.5594 19506TIP3 H215093 0.521 2.046 0.147 -0.4024 -0.1185 -1.2104 19507TIP3 OH215094 9.514 4.539 3.767 0.2997 -0.7071 0.1151 19507TIP3 H115095 9.454 4.472 3.734 -0.4882 0.3749 -0.6877 19507TIP3 H215096 9.539 4.590 3.690 1.9762 -0.8823 0.4858 19508TIP3 OH215097 11.046 6.341 2.416 -0.7948 -0.3301 -0.6867 19508TIP3 H115098 10.999 6.387 2.487 0.8597 1.7397 -0.8294 19508TIP3 H215099 11.136 6.374 2.422 -0.5757 -0.0835 -3.7271 19509TIP3 OH215100 4.484 0.861 12.546 0.1321 0.4007 -0.6236 19509TIP3 H115101 4.391 0.877 12.562 0.4240 1.3348 0.1956 19509TIP3 H215102 4.516 0.940 12.504 0.4141 -0.2006 -1.5676 19510TIP3 OH215103 9.182 10.979 10.671 0.3769 -0.2305 -0.3099 19510TIP3 H115104 9.209 10.899 10.625 -2.3652 -1.2615 -0.3561 19510TIP3 H215105 9.123 11.023 10.609 -0.8735 -0.0044 0.9925 19511TIP3 OH215106 2.653 9.260 0.317 -0.1531 0.1180 -0.1373 19511TIP3 H115107 2.672 9.225 0.404 0.5136 -0.7280 -0.6046 19511TIP3 H215108 2.569 9.220 0.294 -0.4224 0.4925 0.1936 19512TIP3 OH215109 7.716 2.075 3.871 0.3116 -0.3932 0.4596 19512TIP3 H115110 7.756 2.009 3.814 -1.2997 0.5674 -1.9418 19512TIP3 H215111 7.778 2.147 3.871 0.8246 -0.8254 0.8522 19513TIP3 OH215112 1.278 1.082 13.436 0.7075 -0.3237 -0.2856 19513TIP3 H115113 1.257 1.129 13.516 1.0172 -0.7517 0.0533 19513TIP3 H215114 1.198 1.086 13.383 -0.1048 -1.5655 0.7955 19514TIP3 OH215115 4.991 11.320 2.855 -0.1186 -0.0416 0.0182 19514TIP3 H115116 4.937 11.372 2.795 0.0060 -0.8910 -0.8508 19514TIP3 H215117 5.060 11.380 2.883 -0.1420 0.3575 -0.7443 19515TIP3 OH215118 5.480 7.300 10.947 -0.6777 -0.3099 0.7116 19515TIP3 H115119 5.557 7.357 10.943 0.2562 -1.5891 -1.7887 19515TIP3 H215120 5.500 7.236 11.015 0.3568 -0.4369 0.3038 19516TIP3 OH215121 9.422 8.842 2.606 -0.1564 0.0110 0.3856 19516TIP3 H115122 9.466 8.902 2.666 -1.3520 -0.6924 2.0499 19516TIP3 H215123 9.329 8.852 2.626 -0.7195 0.4664 -2.0773 19517TIP3 OH215124 9.936 4.609 10.771 0.1931 -0.2750 -0.0726 19517TIP3 H115125 9.902 4.572 10.690 1.6387 -0.1660 -0.7593 19517TIP3 H215126 9.965 4.697 10.747 -1.0364 0.4624 1.0032 19518TIP3 OH215127 5.998 6.679 0.051 0.0674 0.0459 0.2863 19518TIP3 H115128 5.916 6.631 0.065 -0.6552 0.6146 -1.7047 19518TIP3 H215129 5.983 6.763 0.094 0.6320 -0.7682 2.1670 19519TIP3 OH215130 8.511 5.547 3.154 0.7859 0.5703 0.4913 19519TIP3 H115131 8.469 5.573 3.236 0.6013 2.2667 -0.1102 19519TIP3 H215132 8.597 5.514 3.181 0.7916 1.2672 1.3642 19520TIP3 OH215133 7.404 11.054 11.140 -0.6466 -0.6157 -0.4967 19520TIP3 H115134 7.465 10.986 11.114 1.0415 0.5116 0.3442 19520TIP3 H215135 7.366 11.085 11.058 -2.6864 -3.5714 -0.8182 19521TIP3 OH215136 6.137 7.528 1.180 -0.4230 -0.2479 -0.0934 19521TIP3 H115137 6.128 7.622 1.197 -0.6182 -0.0567 -1.2019 19521TIP3 H215138 6.075 7.486 1.240 -0.5723 0.3482 0.1703 19522TIP3 OH215139 1.444 1.170 2.659 -1.0062 -0.2642 -0.9029 19522TIP3 H115140 1.526 1.179 2.610 -0.7102 -0.2295 -0.4065 19522TIP3 H215141 1.382 1.224 2.611 -0.3384 0.9796 -0.3954 19523TIP3 OH215142 2.194 4.736 10.132 0.4132 -0.1361 0.4706 19523TIP3 H115143 2.166 4.796 10.062 -1.0162 -1.8656 -0.5077 19523TIP3 H215144 2.273 4.694 10.097 0.9815 0.5790 0.8517 19524TIP3 OH215145 9.763 8.944 1.919 0.6366 -0.3978 -0.1014 19524TIP3 H115146 9.731 8.855 1.906 1.1192 -0.5004 -0.6112 19524TIP3 H215147 9.766 8.982 1.832 -0.4026 0.4233 0.1987 19525TIP3 OH215148 4.639 9.769 9.665 0.2540 -0.1069 0.6411 19525TIP3 H115149 4.554 9.785 9.705 0.8040 0.2223 1.7287 19525TIP3 H215150 4.693 9.735 9.736 2.0240 2.9596 0.9755 19526TIP3 OH215151 0.620 11.256 0.796 -0.3031 -0.3624 0.2963 19526TIP3 H115152 0.636 11.350 0.787 -2.2526 0.1404 1.5369 19526TIP3 H215153 0.697 11.223 0.843 -0.0102 0.7713 0.6482 19527TIP3 OH215154 0.075 5.950 11.107 -0.1551 -0.1187 0.6386 19527TIP3 H115155 0.073 5.867 11.154 1.1805 0.4961 1.8680 19527TIP3 H215156 0.166 5.961 11.080 -0.5414 0.4174 -0.5435 19528TIP3 OH215157 9.183 6.994 2.287 0.2164 -0.3998 -0.0237 19528TIP3 H115158 9.094 6.968 2.264 0.0212 0.6838 -0.6050 19528TIP3 H215159 9.227 6.913 2.312 -0.8412 -0.9921 -0.0431 19529TIP3 OH215160 6.359 1.320 2.568 -0.1082 -0.4568 -0.2193 19529TIP3 H115161 6.437 1.285 2.527 -0.0754 -1.1878 0.4590 19529TIP3 H215162 6.355 1.279 2.654 0.8137 2.3708 1.3003 19530TIP3 OH215163 1.461 9.759 3.374 -0.6920 0.5426 0.2258 19530TIP3 H115164 1.440 9.725 3.286 0.6270 -0.8411 0.3996 19530TIP3 H215165 1.390 9.819 3.394 -1.8593 -0.3051 -1.1537 19531TIP3 OH215166 5.769 2.737 10.686 -0.0948 0.1821 0.2786 19531TIP3 H115167 5.772 2.798 10.760 -1.7356 -1.6688 2.0090 19531TIP3 H215168 5.834 2.670 10.707 -0.6637 -0.4293 0.1404 19532TIP3 OH215169 1.122 4.267 0.721 0.2493 0.0189 -0.0142 19532TIP3 H115170 1.035 4.227 0.728 0.3626 -0.2474 -0.1432 19532TIP3 H215171 1.103 4.360 0.704 -0.0132 0.1374 0.8572 19533TIP3 OH215172 6.113 1.090 4.537 0.4057 0.3855 -0.5590 19533TIP3 H115173 6.110 1.096 4.633 -0.8534 -0.9373 -0.4968 19533TIP3 H215174 6.079 1.003 4.517 1.7019 0.1977 -2.1757 19534TIP3 OH215175 6.724 7.377 12.298 0.0758 0.1833 0.5746 19534TIP3 H115176 6.762 7.350 12.215 2.1600 -0.3193 1.6227 19534TIP3 H215177 6.630 7.373 12.284 0.3695 0.3259 -1.8043 19535TIP3 OH215178 9.705 2.567 9.887 0.4525 -0.1009 0.2257 19535TIP3 H115179 9.742 2.521 9.962 -1.1169 -0.2328 0.9474 19535TIP3 H215180 9.705 2.659 9.913 1.7874 0.1204 -0.4513 19536TIP3 OH215181 0.717 7.012 10.909 0.1737 0.5510 0.7330 19536TIP3 H115182 0.678 6.933 10.946 -0.2978 0.7182 0.5958 19536TIP3 H215183 0.686 7.014 10.818 -1.4384 1.9321 1.2712 19537TIP3 OH215184 7.549 11.081 3.108 -0.3597 -0.2805 -0.0900 19537TIP3 H115185 7.516 10.995 3.081 -0.2106 -1.1089 2.1831 19537TIP3 H215186 7.531 11.086 3.202 1.3434 1.3712 0.2209 19538TIP3 OH215187 0.983 8.968 2.869 0.2486 0.1847 -0.2232 19538TIP3 H115188 0.972 8.955 2.775 0.3380 -3.0497 0.0997 19538TIP3 H215189 1.077 8.963 2.884 0.1626 -0.6047 0.1389 19539TIP3 OH215190 11.559 1.638 3.923 0.4785 0.1835 0.5897 19539TIP3 H115191 11.483 1.586 3.948 0.7923 -0.0791 1.0100 19539TIP3 H215192 11.523 1.711 3.872 -0.0772 0.2052 1.0077 19540TIP3 OH215193 6.718 8.170 11.364 0.5050 0.2993 -0.0587 19540TIP3 H115194 6.713 8.266 11.360 -1.8271 0.2148 -3.1915 19540TIP3 H215195 6.783 8.147 11.298 -0.2397 -0.2860 -0.6007 19541TIP3 OH215196 9.668 7.044 0.975 -0.5879 -0.1602 -0.1988 19541TIP3 H115197 9.649 6.952 0.959 1.2338 -0.3613 -1.4505 19541TIP3 H215198 9.609 7.069 1.046 0.7517 -2.9902 2.0814 19542TIP3 OH215199 10.929 8.591 2.081 -0.7114 0.4167 -0.3999 19542TIP3 H115200 10.955 8.586 2.173 -3.4949 0.9913 0.5115 19542TIP3 H215201 11.011 8.577 2.033 0.6037 -1.5165 2.1072 19543TIP3 OH215202 7.194 7.438 0.563 -1.0823 0.8884 -0.1513 19543TIP3 H115203 7.165 7.360 0.516 -0.3702 0.4426 0.1185 19543TIP3 H215204 7.253 7.482 0.502 -0.8867 0.8043 -0.0248 19544TIP3 OH215205 8.885 5.691 2.140 0.3109 -0.3502 0.0882 19544TIP3 H115206 8.873 5.616 2.198 -1.3350 1.0763 1.7367 19544TIP3 H215207 8.923 5.759 2.196 -0.7168 0.8721 -0.6258 19545TIP3 OH215208 7.345 10.474 12.838 0.8206 -0.2482 -0.1194 19545TIP3 H115209 7.319 10.480 12.930 1.5916 -0.1613 0.1017 19545TIP3 H215210 7.438 10.497 12.838 0.6416 0.5348 -1.0361 19546TIP3 OH215211 4.545 3.507 12.127 0.4460 -0.4984 -0.2890 19546TIP3 H115212 4.525 3.414 12.136 0.7463 -0.4791 0.8060 19546TIP3 H215213 4.505 3.547 12.204 1.9357 -0.0159 0.2872 19547TIP3 OH215214 6.962 4.653 11.596 -0.0522 -0.1931 -0.2984 19547TIP3 H115215 6.991 4.733 11.640 -0.9026 0.0532 -0.1549 19547TIP3 H215216 6.879 4.632 11.639 -0.1292 -0.8180 -0.7454 19548TIP3 OH215217 10.090 8.399 12.661 -0.4863 0.5008 0.3592 19548TIP3 H115218 10.101 8.308 12.636 0.6048 0.2226 1.7414 19548TIP3 H215219 10.046 8.396 12.746 2.0330 1.1080 1.7648 19549TIP3 OH215220 9.136 11.038 2.132 0.0349 -0.4713 0.2743 19549TIP3 H115221 9.083 11.117 2.144 -0.7983 -0.9116 -0.3874 19549TIP3 H215222 9.170 11.045 2.043 -0.1987 -0.9419 0.1424 19550TIP3 OH215223 5.573 6.939 10.527 0.2539 -0.4349 0.3273 19550TIP3 H115224 5.642 6.998 10.496 0.7719 -0.0714 2.0788 19550TIP3 H215225 5.531 6.986 10.599 -0.3265 -1.5850 0.7615 19551TIP3 OH215226 7.680 11.456 12.720 -0.0685 0.2978 0.1294 19551TIP3 H115227 7.733 11.388 12.761 0.5042 1.2302 0.9879 19551TIP3 H215228 7.660 11.422 12.632 0.4694 -0.8167 0.4243 19552TIP3 OH215229 9.505 5.408 0.636 0.6997 -0.1100 -0.6645 19552TIP3 H115230 9.572 5.475 0.631 0.1870 0.5376 0.7569 19552TIP3 H215231 9.422 5.456 0.640 0.4420 -0.4468 4.6109 19553TIP3 OH215232 8.971 5.317 10.011 -0.5639 0.2513 0.1266 19553TIP3 H115233 8.979 5.412 10.020 -0.1242 0.1134 1.4222 19553TIP3 H215234 9.014 5.282 10.089 -0.0052 -1.0449 -0.7432 19554TIP3 OH215235 6.216 1.681 1.116 0.5729 0.2835 0.3228 19554TIP3 H115236 6.122 1.660 1.123 0.9577 -1.7394 0.1362 19554TIP3 H215237 6.229 1.752 1.179 -1.0216 0.3834 0.5948 19555TIP3 OH215238 10.934 1.447 12.491 -0.2960 -0.1355 0.1258 19555TIP3 H115239 10.856 1.501 12.504 -0.6912 -0.6652 -0.0105 19555TIP3 H215240 11.002 1.491 12.542 -1.0221 -0.4268 1.3816 19556TIP3 OH215241 9.497 6.188 9.428 -0.2918 0.7037 0.1964 19556TIP3 H115242 9.424 6.249 9.421 -1.2952 -0.3938 0.8522 19556TIP3 H215243 9.494 6.137 9.348 -0.8127 0.0532 0.6234 19557TIP3 OH215244 9.259 11.132 3.135 0.0765 -0.1110 0.1789 19557TIP3 H115245 9.287 11.205 3.190 -0.6602 -0.2109 0.7138 19557TIP3 H215246 9.168 11.115 3.162 -0.5732 0.3178 -1.5832 19558TIP3 OH215247 0.337 7.352 8.107 -0.1130 0.1384 0.7544 19558TIP3 H115248 0.330 7.447 8.102 0.2701 0.1101 -0.6403 19558TIP3 H215249 0.431 7.335 8.108 -0.1028 -0.1549 3.5749 19559TIP3 OH215250 6.837 2.187 11.957 0.4359 0.1793 -0.6063 19559TIP3 H115251 6.845 2.153 12.046 -0.7478 -1.7998 -1.2129 19559TIP3 H215252 6.927 2.208 11.932 0.9397 -0.4097 0.6028 19560TIP3 OH215253 6.360 5.257 13.482 -0.4186 0.0874 -0.3560 19560TIP3 H115254 6.330 5.319 13.415 -1.5921 -0.2421 -0.1620 19560TIP3 H215255 6.438 5.217 13.444 -0.4462 0.6940 -1.0739 19561TIP3 OH215256 8.658 10.265 12.919 -0.5382 -0.5119 -0.0593 19561TIP3 H115257 8.562 10.269 12.925 -0.4199 0.2810 2.5373 19561TIP3 H215258 8.676 10.270 12.825 -3.0832 -2.9356 -0.8252 19562TIP3 OH215259 6.075 11.477 3.677 0.3033 -0.1131 0.0097 19562TIP3 H115260 6.015 11.404 3.663 0.1919 -0.0985 0.4060 19562TIP3 H215261 6.027 11.554 3.646 0.0062 -0.0623 0.5943 19563TIP3 OH215262 11.141 0.358 13.277 -0.3449 -0.0332 -0.0677 19563TIP3 H115263 11.099 0.285 13.231 -1.4710 0.6161 -0.1247 19563TIP3 H215264 11.233 0.332 13.286 -0.4795 -0.9353 -1.1175 19564TIP3 OH215265 5.872 11.174 9.108 0.0878 0.1460 -0.0150 19564TIP3 H115266 5.960 11.210 9.099 0.0525 0.4119 0.6461 19564TIP3 H215267 5.870 11.100 9.047 1.3182 -0.8911 1.1504 19565TIP3 OH215268 10.119 8.763 11.453 -0.0349 -0.6427 -0.1157 19565TIP3 H115269 10.184 8.813 11.502 0.8957 0.1094 -2.0128 19565TIP3 H215270 10.156 8.674 11.449 0.3564 -0.4785 -0.2576 19566TIP3 OH215271 7.795 1.630 4.161 0.2271 0.0044 0.0112 19566TIP3 H115272 7.773 1.604 4.250 1.4276 0.8976 0.6049 19566TIP3 H215273 7.891 1.637 4.161 0.2065 0.6472 -1.1581 19567TIP3 OH215274 6.476 11.101 12.008 -1.0372 0.3862 0.0311 19567TIP3 H115275 6.511 11.012 12.014 0.4298 0.7383 -2.1903 19567TIP3 H215276 6.468 11.130 12.099 0.3779 -1.2842 0.7529 19568TIP3 OH215277 8.122 2.844 3.031 -0.1999 -0.0960 0.0279 19568TIP3 H115278 8.089 2.770 3.082 -0.5275 0.0649 0.0498 19568TIP3 H215279 8.160 2.903 3.096 -1.2561 0.4479 0.1736 19569TIP3 OH215280 2.017 8.030 2.659 0.7734 0.2911 0.3326 19569TIP3 H115281 1.931 8.065 2.680 0.4230 1.7291 -2.9506 19569TIP3 H215282 2.078 8.085 2.708 -0.0731 1.2665 0.3212 19570TIP3 OH215283 3.460 7.897 11.227 -0.5387 0.5439 -0.4706 19570TIP3 H115284 3.387 7.956 11.213 -0.0730 1.0431 -0.8384 19570TIP3 H215285 3.498 7.925 11.310 1.1335 2.3656 -1.7479 19571TIP3 OH215286 9.633 11.234 8.756 -0.0743 0.2746 -0.0544 19571TIP3 H115287 9.690 11.232 8.833 -1.2251 -0.2586 0.8273 19571TIP3 H215288 9.555 11.282 8.787 -0.3928 0.3885 -1.0122 19572TIP3 OH215289 4.078 2.651 2.334 -0.0328 -0.1981 -0.1207 19572TIP3 H115290 4.173 2.655 2.335 -0.0719 1.5441 -0.0722 19572TIP3 H215291 4.050 2.743 2.334 -1.7096 -0.6722 -0.2343 19573TIP3 OH215292 2.071 7.719 2.882 -0.3210 -0.1910 0.1817 19573TIP3 H115293 2.089 7.631 2.915 2.1457 -0.7112 -2.2292 19573TIP3 H215294 2.021 7.705 2.801 0.5646 0.5381 -0.5199 19574TIP3 OH215295 0.498 9.458 1.862 0.2404 0.3274 -0.5999 19574TIP3 H115296 0.491 9.367 1.893 -0.0444 0.1106 -1.2979 19574TIP3 H215297 0.464 9.456 1.773 -1.7480 1.5302 0.0800 19575TIP3 OH215298 9.630 10.402 0.441 1.1447 0.2622 -0.5510 19575TIP3 H115299 9.556 10.429 0.386 0.5702 0.6270 0.3665 19575TIP3 H215300 9.686 10.479 0.446 -0.8485 1.7030 2.6485 19576TIP3 OH215301 8.114 4.171 -0.011 -0.0095 -0.1706 0.0243 19576TIP3 H115302 8.052 4.181 0.061 0.9852 -0.6609 0.9552 19576TIP3 H215303 8.189 4.226 0.013 -0.5286 1.4226 -1.6692 19577TIP3 OH215304 2.598 0.916 3.148 0.0426 0.0871 0.0718 19577TIP3 H115305 2.510 0.933 3.182 0.1451 0.8770 -0.0342 19577TIP3 H215306 2.652 0.986 3.185 0.0860 1.1991 -1.9579 19578TIP3 OH215307 0.837 7.645 8.770 0.2233 -0.0225 -0.3358 19578TIP3 H115308 0.802 7.586 8.837 -0.3258 -1.4075 -1.7757 19578TIP3 H215309 0.896 7.703 8.818 1.1549 -2.0338 1.1106 19579TIP3 OH215310 8.274 5.628 10.762 -0.0595 -0.1906 0.1002 19579TIP3 H115311 8.366 5.626 10.788 0.1867 1.9963 -0.3617 19579TIP3 H215312 8.273 5.685 10.686 -1.7925 -0.2923 0.0256 19580TIP3 OH215313 7.121 6.576 10.824 -0.2477 -0.1622 -0.2925 19580TIP3 H115314 7.063 6.529 10.764 1.5482 1.0184 -3.1823 19580TIP3 H215315 7.207 6.535 10.812 0.2204 0.2816 1.3380 19581TIP3 OH215316 9.257 1.235 12.788 0.0992 -0.1986 -0.0281 19581TIP3 H115317 9.177 1.242 12.840 0.5456 -0.4858 0.7187 19581TIP3 H215318 9.278 1.324 12.762 -0.6521 -0.1640 -0.5189 19582TIP3 OH215319 10.491 10.554 4.858 0.0211 0.4597 -0.2045 19582TIP3 H115320 10.576 10.569 4.899 -0.7474 0.9340 1.2734 19582TIP3 H215321 10.435 10.624 4.890 -1.0999 -0.1824 -0.6708 19583TIP3 OH215322 9.439 9.158 10.800 0.2050 0.0641 -0.3429 19583TIP3 H115323 9.446 9.252 10.819 -0.1299 0.7675 -3.1309 19583TIP3 H215324 9.501 9.144 10.728 0.1933 -1.8611 -0.0175 19584TIP3 OH215325 6.509 10.143 9.223 -0.0822 -0.4880 -0.2910 19584TIP3 H115326 6.499 10.107 9.311 -0.0232 0.1904 0.0018 19584TIP3 H215327 6.424 10.132 9.182 -0.9712 1.6372 0.8006 19585TIP3 OH215328 11.463 7.968 9.196 0.0889 0.2559 -0.4050 19585TIP3 H115329 11.463 7.898 9.261 0.9340 0.1487 -0.5031 19585TIP3 H215330 11.481 7.924 9.113 -0.8542 0.4076 -0.7032 19586TIP3 OH215331 9.666 6.777 4.521 -0.8599 -0.2286 -0.2332 19586TIP3 H115332 9.737 6.773 4.585 -1.5164 -0.5012 0.4946 19586TIP3 H215333 9.681 6.703 4.463 -1.9057 -1.7582 1.3772 19587TIP3 OH215334 11.242 6.645 12.628 -0.9981 0.5088 -0.4489 19587TIP3 H115335 11.330 6.613 12.645 -0.6384 0.6645 -1.8603 19587TIP3 H215336 11.201 6.651 12.714 0.1589 -0.1560 0.1715 19588TIP3 OH215337 6.545 0.358 9.080 0.2025 0.0611 0.3992 19588TIP3 H115338 6.477 0.362 9.013 0.3848 -0.4407 0.1739 19588TIP3 H215339 6.615 0.413 9.047 -0.6300 1.7182 1.2832 19589TIP3 OH215340 0.017 4.721 4.869 0.5482 0.4281 0.3015 19589TIP3 H115341 0.057 4.807 4.885 0.7236 0.2475 0.8618 19589TIP3 H215342 0.089 4.667 4.835 0.1788 0.8072 -1.1487 19590TIP3 OH215343 1.993 7.767 11.242 -0.0731 0.5931 0.0173 19590TIP3 H115344 1.935 7.843 11.251 0.4042 0.9405 0.2042 19590TIP3 H215345 2.021 7.748 11.331 2.1551 2.0581 -0.2981 19591TIP3 OH215346 11.086 1.935 11.171 -0.1252 -0.3045 0.0185 19591TIP3 H115347 11.137 1.885 11.234 0.3192 -0.2370 -0.2841 19591TIP3 H215348 11.077 1.877 11.096 0.8381 0.2502 -0.5433 19592TIP3 OH215349 10.653 9.517 0.936 0.2294 -0.2965 0.3084 19592TIP3 H115350 10.584 9.452 0.946 0.4820 -0.9925 -1.8417 19592TIP3 H215351 10.608 9.597 0.908 0.0565 0.1054 1.6545 19593TIP3 OH215352 10.613 11.477 10.733 -0.0221 0.1854 -0.5631 19593TIP3 H115353 10.565 11.403 10.771 -2.3451 1.1697 -1.3769 19593TIP3 H215354 10.619 11.540 10.804 0.2038 -0.0111 -0.4077 19594TIP3 OH215355 11.436 3.607 3.953 -0.3651 0.2098 -0.0670 19594TIP3 H115356 11.470 3.598 3.864 0.5943 0.6810 0.2389 19594TIP3 H215357 11.387 3.690 3.952 -2.9861 -1.2101 -0.9351 19595TIP3 OH215358 8.233 3.112 12.320 -0.1200 -0.4441 0.1935 19595TIP3 H115359 8.202 3.115 12.411 -0.8457 -1.7192 0.0131 19595TIP3 H215360 8.187 3.037 12.282 2.6885 -2.0518 -0.2868 19596TIP3 OH215361 5.000 9.922 11.882 -0.2792 -0.2310 0.7380 19596TIP3 H115362 4.932 9.855 11.879 -0.5338 0.0547 -0.2084 19596TIP3 H215363 4.963 9.996 11.834 1.2610 -0.6147 -1.1594 19597TIP3 OH215364 5.105 2.853 11.942 -0.1575 -0.4158 0.6031 19597TIP3 H115365 5.103 2.884 11.851 -1.4826 1.0769 1.0757 19597TIP3 H215366 5.068 2.765 11.938 -0.2251 -0.3585 -0.3094 19598TIP3 OH215367 0.182 4.322 12.357 0.0834 -0.1802 0.3726 19598TIP3 H115368 0.178 4.347 12.449 -0.4904 3.0678 -0.4130 19598TIP3 H215369 0.275 4.325 12.335 0.0510 1.5183 0.3276 19599TIP3 OH215370 11.005 3.546 12.661 -0.7686 0.3087 0.1711 19599TIP3 H115371 10.984 3.638 12.677 -0.9533 -0.0270 1.9839 19599TIP3 H215372 11.043 3.546 12.573 0.6206 2.3445 0.6958 19600TIP3 OH215373 3.055 6.599 12.658 -0.2199 0.0983 0.5065 19600TIP3 H115374 2.994 6.671 12.644 -0.4352 0.1072 1.4724 19600TIP3 H215375 3.014 6.524 12.614 0.8258 0.9024 -2.0620 19601TIP3 OH215376 0.333 10.191 1.912 -0.4874 0.2414 0.1727 19601TIP3 H115377 0.417 10.157 1.880 0.3095 1.0546 1.3266 19601TIP3 H215378 0.309 10.133 1.984 -0.2093 0.8258 0.7435 19602TIP3 OH215379 8.887 8.708 12.938 -0.0188 0.6351 0.0544 19602TIP3 H115380 8.810 8.728 12.992 0.0456 0.5287 0.1831 19602TIP3 H215381 8.924 8.629 12.977 -0.1989 0.3301 -0.3829 19603TIP3 OH215382 1.966 11.354 4.010 -0.6756 -0.5385 0.0963 19603TIP3 H115383 2.008 11.440 4.014 2.4113 -1.9309 0.6509 19603TIP3 H215384 1.922 11.344 4.094 -1.2970 0.5845 -0.0833 19604TIP3 OH215385 5.047 7.737 11.553 -0.0028 -0.0204 0.1947 19604TIP3 H115386 5.094 7.819 11.538 -0.5162 0.5670 1.6172 19604TIP3 H215387 5.074 7.709 11.640 0.0856 -1.3315 -0.2326 19605TIP3 OH215388 9.533 6.080 2.245 -0.0140 -0.5216 -0.4379 19605TIP3 H115389 9.500 6.024 2.316 -0.6731 -1.3561 -1.3863 19605TIP3 H215390 9.455 6.127 2.215 0.3418 0.1255 -0.3594 19606TIP3 OH215391 8.803 4.036 11.951 0.1358 -0.1781 0.1042 19606TIP3 H115392 8.821 4.109 11.892 1.5551 0.3907 1.2011 19606TIP3 H215393 8.723 4.062 11.996 -0.1138 0.0735 -0.4640 19607TIP3 OH215394 7.255 9.971 9.023 0.2801 0.3694 -0.4565 19607TIP3 H115395 7.192 10.024 8.975 -0.5424 0.9658 1.1883 19607TIP3 H215396 7.340 10.013 9.005 0.2773 -0.4687 -2.7148 19608TIP3 OH215397 10.940 7.816 12.509 0.2690 -0.5272 0.7484 19608TIP3 H115398 11.029 7.782 12.515 0.5646 0.2529 0.8661 19608TIP3 H215399 10.929 7.867 12.590 -0.3410 -0.7573 0.8131 19609TIP3 OH215400 1.591 4.499 9.751 -0.2149 0.9539 -0.2880 19609TIP3 H115401 1.670 4.490 9.804 0.1696 1.0507 -0.8337 19609TIP3 H215402 1.586 4.417 9.701 -1.9156 -0.2299 1.6432 19610TIP3 OH215403 6.602 5.137 1.529 -0.0377 -0.3837 -0.5121 19610TIP3 H115404 6.598 5.106 1.619 -0.1938 -1.4001 -0.8607 19610TIP3 H215405 6.669 5.206 1.530 1.5492 -1.8769 -0.0463 19611TIP3 OH215406 10.502 4.258 10.896 -0.3837 -0.2121 -0.0890 19611TIP3 H115407 10.506 4.194 10.967 1.9417 -0.4523 -0.3366 19611TIP3 H215408 10.521 4.342 10.939 -0.3943 -0.1503 -0.2050 19612TIP3 OH215409 4.830 3.673 10.062 -0.3655 -0.2454 0.6045 19612TIP3 H115410 4.873 3.698 9.980 0.6355 -0.2546 1.1156 19612TIP3 H215411 4.738 3.695 10.047 -0.3525 -1.0379 -0.8307 19613TIP3 OH215412 9.404 5.080 3.398 0.0085 -0.4263 0.2328 19613TIP3 H115413 9.368 5.047 3.480 1.4005 -0.1606 0.9859 19613TIP3 H215414 9.334 5.133 3.360 -0.9753 -1.3170 0.7857 19614TIP3 OH215415 6.911 4.229 2.139 0.1776 0.6638 0.1578 19614TIP3 H115416 6.954 4.238 2.224 0.6216 0.8275 -0.0819 19614TIP3 H215417 6.882 4.318 2.118 0.6359 0.7385 -0.1597 19615TIP3 OH215418 8.425 5.786 1.431 0.0253 -0.0948 0.0691 19615TIP3 H115419 8.451 5.793 1.523 -0.1366 -2.3976 0.3422 19615TIP3 H215420 8.487 5.724 1.393 0.2419 1.0200 -1.4757 19616TIP3 OH215421 2.616 4.304 10.899 -0.5266 -0.3992 0.1080 19616TIP3 H115422 2.590 4.264 10.816 -1.5286 1.0860 -0.3322 19616TIP3 H215423 2.627 4.230 10.959 1.2771 -1.5760 -1.5867 19617TIP3 OH215424 6.968 2.481 9.723 0.0790 -0.3486 -0.0061 19617TIP3 H115425 6.888 2.530 9.702 1.1281 1.7327 0.5057 19617TIP3 H215426 7.017 2.478 9.641 -0.7336 -2.1483 -0.4681 19618TIP3 OH215427 7.712 3.806 12.903 0.1799 -0.2834 0.1221 19618TIP3 H115428 7.682 3.886 12.859 -0.6559 -1.0781 -0.8299 19618TIP3 H215429 7.785 3.834 12.957 0.4091 0.9937 -0.7944 19619TIP3 OH215430 5.956 9.656 4.325 -0.0971 0.4346 0.0610 19619TIP3 H115431 5.931 9.699 4.243 0.0733 -1.1341 -0.8684 19619TIP3 H215432 6.001 9.576 4.297 -0.0362 -0.1397 1.6937 19620TIP3 OH215433 10.819 2.788 12.993 0.0823 0.0816 -0.0585 19620TIP3 H115434 10.739 2.745 13.023 1.2664 -1.6411 0.7677 19620TIP3 H215435 10.855 2.829 13.071 -0.0592 1.0495 -0.4768 19621TIP3 OH215436 2.680 3.426 11.952 -0.0870 -0.1906 -0.1961 19621TIP3 H115437 2.732 3.425 11.871 -0.0289 0.1699 -0.1658 19621TIP3 H215438 2.590 3.414 11.922 -0.2096 1.1073 -0.4424 19622TIP3 OH215439 10.287 10.165 0.500 0.4812 0.1332 0.0742 19622TIP3 H115440 10.211 10.210 0.536 -1.6808 -2.6151 -0.6651 19622TIP3 H215441 10.331 10.128 0.576 -0.2513 -0.1572 0.3678 19623TIP3 OH215442 8.517 10.030 3.663 -0.0505 -0.4947 0.0379 19623TIP3 H115443 8.531 10.060 3.752 -0.4944 -0.5159 0.1149 19623TIP3 H215444 8.422 10.025 3.653 -0.0533 0.9879 -0.9176 19624TIP3 OH215445 1.133 8.929 1.787 -0.2325 -0.2222 -0.0555 19624TIP3 H115446 1.208 8.895 1.737 -0.7728 -1.2549 -0.1998 19624TIP3 H215447 1.080 8.851 1.806 -0.4448 0.2714 1.4554 19625TIP3 OH215448 3.038 5.062 11.761 -0.2671 0.1864 -0.1790 19625TIP3 H115449 2.956 5.094 11.799 0.3878 0.0940 1.3957 19625TIP3 H215450 3.014 5.034 11.672 -1.7741 0.8488 -0.0098 19626TIP3 OH215451 8.484 7.372 9.251 -0.0756 0.0734 -0.4353 19626TIP3 H115452 8.575 7.358 9.224 -0.7961 -0.5659 -2.7516 19626TIP3 H215453 8.477 7.466 9.264 1.5214 -0.0742 2.4296 19627TIP3 OH215454 2.909 0.375 11.149 0.0697 -0.0570 0.4615 19627TIP3 H115455 2.913 0.306 11.083 2.5517 -0.8514 1.3466 19627TIP3 H215456 2.883 0.453 11.100 -1.0594 -1.2255 -0.8733 19628TIP3 OH215457 11.452 0.028 13.599 -0.1205 -0.0007 -0.5152 19628TIP3 H115458 11.522 0.054 13.659 0.0437 -0.5328 -0.4671 19628TIP3 H215459 11.491 0.034 13.512 -0.5114 1.2490 -0.6128 19629TIP3 OH215460 2.692 2.584 9.638 -0.0559 -0.1092 -0.9750 19629TIP3 H115461 2.747 2.619 9.568 2.0277 -0.3699 0.4243 19629TIP3 H215462 2.709 2.641 9.713 -0.8857 -0.8591 -0.1942 19630TIP3 OH215463 5.717 10.185 9.648 0.2930 -0.0856 0.4972 19630TIP3 H115464 5.761 10.134 9.580 1.5923 -0.5413 1.6296 19630TIP3 H215465 5.747 10.275 9.634 0.8877 -0.2464 0.7057 19631TIP3 OH215466 2.120 3.660 1.040 -0.5313 -0.0654 0.2954 19631TIP3 H115467 2.026 3.649 1.029 -0.8087 1.2256 1.1408 19631TIP3 H215468 2.136 3.645 1.133 0.2390 -1.0970 0.0163 19632TIP3 OH215469 4.054 5.849 10.834 0.0811 -0.0273 -0.2405 19632TIP3 H115470 4.142 5.812 10.840 0.5732 1.2295 0.5297 19632TIP3 H215471 4.037 5.887 10.920 -0.1004 2.1483 -1.1636 19633TIP3 OH215472 8.927 5.312 0.513 0.2939 0.3522 0.0392 19633TIP3 H115473 8.833 5.316 0.528 0.4655 1.1561 0.9671 19633TIP3 H215474 8.938 5.334 0.420 -0.3833 0.9000 0.0840 19634TIP3 OH215475 4.204 10.015 1.162 0.0594 0.1809 -0.1934 19634TIP3 H115476 4.154 10.045 1.237 0.3185 -0.0805 0.0873 19634TIP3 H215477 4.294 10.045 1.179 0.1188 0.1245 -0.3981 19635TIP3 OH215478 2.232 2.709 4.025 0.2861 0.5311 -0.0568 19635TIP3 H115479 2.160 2.653 3.997 0.5245 -0.1146 0.5861 19635TIP3 H215480 2.293 2.709 3.950 -0.2301 0.8461 -0.4876 19636TIP3 OH215481 8.743 6.308 11.913 0.3060 -0.1427 -0.3614 19636TIP3 H115482 8.673 6.353 11.960 0.4552 0.4170 -0.6546 19636TIP3 H215483 8.823 6.334 11.958 0.4626 0.5093 -0.9939 19637TIP3 OH215484 11.229 10.594 1.657 -0.1651 0.0428 -0.5679 19637TIP3 H115485 11.305 10.547 1.624 1.0658 1.7480 -0.3080 19637TIP3 H215486 11.252 10.618 1.747 -1.3134 -0.0452 -0.2322 19638TIP3 OH215487 3.383 5.304 1.653 0.1817 0.5382 -0.1519 19638TIP3 H115488 3.288 5.292 1.650 0.2742 -0.1476 -0.6751 19638TIP3 H215489 3.397 5.378 1.712 -0.4987 -1.3865 2.6242 19639TIP3 OH215490 9.072 2.506 8.742 -0.0171 0.1746 0.2896 19639TIP3 H115491 9.018 2.489 8.665 0.6802 2.0666 -0.6573 19639TIP3 H215492 9.146 2.446 8.732 -0.6759 -0.6774 0.3246 19640TIP3 OH215493 2.928 2.796 0.038 -0.2024 -0.1162 0.3892 19640TIP3 H115494 2.940 2.701 0.049 1.2526 0.1947 1.8804 19640TIP3 H215495 2.837 2.805 0.009 -0.0227 -2.0331 -1.0122 19641TIP3 OH215496 10.237 8.380 3.749 -0.0260 -0.3809 -0.1284 19641TIP3 H115497 10.274 8.292 3.751 -1.1196 -0.9438 -2.1864 19641TIP3 H215498 10.145 8.368 3.772 0.1485 0.4917 1.1636 19642TIP3 OH215499 0.709 9.154 1.086 -0.1162 0.6680 0.4539 19642TIP3 H115500 0.717 9.107 1.169 0.0445 -0.5043 -0.2076 19642TIP3 H215501 0.792 9.201 1.077 -0.0251 0.5824 0.8258 19643TIP3 OH215502 5.330 4.896 9.485 0.4762 -0.5378 0.6204 19643TIP3 H115503 5.378 4.888 9.402 0.7904 -1.0815 0.8537 19643TIP3 H215504 5.244 4.857 9.466 -0.2304 1.2349 -0.0622 19644TIP3 OH215505 2.863 0.301 11.740 0.2306 0.0910 0.0723 19644TIP3 H115506 2.941 0.307 11.686 0.9678 -0.9120 0.9698 19644TIP3 H215507 2.798 0.355 11.695 0.3245 -1.8299 -2.6163 19645TIP3 OH215508 5.966 10.234 11.957 1.1100 -0.1796 0.0718 19645TIP3 H115509 5.963 10.326 11.931 1.5467 -0.1109 0.2611 19645TIP3 H215510 6.045 10.200 11.915 0.1775 -0.8442 -1.2087 19646TIP3 OH215511 1.131 10.409 2.123 -0.0224 0.3916 -0.0928 19646TIP3 H115512 1.150 10.369 2.038 -1.2824 -0.2806 -0.0874 19646TIP3 H215513 1.206 10.386 2.178 -0.5879 -1.8835 -0.1436 19647TIP3 OH215514 4.770 9.732 9.026 -0.5163 0.2874 0.6870 19647TIP3 H115515 4.774 9.765 8.936 -3.3728 -0.6982 0.1099 19647TIP3 H215516 4.849 9.767 9.068 1.0459 0.5907 -2.2339 19648TIP3 OH215517 1.124 0.405 2.790 -0.6026 -0.1717 -0.5216 19648TIP3 H115518 1.131 0.446 2.876 -0.7492 -1.0867 -0.0549 19648TIP3 H215519 1.036 0.367 2.788 -0.1082 -1.3595 -0.5075 19649TIP3 OH215520 3.944 3.797 3.846 1.0452 0.3071 -0.1610 19649TIP3 H115521 3.976 3.828 3.931 1.8713 -0.3323 -0.2279 19649TIP3 H215522 4.022 3.766 3.800 0.3844 -1.0012 -0.4554 19650TIP3 OH215523 10.916 9.904 9.552 0.7903 0.3096 0.2735 19650TIP3 H115524 10.851 9.906 9.481 -0.3710 -1.0405 1.2412 19650TIP3 H215525 10.873 9.854 9.622 2.6369 -0.0613 1.1912 19651TIP3 OH215526 8.868 10.436 10.665 -0.5376 0.1234 -0.3023 19651TIP3 H115527 8.936 10.368 10.674 0.3475 0.7467 -1.9163 19651TIP3 H215528 8.786 10.390 10.685 0.3336 -0.5580 2.0895 19652TIP3 OH215529 3.602 11.035 12.901 -0.6933 0.3770 -0.2344 19652TIP3 H115530 3.564 11.112 12.860 -1.2978 -0.5432 -1.4564 19652TIP3 H215531 3.544 10.963 12.877 0.0941 -0.5465 0.5110 19653TIP3 OH215532 8.248 8.012 0.547 0.1998 -0.0323 -0.1249 19653TIP3 H115533 8.280 8.041 0.632 1.9843 0.0419 -0.7902 19653TIP3 H215534 8.155 7.995 0.561 0.2067 1.1019 1.5368 19654TIP3 OH215535 3.161 7.937 10.386 -0.1502 0.4935 0.6813 19654TIP3 H115536 3.073 7.952 10.421 0.5902 -0.8754 3.4716 19654TIP3 H215537 3.212 8.010 10.421 0.2417 0.0771 0.9920 19655TIP3 OH215538 8.238 5.211 13.031 0.0178 0.1104 -0.5897 19655TIP3 H115539 8.143 5.221 13.022 0.0401 -0.3384 -1.4335 19655TIP3 H215540 8.266 5.175 12.947 0.6673 -1.6680 0.3436 19656TIP3 OH215541 3.099 3.859 12.269 -0.3760 -0.0353 -0.2282 19656TIP3 H115542 3.110 3.789 12.333 0.7572 2.4148 2.4670 19656TIP3 H215543 3.005 3.861 12.251 -0.4553 -2.0466 -0.2179 19657TIP3 OH215544 4.391 6.463 0.999 -0.2110 0.7289 0.1084 19657TIP3 H115545 4.484 6.480 0.988 -0.4657 0.2023 -4.4390 19657TIP3 H215546 4.384 6.367 1.001 -0.6920 0.7663 0.5056 19658TIP3 OH215547 0.665 9.057 13.511 -0.8995 0.0428 -0.3133 19658TIP3 H115548 0.746 9.100 13.484 -0.5607 -0.0248 0.5426 19658TIP3 H215549 0.666 8.973 13.467 -0.2877 -0.1296 0.0119 19659TIP3 OH215550 9.946 9.934 10.971 -0.0021 -0.6952 -0.2909 19659TIP3 H115551 9.923 9.996 11.041 1.2941 -0.5822 0.0580 19659TIP3 H215552 9.881 9.950 10.903 0.2065 0.9792 -0.1480 19660TIP3 OH215553 4.299 0.509 2.938 -0.2606 -0.0687 0.0853 19660TIP3 H115554 4.272 0.452 3.011 -0.0814 0.7450 0.7926 19660TIP3 H215555 4.394 0.519 2.949 -0.0446 -0.8581 -0.9274 19661TIP3 OH215556 1.628 11.012 10.591 -0.2421 0.6722 0.0320 19661TIP3 H115557 1.573 10.970 10.525 -0.4292 1.4861 -0.3462 19661TIP3 H215558 1.630 11.104 10.565 -1.1131 1.2013 1.6908 19662TIP3 OH215559 6.918 0.660 4.883 -0.5863 0.0363 0.2295 19662TIP3 H115560 6.979 0.733 4.872 -1.2070 0.4112 -1.0298 19662TIP3 H215561 6.840 0.700 4.921 -0.4049 -0.2498 0.9041 19663TIP3 OH215562 5.833 4.680 1.215 0.4875 0.1859 0.0698 19663TIP3 H115563 5.760 4.711 1.162 -0.1509 -0.6393 0.4557 19663TIP3 H215564 5.891 4.756 1.222 -0.3740 0.8799 -0.1436 19664TIP3 OH215565 5.595 4.847 11.935 -0.0407 -0.4117 -0.2590 19664TIP3 H115566 5.676 4.802 11.958 -0.5665 -1.2015 0.0940 19664TIP3 H215567 5.617 4.940 11.942 1.0059 -0.5970 -0.8015 19665TIP3 OH215568 8.715 2.119 4.200 0.2341 -0.5542 0.5427 19665TIP3 H115569 8.657 2.050 4.169 -0.5158 0.2162 0.2129 19665TIP3 H215570 8.661 2.172 4.259 0.9860 -0.6208 1.3169 19666TIP3 OH215571 1.191 5.410 3.143 -0.1464 0.6720 0.2435 19666TIP3 H115572 1.281 5.437 3.122 -0.6640 1.4423 -1.1242 19666TIP3 H215573 1.143 5.493 3.154 -0.5912 0.2690 1.4867 19667TIP3 OH215574 6.879 5.509 1.328 -0.4889 0.3866 -0.3273 19667TIP3 H115575 6.801 5.531 1.277 0.1916 1.5039 -0.9190 19667TIP3 H215576 6.907 5.592 1.367 0.8222 0.1507 -0.7083 19668TIP3 OH215577 11.137 5.694 2.079 -0.2961 -0.2375 -0.0572 19668TIP3 H115578 11.117 5.601 2.074 1.1450 -0.6249 0.8308 19668TIP3 H215579 11.229 5.701 2.051 0.8408 0.3710 3.3890 19669TIP3 OH215580 2.528 10.760 12.661 0.0870 -0.2528 0.3850 19669TIP3 H115581 2.480 10.748 12.743 -0.3435 1.3323 0.4107 19669TIP3 H215582 2.465 10.802 12.602 -0.1633 -2.9091 -1.3881 19670TIP3 OH215583 5.643 8.639 11.379 0.5135 -0.0075 -0.3292 19670TIP3 H115584 5.731 8.642 11.416 0.7505 2.8439 -0.8734 19670TIP3 H215585 5.637 8.555 11.335 1.4125 -2.1360 3.2073 19671TIP3 OH215586 2.174 4.632 8.273 -0.2421 -0.2684 -0.1709 19671TIP3 H115587 2.245 4.648 8.335 0.4876 -0.3075 -0.9758 19671TIP3 H215588 2.117 4.570 8.318 0.3226 -0.3671 0.4341 19672TIP3 OH215589 9.305 2.990 10.037 -1.0415 -0.5204 -0.0707 19672TIP3 H115590 9.326 2.983 9.944 0.8701 0.8264 0.1953 19672TIP3 H215591 9.371 3.049 10.072 -1.5513 -1.1963 2.2147 19673TIP3 OH215592 6.814 8.487 12.075 0.4130 0.5336 0.5166 19673TIP3 H115593 6.736 8.441 12.044 -0.8201 1.8384 1.5280 19673TIP3 H215594 6.886 8.450 12.024 -0.7861 -1.0700 -0.0948 19674TIP3 OH215595 10.265 8.577 9.280 -0.2388 -0.5271 0.1474 19674TIP3 H115596 10.221 8.662 9.284 1.2643 0.4001 -1.4965 19674TIP3 H215597 10.324 8.577 9.355 0.0878 0.0965 -0.1029 19675TIP3 OH215598 6.355 2.567 10.824 0.1891 0.4563 -0.0071 19675TIP3 H115599 6.285 2.503 10.812 -1.1643 1.8756 0.0250 19675TIP3 H215600 6.310 2.649 10.846 1.9147 1.1648 1.1119 19676TIP3 OH215601 5.448 1.669 1.931 -0.2664 -0.2203 -0.3282 19676TIP3 H115602 5.395 1.647 2.008 -1.8484 1.7176 -0.7809 19676TIP3 H215603 5.529 1.705 1.968 -0.6723 -0.0520 0.4335 19677TIP3 OH215604 7.979 5.041 11.747 0.8110 -0.2729 -0.6545 19677TIP3 H115605 8.063 5.004 11.719 -0.2399 -2.6521 -0.8926 19677TIP3 H215606 7.921 4.966 11.754 0.1753 0.2690 5.3280 19678TIP3 OH215607 4.975 2.559 10.384 0.3874 0.2925 -0.0670 19678TIP3 H115608 5.029 2.523 10.314 0.4776 -1.2141 0.7307 19678TIP3 H215609 4.975 2.491 10.452 0.8435 1.9554 1.6951 19679TIP3 OH215610 0.932 4.225 10.828 -0.0246 -0.0844 -0.8927 19679TIP3 H115611 0.989 4.149 10.817 0.2437 0.0203 -0.2731 19679TIP3 H215612 0.843 4.188 10.830 0.1824 -0.5506 0.8395 19680TIP3 OH215613 9.207 0.791 0.788 0.1237 0.2858 -0.3857 19680TIP3 H115614 9.182 0.871 0.836 1.3590 0.5281 -0.1179 19680TIP3 H215615 9.176 0.806 0.699 1.0873 1.4415 -0.5418 19681TIP3 OH215616 9.261 5.937 8.926 0.4848 0.3840 0.9371 19681TIP3 H115617 9.295 5.858 8.969 0.5538 1.6141 3.3060 19681TIP3 H215618 9.167 5.920 8.916 1.1050 -2.1028 -3.5891 19682TIP3 OH215619 10.152 1.745 10.858 0.3382 -0.0732 0.1564 19682TIP3 H115620 10.077 1.730 10.800 -0.9177 -0.8179 1.8826 19682TIP3 H215621 10.118 1.728 10.945 2.8065 -1.5064 0.9268 19683TIP3 OH215622 5.944 6.999 2.871 -0.2466 0.2979 0.1938 19683TIP3 H115623 5.987 6.925 2.912 -4.1365 -1.8318 0.8699 19683TIP3 H215624 5.882 7.031 2.937 -1.7902 1.2288 -1.5966 19684TIP3 OH215625 6.469 7.658 13.263 -0.1362 -0.4649 -0.2197 19684TIP3 H115626 6.461 7.754 13.264 -0.0281 -0.4570 0.2959 19684TIP3 H215627 6.502 7.638 13.175 0.2495 0.0099 -0.1886 19685TIP3 OH215628 0.689 10.416 11.594 -0.5836 0.5874 -0.1569 19685TIP3 H115629 0.650 10.419 11.682 -0.1874 0.6943 0.0185 19685TIP3 H215630 0.620 10.451 11.537 -1.2320 -0.4655 -0.0426 19686TIP3 OH215631 7.222 0.767 2.801 -0.0643 0.3431 0.5917 19686TIP3 H115632 7.287 0.724 2.746 -1.2090 0.1315 -0.6604 19686TIP3 H215633 7.239 0.861 2.789 -0.9410 0.3308 -0.9928 19687TIP3 OH215634 8.153 10.655 1.310 -0.1914 0.1105 0.6034 19687TIP3 H115635 8.160 10.650 1.215 -1.0599 -0.1775 0.5434 19687TIP3 H215636 8.243 10.645 1.341 0.0506 -0.2213 -0.1680 19688TIP3 OH215637 5.656 2.562 11.965 0.1566 -0.3877 -0.4282 19688TIP3 H115638 5.654 2.658 11.962 1.4533 -0.2581 1.0814 19688TIP3 H215639 5.697 2.542 12.050 -0.5595 -2.2893 -0.4879 19689TIP3 OH215640 9.942 0.102 2.476 -0.2826 0.8494 -0.3909 19689TIP3 H115641 9.910 0.049 2.403 0.3911 0.9044 -0.7364 19689TIP3 H215642 9.895 0.185 2.468 -1.3595 0.3106 0.1662 19690TIP3 OH215643 7.175 7.998 2.013 -0.6365 -0.4525 -0.2102 19690TIP3 H115644 7.174 7.904 2.031 1.1086 -0.1647 1.7443 19690TIP3 H215645 7.083 8.020 1.995 -1.4725 -2.1316 1.6285 19691TIP3 OH215646 4.727 11.618 10.460 -0.6065 -0.3682 0.1535 19691TIP3 H115647 4.780 11.538 10.455 1.0505 0.6563 0.5098 19691TIP3 H215648 4.700 11.635 10.370 -1.4418 -1.5993 0.1450 19692TIP3 OH215649 7.263 7.402 13.180 0.1910 0.3690 -0.4041 19692TIP3 H115650 7.212 7.440 13.109 1.0409 -2.1332 -2.5244 19692TIP3 H215651 7.354 7.425 13.160 0.2708 1.9652 1.4861 19693TIP3 OH215652 1.105 4.380 1.813 -0.1433 -0.0971 -0.7734 19693TIP3 H115653 1.099 4.462 1.765 1.7764 -0.6766 -2.1398 19693TIP3 H215654 1.178 4.393 1.874 -1.5654 0.0909 0.9946 19694TIP3 OH215655 1.144 3.410 9.667 -0.6630 -0.1812 0.3977 19694TIP3 H115656 1.168 3.478 9.730 0.7433 -1.5421 1.3881 19694TIP3 H215657 1.053 3.388 9.689 -1.5945 2.1473 -0.7263 19695TIP3 OH215658 10.494 10.824 13.049 0.9643 0.3030 -0.0775 19695TIP3 H115659 10.503 10.910 13.009 -0.8368 1.1689 1.2349 19695TIP3 H215660 10.466 10.842 13.139 -1.1336 -1.6335 -0.2456 19696TIP3 OH215661 6.727 0.233 10.168 0.1597 0.1079 0.9747 19696TIP3 H115662 6.785 0.295 10.125 -1.0745 0.4882 -0.2190 19696TIP3 H215663 6.756 0.147 10.138 -0.9061 0.3778 -1.0200 19697TIP3 OH215664 3.537 9.814 4.358 0.2353 -0.3909 0.4150 19697TIP3 H115665 3.622 9.784 4.390 -0.0198 0.1767 1.6698 19697TIP3 H215666 3.509 9.880 4.422 -1.9863 -1.8654 1.0510 19698TIP3 OH215667 0.708 7.146 12.642 -0.1010 0.7044 0.1754 19698TIP3 H115668 0.789 7.194 12.623 -0.1584 1.0293 0.7485 19698TIP3 H215669 0.735 7.055 12.646 -0.3448 0.3497 -3.1758 19699TIP3 OH215670 10.841 4.769 1.082 -0.3587 0.4094 -0.0584 19699TIP3 H115671 10.904 4.712 1.037 -0.1958 1.3884 -1.1145 19699TIP3 H215672 10.861 4.857 1.050 0.2669 1.2904 2.5383 19700TIP3 OH215673 1.756 3.211 10.339 -0.5498 -0.1527 -0.2351 19700TIP3 H115674 1.673 3.259 10.343 -0.8412 -0.6037 -0.8969 19700TIP3 H215675 1.790 3.216 10.428 -0.7054 1.0616 -0.2261 19701TIP3 OH215676 7.802 3.007 0.255 0.3339 -0.3282 -0.2240 19701TIP3 H115677 7.828 3.070 0.189 2.5197 0.2225 1.0505 19701TIP3 H215678 7.822 2.922 0.216 -0.7014 -0.1614 -1.1632 19702TIP3 OH215679 6.745 8.343 10.154 -0.0025 0.8669 0.0953 19702TIP3 H115680 6.760 8.435 10.176 1.7637 0.5416 0.4336 19702TIP3 H215681 6.783 8.333 10.066 1.1372 0.1708 0.6402 19703TIP3 OH215682 11.400 6.872 0.150 0.3558 -1.2477 0.3304 19703TIP3 H115683 11.371 6.810 0.084 0.3275 -0.7934 -0.0935 19703TIP3 H215684 11.355 6.846 0.230 0.5889 -1.9596 0.2329 19704TIP3 OH215685 7.051 5.317 1.280 -0.4209 -0.0928 -0.1709 19704TIP3 H115686 7.008 5.244 1.235 -0.0196 -1.8694 2.1373 19704TIP3 H215687 6.984 5.385 1.286 -1.6438 -1.2699 -0.1442 19705TIP3 OH215688 10.348 2.414 0.563 0.1237 0.2952 -0.3748 19705TIP3 H115689 10.399 2.480 0.515 1.4883 -0.5880 -0.1959 19705TIP3 H215690 10.353 2.335 0.509 1.9424 -0.8093 1.2704 19706TIP3 OH215691 5.117 4.122 10.446 -0.2624 0.3750 -0.3145 19706TIP3 H115692 5.032 4.162 10.461 0.4365 0.9481 2.7908 19706TIP3 H215693 5.097 4.038 10.405 -2.2138 0.9265 -0.6063 19707TIP3 OH215694 0.363 4.251 12.037 0.4126 -0.0461 0.4462 19707TIP3 H115695 0.270 4.231 12.026 0.8097 -1.4276 -0.7764 19707TIP3 H215696 0.387 4.299 11.958 0.6779 0.5729 0.8966 19708TIP3 OH215697 5.273 4.277 12.764 0.1632 -0.1131 -0.3540 19708TIP3 H115698 5.183 4.271 12.730 0.2269 -1.9262 -0.3203 19708TIP3 H215699 5.319 4.330 12.700 -1.0877 1.5618 0.0451 19709TIP3 OH215700 11.448 9.016 4.467 0.0760 0.1506 0.0725 19709TIP3 H115701 11.429 8.994 4.558 1.1534 1.4336 0.6398 19709TIP3 H215702 11.537 8.982 4.452 -0.4967 -1.0364 -0.8799 19710TIP3 OH215703 1.066 6.664 9.123 0.9322 -0.1497 -0.1653 19710TIP3 H115704 1.094 6.611 9.197 -2.4787 2.1314 3.1352 19710TIP3 H215705 1.140 6.722 9.105 1.3361 0.3433 2.6625 19711TIP3 OH215706 2.248 0.466 9.393 0.1278 0.2167 0.2770 19711TIP3 H115707 2.259 0.424 9.308 0.8450 0.7074 0.1139 19711TIP3 H215708 2.280 0.556 9.380 -1.9697 1.0594 0.4264 19712TIP3 OH215709 1.955 4.467 1.664 -0.2068 -0.4276 0.5343 19712TIP3 H115710 1.998 4.542 1.703 -0.4953 0.0187 0.0119 19712TIP3 H215711 1.863 4.494 1.656 -0.0640 -0.3026 -0.9074 19713TIP3 OH215712 2.272 4.632 2.829 0.0719 -0.7034 -0.2695 19713TIP3 H115713 2.334 4.562 2.847 -0.5314 -0.9328 1.0073 19713TIP3 H215714 2.272 4.639 2.733 2.6053 -0.1511 -0.2896 19714TIP3 OH215715 0.807 2.160 0.683 0.1543 -0.2645 -0.4219 19714TIP3 H115716 0.718 2.191 0.668 -0.0358 0.3499 1.5947 19714TIP3 H215717 0.832 2.115 0.602 -2.1870 -0.9342 -0.8345 19715TIP3 OH215718 9.686 0.224 1.598 0.2434 -0.3136 0.7749 19715TIP3 H115719 9.757 0.206 1.538 0.6825 -0.8245 1.4418 19715TIP3 H215720 9.617 0.162 1.573 1.4677 -2.5318 2.5821 19716TIP3 OH215721 10.842 6.943 10.514 0.2664 0.5060 -0.1207 19716TIP3 H115722 10.758 6.906 10.542 1.4977 -1.4015 1.2551 19716TIP3 H215723 10.899 6.935 10.590 1.3779 3.0483 -0.5666 19717TIP3 OH215724 3.754 8.129 1.173 -0.2258 0.1841 -0.2489 19717TIP3 H115725 3.788 8.216 1.153 -1.2404 0.6092 -0.2078 19717TIP3 H215726 3.700 8.142 1.251 2.2259 -1.1077 1.8225 19718TIP3 OH215727 4.427 3.150 13.557 0.2031 0.4887 -0.2342 19718TIP3 H115728 4.375 3.078 13.593 2.4959 -0.6776 0.9768 19718TIP3 H215729 4.479 3.110 13.488 0.3941 1.3429 -0.5985 19719TIP3 OH215730 10.186 7.488 9.570 0.0351 -0.4419 -0.0832 19719TIP3 H115731 10.186 7.584 9.575 -3.1315 -0.1765 -2.0798 19719TIP3 H215732 10.208 7.459 9.658 -0.2055 2.1296 0.9155 19720TIP3 OH215733 8.973 7.056 9.527 -0.2963 -0.3907 -0.1957 19720TIP3 H115734 9.050 7.040 9.472 -0.9674 0.4272 -1.4057 19720TIP3 H215735 8.980 6.990 9.596 1.6775 -0.1102 -0.0561 19721TIP3 OH215736 6.425 1.985 13.358 0.4191 -0.2024 -0.4719 19721TIP3 H115737 6.340 1.986 13.314 1.1941 0.2701 -2.0315 19721TIP3 H215738 6.408 2.025 13.443 -0.6529 1.1715 -1.2816 19722TIP3 OH215739 2.176 6.287 8.162 0.1542 0.3380 -0.5735 19722TIP3 H115740 2.174 6.312 8.070 -1.2443 3.3302 0.1601 19722TIP3 H215741 2.087 6.259 8.182 0.9905 -2.8296 -0.6027 19723TIP3 OH215742 3.633 10.135 0.497 -0.3041 -0.5947 -0.4819 19723TIP3 H115743 3.713 10.186 0.482 -0.6942 0.2473 0.1869 19723TIP3 H215744 3.652 10.085 0.577 -0.2882 -0.7261 -0.5680 19724TIP3 OH215745 1.424 1.160 1.431 0.1856 -0.0285 -0.1219 19724TIP3 H115746 1.357 1.093 1.443 0.1416 -0.0526 -0.5075 19724TIP3 H215747 1.375 1.241 1.422 0.1966 -0.0934 -0.7477 19725TIP3 OH215748 6.885 9.036 9.386 0.3634 0.2658 -0.0485 19725TIP3 H115749 6.854 9.074 9.468 1.6566 0.5226 0.3348 19725TIP3 H215750 6.887 9.110 9.325 -0.2748 0.1399 -0.2312 19726TIP3 OH215751 3.231 11.630 12.510 -0.3958 -0.0746 -0.7136 19726TIP3 H115752 3.148 11.623 12.463 -0.4677 -0.1856 -0.5691 19726TIP3 H215753 3.230 11.557 12.572 -0.1902 -0.0770 -0.7136 19727TIP3 OH215754 9.930 8.380 9.729 0.0238 0.6645 0.8185 19727TIP3 H115755 9.991 8.398 9.657 0.2776 -0.3546 0.7642 19727TIP3 H215756 9.971 8.418 9.806 -0.4153 2.0827 0.3812 19728TIP3 OH215757 7.182 4.651 11.836 -0.5363 0.3948 0.7018 19728TIP3 H115758 7.243 4.646 11.762 -0.0172 0.3148 1.1335 19728TIP3 H215759 7.167 4.745 11.848 0.5509 0.4861 1.4450 19729TIP3 OH215760 1.622 10.798 12.098 0.5154 -0.2650 0.2801 19729TIP3 H115761 1.553 10.826 12.037 1.2707 -1.0686 -0.9687 19729TIP3 H215762 1.703 10.834 12.062 1.1812 -1.9764 -0.0477 19730TIP3 OH215763 3.547 10.634 3.089 0.3919 0.4464 0.0148 19730TIP3 H115764 3.638 10.624 3.061 0.3528 -0.8735 0.2890 19730TIP3 H215765 3.553 10.671 3.177 0.5777 2.3957 -0.7808 19731TIP3 OH215766 5.137 8.496 1.529 0.1936 0.0851 0.4853 19731TIP3 H115767 5.193 8.426 1.563 1.0711 0.1122 -0.8009 19731TIP3 H215768 5.048 8.467 1.547 0.5165 -1.6313 -0.4632 19732TIP3 OH215769 10.183 2.920 2.185 -0.1917 -0.3093 -0.0202 19732TIP3 H115770 10.213 2.900 2.096 -0.2009 -1.5237 0.2349 19732TIP3 H215771 10.121 2.850 2.206 0.1870 -0.3232 1.1314 19733TIP3 OH215772 3.089 5.637 11.114 0.1331 0.1792 0.3101 19733TIP3 H115773 3.175 5.603 11.089 -0.5368 -2.0845 0.8813 19733TIP3 H215774 3.039 5.639 11.032 0.0631 -0.5951 0.3322 19734TIP3 OH215775 7.516 1.040 1.077 -0.2755 0.4288 -0.2139 19734TIP3 H115776 7.472 1.117 1.114 -1.3600 0.1014 -0.7818 19734TIP3 H215777 7.580 1.076 1.016 -0.0617 0.9034 0.2808 19735TIP3 OH215778 3.062 3.066 3.439 -0.4242 -0.9338 -0.0948 19735TIP3 H115779 2.992 3.046 3.501 -0.5539 -1.7139 -0.4730 19735TIP3 H215780 3.038 3.151 3.402 0.6062 0.4528 2.2267 19736TIP3 OH215781 11.467 4.078 9.382 0.4172 0.0114 -0.1059 19736TIP3 H115782 11.394 4.101 9.325 -1.5444 -0.7825 1.9089 19736TIP3 H215783 11.490 3.989 9.357 0.2998 0.0599 -0.3895 19737TIP3 OH215784 2.635 9.521 10.945 0.6844 0.0963 0.7616 19737TIP3 H115785 2.577 9.550 10.875 1.9195 -0.7791 -0.6968 19737TIP3 H215786 2.578 9.475 11.006 -0.1798 -0.8772 -0.7011 19738TIP3 OH215787 2.001 6.576 0.125 0.1066 0.1489 0.4025 19738TIP3 H115788 2.030 6.665 0.144 0.7017 -0.1174 0.7734 19738TIP3 H215789 1.994 6.534 0.211 -0.0844 -0.1920 0.2249 19739TIP3 OH215790 9.867 0.953 13.146 -0.6712 0.1658 0.2543 19739TIP3 H115791 9.870 0.931 13.239 0.2231 -0.3866 0.1033 19739TIP3 H215792 9.776 0.978 13.130 -0.9054 -0.0508 1.2019 19740TIP3 OH215793 9.062 7.699 12.592 -0.1951 0.7578 -0.1900 19740TIP3 H115794 9.080 7.660 12.506 1.6541 0.4627 0.2811 19740TIP3 H215795 8.980 7.659 12.620 0.5792 -1.2906 -0.6394 19741TIP3 OH215796 5.931 1.647 11.950 -0.3145 0.1403 -0.3520 19741TIP3 H115797 5.887 1.711 11.895 -0.7087 -1.1385 -1.5663 19741TIP3 H215798 5.865 1.620 12.014 -1.1321 -1.2524 -1.7292 19742TIP3 OH215799 1.004 2.019 12.285 -0.1374 0.1476 -0.2440 19742TIP3 H115800 1.036 2.108 12.290 1.2137 -0.2844 -0.8901 19742TIP3 H215801 1.077 1.968 12.250 -0.4069 -1.4563 1.3500 19743TIP3 OH215802 3.861 0.258 2.349 0.2064 0.0140 0.4474 19743TIP3 H115803 3.835 0.265 2.441 0.1592 0.3346 0.4124 19743TIP3 H215804 3.780 0.275 2.301 -0.6415 -3.5970 0.3251 19744TIP3 OH215805 10.154 1.873 0.493 -0.5270 -0.1533 -0.2355 19744TIP3 H115806 10.069 1.916 0.485 0.3905 1.6536 -0.6500 19744TIP3 H215807 10.201 1.897 0.413 -0.1878 -2.5530 -0.8630 19745TIP3 OH215808 10.996 1.869 1.428 -0.2349 0.3796 -0.0555 19745TIP3 H115809 11.063 1.936 1.439 0.5892 -0.3628 -0.5088 19745TIP3 H215810 10.972 1.845 1.518 -0.6063 1.3226 0.1155 19746TIP3 OH215811 11.048 5.381 0.141 -0.0494 0.3770 0.2454 19746TIP3 H115812 10.963 5.411 0.175 -0.2843 -0.8814 0.8151 19746TIP3 H215813 11.026 5.337 0.059 0.2456 1.3096 -0.3578 19747TIP3 OH215814 9.966 6.601 0.935 0.3226 0.0714 0.4193 19747TIP3 H115815 9.960 6.656 0.856 -2.2477 -1.4703 -0.5945 19747TIP3 H215816 9.998 6.517 0.903 -0.7120 -0.5561 0.9814 19748TIP3 OH215817 6.323 0.192 1.008 -0.1996 0.7264 0.1022 19748TIP3 H115818 6.352 0.229 1.091 -0.9702 0.6174 0.4347 19748TIP3 H215819 6.325 0.097 1.022 3.1167 0.4929 -1.2034 19749TIP3 OH215820 8.812 0.966 13.235 0.5017 -0.2266 -0.2993 19749TIP3 H115821 8.770 1.003 13.157 0.1050 -2.3707 -1.1743 19749TIP3 H215822 8.770 1.010 13.309 0.2938 1.2400 -1.2514 19750TIP3 OH215823 0.715 4.132 9.910 0.5683 -0.2982 -0.1389 19750TIP3 H115824 0.632 4.119 9.957 0.7922 0.7486 0.5859 19750TIP3 H215825 0.764 4.051 9.925 0.1262 -0.4755 0.3733 19751TIP3 OH215826 8.671 3.735 8.979 -0.0461 0.3331 -0.4136 19751TIP3 H115827 8.719 3.654 8.965 0.1578 0.2255 0.7921 19751TIP3 H215828 8.638 3.728 9.069 -2.0428 0.5436 -1.0880 19752TIP3 OH215829 10.377 3.500 10.935 0.0363 -0.5888 -0.2545 19752TIP3 H115830 10.376 3.545 10.850 -1.1648 0.6825 0.3889 19752TIP3 H215831 10.289 3.464 10.944 0.3106 -1.1426 0.2438 19753TIP3 OH215832 9.553 4.419 12.541 -0.1180 -0.4222 -0.0481 19753TIP3 H115833 9.519 4.507 12.524 1.0196 0.1073 0.2893 19753TIP3 H215834 9.479 4.360 12.524 -1.6458 0.7597 2.0720 19754TIP3 OH215835 0.667 3.816 8.934 0.1799 -0.6148 -0.6841 19754TIP3 H115836 0.685 3.766 8.855 0.7299 0.3561 -1.1923 19754TIP3 H215837 0.728 3.890 8.930 -0.1470 -0.2656 0.3792 19755TIP3 OH215838 8.814 8.820 10.379 0.4195 0.3980 0.1404 19755TIP3 H115839 8.792 8.728 10.388 0.4128 0.4909 1.2181 19755TIP3 H215840 8.872 8.824 10.303 -2.6346 0.0703 -2.3894 19756TIP3 OH215841 0.396 9.814 11.265 -0.3200 0.5733 0.0434 19756TIP3 H115842 0.412 9.881 11.198 -0.0625 0.2064 -0.2633 19756TIP3 H215843 0.388 9.733 11.216 2.7626 -0.2066 0.6493 19757TIP3 OH215844 6.161 10.111 10.635 -0.0092 -0.3186 0.0906 19757TIP3 H115845 6.194 10.145 10.552 0.9393 -0.4745 0.3820 19757TIP3 H215846 6.093 10.049 10.610 -0.4946 0.4502 -0.5164 19758TIP3 OH215847 8.284 4.054 9.642 -0.1400 0.5403 -0.4211 19758TIP3 H115848 8.291 4.056 9.546 -1.0016 -2.0719 -0.6370 19758TIP3 H215849 8.369 4.085 9.673 -0.1882 2.3976 -1.9693 19759TIP3 OH215850 2.262 1.293 3.334 -0.4682 -0.3004 -0.1790 19759TIP3 H115851 2.168 1.279 3.351 -0.9212 1.8806 -0.5501 19759TIP3 H215852 2.289 1.355 3.400 0.1360 0.8222 -1.4319 19760TIP3 OH215853 8.244 5.607 1.848 -0.6695 0.0743 0.1615 19760TIP3 H115854 8.149 5.591 1.853 -0.2574 -2.3900 0.9915 19760TIP3 H215855 8.281 5.556 1.919 1.5854 -1.9113 -2.2495 19761TIP3 OH215856 0.877 9.445 12.417 0.2365 -0.0320 0.6955 19761TIP3 H115857 0.812 9.405 12.474 -2.5440 2.2497 -0.6434 19761TIP3 H215858 0.858 9.410 12.330 1.6887 -0.3254 0.4740 19762TIP3 OH215859 7.789 5.608 9.270 -0.1028 0.5447 0.1430 19762TIP3 H115860 7.702 5.646 9.283 0.3594 2.0541 -0.9270 19762TIP3 H215861 7.791 5.584 9.178 0.2408 -0.5027 0.4139 19763TIP3 OH215862 4.111 5.885 0.580 0.3021 0.0376 -0.2489 19763TIP3 H115863 4.137 5.832 0.504 0.0310 0.7243 -0.8373 19763TIP3 H215864 4.188 5.939 0.599 -0.0757 0.8603 -0.9317 19764TIP3 OH215865 9.173 9.400 10.770 0.4855 0.0446 -0.4197 19764TIP3 H115866 9.261 9.432 10.753 1.1328 -0.7245 1.2308 19764TIP3 H215867 9.154 9.343 10.695 1.4570 0.0783 -0.7104 19765TIP3 OH215868 4.638 5.919 2.966 -0.2774 0.1239 -0.9307 19765TIP3 H115869 4.708 5.879 2.915 0.9392 -0.7150 1.2775 19765TIP3 H215870 4.558 5.896 2.918 0.7608 -0.7906 -2.3071 19766TIP3 OH215871 9.719 9.669 3.803 0.0717 0.6292 0.3331 19766TIP3 H115872 9.690 9.740 3.746 -0.1139 -0.1246 -0.5163 19766TIP3 H215873 9.814 9.670 3.796 0.0027 -1.0883 -2.0583 19767TIP3 OH215874 7.294 11.105 10.883 0.8349 -0.0223 0.2018 19767TIP3 H115875 7.211 11.112 10.836 -1.3696 -1.4007 3.4991 19767TIP3 H215876 7.319 11.013 10.874 -0.1226 -0.5459 2.2949 19768TIP3 OH215877 3.449 0.912 2.621 0.3195 -0.6339 -0.0105 19768TIP3 H115878 3.506 0.955 2.685 1.8279 -1.1389 -0.9734 19768TIP3 H215879 3.361 0.923 2.657 0.8840 1.1729 0.9473 19769TIP3 OH215880 6.722 10.105 1.730 0.3660 -1.0262 0.2625 19769TIP3 H115881 6.667 10.075 1.658 0.2611 -0.0073 -0.0909 19769TIP3 H215882 6.740 10.197 1.711 0.0993 -0.6452 1.6811 19770TIP3 OH215883 0.365 3.052 0.344 0.0830 -0.0684 -0.0596 19770TIP3 H115884 0.352 2.989 0.273 0.4340 -2.2426 1.6856 19770TIP3 H215885 0.460 3.056 0.355 0.0387 0.3878 0.1469 19771TIP3 OH215886 9.354 10.091 12.541 -0.2973 0.1718 0.2127 19771TIP3 H115887 9.262 10.111 12.560 -1.5340 -3.0571 -1.5373 19771TIP3 H215888 9.350 10.033 12.465 3.2143 -0.2907 0.2358 19772TIP3 OH215889 6.965 5.441 13.475 0.1466 -0.3472 0.2517 19772TIP3 H115890 6.962 5.467 13.567 -0.4399 -0.3917 0.2446 19772TIP3 H215891 6.891 5.486 13.435 0.1257 -0.6983 -0.1075 19773TIP3 OH215892 5.975 10.445 1.030 0.2200 0.4034 -0.4718 19773TIP3 H115893 6.043 10.447 1.097 2.7099 0.0130 -2.8082 19773TIP3 H215894 5.960 10.537 1.009 -1.5523 0.6177 1.4108 19774TIP3 OH215895 10.580 1.656 9.703 -0.0267 -0.3170 -0.2348 19774TIP3 H115896 10.640 1.617 9.639 -0.6801 -1.8004 0.0126 19774TIP3 H215897 10.616 1.630 9.788 -1.1870 -1.5236 -0.0927 19775TIP3 OH215898 2.970 8.093 9.632 -0.2407 0.0165 -0.0318 19775TIP3 H115899 2.885 8.050 9.637 -0.0642 -0.1652 2.4123 19775TIP3 H215900 2.961 8.155 9.559 -2.2443 -0.4241 -0.2203 19776TIP3 OH215901 2.605 8.023 2.688 -0.9299 -0.3526 -0.4403 19776TIP3 H115902 2.538 8.077 2.645 0.6791 0.9110 -1.4622 19776TIP3 H215903 2.658 7.988 2.616 0.4237 -0.0966 0.4027 19777TIP3 OH215904 3.915 6.957 11.092 -0.0428 -0.2751 -0.0609 19777TIP3 H115905 3.996 6.928 11.050 0.3689 0.3618 0.2799 19777TIP3 H215906 3.898 7.043 11.056 -0.2748 -0.1817 0.2650 19778TIP3 OH215907 6.776 8.436 12.491 -0.0118 -0.1433 -0.4286 19778TIP3 H115908 6.738 8.491 12.560 0.0260 1.1830 -1.4228 19778TIP3 H215909 6.815 8.498 12.430 3.1679 -1.3914 0.1287 19779TIP3 OH215910 0.321 6.238 9.210 0.4492 -0.6813 0.4686 19779TIP3 H115911 0.399 6.185 9.197 0.0334 -1.4597 1.0599 19779TIP3 H215912 0.248 6.177 9.197 -0.0686 0.0056 0.0354 19780TIP3 OH215913 0.230 10.217 3.004 -0.1319 -0.0855 -0.1664 19780TIP3 H115914 0.198 10.273 3.075 -0.4719 0.7765 -0.9766 19780TIP3 H215915 0.245 10.132 3.046 -0.6841 0.2940 0.8568 19781TIP3 OH215916 10.434 0.689 1.627 -0.0411 0.2341 0.0813 19781TIP3 H115917 10.475 0.613 1.586 -0.8789 -1.2207 1.8354 19781TIP3 H215918 10.365 0.715 1.565 0.0427 -0.6332 -0.3909 19782TIP3 OH215919 1.899 8.935 8.599 0.2659 -0.8039 0.6544 19782TIP3 H115920 1.971 8.998 8.592 0.4610 -1.1254 -0.3519 19782TIP3 H215921 1.820 8.987 8.588 0.2779 -0.3561 2.3150 19783TIP3 OH215922 9.488 4.124 2.266 0.4162 0.6537 -0.1249 19783TIP3 H115923 9.496 4.030 2.280 1.2134 0.7775 0.3190 19783TIP3 H215924 9.518 4.138 2.176 0.3217 0.4897 -0.1813 19784TIP3 OH215925 11.479 6.557 10.294 0.6206 -0.1697 -0.3540 19784TIP3 H115926 11.481 6.566 10.389 -1.6021 -1.1467 -0.1535 19784TIP3 H215927 11.551 6.612 10.263 0.4817 1.3457 1.7937 19785TIP3 OH215928 4.227 11.589 1.639 0.0694 -0.4757 0.1738 19785TIP3 H115929 4.158 11.563 1.578 -1.0597 -0.4865 1.4206 19785TIP3 H215930 4.230 11.518 1.703 -0.2695 0.5455 1.3458 19786TIP3 OH215931 2.341 10.665 2.298 0.4284 -0.2353 0.5306 19786TIP3 H115932 2.433 10.688 2.314 0.7875 -1.2406 -0.0315 19786TIP3 H215933 2.329 10.680 2.204 -0.9147 3.0115 1.0905 19787TIP3 OH215934 7.049 10.001 11.382 0.4676 0.3201 -0.2218 19787TIP3 H115935 7.002 9.969 11.459 0.1835 1.1149 -0.0483 19787TIP3 H215936 6.989 9.987 11.309 0.5450 0.0010 -0.2227 19788TIP3 OH215937 0.971 10.146 2.917 -0.2573 -0.2850 -0.4572 19788TIP3 H115938 0.899 10.092 2.885 -0.4081 -1.1196 1.2131 19788TIP3 H215939 1.050 10.101 2.889 -0.3712 -0.0826 -1.1253 19789TIP3 OH215940 8.495 7.972 10.126 -0.1314 0.0261 -0.2751 19789TIP3 H115941 8.582 8.010 10.132 -0.6090 1.0181 0.8479 19789TIP3 H215942 8.505 7.882 10.157 0.3049 0.4829 0.9750 19790TIP3 OH215943 8.744 1.402 12.690 -0.1349 0.2346 0.1186 19790TIP3 H115944 8.681 1.454 12.642 -0.0544 0.5049 0.3043 19790TIP3 H215945 8.739 1.315 12.650 0.6541 0.7026 -1.0499 19791TIP3 OH215946 11.176 1.395 12.041 0.0336 0.0958 -0.4144 19791TIP3 H115947 11.233 1.396 11.964 -1.5294 -0.1917 -1.6312 19791TIP3 H215948 11.153 1.303 12.053 3.2945 -0.5209 2.8612 19792TIP3 OH215949 0.652 5.143 0.712 0.9446 -0.2166 -0.2939 19792TIP3 H115950 0.659 5.133 0.617 -0.8210 0.9545 -0.5753 19792TIP3 H215951 0.606 5.064 0.741 2.9859 -1.4222 -0.1346 19793TIP3 OH215952 7.234 2.736 10.682 0.2915 -0.0103 -0.5560 19793TIP3 H115953 7.144 2.757 10.658 0.1960 -1.5547 -1.6640 19793TIP3 H215954 7.226 2.695 10.768 -0.0495 0.0400 -0.5606 19794TIP3 OH215955 0.959 4.715 13.584 -0.4877 0.2016 0.6993 19794TIP3 H115956 1.036 4.702 13.640 -1.0849 -1.0312 1.2743 19794TIP3 H215957 0.968 4.648 13.516 -0.7442 0.4552 0.4157 19795TIP3 OH215958 3.521 0.177 8.589 -0.1283 0.3296 0.4875 19795TIP3 H115959 3.475 0.230 8.654 -0.6471 -1.4830 1.6851 19795TIP3 H215960 3.612 0.204 8.597 -0.4184 1.2732 0.8022 19796TIP3 OH215961 6.977 10.722 2.377 -0.0952 0.6229 0.4813 19796TIP3 H115962 6.972 10.807 2.421 2.0889 0.2691 1.5765 19796TIP3 H215963 7.068 10.717 2.347 -0.1990 -1.3099 0.4180 19797TIP3 OH215964 0.546 6.646 0.646 0.7430 0.0010 -0.1790 19797TIP3 H115965 0.452 6.633 0.660 0.6241 1.9780 1.4377 19797TIP3 H215966 0.554 6.671 0.554 -0.7107 2.3086 0.2438 19798TIP3 OH215967 10.678 2.843 4.368 -0.3852 -0.4010 0.0533 19798TIP3 H115968 10.676 2.910 4.437 -0.4394 -0.6869 0.3302 19798TIP3 H215969 10.755 2.866 4.316 -0.1326 -0.3945 0.4207 19799TIP3 OH215970 1.154 8.539 2.914 0.0694 -0.6366 -0.9035 19799TIP3 H115971 1.153 8.471 2.981 0.3160 -0.1986 -0.4460 19799TIP3 H215972 1.067 8.580 2.919 0.2857 -0.2240 -0.4487 19800TIP3 OH215973 10.386 1.994 9.347 -0.0078 0.2733 -0.2453 19800TIP3 H115974 10.387 1.922 9.411 0.3471 0.1855 -0.3481 19800TIP3 H215975 10.420 1.955 9.267 -0.6041 0.3464 -0.5312 19801TIP3 OH215976 2.976 4.070 2.354 0.8043 -1.0122 -0.1915 19801TIP3 H115977 2.916 4.033 2.418 -2.6204 1.8926 -1.4107 19801TIP3 H215978 3.025 4.137 2.402 1.3021 -1.6759 0.2454 19802TIP3 OH215979 9.276 10.576 2.378 0.0429 0.0128 -0.4532 19802TIP3 H115980 9.371 10.565 2.368 -0.0520 -0.7869 -0.5251 19802TIP3 H215981 9.264 10.670 2.391 1.1374 -0.1579 2.6114 19803TIP3 OH215982 5.104 1.275 1.534 -0.3704 -0.4390 -0.5253 19803TIP3 H115983 5.144 1.200 1.577 1.6704 0.3369 -0.9112 19803TIP3 H215984 5.107 1.253 1.441 -0.0240 -0.0332 -0.6176 19804TIP3 OH215985 8.331 9.948 0.648 -0.0594 -0.2849 -0.0121 19804TIP3 H115986 8.346 9.923 0.557 0.6355 -0.3576 0.1194 19804TIP3 H215987 8.409 9.996 0.673 -0.8298 0.9280 0.1345 19805TIP3 OH215988 5.747 8.015 12.842 -0.4728 0.0307 0.9547 19805TIP3 H115989 5.826 8.056 12.806 -1.0754 2.1371 1.8705 19805TIP3 H215990 5.681 8.084 12.839 -1.4394 -0.7326 2.9668 19806TIP3 OH215991 9.077 10.249 13.542 -0.1291 -0.2533 0.3347 19806TIP3 H115992 9.027 10.225 13.620 0.1114 0.4542 0.7118 19806TIP3 H215993 9.123 10.329 13.566 2.1296 -1.5017 0.3812 19807TIP3 OH215994 3.780 4.441 12.128 0.0918 -0.0790 0.1641 19807TIP3 H115995 3.843 4.458 12.198 -0.2318 -2.1046 1.0489 19807TIP3 H215996 3.830 4.450 12.047 1.3695 -0.9580 0.8217 19808TIP3 OH215997 1.267 1.970 4.181 0.3809 -0.1655 -0.4832 19808TIP3 H115998 1.314 1.917 4.116 1.0563 -0.3170 0.1149 19808TIP3 H215999 1.288 1.928 4.265 0.0906 0.4428 -0.1007 19809TIP3 OH216000 9.012 10.288 1.467 -0.1773 -0.1540 0.4376 19809TIP3 H116001 9.046 10.275 1.555 1.9024 0.7758 -0.1611 19809TIP3 H216002 8.966 10.372 1.471 0.8842 0.4397 0.3912 19810TIP3 OH216003 0.251 11.479 12.369 -0.2148 -0.1462 -0.5664 19810TIP3 H116004 0.222 11.567 12.343 1.6165 0.3204 -1.1678 19810TIP3 H216005 0.289 11.442 12.289 3.2197 0.3317 0.6639 19811TIP3 OH216006 11.533 6.633 13.580 0.2546 0.1454 0.5133 19811TIP3 H116007 11.461 6.697 13.578 -1.4704 -1.7047 -0.0507 19811TIP3 H216008 11.546 6.614 13.673 0.0138 0.5036 0.6217 19812TIP3 OH216009 5.443 11.446 12.065 0.3820 -0.2042 0.0897 19812TIP3 H116010 5.446 11.535 12.100 0.7205 -0.7575 1.5438 19812TIP3 H216011 5.415 11.456 11.974 -0.8402 1.2726 0.6023 19813TIP3 OH216012 4.959 9.958 9.452 -0.5080 0.5317 -0.0162 19813TIP3 H116013 5.054 9.943 9.449 -0.5092 0.6643 -1.1693 19813TIP3 H216014 4.921 9.878 9.415 -0.8165 0.8136 -0.3053 19814TIP3 OH216015 10.293 0.874 9.808 0.7768 -0.2437 -0.5811 19814TIP3 H116016 10.207 0.916 9.806 1.1102 0.6050 1.2493 19814TIP3 H216017 10.293 0.817 9.731 -1.1813 0.1938 -0.9656 19815TIP3 OH216018 1.217 1.369 8.712 0.3287 0.1495 0.0951 19815TIP3 H116019 1.127 1.337 8.706 0.1527 0.6631 -0.1303 19815TIP3 H216020 1.213 1.457 8.673 0.7598 0.5146 0.8560 19816TIP3 OH216021 11.100 0.418 12.629 -0.0684 -0.0229 -0.1827 19816TIP3 H116022 11.101 0.382 12.718 -1.0061 1.5509 0.4966 19816TIP3 H216023 11.016 0.462 12.621 -0.2470 -0.5974 -2.0720 19817TIP3 OH216024 10.515 2.974 10.097 -0.2188 0.3456 0.1504 19817TIP3 H116025 10.424 2.984 10.125 -0.3768 -1.4199 0.3956 19817TIP3 H216026 10.535 2.881 10.113 1.2364 0.4103 -1.0560 19818TIP3 OH216027 2.334 9.961 3.046 0.2410 0.0286 0.0277 19818TIP3 H116028 2.326 9.866 3.055 -1.2658 0.0161 -1.0479 19818TIP3 H216029 2.280 9.997 3.116 -0.9974 0.0401 -0.8953 19819TIP3 OH216030 4.833 10.033 3.892 -0.0607 0.3535 0.2233 19819TIP3 H116031 4.901 10.084 3.936 0.2532 0.7741 -0.7291 19819TIP3 H216032 4.755 10.089 3.898 -0.0853 0.2997 0.4492 19820TIP3 OH216033 8.527 5.972 3.181 0.7659 -0.1261 0.3030 19820TIP3 H116034 8.442 5.929 3.165 0.2361 0.0358 2.4337 19820TIP3 H216035 8.571 5.970 3.096 -0.5386 -2.0532 -0.3903 19821TIP3 OH216036 8.057 0.646 4.245 -0.3390 0.0874 0.6921 19821TIP3 H116037 8.113 0.712 4.285 1.2121 0.0743 -1.3256 19821TIP3 H216038 8.111 0.567 4.240 -1.2095 -0.5205 0.4840 19822TIP3 OH216039 9.194 10.563 12.777 0.1881 0.5556 -0.2759 19822TIP3 H116040 9.247 10.504 12.723 -0.7747 -0.2332 -0.3707 19822TIP3 H216041 9.111 10.571 12.730 -0.9455 -0.7178 1.3885 19823TIP3 OH216042 7.398 11.554 1.440 0.1842 0.3201 0.0538 19823TIP3 H116043 7.354 11.639 1.436 -0.7444 -0.1353 0.2895 19823TIP3 H216044 7.393 11.529 1.532 1.0616 0.3155 0.1028 19824TIP3 OH216045 5.474 7.212 0.434 0.1019 0.1636 -0.2991 19824TIP3 H116046 5.486 7.129 0.480 -1.0879 -0.7636 -1.6131 19824TIP3 H216047 5.551 7.263 0.459 1.1621 -1.5265 0.0894 19825TIP3 OH216048 1.248 5.141 3.103 0.1227 0.3375 -0.1187 19825TIP3 H116049 1.167 5.107 3.065 -0.1278 -1.3160 1.7597 19825TIP3 H216050 1.236 5.236 3.104 -2.3301 0.0850 1.2015 19826TIP3 OH216051 8.568 5.170 13.450 -0.5368 0.0019 0.2804 19826TIP3 H116052 8.577 5.258 13.413 -0.4230 -0.3100 -0.4490 19826TIP3 H216053 8.505 5.126 13.392 -0.4559 -0.4537 0.5344 19827TIP3 OH216054 9.160 7.275 2.360 -0.0040 0.2531 0.3894 19827TIP3 H116055 9.198 7.189 2.344 0.6086 0.5228 0.3766 19827TIP3 H216056 9.200 7.332 2.294 1.6323 1.1251 2.0325 19828TIP3 OH216057 3.680 1.326 9.610 -0.4516 0.4759 -0.5470 19828TIP3 H116058 3.721 1.275 9.540 -0.9229 0.3618 -0.7394 19828TIP3 H216059 3.674 1.415 9.574 0.4620 0.7036 -0.1732 19829TIP3 OH216060 7.461 2.874 10.584 -0.2324 0.3259 -0.3471 19829TIP3 H116061 7.397 2.823 10.634 -0.0307 0.2818 -0.1322 19829TIP3 H216062 7.419 2.960 10.573 0.8716 1.3443 2.4310 19830TIP3 OH216063 1.221 4.350 13.566 0.1202 0.4939 -0.2570 19830TIP3 H116064 1.221 4.262 13.604 1.2230 -0.2823 -1.9496 19830TIP3 H216065 1.169 4.403 13.627 -0.7273 -1.3631 0.6909 19831TIP3 OH216066 4.688 11.537 2.203 -0.7686 -0.4831 -0.9194 19831TIP3 H116067 4.629 11.612 2.197 -1.8825 -1.1432 0.8458 19831TIP3 H216068 4.737 11.538 2.121 -2.0791 1.0592 -1.7399 19832TIP3 OH216069 5.255 8.891 4.289 0.4034 -0.5170 0.0099 19832TIP3 H116070 5.334 8.837 4.284 1.4138 0.6833 1.8742 19832TIP3 H216071 5.240 8.904 4.382 -2.0431 -0.6889 -0.2919 19833TIP3 OH216072 7.127 5.431 9.461 -0.4618 -0.2176 0.4925 19833TIP3 H116073 7.166 5.381 9.533 -2.9371 -3.4463 -0.1419 19833TIP3 H216074 7.186 5.416 9.387 0.1299 -0.0915 0.9347 19834TIP3 OH216075 2.652 4.894 12.832 0.4288 -0.4215 0.2821 19834TIP3 H116076 2.708 4.890 12.910 1.4585 -1.8738 -0.4898 19834TIP3 H216077 2.601 4.813 12.834 -1.6856 0.8293 0.9252 19835TIP3 OH216078 1.839 2.945 1.974 0.2220 -0.2038 -1.1291 19835TIP3 H116079 1.839 3.015 1.908 -1.2958 2.0582 1.0720 19835TIP3 H216080 1.749 2.912 1.972 -0.6015 1.6017 1.3269 19836TIP3 OH216081 3.283 11.447 12.740 0.6144 -0.1520 0.0565 19836TIP3 H116082 3.286 11.352 12.730 -0.2457 -0.1524 -0.1964 19836TIP3 H216083 3.207 11.463 12.796 -0.1518 0.4762 -1.1204 19837TIP3 OH216084 2.033 9.867 1.255 -0.3079 -0.4453 -0.2195 19837TIP3 H116085 1.959 9.927 1.249 0.5439 0.6217 -0.5303 19837TIP3 H216086 2.059 9.852 1.164 0.8355 0.4987 -0.0827 19838TIP3 OH216087 5.643 0.588 13.333 0.2949 0.3162 -0.6979 19838TIP3 H116088 5.607 0.677 13.325 2.9657 1.4590 -0.9686 19838TIP3 H216089 5.620 0.561 13.422 -0.8761 1.1030 -0.7388 19839TIP3 OH216090 2.511 3.298 12.916 0.5824 0.1373 0.3639 19839TIP3 H116091 2.521 3.385 12.878 0.7769 0.6684 1.5768 19839TIP3 H216092 2.593 3.253 12.896 0.7611 0.4801 0.3266 19840TIP3 OH216093 2.655 1.638 4.003 -0.1163 0.0957 -0.2823 19840TIP3 H116094 2.669 1.729 4.031 0.7457 -0.0865 -0.1216 19840TIP3 H216095 2.660 1.587 4.083 -0.2300 -0.1441 -0.4259 19841TIP3 OH216096 11.104 9.678 1.260 0.6967 0.3007 -0.5982 19841TIP3 H116097 11.097 9.583 1.266 -1.3243 0.4392 -0.2889 19841TIP3 H216098 11.034 9.704 1.201 0.3015 1.7113 0.4345 19842TIP3 OH216099 6.368 4.369 10.724 -0.5661 0.4797 0.2579 19842TIP3 H116100 6.331 4.452 10.755 0.8567 1.2737 -0.0813 19842TIP3 H216101 6.428 4.342 10.794 0.4050 0.7388 -0.4495 19843TIP3 OH216102 9.490 3.659 0.144 0.4608 -0.2676 0.5662 19843TIP3 H116103 9.406 3.674 0.188 0.9207 -1.2335 1.8410 19843TIP3 H216104 9.537 3.741 0.152 -0.3120 0.2500 -0.0652 19844TIP3 OH216105 10.272 3.479 13.193 -0.5660 0.2797 -1.1229 19844TIP3 H116106 10.183 3.444 13.204 -0.2396 -1.0631 -2.4622 19844TIP3 H216107 10.264 3.544 13.123 -0.2376 -1.0425 -2.4348 19845TIP3 OH216108 0.175 3.668 -0.006 -0.1414 -0.3098 -0.3813 19845TIP3 H116109 0.203 3.759 -0.016 -1.7677 0.4753 1.5248 19845TIP3 H216110 0.164 3.657 0.089 -1.5145 -1.9832 -0.6875 19846TIP3 OH216111 3.988 4.088 9.219 0.4843 0.1344 0.4776 19846TIP3 H116112 3.981 4.050 9.132 0.7208 0.9417 0.0949 19846TIP3 H216113 3.943 4.172 9.212 1.8056 0.8931 0.7121 19847TIP3 OH216114 4.800 6.633 10.760 0.1237 -0.1758 0.2931 19847TIP3 H116115 4.859 6.684 10.705 2.1391 -0.7880 1.7960 19847TIP3 H216116 4.762 6.698 10.820 -1.1818 0.2899 -0.9464 19848TIP3 OH216117 2.193 5.275 12.230 0.3412 -0.2065 -0.3107 19848TIP3 H116118 2.184 5.288 12.324 -0.8178 2.3393 -0.6927 19848TIP3 H216119 2.235 5.355 12.198 1.5143 -1.3862 -1.8752 19849TIP3 OH216120 7.400 3.733 10.490 -0.3848 -0.4367 0.1702 19849TIP3 H116121 7.493 3.751 10.506 -0.4438 1.3082 -1.1508 19849TIP3 H216122 7.360 3.819 10.484 -1.7448 -1.1264 -1.2215 19850TIP3 OH216123 11.252 2.725 0.191 0.1412 0.0884 -0.0687 19850TIP3 H116124 11.177 2.746 0.135 0.3910 -1.8561 -1.2368 19850TIP3 H216125 11.291 2.647 0.151 1.0327 -0.7182 2.1814 19851TIP3 OH216126 9.090 3.460 0.304 -0.2138 0.1423 -0.1491 19851TIP3 H116127 9.113 3.532 0.362 -3.9409 -0.2574 2.0824 19851TIP3 H216128 9.121 3.381 0.349 0.0232 0.0378 -0.4830 19852TIP3 OH216129 0.235 3.679 10.525 -0.5725 0.0557 -0.0850 19852TIP3 H116130 0.267 3.770 10.522 -0.4794 0.0766 1.2050 19852TIP3 H216131 0.188 3.673 10.608 0.3689 -1.4005 0.3693 19853TIP3 OH216132 1.931 0.332 2.901 -0.4039 0.6127 -0.2705 19853TIP3 H116133 1.861 0.268 2.908 -0.7453 1.1396 1.7231 19853TIP3 H216134 1.997 0.303 2.965 0.0584 1.4864 -0.3269 19854TIP3 OH216135 4.990 5.050 12.580 -0.1546 0.3525 0.2482 19854TIP3 H116136 5.080 5.068 12.556 -0.3564 1.2628 0.1527 19854TIP3 H216137 4.991 4.958 12.609 0.2918 -0.4731 -2.1622 19855TIP3 OH216138 3.728 7.354 2.720 -0.3104 -0.1759 0.2090 19855TIP3 H116139 3.714 7.276 2.666 0.1742 -0.6236 0.7089 19855TIP3 H216140 3.766 7.418 2.661 -0.0365 -0.5722 -0.0482 19856TIP3 OH216141 4.683 8.872 0.401 0.0228 -0.6698 -0.8119 19856TIP3 H116142 4.651 8.875 0.492 -0.8910 -0.6250 -1.1218 19856TIP3 H216143 4.776 8.853 0.409 -0.3252 -2.1588 0.0980 19857TIP3 OH216144 0.958 9.004 0.589 0.2654 0.4408 -0.2053 19857TIP3 H116145 1.030 9.049 0.546 -0.0668 0.2287 -1.0260 19857TIP3 H216146 0.949 8.922 0.540 0.4234 -0.2069 0.8306 19858TIP3 OH216147 10.666 4.310 9.519 0.2527 0.1451 -0.2317 19858TIP3 H116148 10.602 4.311 9.590 0.5815 -0.0765 0.0733 19858TIP3 H216149 10.627 4.363 9.450 -0.6616 -0.7246 -0.3994 19859TIP3 OH216150 3.483 5.523 1.809 0.0268 -0.2480 1.1142 19859TIP3 H116151 3.579 5.531 1.809 0.3412 -1.0148 -3.7315 19859TIP3 H216152 3.452 5.607 1.776 -0.5135 -1.4759 -1.7188 19860TIP3 OH216153 10.403 1.880 0.357 -0.4240 -0.0497 0.0412 19860TIP3 H116154 10.458 1.951 0.390 0.6457 -0.0115 -1.7085 19860TIP3 H216155 10.408 1.813 0.426 -1.0002 1.3128 1.4606 19861TIP3 OH216156 7.855 0.747 12.238 -0.1887 -0.2446 0.0981 19861TIP3 H116157 7.867 0.768 12.145 0.3752 -1.6599 -0.1817 19861TIP3 H216158 7.942 0.721 12.268 -1.0141 -3.7853 -0.0957 19862TIP3 OH216159 8.252 1.337 1.044 0.0043 -0.7329 -0.4675 19862TIP3 H116160 8.238 1.362 1.135 1.0309 -1.8827 0.0236 19862TIP3 H216161 8.346 1.349 1.030 -0.1551 -0.5035 -1.4076 19863TIP3 OH216162 11.524 10.267 12.557 0.0569 0.1997 -0.0538 19863TIP3 H116163 11.498 10.263 12.649 -0.7431 -1.0680 -0.3073 19863TIP3 H216164 11.567 10.183 12.540 -0.6317 0.0256 -1.0484 19864TIP3 OH216165 0.196 10.357 4.046 -0.0200 0.1928 0.2609 19864TIP3 H116166 0.275 10.345 4.098 -1.0612 -0.9573 1.6663 19864TIP3 H216167 0.194 10.281 3.987 0.2337 0.5640 -0.2385 19865TIP3 OH216168 2.399 3.071 12.549 0.0904 0.2237 0.0586 19865TIP3 H116169 2.459 3.082 12.475 1.8201 -0.5507 1.2830 19865TIP3 H216170 2.367 2.981 12.542 0.1509 0.1924 0.1853 19866TIP3 OH216171 1.480 6.143 0.734 0.1033 0.5780 -0.6914 19866TIP3 H116172 1.392 6.109 0.719 -0.6948 0.9553 2.4396 19866TIP3 H216173 1.538 6.068 0.721 -0.6496 0.2525 -2.4913 19867TIP3 OH216174 6.806 6.390 0.563 0.3548 0.2646 0.2721 19867TIP3 H116175 6.765 6.360 0.482 0.9335 0.5735 -0.1474 19867TIP3 H216176 6.733 6.412 0.620 -0.0649 0.7649 -0.4403 19868TIP3 OH216177 7.288 4.900 9.721 -0.6616 -0.3115 -0.4429 19868TIP3 H116178 7.346 4.827 9.741 -0.5676 -0.3783 -0.9387 19868TIP3 H216179 7.237 4.913 9.800 0.1706 -0.1214 0.0714 19869TIP3 OH216180 9.690 6.006 0.665 -0.5337 -0.1729 -0.1332 19869TIP3 H116181 9.776 5.993 0.627 -0.1764 -1.2230 0.9380 19869TIP3 H216182 9.633 6.029 0.592 0.6045 0.3186 -0.8796 19870TIP3 OH216183 8.668 11.008 12.271 -0.4508 0.4116 0.1050 19870TIP3 H116184 8.602 11.009 12.202 -0.6757 1.8420 0.3037 19870TIP3 H216185 8.750 10.986 12.226 -0.3617 2.5065 -0.8976 19871TIP3 OH216186 2.588 3.653 1.661 0.3654 -0.2795 0.0396 19871TIP3 H116187 2.502 3.693 1.650 0.1739 -0.1387 1.7277 19871TIP3 H216188 2.582 3.605 1.744 1.8103 -0.5374 0.0287 19872TIP3 OH216189 9.105 5.971 3.826 -0.7894 0.3864 -0.0870 19872TIP3 H116190 9.160 6.016 3.890 -0.6801 -0.8467 0.7308 19872TIP3 H216191 9.060 6.041 3.779 -2.6917 1.3944 2.9382 19873TIP3 OH216192 3.757 3.385 10.023 -0.1141 -0.4306 0.2964 19873TIP3 H116193 3.797 3.415 10.104 -1.2299 1.7620 0.1015 19873TIP3 H216194 3.828 3.384 9.959 0.3955 -0.4150 0.8605 19874TIP3 OH216195 3.270 4.798 10.004 0.2388 -0.0815 -0.2608 19874TIP3 H116196 3.181 4.826 9.983 1.3398 2.1967 -2.4095 19874TIP3 H216197 3.282 4.716 9.956 -0.8486 -0.7462 0.5534 19875TIP3 OH216198 3.329 8.045 3.502 -0.1170 -0.4202 -0.0106 19875TIP3 H116199 3.378 7.964 3.484 0.1416 0.0732 -1.7694 19875TIP3 H216200 3.381 8.114 3.459 0.7667 1.0443 3.1416 19876TIP3 OH216201 6.844 2.292 9.416 0.4228 -0.1172 -0.7076 19876TIP3 H116202 6.859 2.229 9.487 0.2134 0.0461 -0.5164 19876TIP3 H216203 6.885 2.252 9.340 1.3104 0.0430 -0.3295 19877TIP3 OH216204 4.144 7.258 11.401 0.4648 -0.2837 0.3106 19877TIP3 H116205 4.062 7.304 11.417 0.2050 -1.0876 1.4648 19877TIP3 H216206 4.121 7.185 11.344 0.1179 -1.1939 1.5673 19878TIP3 OH216207 4.351 11.485 3.513 0.1335 -0.1576 -0.1719 19878TIP3 H116208 4.255 11.481 3.523 -0.1293 3.8160 0.3260 19878TIP3 H216209 4.369 11.575 3.488 3.8785 -0.4686 0.8186 19879TIP3 OH216210 1.977 10.269 4.972 0.5268 -0.6570 0.3398 19879TIP3 H116211 1.959 10.181 4.940 1.9082 -0.5303 -0.8783 19879TIP3 H216212 2.018 10.256 5.057 -0.1283 -1.1254 0.5984 19880TIP3 OH216213 8.223 1.782 10.926 -0.0349 0.0114 -0.1895 19880TIP3 H116214 8.199 1.734 11.005 0.5319 1.9106 1.2154 19880TIP3 H216215 8.306 1.743 10.898 1.6633 1.5211 2.2939 19881TIP3 OH216216 3.334 8.294 12.857 -0.0842 0.1109 0.2016 19881TIP3 H116217 3.249 8.294 12.815 -0.4933 1.6646 0.9337 19881TIP3 H216218 3.356 8.387 12.867 1.7972 -0.2505 -0.1676 19882TIP3 OH216219 11.028 4.159 10.591 -0.0651 0.6076 -0.2854 19882TIP3 H116220 11.061 4.137 10.678 -0.3870 1.7211 0.1360 19882TIP3 H216221 11.058 4.088 10.535 -0.9200 -0.7998 0.9682 19883TIP3 OH216222 10.247 3.074 10.112 -0.6915 -0.5175 -0.4777 19883TIP3 H116223 10.300 3.148 10.086 -0.1973 -0.9663 -0.7630 19883TIP3 H216224 10.171 3.076 10.052 -0.5933 -0.3425 -0.5961 19884TIP3 OH216225 9.906 2.531 0.636 -0.2687 -0.5553 -0.3194 19884TIP3 H116226 9.950 2.584 0.570 1.8959 -1.1140 0.5768 19884TIP3 H216227 9.856 2.467 0.586 -2.6932 2.0063 -1.4241 19885TIP3 OH216228 2.269 11.459 11.231 0.1968 -0.0003 0.0841 19885TIP3 H116229 2.262 11.505 11.148 0.3767 -0.1710 -0.0274 19885TIP3 H216230 2.187 11.409 11.238 2.0192 -3.8398 -2.3289 19886TIP3 OH216231 4.885 5.121 12.876 0.0580 -0.0441 -0.4150 19886TIP3 H116232 4.919 5.129 12.787 -0.0899 3.0713 -0.2943 19886TIP3 H216233 4.791 5.107 12.865 -0.1154 1.2745 -0.8103 19887TIP3 OH216234 0.220 1.225 13.160 0.2146 -0.1986 0.0950 19887TIP3 H116235 0.229 1.295 13.095 -1.3429 -0.4227 -0.4065 19887TIP3 H216236 0.194 1.148 13.109 0.5379 -0.7933 0.8108 19888TIP3 OH216237 11.613 2.981 4.383 -0.4673 1.1013 -0.0024 19888TIP3 H116238 11.571 3.035 4.316 0.1605 0.3623 -1.0142 19888TIP3 H216239 11.558 2.902 4.387 2.1958 -1.2125 -3.4130 19889TIP3 OH216240 7.606 2.644 2.033 -0.2929 0.0444 -0.1425 19889TIP3 H116241 7.697 2.666 2.053 -0.7787 -0.4435 2.9416 19889TIP3 H216242 7.608 2.551 2.011 -0.1167 -0.0757 0.3832 19890TIP3 OH216243 2.065 10.623 10.959 -0.3439 -0.2230 -0.1473 19890TIP3 H116244 1.990 10.664 11.002 0.2011 0.8870 -0.2221 19890TIP3 H216245 2.064 10.532 10.990 0.3205 0.6223 2.6643 19891TIP3 OH216246 3.726 2.852 10.627 -0.1573 -0.3113 -0.2179 19891TIP3 H116247 3.779 2.909 10.683 1.2942 -0.5034 -1.3365 19891TIP3 H216248 3.652 2.907 10.600 -1.8933 -0.7217 3.1966 19892TIP3 OH216249 9.272 6.986 11.055 0.1612 0.2074 0.0338 19892TIP3 H116250 9.178 6.977 11.067 -0.0671 0.0169 -1.6825 19892TIP3 H216251 9.308 6.907 11.095 -0.4954 -0.1839 -0.1263 19893TIP3 OH216252 3.293 3.256 0.841 -0.4130 0.3300 1.2369 19893TIP3 H116253 3.350 3.300 0.778 -0.2105 0.0562 1.2306 19893TIP3 H216254 3.206 3.260 0.800 0.0452 -1.6716 -0.0455 19894TIP3 OH216255 7.106 1.348 11.528 -0.2126 -0.6446 0.4140 19894TIP3 H116256 7.072 1.312 11.610 -3.6730 -1.6664 -1.2991 19894TIP3 H216257 7.159 1.278 11.492 0.3077 -0.6547 1.1684 19895TIP3 OH216258 3.957 7.259 0.930 -0.2928 0.0005 0.4785 19895TIP3 H116259 3.995 7.208 1.001 -1.1388 1.1369 1.7835 19895TIP3 H216260 3.947 7.347 0.965 -0.8055 0.5867 -1.0274 19896TIP3 OH216261 10.011 7.515 7.936 -0.7432 -0.3979 0.1252 19896TIP3 H116262 10.098 7.526 7.898 -1.4350 0.1131 -1.4139 19896TIP3 H216263 10.004 7.421 7.954 -0.3914 -0.6723 -1.0912 19897TIP3 OH216264 8.569 6.469 12.040 0.0121 0.0165 -0.1258 19897TIP3 H116265 8.529 6.525 11.973 -0.5014 1.6928 1.5030 19897TIP3 H216266 8.496 6.415 12.073 -0.2653 0.8694 0.6911 19898TIP3 OH216267 10.547 4.682 11.698 -0.7014 -0.3515 0.4720 19898TIP3 H116268 10.601 4.752 11.736 1.1561 -1.4252 -0.0616 19898TIP3 H216269 10.460 4.720 11.690 0.4898 2.3281 -0.9246 19899TIP3 OH216270 2.178 2.862 12.881 0.1015 0.1522 -0.3255 19899TIP3 H116271 2.244 2.931 12.868 0.9438 -0.2906 1.3193 19899TIP3 H216272 2.109 2.904 12.932 -0.2408 0.2387 -0.8509 19900TIP3 OH216273 10.663 11.469 9.597 -0.4070 0.1921 0.8797 19900TIP3 H116274 10.722 11.525 9.548 -1.8719 1.3992 0.4195 19900TIP3 H216275 10.618 11.527 9.658 0.2182 -1.0154 2.5758 19901TIP3 OH216276 0.748 10.454 2.494 0.0734 -0.2287 0.0945 19901TIP3 H116277 0.770 10.528 2.437 0.0513 -0.5288 -0.3064 19901TIP3 H216278 0.812 10.387 2.471 1.2514 0.2728 1.7014 19902TIP3 OH216279 5.569 4.203 12.745 0.0748 0.3160 -0.3445 19902TIP3 H116280 5.484 4.178 12.708 -0.2799 1.5227 -0.3689 19902TIP3 H216281 5.554 4.286 12.788 0.8732 -0.2696 1.1439 19903TIP3 OH216282 7.042 3.847 10.408 0.4129 -0.2646 -0.1294 19903TIP3 H116283 7.023 3.906 10.481 -0.2203 -1.6963 0.9176 19903TIP3 H216284 7.074 3.904 10.338 -2.1611 1.5953 0.0749 19904TIP3 OH216285 0.735 0.319 8.444 -0.3314 -0.1961 0.2450 19904TIP3 H116286 0.801 0.263 8.402 0.5360 -0.4560 1.8852 19904TIP3 H216287 0.659 0.312 8.387 0.8325 -0.3989 -1.3631 19905TIP3 OH216288 8.095 7.193 10.420 -0.4047 -0.0281 0.7413 19905TIP3 H116289 8.061 7.122 10.365 0.4291 -0.3152 0.5868 19905TIP3 H216290 8.070 7.168 10.509 -1.3244 0.1862 0.5531 19906TIP3 OH216291 0.220 2.913 3.025 0.4196 0.8329 -0.0398 19906TIP3 H116292 0.185 2.835 2.983 -1.1277 1.4605 0.0075 19906TIP3 H216293 0.273 2.955 2.957 0.3496 0.3187 -0.4164 19907TIP3 OH216294 5.949 2.990 2.702 0.0242 0.2004 -0.4409 19907TIP3 H116295 5.973 2.905 2.737 -0.6662 -0.1649 -0.8313 19907TIP3 H216296 6.017 3.010 2.637 -0.2459 -0.4267 -0.9256 19908TIP3 OH216297 7.796 0.051 9.686 0.2719 -0.0332 -0.0633 19908TIP3 H116298 7.747 0.022 9.763 1.5777 0.9054 1.1554 19908TIP3 H216299 7.884 0.070 9.718 0.0084 3.5788 -1.0785 19909TIP3 OH216300 10.625 6.966 3.088 -0.6651 0.0484 -0.0429 19909TIP3 H116301 10.718 6.984 3.098 -0.0340 -2.0538 -1.4627 19909TIP3 H216302 10.603 6.908 3.160 0.1030 -2.4753 -1.7243 19910TIP3 OH216303 10.342 3.576 12.416 -0.4071 0.5508 -0.2093 19910TIP3 H116304 10.276 3.621 12.470 -0.5998 -0.0030 0.0183 19910TIP3 H216305 10.347 3.629 12.336 -2.1300 -0.1517 -0.8224 19911TIP3 OH216306 3.366 11.026 2.479 0.1638 0.3327 -0.1133 19911TIP3 H116307 3.375 10.956 2.544 1.8285 -0.3468 -1.0313 19911TIP3 H216308 3.412 11.100 2.518 3.1175 -0.7243 -1.3609 19912TIP3 OH216309 4.356 11.384 0.750 -0.4286 -0.4903 0.4076 19912TIP3 H116310 4.355 11.369 0.845 1.1420 -1.2699 0.3400 19912TIP3 H216311 4.296 11.457 0.737 0.2853 0.4976 2.1712 19913TIP3 OH216312 9.213 2.410 10.423 0.0929 0.5873 0.2577 19913TIP3 H116313 9.224 2.317 10.442 1.1440 0.8432 1.0356 19913TIP3 H216314 9.176 2.447 10.503 0.7329 1.0124 0.3679 19914TIP3 OH216315 6.767 1.913 12.929 -1.1346 0.2605 0.1320 19914TIP3 H116316 6.720 1.830 12.932 -1.4654 0.4592 0.5106 19914TIP3 H216317 6.711 1.974 12.977 0.2202 0.1560 1.9114 19915TIP3 OH216318 9.125 5.248 5.210 0.0707 -0.0027 -0.2003 19915TIP3 H116319 9.159 5.305 5.279 0.4286 -0.4221 -0.0208 19915TIP3 H216320 9.045 5.210 5.247 0.0070 0.1375 -0.1951 19916TIP3 OH216321 5.493 11.578 1.788 0.0398 0.2328 -0.5132 19916TIP3 H116322 5.480 11.553 1.696 -1.8585 -0.9844 0.0369 19916TIP3 H216323 5.560 11.518 1.820 -1.5983 -1.5667 -0.2880 19917TIP3 OH216324 1.621 10.683 10.301 0.1374 -0.0749 0.0240 19917TIP3 H116325 1.700 10.669 10.354 0.1056 -1.4304 -0.2646 19917TIP3 H216326 1.654 10.696 10.212 0.0498 -0.5624 -0.0832 19918TIP3 OH216327 6.761 8.335 9.546 0.3502 0.4222 0.0070 19918TIP3 H116328 6.780 8.241 9.555 -2.4156 -0.2798 -0.6047 19918TIP3 H216329 6.785 8.372 9.631 0.9281 -0.9236 0.4632 19919TIP3 OH216330 5.713 2.202 9.254 0.4199 -0.0134 -0.4026 19919TIP3 H116331 5.787 2.151 9.220 0.9669 0.0415 0.6910 19919TIP3 H216332 5.752 2.280 9.291 -0.2566 0.3284 -0.3907 19920TIP3 OH216333 5.545 7.900 10.362 -0.1635 -0.6352 0.2503 19920TIP3 H116334 5.510 7.821 10.321 2.5860 -1.1878 -1.3482 19920TIP3 H216335 5.564 7.959 10.289 0.5942 0.2730 1.1446 19921TIP3 OH216336 5.635 5.773 3.065 0.1109 -0.3349 -0.2349 19921TIP3 H116337 5.680 5.828 3.128 -0.0927 -0.7738 0.2971 19921TIP3 H216338 5.600 5.700 3.116 -2.4880 0.7214 -0.3158 19922TIP3 OH216339 2.129 0.326 2.685 -0.2025 -0.2012 -0.1744 19922TIP3 H116340 2.122 0.240 2.645 -0.3485 0.5223 -1.7600 19922TIP3 H216341 2.060 0.326 2.752 -0.9805 -0.9058 -0.9426 19923TIP3 OH216342 1.481 3.483 3.785 0.5067 0.0368 -0.2109 19923TIP3 H116343 1.519 3.449 3.866 -0.3615 0.5111 0.4186 19923TIP3 H216344 1.459 3.574 3.805 1.9502 0.7330 -1.5665 19924TIP3 OH216345 0.519 6.827 11.577 -0.3079 0.1460 -0.5030 19924TIP3 H116346 0.574 6.853 11.503 0.1661 -0.9869 -0.5639 19924TIP3 H216347 0.579 6.785 11.638 -0.7141 0.9603 0.4917 19925TIP3 OH216348 7.482 0.931 11.382 0.0827 -0.1787 0.1287 19925TIP3 H116349 7.493 0.887 11.467 -0.0008 -1.4797 -0.5005 19925TIP3 H216350 7.396 0.900 11.351 1.1319 -1.6523 -1.4858 19926TIP3 OH216351 9.635 0.685 13.080 0.5293 -0.0804 0.0314 19926TIP3 H116352 9.682 0.715 13.002 0.8097 0.2972 0.3443 19926TIP3 H216353 9.553 0.650 13.046 -0.2297 1.8976 -0.2736 19927TIP3 OH216354 4.037 0.508 0.047 0.0780 0.7916 0.7044 19927TIP3 H116355 4.086 0.440 0.092 -0.1211 1.4689 1.9755 19927TIP3 H216356 4.072 0.507 -0.043 1.0546 -0.0294 1.0774 19928TIP3 OH216357 5.788 0.191 1.867 -0.0865 0.3326 -0.2865 19928TIP3 H116358 5.813 0.282 1.855 -0.0163 0.1322 -1.8226 19928TIP3 H216359 5.710 0.194 1.922 -2.0199 1.5753 -2.8878 19929TIP3 OH216360 9.206 3.578 11.037 -0.2413 -0.3663 0.4956 19929TIP3 H116361 9.284 3.562 11.091 1.8757 2.7873 -1.2730 19929TIP3 H216362 9.211 3.513 10.967 1.1278 0.0350 0.1826 19930TIP3 OH216363 6.215 3.024 11.071 -0.5549 -0.2754 -0.2709 19930TIP3 H116364 6.143 3.087 11.075 -0.8235 -0.6016 0.1145 19930TIP3 H216365 6.294 3.078 11.079 -0.8249 -0.2213 3.6039 19931TIP3 OH216366 3.360 6.539 4.083 0.7510 -0.1403 -0.7327 19931TIP3 H116367 3.327 6.599 4.016 -1.6485 0.2749 0.7216 19931TIP3 H216368 3.319 6.455 4.063 0.5541 -0.1802 -0.1714 19932TIP3 OH216369 8.491 8.943 13.516 -0.1390 0.0044 0.6415 19932TIP3 H116370 8.542 8.936 13.596 0.6467 1.3828 0.3037 19932TIP3 H216371 8.424 9.009 13.536 -0.9610 -0.8222 0.6612 19933TIP3 OH216372 8.162 0.598 3.834 0.0294 0.2272 -0.2047 19933TIP3 H116373 8.225 0.632 3.898 -0.1646 -0.9216 0.6426 19933TIP3 H216374 8.102 0.545 3.887 -0.1830 -0.6908 -1.3338 19934TIP3 OH216375 7.884 1.878 2.711 0.3137 0.2396 -0.8020 19934TIP3 H116376 7.885 1.784 2.727 -0.1460 0.2521 -0.6924 19934TIP3 H216377 7.798 1.907 2.741 0.6450 0.7817 -0.3330 19935TIP3 OH216378 6.524 0.099 11.944 0.2972 -0.3537 0.0467 19935TIP3 H116379 6.439 0.107 11.900 -0.2060 0.4628 1.1436 19935TIP3 H216380 6.545 0.005 11.937 -0.9124 -0.6475 0.1676 19936TIP3 OH216381 7.651 2.997 12.715 -0.0112 -0.0719 0.2551 19936TIP3 H116382 7.667 3.007 12.621 -0.1215 -2.7449 -0.1261 19936TIP3 H216383 7.655 2.902 12.730 -0.9608 0.2155 2.7886 19937TIP3 OH216384 8.889 3.227 1.310 0.5296 0.3795 0.3124 19937TIP3 H116385 8.957 3.292 1.328 -0.6883 1.3462 1.6111 19937TIP3 H216386 8.920 3.183 1.231 -0.1857 4.8888 -2.8894 19938TIP3 OH216387 7.815 10.759 2.117 -0.0755 0.3572 0.0544 19938TIP3 H116388 7.757 10.685 2.100 0.8036 -0.9754 2.4297 19938TIP3 H216389 7.764 10.818 2.172 -0.0308 0.4184 0.0310 19939TIP3 OH216390 11.305 4.098 10.253 -0.2450 -0.4961 0.2969 19939TIP3 H116391 11.367 4.029 10.229 0.4674 -0.0271 0.7675 19939TIP3 H216392 11.221 4.053 10.259 -0.3108 -0.8129 -2.1014 19940TIP3 OH216393 4.231 5.286 1.951 -0.1686 -0.1256 0.9334 19940TIP3 H116394 4.174 5.259 2.023 0.7111 -1.4165 1.1693 19940TIP3 H216395 4.254 5.205 1.906 -0.3761 0.6053 -0.5874 19941TIP3 OH216396 3.380 4.319 1.679 -0.2221 -0.2531 0.0600 19941TIP3 H116397 3.394 4.258 1.751 -3.1467 1.1687 2.0458 19941TIP3 H216398 3.323 4.272 1.618 -4.3499 0.8882 2.6489 19942TIP3 OH216399 10.066 2.106 3.304 0.4089 0.5284 0.3863 19942TIP3 H116400 10.066 2.183 3.360 -0.4867 0.4549 0.5012 19942TIP3 H216401 10.151 2.109 3.259 0.5551 1.3464 0.6982 19943TIP3 OH216402 1.079 10.834 1.755 0.0775 -0.4675 -0.0626 19943TIP3 H116403 1.066 10.747 1.791 -0.7931 -1.0389 -1.6309 19943TIP3 H216404 1.171 10.855 1.773 1.1393 -2.8991 -1.9909 19944TIP3 OH216405 5.932 9.421 11.728 -0.0344 -0.1340 -0.6035 19944TIP3 H116406 5.890 9.437 11.643 -0.0235 -0.6679 -0.7121 19944TIP3 H216407 5.964 9.507 11.755 1.2742 -0.2031 -1.8286 19945TIP3 OH216408 6.800 1.983 12.595 0.3953 -0.2353 -0.7018 19945TIP3 H116409 6.722 1.941 12.631 -0.4777 0.5518 -1.6194 19945TIP3 H216410 6.816 1.938 12.512 0.5928 -0.0112 -0.7854 19946TIP3 OH216411 7.637 5.381 1.337 -0.2471 0.7093 0.0981 19946TIP3 H116412 7.693 5.376 1.414 -2.0195 -0.2211 1.4243 19946TIP3 H216413 7.651 5.298 1.291 0.1531 0.8737 -0.0703 19947TIP3 OH216414 4.758 5.236 0.184 0.8614 -0.2747 0.1375 19947TIP3 H116415 4.715 5.247 0.268 -1.7684 0.5427 -1.2042 19947TIP3 H216416 4.725 5.153 0.149 -0.5185 0.8286 -1.3383 19948TIP3 OH216417 9.588 3.300 12.137 -0.0924 0.0836 -0.3868 19948TIP3 H116418 9.569 3.208 12.118 -1.5983 0.7840 -2.7209 19948TIP3 H216419 9.510 3.332 12.181 0.4008 0.3134 0.3529 19949TIP3 OH216420 9.117 8.222 4.535 -0.4562 0.7105 0.1746 19949TIP3 H116421 9.084 8.238 4.446 0.0804 2.7011 0.2871 19949TIP3 H216422 9.088 8.298 4.585 -1.7202 -0.9127 2.0350 19950TIP3 OH216423 2.772 4.990 2.962 -0.2130 0.4807 0.1178 19950TIP3 H116424 2.696 5.035 2.999 -1.0920 -1.0228 0.2108 19950TIP3 H216425 2.839 5.059 2.953 -1.7084 1.9298 -0.3906 19951TIP3 OH216426 7.666 4.887 8.959 0.6228 -0.4774 -0.3500 19951TIP3 H116427 7.707 4.821 9.016 0.7967 -0.0554 0.0218 19951TIP3 H216428 7.733 4.909 8.896 0.0617 -1.7858 -1.4628 19952TIP3 OH216429 0.881 10.609 11.601 0.3686 0.2131 -0.2812 19952TIP3 H116430 0.869 10.610 11.506 0.3586 0.2623 -0.2789 19952TIP3 H216431 0.815 10.547 11.633 -0.0854 0.7118 -0.2389 19953TIP3 OH216432 1.635 4.507 4.828 0.9975 -0.8904 0.2134 19953TIP3 H116433 1.717 4.531 4.870 1.2771 -1.3955 -0.0375 19953TIP3 H216434 1.593 4.590 4.808 1.2537 -0.6370 0.7194 19954TIP3 OH216435 6.361 7.520 2.257 0.1325 0.5599 0.5397 19954TIP3 H116436 6.317 7.586 2.311 -0.6282 -1.5389 2.6550 19954TIP3 H216437 6.291 7.482 2.205 0.3371 0.5467 0.2742 19955TIP3 OH216438 11.482 11.036 13.471 0.1461 0.1083 0.6342 19955TIP3 H116439 11.451 11.125 13.491 -1.2253 -0.0636 -0.6032 19955TIP3 H216440 11.463 10.986 13.550 -1.6746 0.2936 0.3462 19956TIP3 OH216441 0.014 0.583 13.000 0.3570 0.1827 -0.1485 19956TIP3 H116442 -0.040 0.658 13.023 -0.6944 -0.1159 -1.4693 19956TIP3 H216443 0.104 0.613 13.011 -0.0507 0.9660 1.3012 19957TIP3 OH216444 8.793 7.456 0.735 0.0626 -0.2992 0.1773 19957TIP3 H116445 8.703 7.449 0.704 -1.1645 2.4802 2.5727 19957TIP3 H216446 8.826 7.537 0.695 1.5032 -1.2207 -0.5753 19958TIP3 OH216447 11.169 3.939 4.668 -0.0837 -0.2331 -0.9460 19958TIP3 H116448 11.110 3.988 4.611 -0.7434 -0.3385 -0.3747 19958TIP3 H216449 11.118 3.862 4.694 0.3913 -0.4409 -0.6252 19959TIP3 OH216450 10.541 10.762 11.820 -0.2989 -0.1649 -0.5858 19959TIP3 H116451 10.604 10.710 11.771 0.1075 -1.1371 0.8982 19959TIP3 H216452 10.564 10.853 11.801 0.9020 -0.5157 -0.8551 19960TIP3 OH216453 7.543 3.862 13.490 -0.1254 -0.0112 0.1671 19960TIP3 H116454 7.511 3.951 13.508 0.5923 0.6226 -1.4616 19960TIP3 H216455 7.479 3.805 13.532 0.6427 1.2367 3.2829 19961TIP3 OH216456 6.956 9.262 8.597 0.1462 0.0830 0.2132 19961TIP3 H116457 6.864 9.273 8.621 0.1019 0.0019 0.0847 19961TIP3 H216458 6.981 9.347 8.560 0.3658 0.3771 1.0235 19962TIP3 OH216459 1.605 5.033 4.284 0.0643 -0.7197 0.0249 19962TIP3 H116460 1.612 5.063 4.374 -1.1903 1.3382 -0.4858 19962TIP3 H216461 1.512 5.038 4.264 0.2927 -1.3631 -1.3344 19963TIP3 OH216462 10.347 9.998 0.254 0.0870 -0.3242 0.4163 19963TIP3 H116463 10.327 10.068 0.316 -2.5266 0.3075 -1.0182 19963TIP3 H216464 10.296 9.923 0.284 1.8011 -1.2643 1.1488 19964TIP3 OH216465 11.005 0.030 3.825 0.0212 -0.1928 -0.7051 19964TIP3 H116466 11.052 0.056 3.904 -0.2122 1.2891 -1.0292 19964TIP3 H216467 11.056 0.066 3.753 -0.5953 -0.1783 -1.1465 19965TIP3 OH216468 7.117 9.702 10.940 0.1824 0.2376 -0.9110 19965TIP3 H116469 7.079 9.639 11.001 1.3947 -0.5562 -0.9610 19965TIP3 H216470 7.169 9.760 10.996 1.1883 -0.4108 -1.1583 19966TIP3 OH216471 9.429 3.173 9.764 -0.8218 0.4136 -0.1243 19966TIP3 H116472 9.345 3.127 9.768 -0.3691 -0.4509 -0.5437 19966TIP3 H216473 9.430 3.213 9.677 -1.6066 2.0034 0.5548 19967TIP3 OH216474 6.114 10.051 4.073 0.2634 -0.1110 -0.1165 19967TIP3 H116475 6.151 10.029 3.987 -0.2594 -0.7989 -0.1730 19967TIP3 H216476 6.176 10.013 4.135 1.0073 0.9743 -0.1615 19968TIP3 OH216477 0.538 3.362 10.208 0.4551 -0.4048 -0.3028 19968TIP3 H116478 0.480 3.292 10.237 1.2660 -0.2141 1.9526 19968TIP3 H216479 0.484 3.441 10.215 1.1474 -0.0740 2.8366 19969TIP3 OH216480 5.743 11.124 1.259 -0.0981 -0.3080 -0.5604 19969TIP3 H116481 5.668 11.082 1.218 -0.3184 -0.3497 -0.1175 19969TIP3 H216482 5.741 11.214 1.226 -0.1704 -0.3895 -0.7783 19970TIP3 OH216483 10.514 10.752 0.329 0.0250 0.2426 -0.0452 19970TIP3 H116484 10.510 10.848 0.334 2.6179 0.3576 1.5334 19970TIP3 H216485 10.430 10.724 0.367 0.4053 1.9264 2.3323 19971TIP3 OH216486 5.063 1.658 13.064 -0.3035 -0.3061 0.1580 19971TIP3 H116487 5.115 1.615 12.997 0.0571 1.5154 -0.8063 19971TIP3 H216488 5.114 1.648 13.144 -0.3285 -1.7843 0.0133 19972TIP3 OH216489 11.103 8.000 2.488 0.3210 -0.8499 -0.0648 19972TIP3 H116490 11.046 7.925 2.504 2.0312 -2.1706 0.0992 19972TIP3 H216491 11.186 7.976 2.528 0.8777 1.2216 0.1217 19973TIP3 OH216492 0.726 1.092 9.846 -0.3148 0.0840 -0.4593 19973TIP3 H116493 0.732 1.077 9.941 0.3876 -2.3239 -0.7991 19973TIP3 H216494 0.801 1.148 9.826 -1.5843 2.3128 0.6067 19974TIP3 OH216495 4.593 3.177 11.455 0.0201 0.0505 0.1076 19974TIP3 H116496 4.601 3.153 11.362 -2.3580 0.4780 -0.2732 19974TIP3 H216497 4.538 3.255 11.455 -1.2329 -0.7657 1.9533 19975TIP3 OH216498 1.225 0.192 2.988 0.1070 -0.1679 -0.2159 19975TIP3 H116499 1.298 0.211 2.931 -1.6087 -0.6205 -2.7332 19975TIP3 H216500 1.201 0.276 3.027 0.7454 0.3266 -0.8884 19976TIP3 OH216501 9.968 6.225 0.065 0.0097 -0.6408 0.5211 19976TIP3 H116502 10.062 6.245 0.062 -0.1457 0.0372 -1.3925 19976TIP3 H216503 9.936 6.271 0.143 1.0684 0.0280 0.5861 19977TIP3 OH216504 11.576 5.789 2.833 0.1749 0.2412 0.0736 19977TIP3 H116505 11.483 5.786 2.854 -0.2577 -0.8700 -1.7776 19977TIP3 H216506 11.620 5.793 2.918 -1.5358 0.5602 0.9831 19978TIP3 OH216507 4.185 6.409 2.718 0.0023 -0.8314 0.3175 19978TIP3 H116508 4.239 6.406 2.797 -0.2943 -0.4448 0.5382 19978TIP3 H216509 4.149 6.497 2.716 -0.4791 -1.0262 0.0774 19979TIP3 OH216510 5.863 4.009 10.985 0.6246 0.0507 -0.1874 19979TIP3 H116511 5.907 3.935 10.944 -1.6814 -1.1972 -0.5406 19979TIP3 H216512 5.795 4.035 10.923 -0.4039 0.6358 1.1269 19980TIP3 OH216513 2.179 2.140 1.955 -0.4146 0.1348 0.2504 19980TIP3 H116514 2.119 2.167 1.886 0.6537 -0.5420 -0.9690 19980TIP3 H216515 2.150 2.052 1.979 0.5492 -0.5109 -0.8953 19981TIP3 OH216516 2.305 5.656 11.141 0.0670 -0.5263 -0.5550 19981TIP3 H116517 2.325 5.735 11.091 0.5481 -0.5576 -0.4169 19981TIP3 H216518 2.326 5.584 11.082 1.4657 -0.5797 -0.0248 19982TIP3 OH216519 1.043 5.155 9.221 0.1494 0.1737 0.3994 19982TIP3 H116520 0.966 5.208 9.241 0.3428 0.4520 0.4194 19982TIP3 H216521 1.010 5.066 9.213 -0.2628 0.3689 -0.1330 19983TIP3 OH216522 9.897 6.178 4.223 -0.4883 0.2548 -0.1913 19983TIP3 H116523 9.984 6.212 4.202 -0.0516 -1.2587 -0.9838 19983TIP3 H216524 9.838 6.227 4.165 -0.2081 1.3928 0.4518 19984TIP3 OH216525 6.185 4.477 12.954 -0.4806 0.0222 0.5664 19984TIP3 H116526 6.277 4.478 12.929 -0.7005 0.0310 -0.2597 19984TIP3 H216527 6.185 4.507 13.046 0.1625 1.9009 0.0012 19985TIP3 OH216528 0.318 6.008 11.032 -0.0792 0.1563 0.4561 19985TIP3 H116529 0.386 6.007 11.100 0.2315 2.0997 0.2282 19985TIP3 H216530 0.366 6.021 10.951 -0.6095 -0.1701 0.0849 19986TIP3 OH216531 4.111 3.414 4.060 0.2395 -0.0172 0.8297 19986TIP3 H116532 4.102 3.349 3.991 0.0321 0.2296 0.6239 19986TIP3 H216533 4.148 3.365 4.134 -2.0805 -0.9193 1.4843 19987TIP3 OH216534 8.850 2.608 1.084 -0.0576 0.1648 -0.1747 19987TIP3 H116535 8.933 2.635 1.043 -0.9429 0.7959 -1.6390 19987TIP3 H216536 8.786 2.614 1.013 -1.5849 0.8138 1.2094 19988TIP3 OH216537 1.856 3.190 1.820 0.1858 -0.4237 -0.0460 19988TIP3 H116538 1.885 3.205 1.730 -0.9733 -0.5337 -0.4519 19988TIP3 H216539 1.851 3.278 1.858 0.5423 -0.3662 -0.1251 19989TIP3 OH216540 3.096 0.104 11.040 -0.0812 0.2027 0.8023 19989TIP3 H116541 3.064 0.169 10.977 2.9788 0.0603 -1.0731 19989TIP3 H216542 3.123 0.030 10.986 -1.3220 -1.7637 2.7272 19990TIP3 OH216543 10.534 10.977 9.517 0.4112 0.0458 0.0220 19990TIP3 H116544 10.490 10.928 9.448 -0.8831 0.1786 0.7081 19990TIP3 H216545 10.584 10.911 9.565 -1.8239 -0.8248 1.3350 19991TIP3 OH216546 1.434 1.483 0.709 -0.0250 0.5793 0.1521 19991TIP3 H116547 1.517 1.436 0.713 -0.3707 -0.0665 -0.1462 19991TIP3 H216548 1.440 1.533 0.627 0.7121 1.7881 0.9099 19992TIP3 OH216549 11.381 3.117 1.948 -0.3806 -0.1058 0.1430 19992TIP3 H116550 11.351 3.032 1.916 -1.9906 -0.1384 1.6137 19992TIP3 H216551 11.389 3.106 2.042 0.7067 1.0098 0.2036 19993TIP3 OH216552 8.478 9.191 4.387 -0.0493 0.2528 0.0580 19993TIP3 H116553 8.518 9.106 4.407 0.2644 0.9538 2.7805 19993TIP3 H216554 8.384 9.173 4.383 -0.0783 -0.1231 1.6323 19994TIP3 OH216555 9.758 2.961 11.876 0.2372 0.3278 0.3590 19994TIP3 H116556 9.753 3.056 11.887 2.9491 0.7387 -1.1477 19994TIP3 H216557 9.842 2.936 11.915 0.5956 -1.0830 -1.1668 19995TIP3 OH216558 4.893 8.251 1.296 -0.0529 -0.6305 0.4683 19995TIP3 H116559 4.976 8.276 1.256 0.0568 2.7134 2.4435 19995TIP3 H216560 4.917 8.206 1.376 -0.1587 -0.5908 0.5231 19996TIP3 OH216561 2.550 1.626 3.430 -0.0274 -0.0296 0.1113 19996TIP3 H116562 2.594 1.689 3.488 1.6840 -0.5221 -0.5772 19996TIP3 H216563 2.555 1.666 3.343 -2.0728 0.4462 0.1660 19997TIP3 OH216564 8.641 8.147 0.474 0.2377 -1.1802 -0.0235 19997TIP3 H116565 8.720 8.125 0.425 0.4084 -0.6064 -0.0145 19997TIP3 H216566 8.674 8.193 0.551 -0.2093 1.1930 -1.1760 19998TIP3 OH216567 3.926 2.959 3.625 0.6776 0.2889 0.4010 19998TIP3 H116568 3.911 2.946 3.531 1.5114 0.9863 0.1570 19998TIP3 H216569 3.931 2.870 3.661 2.2364 -0.0543 -0.5499 19999TIP3 OH216570 6.139 6.187 1.924 -0.0465 -0.5363 -0.2562 19999TIP3 H116571 6.140 6.149 1.836 -0.7970 0.6106 -0.7873 19999TIP3 H216572 6.195 6.129 1.976 -0.9084 -2.1968 -1.0783 20000TIP3 OH216573 7.412 0.236 9.787 0.9736 -0.8604 0.2311 20000TIP3 H116574 7.488 0.264 9.736 -0.4571 -0.5505 -1.8966 20000TIP3 H216575 7.413 0.141 9.783 0.7355 -0.8413 -0.7052 20001TIP3 OH216576 8.173 10.574 9.192 0.6075 -0.3923 0.0511 20001TIP3 H116577 8.151 10.544 9.104 0.3139 -0.2744 0.0847 20001TIP3 H216578 8.201 10.665 9.181 -1.8060 0.4611 0.3852 20002TIP3 OH216579 11.110 6.320 10.191 0.6864 -0.1141 0.1233 20002TIP3 H116580 11.099 6.234 10.232 -0.9099 0.0997 0.2137 20002TIP3 H216581 11.026 6.363 10.204 1.0139 0.9508 -1.1306 20003TIP3 OH216582 6.461 3.034 12.617 -0.2287 0.2723 0.0505 20003TIP3 H116583 6.444 3.105 12.678 -1.0086 -0.5435 0.8110 20003TIP3 H216584 6.555 3.015 12.628 -0.4086 -0.0248 1.1818 20004TIP3 OH216585 3.894 2.440 10.504 -0.3978 0.2867 -0.1158 20004TIP3 H116586 3.962 2.474 10.562 -1.6754 0.3350 1.4278 20004TIP3 H216587 3.848 2.518 10.472 -1.0784 0.1901 0.5890 20005TIP3 OH216588 8.492 10.712 9.931 0.0297 0.0867 0.2347 20005TIP3 H116589 8.454 10.750 9.852 -0.8398 -1.4588 -0.1347 20005TIP3 H216590 8.451 10.759 10.003 -1.7834 -0.7773 -0.1879 20006TIP3 OH216591 10.597 2.013 11.160 -0.2236 -0.1601 0.0832 20006TIP3 H116592 10.590 1.918 11.162 0.9409 -0.2488 0.4800 20006TIP3 H216593 10.583 2.035 11.067 -1.5173 -0.6040 0.1448 20007TIP3 OH216594 5.652 6.479 0.402 -0.1519 0.0925 0.4611 20007TIP3 H116595 5.669 6.411 0.467 -1.2174 -0.4760 0.1681 20007TIP3 H216596 5.628 6.431 0.322 -1.3066 0.7888 0.3631 20008TIP3 OH216597 2.341 2.151 2.728 -0.2401 0.3021 -0.1144 20008TIP3 H116598 2.332 2.247 2.728 1.4578 0.4995 0.6771 20008TIP3 H216599 2.394 2.132 2.651 1.6788 0.2937 1.1628 20009TIP3 OH216600 9.780 4.949 11.666 -0.0007 0.6354 -0.0875 20009TIP3 H116601 9.845 4.879 11.658 0.2052 0.9125 -0.9577 20009TIP3 H216602 9.827 5.029 11.642 -0.9484 0.6779 -1.9959 20010TIP3 OH216603 10.877 7.097 10.023 -0.3486 0.1482 0.1644 20010TIP3 H116604 10.968 7.090 9.994 0.2626 -0.6740 2.1288 20010TIP3 H216605 10.860 7.016 10.070 -1.9896 0.4638 0.1800 20011TIP3 OH216606 7.722 2.914 11.120 -0.0599 -0.0836 -0.2363 20011TIP3 H116607 7.701 2.855 11.047 -1.4045 -0.5358 0.4704 20011TIP3 H216608 7.653 2.981 11.117 -0.1057 -0.0842 0.5854 20012TIP3 OH216609 8.831 5.664 10.752 -0.0718 0.4513 0.2696 20012TIP3 H116610 8.910 5.718 10.760 -1.6404 2.7965 0.8265 20012TIP3 H216611 8.758 5.727 10.756 -1.9685 -1.4881 -1.3789 20013TIP3 OH216612 5.657 8.426 1.745 -0.0593 0.0691 0.6068 20013TIP3 H116613 5.679 8.444 1.654 0.8583 -2.5946 0.2275 20013TIP3 H216614 5.593 8.493 1.768 1.5661 2.3967 -1.1600 20014TIP3 OH216615 11.006 4.656 0.573 0.0466 -0.2523 0.0366 20014TIP3 H116616 10.988 4.574 0.526 0.5296 0.0715 -0.7360 20014TIP3 H216617 11.019 4.721 0.504 -0.6884 0.5676 0.6460 20015TIP3 OH216618 10.296 0.736 8.632 -0.2799 -0.0753 0.2117 20015TIP3 H116619 10.266 0.648 8.607 2.1182 -0.1618 -2.9061 20015TIP3 H216620 10.215 0.787 8.638 -1.5705 -1.9275 -0.3377 20016TIP3 OH216621 3.447 8.113 3.202 -0.4507 -0.3499 0.3893 20016TIP3 H116622 3.394 8.033 3.207 -0.6247 -0.2439 0.2329 20016TIP3 H216623 3.537 8.081 3.194 -0.4736 -0.5307 0.8031 20017TIP3 OH216624 7.558 5.329 12.872 0.1614 -0.3359 0.0893 20017TIP3 H116625 7.537 5.421 12.861 -0.4344 -0.2820 1.4194 20017TIP3 H216626 7.631 5.313 12.812 -0.5351 0.6724 -1.0731 20018TIP3 OH216627 11.481 2.311 9.908 -0.2753 0.2667 0.2980 20018TIP3 H116628 11.428 2.270 9.840 -1.1262 2.9684 -0.7784 20018TIP3 H216629 11.473 2.405 9.892 3.9779 0.9137 0.7490 20019TIP3 OH216630 3.550 0.550 2.477 0.0703 -0.1759 0.1757 20019TIP3 H116631 3.553 0.460 2.445 1.0799 -0.3495 0.7387 20019TIP3 H216632 3.637 0.585 2.459 -0.6926 1.1088 -1.1822 20020TIP3 OH216633 8.886 3.071 12.434 -0.0916 -0.1463 0.1606 20020TIP3 H116634 8.924 3.141 12.381 0.2058 0.6625 1.4076 20020TIP3 H216635 8.813 3.113 12.480 1.5415 0.0348 2.7570 20021TIP3 OH216636 5.029 2.723 3.679 -0.3866 -0.0589 -0.0079 20021TIP3 H116637 4.986 2.638 3.688 0.3125 -0.5447 -1.0265 20021TIP3 H216638 5.012 2.768 3.762 -0.1593 -1.4739 0.8384 20022TIP3 OH216639 7.836 6.696 11.618 -0.4310 0.5990 0.0412 20022TIP3 H116640 7.793 6.706 11.533 -0.2066 1.0635 -0.0192 20022TIP3 H216641 7.910 6.637 11.601 -0.6839 0.2844 0.0215 20023TIP3 OH216642 5.795 7.417 2.664 0.2353 0.2074 -0.3425 20023TIP3 H116643 5.719 7.359 2.655 0.7709 -0.2384 -2.8136 20023TIP3 H216644 5.850 7.375 2.731 -1.1581 -0.0331 0.6943 20024TIP3 OH216645 9.568 3.372 3.218 -0.3594 0.0185 0.0072 20024TIP3 H116646 9.594 3.459 3.248 -2.2132 0.3154 0.9217 20024TIP3 H216647 9.629 3.312 3.262 1.4607 0.8503 -1.2686 20025TIP3 OH216648 11.187 10.622 4.356 0.0032 -0.0130 -0.0712 20025TIP3 H116649 11.256 10.620 4.290 0.2221 -0.3166 0.1637 20025TIP3 H216650 11.232 10.605 4.438 -0.3712 -0.3591 0.0671 20026TIP3 OH216651 9.821 9.504 4.500 0.2380 -0.0368 -0.1485 20026TIP3 H116652 9.833 9.410 4.487 -0.2760 0.0770 -1.7117 20026TIP3 H216653 9.837 9.518 4.593 1.3669 -1.5021 -0.0929 20027TIP3 OH216654 9.706 4.602 12.925 0.2001 0.6994 -0.7931 20027TIP3 H116655 9.773 4.598 12.857 0.5748 -2.1540 -0.3739 20027TIP3 H216656 9.740 4.549 12.997 -0.9944 2.1054 0.9145 20028TIP3 OH216657 2.296 4.126 10.739 -0.1634 -0.2010 -0.1954 20028TIP3 H116658 2.376 4.123 10.687 0.3443 0.5910 0.5071 20028TIP3 H216659 2.225 4.118 10.675 0.4643 -0.5094 -0.8667 20029TIP3 OH216660 5.333 2.066 9.874 0.1261 0.0086 0.3992 20029TIP3 H116661 5.247 2.073 9.915 -1.1811 -2.3743 -1.6612 20029TIP3 H216662 5.345 2.149 9.828 -1.4478 0.0841 0.0837 20030TIP3 OH216663 8.453 8.142 3.293 0.9267 -0.1258 0.1162 20030TIP3 H116664 8.468 8.187 3.210 -1.8009 0.6752 -0.0385 20030TIP3 H216665 8.432 8.212 3.355 1.5692 -0.8254 1.1666 20031TIP3 OH216666 5.771 0.612 13.084 -0.5632 -0.0373 -0.7156 20031TIP3 H116667 5.727 0.578 13.162 0.3813 -0.4117 -0.3360 20031TIP3 H216668 5.831 0.542 13.057 -0.9542 0.0431 -1.8491 20032TIP3 OH216669 1.892 6.199 10.347 -0.1992 0.1956 0.3902 20032TIP3 H116670 1.836 6.219 10.272 0.5048 -0.1629 -0.2444 20032TIP3 H216671 1.948 6.275 10.358 -0.5162 0.3791 0.7577 20033TIP3 OH216672 10.348 5.916 10.773 0.2360 0.2025 0.0889 20033TIP3 H116673 10.256 5.943 10.783 -0.3096 -0.8351 -1.7208 20033TIP3 H216674 10.383 5.917 10.862 -2.1010 -1.3142 1.1110 20034TIP3 OH216675 8.886 5.370 0.248 0.6678 0.2199 0.2030 20034TIP3 H116676 8.908 5.454 0.208 2.0019 -0.4058 -0.4311 20034TIP3 H216677 8.937 5.306 0.199 -0.6948 -1.0352 0.3490 20035TIP3 OH216678 2.624 6.044 4.400 0.2140 0.8444 0.0188 20035TIP3 H116679 2.669 6.128 4.410 1.8476 0.1268 -0.9789 20035TIP3 H216680 2.620 6.030 4.305 -2.3248 0.9434 0.0292 20036TIP3 OH216681 11.299 9.475 10.827 -0.4607 0.3276 0.0819 20036TIP3 H116682 11.243 9.544 10.863 0.4803 1.6806 -0.8949 20036TIP3 H216683 11.250 9.441 10.752 -0.7870 0.1898 0.3582 20037TIP3 OH216684 6.354 6.187 2.541 0.1575 -0.0152 0.0099 20037TIP3 H116685 6.416 6.119 2.513 1.4235 1.4219 -0.8566 20037TIP3 H216686 6.272 6.140 2.556 0.9028 -1.6896 -0.8433 20038TIP3 OH216687 4.164 3.314 9.591 0.3295 0.3223 0.3397 20038TIP3 H116688 4.200 3.273 9.513 -1.4928 -0.7378 0.0004 20038TIP3 H216689 4.127 3.397 9.560 1.3465 0.8383 0.4694 20039TIP3 OH216690 3.540 2.944 12.348 0.0208 -0.0083 -0.7026 20039TIP3 H116691 3.548 2.896 12.266 -1.2188 -0.1642 -0.7612 20039TIP3 H216692 3.623 2.930 12.393 0.2344 -0.9873 -1.3687 20040TIP3 OH216693 2.975 10.338 2.565 -0.0229 -0.1018 -0.1899 20040TIP3 H116694 2.970 10.244 2.551 -0.0186 -0.0205 -0.7673 20040TIP3 H216695 2.884 10.369 2.560 -0.2757 -0.3131 1.8985 20041TIP3 OH216696 3.100 10.294 13.213 -0.2665 0.0233 0.5538 20041TIP3 H116697 3.124 10.299 13.120 -1.3355 -1.8869 0.1368 20041TIP3 H216698 3.160 10.355 13.256 1.0228 0.1042 -1.2427 20042TIP3 OH216699 11.536 3.016 10.597 -0.1198 -0.3416 -0.4284 20042TIP3 H116700 11.626 3.021 10.629 0.0325 -1.9430 -0.5269 20042TIP3 H216701 11.483 3.011 10.677 -0.1686 0.8458 -0.3645 20043TIP3 OH216702 3.351 8.822 8.950 0.5774 -0.0187 -0.4885 20043TIP3 H116703 3.430 8.792 8.905 0.9075 1.1204 -0.7164 20043TIP3 H216704 3.331 8.906 8.908 -2.4676 -1.5428 -2.5105 20044TIP3 OH216705 3.260 8.485 4.523 -0.0348 -0.3768 0.4878 20044TIP3 H116706 3.300 8.572 4.514 -1.8977 0.4647 -0.1000 20044TIP3 H216707 3.181 8.501 4.575 -1.7359 -1.2713 -1.7006 20045TIP3 OH216708 6.030 2.930 1.629 -0.2898 -0.0403 0.3780 20045TIP3 H116709 5.995 2.980 1.702 0.5380 0.9332 0.1399 20045TIP3 H216710 6.042 2.994 1.559 -2.2017 -1.1439 -1.0786 20046TIP3 OH216711 3.829 4.590 1.767 0.7319 0.6642 0.2384 20046TIP3 H116712 3.918 4.613 1.792 1.1230 0.5464 -0.9796 20046TIP3 H216713 3.774 4.650 1.817 1.3727 -0.3767 2.3120 20047TIP3 OH216714 0.077 5.784 10.558 -0.0411 -0.2555 0.4891 20047TIP3 H116715 0.061 5.694 10.531 0.2846 -0.8292 2.1208 20047TIP3 H216716 0.013 5.835 10.508 0.2892 -1.2646 -1.0562 20048TIP3 OH216717 3.690 8.765 10.733 -0.1629 -0.1639 0.7796 20048TIP3 H116718 3.704 8.834 10.798 -1.5631 -0.7332 1.7547 20048TIP3 H216719 3.762 8.775 10.671 -0.3430 2.1864 0.8587 20049TIP3 OH216720 0.060 7.319 13.028 0.3232 -0.1296 0.4750 20049TIP3 H116721 0.041 7.410 13.004 -1.4941 -0.7272 -0.5859 20049TIP3 H216722 0.144 7.323 13.073 0.9462 1.8950 -0.7307 20050TIP3 OH216723 2.931 11.199 1.559 0.1246 -0.4721 -0.4423 20050TIP3 H116724 2.839 11.223 1.570 -0.4463 -1.6176 -2.2485 20050TIP3 H216725 2.931 11.103 1.562 1.2474 -0.4859 -0.5298 20051TIP3 OH216726 11.125 5.869 8.233 0.2953 0.1777 -0.2909 20051TIP3 H116727 11.041 5.915 8.224 -0.0831 0.1452 2.1628 20051TIP3 H216728 11.104 5.777 8.220 0.2912 0.3085 -1.2861 20052TIP3 OH216729 2.066 10.301 0.104 -0.2646 0.3381 0.2929 20052TIP3 H116730 2.105 10.240 0.041 -1.0980 0.8298 -0.7337 20052TIP3 H216731 1.975 10.310 0.075 -0.8676 0.0684 1.9750 20053TIP3 OH216732 4.496 3.240 10.836 -0.0628 -0.1651 -0.2496 20053TIP3 H116733 4.590 3.249 10.848 0.2938 -1.5393 -1.6527 20053TIP3 H216734 4.478 3.148 10.859 -1.4380 0.5577 1.9647 20054TIP3 OH216735 5.338 3.201 11.061 -0.2202 0.2291 0.3297 20054TIP3 H116736 5.425 3.235 11.040 -0.6338 0.6365 -0.8355 20054TIP3 H216737 5.339 3.111 11.027 -0.2217 0.2071 0.3891 20055TIP3 OH216738 0.080 0.272 13.431 -0.7217 0.1898 0.0173 20055TIP3 H116739 0.140 0.315 13.370 0.7304 0.8800 1.8438 20055TIP3 H216740 0.072 0.182 13.397 2.0300 -0.1867 0.1439 20056TIP3 OH216741 3.996 10.026 9.913 -0.0735 -0.1313 0.4614 20056TIP3 H116742 4.067 9.975 9.874 0.5950 2.0076 -1.2911 20056TIP3 H216743 4.022 10.038 10.004 0.9977 -0.7271 0.2550 20057TIP3 OH216744 4.255 6.885 0.213 0.5925 0.2591 0.1501 20057TIP3 H116745 4.328 6.935 0.251 0.9385 0.3703 -0.6392 20057TIP3 H216746 4.293 6.798 0.195 -0.0398 -0.3555 1.6349 20058TIP3 OH216747 11.182 7.448 11.396 0.0064 0.2296 -0.4280 20058TIP3 H116748 11.214 7.378 11.339 -2.6542 -0.1445 -1.6345 20058TIP3 H216749 11.178 7.525 11.339 -0.3217 0.4845 -0.0606 20059TIP3 OH216750 8.150 4.939 3.503 0.2070 0.0518 -0.5330 20059TIP3 H116751 8.204 4.948 3.582 0.0646 -0.5570 -0.3586 20059TIP3 H216752 8.187 4.863 3.459 -0.2502 -0.1157 -0.6248 20060TIP3 OH216753 10.443 4.705 0.403 -0.0846 0.0733 0.2527 20060TIP3 H116754 10.383 4.697 0.329 -1.4751 0.5422 1.3043 20060TIP3 H216755 10.414 4.639 0.466 1.1144 -0.3549 0.3846 20061TIP3 OH216756 1.295 0.426 1.418 0.4439 -0.2603 0.4685 20061TIP3 H116757 1.294 0.347 1.471 -0.4322 0.6012 1.8242 20061TIP3 H216758 1.345 0.489 1.470 1.4817 -0.0056 -0.7669 20062TIP3 OH216759 5.961 0.575 11.565 -0.0691 0.4350 0.1809 20062TIP3 H116760 5.897 0.577 11.493 1.0625 0.3646 -0.8582 20062TIP3 H216761 6.020 0.503 11.543 -1.8722 -2.2330 3.1821 20063TIP3 OH216762 0.387 5.327 1.743 0.1593 -0.9093 0.2030 20063TIP3 H116763 0.466 5.344 1.793 0.8192 -0.0994 -1.0525 20063TIP3 H216764 0.343 5.256 1.790 1.5219 -1.2343 1.0380 20064TIP3 OH216765 1.624 0.379 10.803 -0.2379 0.2704 0.4373 20064TIP3 H116766 1.638 0.473 10.811 1.9215 -0.0652 1.3875 20064TIP3 H216767 1.662 0.357 10.718 1.3644 -0.0368 1.2011 20065TIP3 OH216768 2.801 5.150 11.857 0.2300 -0.4479 -0.1417 20065TIP3 H116769 2.708 5.130 11.869 -0.3838 3.0749 2.3556 20065TIP3 H216770 2.802 5.240 11.827 2.8722 -0.1219 0.7355 20066TIP3 OH216771 10.500 7.262 10.647 0.0297 0.1257 -0.7682 20066TIP3 H116772 10.428 7.268 10.584 -0.2200 -0.8622 -0.5916 20066TIP3 H216773 10.568 7.213 10.601 -0.5402 -1.5010 0.0482 20067TIP3 OH216774 2.718 7.248 1.515 -0.0677 0.0169 -0.1034 20067TIP3 H116775 2.775 7.304 1.567 -0.4477 0.5789 -0.2807 20067TIP3 H216776 2.639 7.238 1.568 0.3655 -1.1435 0.3481 20068TIP3 OH216777 1.879 5.767 2.301 -0.5496 0.2731 0.3836 20068TIP3 H116778 1.922 5.729 2.225 1.2435 0.4841 1.2319 20068TIP3 H216779 1.844 5.850 2.270 -0.1412 0.2010 -0.2942 20069TIP3 OH216780 9.489 9.243 0.407 0.0172 0.2284 -0.0079 20069TIP3 H116781 9.492 9.339 0.416 0.6327 0.2420 -0.3050 20069TIP3 H216782 9.430 9.215 0.476 -2.2780 1.0234 -1.5063 20070TIP3 OH216783 7.092 11.211 9.765 0.1205 0.4924 0.0123 20070TIP3 H116784 7.009 11.238 9.727 -0.8366 -0.3090 1.4475 20070TIP3 H216785 7.157 11.231 9.697 -1.6198 -2.5768 -2.8251 20071TIP3 OH216786 8.644 7.014 4.452 0.1612 -0.2086 0.3075 20071TIP3 H116787 8.662 7.108 4.464 1.2856 -0.2452 -0.8868 20071TIP3 H216788 8.620 6.984 4.540 -0.0177 1.1490 0.7626 20072TIP3 OH216789 3.075 11.135 9.439 0.1217 0.0273 0.4457 20072TIP3 H116790 3.127 11.204 9.399 -0.8715 0.8440 0.5201 20072TIP3 H216791 3.073 11.065 9.373 -1.4990 1.3452 -1.0168 20073TIP3 OH216792 9.969 2.707 9.315 -0.3386 -0.4801 -0.3770 20073TIP3 H116793 10.002 2.654 9.242 0.5650 -0.6999 0.1661 20073TIP3 H216794 9.988 2.797 9.289 0.3255 -0.5786 -0.2654 20074TIP3 OH216795 7.056 4.884 12.150 0.0921 1.0206 0.4608 20074TIP3 H116796 7.019 4.796 12.158 -0.9143 1.4017 0.1166 20074TIP3 H216797 7.072 4.912 12.241 1.3996 0.1003 0.5461 20075TIP3 OH216798 10.983 3.823 10.100 -0.2999 0.0604 0.0720 20075TIP3 H116799 11.078 3.828 10.104 -0.1670 0.5550 -2.3906 20075TIP3 H216800 10.963 3.731 10.116 0.5040 0.0607 1.2457 20076TIP3 OH216801 9.939 4.676 11.048 -0.5373 0.6210 0.4971 20076TIP3 H116802 9.938 4.632 10.963 2.0074 0.6300 0.4007 20076TIP3 H216803 9.935 4.604 11.111 -0.4123 0.4920 0.3599 20077TIP3 OH216804 3.878 11.188 2.424 0.3190 0.0869 0.4068 20077TIP3 H116805 3.885 11.283 2.433 -1.5684 0.1976 1.3700 20077TIP3 H216806 3.967 11.158 2.410 0.8542 2.0809 -0.8757 20078TIP3 OH216807 1.522 5.040 4.548 0.1757 0.2253 -0.3949 20078TIP3 H116808 1.428 5.021 4.553 -0.1286 1.2667 -1.4078 20078TIP3 H216809 1.550 5.047 4.639 -0.5484 -0.8622 -0.0615 20079TIP3 OH216810 11.078 6.678 2.760 0.5725 0.0193 0.7955 20079TIP3 H116811 11.140 6.736 2.804 0.7648 0.8540 -0.5133 20079TIP3 H216812 10.996 6.692 2.805 0.1853 2.6718 -0.5151 20080TIP3 OH216813 4.923 7.895 9.712 -0.0634 -0.2878 0.2532 20080TIP3 H116814 4.833 7.864 9.723 -0.3451 1.1947 2.5959 20080TIP3 H216815 4.925 7.980 9.754 2.2910 0.0398 -0.3711 20081TIP3 OH216816 1.628 11.526 10.052 -0.2312 0.1166 0.1123 20081TIP3 H116817 1.601 11.552 9.965 -0.5011 1.4541 0.5691 20081TIP3 H216818 1.634 11.430 10.049 1.4903 0.2176 -1.8650 20082TIP3 OH216819 5.740 7.383 10.991 -0.4762 0.2917 -0.5679 20082TIP3 H116820 5.828 7.354 10.966 -0.0200 -1.2015 2.3237 20082TIP3 H216821 5.755 7.461 11.044 -0.9678 0.4621 -0.6763 20083TIP3 OH216822 2.163 8.235 1.512 0.3969 0.0133 -0.8180 20083TIP3 H116823 2.238 8.278 1.470 1.3999 -1.6256 -0.7941 20083TIP3 H216824 2.124 8.303 1.566 1.8824 0.9186 -0.8297 20084TIP3 OH216825 5.748 6.790 0.678 0.0808 0.0132 0.0317 20084TIP3 H116826 5.655 6.771 0.664 0.1071 0.3355 -0.6215 20084TIP3 H216827 5.757 6.797 0.773 -0.5782 0.0576 0.0958 20085TIP3 OH216828 8.416 6.091 3.475 0.3562 0.1931 -0.0599 20085TIP3 H116829 8.436 6.182 3.495 0.1511 -0.0415 1.3043 20085TIP3 H216830 8.402 6.050 3.560 0.3989 -1.1063 -0.6495 20086TIP3 OH216831 1.456 7.447 10.357 -0.0994 -0.1890 0.5517 20086TIP3 H116832 1.414 7.528 10.385 1.4413 1.8117 -2.3236 20086TIP3 H216833 1.395 7.408 10.295 0.6616 0.8927 -0.9664 20087TIP3 OH216834 4.278 3.505 2.485 -0.2195 -0.0820 -0.7611 20087TIP3 H116835 4.192 3.493 2.445 -0.0005 -0.7787 -1.0613 20087TIP3 H216836 4.329 3.551 2.418 -0.5911 1.0721 -0.2581 20088TIP3 OH216837 7.952 4.134 4.695 -0.4422 -0.4030 -0.0532 20088TIP3 H116838 7.902 4.206 4.657 1.2435 1.4220 0.9724 20088TIP3 H216839 7.930 4.136 4.789 -0.8582 -1.6833 -0.0930 20089TIP3 OH216840 10.285 4.476 0.455 0.1181 -0.7444 0.2297 20089TIP3 H116841 10.260 4.397 0.502 2.6049 -2.3868 -1.0299 20089TIP3 H216842 10.250 4.465 0.367 2.1654 -1.4588 -0.5397 20090TIP3 OH216843 2.346 8.523 13.335 -0.2269 -0.7706 0.1487 20090TIP3 H116844 2.326 8.462 13.406 -1.3857 -0.2990 0.2481 20090TIP3 H216845 2.266 8.575 13.324 0.4857 0.2507 -0.4182 20091TIP3 OH216846 1.307 3.193 1.224 0.5561 0.2684 0.5621 20091TIP3 H116847 1.358 3.236 1.156 -1.6835 0.6383 -0.9755 20091TIP3 H216848 1.238 3.146 1.177 0.6805 -1.9542 2.4213 20092TIP3 OH216849 3.824 1.283 2.426 -0.3561 -0.5576 -0.2142 20092TIP3 H116850 3.762 1.232 2.477 -2.2849 -0.2743 -2.1195 20092TIP3 H216851 3.804 1.375 2.446 1.0380 -0.4533 0.8769 20093TIP3 OH216852 2.611 10.523 3.289 -0.0817 -0.0718 0.4736 20093TIP3 H116853 2.679 10.501 3.353 -0.8670 -0.7940 1.0762 20093TIP3 H216854 2.543 10.456 3.301 -0.7165 0.3939 -0.3983 20094TIP3 OH216855 10.927 5.880 10.453 -0.0690 -0.4502 -0.4483 20094TIP3 H116856 10.862 5.816 10.425 -1.2023 0.6495 -0.4139 20094TIP3 H216857 10.901 5.961 10.409 -0.1546 0.6021 1.4466 20095TIP3 OH216858 5.945 5.264 4.526 -0.3121 -0.2245 0.3455 20095TIP3 H116859 5.904 5.212 4.594 0.1932 -0.9669 0.1055 20095TIP3 H216860 6.019 5.210 4.497 0.9867 1.1712 0.9508 20096TIP3 OH216861 9.655 3.384 9.523 -0.1657 -0.3690 0.3533 20096TIP3 H116862 9.746 3.392 9.496 0.1548 -1.4858 1.0124 20096TIP3 H216863 9.609 3.354 9.444 -0.2715 1.6832 -0.4010 20097TIP3 OH216864 0.421 2.938 2.823 -0.2979 -0.0742 0.7054 20097TIP3 H116865 0.491 2.942 2.888 0.1485 1.6740 0.1736 20097TIP3 H216866 0.429 2.851 2.784 1.4879 0.0263 0.7646 20098TIP3 OH216867 2.567 10.614 1.613 -0.3442 -0.0321 0.1529 20098TIP3 H116868 2.552 10.587 1.523 1.7271 1.1296 -0.5976 20098TIP3 H216869 2.585 10.533 1.660 0.3314 -0.4844 -0.8604 20099TIP3 OH216870 10.038 3.803 8.750 0.1646 -0.2632 -0.2230 20099TIP3 H116871 10.012 3.850 8.670 0.0581 1.1304 0.6005 20099TIP3 H216872 10.018 3.864 8.821 2.7390 -0.3810 0.6983 20100TIP3 OH216873 11.466 0.543 11.229 0.0024 -0.3018 -0.1566 20100TIP3 H116874 11.537 0.495 11.188 -0.3201 -0.1738 -0.8679 20100TIP3 H216875 11.440 0.608 11.165 0.6315 1.0563 0.9030 20101TIP3 OH216876 5.453 9.297 4.725 -0.1894 -0.5392 0.2002 20101TIP3 H116877 5.515 9.291 4.798 1.6797 2.5160 -0.9812 20101TIP3 H216878 5.500 9.260 4.650 -0.8378 -0.6518 -0.1564 20102TIP3 OH216879 11.562 11.256 3.562 -0.3482 0.1389 -0.5511 20102TIP3 H116880 11.589 11.347 3.572 -1.4865 0.4328 0.0783 20102TIP3 H216881 11.468 11.261 3.546 -0.3570 -0.9139 -0.8842 20103TIP3 OH216882 9.695 2.068 3.267 0.2346 -0.2935 -0.1604 20103TIP3 H116883 9.659 1.980 3.262 0.3262 -0.2796 -1.7820 20103TIP3 H216884 9.718 2.080 3.359 2.8559 -3.0319 -0.3241 20104TIP3 OH216885 3.546 5.309 0.219 0.1627 0.2624 0.4761 20104TIP3 H116886 3.587 5.281 0.137 -0.8550 -2.5382 0.8115 20104TIP3 H216887 3.475 5.366 0.191 0.5122 0.2364 -0.5211 20105TIP3 OH216888 5.681 6.253 4.632 -0.5762 -0.2597 0.5613 20105TIP3 H116889 5.753 6.314 4.619 -0.7663 -0.2210 -0.3805 20105TIP3 H216890 5.724 6.168 4.642 -0.3771 -0.1659 0.5169 20106TIP3 OH216891 7.177 8.138 8.601 0.3267 -0.5940 1.1451 20106TIP3 H116892 7.184 8.113 8.693 1.0380 -0.8166 1.0379 20106TIP3 H216893 7.268 8.157 8.575 0.2066 -1.1097 0.3277 20107TIP3 OH216894 2.851 9.727 11.223 0.2853 -0.2670 0.6373 20107TIP3 H116895 2.796 9.696 11.294 1.5936 -0.3813 1.6344 20107TIP3 H216896 2.845 9.659 11.156 0.0175 -0.7555 1.1513 20108TIP3 OH216897 11.273 2.619 13.176 -0.2839 0.4815 -0.6149 20108TIP3 H116898 11.320 2.553 13.227 -1.1626 0.4851 0.2429 20108TIP3 H216899 11.341 2.664 13.126 0.3371 -1.0609 -1.2222 20109TIP3 OH216900 3.510 0.898 9.474 -0.6490 0.1250 0.2710 20109TIP3 H116901 3.542 0.988 9.472 -1.5655 0.4676 0.3535 20109TIP3 H216902 3.425 0.902 9.430 -1.5025 -0.3559 1.8021 20110TIP3 OH216903 10.131 7.424 8.988 0.2518 -0.1661 -0.3525 20110TIP3 H116904 10.118 7.410 9.082 -1.3489 -0.6072 -0.6161 20110TIP3 H216905 10.226 7.432 8.978 0.4072 0.5119 1.3790 20111TIP3 OH216906 3.899 9.141 8.612 0.3078 0.0190 -0.3641 20111TIP3 H116907 3.941 9.225 8.593 0.8724 -0.1531 0.0890 20111TIP3 H216908 3.971 9.083 8.636 0.1750 -1.1284 -2.4413 20112TIP3 OH216909 7.991 1.279 2.146 0.1769 0.1030 -0.3425 20112TIP3 H116910 7.898 1.303 2.148 0.6537 2.0956 -0.1256 20112TIP3 H216911 7.997 1.202 2.203 -1.0075 1.3693 1.6365 20113TIP3 OH216912 3.895 6.702 12.868 0.4647 -0.1162 0.1741 20113TIP3 H116913 3.962 6.767 12.890 1.2078 -1.2642 1.4834 20113TIP3 H216914 3.905 6.687 12.775 1.5242 0.2953 0.2092 20114TIP3 OH216915 4.028 6.428 10.017 0.0902 0.2007 0.0619 20114TIP3 H116916 4.038 6.485 9.940 0.6145 -1.5294 -1.2048 20114TIP3 H216917 3.933 6.424 10.030 -0.2422 -1.5128 -2.1736 20115TIP3 OH216918 8.383 0.998 13.008 0.1997 0.2304 0.5958 20115TIP3 H116919 8.333 1.031 13.082 0.9388 1.8456 0.4121 20115TIP3 H216920 8.458 1.057 13.001 -1.2771 1.9992 -3.1719 20116TIP3 OH216921 10.846 9.496 1.541 -0.2634 -0.2243 -0.0786 20116TIP3 H116922 10.751 9.509 1.544 -0.2621 -0.3766 0.7003 20116TIP3 H216923 10.882 9.585 1.540 -0.3892 -0.1526 0.7929 20117TIP3 OH216924 1.821 5.823 9.264 -0.1636 -0.7020 0.3137 20117TIP3 H116925 1.764 5.892 9.296 1.2851 0.1408 1.1705 20117TIP3 H216926 1.782 5.742 9.298 -1.2184 -0.2091 0.2955 20118TIP3 OH216927 3.992 8.310 12.411 -0.6540 -0.1792 -0.1745 20118TIP3 H116928 3.947 8.277 12.488 -1.8491 1.8619 0.0656 20118TIP3 H216929 4.085 8.299 12.430 -0.8224 2.0504 2.4739 20119TIP3 OH216930 1.349 1.723 3.702 0.0369 -0.2540 0.0480 20119TIP3 H116931 1.426 1.667 3.708 2.4762 3.0076 3.3487 20119TIP3 H216932 1.356 1.766 3.617 1.1381 -0.9405 -0.2138 20120TIP3 OH216933 2.948 0.200 10.488 -0.2386 -0.1513 0.0540 20120TIP3 H116934 2.960 0.145 10.411 -2.4499 0.0090 -0.4719 20120TIP3 H216935 2.947 0.138 10.561 0.1741 -0.4736 -0.2024 20121TIP3 OH216936 1.572 0.134 10.533 0.7626 0.1317 0.1142 20121TIP3 H116937 1.644 0.196 10.526 1.0709 -0.3742 -1.7659 20121TIP3 H216938 1.562 0.099 10.444 -2.5566 0.9996 0.0441 20122TIP3 OH216939 0.235 4.868 8.963 0.2995 0.1199 0.2047 20122TIP3 H116940 0.171 4.799 8.947 0.6643 0.0545 -1.1069 20122TIP3 H216941 0.182 4.945 8.983 -0.1285 -0.3513 0.9208 20123TIP3 OH216942 8.784 0.646 1.240 0.2074 -0.3498 0.2106 20123TIP3 H116943 8.795 0.551 1.226 1.6475 -0.2310 0.4428 20123TIP3 H216944 8.709 0.669 1.186 1.0430 -1.2866 -1.4225 20124TIP3 OH216945 1.233 10.231 9.388 -0.2558 0.4854 -0.3908 20124TIP3 H116946 1.176 10.235 9.312 -0.5270 0.1622 -0.2044 20124TIP3 H216947 1.261 10.322 9.402 -0.2844 0.5602 -0.8099 20125TIP3 OH216948 0.012 2.316 11.011 -0.0501 0.7420 -0.8372 20125TIP3 H116949 0.069 2.326 10.935 1.5347 2.0672 0.4255 20125TIP3 H216950 -0.018 2.405 11.030 -2.1966 0.1470 -1.1409 20126TIP3 OH216951 1.251 5.619 13.026 0.1649 -0.9327 -0.7867 20126TIP3 H116952 1.224 5.711 13.017 0.0961 -0.9299 -0.5723 20126TIP3 H216953 1.274 5.610 13.119 -0.7525 -1.3737 -0.5922 20127TIP3 OH216954 5.068 3.106 2.640 -0.0404 -0.5016 -0.3877 20127TIP3 H116955 5.136 3.037 2.639 -0.1130 -0.5749 -0.3005 20127TIP3 H216956 4.987 3.059 2.623 -0.2741 -0.6437 0.9637 20128TIP3 OH216957 8.615 7.967 3.853 0.3123 -0.4874 -0.7809 20128TIP3 H116958 8.666 8.048 3.843 -0.3173 -0.2169 -1.9395 20128TIP3 H216959 8.674 7.899 3.820 0.7422 -0.4765 -0.0552 20129TIP3 OH216960 10.989 3.904 13.482 0.1500 -0.3967 0.4238 20129TIP3 H116961 10.962 3.898 13.391 1.2531 -0.7341 0.1074 20129TIP3 H216962 11.040 3.825 13.498 -1.8947 -1.5085 2.0106 20130TIP3 OH216963 4.119 0.664 10.249 -0.8228 -0.9439 0.3809 20130TIP3 H116964 4.121 0.759 10.254 -2.6055 -0.8039 -0.7577 20130TIP3 H216965 4.166 0.635 10.327 1.4666 0.8354 -0.2393 20131TIP3 OH216966 3.858 0.564 2.187 0.2813 0.0169 0.2288 20131TIP3 H116967 3.817 0.637 2.141 -2.2191 -1.3264 0.1466 20131TIP3 H216968 3.930 0.537 2.130 -0.9794 0.2025 -1.5326 20132TIP3 OH216969 11.114 2.895 3.765 -0.1025 -0.2661 0.2077 20132TIP3 H116970 11.096 2.875 3.673 1.8257 -0.7588 -0.1117 20132TIP3 H216971 11.085 2.817 3.812 1.9173 -1.4607 -0.3952 20133TIP3 OH216972 2.706 7.350 8.706 0.1917 -0.2517 -0.3960 20133TIP3 H116973 2.629 7.304 8.672 -1.0406 0.6030 1.1269 20133TIP3 H216974 2.744 7.393 8.629 0.3995 -2.3417 -1.5460 20134TIP3 OH216975 7.671 8.637 12.771 -0.0482 -0.0992 0.3843 20134TIP3 H116976 7.743 8.693 12.741 -0.2392 -0.1976 -0.2581 20134TIP3 H216977 7.666 8.654 12.865 -0.2343 1.1060 0.1645 20135TIP3 OH216978 2.344 10.282 4.004 0.2059 -0.1564 0.2481 20135TIP3 H116979 2.385 10.367 4.020 -2.5995 1.2425 0.5399 20135TIP3 H216980 2.254 10.303 3.979 -0.2300 -3.0141 -0.9475 20136TIP3 OH216981 8.540 6.064 13.197 -0.0318 0.3269 0.1242 20136TIP3 H116982 8.480 6.024 13.260 0.1614 2.1756 1.5712 20136TIP3 H216983 8.621 6.014 13.206 -0.7828 -1.0851 -0.5942 20137TIP3 OH216984 6.889 10.942 1.769 0.2121 -0.3854 -0.3356 20137TIP3 H116985 6.937 10.861 1.787 -0.5412 -0.7165 0.2473 20137TIP3 H216986 6.852 10.967 1.853 1.1326 1.0468 -0.3339 20138TIP3 OH216987 11.118 4.199 3.727 -0.6835 -0.0421 -0.1541 20138TIP3 H116988 11.155 4.258 3.793 -0.7477 1.9823 -1.8089 20138TIP3 H216989 11.192 4.178 3.670 -1.1853 0.6861 -1.1170 20139TIP3 OH216990 6.738 1.118 1.372 0.2405 -0.3766 0.4606 20139TIP3 H116991 6.689 1.046 1.413 -1.2050 -0.5442 -1.4286 20139TIP3 H216992 6.687 1.196 1.392 -0.3171 -0.4213 -0.6813 20140TIP3 OH216993 2.776 7.458 3.752 -0.3301 0.4478 -0.4901 20140TIP3 H116994 2.755 7.508 3.830 0.3291 -0.9094 0.5904 20140TIP3 H216995 2.797 7.524 3.686 0.3608 1.6068 0.8383 20141TIP3 OH216996 9.695 5.787 2.888 0.1870 -0.2191 0.1446 20141TIP3 H116997 9.696 5.692 2.880 -0.3049 -0.2650 0.5824 20141TIP3 H216998 9.730 5.805 2.975 1.8948 0.0913 -0.5720 20142TIP3 OH216999 0.163 2.991 8.747 0.4095 -0.1586 -0.0875 20142TIP3 H117000 0.076 2.957 8.770 -0.6574 1.7332 -0.9990 20142TIP3 H217001 0.159 3.002 8.652 1.4515 0.4732 -0.0655 20143TIP3 OH217002 7.526 4.450 2.142 -0.6820 -0.0947 -0.4906 20143TIP3 H117003 7.589 4.411 2.082 -0.7774 1.0346 -1.3691 20143TIP3 H217004 7.578 4.510 2.196 -0.9667 0.8041 -1.1852 20144TIP3 OH217005 5.028 5.060 10.769 0.1823 0.6318 -0.1826 20144TIP3 H117006 4.972 4.983 10.757 1.2457 -0.1238 -0.3919 20144TIP3 H217007 5.065 5.049 10.857 1.5839 0.0418 -0.8133 20145TIP3 OH217008 10.619 10.081 13.004 -0.3479 -0.4823 -0.1732 20145TIP3 H117009 10.679 10.134 13.057 0.2404 -3.8237 2.9052 20145TIP3 H217010 10.533 10.120 13.019 -0.0186 -0.5904 2.4371 20146TIP3 OH217011 4.166 3.883 1.472 -0.4149 -0.5017 -0.0452 20146TIP3 H117012 4.167 3.844 1.385 0.8433 -1.5838 0.4290 20146TIP3 H217013 4.093 3.840 1.517 1.1252 -2.6375 0.5681 20147TIP3 OH217014 10.953 1.198 2.463 -0.2595 0.6167 -0.5500 20147TIP3 H117015 11.042 1.230 2.444 1.1055 -2.7286 -0.4624 20147TIP3 H217016 10.941 1.215 2.556 0.3806 0.9122 -0.5125 20148TIP3 OH217017 9.790 10.487 9.830 -0.0401 0.0007 0.0915 20148TIP3 H117018 9.806 10.519 9.742 1.0729 2.8103 1.2037 20148TIP3 H217019 9.877 10.476 9.868 -0.5068 0.4114 1.3434 20149TIP3 OH217020 0.187 1.620 10.167 -0.5703 -0.0207 0.1309 20149TIP3 H117021 0.228 1.534 10.179 -0.4384 -0.0070 -0.2070 20149TIP3 H217022 0.153 1.618 10.077 -0.5719 0.2773 0.1244 20150TIP3 OH217023 3.360 7.250 9.123 -0.0434 0.0899 0.5265 20150TIP3 H117024 3.364 7.200 9.041 0.1139 0.2293 0.4493 20150TIP3 H217025 3.283 7.306 9.113 -1.3673 -1.4761 1.3758 20151TIP3 OH217026 6.298 3.965 3.805 -0.1712 0.3005 0.3526 20151TIP3 H117027 6.350 3.886 3.793 -0.9957 -0.1195 -0.7095 20151TIP3 H217028 6.213 3.933 3.835 0.2582 1.0024 2.4384 20152TIP3 OH217029 6.977 0.765 12.011 0.4179 0.0055 0.6032 20152TIP3 H117030 6.991 0.758 12.106 1.7915 0.3940 0.4401 20152TIP3 H217031 6.949 0.855 11.998 -2.0231 -0.6408 0.8693 20153TIP3 OH217032 5.527 2.037 0.617 -0.4151 0.5658 -0.6162 20153TIP3 H117033 5.587 1.994 0.678 -0.6065 -0.8019 -1.3419 20153TIP3 H217034 5.554 2.128 0.617 -1.3589 0.9665 2.6385 20154TIP3 OH217035 1.059 3.629 2.623 0.1672 0.3872 0.0476 20154TIP3 H117036 1.063 3.536 2.603 -1.8120 0.0632 0.8352 20154TIP3 H217037 1.008 3.633 2.704 -1.9851 2.2494 -1.2688 20155TIP3 OH217038 2.397 2.458 1.663 -0.5532 0.2645 -0.2641 20155TIP3 H117039 2.442 2.437 1.745 -0.7666 -2.9250 -0.8567 20155TIP3 H217040 2.314 2.497 1.691 -1.1825 -1.9159 1.1324 20156TIP3 OH217041 10.524 3.483 0.654 0.4073 -0.0219 -0.1955 20156TIP3 H117042 10.450 3.442 0.609 -0.0711 0.2104 0.3664 20156TIP3 H217043 10.509 3.577 0.644 0.3092 0.0328 0.4126 20157TIP3 OH217044 7.165 2.778 1.270 0.3460 0.4841 -0.9273 20157TIP3 H117045 7.147 2.741 1.357 -0.6641 -0.7614 -1.6331 20157TIP3 H217046 7.258 2.800 1.273 0.4319 0.0784 0.3315 20158TIP3 OH217047 0.863 2.253 10.511 -0.1689 0.1330 -0.0902 20158TIP3 H117048 0.902 2.336 10.540 -2.0403 -0.0214 3.2917 20158TIP3 H217049 0.927 2.187 10.537 -0.3390 0.2702 0.7163 20159TIP3 OH217050 2.650 8.364 12.892 -1.7179 -0.1677 -0.9290 20159TIP3 H117051 2.733 8.381 12.936 -2.5809 -0.9492 1.1392 20159TIP3 H217052 2.588 8.424 12.934 -2.2644 0.2813 -2.3124 20160TIP3 OH217053 4.887 8.582 11.483 -0.3661 -0.2944 0.2659 20160TIP3 H117054 4.856 8.670 11.502 0.3243 0.1095 -0.4318 20160TIP3 H217055 4.844 8.558 11.401 -0.1449 -0.3984 0.1795 20161TIP3 OH217056 3.165 4.324 0.026 0.4222 -0.3136 -0.5330 20161TIP3 H117057 3.234 4.379 -0.012 0.7066 1.5625 2.4063 20161TIP3 H217058 3.203 4.291 0.107 -2.2207 1.2697 1.5017 20162TIP3 OH217059 0.539 2.905 10.801 -0.0908 0.2698 -0.2348 20162TIP3 H117060 0.468 2.918 10.864 -0.6617 1.6730 -1.1062 20162TIP3 H217061 0.532 2.813 10.775 -0.5623 -0.0217 0.8904 20163TIP3 OH217062 7.248 1.689 12.978 -0.3754 -0.1201 0.0689 20163TIP3 H117063 7.216 1.608 12.939 1.3730 -0.5631 -0.5288 20163TIP3 H217064 7.186 1.756 12.950 -0.4837 -0.8361 -1.4963 20164TIP3 OH217065 2.535 1.902 1.420 0.4646 -0.0686 -0.1829 20164TIP3 H117066 2.497 1.946 1.344 -1.2860 -1.3165 -0.1180 20164TIP3 H217067 2.483 1.934 1.494 -0.4319 -1.6785 -0.0629 20165TIP3 OH217068 1.054 4.450 0.128 0.2162 -0.3118 0.6161 20165TIP3 H117069 0.977 4.397 0.105 0.9880 -1.3816 0.4239 20165TIP3 H217070 1.085 4.412 0.210 -0.0433 0.7800 1.2440 20166TIP3 OH217071 9.437 10.268 13.497 -0.3717 -0.3830 -0.1565 20166TIP3 H117072 9.435 10.219 13.579 0.5476 1.3156 0.9459 20166TIP3 H217073 9.504 10.335 13.510 0.0917 -0.3064 -2.4669 20167TIP3 OH217074 4.508 10.311 11.351 -0.2968 0.3055 -0.4030 20167TIP3 H117075 4.509 10.240 11.414 -0.8228 1.5254 1.0461 20167TIP3 H217076 4.601 10.330 11.335 -0.1578 -0.7522 -0.8870 20168TIP3 OH217077 6.988 11.453 2.498 -0.2930 0.1294 -0.0026 20168TIP3 H117078 7.034 11.387 2.447 -0.8892 -0.1998 -0.1271 20168TIP3 H217079 6.965 11.408 2.579 -1.1853 0.0066 -0.3144 20169TIP3 OH217080 0.583 1.113 1.523 -0.0233 -0.6358 0.0138 20169TIP3 H117081 0.593 1.072 1.437 1.1283 0.5839 -0.4548 20169TIP3 H217082 0.593 1.040 1.585 1.9828 -1.1079 -0.8034 20170TIP3 OH217083 6.794 6.540 2.809 -0.1773 0.1772 0.6559 20170TIP3 H117084 6.775 6.630 2.833 -0.4262 0.3348 -0.1066 20170TIP3 H217085 6.868 6.545 2.749 0.8659 -0.2655 1.8774 20171TIP3 OH217086 10.811 0.372 4.419 -0.0055 -0.1947 0.1970 20171TIP3 H117087 10.828 0.457 4.458 -1.2591 0.6587 -0.9997 20171TIP3 H217088 10.745 0.332 4.477 1.1331 -0.7060 1.1777 20172TIP3 OH217089 2.541 9.878 1.283 0.2137 0.2446 -0.4960 20172TIP3 H117090 2.599 9.952 1.301 0.2005 0.2554 -0.4981 20172TIP3 H217091 2.588 9.824 1.220 0.2449 0.2253 -0.4561 20173TIP3 OH217092 2.526 5.576 0.863 -0.3591 0.1294 -0.2622 20173TIP3 H117093 2.534 5.482 0.879 0.4330 0.4303 1.2224 20173TIP3 H217094 2.603 5.599 0.811 -0.9650 -0.1605 -1.3241 20174TIP3 OH217095 10.812 4.150 1.079 0.5059 0.0611 -0.5922 20174TIP3 H117096 10.866 4.073 1.060 -0.2754 -0.0473 -2.6111 20174TIP3 H217097 10.733 4.137 1.026 -0.6655 1.1493 0.8161 20175TIP3 OH217098 9.774 2.654 11.441 0.3990 0.6209 0.0034 20175TIP3 H117099 9.705 2.635 11.505 0.7480 0.3538 0.2979 20175TIP3 H217100 9.837 2.584 11.451 -1.1190 -1.4209 -2.9508 20176TIP3 OH217101 9.228 7.592 2.720 -0.0953 0.4918 -0.0173 20176TIP3 H117102 9.166 7.535 2.676 1.1261 -1.1556 0.3126 20176TIP3 H217103 9.295 7.611 2.655 -0.1982 1.1242 0.0458 20177TIP3 OH217104 4.648 7.220 2.260 -0.8565 0.0293 0.0076 20177TIP3 H117105 4.619 7.143 2.212 -0.8303 -1.4080 2.1661 20177TIP3 H217106 4.744 7.217 2.254 -0.8886 0.4961 -0.7843 20178TIP3 OH217107 3.659 8.154 1.637 0.0964 0.2120 0.1332 20178TIP3 H117108 3.641 8.061 1.623 -1.0657 0.1180 1.8954 20178TIP3 H217109 3.584 8.200 1.600 -0.0692 0.3460 0.6319 20179TIP3 OH217110 8.364 1.241 4.874 0.9279 0.3573 -0.2053 20179TIP3 H117111 8.321 1.299 4.936 -0.4000 -1.2514 0.4662 20179TIP3 H217112 8.435 1.200 4.925 1.3079 0.7249 -0.4302 20180TIP3 OH217113 0.073 4.183 10.912 -0.7626 -0.6042 0.5710 20180TIP3 H117114 0.083 4.088 10.919 -0.1983 -0.5896 0.0520 20180TIP3 H217115 0.155 4.219 10.946 -0.0250 -0.3935 -1.3075 20181TIP3 OH217116 5.166 3.769 0.152 0.2051 0.2379 0.0457 20181TIP3 H117117 5.121 3.700 0.201 -0.2115 0.5206 0.0591 20181TIP3 H217118 5.154 3.745 0.060 1.6112 -0.6962 0.0704 20182TIP3 OH217119 6.953 2.300 13.513 -0.3370 0.1114 0.4540 20182TIP3 H117120 6.922 2.327 13.599 1.7907 -3.3449 2.5319 20182TIP3 H217121 7.048 2.306 13.518 -0.0974 -1.2034 -1.2345 20183TIP3 OH217122 0.496 4.263 11.722 0.2944 -0.0357 -0.0877 20183TIP3 H117123 0.431 4.216 11.670 -1.7372 1.4790 0.9310 20183TIP3 H217124 0.448 4.336 11.760 1.4101 -1.3508 4.4433 20184TIP3 OH217125 2.790 7.024 12.098 -0.0581 -0.3737 -0.2120 20184TIP3 H117126 2.742 7.004 12.178 0.3676 -2.9361 -0.5110 20184TIP3 H217127 2.796 7.119 12.097 -3.0665 -0.0621 1.0193 20185TIP3 OH217128 7.607 8.498 13.275 0.3170 0.2257 -0.0222 20185TIP3 H117129 7.687 8.449 13.288 2.0896 2.5409 -1.3811 20185TIP3 H217130 7.585 8.533 13.361 0.0844 -1.3304 0.5741 20186TIP3 OH217131 7.577 1.664 13.565 0.9689 -0.4615 -1.1009 20186TIP3 H117132 7.568 1.595 13.499 1.0454 -1.1824 -0.3757 20186TIP3 H217133 7.536 1.741 13.525 2.0487 -0.5404 -2.4707 20187TIP3 OH217134 2.243 3.296 3.190 0.2369 0.4121 0.2591 20187TIP3 H117135 2.199 3.236 3.129 3.4009 -0.4411 -1.3961 20187TIP3 H217136 2.236 3.381 3.147 0.0371 0.3288 0.1207 20188TIP3 OH217137 1.514 3.943 8.688 -0.1872 0.0739 -1.0576 20188TIP3 H117138 1.584 3.889 8.725 -2.9620 -3.0894 0.0910 20188TIP3 H217139 1.556 4.027 8.667 3.8098 -1.5339 -0.2968 20189TIP3 OH217140 0.578 6.441 1.899 -0.2433 0.5071 0.2561 20189TIP3 H117141 0.598 6.438 1.992 -0.1157 -0.0163 0.2151 20189TIP3 H217142 0.541 6.528 1.885 -1.1133 0.2723 0.9737 20190TIP3 OH217143 6.351 5.508 10.295 0.5269 0.5151 -0.2083 20190TIP3 H117144 6.353 5.574 10.364 -0.4884 0.5101 -0.1631 20190TIP3 H217145 6.258 5.496 10.275 0.8186 1.8693 -2.9060 20191TIP3 OH217146 8.193 8.046 2.925 0.1389 0.0331 0.0659 20191TIP3 H117147 8.153 7.967 2.888 0.8435 -0.7211 0.8784 20191TIP3 H217148 8.204 8.027 3.018 -1.2472 1.7487 0.6493 20192TIP3 OH217149 11.488 11.083 2.114 -0.0529 -0.1943 -0.0519 20192TIP3 H117150 11.530 11.120 2.192 0.9537 2.9797 -1.9151 20192TIP3 H217151 11.403 11.053 2.146 -0.2577 2.2664 2.1039 20193TIP3 OH217152 8.446 2.863 4.545 0.3415 0.4906 0.4774 20193TIP3 H117153 8.412 2.874 4.456 0.1969 0.7280 0.5591 20193TIP3 H217154 8.500 2.941 4.559 0.0162 0.6731 0.7498 20194TIP3 OH217155 1.387 10.518 8.901 -0.0976 0.3852 -0.3113 20194TIP3 H117156 1.437 10.595 8.927 1.0657 -0.2809 -0.5049 20194TIP3 H217157 1.453 10.455 8.871 -0.8956 -1.1847 1.0420 20195TIP3 OH217158 5.893 2.791 11.074 0.3454 -0.3821 -0.2209 20195TIP3 H117159 5.825 2.816 11.011 -0.2683 0.2714 0.6698 20195TIP3 H217160 5.919 2.873 11.115 0.5110 -0.8250 0.5929 20196TIP3 OH217161 2.491 1.233 3.169 -0.5653 0.0721 -1.2065 20196TIP3 H117162 2.434 1.271 3.235 0.5459 0.1568 -0.2607 20196TIP3 H217163 2.557 1.300 3.151 -1.0200 0.1727 -2.6527 20197TIP3 OH217164 0.992 6.001 13.312 0.1510 -0.4568 -0.0113 20197TIP3 H117165 0.955 6.032 13.395 -1.6076 -2.2837 -0.0380 20197TIP3 H217166 0.939 6.045 13.245 0.2683 -0.4984 -0.1313 20198TIP3 OH217167 7.365 4.179 13.311 0.1891 0.1132 0.2651 20198TIP3 H117168 7.352 4.128 13.231 1.7788 -0.1863 0.1657 20198TIP3 H217169 7.290 4.239 13.313 0.5244 0.7179 -1.9073 20199TIP3 OH217170 10.067 0.662 0.432 -0.5219 -0.2148 0.1062 20199TIP3 H117171 10.012 0.739 0.417 -1.7230 -0.8887 0.7903 20199TIP3 H217172 10.012 0.605 0.487 0.6316 -1.2140 0.2585 20200TIP3 OH217173 0.349 6.506 2.148 -0.3087 -0.5034 0.1837 20200TIP3 H117174 0.355 6.595 2.185 0.8164 -1.3253 2.1213 20200TIP3 H217175 0.293 6.516 2.071 1.7881 2.3648 -1.1598 20201TIP3 OH217176 4.843 2.061 1.020 -0.5176 -0.5643 -0.1924 20201TIP3 H117177 4.895 1.982 1.032 -2.7932 -2.4635 -1.8660 20201TIP3 H217178 4.855 2.083 0.927 0.1524 1.1690 0.2697 20202TIP3 OH217179 8.601 2.686 0.014 -0.1154 0.0807 0.5255 20202TIP3 H117180 8.559 2.735 -0.057 -1.5828 0.3541 1.5281 20202TIP3 H217181 8.532 2.629 0.048 0.4646 0.1595 1.9088 20203TIP3 OH217182 0.709 10.695 1.349 0.2767 0.0228 0.3692 20203TIP3 H117183 0.757 10.774 1.375 0.0650 0.2771 -0.0039 20203TIP3 H217184 0.760 10.660 1.275 0.2596 -0.0816 0.4065 20204TIP3 OH217185 8.456 2.835 11.621 0.0523 0.4440 -0.3617 20204TIP3 H117186 8.397 2.790 11.561 0.1483 -0.0744 -0.0760 20204TIP3 H217187 8.426 2.809 11.708 -1.4740 2.9093 -0.0544 20205TIP3 OH217188 2.137 4.965 4.992 0.3752 -0.0617 0.1776 20205TIP3 H117189 2.130 4.918 5.075 0.5837 -1.1181 -0.3797 20205TIP3 H217190 2.072 4.923 4.935 1.9290 -1.0292 -0.9422 20206TIP3 OH217191 8.332 8.253 13.535 0.5469 0.3414 0.0098 20206TIP3 H117192 8.352 8.167 13.573 -1.1469 0.0494 0.2838 20206TIP3 H217193 8.331 8.312 13.610 0.9018 0.4687 -0.0808 20207TIP3 OH217194 8.977 9.364 0.404 -0.2129 0.4198 -0.3892 20207TIP3 H117195 8.942 9.276 0.419 -0.9968 0.1272 -3.4205 20207TIP3 H217196 8.900 9.421 0.408 0.2525 1.0037 1.2649 20208TIP3 OH217197 9.688 9.172 3.634 0.2460 0.0590 -0.1989 20208TIP3 H117198 9.655 9.145 3.548 1.7643 -0.4551 -0.6556 20208TIP3 H217199 9.659 9.262 3.644 -0.5011 -0.0898 -0.9626 20209TIP3 OH217200 2.552 7.135 4.487 -0.4471 0.5872 0.4161 20209TIP3 H117201 2.609 7.211 4.474 -0.9466 1.0002 0.5937 20209TIP3 H217202 2.574 7.104 4.575 1.0212 -0.5761 -0.3045 20210TIP3 OH217203 5.344 7.181 13.251 -0.0727 -0.1427 0.0443 20210TIP3 H117204 5.258 7.190 13.292 -0.0813 1.3246 -0.2248 20210TIP3 H217205 5.404 7.162 13.323 -0.2388 1.4293 0.6326 20211TIP3 OH217206 2.343 3.937 13.139 -0.1788 0.0659 -0.3292 20211TIP3 H117207 2.433 3.951 13.169 -0.1260 -2.0023 0.6850 20211TIP3 H217208 2.294 4.010 13.176 1.1683 1.7183 -1.6135 20212TIP3 OH217209 0.390 6.918 9.660 0.0073 -0.2125 0.3625 20212TIP3 H117210 0.313 6.894 9.710 1.8391 -2.0018 2.5252 20212TIP3 H217211 0.408 6.841 9.606 0.2371 0.2349 -0.2073 20213TIP3 OH217212 2.389 5.995 2.911 -0.1634 -0.3241 0.1107 20213TIP3 H117213 2.393 5.993 2.816 -3.3383 2.2327 -0.2598 20213TIP3 H217214 2.295 5.999 2.931 0.4125 2.6005 3.0975 20214TIP3 OH217215 0.485 5.443 9.097 -0.0576 0.7307 -0.2329 20214TIP3 H117216 0.458 5.528 9.060 1.6389 1.0975 -0.6846 20214TIP3 H217217 0.580 5.447 9.100 0.1833 -1.7891 -1.8256 20215TIP3 OH217218 9.055 2.599 11.935 -0.1734 -0.1636 -0.2983 20215TIP3 H117219 9.041 2.546 11.857 -1.5162 0.1000 -0.2602 20215TIP3 H217220 9.006 2.680 11.918 -1.3311 -0.5041 1.2038 20216TIP3 OH217221 10.713 0.812 0.709 0.0819 0.2095 0.2462 20216TIP3 H117222 10.703 0.907 0.709 0.3560 0.2403 0.5374 20216TIP3 H217223 10.716 0.788 0.617 0.9188 0.5773 0.1713 20217TIP3 OH217224 2.971 4.746 11.217 0.0885 0.6048 -0.6240 20217TIP3 H117225 3.057 4.773 11.250 -0.3688 0.9477 0.2899 20217TIP3 H217226 2.986 4.732 11.123 0.6952 2.6336 -0.8786 20218TIP3 OH217227 4.843 3.441 3.932 0.1403 0.1077 -0.1032 20218TIP3 H117228 4.793 3.473 4.007 0.2941 1.6955 -0.6446 20218TIP3 H217229 4.816 3.497 3.859 1.3944 -0.1711 -0.8164 20219TIP3 OH217230 0.895 9.465 1.260 -0.1714 0.2793 -0.7673 20219TIP3 H117231 0.943 9.406 1.202 -0.9026 -0.7977 -0.3219 20219TIP3 H217232 0.890 9.547 1.212 1.2614 0.1300 -1.2225 20220TIP3 OH217233 5.792 3.549 1.886 -0.4713 -0.5879 0.2610 20220TIP3 H117234 5.751 3.560 1.972 0.7743 -0.0018 0.8059 20220TIP3 H217235 5.814 3.638 1.858 0.6168 -0.8843 0.1049 20221TIP3 OH217236 0.641 8.993 0.258 0.6989 -0.1361 0.3092 20221TIP3 H117237 0.686 9.071 0.227 0.1027 0.9557 2.0761 20221TIP3 H217238 0.710 8.936 0.290 1.0577 0.1359 0.0265 20222TIP3 OH217239 2.270 4.288 3.001 -0.1270 -0.4908 -0.1474 20222TIP3 H117240 2.231 4.202 3.017 -0.5072 -0.1469 0.8345 20222TIP3 H217241 2.238 4.343 3.072 -0.8292 0.7816 -1.3978 20223TIP3 OH217242 4.584 7.424 1.827 -0.5113 -0.2738 -0.2555 20223TIP3 H117243 4.494 7.451 1.845 -0.8294 -1.6595 0.3038 20223TIP3 H217244 4.603 7.462 1.741 -1.4448 0.4471 -0.1593 20224TIP3 OH217245 4.674 7.554 1.197 -0.2909 -0.0241 0.2787 20224TIP3 H117246 4.599 7.610 1.215 0.6491 1.7226 -0.8773 20224TIP3 H217247 4.739 7.613 1.160 0.0330 -2.2188 -3.0699 20225TIP3 OH217248 2.158 10.507 9.626 0.1120 -0.1396 0.1376 20225TIP3 H117249 2.166 10.601 9.612 -1.0965 0.0983 0.9267 20225TIP3 H217250 2.171 10.469 9.539 0.1002 0.7873 -0.2830 20226TIP3 OH217251 7.338 3.812 12.884 -0.2517 -0.3265 -0.1839 20226TIP3 H117252 7.389 3.779 12.810 0.2632 -0.6299 0.2969 20226TIP3 H217253 7.322 3.904 12.863 0.3492 -0.2688 -0.4316 20227TIP3 OH217254 11.143 10.006 3.870 0.4343 0.2391 0.1852 20227TIP3 H117255 11.107 10.085 3.829 0.5068 0.9009 1.3473 20227TIP3 H217256 11.196 10.039 3.943 0.4742 -0.8838 0.6831 20228TIP3 OH217257 3.757 8.270 10.447 0.1975 -0.0531 -0.0816 20228TIP3 H117258 3.713 8.263 10.362 -3.3001 0.1255 1.5425 20228TIP3 H217259 3.726 8.195 10.497 2.6214 -0.4645 0.9598 20229TIP3 OH217260 9.196 6.803 8.845 -0.0159 -0.2392 -0.0820 20229TIP3 H117261 9.116 6.774 8.801 0.7774 -0.1593 -1.6562 20229TIP3 H217262 9.243 6.722 8.865 0.3968 -0.2221 -0.9397 20230TIP3 OH217263 5.470 3.605 2.670 0.6387 -0.0829 -0.3208 20230TIP3 H117264 5.539 3.541 2.653 2.4316 1.1018 1.8757 20230TIP3 H217265 5.452 3.595 2.764 -1.8936 -0.0304 -0.7497 20231TIP3 OH217266 3.253 5.576 9.101 0.3650 -0.5737 0.1912 20231TIP3 H117267 3.322 5.628 9.141 0.9540 -1.4984 0.3959 20231TIP3 H217268 3.295 5.531 9.027 -0.1480 -0.7171 -0.0247 20232TIP3 OH217269 10.940 7.948 1.674 -0.4505 -0.2532 -0.4772 20232TIP3 H117270 10.896 8.031 1.654 1.5076 0.6665 -1.1418 20232TIP3 H217271 10.962 7.955 1.767 0.2171 0.2363 -0.6661 20233TIP3 OH217272 4.753 1.893 4.971 -0.2262 0.2532 0.8043 20233TIP3 H117273 4.816 1.891 4.899 -2.2652 -2.9363 -1.1520 20233TIP3 H217274 4.795 1.845 5.042 -0.2828 -1.8295 -0.4746 20234TIP3 OH217275 10.567 7.288 9.819 -0.5470 -0.4819 0.2051 20234TIP3 H117276 10.610 7.311 9.901 -0.8997 0.2955 0.1767 20234TIP3 H217277 10.604 7.202 9.796 0.4608 -0.1548 0.5463 20235TIP3 OH217278 2.440 0.781 4.043 0.6172 0.0129 0.2344 20235TIP3 H117279 2.460 0.687 4.039 0.9647 0.0989 -0.1080 20235TIP3 H217280 2.525 0.822 4.058 0.4416 0.2640 0.5361 20236TIP3 OH217281 3.706 2.369 11.476 -0.1278 -0.3995 -0.2382 20236TIP3 H117282 3.685 2.279 11.499 -0.8752 -0.4082 -0.8788 20236TIP3 H217283 3.718 2.367 11.381 1.8891 -0.1931 -0.0311 20237TIP3 OH217284 11.490 10.970 3.942 0.0825 0.2627 -0.2563 20237TIP3 H117285 11.501 11.055 3.897 -0.3169 -0.0267 -0.9208 20237TIP3 H217286 11.410 10.981 3.993 -0.4341 0.0219 -0.9942 20238TIP3 OH217287 6.387 9.632 10.481 0.1570 0.0287 -0.0649 20238TIP3 H117288 6.359 9.584 10.559 0.0274 0.1588 -0.0304 20238TIP3 H217289 6.381 9.724 10.506 1.7989 0.0597 0.3636 20239TIP3 OH217290 1.903 10.144 0.495 -0.4351 -0.9143 -0.2755 20239TIP3 H117291 1.995 10.143 0.468 -0.2899 0.4545 0.1185 20239TIP3 H217292 1.858 10.192 0.426 -0.3323 1.1269 1.0017 20240TIP3 OH217293 10.217 10.020 13.245 -0.2447 -0.0090 0.2018 20240TIP3 H117294 10.204 10.007 13.339 -0.5440 0.8490 0.2952 20240TIP3 H217295 10.129 10.010 13.207 0.1229 -1.9940 -0.2235 20241TIP3 OH217296 8.829 7.702 11.222 -0.2397 0.2942 -0.1999 20241TIP3 H117297 8.906 7.707 11.165 0.8288 -1.1719 1.0194 20241TIP3 H217298 8.865 7.684 11.309 -1.8108 2.7258 1.0381 20242TIP3 OH217299 3.749 8.672 0.128 -0.6671 -0.7159 0.2184 20242TIP3 H117300 3.689 8.632 0.064 -3.0688 2.7758 0.0251 20242TIP3 H217301 3.828 8.690 0.078 0.0070 -3.6967 -0.0091 20243TIP3 OH217302 4.219 9.941 3.824 0.0695 0.0123 0.1791 20243TIP3 H117303 4.235 9.859 3.871 -0.1873 -0.5356 -0.6686 20243TIP3 H217304 4.156 9.918 3.757 -2.0737 1.4841 1.5664 20244TIP3 OH217305 5.061 7.798 3.043 -0.5276 0.1451 0.2383 20244TIP3 H117306 5.131 7.862 3.061 0.2426 0.1365 -2.2995 20244TIP3 H217307 5.067 7.736 3.115 1.7889 0.4271 0.3685 20245TIP3 OH217308 9.874 10.510 12.135 -0.0423 0.1415 0.3172 20245TIP3 H117309 9.918 10.541 12.214 -1.7335 2.4508 0.4468 20245TIP3 H217310 9.797 10.462 12.166 -0.8204 1.2243 0.1011 20246TIP3 OH217311 10.145 8.055 0.148 0.2027 -0.4838 -0.4470 20246TIP3 H117312 10.229 8.025 0.184 -0.7945 -0.6961 1.8135 20246TIP3 H217313 10.116 8.124 0.207 0.1062 1.7090 -2.8442 20247TIP3 OH217314 1.536 10.140 9.299 0.4773 -0.1489 0.1782 20247TIP3 H117315 1.539 10.213 9.238 0.7092 0.3146 0.7361 20247TIP3 H217316 1.449 10.101 9.285 -0.2603 1.1619 0.9254 20248TIP3 OH217317 7.263 4.614 0.916 -0.2757 0.2991 0.2134 20248TIP3 H117318 7.259 4.519 0.927 -2.3364 0.3684 0.5864 20248TIP3 H217319 7.219 4.649 0.994 0.2726 1.5591 -0.0179 20249TIP3 OH217320 3.815 3.725 12.816 -0.3775 0.1944 0.4495 20249TIP3 H117321 3.835 3.775 12.737 0.9047 -1.6140 -0.4580 20249TIP3 H217322 3.861 3.772 12.886 1.2339 0.0565 -0.4563 20250TIP3 OH217323 0.416 4.049 0.595 -0.8498 -0.4877 0.0068 20250TIP3 H117324 0.376 4.083 0.675 -1.4117 -0.7331 -0.1644 20250TIP3 H217325 0.470 4.121 0.563 -1.9384 0.2170 -0.2934 20251TIP3 OH217326 5.544 5.508 0.801 -0.6112 -0.4124 0.6124 20251TIP3 H117327 5.528 5.422 0.839 -1.5337 -1.2346 -1.4847 20251TIP3 H217328 5.590 5.490 0.720 -2.7932 0.8202 -1.0173 20252TIP3 OH217329 4.737 8.476 13.259 0.0331 -0.1185 0.2662 20252TIP3 H117330 4.646 8.450 13.241 -0.7619 1.7543 1.3286 20252TIP3 H217331 4.784 8.456 13.178 -2.0256 1.8773 -1.5580 20253TIP3 OH217332 7.073 2.542 2.362 -0.3569 0.4932 0.0796 20253TIP3 H117333 7.107 2.629 2.342 -0.5258 0.9329 1.5762 20253TIP3 H217334 7.120 2.516 2.441 -0.9909 -0.3791 0.1785 20254TIP3 OH217335 4.999 3.959 0.596 0.2015 -0.0648 0.0138 20254TIP3 H117336 4.998 3.999 0.509 -0.9855 0.4460 0.2361 20254TIP3 H217337 5.081 3.989 0.636 0.1829 0.6850 -0.4927 20255TIP3 OH217338 3.599 11.571 9.630 -0.1471 0.0599 -0.0207 20255TIP3 H117339 3.646 11.629 9.569 -0.2308 0.5796 0.4056 20255TIP3 H217340 3.666 11.540 9.691 -0.6008 2.1387 1.6370 20256TIP3 OH217341 8.618 3.628 11.005 0.4589 0.2551 -0.3126 20256TIP3 H117342 8.674 3.604 11.079 2.3668 -0.1216 -1.7962 20256TIP3 H217343 8.597 3.544 10.963 -1.8427 0.3146 0.5763 20257TIP3 OH217344 2.735 7.732 11.018 -0.0019 -0.6629 0.2977 20257TIP3 H117345 2.784 7.730 11.100 0.8700 -0.5600 -0.2067 20257TIP3 H217346 2.727 7.639 10.993 0.4931 -0.6517 0.0720 20258TIP3 OH217347 4.910 4.387 0.991 0.0833 -0.2574 0.3626 20258TIP3 H117348 4.825 4.392 0.946 0.4068 -0.9049 -0.3428 20258TIP3 H217349 4.888 4.357 1.079 -0.6517 1.9056 0.9654 20259TIP3 OH217350 2.860 4.676 9.912 0.0409 -0.5810 0.7821 20259TIP3 H117351 2.930 4.617 9.885 0.4720 0.3530 -0.2335 20259TIP3 H217352 2.900 4.763 9.908 -0.8045 -0.1402 1.4788 20260TIP3 OH217353 7.041 1.131 10.449 0.4312 -0.6685 0.0795 20260TIP3 H117354 7.030 1.092 10.536 -2.8767 3.2949 1.7653 20260TIP3 H217355 6.960 1.110 10.403 1.2505 -0.8980 -1.3073 20261TIP3 OH217356 9.083 8.032 9.236 0.0614 -0.0383 0.5350 20261TIP3 H117357 9.105 8.125 9.231 0.5821 -0.0557 2.0952 20261TIP3 H217358 9.167 7.987 9.231 -0.1547 -0.4041 0.1864 20262TIP3 OH217359 1.982 7.450 4.150 -0.1866 0.0788 0.2294 20262TIP3 H117360 1.902 7.468 4.201 -0.3629 1.7690 -0.5770 20262TIP3 H217361 2.052 7.450 4.215 -0.8294 -1.6961 0.9926 20263TIP3 OH217362 5.861 3.760 1.071 -0.6395 -0.0992 0.4403 20263TIP3 H117363 5.848 3.710 1.152 -0.7460 -1.4357 -0.3745 20263TIP3 H217364 5.790 3.732 1.014 -0.9898 1.3810 0.1179 20264TIP3 OH217365 5.713 10.707 4.973 -0.4170 -0.2470 0.2195 20264TIP3 H117366 5.752 10.622 4.991 -0.1878 -0.1410 0.2266 20264TIP3 H217367 5.630 10.706 5.021 -0.8447 -0.8133 -0.5228 20265TIP3 OH217368 6.860 7.386 0.416 -0.2668 -0.2106 -0.5707 20265TIP3 H117369 6.943 7.338 0.417 -0.8433 -1.2070 -0.5988 20265TIP3 H217370 6.816 7.360 0.496 -0.6565 0.1646 -0.6589 20266TIP3 OH217371 4.304 3.067 12.390 0.2888 -0.6792 -0.0251 20266TIP3 H117372 4.360 2.997 12.357 0.1229 -1.0639 0.4754 20266TIP3 H217373 4.269 3.110 12.312 1.2952 -0.4155 -0.3371 20267TIP3 OH217374 1.121 3.424 12.782 0.5795 -0.0720 0.5773 20267TIP3 H117375 1.214 3.446 12.790 1.8985 -4.4472 -0.3627 20267TIP3 H217376 1.091 3.415 12.872 1.4631 -0.0856 0.8820 20268TIP3 OH217377 9.957 6.501 1.394 -0.1526 0.2974 -0.0230 20268TIP3 H117378 10.000 6.479 1.477 3.1149 1.2160 -1.3192 20268TIP3 H217379 9.934 6.416 1.357 -0.0202 -0.2229 1.0377 20269TIP3 OH217380 3.166 1.012 4.314 0.6446 -0.8807 0.4878 20269TIP3 H117381 3.214 1.005 4.396 2.5302 -0.1072 -0.4966 20269TIP3 H217382 3.195 1.094 4.276 -0.6322 -0.9448 -0.7110 20270TIP3 OH217383 4.741 6.667 0.331 -0.0769 0.3975 0.7501 20270TIP3 H117384 4.809 6.626 0.384 -1.4992 -0.6638 1.8085 20270TIP3 H217385 4.753 6.630 0.243 1.5971 1.3322 0.5524 20271TIP3 OH217386 6.219 4.837 2.262 -0.3617 0.2450 -0.5656 20271TIP3 H117387 6.189 4.801 2.346 4.0411 1.8875 2.0604 20271TIP3 H217388 6.208 4.765 2.200 -1.3065 -2.0363 2.0315 20272TIP3 OH217389 9.872 5.801 12.369 -0.1916 -0.2913 0.4178 20272TIP3 H117390 9.936 5.801 12.298 -1.2344 0.6063 -0.5682 20272TIP3 H217391 9.874 5.712 12.403 0.5669 -0.6600 -0.5345 20273TIP3 OH217392 4.071 4.558 10.660 -0.3358 -0.4669 -0.2906 20273TIP3 H117393 4.049 4.648 10.684 -0.6167 -0.2937 -1.1981 20273TIP3 H217394 3.989 4.510 10.668 -0.7561 -0.1329 -2.1687 20274TIP3 OH217395 7.651 9.329 1.227 -0.0767 -0.0631 0.1812 20274TIP3 H117396 7.604 9.246 1.213 -1.0378 0.3387 0.9259 20274TIP3 H217397 7.605 9.392 1.171 -1.4920 0.6850 2.0688 20275TIP3 OH217398 5.765 2.369 1.139 0.1703 -0.3221 -0.2879 20275TIP3 H117399 5.831 2.407 1.198 -0.2195 -0.6149 0.3436 20275TIP3 H217400 5.690 2.350 1.196 0.1934 -1.6301 -0.6698 20276TIP3 OH217401 5.601 4.649 3.970 0.5590 -0.1090 0.2647 20276TIP3 H117402 5.647 4.633 3.887 0.6240 -1.6692 0.5770 20276TIP3 H217403 5.667 4.689 4.026 0.3231 1.6326 -0.6338 20277TIP3 OH217404 3.414 2.559 13.267 -0.5338 -0.1343 -0.0729 20277TIP3 H117405 3.436 2.629 13.328 2.4642 -0.2711 -0.7979 20277TIP3 H217406 3.396 2.483 13.323 -0.8481 0.4799 0.6746 20278TIP3 OH217407 7.451 6.985 2.410 -0.0475 0.6436 0.5289 20278TIP3 H117408 7.513 7.024 2.471 0.3765 2.1068 -0.7529 20278TIP3 H217409 7.380 7.049 2.404 0.4776 1.1307 -1.3451 20279TIP3 OH217410 8.864 3.426 2.431 0.0324 0.3138 0.4666 20279TIP3 H117411 8.770 3.414 2.418 -0.0560 -0.7233 1.8218 20279TIP3 H217412 8.905 3.356 2.381 0.1892 1.4238 -1.0415 20280TIP3 OH217413 9.068 0.678 9.532 -0.0906 0.0820 -0.0131 20280TIP3 H117414 9.003 0.683 9.462 -0.5893 -0.6603 0.3860 20280TIP3 H217415 9.016 0.682 9.613 0.4182 0.1871 0.3106 20281TIP3 OH217416 0.423 10.129 10.920 -0.3295 -0.7863 -0.1037 20281TIP3 H117417 0.344 10.165 10.880 -0.0034 -0.1468 -0.1805 20281TIP3 H217418 0.435 10.045 10.876 0.7781 0.4697 -2.3836 20282TIP3 OH217419 10.998 4.429 11.377 0.6768 0.4653 0.3769 20282TIP3 H117420 11.071 4.404 11.321 0.3404 -0.7573 0.4485 20282TIP3 H217421 10.973 4.348 11.421 1.0428 1.4068 2.4432 20283TIP3 OH217422 9.968 4.390 3.205 -0.3724 0.1037 0.1672 20283TIP3 H117423 9.959 4.484 3.217 -0.6119 -0.0820 1.5740 20283TIP3 H217424 9.917 4.352 3.276 -1.3547 -1.1054 -1.1430 20284TIP3 OH217425 7.034 11.275 4.051 0.3326 0.4240 0.2003 20284TIP3 H117426 7.017 11.185 4.080 -0.3431 1.0636 1.9272 20284TIP3 H217427 7.121 11.296 4.084 0.2632 0.5915 0.2791 20285TIP3 OH217428 8.952 2.531 10.960 -0.4369 0.2327 -0.3428 20285TIP3 H117429 8.862 2.516 10.931 -1.5419 0.4698 2.5654 20285TIP3 H217430 8.952 2.622 10.990 1.2036 0.6665 -1.5300 20286TIP3 OH217431 10.120 1.081 10.903 -0.1693 0.0604 0.2793 20286TIP3 H117432 10.179 1.143 10.860 -0.4836 -0.1866 -0.5219 20286TIP3 H217433 10.166 1.057 10.984 -0.4301 2.0048 1.0705 20287TIP3 OH217434 3.863 5.199 11.390 0.2863 0.8273 0.5507 20287TIP3 H117435 3.841 5.242 11.473 0.2280 -0.0708 1.0195 20287TIP3 H217436 3.827 5.110 11.399 -3.7575 1.9124 -2.1843 20288TIP3 OH217437 10.905 0.383 0.497 0.0910 0.4640 -0.2869 20288TIP3 H117438 10.951 0.317 0.550 -0.5847 -0.7421 -1.1506 20288TIP3 H217439 10.813 0.373 0.521 0.0977 2.0033 0.5086 20289TIP3 OH217440 0.594 11.048 1.486 0.4577 0.4623 -0.1968 20289TIP3 H117441 0.603 11.144 1.481 -1.7604 0.7112 -0.7006 20289TIP3 H217442 0.525 11.034 1.551 2.3334 -0.9734 1.6183 20290TIP3 OH217443 5.838 9.546 1.796 -0.0008 0.0523 0.1533 20290TIP3 H117444 5.929 9.560 1.770 -0.3909 1.1044 -0.7280 20290TIP3 H217445 5.830 9.451 1.807 0.8268 -0.2033 -1.2588 20291TIP3 OH217446 0.176 7.882 11.008 0.5389 -0.0910 0.0425 20291TIP3 H117447 0.209 7.936 11.080 2.2921 -0.4855 -0.4203 20291TIP3 H217448 0.204 7.928 10.929 -0.7155 -0.0552 -0.4029 20292TIP3 OH217449 9.192 8.001 12.594 -0.0398 -0.7385 0.3097 20292TIP3 H117450 9.226 7.982 12.681 0.3972 -1.4387 -0.0116 20292TIP3 H217451 9.100 7.973 12.598 -0.4077 0.4752 0.9469 20293TIP3 OH217452 6.886 4.924 11.613 0.7626 0.5799 -0.3093 20293TIP3 H117453 6.825 4.983 11.657 -2.1592 -1.6460 -1.0587 20293TIP3 H217454 6.933 4.980 11.551 -0.1930 2.4861 0.5908 20294TIP3 OH217455 7.431 10.401 11.293 0.8761 0.4511 -0.2569 20294TIP3 H117456 7.355 10.363 11.250 1.2677 0.7680 -1.2695 20294TIP3 H217457 7.506 10.368 11.243 1.4974 -0.6787 1.3378 20295TIP3 OH217458 9.264 2.158 11.988 -0.3935 -0.1367 -0.0278 20295TIP3 H117459 9.267 2.253 11.995 0.0302 -0.2179 0.9947 20295TIP3 H217460 9.340 2.127 12.037 -0.1800 -0.9878 -0.8623 20296TIP3 OH217461 4.866 7.177 0.815 0.4857 -0.5493 0.3866 20296TIP3 H117462 4.893 7.225 0.893 1.2766 1.3935 -1.0051 20296TIP3 H217463 4.794 7.228 0.779 -1.2967 -2.5629 0.9027 20297TIP3 OH217464 4.486 2.834 3.209 -0.0323 0.1730 -0.1921 20297TIP3 H117465 4.554 2.853 3.273 -0.9471 -0.3290 0.9699 20297TIP3 H217466 4.406 2.870 3.246 -0.5938 -0.1431 -1.0425 20298TIP3 OH217467 8.824 11.480 4.710 0.0501 -0.0793 0.1172 20298TIP3 H117468 8.767 11.453 4.782 1.7989 -1.4789 1.0549 20298TIP3 H217469 8.793 11.431 4.634 -0.1033 -0.7265 0.5890 20299TIP3 OH217470 3.627 11.466 12.329 0.1826 0.0382 0.2537 20299TIP3 H117471 3.573 11.392 12.356 -1.8001 0.7756 -1.4352 20299TIP3 H217472 3.582 11.543 12.366 -0.4683 0.7271 -1.8184 20300TIP3 OH217473 0.422 4.836 10.301 0.8590 0.1859 -0.6764 20300TIP3 H117474 0.360 4.871 10.237 0.9078 -0.2273 -0.9518 20300TIP3 H217475 0.407 4.742 10.301 0.1293 0.2707 0.6923 20301TIP3 OH217476 9.621 4.614 9.965 -0.1321 -0.6726 -0.4556 20301TIP3 H117477 9.528 4.597 9.951 0.1197 -1.1013 -1.7316 20301TIP3 H217478 9.650 4.543 10.022 -0.7094 -0.1692 0.4946 20302TIP3 OH217479 3.565 5.135 10.758 0.6463 0.0833 0.0438 20302TIP3 H117480 3.499 5.139 10.828 2.8920 1.4318 2.2407 20302TIP3 H217481 3.550 5.214 10.706 1.5691 1.3910 1.6502 20303TIP3 OH217482 2.073 3.179 4.427 -0.0586 -0.1066 -0.5350 20303TIP3 H117483 2.074 3.178 4.331 -0.4243 -0.1884 -0.5412 20303TIP3 H217484 2.163 3.161 4.453 0.0880 0.1539 -0.8664 20304TIP3 OH217485 3.277 6.299 12.386 -0.0658 0.3167 1.0012 20304TIP3 H117486 3.223 6.297 12.308 -1.2859 0.0366 1.8311 20304TIP3 H217487 3.231 6.356 12.447 0.2149 -0.4368 1.9602 20305TIP3 OH217488 4.488 10.656 11.150 -0.2119 0.1887 0.0193 20305TIP3 H117489 4.504 10.630 11.241 0.5088 1.4296 0.2662 20305TIP3 H217490 4.516 10.747 11.145 -2.7396 0.9932 -0.8088 20306TIP3 OH217491 1.457 0.061 11.917 -0.0383 0.2475 0.2852 20306TIP3 H117492 1.381 0.057 11.859 -0.1434 1.5541 0.3074 20306TIP3 H217493 1.526 0.100 11.865 1.5214 -3.2440 -0.5948 20307TIP3 OH217494 10.006 0.233 11.369 -0.0061 0.0787 -0.2839 20307TIP3 H117495 10.018 0.268 11.281 -1.2927 -0.2069 -0.5871 20307TIP3 H217496 9.911 0.226 11.380 -0.0321 2.3454 2.0070 20308TIP3 OH217497 8.196 10.474 12.078 -0.3913 -0.0809 -0.5274 20308TIP3 H117498 8.132 10.425 12.025 0.6862 -0.3697 -1.6084 20308TIP3 H217499 8.207 10.421 12.157 0.6158 -1.5327 -1.5920 20309TIP3 OH217500 10.111 7.703 11.930 0.2142 0.2770 0.0463 20309TIP3 H117501 10.156 7.665 11.854 -0.1632 0.3547 -0.2173 20309TIP3 H217502 10.160 7.784 11.948 0.4167 0.1669 0.0015 20310TIP3 OH217503 3.150 2.521 1.169 -0.3821 0.2574 -0.4405 20310TIP3 H117504 3.098 2.498 1.092 -0.1224 1.4296 -0.9931 20310TIP3 H217505 3.086 2.555 1.231 -0.5434 -0.3154 -0.2915 20311TIP3 OH217506 11.047 8.654 8.222 0.3400 0.5410 0.3958 20311TIP3 H117507 10.967 8.691 8.183 0.8925 0.7525 -0.5541 20311TIP3 H217508 11.076 8.588 8.160 0.2657 -0.3763 1.3081 20312TIP3 OH217509 2.081 7.125 9.094 0.3375 -0.0073 -0.5562 20312TIP3 H117510 2.072 7.190 9.024 -1.7740 0.3521 -0.0444 20312TIP3 H217511 2.134 7.168 9.161 -0.4461 0.9608 -0.5312 20313TIP3 OH217512 3.458 7.803 3.487 -0.3147 0.3661 -0.2669 20313TIP3 H117513 3.485 7.714 3.463 -0.9233 0.1010 0.0104 20313TIP3 H217514 3.493 7.816 3.575 -1.4778 -0.1687 0.3020 20314TIP3 OH217515 5.548 4.214 1.092 -0.0259 -0.0422 0.2928 20314TIP3 H117516 5.464 4.168 1.091 -0.1300 0.1392 0.6143 20314TIP3 H217517 5.553 4.254 1.179 0.3949 -0.0551 0.2799 20315TIP3 OH217518 8.111 10.535 8.894 0.3094 -0.0207 0.3433 20315TIP3 H117519 8.098 10.531 8.799 0.3688 2.2456 0.1920 20315TIP3 H217520 8.025 10.515 8.930 0.2677 -0.8248 -0.1600 20316TIP3 OH217521 1.339 2.321 3.122 0.5379 -0.8177 -0.0336 20316TIP3 H117522 1.363 2.244 3.071 1.3354 0.6673 -2.0329 20316TIP3 H217523 1.411 2.333 3.184 1.5438 -0.4252 -1.2445 20317TIP3 OH217524 9.674 1.772 0.959 -0.1370 -0.1820 0.4690 20317TIP3 H117525 9.656 1.812 1.044 1.5061 -1.0880 1.2921 20317TIP3 H217526 9.591 1.777 0.912 -2.2577 -2.9677 3.4762 20318TIP3 OH217527 2.819 6.882 2.430 -0.0084 0.1615 0.1468 20318TIP3 H117528 2.807 6.861 2.522 -1.2943 -1.7584 -0.3947 20318TIP3 H217529 2.906 6.923 2.426 1.9784 -3.3938 1.7113 20319TIP3 OH217530 10.697 10.243 0.754 0.3310 -0.3754 -0.1637 20319TIP3 H117531 10.672 10.236 0.662 0.9480 -0.5755 -0.3234 20319TIP3 H217532 10.624 10.288 0.796 0.7608 1.2431 -1.0654 20320TIP3 OH217533 2.749 11.423 10.428 -0.0816 -0.0801 0.4212 20320TIP3 H117534 2.759 11.417 10.333 2.8686 0.1426 0.6494 20320TIP3 H217535 2.687 11.353 10.450 0.6782 -1.4219 -1.4765 20321TIP3 OH217536 9.387 6.815 8.596 -0.1723 0.0630 -0.7171 20321TIP3 H117537 9.376 6.855 8.510 -2.4430 0.4353 -0.3143 20321TIP3 H217538 9.305 6.769 8.612 -0.3121 0.9800 1.7239 20322TIP3 OH217539 2.130 0.555 1.388 -0.1699 -0.1460 -0.1310 20322TIP3 H117540 2.160 0.644 1.369 -1.2289 0.1006 -0.7138 20322TIP3 H217541 2.042 0.551 1.352 0.0662 -1.6165 -0.6221 20323TIP3 OH217542 2.888 6.821 0.895 -0.0489 0.9794 0.1430 20323TIP3 H117543 2.795 6.802 0.906 -0.3252 1.2973 -1.3558 20323TIP3 H217544 2.918 6.757 0.831 1.1875 -0.1572 1.7734 20324TIP3 OH217545 8.358 3.235 8.630 -0.0084 -0.3195 0.0576 20324TIP3 H117546 8.430 3.240 8.693 -1.0261 -1.3727 1.3632 20324TIP3 H217547 8.360 3.146 8.596 -0.6423 -0.3415 0.0541 20325TIP3 OH217548 5.089 0.525 3.080 0.0342 -0.6083 -0.8462 20325TIP3 H117549 5.045 0.589 3.023 0.7356 -0.2610 -1.0129 20325TIP3 H217550 5.067 0.440 3.042 -0.2429 -0.4229 -1.1068 20326TIP3 OH217551 9.472 3.869 1.536 -0.3221 0.0146 0.1011 20326TIP3 H117552 9.557 3.897 1.502 -0.2874 0.6543 0.7008 20326TIP3 H217553 9.480 3.877 1.631 -0.5796 -1.2987 0.2479 20327TIP3 OH217554 2.108 3.758 12.150 -0.7469 0.1116 -0.2515 20327TIP3 H117555 2.099 3.716 12.064 -0.4247 0.4146 -0.4385 20327TIP3 H217556 2.078 3.848 12.136 1.6410 0.9357 -0.7171 20328TIP3 OH217557 5.918 2.031 12.321 -0.2657 0.9577 0.0038 20328TIP3 H117558 5.877 2.092 12.259 -2.0391 -0.0352 0.1243 20328TIP3 H217559 5.981 1.982 12.268 -0.5461 1.2732 -0.6337 20329TIP3 OH217560 11.533 3.874 9.664 0.2363 0.2639 0.1450 20329TIP3 H117561 11.564 3.864 9.574 0.4617 -0.0038 0.2499 20329TIP3 H217562 11.611 3.865 9.718 -0.0792 -0.9561 0.4473 20330TIP3 OH217563 2.336 1.711 1.210 0.0678 -0.0409 0.0041 20330TIP3 H117564 2.377 1.793 1.183 0.3891 0.4878 1.9658 20330TIP3 H217565 2.263 1.738 1.266 0.2769 -1.0922 0.8091 20331TIP3 OH217566 2.558 4.106 10.240 -0.1795 0.0420 0.0741 20331TIP3 H117567 2.469 4.075 10.226 0.1244 -0.3207 -1.1175 20331TIP3 H217568 2.585 4.144 10.157 1.3475 -1.3204 -0.0999 20332TIP3 OH217569 4.668 7.019 12.866 -0.7588 0.0513 0.9627 20332TIP3 H117570 4.602 6.951 12.849 -1.0205 0.7800 -1.2703 20332TIP3 H217571 4.749 6.984 12.829 -1.1642 1.3647 -1.3747 20333TIP3 OH217572 4.532 5.906 12.380 -0.2366 -0.5058 0.0273 20333TIP3 H117573 4.606 5.924 12.323 -0.6442 0.1697 -0.3011 20333TIP3 H217574 4.531 5.810 12.388 -0.2801 -0.6304 -1.2517 20334TIP3 OH217575 1.100 6.582 3.621 0.5036 -0.6647 0.0565 20334TIP3 H117576 1.117 6.580 3.715 2.5130 -0.3480 -0.2719 20334TIP3 H217577 1.128 6.496 3.590 4.2935 0.7077 -0.8721 20335TIP3 OH217578 3.677 8.567 10.413 -0.6966 -0.0434 -0.0898 20335TIP3 H117579 3.729 8.488 10.396 -2.1617 -1.5432 1.9876 20335TIP3 H217580 3.706 8.596 10.499 -1.9833 0.1508 0.2934 20336TIP3 OH217581 2.631 1.367 3.875 0.2452 -0.1702 0.2967 20336TIP3 H117582 2.643 1.462 3.885 0.4699 -0.3301 1.8061 20336TIP3 H217583 2.538 1.353 3.894 0.1422 -0.2245 -0.2347 20337TIP3 OH217584 9.654 3.947 1.325 -0.4145 -0.0177 0.3358 20337TIP3 H117585 9.686 4.036 1.309 0.1766 -0.5017 -1.3922 20337TIP3 H217586 9.620 3.918 1.240 1.0526 -2.0789 0.3834 20338TIP3 OH217587 5.264 4.805 12.071 -0.5996 -0.6333 -0.2612 20338TIP3 H117588 5.334 4.755 12.112 1.7686 0.8056 -2.3197 20338TIP3 H217589 5.267 4.781 11.979 -1.9558 0.4265 -0.6174 20339TIP3 OH217590 10.992 6.751 11.165 0.3699 0.3237 -0.3706 20339TIP3 H117591 11.014 6.737 11.073 -0.2381 -1.3383 -0.2840 20339TIP3 H217592 11.077 6.762 11.209 0.6359 2.2431 -1.2487 20340TIP3 OH217593 3.996 9.087 12.390 0.3361 0.1388 -0.2953 20340TIP3 H117594 4.068 9.036 12.354 0.2679 -0.0807 -0.1223 20340TIP3 H217595 3.924 9.074 12.329 0.2946 -0.0374 -0.2102 20341TIP3 OH217596 1.196 2.256 10.272 0.1467 0.3632 0.3238 20341TIP3 H117597 1.140 2.328 10.300 -0.5354 0.4114 -1.0713 20341TIP3 H217598 1.212 2.273 10.179 1.2474 -0.4637 0.3439 20342TIP3 OH217599 10.427 7.222 8.786 -0.2697 -0.4971 -0.7421 20342TIP3 H117600 10.414 7.298 8.843 1.4908 -0.4068 -0.3950 20342TIP3 H217601 10.493 7.250 8.723 0.6715 -1.8075 -0.3962 20343TIP3 OH217602 9.837 1.095 0.031 -0.1120 0.3566 0.5659 20343TIP3 H117603 9.751 1.117 -0.006 -0.5740 -1.5702 0.3644 20343TIP3 H217604 9.835 1.131 0.119 0.2550 3.3590 -0.5437 20344TIP3 OH217605 1.722 5.018 11.113 -0.2560 -0.5474 -1.0036 20344TIP3 H117606 1.806 4.994 11.154 -0.5824 -0.4858 -0.2782 20344TIP3 H217607 1.658 5.005 11.182 -0.9971 -1.5982 -1.8553 20345TIP3 OH217608 9.838 6.885 9.211 -0.3411 -0.0497 0.2154 20345TIP3 H117609 9.850 6.919 9.299 1.1790 -0.5785 0.2495 20345TIP3 H217610 9.860 6.959 9.154 -0.3276 0.0002 0.2853 20346TIP3 OH217611 6.905 8.769 9.816 -0.7202 0.4924 -0.2588 20346TIP3 H117612 6.815 8.796 9.834 -0.6222 0.7116 -0.0938 20346TIP3 H217613 6.901 8.733 9.727 -1.3867 -1.4506 0.4985 20347TIP3 OH217614 2.993 9.970 12.224 -0.3018 0.0346 -0.3418 20347TIP3 H117615 2.959 9.933 12.305 -1.2689 0.3454 -0.5892 20347TIP3 H217616 3.055 9.905 12.192 -0.6681 -0.5555 0.1253 20348TIP3 OH217617 4.117 5.304 9.593 0.2364 -0.5510 -0.3354 20348TIP3 H117618 4.172 5.377 9.622 0.8189 -0.9300 -0.4695 20348TIP3 H217619 4.128 5.302 9.498 -0.8448 0.0308 -0.4838 20349TIP3 OH217620 9.996 7.348 13.040 0.2106 0.1274 -0.2980 20349TIP3 H117621 10.045 7.415 13.088 -0.0169 -0.9393 1.5096 20349TIP3 H217622 10.041 7.266 13.060 -1.4979 -0.7016 0.3714 20350TIP3 OH217623 9.075 3.959 9.241 0.4462 0.4387 -0.3493 20350TIP3 H117624 9.108 4.046 9.218 0.0663 0.7256 0.1646 20350TIP3 H217625 9.055 3.918 9.157 0.0277 1.0822 -0.5750 20351TIP3 OH217626 4.880 5.627 12.339 1.0006 0.4975 0.1852 20351TIP3 H117627 4.860 5.541 12.376 -1.1400 0.9620 0.2351 20351TIP3 H217628 4.881 5.612 12.244 -1.8291 0.7713 0.0166 20352TIP3 OH217629 8.727 3.301 11.952 0.1830 -0.3276 0.5076 20352TIP3 H117630 8.698 3.334 12.037 0.7949 0.5907 0.3671 20352TIP3 H217631 8.715 3.375 11.892 0.6034 -0.6829 -0.0218 20353TIP3 OH217632 2.950 11.133 11.765 -0.3667 0.4236 0.0063 20353TIP3 H117633 2.898 11.156 11.688 1.6260 0.6776 -1.3294 20353TIP3 H217634 3.016 11.072 11.733 -1.5248 -2.2371 2.2128 20354TIP3 OH217635 2.703 5.838 9.089 -0.0622 0.3574 0.2355 20354TIP3 H117636 2.647 5.786 9.146 -2.5070 1.8256 -0.6516 20354TIP3 H217637 2.784 5.788 9.081 -1.5627 -2.3379 0.9205 20355TIP3 OH217638 6.488 10.419 9.261 0.0977 0.0813 -0.9191 20355TIP3 H117639 6.397 10.415 9.233 -0.0993 -1.4739 -0.2032 20355TIP3 H217640 6.507 10.331 9.294 1.8131 0.4057 -0.9006 20356TIP3 OH217641 9.601 9.721 11.351 -0.0333 0.2486 -0.3963 20356TIP3 H117642 9.568 9.718 11.441 -2.3678 -2.1034 -1.2061 20356TIP3 H217643 9.691 9.687 11.358 -0.3686 -0.4581 0.9983 20357TIP3 OH217644 2.173 0.903 10.900 -0.0148 0.1517 -0.0662 20357TIP3 H117645 2.113 0.928 10.830 2.1362 0.1825 -2.0066 20357TIP3 H217646 2.170 0.977 10.961 0.7513 1.8735 -1.9960 20358TIP3 OH217647 4.040 5.239 2.120 0.2906 -0.1918 0.1881 20358TIP3 H117648 4.061 5.203 2.206 -1.5782 -2.4456 -0.2058 20358TIP3 H217649 3.972 5.181 2.085 -0.9612 2.1992 -1.7008 20359TIP3 OH217650 1.662 3.066 0.787 -0.1634 0.3391 -0.1662 20359TIP3 H117651 1.724 3.003 0.750 -0.1794 -0.8875 1.7884 20359TIP3 H217652 1.591 3.012 0.821 -0.9530 1.5467 0.1640 20360TIP3 OH217653 7.307 11.522 1.124 0.7520 0.1735 0.1209 20360TIP3 H117654 7.325 11.606 1.082 -1.6172 0.8680 0.3418 20360TIP3 H217655 7.240 11.481 1.069 0.5502 -0.7160 1.0018 20361TIP3 OH217656 5.291 3.757 12.192 0.0798 -0.4052 0.3962 20361TIP3 H117657 5.302 3.713 12.108 -0.3968 0.5778 -0.1988 20361TIP3 H217658 5.198 3.778 12.196 -0.1891 -1.6918 1.8259 20362TIP3 OH217659 3.220 3.878 2.322 0.0903 0.2094 0.2107 20362TIP3 H117660 3.209 3.968 2.291 -1.3052 -0.5803 -1.8182 20362TIP3 H217661 3.280 3.838 2.260 1.5448 -0.0369 1.7045 20363TIP3 OH217662 1.108 4.879 11.999 0.3667 -0.5574 0.4883 20363TIP3 H117663 1.180 4.941 12.011 -0.1912 0.5057 -1.2494 20363TIP3 H217664 1.103 4.866 11.905 -1.4793 -0.8540 0.5904 20364TIP3 OH217665 8.997 6.338 0.045 0.1841 -0.2343 -0.2411 20364TIP3 H117666 9.003 6.329 -0.051 0.6736 0.2440 -0.2591 20364TIP3 H217667 8.904 6.355 0.061 0.0382 -0.6353 -0.5992 20365TIP3 OH217668 2.638 3.671 9.057 -0.1897 0.2598 0.1341 20365TIP3 H117669 2.608 3.654 8.968 -0.1605 -0.0544 0.1809 20365TIP3 H217670 2.585 3.744 9.088 -0.8069 -0.2035 0.1699 20366TIP3 OH217671 1.909 1.590 3.781 -0.0734 -0.0932 0.4055 20366TIP3 H117672 1.872 1.675 3.805 -1.4391 -0.3803 -0.5519 20366TIP3 H217673 1.887 1.532 3.854 -2.6260 -0.5270 -0.5750 20367TIP3 OH217674 1.515 4.116 0.849 -0.0948 -0.5498 -0.1499 20367TIP3 H117675 1.566 4.110 0.768 1.9359 0.1501 0.9948 20367TIP3 H217676 1.536 4.036 0.896 -0.1791 -0.3265 0.2727 20368TIP3 OH217677 9.111 9.388 1.993 -0.2261 -0.6075 0.1090 20368TIP3 H117678 9.046 9.446 2.033 -1.6245 -2.4462 0.6237 20368TIP3 H217679 9.151 9.342 2.067 -0.1482 -1.3292 -0.3703 20369TIP3 OH217680 2.507 4.096 0.801 0.4517 0.1125 0.3986 20369TIP3 H117681 2.514 4.166 0.866 1.3110 -0.6575 1.1647 20369TIP3 H217682 2.592 4.096 0.756 0.7245 -0.8600 0.8765 20370TIP3 OH217683 4.043 4.750 12.636 0.0021 0.1257 0.1819 20370TIP3 H117684 4.026 4.817 12.570 -1.5192 0.2264 0.6575 20370TIP3 H217685 3.990 4.775 12.712 0.1174 -1.1106 0.7063 20371TIP3 OH217686 6.106 0.977 3.657 -0.0884 -0.1586 -0.5420 20371TIP3 H117687 6.153 1.059 3.671 -2.6880 1.4508 -0.5676 20371TIP3 H217688 6.069 0.985 3.569 -1.5327 -0.6880 -0.0172 20372TIP3 OH217689 4.208 1.813 3.943 0.1531 0.2933 -0.0369 20372TIP3 H117690 4.246 1.728 3.921 0.0143 -0.1456 1.3447 20372TIP3 H217691 4.145 1.794 4.012 1.5248 1.7435 1.7343 20373TIP3 OH217692 6.257 9.442 10.676 -0.0322 -0.1529 -0.6833 20373TIP3 H117693 6.164 9.463 10.667 -0.1261 -0.3726 -0.2518 20373TIP3 H217694 6.259 9.348 10.695 0.1573 0.1989 1.2204 20374TIP3 OH217695 2.308 5.506 1.981 -0.5020 -0.2456 0.2867 20374TIP3 H117696 2.261 5.462 1.910 -1.2337 0.2570 0.4399 20374TIP3 H217697 2.348 5.582 1.939 -0.2746 -0.3827 0.2578 20375TIP3 OH217698 10.903 6.720 8.336 0.0172 -0.2433 0.2754 20375TIP3 H117699 10.929 6.744 8.425 0.3430 -0.5891 0.2739 20375TIP3 H217700 10.976 6.748 8.281 1.8109 -3.7892 0.5755 20376TIP3 OH217701 4.437 1.641 0.761 0.4657 0.2704 0.0551 20376TIP3 H117702 4.423 1.636 0.667 3.4644 1.3563 -0.5603 20376TIP3 H217703 4.399 1.725 0.787 -0.7716 -0.2359 -0.0482 20377TIP3 OH217704 5.636 6.154 3.670 -0.7732 -0.2096 -0.2837 20377TIP3 H117705 5.675 6.141 3.756 -0.5718 1.2098 -0.1375 20377TIP3 H217706 5.705 6.199 3.619 0.0931 -3.2214 -2.0171 20378TIP3 OH217707 5.910 4.143 2.519 -0.8404 0.3154 -0.3206 20378TIP3 H117708 5.989 4.092 2.534 -0.3110 1.4126 0.8127 20378TIP3 H217709 5.906 4.155 2.425 -0.6679 -1.2851 -0.5653 20379TIP3 OH217710 7.442 4.618 9.365 -0.3108 -0.3938 -0.3969 20379TIP3 H117711 7.450 4.707 9.330 1.6594 -0.7606 -1.0212 20379TIP3 H217712 7.531 4.594 9.389 -1.3335 -0.7476 3.6400 20380TIP3 OH217713 7.903 3.337 2.307 -0.0713 0.6302 -0.1456 20380TIP3 H117714 7.852 3.257 2.319 1.6188 -0.6739 -1.2197 20380TIP3 H217715 7.896 3.357 2.214 1.9810 -0.0661 -0.4920 20381TIP3 OH217716 4.985 9.345 12.165 -0.1466 -0.4341 -0.1266 20381TIP3 H117717 5.041 9.342 12.242 -0.7674 -1.0771 0.3122 20381TIP3 H217718 4.898 9.323 12.198 -0.4602 -0.5024 -0.9747 20382TIP3 OH217719 0.454 4.614 12.532 -0.0358 0.5160 -0.5036 20382TIP3 H117720 0.366 4.653 12.530 -0.4548 -0.2152 1.4688 20382TIP3 H217721 0.463 4.580 12.621 1.7828 -0.5395 -1.0432 20383TIP3 OH217722 6.911 1.303 12.037 0.4437 0.0332 0.6458 20383TIP3 H117723 6.836 1.328 12.090 -0.4514 -1.7598 0.2993 20383TIP3 H217724 6.968 1.380 12.038 -0.8304 1.0089 1.8952 20384TIP3 OH217725 2.371 3.360 3.425 -0.1663 0.4418 -0.4093 20384TIP3 H117726 2.327 3.356 3.340 1.3566 -0.9810 -1.1786 20384TIP3 H217727 2.304 3.332 3.488 -1.3009 1.4725 -1.1156 20385TIP3 OH217728 2.993 11.565 1.279 0.2984 -0.2291 -0.5406 20385TIP3 H117729 2.985 11.610 1.363 -0.7760 -0.1933 -0.6421 20385TIP3 H217730 3.053 11.618 1.228 0.6775 -0.0549 0.0788 20386TIP3 OH217731 2.532 0.339 11.183 0.1537 -0.5195 0.2491 20386TIP3 H117732 2.581 0.421 11.185 -0.6996 0.0444 -0.9327 20386TIP3 H217733 2.482 0.340 11.265 0.8569 -0.3278 0.6902 20387TIP3 OH217734 6.631 9.508 5.033 0.6140 -0.2141 0.0339 20387TIP3 H117735 6.571 9.570 4.991 0.3579 -1.1465 -1.0103 20387TIP3 H217736 6.580 9.470 5.105 -0.1848 -1.2445 -1.0515 20388TIP3 OH217737 1.289 4.896 13.360 -0.0059 -0.2103 0.2578 20388TIP3 H117738 1.331 4.842 13.293 -0.1287 0.1241 -0.0937 20388TIP3 H217739 1.200 4.862 13.366 -0.7088 1.2004 -1.3958 20389TIP3 OH217740 4.513 7.965 3.058 0.2845 -0.2876 0.2295 20389TIP3 H117741 4.598 7.930 3.086 0.2635 0.0656 0.7495 20389TIP3 H217742 4.453 7.944 3.129 0.1377 0.2537 0.2736 20390TIP3 OH217743 3.524 7.919 1.739 -0.9713 -0.0541 -0.0651 20390TIP3 H117744 3.575 7.851 1.695 0.0541 1.8328 -1.9178 20390TIP3 H217745 3.435 7.907 1.706 -0.4430 0.6003 -1.8304 20391TIP3 OH217746 10.423 0.696 13.532 0.2638 0.2847 -0.2570 20391TIP3 H117747 10.429 0.673 13.439 -0.1008 1.9784 -0.7154 20391TIP3 H217748 10.360 0.633 13.567 1.1318 -1.0224 -0.9062 20392TIP3 OH217749 8.148 2.362 0.424 0.1187 0.5657 0.2659 20392TIP3 H117750 8.077 2.307 0.392 0.5838 0.9932 -1.6499 20392TIP3 H217751 8.227 2.321 0.388 0.5507 1.9017 -0.3521 20393TIP3 OH217752 1.827 3.031 2.525 -0.0023 0.4363 -0.1815 20393TIP3 H117753 1.811 2.940 2.498 -0.0026 0.2933 0.2982 20393TIP3 H217754 1.745 3.059 2.566 -1.0513 1.6040 -2.8471 20394TIP3 OH217755 8.634 3.484 13.198 -0.1863 -0.0628 0.3123 20394TIP3 H117756 8.694 3.557 13.213 -0.5919 0.0912 1.2539 20394TIP3 H217757 8.547 3.520 13.216 -0.4183 -0.6883 0.4596 20395TIP3 OH217758 5.582 9.471 0.921 0.2976 -0.1551 0.0059 20395TIP3 H117759 5.489 9.486 0.904 0.1728 -0.9046 -0.0121 20395TIP3 H217760 5.587 9.380 0.952 0.8430 0.3871 1.5584 20396TIP3 OH217761 8.358 9.360 9.084 0.0184 0.0245 -0.0857 20396TIP3 H117762 8.380 9.452 9.091 -0.2940 0.2105 -1.2850 20396TIP3 H217763 8.379 9.323 9.170 2.4445 0.7171 -0.3172 20397TIP3 OH217764 3.789 3.234 10.473 -0.3659 -0.3802 -0.2438 20397TIP3 H117765 3.751 3.180 10.404 1.7585 -2.2920 -0.0418 20397TIP3 H217766 3.883 3.234 10.454 0.0196 0.8565 1.4441 20398TIP3 OH217767 3.391 4.839 10.791 -0.3158 0.1765 0.2779 20398TIP3 H117768 3.428 4.890 10.863 -2.4929 1.1751 0.7808 20398TIP3 H217769 3.357 4.759 10.833 -3.1398 1.5194 0.7957 20399TIP3 OH217770 4.210 8.055 8.448 -0.0066 0.2016 -0.1955 20399TIP3 H117771 4.208 8.119 8.377 -1.1976 0.8203 0.3552 20399TIP3 H217772 4.161 7.980 8.414 1.0777 -0.2928 -0.7092 20400TIP3 OH217773 3.652 0.213 13.050 -0.3535 -0.3416 0.2710 20400TIP3 H117774 3.626 0.305 13.049 -2.0339 -0.7824 -1.4030 20400TIP3 H217775 3.574 0.167 13.081 0.1622 -1.2958 0.1783 20401TIP3 OH217776 8.350 5.480 12.034 0.6177 -0.4401 -0.5419 20401TIP3 H117777 8.400 5.562 12.034 -2.0247 1.2842 -1.4450 20401TIP3 H217778 8.350 5.452 11.943 -0.0241 -0.4453 -0.5406 20402TIP3 OH217779 9.882 11.484 2.240 0.1408 -0.0675 -0.5331 20402TIP3 H117780 9.946 11.530 2.185 -0.0187 -0.1795 -0.8184 20402TIP3 H217781 9.919 11.396 2.250 1.8120 0.8185 2.2562 20403TIP3 OH217782 5.667 5.053 3.445 -0.9035 -0.1504 -0.2474 20403TIP3 H117783 5.704 4.965 3.444 -2.4688 -0.8498 -1.5608 20403TIP3 H217784 5.699 5.093 3.365 1.3709 1.2542 1.2414 20404TIP3 OH217785 4.244 5.532 10.371 -0.1831 0.1919 0.0938 20404TIP3 H117786 4.307 5.579 10.426 -0.6507 -0.7934 1.5428 20404TIP3 H217787 4.158 5.564 10.399 -0.3908 0.4527 -0.8234 20405TIP3 OH217788 7.475 2.276 13.486 -0.1244 -0.1755 -0.3277 20405TIP3 H117789 7.430 2.359 13.498 1.0430 0.5701 -0.9026 20405TIP3 H217790 7.408 2.209 13.500 -1.3849 0.8929 -1.0847 20406TIP3 OH217791 9.245 9.696 12.425 0.0759 -0.0018 -0.1140 20406TIP3 H117792 9.189 9.632 12.382 -1.0753 0.1394 1.1237 20406TIP3 H217793 9.280 9.749 12.354 -1.3272 -0.1269 -0.9211 20407TIP3 OH217794 7.528 4.330 2.529 -0.2671 0.3996 -0.4941 20407TIP3 H117795 7.619 4.321 2.558 -0.0357 0.8406 -1.0782 20407TIP3 H217796 7.498 4.412 2.569 0.0048 0.9293 -1.3580 20408TIP3 OH217797 2.310 8.120 0.650 -0.4949 -0.6896 0.7241 20408TIP3 H117798 2.226 8.074 0.648 -1.4038 0.7688 2.7070 20408TIP3 H217799 2.294 8.198 0.702 1.3591 1.1996 -1.3241 20409TIP3 OH217800 3.115 6.426 1.736 -0.1294 0.1473 -0.2225 20409TIP3 H117801 3.104 6.520 1.750 0.3223 0.3124 -0.9091 20409TIP3 H217802 3.127 6.417 1.641 2.5937 -0.2800 0.0716 20410TIP3 OH217803 5.108 11.512 3.379 -0.2934 -0.6154 0.0852 20410TIP3 H117804 5.047 11.576 3.414 -0.2072 -1.3621 1.7287 20410TIP3 H217805 5.188 11.562 3.360 -0.3287 -0.1719 1.0609 20411TIP3 OH217806 3.016 1.025 3.630 0.2324 -0.4086 0.0020 20411TIP3 H117807 3.047 0.992 3.545 1.2420 -2.0814 0.9699 20411TIP3 H217808 3.052 0.964 3.694 -1.7491 -0.0507 1.5494 20412TIP3 OH217809 3.595 6.190 2.104 -0.2981 0.2165 -0.2418 20412TIP3 H117810 3.563 6.280 2.110 -0.5529 0.0439 1.2295 20412TIP3 H217811 3.647 6.177 2.183 0.6241 -0.5969 -0.9620 20413TIP3 OH217812 11.191 4.506 10.655 -0.6231 0.0439 -0.3136 20413TIP3 H117813 11.197 4.445 10.582 -1.6007 -1.1839 0.5796 20413TIP3 H217814 11.216 4.591 10.618 1.1015 -0.9321 -1.5099 20414TIP3 OH217815 6.813 1.216 9.738 -0.1465 -0.0270 -0.5452 20414TIP3 H117816 6.887 1.198 9.796 1.7395 -0.0712 -2.7999 20414TIP3 H217817 6.831 1.304 9.705 -1.6119 0.3186 -0.4674 20415TIP3 OH217818 7.459 1.782 1.621 0.0315 0.2389 -0.3927 20415TIP3 H117819 7.419 1.835 1.689 0.5833 1.4111 -0.9420 20415TIP3 H217820 7.391 1.722 1.593 -0.8133 1.0901 -0.1907 20416TIP3 OH217821 7.256 0.632 3.046 0.5205 0.0566 -0.2329 20416TIP3 H117822 7.339 0.677 3.058 0.9945 0.1015 -3.0045 20416TIP3 H217823 7.214 0.678 2.974 -2.4920 0.7117 1.7516 20417TIP3 OH217824 4.097 11.257 3.771 0.3219 0.3843 0.1061 20417TIP3 H117825 4.130 11.305 3.847 2.3787 1.2795 -1.2528 20417TIP3 H217826 4.048 11.323 3.721 0.0843 0.1443 0.0213 20418TIP3 OH217827 2.893 6.287 13.497 0.3255 -0.1063 -0.5954 20418TIP3 H117828 2.859 6.265 13.584 -1.1136 0.0342 -1.0835 20418TIP3 H217829 2.927 6.376 13.505 -1.0646 0.4413 -0.4737 20419TIP3 OH217830 4.840 3.141 11.599 0.3722 -0.4420 -0.5814 20419TIP3 H117831 4.749 3.113 11.600 0.6339 -1.4430 -1.8377 20419TIP3 H217832 4.859 3.157 11.507 0.8639 1.9044 -0.1307 20420TIP3 OH217833 4.974 1.319 11.639 -0.2669 0.1047 0.6607 20420TIP3 H117834 4.918 1.247 11.609 -0.3841 0.9783 -1.3482 20420TIP3 H217835 5.061 1.279 11.647 -0.0095 0.0099 -1.8973 20421TIP3 OH217836 8.897 5.294 9.475 0.4814 0.3571 -0.0049 20421TIP3 H117837 8.906 5.259 9.563 -1.1826 -0.3320 -0.0674 20421TIP3 H217838 8.862 5.382 9.488 2.1986 1.0704 0.0589 20422TIP3 OH217839 6.869 4.029 11.273 -0.0864 0.0208 -0.1763 20422TIP3 H117840 6.896 4.025 11.365 0.1624 0.3091 -0.2345 20422TIP3 H217841 6.932 4.089 11.232 0.3606 -0.8186 -0.7347 20423TIP3 OH217842 8.250 10.667 9.525 0.7960 0.4463 -0.4053 20423TIP3 H117843 8.297 10.586 9.507 0.1382 -0.0348 0.0360 20423TIP3 H217844 8.310 10.717 9.581 0.0623 -0.9559 1.7254 20424TIP3 OH217845 6.387 3.375 4.566 -0.2276 -0.4524 0.0881 20424TIP3 H117846 6.339 3.431 4.504 0.1857 -1.0168 -0.7686 20424TIP3 H217847 6.449 3.434 4.608 -1.0089 0.0890 0.5110 20425TIP3 OH217848 6.793 10.440 2.844 -0.4696 -0.1093 -0.0365 20425TIP3 H117849 6.885 10.446 2.869 -0.1209 -0.6800 -1.1240 20425TIP3 H217850 6.757 10.526 2.865 0.4431 0.3086 -0.1239 20426TIP3 OH217851 9.816 3.169 9.139 -0.0978 0.0860 -0.0764 20426TIP3 H117852 9.737 3.123 9.166 0.6963 -0.2458 1.8604 20426TIP3 H217853 9.797 3.262 9.154 -0.2287 0.0277 0.1136 20427TIP3 OH217854 5.323 10.960 2.221 -0.2141 0.1057 -0.2187 20427TIP3 H117855 5.391 10.930 2.283 0.4287 0.3020 -0.8180 20427TIP3 H217856 5.286 10.879 2.186 0.3783 -0.0087 -0.5995 20428TIP3 OH217857 6.652 6.604 1.290 -0.2674 -0.6382 0.4577 20428TIP3 H117858 6.593 6.533 1.267 -0.8419 -0.8992 2.5715 20428TIP3 H217859 6.600 6.662 1.345 0.7487 0.4141 0.3510 20429TIP3 OH217860 0.451 4.328 12.346 -0.4358 0.0432 -0.3518 20429TIP3 H117861 0.527 4.385 12.355 -0.9135 0.8192 -1.0383 20429TIP3 H217862 0.486 4.239 12.350 0.6435 0.3733 -1.6977 20430TIP3 OH217863 4.301 8.455 8.896 -0.6504 -0.0301 -0.1605 20430TIP3 H117864 4.211 8.486 8.908 -0.7124 -0.7876 1.5223 20430TIP3 H217865 4.304 8.370 8.940 0.4928 -0.7604 -1.5469 20431TIP3 OH217866 7.939 11.489 10.515 -0.2609 0.6069 -0.4007 20431TIP3 H117867 7.981 11.460 10.596 0.4259 2.0385 -0.2124 20431TIP3 H217868 8.002 11.466 10.446 0.3897 1.7925 -0.2278 20432TIP3 OH217869 3.301 3.088 3.846 0.9230 0.6985 0.0653 20432TIP3 H117870 3.330 3.152 3.780 0.7311 2.0102 1.2021 20432TIP3 H217871 3.208 3.108 3.859 -0.0526 -1.9420 -1.8426 20433TIP3 OH217872 5.522 10.831 5.146 0.3213 0.3444 -0.1405 20433TIP3 H117873 5.435 10.841 5.184 0.0212 0.8010 -0.9112 20433TIP3 H217874 5.536 10.912 5.097 0.2655 -0.6138 -1.8091 20434TIP3 OH217875 4.074 4.030 12.836 0.1139 0.1556 -0.5049 20434TIP3 H117876 4.011 3.979 12.888 0.5902 -1.8652 -1.7907 20434TIP3 H217877 4.036 4.118 12.832 0.4599 0.7106 3.8710 20435TIP3 OH217878 6.399 7.733 10.255 -0.0944 0.1262 0.5805 20435TIP3 H117879 6.431 7.655 10.209 -0.6124 -1.3377 2.5826 20435TIP3 H217880 6.306 7.736 10.234 -0.2224 -0.2260 1.0978 20436TIP3 OH217881 7.858 3.089 10.436 -0.6728 0.4471 -0.1285 20436TIP3 H117882 7.841 3.046 10.352 0.4737 -0.2696 -0.0132 20436TIP3 H217883 7.823 3.028 10.502 -0.0306 0.1871 -0.0182 20437TIP3 OH217884 0.639 4.979 13.352 0.0872 -0.0584 -0.5900 20437TIP3 H117885 0.700 5.054 13.351 -1.3078 1.1699 0.7192 20437TIP3 H217886 0.662 4.932 13.432 -0.8983 0.6345 0.1200 20438TIP3 OH217887 7.187 3.535 9.820 -0.3666 0.1420 -0.5294 20438TIP3 H117888 7.122 3.464 9.822 -0.8650 0.5433 -1.5511 20438TIP3 H217889 7.261 3.501 9.870 -1.2820 -0.4062 0.4958 20439TIP3 OH217890 4.474 10.019 0.974 0.4320 0.5419 0.4911 20439TIP3 H117891 4.410 10.013 0.903 3.2353 -0.7896 -2.2044 20439TIP3 H217892 4.495 10.112 0.980 1.0029 0.5833 -1.3939 20440TIP3 OH217893 3.799 2.141 2.445 0.5263 0.2059 -0.0741 20440TIP3 H117894 3.845 2.106 2.522 0.1181 1.9349 1.0288 20440TIP3 H217895 3.867 2.149 2.378 1.4772 0.9615 0.9223 20441TIP3 OH217896 11.627 4.172 10.214 0.7181 0.1695 -0.9042 20441TIP3 H117897 11.590 4.084 10.215 1.8964 -0.3921 -2.2293 20441TIP3 H217898 11.571 4.223 10.272 -1.0017 -1.0430 -1.4349 20442TIP3 OH217899 8.337 7.379 12.349 0.3789 0.0119 0.2558 20442TIP3 H117900 8.260 7.339 12.390 0.4548 -1.2473 -0.7880 20442TIP3 H217901 8.411 7.344 12.398 0.3894 -0.3634 -0.0232 20443TIP3 OH217902 2.178 1.127 12.407 -0.3872 0.3112 -0.4229 20443TIP3 H117903 2.090 1.161 12.390 -0.9263 -1.4472 -1.3969 20443TIP3 H217904 2.164 1.043 12.451 0.7878 -0.1253 -0.8237 20444TIP3 OH217905 8.424 1.180 2.887 -0.3123 -0.1518 0.1528 20444TIP3 H117906 8.501 1.211 2.839 0.2826 -2.3602 -0.4162 20444TIP3 H217907 8.372 1.260 2.902 0.3193 0.9127 -2.6035 20445TIP3 OH217908 0.331 1.951 1.615 0.6164 0.1393 0.4082 20445TIP3 H117909 0.379 1.911 1.543 0.0049 1.4828 -0.8004 20445TIP3 H217910 0.392 2.015 1.652 0.2816 0.7964 -0.1643 20446TIP3 OH217911 4.559 2.427 9.185 0.0020 -0.8181 0.7202 20446TIP3 H117912 4.561 2.466 9.097 0.2739 0.3412 1.2270 20446TIP3 H217913 4.534 2.336 9.170 1.7557 -1.1171 -0.7284 20447TIP3 OH217914 2.081 6.314 1.561 0.3779 0.0447 -0.3111 20447TIP3 H117915 2.015 6.335 1.627 2.4263 1.6322 1.3810 20447TIP3 H217916 2.103 6.222 1.576 -0.0007 0.0786 0.4727 20448TIP3 OH217917 1.747 0.821 1.089 0.6263 -0.2642 -0.2013 20448TIP3 H117918 1.652 0.810 1.094 0.5455 0.7921 2.0723 20448TIP3 H217919 1.779 0.738 1.054 -1.0108 -1.4887 1.0114 20449TIP3 OH217920 3.719 5.720 4.966 0.4158 -0.3897 -0.7127 20449TIP3 H117921 3.661 5.725 5.042 1.5265 -0.3859 0.1630 20449TIP3 H217922 3.670 5.670 4.901 -0.6227 -0.2471 -0.0621 20450TIP3 OH217923 10.631 0.350 3.496 0.2579 0.7758 -0.3118 20450TIP3 H117924 10.571 0.365 3.424 0.1436 1.3181 -0.1102 20450TIP3 H217925 10.716 0.383 3.465 0.2163 0.9768 -0.2108 20451TIP3 OH217926 3.945 6.611 11.002 0.0139 0.1860 -0.4832 20451TIP3 H117927 3.919 6.698 10.973 -1.2238 -0.2853 -0.8400 20451TIP3 H217928 4.022 6.627 11.057 -0.6192 1.5833 0.0668 20452TIP3 OH217929 7.890 10.635 11.678 0.2928 0.1544 0.8143 20452TIP3 H117930 7.983 10.612 11.679 -0.1695 -1.8789 0.4752 20452TIP3 H217931 7.859 10.611 11.765 -0.5779 -2.3706 -0.1076 20453TIP3 OH217932 5.532 8.451 1.235 0.2568 0.2980 -0.1112 20453TIP3 H117933 5.617 8.427 1.270 1.0767 1.4952 -1.2096 20453TIP3 H217934 5.540 8.439 1.141 -0.9550 -0.0379 -0.1936 20454TIP3 OH217935 1.304 5.641 1.114 0.3709 0.0806 0.5927 20454TIP3 H117936 1.316 5.547 1.100 -1.9848 -0.2676 0.5912 20454TIP3 H217937 1.393 5.676 1.116 1.2959 -2.0887 0.2634 20455TIP3 OH217938 5.915 2.243 11.040 0.2195 0.5374 -0.3137 20455TIP3 H117939 6.003 2.271 11.063 0.4710 -0.4934 0.0053 20455TIP3 H217940 5.863 2.260 11.119 0.5429 -0.6127 0.1618 20456TIP3 OH217941 10.393 8.442 9.969 -0.5741 -0.0173 0.1378 20456TIP3 H117942 10.319 8.396 10.007 -0.5480 0.7620 1.1652 20456TIP3 H217943 10.360 8.475 9.885 -0.8222 -1.2215 -0.2462 20457TIP3 OH217944 4.380 7.875 12.016 0.1274 -0.3276 0.2446 20457TIP3 H117945 4.328 7.900 11.940 -1.5013 -1.0673 1.0722 20457TIP3 H217946 4.387 7.780 12.010 0.5691 -0.3238 0.6575 20458TIP3 OH217947 5.973 0.910 0.440 -0.2803 -0.1775 1.1762 20458TIP3 H117948 5.923 0.840 0.397 0.9942 -0.3915 -0.0042 20458TIP3 H217949 5.917 0.937 0.513 -2.2662 -0.2047 -0.2487 20459TIP3 OH217950 3.628 0.951 1.133 -0.1730 0.4522 -0.0516 20459TIP3 H117951 3.703 0.892 1.134 -0.8775 -0.4831 1.0727 20459TIP3 H217952 3.618 0.976 1.041 1.1484 0.1376 -0.2999 20460TIP3 OH217953 6.878 6.517 0.835 -0.1194 0.6582 0.1449 20460TIP3 H117954 6.921 6.449 0.783 -0.0645 0.4874 0.4093 20460TIP3 H217955 6.851 6.471 0.915 -2.7739 0.1815 -0.9105 20461TIP3 OH217956 8.765 6.328 12.736 0.1515 -0.3137 0.3909 20461TIP3 H117957 8.754 6.241 12.774 -1.7828 -0.2001 0.2295 20461TIP3 H217958 8.679 6.347 12.698 0.7155 1.4293 -0.0632 20462TIP3 OH217959 4.875 11.274 10.660 0.3304 -0.1768 0.1749 20462TIP3 H117960 4.897 11.297 10.570 0.1187 -2.6269 -0.5730 20462TIP3 H217961 4.959 11.259 10.703 0.3969 -0.4807 -0.0578 20463TIP3 OH217962 2.086 8.632 11.508 0.0448 0.1729 -0.3242 20463TIP3 H117963 2.068 8.625 11.601 -0.6497 1.6337 -0.3356 20463TIP3 H217964 2.138 8.711 11.498 -1.0280 0.8017 -1.3030 20464TIP3 OH217965 4.532 5.097 12.386 0.0347 0.4266 -0.0754 20464TIP3 H117966 4.599 5.067 12.447 0.9385 0.8935 -0.8163 20464TIP3 H217967 4.465 5.028 12.388 0.3336 0.1533 0.9785 20465TIP3 OH217968 4.947 9.734 4.556 0.2796 -0.8808 0.4403 20465TIP3 H117969 5.040 9.741 4.536 0.0760 -0.1601 -0.3247 20465TIP3 H217970 4.931 9.801 4.623 0.1710 -0.4824 0.0208 20466TIP3 OH217971 8.391 1.637 0.842 0.1070 -0.0145 0.0283 20466TIP3 H117972 8.479 1.648 0.806 0.1591 2.7683 0.7226 20466TIP3 H217973 8.371 1.545 0.830 0.9512 0.1635 -5.0502 20467TIP3 OH217974 4.531 11.300 2.139 -0.3592 -0.0445 0.2558 20467TIP3 H117975 4.569 11.220 2.175 -1.4838 0.0599 1.7853 20467TIP3 H217976 4.567 11.370 2.193 -0.9972 0.2639 0.2921 20468TIP3 OH217977 10.793 8.840 0.699 -0.4411 -0.5523 0.1493 20468TIP3 H117978 10.748 8.904 0.643 -0.3794 -0.6888 -0.0606 20468TIP3 H217979 10.732 8.824 0.771 -0.0818 0.4313 0.6995 20469TIP3 OH217980 1.385 6.917 3.958 -0.1535 0.1346 -0.4489 20469TIP3 H117981 1.336 6.913 3.876 0.4784 -1.2652 -0.7726 20469TIP3 H217982 1.342 6.853 4.015 1.4457 -1.3511 -0.8451 20470TIP3 OH217983 2.989 2.303 2.622 0.5994 -0.0453 0.2559 20470TIP3 H117984 3.027 2.223 2.658 2.3674 0.5228 -0.2308 20470TIP3 H217985 2.988 2.364 2.696 2.1193 0.3998 -0.0337 20471TIP3 OH217986 1.037 0.273 1.950 -0.3342 0.3598 -0.1467 20471TIP3 H117987 1.002 0.194 1.990 -1.3555 0.7015 -0.3137 20471TIP3 H217988 1.063 0.328 2.024 0.6278 -0.2220 -0.0351 20472TIP3 OH217989 0.886 2.021 0.916 0.0970 -0.8294 -0.4306 20472TIP3 H117990 0.867 1.934 0.882 -0.5597 -0.3042 -1.4433 20472TIP3 H217991 0.824 2.079 0.872 0.5961 0.1734 0.1378 20473TIP3 OH217992 9.516 8.720 11.356 -0.2060 -0.0512 -0.3643 20473TIP3 H117993 9.569 8.641 11.367 0.3516 0.2701 -0.6558 20473TIP3 H217994 9.536 8.750 11.267 -2.0309 -0.7391 -1.0369 20474TIP3 OH217995 10.130 10.937 11.252 -0.1252 -0.9619 0.3858 20474TIP3 H117996 10.089 10.853 11.272 1.3323 -1.5307 1.1674 20474TIP3 H217997 10.217 10.931 11.292 -0.2425 1.2046 1.0920 20475TIP3 OH217998 6.879 4.861 13.487 -0.4678 -0.3318 0.2055 20475TIP3 H117999 6.835 4.777 13.479 0.9580 -1.1113 0.1445 20475TIP3 H218000 6.967 4.839 13.518 0.3856 1.0133 -1.1206 20476TIP3 OH218001 1.131 0.505 0.095 -0.3807 0.2979 0.0257 20476TIP3 H118002 1.118 0.416 0.062 -0.8350 0.9262 -1.5517 20476TIP3 H218003 1.043 0.533 0.122 0.1551 -0.6860 3.2090 20477TIP3 OH218004 5.278 9.807 9.557 -0.6744 0.1364 -0.1899 20477TIP3 H118005 5.273 9.879 9.619 -0.4765 1.4331 -1.6098 20477TIP3 H218006 5.357 9.759 9.581 0.0780 1.3462 -0.1917 20478TIP3 OH218007 1.451 10.056 12.859 0.2556 -0.1544 0.6560 20478TIP3 H118008 1.459 9.974 12.908 0.1170 0.1330 1.1718 20478TIP3 H218009 1.364 10.089 12.882 -0.7419 -1.0861 -1.4874 20479TIP3 OH218010 9.934 11.530 8.385 0.0668 0.2776 -0.1951 20479TIP3 H118011 9.992 11.492 8.451 -0.0103 1.6847 0.7226 20479TIP3 H218012 9.887 11.455 8.349 0.0870 -0.5402 1.3794 20480TIP3 OH218013 2.779 2.746 9.878 0.4525 0.0807 0.8505 20480TIP3 H118014 2.873 2.749 9.857 0.9842 -2.0880 2.5237 20480TIP3 H218015 2.775 2.700 9.961 -2.2081 -1.4625 -0.0087 20481TIP3 OH218016 4.679 6.963 2.625 -0.3798 0.4794 -0.1580 20481TIP3 H118017 4.737 7.040 2.620 0.8724 -0.4844 -1.2639 20481TIP3 H218018 4.739 6.889 2.639 -1.6666 -0.2011 2.3252 20482TIP3 OH218019 1.818 3.928 12.358 -0.3936 -0.0482 0.4201 20482TIP3 H118020 1.846 3.943 12.268 1.0168 -0.1573 0.8166 20482TIP3 H218021 1.787 3.837 12.358 -0.1100 -0.1468 0.1200 20483TIP3 OH218022 9.101 3.651 9.206 -0.1950 0.1469 -0.5690 20483TIP3 H118023 9.172 3.588 9.193 -1.8320 -1.9124 -0.0498 20483TIP3 H218024 9.118 3.720 9.141 0.1153 -2.2620 -3.2374 20484TIP3 OH218025 4.094 4.067 1.788 -0.2352 0.1130 -0.1654 20484TIP3 H118026 4.128 4.120 1.860 1.2994 0.1696 -0.8914 20484TIP3 H218027 4.115 4.117 1.709 -3.2816 0.8108 -0.6336 20485TIP3 OH218028 0.471 2.549 1.632 0.2264 -0.3543 -0.1252 20485TIP3 H118029 0.443 2.530 1.543 0.6249 1.7785 -0.7635 20485TIP3 H218030 0.555 2.593 1.621 0.4011 -0.2884 1.3322 20486TIP3 OH218031 8.035 3.198 13.346 -0.0948 0.1677 -0.0834 20486TIP3 H118032 8.065 3.281 13.383 -0.0487 0.5197 -0.8985 20486TIP3 H218033 8.092 3.132 13.386 -1.2065 0.3181 1.8553 20487TIP3 OH218034 9.053 4.249 11.616 -0.2808 0.0439 -0.3961 20487TIP3 H118035 9.067 4.285 11.529 0.1917 -0.1010 -0.3851 20487TIP3 H218036 8.958 4.241 11.624 -0.3859 1.1335 -0.4527 20488TIP3 OH218037 9.996 6.826 3.749 0.2383 -0.2194 0.1107 20488TIP3 H118038 10.074 6.839 3.802 -0.3310 -0.1443 0.9525 20488TIP3 H218039 9.940 6.902 3.768 -1.7820 -2.1698 2.6897 20489TIP3 OH218040 8.780 10.383 0.808 0.4841 0.5074 -0.7560 20489TIP3 H118041 8.775 10.478 0.822 -0.0066 0.6074 -1.5776 20489TIP3 H218042 8.689 10.357 0.790 0.4643 -0.2720 0.3834 20490TIP3 OH218043 0.474 7.554 4.358 -0.0105 -0.1717 0.6656 20490TIP3 H118044 0.548 7.607 4.387 1.4122 -1.3832 -0.5890 20490TIP3 H218045 0.487 7.469 4.400 0.4952 -1.0438 -1.1618 20491TIP3 OH218046 11.616 8.833 4.016 -0.1837 -0.1619 0.1764 20491TIP3 H118047 11.598 8.903 4.078 -0.0862 -0.0090 0.0309 20491TIP3 H218048 11.560 8.761 4.044 0.6557 -0.4782 1.1220 20492TIP3 OH218049 10.741 9.149 3.730 0.1459 0.0355 0.0717 20492TIP3 H118050 10.673 9.177 3.669 0.7188 0.7321 -0.2626 20492TIP3 H218051 10.724 9.057 3.745 -0.3974 0.0179 -0.6300 20493TIP3 OH218052 0.327 7.873 1.251 -0.1254 -0.6345 0.9646 20493TIP3 H118053 0.267 7.800 1.240 0.9982 -1.4745 0.2679 20493TIP3 H218054 0.364 7.860 1.338 -0.6454 -0.3291 1.2390 20494TIP3 OH218055 6.645 0.890 1.480 0.1897 0.2939 0.1071 20494TIP3 H118056 6.596 0.846 1.549 -1.7407 0.6193 -0.9865 20494TIP3 H218057 6.644 0.829 1.406 -0.5389 1.1970 -0.6639 20495TIP3 OH218058 1.943 3.247 3.541 0.0725 -0.1571 0.4159 20495TIP3 H118059 1.882 3.190 3.494 -0.6785 -0.3313 1.5653 20495TIP3 H218060 1.949 3.325 3.486 1.0229 -1.2546 -1.1263 20496TIP3 OH218061 1.910 4.744 1.461 0.8490 0.8416 -0.0609 20496TIP3 H118062 1.996 4.704 1.470 1.4568 2.2903 0.8497 20496TIP3 H218063 1.916 4.827 1.508 -0.9809 1.0883 -0.1609 20497TIP3 OH218064 11.581 3.017 1.136 -0.2402 -0.1452 -0.2080 20497TIP3 H118065 11.557 3.010 1.228 -2.5348 1.6346 -0.5809 20497TIP3 H218066 11.529 2.948 1.093 0.3616 -0.5716 -0.2639 20498TIP3 OH218067 3.836 1.734 0.601 0.8564 0.1017 -0.4927 20498TIP3 H118068 3.843 1.698 0.689 0.2125 0.7518 -0.1582 20498TIP3 H218069 3.881 1.818 0.605 1.1819 -0.0488 -0.8994 20499TIP3 OH218070 6.806 9.835 0.718 -0.3609 -0.3214 -0.4222 20499TIP3 H118071 6.845 9.753 0.749 -2.1510 -1.0693 -0.0288 20499TIP3 H218072 6.859 9.904 0.759 0.2273 -1.2942 0.4885 20500TIP3 OH218073 9.949 4.946 10.105 -0.0525 0.2318 1.0730 20500TIP3 H118074 9.900 5.019 10.069 -0.1420 -0.4312 -0.1842 20500TIP3 H218075 10.037 4.954 10.067 0.5407 0.8150 2.4968 20501TIP3 OH218076 4.476 0.940 3.792 0.0788 -0.1744 0.7242 20501TIP3 H118077 4.498 0.863 3.845 -0.0869 0.4776 1.7769 20501TIP3 H218078 4.464 0.906 3.703 0.5211 -1.2764 1.0723 20502TIP3 OH218079 4.081 9.031 2.293 -0.4096 -0.2650 -0.2108 20502TIP3 H118080 4.083 9.008 2.386 0.4717 -0.2718 -0.2280 20502TIP3 H218081 3.989 9.022 2.269 -1.1823 2.3751 1.3013 20503TIP3 OH218082 5.209 0.788 13.106 0.0777 0.3931 0.2518 20503TIP3 H118083 5.241 0.878 13.097 0.8611 0.0384 -0.8091 20503TIP3 H218084 5.222 0.750 13.019 -0.9592 -0.5187 0.4836 20504TIP3 OH218085 2.135 2.779 0.831 -0.6397 -0.0566 0.2734 20504TIP3 H118086 2.126 2.874 0.840 -1.7552 -0.3163 3.0102 20504TIP3 H218087 2.229 2.763 0.833 -0.3877 1.0095 -1.1933 20505TIP3 OH218088 0.556 7.479 9.371 -0.3420 -0.6328 0.2959 20505TIP3 H118089 0.562 7.401 9.315 0.3559 -1.3436 1.3320 20505TIP3 H218090 0.492 7.535 9.327 0.0244 -1.2608 -1.0997 20506TIP3 OH218091 5.968 7.352 12.119 -0.9015 0.2810 0.0176 20506TIP3 H118092 5.993 7.420 12.057 -1.0353 -0.6310 -1.0767 20506TIP3 H218093 5.887 7.384 12.158 0.1394 1.7128 1.1185 20507TIP3 OH218094 3.444 3.505 8.678 0.0633 -0.2019 0.1647 20507TIP3 H118095 3.491 3.428 8.709 2.6255 1.0323 -0.3862 20507TIP3 H218096 3.418 3.483 8.588 1.5542 -0.1433 -0.3029 20508TIP3 OH218097 3.813 3.594 2.622 -0.3466 -0.0820 0.8234 20508TIP3 H118098 3.881 3.539 2.584 -1.9118 -1.2076 -0.4872 20508TIP3 H218099 3.733 3.568 2.577 -1.6537 1.2420 2.2525 20509TIP3 OH218100 3.008 9.116 2.365 0.5936 0.1243 0.3518 20509TIP3 H118101 2.992 9.180 2.296 -0.8392 -0.6460 -0.0740 20509TIP3 H218102 3.103 9.115 2.376 0.6363 2.7971 0.8418 20510TIP3 OH218103 2.978 7.555 10.996 -0.1512 0.4977 0.0694 20510TIP3 H118104 2.977 7.650 10.983 -1.1315 0.3814 -0.8660 20510TIP3 H218105 2.957 7.519 10.909 4.0172 -0.7421 -0.6809 20511TIP3 OH218106 6.592 4.396 3.508 0.6988 0.5592 -0.0479 20511TIP3 H118107 6.566 4.354 3.590 0.7537 1.6849 0.5647 20511TIP3 H218108 6.541 4.351 3.440 0.1502 0.0660 0.6801 20512TIP3 OH218109 3.979 7.213 11.023 0.0100 -0.4390 0.5481 20512TIP3 H118110 4.074 7.212 11.012 -0.0663 -1.3484 -0.1151 20512TIP3 H218111 3.948 7.284 10.966 0.2645 -0.3323 0.5452 20513TIP3 OH218112 7.561 4.616 0.827 -0.4413 0.0452 0.1736 20513TIP3 H118113 7.626 4.578 0.887 -0.3783 1.6566 1.2020 20513TIP3 H218114 7.482 4.625 0.881 -1.0524 -0.4480 -0.6187 20514TIP3 OH218115 3.442 4.214 12.998 0.5957 -0.8075 -0.7067 20514TIP3 H118116 3.464 4.200 13.090 0.3889 -1.8691 -0.8058 20514TIP3 H218117 3.487 4.295 12.975 -0.4351 0.2149 0.6771 20515TIP3 OH218118 6.903 3.978 0.308 -0.1844 0.3734 -0.6299 20515TIP3 H118119 6.908 3.939 0.220 -0.7975 1.7342 -1.3020 20515TIP3 H218120 6.809 3.981 0.327 -0.1989 2.0852 -0.8782 20516TIP3 OH218121 6.083 1.727 9.898 -0.1615 -0.6383 -0.7207 20516TIP3 H118122 6.113 1.693 9.983 -0.7144 -0.6063 -0.5118 20516TIP3 H218123 6.125 1.813 9.890 0.0198 -0.7109 -0.5576 20517TIP3 OH218124 9.683 2.136 1.040 0.5330 -0.0034 0.2911 20517TIP3 H118125 9.605 2.144 1.094 0.9691 -0.4613 0.9967 20517TIP3 H218126 9.656 2.171 0.954 -1.1727 -2.3526 -0.2187 20518TIP3 OH218127 9.164 5.493 0.225 0.1675 0.3187 0.4572 20518TIP3 H118128 9.104 5.443 0.170 0.3003 0.4602 0.1814 20518TIP3 H218129 9.183 5.435 0.299 0.0515 0.0974 0.3144 20519TIP3 OH218130 4.359 4.107 0.253 0.3156 0.6299 -0.5166 20519TIP3 H118131 4.308 4.027 0.267 0.1940 0.9121 0.8281 20519TIP3 H218132 4.377 4.108 0.159 0.8986 -1.3276 -0.4762 20520TIP3 OH218133 2.686 8.035 12.235 -0.3689 -0.1844 0.3928 20520TIP3 H118134 2.672 8.066 12.324 -1.4301 -0.0820 0.2026 20520TIP3 H218135 2.752 8.094 12.199 -0.6734 0.4118 0.7872 20521TIP3 OH218136 9.421 3.087 1.283 0.4430 -0.2944 0.2782 20521TIP3 H118137 9.328 3.064 1.279 -0.0407 1.5962 -0.3345 20521TIP3 H218138 9.464 3.029 1.221 0.0442 -2.6533 2.0880 20522TIP3 OH218139 9.187 3.005 11.742 0.0565 -0.6179 -0.2457 20522TIP3 H118140 9.204 3.068 11.812 0.0352 0.4698 -1.1861 20522TIP3 H218141 9.104 3.035 11.703 0.8312 -0.2750 -1.6949 20523TIP3 OH218142 1.658 5.917 1.632 0.0244 -0.2323 0.3900 20523TIP3 H118143 1.713 5.965 1.693 2.4930 -1.7943 -0.4672 20523TIP3 H218144 1.693 5.828 1.633 0.6258 -0.2176 -3.7337 20524TIP3 OH218145 4.923 3.037 13.500 0.2278 0.2249 -0.2075 20524TIP3 H118146 4.935 3.027 13.595 -0.1958 -1.7607 -0.3356 20524TIP3 H218147 5.011 3.031 13.463 0.1139 -2.4557 -0.1845 20525TIP3 OH218148 7.946 0.535 11.569 -0.0386 0.2236 0.4200 20525TIP3 H118149 7.858 0.513 11.537 0.4855 -0.5763 -0.5048 20525TIP3 H218150 7.984 0.588 11.499 0.4165 0.1142 0.5815 20526TIP3 OH218151 8.077 6.330 12.071 -0.4939 -0.4144 0.6843 20526TIP3 H118152 8.066 6.375 11.987 0.2651 1.2385 1.4131 20526TIP3 H218153 8.104 6.400 12.131 -3.3421 -1.0608 2.8924 20527TIP3 OH218154 4.989 0.912 0.419 -0.2607 0.2988 -0.1122 20527TIP3 H118155 4.953 0.915 0.330 0.6443 -0.9340 -0.5390 20527TIP3 H218156 4.924 0.865 0.470 0.1238 -0.7713 -0.5875 20528TIP3 OH218157 1.969 5.745 10.084 -0.4464 0.0359 0.5133 20528TIP3 H118158 1.878 5.767 10.104 -0.4104 0.9355 -0.2311 20528TIP3 H218159 2.001 5.821 10.036 0.6375 -0.3686 0.5818 20529TIP3 OH218160 3.837 3.509 0.148 -0.2961 0.2003 0.0283 20529TIP3 H118161 3.887 3.484 0.225 2.1968 2.2388 -0.7817 20529TIP3 H218162 3.896 3.490 0.074 -2.2312 -0.8183 -1.3719 20530TIP3 OH218163 6.746 2.678 1.185 -0.1180 -0.2777 -0.1318 20530TIP3 H118164 6.666 2.728 1.202 -0.0949 0.3631 -1.7176 20530TIP3 H218165 6.782 2.660 1.271 0.1470 2.8527 0.5281 20531TIP3 OH218166 -0.019 5.478 10.465 -0.2974 0.1304 -0.0520 20531TIP3 H118167 0.036 5.450 10.391 -0.4590 0.7592 -0.4180 20531TIP3 H218168 0.003 5.417 10.535 1.5019 0.8849 0.0856 20532TIP3 OH218169 6.041 2.392 0.443 -0.9185 -0.2319 -0.5254 20532TIP3 H118170 6.094 2.349 0.376 1.2793 2.7218 -0.8808 20532TIP3 H218171 5.978 2.444 0.394 -0.2435 0.8105 -0.3332 20533TIP3 OH218172 3.647 0.436 9.402 0.2432 0.1451 0.1440 20533TIP3 H118173 3.672 0.470 9.316 -1.7649 0.6592 -0.2751 20533TIP3 H218174 3.602 0.509 9.444 1.1337 -0.1206 1.6460 20534TIP3 OH218175 8.312 9.252 11.301 -0.7207 -0.4676 0.4498 20534TIP3 H118176 8.258 9.289 11.231 0.8836 -0.6392 -0.9570 20534TIP3 H218177 8.382 9.316 11.315 -0.3870 -0.9564 1.0914 20535TIP3 OH218178 8.374 2.710 4.290 -0.4425 -0.7789 -0.4542 20535TIP3 H118179 8.429 2.654 4.237 -0.8302 -1.2800 -0.3326 20535TIP3 H218180 8.318 2.756 4.227 -2.9724 -3.5239 -0.4245 20536TIP3 OH218181 3.070 1.860 12.922 0.1503 -0.6428 0.3167 20536TIP3 H118182 3.058 1.806 12.844 0.4231 -1.3284 0.7362 20536TIP3 H218183 3.160 1.891 12.917 -0.0205 -0.1913 0.0534 20537TIP3 OH218184 2.286 3.584 1.270 0.1228 0.0804 -0.6924 20537TIP3 H118185 2.324 3.568 1.356 2.5362 0.3674 -1.6295 20537TIP3 H218186 2.329 3.664 1.240 -1.1525 0.3366 -1.9309 20538TIP3 OH218187 10.814 2.213 2.711 -0.4938 -0.2579 -0.5918 20538TIP3 H118188 10.891 2.174 2.752 -0.0998 0.6956 -0.3823 20538TIP3 H218189 10.783 2.147 2.649 0.7017 -0.5153 -0.9416 20539TIP3 OH218190 7.813 5.511 11.641 0.3349 -0.6080 -0.4589 20539TIP3 H118191 7.875 5.490 11.571 0.1801 0.8081 -1.0648 20539TIP3 H218192 7.865 5.563 11.703 0.5429 -2.0859 0.6464 20540TIP3 OH218193 9.647 0.266 13.463 -0.0789 -0.4598 0.2540 20540TIP3 H118194 9.702 0.287 13.539 -2.3159 1.3055 1.5022 20540TIP3 H218195 9.689 0.312 13.390 0.8486 -0.2712 0.8853 20541TIP3 OH218196 9.682 8.086 9.112 -0.2266 0.0641 0.5597 20541TIP3 H118197 9.723 8.023 9.171 -0.4262 -0.8370 -0.2420 20541TIP3 H218198 9.733 8.167 9.124 0.3932 -0.4108 1.1803 20542TIP3 OH218199 4.910 0.457 12.701 0.1401 0.9184 0.0117 20542TIP3 H118200 4.826 0.490 12.668 -1.6806 -2.3654 0.9860 20542TIP3 H218201 4.972 0.474 12.630 -2.1816 0.1097 -2.3507 20543TIP3 OH218202 6.268 0.081 12.770 -0.4095 -0.1575 0.4570 20543TIP3 H118203 6.238 0.104 12.682 -0.7381 0.0462 0.6195 20543TIP3 H218204 6.316 0.158 12.800 -0.0472 -0.3360 0.3486 20544TIP3 OH218205 8.140 8.095 12.565 0.5765 0.0270 0.0708 20544TIP3 H118206 8.213 8.046 12.526 -0.1819 -1.6428 0.6344 20544TIP3 H218207 8.161 8.100 12.658 0.6569 0.8099 0.0126 20545TIP3 OH218208 9.928 3.368 8.863 -0.5913 0.3088 0.3728 20545TIP3 H118209 9.858 3.334 8.807 -1.6684 1.3775 1.0143 20545TIP3 H218210 9.882 3.403 8.939 0.7464 0.0617 1.3190 20546TIP3 OH218211 10.637 2.335 10.731 0.1622 -0.2695 -0.4233 20546TIP3 H118212 10.554 2.380 10.745 -0.4092 -1.2043 -0.6774 20546TIP3 H218213 10.702 2.388 10.777 -0.5120 0.6849 -0.5513 20547TIP3 OH218214 10.545 1.271 10.422 -0.5434 -0.3138 0.2686 20547TIP3 H118215 10.449 1.279 10.415 -0.3511 1.4108 -1.6076 20547TIP3 H218216 10.559 1.223 10.503 -3.0156 -1.0600 0.3531 20548TIP3 OH218217 10.555 0.762 11.738 0.8202 0.0497 -0.1981 20548TIP3 H118218 10.645 0.784 11.715 0.9859 -0.0916 0.2985 20548TIP3 H218219 10.562 0.683 11.792 0.2923 -0.7875 -1.3008 20549TIP3 OH218220 7.950 7.901 0.978 0.6100 0.3619 -0.1308 20549TIP3 H118221 7.877 7.875 1.034 -0.1869 0.4720 -1.0795 20549TIP3 H218222 7.997 7.967 1.028 -0.1269 0.5129 0.3759 20550TIP3 OH218223 4.019 10.850 1.821 -0.2151 0.1537 -0.4195 20550TIP3 H118224 3.966 10.904 1.761 -0.5808 0.4127 0.1330 20550TIP3 H218225 3.984 10.869 1.908 0.0254 -0.5554 -0.1612 20551TIP3 OH218226 8.741 8.938 0.054 -0.1587 0.2505 -0.8575 20551TIP3 H118227 8.805 8.978 0.113 -0.2579 -0.4039 -0.2880 20551TIP3 H218228 8.777 8.953 -0.034 1.5065 -1.2856 -0.5030 20552TIP3 OH218229 1.531 10.901 4.193 -0.1232 0.3019 -0.1417 20552TIP3 H118230 1.520 10.809 4.171 -1.7803 -0.1566 2.2091 20552TIP3 H218231 1.479 10.913 4.273 1.5223 2.8414 0.6768 20553TIP3 OH218232 1.542 3.530 3.516 -0.4711 0.0064 0.1423 20553TIP3 H118233 1.544 3.625 3.509 -1.7356 -0.0669 -2.1043 20553TIP3 H218234 1.548 3.513 3.610 -0.0977 2.2842 0.5827 20554TIP3 OH218235 7.661 3.185 3.344 0.5205 0.3261 -0.3435 20554TIP3 H118236 7.669 3.117 3.411 -1.7504 -0.5111 -0.8314 20554TIP3 H218237 7.697 3.264 3.385 1.3265 -0.6898 0.9907 20555TIP3 OH218238 3.821 6.726 1.017 0.5247 0.3841 0.3983 20555TIP3 H118239 3.800 6.718 0.924 -0.7262 0.5867 0.6341 20555TIP3 H218240 3.913 6.750 1.020 0.3083 1.4728 -0.8276 20556TIP3 OH218241 7.169 1.319 4.175 -0.6326 -0.0156 -0.0895 20556TIP3 H118242 7.117 1.333 4.254 -1.9910 -1.3398 -0.7088 20556TIP3 H218243 7.182 1.224 4.171 -0.1226 0.0802 -1.1667 20557TIP3 OH218244 8.555 5.706 13.260 0.0379 -0.4940 -0.2967 20557TIP3 H118245 8.533 5.613 13.267 0.3832 -0.4880 1.3246 20557TIP3 H218246 8.563 5.736 13.351 -1.5106 1.4927 -0.7476 20558TIP3 OH218247 8.150 0.689 10.958 -0.2025 -0.1284 -0.5240 20558TIP3 H118248 8.190 0.618 10.907 0.6998 0.2538 -0.3587 20558TIP3 H218249 8.056 0.677 10.945 -0.2330 -2.8278 1.4095 20559TIP3 OH218250 11.232 7.153 13.270 -0.1664 0.0650 0.0723 20559TIP3 H118251 11.233 7.247 13.249 0.1376 -0.2107 -1.2911 20559TIP3 H218252 11.144 7.137 13.302 -0.2105 0.8277 0.3601 20560TIP3 OH218253 9.570 4.204 0.504 0.1252 -0.2126 -0.6577 20560TIP3 H118254 9.538 4.176 0.590 0.8038 1.8649 0.3418 20560TIP3 H218255 9.638 4.140 0.483 -1.2919 -1.8270 -0.5573 20561TIP3 OH218256 5.337 7.528 3.014 0.0566 -0.3447 -0.1421 20561TIP3 H118257 5.242 7.535 3.007 0.1395 0.8833 -0.2007 20561TIP3 H218258 5.355 7.544 3.107 0.1031 -2.1450 0.1918 20562TIP3 OH218259 7.610 2.415 11.986 -0.1197 -0.2497 -0.0521 20562TIP3 H118260 7.611 2.368 12.070 -1.1990 -0.4416 -0.1273 20562TIP3 H218261 7.517 2.424 11.965 0.1229 -1.5344 -1.9613 20563TIP3 OH218262 8.334 5.919 1.998 0.1073 0.6634 -0.4758 20563TIP3 H118263 8.324 5.976 2.075 0.7024 -1.8807 1.6085 20563TIP3 H218264 8.332 5.831 2.033 0.3549 -0.6422 -3.4558 20564TIP3 OH218265 7.647 8.813 3.619 0.0473 0.0515 -0.1583 20564TIP3 H118266 7.592 8.743 3.654 1.2262 -0.3510 0.9514 20564TIP3 H218267 7.586 8.884 3.599 -0.9160 -0.4938 0.7680 20565TIP3 OH218268 0.146 3.063 10.740 0.0494 0.4298 -0.1402 20565TIP3 H118269 0.216 3.031 10.796 2.0350 1.1223 -2.0753 20565TIP3 H218270 0.168 3.155 10.725 -2.2198 1.1311 0.5051 20566TIP3 OH218271 5.050 11.250 8.604 -0.2292 0.4435 -0.4768 20566TIP3 H118272 5.124 11.290 8.559 0.5139 2.6591 2.4421 20566TIP3 H218273 4.981 11.316 8.602 -0.8688 -0.1945 -0.0762 20567TIP3 OH218274 6.217 9.854 3.471 -0.2200 0.4063 0.3266 20567TIP3 H118275 6.230 9.826 3.381 -0.4893 -2.2390 1.0235 20567TIP3 H218276 6.266 9.936 3.479 2.4044 -0.8764 -1.4006 20568TIP3 OH218277 8.806 4.716 4.642 0.1740 0.1721 0.4046 20568TIP3 H118278 8.710 4.719 4.633 0.2608 -0.4137 -0.8429 20568TIP3 H218279 8.823 4.628 4.676 0.3599 -0.2180 -0.6859 20569TIP3 OH218280 4.323 5.902 10.289 0.4283 0.1788 0.1005 20569TIP3 H118281 4.233 5.868 10.283 0.4270 -0.1771 1.6017 20569TIP3 H218282 4.375 5.839 10.240 -0.1636 0.5648 -1.0677 20570TIP3 OH218283 11.583 3.541 0.741 -0.4186 0.0940 0.1359 20570TIP3 H118284 11.609 3.496 0.822 0.6449 0.7053 0.1441 20570TIP3 H218285 11.487 3.540 0.744 -0.4438 -1.9732 0.2310 20571TIP3 OH218286 6.835 5.629 3.068 0.5311 -0.2471 -0.0335 20571TIP3 H118287 6.760 5.585 3.109 -0.9229 1.5414 -0.6344 20571TIP3 H218288 6.827 5.608 2.975 1.1572 -0.5510 -0.0237 20572TIP3 OH218289 3.478 4.302 0.006 0.2228 -0.5334 0.1158 20572TIP3 H118290 3.433 4.291 0.090 -0.1929 -2.1413 -0.2714 20572TIP3 H218291 3.561 4.345 0.029 -0.7213 0.8564 1.0621 20573TIP3 OH218292 1.724 5.599 10.336 0.6320 0.4788 -0.2291 20573TIP3 H118293 1.750 5.521 10.384 -1.4633 -0.5854 -0.6849 20573TIP3 H218294 1.728 5.670 10.400 -2.3580 -0.9274 1.7126 20574TIP3 OH218295 1.116 6.727 3.249 -0.0796 0.4825 0.4159 20574TIP3 H118296 1.114 6.807 3.196 1.7710 -0.3681 -1.0488 20574TIP3 H218297 1.024 6.711 3.271 -0.7366 1.7786 -1.1608 20575TIP3 OH218298 9.712 7.454 9.344 0.4113 -0.2728 -0.0828 20575TIP3 H118299 9.785 7.505 9.378 -0.1832 1.0088 -0.6535 20575TIP3 H218300 9.639 7.474 9.403 0.9971 -3.4104 1.9878 20576TIP3 OH218301 10.548 3.540 2.431 -0.1391 -0.3710 -0.5213 20576TIP3 H118302 10.494 3.486 2.373 0.1042 0.6051 -1.6898 20576TIP3 H218303 10.519 3.516 2.519 -1.5421 -0.8381 -1.0782 20577TIP3 OH218304 5.439 9.776 11.767 -0.0963 0.4455 0.0941 20577TIP3 H118305 5.450 9.744 11.677 -0.9109 0.7836 -0.1313 20577TIP3 H218306 5.402 9.701 11.814 -0.7393 0.6291 -0.1188 20578TIP3 OH218307 3.830 4.176 8.672 0.1947 -0.5478 -0.0625 20578TIP3 H118308 3.810 4.130 8.754 -0.1776 0.3121 0.3332 20578TIP3 H218309 3.882 4.251 8.699 -1.8150 1.0264 -0.3191 20579TIP3 OH218310 4.446 11.386 3.264 -0.2821 0.3602 0.1256 20579TIP3 H118311 4.377 11.355 3.204 0.7282 0.8753 -1.3583 20579TIP3 H218312 4.398 11.417 3.341 -1.7680 1.1099 -1.0378 20580TIP3 OH218313 1.690 4.577 1.450 0.4587 -0.1985 0.0196 20580TIP3 H118314 1.711 4.519 1.377 1.3807 0.7156 -0.4704 20580TIP3 H218315 1.758 4.645 1.447 -0.5175 0.8384 0.6336 20581TIP3 OH218316 6.458 1.595 10.266 -0.5145 0.0739 0.4835 20581TIP3 H118317 6.443 1.532 10.195 0.3875 0.0955 0.2560 20581TIP3 H218318 6.452 1.543 10.346 0.2903 -0.3423 0.2953 20582TIP3 OH218319 0.190 4.044 11.203 0.0145 0.1285 0.1202 20582TIP3 H118320 0.183 4.003 11.289 -0.4333 0.3679 0.2008 20582TIP3 H218321 0.282 4.033 11.178 0.1075 -0.0837 0.5558 20583TIP3 OH218322 9.812 0.656 2.083 0.0187 -0.2645 0.2564 20583TIP3 H118323 9.780 0.699 2.162 -0.0100 1.2292 -0.5393 20583TIP3 H218324 9.887 0.605 2.113 -1.1741 -1.3381 1.5811 20584TIP3 OH218325 3.785 7.762 10.590 -0.3519 -0.2358 -0.1800 20584TIP3 H118326 3.728 7.687 10.569 -1.5615 0.9482 -1.3586 20584TIP3 H218327 3.803 7.753 10.683 -0.8333 -1.7590 -0.2119 20585TIP3 OH218328 1.257 7.723 1.213 0.0606 0.6836 -0.4361 20585TIP3 H118329 1.194 7.653 1.194 2.4388 -2.0335 0.9137 20585TIP3 H218330 1.267 7.770 1.130 -2.3423 0.0973 -1.1377 20586TIP3 OH218331 8.023 1.751 9.800 -0.2972 0.0860 0.4581 20586TIP3 H118332 7.934 1.752 9.763 -0.7510 0.3338 1.5223 20586TIP3 H218333 8.071 1.817 9.750 -1.3153 1.5025 1.2676 20587TIP3 OH218334 10.254 1.639 3.813 0.0938 -0.1359 -0.1662 20587TIP3 H118335 10.348 1.660 3.819 0.0603 -0.0910 0.1945 20587TIP3 H218336 10.230 1.611 3.901 -0.3529 0.3517 -0.1277 20588TIP3 OH218337 9.628 8.836 9.641 -0.6061 -0.5601 0.1379 20588TIP3 H118338 9.683 8.761 9.619 0.3753 -0.4106 1.9413 20588TIP3 H218339 9.679 8.912 9.616 -1.3910 -0.4240 -1.2023 20589TIP3 OH218340 9.134 2.590 0.418 -0.2749 -0.3726 -0.5003 20589TIP3 H118341 9.137 2.502 0.457 -1.1568 0.9274 2.8861 20589TIP3 H218342 9.208 2.636 0.459 0.4637 0.4192 -2.5838 20590TIP3 OH218343 7.451 7.685 3.374 -0.4781 -0.2169 0.5446 20590TIP3 H118344 7.472 7.603 3.419 1.4223 -0.3115 -0.4258 20590TIP3 H218345 7.426 7.658 3.286 1.5905 0.2753 -0.2450 20591TIP3 OH218346 4.540 9.103 11.590 -0.0664 -0.2059 -0.5659 20591TIP3 H118347 4.504 9.034 11.534 -0.5961 0.6131 -1.2635 20591TIP3 H218348 4.470 9.125 11.651 -0.7202 1.1920 -1.7444 20592TIP3 OH218349 1.304 6.172 2.145 0.2715 0.1435 -0.3882 20592TIP3 H118350 1.222 6.197 2.189 0.2085 -0.1634 -0.3281 20592TIP3 H218351 1.329 6.250 2.096 -0.0326 0.2566 -0.3677 20593TIP3 OH218352 0.577 11.074 3.464 0.3768 0.0298 0.1328 20593TIP3 H118353 0.536 11.099 3.547 0.3045 0.6904 -0.0971 20593TIP3 H218354 0.505 11.078 3.400 0.3725 -0.7368 0.0805 20594TIP3 OH218355 11.363 4.274 1.968 -1.0955 -0.1377 -0.7873 20594TIP3 H118356 11.319 4.201 1.924 -1.4386 -0.3782 -0.0614 20594TIP3 H218357 11.313 4.287 2.049 0.3828 -0.6588 0.2583 20595TIP3 OH218358 7.143 11.126 10.024 -0.3392 -0.3762 0.1779 20595TIP3 H118359 7.131 11.188 9.951 -1.7740 -0.2577 0.4841 20595TIP3 H218360 7.132 11.180 10.103 2.1653 -0.3027 0.5666 20596TIP3 OH218361 2.847 3.055 1.229 -0.0294 0.0623 -0.1661 20596TIP3 H118362 2.758 3.080 1.255 -0.2465 0.1421 -0.9783 20596TIP3 H218363 2.896 3.137 1.232 -0.1802 0.1681 -0.5071 20597TIP3 OH218364 2.995 8.792 9.840 0.2986 -0.2526 0.0591 20597TIP3 H118365 2.963 8.863 9.896 0.9680 0.7567 -0.7792 20597TIP3 H218366 3.087 8.814 9.826 0.3848 -1.0308 -0.6295 20598TIP3 OH218367 10.271 6.815 12.811 -0.8156 -0.4652 -0.3370 20598TIP3 H118368 10.283 6.869 12.734 0.1804 1.0972 0.8432 20598TIP3 H218369 10.307 6.729 12.787 -1.4567 -0.3209 -1.8922 20599TIP3 OH218370 1.628 5.277 9.932 0.8021 -0.0439 -0.0958 20599TIP3 H118371 1.710 5.234 9.955 -0.3048 -0.9278 2.5995 20599TIP3 H218372 1.627 5.357 9.985 -0.3840 -0.4477 0.5289 20600TIP3 OH218373 2.766 7.338 8.971 -1.0356 -0.4093 0.9210 20600TIP3 H118374 2.761 7.371 8.881 -1.0800 0.3883 1.2109 20600TIP3 H218375 2.699 7.270 8.975 -0.1181 -1.4040 -0.0305 20601TIP3 OH218376 1.553 6.447 10.485 -0.1622 0.2300 0.2754 20601TIP3 H118377 1.496 6.481 10.416 0.9262 -0.3700 -0.9544 20601TIP3 H218378 1.506 6.466 10.566 -1.5866 0.7418 -0.6333 20602TIP3 OH218379 4.521 3.471 3.009 0.2871 -0.2463 -0.1048 20602TIP3 H118380 4.430 3.466 2.980 0.5622 -0.3154 -0.9605 20602TIP3 H218381 4.516 3.511 3.096 -0.5457 -0.1482 -0.1907 20603TIP3 OH218382 10.225 5.343 0.476 -0.0691 0.6818 0.1505 20603TIP3 H118383 10.195 5.252 0.476 1.3121 0.1764 -1.2935 20603TIP3 H218384 10.301 5.343 0.534 -2.0525 1.7284 2.9517 20604TIP3 OH218385 7.624 2.388 0.798 0.1276 0.0149 0.1006 20604TIP3 H118386 7.710 2.404 0.758 -0.1721 0.0074 -0.5679 20604TIP3 H218387 7.565 2.380 0.723 -0.6632 1.1797 0.5788 20605TIP3 OH218388 7.474 11.025 2.773 -0.4898 -0.8076 -0.6724 20605TIP3 H118389 7.537 11.094 2.754 -0.5467 -1.0889 -2.0407 20605TIP3 H218390 7.460 11.029 2.867 1.5744 -0.7558 -0.3358 20606TIP3 OH218391 9.317 7.527 12.655 0.8883 1.1333 0.0156 20606TIP3 H118392 9.243 7.576 12.619 1.7366 2.4198 -0.0503 20606TIP3 H218393 9.338 7.571 12.737 0.5834 -0.2155 0.8498 20607TIP3 OH218394 7.618 1.472 9.718 -0.5571 0.4507 0.3196 20607TIP3 H118395 7.611 1.533 9.644 -3.4306 -2.0946 -1.7608 20607TIP3 H218396 7.562 1.508 9.786 -2.8576 -0.0982 -1.1805 20608TIP3 OH218397 8.308 6.857 2.896 0.4185 -0.5921 0.3401 20608TIP3 H118398 8.225 6.832 2.937 -0.7383 0.6449 -1.1497 20608TIP3 H218399 8.300 6.951 2.880 2.2042 -0.4097 0.3380 20609TIP3 OH218400 8.428 2.351 11.958 -0.2747 0.2836 0.6207 20609TIP3 H118401 8.436 2.271 11.906 1.8738 -0.3879 1.8375 20609TIP3 H218402 8.359 2.401 11.915 0.3659 -0.8756 -1.9723 20610TIP3 OH218403 0.256 4.956 0.177 0.7637 -0.0321 0.2089 20610TIP3 H118404 0.351 4.947 0.185 0.8930 -0.1313 -1.1885 20610TIP3 H218405 0.222 4.869 0.199 1.1539 -0.5793 -1.2856 20611TIP3 OH218406 7.222 0.869 3.956 0.3483 -0.0303 -0.2490 20611TIP3 H118407 7.148 0.878 4.015 -0.1382 1.2234 -1.0166 20611TIP3 H218408 7.274 0.948 3.968 0.5528 -0.0258 -1.0704 20612TIP3 OH218409 11.595 7.252 0.476 -0.4652 0.3351 -0.1018 20612TIP3 H118410 11.570 7.163 0.450 0.5938 0.2641 -0.9814 20612TIP3 H218411 11.521 7.285 0.526 -1.3553 -0.6341 -0.7501 20613TIP3 OH218412 3.187 9.449 3.417 0.2572 -0.1865 0.1893 20613TIP3 H118413 3.104 9.477 3.456 1.4813 1.1509 1.9916 20613TIP3 H218414 3.222 9.528 3.377 0.2433 -0.9708 -1.4547 20614TIP3 OH218415 5.936 8.873 10.245 0.3631 0.1948 0.2813 20614TIP3 H118416 5.855 8.910 10.279 -0.3567 0.1547 -1.3187 20614TIP3 H218417 5.946 8.912 10.158 -0.5935 -3.4467 -1.6460 20615TIP3 OH218418 8.167 8.965 12.543 0.2532 -0.0597 0.3945 20615TIP3 H118419 8.250 8.956 12.495 -0.4392 -3.1721 -0.4357 20615TIP3 H218420 8.183 8.925 12.628 0.0049 0.6889 0.8008 20616TIP3 OH218421 3.458 4.263 5.037 0.2585 -0.2712 -0.2400 20616TIP3 H118422 3.374 4.223 5.056 0.6694 -0.7539 0.6453 20616TIP3 H218423 3.521 4.212 5.088 0.8556 1.2544 0.6070 20617TIP3 OH218424 6.852 7.024 13.294 -0.1828 0.0168 0.4907 20617TIP3 H118425 6.802 6.949 13.263 0.2524 -0.5619 1.1539 20617TIP3 H218426 6.942 7.006 13.268 -0.2004 0.7283 -0.0978 20618TIP3 OH218427 9.560 11.178 13.330 0.2941 -0.2723 0.0647 20618TIP3 H118428 9.625 11.166 13.400 1.6192 -2.8122 -1.4738 20618TIP3 H218429 9.523 11.265 13.347 2.7023 0.4717 2.1444 20619TIP3 OH218430 6.450 11.465 11.674 -0.0469 0.0568 0.0516 20619TIP3 H118431 6.535 11.437 11.639 -0.2494 0.2141 -0.5802 20619TIP3 H218432 6.448 11.431 11.763 0.3695 -0.5813 -0.1820 20620TIP3 OH218433 6.407 6.412 10.593 0.6250 0.4016 0.3479 20620TIP3 H118434 6.393 6.321 10.618 0.3592 0.2348 -0.3662 20620TIP3 H218435 6.399 6.461 10.674 -1.5149 0.0220 0.4285 20621TIP3 OH218436 5.205 7.840 13.538 -0.0580 -0.0112 0.9190 20621TIP3 H118437 5.289 7.887 13.536 0.4145 -0.8583 -0.3630 20621TIP3 H218438 5.158 7.873 13.461 -0.9928 0.5799 1.7228 20622TIP3 OH218439 7.505 8.583 9.971 0.1381 0.4889 0.2173 20622TIP3 H118440 7.536 8.559 10.058 2.7567 0.1216 -0.7136 20622TIP3 H218441 7.564 8.536 9.911 0.0864 2.6942 -1.7196 20623TIP3 OH218442 9.112 10.954 0.438 0.6548 0.3292 -0.6781 20623TIP3 H118443 9.147 10.947 0.527 -0.1733 -1.1064 -0.4314 20623TIP3 H218444 9.033 10.899 0.439 0.4239 0.5957 -2.1979 20624TIP3 OH218445 9.898 9.684 11.920 -0.0333 -0.9084 -0.8375 20624TIP3 H118446 9.882 9.771 11.956 0.3511 -1.2292 0.1743 20624TIP3 H218447 9.986 9.661 11.951 -1.6597 -3.3485 2.6489 20625TIP3 OH218448 3.606 9.217 10.924 0.0977 0.1925 -0.1967 20625TIP3 H118449 3.547 9.270 10.870 -1.0056 0.2697 1.0402 20625TIP3 H218450 3.691 9.225 10.881 -0.3602 1.7500 -0.8874 20626TIP3 OH218451 1.952 3.442 9.403 0.2999 -0.3135 0.6186 20626TIP3 H118452 1.922 3.366 9.353 0.7787 -0.7492 0.9935 20626TIP3 H218453 1.988 3.501 9.336 -0.5640 -0.1662 0.2630 20627TIP3 OH218454 2.332 0.519 10.627 0.4352 -0.2203 0.3616 20627TIP3 H118455 2.320 0.614 10.631 0.1946 -0.2026 -0.5330 20627TIP3 H218456 2.292 0.486 10.708 1.8719 0.5456 1.4328 20628TIP3 OH218457 10.175 2.017 11.070 -0.5193 -0.0480 -0.1005 20628TIP3 H118458 10.112 2.086 11.093 1.0119 0.8449 1.6863 20628TIP3 H218459 10.152 1.992 10.980 -3.0672 0.5866 0.3018 20629TIP3 OH218460 10.713 7.427 10.400 -0.6666 0.2578 1.0996 20629TIP3 H118461 10.648 7.357 10.406 1.6239 -2.0306 1.0249 20629TIP3 H218462 10.791 7.384 10.366 0.0932 3.4845 -1.7806 20630TIP3 OH218463 0.245 0.144 4.158 -0.0383 0.6774 -0.0786 20630TIP3 H118464 0.212 0.212 4.216 0.4760 1.0863 -0.2700 20630TIP3 H218465 0.307 0.188 4.100 -1.9443 0.7056 -2.2471 20631TIP3 OH218466 3.966 6.012 13.151 -0.1859 -0.0576 0.3149 20631TIP3 H118467 3.914 5.980 13.226 0.8824 0.1945 1.1916 20631TIP3 H218468 3.934 6.100 13.136 0.3344 0.3020 1.2120 20632TIP3 OH218469 5.168 5.330 1.745 0.1415 -0.0909 0.3729 20632TIP3 H118470 5.154 5.409 1.797 -0.6414 -1.1829 1.9148 20632TIP3 H218471 5.141 5.354 1.657 -1.8989 0.8638 1.1854 20633TIP3 OH218472 2.014 5.165 13.033 -0.5523 -0.0760 -0.4208 20633TIP3 H118473 1.918 5.165 13.039 -0.5465 -1.2713 -0.0055 20633TIP3 H218474 2.044 5.183 13.122 -0.3981 -0.8002 -0.3236 20634TIP3 OH218475 7.843 0.379 1.210 -0.1968 0.5954 -0.2352 20634TIP3 H118476 7.924 0.349 1.250 -0.9566 -1.2794 0.0040 20634TIP3 H218477 7.785 0.398 1.283 -0.0302 1.8852 -0.4069 20635TIP3 OH218478 4.550 9.683 12.204 -0.1775 0.4537 0.2249 20635TIP3 H118479 4.614 9.745 12.239 2.1262 0.5434 -3.4711 20635TIP3 H218480 4.555 9.607 12.262 2.0018 1.2037 1.1082 20636TIP3 OH218481 1.528 11.165 10.985 0.5100 -0.4109 0.2463 20636TIP3 H118482 1.481 11.115 10.918 1.4932 -1.2328 0.1557 20636TIP3 H218483 1.550 11.100 11.052 0.2624 0.2457 0.9721 20637TIP3 OH218484 4.977 4.223 10.933 -0.7851 -0.1345 -0.0092 20637TIP3 H118485 5.047 4.174 10.889 -1.0843 -0.8521 0.2972 20637TIP3 H218486 4.966 4.302 10.879 -0.2365 -0.3575 -0.4635 20638TIP3 OH218487 1.272 4.707 0.407 -0.4124 -0.8663 -0.0549 20638TIP3 H118488 1.356 4.740 0.377 -0.3438 -2.5759 -1.9989 20638TIP3 H218489 1.217 4.785 0.417 0.9291 0.1402 -0.3216 20639TIP3 OH218490 11.108 2.105 9.160 -0.2546 0.8107 0.4846 20639TIP3 H118491 11.069 2.022 9.186 -0.0756 0.8742 0.9596 20639TIP3 H218492 11.044 2.144 9.101 0.8434 -0.9254 -2.0164 20640TIP3 OH218493 9.124 2.889 13.197 -0.5337 -0.1528 0.3235 20640TIP3 H118494 9.118 2.848 13.283 -3.4539 3.5678 2.2082 20640TIP3 H218495 9.041 2.867 13.154 -0.0588 -0.1410 -0.6354 20641TIP3 OH218496 10.620 1.830 11.466 0.3153 0.3654 0.3753 20641TIP3 H118497 10.549 1.811 11.527 1.3312 0.4878 1.6462 20641TIP3 H218498 10.591 1.907 11.418 -0.2237 0.6797 1.1899 20642TIP3 OH218499 10.627 6.887 0.168 0.2636 -0.4898 0.7129 20642TIP3 H118500 10.569 6.944 0.117 0.5045 -0.4015 0.5360 20642TIP3 H218501 10.569 6.846 0.232 0.2629 0.8055 1.5968 20643TIP3 OH218502 9.583 1.604 12.585 0.5362 0.3151 0.3562 20643TIP3 H118503 9.564 1.671 12.520 -0.7756 -1.0026 -0.7111 20643TIP3 H218504 9.678 1.589 12.579 0.5017 0.5588 -0.9260 20644TIP3 OH218505 7.299 1.350 2.066 -0.4031 0.0159 0.2886 20644TIP3 H118506 7.373 1.400 2.034 -1.2044 0.4429 -0.9735 20644TIP3 H218507 7.249 1.412 2.119 0.3035 -0.3722 1.4526 20645TIP3 OH218508 4.135 8.331 3.413 0.0127 -0.6066 0.1001 20645TIP3 H118509 4.225 8.312 3.441 1.0201 -0.1718 -2.5823 20645TIP3 H218510 4.130 8.299 3.323 -1.5328 2.1263 -0.9151 20646TIP3 OH218511 7.445 8.873 10.700 -0.3087 0.2906 0.5079 20646TIP3 H118512 7.356 8.875 10.665 0.3728 -1.5138 -1.5580 20646TIP3 H218513 7.502 8.885 10.624 1.2245 -2.7349 0.9938 20647TIP3 OH218514 0.214 5.905 1.465 -0.0772 -0.1676 -0.4302 20647TIP3 H118515 0.119 5.894 1.458 0.0290 -0.9117 -0.9006 20647TIP3 H218516 0.249 5.826 1.424 0.7400 -0.2163 0.3378 20648TIP3 OH218517 10.858 6.771 0.722 0.1623 0.5612 0.3132 20648TIP3 H118518 10.824 6.851 0.763 1.6306 0.7734 1.2099 20648TIP3 H218519 10.829 6.777 0.631 2.0987 3.3368 -0.2774 20649TIP3 OH218520 4.403 9.156 1.511 -0.0962 -0.6256 -0.2818 20649TIP3 H118521 4.389 9.088 1.578 -1.2617 -1.9936 -1.8331 20649TIP3 H218522 4.390 9.238 1.559 1.0692 -1.4604 1.5926 20650TIP3 OH218523 3.244 3.272 4.083 0.4806 -0.0946 0.1441 20650TIP3 H118524 3.323 3.311 4.121 0.7651 -0.6750 0.1541 20650TIP3 H218525 3.219 3.333 4.014 1.8322 -0.6762 -0.9126 20651TIP3 OH218526 8.484 5.870 0.121 0.1376 -0.1692 -0.3177 20651TIP3 H118527 8.474 5.810 0.195 -0.3228 -0.4745 -0.6220 20651TIP3 H218528 8.525 5.948 0.158 -2.0526 0.5618 0.7314 20652TIP3 OH218529 9.049 0.352 5.001 -0.0043 -0.4451 0.8038 20652TIP3 H118530 9.073 0.294 5.073 -0.1130 1.1282 2.1681 20652TIP3 H218531 8.980 0.408 5.037 0.4907 0.9035 -0.2545 20653TIP3 OH218532 9.095 5.928 9.194 0.1765 -0.0895 -0.2827 20653TIP3 H118533 9.085 5.871 9.270 -1.5419 0.7984 0.1963 20653TIP3 H218534 9.096 6.016 9.230 -0.4303 0.3313 -1.2582 20654TIP3 OH218535 8.967 2.040 13.134 -0.0169 -0.1162 -0.0149 20654TIP3 H118536 9.059 2.044 13.109 0.3414 0.4640 1.2758 20654TIP3 H218537 8.944 1.948 13.129 1.4835 -0.7241 2.3704 20655TIP3 OH218538 8.652 0.954 0.595 0.0458 0.2736 -0.5023 20655TIP3 H118539 8.583 0.893 0.618 -1.4775 1.8165 -0.7470 20655TIP3 H218540 8.704 0.964 0.675 -0.1739 -0.6703 -0.2287 20656TIP3 OH218541 7.155 0.356 9.289 -0.1967 0.1634 -0.0398 20656TIP3 H118542 7.179 0.319 9.373 -0.0738 1.2604 0.4255 20656TIP3 H218543 7.161 0.283 9.227 0.0420 -0.5684 0.8370 20657TIP3 OH218544 8.294 5.830 4.274 -0.3336 -0.0717 0.3322 20657TIP3 H118545 8.284 5.851 4.181 -0.1878 -1.1956 0.0418 20657TIP3 H218546 8.256 5.743 4.283 0.1086 -0.1851 1.2236 20658TIP3 OH218547 9.114 2.866 10.942 -0.3029 0.1329 0.3097 20658TIP3 H118548 9.206 2.880 10.918 0.6536 -0.7881 3.0775 20658TIP3 H218549 9.071 2.949 10.921 1.4239 1.0117 0.0776 20659TIP3 OH218550 11.344 1.916 11.004 0.4729 0.0324 0.4369 20659TIP3 H118551 11.255 1.935 11.033 0.4295 0.7993 -0.1816 20659TIP3 H218552 11.400 1.974 11.056 0.4285 1.0940 -0.6512 20660TIP3 OH218553 5.519 9.515 12.661 0.5020 -0.1625 -0.4766 20660TIP3 H118554 5.491 9.606 12.657 0.0710 -0.3455 -1.9827 20660TIP3 H218555 5.521 9.495 12.755 -0.7642 0.9643 -0.1835 20661TIP3 OH218556 10.073 5.473 1.023 -0.2836 -0.0723 -0.0036 20661TIP3 H118557 10.010 5.424 0.970 0.1768 -1.7219 0.9148 20661TIP3 H218558 10.157 5.433 1.002 0.2972 1.1727 -0.1497 20662TIP3 OH218559 8.957 6.165 1.036 -0.3875 0.1522 0.1112 20662TIP3 H118560 8.920 6.156 1.123 1.6557 0.7084 1.1054 20662TIP3 H218561 8.953 6.259 1.018 -0.2277 0.1150 -0.1253 20663TIP3 OH218562 7.017 7.311 10.651 -0.8074 -0.0661 -0.4344 20663TIP3 H118563 7.074 7.250 10.698 -1.7873 -2.1318 -1.7597 20663TIP3 H218564 6.929 7.289 10.682 -1.1502 1.1364 -0.5047 20664TIP3 OH218565 9.986 2.629 13.325 -0.7964 -0.2699 -0.5700 20664TIP3 H118566 10.050 2.629 13.254 1.3151 -0.0030 1.2212 20664TIP3 H218567 10.030 2.674 13.397 -2.3893 -1.5334 1.2898 20665TIP3 OH218568 7.956 9.656 10.068 -0.1014 0.3711 -0.2065 20665TIP3 H118569 7.894 9.702 10.125 -0.4797 -0.5082 0.1079 20665TIP3 H218570 7.901 9.618 9.999 -0.4100 -2.9243 1.6680 20666TIP3 OH218571 5.706 1.855 1.181 0.3405 -0.0609 0.1646 20666TIP3 H118572 5.709 1.912 1.259 -0.0499 0.0082 0.1318 20666TIP3 H218573 5.616 1.824 1.178 0.6355 -0.9757 0.3839 20667TIP3 OH218574 9.917 2.124 11.973 0.2086 -0.4289 0.4113 20667TIP3 H118575 9.929 2.034 12.003 3.1303 0.0240 0.9380 20667TIP3 H218576 9.933 2.120 11.878 -0.0475 -0.5266 0.3725 20668TIP3 OH218577 6.997 6.155 10.717 0.1467 -0.0512 -0.4672 20668TIP3 H118578 6.983 6.193 10.630 0.2958 0.4279 -0.2844 20668TIP3 H218579 7.085 6.184 10.743 -0.3797 0.8571 0.3679 20669TIP3 OH218580 5.403 9.758 12.370 -0.3432 0.5423 -0.4333 20669TIP3 H118581 5.385 9.850 12.350 -0.4180 0.2929 -1.5509 20669TIP3 H218582 5.387 9.711 12.288 2.1974 -0.1444 -0.5951 20670TIP3 OH218583 7.335 7.192 11.731 0.1313 -0.4725 0.2335 20670TIP3 H118584 7.413 7.162 11.684 0.2791 0.3440 -0.0562 20670TIP3 H218585 7.337 7.143 11.813 2.1919 1.0964 1.2258 20671TIP3 OH218586 5.622 6.035 9.321 -0.1634 -0.4111 -0.3903 20671TIP3 H118587 5.659 5.969 9.261 -0.5108 -1.5612 0.6272 20671TIP3 H218588 5.542 5.995 9.355 -1.5266 1.3927 -1.3088 20672TIP3 OH218589 3.054 2.131 4.122 -0.0635 -0.3475 -0.1553 20672TIP3 H118590 3.022 2.075 4.051 -0.1894 -0.7452 0.2046 20672TIP3 H218591 3.102 2.071 4.180 0.7908 0.1345 -0.3594 20673TIP3 OH218592 6.679 2.908 1.469 0.7363 -0.7974 0.3869 20673TIP3 H118593 6.628 2.827 1.477 0.8315 -0.8157 0.8431 20673TIP3 H218594 6.626 2.974 1.514 0.2827 -0.4274 -0.6649 20674TIP3 OH218595 0.104 4.339 4.445 0.2471 0.2932 -0.1056 20674TIP3 H118596 0.192 4.341 4.482 0.0993 0.5943 0.2270 20674TIP3 H218597 0.076 4.430 4.444 -0.7494 0.0309 1.4481 20675TIP3 OH218598 10.078 3.288 2.860 -0.2942 -0.3603 -0.4882 20675TIP3 H118599 10.053 3.256 2.773 3.9916 -2.1946 -1.2831 20675TIP3 H218600 10.142 3.225 2.892 1.2277 2.3046 2.3186 20676TIP3 OH218601 3.141 9.507 2.119 0.4728 0.4033 0.3348 20676TIP3 H118602 3.166 9.480 2.207 -0.8958 2.3748 1.3854 20676TIP3 H218603 3.210 9.567 2.091 -0.3249 1.7172 1.1036 20677TIP3 OH218604 8.218 4.543 4.708 0.1227 0.2582 0.4750 20677TIP3 H118605 8.273 4.551 4.786 -0.2906 -0.9402 0.9121 20677TIP3 H218606 8.129 4.554 4.741 0.0037 0.7811 -0.0088 20678TIP3 OH218607 10.051 9.408 13.265 -0.4133 -0.0494 0.3134 20678TIP3 H118608 10.020 9.464 13.337 0.5515 0.2819 0.4912 20678TIP3 H218609 10.134 9.372 13.297 0.1335 0.2560 -0.6998 20679TIP3 OH218610 2.476 7.579 10.186 0.7467 0.0195 0.5962 20679TIP3 H118611 2.390 7.546 10.160 0.6217 0.3472 0.5998 20679TIP3 H218612 2.473 7.672 10.168 0.8909 0.1382 1.1623 20680TIP3 OH218613 4.587 9.791 1.626 -0.8313 -0.3365 -0.5779 20680TIP3 H118614 4.516 9.734 1.656 -1.1742 0.2942 -0.1744 20680TIP3 H218615 4.558 9.822 1.540 -1.6128 0.8658 0.0949 20681TIP3 OH218616 8.160 0.205 2.653 -0.3403 0.1813 0.8464 20681TIP3 H118617 8.189 0.114 2.641 0.6725 0.6678 -0.6741 20681TIP3 H218618 8.154 0.240 2.565 -1.7345 1.3161 1.3675 20682TIP3 OH218619 3.903 11.357 13.531 0.0042 0.1767 0.4131 20682TIP3 H118620 3.904 11.342 13.626 -0.0039 -1.5554 0.1681 20682TIP3 H218621 3.988 11.326 13.501 -0.7027 -1.1219 -0.3604 20683TIP3 OH218622 5.066 7.172 10.956 -0.4106 0.4551 -0.2528 20683TIP3 H118623 4.993 7.161 11.016 1.2103 -2.5454 1.4501 20683TIP3 H218624 5.057 7.099 10.894 0.0640 1.2363 -1.2767 20684TIP3 OH218625 4.360 0.245 3.006 0.5477 0.1908 0.2047 20684TIP3 H118626 4.426 0.292 2.955 -0.4795 0.1657 -1.1943 20684TIP3 H218627 4.411 0.186 3.062 1.7059 -0.0006 -1.0013 20685TIP3 OH218628 11.093 2.540 5.229 -0.3487 0.3135 -0.4257 20685TIP3 H118629 11.100 2.636 5.224 -2.0974 0.4890 -0.4023 20685TIP3 H218630 11.152 2.508 5.161 1.9150 1.2845 0.9564 20686TIP3 OH218631 9.837 6.481 0.544 0.1856 -0.0995 0.5406 20686TIP3 H118632 9.789 6.538 0.604 2.4776 0.7633 1.7058 20686TIP3 H218633 9.928 6.511 0.550 1.0218 -2.0553 -0.9957 20687TIP3 OH218634 2.721 10.027 3.527 1.1235 -0.1721 -0.6689 20687TIP3 H118635 2.631 9.998 3.511 1.1253 -0.6566 0.1256 20687TIP3 H218636 2.711 10.106 3.581 1.1434 0.8070 -2.0517 20688TIP3 OH218637 2.521 4.433 2.392 -0.5424 -0.0893 0.4777 20688TIP3 H118638 2.606 4.477 2.380 -0.3547 -0.3945 0.6902 20688TIP3 H218639 2.467 4.468 2.321 -0.7274 1.2929 1.2594 20689TIP3 OH218640 8.138 3.617 9.977 -0.1939 -0.2133 -0.4002 20689TIP3 H118641 8.187 3.556 10.033 0.0138 -0.3492 -0.7245 20689TIP3 H218642 8.200 3.641 9.908 -0.8883 -1.2038 -1.4163 20690TIP3 OH218643 7.417 3.273 12.480 -0.4433 -0.5764 0.0763 20690TIP3 H118644 7.338 3.229 12.513 -0.8713 -0.2995 -0.5661 20690TIP3 H218645 7.481 3.202 12.472 -0.5307 -0.7588 0.8645 20691TIP3 OH218646 10.828 10.598 10.276 -0.4591 0.1869 0.1335 20691TIP3 H118647 10.815 10.610 10.182 1.6404 0.0914 -0.2296 20691TIP3 H218648 10.906 10.650 10.296 -1.2902 0.8086 1.9963 20692TIP3 OH218649 5.875 6.826 3.298 0.1394 0.0504 0.1030 20692TIP3 H118650 5.848 6.800 3.386 0.1471 0.5514 0.2565 20692TIP3 H218651 5.952 6.881 3.312 0.7347 -0.6800 -0.2829 20693TIP3 OH218652 9.434 4.402 2.259 -0.0658 -0.3210 0.2659 20693TIP3 H118653 9.422 4.408 2.164 2.2025 -0.4060 -0.0827 20693TIP3 H218654 9.359 4.352 2.289 -2.4338 2.1623 -1.0369 20694TIP3 OH218655 1.967 3.237 2.439 0.3685 -0.0674 -0.5928 20694TIP3 H118656 1.920 3.156 2.458 -0.8825 0.7353 -0.1086 20694TIP3 H218657 1.962 3.246 2.344 -0.2536 -0.1250 -0.5699 20695TIP3 OH218658 0.350 11.285 0.493 0.6488 0.1483 -0.1610 20695TIP3 H118659 0.294 11.223 0.445 -2.6230 2.3248 0.4815 20695TIP3 H218660 0.383 11.235 0.567 -1.7050 -0.9779 0.2334 20696TIP3 OH218661 9.246 5.856 10.026 -0.1749 0.3829 -0.1351 20696TIP3 H118662 9.325 5.830 9.978 -1.0406 -1.8101 -0.4691 20696TIP3 H218663 9.257 5.950 10.039 2.5174 0.1535 -0.0987 20697TIP3 OH218664 0.995 10.784 11.878 0.0816 -0.9009 0.2482 20697TIP3 H118665 1.059 10.720 11.846 -1.7486 -2.1081 -1.1883 20697TIP3 H218666 0.971 10.753 11.965 1.9955 0.0370 1.1684 20698TIP3 OH218667 10.986 0.874 11.304 -0.0701 -0.2495 0.1163 20698TIP3 H118668 11.078 0.864 11.329 -0.4356 -0.6642 1.3775 20698TIP3 H218669 10.943 0.797 11.341 -0.6778 -0.9495 -1.8973 20699TIP3 OH218670 7.616 8.592 9.288 -0.1519 0.1322 0.8472 20699TIP3 H118671 7.594 8.645 9.365 -0.5428 0.5944 0.4230 20699TIP3 H218672 7.600 8.650 9.213 -1.8423 -0.9732 0.2907 20700TIP3 OH218673 7.089 10.525 1.595 -0.0231 -0.0777 0.0251 20700TIP3 H118674 7.184 10.536 1.600 0.4658 -2.6377 -1.9524 20700TIP3 H218675 7.061 10.592 1.531 0.7207 -0.4103 -0.6721 20701TIP3 OH218676 11.292 4.918 0.924 -0.0843 -0.1259 -0.6402 20701TIP3 H118677 11.257 5.004 0.901 0.2742 0.0980 -0.3476 20701TIP3 H218678 11.380 4.936 0.956 -0.3625 -0.4971 0.3478 20702TIP3 OH218679 9.925 0.621 9.640 -0.2047 0.0455 0.8588 20702TIP3 H118680 9.929 0.550 9.703 -1.1065 -1.2676 -0.4960 20702TIP3 H218681 9.856 0.679 9.673 0.4951 0.2964 1.9389 20703TIP3 OH218682 8.255 6.187 2.144 0.1453 -0.2261 0.1760 20703TIP3 H118683 8.195 6.249 2.185 -0.1993 -1.1360 1.0783 20703TIP3 H218684 8.340 6.230 2.148 -0.1970 0.4556 0.2152 20704TIP3 OH218685 3.286 11.258 3.368 0.1890 -0.3349 -0.4771 20704TIP3 H118686 3.238 11.214 3.299 3.3631 -1.7308 -2.0210 20704TIP3 H218687 3.285 11.350 3.343 -0.2866 -0.5645 -1.3449 20705TIP3 OH218688 4.759 11.587 4.535 0.3001 0.4389 -0.1430 20705TIP3 H118689 4.668 11.576 4.508 0.4616 0.0570 -0.5352 20705TIP3 H218690 4.784 11.502 4.572 -0.1344 1.1424 1.9067 20706TIP3 OH218691 1.043 8.453 0.039 0.3552 0.3330 -0.9303 20706TIP3 H118692 1.023 8.542 0.069 -0.3647 1.4375 -4.2349 20706TIP3 H218693 0.959 8.416 0.014 0.3419 -2.2341 2.3360 20707TIP3 OH218694 9.073 9.368 3.283 -0.0347 -0.1441 -0.5389 20707TIP3 H118695 9.106 9.372 3.193 0.8797 -2.3531 -0.3734 20707TIP3 H218696 8.982 9.342 3.274 -0.0322 -0.0550 -0.8390 20708TIP3 OH218697 11.409 2.870 12.347 0.3427 -0.8899 0.0381 20708TIP3 H118698 11.378 2.956 12.372 -2.7761 -1.2108 -2.1747 20708TIP3 H218699 11.502 2.883 12.327 -0.4515 2.5384 -2.3039 20709TIP3 OH218700 10.774 6.588 12.304 0.3315 -0.3206 0.3036 20709TIP3 H118701 10.761 6.511 12.248 0.1532 0.5899 -0.9406 20709TIP3 H218702 10.688 6.601 12.345 0.5091 -1.0947 0.9599 20710TIP3 OH218703 5.780 0.510 11.780 -0.2021 -0.4795 -0.4432 20710TIP3 H118704 5.849 0.477 11.836 0.3266 1.2219 -0.0443 20710TIP3 H218705 5.824 0.534 11.699 -0.4179 0.0468 -0.4096 20711TIP3 OH218706 4.622 3.895 3.647 -0.4322 0.6283 0.0427 20711TIP3 H118707 4.707 3.938 3.645 -0.9404 1.6239 -1.3196 20711TIP3 H218708 4.558 3.966 3.654 -1.1827 -0.0919 0.9032 20712TIP3 OH218709 11.251 8.041 9.404 0.0720 0.5514 -0.0523 20712TIP3 H118710 11.311 8.041 9.479 0.0887 -0.4662 -0.0505 20712TIP3 H218711 11.298 7.996 9.335 -0.1197 1.0844 -0.5364 20713TIP3 OH218712 3.520 8.227 3.729 -0.1514 0.8068 -0.0921 20713TIP3 H118713 3.530 8.232 3.634 2.5392 -0.9288 -0.0326 20713TIP3 H218714 3.448 8.165 3.742 -0.1649 0.6138 -1.0045 20714TIP3 OH218715 4.332 5.907 1.372 -0.3532 0.6131 -0.1606 20714TIP3 H118716 4.319 5.818 1.339 0.9314 0.6036 -0.6934 20714TIP3 H218717 4.426 5.922 1.363 -0.3692 1.5740 1.1013 20715TIP3 OH218718 2.077 3.742 11.110 0.1672 -0.0217 -0.2532 20715TIP3 H118719 2.102 3.832 11.130 1.0613 -0.3918 0.3795 20715TIP3 H218720 2.153 3.690 11.137 0.6822 -0.7598 -2.8620 20716TIP3 OH218721 1.024 4.108 10.077 0.3386 0.4085 -0.0766 20716TIP3 H118722 1.008 4.188 10.027 -0.0545 -0.6674 -1.7317 20716TIP3 H218723 0.943 4.096 10.128 0.3092 0.9210 0.0090 20717TIP3 OH218724 2.923 5.886 12.636 -0.5053 0.0459 -0.0693 20717TIP3 H118725 2.920 5.863 12.729 1.2568 1.1952 0.3186 20717TIP3 H218726 2.837 5.923 12.618 -0.2501 1.6286 1.6446 20718TIP3 OH218727 0.457 6.632 3.206 0.5864 0.4737 -0.1438 20718TIP3 H118728 0.502 6.567 3.259 -0.3232 -0.7061 -0.7750 20718TIP3 H218729 0.456 6.711 3.260 -1.4252 -1.0195 2.1588 20719TIP3 OH218730 2.900 3.801 1.135 0.2093 0.2119 0.6039 20719TIP3 H118731 2.980 3.854 1.135 0.1642 0.3106 -0.7326 20719TIP3 H218732 2.844 3.842 1.201 0.1899 1.8247 -0.3643 20720TIP3 OH218733 0.650 6.518 2.144 1.0971 -0.2222 -0.0840 20720TIP3 H118734 0.727 6.576 2.144 0.1269 1.2035 2.1762 20720TIP3 H218735 0.577 6.575 2.120 0.6387 -1.4857 -1.8645 20721TIP3 OH218736 9.463 5.346 3.612 -0.2568 0.4357 -0.1839 20721TIP3 H118737 9.404 5.384 3.677 -1.7524 1.9815 -2.2803 20721TIP3 H218738 9.408 5.332 3.535 0.8476 -3.6420 -0.4745 20722TIP3 OH218739 5.249 0.776 1.143 0.4625 0.7507 0.2478 20722TIP3 H118740 5.242 0.871 1.154 -1.6238 0.7972 -1.0568 20722TIP3 H218741 5.243 0.742 1.232 -1.1566 1.7594 0.5764 20723TIP3 OH218742 9.256 1.441 10.752 0.3141 0.4981 -0.6204 20723TIP3 H118743 9.234 1.502 10.823 -0.6018 -0.7553 0.2192 20723TIP3 H218744 9.173 1.400 10.729 0.9072 -0.4109 -1.1883 20724TIP3 OH218745 0.841 11.204 11.556 -0.2869 0.4418 0.6024 20724TIP3 H118746 0.789 11.281 11.534 0.3991 0.9438 0.6977 20724TIP3 H218747 0.925 11.219 11.512 0.2379 0.2749 1.5166 20725TIP3 OH218748 10.017 9.320 2.505 -0.9714 0.1429 -0.0538 20725TIP3 H118749 9.999 9.228 2.486 -0.9864 0.0625 0.3350 20725TIP3 H218750 10.103 9.320 2.546 -1.1033 0.2648 0.2274 20726TIP3 OH218751 10.868 11.365 1.387 -0.2056 -0.4266 -0.1970 20726TIP3 H118752 10.861 11.443 1.332 -0.6567 -0.0565 0.3704 20726TIP3 H218753 10.911 11.300 1.332 0.4611 0.3209 -0.5744 20727TIP3 OH218754 7.062 0.667 10.797 0.2658 -0.1809 0.0912 20727TIP3 H118755 7.146 0.712 10.801 0.2003 -0.0370 -0.1158 20727TIP3 H218756 7.082 0.575 10.814 0.6019 -0.3135 -0.9393 20728TIP3 OH218757 1.263 3.135 10.773 -0.0197 -0.3456 -0.6329 20728TIP3 H118758 1.325 3.153 10.704 -0.3763 -0.7581 -1.0687 20728TIP3 H218759 1.297 3.056 10.816 -0.4582 -0.8284 -1.1497 20729TIP3 OH218760 9.186 8.242 11.541 0.7622 0.3212 -0.7840 20729TIP3 H118761 9.108 8.269 11.493 1.3748 0.3653 -1.7915 20729TIP3 H218762 9.153 8.197 11.619 -0.2616 1.3016 -0.6302 20730TIP3 OH218763 10.258 7.824 13.616 -0.3864 0.3488 0.2654 20730TIP3 H118764 10.286 7.901 13.567 -1.7998 1.1995 0.7066 20730TIP3 H218765 10.164 7.839 13.632 -0.7470 -1.5487 0.2172 20731TIP3 OH218766 0.407 7.259 8.875 0.4954 -0.2335 -0.1420 20731TIP3 H118767 0.350 7.236 8.802 -0.7878 -2.1071 1.3409 20731TIP3 H218768 0.455 7.179 8.894 1.8568 0.6301 0.1917 20732TIP3 OH218769 8.762 10.285 13.373 -0.0697 -0.4951 0.0648 20732TIP3 H118770 8.824 10.299 13.301 -0.1244 1.0488 0.2717 20732TIP3 H218771 8.706 10.363 13.372 -0.3802 -0.6706 1.4776 20733TIP3 OH218772 7.077 9.324 10.625 0.3403 -0.2299 0.6910 20733TIP3 H118773 7.105 9.329 10.716 -0.0054 1.2389 0.7312 20733TIP3 H218774 7.023 9.402 10.611 0.9002 -0.0851 -0.9330 20734TIP3 OH218775 9.305 4.306 0.604 0.2036 0.0660 -0.1251 20734TIP3 H118776 9.362 4.330 0.677 2.0839 -0.2695 -1.4296 20734TIP3 H218777 9.277 4.217 0.624 0.4611 0.0877 0.3405 20735TIP3 OH218778 3.327 6.217 9.910 -0.1755 0.5693 0.0093 20735TIP3 H118779 3.342 6.137 9.961 -0.7774 -0.9806 -2.1224 20735TIP3 H218780 3.234 6.237 9.923 -1.1063 -1.5193 -2.6221 20736TIP3 OH218781 1.375 11.328 4.120 0.3357 0.1572 0.4162 20736TIP3 H118782 1.375 11.422 4.106 -1.1678 0.1875 0.4877 20736TIP3 H218783 1.374 11.289 4.033 -1.1037 0.2519 0.3698 20737TIP3 OH218784 3.085 3.566 13.541 -0.2273 0.3731 -0.0690 20737TIP3 H118785 3.064 3.658 13.558 0.7255 0.8033 -1.0953 20737TIP3 H218786 3.083 3.525 13.627 0.6431 1.6343 0.5870 20738TIP3 OH218787 4.347 5.139 3.307 -0.6716 0.6458 0.0848 20738TIP3 H118788 4.269 5.147 3.251 -2.3422 -0.5073 2.0856 20738TIP3 H218789 4.385 5.055 3.284 -0.3225 0.9466 -0.4780 20739TIP3 OH218790 1.588 8.264 10.825 -0.2744 -0.4575 0.1638 20739TIP3 H118791 1.670 8.251 10.874 1.2170 0.4870 -1.9218 20739TIP3 H218792 1.602 8.219 10.742 -1.5620 0.3641 -0.5348 20740TIP3 OH218793 1.019 8.449 12.779 0.1017 0.2162 -0.6239 20740TIP3 H118794 1.012 8.405 12.864 -0.7124 0.0616 -0.7649 20740TIP3 H218795 1.106 8.426 12.747 -0.2701 -1.2362 -0.6572 20741TIP3 OH218796 6.411 3.453 10.076 -0.5171 0.4248 -0.1021 20741TIP3 H118797 6.447 3.390 10.014 -0.3003 0.8033 -0.3646 20741TIP3 H218798 6.461 3.440 10.156 -0.9984 -0.2721 0.0951 20742TIP3 OH218799 5.181 7.400 3.369 0.0488 -0.3895 0.0547 20742TIP3 H118800 5.116 7.333 3.391 -0.8872 0.2595 -0.6421 20742TIP3 H218801 5.187 7.453 3.448 0.1951 -0.8180 0.3347 20743TIP3 OH218802 1.669 7.845 2.171 0.1513 0.8453 -0.2409 20743TIP3 H118803 1.602 7.880 2.229 -1.5152 0.8298 -2.0522 20743TIP3 H218804 1.633 7.856 2.083 -0.3525 -4.8003 -1.1270 20744TIP3 OH218805 8.846 8.335 2.256 -0.0512 0.4448 0.1682 20744TIP3 H118806 8.806 8.265 2.204 2.4388 -0.1415 -1.1007 20744TIP3 H218807 8.904 8.290 2.317 1.3373 1.3592 -0.4352 20745TIP3 OH218808 0.621 1.226 0.560 -0.3372 -0.3790 -0.4464 20745TIP3 H118809 0.654 1.138 0.575 1.1590 0.1645 -0.4475 20745TIP3 H218810 0.688 1.269 0.507 0.8366 1.9237 2.6100 20746TIP3 OH218811 1.403 3.155 2.893 0.4759 -0.4530 0.4224 20746TIP3 H118812 1.415 3.206 2.973 0.5336 -0.2266 0.2713 20746TIP3 H218813 1.406 3.064 2.921 0.6827 -0.3751 0.6514 20747TIP3 OH218814 9.337 3.217 10.226 0.1360 0.1499 0.0066 20747TIP3 H118815 9.385 3.150 10.274 -0.3790 -0.5883 -0.4737 20747TIP3 H218816 9.266 3.243 10.285 -0.6495 -0.9398 -0.4232 20748TIP3 OH218817 3.346 8.046 2.707 -0.5065 0.3385 -0.0472 20748TIP3 H118818 3.417 7.990 2.676 -0.6873 0.6063 -0.9530 20748TIP3 H218819 3.267 7.999 2.683 -0.7120 1.8733 -2.6076 20749TIP3 OH218820 9.481 3.379 11.442 0.2060 -0.4485 -0.1299 20749TIP3 H118821 9.394 3.339 11.444 0.0684 -0.1720 -0.5444 20749TIP3 H218822 9.541 3.305 11.452 -0.1094 -0.4661 2.1245 20750TIP3 OH218823 4.023 11.357 3.359 0.1992 -0.7713 0.2679 20750TIP3 H118824 4.068 11.277 3.386 -1.2833 -1.0037 2.3544 20750TIP3 H218825 4.019 11.410 3.439 2.2479 2.0476 -1.3124 20751TIP3 OH218826 7.215 0.387 4.335 0.1520 -0.0869 -0.3814 20751TIP3 H118827 7.158 0.436 4.276 1.6700 0.7437 -1.2105 20751TIP3 H218828 7.157 0.359 4.406 -1.2594 0.8048 -1.1336 20752TIP3 OH218829 9.096 3.004 10.198 0.4527 -0.1657 -0.3171 20752TIP3 H118830 9.188 2.994 10.174 0.5467 -1.2338 0.4367 20752TIP3 H218831 9.050 3.006 10.114 1.1702 0.7360 -0.7187 20753TIP3 OH218832 7.489 6.586 3.051 -0.4218 -0.5001 -0.2633 20753TIP3 H118833 7.517 6.608 2.962 0.5496 -1.6330 -0.2581 20753TIP3 H218834 7.560 6.533 3.086 -1.1156 -0.6599 0.9484 20754TIP3 OH218835 10.063 10.505 10.000 -0.3482 -0.0212 0.4855 20754TIP3 H118836 10.118 10.486 10.076 1.5780 -0.9322 -1.0207 20754TIP3 H218837 10.114 10.569 9.949 -0.8463 -0.5768 -0.7557 20755TIP3 OH218838 10.275 9.720 13.445 -0.1591 -0.4684 -0.0104 20755TIP3 H118839 10.308 9.742 13.532 -0.7650 2.4614 -0.4195 20755TIP3 H218840 10.353 9.705 13.392 0.4930 2.3036 0.0160 20756TIP3 OH218841 0.037 4.455 9.525 -0.1943 0.0681 0.3322 20756TIP3 H118842 0.077 4.539 9.505 0.9170 -0.6800 -0.7092 20756TIP3 H218843 0.012 4.462 9.617 -0.2820 1.5886 0.2182 20757TIP3 OH218844 3.799 4.803 3.389 -0.1450 -0.4936 0.2827 20757TIP3 H118845 3.752 4.849 3.319 -0.2574 0.2583 0.8382 20757TIP3 H218846 3.879 4.770 3.347 -1.0993 -1.6969 -0.6478 20758TIP3 OH218847 5.774 1.721 0.580 -0.2197 -0.3035 -0.6711 20758TIP3 H118848 5.806 1.800 0.536 -1.4281 1.8150 1.9906 20758TIP3 H218849 5.830 1.713 0.658 -2.1227 -0.0857 0.8017 20759TIP3 OH218850 5.492 2.779 9.920 -0.2767 -0.2645 -0.8987 20759TIP3 H118851 5.471 2.692 9.886 0.8297 -0.7558 -0.3702 20759TIP3 H218852 5.449 2.783 10.005 0.0838 -0.4939 -0.7028 20760TIP3 OH218853 9.090 2.251 5.010 0.0840 0.2436 -0.2823 20760TIP3 H118854 9.085 2.346 5.014 0.4472 0.2329 1.5536 20760TIP3 H218855 8.998 2.223 5.006 -0.0633 0.6677 -0.0023 20761TIP3 OH218856 4.162 4.311 11.944 -0.1871 -0.7205 -0.0042 20761TIP3 H118857 4.163 4.219 11.921 -1.0271 -0.7527 0.0565 20761TIP3 H218858 4.177 4.357 11.861 -0.2488 -0.8992 -0.1140 20762TIP3 OH218859 3.906 10.305 12.565 -0.4417 0.0869 0.4036 20762TIP3 H118860 3.959 10.334 12.639 -0.8900 -0.6000 1.0056 20762TIP3 H218861 3.850 10.380 12.544 0.5794 0.7353 -0.0881 20763TIP3 OH218862 1.470 1.930 0.740 0.0808 0.2033 -0.3778 20763TIP3 H118863 1.406 1.999 0.757 1.7548 1.6445 0.3163 20763TIP3 H218864 1.506 1.950 0.654 0.3968 0.0534 -0.2833 20764TIP3 OH218865 7.113 11.405 9.068 -0.0956 0.3892 -0.2630 20764TIP3 H118866 7.141 11.429 8.980 -0.8950 -0.2160 -0.7008 20764TIP3 H218867 7.033 11.455 9.082 -1.0713 -0.9896 -0.6839 20765TIP3 OH218868 6.415 1.488 2.963 -0.0081 0.1704 0.3610 20765TIP3 H118869 6.363 1.563 2.991 -0.4875 0.5553 -1.4492 20765TIP3 H218870 6.497 1.496 3.012 -0.2100 1.6256 0.5105 20766TIP3 OH218871 8.803 11.486 0.715 -0.8495 0.3099 0.1782 20766TIP3 H118872 8.834 11.575 0.731 0.5975 0.1111 -1.1880 20766TIP3 H218873 8.865 11.430 0.761 0.9652 -0.0904 -2.4893 20767TIP3 OH218874 5.709 9.104 11.626 0.3694 -0.4140 0.1350 20767TIP3 H118875 5.683 9.092 11.534 -2.7156 -2.4692 1.1244 20767TIP3 H218876 5.689 9.196 11.645 0.0484 -0.2429 -0.9631 20768TIP3 OH218877 11.530 11.323 12.935 -0.2238 -0.2479 -0.1852 20768TIP3 H118878 11.450 11.372 12.951 -0.0179 -0.4699 1.8381 20768TIP3 H218879 11.507 11.232 12.956 0.3732 -0.4323 -0.2986 20769TIP3 OH218880 10.628 5.872 13.308 0.4795 0.4098 0.1590 20769TIP3 H118881 10.592 5.948 13.262 0.1331 -0.1963 -0.6078 20769TIP3 H218882 10.650 5.810 13.238 -0.0194 -0.5203 0.8014 20770TIP3 OH218883 8.650 7.303 3.741 0.0278 0.1754 -0.1668 20770TIP3 H118884 8.564 7.269 3.765 -1.4376 0.4891 -4.1067 20770TIP3 H218885 8.704 7.226 3.727 -0.5424 -0.1807 -0.4349 20771TIP3 OH218886 3.393 4.688 11.407 -0.1747 0.2372 -0.2671 20771TIP3 H118887 3.455 4.674 11.479 0.6697 -1.4336 -1.2696 20771TIP3 H218888 3.341 4.608 11.403 -0.4975 0.4773 -1.2486 20772TIP3 OH218889 11.168 1.646 10.680 0.2917 0.3679 0.3953 20772TIP3 H118890 11.246 1.668 10.629 1.6745 -1.4235 1.5887 20772TIP3 H218891 11.202 1.613 10.763 -1.6693 -1.6685 0.4923 20773TIP3 OH218892 6.274 4.541 4.816 -0.1899 -0.3220 -0.0286 20773TIP3 H118893 6.351 4.587 4.850 -0.9680 -0.0705 1.4950 20773TIP3 H218894 6.259 4.471 4.880 -0.3325 -1.3498 -1.1413 20774TIP3 OH218895 7.627 1.912 11.025 0.3377 0.4862 0.6685 20774TIP3 H118896 7.678 1.947 10.952 -1.1569 -0.1371 -0.7341 20774TIP3 H218897 7.659 1.960 11.102 0.5288 2.7022 -0.6942 20775TIP3 OH218898 9.515 11.438 11.134 0.4913 -0.0741 0.1551 20775TIP3 H118899 9.444 11.434 11.070 0.9245 -0.2842 -0.3202 20775TIP3 H218900 9.489 11.509 11.193 -0.4449 -0.6091 0.4066 20776TIP3 OH218901 2.874 0.939 11.623 0.0074 0.2613 0.7402 20776TIP3 H118902 2.853 0.920 11.714 2.3294 -1.6820 0.9892 20776TIP3 H218903 2.863 0.855 11.578 -0.8944 1.1370 -0.7663 20777TIP3 OH218904 2.536 5.241 1.638 0.1419 0.0364 -0.0735 20777TIP3 H118905 2.481 5.318 1.625 -0.4528 -0.4508 -0.5057 20777TIP3 H218906 2.530 5.223 1.732 -1.5755 -0.8141 -0.3036 20778TIP3 OH218907 3.114 2.935 0.243 -0.0455 0.6441 -0.4213 20778TIP3 H118908 3.072 2.883 0.175 0.2902 -1.0184 0.5706 20778TIP3 H218909 3.042 2.968 0.297 -0.2521 1.0956 -0.9657 20779TIP3 OH218910 2.100 0.726 0.075 0.4056 -0.3304 -0.4759 20779TIP3 H118911 2.069 0.795 0.134 -0.8168 -1.3601 0.1376 20779TIP3 H218912 2.142 0.662 0.133 -0.2366 -1.0460 -0.7809 20780TIP3 OH218913 9.682 3.131 4.771 0.4248 -0.5902 -0.7229 20780TIP3 H118914 9.770 3.094 4.780 -0.0928 -1.6477 0.1098 20780TIP3 H218915 9.626 3.057 4.751 -0.3507 0.0210 -0.8741 20781TIP3 OH218916 1.370 8.545 12.823 0.1053 -0.2566 -0.0896 20781TIP3 H118917 1.321 8.497 12.757 -0.7965 -1.2469 1.2310 20781TIP3 H218918 1.450 8.495 12.835 -0.0539 -0.4740 0.0681 20782TIP3 OH218919 2.526 0.044 12.665 0.0536 -0.2560 -0.5117 20782TIP3 H118920 2.543 0.074 12.576 -0.1609 1.2360 -0.0886 20782TIP3 H218921 2.612 0.040 12.706 -0.0217 2.0631 0.0612 20783TIP3 OH218922 5.996 3.602 12.895 0.2394 0.2376 -0.1321 20783TIP3 H118923 5.998 3.507 12.899 1.0435 0.2619 0.1219 20783TIP3 H218924 5.906 3.625 12.920 -0.3217 -0.4924 -1.3318 20784TIP3 OH218925 2.380 2.564 10.537 -0.0440 -0.1852 -0.2890 20784TIP3 H118926 2.377 2.578 10.442 -0.4316 0.8798 -0.1301 20784TIP3 H218927 2.410 2.474 10.546 0.7223 -0.0690 -1.4115 20785TIP3 OH218928 8.785 2.708 0.231 -0.0987 -0.5872 0.6376 20785TIP3 H118929 8.708 2.693 0.177 0.5073 -2.5419 0.2147 20785TIP3 H218930 8.791 2.630 0.287 0.6407 0.2920 1.8437 20786TIP3 OH218931 11.333 9.601 0.082 0.2285 0.1323 -0.0587 20786TIP3 H118932 11.318 9.613 -0.012 0.0682 0.8451 0.0565 20786TIP3 H218933 11.427 9.615 0.092 0.1885 0.4155 -0.0630 20787TIP3 OH218934 4.850 9.143 0.701 0.1304 -0.3860 0.0701 20787TIP3 H118935 4.815 9.147 0.789 -1.2003 -2.2187 -0.3245 20787TIP3 H218936 4.875 9.052 0.688 -2.6636 -0.9803 -2.4423 20788TIP3 OH218937 7.246 8.840 8.886 0.3560 0.2615 0.7499 20788TIP3 H118938 7.162 8.797 8.872 0.7699 -0.3306 -0.0475 20788TIP3 H218939 7.250 8.908 8.817 0.8660 -0.2569 0.2540 20789TIP3 OH218940 5.695 1.488 0.507 0.1484 0.1659 0.3864 20789TIP3 H118941 5.688 1.572 0.553 0.0532 -0.5739 1.7801 20789TIP3 H218942 5.769 1.499 0.447 -0.8499 1.7573 -0.6042 20790TIP3 OH218943 1.222 10.189 12.972 0.5269 0.6153 -0.6975 20790TIP3 H118944 1.260 10.160 13.054 1.8606 0.4683 -1.3439 20790TIP3 H218945 1.129 10.201 12.991 0.6053 -0.5471 0.5138 20791TIP3 OH218946 7.848 8.866 10.615 0.2540 0.0966 0.7270 20791TIP3 H118947 7.893 8.827 10.540 1.0186 -0.3133 1.3850 20791TIP3 H218948 7.913 8.867 10.685 0.2329 2.4689 0.7920 20792TIP3 OH218949 3.610 4.833 0.948 0.1438 -0.5759 -1.0108 20792TIP3 H118950 3.658 4.766 0.996 1.6698 1.1948 0.1093 20792TIP3 H218951 3.660 4.845 0.867 1.1055 0.5684 -0.2911 20793TIP3 OH218952 4.613 6.191 9.235 -0.4969 -0.0637 -0.9184 20793TIP3 H118953 4.559 6.197 9.314 2.3912 -1.9285 1.4219 20793TIP3 H218954 4.560 6.139 9.174 -2.3074 0.2889 0.2577 20794TIP3 OH218955 10.583 0.084 2.781 0.2826 0.0140 0.4753 20794TIP3 H118956 10.542 0.007 2.820 0.4782 0.0282 0.7078 20794TIP3 H218957 10.597 0.060 2.689 -0.7526 0.2117 0.2586 20795TIP3 OH218958 8.941 0.919 11.842 0.0292 -0.1118 0.0204 20795TIP3 H118959 8.854 0.953 11.822 0.0468 -0.0982 -0.0324 20795TIP3 H218960 8.963 0.956 11.927 0.8476 1.5638 -0.8659 20796TIP3 OH218961 2.232 3.664 9.796 -0.1115 0.4088 0.0439 20796TIP3 H118962 2.314 3.621 9.822 -0.4029 -0.3214 -0.2115 20796TIP3 H218963 2.172 3.647 9.869 -0.0357 0.9439 0.2314 20797TIP3 OH218964 6.902 5.444 0.153 -0.4979 0.0726 0.2945 20797TIP3 H118965 6.806 5.449 0.154 -0.5312 0.0383 -0.8121 20797TIP3 H218966 6.923 5.377 0.218 -1.3950 -1.8318 -1.2659 20798TIP3 OH218967 3.671 9.194 0.793 0.0548 0.4626 0.0948 20798TIP3 H118968 3.615 9.268 0.771 1.1815 1.5859 0.9021 20798TIP3 H218969 3.752 9.233 0.825 1.3571 -1.1121 -1.1098 20799TIP3 OH218970 2.793 11.406 0.472 -0.3543 0.2515 0.0109 20799TIP3 H118971 2.830 11.321 0.449 -1.0252 -0.0048 -0.1708 20799TIP3 H218972 2.868 11.464 0.482 0.0991 -0.3149 -0.0659 20800TIP3 OH218973 6.417 7.619 13.624 -0.0123 0.4493 0.2264 20800TIP3 H118974 6.347 7.634 13.688 -0.6599 -0.4190 -0.2688 20800TIP3 H218975 6.385 7.661 13.544 -0.2241 -0.4247 -0.1548 20801TIP3 OH218976 9.984 2.736 10.305 0.2025 0.5092 -0.7058 20801TIP3 H118977 9.965 2.755 10.213 -0.7314 -0.7009 -0.7777 20801TIP3 H218978 9.899 2.719 10.345 0.6011 0.9803 0.3845 20802TIP3 OH218979 2.505 9.450 2.717 -0.4798 -0.4964 -0.1669 20802TIP3 H118980 2.524 9.372 2.666 -2.2662 0.3127 -2.2188 20802TIP3 H218981 2.519 9.522 2.655 -0.8300 0.6775 1.0787 20803TIP3 OH218982 6.218 5.185 0.571 -0.0359 0.6268 0.1732 20803TIP3 H118983 6.169 5.265 0.585 -0.7502 0.6190 -1.9687 20803TIP3 H218984 6.194 5.128 0.644 -1.9915 1.2074 0.0129 20804TIP3 OH218985 0.430 10.830 3.562 -0.1758 0.0973 0.1207 20804TIP3 H118986 0.364 10.814 3.495 -0.1504 0.0488 0.1073 20804TIP3 H218987 0.499 10.877 3.517 -0.3613 0.4676 0.2178 20805TIP3 OH218988 9.781 8.552 13.379 0.2599 -0.0214 -0.2403 20805TIP3 H118989 9.764 8.566 13.472 -1.0390 1.3381 -0.6539 20805TIP3 H218990 9.711 8.599 13.334 1.8088 0.7750 -1.9446 20806TIP3 OH218991 8.481 4.569 10.111 0.4271 1.0933 -0.2254 20806TIP3 H118992 8.425 4.583 10.188 1.1304 0.1993 0.4766 20806TIP3 H218993 8.535 4.647 10.107 -1.2624 2.2750 -1.3013 20807TIP3 OH218994 10.861 5.989 13.419 -0.1085 -0.0201 0.5159 20807TIP3 H118995 10.782 5.951 13.380 -0.7521 1.7287 -0.0117 20807TIP3 H218996 10.928 5.921 13.410 -1.5937 -1.6602 1.2125 20808TIP3 OH218997 1.380 0.216 13.120 0.0504 -0.2497 0.1231 20808TIP3 H118998 1.446 0.152 13.146 0.6740 0.9595 1.7105 20808TIP3 H218999 1.430 0.292 13.092 -0.6777 -0.2926 -1.3547 20809TIP3 OH219000 8.802 5.667 10.054 -0.0618 -0.5682 -0.3117 20809TIP3 H119001 8.709 5.650 10.070 0.4464 -3.0947 0.2781 20809TIP3 H219002 8.837 5.691 10.139 0.1950 -1.5445 -0.1384 20810TIP3 OH219003 9.651 9.344 9.639 0.6944 -0.4498 -0.3070 20810TIP3 H119004 9.643 9.439 9.633 2.2007 -0.2289 0.6564 20810TIP3 H219005 9.587 9.319 9.705 -0.0336 -0.1771 -0.8968 20811TIP3 OH219006 8.114 7.000 1.604 0.4131 -0.1686 -0.3709 20811TIP3 H119007 8.111 6.972 1.695 -1.9378 -2.2349 -0.9497 20811TIP3 H219008 8.206 7.016 1.586 1.0711 -0.9073 2.0334 20812TIP3 OH219009 10.308 1.676 0.803 0.4529 0.7153 -0.0437 20812TIP3 H119010 10.263 1.654 0.885 -1.3842 1.7196 -0.7345 20812TIP3 H219011 10.390 1.718 0.832 -0.3071 1.3596 1.3087 20813TIP3 OH219012 11.115 5.201 0.907 0.1882 0.3331 -0.0913 20813TIP3 H119013 11.183 5.209 0.973 0.1029 0.3554 -0.0061 20813TIP3 H219014 11.065 5.282 0.914 1.3292 1.2015 -1.4723 20814TIP3 OH219015 8.633 5.390 9.430 0.2119 0.1875 -0.0907 20814TIP3 H119016 8.561 5.336 9.463 -0.4458 1.6203 0.9398 20814TIP3 H219017 8.651 5.355 9.343 -0.1213 -1.7149 0.5535 20815TIP3 OH219018 8.473 3.139 11.156 0.0121 0.6969 0.4889 20815TIP3 H119019 8.502 3.086 11.082 -2.0703 1.1382 -0.7244 20815TIP3 H219020 8.500 3.088 11.233 1.6326 -0.0988 -0.5502 20816TIP3 OH219021 9.931 5.510 2.898 -0.4017 0.1460 0.0096 20816TIP3 H119022 9.883 5.486 2.819 -0.2560 1.4789 -0.4970 20816TIP3 H219023 10.000 5.443 2.904 -2.3147 -1.9032 0.8479 20817TIP3 OH219024 1.179 2.543 10.770 -0.3622 -0.1970 -0.1901 20817TIP3 H119025 1.107 2.542 10.707 -1.7031 1.8184 1.1837 20817TIP3 H219026 1.136 2.544 10.856 1.3645 -0.9280 0.7370 20818TIP3 OH219027 0.094 4.611 10.120 -0.2719 -0.5038 -0.5127 20818TIP3 H119028 0.149 4.548 10.073 -0.0662 -0.2431 -0.6245 20818TIP3 H219029 0.098 4.690 10.067 -0.2958 -0.3053 -0.2211 20819TIP3 OH219030 7.863 2.523 3.353 0.1586 0.1314 -0.3367 20819TIP3 H119031 7.876 2.602 3.406 2.2436 -1.2741 1.4067 20819TIP3 H219032 7.773 2.497 3.371 0.4056 0.4401 1.5325 20820TIP3 OH219033 9.566 7.346 13.663 -0.3072 0.1925 0.0014 20820TIP3 H119034 9.643 7.341 13.606 -1.6897 -4.9282 -2.0053 20820TIP3 H219035 9.495 7.372 13.604 -1.1470 -1.7926 0.0501 20821TIP3 OH219036 10.784 9.206 8.545 0.1637 -0.1447 -0.3241 20821TIP3 H119037 10.807 9.289 8.585 -0.9795 -0.1167 0.3479 20821TIP3 H219038 10.691 9.216 8.521 0.9301 0.0803 -3.6677 20822TIP3 OH219039 4.039 8.684 11.095 1.2096 0.1380 -0.1656 20822TIP3 H119040 3.984 8.614 11.061 -0.4584 0.7348 1.1333 20822TIP3 H219041 4.050 8.745 11.022 0.8652 -0.4155 -0.6824 20823TIP3 OH219042 0.551 1.179 11.399 0.0276 0.0748 0.4157 20823TIP3 H119043 0.609 1.125 11.453 -0.5899 -1.4946 -0.4263 20823TIP3 H219044 0.468 1.182 11.447 0.3976 1.2788 1.0180 20824TIP3 OH219045 9.883 3.126 5.171 -0.0099 0.1514 -0.6107 20824TIP3 H119046 9.976 3.139 5.152 0.0965 0.4004 0.0868 20824TIP3 H219047 9.860 3.046 5.123 0.5579 0.0885 -0.7805 20825TIP3 OH219048 6.888 6.284 1.295 0.1266 -0.0779 -0.1290 20825TIP3 H119049 6.815 6.244 1.342 0.3985 0.7246 1.0019 20825TIP3 H219050 6.954 6.214 1.290 -0.1443 -0.3563 0.1318 20826TIP3 OH219051 4.862 6.942 4.466 -0.3744 0.3014 0.1989 20826TIP3 H119052 4.942 6.993 4.448 -1.6409 1.9500 -1.2232 20826TIP3 H219053 4.870 6.865 4.411 -0.2652 1.0629 -0.8944 20827TIP3 OH219054 8.897 3.017 3.178 -1.0976 0.5513 -0.3374 20827TIP3 H119055 8.897 3.058 3.264 2.0252 0.2391 -0.0721 20827TIP3 H219056 8.919 2.925 3.195 -0.9486 0.3729 -1.4176 20828TIP3 OH219057 8.313 3.083 2.069 -0.3472 0.2090 -0.4709 20828TIP3 H119058 8.295 3.175 2.053 1.0776 0.5065 -0.5327 20828TIP3 H219059 8.378 3.060 2.002 0.1843 -0.5196 0.2797 20829TIP3 OH219060 7.261 4.635 10.354 0.1740 -0.3276 0.0960 20829TIP3 H119061 7.310 4.567 10.402 0.7292 0.1735 0.2513 20829TIP3 H219062 7.223 4.589 10.279 -1.2523 -1.2727 1.3399 20830TIP3 OH219063 9.208 3.589 1.661 0.3997 -0.5387 -0.5359 20830TIP3 H119064 9.270 3.658 1.685 -0.3867 0.3152 -0.9015 20830TIP3 H219065 9.263 3.517 1.631 1.5099 -1.7862 3.7748 20831TIP3 OH219066 4.126 8.246 12.064 -0.4973 -0.3178 0.2122 20831TIP3 H119067 4.161 8.176 12.119 -0.4912 -0.5511 -0.0872 20831TIP3 H219068 4.152 8.222 11.975 -1.2828 -0.4083 0.0055 20832TIP3 OH219069 7.841 3.624 1.022 0.6028 0.4555 0.3667 20832TIP3 H119070 7.875 3.623 0.932 1.7031 0.0242 0.7828 20832TIP3 H219071 7.918 3.617 1.078 -0.0869 0.5311 1.3553 20833TIP3 OH219072 4.484 6.911 0.928 0.1412 -0.0013 0.1203 20833TIP3 H119073 4.477 6.881 1.019 0.2883 1.2764 0.5640 20833TIP3 H219074 4.446 6.839 0.877 -0.6316 -0.4247 1.2424 20834TIP3 OH219075 9.906 9.157 8.855 0.2846 -0.0190 0.1704 20834TIP3 H119076 9.927 9.250 8.854 1.2375 -0.1994 1.3980 20834TIP3 H219077 9.914 9.131 8.946 -2.2050 -0.8352 0.2381 20835TIP3 OH219078 7.551 4.397 4.109 0.4311 0.1517 0.1059 20835TIP3 H119079 7.469 4.362 4.074 -0.9528 1.6450 1.7107 20835TIP3 H219080 7.583 4.329 4.169 0.4016 -0.4286 -0.5169 20836TIP3 OH219081 6.235 1.194 10.376 0.0743 0.1528 0.3518 20836TIP3 H119082 6.203 1.176 10.464 2.0726 0.6409 1.2484 20836TIP3 H219083 6.227 1.289 10.367 -2.1554 -0.1064 -0.8855 20837TIP3 OH219084 1.714 3.655 3.334 -0.2418 0.0271 -0.3139 20837TIP3 H119085 1.690 3.651 3.241 0.6317 -0.0777 -0.5434 20837TIP3 H219086 1.652 3.597 3.378 -1.0508 0.5473 -0.7471 20838TIP3 OH219087 0.337 2.278 11.807 -0.4427 0.2773 -0.1283 20838TIP3 H119088 0.317 2.186 11.789 0.7707 0.1612 -1.0203 20838TIP3 H219089 0.405 2.301 11.743 -0.7376 1.8069 0.0649 20839TIP3 OH219090 10.732 0.332 9.562 0.0780 0.0033 -0.3279 20839TIP3 H119091 10.673 0.304 9.632 0.9064 -1.7737 -0.2774 20839TIP3 H219092 10.679 0.327 9.482 0.0813 -1.4666 -0.2668 20840TIP3 OH219093 9.145 2.311 0.512 0.6594 0.7447 0.6269 20840TIP3 H119094 9.105 2.254 0.447 0.1896 1.2892 0.4281 20840TIP3 H219095 9.239 2.293 0.505 0.4041 -1.5410 2.0438 20841TIP3 OH219096 9.182 6.785 9.917 0.0354 0.1806 0.1874 20841TIP3 H119097 9.255 6.832 9.878 -1.5647 1.1016 -1.9085 20841TIP3 H219098 9.178 6.816 10.007 0.9473 1.6927 -0.2605 20842TIP3 OH219099 7.009 10.411 0.294 -0.2399 0.0135 -0.3430 20842TIP3 H119100 7.066 10.373 0.361 -0.8791 0.0450 0.2223 20842TIP3 H219101 7.069 10.438 0.225 0.6778 1.9061 1.1083 20843TIP3 OH219102 5.458 6.920 2.085 0.0211 -0.3885 -0.1440 20843TIP3 H119103 5.470 6.946 1.994 -0.9197 0.7760 0.0384 20843TIP3 H219104 5.489 6.995 2.136 -1.9939 0.1076 0.4211 20844TIP3 OH219105 10.100 10.951 9.754 0.0312 0.2781 0.5126 20844TIP3 H119106 10.055 10.942 9.670 -1.7725 -0.6485 1.5275 20844TIP3 H219107 10.048 11.014 9.803 1.2991 1.1275 0.8150 20845TIP3 OH219108 7.684 3.973 11.028 -0.2517 0.0729 0.3084 20845TIP3 H119109 7.738 4.050 11.012 0.2738 -0.6624 -1.7878 20845TIP3 H219110 7.618 3.975 10.959 -0.2997 -1.2821 0.2842 20846TIP3 OH219111 0.862 8.434 2.888 0.2714 -0.1572 0.1749 20846TIP3 H119112 0.848 8.408 2.979 0.5573 -0.6533 0.0824 20846TIP3 H219113 0.893 8.525 2.893 -2.6824 0.9251 0.3973 20847TIP3 OH219114 5.829 7.165 4.289 -0.4366 0.6927 0.2401 20847TIP3 H119115 5.869 7.194 4.207 0.5874 1.3122 0.9482 20847TIP3 H219116 5.805 7.246 4.334 -0.5166 0.3687 0.7855 20848TIP3 OH219117 5.456 0.130 3.087 0.4887 0.5900 0.2445 20848TIP3 H119118 5.406 0.208 3.112 -2.1149 -0.2676 -1.7814 20848TIP3 H219119 5.534 0.164 3.042 1.3031 1.9797 2.5649 20849TIP3 OH219120 6.969 7.030 0.017 -0.3864 0.0267 -0.1338 20849TIP3 H119121 6.985 7.117 0.052 -0.6883 0.6696 -1.5639 20849TIP3 H219122 6.875 7.027 0.000 -0.2852 -0.3486 -0.6670 20850TIP3 OH219123 6.245 1.134 0.473 -0.4747 -0.3712 -0.5261 20850TIP3 H119124 6.178 1.164 0.535 0.9694 -0.4295 1.1464 20850TIP3 H219125 6.265 1.211 0.420 -2.5810 -0.6207 -1.8284 20851TIP3 OH219126 11.126 10.410 1.873 0.2310 -0.2873 -0.1167 20851TIP3 H119127 11.202 10.359 1.848 -1.0253 -3.0966 1.3059 20851TIP3 H219128 11.070 10.411 1.795 0.3418 -1.0227 -0.2144 20852TIP3 OH219129 9.370 8.679 10.676 -0.1226 0.2434 0.2491 20852TIP3 H119130 9.434 8.740 10.714 1.1019 -1.4181 0.9698 20852TIP3 H219131 9.287 8.703 10.716 0.6779 0.2410 1.9669 20853TIP3 OH219132 4.409 11.524 4.136 0.1801 0.7739 0.6913 20853TIP3 H119133 4.463 11.453 4.171 0.4045 0.8986 0.6013 20853TIP3 H219134 4.321 11.504 4.167 0.3593 0.8279 1.2427 20854TIP3 OH219135 4.374 8.285 0.692 -0.0478 0.1937 0.3640 20854TIP3 H119136 4.417 8.234 0.623 -0.4202 -1.5968 1.4107 20854TIP3 H219137 4.409 8.249 0.773 -0.8208 1.1878 1.1475 20855TIP3 OH219138 0.657 3.787 12.369 -0.1761 -0.4210 0.1649 20855TIP3 H119139 0.638 3.715 12.430 -0.4697 -0.1139 0.4424 20855TIP3 H219140 0.738 3.761 12.326 -1.3654 -1.9179 -1.2979 20856TIP3 OH219141 2.917 0.054 13.138 -0.4094 0.1124 0.0703 20856TIP3 H119142 2.999 0.034 13.183 0.0295 0.3682 -0.6003 20856TIP3 H219143 2.940 0.121 13.074 -0.4486 -1.9849 -2.2799 20857TIP3 OH219144 0.645 4.795 2.285 0.2863 0.5174 -0.1665 20857TIP3 H119145 0.615 4.853 2.216 -0.6768 0.4487 0.1840 20857TIP3 H219146 0.733 4.769 2.258 0.1645 0.9910 -1.0418 20858TIP3 OH219147 10.935 4.501 9.365 -0.4893 0.1653 -0.1706 20858TIP3 H119148 10.854 4.451 9.368 -1.1140 1.1707 0.6069 20858TIP3 H219149 10.908 4.592 9.380 0.6053 0.7521 -1.5123 20859TIP3 OH219150 4.013 4.428 1.570 0.3219 0.1773 -0.4408 20859TIP3 H119151 3.950 4.383 1.625 -0.4700 -0.5228 -1.8517 20859TIP3 H219152 4.065 4.358 1.531 0.4840 0.6120 -1.0220 20860TIP3 OH219153 5.110 8.510 10.814 -0.2695 0.0016 0.1691 20860TIP3 H119154 5.199 8.477 10.803 -1.0522 -2.0802 -0.2121 20860TIP3 H219155 5.084 8.540 10.727 -1.2027 -2.8590 -0.6460 20861TIP3 OH219156 0.088 7.400 9.296 -0.5964 -0.0940 0.1769 20861TIP3 H119157 0.148 7.438 9.361 -0.3436 -0.1905 0.0049 20861TIP3 H219158 0.145 7.378 9.222 -0.7837 -0.5530 0.1672 20862TIP3 OH219159 7.531 5.891 2.028 -0.2333 -0.0988 0.2049 20862TIP3 H119160 7.591 5.953 2.071 -1.1262 1.7722 -1.1075 20862TIP3 H219161 7.493 5.941 1.956 -0.7064 -2.3411 -1.1962 20863TIP3 OH219162 4.581 5.336 0.735 0.0479 0.2162 0.2978 20863TIP3 H119163 4.557 5.388 0.812 -0.9415 0.0737 0.1010 20863TIP3 H219164 4.548 5.387 0.661 3.0090 1.5123 -0.2459 20864TIP3 OH219165 9.985 3.856 11.190 0.5348 -0.2944 -0.3117 20864TIP3 H119166 9.938 3.785 11.145 -0.7119 0.6844 -0.6073 20864TIP3 H219167 10.042 3.811 11.253 -0.7239 -1.5539 -0.0209 20865TIP3 OH219168 1.106 2.546 10.365 0.0816 0.1324 0.0486 20865TIP3 H119169 1.081 2.614 10.302 -3.6149 0.3546 1.4769 20865TIP3 H219170 1.179 2.583 10.414 -0.0748 1.9173 -0.9813 20866TIP3 OH219171 10.633 4.606 4.647 -0.4642 -0.6134 0.7125 20866TIP3 H119172 10.693 4.558 4.705 1.1219 -1.6871 -1.6449 20866TIP3 H219173 10.661 4.697 4.654 0.4259 -0.8849 0.8197 20867TIP3 OH219174 5.607 2.880 1.445 -0.3709 -0.5826 -0.1664 20867TIP3 H119175 5.541 2.900 1.378 -1.2680 -1.8098 0.3260 20867TIP3 H219176 5.631 2.789 1.429 1.2795 -0.1388 -0.3739 20868TIP3 OH219177 10.042 9.364 0.653 -0.5411 0.4662 0.5025 20868TIP3 H119178 9.979 9.322 0.595 -0.0944 -1.4238 1.3204 20868TIP3 H219179 10.081 9.433 0.599 0.3707 -1.6676 -1.7737 20869TIP3 OH219180 1.567 4.518 0.469 -0.2281 -0.1924 -0.0794 20869TIP3 H119181 1.495 4.462 0.497 0.0009 -0.5469 -0.1900 20869TIP3 H219182 1.605 4.552 0.550 0.0580 -0.7374 0.0176 20870TIP3 OH219183 4.807 0.553 0.758 -0.1788 -0.1630 0.2273 20870TIP3 H119184 4.868 0.492 0.800 0.7472 0.9053 0.4783 20870TIP3 H219185 4.849 0.577 0.676 -0.8552 -0.3609 -0.1913 20871TIP3 OH219186 4.467 4.198 1.162 0.2469 0.0199 0.1792 20871TIP3 H119187 4.406 4.125 1.168 -0.6845 0.8132 0.5648 20871TIP3 H219188 4.433 4.253 1.091 0.6367 0.3435 0.2383 20872TIP3 OH219189 5.963 5.562 1.968 -0.1501 -0.0199 0.1518 20872TIP3 H119190 6.024 5.634 1.950 0.0907 -0.2497 0.0578 20872TIP3 H219191 6.015 5.496 2.014 -0.6022 0.2768 1.1265 20873TIP3 OH219192 2.329 9.311 2.858 0.8129 -0.1094 -0.5454 20873TIP3 H119193 2.321 9.228 2.810 0.5407 0.4730 -1.5346 20873TIP3 H219194 2.398 9.358 2.813 0.3533 0.5745 -0.5455 20874TIP3 OH219195 1.665 8.211 1.274 -0.8181 -0.2999 -0.9379 20874TIP3 H119196 1.679 8.131 1.324 1.0552 -0.8263 -2.1961 20874TIP3 H219197 1.702 8.192 1.188 0.5134 2.1734 -1.0172 20875TIP3 OH219198 5.074 9.488 0.567 0.2604 0.3011 -0.3125 20875TIP3 H119199 5.117 9.439 0.637 2.3787 -0.2990 -1.9274 20875TIP3 H219200 5.144 9.505 0.504 -1.0775 2.7837 -1.2453 20876TIP3 OH219201 9.923 3.010 2.034 -0.3332 0.2138 0.1381 20876TIP3 H119202 9.961 2.924 2.011 -1.7436 -0.3087 -0.3277 20876TIP3 H219203 9.998 3.069 2.033 0.3868 -0.6356 -1.5345 20877TIP3 OH219204 0.462 6.959 8.828 -0.3339 0.2350 0.8056 20877TIP3 H119205 0.414 6.888 8.785 -0.1204 0.4633 0.1913 20877TIP3 H219206 0.551 6.925 8.837 -0.0410 0.7201 -0.1964 20878TIP3 OH219207 11.209 1.556 10.321 0.3181 -0.0129 -0.1992 20878TIP3 H119208 11.264 1.611 10.376 0.5183 0.2811 -0.6907 20878TIP3 H219209 11.241 1.467 10.336 -0.6326 -0.1319 1.3333 20879TIP3 OH219210 11.397 2.015 8.638 -0.5694 -0.2995 0.1152 20879TIP3 H119211 11.344 2.092 8.615 -0.5647 -0.7189 -1.4357 20879TIP3 H219212 11.334 1.954 8.676 -1.0076 -0.3441 -0.6419 20880TIP3 OH219213 0.814 2.905 8.738 0.1856 0.0265 -0.3966 20880TIP3 H119214 0.812 2.986 8.790 2.5414 0.2697 -0.5427 20880TIP3 H219215 0.767 2.927 8.658 -0.1441 0.9167 0.0236 20881TIP3 OH219216 9.585 3.690 12.157 -0.0411 0.5998 0.4081 20881TIP3 H119217 9.605 3.605 12.197 -0.2857 0.7415 0.8287 20881TIP3 H219218 9.490 3.696 12.158 -0.2470 -0.4091 -2.2990 20882TIP3 OH219219 10.307 10.786 8.606 -0.4183 -0.0805 -0.2320 20882TIP3 H119220 10.311 10.881 8.597 -2.4605 0.0061 -0.6454 20882TIP3 H219221 10.399 10.758 8.608 0.2693 2.0376 1.8548 20883TIP3 OH219222 1.842 4.409 1.017 -0.0428 0.1737 0.3261 20883TIP3 H119223 1.793 4.490 1.003 0.6773 0.6825 0.6376 20883TIP3 H219224 1.909 4.410 0.947 0.1185 -0.0295 0.4766 20884TIP3 OH219225 4.924 0.964 11.884 0.0380 0.3608 -0.0833 20884TIP3 H119226 4.829 0.967 11.897 -0.3607 -2.8594 -1.2078 20884TIP3 H219227 4.958 0.930 11.967 0.1804 1.2204 0.2136 20885TIP3 OH219228 1.310 8.892 10.858 -0.3372 0.6119 -0.0967 20885TIP3 H119229 1.328 8.973 10.907 -0.6949 0.6705 -0.0604 20885TIP3 H219230 1.393 8.872 10.814 1.0984 -1.2057 3.0801 20886TIP3 OH219231 8.833 5.050 13.469 -0.0091 0.8017 0.9712 20886TIP3 H119232 8.827 4.994 13.546 -0.6787 0.1875 0.4884 20886TIP3 H219233 8.743 5.080 13.454 -0.1529 -0.2165 -0.3768 20887TIP3 OH219234 5.416 10.707 2.947 0.2020 -0.0600 -0.0107 20887TIP3 H119235 5.475 10.712 2.872 1.2260 -1.0029 0.7017 20887TIP3 H219236 5.397 10.614 2.956 0.7169 -0.0436 1.3668 20888TIP3 OH219237 3.066 11.577 0.499 0.3071 -0.1306 -0.2264 20888TIP3 H119238 3.115 11.533 0.429 0.5604 0.4738 -0.4336 20888TIP3 H219239 3.123 11.648 0.527 0.1235 -0.2507 0.4696 20889TIP3 OH219240 8.561 2.213 1.915 -0.4205 -0.1089 0.0645 20889TIP3 H119241 8.479 2.175 1.883 -1.6655 0.8051 1.9447 20889TIP3 H219242 8.596 2.147 1.975 0.7500 -0.8811 -1.3978 20890TIP3 OH219243 2.055 5.971 12.257 0.3770 -0.3095 -0.1370 20890TIP3 H119244 2.107 5.912 12.203 3.0427 2.7873 -1.3567 20890TIP3 H219245 2.021 6.036 12.194 -2.7332 -0.6573 1.0498 20891TIP3 OH219246 6.070 1.251 0.676 0.4816 0.6173 -0.5368 20891TIP3 H119247 5.990 1.231 0.626 0.9384 2.6019 -2.1568 20891TIP3 H219248 6.038 1.267 0.765 -0.6035 -0.9065 -0.5904 20892TIP3 OH219249 10.498 6.844 9.992 -0.5351 0.3138 0.2895 20892TIP3 H119250 10.461 6.859 9.906 -2.0081 -1.6494 0.5371 20892TIP3 H219251 10.585 6.807 9.975 -1.0119 -0.5309 -0.3665 20893TIP3 OH219252 3.692 0.186 9.104 -1.0270 -0.0519 0.2546 20893TIP3 H119253 3.741 0.131 9.043 -0.9658 2.1611 -1.8604 20893TIP3 H219254 3.755 0.253 9.131 -2.1209 1.3830 -0.5691 20894TIP3 OH219255 8.989 6.037 2.799 0.0475 0.4363 -0.2977 20894TIP3 H119256 8.960 6.073 2.883 1.7248 1.0437 0.0558 20894TIP3 H219257 8.922 5.972 2.777 -0.6087 0.5019 1.3355 20895TIP3 OH219258 0.832 0.435 12.074 0.0287 0.2282 -0.2242 20895TIP3 H119259 0.773 0.416 12.146 1.1082 0.4883 0.7612 20895TIP3 H219260 0.883 0.511 12.103 0.8508 0.0120 -1.0348 20896TIP3 OH219261 5.820 6.315 2.870 0.0353 0.4455 -0.0079 20896TIP3 H119262 5.890 6.251 2.866 0.9976 1.4887 -0.3769 20896TIP3 H219263 5.786 6.310 2.959 -2.1746 -2.8704 -0.8410 20897TIP3 OH219264 1.195 10.870 13.622 -0.7454 0.4271 -0.0235 20897TIP3 H119265 1.213 10.963 13.607 -0.2189 0.1702 -1.0870 20897TIP3 H219266 1.191 10.832 13.534 -2.7544 -0.2400 0.2837 20898TIP3 OH219267 11.488 4.553 4.683 0.2406 -0.0773 0.2187 20898TIP3 H119268 11.527 4.635 4.715 1.7852 -0.3922 -0.7298 20898TIP3 H219269 11.465 4.505 4.763 0.6711 0.6637 0.8082 20899TIP3 OH219270 11.355 6.328 0.593 0.7498 0.6254 0.3206 20899TIP3 H119271 11.421 6.309 0.526 0.6457 1.3890 -0.0059 20899TIP3 H219272 11.399 6.310 0.676 0.1208 -2.8556 0.0736 20900TIP3 OH219273 11.503 6.040 1.540 0.0599 0.3764 -0.7939 20900TIP3 H119274 11.562 6.014 1.611 -0.6768 1.4684 0.2612 20900TIP3 H219275 11.531 6.129 1.517 -0.5314 0.5233 -0.9668 20901TIP3 OH219276 2.112 3.926 11.548 0.7091 0.3421 -0.8608 20901TIP3 H119277 2.128 4.020 11.534 -1.7708 0.9611 0.0416 20901TIP3 H219278 2.018 3.919 11.561 0.9037 -2.2336 -0.3243 20902TIP3 OH219279 2.285 8.783 4.130 0.2152 0.5423 0.2031 20902TIP3 H119280 2.207 8.838 4.132 -0.4444 -0.3624 0.2817 20902TIP3 H219281 2.358 8.844 4.128 -0.5008 1.4097 -0.0518 20903TIP3 OH219282 9.439 7.347 3.238 0.1350 0.0047 0.6646 20903TIP3 H119283 9.438 7.433 3.280 0.2873 0.7187 -0.7458 20903TIP3 H219284 9.475 7.363 3.151 1.0515 -1.6566 0.7097 20904TIP3 OH219285 6.234 1.767 10.503 0.6433 -0.5604 -0.0956 20904TIP3 H119286 6.327 1.748 10.487 0.6465 -0.8201 0.2195 20904TIP3 H219287 6.235 1.851 10.551 0.6862 -0.3002 -0.5484 20905TIP3 OH219288 1.914 8.777 4.521 0.6246 0.8404 -0.4657 20905TIP3 H119289 1.864 8.695 4.514 -0.0222 1.0409 1.2756 20905TIP3 H219290 1.879 8.820 4.598 -0.1681 3.5783 -2.2138 20906TIP3 OH219291 10.432 6.120 2.487 0.2665 0.1260 0.2197 20906TIP3 H119292 10.445 6.171 2.407 0.0307 0.5542 0.4492 20906TIP3 H219293 10.501 6.150 2.546 0.4383 -0.1865 0.1808 20907TIP3 OH219294 0.983 2.616 12.169 -0.0148 -0.4560 0.1781 20907TIP3 H119295 0.922 2.589 12.100 2.1535 -2.2722 -1.1526 20907TIP3 H219296 1.062 2.643 12.121 1.4375 -1.4430 1.9093 20908TIP3 OH219297 10.180 5.060 12.766 -0.0557 -0.2749 0.0345 20908TIP3 H119298 10.113 5.124 12.792 -2.3865 -3.0703 1.4793 20908TIP3 H219299 10.231 5.046 12.845 -0.0426 -0.7288 -0.0539 20909TIP3 OH219300 10.432 11.376 12.309 0.1594 -0.1263 -0.2403 20909TIP3 H119301 10.477 11.395 12.227 0.6474 1.6349 0.4014 20909TIP3 H219302 10.386 11.456 12.331 1.1331 -0.0704 1.8799 20910TIP3 OH219303 3.959 10.753 12.219 -0.2779 -0.7040 0.3368 20910TIP3 H119304 3.892 10.778 12.156 -0.6474 -0.4216 0.8334 20910TIP3 H219305 4.021 10.825 12.218 -0.1811 -0.7912 0.1499 20911TIP3 OH219306 5.347 7.471 11.789 -0.6042 -0.2805 -0.4547 20911TIP3 H119307 5.273 7.530 11.771 0.4187 0.6869 -1.6702 20911TIP3 H219308 5.419 7.507 11.738 1.0718 -0.4948 1.6047 20912TIP3 OH219309 9.578 1.153 11.314 -0.5216 0.1638 -0.1365 20912TIP3 H119310 9.650 1.118 11.367 0.5624 -0.1560 -1.7702 20912TIP3 H219311 9.499 1.132 11.365 0.5561 2.1178 2.6344 20913TIP3 OH219312 6.195 3.648 2.082 -0.0805 0.0635 0.0474 20913TIP3 H119313 6.269 3.638 2.023 0.1544 0.0956 0.3364 20913TIP3 H219314 6.214 3.728 2.131 -1.1250 1.0509 -1.0783 20914TIP3 OH219315 2.694 8.639 13.492 0.4060 -0.0982 -0.0793 20914TIP3 H119316 2.764 8.575 13.479 -0.6373 -1.3234 0.2249 20914TIP3 H219317 2.651 8.646 13.407 1.6787 1.6532 -0.6318 20915TIP3 OH219318 5.537 3.833 1.693 -0.0849 0.0208 -1.0793 20915TIP3 H119319 5.563 3.856 1.604 1.4920 0.2029 -0.5967 20915TIP3 H219320 5.612 3.787 1.729 -1.1367 -1.0925 -0.1973 20916TIP3 OH219321 6.873 6.998 2.762 -0.4318 0.2438 0.2632 20916TIP3 H119322 6.937 7.069 2.762 -0.9527 0.7786 2.2306 20916TIP3 H219323 6.909 6.934 2.823 -1.1851 -0.0073 0.4584 20917TIP3 OH219324 11.194 9.055 13.460 0.4523 0.0492 0.4243 20917TIP3 H119325 11.146 9.125 13.416 0.5540 -1.2651 -1.8936 20917TIP3 H219326 11.142 9.036 13.538 0.6688 2.9496 1.4022 20918TIP3 OH219327 4.242 7.189 8.682 0.6011 -0.1475 -0.1825 20918TIP3 H119328 4.308 7.128 8.650 1.6048 0.4288 0.7240 20918TIP3 H219329 4.290 7.249 8.739 -0.6879 0.3604 0.4151 20919TIP3 OH219330 7.086 5.568 4.814 0.2446 0.2999 -0.0148 20919TIP3 H119331 7.103 5.653 4.853 -0.8449 2.0692 -3.0782 20919TIP3 H219332 7.170 5.539 4.779 0.5781 0.1437 0.8831 20920TIP3 OH219333 7.685 9.648 13.326 -0.1230 -0.1002 -0.3075 20920TIP3 H119334 7.634 9.568 13.339 1.1944 -0.7874 0.9332 20920TIP3 H219335 7.649 9.710 13.389 -0.0962 -0.2476 -0.1469 20921TIP3 OH219336 11.588 3.611 3.357 0.1637 -0.1418 0.1022 20921TIP3 H119337 11.599 3.650 3.443 -0.3642 1.1069 -0.3722 20921TIP3 H219338 11.627 3.524 3.365 2.7524 0.9906 0.7802 20922TIP3 OH219339 0.329 5.016 4.309 0.1165 0.5586 -0.0408 20922TIP3 H119340 0.422 5.038 4.315 -0.1586 1.7263 0.2138 20922TIP3 H219341 0.327 4.921 4.295 1.3286 0.4567 0.3898 20923TIP3 OH219342 7.146 1.683 3.297 -0.5306 -0.1008 0.4463 20923TIP3 H119343 7.094 1.763 3.287 -0.5489 0.0242 1.4571 20923TIP3 H219344 7.084 1.617 3.324 -0.6007 -0.6012 -0.8583 20924TIP3 OH219345 4.224 0.821 2.487 -0.1747 -0.0503 0.0523 20924TIP3 H119346 4.151 0.801 2.429 0.1153 -1.1122 0.0253 20924TIP3 H219347 4.287 0.751 2.470 0.6137 0.5522 0.4641 20925TIP3 OH219348 0.878 10.472 9.549 -0.0621 -0.2845 0.2681 20925TIP3 H119349 0.973 10.464 9.553 0.1000 1.5269 1.3831 20925TIP3 H219350 0.845 10.418 9.621 0.1378 -0.6235 0.1071 20926TIP3 OH219351 2.074 2.339 4.123 -0.3690 -0.3732 0.1556 20926TIP3 H119352 2.092 2.413 4.066 0.7906 -0.7062 0.0537 20926TIP3 H219353 2.065 2.377 4.210 0.5441 -0.1282 0.1577 20927TIP3 OH219354 0.189 0.946 2.458 -0.0299 -0.3787 0.3792 20927TIP3 H119355 0.131 1.007 2.503 -1.9366 -1.6268 -0.2492 20927TIP3 H219356 0.190 0.869 2.514 1.4992 -0.1902 0.6438 20928TIP3 OH219357 11.304 9.723 0.833 0.0013 0.1947 0.5575 20928TIP3 H119358 11.215 9.731 0.868 -0.2100 -0.2079 0.1247 20928TIP3 H219359 11.311 9.793 0.768 -1.5661 -2.3096 -2.6391 20929TIP3 OH219360 7.074 4.697 12.455 0.4567 0.1271 0.3239 20929TIP3 H119361 7.049 4.662 12.369 1.4735 -0.9642 0.4458 20929TIP3 H219362 7.134 4.769 12.435 -1.1614 1.4614 0.0836 20930TIP3 OH219363 7.310 2.808 9.572 -0.0796 0.3302 -0.1929 20930TIP3 H119364 7.228 2.841 9.611 -0.0106 1.3515 -0.8847 20930TIP3 H219365 7.307 2.714 9.588 -3.0551 -0.2772 -3.1106 20931TIP3 OH219366 8.705 9.483 0.960 0.1149 0.8491 0.3393 20931TIP3 H119367 8.642 9.411 0.954 -0.4629 1.4215 -0.8063 20931TIP3 H219368 8.748 9.484 0.875 -0.0523 1.9953 0.2517 20932TIP3 OH219369 7.704 9.553 9.938 0.0304 -0.6021 0.4529 20932TIP3 H119370 7.645 9.480 9.920 0.5089 -1.2291 1.2808 20932TIP3 H219371 7.678 9.584 10.025 1.0258 -1.0372 0.9333 20933TIP3 OH219372 0.453 4.407 0.910 0.0615 -0.1240 0.7135 20933TIP3 H119373 0.380 4.462 0.880 -0.4698 0.4011 2.8406 20933TIP3 H219374 0.531 4.451 0.878 -0.4529 0.5935 0.4031 20934TIP3 OH219375 2.266 4.116 10.204 -0.0626 0.2303 0.2287 20934TIP3 H119376 2.212 4.158 10.138 2.2083 0.4050 -1.6536 20934TIP3 H219377 2.273 4.025 10.176 1.6893 0.5146 -0.3752 20935TIP3 OH219378 2.165 9.148 13.070 -0.2566 -0.7106 0.4450 20935TIP3 H119379 2.093 9.191 13.116 0.3875 -1.8319 2.5979 20935TIP3 H219380 2.146 9.162 12.977 -0.9695 2.7131 0.9759 20936TIP3 OH219381 3.695 1.959 5.092 -0.5462 0.9912 -0.1345 20936TIP3 H119382 3.698 1.882 5.035 -1.9550 1.0301 -0.2949 20936TIP3 H219383 3.607 1.993 5.081 -1.4906 0.0493 3.3047 20937TIP3 OH219384 3.661 10.840 11.676 -0.0800 0.1015 -0.0981 20937TIP3 H119385 3.674 10.745 11.676 2.1381 0.3402 0.0772 20937TIP3 H219386 3.624 10.860 11.762 0.2154 -0.5274 0.1818 20938TIP3 OH219387 10.062 6.135 13.283 0.3802 -0.1839 0.2206 20938TIP3 H119388 9.980 6.185 13.280 0.2118 -0.2700 2.2016 20938TIP3 H219389 10.068 6.094 13.197 -2.3246 -1.1932 0.4168 20939TIP3 OH219390 8.314 6.947 0.490 0.1994 0.1748 -0.3506 20939TIP3 H119391 8.294 7.041 0.487 -0.3261 0.0372 -1.4224 20939TIP3 H219392 8.228 6.905 0.482 -0.0236 -0.4328 3.3916 20940TIP3 OH219393 1.028 5.333 12.862 -0.5289 0.2072 -0.1475 20940TIP3 H119394 1.086 5.347 12.937 -0.9220 0.4495 0.1209 20940TIP3 H219395 0.994 5.420 12.842 -1.7333 -0.0948 0.4822 20941TIP3 OH219396 10.348 2.114 3.854 0.4254 0.2721 -0.1110 20941TIP3 H119397 10.390 2.034 3.884 -0.5131 -1.1502 -2.2850 20941TIP3 H219398 10.366 2.117 3.760 0.8101 2.9073 -0.0413 20942TIP3 OH219399 2.213 2.242 3.027 0.3192 -0.4099 -0.2779 20942TIP3 H119400 2.308 2.243 3.021 0.3624 0.9779 0.1952 20942TIP3 H219401 2.190 2.330 3.059 -1.0532 -1.0162 0.5060 20943TIP3 OH219402 1.318 8.299 10.705 0.1305 0.3270 0.6333 20943TIP3 H119403 1.412 8.310 10.717 -0.1100 1.8760 1.2811 20943TIP3 H219404 1.310 8.237 10.632 1.6576 2.0478 -1.0756 20944TIP3 OH219405 5.607 4.327 0.660 0.6532 0.5275 0.2322 20944TIP3 H119406 5.619 4.346 0.753 -2.4238 -1.1222 1.1273 20944TIP3 H219407 5.525 4.372 0.637 -0.2385 -1.4781 -0.7758 20945TIP3 OH219408 1.048 2.963 9.490 0.2452 -0.2089 -0.1025 20945TIP3 H119409 1.031 2.920 9.575 -1.1754 -0.5300 -0.5222 20945TIP3 H219410 1.143 2.973 9.488 0.2816 0.3824 1.8119 20946TIP3 OH219411 2.208 5.291 2.987 0.0408 -0.0005 0.1742 20946TIP3 H119412 2.178 5.338 3.066 0.6807 0.8914 -0.0936 20946TIP3 H219413 2.134 5.235 2.964 -1.2740 1.7756 -0.1896 20947TIP3 OH219414 5.995 5.843 8.798 0.6350 -0.3345 -0.6017 20947TIP3 H119415 6.090 5.845 8.797 0.7294 2.0914 1.9756 20947TIP3 H219416 5.971 5.818 8.887 -1.1892 -1.4275 -1.3256 20948TIP3 OH219417 11.294 2.462 10.144 -0.1856 -0.1861 -0.6359 20948TIP3 H119418 11.365 2.497 10.089 0.3154 0.0656 0.1593 20948TIP3 H219419 11.217 2.511 10.116 0.5905 2.0019 0.7912 20949TIP3 OH219420 9.837 11.128 8.600 0.1100 0.1713 -0.4992 20949TIP3 H119421 9.816 11.075 8.523 1.6220 -0.5264 -0.4609 20949TIP3 H219422 9.770 11.196 8.601 -2.0392 -1.8202 -0.4320 20950TIP3 OH219423 1.929 5.778 8.630 0.3845 -0.1855 0.2132 20950TIP3 H119424 2.018 5.745 8.620 1.0012 1.0060 1.4937 20950TIP3 H219425 1.876 5.699 8.644 1.6431 -0.7723 2.0966 20951TIP3 OH219426 9.655 7.624 13.169 1.0696 0.1179 -0.2734 20951TIP3 H119427 9.743 7.629 13.132 0.9892 1.8997 -0.3293 20951TIP3 H219428 9.618 7.711 13.154 -1.1740 -0.9375 -1.3671 20952TIP3 OH219429 2.010 1.223 9.873 -0.0245 0.3031 -0.3875 20952TIP3 H119430 2.025 1.196 9.964 0.8394 2.1008 0.0437 20952TIP3 H219431 1.995 1.140 9.826 -2.5464 -0.5857 1.6978 20953TIP3 OH219432 0.874 3.537 4.045 0.4580 0.0008 0.2115 20953TIP3 H119433 0.954 3.563 4.090 0.5245 -0.8787 0.6310 20953TIP3 H219434 0.886 3.444 4.027 -0.0482 0.0872 -0.6274 20954TIP3 OH219435 11.082 2.114 1.626 -0.1344 -0.0508 0.1217 20954TIP3 H119436 11.153 2.100 1.564 0.7170 1.3230 0.7419 20954TIP3 H219437 11.126 2.131 1.709 -1.2327 -0.8630 0.9053 20955TIP3 OH219438 2.045 1.863 13.525 -0.1118 0.2353 0.1735 20955TIP3 H119439 2.040 1.865 13.429 -1.4958 1.0467 0.2414 20955TIP3 H219440 1.961 1.827 13.553 -0.3513 1.4571 1.1181 20956TIP3 OH219441 7.907 4.463 5.428 0.2801 0.5103 0.2801 20956TIP3 H119442 7.976 4.506 5.377 -0.0745 -0.8263 -1.4258 20956TIP3 H219443 7.877 4.392 5.372 -2.0982 0.6873 1.2348 20957TIP3 OH219444 9.752 5.589 2.669 0.0074 1.1581 0.9867 20957TIP3 H119445 9.673 5.624 2.627 -0.0408 1.2280 1.1350 20957TIP3 H219446 9.790 5.530 2.604 -0.0971 1.2239 0.8657 20958TIP3 OH219447 11.463 5.123 11.941 0.2331 0.0412 -0.5787 20958TIP3 H119448 11.558 5.135 11.951 0.0911 1.2415 -0.4361 20958TIP3 H219449 11.448 5.031 11.962 1.2719 0.0111 0.1279 20959TIP3 OH219450 10.344 7.373 12.550 0.3526 -0.4077 -0.0953 20959TIP3 H119451 10.415 7.433 12.526 -0.2621 -0.0427 -1.0576 20959TIP3 H219452 10.270 7.430 12.570 -0.7333 -0.8215 -2.6005 20960TIP3 OH219453 10.185 4.313 2.887 -0.3352 -0.7108 -0.0261 20960TIP3 H119454 10.135 4.385 2.849 1.3184 0.5243 -0.0040 20960TIP3 H219455 10.172 4.240 2.827 -2.0783 -0.4223 -0.0289 20961TIP3 OH219456 1.099 5.145 2.525 0.1076 0.3082 -0.0258 20961TIP3 H119457 1.189 5.124 2.552 -0.4602 0.2711 1.9834 20961TIP3 H219458 1.096 5.241 2.527 -0.0890 0.2957 0.6727 20962TIP3 OH219459 4.407 11.250 10.463 0.3492 -0.0611 0.2777 20962TIP3 H119460 4.407 11.161 10.428 0.9117 0.1336 -0.2304 20962TIP3 H219461 4.461 11.245 10.542 1.5131 0.0935 -0.4818 20963TIP3 OH219462 4.130 8.185 3.174 -0.9372 0.7957 -0.5455 20963TIP3 H119463 4.183 8.114 3.210 -0.8965 1.7056 1.3290 20963TIP3 H219464 4.047 8.144 3.150 -1.3011 0.2242 1.4484 20964TIP3 OH219465 0.321 4.598 10.298 -0.3260 -0.1009 -1.0783 20964TIP3 H119466 0.279 4.583 10.383 0.0241 -0.0993 -0.9005 20964TIP3 H219467 0.250 4.592 10.234 -1.1102 2.4584 -0.5887 20965TIP3 OH219468 8.063 9.970 0.441 -0.1218 0.2786 -0.2223 20965TIP3 H119469 8.156 9.988 0.422 -0.8154 2.1829 -2.2946 20965TIP3 H219470 8.064 9.926 0.526 2.8180 -1.7399 -1.1342 20966TIP3 OH219471 6.826 11.041 0.958 -0.2104 0.2909 -0.0462 20966TIP3 H119472 6.821 11.104 0.887 -0.0955 0.1473 -0.1827 20966TIP3 H219473 6.843 11.094 1.036 -0.1581 0.4326 -0.1535 20967TIP3 OH219474 0.048 5.380 9.724 -0.4866 -0.0929 -0.7004 20967TIP3 H119475 -0.025 5.322 9.745 0.2899 -1.4459 -1.5602 20967TIP3 H219476 0.064 5.365 9.631 0.4440 0.7006 -0.6863 20968TIP3 OH219477 2.250 8.841 11.561 -0.1580 -0.1541 0.0516 20968TIP3 H119478 2.311 8.854 11.488 -0.6719 -3.0163 -1.0304 20968TIP3 H219479 2.231 8.929 11.593 1.3305 1.0969 -2.2449 20969TIP3 OH219480 1.969 4.882 11.181 -0.2514 0.3803 0.7125 20969TIP3 H119481 2.008 4.805 11.139 -1.6830 0.2088 -0.3754 20969TIP3 H219482 2.035 4.950 11.172 0.0750 -0.0687 -0.5361 20970TIP3 OH219483 8.559 2.812 1.052 0.1049 -0.3504 -0.0229 20970TIP3 H119484 8.589 2.858 1.130 -0.4504 -0.7459 0.4295 20970TIP3 H219485 8.574 2.874 0.981 -0.2634 0.3854 0.5262 20971TIP3 OH219486 3.210 7.054 9.804 -0.4917 -0.5062 -0.1870 20971TIP3 H119487 3.293 7.096 9.828 -0.5809 -0.3043 -0.2255 20971TIP3 H219488 3.143 7.107 9.848 -0.6659 -0.0847 -0.9493 20972TIP3 OH219489 0.967 1.912 2.157 0.2918 -0.4082 0.9964 20972TIP3 H119490 1.060 1.902 2.174 0.5463 0.6953 0.3746 20972TIP3 H219491 0.960 1.920 2.062 -0.4692 -0.7997 1.0135 20973TIP3 OH219492 4.312 0.998 12.883 0.3668 -0.6557 0.2328 20973TIP3 H119493 4.360 1.068 12.838 1.4696 -1.7819 -0.4110 20973TIP3 H219494 4.273 0.947 12.812 0.5992 -1.3914 0.6259 20974TIP3 OH219495 0.511 4.908 0.193 -0.2200 0.1634 0.0148 20974TIP3 H119496 0.544 4.870 0.112 -0.4466 2.4277 -1.2208 20974TIP3 H219497 0.583 4.961 0.227 -0.4670 0.0322 0.7761 20975TIP3 OH219498 6.370 10.644 0.978 0.0940 0.2167 -0.8785 20975TIP3 H119499 6.385 10.739 0.978 -2.1865 0.6754 1.3366 20975TIP3 H219500 6.296 10.632 0.919 0.2766 -0.1771 -1.0265 20976TIP3 OH219501 4.342 1.155 0.302 -0.2457 -0.2196 -0.0423 20976TIP3 H119502 4.413 1.136 0.241 -0.0094 -0.2318 0.2375 20976TIP3 H219503 4.275 1.090 0.281 -0.2041 -0.1645 -0.3511 20977TIP3 OH219504 11.041 3.913 0.439 0.4474 -0.0018 -0.4697 20977TIP3 H119505 11.132 3.895 0.416 0.8866 0.8411 0.5113 20977TIP3 H219506 11.011 3.976 0.374 1.0539 0.8719 0.0801 20978TIP3 OH219507 2.088 3.356 0.338 -0.3562 -0.3116 -0.4100 20978TIP3 H119508 2.063 3.334 0.248 1.0794 0.0351 -0.9072 20978TIP3 H219509 2.177 3.323 0.348 0.4014 1.7416 0.1030 20979TIP3 OH219510 10.061 4.820 0.425 0.6171 -0.5312 -0.1900 20979TIP3 H119511 10.100 4.892 0.377 0.8292 -1.2626 -1.1498 20979TIP3 H219512 10.068 4.845 0.517 1.8161 0.1065 -0.4348 20980TIP3 OH219513 8.501 1.965 0.367 -0.1659 -0.1726 -0.5847 20980TIP3 H119514 8.566 1.977 0.436 1.3453 -0.2188 -1.9498 20980TIP3 H219515 8.493 2.052 0.327 -0.6595 -0.2641 -0.6881 20981TIP3 OH219516 4.197 7.565 3.227 -0.2264 0.0371 0.5982 20981TIP3 H119517 4.245 7.502 3.281 1.2088 -0.2187 -0.8776 20981TIP3 H219518 4.109 7.529 3.221 0.5562 -1.8878 -0.1884 20982TIP3 OH219519 8.274 10.895 10.956 -0.3771 -0.3970 -0.5990 20982TIP3 H119520 8.187 10.880 10.992 -0.2711 -0.2436 -0.2718 20982TIP3 H219521 8.334 10.879 11.029 -0.2228 0.8933 -0.4241 20983TIP3 OH219522 11.339 5.940 12.452 0.0479 -0.0797 -0.2812 20983TIP3 H119523 11.302 5.879 12.388 -1.1454 -0.3838 0.6671 20983TIP3 H219524 11.403 5.888 12.500 1.0169 0.1741 -1.2566 20984TIP3 OH219525 1.229 4.744 11.764 -0.6913 0.0848 -0.2075 20984TIP3 H119526 1.312 4.698 11.757 -0.0464 1.3521 -1.1096 20984TIP3 H219527 1.163 4.674 11.764 0.3605 -0.9592 0.9878 20985TIP3 OH219528 1.783 2.861 8.566 -0.4239 -0.0942 -0.3740 20985TIP3 H119529 1.852 2.868 8.500 -0.7563 0.6235 -0.6522 20985TIP3 H219530 1.830 2.863 8.650 -0.0925 0.2096 -0.5640 20986TIP3 OH219531 10.921 2.317 5.101 -0.3066 -0.3747 0.0742 20986TIP3 H119532 10.974 2.296 5.177 0.9160 0.6706 -0.4640 20986TIP3 H219533 10.857 2.382 5.132 -0.9977 -1.2794 0.6037 20987TIP3 OH219534 9.237 4.087 0.103 0.7354 0.0838 -0.6092 20987TIP3 H119535 9.273 4.122 0.185 0.4357 0.3826 -0.6056 20987TIP3 H219536 9.304 4.107 0.037 1.5253 -1.1958 -0.2476 20988TIP3 OH219537 9.770 4.165 10.324 0.4106 -0.4582 0.1568 20988TIP3 H119538 9.859 4.131 10.338 -0.1055 -2.3026 -0.7268 20988TIP3 H219539 9.732 4.105 10.260 -0.6075 1.8243 -1.4984 20989TIP3 OH219540 5.375 8.289 2.218 -0.1806 -0.6649 -0.5812 20989TIP3 H119541 5.416 8.338 2.147 0.3906 -0.5256 -0.1641 20989TIP3 H219542 5.447 8.240 2.258 -0.3780 -0.2615 0.2878 20990TIP3 OH219543 5.660 0.064 11.244 -0.2495 0.2320 -0.1718 20990TIP3 H119544 5.692 0.154 11.241 0.1231 0.1006 -2.3756 20990TIP3 H219545 5.565 0.072 11.230 0.0577 0.2653 -2.8439 20991TIP3 OH219546 6.679 7.593 9.628 0.2421 -0.2426 0.1327 20991TIP3 H119547 6.593 7.590 9.671 0.4761 1.7467 0.8633 20991TIP3 H219548 6.667 7.657 9.557 -0.1733 -3.5382 -3.0404 20992TIP3 OH219549 9.633 7.031 8.941 0.6947 -0.2457 -0.6410 20992TIP3 H119550 9.704 6.969 8.956 0.4078 -0.6343 -0.8695 20992TIP3 H219551 9.669 7.094 8.878 0.9696 -0.2077 -0.4486 20993TIP3 OH219552 3.966 8.075 1.881 -1.3269 0.3192 -0.5677 20993TIP3 H119553 3.928 8.007 1.825 -2.1483 1.0144 -0.8737 20993TIP3 H219554 3.980 8.032 1.965 0.8436 -1.0342 -1.5230 20994TIP3 OH219555 2.253 10.512 5.229 0.4192 0.1899 0.4152 20994TIP3 H119556 2.272 10.600 5.198 -0.3961 0.1412 -0.2510 20994TIP3 H219557 2.266 10.516 5.324 1.9194 0.6196 0.2196 20995TIP3 OH219558 3.446 4.732 10.191 -0.6018 0.2812 0.2025 20995TIP3 H119559 3.522 4.720 10.134 0.0565 -1.5207 1.3561 20995TIP3 H219560 3.378 4.766 10.134 -0.4650 -2.8706 -2.1153 20996TIP3 OH219561 9.737 3.321 4.980 0.1856 0.2047 0.3666 20996TIP3 H119562 9.779 3.265 5.046 -1.5624 -0.2329 1.1843 20996TIP3 H219563 9.722 3.263 4.905 -1.2999 -0.4011 1.0797 20997TIP3 OH219564 6.984 7.957 12.339 0.6034 -0.2586 -0.0946 20997TIP3 H119565 6.977 7.909 12.256 1.3482 -0.0353 -0.2914 20997TIP3 H219566 6.903 8.008 12.343 -0.5538 -2.0193 0.4443 20998TIP3 OH219567 4.173 1.916 2.127 0.3139 0.3183 0.7193 20998TIP3 H119568 4.181 1.904 2.033 -0.2821 -0.9311 0.7980 20998TIP3 H219569 4.257 1.953 2.155 0.0952 1.7607 -0.4375 20999TIP3 OH219570 0.944 4.668 10.649 0.2837 -0.1691 0.0913 20999TIP3 H119571 0.987 4.637 10.729 2.0561 0.8861 -0.3888 20999TIP3 H219572 1.000 4.638 10.578 -1.6294 -1.6737 -0.8641 21000TIP3 OH219573 6.370 3.369 0.444 0.0865 -0.1743 -0.7205 21000TIP3 H119574 6.372 3.290 0.390 -0.3767 0.2575 -1.3882 21000TIP3 H219575 6.348 3.440 0.383 2.2805 0.7898 -0.4959 21001TIP3 OH219576 7.738 10.134 0.237 -0.0744 -0.7755 -0.1642 21001TIP3 H119577 7.826 10.106 0.213 -0.3383 -2.5656 0.7830 21001TIP3 H219578 7.749 10.175 0.323 -0.0195 0.0301 -0.5476 21002TIP3 OH219579 2.461 4.157 3.860 -0.1239 0.0701 -0.4691 21002TIP3 H119580 2.422 4.077 3.824 -0.6226 0.1091 -0.0240 21002TIP3 H219581 2.544 4.129 3.898 -0.8558 -0.4685 0.7775 21003TIP3 OH219582 2.282 3.298 1.583 -0.2157 -0.7952 -0.2580 21003TIP3 H119583 2.319 3.297 1.671 0.5161 -0.4861 -0.5539 21003TIP3 H219584 2.190 3.272 1.595 -1.3258 3.0492 1.1692 21004TIP3 OH219585 9.718 2.929 1.254 0.0742 0.0361 0.7768 21004TIP3 H119586 9.793 2.902 1.200 -1.6216 0.4527 -1.9625 21004TIP3 H219587 9.663 2.850 1.259 -0.6345 0.4854 0.3071 21005TIP3 OH219588 6.746 2.177 10.955 0.1319 -0.0440 -0.1016 21005TIP3 H119589 6.698 2.259 10.948 -0.3059 -0.0311 2.2277 21005TIP3 H219590 6.838 2.202 10.939 -0.1543 0.6318 -0.7435 21006TIP3 OH219591 0.360 6.430 11.721 0.4651 -0.2293 -0.1115 21006TIP3 H119592 0.415 6.485 11.665 -0.3768 0.3263 -0.3992 21006TIP3 H219593 0.293 6.488 11.755 -1.3603 -1.3362 -1.6143 21007TIP3 OH219594 10.967 8.566 8.660 -0.1840 0.2731 -0.0871 21007TIP3 H119595 10.978 8.628 8.588 -1.2841 0.7872 0.1596 21007TIP3 H219596 11.053 8.526 8.671 0.2966 1.0448 -0.9094 21008TIP3 OH219597 4.870 2.431 12.939 0.2105 0.1274 -0.6162 21008TIP3 H119598 4.931 2.381 12.885 -1.2100 -0.6603 -1.5587 21008TIP3 H219599 4.783 2.396 12.917 -0.5258 0.4765 1.4388 21009TIP3 OH219600 10.558 3.537 4.746 0.2549 -0.0691 -0.5704 21009TIP3 H119601 10.553 3.517 4.840 0.7344 -0.2098 -0.5705 21009TIP3 H219602 10.469 3.560 4.722 -0.4462 -2.5648 -0.6498 21010TIP3 OH219603 9.594 5.297 10.571 -0.1344 0.3984 0.3986 21010TIP3 H119604 9.554 5.329 10.652 -1.0686 0.1297 0.0588 21010TIP3 H219605 9.681 5.338 10.570 0.5109 -0.7865 2.2773 21011TIP3 OH219606 11.094 4.814 2.447 -0.1211 0.0744 -0.1678 21011TIP3 H119607 11.162 4.870 2.485 0.2692 1.9257 -3.2508 21011TIP3 H219608 11.125 4.725 2.463 0.8122 0.7607 2.2449 21012TIP3 OH219609 10.310 8.312 12.880 0.2711 0.0990 -0.1894 21012TIP3 H119610 10.347 8.382 12.826 1.6198 0.1758 0.7763 21012TIP3 H219611 10.234 8.351 12.922 1.7516 1.4405 1.3637 21013TIP3 OH219612 10.248 2.760 12.197 0.4281 -0.1265 -0.4006 21013TIP3 H119613 10.288 2.678 12.226 2.2619 0.3703 -1.2946 21013TIP3 H219614 10.183 2.781 12.263 0.8711 -1.6084 0.5491 21014TIP3 OH219615 8.172 4.899 9.276 -0.4540 -0.5153 -0.2554 21014TIP3 H119616 8.189 4.808 9.255 1.5281 -0.3164 0.2920 21014TIP3 H219617 8.146 4.899 9.368 0.8231 -0.4426 0.1279 21015TIP3 OH219618 3.035 7.671 9.019 -0.4912 0.0568 0.0913 21015TIP3 H119619 2.967 7.675 9.087 -0.5099 0.4135 0.0505 21015TIP3 H219620 3.028 7.754 8.973 -0.0814 0.0567 0.0328 21016TIP3 OH219621 8.146 6.173 3.965 0.1936 0.0939 -0.4210 21016TIP3 H119622 8.074 6.117 3.995 -1.3271 0.9126 -2.3054 21016TIP3 H219623 8.209 6.172 4.037 -0.9918 -1.8710 0.6903 21017TIP3 OH219624 2.835 2.737 9.471 -0.0017 0.1789 0.3182 21017TIP3 H119625 2.904 2.802 9.484 1.4863 -1.0049 -1.2376 21017TIP3 H219626 2.758 2.788 9.444 0.6554 1.3863 0.6582 21018TIP3 OH219627 8.912 7.627 3.205 0.1718 0.0643 0.4530 21018TIP3 H119628 8.975 7.555 3.199 -1.0761 -1.0189 -0.1379 21018TIP3 H219629 8.915 7.669 3.119 0.7888 0.6485 0.7486 21019TIP3 OH219630 3.519 2.541 11.614 -0.2640 0.1820 0.1421 21019TIP3 H119631 3.592 2.501 11.567 -0.8053 -0.8988 0.1693 21019TIP3 H219632 3.464 2.578 11.545 0.0959 0.6410 0.0947 21020TIP3 OH219633 7.699 11.135 13.173 0.4379 0.0495 0.0970 21020TIP3 H119634 7.757 11.149 13.247 -0.9500 -0.1779 1.2706 21020TIP3 H219635 7.627 11.196 13.186 1.0532 1.3408 -2.0959 21021TIP3 OH219636 1.967 11.456 13.478 -0.1121 -0.9695 0.0109 21021TIP3 H119637 2.012 11.457 13.393 -0.4807 0.8459 -0.2045 21021TIP3 H219638 2.024 11.404 13.535 1.8822 0.5909 -0.4625 21022TIP3 OH219639 11.145 0.571 9.551 -0.4625 -1.0360 0.9404 21022TIP3 H119640 11.094 0.634 9.602 0.7988 -1.3525 2.6874 21022TIP3 H219641 11.105 0.486 9.569 0.6978 -1.3122 2.4748 21023TIP3 OH219642 10.741 2.640 11.098 -0.1664 -0.1560 0.0502 21023TIP3 H119643 10.704 2.570 11.044 0.3904 -1.3648 1.1992 21023TIP3 H219644 10.713 2.721 11.054 -0.3430 -1.0817 -1.6332 21024TIP3 OH219645 11.483 7.264 11.722 0.4981 -0.4505 -0.4229 21024TIP3 H119646 11.543 7.228 11.656 3.9819 1.5474 1.3591 21024TIP3 H219647 11.455 7.347 11.685 0.3862 -0.4990 -0.4469 21025TIP3 OH219648 4.960 0.532 3.499 -0.5297 -0.1671 0.5701 21025TIP3 H119649 5.007 0.568 3.423 -0.6456 -1.2156 -0.0131 21025TIP3 H219650 4.995 0.580 3.573 1.2177 -0.6379 0.1002 21026TIP3 OH219651 9.551 7.431 9.603 -0.1657 0.0060 0.6195 21026TIP3 H119652 9.528 7.373 9.675 0.9326 0.8813 1.7176 21026TIP3 H219653 9.642 7.454 9.619 0.4635 -0.6153 -1.6653 21027TIP3 OH219654 8.536 4.209 12.366 0.0508 0.3458 0.7920 21027TIP3 H119655 8.594 4.134 12.355 1.2583 1.0971 1.7615 21027TIP3 H219656 8.451 4.179 12.335 1.1404 -0.5060 -1.6652 21028TIP3 OH219657 6.587 5.505 11.317 -0.4354 -0.4574 0.3838 21028TIP3 H119658 6.629 5.420 11.328 0.3076 -0.5948 -2.5674 21028TIP3 H219659 6.536 5.496 11.237 0.4578 2.1343 -0.5816 21029TIP3 OH219660 1.842 6.030 0.656 0.2018 0.3414 -0.1248 21029TIP3 H119661 1.827 6.114 0.699 0.8630 0.8889 -0.9297 21029TIP3 H219662 1.937 6.017 0.662 0.1022 -0.3624 0.0181 21030TIP3 OH219663 10.264 3.484 11.220 0.2594 0.2277 -0.3280 21030TIP3 H119664 10.220 3.438 11.148 0.0467 1.7034 -1.1676 21030TIP3 H219665 10.348 3.439 11.229 0.1617 -0.1699 -1.2907 21031TIP3 OH219666 1.713 6.989 9.418 0.3105 -0.0185 -0.2756 21031TIP3 H119667 1.796 6.987 9.371 0.5406 0.5465 0.0903 21031TIP3 H219668 1.648 6.960 9.354 0.4730 1.6570 -1.2360 21032TIP3 OH219669 1.304 8.255 12.336 0.1898 -0.6553 -0.1266 21032TIP3 H119670 1.361 8.283 12.265 1.2254 1.0693 1.3201 21032TIP3 H219671 1.234 8.320 12.338 0.7956 -0.0050 1.1274 21033TIP3 OH219672 3.389 11.234 4.542 0.2211 -0.1020 -0.3714 21033TIP3 H119673 3.415 11.209 4.631 1.8992 -0.6680 -0.9966 21033TIP3 H219674 3.459 11.201 4.486 0.1843 1.9681 -1.7190 21034TIP3 OH219675 5.612 4.167 10.096 0.7233 -0.1029 -0.1260 21034TIP3 H119676 5.525 4.130 10.090 0.2012 1.2239 -1.3460 21034TIP3 H219677 5.662 4.104 10.149 -1.0060 -0.7775 0.7759 21035TIP3 OH219678 3.150 4.427 10.833 -0.1681 0.0515 0.0255 21035TIP3 H119679 3.105 4.358 10.783 -0.9219 0.1866 0.5014 21035TIP3 H219680 3.208 4.469 10.770 0.2791 -0.9938 -0.2859 21036TIP3 OH219681 11.202 6.042 4.093 -0.1840 0.4215 -0.3059 21036TIP3 H119682 11.138 5.979 4.060 -1.1368 1.2212 -0.0641 21036TIP3 H219683 11.155 6.126 4.093 0.4263 0.8088 1.1503 21037TIP3 OH219684 10.890 7.042 3.132 0.0911 -0.2707 -0.1253 21037TIP3 H119685 10.938 7.124 3.120 1.3414 -0.6885 1.6104 21037TIP3 H219686 10.937 6.997 3.202 -0.7032 -2.3737 -0.8634 21038TIP3 OH219687 8.449 4.314 4.836 -0.2148 0.0117 -0.3923 21038TIP3 H119688 8.447 4.393 4.890 0.7702 -0.3498 0.2068 21038TIP3 H219689 8.357 4.288 4.828 -0.3251 -0.5606 2.0753 21039TIP3 OH219690 7.655 10.019 12.049 -0.3486 -0.0402 -0.1254 21039TIP3 H119691 7.646 10.072 12.129 1.4223 0.0732 0.0344 21039TIP3 H219692 7.571 9.973 12.041 -0.4401 -0.3421 2.0148 21040TIP3 OH219693 0.225 11.191 13.195 0.1064 0.5761 -0.1044 21040TIP3 H119694 0.254 11.132 13.126 -1.0422 -0.5657 0.3491 21040TIP3 H219695 0.139 11.157 13.221 0.4841 1.0000 1.8481 21041TIP3 OH219696 2.063 6.690 3.777 -0.0618 0.4114 1.0511 21041TIP3 H119697 2.011 6.766 3.751 -0.1092 0.3074 0.8464 21041TIP3 H219698 2.130 6.726 3.836 0.8260 0.8429 -0.1826 21042TIP3 OH219699 3.588 8.138 4.767 -0.1885 -0.2038 0.4941 21042TIP3 H119700 3.576 8.091 4.850 -1.4764 -1.3741 -0.3195 21042TIP3 H219701 3.515 8.199 4.763 0.4723 0.6279 0.6892 21043TIP3 OH219702 10.122 6.963 1.955 0.3393 -0.1304 0.0033 21043TIP3 H119703 10.214 6.968 1.979 0.0485 2.8156 0.9752 21043TIP3 H219704 10.075 6.982 2.036 -1.1231 -1.1105 -0.5692 21044TIP3 OH219705 7.070 9.244 9.788 0.2440 0.0851 0.1381 21044TIP3 H119706 7.036 9.198 9.865 -1.0320 2.0389 0.8360 21044TIP3 H219707 7.164 9.227 9.790 0.1401 -0.5206 1.7074 21045TIP3 OH219708 1.546 3.242 1.534 -0.4231 0.3443 -0.0057 21045TIP3 H119709 1.508 3.155 1.520 2.0489 -0.9903 0.9398 21045TIP3 H219710 1.498 3.299 1.474 -1.3765 -1.8753 -1.4969 21046TIP3 OH219711 5.290 4.749 10.113 -0.3426 0.2260 -0.3845 21046TIP3 H119712 5.231 4.719 10.182 -0.1485 0.0404 -0.2989 21046TIP3 H219713 5.373 4.706 10.131 0.1932 1.4611 0.2213 21047TIP3 OH219714 8.330 2.253 13.371 -0.5405 -0.4201 -0.3294 21047TIP3 H119715 8.266 2.293 13.430 -0.8943 -0.2596 -0.8150 21047TIP3 H219716 8.390 2.206 13.429 0.6647 1.8371 0.3777 21048TIP3 OH219717 10.064 3.354 10.160 0.0244 -0.1890 0.2342 21048TIP3 H119718 10.158 3.334 10.169 -0.2450 -1.2612 0.8649 21048TIP3 H219719 10.052 3.433 10.213 1.1270 1.8452 -2.3388 21049TIP3 OH219720 7.472 10.592 0.580 0.4459 0.1120 0.0284 21049TIP3 H119721 7.443 10.616 0.492 1.1749 3.3776 0.5616 21049TIP3 H219722 7.402 10.623 0.637 1.2451 0.5675 0.7730 21050TIP3 OH219723 1.636 1.423 4.371 -0.1470 -0.0419 0.4877 21050TIP3 H119724 1.716 1.473 4.383 -0.1208 -0.1095 0.5956 21050TIP3 H219725 1.666 1.334 4.350 -0.1922 -0.1592 0.9121 21051TIP3 OH219726 0.174 9.560 1.324 0.0487 -0.4442 -0.2188 21051TIP3 H119727 0.213 9.601 1.247 -0.7012 -1.3393 -1.1055 21051TIP3 H219728 0.105 9.620 1.351 0.0302 -0.3405 -0.4997 21052TIP3 OH219729 2.638 9.883 1.811 -0.0732 -0.2106 0.0386 21052TIP3 H119730 2.662 9.814 1.748 -0.3688 -1.2572 1.0315 21052TIP3 H219731 2.628 9.962 1.758 0.2214 -0.9507 -1.1475 21053TIP3 OH219732 0.450 3.086 10.559 -0.2961 0.3197 0.3357 21053TIP3 H119733 0.458 3.036 10.640 -0.7803 -1.0856 -0.4586 21053TIP3 H219734 0.507 3.162 10.573 0.5299 -0.4733 1.5405 21054TIP3 OH219735 3.425 10.999 9.187 -0.0869 -0.1622 -0.5671 21054TIP3 H119736 3.352 10.953 9.144 1.0863 -0.4299 -2.3741 21054TIP3 H219737 3.442 10.947 9.266 -1.8482 -0.0707 -0.0812 21055TIP3 OH219738 8.174 2.825 11.749 -0.4770 0.1286 0.0833 21055TIP3 H119739 8.152 2.912 11.783 -1.1961 -0.3632 0.8856 21055TIP3 H219740 8.117 2.814 11.673 -0.5114 0.2839 0.0864 21056TIP3 OH219741 8.529 6.265 11.075 0.3444 0.2484 0.7507 21056TIP3 H119742 8.596 6.206 11.109 -0.4827 -1.2767 -0.1641 21056TIP3 H219743 8.460 6.207 11.043 -0.6271 1.7304 0.0588 21057TIP3 OH219744 0.815 8.285 8.528 0.2174 0.1189 -0.0472 21057TIP3 H119745 0.724 8.299 8.502 0.2727 1.6744 0.5115 21057TIP3 H219746 0.832 8.354 8.593 2.1492 0.6073 -1.0145 21058TIP3 OH219747 7.721 7.716 11.302 -0.5068 -0.0355 0.8150 21058TIP3 H119748 7.763 7.653 11.243 -1.3182 -0.2492 0.4542 21058TIP3 H219749 7.734 7.679 11.389 -0.6934 -0.5483 0.6340 21059TIP3 OH219750 7.720 0.348 0.511 -1.0093 -0.4185 0.3082 21059TIP3 H119751 7.692 0.404 0.583 -0.4944 0.4656 -0.1636 21059TIP3 H219752 7.686 0.391 0.432 -0.4155 -0.6302 -0.0739 21060TIP3 OH219753 2.096 10.767 4.179 0.1948 -0.0787 -0.3962 21060TIP3 H119754 2.089 10.802 4.090 -0.0830 1.8462 0.3317 21060TIP3 H219755 2.183 10.726 4.182 1.0052 1.4822 -1.0470 21061TIP3 OH219756 2.177 5.523 4.265 0.0896 0.0438 0.3786 21061TIP3 H119757 2.093 5.526 4.219 0.9215 1.0476 -1.1855 21061TIP3 H219758 2.230 5.461 4.215 0.6134 0.2008 0.7268 21062TIP3 OH219759 0.252 2.370 11.550 0.1552 -0.6440 0.1194 21062TIP3 H119760 0.257 2.367 11.645 0.5574 0.6410 0.1533 21062TIP3 H219761 0.226 2.460 11.529 2.2125 -0.2493 -1.0308 21063TIP3 OH219762 7.317 9.035 12.918 0.4040 0.4801 0.1348 21063TIP3 H119763 7.397 9.021 12.968 1.3643 -0.8726 -1.6776 21063TIP3 H219764 7.260 9.084 12.977 1.8447 -0.1631 2.1571 21064TIP3 OH219765 8.608 2.849 13.076 0.3881 0.4040 -0.0998 21064TIP3 H119766 8.613 2.843 12.981 0.0362 0.8927 -0.1490 21064TIP3 H219767 8.690 2.809 13.107 0.0038 -0.8021 -0.5645 21065TIP3 OH219768 7.227 2.708 13.533 0.0683 0.6517 0.0960 21065TIP3 H119769 7.294 2.775 13.516 2.2270 -1.6476 -1.3160 21065TIP3 H219770 7.210 2.713 13.627 1.8276 1.7231 0.3997 21066TIP3 OH219771 3.815 0.298 1.823 -0.1105 0.2608 0.4416 21066TIP3 H119772 3.765 0.379 1.826 0.2985 0.5261 0.3000 21066TIP3 H219773 3.841 0.282 1.914 2.1697 1.8183 0.1555 21067TIP3 OH219774 4.120 5.745 12.390 0.0585 -0.0450 0.1331 21067TIP3 H119775 4.197 5.753 12.446 0.9813 -2.1432 -0.7288 21067TIP3 H219776 4.126 5.820 12.330 1.2739 -0.0193 0.2662 21068TIP3 OH219777 6.525 1.710 13.202 0.1763 0.0341 0.3673 21068TIP3 H119778 6.485 1.737 13.120 -1.7951 -1.4068 0.7928 21068TIP3 H219779 6.536 1.615 13.193 -0.8021 -0.2774 2.0315 21069TIP3 OH219780 11.118 9.551 12.744 0.4858 -0.7281 -0.1067 21069TIP3 H119781 11.097 9.627 12.690 -2.0590 -2.1080 -1.2158 21069TIP3 H219782 11.109 9.581 12.834 2.4731 0.9875 -0.4040 21070TIP3 OH219783 4.079 2.351 10.051 0.3511 0.2018 0.2560 21070TIP3 H119784 4.011 2.366 9.986 -2.8257 -0.9214 3.0366 21070TIP3 H219785 4.115 2.438 10.070 -2.0142 1.2200 0.3563 21071TIP3 OH219786 5.496 7.652 12.753 -0.1161 -0.2860 0.4288 21071TIP3 H119787 5.438 7.719 12.717 0.3836 -1.4145 -2.8487 21071TIP3 H219788 5.566 7.644 12.688 0.1721 -3.4994 0.9718 21072TIP3 OH219789 10.347 11.032 1.468 0.1120 -0.1176 0.0333 21072TIP3 H119790 10.377 11.087 1.395 0.9472 1.0761 1.2355 21072TIP3 H219791 10.398 11.062 1.543 -0.1987 -1.8276 0.9727 21073TIP3 OH219792 9.328 5.777 13.588 0.0942 -0.0361 0.0745 21073TIP3 H119793 9.310 5.746 13.677 1.0492 -1.5095 -0.1974 21073TIP3 H219794 9.421 5.802 13.590 -0.7771 3.7873 0.4818 21074TIP3 OH219795 6.232 5.853 1.020 0.5145 -0.0323 0.5605 21074TIP3 H119796 6.140 5.834 1.035 0.5271 0.2005 0.9569 21074TIP3 H219797 6.242 5.945 1.045 0.1791 0.9748 -2.5702 21075TIP3 OH219798 6.038 8.270 1.126 -0.3007 -0.5614 -0.2948 21075TIP3 H119799 5.994 8.269 1.041 -1.1642 1.5013 0.0566 21075TIP3 H219800 6.000 8.197 1.174 -1.7259 -0.2033 -0.8183 21076TIP3 OH219801 4.287 9.994 0.747 0.0957 0.2375 -0.2499 21076TIP3 H119802 4.244 9.912 0.771 -0.3994 0.4762 -0.3028 21076TIP3 H219803 4.238 10.062 0.793 0.7663 0.4733 0.1336 21077TIP3 OH219804 9.892 6.818 12.698 0.4833 -0.0751 0.3390 21077TIP3 H119805 9.932 6.731 12.697 0.2200 -0.2000 0.5281 21077TIP3 H219806 9.947 6.871 12.639 1.7877 0.1411 1.6989 21078TIP3 OH219807 2.983 3.556 8.600 0.2826 0.8674 -0.6102 21078TIP3 H119808 3.021 3.640 8.626 2.2665 -0.1540 -0.0124 21078TIP3 H219809 3.053 3.511 8.554 -0.5734 -0.6729 -0.4818 21079TIP3 OH219810 10.357 8.872 3.471 -0.2180 0.0885 -0.4632 21079TIP3 H119811 10.379 8.840 3.559 -0.5470 0.3496 -0.2830 21079TIP3 H219812 10.308 8.800 3.431 -2.5072 0.9667 0.5685 21080TIP3 OH219813 11.347 8.183 3.572 0.1200 0.3790 0.5286 21080TIP3 H119814 11.282 8.252 3.559 -0.5408 -0.4317 -0.6937 21080TIP3 H219815 11.410 8.220 3.634 -0.1598 2.1090 -0.1687 21081TIP3 OH219816 11.066 2.428 3.867 -0.3194 0.6659 -0.2240 21081TIP3 H119817 11.149 2.416 3.820 -0.7104 -0.5584 -0.6404 21081TIP3 H219818 11.020 2.345 3.855 -1.2372 1.0196 0.7475 21082TIP3 OH219819 2.072 0.353 9.592 -0.8263 -1.0536 -0.2626 21082TIP3 H119820 2.109 0.313 9.671 -0.3631 0.4477 0.3260 21082TIP3 H219821 2.146 0.359 9.531 -0.1697 1.3222 0.6625 21083TIP3 OH219822 10.342 2.393 8.903 0.0821 0.9944 -0.5183 21083TIP3 H119823 10.402 2.467 8.908 0.1106 0.9697 -0.4938 21083TIP3 H219824 10.375 2.331 8.968 1.4130 -0.0237 -2.0796 21084TIP3 OH219825 9.050 0.427 11.227 0.1481 -0.4251 -0.4467 21084TIP3 H119826 9.062 0.474 11.145 -0.9012 -2.9222 -2.1603 21084TIP3 H219827 8.957 0.433 11.246 0.3095 -0.2440 0.3305 21085TIP3 OH219828 4.466 4.413 2.652 -0.2805 -0.3388 -0.1529 21085TIP3 H119829 4.496 4.360 2.578 -1.6552 -1.1830 -0.1184 21085TIP3 H219830 4.380 4.379 2.674 -1.5302 2.3104 -0.5531 21086TIP3 OH219831 3.712 8.213 9.321 0.4687 -0.0723 -0.7366 21086TIP3 H119832 3.662 8.135 9.343 1.8072 -1.4365 -2.2166 21086TIP3 H219833 3.714 8.213 9.225 1.0950 1.4064 -0.7471 21087TIP3 OH219834 2.194 4.421 11.638 -0.6694 0.6907 0.0991 21087TIP3 H119835 2.197 4.375 11.722 2.7673 0.9184 0.2580 21087TIP3 H219836 2.180 4.513 11.661 -1.8512 0.4903 0.2231 21088TIP3 OH219837 1.765 0.603 1.788 0.0281 -0.4184 0.4430 21088TIP3 H119838 1.807 0.651 1.717 0.8679 1.7076 2.2868 21088TIP3 H219839 1.705 0.666 1.828 -1.3288 -1.9390 0.9151 21089TIP3 OH219840 11.204 0.052 8.865 0.2025 0.0143 -0.5159 21089TIP3 H119841 11.164 0.127 8.822 -1.0149 -0.6603 -0.6343 21089TIP3 H219842 11.214 -0.013 8.795 1.4201 0.1248 -0.4578 21090TIP3 OH219843 1.771 0.954 13.522 -0.1127 -0.3600 0.4161 21090TIP3 H119844 1.711 0.968 13.450 1.5739 0.1499 -0.9647 21090TIP3 H219845 1.730 0.998 13.597 -0.3744 2.0330 -1.0377 21091TIP3 OH219846 10.874 0.927 11.073 0.1099 -0.0316 0.8620 21091TIP3 H119847 10.917 0.897 11.153 0.8421 -2.2054 -0.2665 21091TIP3 H219848 10.932 0.898 11.002 -0.3329 2.1348 -0.4849 21092TIP3 OH219849 3.981 3.827 12.994 -0.4920 0.4010 0.1490 21092TIP3 H119850 3.938 3.872 13.067 -1.4199 0.1180 -0.2112 21092TIP3 H219851 3.990 3.736 13.025 0.1708 0.5274 0.3526 21093TIP3 OH219852 11.128 9.347 11.322 -0.6282 0.2290 -0.4846 21093TIP3 H119853 11.075 9.275 11.357 -0.6741 0.3264 -0.3536 21093TIP3 H219854 11.172 9.382 11.399 -1.3811 0.9943 -0.3952 21094TIP3 OH219855 11.193 4.030 0.789 -0.1371 0.3255 0.0437 21094TIP3 H119856 11.238 4.085 0.853 -0.5957 -0.2995 0.9350 21094TIP3 H219857 11.240 3.946 0.793 -0.1264 0.3021 -0.4966 21095TIP3 OH219858 1.134 0.375 10.247 0.5106 -0.2840 0.1166 21095TIP3 H119859 1.197 0.336 10.187 0.4307 0.4796 -0.4684 21095TIP3 H219860 1.148 0.470 10.239 0.7615 -0.1756 1.5729 21096TIP3 OH219861 11.184 6.810 12.855 0.5694 -0.7745 0.1588 21096TIP3 H119862 11.163 6.894 12.897 0.1223 0.3352 -2.1260 21096TIP3 H219863 11.099 6.768 12.843 0.8792 -2.1977 2.3942 21097TIP3 OH219864 4.579 11.549 0.520 0.9842 0.2020 -0.0078 21097TIP3 H119865 4.496 11.569 0.477 0.5006 -1.3291 0.1526 21097TIP3 H219866 4.568 11.582 0.610 -0.0041 -1.1804 0.4149 21098TIP3 OH219867 0.305 0.677 3.362 0.2781 -0.5134 0.4604 21098TIP3 H119868 0.221 0.643 3.394 -0.2718 -0.1385 -0.5248 21098TIP3 H219869 0.351 0.705 3.440 -1.2298 0.8434 0.9036 21099TIP3 OH219870 11.587 10.994 0.294 0.2340 -0.0318 0.6153 21099TIP3 H119871 11.559 10.924 0.235 -1.4132 1.5767 -0.6346 21099TIP3 H219872 11.518 11.061 0.287 -0.3885 0.0722 4.7976 21100TIP3 OH219873 9.055 5.274 9.258 0.0750 -0.8958 -0.3906 21100TIP3 H119874 9.009 5.274 9.342 0.7440 0.3385 -0.0003 21100TIP3 H219875 9.055 5.366 9.231 -0.0803 -1.2673 -1.7266 21101TIP3 OH219876 2.556 2.737 12.148 0.5408 -0.6410 -0.3162 21101TIP3 H119877 2.590 2.743 12.059 -0.8160 1.2073 -0.7676 21101TIP3 H219878 2.572 2.646 12.174 -0.0458 -1.5576 -2.8685 21102TIP3 OH219879 2.320 4.796 9.016 1.1473 -0.0467 -0.0442 21102TIP3 H119880 2.276 4.876 8.986 1.2424 0.1297 0.2762 21102TIP3 H219881 2.370 4.824 9.093 2.9565 0.0650 -1.1966 21103TIP3 OH219882 0.049 6.989 12.365 -0.4734 -0.2222 -0.1852 21103TIP3 H119883 0.144 6.977 12.376 -0.0840 2.4041 0.0269 21103TIP3 H219884 0.042 7.048 12.290 -1.8962 0.3566 0.3867 21104TIP3 OH219885 1.612 5.721 4.035 0.1930 0.0242 -0.4055 21104TIP3 H119886 1.655 5.748 3.954 0.8096 -1.8080 -0.7433 21104TIP3 H219887 1.640 5.630 4.047 -1.3747 -0.3215 0.8733 21105TIP3 OH219888 8.110 8.400 10.772 -0.5938 0.3023 -0.5342 21105TIP3 H119889 8.054 8.467 10.812 0.5667 0.5202 0.8141 21105TIP3 H219890 8.097 8.411 10.678 -0.2004 2.6667 -0.3833 21106TIP3 OH219891 10.819 10.136 9.694 0.2142 -0.4740 -0.6313 21106TIP3 H119892 10.747 10.104 9.749 1.8102 0.8649 2.5516 21106TIP3 H219893 10.832 10.068 9.629 -3.2439 -1.1998 -0.7549 21107TIP3 OH219894 1.278 4.429 9.161 0.1962 -0.3668 -0.4648 21107TIP3 H119895 1.269 4.522 9.139 0.9099 -0.2537 -0.3105 21107TIP3 H219896 1.306 4.429 9.252 2.8932 -0.5914 -1.1939 21108TIP3 OH219897 9.690 4.476 9.192 0.0932 0.1797 0.1896 21108TIP3 H119898 9.662 4.566 9.206 -0.1676 0.0205 0.7161 21108TIP3 H219899 9.737 4.453 9.272 -1.6556 -0.8432 0.9804 21109TIP3 OH219900 5.390 8.425 13.030 0.3539 0.4179 -0.0492 21109TIP3 H119901 5.444 8.468 13.096 -0.8784 -0.2435 1.4447 21109TIP3 H219902 5.380 8.490 12.961 -0.4422 2.1335 1.5875 21110TIP3 OH219903 4.535 3.702 3.483 0.4826 0.2543 0.2112 21110TIP3 H119904 4.453 3.730 3.444 0.2221 1.2049 1.3851 21110TIP3 H219905 4.569 3.780 3.528 2.6139 0.2287 -1.1799 21111TIP3 OH219906 1.811 10.751 1.899 0.0443 0.4447 -0.3066 21111TIP3 H119907 1.872 10.798 1.842 0.7040 1.0641 0.8768 21111TIP3 H219908 1.756 10.821 1.937 1.7584 0.4769 2.3468 21112TIP3 OH219909 7.901 2.191 9.853 0.0431 0.3263 0.5629 21112TIP3 H119910 7.966 2.167 9.786 -0.6637 0.8572 -0.3252 21112TIP3 H219911 7.926 2.139 9.929 0.7180 -0.4847 -0.1848 21113TIP3 OH219912 3.331 5.226 10.878 0.0157 0.4270 0.0571 21113TIP3 H119913 3.248 5.232 10.925 -0.1746 2.1040 -0.4319 21113TIP3 H219914 3.306 5.219 10.786 0.3987 2.1754 -0.2008 21114TIP3 OH219915 1.875 4.287 10.904 -0.3709 -0.0823 -0.3637 21114TIP3 H119916 1.779 4.290 10.900 -0.3491 0.2187 -0.8491 21114TIP3 H219917 1.900 4.371 10.942 -0.2304 0.7550 -2.1984 21115TIP3 OH219918 10.929 4.723 13.304 -0.1192 0.6543 -0.7183 21115TIP3 H119919 10.978 4.657 13.354 -1.5504 -0.2520 -0.4373 21115TIP3 H219920 10.940 4.697 13.212 0.0638 0.5441 -0.6637 21116TIP3 OH219921 7.967 2.198 0.309 0.4446 -0.5086 -0.1575 21116TIP3 H119922 7.875 2.210 0.331 0.2376 -0.5629 -0.9775 21116TIP3 H219923 7.984 2.264 0.241 0.9430 -0.6667 -0.1893 21117TIP3 OH219924 7.863 2.681 2.097 0.0062 -0.1206 -0.0729 21117TIP3 H119925 7.896 2.603 2.142 -0.9559 0.0038 0.8745 21117TIP3 H219926 7.907 2.679 2.012 -0.1635 -1.8265 -0.1572 21118TIP3 OH219927 3.413 4.997 0.817 -0.1903 -0.4052 -0.5863 21118TIP3 H119928 3.482 4.959 0.871 0.0938 1.0656 0.1315 21118TIP3 H219929 3.369 4.922 0.778 0.1780 -1.4771 0.9709 21119TIP3 OH219930 6.928 1.649 2.099 -0.3285 0.5660 -0.2060 21119TIP3 H119931 6.880 1.721 2.141 0.3874 1.1521 -0.3728 21119TIP3 H219932 6.868 1.575 2.102 -1.0193 1.1303 0.1160 21120TIP3 OH219933 9.710 7.886 8.809 -0.5081 0.1603 0.7330 21120TIP3 H119934 9.745 7.962 8.856 -0.3808 0.2067 0.5603 21120TIP3 H219935 9.645 7.922 8.750 0.9493 0.3820 -0.8029 21121TIP3 OH219936 10.111 3.669 1.438 0.7598 -0.2498 -0.4277 21121TIP3 H119937 10.035 3.703 1.390 0.2930 1.3658 1.2957 21121TIP3 H219938 10.180 3.734 1.422 1.1228 -0.6043 -0.3101 21122TIP3 OH219939 0.354 4.502 9.352 -0.0551 -0.2945 0.5301 21122TIP3 H119940 0.393 4.518 9.266 -0.0557 1.0103 0.7468 21122TIP3 H219941 0.402 4.560 9.411 -0.8324 -0.3054 1.1960 21123TIP3 OH219942 5.523 8.208 0.234 -0.6511 -0.2589 0.4462 21123TIP3 H119943 5.560 8.125 0.203 -1.1657 -0.4715 0.3861 21123TIP3 H219944 5.451 8.226 0.172 0.2103 0.8430 -0.2699 21124TIP3 OH219945 6.464 7.360 12.197 -0.4266 0.2309 0.2295 21124TIP3 H119946 6.447 7.311 12.117 -0.3095 -0.9008 0.8639 21124TIP3 H219947 6.377 7.374 12.235 -0.3762 -0.9183 0.8335 21125TIP3 OH219948 6.626 9.254 13.041 0.1983 -0.0307 -0.4870 21125TIP3 H119949 6.570 9.196 12.990 -3.1343 2.2048 0.2843 21125TIP3 H219950 6.676 9.303 12.976 -2.1470 1.0266 -1.6147 21126TIP3 OH219951 10.945 3.932 0.980 -0.2755 0.1017 -0.4205 21126TIP3 H119952 10.950 3.943 0.885 0.9381 -0.1446 -0.4059 21126TIP3 H219953 11.036 3.940 1.010 0.1389 -4.2538 0.1846 21127TIP3 OH219954 9.365 7.325 4.327 0.3314 -0.3333 0.0511 21127TIP3 H119955 9.396 7.374 4.403 0.2189 -1.3597 0.7807 21127TIP3 H219956 9.293 7.379 4.292 1.0419 0.6430 0.0495 21128TIP3 OH219957 8.032 2.096 11.165 0.1711 0.5844 0.5965 21128TIP3 H119958 8.026 2.181 11.209 -0.1096 1.3634 -0.8674 21128TIP3 H219959 8.126 2.083 11.151 0.2915 0.1388 1.7523 21129TIP3 OH219960 4.877 6.927 3.421 -0.4181 0.1608 0.1457 21129TIP3 H119961 4.888 6.916 3.326 0.0615 -0.3686 0.2563 21129TIP3 H219962 4.909 7.015 3.439 0.8476 -0.2588 0.0182 21130TIP3 OH219963 10.476 1.292 12.883 -0.0109 0.4786 0.2952 21130TIP3 H119964 10.555 1.260 12.839 0.0746 1.3126 -0.1861 21130TIP3 H219965 10.478 1.251 12.969 0.1695 -0.6655 -0.2415 21131TIP3 OH219966 0.393 10.479 12.345 0.5248 -0.3377 -0.0337 21131TIP3 H119967 0.349 10.564 12.337 -0.3110 -0.7804 -0.3620 21131TIP3 H219968 0.321 10.415 12.342 1.0927 -1.0328 0.7453 21132TIP3 OH219969 5.227 1.441 12.419 0.0746 -0.8359 0.4823 21132TIP3 H119970 5.284 1.451 12.343 -1.1114 2.4105 -0.1512 21132TIP3 H219971 5.286 1.429 12.493 1.4795 0.2716 -0.4180 21133TIP3 OH219972 3.064 6.187 12.850 -0.1061 -0.1516 -0.2819 21133TIP3 H119973 3.016 6.165 12.770 -1.6530 1.9989 -0.0318 21133TIP3 H219974 3.001 6.171 12.920 0.8233 -0.8221 0.4204 21134TIP3 OH219975 1.910 10.381 4.545 -0.1889 -0.0155 -0.1519 21134TIP3 H119976 1.855 10.313 4.507 -1.4552 0.3497 0.9576 21134TIP3 H219977 1.873 10.396 4.632 0.9630 1.0713 0.1821 21135TIP3 OH219978 8.667 7.735 3.634 0.7329 0.1996 0.6765 21135TIP3 H119979 8.722 7.756 3.558 0.3068 -1.0505 0.0072 21135TIP3 H219980 8.578 7.751 3.605 0.5802 -0.0931 0.9798 21136TIP3 OH219981 0.755 6.386 0.298 -0.8977 -0.3393 -0.3789 21136TIP3 H119982 0.781 6.305 0.253 -0.3808 1.8425 -4.4528 21136TIP3 H219983 0.666 6.403 0.268 -1.3840 0.1819 1.2424 21137TIP3 OH219984 11.301 1.882 1.786 -0.0360 0.9319 0.5110 21137TIP3 H119985 11.242 1.952 1.816 -0.4426 0.4883 0.7581 21137TIP3 H219986 11.299 1.818 1.857 -0.0265 0.4556 0.0795 21138TIP3 OH219987 6.179 3.414 4.344 -0.1036 0.3642 -0.0642 21138TIP3 H119988 6.208 3.384 4.258 1.5736 1.7507 -0.0340 21138TIP3 H219989 6.155 3.506 4.330 3.3565 1.6596 1.5118 21139TIP3 OH219990 4.882 6.746 2.614 0.7071 -0.0730 0.4840 21139TIP3 H119991 4.897 6.737 2.708 -0.6115 1.0564 0.8248 21139TIP3 H219992 4.837 6.665 2.589 3.2226 -1.5118 0.2880 21140TIP3 OH219993 9.932 4.448 12.199 -0.2303 -0.5005 0.6146 21140TIP3 H119994 9.979 4.531 12.191 0.1716 -0.8346 -0.8314 21140TIP3 H219995 9.856 4.469 12.253 -0.4067 0.9503 -0.1415 21141TIP3 OH219996 5.188 10.683 12.050 -0.8948 -0.1007 0.3135 21141TIP3 H119997 5.241 10.743 11.998 0.7662 -0.5104 1.4795 21141TIP3 H219998 5.147 10.625 11.985 -0.3226 0.5478 -0.6431 21142TIP3 OH219999 11.132 6.421 0.344 -0.5396 0.1713 0.2019 21142TIP3 H120000 11.183 6.398 0.266 -0.2438 -2.2199 1.0163 21142TIP3 H220001 11.047 6.448 0.310 -0.1014 0.1353 -0.9763 21143TIP3 OH220002 11.222 9.856 13.634 0.3827 -0.5472 -0.2691 21143TIP3 H120003 11.215 9.767 13.600 0.3072 -0.6028 -0.1134 21143TIP3 H220004 11.168 9.909 13.576 -1.4171 -0.9684 0.9268 21144TIP3 OH220005 6.412 1.897 0.947 -0.1788 0.5385 0.6801 21144TIP3 H120006 6.482 1.919 1.009 0.9661 1.5140 -0.8841 21144TIP3 H220007 6.443 1.816 0.905 0.2639 1.1978 -0.3121 21145TIP3 OH220008 9.544 7.905 9.488 -0.2690 -0.1591 -0.7376 21145TIP3 H120009 9.609 7.897 9.418 -1.3482 -0.6778 -1.7155 21145TIP3 H220010 9.592 7.886 9.569 0.6000 -1.4239 -1.5363 21146TIP3 OH220011 1.802 3.554 3.964 -0.2230 -0.5071 0.1035 21146TIP3 H120012 1.719 3.519 3.995 0.3263 -0.8005 1.2940 21146TIP3 H220013 1.858 3.478 3.954 0.8325 -0.0977 2.2601 21147TIP3 OH220014 1.699 7.158 0.320 0.1925 0.7789 0.1948 21147TIP3 H120015 1.662 7.246 0.328 -2.3275 0.0361 -1.8798 21147TIP3 H220016 1.722 7.149 0.227 -0.8480 -1.1458 0.0555 21148TIP3 OH220017 10.560 8.466 13.314 0.0971 0.4670 -0.2266 21148TIP3 H120018 10.585 8.482 13.223 -2.2383 0.7056 -0.8900 21148TIP3 H220019 10.482 8.411 13.308 -1.0290 1.7672 1.5669 21149TIP3 OH220020 11.536 9.105 2.962 0.6178 -0.0199 -0.2060 21149TIP3 H120021 11.572 9.017 2.974 1.3039 0.2945 0.1158 21149TIP3 H220022 11.471 9.115 3.031 -0.7434 -0.9124 -1.3108 21150TIP3 OH220023 0.769 6.646 2.552 0.3862 -0.2639 -0.0093 21150TIP3 H120024 0.822 6.607 2.621 -0.7077 -1.8270 -0.0023 21150TIP3 H220025 0.822 6.719 2.519 1.4530 -0.2519 1.6237 21151TIP3 OH220026 4.094 6.541 11.487 -0.1768 0.0298 -0.0905 21151TIP3 H120027 4.179 6.569 11.520 -0.0604 1.0729 -1.2213 21151TIP3 H220028 4.057 6.619 11.445 -0.9726 -0.8268 -1.0501 21152TIP3 OH220029 4.525 1.484 8.603 0.0560 0.0408 0.6621 21152TIP3 H120030 4.547 1.573 8.575 0.8264 -0.6228 -0.9290 21152TIP3 H220031 4.535 1.431 8.525 -0.0305 -1.5339 1.6774 21153TIP3 OH220032 1.168 3.906 9.977 -0.3423 0.2528 -0.2559 21153TIP3 H120033 1.121 3.986 9.998 -2.1979 -0.3817 -1.7390 21153TIP3 H220034 1.154 3.849 10.053 -2.7943 -0.2275 -0.9740 21154TIP3 OH220035 9.344 4.372 13.486 -0.6594 -0.5138 0.4998 21154TIP3 H120036 9.352 4.345 13.578 -0.3264 0.7907 0.8772 21154TIP3 H220037 9.434 4.389 13.459 -0.8935 0.8578 0.5061 21155TIP3 OH220038 3.877 4.756 1.094 -0.6759 0.1370 0.1804 21155TIP3 H120039 3.896 4.811 1.017 -0.5324 -2.2545 -1.6199 21155TIP3 H220040 3.954 4.766 1.149 0.1019 0.4547 -0.9176 21156TIP3 OH220041 11.443 10.911 0.813 -0.2117 -0.0264 0.0759 21156TIP3 H120042 11.365 10.856 0.807 -0.1391 -0.0387 -0.9155 21156TIP3 H220043 11.498 10.883 0.740 0.2450 0.7238 0.1250 21157TIP3 OH220044 9.328 2.658 3.788 -0.1132 -0.4515 -0.0697 21157TIP3 H120045 9.397 2.702 3.738 -0.2227 0.2828 0.4065 21157TIP3 H220046 9.270 2.622 3.721 2.0818 -3.4326 -0.5811 21158TIP3 OH220047 8.078 2.903 1.071 -0.2898 -0.3192 -0.1941 21158TIP3 H120048 8.128 2.878 0.993 -0.7643 -2.0098 0.0059 21158TIP3 H220049 8.141 2.949 1.126 1.0132 -2.1911 -0.0517 21159TIP3 OH220050 2.525 4.796 13.187 -0.1162 -0.1678 0.1882 21159TIP3 H120051 2.606 4.809 13.136 0.1909 -0.8547 0.4883 21159TIP3 H220052 2.540 4.714 13.235 -1.1953 -0.5717 -0.1360 21160TIP3 OH220053 11.157 7.093 10.010 0.0860 0.6056 0.2314 21160TIP3 H120054 11.187 7.091 9.919 0.0108 0.7621 0.2018 21160TIP3 H220055 11.224 7.143 10.057 0.8104 -0.6024 0.5274 21161TIP3 OH220056 4.097 10.283 1.483 -0.8828 0.1376 -0.0834 21161TIP3 H120057 4.038 10.358 1.469 -0.7494 0.2186 -0.2198 21161TIP3 H220058 4.050 10.208 1.447 0.3147 0.6571 -3.0924 21162TIP3 OH220059 3.347 0.038 1.786 -0.0839 -0.1208 0.1623 21162TIP3 H120060 3.311 -0.050 1.775 -2.1446 0.7620 -0.6288 21162TIP3 H220061 3.372 0.065 1.697 1.4974 -0.2425 0.5321 21163TIP3 OH220062 3.411 3.470 10.719 -0.4667 -0.1235 -0.4525 21163TIP3 H120063 3.426 3.559 10.754 1.8548 -0.8465 0.5831 21163TIP3 H220064 3.380 3.484 10.630 -0.5632 1.7309 -0.1712 21164TIP3 OH220065 0.248 4.627 10.909 0.8173 -0.6845 -0.1213 21164TIP3 H120066 0.279 4.704 10.862 1.5869 -0.3988 0.8326 21164TIP3 H220067 0.325 4.592 10.953 -0.2179 0.2999 2.6771 21165TIP3 OH220068 1.869 7.370 3.295 0.7164 0.0658 0.3447 21165TIP3 H120069 1.829 7.454 3.319 0.6380 -0.0019 0.4539 21165TIP3 H220070 1.911 7.387 3.211 -0.1781 -0.0655 -0.1342 21166TIP3 OH220071 10.639 9.066 1.087 0.0606 0.0027 -0.7002 21166TIP3 H120072 10.590 9.019 1.155 0.6940 2.1332 1.3659 21166TIP3 H220073 10.715 9.103 1.133 0.3209 1.8707 -2.4851 21167TIP3 OH220074 9.090 2.260 9.917 -0.0544 -0.2948 -0.6108 21167TIP3 H120075 9.025 2.204 9.958 -0.7171 0.6124 -0.3920 21167TIP3 H220076 9.139 2.299 9.990 0.5665 -0.7612 -0.7657 21168TIP3 OH220077 0.885 4.909 13.070 -0.8720 -0.4026 -0.7945 21168TIP3 H120078 0.880 5.004 13.063 0.4629 -0.1396 1.0101 21168TIP3 H220079 0.862 4.877 12.983 -2.8907 1.4756 -1.0239 21169TIP3 OH220080 1.522 4.021 1.132 0.0368 0.8274 0.3097 21169TIP3 H120081 1.445 3.996 1.183 1.4087 0.2722 2.2363 21169TIP3 H220082 1.524 4.116 1.136 0.2227 0.7883 1.5357 21170TIP3 OH220083 1.662 4.194 3.108 -0.1981 0.0588 -0.0174 21170TIP3 H120084 1.610 4.124 3.069 -1.3115 0.4777 0.6530 21170TIP3 H220085 1.630 4.200 3.198 -0.7613 2.0021 -0.2996 21171TIP3 OH220086 0.164 2.357 0.751 0.8777 0.3742 -0.2163 21171TIP3 H120087 0.079 2.390 0.721 -0.3005 -0.3169 2.1482 21171TIP3 H220088 0.228 2.419 0.715 -0.3368 -0.1684 -3.7499 21172TIP3 OH220089 2.726 8.212 1.831 0.1574 0.1201 0.0506 21172TIP3 H120090 2.768 8.181 1.751 -1.5467 -2.2074 -0.0387 21172TIP3 H220091 2.797 8.217 1.895 1.2227 0.1979 -1.0937 21173TIP3 OH220092 4.224 1.286 1.023 0.5535 0.5315 0.6018 21173TIP3 H120093 4.207 1.380 1.030 0.7776 0.5123 1.6674 21173TIP3 H220094 4.186 1.260 0.939 -0.6485 1.3300 0.8817 21174TIP3 OH220095 10.067 5.778 11.862 0.0625 0.4026 -0.2784 21174TIP3 H120096 10.158 5.749 11.860 -0.5907 -1.9109 0.4751 21174TIP3 H220097 10.049 5.807 11.772 0.9781 -1.0434 -0.9620 21175TIP3 OH220098 2.178 2.781 2.120 -0.3803 -0.1887 -0.0940 21175TIP3 H120099 2.194 2.872 2.145 -2.0237 -0.0477 0.6379 21175TIP3 H220100 2.118 2.787 2.046 1.0254 -0.6787 -1.3060 21176TIP3 OH220101 4.984 5.646 11.509 -0.0609 0.2069 -0.4271 21176TIP3 H120102 4.929 5.709 11.464 -0.9444 0.1995 0.6017 21176TIP3 H220103 4.958 5.561 11.473 1.7693 0.4329 -2.4824 21177TIP3 OH220104 8.146 6.414 13.613 0.3769 0.3706 0.1860 21177TIP3 H120105 8.069 6.470 13.614 0.1485 0.0500 1.0746 21177TIP3 H220106 8.161 6.396 13.520 0.7348 2.2566 -0.1549 21178TIP3 OH220107 2.980 4.259 8.659 -0.5552 0.2530 -0.9231 21178TIP3 H120108 3.025 4.311 8.593 -0.7187 0.9166 -0.5191 21178TIP3 H220109 3.042 4.188 8.679 0.3075 1.1157 -0.4290 21179TIP3 OH220110 1.802 4.567 12.689 0.1512 -0.4286 0.3800 21179TIP3 H120111 1.749 4.607 12.620 -0.1414 -0.8995 0.3280 21179TIP3 H220112 1.845 4.641 12.732 0.8276 -0.1639 -0.7006 21180TIP3 OH220113 10.985 2.626 9.361 -0.0069 0.9330 0.2843 21180TIP3 H120114 10.944 2.545 9.333 1.0237 0.1446 0.9879 21180TIP3 H220115 10.991 2.679 9.281 -1.7050 0.7974 0.0400 21181TIP3 OH220116 0.677 6.657 11.738 0.2224 -0.2278 -0.2939 21181TIP3 H120117 0.687 6.566 11.765 -1.5006 0.3698 2.8873 21181TIP3 H220118 0.766 6.691 11.733 0.8301 -1.7886 -0.5266 21182TIP3 OH220119 9.600 7.549 0.715 -0.1047 -0.1287 0.3802 21182TIP3 H120120 9.666 7.481 0.724 -0.3464 -0.3862 0.2289 21182TIP3 H220121 9.637 7.610 0.652 -0.3984 -0.7573 -0.4179 21183TIP3 OH220122 1.582 10.954 11.336 0.3915 -0.2858 0.3621 21183TIP3 H120123 1.642 10.885 11.367 -0.0378 -0.9472 -0.2534 21183TIP3 H220124 1.543 10.918 11.256 0.8626 1.0598 -0.5011 21184TIP3 OH220125 3.264 0.917 9.351 0.1532 0.2958 0.1183 21184TIP3 H120126 3.309 0.940 9.269 0.1060 -2.0394 -0.6375 21184TIP3 H220127 3.174 0.898 9.325 0.5328 -2.1300 0.3459 21185TIP3 OH220128 8.509 8.104 12.662 0.3075 0.2490 0.0556 21185TIP3 H120129 8.524 8.192 12.627 1.9029 0.2076 0.5461 21185TIP3 H220130 8.487 8.119 12.754 -0.0157 0.1659 -0.0088 21186TIP3 OH220131 8.009 6.962 3.649 0.7266 -0.1008 0.5626 21186TIP3 H120132 8.009 6.866 3.654 1.3726 -0.0461 2.3715 21186TIP3 H220133 7.963 6.990 3.728 0.0392 1.0928 -0.2363 21187TIP3 OH220134 0.161 6.621 5.216 0.3989 -0.0129 0.0423 21187TIP3 H120135 0.204 6.538 5.234 -1.2853 -1.5480 -2.2479 21187TIP3 H220136 0.076 6.614 5.259 0.5106 0.8298 0.4129 21188TIP3 OH220137 2.476 10.147 3.786 -0.5594 -0.2966 -0.6456 21188TIP3 H120138 2.433 10.185 3.862 -1.7640 0.9945 -1.9017 21188TIP3 H220139 2.436 10.060 3.776 -0.2132 -0.5780 0.3042 21189TIP3 OH220140 9.809 1.526 12.252 -0.0139 -0.7157 -0.3083 21189TIP3 H120141 9.831 1.557 12.340 -1.1283 3.2828 -1.2225 21189TIP3 H220142 9.716 1.504 12.257 0.0283 -0.9115 -0.3821 21190TIP3 OH220143 9.906 6.415 8.823 -0.1669 0.1758 0.1477 21190TIP3 H120144 9.863 6.331 8.841 1.4633 -0.7187 0.1141 21190TIP3 H220145 9.994 6.405 8.860 0.4137 1.4770 -0.8015 21191TIP3 OH220146 9.644 11.618 2.178 -0.1107 -0.2183 0.0674 21191TIP3 H120147 9.724 11.568 2.196 -0.8935 -1.3237 0.6066 21191TIP3 H220148 9.609 11.579 2.098 -0.3976 -0.1206 0.1435 21192TIP3 OH220149 0.112 3.962 11.867 0.1012 -0.3563 0.2734 21192TIP3 H120150 0.031 3.942 11.819 0.0356 -0.5240 0.4493 21192TIP3 H220151 0.087 4.033 11.926 0.6364 1.0644 -1.1715 21193TIP3 OH220152 9.131 0.030 3.631 0.1602 0.3769 -0.1330 21193TIP3 H120153 9.122 0.123 3.610 0.1661 0.5515 0.5868 21193TIP3 H220154 9.054 0.010 3.685 0.6138 0.1984 0.4672 21194TIP3 OH220155 2.785 2.041 1.768 0.0787 0.0624 -0.5712 21194TIP3 H120156 2.766 1.981 1.696 -0.2076 0.5349 -0.8928 21194TIP3 H220157 2.752 2.126 1.738 1.4236 0.6171 -0.5579 21195TIP3 OH220158 0.307 4.706 0.288 -0.4449 0.4669 0.0978 21195TIP3 H120159 0.283 4.619 0.321 2.2487 -0.1882 0.6052 21195TIP3 H220160 0.315 4.760 0.366 1.8254 0.0376 0.2218 21196TIP3 OH220161 2.792 3.597 10.055 -0.4432 -0.2441 -0.2171 21196TIP3 H120162 2.823 3.513 10.019 -1.2866 -0.6113 -0.1090 21196TIP3 H220163 2.853 3.616 10.126 -0.2531 -0.7828 -0.2302 21197TIP3 OH220164 0.719 2.662 3.666 0.0772 0.2608 -0.3814 21197TIP3 H120165 0.697 2.749 3.698 -1.6061 0.4695 -1.9734 21197TIP3 H220166 0.794 2.635 3.720 0.2259 2.3984 0.5753 21198TIP3 OH220167 4.944 8.989 1.564 0.6147 -0.0040 -0.4695 21198TIP3 H120168 5.032 8.999 1.600 0.8157 0.8932 -1.1695 21198TIP3 H220169 4.911 9.079 1.555 -0.6852 -0.3514 0.5182 21199TIP3 OH220170 11.442 4.322 10.685 -0.6379 -0.3379 0.2066 21199TIP3 H120171 11.515 4.380 10.708 0.6439 -0.2239 -3.5027 21199TIP3 H220172 11.363 4.371 10.710 0.4722 0.5627 2.1267 21200TIP3 OH220173 5.991 6.577 13.429 -0.1778 0.3051 0.0655 21200TIP3 H120174 6.014 6.621 13.511 1.6850 -1.0076 0.3396 21200TIP3 H220175 5.997 6.645 13.362 3.0850 0.5219 0.3937 21201TIP3 OH220176 2.634 7.506 10.563 0.3873 0.1144 0.3975 21201TIP3 H120177 2.686 7.572 10.517 -1.7612 0.5227 -1.6053 21201TIP3 H220178 2.607 7.445 10.494 -1.3717 -0.3381 1.4411 21202TIP3 OH220179 1.649 4.061 12.506 -0.5826 0.3322 -0.5721 21202TIP3 H120180 1.636 3.999 12.578 1.1524 -0.5606 -0.9803 21202TIP3 H220181 1.696 4.011 12.439 0.0294 1.8270 -1.3066 21203TIP3 OH220182 0.585 0.557 0.712 0.3074 -0.6264 -0.1887 21203TIP3 H120183 0.493 0.567 0.738 0.4753 -0.6255 0.4261 21203TIP3 H220184 0.591 0.605 0.629 0.1592 0.9386 0.6657 21204TIP3 OH220185 11.074 4.321 9.521 -0.3309 0.1096 0.3676 21204TIP3 H120186 11.060 4.400 9.469 -1.4775 -1.4288 -1.7855 21204TIP3 H220187 11.010 4.258 9.488 0.6487 -1.8100 1.9008 21205TIP3 OH220188 11.063 5.621 13.505 0.0585 -0.5396 -0.3281 21205TIP3 H120189 10.975 5.654 13.487 0.7952 0.9913 -1.2574 21205TIP3 H220190 11.052 5.525 13.506 -1.4756 -0.4097 -1.1634 21206TIP3 OH220191 11.347 4.919 2.526 -1.0670 -0.4028 -0.0148 21206TIP3 H120192 11.422 4.900 2.469 -0.2820 -0.7922 1.0975 21206TIP3 H220193 11.308 4.998 2.490 0.4937 0.3825 -0.0547 21207TIP3 OH220194 7.442 3.702 3.929 0.0807 -0.0629 -0.3317 21207TIP3 H120195 7.431 3.673 4.020 -0.0253 1.1328 0.0594 21207TIP3 H220196 7.353 3.699 3.893 -0.4663 2.5070 0.5992 21208TIP3 OH220197 4.680 4.058 12.430 -0.4402 -0.1095 -0.3809 21208TIP3 H120198 4.620 4.121 12.471 0.5713 1.1194 -0.7029 21208TIP3 H220199 4.706 4.101 12.348 -1.2340 -1.8335 -1.5871 21209TIP3 OH220200 1.069 2.744 9.699 0.0109 -0.1455 -0.0373 21209TIP3 H120201 0.987 2.696 9.712 0.2641 -0.1126 2.0370 21209TIP3 H220202 1.137 2.683 9.728 0.4004 1.1147 1.9242 21210TIP3 OH220203 0.833 4.550 1.799 -0.2605 0.0240 0.0250 21210TIP3 H120204 0.818 4.562 1.892 -1.2891 0.5326 -0.1971 21210TIP3 H220205 0.777 4.477 1.774 -0.3633 0.2119 -0.2970 21211TIP3 OH220206 6.363 9.435 12.375 0.6959 0.0538 -0.3419 21211TIP3 H120207 6.390 9.386 12.453 2.4912 1.0321 -0.2730 21211TIP3 H220208 6.433 9.419 12.311 1.0833 2.0469 -0.4914 21212TIP3 OH220209 11.313 3.354 9.642 0.1991 -0.3985 0.0756 21212TIP3 H120210 11.337 3.362 9.550 0.0453 -2.3070 -0.1579 21212TIP3 H220211 11.225 3.391 9.647 0.1029 -0.5345 -0.5810 21213TIP3 OH220212 4.201 2.592 13.130 0.5198 0.2433 0.6183 21213TIP3 H120213 4.260 2.667 13.129 2.0820 -0.9540 0.5651 21213TIP3 H220214 4.200 2.562 13.039 -0.1006 0.1831 0.6399 21214TIP3 OH220215 1.442 2.101 9.998 -0.0960 -0.3343 -0.2180 21214TIP3 H120216 1.487 2.123 10.080 -2.0467 -1.5698 1.2750 21214TIP3 H220217 1.384 2.175 9.983 1.5536 0.7694 -1.5818 21215TIP3 OH220218 6.079 0.603 0.752 0.6195 -0.0572 0.5891 21215TIP3 H120219 6.137 0.565 0.818 -0.4104 -1.3897 0.7643 21215TIP3 H220220 6.106 0.562 0.670 -1.1688 -2.0616 0.9324 21216TIP3 OH220221 1.888 7.204 9.952 0.0452 0.1580 -0.6097 21216TIP3 H120222 1.844 7.136 9.900 2.7114 -0.3587 -2.3776 21216TIP3 H220223 1.901 7.164 10.038 0.2260 -0.9909 -1.1605 21217TIP3 OH220224 3.693 7.613 9.846 0.0374 -0.5301 0.0008 21217TIP3 H120225 3.753 7.670 9.894 -0.6640 0.9254 -0.7923 21217TIP3 H220226 3.745 7.579 9.773 0.5982 -1.3120 0.7583 21218TIP3 OH220227 3.091 7.079 3.514 -0.3418 -0.0501 0.1262 21218TIP3 H120228 3.113 7.172 3.505 1.3485 -0.4807 -0.5243 21218TIP3 H220229 3.043 7.058 3.433 -1.5715 0.4587 0.7053 21219TIP3 OH220230 10.363 4.912 12.569 0.1313 0.0762 -0.0212 21219TIP3 H120231 10.327 4.947 12.487 -3.1096 -2.5521 0.0807 21219TIP3 H220232 10.303 4.943 12.636 0.9198 -0.3813 0.9060 21220TIP3 OH220233 3.983 2.176 10.605 -0.0427 -0.0412 -0.5163 21220TIP3 H120234 3.986 2.124 10.525 -0.3227 -1.0581 0.1205 21220TIP3 H220235 3.942 2.258 10.579 1.5356 0.3919 -1.8124 21221TIP3 OH220236 2.438 7.447 12.193 0.2197 0.5980 -0.1325 21221TIP3 H120237 2.439 7.408 12.106 -0.7106 -1.5578 0.7736 21221TIP3 H220238 2.420 7.375 12.253 1.2594 1.9280 1.9275 21222TIP3 OH220239 7.286 6.057 11.348 0.5100 -0.1410 0.0603 21222TIP3 H120240 7.216 6.116 11.320 0.0508 0.1518 1.6968 21222TIP3 H220241 7.262 5.972 11.311 -1.1619 -0.2129 1.2038 21223TIP3 OH220242 6.442 5.989 1.669 -0.2617 -0.0172 0.1171 21223TIP3 H120243 6.427 5.929 1.742 -0.8001 -0.3229 -0.2416 21223TIP3 H220244 6.520 6.038 1.695 -0.0667 -0.5696 0.6084 21224TIP3 OH220245 8.242 10.452 2.749 -0.3223 0.1772 -0.2689 21224TIP3 H120246 8.280 10.486 2.830 1.0978 1.6861 -1.4716 21224TIP3 H220247 8.201 10.529 2.708 1.0579 0.0375 -2.0542 21225TIP3 OH220248 7.660 9.026 9.319 -0.4855 -0.1944 -0.0099 21225TIP3 H120249 7.741 9.070 9.343 -0.4180 -0.6439 0.6042 21225TIP3 H220250 7.662 9.023 9.223 0.1315 -0.0471 -0.0070 21226TIP3 OH220251 0.271 8.649 3.659 0.1528 -0.2573 -0.2614 21226TIP3 H120252 0.263 8.728 3.711 0.1222 -0.7945 0.5717 21226TIP3 H220253 0.182 8.613 3.656 -0.0407 0.2834 -1.5355 21227TIP3 OH220254 8.015 3.661 11.920 -0.5156 -0.2323 0.1920 21227TIP3 H120255 7.920 3.673 11.923 -0.5718 -0.3521 -0.8125 21227TIP3 H220256 8.027 3.576 11.879 0.0070 -0.8537 1.5920 21228TIP3 OH220257 5.747 7.154 1.926 0.1686 -0.1026 -0.0599 21228TIP3 H120258 5.667 7.159 1.980 -0.1492 -1.2239 -0.3967 21228TIP3 H220259 5.769 7.061 1.925 2.4151 0.3538 1.3333 21229TIP3 OH220260 10.919 6.073 1.875 0.5541 0.4867 -0.7078 21229TIP3 H120261 10.916 6.078 1.779 0.0654 1.8253 -0.6482 21229TIP3 H220262 10.919 6.165 1.903 -1.2508 0.1237 0.6344 21230TIP3 OH220263 4.470 7.852 12.284 -0.4407 1.1314 0.3586 21230TIP3 H120264 4.418 7.858 12.203 0.6115 -2.1773 -0.7334 21230TIP3 H220265 4.450 7.765 12.318 2.1479 0.9161 1.5079 21231TIP3 OH220266 2.674 3.044 13.389 -0.4064 -0.3674 -0.2085 21231TIP3 H120267 2.676 3.044 13.294 3.3254 -1.1325 -0.2934 21231TIP3 H220268 2.679 3.137 13.413 -1.7691 -0.1495 -0.7193 21232TIP3 OH220269 3.243 0.572 0.927 -0.3475 0.1639 -0.5403 21232TIP3 H120270 3.215 0.571 1.019 1.4688 -1.6723 0.0827 21232TIP3 H220271 3.206 0.652 0.891 -0.7069 1.1926 1.9313 21233TIP3 OH220272 11.186 11.568 4.545 -0.1672 -0.4938 1.1513 21233TIP3 H120273 11.114 11.525 4.499 0.6077 -0.0918 -0.5097 21233TIP3 H220274 11.251 11.587 4.477 1.2373 -0.2526 2.4859 21234TIP3 OH220275 4.390 0.500 12.984 0.4539 -0.1763 -0.1527 21234TIP3 H120276 4.363 0.591 12.998 0.4099 -0.0727 -0.9036 21234TIP3 H220277 4.484 0.506 12.967 0.4953 -0.3009 0.0231 21235TIP3 OH220278 2.299 8.620 1.993 0.8470 0.4538 0.4559 21235TIP3 H120279 2.311 8.573 1.910 -0.5451 -0.3314 0.6856 21235TIP3 H220280 2.232 8.571 2.040 1.7698 0.7508 2.1719 21236TIP3 OH220281 5.674 4.445 4.283 -0.2552 0.0097 -0.1945 21236TIP3 H120282 5.625 4.441 4.366 1.1899 0.4377 0.7184 21236TIP3 H220283 5.747 4.503 4.302 -0.2406 0.6181 -1.9932 21237TIP3 OH220284 0.165 4.793 4.617 0.3716 -0.2896 -0.3974 21237TIP3 H120285 0.253 4.817 4.589 0.7613 -1.5740 -0.3508 21237TIP3 H220286 0.163 4.813 4.711 0.6942 -0.4464 -0.3559 21238TIP3 OH220287 9.167 5.359 10.563 -0.7910 -0.2151 0.3331 21238TIP3 H120288 9.236 5.397 10.618 -2.2184 0.9403 1.4018 21238TIP3 H220289 9.145 5.276 10.605 1.6434 -1.9053 -1.4494 21239TIP3 OH220290 10.622 6.952 2.073 -0.2787 -0.0859 0.0407 21239TIP3 H120291 10.701 7.001 2.094 -0.6895 -0.3287 2.3840 21239TIP3 H220292 10.654 6.864 2.050 0.1557 -0.1419 0.8334 21240TIP3 OH220293 4.107 3.597 11.207 0.7110 0.4619 -0.1652 21240TIP3 H120294 4.077 3.507 11.218 1.4735 0.2792 0.5503 21240TIP3 H220295 4.203 3.590 11.205 0.7591 1.1621 -1.0329 21241TIP3 OH220296 0.272 1.223 1.132 -0.4740 -0.5348 -0.6289 21241TIP3 H120297 0.288 1.131 1.112 -0.0313 -0.4283 -0.7818 21241TIP3 H220298 0.326 1.270 1.068 0.0582 -0.1774 0.0735 21242TIP3 OH220299 0.922 7.500 1.336 0.6047 -0.3264 -0.2671 21242TIP3 H120300 0.941 7.448 1.258 -1.6999 1.0853 -1.8778 21242TIP3 H220301 0.831 7.528 1.325 0.3280 0.2565 2.7599 21243TIP3 OH220302 2.696 7.950 4.468 -0.4870 0.4697 -0.1070 21243TIP3 H120303 2.766 7.894 4.502 0.7080 0.6729 -2.1001 21243TIP3 H220304 2.635 7.958 4.542 0.3669 -1.6553 0.9380 21244TIP3 OH220305 3.617 7.286 10.580 0.6874 0.0836 0.1531 21244TIP3 H120306 3.657 7.200 10.575 -0.8812 -0.8860 2.4947 21244TIP3 H220307 3.526 7.269 10.605 -0.1930 2.3537 -1.1939 21245TIP3 OH220308 3.394 0.545 13.430 -0.5162 1.1088 -0.1362 21245TIP3 H120309 3.473 0.594 13.408 -1.6322 1.6936 -3.2866 21245TIP3 H220310 3.413 0.455 13.406 -0.9530 1.3509 -1.4619 21246TIP3 OH220311 2.188 3.457 4.888 -0.6511 0.5852 0.3822 21246TIP3 H120312 2.128 3.382 4.889 0.6394 -0.4672 0.4070 21246TIP3 H220313 2.274 3.420 4.905 -0.0683 2.1767 1.1470 21247TIP3 OH220314 5.852 11.239 12.992 0.1801 0.2342 0.3423 21247TIP3 H120315 5.827 11.310 13.051 -0.8229 0.2192 -0.0511 21247TIP3 H220316 5.945 11.254 12.975 -0.2307 2.0879 -0.5509 21248TIP3 OH220317 7.516 0.930 1.850 -0.1404 -0.1145 -0.0799 21248TIP3 H120318 7.565 0.966 1.776 0.1743 -2.0511 -0.8637 21248TIP3 H220319 7.463 1.003 1.882 1.3765 1.3602 -0.7994 21249TIP3 OH220320 10.863 3.444 2.419 0.3853 -0.1855 -0.2007 21249TIP3 H120321 10.829 3.449 2.509 2.5397 -1.1731 0.7543 21249TIP3 H220322 10.937 3.504 2.418 0.3825 -0.1831 -1.3233 21250TIP3 OH220323 2.224 9.375 12.760 0.0934 -0.7038 0.3219 21250TIP3 H120324 2.174 9.337 12.688 0.5841 0.3237 -0.5943 21250TIP3 H220325 2.215 9.470 12.747 0.0558 -0.4967 1.7136 21251TIP3 OH220326 0.098 6.443 9.107 0.8169 -0.1678 0.2425 21251TIP3 H120327 0.095 6.358 9.063 -1.0337 0.0225 -0.1009 21251TIP3 H220328 0.142 6.425 9.190 -1.1913 -1.9320 1.0303 21252TIP3 OH220329 5.536 9.479 9.351 -0.6888 0.2704 0.0725 21252TIP3 H120330 5.498 9.463 9.265 -0.6700 -2.7188 0.5381 21252TIP3 H220331 5.487 9.423 9.411 -0.5725 2.1245 2.0303 21253TIP3 OH220332 10.563 3.076 10.859 -0.3615 -0.2874 -0.4837 21253TIP3 H120333 10.529 3.164 10.839 -1.1009 -0.2659 0.7759 21253TIP3 H220334 10.589 3.041 10.773 -2.3846 0.1927 -1.3623 21254TIP3 OH220335 2.851 10.099 13.001 -0.3974 0.3629 -0.0405 21254TIP3 H120336 2.827 10.065 13.087 0.0706 0.9416 0.3274 21254TIP3 H220337 2.776 10.152 12.974 -0.2992 0.6707 0.2844 21255TIP3 OH220338 1.811 2.027 3.972 0.5805 -0.3935 0.3343 21255TIP3 H120339 1.901 2.018 3.940 0.1916 -2.7113 -0.3490 21255TIP3 H220340 1.814 1.991 4.061 0.3203 -0.6590 0.2392 21256TIP3 OH220341 1.351 8.372 4.140 -0.1473 0.3323 0.5924 21256TIP3 H120342 1.333 8.432 4.212 -0.3985 2.4302 -1.1078 21256TIP3 H220343 1.277 8.384 4.080 1.3663 0.7664 -1.2935 21257TIP3 OH220344 0.294 1.048 3.379 0.4718 0.5581 -0.1575 21257TIP3 H120345 0.327 0.979 3.321 0.0717 0.9710 -0.8857 21257TIP3 H220346 0.307 1.129 3.330 -0.3088 0.8666 0.1361 21258TIP3 OH220347 1.786 1.139 10.161 -0.3210 0.3495 0.2954 21258TIP3 H120348 1.879 1.123 10.143 -0.3336 -0.1598 0.6745 21258TIP3 H220349 1.751 1.053 10.185 -0.5485 0.8143 1.6947 21259TIP3 OH220350 7.553 4.948 1.893 0.3424 0.3231 0.3273 21259TIP3 H120351 7.524 4.917 1.979 1.2808 -1.9892 -0.0815 21259TIP3 H220352 7.474 4.951 1.840 0.1344 -1.4528 0.4463 21260TIP3 OH220353 8.643 2.222 0.535 -0.2640 -0.3059 0.0612 21260TIP3 H120354 8.667 2.300 0.585 -0.7167 -0.2815 0.2426 21260TIP3 H220355 8.688 2.232 0.452 0.8435 -0.5492 0.6074 21261TIP3 OH220356 7.366 9.253 3.017 -0.5906 0.5425 -0.4128 21261TIP3 H120357 7.368 9.161 2.989 0.3786 0.5207 -0.3195 21261TIP3 H220358 7.410 9.300 2.947 0.2690 0.7223 0.2317 21262TIP3 OH220359 8.755 2.928 10.435 0.1498 -0.2749 0.2281 21262TIP3 H120360 8.842 2.891 10.419 0.5667 1.2176 -1.1716 21262TIP3 H220361 8.770 3.022 10.440 -1.2256 -0.0957 1.2810 21263TIP3 OH220362 5.100 5.137 13.407 0.0795 -0.4540 0.5515 21263TIP3 H120363 5.082 5.165 13.497 -0.5445 -2.8950 1.2780 21263TIP3 H220364 5.034 5.181 13.354 1.4817 2.3462 0.9593 21264TIP3 OH220365 2.444 1.830 11.995 -0.1490 0.4355 -0.0388 21264TIP3 H120366 2.498 1.889 11.942 2.6875 0.3408 2.4414 21264TIP3 H220367 2.441 1.872 12.081 -1.6188 -1.0370 0.6631 21265TIP3 OH220368 6.917 1.491 0.597 -0.1632 0.3711 0.2329 21265TIP3 H120369 6.957 1.429 0.537 0.4257 1.2538 -0.3084 21265TIP3 H220370 6.921 1.575 0.551 -0.9058 0.8257 0.9624 21266TIP3 OH220371 5.853 2.270 0.142 0.0827 0.0065 0.0826 21266TIP3 H120372 5.880 2.304 0.057 0.4940 -0.2265 0.1203 21266TIP3 H220373 5.770 2.225 0.125 -1.4408 2.5365 0.3366 21267TIP3 OH220374 6.465 2.947 12.978 -0.2318 0.5015 0.2187 21267TIP3 H120375 6.519 2.901 12.913 -0.9436 0.4078 -0.3091 21267TIP3 H220376 6.529 2.991 13.035 0.3890 1.1495 -0.9507 21268TIP3 OH220377 4.088 0.249 0.715 0.2469 0.4135 0.3370 21268TIP3 H120378 4.127 0.284 0.795 -0.0768 4.2762 -0.9665 21268TIP3 H220379 4.009 0.301 0.702 -0.7347 -1.4069 -1.5347 21269TIP3 OH220380 0.068 6.460 1.282 -0.1787 -0.2800 -0.4767 21269TIP3 H120381 0.154 6.498 1.301 -0.4741 0.3089 -0.3085 21269TIP3 H220382 0.008 6.507 1.339 -0.4138 -1.7201 0.5168 21270TIP3 OH220383 1.540 4.318 2.223 -0.2214 0.1829 -0.7159 21270TIP3 H120384 1.607 4.338 2.288 0.6362 -1.4792 -1.0335 21270TIP3 H220385 1.484 4.396 2.221 1.2366 1.2987 0.1189 21271TIP3 OH220386 3.567 4.018 11.200 0.6479 0.4666 -0.1019 21271TIP3 H120387 3.597 4.017 11.109 1.2131 1.3545 0.0506 21271TIP3 H220388 3.618 4.089 11.241 1.4775 -0.8699 1.2765 21272TIP3 OH220389 3.875 8.907 3.292 0.3710 -0.7854 -0.1638 21272TIP3 H120390 3.812 8.838 3.271 -1.5603 0.9269 -0.3560 21272TIP3 H220391 3.958 8.875 3.256 -0.6820 -2.4868 -1.2621 21273TIP3 OH220392 9.722 0.650 2.563 0.4343 -0.1689 -1.3712 21273TIP3 H120393 9.811 0.686 2.566 0.4839 -0.2882 -1.4320 21273TIP3 H220394 9.703 0.625 2.653 -0.0931 1.2186 -1.0686 21274TIP3 OH220395 9.670 3.639 3.350 0.3464 -0.1615 0.5475 21274TIP3 H120396 9.746 3.643 3.293 0.0783 -0.8324 0.1405 21274TIP3 H220397 9.615 3.713 3.322 0.2162 -0.4841 -0.0639 21275TIP3 OH220398 2.662 1.191 0.983 0.0309 0.6398 0.4208 21275TIP3 H120399 2.601 1.175 0.911 2.0251 0.1486 -1.2682 21275TIP3 H220400 2.746 1.156 0.952 0.8301 -0.3250 3.3193 21276TIP3 OH220401 10.783 5.387 10.237 -0.2540 0.5540 -0.4308 21276TIP3 H120402 10.801 5.378 10.143 -1.3516 -0.8540 -0.5539 21276TIP3 H220403 10.859 5.348 10.280 -2.2428 -4.8200 -0.9178 21277TIP3 OH220404 2.602 2.502 1.894 -0.3077 0.4091 -0.3996 21277TIP3 H120405 2.600 2.598 1.889 -1.1995 0.4216 -0.1056 21277TIP3 H220406 2.598 2.483 1.988 0.1622 0.0822 -0.4427 21278TIP3 OH220407 8.472 8.405 12.161 -0.0661 -0.3521 0.9787 21278TIP3 H120408 8.460 8.335 12.097 -1.0426 -0.8765 1.7114 21278TIP3 H220409 8.387 8.414 12.203 -0.0731 1.5536 0.6371 21279TIP3 OH220410 3.547 5.059 9.143 -0.3531 -0.3616 -0.1113 21279TIP3 H120411 3.474 5.078 9.084 -0.3906 -1.1771 -0.3443 21279TIP3 H220412 3.623 5.096 9.099 -0.8686 2.3263 1.0958 21280TIP3 OH220413 1.926 8.363 10.953 -1.0587 0.1263 0.2084 21280TIP3 H120414 1.884 8.383 11.037 -0.3001 -0.7812 0.8214 21280TIP3 H220415 1.952 8.449 10.918 -2.3507 0.6044 0.3672 21281TIP3 OH220416 8.021 6.621 0.429 0.4577 0.3855 0.3515 21281TIP3 H120417 7.939 6.604 0.382 0.0939 1.9382 0.3915 21281TIP3 H220418 8.036 6.540 0.479 -1.2085 0.1805 0.5857 21282TIP3 OH220419 3.409 7.479 0.928 -0.2797 -0.0684 0.1159 21282TIP3 H120420 3.336 7.446 0.981 1.3555 -2.7769 0.8681 21282TIP3 H220421 3.485 7.473 0.984 1.1851 -1.1620 -1.8453 21283TIP3 OH220422 8.881 2.415 10.293 -0.1568 0.9406 0.3184 21283TIP3 H120423 8.884 2.333 10.342 0.4377 -0.2990 -1.6691 21283TIP3 H220424 8.911 2.481 10.355 1.6625 -0.7118 1.3044 21284TIP3 OH220425 1.380 5.285 12.062 -0.0741 0.6804 0.3471 21284TIP3 H120426 1.363 5.368 12.017 0.1867 -0.2398 -1.5717 21284TIP3 H220427 1.437 5.307 12.135 0.7411 2.0765 -0.6745 21285TIP3 OH220428 6.085 11.490 10.463 -0.8525 -0.5251 -0.4334 21285TIP3 H120429 6.149 11.428 10.500 -1.4013 -1.1062 -0.4266 21285TIP3 H220430 6.132 11.573 10.458 -0.0597 -0.9680 -0.5398 21286TIP3 OH220431 2.515 1.473 10.314 -0.0884 0.0139 -1.2613 21286TIP3 H120432 2.571 1.397 10.327 0.4466 0.6040 0.0556 21286TIP3 H220433 2.575 1.548 10.315 -0.7927 0.5939 -0.6304 21287TIP3 OH220434 4.652 11.279 2.949 -0.3087 0.0182 0.5698 21287TIP3 H120435 4.660 11.189 2.979 0.8190 -0.7422 -1.7642 21287TIP3 H220436 4.733 11.322 2.978 -0.6877 0.2225 1.3699 21288TIP3 OH220437 9.115 8.303 11.077 0.7768 -0.1208 -0.0787 21288TIP3 H120438 9.164 8.264 11.150 -0.2968 -1.7686 -0.1921 21288TIP3 H220439 9.146 8.394 11.074 2.7909 -0.7183 0.7226 21289TIP3 OH220440 3.818 7.332 0.506 -0.0872 0.6533 0.0403 21289TIP3 H120441 3.748 7.363 0.564 -0.5301 -0.7935 0.3039 21289TIP3 H220442 3.890 7.310 0.566 0.4115 1.5946 -0.1874 21290TIP3 OH220443 6.620 3.249 10.015 0.0302 -0.5234 0.0669 21290TIP3 H120444 6.616 3.171 10.071 1.4521 -0.6063 0.0940 21290TIP3 H220445 6.641 3.215 9.928 -0.9711 -0.2897 -0.2801 21291TIP3 OH220446 10.127 6.237 11.076 -0.2655 0.0715 -0.7144 21291TIP3 H120447 10.044 6.191 11.070 0.0296 -0.4756 -0.6564 21291TIP3 H220448 10.146 6.264 10.986 -0.1967 -0.3578 -0.8306 21292TIP3 OH220449 2.298 5.842 10.539 0.4841 -0.4967 0.5969 21292TIP3 H120450 2.238 5.783 10.493 1.8600 0.1088 -2.1430 21292TIP3 H220451 2.269 5.930 10.514 3.2470 -0.1734 -2.0729 21293TIP3 OH220452 6.896 7.477 9.463 -0.3298 -0.3016 0.3489 21293TIP3 H120453 6.838 7.535 9.512 -1.6418 -1.2947 0.0256 21293TIP3 H220454 6.846 7.454 9.384 0.7425 -0.7188 -0.2287 21294TIP3 OH220455 1.867 7.665 9.863 -0.2134 0.2140 0.0192 21294TIP3 H120456 1.778 7.632 9.876 0.4226 -1.8327 -0.3863 21294TIP3 H220457 1.856 7.757 9.840 -2.2040 0.0524 0.1726 21295TIP3 OH220458 10.756 3.322 4.062 -0.1061 0.3239 0.2599 21295TIP3 H120459 10.794 3.365 4.139 -1.1049 -1.0844 1.6063 21295TIP3 H220460 10.776 3.229 4.075 -1.3853 -0.0806 -0.5515 21296TIP3 OH220461 0.633 7.459 0.450 -0.1545 0.7098 -0.6347 21296TIP3 H120462 0.539 7.441 0.443 -0.3181 1.0098 0.6717 21296TIP3 H220463 0.653 7.446 0.542 0.6558 2.7242 -0.4935 21297TIP3 OH220464 1.906 4.707 9.630 0.0734 0.1035 -0.5473 21297TIP3 H120465 1.863 4.645 9.570 -0.5574 -1.1847 1.1672 21297TIP3 H220466 1.983 4.738 9.582 -1.2664 0.3875 -2.6479 21298TIP3 OH220467 5.807 11.264 9.460 -0.1161 -0.4786 0.1617 21298TIP3 H120468 5.767 11.319 9.527 0.5105 1.7271 -1.1748 21298TIP3 H220469 5.861 11.323 9.409 1.9939 -2.6779 -0.3433 21299TIP3 OH220470 9.136 2.336 3.610 -0.3946 -0.4624 -0.0037 21299TIP3 H120471 9.176 2.320 3.696 -0.0250 -0.8077 -0.2373 21299TIP3 H220472 9.110 2.428 3.613 -0.3382 -0.4556 0.4590 21300TIP3 OH220473 7.497 10.576 10.730 0.2711 -0.4281 0.0384 21300TIP3 H120474 7.503 10.672 10.733 -1.3042 -0.2798 -0.3613 21300TIP3 H220475 7.432 10.559 10.662 -0.7846 -1.6942 1.2962 21301TIP3 OH220476 8.284 0.119 11.136 -0.1870 -0.1267 -0.4628 21301TIP3 H120477 8.350 0.117 11.066 2.0873 0.4291 1.5156 21301TIP3 H220478 8.231 0.196 11.116 -0.5220 -0.7761 -2.3052 21302TIP3 OH220479 1.745 9.440 1.002 0.2005 -0.4824 -0.0369 21302TIP3 H120480 1.812 9.378 1.031 1.6594 1.0132 -0.0585 21302TIP3 H220481 1.757 9.516 1.059 0.7392 1.1170 -2.1658 21303TIP3 OH220482 3.676 10.448 0.242 0.2774 -0.1652 0.2646 21303TIP3 H120483 3.582 10.430 0.239 -0.0270 1.3597 -2.1247 21303TIP3 H220484 3.682 10.544 0.241 1.8507 -0.2410 -0.4781 21304TIP3 OH220485 3.258 6.087 1.478 0.4261 -0.5687 0.1305 21304TIP3 H120486 3.311 6.009 1.492 3.2891 0.9395 -1.4445 21304TIP3 H220487 3.313 6.159 1.508 -1.0264 1.0512 -0.9173 21305TIP3 OH220488 10.119 1.262 3.032 0.8134 0.0339 -0.0546 21305TIP3 H120489 10.095 1.170 3.031 1.6338 -0.2614 2.2828 21305TIP3 H220490 10.036 1.309 3.021 -0.5358 -0.9896 3.9647 21306TIP3 OH220491 2.361 8.060 0.385 -0.0688 -0.5069 0.2962 21306TIP3 H120492 2.337 8.083 0.475 -0.9024 -0.1113 -0.0140 21306TIP3 H220493 2.393 8.141 0.347 1.9484 -1.0519 0.7296 21307TIP3 OH220494 10.783 6.735 10.840 -0.4389 -0.1556 -0.3516 21307TIP3 H120495 10.738 6.741 10.924 -0.3153 1.2821 -0.3571 21307TIP3 H220496 10.828 6.651 10.842 0.2735 0.2398 1.3812 21308TIP3 OH220497 10.443 1.023 0.581 0.1151 0.8338 -0.0025 21308TIP3 H120498 10.492 1.030 0.499 -1.3093 -1.9712 -1.2258 21308TIP3 H220499 10.357 1.058 0.560 -0.5389 -0.7367 -0.0033 21309TIP3 OH220500 4.615 0.516 4.334 0.3069 0.0647 -0.8614 21309TIP3 H120501 4.683 0.494 4.271 0.7912 -1.1361 0.0305 21309TIP3 H220502 4.614 0.442 4.395 -0.0893 1.1959 0.5754 21310TIP3 OH220503 1.579 5.576 3.313 0.0573 -0.5416 0.1277 21310TIP3 H120504 1.661 5.580 3.264 1.3803 -1.9131 2.0548 21310TIP3 H220505 1.517 5.535 3.252 1.3655 -1.3435 -0.7242 21311TIP3 OH220506 11.248 8.480 1.476 -0.3364 0.3963 -0.4175 21311TIP3 H120507 11.240 8.410 1.411 -1.3902 0.2822 -0.1834 21311TIP3 H220508 11.317 8.537 1.441 0.7578 -0.9009 -0.4617 21312TIP3 OH220509 3.164 5.439 4.415 -0.0526 0.3715 0.4387 21312TIP3 H120510 3.115 5.460 4.336 -2.3441 -2.4191 0.9383 21312TIP3 H220511 3.207 5.356 4.396 -0.1517 -0.0424 1.8850 21313TIP3 OH220512 1.357 6.267 12.804 -0.0468 -0.1717 -0.2516 21313TIP3 H120513 1.356 6.178 12.769 -3.1928 0.0999 -1.1029 21313TIP3 H220514 1.324 6.259 12.893 -0.5692 0.1616 -0.4118 21314TIP3 OH220515 10.611 4.846 12.896 0.1444 -0.0122 0.2869 21314TIP3 H120516 10.687 4.863 12.840 -0.9335 -1.1121 -1.6526 21314TIP3 H220517 10.571 4.767 12.858 -1.4685 0.0277 1.7671 21315TIP3 OH220518 1.737 9.645 3.527 -0.0889 0.0199 0.0189 21315TIP3 H120519 1.730 9.713 3.460 0.2842 -0.5740 -0.6461 21315TIP3 H220520 1.746 9.564 3.477 0.4935 -0.4086 0.7937 21316TIP3 OH220521 9.235 10.455 13.481 0.6460 -0.5066 -0.3458 21316TIP3 H120522 9.305 10.390 13.484 -0.9229 -2.2827 -0.3494 21316TIP3 H220523 9.177 10.426 13.411 0.1075 1.1690 -0.6533 21317TIP3 OH220524 0.481 4.923 12.088 -0.4161 -0.0710 0.2449 21317TIP3 H120525 0.487 4.948 11.996 1.2001 0.7686 0.5458 21317TIP3 H220526 0.572 4.921 12.118 -0.7534 -2.3726 1.3148 21318TIP3 OH220527 6.461 6.952 3.484 -0.0796 -0.0544 -0.1157 21318TIP3 H120528 6.500 6.988 3.404 -0.5177 0.6963 -0.0015 21318TIP3 H220529 6.485 7.015 3.552 1.1678 -1.2089 0.5625 21319TIP3 OH220530 8.304 10.289 3.598 0.2148 -0.2287 0.2707 21319TIP3 H120531 8.382 10.334 3.631 1.2072 -1.7424 0.0815 21319TIP3 H220532 8.279 10.229 3.668 -0.1129 -0.5385 -0.1051 21320TIP3 OH220533 1.103 1.755 1.768 0.1895 0.6943 -0.5732 21320TIP3 H120534 1.062 1.668 1.769 0.8255 0.3828 0.9397 21320TIP3 H220535 1.180 1.746 1.824 -0.4149 2.5699 0.6427 21321TIP3 OH220536 0.935 1.619 2.763 -0.5263 -0.0918 0.1201 21321TIP3 H120537 1.001 1.619 2.694 -1.0923 0.4263 -0.4316 21321TIP3 H220538 0.978 1.660 2.838 0.1967 -0.9420 0.1915 21322TIP3 OH220539 9.928 2.778 1.106 0.3397 -0.0437 -0.6100 21322TIP3 H120540 9.920 2.865 1.067 -0.9101 -0.5203 -1.4925 21322TIP3 H220541 9.911 2.718 1.033 4.3535 -1.1724 -0.8391 21323TIP3 OH220542 1.282 8.976 11.220 0.2658 -0.2866 0.2696 21323TIP3 H120543 1.369 8.999 11.253 -0.0412 0.6971 0.4006 21323TIP3 H220544 1.278 9.017 11.133 0.1128 -0.7469 0.0551 21324TIP3 OH220545 9.988 10.739 11.586 0.4209 -0.0333 -0.4793 21324TIP3 H120546 10.039 10.793 11.646 -2.1036 -0.6414 2.4671 21324TIP3 H220547 10.004 10.649 11.615 -0.6868 -0.3648 -0.8408 21325TIP3 OH220548 5.948 7.952 9.540 -0.4422 0.1122 -0.2288 21325TIP3 H120549 5.899 8.026 9.505 0.1603 0.8626 0.4578 21325TIP3 H220550 5.884 7.902 9.591 -0.9787 -0.1580 -1.1649 21326TIP3 OH220551 1.601 6.535 11.010 0.1682 0.1415 0.4701 21326TIP3 H120552 1.673 6.597 11.022 1.5838 -1.3026 -0.2677 21326TIP3 H220553 1.612 6.472 11.081 0.9423 -1.2652 -0.8431 21327TIP3 OH220554 5.801 6.125 2.336 0.1059 0.8124 0.0512 21327TIP3 H120555 5.807 6.190 2.407 0.0592 -1.1278 1.9284 21327TIP3 H220556 5.707 6.115 2.321 0.0822 0.6373 0.3062 21328TIP3 OH220557 1.430 5.467 10.472 -0.2898 -0.8784 -0.0857 21328TIP3 H120558 1.461 5.386 10.512 -1.0046 -0.9546 0.3316 21328TIP3 H220559 1.405 5.523 10.546 3.0402 0.9800 -0.1503 21329TIP3 OH220560 5.194 3.701 11.020 -0.4796 -0.1128 -0.1231 21329TIP3 H120561 5.192 3.613 11.057 -0.5689 -0.3355 -0.6478 21329TIP3 H220562 5.267 3.700 10.958 -0.6486 0.1000 -0.3309 21330TIP3 OH220563 0.441 4.438 3.530 0.3784 0.2564 -0.3635 21330TIP3 H120564 0.398 4.505 3.584 1.8242 0.0665 1.0696 21330TIP3 H220565 0.390 4.359 3.545 -0.0900 0.5376 -0.4406 21331TIP3 OH220566 0.453 1.428 4.291 -0.1585 -0.2067 -0.0958 21331TIP3 H120567 0.535 1.464 4.259 -0.0360 -0.9061 -0.6025 21331TIP3 H220568 0.436 1.473 4.374 2.0125 -1.8057 1.3236 21332TIP3 OH220569 9.217 5.205 12.277 0.1812 -0.2919 0.5273 21332TIP3 H120570 9.184 5.140 12.339 1.2306 -2.1747 -0.8195 21332TIP3 H220571 9.174 5.184 12.194 -1.3400 2.2986 0.5380 21333TIP3 OH220572 8.200 10.344 0.662 0.4122 -0.2914 0.1666 21333TIP3 H120573 8.127 10.403 0.643 0.2361 0.0611 1.8327 21333TIP3 H220574 8.162 10.276 0.718 1.3140 -0.1707 0.9488 21334TIP3 OH220575 0.376 1.441 0.382 -0.6074 -0.5356 -0.0301 21334TIP3 H120576 0.410 1.360 0.343 -0.8668 -0.4397 -0.4660 21334TIP3 H220577 0.284 1.444 0.355 -0.2501 0.6274 -1.2493 21335TIP3 OH220578 9.621 8.347 0.126 0.5618 -0.2134 -0.1128 21335TIP3 H120579 9.691 8.321 0.186 -0.4211 -1.3177 0.6185 21335TIP3 H220580 9.654 8.325 0.039 1.5700 0.3646 0.1145 21336TIP3 OH220581 4.734 5.390 4.769 0.0401 0.2559 -0.0229 21336TIP3 H120582 4.681 5.368 4.846 0.3287 -0.7732 -0.1074 21336TIP3 H220583 4.824 5.385 4.800 0.2178 -1.5003 -0.7436 21337TIP3 OH220584 4.726 5.926 3.355 0.2631 0.1785 0.4262 21337TIP3 H120585 4.676 5.989 3.303 1.3933 1.5882 1.0116 21337TIP3 H220586 4.743 5.854 3.294 -1.3311 0.2617 -0.1532 21338TIP3 OH220587 7.387 8.851 9.852 -0.5618 -0.6176 0.4963 21338TIP3 H120588 7.301 8.889 9.870 -0.7154 0.3546 -1.9561 21338TIP3 H220589 7.367 8.765 9.814 -0.5973 0.3528 -1.8117 21339TIP3 OH220590 2.125 8.409 2.084 0.1712 -0.2014 -0.2366 21339TIP3 H120591 2.211 8.379 2.110 0.3670 -0.8030 -1.5001 21339TIP3 H220592 2.065 8.341 2.114 0.1234 0.2213 0.6500 21340TIP3 OH220593 5.264 10.303 11.263 0.1845 -0.4995 -0.4224 21340TIP3 H120594 5.335 10.252 11.302 1.4221 0.3038 -1.5420 21340TIP3 H220595 5.239 10.365 11.332 0.5889 -0.7613 -0.0333 21341TIP3 OH220596 6.328 3.746 13.016 0.0825 -0.1491 -0.5545 21341TIP3 H120597 6.382 3.823 13.034 0.7862 -1.1065 1.7952 21341TIP3 H220598 6.250 3.782 12.972 0.3391 1.9345 0.5372 21342TIP3 OH220599 9.025 5.254 1.662 -0.4572 -0.0911 0.4374 21342TIP3 H120600 9.097 5.297 1.617 0.3021 0.3833 2.0272 21342TIP3 H220601 8.950 5.314 1.650 -0.1221 0.3000 0.2822 21343TIP3 OH220602 0.727 7.382 1.158 -0.2547 -0.0762 -0.0582 21343TIP3 H120603 0.694 7.352 1.074 1.3534 1.2739 -1.2287 21343TIP3 H220604 0.675 7.461 1.176 1.1819 1.1609 -1.1391 21344TIP3 OH220605 4.995 0.490 1.829 -0.4127 0.2107 -0.0970 21344TIP3 H120606 4.951 0.507 1.746 0.3043 -0.4491 -0.6267 21344TIP3 H220607 4.954 0.410 1.863 -0.2169 0.0788 -0.1692 21345TIP3 OH220608 1.138 10.315 1.854 -0.1602 -0.1559 -0.2253 21345TIP3 H120609 1.075 10.267 1.800 -1.2906 0.8853 0.1061 21345TIP3 H220610 1.214 10.327 1.798 0.4745 -2.8643 -0.1084 21346TIP3 OH220611 2.283 5.828 11.649 0.4839 -0.3198 0.2516 21346TIP3 H120612 2.287 5.855 11.741 0.2805 -0.1512 0.2149 21346TIP3 H220613 2.252 5.907 11.603 -1.9101 -1.0898 0.3765 21347TIP3 OH220614 1.154 7.560 0.278 0.1534 0.3374 0.1282 21347TIP3 H120615 1.188 7.640 0.319 1.3052 0.2412 -0.6060 21347TIP3 H220616 1.195 7.489 0.327 0.8108 0.2193 -0.5739 21348TIP3 OH220617 4.069 9.982 9.606 -0.0843 0.7012 0.2232 21348TIP3 H120618 4.139 9.943 9.657 0.2899 0.7013 -0.2923 21348TIP3 H220619 3.993 9.926 9.624 0.3786 -0.1092 -0.3051 21349TIP3 OH220620 4.080 11.533 13.072 -0.4816 -0.2289 -0.1641 21349TIP3 H120621 4.149 11.530 13.006 -1.3151 -1.0978 -1.0227 21349TIP3 H220622 4.000 11.552 13.023 -0.9394 0.2870 0.7542 21350TIP3 OH220623 6.658 11.201 13.485 -0.0305 -0.4433 -0.3907 21350TIP3 H120624 6.594 11.262 13.448 1.1161 0.8813 -0.2241 21350TIP3 H220625 6.696 11.158 13.408 0.6100 0.5402 -0.6352 21351TIP3 OH220626 3.827 2.863 9.866 -0.1637 -0.3970 0.4762 21351TIP3 H120627 3.804 2.771 9.879 -0.9347 -0.2384 0.2762 21351TIP3 H220628 3.912 2.873 9.909 -0.7070 -0.8728 1.6933 21352TIP3 OH220629 1.881 6.604 1.913 0.1763 -0.0022 0.4280 21352TIP3 H120630 1.852 6.694 1.902 -0.1813 -0.0936 0.6081 21352TIP3 H220631 1.906 6.599 2.006 1.4691 0.2752 0.1159 21353TIP3 OH220632 11.212 4.700 4.152 -0.4381 0.1314 0.0712 21353TIP3 H120633 11.297 4.729 4.185 -1.0944 -0.5270 2.5711 21353TIP3 H220634 11.204 4.610 4.183 -1.7287 -0.0852 -0.8113 21354TIP3 OH220635 9.347 7.415 11.043 0.6090 -0.3068 0.4573 21354TIP3 H120636 9.318 7.323 11.047 1.6730 -0.7183 -0.6587 21354TIP3 H220637 9.364 7.431 10.950 2.8197 0.2303 0.8939 21355TIP3 OH220638 4.161 1.089 3.722 -1.0815 -0.1781 -0.0669 21355TIP3 H120639 4.231 1.121 3.664 -0.7414 -0.2675 0.2929 21355TIP3 H220640 4.112 1.027 3.668 -0.6165 -0.4460 -0.1838 21356TIP3 OH220641 2.651 6.527 13.209 -0.3215 0.0254 -0.3116 21356TIP3 H120642 2.629 6.616 13.183 -1.4641 -0.1783 -0.0737 21356TIP3 H220643 2.567 6.483 13.223 0.1755 -0.3388 2.1302 21357TIP3 OH220644 8.728 5.347 11.879 0.2606 -0.4993 -0.7435 21357TIP3 H120645 8.640 5.355 11.843 -0.6890 -2.2223 0.9596 21357TIP3 H220646 8.772 5.429 11.856 -1.5750 0.1570 -2.1390 21358TIP3 OH220647 4.655 6.626 4.356 -0.3807 0.1009 0.4849 21358TIP3 H120648 4.606 6.610 4.276 1.1381 -0.5684 -0.3572 21358TIP3 H220649 4.613 6.570 4.422 -0.9260 -0.2250 -0.1300 21359TIP3 OH220650 1.132 6.174 9.025 0.2670 0.0473 0.1227 21359TIP3 H120651 1.119 6.148 8.934 -0.9978 -0.1798 0.3560 21359TIP3 H220652 1.071 6.247 9.039 -0.8502 -1.0602 1.2606 21360TIP3 OH220653 3.468 9.845 11.135 -0.9137 0.0534 0.3762 21360TIP3 H120654 3.486 9.840 11.229 2.6917 -1.2608 -0.2253 21360TIP3 H220655 3.449 9.937 11.120 -0.7327 0.4560 2.2749 21361TIP3 OH220656 7.149 9.648 13.447 -0.1056 -0.3473 0.2054 21361TIP3 H120657 7.147 9.716 13.515 -0.1523 0.2861 -0.4137 21361TIP3 H220658 7.067 9.601 13.457 0.4972 -1.1850 1.4985 21362TIP3 OH220659 5.434 7.643 3.957 -0.5605 0.6740 0.2196 21362TIP3 H120660 5.340 7.643 3.944 -0.3940 -0.0438 -1.1193 21362TIP3 H220661 5.463 7.730 3.932 -0.8162 0.7784 0.2886 21363TIP3 OH220662 9.585 1.305 10.300 -0.9141 0.1531 -0.5699 21363TIP3 H120663 9.500 1.266 10.319 -0.4742 -0.5818 -0.1010 21363TIP3 H220664 9.579 1.394 10.336 -1.8227 0.4559 -1.4186 21364TIP3 OH220665 4.079 9.284 9.552 -0.2639 0.3108 -0.3420 21364TIP3 H120666 4.099 9.239 9.634 0.5776 1.6687 0.2342 21364TIP3 H220667 4.063 9.214 9.489 -1.5968 -0.7676 1.1172 21365TIP3 OH220668 5.469 2.412 11.106 -0.0338 0.0935 1.1851 21365TIP3 H120669 5.562 2.427 11.090 0.0210 -0.8914 0.5150 21365TIP3 H220670 5.434 2.499 11.125 0.9562 0.5231 1.0989 21366TIP3 OH220671 7.498 9.405 9.888 0.4365 0.2149 0.0850 21366TIP3 H120672 7.457 9.452 9.961 1.0542 0.0686 0.5348 21366TIP3 H220673 7.448 9.324 9.882 -0.5403 0.8371 -0.5963 21367TIP3 OH220674 1.579 7.456 10.597 0.0346 -0.1321 0.1777 21367TIP3 H120675 1.549 7.396 10.528 -0.9989 0.0995 0.4159 21367TIP3 H220676 1.561 7.544 10.561 0.9891 0.0311 0.0792 21368TIP3 OH220677 8.930 3.523 11.084 0.1052 0.3489 0.4673 21368TIP3 H120678 8.915 3.560 10.996 1.8810 -1.2396 -0.5722 21368TIP3 H220679 9.022 3.541 11.102 0.6035 -2.0597 0.6121 21369TIP3 OH220680 10.910 6.113 11.032 -1.1849 -0.1043 -0.1974 21369TIP3 H120681 10.823 6.106 10.991 -0.8642 -0.6707 -0.7854 21369TIP3 H220682 10.929 6.207 11.030 -1.6746 -0.0012 -0.2944 21370TIP3 OH220683 5.459 7.790 13.338 -0.5230 0.4408 0.5210 21370TIP3 H120684 5.547 7.755 13.347 -0.5177 0.0871 -0.7227 21370TIP3 H220685 5.402 7.713 13.333 -0.6267 0.5828 -1.0952 21371TIP3 OH220686 11.367 2.121 2.327 -0.3346 0.4834 0.3597 21371TIP3 H120687 11.439 2.075 2.284 -0.7460 0.0909 0.0872 21371TIP3 H220688 11.337 2.184 2.261 0.0506 0.9672 0.6350 21372TIP3 OH220689 9.091 6.298 1.911 0.1156 -0.3789 -0.1391 21372TIP3 H120690 9.052 6.220 1.951 -1.0605 -0.9473 -2.2233 21372TIP3 H220691 9.091 6.363 1.981 -1.6521 -1.3651 0.8688 21373TIP3 OH220692 4.069 1.333 13.044 0.7197 0.4396 -0.4712 21373TIP3 H120693 4.032 1.390 12.976 -0.4779 -0.5668 -0.6853 21373TIP3 H220694 4.006 1.336 13.115 1.0449 0.0023 -0.1605 21374TIP3 OH220695 11.242 8.834 3.748 -0.5043 -0.2560 0.3000 21374TIP3 H120696 11.264 8.859 3.658 1.2661 -1.1662 0.4493 21374TIP3 H220697 11.318 8.785 3.779 -1.3973 -0.6071 2.0512 21375TIP3 OH220698 1.644 10.522 2.957 -0.6669 0.4429 0.3191 21375TIP3 H120699 1.603 10.460 3.018 -0.7397 0.2613 0.0863 21375TIP3 H220700 1.655 10.602 3.008 1.3844 -0.3781 1.3147 21376TIP3 OH220701 9.426 2.564 11.836 -0.1678 0.3252 -0.3057 21376TIP3 H120702 9.351 2.622 11.839 -0.3323 0.3233 -2.5802 21376TIP3 H220703 9.502 2.622 11.844 -0.3635 0.7433 -1.3040 21377TIP3 OH220704 3.639 8.794 8.847 -0.2240 -0.0536 0.1291 21377TIP3 H120705 3.590 8.842 8.780 -0.4973 0.5190 0.7298 21377TIP3 H220706 3.720 8.769 8.803 -0.4573 0.1904 -0.4630 21378TIP3 OH220707 8.791 1.582 10.831 -0.0063 0.1178 -0.0658 21378TIP3 H120708 8.837 1.666 10.837 1.1256 -0.5458 0.8606 21378TIP3 H220709 8.860 1.517 10.822 -0.5723 -1.0751 2.9948 21379TIP3 OH220710 1.630 1.713 12.755 -0.2703 0.1579 -0.0599 21379TIP3 H120711 1.672 1.757 12.829 0.3510 -0.0678 -0.2676 21379TIP3 H220712 1.557 1.664 12.794 -1.5024 2.0070 0.0669 21380TIP3 OH220713 4.832 2.043 12.760 0.0799 0.4235 -0.4762 21380TIP3 H120714 4.793 2.008 12.840 1.0622 -1.9602 -0.9516 21380TIP3 H220715 4.925 2.023 12.768 0.3732 1.2138 -1.6920 21381TIP3 OH220716 1.772 7.485 4.320 0.3907 0.0996 0.1739 21381TIP3 H120717 1.820 7.565 4.341 -1.1554 0.9493 0.5962 21381TIP3 H220718 1.696 7.486 4.378 -0.3480 -1.0107 -0.7256 21382TIP3 OH220719 4.578 2.550 12.489 -0.7501 -0.0957 0.2695 21382TIP3 H120720 4.565 2.571 12.397 1.7743 0.2778 -0.0808 21382TIP3 H220721 4.658 2.498 12.491 0.0618 1.0798 2.3617 21383TIP3 OH220722 11.333 8.170 1.108 0.7284 0.3519 -0.1240 21383TIP3 H120723 11.305 8.083 1.077 2.7913 -0.9125 1.3084 21383TIP3 H220724 11.355 8.218 1.028 -0.2720 -0.4971 -0.9369 21384TIP3 OH220725 3.242 4.579 9.265 -0.3322 0.2448 -0.7192 21384TIP3 H120726 3.211 4.666 9.242 -0.2742 1.3481 2.7593 21384TIP3 H220727 3.163 4.532 9.293 0.1484 0.9968 2.2508 21385TIP3 OH220728 4.483 5.298 4.442 -0.3204 0.3298 -0.4586 21385TIP3 H120729 4.466 5.317 4.350 -0.3718 1.6128 -0.2013 21385TIP3 H220730 4.570 5.334 4.459 1.3910 -3.1664 -0.8900 21386TIP3 OH220731 5.078 9.831 11.628 -0.5592 0.0068 0.5712 21386TIP3 H120732 5.049 9.772 11.559 -3.2524 2.4927 -0.5897 21386TIP3 H220733 5.041 9.794 11.708 2.1198 -2.5788 0.7956 21387TIP3 OH220734 4.015 5.800 11.574 0.2956 -0.3370 0.0042 21387TIP3 H120735 4.059 5.794 11.490 1.0554 -0.2652 0.3822 21387TIP3 H220736 3.923 5.815 11.553 0.5244 -0.0356 -0.8005 21388TIP3 OH220737 7.342 11.632 2.956 0.0737 0.4281 -0.2072 21388TIP3 H120738 7.421 11.579 2.955 -0.9066 -1.0950 0.1573 21388TIP3 H220739 7.296 11.608 2.876 -0.9984 -0.2728 0.5927 21389TIP3 OH220740 7.965 4.342 11.157 0.2763 0.2559 -0.7341 21389TIP3 H120741 7.991 4.422 11.203 -1.6797 0.6768 -0.2784 21389TIP3 H220742 8.046 4.292 11.149 1.2325 1.5251 0.4757 21390TIP3 OH220743 2.309 10.348 12.364 -0.0380 0.4029 0.0494 21390TIP3 H120744 2.323 10.381 12.275 0.6562 -0.1871 -0.0718 21390TIP3 H220745 2.378 10.390 12.416 -1.0916 1.5890 0.5493 21391TIP3 OH220746 1.989 9.016 11.456 -0.1431 0.6728 0.4901 21391TIP3 H120747 2.063 9.028 11.515 0.3246 0.6968 -0.0891 21391TIP3 H220748 1.912 9.012 11.514 0.3742 -0.0401 1.1377 21392TIP3 OH220749 7.678 6.495 9.798 -0.2179 -0.0567 0.2490 21392TIP3 H120750 7.609 6.535 9.746 0.7088 -0.3795 -1.2815 21392TIP3 H220751 7.714 6.566 9.851 -2.5290 -0.1196 2.0928 21393TIP3 OH220752 0.358 10.939 11.711 -0.6048 0.3550 0.0755 21393TIP3 H120753 0.405 10.918 11.631 0.9035 -0.3005 1.1034 21393TIP3 H220754 0.310 10.859 11.733 0.7433 -0.2253 0.9981 21394TIP3 OH220755 2.507 3.184 9.298 0.5217 -0.1656 -0.2509 21394TIP3 H120756 2.588 3.135 9.309 1.0218 0.9418 1.2361 21394TIP3 H220757 2.439 3.127 9.333 1.0308 -0.0361 0.9817 21395TIP3 OH220758 9.151 8.772 0.827 -0.0627 -0.0231 -0.2848 21395TIP3 H120759 9.222 8.819 0.782 2.5105 -0.9299 2.4880 21395TIP3 H220760 9.187 8.685 0.844 -3.4613 -2.0787 -2.3381 21396TIP3 OH220761 11.307 7.504 0.366 0.0551 -0.2746 0.0180 21396TIP3 H120762 11.339 7.437 0.307 0.7352 -1.2291 1.4248 21396TIP3 H220763 11.375 7.514 0.432 -0.8551 0.4532 0.8960 21397TIP3 OH220764 7.142 1.126 1.343 0.1296 0.1118 0.1025 21397TIP3 H120765 7.139 1.220 1.365 0.3076 0.1296 0.0514 21397TIP3 H220766 7.220 1.094 1.387 -1.1413 -0.5112 2.0339 21398TIP3 OH220767 0.752 0.566 11.546 0.1971 0.6194 0.5022 21398TIP3 H120768 0.799 0.648 11.531 0.3955 0.2238 -1.1985 21398TIP3 H220769 0.813 0.513 11.597 -0.3029 1.8254 2.4989 21399TIP3 OH220770 5.359 4.356 10.832 -0.3475 0.3978 0.0579 21399TIP3 H120771 5.439 4.329 10.787 -0.6677 -0.0587 -0.2408 21399TIP3 H220772 5.337 4.440 10.792 -2.2967 -1.3154 -2.8973 21400TIP3 OH220773 11.161 10.673 12.827 -0.1680 0.5100 -0.2198 21400TIP3 H120774 11.068 10.659 12.811 -0.0678 0.5402 -0.8435 21400TIP3 H220775 11.163 10.741 12.895 -0.5930 1.1005 -0.7841 21401TIP3 OH220776 5.331 1.724 3.623 0.0402 -0.3475 -0.3467 21401TIP3 H120777 5.325 1.680 3.539 -0.4897 -0.5301 -0.2199 21401TIP3 H220778 5.240 1.729 3.654 0.3900 -2.1615 1.1895 21402TIP3 OH220779 8.046 7.801 2.836 -0.5537 -0.8534 0.3497 21402TIP3 H120780 7.994 7.804 2.756 -0.0832 -2.2067 -0.0218 21402TIP3 H220781 8.088 7.715 2.835 -0.1422 -0.6979 1.8025 21403TIP3 OH220782 7.041 0.815 10.501 0.4033 0.0893 -0.1458 21403TIP3 H120783 7.039 0.835 10.408 -1.5200 2.0900 0.2431 21403TIP3 H220784 6.966 0.757 10.515 0.3480 0.2479 0.2367 21404TIP3 OH220785 3.657 3.382 1.770 0.0392 -0.0446 -0.0121 21404TIP3 H120786 3.562 3.376 1.766 0.1117 -0.5134 -2.0600 21404TIP3 H220787 3.688 3.292 1.759 0.7130 0.2382 -0.5277 21405TIP3 OH220788 8.857 5.631 11.364 0.7675 0.1059 -0.2156 21405TIP3 H120789 8.889 5.575 11.435 2.7779 -0.1124 -1.2025 21405TIP3 H220790 8.805 5.573 11.309 1.6018 -0.4594 -0.4331 21406TIP3 OH220791 5.996 3.872 0.506 -0.9269 0.7929 -0.1291 21406TIP3 H120792 6.064 3.884 0.573 -0.0750 0.4765 -0.9064 21406TIP3 H220793 5.967 3.781 0.517 -0.9304 0.8027 -0.0579 21407TIP3 OH220794 3.795 6.560 11.683 -0.2250 -0.2244 -0.4411 21407TIP3 H120795 3.781 6.638 11.631 -0.3346 1.6507 2.1882 21407TIP3 H220796 3.795 6.488 11.620 -2.0146 1.6608 -2.7525 21408TIP3 OH220797 9.811 9.488 13.154 0.4980 -0.4055 0.1386 21408TIP3 H120798 9.886 9.431 13.172 0.2872 -0.9992 -0.8200 21408TIP3 H220799 9.836 9.573 13.190 1.4959 -0.6860 0.1200 21409TIP3 OH220800 11.450 6.561 13.196 0.5640 -0.0144 0.3402 21409TIP3 H120801 11.370 6.570 13.248 1.4829 -0.4100 1.8948 21409TIP3 H220802 11.491 6.646 13.200 -0.1341 0.4278 -1.1451 21410TIP3 OH220803 1.747 9.545 8.870 -0.1048 0.5037 -0.1629 21410TIP3 H120804 1.742 9.581 8.959 0.3128 0.8703 -0.2848 21410TIP3 H220805 1.772 9.620 8.816 0.3147 0.1257 -0.4926 21411TIP3 OH220806 0.158 3.517 12.567 0.4656 -0.0927 -0.0341 21411TIP3 H120807 0.224 3.564 12.619 -0.0666 1.4183 -0.6733 21411TIP3 H220808 0.209 3.462 12.507 1.2711 2.3792 -1.7585 21412TIP3 OH220809 9.872 2.147 12.610 -0.6093 -0.8721 -0.0304 21412TIP3 H120810 9.851 2.060 12.575 -1.4680 -0.4593 -0.5999 21412TIP3 H220811 9.787 2.182 12.637 -0.5418 0.4861 -1.4727 21413TIP3 OH220812 2.689 6.147 3.496 0.0823 0.2503 -0.1879 21413TIP3 H120813 2.647 6.227 3.525 -0.0214 0.1655 -0.1020 21413TIP3 H220814 2.622 6.079 3.506 0.8272 -0.2695 1.8905 21414TIP3 OH220815 11.154 7.074 2.089 -0.2535 0.2233 0.1659 21414TIP3 H120816 11.163 7.158 2.134 2.2575 0.2518 -0.2611 21414TIP3 H220817 11.235 7.028 2.107 -0.6247 -1.1970 -1.4847 21415TIP3 OH220818 9.511 7.418 13.053 0.0831 0.0149 0.3328 21415TIP3 H120819 9.546 7.484 13.111 -0.5065 0.8886 -0.2804 21415TIP3 H220820 9.427 7.392 13.092 0.3003 -0.3625 0.5583 21416TIP3 OH220821 6.687 4.059 2.704 -0.7039 0.1004 0.1067 21416TIP3 H120822 6.633 4.032 2.631 0.5655 2.0736 -1.6758 21416TIP3 H220823 6.671 4.153 2.712 1.1588 0.4176 0.6119 21417TIP3 OH220824 7.638 11.030 12.648 0.5075 0.9599 -0.4087 21417TIP3 H120825 7.715 11.040 12.592 0.1190 0.0281 -1.1465 21417TIP3 H220826 7.673 11.022 12.737 1.5296 -2.1948 -0.9466 21418TIP3 OH220827 9.568 5.864 9.241 0.2360 -0.1004 -0.1823 21418TIP3 H120828 9.542 5.946 9.200 0.8327 -0.9129 -2.2991 21418TIP3 H220829 9.486 5.823 9.266 -0.0996 0.7986 0.2316 21419TIP3 OH220830 5.341 6.356 11.036 -0.2017 0.1284 0.6474 21419TIP3 H120831 5.368 6.316 11.119 2.3259 1.3834 0.5422 21419TIP3 H220832 5.394 6.436 11.030 -2.5571 1.6945 -0.7548 21420TIP3 OH220833 4.196 7.967 12.652 -0.1879 -0.5797 0.3299 21420TIP3 H120834 4.102 7.953 12.665 -0.5709 1.1382 -0.3890 21420TIP3 H220835 4.218 8.038 12.713 0.6282 -0.8704 0.3883 21421TIP3 OH220836 3.919 5.236 11.693 0.0107 0.2172 -0.5572 21421TIP3 H120837 3.893 5.328 11.699 0.4310 0.3197 -0.2538 21421TIP3 H220838 4.001 5.231 11.742 -0.6006 -0.5498 0.4284 21422TIP3 OH220839 4.302 10.948 11.607 0.0331 -0.3432 0.2444 21422TIP3 H120840 4.324 10.856 11.590 0.2712 -0.4696 1.1860 21422TIP3 H220841 4.358 10.973 11.681 -3.3159 -0.8547 3.1909 21423TIP3 OH220842 4.998 10.704 12.304 0.0572 -1.0718 0.2519 21423TIP3 H120843 4.973 10.636 12.367 -0.3300 -0.9075 0.2734 21423TIP3 H220844 5.031 10.655 12.229 1.3481 -1.2676 0.9047 21424TIP3 OH220845 7.416 5.734 11.772 1.0371 0.4576 -0.8631 21424TIP3 H120846 7.412 5.826 11.800 1.4386 0.3161 -0.3222 21424TIP3 H220847 7.509 5.712 11.776 0.8730 -0.1839 -0.2768 21425TIP3 OH220848 4.293 1.860 11.246 -0.0369 0.3166 0.5370 21425TIP3 H120849 4.298 1.915 11.323 -1.5283 0.7128 0.3810 21425TIP3 H220850 4.225 1.795 11.267 1.9867 -1.8365 0.9164 21426TIP3 OH220851 3.166 10.414 0.259 0.1819 -0.2595 0.3475 21426TIP3 H120852 3.156 10.322 0.286 -0.4251 -0.1654 0.4489 21426TIP3 H220853 3.136 10.465 0.334 -3.1274 0.0039 -0.9586 21427TIP3 OH220854 4.596 3.611 10.898 -0.4310 0.0969 0.1958 21427TIP3 H120855 4.548 3.569 10.826 -3.1136 1.9195 0.8071 21427TIP3 H220856 4.648 3.540 10.936 -0.6089 -1.4048 -2.1255 21428TIP3 OH220857 2.639 9.213 12.660 0.4752 -0.1661 0.1596 21428TIP3 H120858 2.650 9.296 12.707 -1.1455 1.2911 -1.8713 21428TIP3 H220859 2.556 9.178 12.692 0.2159 -0.0293 -0.3574 21429TIP3 OH220860 2.791 5.975 12.262 -0.3581 0.4928 -0.8850 21429TIP3 H120861 2.839 5.904 12.220 0.6552 1.5703 -1.6161 21429TIP3 H220862 2.706 5.937 12.284 0.7267 -1.4318 0.2804 21430TIP3 OH220863 5.497 3.972 -0.009 -0.0033 -0.3493 0.6379 21430TIP3 H120864 5.560 3.909 0.025 0.4139 -0.5988 -0.5358 21430TIP3 H220865 5.516 4.053 0.037 1.9930 -0.1076 -0.5254 21431TIP3 OH220866 7.809 5.121 3.916 0.1535 -0.4559 0.2094 21431TIP3 H120867 7.902 5.129 3.938 -0.2861 -0.1820 2.1449 21431TIP3 H220868 7.792 5.194 3.857 0.7381 0.7230 1.4458 21432TIP3 OH220869 6.649 6.413 10.871 -0.4042 -0.7889 -0.0417 21432TIP3 H120870 6.553 6.412 10.868 -0.4077 -0.6166 -2.9026 21432TIP3 H220871 6.676 6.344 10.811 1.2370 0.3717 -0.7019 21433TIP3 OH220872 7.712 1.956 3.279 -0.1309 -0.4160 0.0136 21433TIP3 H120873 7.625 1.967 3.240 -0.0808 -2.2465 -0.6904 21433TIP3 H220874 7.709 1.871 3.322 0.2522 0.9347 2.9872 21434TIP3 OH220875 4.503 8.622 13.483 -0.8067 -0.6974 0.0621 21434TIP3 H120876 4.448 8.698 13.500 -0.0931 -0.2461 0.3818 21434TIP3 H220877 4.479 8.595 13.394 -0.7678 0.1502 -0.2170 21435TIP3 OH220878 3.448 4.511 4.483 0.3458 0.0172 -0.3342 21435TIP3 H120879 3.436 4.568 4.407 -2.1444 -1.4833 -1.1965 21435TIP3 H220880 3.404 4.557 4.555 0.5786 0.3397 -0.3971 21436TIP3 OH220881 4.739 8.003 12.283 -0.4286 0.4524 -0.7540 21436TIP3 H120882 4.644 7.998 12.273 -0.6759 -0.3997 1.4972 21436TIP3 H220883 4.757 8.095 12.304 -1.0062 0.2504 0.7055 21437TIP3 OH220884 0.135 3.082 11.913 0.2758 -0.4083 0.2184 21437TIP3 H120885 0.195 3.142 11.957 1.4956 -1.2960 -0.1931 21437TIP3 H220886 0.079 3.138 11.860 0.7000 0.4394 0.6496 21438TIP3 OH220887 0.544 3.749 3.616 0.3418 0.0056 -0.0450 21438TIP3 H120888 0.627 3.793 3.598 0.8849 -0.2848 1.6532 21438TIP3 H220889 0.527 3.766 3.708 -0.8375 -1.0425 -0.0435 21439TIP3 OH220890 2.384 7.053 3.880 -0.0672 0.3011 0.2955 21439TIP3 H120891 2.382 7.110 3.957 -2.0328 3.7660 -2.1104 21439TIP3 H220892 2.440 7.098 3.817 -0.1202 -1.4203 -1.0664 21440TIP3 OH220893 6.716 2.458 1.826 0.7031 0.1650 0.8359 21440TIP3 H120894 6.655 2.387 1.848 1.2271 0.3367 3.1056 21440TIP3 H220895 6.661 2.525 1.786 0.0880 -1.2143 -0.7262 21441TIP3 OH220896 10.611 6.712 11.725 0.1030 -0.3484 -0.0801 21441TIP3 H120897 10.687 6.770 11.711 -0.0220 -0.6490 -2.4213 21441TIP3 H220898 10.536 6.766 11.702 -0.1986 -0.7919 -0.1436 21442TIP3 OH220899 8.072 0.113 5.116 0.2857 -0.5195 -0.1813 21442TIP3 H120900 8.122 0.181 5.161 0.8280 -0.4975 -0.8172 21442TIP3 H220901 8.132 0.040 5.109 0.2455 -0.4765 -0.9967 21443TIP3 OH220902 4.182 9.800 12.754 0.3451 -0.0204 0.2405 21443TIP3 H120903 4.113 9.745 12.791 0.8589 -1.0190 -0.2532 21443TIP3 H220904 4.199 9.865 12.822 0.2634 -0.9457 1.1719 21444TIP3 OH220905 2.434 1.205 10.522 -0.2431 -0.1383 -0.5021 21444TIP3 H120906 2.471 1.146 10.456 -0.7332 -1.6548 0.5163 21444TIP3 H220907 2.438 1.155 10.604 1.2960 2.0504 0.8918 21445TIP3 OH220908 0.737 10.103 10.104 0.3733 -0.4694 -0.3531 21445TIP3 H120909 0.723 10.109 10.009 -1.5283 -0.5930 -0.1126 21445TIP3 H220910 0.652 10.122 10.142 0.6695 -2.1770 1.2882 21446TIP3 OH220911 0.544 3.333 1.597 0.7894 0.7018 -0.2324 21446TIP3 H120912 0.615 3.292 1.547 1.1091 -0.2341 0.9387 21446TIP3 H220913 0.554 3.298 1.685 -1.0418 0.6895 -0.0000 21447TIP3 OH220914 0.973 11.412 4.606 0.1988 -0.0374 -0.1826 21447TIP3 H120915 0.978 11.420 4.701 0.4548 -0.5223 -0.1531 21447TIP3 H220916 0.882 11.432 4.585 -0.8147 -3.2808 0.5228 21448TIP3 OH220917 3.043 2.599 0.430 0.3886 -0.1879 0.1598 21448TIP3 H120918 2.958 2.564 0.402 0.0294 -2.1657 3.1846 21448TIP3 H220919 3.102 2.581 0.358 -0.5376 -4.2668 0.1896 21449TIP3 OH220920 5.294 4.603 10.737 0.1712 -0.2186 0.4493 21449TIP3 H120921 5.292 4.688 10.782 -0.9574 -0.6616 1.2802 21449TIP3 H220922 5.281 4.625 10.645 2.8427 0.7399 0.1982 21450TIP3 OH220923 3.890 9.862 0.393 -0.0604 -0.5130 -0.1971 21450TIP3 H120924 3.965 9.873 0.336 -0.6111 -1.7903 -1.2136 21450TIP3 H220925 3.921 9.891 0.479 1.7436 -1.4713 -0.4739 21451TIP3 OH220926 10.066 6.101 9.445 -0.1457 0.3184 -0.1908 21451TIP3 H120927 10.069 6.011 9.477 0.2962 0.0123 -1.0518 21451TIP3 H220928 10.048 6.093 9.351 2.9867 0.9373 -0.9601 21452TIP3 OH220929 5.606 10.584 12.182 -0.3802 -0.3185 -0.3718 21452TIP3 H120930 5.577 10.582 12.091 -0.1809 -1.9598 -0.4252 21452TIP3 H220931 5.525 10.587 12.233 -0.4903 0.6577 -0.5706 21453TIP3 OH220932 7.115 8.835 3.926 0.2015 -0.0445 0.0132 21453TIP3 H120933 7.063 8.891 3.983 0.1547 0.7388 -0.7832 21453TIP3 H220934 7.053 8.770 3.893 -0.9197 2.2326 -2.7551 21454TIP3 OH220935 4.220 6.614 4.143 -0.0345 0.1011 0.8720 21454TIP3 H120936 4.184 6.587 4.228 -0.6411 -0.2164 0.5199 21454TIP3 H220937 4.144 6.645 4.094 0.2746 0.0372 0.3491 21455TIP3 OH220938 3.176 10.761 12.100 0.1539 0.3385 0.0709 21455TIP3 H120939 3.140 10.744 12.187 0.9879 -1.7287 0.0688 21455TIP3 H220940 3.271 10.765 12.113 0.2943 -0.0737 -0.7473 21456TIP3 OH220941 8.999 6.776 0.696 0.6958 -0.2028 0.6467 21456TIP3 H120942 8.949 6.795 0.616 -1.2518 -2.6392 1.1899 21456TIP3 H220943 9.090 6.769 0.665 0.3338 1.2050 -0.9183 21457TIP3 OH220944 0.888 1.893 9.701 0.4619 0.5406 0.1068 21457TIP3 H120945 0.872 1.836 9.625 -1.1303 0.1297 0.7285 21457TIP3 H220946 0.938 1.838 9.761 1.3106 0.7144 -0.4103 21458TIP3 OH220947 0.625 10.831 13.598 -0.0121 0.3600 -0.2282 21458TIP3 H120948 0.669 10.886 13.663 2.0583 -2.6828 1.1524 21458TIP3 H220949 0.688 10.825 13.526 1.4670 -2.9284 1.1737 21459TIP3 OH220950 6.311 10.173 12.365 -0.9276 -0.1475 0.0431 21459TIP3 H120951 6.383 10.203 12.421 -1.8652 -1.0969 1.8539 21459TIP3 H220952 6.255 10.250 12.353 -0.0930 0.3763 -0.6747 21460TIP3 OH220953 0.993 5.232 3.834 0.0537 0.0298 0.0865 21460TIP3 H120954 0.975 5.326 3.839 -1.6244 -0.2945 0.8688 21460TIP3 H220955 1.078 5.221 3.877 0.8955 1.3191 -1.1656 21461TIP3 OH220956 9.942 5.585 4.302 0.2199 -0.5785 -0.1178 21461TIP3 H120957 10.028 5.571 4.262 0.2962 -0.4790 0.0113 21461TIP3 H220958 9.879 5.566 4.232 0.2935 -2.3948 0.2592 21462TIP3 OH220959 3.624 8.334 12.700 0.3436 -0.4389 0.0574 21462TIP3 H120960 3.544 8.282 12.702 1.3769 -2.1604 -0.5156 21462TIP3 H220961 3.621 8.388 12.779 -1.2557 -0.6240 0.1496 21463TIP3 OH220962 6.152 8.473 3.366 0.1185 1.1177 -0.2484 21463TIP3 H120963 6.161 8.379 3.350 1.3385 0.9293 1.2969 21463TIP3 H220964 6.079 8.480 3.427 -1.0757 1.3632 -1.6469 21464TIP3 OH220965 3.030 7.431 13.241 0.1476 -0.1242 0.4052 21464TIP3 H120966 2.968 7.503 13.234 -1.0175 -1.1544 -0.3179 21464TIP3 H220967 2.984 7.364 13.291 0.8444 -0.7489 0.2348 21465TIP3 OH220968 11.438 2.898 11.920 0.0199 -0.1080 -0.0350 21465TIP3 H120969 11.398 2.814 11.899 -2.0092 1.0067 -0.9408 21465TIP3 H220970 11.393 2.926 12.000 1.7080 -0.4738 1.1049 21466TIP3 OH220971 4.189 1.828 13.200 -0.3881 0.0433 -0.1247 21466TIP3 H120972 4.252 1.755 13.200 -0.0959 0.2401 -1.8188 21466TIP3 H220973 4.240 1.903 13.170 -0.7345 0.9204 1.4285 21467TIP3 OH220974 10.638 11.473 3.332 -0.6481 -0.1565 -0.2380 21467TIP3 H120975 10.657 11.552 3.383 -1.0398 -0.2025 -0.0195 21467TIP3 H220976 10.669 11.401 3.387 0.2160 -0.1256 -0.6772 21468TIP3 OH220977 9.468 9.020 0.119 0.3806 -0.0672 -0.2998 21468TIP3 H120978 9.472 9.009 0.214 1.3910 2.5021 0.0244 21468TIP3 H220979 9.427 9.106 0.106 0.0863 -0.4472 -2.2025 21469TIP3 OH220980 5.970 8.972 12.052 0.2737 0.5972 -0.4937 21469TIP3 H120981 5.876 8.954 12.051 0.7001 -1.8038 -1.0152 21469TIP3 H220982 5.980 9.046 11.992 -1.1962 0.4940 -0.9147 21470TIP3 OH220983 5.632 8.144 1.717 -0.1780 -0.3460 -0.2699 21470TIP3 H120984 5.615 8.124 1.809 -1.9645 -0.0420 -0.4974 21470TIP3 H220985 5.650 8.238 1.715 3.3297 -0.8546 0.1499 21471TIP3 OH220986 4.699 4.721 13.576 -0.1206 -0.0001 -0.2644 21471TIP3 H120987 4.747 4.673 13.508 -2.0268 -1.9962 -0.3038 21471TIP3 H220988 4.765 4.741 13.643 1.3977 0.3367 -1.8093 21472TIP3 OH220989 3.818 4.425 11.506 -0.6870 -0.4950 -0.7012 21472TIP3 H120990 3.763 4.376 11.568 1.4415 -1.2495 0.7119 21472TIP3 H220991 3.901 4.376 11.504 1.1733 2.4020 -0.0578 21473TIP3 OH220992 1.584 10.136 12.208 -0.4097 0.6022 -0.3116 21473TIP3 H120993 1.640 10.120 12.132 -1.0951 -1.1920 -0.4802 21473TIP3 H220994 1.496 10.115 12.178 -0.7272 0.0869 0.8994 21474TIP3 OH220995 10.581 7.331 10.999 0.0644 0.9326 0.3497 21474TIP3 H120996 10.631 7.265 10.953 -1.6390 1.5236 -2.5836 21474TIP3 H220997 10.518 7.282 11.051 0.6861 0.2525 0.4713 21475TIP3 OH220998 8.803 5.732 2.709 -0.1548 0.0270 -0.4252 21475TIP3 H120999 8.891 5.699 2.692 0.6111 1.3670 0.7283 21475TIP3 H221000 8.749 5.654 2.717 1.2117 -0.8820 0.2851 21476TIP3 OH221001 9.128 4.187 11.027 -0.2237 0.0774 -0.4026 21476TIP3 H121002 9.222 4.189 11.011 -0.1270 1.9691 0.1513 21476TIP3 H221003 9.119 4.150 11.115 0.0758 0.7411 -0.0879 21477TIP3 OH221004 4.533 5.491 0.967 -0.0293 -0.6524 0.2707 21477TIP3 H121005 4.450 5.481 1.013 0.4060 0.4767 1.3414 21477TIP3 H221006 4.597 5.508 1.035 0.5596 1.5380 -0.7400 21478TIP3 OH221007 5.460 9.912 8.551 0.1909 0.2746 -0.2100 21478TIP3 H121008 5.495 9.997 8.578 0.5636 0.2305 -0.5439 21478TIP3 H221009 5.496 9.898 8.463 1.1311 -0.7806 0.3248 21479TIP3 OH221010 0.934 6.450 8.841 -0.3882 0.7623 0.1454 21479TIP3 H121011 0.948 6.417 8.929 -0.3871 3.0892 1.0978 21479TIP3 H221012 0.861 6.399 8.807 -2.0127 1.3837 2.4350 21480TIP3 OH221013 1.628 5.183 12.342 -0.1456 -0.3111 0.1590 21480TIP3 H121014 1.556 5.246 12.332 0.4886 0.2314 -1.2077 21480TIP3 H221015 1.688 5.226 12.402 -1.0915 -0.9137 1.5855 21481TIP3 OH221016 1.349 8.488 10.435 -0.4627 0.2515 0.2424 21481TIP3 H121017 1.305 8.413 10.394 -0.6853 -0.3515 1.5565 21481TIP3 H221018 1.278 8.546 10.462 -0.4795 -0.6352 2.1982 21482TIP3 OH221019 4.314 1.942 4.247 -0.0631 0.5927 0.0377 21482TIP3 H121020 4.239 1.979 4.201 -0.4392 0.5750 0.6265 21482TIP3 H221021 4.385 1.945 4.183 -0.5339 0.7129 -0.4888 21483TIP3 OH221022 3.344 4.099 1.487 -0.4759 -0.5940 -0.0030 21483TIP3 H121023 3.273 4.038 1.465 1.1734 -2.0906 -1.5755 21483TIP3 H221024 3.423 4.054 1.457 0.9589 1.8230 -0.0503 21484TIP3 OH221025 1.809 4.910 4.577 0.9991 0.1923 0.3315 21484TIP3 H121026 1.753 4.926 4.653 0.4138 -0.8121 0.1196 21484TIP3 H221027 1.800 4.989 4.523 1.2225 0.8049 1.1661 21485TIP3 OH221028 1.232 1.355 9.872 0.1644 0.0124 0.2992 21485TIP3 H121029 1.162 1.418 9.861 0.1537 0.3706 2.0646 21485TIP3 H221030 1.310 1.398 9.836 0.3421 1.4593 2.2661 21486TIP3 OH221031 11.066 0.671 0.863 -0.1804 -0.3939 -0.0585 21486TIP3 H121032 11.083 0.718 0.945 2.0830 -1.3205 0.0944 21486TIP3 H221033 11.095 0.732 0.795 2.6017 -1.3227 0.1333 21487TIP3 OH221034 7.216 8.947 10.581 -0.1279 0.0064 -0.4818 21487TIP3 H121035 7.204 8.928 10.488 -0.1055 -1.2567 -0.2475 21487TIP3 H221036 7.130 8.978 10.610 -0.5437 -0.9908 -0.6191 21488TIP3 OH221037 3.256 8.854 11.887 -0.2250 -0.3838 0.3137 21488TIP3 H121038 3.288 8.917 11.951 0.2061 0.0110 -0.2933 21488TIP3 H221039 3.334 8.806 11.858 -0.6561 -1.9385 1.5301 21489TIP3 OH221040 0.652 11.457 9.308 -0.2186 0.0808 0.2575 21489TIP3 H121041 0.677 11.401 9.234 -2.1019 -0.8698 0.2718 21489TIP3 H221042 0.609 11.532 9.267 -1.0087 -0.3109 0.3376 21490TIP3 OH221043 4.014 9.573 9.512 0.0060 0.7285 -0.4238 21490TIP3 H121044 3.926 9.570 9.549 -0.8228 -0.6384 -2.3717 21490TIP3 H221045 4.039 9.481 9.500 0.3569 1.0635 -2.8376 21491TIP3 OH221046 4.343 3.023 4.003 -0.0286 -0.2252 0.3947 21491TIP3 H121047 4.403 2.948 3.995 -0.1894 -0.4752 1.3492 21491TIP3 H221048 4.342 3.063 3.916 -0.4529 -1.7185 -0.3132 21492TIP3 OH221049 3.881 10.036 12.640 -1.0943 -0.1438 -0.5638 21492TIP3 H121050 3.869 10.117 12.590 0.4585 0.5442 0.0917 21492TIP3 H221051 3.950 9.989 12.594 -1.0558 -0.4508 -0.1998 21493TIP3 OH221052 0.826 0.751 0.466 0.1338 -0.2643 -0.3814 21493TIP3 H121053 0.857 0.727 0.379 1.3515 -1.5876 0.3758 21493TIP3 H221054 0.742 0.704 0.475 -0.1785 0.1702 -0.9583 21494TIP3 OH221055 7.735 3.122 2.803 -0.1008 0.0196 -0.0232 21494TIP3 H121056 7.672 3.115 2.875 -0.6943 2.3201 -0.2347 21494TIP3 H221057 7.730 3.038 2.758 -1.5184 -0.5830 1.1835 21495TIP3 OH221058 0.844 8.798 0.312 0.1788 0.0252 0.2445 21495TIP3 H121059 0.931 8.811 0.348 -0.0852 -0.1909 0.9853 21495TIP3 H221060 0.859 8.766 0.223 0.8551 -0.5122 0.5447 21496TIP3 OH221061 3.239 2.470 1.459 -0.0994 -0.6700 -0.4770 21496TIP3 H121062 3.268 2.451 1.370 0.3308 -2.9490 0.1024 21496TIP3 H221063 3.180 2.399 1.482 -1.3342 0.6330 0.5927 21497TIP3 OH221064 3.325 6.190 4.989 0.0604 -0.3400 0.2888 21497TIP3 H121065 3.276 6.113 5.016 1.9323 -1.3686 0.9279 21497TIP3 H221066 3.376 6.161 4.914 1.1523 0.1168 0.8364 21498TIP3 OH221067 7.577 4.736 13.415 0.3126 -0.8565 -0.4714 21498TIP3 H121068 7.580 4.793 13.338 -1.0283 0.6139 0.4983 21498TIP3 H221069 7.668 4.732 13.444 0.6142 -0.1792 -1.2612 21499TIP3 OH221070 1.552 4.506 10.421 -0.5520 -0.3093 0.0256 21499TIP3 H121071 1.638 4.539 10.393 0.9498 -1.7735 2.4718 21499TIP3 H221072 1.556 4.412 10.403 -0.9331 -0.6728 1.6085 21500TIP3 OH221073 0.687 9.988 13.339 -0.1446 -0.3807 -0.3904 21500TIP3 H121074 0.679 9.893 13.348 1.4194 -0.5236 -0.3198 21500TIP3 H221075 0.693 10.021 13.429 0.2108 -0.3105 -0.4375 21501TIP3 OH221076 1.479 6.321 3.485 0.0126 0.2494 -0.2010 21501TIP3 H121077 1.574 6.310 3.492 0.0966 0.2305 -1.2084 21501TIP3 H221078 1.454 6.267 3.411 -0.7123 0.6712 -0.2753 21502TIP3 OH221079 1.277 4.891 10.225 -0.2380 0.2127 -0.0014 21502TIP3 H121080 1.332 4.920 10.298 -0.2086 -1.4543 0.6704 21502TIP3 H221081 1.338 4.850 10.164 -0.6875 -1.6771 0.7646 21503TIP3 OH221082 5.080 3.059 10.545 0.1604 -0.2408 0.6906 21503TIP3 H121083 4.996 3.099 10.566 0.4234 0.8834 -0.3076 21503TIP3 H221084 5.058 2.972 10.513 -0.5000 -0.5387 1.9220 21504TIP3 OH221085 5.446 8.609 1.714 -0.1618 0.0215 0.1855 21504TIP3 H121086 5.453 8.597 1.619 -1.1809 -1.1924 0.2251 21504TIP3 H221087 5.518 8.668 1.737 -0.6458 1.3134 -1.5018 21505TIP3 OH221088 3.966 9.899 10.903 0.2039 -0.3065 0.3953 21505TIP3 H121089 3.976 9.815 10.858 -0.6662 -0.8772 1.2325 21505TIP3 H221090 4.044 9.906 10.958 0.5164 -0.3279 -0.0385 21506TIP3 OH221091 8.318 8.018 3.839 0.6825 -0.1600 0.0974 21506TIP3 H121092 8.271 7.969 3.907 -0.4471 0.5950 -0.1154 21506TIP3 H221093 8.401 7.972 3.829 -0.8573 -2.9037 -1.0838 21507TIP3 OH221094 6.536 5.022 11.884 0.0102 0.5624 0.0152 21507TIP3 H121095 6.520 5.098 11.941 -1.1829 0.3217 0.0318 21507TIP3 H221096 6.578 5.059 11.806 -1.4142 1.4107 -0.3925 21508TIP3 OH221097 7.550 11.302 10.591 -0.0362 0.2998 0.1315 21508TIP3 H121098 7.620 11.366 10.602 -0.6111 1.1822 -1.0634 21508TIP3 H221099 7.595 11.217 10.586 0.8053 0.6884 0.8798 21509TIP3 OH221100 1.304 6.887 3.395 0.4952 -0.2143 0.6905 21509TIP3 H121101 1.391 6.850 3.383 0.2713 -0.9893 1.3289 21509TIP3 H221102 1.245 6.819 3.359 0.1752 0.5972 -0.3839 21510TIP3 OH221103 10.082 7.914 13.282 -0.2823 -0.1239 0.2652 21510TIP3 H121104 10.009 7.871 13.326 0.8920 -0.9369 1.4797 21510TIP3 H221105 10.059 7.911 13.189 -1.2516 -1.4268 0.5268 21511TIP3 OH221106 0.795 6.954 4.211 -0.7066 -0.0162 0.5165 21511TIP3 H121107 0.802 7.044 4.242 0.3837 -0.5315 1.9079 21511TIP3 H221108 0.881 6.934 4.175 -1.0944 -0.3597 -0.2502 21512TIP3 OH221109 2.735 3.176 12.829 -0.1122 -0.0062 0.4809 21512TIP3 H121110 2.827 3.193 12.849 0.3203 -0.6696 -0.8416 21512TIP3 H221111 2.728 3.081 12.826 -0.5218 0.0365 -0.6574 21513TIP3 OH221112 3.528 9.598 10.967 -0.0895 0.0103 0.1000 21513TIP3 H121113 3.617 9.574 10.944 0.0049 0.4713 -0.0222 21513TIP3 H221114 3.536 9.635 11.055 0.1073 1.6307 -0.5702 21514TIP3 OH221115 1.118 6.248 10.863 -0.1559 0.2651 -0.3272 21514TIP3 H121116 1.068 6.240 10.944 1.1789 -1.0521 0.4244 21514TIP3 H221117 1.060 6.212 10.796 -0.1292 -1.6090 0.5837 21515TIP3 OH221118 4.085 0.826 13.161 0.1620 0.0084 0.1169 21515TIP3 H121119 4.096 0.836 13.255 1.7038 0.2444 -0.0559 21515TIP3 H221120 4.083 0.916 13.128 1.2918 -0.0719 -0.2151 21516TIP3 OH221121 5.979 0.975 1.473 0.6523 0.5216 -0.7941 21516TIP3 H121122 5.934 0.915 1.414 -1.0939 1.6647 -0.6683 21516TIP3 H221123 5.931 0.970 1.556 2.8762 -0.8299 0.5383 21517TIP3 OH221124 3.577 1.753 3.162 -0.3067 -0.2193 0.6547 21517TIP3 H121125 3.670 1.769 3.183 -0.2074 -1.5673 1.3475 21517TIP3 H221126 3.577 1.671 3.112 -1.1603 -0.5108 1.1094 21518TIP3 OH221127 5.743 10.506 2.479 0.1587 -0.2129 0.0554 21518TIP3 H121128 5.828 10.542 2.452 1.4333 -0.9189 2.7762 21518TIP3 H221129 5.766 10.423 2.522 -2.0884 -1.1153 -0.3720 21519TIP3 OH221130 3.846 8.176 9.076 -0.3924 0.2518 0.7349 21519TIP3 H121131 3.909 8.232 9.121 -1.3598 2.1914 -0.1941 21519TIP3 H221132 3.896 8.097 9.055 0.9921 0.6601 2.2416 21520TIP3 OH221133 8.026 2.393 11.253 -0.3819 -0.6847 0.1938 21520TIP3 H121134 7.954 2.424 11.307 0.5307 -0.9067 1.5795 21520TIP3 H221135 8.105 2.415 11.302 0.4185 -2.3089 -0.3008 21521TIP3 OH221136 3.604 7.224 9.412 -0.4261 0.3184 -0.9890 21521TIP3 H121137 3.640 7.148 9.366 0.0292 -0.1058 0.0369 21521TIP3 H221138 3.599 7.292 9.345 -1.5164 -0.8037 -2.0965 21522TIP3 OH221139 10.972 6.568 5.182 0.2228 0.2055 -0.5608 21522TIP3 H121140 11.055 6.616 5.192 1.2661 -0.6639 -3.8040 21522TIP3 H221141 10.986 6.486 5.230 0.4841 0.8419 0.4862 21523TIP3 OH221142 7.875 1.458 9.860 -0.5779 0.1170 0.4098 21523TIP3 H121143 7.876 1.454 9.955 -0.1203 -0.3869 0.3854 21523TIP3 H221144 7.788 1.429 9.835 -0.6409 0.0898 0.6644 21524TIP3 OH221145 8.214 4.237 12.512 -0.0950 -0.7062 0.6875 21524TIP3 H121146 8.285 4.290 12.550 0.2266 -0.4522 -0.2369 21524TIP3 H221147 8.144 4.300 12.495 0.0981 -0.6525 0.0545 21525TIP3 OH221148 0.258 6.598 3.451 0.6429 -0.3034 -0.6605 21525TIP3 H121149 0.328 6.595 3.516 1.8690 -0.0227 -1.9013 21525TIP3 H221150 0.284 6.669 3.392 -2.3026 1.9986 0.5524 21526TIP3 OH221151 2.742 7.301 0.510 -0.4001 0.6679 -0.3087 21526TIP3 H121152 2.809 7.357 0.471 -1.2226 2.8504 1.1787 21526TIP3 H221153 2.663 7.356 0.512 -1.1522 -0.3774 1.6521 21527TIP3 OH221154 2.886 3.958 3.681 -0.9744 -0.2391 -0.6988 21527TIP3 H121155 2.932 3.982 3.600 0.0513 -0.6297 -0.2484 21527TIP3 H221156 2.944 3.894 3.723 -0.9582 0.7838 0.8904 21528TIP3 OH221157 5.094 5.809 3.302 -0.0012 -0.3532 -0.1811 21528TIP3 H121158 5.074 5.850 3.386 0.9854 1.3059 -0.7040 21528TIP3 H221159 5.045 5.860 3.237 1.9769 0.6734 -0.9486 21529TIP3 OH221160 1.431 5.375 8.344 -0.3578 0.3595 -0.4172 21529TIP3 H121161 1.405 5.285 8.366 0.3042 0.2847 0.0911 21529TIP3 H221162 1.353 5.427 8.364 -0.6202 -0.0521 -0.3489 21530TIP3 OH221163 1.598 1.411 3.180 -0.0741 0.3694 -0.2012 21530TIP3 H121164 1.625 1.496 3.215 -0.9135 0.9307 -0.8707 21530TIP3 H221165 1.523 1.386 3.233 0.1110 0.0835 -0.0698 21531TIP3 OH221166 0.681 8.328 4.831 -0.1237 0.4539 -0.1899 21531TIP3 H121167 0.741 8.253 4.825 0.0019 0.6958 -2.8786 21531TIP3 H221168 0.714 8.378 4.906 -0.3378 -2.1917 1.8448 21532TIP3 OH221169 10.834 9.789 1.517 0.0285 -0.1062 0.3315 21532TIP3 H121170 10.761 9.776 1.578 0.3446 -0.0463 0.7290 21532TIP3 H221171 10.801 9.853 1.454 -0.6669 -0.9296 -0.1814 21533TIP3 OH221172 2.746 7.509 10.217 0.5155 0.1444 -0.3577 21533TIP3 H121173 2.653 7.518 10.199 -0.1413 0.5646 2.6412 21533TIP3 H221174 2.755 7.424 10.260 0.7240 1.6926 2.9544 21534TIP3 OH221175 1.069 7.741 8.905 0.6286 -0.2174 0.3152 21534TIP3 H121176 1.041 7.798 8.977 0.2321 0.0566 -0.0497 21534TIP3 H221177 1.108 7.801 8.841 1.7084 -0.5489 0.6420 21535TIP3 OH221178 3.812 9.537 9.706 0.0318 -0.3292 -0.0970 21535TIP3 H121179 3.728 9.540 9.661 0.2879 -0.4080 -0.5812 21535TIP3 H221180 3.794 9.576 9.792 -0.3093 0.4101 -0.4954 21536TIP3 OH221181 9.058 4.888 12.267 0.0121 0.1545 -0.6752 21536TIP3 H121182 9.146 4.925 12.281 -1.3153 3.3346 0.1574 21536TIP3 H221183 9.036 4.847 12.350 1.0478 -1.5779 -1.2159 21537TIP3 OH221184 5.056 0.077 0.516 0.8294 0.0727 0.3358 21537TIP3 H121185 5.022 0.151 0.466 2.9842 1.6028 0.9670 21537TIP3 H221186 5.047 0.104 0.608 -0.5736 -1.5423 0.7393 21538TIP3 OH221187 0.131 10.509 2.474 0.5449 -0.1011 -0.2384 21538TIP3 H121188 0.100 10.427 2.513 0.1255 -0.3650 -1.1130 21538TIP3 H221189 0.158 10.485 2.385 1.5556 0.4822 -0.1019 21539TIP3 OH221190 1.775 6.766 12.185 -0.0650 0.1490 0.3990 21539TIP3 H121191 1.824 6.692 12.222 -2.1758 -0.8640 1.3450 21539TIP3 H221192 1.741 6.813 12.261 2.0989 2.8210 -0.1427 21540TIP3 OH221193 8.875 4.259 9.258 0.7842 0.4620 -0.1742 21540TIP3 H121194 8.813 4.325 9.226 1.5086 0.9816 -0.5455 21540TIP3 H221195 8.930 4.239 9.181 -0.3346 -1.6695 -0.4932 21541TIP3 OH221196 5.174 2.929 11.676 0.2819 0.2957 -0.1864 21541TIP3 H121197 5.159 3.017 11.643 1.1260 0.1439 -1.0132 21541TIP3 H221198 5.104 2.877 11.635 0.6957 0.3076 -0.9400 21542TIP3 OH221199 8.600 6.541 9.232 -0.1202 -0.3936 -0.1749 21542TIP3 H121200 8.649 6.459 9.220 -0.2979 -0.3091 -1.6147 21542TIP3 H221201 8.553 6.529 9.314 2.0534 -0.6058 1.1348 21543TIP3 OH221202 0.942 8.036 3.036 -0.2522 -0.1221 -0.1450 21543TIP3 H121203 1.007 8.088 3.084 -0.0030 0.1612 -0.7873 21543TIP3 H221204 0.993 7.979 2.979 -0.5019 -1.4368 0.8905 21544TIP3 OH221205 3.829 0.302 12.335 -0.6568 0.2688 0.2233 21544TIP3 H121206 3.739 0.272 12.316 -0.5808 1.0282 -1.5438 21544TIP3 H221207 3.818 0.373 12.397 -1.1450 -0.6763 1.2492 21545TIP3 OH221208 6.871 8.093 1.970 0.6246 -0.1512 0.1655 21545TIP3 H121209 6.793 8.131 1.931 1.2604 -1.2743 -2.4404 21545TIP3 H221210 6.902 8.160 2.031 1.1237 3.2752 -3.3664 21546TIP3 OH221211 2.485 8.195 9.630 -0.5510 0.2773 0.5009 21546TIP3 H121212 2.398 8.232 9.640 -0.1059 2.0874 -1.6144 21546TIP3 H221213 2.473 8.118 9.574 -0.7680 0.5481 0.1798 21547TIP3 OH221214 4.633 7.649 9.673 -0.3537 -0.1649 0.0292 21547TIP3 H121215 4.614 7.596 9.751 -0.7551 -0.9517 -0.5891 21547TIP3 H221216 4.608 7.738 9.697 1.5181 0.0185 1.5463 21548TIP3 OH221217 5.066 7.012 0.381 0.0936 0.2808 0.1339 21548TIP3 H121218 5.103 6.992 0.468 -0.2792 0.0328 0.2380 21548TIP3 H221219 5.113 7.090 0.353 -1.2218 1.6039 1.4497 21549TIP3 OH221220 9.296 1.689 10.337 -0.2923 0.0961 0.3404 21549TIP3 H121221 9.358 1.751 10.376 -1.1863 1.3434 -0.1865 21549TIP3 H221222 9.233 1.671 10.407 -0.1430 -0.0753 0.4322 21550TIP3 OH221223 7.035 0.091 2.130 -0.3505 0.2762 1.1572 21550TIP3 H121224 6.983 0.059 2.057 2.1222 0.8433 -0.9984 21550TIP3 H221225 7.071 0.174 2.100 2.5852 -0.5501 2.0308 21551TIP3 OH221226 0.508 0.483 11.465 0.5303 0.2787 0.3023 21551TIP3 H121227 0.441 0.549 11.479 0.6354 0.3263 0.5870 21551TIP3 H221228 0.591 0.529 11.479 0.5892 -0.0413 1.0747 21552TIP3 OH221229 0.221 8.396 0.031 -0.9261 0.5059 0.1819 21552TIP3 H121230 0.176 8.474 -0.002 -0.3560 0.2145 -1.3879 21552TIP3 H221231 0.167 8.323 -0.000 -1.8706 0.2442 2.2764 21553TIP3 OH221232 2.961 10.782 0.726 0.0761 0.6728 0.0625 21553TIP3 H121233 2.947 10.858 0.670 1.3694 1.1651 0.3728 21553TIP3 H221234 3.051 10.755 0.710 -0.3331 -0.7769 0.0065 21554TIP3 OH221235 1.468 5.243 0.594 -0.0456 0.7624 -0.1524 21554TIP3 H121236 1.512 5.312 0.545 0.7607 0.2322 -0.1887 21554TIP3 H221237 1.436 5.182 0.527 0.8132 0.1821 -0.0442 21555TIP3 OH221238 6.175 7.631 0.215 0.4318 0.6467 0.0115 21555TIP3 H121239 6.156 7.544 0.249 -1.5558 1.6950 1.8217 21555TIP3 H221240 6.089 7.668 0.195 1.2137 2.3012 -0.4947 21556TIP3 OH221241 2.566 10.039 9.730 0.4451 -0.1521 0.6061 21556TIP3 H121242 2.633 10.019 9.796 0.1008 -0.9266 0.7300 21556TIP3 H221243 2.616 10.051 9.649 0.7940 -0.0196 0.8362 21557TIP3 OH221244 6.994 4.079 2.463 0.6005 -0.0284 0.5668 21557TIP3 H121245 7.055 4.020 2.506 1.3522 3.2924 4.7714 21557TIP3 H221246 7.049 4.145 2.422 -0.1496 0.7238 0.7398 21558TIP3 OH221247 6.667 5.526 3.968 0.2712 0.8102 0.4285 21558TIP3 H121248 6.748 5.569 3.997 1.4936 0.7400 -2.5470 21558TIP3 H221249 6.632 5.584 3.901 -2.1063 0.7197 1.4843 21559TIP3 OH221250 3.760 6.018 9.254 -0.5639 -0.4481 -0.4331 21559TIP3 H121251 3.725 5.965 9.326 -3.1931 0.9858 -0.5200 21559TIP3 H221252 3.831 6.068 9.294 -0.7747 -1.0223 0.7071 21560TIP3 OH221253 1.803 1.615 1.536 -0.0202 -0.4255 0.3050 21560TIP3 H121254 1.852 1.591 1.615 -0.9823 -1.6115 0.5697 21560TIP3 H221255 1.801 1.535 1.484 -0.1838 0.0952 -0.5085 21561TIP3 OH221256 1.598 4.928 9.244 0.4242 -0.1352 -0.0463 21561TIP3 H121257 1.586 5.022 9.235 0.9444 -0.0886 -0.2903 21561TIP3 H221258 1.693 4.916 9.247 0.3974 -0.7509 -1.1620 21562TIP3 OH221259 2.490 6.253 11.828 0.0012 -0.1497 -0.1387 21562TIP3 H121260 2.412 6.255 11.884 -0.9825 -1.2053 -1.4042 21562TIP3 H221261 2.556 6.303 11.877 -1.7392 1.6444 0.5369 21563TIP3 OH221262 4.471 11.564 4.458 -0.3397 0.2378 -0.5231 21563TIP3 H121263 4.438 11.561 4.547 1.8260 1.4658 0.4137 21563TIP3 H221264 4.430 11.641 4.419 -1.1029 -0.1646 -0.5333 21564TIP3 OH221265 8.948 10.287 11.795 0.1288 0.3509 -0.1124 21564TIP3 H121266 8.854 10.272 11.797 0.3247 -1.0280 -0.0167 21564TIP3 H221267 8.966 10.321 11.708 -0.5441 1.4254 0.1485 21565TIP3 OH221268 6.834 0.256 12.906 0.0832 0.1126 -0.1546 21565TIP3 H121269 6.859 0.275 12.816 2.3044 2.8924 0.9079 21565TIP3 H221270 6.880 0.175 12.927 2.2588 1.1706 -0.5788 21566TIP3 OH221271 5.765 11.530 3.043 -1.2260 0.1802 0.0654 21566TIP3 H121272 5.691 11.588 3.024 -1.1909 0.1222 -0.2580 21566TIP3 H221273 5.829 11.586 3.088 -2.0601 -0.1092 1.6874 21567TIP3 OH221274 10.062 2.187 0.639 0.5281 0.2312 0.1403 21567TIP3 H121275 10.094 2.129 0.570 -0.5477 0.0031 -0.2015 21567TIP3 H221276 9.982 2.226 0.601 -0.8690 -0.9417 1.7335 21568TIP3 OH221277 4.294 0.259 0.527 -0.2874 -0.2823 0.9126 21568TIP3 H121278 4.204 0.282 0.547 -0.2305 -1.0426 2.1642 21568TIP3 H221279 4.344 0.292 0.602 0.5969 0.7907 -0.1098 21569TIP3 OH221280 7.779 0.578 2.333 0.0018 -0.5373 1.0251 21569TIP3 H121281 7.713 0.539 2.276 0.8472 -1.8289 0.8855 21569TIP3 H221282 7.810 0.505 2.387 -0.1483 0.4749 2.5351 21570TIP3 OH221283 10.023 6.838 10.205 0.2719 0.3258 0.2760 21570TIP3 H121284 10.011 6.932 10.193 2.0799 0.6370 0.6281 21570TIP3 H221285 10.047 6.806 10.119 0.1352 0.2601 0.2619 21571TIP3 OH221286 1.630 0.822 9.279 0.1680 -0.0417 0.2393 21571TIP3 H121287 1.632 0.824 9.375 1.6917 -0.5879 0.2538 21571TIP3 H221288 1.661 0.734 9.256 -0.2032 0.0739 -0.7494 21572TIP3 OH221289 8.881 8.856 13.266 -0.6049 0.0134 -0.2152 21572TIP3 H121290 8.854 8.944 13.293 -1.9331 -0.1330 -0.9739 21572TIP3 H221291 8.811 8.826 13.208 0.0730 -1.3568 -0.3713 21573TIP3 OH221292 7.788 6.454 3.638 0.0536 -0.1578 -0.0685 21573TIP3 H121293 7.730 6.379 3.624 0.1646 -0.2491 -0.0417 21573TIP3 H221294 7.868 6.417 3.676 0.1549 -0.0426 -0.1644 21574TIP3 OH221295 2.076 3.331 2.119 -0.2152 0.1293 0.5971 21574TIP3 H121296 1.983 3.343 2.139 -0.5697 -1.6633 0.1755 21574TIP3 H221297 2.122 3.363 2.197 -1.1679 0.8974 0.8666 21575TIP3 OH221298 7.267 4.262 10.019 -0.7412 0.1708 0.0162 21575TIP3 H121299 7.337 4.285 9.958 1.1540 -1.0565 1.5958 21575TIP3 H221300 7.186 4.286 9.973 0.6916 2.0606 -1.7107 21576TIP3 OH221301 3.755 4.129 4.256 0.2726 0.5125 0.6582 21576TIP3 H121302 3.703 4.157 4.181 -0.5138 1.2082 1.4441 21576TIP3 H221303 3.809 4.057 4.222 -1.7293 -0.7647 -0.0055 21577TIP3 OH221304 8.730 4.679 1.450 0.0899 0.2069 0.3386 21577TIP3 H121305 8.667 4.615 1.417 0.6649 0.1330 -0.6601 21577TIP3 H221306 8.696 4.704 1.536 -1.5673 0.5474 -0.3761 21578TIP3 OH221307 3.513 11.378 11.351 -0.2558 0.1143 0.2952 21578TIP3 H121308 3.474 11.292 11.364 0.8838 -0.5511 -0.5255 21578TIP3 H221309 3.513 11.418 11.439 -0.6432 -0.7825 0.7102 21579TIP3 OH221310 5.092 10.638 0.909 -0.1388 -0.8924 -0.5608 21579TIP3 H121311 5.120 10.727 0.887 0.8110 -1.2323 -0.7833 21579TIP3 H221312 5.142 10.617 0.988 1.1428 -1.9306 -1.6052 21580TIP3 OH221313 6.854 3.550 2.484 0.4769 0.3171 0.3952 21580TIP3 H121314 6.850 3.645 2.494 -2.0838 0.4209 -0.8775 21580TIP3 H221315 6.922 3.536 2.418 0.1440 1.3881 -0.2122 21581TIP3 OH221316 8.607 7.440 3.096 0.6107 -0.0503 0.3240 21581TIP3 H121317 8.628 7.510 3.158 -0.3838 -1.5132 2.4187 21581TIP3 H221318 8.669 7.370 3.117 -1.3964 -1.5844 1.6147 21582TIP3 OH221319 10.133 11.427 1.354 -0.0973 -0.0288 -0.3470 21582TIP3 H121320 10.088 11.351 1.316 -2.1155 1.1231 -0.4166 21582TIP3 H221321 10.106 11.426 1.446 -2.6091 2.1704 -0.9403 21583TIP3 OH221322 7.069 0.550 10.261 -0.0414 -0.2509 0.2156 21583TIP3 H121323 7.164 0.542 10.267 0.2009 2.6810 1.8059 21583TIP3 H221324 7.051 0.643 10.270 -3.1196 -0.7302 0.3318 21584TIP3 OH221325 11.457 8.061 10.029 -0.3052 -0.4065 -0.4861 21584TIP3 H121326 11.529 8.021 10.079 0.4309 0.2280 -1.0168 21584TIP3 H221327 11.478 8.154 10.028 -0.3614 -0.3920 -1.8673 21585TIP3 OH221328 2.162 9.224 10.288 0.0883 0.0364 -0.2535 21585TIP3 H121329 2.194 9.272 10.365 -1.3784 -0.5611 0.7625 21585TIP3 H221330 2.221 9.148 10.282 0.3871 0.2329 0.1149 21586TIP3 OH221331 8.924 2.032 9.799 -0.1271 0.3242 0.3380 21586TIP3 H121332 8.931 1.984 9.881 -1.2341 0.3320 0.4455 21586TIP3 H221333 8.936 1.965 9.731 0.6781 0.3005 0.4912 21587TIP3 OH221334 3.738 9.295 11.687 0.4695 -0.1673 -0.7039 21587TIP3 H121335 3.761 9.385 11.708 -0.3900 0.1499 -1.0565 21587TIP3 H221336 3.744 9.248 11.770 1.5829 0.0598 -0.6485 21588TIP3 OH221337 4.233 1.690 10.928 -0.1437 0.5032 0.0167 21588TIP3 H121338 4.172 1.762 10.910 -1.3295 -0.5760 -0.4429 21588TIP3 H221339 4.311 1.711 10.877 -0.8128 1.0340 -0.8251 21589TIP3 OH221340 1.667 3.859 2.296 0.5362 0.0855 1.0281 21589TIP3 H121341 1.761 3.877 2.288 0.7515 -1.5784 -1.1376 21589TIP3 H221342 1.661 3.778 2.346 0.5656 -1.7248 -1.7025 21590TIP3 OH221343 4.138 8.778 9.514 0.1418 -0.1635 -0.0614 21590TIP3 H121344 4.129 8.692 9.555 2.0776 0.9614 3.0848 21590TIP3 H221345 4.049 8.809 9.502 -0.5455 -1.5812 1.1298 21591TIP3 OH221346 11.120 10.527 11.219 0.5512 -0.5683 -0.0922 21591TIP3 H121347 11.166 10.471 11.281 -2.1493 -2.5453 0.3249 21591TIP3 H221348 11.066 10.585 11.273 -1.8098 -2.2964 -0.4378 21592TIP3 OH221349 3.938 3.852 1.916 -0.2099 -0.8180 0.5501 21592TIP3 H121350 3.983 3.918 1.862 -1.8669 0.7701 1.0038 21592TIP3 H221351 3.872 3.902 1.964 -3.1466 -3.1245 -0.7925 21593TIP3 OH221352 4.776 9.968 10.882 0.2505 -0.4721 0.3535 21593TIP3 H121353 4.734 10.020 10.950 1.1792 -1.9440 2.1241 21593TIP3 H221354 4.867 9.997 10.882 0.2711 -0.5190 -0.2409 21594TIP3 OH221355 3.231 8.373 2.209 0.3780 -0.2646 -0.1083 21594TIP3 H121356 3.287 8.322 2.268 0.2815 0.6708 0.8166 21594TIP3 H221357 3.230 8.322 2.128 1.4664 -0.9855 0.2994 21595TIP3 OH221358 3.621 5.235 4.288 0.2361 -0.1751 -0.1847 21595TIP3 H121359 3.636 5.258 4.380 -3.1578 1.4437 0.1366 21595TIP3 H221360 3.667 5.302 4.238 -0.5852 0.9311 0.4935 21596TIP3 OH221361 10.373 3.655 12.880 -0.1836 -0.3230 0.4363 21596TIP3 H121362 10.437 3.584 12.871 -0.8211 -0.7778 -0.7316 21596TIP3 H221363 10.296 3.624 12.833 -0.2221 1.4363 -0.7729 21597TIP3 OH221364 4.629 6.053 2.555 -0.0981 0.4828 0.0995 21597TIP3 H121365 4.558 6.066 2.492 -0.8307 0.6423 0.9427 21597TIP3 H221366 4.673 5.973 2.525 -1.7161 -0.6221 0.5524 21598TIP3 OH221367 1.777 8.419 10.370 -0.2827 -0.3948 0.6385 21598TIP3 H121368 1.718 8.371 10.312 0.5922 -2.6589 1.5085 21598TIP3 H221369 1.750 8.510 10.362 0.2643 -0.3893 -3.9622 21599TIP3 OH221370 3.733 9.194 12.585 -0.0933 -0.0146 -0.4296 21599TIP3 H121371 3.652 9.158 12.549 0.1988 1.1123 -2.3614 21599TIP3 H221372 3.709 9.283 12.612 0.2239 -0.0955 0.1320 21600TIP3 OH221373 7.239 8.441 12.932 -0.7848 -0.0031 0.0256 21600TIP3 H121374 7.253 8.532 12.959 -1.5213 -0.3605 1.7451 21600TIP3 H221375 7.196 8.447 12.847 -1.3183 1.2615 0.3638 21601TIP3 OH221376 4.008 9.081 9.120 -0.9168 -0.1751 0.1907 21601TIP3 H121377 4.098 9.113 9.121 -1.3172 1.0996 -1.0109 21601TIP3 H221378 4.003 9.025 9.043 -0.7173 -1.6874 1.2447 21602TIP3 OH221379 7.959 5.179 12.519 0.6368 -0.1257 0.6650 21602TIP3 H121380 7.979 5.180 12.425 -0.6915 -0.5305 0.3529 21602TIP3 H221381 8.036 5.139 12.559 0.6536 -1.2223 -0.4005 21603TIP3 OH221382 6.278 8.229 3.580 -0.2605 0.7770 -0.6676 21603TIP3 H121383 6.265 8.190 3.494 -0.5861 -1.1777 0.2141 21603TIP3 H221384 6.193 8.220 3.623 0.4015 -0.1039 0.5259 21604TIP3 OH221385 0.479 5.701 12.308 0.3671 -0.2404 -0.1186 21604TIP3 H121386 0.422 5.734 12.239 -0.3360 -0.0023 0.5619 21604TIP3 H221387 0.566 5.701 12.269 0.2831 1.7598 -0.3803 21605TIP3 OH221388 2.561 5.899 10.378 -0.1082 -0.0478 -0.1222 21605TIP3 H121389 2.532 5.911 10.288 -0.6107 0.7943 0.1392 21605TIP3 H221390 2.480 5.889 10.428 0.1316 0.3092 0.3443 21606TIP3 OH221391 5.112 10.292 2.504 -0.1832 -0.1047 0.5008 21606TIP3 H121392 5.067 10.268 2.585 -0.6221 1.1139 0.6282 21606TIP3 H221393 5.125 10.386 2.510 0.5533 -0.1310 -0.4689 21607TIP3 OH221394 4.659 2.329 8.136 -0.5019 0.0666 -0.1589 21607TIP3 H121395 4.723 2.396 8.160 -0.4434 -0.1410 0.2749 21607TIP3 H221396 4.711 2.258 8.100 -0.4211 -0.3785 0.8139 21608TIP3 OH221397 8.509 6.298 9.861 0.1387 0.0361 0.1264 21608TIP3 H121398 8.482 6.329 9.948 -1.9211 -0.4532 -0.2791 21608TIP3 H221399 8.430 6.260 9.824 1.6068 -2.1177 -0.9737 21609TIP3 OH221400 7.640 11.540 13.647 0.5818 -0.5369 -0.5033 21609TIP3 H121401 7.606 11.509 13.563 -2.2255 -0.9399 0.6915 21609TIP3 H221402 7.659 11.633 13.633 0.4803 -0.6781 -1.6611 21610TIP3 OH221403 3.993 9.336 1.263 -0.2215 0.0910 0.4645 21610TIP3 H121404 4.023 9.373 1.346 -0.8825 2.0063 -0.1023 21610TIP3 H221405 4.057 9.368 1.199 -0.9651 0.5121 -0.0814 21611TIP3 OH221406 6.900 1.408 0.207 -0.6828 0.0847 -0.0210 21611TIP3 H121407 6.897 1.467 0.133 -0.5945 -0.6701 -0.6362 21611TIP3 H221408 6.890 1.321 0.170 -1.6613 -0.2416 0.9595 21612TIP3 OH221409 3.688 0.696 0.073 -0.2931 -0.4818 -0.2710 21612TIP3 H121410 3.602 0.713 0.111 0.5103 1.2947 0.8650 21612TIP3 H221411 3.712 0.778 0.029 0.7343 -1.0236 -0.7613 21613TIP3 OH221412 5.021 8.896 9.215 0.2584 0.4976 -0.5273 21613TIP3 H121413 4.961 8.852 9.153 0.8894 -2.3044 0.6914 21613TIP3 H221414 5.071 8.825 9.254 0.4999 2.2056 2.6085 21614TIP3 OH221415 6.974 0.883 9.728 0.0041 0.4572 -0.1039 21614TIP3 H121416 7.050 0.888 9.786 -0.2845 0.6128 0.2630 21614TIP3 H221417 7.010 0.899 9.640 0.5311 -0.3385 -0.0507 21615TIP3 OH221418 1.784 7.621 9.562 -0.1344 -0.2704 0.5951 21615TIP3 H121419 1.851 7.570 9.516 0.4702 0.6442 0.4299 21615TIP3 H221420 1.746 7.560 9.624 0.2591 -1.0475 0.0917 21616TIP3 OH221421 3.464 10.756 10.323 0.4112 -0.0930 0.3534 21616TIP3 H121422 3.540 10.702 10.300 0.8979 0.4730 0.6172 21616TIP3 H221423 3.400 10.693 10.355 -0.0156 -0.8202 -1.7753 21617TIP3 OH221424 4.485 7.951 12.589 0.2554 -0.0202 0.1227 21617TIP3 H121425 4.391 7.949 12.610 -0.0502 -1.2054 -1.2084 21617TIP3 H221426 4.490 8.005 12.510 1.1210 2.6391 1.8861 21618TIP3 OH221427 3.928 4.314 3.041 -0.4267 0.5843 0.6512 21618TIP3 H121428 3.885 4.326 3.126 -1.9719 0.9326 -0.1371 21618TIP3 H221429 3.884 4.376 2.984 0.2165 -0.0294 -0.5381 21619TIP3 OH221430 7.266 7.881 11.968 -0.0125 -0.0058 -0.2164 21619TIP3 H121431 7.272 7.968 12.009 -0.5030 -0.4801 0.9051 21619TIP3 H221432 7.199 7.891 11.900 0.3248 0.6274 -0.4622 21620TIP3 OH221433 3.346 11.076 11.846 0.5742 1.0935 0.0830 21620TIP3 H121434 3.324 11.118 11.930 0.0466 1.6946 -0.3467 21620TIP3 H221435 3.297 11.126 11.781 0.6306 0.3505 -0.5401 21621TIP3 OH221436 7.604 8.433 0.218 0.4217 0.2922 0.9730 21621TIP3 H121437 7.651 8.441 0.302 -1.1788 1.6950 1.8016 21621TIP3 H221438 7.674 8.424 0.153 1.7903 0.7345 2.3024 21622TIP3 OH221439 10.005 1.061 3.273 -0.1337 -0.2515 -0.6833 21622TIP3 H121440 9.954 1.119 3.216 1.0774 0.5713 -0.9496 21622TIP3 H221441 10.032 1.116 3.346 -0.4885 -0.9548 0.0007 21623TIP3 OH221442 7.755 4.116 13.397 -0.4408 0.1898 -0.2334 21623TIP3 H121443 7.678 4.103 13.341 -2.2878 -0.4757 2.3148 21623TIP3 H221444 7.733 4.192 13.451 0.5544 -0.1942 0.7445 21624TIP3 OH221445 1.641 3.002 12.400 0.4565 0.0052 -0.4506 21624TIP3 H121446 1.596 2.960 12.327 0.0504 -0.7482 0.2293 21624TIP3 H221447 1.730 3.017 12.367 0.0670 0.4098 -1.3740 21625TIP3 OH221448 0.775 8.130 10.891 0.4072 0.7109 -0.1723 21625TIP3 H121449 0.836 8.156 10.822 1.4541 -1.9852 -0.3729 21625TIP3 H221450 0.817 8.056 10.934 -2.5749 -1.1509 -0.1658 21626TIP3 OH221451 4.332 2.898 3.420 -0.1493 0.3162 -0.3275 21626TIP3 H121452 4.268 2.968 3.434 -0.2797 -0.1102 1.4987 21626TIP3 H221453 4.294 2.822 3.465 -1.3548 -1.8454 -4.4800 21627TIP3 OH221454 1.705 9.264 12.133 0.4089 0.3190 -0.3389 21627TIP3 H121455 1.784 9.219 12.163 0.0776 -0.1475 -0.1450 21627TIP3 H221456 1.718 9.355 12.160 -0.0730 -0.1617 1.6822 21628TIP3 OH221457 1.898 0.709 13.209 0.1760 0.1208 -0.3518 21628TIP3 H121458 1.804 0.694 13.201 0.2883 -0.2320 -1.1768 21628TIP3 H221459 1.912 0.727 13.301 -0.8899 1.4856 -0.4297 21629TIP3 OH221460 1.770 5.893 12.947 0.2480 0.3895 0.1839 21629TIP3 H121461 1.737 5.982 12.949 1.8846 1.0735 -0.9073 21629TIP3 H221462 1.711 5.847 12.887 1.2772 1.6434 -1.9178 21630TIP3 OH221463 0.544 6.144 1.451 -0.1030 0.1852 0.0004 21630TIP3 H121464 0.518 6.066 1.500 -2.0270 1.0113 0.3820 21630TIP3 H221465 0.519 6.217 1.508 0.6632 1.1097 -0.8156 21631TIP3 OH221466 11.360 7.165 10.188 0.8545 0.6157 -0.2705 21631TIP3 H121467 11.384 7.076 10.213 -1.3736 0.1273 0.3370 21631TIP3 H221468 11.444 7.209 10.172 2.0011 -1.8075 -1.4720 21632TIP3 OH221469 2.634 11.098 12.555 -0.4159 -0.3566 -0.5053 21632TIP3 H121470 2.556 11.097 12.611 1.2988 1.2095 2.1763 21632TIP3 H221471 2.621 11.174 12.498 -0.4228 0.6441 0.7588 21633TIP3 OH221472 6.319 3.778 8.926 0.0540 -1.0388 -0.2220 21633TIP3 H121473 6.313 3.682 8.925 -1.1382 -0.9725 -1.1579 21633TIP3 H221474 6.261 3.807 8.856 0.0002 0.3972 0.3763 21634TIP3 OH221475 4.768 8.395 9.445 -0.4825 -0.0171 0.2912 21634TIP3 H121476 4.717 8.453 9.502 0.8848 -0.3249 1.9055 21634TIP3 H221477 4.845 8.446 9.422 0.4974 -0.9849 1.3251 21635TIP3 OH221478 5.271 10.088 11.928 0.0986 -0.5812 -0.1476 21635TIP3 H121479 5.357 10.101 11.890 -0.4588 2.1844 -0.6816 21635TIP3 H221480 5.220 10.046 11.859 0.5589 -0.6515 -0.4465 21636TIP3 OH221481 1.925 5.289 0.432 -0.1280 -0.0280 -0.5002 21636TIP3 H121482 1.850 5.334 0.471 0.3309 0.6692 -0.3993 21636TIP3 H221483 1.890 5.204 0.404 -1.2090 0.6642 -1.3814 21637TIP3 OH221484 4.152 10.744 10.714 0.3716 0.0826 -0.2409 21637TIP3 H121485 4.177 10.678 10.778 -2.0793 -1.0520 -0.3599 21637TIP3 H221486 4.080 10.791 10.755 -2.1108 -1.4790 -2.5343 21638TIP3 OH221487 3.954 4.429 3.567 0.0368 0.1092 -0.1832 21638TIP3 H121488 3.923 4.402 3.480 -0.9985 2.2567 -0.5764 21638TIP3 H221489 3.986 4.349 3.607 -1.1431 -1.3007 -1.8581 21639TIP3 OH221490 0.190 1.434 2.709 -0.6650 0.4559 0.6918 21639TIP3 H121491 0.274 1.430 2.755 -0.8213 1.5126 1.1152 21639TIP3 H221492 0.212 1.415 2.618 -0.0340 0.2924 0.8699 21640TIP3 OH221493 4.479 3.947 4.515 0.5766 0.4991 0.0366 21640TIP3 H121494 4.532 3.995 4.579 -0.4394 -0.6848 1.8576 21640TIP3 H221495 4.523 3.863 4.506 0.5368 0.5413 -0.6220 21641TIP3 OH221496 3.758 1.330 11.496 -0.4063 -0.1349 0.2184 21641TIP3 H121497 3.852 1.344 11.482 -0.2008 -1.6460 -0.0450 21641TIP3 H221498 3.720 1.418 11.490 1.0737 0.6117 1.1147 21642TIP3 OH221499 0.298 6.111 2.455 -0.2192 0.2071 -0.3332 21642TIP3 H121500 0.384 6.070 2.441 -0.6674 -0.8048 -0.2347 21642TIP3 H221501 0.308 6.200 2.422 0.9048 0.1430 -0.2060 21643TIP3 OH221502 4.212 0.317 4.072 0.9139 -0.0233 -0.3919 21643TIP3 H121503 4.281 0.381 4.086 2.5031 -1.9075 0.7918 21643TIP3 H221504 4.171 0.344 3.990 1.1483 2.7796 0.3203 21644TIP3 OH221505 4.328 1.476 11.369 -0.1811 -0.1579 -0.2632 21644TIP3 H121506 4.386 1.439 11.303 2.1929 1.9173 0.5204 21644TIP3 H221507 4.331 1.414 11.442 0.5283 -0.4134 -0.5013 21645TIP3 OH221508 7.342 2.660 11.670 -0.3979 0.2041 -0.8663 21645TIP3 H121509 7.257 2.660 11.712 0.4482 -1.2562 1.0061 21645TIP3 H221510 7.361 2.567 11.655 1.3883 0.3950 -0.0351 21646TIP3 OH221511 5.304 8.144 1.383 0.9387 -0.0493 -0.4079 21646TIP3 H121512 5.327 8.211 1.447 -2.9605 0.8614 0.2601 21646TIP3 H221513 5.311 8.061 1.432 0.4747 0.3992 0.4436 21647TIP3 OH221514 5.886 2.584 0.314 -0.2882 -0.5169 0.0075 21647TIP3 H121515 5.884 2.567 0.220 -1.4189 -1.6134 0.2010 21647TIP3 H221516 5.833 2.664 0.325 -0.2508 -0.4534 -0.2663 21648TIP3 OH221517 8.741 11.360 0.245 -0.3822 0.5750 0.7817 21648TIP3 H121518 8.748 11.448 0.208 1.6239 0.5624 1.0091 21648TIP3 H221519 8.691 11.371 0.326 -0.5504 1.4224 0.5705 21649TIP3 OH221520 10.631 0.906 10.852 -0.1622 -0.2464 -0.2791 21649TIP3 H121521 10.561 0.888 10.915 -0.3909 -0.5739 -0.6266 21649TIP3 H221522 10.701 0.945 10.905 -0.4258 -0.3439 0.1464 21650TIP3 OH221523 2.208 2.869 3.080 0.2522 -0.0141 0.3565 21650TIP3 H121524 2.215 2.964 3.091 -0.1163 -0.1938 2.4321 21650TIP3 H221525 2.119 2.848 3.108 0.6340 -1.0843 0.8140 21651TIP3 OH221526 3.920 2.899 3.346 0.0737 -0.3653 -0.3194 21651TIP3 H121527 3.975 2.881 3.270 0.1839 -0.6162 -0.1788 21651TIP3 H221528 3.862 2.970 3.317 -0.7176 -1.2931 -1.0490 21652TIP3 OH221529 4.890 11.526 2.691 0.0126 0.3193 0.2892 21652TIP3 H121530 4.954 11.592 2.666 -0.8925 1.3997 0.7181 21652TIP3 H221531 4.833 11.517 2.615 0.0273 0.1590 0.2965 21653TIP3 OH221532 5.821 3.109 13.220 0.0741 -0.1124 0.7596 21653TIP3 H121533 5.806 3.092 13.313 0.2463 -0.1397 0.7831 21653TIP3 H221534 5.824 3.205 13.213 -0.4393 -0.0987 0.7014 21654TIP3 OH221535 10.806 8.524 1.757 0.2732 -0.1027 0.1119 21654TIP3 H121536 10.714 8.508 1.734 -0.0580 0.2904 1.0906 21654TIP3 H221537 10.802 8.594 1.822 1.1722 -0.9135 1.0777 21655TIP3 OH221538 7.960 7.975 1.492 0.2676 0.0461 0.2497 21655TIP3 H121539 8.015 8.038 1.538 0.3547 -1.1989 1.9546 21655TIP3 H221540 7.895 8.028 1.446 2.4620 1.5191 -1.3296 21656TIP3 OH221541 9.302 5.845 0.481 -0.1418 0.1730 -0.4283 21656TIP3 H121542 9.381 5.882 0.521 -0.9135 1.0393 0.3343 21656TIP3 H221543 9.232 5.864 0.544 -0.9910 -0.4472 -1.1594 21657TIP3 OH221544 2.298 11.084 9.598 -0.6701 -0.1467 0.2586 21657TIP3 H121545 2.205 11.093 9.578 -1.0584 -0.9049 1.5421 21657TIP3 H221546 2.325 11.172 9.624 -0.7801 0.2809 -1.0207 21658TIP3 OH221547 4.311 2.271 3.919 0.2844 -0.0774 0.6023 21658TIP3 H121548 4.262 2.191 3.901 1.7599 -1.3671 1.9427 21658TIP3 H221549 4.395 2.258 3.875 0.3941 0.9386 0.4818 21659TIP3 OH221550 2.138 2.089 0.259 -0.4180 0.1581 -0.1194 21659TIP3 H121551 2.141 2.153 0.329 0.9307 0.0372 -0.0490 21659TIP3 H221552 2.109 2.008 0.301 -0.4660 0.2970 0.1150 21660TIP3 OH221553 5.290 8.726 12.479 0.0231 -0.4273 0.1437 21660TIP3 H121554 5.303 8.814 12.516 -1.2751 0.4306 -1.3323 21660TIP3 H221555 5.196 8.721 12.461 0.0960 -2.0889 0.0786 21661TIP3 OH221556 6.248 5.381 2.583 -0.0443 -0.1974 0.3930 21661TIP3 H121557 6.260 5.430 2.502 0.4109 -1.6597 -0.4505 21661TIP3 H221558 6.338 5.364 2.613 -0.1772 -1.0391 0.3356 21662TIP3 OH221559 2.793 9.983 1.354 0.3651 0.0382 0.2870 21662TIP3 H121560 2.888 9.986 1.366 0.2518 -0.6926 1.6242 21662TIP3 H221561 2.757 10.033 1.427 -0.3200 -1.7842 1.2672 21663TIP3 OH221562 7.619 8.223 10.486 0.2532 -0.2898 0.1903 21663TIP3 H121563 7.664 8.304 10.461 0.6591 -0.3014 0.8576 21663TIP3 H221564 7.676 8.153 10.453 -0.8512 -0.3404 -1.7481 21664TIP3 OH221565 1.889 3.056 12.283 -0.0469 0.6318 -0.2131 21664TIP3 H121566 1.948 3.067 12.358 -1.5544 2.1383 0.8184 21664TIP3 H221567 1.902 2.965 12.256 0.9273 0.2031 1.5350 21665TIP3 OH221568 7.018 6.098 1.502 0.5944 0.3016 -0.1329 21665TIP3 H121569 7.082 6.138 1.562 0.6136 -0.4461 0.3577 21665TIP3 H221570 6.934 6.106 1.547 0.3605 1.1077 -0.6923 21666TIP3 OH221571 3.204 4.167 3.548 0.6161 -0.0578 0.3530 21666TIP3 H121572 3.278 4.110 3.568 0.5614 -0.0208 0.6672 21666TIP3 H221573 3.141 4.110 3.504 0.8358 -0.0861 0.0695 21667TIP3 OH221574 4.802 7.337 10.885 -0.4913 -0.3355 -0.5107 21667TIP3 H121575 4.725 7.390 10.904 1.3663 1.8380 1.5488 21667TIP3 H221576 4.786 7.254 10.931 -2.4626 -0.8059 -1.9098 21668TIP3 OH221577 4.983 0.174 8.462 0.2298 0.0417 0.1501 21668TIP3 H121578 4.982 0.138 8.551 2.3162 0.5893 0.4602 21668TIP3 H221579 4.910 0.235 8.460 0.9566 1.0417 1.9643 21669TIP3 OH221580 6.295 2.371 2.107 0.1183 -0.5191 0.1129 21669TIP3 H121581 6.266 2.299 2.051 0.9232 -0.8069 0.0522 21669TIP3 H221582 6.215 2.420 2.126 -0.3194 -0.9792 -0.4830 21670TIP3 OH221583 10.590 7.291 8.987 0.2831 0.5260 -0.1201 21670TIP3 H121584 10.681 7.289 8.956 -0.0657 -0.8105 -1.1398 21670TIP3 H221585 10.596 7.269 9.080 0.7835 -3.7722 -0.9571 21671TIP3 OH221586 9.226 4.718 2.420 -0.2666 -0.2756 -0.4376 21671TIP3 H121587 9.253 4.626 2.429 -0.0602 -0.1508 0.3527 21671TIP3 H221588 9.250 4.757 2.504 0.2256 0.6504 -0.9916 21672TIP3 OH221589 3.509 3.356 13.636 0.4083 0.2114 -0.2375 21672TIP3 H121590 3.500 3.421 13.567 0.0213 0.9628 0.4919 21672TIP3 H221591 3.584 3.302 13.610 -0.4607 -0.2889 -1.8202 21673TIP3 OH221592 11.503 7.126 0.845 0.1668 0.1409 -0.6645 21673TIP3 H121593 11.455 7.209 0.839 -0.1292 0.0219 0.0310 21673TIP3 H221594 11.503 7.105 0.938 -1.5592 -1.6985 -1.0201 21674TIP3 OH221595 11.549 5.165 0.993 0.2418 0.6444 0.3813 21674TIP3 H121596 11.643 5.149 0.983 0.0440 0.0717 -0.8573 21674TIP3 H221597 11.524 5.214 0.915 -0.4977 0.7704 0.6825 21675TIP3 OH221598 8.004 2.906 9.644 0.1220 -0.0813 0.1248 21675TIP3 H121599 8.025 2.834 9.704 2.0455 -0.2789 -0.7154 21675TIP3 H221600 7.916 2.884 9.611 0.5187 -1.8871 0.1324 21676TIP3 OH221601 2.692 1.309 2.373 -0.0530 0.1400 0.6144 21676TIP3 H121602 2.721 1.317 2.282 -1.3598 2.0471 0.2937 21676TIP3 H221603 2.758 1.253 2.415 0.5768 -0.7749 -1.4796 21677TIP3 OH221604 5.533 0.341 10.902 -0.3532 -0.1549 -0.0555 21677TIP3 H121605 5.480 0.263 10.889 0.0297 -0.4404 0.0597 21677TIP3 H221606 5.503 0.377 10.986 0.0791 -0.6807 0.3324 21678TIP3 OH221607 2.769 7.843 11.718 0.2728 -0.5199 -0.4564 21678TIP3 H121608 2.735 7.927 11.748 0.7412 -0.1942 -0.8341 21678TIP3 H221609 2.817 7.863 11.638 0.5029 -1.1239 -0.4750 21679TIP3 OH221610 2.078 3.299 12.330 0.7073 -0.2122 -0.2017 21679TIP3 H121611 2.005 3.241 12.353 -0.7546 1.2091 -1.0224 21679TIP3 H221612 2.135 3.297 12.407 0.0192 -1.6746 0.3056 21680TIP3 OH221613 8.828 8.171 13.628 -0.3471 -0.2091 0.1486 21680TIP3 H121614 8.849 8.257 13.666 -0.4543 0.0697 -0.4060 21680TIP3 H221615 8.823 8.188 13.534 2.9122 -1.4393 -0.3887 21681TIP3 OH221616 4.024 1.372 10.900 0.1836 -0.6641 0.0590 21681TIP3 H121617 4.099 1.418 10.938 0.3565 -1.5959 0.9094 21681TIP3 H221618 4.026 1.285 10.941 0.5399 -1.8566 -2.3018 21682TIP3 OH221619 8.666 11.570 9.000 0.6689 -0.1209 0.0606 21682TIP3 H121620 8.754 11.533 8.997 0.7666 -0.0658 1.6318 21682TIP3 H221621 8.608 11.494 8.999 0.6303 -0.1438 -2.2846 21683TIP3 OH221622 1.462 10.561 10.959 -0.2651 -0.0131 0.1436 21683TIP3 H121623 1.425 10.612 11.032 -0.9171 -0.3665 0.0720 21683TIP3 H221624 1.427 10.473 10.972 0.4455 -0.3189 -0.0218 21684TIP3 OH221625 0.214 5.539 10.305 0.2257 -0.0667 -0.3276 21684TIP3 H121626 0.237 5.547 10.398 0.7061 -0.4727 -0.4081 21684TIP3 H221627 0.234 5.625 10.268 -3.1971 1.2966 0.5994 21685TIP3 OH221628 4.576 6.678 1.200 -0.2962 -0.3944 -0.5657 21685TIP3 H121629 4.653 6.724 1.235 -1.8537 0.7173 1.7309 21685TIP3 H221630 4.607 6.635 1.121 2.4690 0.6750 -0.1836 21686TIP3 OH221631 11.536 2.521 2.424 -0.1861 -0.1241 -0.0562 21686TIP3 H121632 11.591 2.597 2.444 -1.6303 0.3272 2.7455 21686TIP3 H221633 11.451 2.542 2.464 -1.7571 -1.7455 -2.2746 21687TIP3 OH221634 4.888 6.128 2.377 0.0186 -0.2945 -0.5228 21687TIP3 H121635 4.867 6.035 2.374 -1.7288 0.0784 -0.8539 21687TIP3 H221636 4.803 6.172 2.383 0.4486 1.4324 -4.2555 21688TIP3 OH221637 3.445 6.224 8.983 0.6016 -0.0826 0.5326 21688TIP3 H121638 3.428 6.314 8.957 2.4966 -0.2410 -1.7098 21688TIP3 H221639 3.498 6.231 9.062 1.1999 0.8337 0.0747 21689TIP3 OH221640 4.623 5.335 3.590 -0.0503 0.0073 0.7014 21689TIP3 H121641 4.540 5.290 3.575 0.1651 -0.5093 1.0435 21689TIP3 H221642 4.621 5.359 3.683 0.1992 -0.0479 0.7213 21690TIP3 OH221643 5.227 1.409 11.083 0.0992 0.1480 -0.1486 21690TIP3 H121644 5.180 1.394 11.001 2.0676 0.0113 -1.3183 21690TIP3 H221645 5.319 1.415 11.057 0.6774 1.1693 1.9346 21691TIP3 OH221646 0.169 5.956 4.542 -0.7531 -0.4432 -0.0734 21691TIP3 H121647 0.197 5.879 4.591 -1.3941 -1.6455 -1.5023 21691TIP3 H221648 0.114 5.921 4.472 0.2871 1.1483 -1.7802 21692TIP3 OH221649 9.839 2.119 2.004 -0.3025 -0.1484 -0.1444 21692TIP3 H121650 9.892 2.162 1.937 -0.3401 -0.4235 -0.3560 21692TIP3 H221651 9.869 2.028 2.003 0.5620 0.0974 1.0804 21693TIP3 OH221652 5.150 2.530 12.668 0.2487 0.6215 -0.3377 21693TIP3 H121653 5.102 2.455 12.704 1.7061 0.5794 1.7068 21693TIP3 H221654 5.083 2.581 12.623 -1.4933 -0.0859 1.2977 21694TIP3 OH221655 6.360 4.914 11.675 -0.2660 0.6279 0.3921 21694TIP3 H121656 6.400 4.971 11.741 -0.6424 1.3497 0.0015 21694TIP3 H221657 6.359 4.966 11.595 -0.1186 -0.1277 -0.1062 21695TIP3 OH221658 2.991 5.994 3.535 0.1873 0.0596 -0.3658 21695TIP3 H121659 2.901 6.016 3.510 -0.3403 -3.0116 -1.6734 21695TIP3 H221660 2.989 5.989 3.631 -2.4302 -4.2804 -0.3771 21696TIP3 OH221661 2.326 5.437 1.603 -0.3323 0.0405 0.0696 21696TIP3 H121662 2.271 5.508 1.570 -0.7845 -0.2200 0.2474 21696TIP3 H221663 2.269 5.360 1.599 0.2994 -0.4065 -0.5546 21697TIP3 OH221664 4.614 7.910 1.427 0.1802 0.0178 0.5113 21697TIP3 H121665 4.678 7.913 1.498 1.8092 -1.1886 -0.8206 21697TIP3 H221666 4.550 7.978 1.450 0.9335 0.0497 2.8128 21698TIP3 OH221667 2.550 5.279 9.379 0.3439 0.1950 -0.1017 21698TIP3 H121668 2.543 5.248 9.469 -1.3910 0.3466 -0.1525 21698TIP3 H221669 2.612 5.220 9.337 -0.0835 -0.8889 0.7680 21699TIP3 OH221670 2.470 1.651 1.525 -0.4593 -0.1758 -0.0517 21699TIP3 H121671 2.410 1.621 1.457 -1.5954 -0.4527 1.0379 21699TIP3 H221672 2.512 1.728 1.487 0.3569 -1.3996 -1.7800 21700TIP3 OH221673 7.044 8.627 4.754 0.3185 -1.0071 0.6902 21700TIP3 H121674 7.073 8.541 4.785 1.1618 -0.6268 0.9989 21700TIP3 H221675 7.026 8.676 4.834 -1.4380 -1.2944 0.5051 21701TIP3 OH221676 1.543 2.407 13.139 -0.6597 0.4777 -0.0121 21701TIP3 H121677 1.595 2.406 13.219 -0.3807 -0.9953 -0.1828 21701TIP3 H221678 1.607 2.403 13.068 -0.9337 -1.5359 -0.2202 21702TIP3 OH221679 6.195 5.898 3.537 0.3089 -0.4555 -0.6711 21702TIP3 H121680 6.257 5.954 3.491 1.0196 0.4941 1.3105 21702TIP3 H221681 6.132 5.871 3.471 -0.3727 3.0965 -1.6423 21703TIP3 OH221682 6.736 9.235 11.268 0.8239 -0.8760 0.4252 21703TIP3 H121683 6.655 9.216 11.220 1.1031 -3.2933 0.7703 21703TIP3 H221684 6.797 9.265 11.201 -0.3299 1.1027 0.1740 21704TIP3 OH221685 5.980 6.196 0.412 -0.1925 0.3434 0.2160 21704TIP3 H121686 5.886 6.178 0.416 -0.2381 -0.1991 -2.0756 21704TIP3 H221687 6.021 6.109 0.417 0.2096 0.5649 1.0467 21705TIP3 OH221688 5.423 4.992 13.525 0.5510 0.0195 -0.2716 21705TIP3 H121689 5.408 5.071 13.473 -1.5318 -1.1680 -1.5811 21705TIP3 H221690 5.498 4.949 13.483 0.4044 0.2861 -0.8147 21706TIP3 OH221691 9.626 1.087 4.929 -0.1713 0.5947 0.4196 21706TIP3 H121692 9.665 1.013 4.884 -2.3458 0.1725 -0.9499 21706TIP3 H221693 9.612 1.153 4.860 1.6915 2.3432 1.5972 21707TIP3 OH221694 9.883 5.537 1.233 0.1004 -0.2031 -0.4327 21707TIP3 H121695 9.872 5.447 1.265 1.2351 -0.3493 -0.4128 21707TIP3 H221696 9.957 5.532 1.172 1.1657 0.9730 0.6962 21708TIP3 OH221697 9.608 6.078 10.822 -0.1694 -0.6538 -0.4414 21708TIP3 H121698 9.676 6.044 10.763 -1.2092 -0.6655 -1.6635 21708TIP3 H221699 9.630 6.171 10.831 0.8593 -0.9629 0.3742 21709TIP3 OH221700 7.563 8.853 1.296 -0.1301 0.5987 1.0154 21709TIP3 H121701 7.508 8.779 1.272 2.1462 -0.1119 -2.7103 21709TIP3 H221702 7.636 8.814 1.344 -0.4125 0.9217 1.7384 21710TIP3 OH221703 0.934 5.063 3.196 0.6465 0.8512 -0.0091 21710TIP3 H121704 0.923 5.018 3.112 -0.3650 0.5139 0.2975 21710TIP3 H221705 0.900 5.151 3.181 -1.1641 0.2727 0.5086 21711TIP3 OH221706 2.379 1.070 1.936 -0.1554 0.6161 0.1688 21711TIP3 H121707 2.353 1.112 2.018 1.6174 -2.0675 2.2879 21711TIP3 H221708 2.303 1.081 1.879 -2.5579 0.4359 3.0605 21712TIP3 OH221709 3.866 4.379 4.060 -0.0494 -0.1562 -0.1456 21712TIP3 H121710 3.894 4.289 4.048 -0.0505 -0.3904 1.3658 21712TIP3 H221711 3.847 4.386 4.154 1.0590 1.7154 0.0032 21713TIP3 OH221712 11.244 6.990 4.123 0.5492 -0.0221 -0.2706 21713TIP3 H121713 11.169 7.010 4.179 -0.3750 -0.2735 -1.3937 21713TIP3 H221714 11.246 6.894 4.120 -0.8179 -0.0372 -2.4572 21714TIP3 OH221715 3.643 11.611 2.584 0.7116 -0.3261 0.1236 21714TIP3 H121716 3.732 11.616 2.549 1.4875 1.1639 2.1093 21714TIP3 H221717 3.654 11.574 2.672 -0.7351 -0.7739 0.1408 21715TIP3 OH221718 7.590 10.967 11.682 0.1020 -0.0398 0.5956 21715TIP3 H121719 7.680 10.936 11.675 0.2697 0.6321 -0.5427 21715TIP3 H221720 7.579 11.027 11.608 -0.9097 0.8345 1.4078 21716TIP3 OH221721 8.601 8.548 4.470 -0.3439 0.5767 0.1989 21716TIP3 H121722 8.591 8.599 4.550 -1.2793 0.4410 0.1843 21716TIP3 H221723 8.539 8.588 4.409 0.9426 1.2036 -0.7383 21717TIP3 OH221724 2.186 5.547 12.531 -0.3526 0.2750 0.5269 21717TIP3 H121725 2.097 5.514 12.548 0.5660 -1.9991 1.3334 21717TIP3 H221726 2.243 5.474 12.554 1.6833 1.1364 -1.4360 21718TIP3 OH221727 5.130 9.995 2.062 -0.4537 -0.0385 -0.8201 21718TIP3 H121728 5.144 10.019 2.154 -1.5320 0.2255 -0.7154 21718TIP3 H221729 5.210 10.024 2.018 -0.5227 1.1635 -0.2074 21719TIP3 OH221730 9.341 8.659 13.445 -0.1517 0.0255 0.0282 21719TIP3 H121731 9.373 8.724 13.507 0.5507 -0.3835 0.1031 21719TIP3 H221732 9.290 8.598 13.498 1.4218 -0.9924 0.4369 21720TIP3 OH221733 7.365 6.479 4.400 -0.0042 0.3100 0.0013 21720TIP3 H121734 7.321 6.401 4.366 -1.5184 1.3457 -0.5191 21720TIP3 H221735 7.414 6.448 4.476 -0.2090 -1.2192 -0.4590 21721TIP3 OH221736 4.383 6.657 1.394 -0.7897 -0.0474 0.2279 21721TIP3 H121737 4.462 6.681 1.344 -0.4181 0.7249 1.1606 21721TIP3 H221738 4.330 6.607 1.332 -2.1319 3.9842 -2.3087 21722TIP3 OH221739 2.850 4.671 13.229 0.1735 -0.3599 0.2794 21722TIP3 H121740 2.929 4.674 13.284 0.1512 1.2950 0.2765 21722TIP3 H221741 2.788 4.619 13.280 0.4654 0.3684 1.4449 21723TIP3 OH221742 8.268 0.514 9.946 -0.0750 0.1311 -0.3011 21723TIP3 H121743 8.201 0.514 10.014 -0.1848 2.2401 -0.3242 21723TIP3 H221744 8.237 0.451 9.881 -1.9634 0.9267 -0.2249 21724TIP3 OH221745 5.602 1.609 9.699 0.3374 0.3361 -0.4587 21724TIP3 H121746 5.538 1.677 9.720 0.8252 0.5823 0.2452 21724TIP3 H221747 5.679 1.630 9.751 1.0732 0.1411 -1.4253 21725TIP3 OH221748 9.667 2.983 1.913 -0.1216 -0.9331 0.6320 21725TIP3 H121749 9.711 2.957 1.832 0.4720 -0.2907 0.7471 21725TIP3 H221750 9.738 3.007 1.973 -0.5481 -1.4866 1.3821 21726TIP3 OH221751 1.107 0.244 1.662 0.4524 0.1933 0.3286 21726TIP3 H121752 1.120 0.335 1.687 0.9097 0.1346 0.3183 21726TIP3 H221753 1.101 0.196 1.744 0.5396 0.1894 0.3327 21727TIP3 OH221754 2.314 9.291 10.685 -0.2247 0.1107 -0.5976 21727TIP3 H121755 2.385 9.250 10.635 0.7202 0.0388 0.7590 21727TIP3 H221756 2.295 9.229 10.756 1.0169 1.8030 1.3066 21728TIP3 OH221757 3.970 1.961 11.084 -0.5159 0.4993 -0.0993 21728TIP3 H121758 3.975 2.053 11.060 1.8344 0.1054 -1.5023 21728TIP3 H221759 4.004 1.915 11.007 -0.9529 -1.4910 0.8417 21729TIP3 OH221760 10.533 11.360 0.705 -0.0459 -0.0770 -0.4448 21729TIP3 H121761 10.610 11.417 0.696 2.0373 -2.8140 -1.3947 21729TIP3 H221762 10.498 11.353 0.616 1.4920 -2.3871 -0.9764 21730TIP3 OH221763 6.338 3.681 3.761 -0.4785 0.0586 -0.5494 21730TIP3 H121764 6.247 3.655 3.744 -1.0336 0.2725 1.7113 21730TIP3 H221765 6.371 3.615 3.821 0.5537 0.5320 -0.5757 21731TIP3 OH221766 9.354 11.104 3.800 0.0389 0.2067 -0.4048 21731TIP3 H121767 9.436 11.118 3.846 -0.2709 1.4019 -0.1830 21731TIP3 H221768 9.297 11.061 3.865 0.0571 0.6088 -0.1180 21732TIP3 OH221769 1.008 4.579 13.352 0.1280 -0.2714 0.0029 21732TIP3 H121770 0.957 4.499 13.360 1.1511 -1.0482 -0.9969 21732TIP3 H221771 1.097 4.550 13.331 -0.2174 1.0819 -4.4825 21733TIP3 OH221772 4.562 9.794 11.685 0.8348 -0.4826 0.4846 21733TIP3 H121773 4.475 9.814 11.650 0.9136 -2.8813 -1.3902 21733TIP3 H221774 4.547 9.773 11.777 -0.4689 -0.1977 0.3586 21734TIP3 OH221775 10.841 7.379 2.458 -0.6085 -0.5469 0.1632 21734TIP3 H121776 10.817 7.291 2.429 1.3581 -1.1786 0.2951 21734TIP3 H221777 10.937 7.380 2.453 -0.5811 1.5174 0.3888 21735TIP3 OH221778 8.950 4.315 11.934 0.2605 -0.1296 -0.1236 21735TIP3 H121779 8.947 4.409 11.954 2.0606 0.2495 -1.3546 21735TIP3 H221780 8.906 4.307 11.849 -1.7141 -0.7539 0.9113 21736TIP3 OH221781 3.100 4.852 3.236 0.0286 -0.0709 -0.2230 21736TIP3 H121782 3.173 4.873 3.295 -0.3734 -0.9047 0.6078 21736TIP3 H221783 3.094 4.927 3.178 1.3414 0.1591 -0.0983 21737TIP3 OH221784 6.551 11.104 1.789 -0.2908 0.1170 -0.1382 21737TIP3 H121785 6.567 11.017 1.825 4.0109 0.6922 -0.1810 21737TIP3 H221786 6.480 11.092 1.726 0.1614 -3.3682 -0.1462 21738TIP3 OH221787 5.195 0.172 1.041 0.1437 -0.7551 -0.0934 21738TIP3 H121788 5.129 0.146 1.105 1.4047 -1.1529 1.0998 21738TIP3 H221789 5.239 0.248 1.080 0.5376 -0.6250 -0.7587 21739TIP3 OH221790 0.066 11.275 3.178 -0.3561 0.0617 -0.2437 21739TIP3 H121791 0.065 11.346 3.114 -2.6540 0.3108 -0.0108 21739TIP3 H221792 0.051 11.196 3.126 1.2324 -0.1729 -0.3855 21740TIP3 OH221793 4.795 6.907 11.227 0.2876 0.1666 -0.5032 21740TIP3 H121794 4.749 6.851 11.290 -0.6330 0.5873 -0.7850 21740TIP3 H221795 4.884 6.913 11.261 -0.4338 1.2294 1.3337 21741TIP3 OH221796 10.658 10.000 10.379 0.0072 0.6244 -0.7044 21741TIP3 H121797 10.579 10.013 10.432 0.1398 0.3255 -0.4318 21741TIP3 H221798 10.730 10.014 10.440 0.1605 -0.8489 -0.5149 21742TIP3 OH221799 8.865 2.416 9.845 -0.3492 -0.2743 0.2097 21742TIP3 H121800 8.842 2.455 9.760 0.5189 0.9534 0.5182 21742TIP3 H221801 8.946 2.368 9.828 0.9311 1.5942 0.7217 21743TIP3 OH221802 9.110 4.293 1.270 0.3820 -0.3801 0.3985 21743TIP3 H121803 9.038 4.297 1.207 -1.4671 -1.5378 2.3042 21743TIP3 H221804 9.138 4.202 1.268 0.5807 -0.3347 0.9379 21744TIP3 OH221805 1.854 8.479 11.920 0.3435 0.3776 0.2986 21744TIP3 H121806 1.783 8.423 11.889 -0.9959 2.3606 -0.3644 21744TIP3 H221807 1.832 8.497 12.012 0.9510 -0.3781 0.6121 21745TIP3 OH221808 8.222 10.972 1.553 -0.2006 0.1650 0.5138 21745TIP3 H121809 8.289 11.037 1.573 -1.7813 2.0394 0.1283 21745TIP3 H221810 8.270 10.900 1.513 1.7551 0.6746 1.8004 21746TIP3 OH221811 5.338 0.685 2.718 -0.2692 0.2408 0.2493 21746TIP3 H121812 5.410 0.747 2.714 1.1128 -1.3453 -2.2923 21746TIP3 H221813 5.291 0.698 2.635 -1.3101 -0.5912 0.6830 21747TIP3 OH221814 4.323 0.214 3.407 -0.0757 -0.8440 0.1286 21747TIP3 H121815 4.240 0.261 3.403 1.8204 2.7754 -0.3294 21747TIP3 H221816 4.332 0.175 3.320 -1.0843 -1.0248 0.0849 21748TIP3 OH221817 3.884 8.195 0.773 -0.3409 -0.5241 -0.2080 21748TIP3 H121818 3.842 8.264 0.722 -1.6266 -1.0259 0.1241 21748TIP3 H221819 3.972 8.228 0.791 -1.0840 1.2703 0.3748 21749TIP3 OH221820 3.345 5.762 0.071 0.2542 0.0367 0.2833 21749TIP3 H121821 3.408 5.823 0.110 -0.4047 0.7447 0.2735 21749TIP3 H221822 3.301 5.814 0.003 2.3294 -1.5217 -2.4532 21750TIP3 OH221823 10.289 10.127 9.158 -0.6763 0.0925 -0.0320 21750TIP3 H121824 10.215 10.083 9.199 -1.3506 0.9141 -0.3454 21750TIP3 H221825 10.310 10.199 9.217 0.7723 -0.9141 0.7550 21751TIP3 OH221826 3.882 8.394 1.116 0.2540 -0.5778 0.2455 21751TIP3 H121827 3.801 8.412 1.069 1.7427 -0.5754 -2.4956 21751TIP3 H221828 3.936 8.471 1.101 0.8553 -0.5937 2.0067 21752TIP3 OH221829 6.105 8.478 12.776 -0.7531 -0.4627 -0.0332 21752TIP3 H121830 6.113 8.433 12.860 -0.2634 3.2671 2.1659 21752TIP3 H221831 6.191 8.517 12.762 -1.4625 0.7940 -1.0990 21753TIP3 OH221832 2.173 9.547 2.834 -0.2942 -0.2639 0.2630 21753TIP3 H121833 2.235 9.620 2.826 -1.1164 0.3793 -0.4337 21753TIP3 H221834 2.226 9.474 2.867 0.0734 1.3018 3.5090 21754TIP3 OH221835 6.001 10.459 10.888 0.0520 0.5073 -0.3706 21754TIP3 H121836 5.987 10.370 10.921 -1.0073 0.7415 -0.1290 21754TIP3 H221837 6.038 10.506 10.963 1.5588 0.0530 -0.7922 21755TIP3 OH221838 11.065 7.226 12.611 0.2722 0.0774 -0.1647 21755TIP3 H121839 11.038 7.286 12.681 0.0046 0.1718 -0.3484 21755TIP3 H221840 11.155 7.252 12.591 -0.0020 0.7305 -0.5722 21756TIP3 OH221841 8.634 6.211 3.251 0.0256 0.3449 -0.6284 21756TIP3 H121842 8.570 6.141 3.264 0.3964 0.3968 2.0382 21756TIP3 H221843 8.595 6.267 3.183 -1.0798 -1.4628 -1.5734 21757TIP3 OH221844 6.688 4.354 11.256 0.7091 0.2333 -0.0821 21757TIP3 H121845 6.707 4.392 11.341 -0.8120 0.0165 0.3743 21757TIP3 H221846 6.774 4.328 11.222 1.1709 -2.2222 2.5867 21758TIP3 OH221847 3.324 8.410 11.036 -0.2052 0.0350 0.1708 21758TIP3 H121848 3.406 8.428 10.991 0.4934 -2.1286 0.4663 21758TIP3 H221849 3.266 8.482 11.011 0.5920 -0.3033 -3.0510 21759TIP3 OH221850 6.087 7.370 13.499 -0.5489 0.4272 -0.3928 21759TIP3 H121851 6.178 7.386 13.473 -0.8600 1.0542 -1.1360 21759TIP3 H221852 6.064 7.445 13.553 -0.7028 0.4027 -0.4225 21760TIP3 OH221853 3.388 0.142 0.930 0.1386 1.0431 0.3020 21760TIP3 H121854 3.404 0.061 0.882 -1.9230 1.5526 -1.4170 21760TIP3 H221855 3.434 0.209 0.878 -0.7606 1.3764 -0.0802 21761TIP3 OH221856 9.973 2.492 3.212 0.7607 -0.3188 -0.5070 21761TIP3 H121857 9.903 2.460 3.155 0.2149 -0.0599 0.0081 21761TIP3 H221858 10.051 2.444 3.183 -0.1881 -2.9183 0.8803 21762TIP3 OH221859 2.711 7.546 3.395 -0.6185 0.6210 0.3997 21762TIP3 H121860 2.738 7.614 3.333 1.4777 0.1055 0.6907 21762TIP3 H221861 2.717 7.587 3.481 -0.6809 0.4664 0.4786 21763TIP3 OH221862 2.153 8.180 2.838 -0.5268 -0.1318 -0.2795 21763TIP3 H121863 2.115 8.243 2.899 0.1445 1.0711 -1.0537 21763TIP3 H221864 2.231 8.224 2.804 0.1335 -1.5027 -0.6515 21764TIP3 OH221865 8.715 3.071 1.095 0.1990 -0.0436 0.3043 21764TIP3 H121866 8.727 3.125 1.016 3.0438 0.0870 0.7125 21764TIP3 H221867 8.653 3.120 1.148 -0.5152 0.6962 -1.1494 21765TIP3 OH221868 5.971 5.807 9.099 -0.4701 -0.4248 -0.4424 21765TIP3 H121869 5.940 5.790 9.188 0.2091 0.5042 -0.0069 21765TIP3 H221870 6.054 5.758 9.093 -1.4420 -2.0608 -1.2491 21766TIP3 OH221871 9.657 0.445 1.948 0.1998 -0.6042 -0.0369 21766TIP3 H121872 9.586 0.494 1.905 -0.8960 -1.1081 1.1474 21766TIP3 H221873 9.710 0.513 1.989 -1.3136 -0.3385 1.6002 21767TIP3 OH221874 6.217 10.907 10.973 0.2655 -0.0938 -0.3341 21767TIP3 H121875 6.291 10.964 10.951 -0.0210 -0.3724 -2.1367 21767TIP3 H221876 6.247 10.858 11.049 0.6667 2.1536 1.0534 21768TIP3 OH221877 2.346 3.908 3.779 0.5444 -0.2559 -0.0745 21768TIP3 H121878 2.270 3.889 3.724 0.6428 0.1444 -0.3526 21768TIP3 H221879 2.416 3.854 3.742 0.2281 -1.1655 0.6166 21769TIP3 OH221880 11.355 1.838 10.632 -0.0845 -0.0019 0.0353 21769TIP3 H121881 11.436 1.833 10.683 0.7384 -1.3266 -1.3015 21769TIP3 H221882 11.299 1.898 10.681 1.8827 1.3505 0.7589 21770TIP3 OH221883 11.355 3.336 1.796 -0.3042 -0.0388 0.4930 21770TIP3 H121884 11.360 3.257 1.849 -0.0566 -0.2980 0.0897 21770TIP3 H221885 11.268 3.333 1.756 -0.7795 0.5345 1.4556 21771TIP3 OH221886 11.357 7.109 1.350 -0.3125 -0.1329 -0.3084 21771TIP3 H121887 11.332 7.107 1.443 1.9786 0.6811 0.3761 21771TIP3 H221888 11.352 7.201 1.326 -1.1085 -0.3685 -1.0852 21772TIP3 OH221889 9.539 4.403 13.299 0.4537 -0.5918 -0.0663 21772TIP3 H121890 9.464 4.446 13.258 0.7780 -0.5710 -0.6363 21772TIP3 H221891 9.615 4.449 13.264 0.6960 0.4768 1.7258 21773TIP3 OH221892 11.525 0.168 1.330 -0.0103 0.0475 -0.1425 21773TIP3 H121893 11.500 0.169 1.422 -1.6073 -1.4429 -0.4875 21773TIP3 H221894 11.546 0.259 1.310 1.5693 0.2160 1.9535 21774TIP3 OH221895 9.131 7.247 10.791 -0.4993 0.3361 -0.5199 21774TIP3 H121896 9.099 7.335 10.772 0.5549 1.3657 2.0531 21774TIP3 H221897 9.055 7.200 10.824 -0.2235 1.8115 2.5709 21775TIP3 OH221898 6.443 10.653 1.667 0.8094 0.1957 0.8080 21775TIP3 H121899 6.465 10.709 1.593 1.4417 -0.4801 0.4776 21775TIP3 H221900 6.510 10.673 1.733 0.9802 -0.0934 0.7253 21776TIP3 OH221901 0.782 1.240 13.294 0.4853 0.2235 -0.3093 21776TIP3 H121902 0.738 1.206 13.217 -1.8676 2.7317 -0.2428 21776TIP3 H221903 0.790 1.334 13.277 -1.2673 1.1040 2.9128 21777TIP3 OH221904 10.745 3.210 2.447 0.3929 0.4168 0.3493 21777TIP3 H121905 10.812 3.278 2.444 -0.3841 1.1807 0.0043 21777TIP3 H221906 10.735 3.190 2.540 -1.6329 3.1056 0.8489 21778TIP3 OH221907 6.599 7.131 1.326 -0.0455 -0.2678 -0.4875 21778TIP3 H121908 6.618 7.160 1.237 1.2551 1.9971 0.4581 21778TIP3 H221909 6.685 7.111 1.364 -0.3568 0.9611 0.9357 21779TIP3 OH221910 10.121 6.975 3.357 -0.6743 0.0794 0.6708 21779TIP3 H121911 10.134 6.885 3.326 -1.3381 0.1666 0.1144 21779TIP3 H221912 10.208 7.004 3.383 0.2816 0.5454 -2.5931 21780TIP3 OH221913 5.111 1.021 4.206 0.4609 -0.3922 -0.6422 21780TIP3 H121914 5.186 1.004 4.149 1.2183 0.9839 -0.0921 21780TIP3 H221915 5.139 1.093 4.262 -1.6050 0.8005 -1.0451 21781TIP3 OH221916 1.150 9.832 4.038 0.1199 -0.3553 0.3545 21781TIP3 H121917 1.243 9.852 4.047 -0.0906 1.5244 -1.0602 21781TIP3 H221918 1.148 9.753 3.984 0.9371 0.9092 -1.6751 21782TIP3 OH221919 3.314 5.664 2.981 0.5592 0.0769 -0.1180 21782TIP3 H121920 3.229 5.620 2.975 0.2064 0.7278 0.0124 21782TIP3 H221921 3.337 5.685 2.891 0.2356 0.5453 -0.0926 21783TIP3 OH221922 3.365 3.906 0.957 0.1053 -0.2396 -0.5142 21783TIP3 H121923 3.353 3.909 1.052 2.5007 -0.7189 -0.1386 21783TIP3 H221924 3.368 3.813 0.936 2.7237 -0.2235 -0.5253 21784TIP3 OH221925 8.352 10.739 1.508 -0.4534 -0.2916 0.0822 21784TIP3 H121926 8.289 10.744 1.580 -0.0246 -0.2706 0.4594 21784TIP3 H221927 8.400 10.657 1.524 -0.0280 -0.0427 0.1000 21785TIP3 OH221928 7.944 10.974 1.630 -0.4328 -0.0013 0.1378 21785TIP3 H121929 7.904 10.893 1.599 1.1495 -0.5235 -0.6280 21785TIP3 H221930 8.038 10.963 1.613 0.1443 0.9663 2.2802 21786TIP3 OH221931 9.744 0.462 0.717 0.0419 -0.3027 -0.6751 21786TIP3 H121932 9.816 0.475 0.779 -0.6344 -0.8087 0.2541 21786TIP3 H221933 9.785 0.465 0.631 1.2228 -0.8913 -0.1558 21787TIP3 OH221934 5.800 5.001 1.368 -0.6596 -0.2123 0.2420 21787TIP3 H121935 5.781 5.094 1.375 -0.5986 -0.1875 0.0926 21787TIP3 H221936 5.802 4.969 1.458 0.8410 0.2340 0.3787 21788TIP3 OH221937 8.174 3.587 4.190 0.1528 -0.0623 0.1474 21788TIP3 H121938 8.137 3.567 4.276 1.2286 -0.9052 0.4383 21788TIP3 H221939 8.264 3.554 4.195 1.2528 2.6303 -0.2160 21789TIP3 OH221940 6.242 4.291 4.958 -0.1106 -0.2616 -0.3885 21789TIP3 H121941 6.300 4.215 4.949 2.7586 1.7698 -0.0935 21789TIP3 H221942 6.257 4.322 5.047 -0.1623 1.4729 -0.9602 21790TIP3 OH221943 10.838 11.135 1.058 -0.0332 -0.0311 0.0427 21790TIP3 H121944 10.933 11.136 1.054 -0.0257 -1.9156 -1.3657 21790TIP3 H221945 10.818 11.059 1.112 -0.7695 0.9923 1.2723 21791TIP3 OH221946 11.130 3.642 1.114 -0.2621 -0.0014 0.1622 21791TIP3 H121947 11.066 3.662 1.045 -0.3036 -1.6043 -0.3114 21791TIP3 H221948 11.215 3.653 1.072 -0.2864 -2.1708 -0.5863 21792TIP3 OH221949 8.983 11.525 4.972 -0.0156 0.6377 0.3633 21792TIP3 H121950 8.974 11.510 4.878 0.2630 -1.6522 0.6506 21792TIP3 H221951 9.078 11.522 4.987 -0.1507 -1.5905 1.0383 21793TIP3 OH221952 3.892 6.046 0.270 -0.3975 0.0598 0.3184 21793TIP3 H121953 3.893 6.140 0.255 -0.8600 0.2311 1.2541 21793TIP3 H221954 3.981 6.017 0.249 -0.6317 0.4576 -1.3132 21794TIP3 OH221955 4.827 1.880 9.797 -0.1214 -0.0573 -0.6780 21794TIP3 H121956 4.748 1.934 9.791 0.2590 0.4416 -1.2752 21794TIP3 H221957 4.884 1.927 9.857 0.2740 0.2884 -1.3203 21795TIP3 OH221958 6.457 1.059 3.722 -0.0189 0.1145 0.1136 21795TIP3 H121959 6.362 1.048 3.710 0.5186 -2.6078 -3.2287 21795TIP3 H221960 6.478 1.139 3.675 -0.4568 -0.3105 -0.8343 21796TIP3 OH221961 8.541 1.349 1.401 0.4483 -0.0050 -0.0287 21796TIP3 H121962 8.450 1.378 1.391 0.9913 1.9184 0.1718 21796TIP3 H221963 8.546 1.268 1.350 -1.2826 0.0443 -0.3437 21797TIP3 OH221964 3.496 11.171 10.263 0.7064 0.0477 0.5680 21797TIP3 H121965 3.427 11.108 10.244 0.1819 0.9003 -0.4906 21797TIP3 H221966 3.576 11.131 10.230 0.5839 -0.5743 1.0146 21798TIP3 OH221967 7.030 1.044 11.495 -0.3203 0.2224 -0.3158 21798TIP3 H121968 7.040 1.033 11.590 -0.2914 -0.5769 -0.4074 21798TIP3 H221969 6.948 1.093 11.485 -1.2371 -1.1601 0.0709 21799TIP3 OH221970 2.170 3.036 9.891 0.5159 -0.2561 -0.3339 21799TIP3 H121971 2.106 2.966 9.880 -0.2853 0.5007 -0.6362 21799TIP3 H221972 2.210 3.019 9.976 1.8933 -2.3031 -1.3146 21800TIP3 OH221973 3.838 4.721 12.862 0.0035 0.0256 -0.4396 21800TIP3 H121974 3.853 4.645 12.919 -2.1959 -0.4103 -0.3528 21800TIP3 H221975 3.776 4.776 12.910 -0.8262 0.3350 -1.8044 21801TIP3 OH221976 1.089 9.113 8.979 0.4810 0.4928 -0.0035 21801TIP3 H121977 0.997 9.118 9.005 0.0716 0.9414 -1.4309 21801TIP3 H221978 1.089 9.052 8.905 1.1048 1.4784 -0.8530 21802TIP3 OH221979 3.154 8.517 0.295 0.5265 -0.2480 -0.5839 21802TIP3 H121980 3.228 8.564 0.259 2.1067 -0.6300 1.9168 21802TIP3 H221981 3.107 8.582 0.348 0.9336 -0.7113 0.3774 21803TIP3 OH221982 3.526 5.487 4.457 0.1030 -0.2278 -0.4487 21803TIP3 H121983 3.620 5.505 4.455 0.4813 -2.0246 -3.3449 21803TIP3 H221984 3.518 5.405 4.505 -0.3515 1.1768 2.0413 21804TIP3 OH221985 1.946 9.220 2.911 -0.0435 -0.6271 -0.6150 21804TIP3 H121986 2.034 9.234 2.946 -0.5437 0.7639 0.1907 21804TIP3 H221987 1.945 9.268 2.828 -0.4787 0.7297 0.1315 21805TIP3 OH221988 2.028 2.796 9.957 0.7165 0.4221 -0.1642 21805TIP3 H121989 2.107 2.755 9.992 1.7139 2.6546 0.4087 21805TIP3 H221990 1.957 2.766 10.014 1.9271 2.0305 2.3965 21806TIP3 OH221991 7.549 7.044 1.193 0.1867 -0.2777 0.6959 21806TIP3 H121992 7.543 6.958 1.152 0.6662 0.1942 -0.4020 21806TIP3 H221993 7.607 7.031 1.268 -0.0856 -0.9900 0.7954 21807TIP3 OH221994 9.480 2.693 2.039 0.2836 0.4370 -0.2026 21807TIP3 H121995 9.401 2.649 2.009 -0.2151 0.8630 0.4318 21807TIP3 H221996 9.447 2.771 2.086 1.0875 0.7951 -0.2159 21808TIP3 OH221997 8.917 10.259 10.259 0.0218 -0.1434 0.0875 21808TIP3 H121998 8.920 10.166 10.240 -2.1360 -0.1825 -0.3430 21808TIP3 H221999 8.896 10.300 10.175 0.3876 0.6718 0.3803 21809TIP3 OH222000 7.356 6.033 1.855 0.3085 0.5448 -0.0822 21809TIP3 H122001 7.338 5.990 1.771 1.1997 -0.4318 0.2152 21809TIP3 H222002 7.270 6.062 1.885 -0.2964 -0.7802 -0.4427 21810TIP3 OH222003 5.310 8.932 0.382 -0.0562 0.1258 0.1594 21810TIP3 H122004 5.255 8.955 0.457 0.4007 -1.6072 1.0844 21810TIP3 H222005 5.361 9.011 0.365 -0.1028 0.5512 1.7733 21811TIP3 OH222006 3.379 3.326 1.762 -0.2024 0.5409 0.1898 21811TIP3 H122007 3.371 3.377 1.842 -0.1221 -0.9306 1.1811 21811TIP3 H222008 3.352 3.238 1.788 0.2823 -0.0656 -1.2938 21812TIP3 OH222009 1.873 1.103 0.848 -0.0720 -0.2356 0.1564 21812TIP3 H122010 1.896 1.193 0.872 -0.4233 -0.5080 1.6320 21812TIP3 H222011 1.780 1.096 0.870 0.0568 -1.0825 0.4547 21813TIP3 OH222012 7.361 2.520 0.413 -0.0549 0.1128 -0.1141 21813TIP3 H122013 7.300 2.484 0.349 1.4485 -1.5975 -0.6579 21813TIP3 H222014 7.348 2.615 0.408 -0.1651 0.0264 -2.7754 21814TIP3 OH222015 1.457 7.631 4.237 0.7087 -0.4433 0.3872 21814TIP3 H122016 1.362 7.643 4.241 0.6218 -1.1507 0.5630 21814TIP3 H222017 1.477 7.571 4.309 1.1229 -1.2668 -0.3869 21815TIP3 OH222018 1.583 2.444 10.769 -0.0060 0.6233 -0.8352 21815TIP3 H122019 1.625 2.528 10.787 -0.0026 0.6213 -0.8336 21815TIP3 H222020 1.648 2.395 10.719 0.1343 0.4843 -0.5196 21816TIP3 OH222021 7.512 4.539 9.726 0.8195 -0.1091 0.6554 21816TIP3 H122022 7.574 4.590 9.673 -2.1427 2.4737 -0.6708 21816TIP3 H222023 7.470 4.604 9.783 0.1052 -1.9253 2.2915 21817TIP3 OH222024 8.302 7.737 13.508 -0.1267 -0.7748 0.9056 21817TIP3 H122025 8.383 7.688 13.492 -0.6906 -1.8018 1.1083 21817TIP3 H222026 8.233 7.671 13.508 -0.6039 -0.4285 3.9632 21818TIP3 OH222027 6.390 1.649 12.106 0.2603 -0.2149 -0.1898 21818TIP3 H122028 6.324 1.591 12.144 0.5514 0.0998 0.8383 21818TIP3 H222029 6.393 1.625 12.013 -0.6771 -0.8177 -0.0778 21819TIP3 OH222030 8.294 4.712 3.422 0.4963 -0.3008 -0.1589 21819TIP3 H122031 8.339 4.736 3.341 -0.2604 0.4508 -0.3747 21819TIP3 H222032 8.363 4.708 3.488 0.7565 1.8585 -0.2510 21820TIP3 OH222033 9.539 0.121 0.050 -0.1954 -0.1165 0.2087 21820TIP3 H122034 9.551 0.138 -0.043 -1.1085 -0.1558 0.0810 21820TIP3 H222035 9.499 0.200 0.085 -0.1951 -0.2410 0.4963 21821TIP3 OH222036 5.983 6.232 1.205 -0.1279 0.3122 -0.1877 21821TIP3 H122037 6.048 6.220 1.135 0.0762 -0.5939 0.1380 21821TIP3 H222038 6.026 6.289 1.268 0.4214 -0.4286 0.1101 21822TIP3 OH222039 6.368 6.863 0.142 0.5656 0.2042 0.2293 21822TIP3 H122040 6.347 6.937 0.199 -1.1234 0.1551 -0.2991 21822TIP3 H222041 6.303 6.796 0.165 -1.1316 0.6978 -2.7106 21823TIP3 OH222042 2.701 7.621 1.086 0.2645 -0.0545 -0.2250 21823TIP3 H122043 2.720 7.572 1.006 0.6250 -0.4503 0.1017 21823TIP3 H222044 2.710 7.557 1.156 -1.9870 -0.2181 -0.0173 21824TIP3 OH222045 8.195 9.665 8.988 0.1928 0.1771 0.1286 21824TIP3 H122046 8.133 9.624 9.049 0.0019 0.2587 -0.0104 21824TIP3 H222047 8.174 9.626 8.903 1.2348 -0.8147 0.3109 21825TIP3 OH222048 3.319 4.522 12.485 0.2355 -0.5572 0.1993 21825TIP3 H122049 3.291 4.431 12.482 0.3091 -0.7010 2.1441 21825TIP3 H222050 3.397 4.525 12.430 -0.2745 -1.4487 -0.6083 21826TIP3 OH222051 1.257 6.721 0.922 -0.6903 0.5489 -0.0774 21826TIP3 H122052 1.260 6.801 0.869 -0.9653 0.7294 0.1733 21826TIP3 H222053 1.211 6.747 1.002 -0.5059 0.2151 0.1403 21827TIP3 OH222054 6.613 6.888 13.024 -0.0931 0.0237 0.3940 21827TIP3 H122055 6.675 6.820 13.052 -0.6150 -0.8025 -0.3993 21827TIP3 H222056 6.571 6.917 13.105 -0.6039 -1.3595 0.6492 21828TIP3 OH222057 9.322 7.348 1.440 -0.0896 -0.1871 -0.1882 21828TIP3 H122058 9.365 7.426 1.405 1.7770 -0.9604 0.2379 21828TIP3 H222059 9.257 7.324 1.374 2.0048 -0.5156 -2.2783 21829TIP3 OH222060 0.265 4.156 0.117 0.0042 0.0175 0.2402 21829TIP3 H122061 0.342 4.204 0.148 0.0473 -1.6660 3.1607 21829TIP3 H222062 0.194 4.184 0.175 -1.0798 -0.0720 -0.9987 21830TIP3 OH222063 10.333 9.295 13.294 0.6582 -0.3482 -0.1680 21830TIP3 H122064 10.339 9.214 13.245 -0.3162 -0.6379 0.1642 21830TIP3 H222065 10.360 9.272 13.383 0.7411 -0.2303 -0.1626 21831TIP3 OH222066 6.308 10.415 4.850 0.5227 0.5187 0.5898 21831TIP3 H122067 6.389 10.377 4.885 -0.5245 -1.3569 1.1477 21831TIP3 H222068 6.249 10.340 4.839 -1.2280 1.8416 0.4363 21832TIP3 OH222069 5.783 9.823 9.862 -0.0985 0.0532 0.0497 21832TIP3 H122070 5.830 9.769 9.799 0.5678 1.1701 -0.4302 21832TIP3 H222071 5.717 9.764 9.899 -0.1149 -0.7835 -1.2536 21833TIP3 OH222072 10.370 10.016 2.477 0.0183 -0.1008 0.3225 21833TIP3 H122073 10.321 10.004 2.396 -1.7429 -1.4679 1.5057 21833TIP3 H222074 10.433 10.086 2.458 -2.5236 1.9294 -1.2436 21834TIP3 OH222075 6.111 4.892 11.395 0.0435 -0.1778 -0.2222 21834TIP3 H122076 6.028 4.916 11.355 -0.1132 -2.2254 -1.2926 21834TIP3 H222077 6.174 4.956 11.361 -0.6454 -0.1243 -1.4501 21835TIP3 OH222078 1.252 6.081 13.260 0.0228 -0.1428 -1.0287 21835TIP3 H122079 1.314 6.010 13.240 -0.4714 -0.6428 -0.8009 21835TIP3 H222080 1.177 6.037 13.300 0.0477 0.5968 -0.1439 21836TIP3 OH222081 9.106 3.820 8.995 0.1113 0.4317 -0.0871 21836TIP3 H122082 9.063 3.799 8.913 -0.1767 1.2696 -0.1625 21836TIP3 H222083 9.199 3.805 8.978 0.0123 0.1911 -0.4287 21837TIP3 OH222084 7.406 11.178 0.243 0.3217 0.3448 0.0218 21837TIP3 H122085 7.392 11.227 0.162 -0.5464 -0.7646 -0.5256 21837TIP3 H222086 7.418 11.245 0.310 2.4848 1.3061 -1.2221 21838TIP3 OH222087 10.361 1.864 1.233 -0.2733 -0.2260 -0.1513 21838TIP3 H122088 10.341 1.958 1.234 1.6927 0.2327 1.4816 21838TIP3 H222089 10.443 1.858 1.185 -0.9168 -1.2850 -1.1757 21839TIP3 OH222090 6.501 4.792 2.874 -0.1143 0.1447 0.0408 21839TIP3 H122091 6.549 4.709 2.868 -0.3438 -0.3160 2.9942 21839TIP3 H222092 6.569 4.859 2.868 0.3896 -0.3525 0.0987 21840TIP3 OH222093 11.404 10.066 11.896 -0.6819 -0.1375 0.8912 21840TIP3 H122094 11.442 10.143 11.937 3.4731 -1.8627 0.7178 21840TIP3 H222095 11.435 10.069 11.805 -4.2011 0.1521 -0.4697 21841TIP3 OH222096 10.613 6.955 10.881 0.3964 0.5735 0.1534 21841TIP3 H122097 10.522 6.942 10.857 0.4467 0.4682 0.0215 21841TIP3 H222098 10.663 6.898 10.822 0.5706 0.8918 -0.0092 21842TIP3 OH222099 0.919 6.109 12.346 -0.0626 0.7041 0.1863 21842TIP3 H122100 0.865 6.103 12.267 -0.8308 -1.8998 0.7974 21842TIP3 H222101 0.859 6.084 12.417 1.5699 -1.1142 1.0254 21843TIP3 OH222102 11.354 4.195 13.407 0.3412 0.3378 0.4568 21843TIP3 H122103 11.268 4.181 13.447 0.6122 -0.4010 0.7990 21843TIP3 H222104 11.367 4.120 13.349 0.7274 0.4820 0.3514 21844TIP3 OH222105 0.584 10.405 11.855 0.5786 -0.3194 -0.2230 21844TIP3 H122106 0.503 10.422 11.807 -0.3752 0.0992 1.4611 21844TIP3 H222107 0.557 10.351 11.929 1.6348 0.7945 1.0082 21845TIP3 OH222108 3.663 4.723 13.219 -0.0482 -0.1445 -0.7468 21845TIP3 H122109 3.678 4.668 13.295 -1.8702 0.4182 0.0588 21845TIP3 H222110 3.729 4.793 13.227 0.3388 -0.5621 -0.1846 21846TIP3 OH222111 1.324 6.115 8.722 -0.1621 -0.1557 0.1231 21846TIP3 H122112 1.230 6.112 8.744 -0.0727 -0.5564 0.4719 21846TIP3 H222113 1.333 6.192 8.666 -0.7087 -0.1344 0.0570 21847TIP3 OH222114 3.028 6.970 4.995 0.3382 0.0711 -0.3009 21847TIP3 H122115 3.068 6.953 5.080 -0.1453 2.4541 0.4798 21847TIP3 H222116 2.934 6.958 5.010 0.3296 -0.5447 -0.8004 21848TIP3 OH222117 6.855 8.970 13.019 -0.0872 0.2720 -0.2999 21848TIP3 H122118 6.801 8.900 12.983 0.5396 0.0342 -0.7952 21848TIP3 H222119 6.924 8.983 12.954 0.4578 0.5628 0.3267 21849TIP3 OH222120 6.705 10.741 12.713 -0.2855 1.0760 -0.4362 21849TIP3 H122121 6.741 10.780 12.793 -0.8771 -0.3558 0.5716 21849TIP3 H222122 6.756 10.662 12.699 -0.9741 0.6846 -0.7993 21850TIP3 OH222123 8.160 6.075 4.522 0.0519 0.1345 0.1065 21850TIP3 H122124 8.178 6.102 4.612 0.3435 1.8787 -0.4248 21850TIP3 H222125 8.070 6.042 4.523 0.0506 0.1561 1.0248 21851TIP3 OH222126 1.290 7.554 0.008 1.0905 -0.0576 -0.1442 21851TIP3 H122127 1.317 7.638 0.046 1.9044 -1.2502 2.0871 21851TIP3 H222128 1.363 7.495 0.027 -0.2792 -1.7484 0.0505 21852TIP3 OH222129 2.807 5.145 1.632 0.4545 -0.0797 0.0007 21852TIP3 H122130 2.718 5.179 1.640 0.0394 -1.2991 1.0020 21852TIP3 H222131 2.819 5.131 1.538 -1.5131 -2.5867 0.0054 21853TIP3 OH222132 8.744 5.854 9.462 0.5052 0.4510 -0.3523 21853TIP3 H122133 8.754 5.902 9.544 1.9325 1.1037 -0.8943 21853TIP3 H222134 8.691 5.911 9.407 0.6515 0.5846 -0.3526 21854TIP3 OH222135 6.103 10.147 5.086 0.1596 0.3498 0.2337 21854TIP3 H122136 6.186 10.149 5.037 1.4696 -0.5078 2.2984 21854TIP3 H222137 6.036 10.158 5.019 1.9515 1.8284 -1.4426 21855TIP3 OH222138 5.258 6.723 0.972 -0.3679 -0.2759 -0.7179 21855TIP3 H122139 5.268 6.679 0.887 1.3121 1.2937 -1.4139 21855TIP3 H222140 5.251 6.816 0.949 0.2309 0.1846 0.8679 21856TIP3 OH222141 4.191 4.359 3.267 0.3647 -0.0817 1.0405 21856TIP3 H122142 4.208 4.452 3.283 -0.7271 0.6727 -1.7400 21856TIP3 H222143 4.245 4.337 3.191 -2.8002 -0.4231 -1.2689 21857TIP3 OH222144 3.056 5.615 2.891 -0.2628 0.2668 -0.2258 21857TIP3 H122145 3.085 5.570 2.811 -2.0500 -0.6496 -0.4183 21857TIP3 H222146 3.032 5.702 2.862 -0.9084 -0.0631 -0.7047 21858TIP3 OH222147 9.394 5.324 2.840 0.0937 -0.1084 0.2764 21858TIP3 H122148 9.330 5.363 2.780 0.4125 -0.2887 -0.1822 21858TIP3 H222149 9.471 5.307 2.786 0.0439 -1.1581 0.5108 21859TIP3 OH222150 8.312 10.113 8.578 -0.0117 0.3095 -0.1338 21859TIP3 H122151 8.281 10.069 8.499 -0.9616 -1.3020 1.0545 21859TIP3 H222152 8.281 10.203 8.570 -1.0069 -0.1019 -1.1168 21860TIP3 OH222153 0.781 4.347 2.392 0.4964 -0.3919 -0.7776 21860TIP3 H122154 0.733 4.424 2.423 -0.4997 -0.9393 -0.8846 21860TIP3 H222155 0.739 4.325 2.309 1.7179 -0.2164 -1.4531 21861TIP3 OH222156 2.306 5.263 13.218 -0.5265 0.5314 -0.0405 21861TIP3 H122157 2.211 5.270 13.208 -0.4721 1.2575 -0.1303 21861TIP3 H222158 2.319 5.243 13.311 -0.6998 2.4214 0.4280 21862TIP3 OH222159 0.513 9.340 1.020 0.1252 -0.2842 -0.2587 21862TIP3 H122160 0.421 9.316 1.032 -0.1684 1.4337 1.6313 21862TIP3 H222161 0.562 9.262 1.047 -0.7601 -1.1400 -1.0648 21863TIP3 OH222162 11.082 5.485 8.500 -0.1756 -0.1638 0.4712 21863TIP3 H122163 11.037 5.476 8.417 -0.4047 -0.2734 0.6069 21863TIP3 H222164 11.102 5.395 8.526 -1.6803 -0.2715 1.3998 21864TIP3 OH222165 8.949 10.829 9.593 -0.0707 -0.3831 -0.0981 21864TIP3 H122166 8.860 10.819 9.627 0.2832 1.0970 1.3691 21864TIP3 H222167 8.967 10.746 9.549 -1.4239 -1.4805 1.3213 21865TIP3 OH222168 9.936 6.033 11.049 -0.4123 -0.5056 -0.5766 21865TIP3 H122169 9.867 6.012 11.112 -1.5298 2.1049 -0.8015 21865TIP3 H222170 9.892 6.086 10.982 1.8166 1.6554 -0.4958 21866TIP3 OH222171 7.575 10.910 13.360 0.2756 -0.1697 0.2520 21866TIP3 H122172 7.488 10.945 13.383 0.8390 -0.1941 2.5857 21866TIP3 H222173 7.607 10.970 13.292 -1.6251 -0.2953 -0.8411 21867TIP3 OH222174 0.282 2.724 1.816 -0.1474 -0.2764 0.1440 21867TIP3 H122175 0.189 2.714 1.798 -0.4433 1.6276 0.3171 21867TIP3 H222176 0.322 2.741 1.731 0.2181 -2.0203 -0.0571 21868TIP3 OH222177 10.130 3.577 12.187 0.2332 0.1392 -0.0875 21868TIP3 H122178 10.054 3.528 12.218 -1.5459 -0.0260 -4.1546 21868TIP3 H222179 10.168 3.521 12.119 2.3917 1.4435 -0.0354 21869TIP3 OH222180 2.604 10.195 11.666 0.6193 0.0099 0.3638 21869TIP3 H122181 2.666 10.247 11.614 0.7138 0.1504 0.6136 21869TIP3 H222182 2.557 10.143 11.602 0.7312 0.1865 0.1353 21870TIP3 OH222183 6.748 9.865 2.175 0.1379 -0.1709 -0.4220 21870TIP3 H122184 6.676 9.878 2.237 -0.9161 -2.6422 -1.0063 21870TIP3 H222185 6.823 9.842 2.230 0.0161 0.5967 0.0811 21871TIP3 OH222186 1.028 9.224 4.687 -0.2023 -0.6600 0.4434 21871TIP3 H122187 0.942 9.257 4.713 -1.5592 -2.7900 -1.0165 21871TIP3 H222188 1.091 9.286 4.726 -2.4094 1.8132 0.3122 21872TIP3 OH222189 2.519 3.801 2.626 -0.0017 0.0831 0.1175 21872TIP3 H122190 2.472 3.726 2.587 0.4818 0.3065 -0.9388 21872TIP3 H222191 2.594 3.761 2.671 -1.6204 -0.3637 2.6012 21873TIP3 OH222192 0.599 1.749 12.092 0.4437 -0.1785 -0.0337 21873TIP3 H122193 0.680 1.784 12.129 1.1306 -0.6654 -1.0362 21873TIP3 H222194 0.605 1.654 12.106 0.0354 -0.2166 -0.0981 21874TIP3 OH222195 6.086 7.525 8.978 -0.2669 -0.4577 -0.2638 21874TIP3 H122196 6.001 7.561 8.953 -0.3281 -0.3556 0.0810 21874TIP3 H222197 6.097 7.448 8.922 -0.1084 0.1250 -1.0408 21875TIP3 OH222198 2.439 9.190 12.299 -0.1665 0.0346 0.1726 21875TIP3 H122199 2.379 9.201 12.373 0.4535 -0.5846 0.7807 21875TIP3 H222200 2.520 9.158 12.338 -0.0295 -0.9300 -0.8471 21876TIP3 OH222201 8.972 0.769 12.758 0.1156 0.6582 -0.2519 21876TIP3 H122202 9.020 0.782 12.839 1.5773 0.8960 -1.1127 21876TIP3 H222203 8.997 0.682 12.728 -3.2352 -0.9995 1.3119 21877TIP3 OH222204 3.262 11.020 2.224 -0.0466 0.0913 -0.2046 21877TIP3 H122205 3.230 10.930 2.230 -0.5560 0.2298 -0.7689 21877TIP3 H222206 3.302 11.037 2.309 -0.2591 -0.5490 0.0258 21878TIP3 OH222207 1.866 4.889 10.112 -0.5471 -0.5400 0.0709 21878TIP3 H122208 1.938 4.833 10.081 0.3597 1.1206 -0.9991 21878TIP3 H222209 1.845 4.855 10.199 2.5366 -0.2655 1.0696 21879TIP3 OH222210 4.526 5.720 10.263 0.4712 0.3226 0.0362 21879TIP3 H122211 4.617 5.691 10.274 -0.1801 -2.0375 -0.3131 21879TIP3 H222212 4.483 5.695 10.344 -0.6757 -2.1898 -1.2434 21880TIP3 OH222213 2.337 3.368 13.599 -0.5356 -0.1946 -0.8635 21880TIP3 H122214 2.299 3.456 13.594 0.6870 0.3124 -1.7151 21880TIP3 H222215 2.426 3.382 13.629 -0.6025 -1.2511 -0.0936 21881TIP3 OH222216 2.682 6.770 9.135 0.4434 -0.0559 0.6284 21881TIP3 H122217 2.637 6.774 9.219 -0.0606 -0.3838 0.3852 21881TIP3 H222218 2.612 6.784 9.071 0.4946 -1.5704 0.1996 21882TIP3 OH222219 7.431 0.098 0.988 -0.5652 0.5265 0.3870 21882TIP3 H122220 7.446 0.098 0.893 1.5329 -0.7218 0.6467 21882TIP3 H222221 7.439 0.190 1.013 0.4641 0.6915 -0.4605 21883TIP3 OH222222 7.370 5.030 10.390 0.1683 0.0577 0.5446 21883TIP3 H122223 7.314 5.008 10.315 0.3400 -0.7178 0.6374 21883TIP3 H222224 7.370 4.951 10.443 0.7085 0.3311 0.9549 21884TIP3 OH222225 8.583 10.545 1.834 0.1400 0.3173 0.2878 21884TIP3 H122226 8.504 10.586 1.869 -0.2071 1.2380 -1.4565 21884TIP3 H222227 8.584 10.457 1.872 -2.1253 0.0258 -0.2006 21885TIP3 OH222228 9.651 4.649 1.226 0.1173 0.5082 -0.1840 21885TIP3 H122229 9.731 4.642 1.173 0.1997 -1.3370 0.1151 21885TIP3 H222230 9.588 4.692 1.169 0.3670 -0.9338 -1.6078 21886TIP3 OH222231 6.307 2.685 4.819 0.1980 -0.1067 -0.1077 21886TIP3 H122232 6.259 2.716 4.742 1.8397 -0.4081 -1.3139 21886TIP3 H222233 6.358 2.610 4.787 0.9047 -0.2528 1.2881 21887TIP3 OH222234 9.819 4.705 12.386 -0.4460 -0.1641 -0.2746 21887TIP3 H122235 9.896 4.668 12.431 -1.9354 -1.9741 0.9328 21887TIP3 H222236 9.770 4.750 12.455 -0.9268 0.2219 -0.8585 21888TIP3 OH222237 7.696 8.053 12.089 -0.1666 -0.1675 -0.4253 21888TIP3 H122238 7.774 8.099 12.119 -0.7423 0.4188 0.2158 21888TIP3 H222239 7.669 8.000 12.164 -1.3807 0.9931 -0.0013 21889TIP3 OH222240 6.098 1.637 13.156 0.6179 0.5350 0.1922 21889TIP3 H122241 6.190 1.635 13.183 0.7714 1.2670 -0.2648 21889TIP3 H222242 6.056 1.697 13.217 0.3882 0.0432 0.5314 21890TIP3 OH222243 3.877 10.326 4.109 -0.2026 0.2531 -0.6070 21890TIP3 H122244 3.867 10.391 4.040 1.0685 -0.4235 -1.4707 21890TIP3 H222245 3.971 10.327 4.129 -0.5589 0.5403 1.2392 21891TIP3 OH222246 0.033 9.034 13.137 0.4240 0.2827 0.2170 21891TIP3 H122247 -0.059 9.024 13.164 -0.1425 0.9831 -1.3208 21891TIP3 H222248 0.042 8.977 13.061 0.6423 1.7494 -0.9171 21892TIP3 OH222249 8.376 8.131 1.517 -0.3002 0.0562 0.0731 21892TIP3 H122250 8.409 8.149 1.605 -0.1829 -0.8283 0.2190 21892TIP3 H222251 8.454 8.123 1.463 -0.3604 0.2567 -0.0448 21893TIP3 OH222252 8.064 1.746 4.569 0.2257 -0.2799 -0.0698 21893TIP3 H122253 7.994 1.771 4.629 -1.0611 1.6335 -2.2351 21893TIP3 H222254 8.138 1.727 4.626 -1.1615 0.6128 2.1612 21894TIP3 OH222255 6.750 0.154 0.535 -0.0964 -0.7356 -0.5440 21894TIP3 H122256 6.688 0.160 0.608 1.0483 -0.3591 0.4360 21894TIP3 H222257 6.803 0.234 0.543 -2.2013 1.2467 -3.9649 21895TIP3 OH222258 8.990 8.389 3.752 -0.0207 -0.7645 -0.2030 21895TIP3 H122259 9.022 8.371 3.841 -0.6109 -0.8805 -0.0098 21895TIP3 H222260 9.048 8.458 3.719 -1.8621 1.8094 1.5537 21896TIP3 OH222261 7.896 5.266 4.490 -0.7932 -0.0040 0.0634 21896TIP3 H122262 7.886 5.227 4.577 -1.4669 -0.5888 -0.2704 21896TIP3 H222263 7.820 5.236 4.441 -0.5972 0.6015 -0.6328 21897TIP3 OH222264 7.745 7.197 0.306 -0.4221 -0.3771 -0.5989 21897TIP3 H122265 7.668 7.199 0.250 -0.8998 3.0103 -0.0323 21897TIP3 H222266 7.808 7.255 0.263 0.9230 -1.2488 0.1220 21898TIP3 OH222267 7.398 5.121 2.791 0.5651 -0.2580 -0.0526 21898TIP3 H122268 7.461 5.193 2.796 -0.0709 0.2783 0.4342 21898TIP3 H222269 7.328 5.146 2.852 -1.0261 0.0584 -1.8925 21899TIP3 OH222270 8.689 10.165 8.537 -0.0938 -0.0272 -0.1470 21899TIP3 H122271 8.610 10.188 8.488 -0.3161 1.0328 0.6868 21899TIP3 H222272 8.758 10.221 8.502 -0.7041 2.3261 2.0957 21900TIP3 OH222273 11.197 4.754 10.880 0.0957 0.7547 -0.5418 21900TIP3 H122274 11.255 4.684 10.848 0.4627 1.1481 -0.7542 21900TIP3 H222275 11.129 4.761 10.813 1.5815 2.4765 -2.0011 21901TIP3 OH222276 6.076 5.145 1.788 -0.3512 0.1623 0.2086 21901TIP3 H122277 6.117 5.181 1.866 -1.5437 3.0008 -0.3701 21901TIP3 H222278 6.008 5.208 1.765 -0.6667 -1.0502 -2.5886 21902TIP3 OH222279 5.866 7.425 11.778 -0.0459 1.0123 -0.4970 21902TIP3 H122280 5.949 7.379 11.765 -0.2839 0.4570 -0.1224 21902TIP3 H222281 5.845 7.462 11.693 -1.0429 -1.6027 -1.5036 21903TIP3 OH222282 11.250 11.515 11.822 -0.3702 0.5044 -0.4316 21903TIP3 H122283 11.325 11.489 11.769 1.6243 0.7047 2.0884 21903TIP3 H222284 11.221 11.598 11.784 0.6779 0.4122 -1.4835 21904TIP3 OH222285 7.175 10.080 4.109 -0.0790 -0.4021 -0.8318 21904TIP3 H122286 7.204 10.125 4.029 1.1101 -0.4257 -0.4236 21904TIP3 H222287 7.104 10.136 4.142 -2.0689 -1.4849 -2.9974 21905TIP3 OH222288 8.787 6.370 8.887 0.1201 0.0912 0.0681 21905TIP3 H122289 8.811 6.458 8.917 -0.0825 -0.0470 0.6507 21905TIP3 H222290 8.723 6.385 8.818 0.0468 0.3998 0.2003 21906TIP3 OH222291 4.459 4.970 11.385 -0.3322 -0.2507 0.8235 21906TIP3 H122292 4.513 5.041 11.420 -0.7715 0.1651 0.6809 21906TIP3 H222293 4.417 4.932 11.462 -0.2284 -0.2397 0.8850 21907TIP3 OH222294 0.546 7.236 9.541 0.0048 0.5215 0.1667 21907TIP3 H122295 0.551 7.313 9.485 1.9167 -0.1962 -0.7343 21907TIP3 H222296 0.624 7.243 9.597 -0.3632 -0.2421 0.7875 21908TIP3 OH222297 9.426 4.695 11.623 -0.0456 0.1403 -0.1153 21908TIP3 H122298 9.498 4.654 11.671 0.4652 -0.3280 -1.2591 21908TIP3 H222299 9.367 4.728 11.691 0.7300 -0.3880 0.8245 21909TIP3 OH222300 9.399 4.819 1.352 1.2674 -0.2120 0.1353 21909TIP3 H122301 9.386 4.734 1.394 2.8531 -0.4970 0.0723 21909TIP3 H222302 9.315 4.864 1.364 0.9747 -1.1102 1.7183 21910TIP3 OH222303 10.944 5.583 12.813 0.3790 0.0024 0.2367 21910TIP3 H122304 11.037 5.563 12.829 0.1619 -0.7167 0.6544 21910TIP3 H222305 10.897 5.527 12.875 -0.4701 -2.0855 -2.1293 21911TIP3 OH222306 7.263 5.154 11.374 0.2256 0.2191 -0.1035 21911TIP3 H122307 7.293 5.091 11.309 -2.3282 -0.1092 -1.0732 21911TIP3 H222308 7.233 5.229 11.322 0.3861 0.9665 0.8560 21912TIP3 OH222309 5.634 9.680 2.281 0.2585 0.3755 0.5664 21912TIP3 H122310 5.728 9.663 2.272 0.2650 1.1188 -1.2131 21912TIP3 H222311 5.604 9.695 2.191 -1.9870 -1.8217 0.8416 21913TIP3 OH222312 1.891 2.741 2.506 -0.1228 0.7226 -0.2875 21913TIP3 H122313 1.918 2.733 2.598 -0.9000 -0.2772 -0.1306 21913TIP3 H222314 1.950 2.684 2.458 0.4066 1.3911 -0.4483 21914TIP3 OH222315 4.694 11.269 1.858 0.2602 -0.6298 0.5338 21914TIP3 H122316 4.679 11.309 1.944 -0.2615 -0.6998 0.4751 21914TIP3 H222317 4.664 11.179 1.868 2.4260 -1.3779 0.9978 21915TIP3 OH222318 10.773 6.019 10.281 -0.1119 0.2799 -0.5132 21915TIP3 H122319 10.709 5.950 10.264 1.5841 -1.2228 -1.1469 21915TIP3 H222320 10.805 6.044 10.194 1.6665 -0.5461 -0.1449 21916TIP3 OH222321 11.532 4.908 2.340 -0.2840 0.7069 0.0114 21916TIP3 H122322 11.515 4.837 2.278 0.6830 0.1080 0.3911 21916TIP3 H222323 11.560 4.981 2.286 -0.6061 0.5727 -0.3419 21917TIP3 OH222324 7.843 2.637 0.786 0.0661 -0.2171 0.5753 21917TIP3 H122325 7.902 2.682 0.726 1.0121 -0.4014 1.3413 21917TIP3 H222326 7.756 2.663 0.758 0.5417 0.9361 0.1034 21918TIP3 OH222327 9.381 0.745 8.940 1.0885 -0.4704 -0.0962 21918TIP3 H122328 9.443 0.773 8.871 2.2271 -0.0162 1.0652 21918TIP3 H222329 9.308 0.806 8.933 1.7587 0.3440 -0.1309 21919TIP3 OH222330 1.194 4.669 0.092 -0.2083 -0.1067 -0.2292 21919TIP3 H122331 1.156 4.595 0.140 -1.0051 -0.0392 -0.7301 21919TIP3 H222332 1.261 4.630 0.036 -1.7740 -0.7417 -1.7613 21920TIP3 OH222333 2.839 0.540 2.647 -0.0848 -0.1117 0.1384 21920TIP3 H122334 2.861 0.565 2.737 -3.1571 -0.3746 1.0867 21920TIP3 H222335 2.776 0.607 2.618 1.2473 0.2720 -2.0711 21921TIP3 OH222336 5.768 8.067 0.490 -0.5396 -0.2663 -0.5903 21921TIP3 H122337 5.819 8.007 0.435 -0.7982 0.9702 -2.2732 21921TIP3 H222338 5.682 8.027 0.496 -0.3892 -0.6215 -0.7357 21922TIP3 OH222339 6.268 9.077 8.574 -0.3273 -0.7111 0.3790 21922TIP3 H122340 6.225 9.158 8.547 0.5875 -0.5186 -0.5559 21922TIP3 H222341 6.360 9.091 8.554 0.1452 -1.2344 2.0622 21923TIP3 OH222342 10.127 7.549 3.404 0.5626 -0.2572 -0.2955 21923TIP3 H122343 10.205 7.582 3.358 -0.5217 1.4146 -1.0294 21923TIP3 H222344 10.162 7.508 3.483 2.2721 -0.6301 -1.1876 21924TIP3 OH222345 10.816 5.493 9.730 -0.3794 0.5992 0.4076 21924TIP3 H122346 10.889 5.431 9.736 -0.8561 0.0539 0.5540 21924TIP3 H222347 10.859 5.579 9.724 0.3010 0.2061 -0.7125 21925TIP3 OH222348 8.248 4.242 11.153 0.4652 0.5134 0.2049 21925TIP3 H122349 8.320 4.296 11.119 2.1378 0.3015 3.0120 21925TIP3 H222350 8.246 4.263 11.246 -1.3953 -1.4841 0.6787 21926TIP3 OH222351 0.161 4.818 0.787 0.1254 -0.2477 -0.2841 21926TIP3 H122352 0.195 4.767 0.861 1.4248 1.3603 0.3040 21926TIP3 H222353 0.120 4.894 0.827 -0.3951 -0.0382 -1.1818 21927TIP3 OH222354 10.411 7.070 0.101 -0.4203 -0.0783 -0.4074 21927TIP3 H122355 10.322 7.043 0.078 -0.7380 -1.2852 1.9672 21927TIP3 H222356 10.407 7.089 0.195 1.6329 0.7796 -0.4472 21928TIP3 OH222357 7.037 6.272 3.448 0.0711 0.3294 0.5176 21928TIP3 H122358 7.072 6.255 3.535 1.0466 1.4101 0.3630 21928TIP3 H222359 7.020 6.185 3.412 2.9397 -0.3283 0.4918 21929TIP3 OH222360 1.863 9.406 11.060 -0.2996 -0.1875 0.4099 21929TIP3 H122361 1.911 9.332 11.098 -1.7768 -0.8805 0.9843 21929TIP3 H222362 1.785 9.367 11.022 -0.7089 0.9875 0.0093 21930TIP3 OH222363 4.020 9.366 3.271 0.2956 -0.0953 0.1250 21930TIP3 H122364 3.957 9.302 3.237 0.1259 -0.7816 1.6409 21930TIP3 H222365 4.093 9.363 3.209 -0.5407 -0.3442 -0.8707 21931TIP3 OH222366 2.868 4.498 12.007 -0.6850 0.1941 0.4750 21931TIP3 H122367 2.860 4.561 11.935 1.9876 0.6939 0.5252 21931TIP3 H222368 2.961 4.498 12.029 -0.5236 -3.7669 0.5013 21932TIP3 OH222369 7.213 5.066 3.658 0.2753 -0.4942 -0.0363 21932TIP3 H122370 7.179 5.154 3.646 0.5152 -0.0092 2.3438 21932TIP3 H222371 7.160 5.011 3.601 -0.7180 1.0150 -0.6097 21933TIP3 OH222372 9.311 9.264 9.550 -0.6236 -0.5032 -0.0685 21933TIP3 H122373 9.268 9.305 9.625 1.8521 0.7877 0.7422 21933TIP3 H222374 9.319 9.172 9.573 -0.0899 -0.1596 1.1714 21934TIP3 OH222375 10.892 2.330 1.652 0.2866 -0.2577 -0.3786 21934TIP3 H122376 10.953 2.265 1.617 0.0032 -0.6881 -0.0743 21934TIP3 H222377 10.910 2.409 1.601 -2.1893 -1.6302 -3.7847 21935TIP3 OH222378 9.546 7.755 11.962 0.8724 0.2411 -0.3420 21935TIP3 H122379 9.610 7.705 12.013 1.0473 0.5866 -0.2197 21935TIP3 H222380 9.493 7.800 12.028 -0.0859 -0.7470 -0.4058 21936TIP3 OH222381 8.120 5.695 0.255 0.5365 -0.9449 0.1370 21936TIP3 H122382 8.049 5.748 0.292 2.0368 0.6112 0.9463 21936TIP3 H222383 8.123 5.618 0.311 -0.7917 -1.2555 -0.1866 21937TIP3 OH222384 4.541 10.912 2.051 -0.0848 -0.2141 -0.0935 21937TIP3 H122385 4.533 10.966 1.972 0.8051 -2.0313 -1.5119 21937TIP3 H222386 4.464 10.933 2.103 -1.0834 0.5130 -1.7915 21938TIP3 OH222387 5.736 8.099 10.011 0.1261 0.4242 -0.6486 21938TIP3 H122388 5.802 8.144 10.063 -0.2296 1.8782 -1.4121 21938TIP3 H222389 5.763 8.113 9.920 -0.4716 -0.1588 -0.9227 21939TIP3 OH222390 5.116 9.840 0.154 -0.2713 -0.6205 -0.4597 21939TIP3 H122391 5.161 9.848 0.238 -1.0740 1.4830 -0.1624 21939TIP3 H222392 5.185 9.855 0.089 -0.1416 0.6750 -0.0642 21940TIP3 OH222393 11.021 7.701 1.567 -0.0454 -0.1070 -0.0955 21940TIP3 H122394 11.058 7.790 1.573 -1.2329 0.7547 -3.3818 21940TIP3 H222395 10.980 7.687 1.653 3.7323 0.6878 2.1057 21941TIP3 OH222396 4.713 10.579 12.385 -0.0924 -0.2490 -0.7356 21941TIP3 H122397 4.690 10.637 12.312 -2.0320 -1.9933 -1.6119 21941TIP3 H222398 4.686 10.492 12.356 -0.2137 -1.1233 1.7521 21942TIP3 OH222399 0.679 11.025 2.699 0.6415 0.5487 0.3279 21942TIP3 H122400 0.734 10.994 2.627 2.6683 2.3563 0.9852 21942TIP3 H222401 0.642 10.945 2.737 2.0145 -0.6823 -0.8167 21943TIP3 OH222402 8.814 11.232 10.408 0.0644 0.3058 -0.2940 21943TIP3 H122403 8.733 11.221 10.360 -0.4684 0.1375 0.6118 21943TIP3 H222404 8.806 11.317 10.451 1.0099 0.9659 -1.3722 21944TIP3 OH222405 8.567 9.050 0.239 -0.1993 0.3889 -0.3605 21944TIP3 H122406 8.587 9.013 0.153 -1.0576 1.0736 -0.8760 21944TIP3 H222407 8.624 9.126 0.246 -0.6790 0.7877 -0.6772 21945TIP3 OH222408 7.625 8.812 2.944 -0.3466 -0.0478 0.6734 21945TIP3 H122409 7.534 8.792 2.923 -1.1687 -1.5786 4.7692 21945TIP3 H222410 7.620 8.870 3.020 2.1895 1.1090 0.0932 21946TIP3 OH222411 9.673 3.918 12.018 0.0664 0.4729 0.3161 21946TIP3 H122412 9.620 3.848 12.055 -0.0551 0.0583 -0.6255 21946TIP3 H222413 9.730 3.874 11.954 0.8623 1.0500 0.6103 21947TIP3 OH222414 11.388 8.562 1.998 0.3239 -0.1836 0.7012 21947TIP3 H122415 11.471 8.600 1.970 1.2420 -1.6568 1.2876 21947TIP3 H222416 11.337 8.637 2.031 0.4549 1.0999 -1.7803 21948TIP3 OH222417 8.635 1.917 9.597 0.0275 0.4218 -0.2169 21948TIP3 H122418 8.607 1.829 9.572 -0.9468 1.3001 -2.4940 21948TIP3 H222419 8.697 1.903 9.668 0.4662 -2.1500 -1.0067 21949TIP3 OH222420 10.126 9.832 2.257 -0.4725 0.6866 -0.3228 21949TIP3 H122421 10.215 9.867 2.255 -0.6945 1.5737 1.9306 21949TIP3 H222422 10.070 9.910 2.260 -1.3910 0.1486 -2.0871 21950TIP3 OH222423 10.807 7.088 1.327 -0.1794 0.1220 0.9507 21950TIP3 H122424 10.849 7.173 1.337 2.2306 -0.8512 -0.2222 21950TIP3 H222425 10.718 7.108 1.298 -0.2353 2.2325 2.3510 21951TIP3 OH222426 8.766 11.195 1.042 -0.1280 0.5512 -0.1264 21951TIP3 H122427 8.829 11.265 1.028 0.5391 0.0398 0.2880 21951TIP3 H222428 8.810 11.133 1.100 -1.0673 0.2683 0.3193 21952TIP3 OH222429 4.402 10.383 13.613 -0.0639 0.2704 -0.9334 21952TIP3 H122430 4.476 10.382 13.552 0.5524 -1.6047 -0.2278 21952TIP3 H222431 4.399 10.294 13.648 -2.5548 0.3392 -0.7922 21953TIP3 OH222432 0.236 7.581 4.232 0.1276 -0.1449 0.5753 21953TIP3 H122433 0.325 7.554 4.253 0.3995 0.2752 -0.0325 21953TIP3 H222434 0.203 7.621 4.313 1.0424 1.1281 0.3435 21954TIP3 OH222435 5.881 6.841 2.198 -0.1709 0.2877 -0.0741 21954TIP3 H122436 5.838 6.908 2.252 0.5157 -1.5630 3.0652 21954TIP3 H222437 5.962 6.821 2.245 -0.6083 -3.1086 -0.4693 21955TIP3 OH222438 4.610 5.707 3.494 -0.3970 0.4776 -0.0200 21955TIP3 H122439 4.630 5.689 3.586 -0.4745 1.0213 0.1067 21955TIP3 H222440 4.679 5.767 3.466 -0.3541 0.2846 -0.3251 21956TIP3 OH222441 3.181 1.709 11.638 0.9446 -0.6142 0.2497 21956TIP3 H122442 3.215 1.620 11.651 -1.0799 -1.4979 -0.0749 21956TIP3 H222443 3.132 1.704 11.556 -1.0790 0.1730 1.3255 21957TIP3 OH222444 8.748 7.982 12.733 -0.5354 0.0650 -0.3607 21957TIP3 H122445 8.683 8.035 12.687 -0.5954 0.1729 -0.1527 21957TIP3 H222446 8.714 7.974 12.822 -1.4429 -1.8265 -0.8205 21958TIP3 OH222447 4.747 7.232 10.533 0.3836 0.3706 -0.2040 21958TIP3 H122448 4.745 7.199 10.443 -0.2387 1.7120 -0.7163 21958TIP3 H222449 4.689 7.308 10.532 -1.2084 -0.7193 1.8134 21959TIP3 OH222450 6.617 8.636 9.326 -0.1278 1.0147 -1.0536 21959TIP3 H122451 6.530 8.610 9.294 -0.3925 -1.3089 1.1832 21959TIP3 H222452 6.601 8.676 9.411 0.9609 0.1540 -0.4049 21960TIP3 OH222453 0.490 9.125 1.422 0.2335 0.2492 0.0822 21960TIP3 H122454 0.426 9.193 1.400 1.1314 0.6326 -1.5847 21960TIP3 H222455 0.572 9.157 1.383 0.7060 -1.7407 -0.6851 21961TIP3 OH222456 7.173 4.148 2.941 -0.6884 0.1696 -0.4923 21961TIP3 H122457 7.243 4.177 2.883 0.5722 1.3986 1.5100 21961TIP3 H222458 7.211 4.075 2.990 0.3356 2.4291 2.4466 21962TIP3 OH222459 1.174 6.869 2.345 -0.2049 0.2444 -0.7629 21962TIP3 H122460 1.238 6.902 2.408 1.8049 -0.2099 -2.4528 21962TIP3 H222461 1.130 6.947 2.312 -1.6202 0.4701 1.4099 21963TIP3 OH222462 4.887 1.480 2.489 0.2935 -0.1696 0.3434 21963TIP3 H122463 4.824 1.506 2.556 -0.7904 -0.7507 -0.4135 21963TIP3 H222464 4.880 1.547 2.422 0.4429 -0.2682 0.2298 21964TIP3 OH222465 5.010 1.081 1.877 0.6657 -0.1535 -0.0015 21964TIP3 H122466 5.050 0.998 1.902 1.9237 0.2312 -0.6285 21964TIP3 H222467 5.068 1.148 1.913 -0.5623 0.4764 0.8611 21965TIP3 OH222468 3.249 5.085 1.842 0.3920 -0.1420 0.3977 21965TIP3 H122469 3.232 5.179 1.854 -0.1949 -0.1449 -0.3391 21965TIP3 H222470 3.320 5.066 1.904 0.7939 0.8798 0.2827 21966TIP3 OH222471 9.332 8.637 2.039 -0.6326 -0.3195 -0.0545 21966TIP3 H122472 9.364 8.721 2.070 -2.7543 0.7863 -0.6493 21966TIP3 H222473 9.383 8.572 2.088 -0.0091 1.2934 1.5525 21967TIP3 OH222474 3.474 4.180 3.359 0.0382 0.0216 0.2246 21967TIP3 H122475 3.443 4.204 3.446 0.6710 -0.6539 0.6483 21967TIP3 H222476 3.494 4.264 3.317 0.4595 0.3336 1.0087 21968TIP3 OH222477 7.918 7.977 1.984 -0.0796 0.0124 0.7140 21968TIP3 H122478 7.940 8.065 1.955 0.1437 0.0070 0.8614 21968TIP3 H222479 7.969 7.965 2.064 -1.4315 0.3914 1.6566 21969TIP3 OH222480 6.823 3.194 2.685 -0.4953 -0.6846 -0.1623 21969TIP3 H122481 6.787 3.248 2.756 0.6207 -0.0274 -0.0744 21969TIP3 H222482 6.770 3.215 2.609 -0.9819 -0.5413 0.2147 21970TIP3 OH222483 5.864 4.921 10.293 -0.1761 0.1948 -0.1590 21970TIP3 H122484 5.858 4.983 10.366 -0.7040 0.2837 -0.2715 21970TIP3 H222485 5.848 4.836 10.333 -1.0522 0.3055 -0.2600 21971TIP3 OH222486 0.394 3.119 3.865 0.4255 -0.1657 -0.6263 21971TIP3 H122487 0.455 3.081 3.929 1.4154 0.1650 -1.3425 21971TIP3 H222488 0.361 3.043 3.816 -0.4765 -0.4366 0.3733 21972TIP3 OH222489 2.753 11.518 8.739 -0.2236 0.0268 -0.7434 21972TIP3 H122490 2.726 11.606 8.715 -1.4910 -0.6478 -1.9155 21972TIP3 H222491 2.676 11.479 8.781 0.0255 -0.8137 -1.0425 21973TIP3 OH222492 10.690 5.694 4.351 0.6790 0.4149 -0.0361 21973TIP3 H122493 10.680 5.636 4.427 -2.0354 0.5076 -0.2160 21973TIP3 H222494 10.758 5.756 4.377 0.4004 -0.0620 1.9930 21974TIP3 OH222495 10.134 4.215 12.241 -0.3361 -0.2208 -0.3118 21974TIP3 H122496 10.110 4.299 12.203 -0.8725 -0.5206 -0.6589 21974TIP3 H222497 10.136 4.231 12.336 0.2674 0.3470 -0.4103 21975TIP3 OH222498 7.937 0.819 1.948 -0.2496 0.2271 -0.5896 21975TIP3 H122499 8.001 0.805 1.878 -0.5073 -1.5188 -0.5344 21975TIP3 H222500 7.854 0.785 1.912 -0.9550 1.6164 -0.3330 21976TIP3 OH222501 9.376 5.176 0.581 0.1487 0.0595 0.0553 21976TIP3 H122502 9.421 5.260 0.569 2.4720 -0.7909 1.9418 21976TIP3 H222503 9.313 5.192 0.651 0.5312 0.2862 0.3551 21977TIP3 OH222504 4.990 6.979 3.814 0.5517 -0.6735 0.1265 21977TIP3 H122505 4.978 6.972 3.909 1.6846 0.4208 0.3650 21977TIP3 H222506 4.952 6.898 3.780 -1.9625 -0.1085 1.2926 21978TIP3 OH222507 3.067 10.022 9.500 -0.4446 -0.0177 0.3798 21978TIP3 H122508 3.000 9.962 9.470 -0.9393 0.3340 0.7528 21978TIP3 H222509 3.101 9.982 9.580 1.1464 -1.1504 -0.8020 21979TIP3 OH222510 2.725 10.491 3.557 -0.3557 -0.6555 0.5106 21979TIP3 H122511 2.649 10.432 3.561 1.1589 -2.8131 -0.6317 21979TIP3 H222512 2.800 10.434 3.573 1.1352 1.2127 0.4826 21980TIP3 OH222513 9.880 7.202 1.544 -0.2267 0.5922 -0.0590 21980TIP3 H122514 9.795 7.195 1.588 -0.4648 0.1624 -0.5652 21980TIP3 H222515 9.863 7.170 1.455 1.2140 -2.9941 0.7694 21981TIP3 OH222516 5.501 4.446 12.922 -0.2227 -0.1312 -0.2060 21981TIP3 H122517 5.505 4.530 12.875 -0.4988 0.2051 0.3683 21981TIP3 H222518 5.590 4.433 12.954 -0.5763 0.8493 1.2567 21982TIP3 OH222519 4.969 5.089 11.695 0.4720 -0.4979 0.4454 21982TIP3 H122520 5.044 5.082 11.754 0.5825 0.7119 0.4726 21982TIP3 H222521 4.909 5.148 11.740 0.0877 -0.4156 -0.1710 21983TIP3 OH222522 9.206 8.144 0.898 -0.2284 0.0376 -0.7808 21983TIP3 H122523 9.220 8.222 0.951 -0.5385 -1.2624 1.3322 21983TIP3 H222524 9.111 8.134 0.895 -0.1698 -1.1157 0.3670 21984TIP3 OH222525 2.721 5.986 4.149 -0.5024 -0.0102 -0.3456 21984TIP3 H122526 2.667 6.041 4.091 -2.6938 -2.2738 -0.6292 21984TIP3 H222527 2.761 5.922 4.090 1.1651 0.5857 0.1044 21985TIP3 OH222528 8.525 2.989 9.150 0.0849 -0.4642 -0.6621 21985TIP3 H122529 8.534 3.067 9.096 1.2563 -0.1985 -0.1295 21985TIP3 H222530 8.439 2.997 9.190 -0.3216 -0.0858 -1.5788 21986TIP3 OH222531 8.050 6.884 0.483 0.0341 0.0521 -0.5522 21986TIP3 H122532 7.972 6.936 0.503 0.9281 1.0722 0.3999 21986TIP3 H222533 8.023 6.793 0.496 -1.1474 0.3524 -0.8044 21987TIP3 OH222534 11.409 9.016 10.256 -0.5659 0.2341 0.4000 21987TIP3 H122535 11.411 8.923 10.278 -1.1359 0.1367 0.0670 21987TIP3 H222536 11.316 9.038 10.254 -0.4171 1.0667 1.5015 21988TIP3 OH222537 5.398 6.996 1.767 -0.4273 0.0255 0.3809 21988TIP3 H122538 5.479 6.962 1.729 -0.7818 -0.4960 0.0798 21988TIP3 H222539 5.335 6.924 1.757 -0.5240 -0.1611 1.9915 21989TIP3 OH222540 9.567 8.314 3.642 -0.2873 0.0547 0.4482 21989TIP3 H122541 9.534 8.259 3.570 -0.1858 0.0096 0.4356 21989TIP3 H222542 9.570 8.255 3.717 -1.5678 0.4081 0.8024 21990TIP3 OH222543 10.572 4.867 1.009 0.4849 -0.3912 -0.1385 21990TIP3 H122544 10.656 4.837 1.043 1.1049 0.8976 -0.4479 21990TIP3 H222545 10.517 4.880 1.086 1.2272 0.6109 0.2526 21991TIP3 OH222546 9.064 5.813 12.411 0.0667 0.9003 -0.1257 21991TIP3 H122547 9.077 5.893 12.359 0.9538 1.1344 0.4405 21991TIP3 H222548 9.152 5.776 12.419 -0.3418 -0.1623 -0.4105 21992TIP3 OH222549 7.851 6.089 10.988 1.0679 0.0564 0.5006 21992TIP3 H122550 7.825 6.096 10.896 -1.0722 0.2260 1.0773 21992TIP3 H222551 7.885 5.999 10.996 -1.2087 -0.9196 0.0763 21993TIP3 OH222552 2.143 7.125 4.137 -0.5918 -0.1836 -0.3480 21993TIP3 H122553 2.052 7.113 4.112 -0.0744 -0.7212 -2.1349 21993TIP3 H222554 2.173 7.037 4.159 -0.1630 -0.2205 -1.0596 21994TIP3 OH222555 5.976 9.660 1.524 0.1815 0.5026 0.2969 21994TIP3 H122556 6.011 9.699 1.604 -2.4176 -0.0445 1.7967 21994TIP3 H222557 5.900 9.714 1.501 0.8071 0.5913 -1.8038 21995TIP3 OH222558 10.461 5.926 2.895 0.2863 -0.2054 -0.2546 21995TIP3 H122559 10.514 5.943 2.817 0.7837 -1.6001 -0.2343 21995TIP3 H222560 10.450 6.013 2.936 0.7636 0.4020 -1.3845 21996TIP3 OH222561 3.912 10.870 4.335 -0.4183 0.1019 0.0307 21996TIP3 H122562 3.839 10.879 4.396 -0.1882 0.6653 0.2346 21996TIP3 H222563 3.871 10.861 4.249 -0.7363 1.0381 0.0680 21997TIP3 OH222564 7.773 3.456 4.145 0.0333 0.0211 0.2027 21997TIP3 H122565 7.715 3.449 4.221 -0.1026 -0.2522 0.0734 21997TIP3 H222566 7.717 3.436 4.070 -0.2928 2.1027 -0.1554 21998TIP3 OH222567 0.173 5.207 9.462 0.2343 -0.0635 -0.2205 21998TIP3 H122568 0.240 5.170 9.519 0.1169 -1.8166 -1.1407 21998TIP3 H222569 0.221 5.244 9.388 0.2851 0.5631 0.1205 21999TIP3 OH222570 11.540 7.020 5.185 0.6689 -0.5383 -0.3573 21999TIP3 H122571 11.480 6.957 5.144 0.4028 -1.0929 0.8537 21999TIP3 H222572 11.613 7.026 5.124 -0.2458 -0.4547 -1.4859 22000TIP3 OH222573 5.625 5.003 9.982 -0.6001 -0.5336 0.7182 22000TIP3 H122574 5.551 5.009 10.042 0.6855 1.3579 2.2454 22000TIP3 H222575 5.701 5.023 10.036 0.5009 2.8028 -1.7674 22001TIP3 OH222576 1.748 5.430 4.214 -0.1295 0.4342 0.2500 22001TIP3 H122577 1.658 5.416 4.242 -0.1779 0.4764 0.1167 22001TIP3 H222578 1.793 5.461 4.293 -0.2004 0.2848 0.3492 22002TIP3 OH222579 11.377 7.009 0.641 -0.3187 -0.7470 -0.4621 22002TIP3 H122580 11.432 7.050 0.707 -0.9275 -0.2523 -0.2597 22002TIP3 H222581 11.297 7.061 0.640 0.4635 0.5674 -3.0501 22003TIP3 OH222582 0.853 10.234 12.241 -0.0781 0.6917 -0.3915 22003TIP3 H122583 0.771 10.215 12.286 0.2845 0.0209 0.0083 22003TIP3 H222584 0.853 10.329 12.230 -0.3145 0.8430 0.7754 22004TIP3 OH222585 11.366 7.477 9.082 -0.3563 0.7010 0.5050 22004TIP3 H122586 11.367 7.480 9.178 -1.5729 -2.1942 0.6984 22004TIP3 H222587 11.276 7.450 9.060 -0.5243 2.6239 -1.5730 22005TIP3 OH222588 11.363 10.798 10.934 0.7853 0.7371 -0.0980 22005TIP3 H122589 11.457 10.816 10.939 0.6255 1.3215 1.0802 22005TIP3 H222590 11.322 10.880 10.959 -0.0160 -0.1370 1.5664 22006TIP3 OH222591 3.759 8.078 9.633 0.5334 0.0485 -0.1578 22006TIP3 H122592 3.745 8.038 9.547 0.9366 -0.8974 0.1958 22006TIP3 H222593 3.671 8.099 9.664 0.4741 2.0219 -1.5113 22007TIP3 OH222594 8.546 3.698 1.561 -0.1088 0.5981 -0.1251 22007TIP3 H122595 8.579 3.788 1.565 0.0377 0.5134 0.8571 22007TIP3 H222596 8.618 3.648 1.524 0.4835 0.6087 0.9571 22008TIP3 OH222597 11.573 3.999 10.474 0.7098 -0.2084 -0.1794 22008TIP3 H122598 11.510 4.007 10.546 2.2589 -2.2617 1.5246 22008TIP3 H222599 11.569 4.084 10.429 -0.6662 0.9879 2.0211 22009TIP3 OH222600 10.935 6.685 3.923 -0.3813 -0.0210 0.3971 22009TIP3 H122601 10.850 6.650 3.951 -0.2126 -1.8545 -1.1554 22009TIP3 H222602 10.915 6.741 3.848 -0.3776 1.0327 1.1712 22010TIP3 OH222603 10.071 9.897 0.961 -0.0325 -0.3526 -0.1400 22010TIP3 H122604 10.047 9.975 0.911 -1.0897 0.5430 1.6615 22010TIP3 H222605 9.988 9.852 0.976 -0.5101 1.4647 4.0171 22011TIP3 OH222606 2.802 5.384 0.183 -0.8722 -0.0912 0.0524 22011TIP3 H122607 2.742 5.310 0.198 -0.1196 -0.3348 2.2804 22011TIP3 H222608 2.889 5.348 0.202 -0.3762 1.1011 0.1179 22012TIP3 OH222609 6.370 7.287 11.472 -0.2203 0.4484 0.0265 22012TIP3 H122610 6.447 7.279 11.417 -0.1118 1.1031 0.0837 22012TIP3 H222611 6.353 7.381 11.477 -2.3499 0.2682 -1.8471 22013TIP3 OH222612 9.822 0.359 2.791 0.4027 -0.5734 -0.0166 22013TIP3 H122613 9.787 0.271 2.798 0.8898 -0.7021 1.0442 22013TIP3 H222614 9.884 0.355 2.718 -0.3244 -0.8289 -0.6375 22014TIP3 OH222615 6.897 3.859 5.216 -0.6949 0.0920 -0.2213 22014TIP3 H122616 6.935 3.845 5.303 0.6145 1.7716 -0.4537 22014TIP3 H222617 6.894 3.773 5.176 2.5892 -0.2243 -0.0119 22015TIP3 OH222618 5.412 9.566 0.153 -0.4223 -0.0066 0.2706 22015TIP3 H122619 5.361 9.600 0.079 -0.1043 0.7918 0.4025 22015TIP3 H222620 5.499 9.604 0.142 0.9061 -3.1339 -1.2093 22016TIP3 OH222621 2.622 6.145 1.148 -0.2907 -0.0279 0.6400 22016TIP3 H122622 2.658 6.068 1.193 2.9036 -0.9288 -2.9155 22016TIP3 H222623 2.689 6.212 1.159 -0.5014 0.4430 -0.7909 22017TIP3 OH222624 7.937 10.228 9.414 0.1685 -0.1922 -0.7872 22017TIP3 H122625 7.994 10.305 9.414 0.4451 -0.3949 -1.1477 22017TIP3 H222626 7.998 10.153 9.417 -0.1025 -0.3933 -0.0908 22018TIP3 OH222627 7.668 1.338 4.615 -0.0688 -0.0718 -0.3319 22018TIP3 H122628 7.626 1.274 4.672 -0.3258 0.2349 -0.1800 22018TIP3 H222629 7.623 1.329 4.531 0.2316 -0.4410 -0.4590 22019TIP3 OH222630 3.365 8.311 4.764 -0.1279 0.3261 -0.4130 22019TIP3 H122631 3.305 8.239 4.743 -2.4648 1.4874 1.7424 22019TIP3 H222632 3.323 8.388 4.726 0.8816 0.9593 -0.2794 22020TIP3 OH222633 11.330 6.178 9.435 -0.1353 0.2182 -0.2132 22020TIP3 H122634 11.318 6.083 9.431 -0.1489 0.1565 0.9789 22020TIP3 H222635 11.321 6.207 9.344 1.9890 -1.1617 -0.9477 22021TIP3 OH222636 10.749 5.748 0.425 -0.0429 0.0230 0.3933 22021TIP3 H122637 10.684 5.681 0.403 1.6649 -1.6079 -0.0070 22021TIP3 H222638 10.731 5.770 0.517 -2.1831 0.8888 -0.1868 22022TIP3 OH222639 6.502 1.702 9.124 0.2401 0.1986 -0.1833 22022TIP3 H122640 6.483 1.762 9.196 -1.0333 0.3767 -0.6378 22022TIP3 H222641 6.539 1.758 9.055 1.8594 -0.0374 0.4508 22023TIP3 OH222642 9.456 0.529 10.764 -0.3370 0.0252 0.0699 22023TIP3 H122643 9.550 0.534 10.782 -0.9365 1.4428 3.6907 22023TIP3 H222644 9.437 0.609 10.715 0.1594 0.4235 0.5104 22024TIP3 OH222645 8.329 8.558 0.774 0.4043 -0.3415 -0.4350 22024TIP3 H122646 8.244 8.528 0.741 -0.4772 1.4074 0.0703 22024TIP3 H222647 8.388 8.552 0.699 -0.7385 0.5054 -1.4446 22025TIP3 OH222648 3.315 3.093 1.877 -0.1062 -0.0494 0.0019 22025TIP3 H122649 3.227 3.128 1.862 -0.1665 0.6642 1.8186 22025TIP3 H222650 3.308 3.041 1.957 0.7394 -1.5485 -0.8423 22026TIP3 OH222651 0.542 4.017 12.943 0.7442 0.2538 0.1553 22026TIP3 H122652 0.528 3.940 12.889 -1.0152 -0.5186 1.6244 22026TIP3 H222653 0.634 4.040 12.928 1.7406 -2.9384 0.6754 22027TIP3 OH222654 6.297 5.886 11.742 0.0186 -0.2267 0.3828 22027TIP3 H122655 6.238 5.956 11.768 1.0764 0.3095 1.4591 22027TIP3 H222656 6.279 5.815 11.804 -0.7578 -0.7780 -0.4436 22028TIP3 OH222657 2.447 5.709 9.639 -0.3014 -0.4538 0.5001 22028TIP3 H122658 2.369 5.689 9.690 0.7079 -1.7195 1.6364 22028TIP3 H222659 2.487 5.783 9.686 -0.4869 -0.1995 0.2642 22029TIP3 OH222660 8.056 6.891 2.599 0.6239 -0.0576 0.0075 22029TIP3 H122661 8.013 6.970 2.633 -1.2089 -0.5062 -1.1628 22029TIP3 H222662 7.986 6.827 2.591 1.1361 -0.3741 -3.3733 22030TIP3 OH222663 6.806 7.739 0.257 0.7231 0.3520 0.5383 22030TIP3 H122664 6.767 7.755 0.171 -0.4870 0.2284 1.0482 22030TIP3 H222665 6.750 7.673 0.297 1.3678 0.2929 1.3718 22031TIP3 OH222666 0.232 0.512 4.049 0.0436 0.0239 0.0704 22031TIP3 H122667 0.172 0.478 4.115 -0.2039 -0.7824 -0.5538 22031TIP3 H222668 0.180 0.580 4.003 0.0744 0.2847 0.4174 22032TIP3 OH222669 9.114 1.166 4.386 0.4226 -0.6345 -0.5122 22032TIP3 H122670 9.059 1.140 4.460 1.1059 1.0527 0.6536 22032TIP3 H222671 9.176 1.094 4.376 -0.0436 -1.1488 0.1700 22033TIP3 OH222672 9.850 8.401 8.361 -0.3196 -1.0212 0.1308 22033TIP3 H122673 9.814 8.317 8.390 -1.3024 -0.4301 0.6526 22033TIP3 H222674 9.777 8.446 8.320 0.2123 -0.4159 -0.1737 22034TIP3 OH222675 11.423 6.085 12.747 0.1338 0.8349 0.1227 22034TIP3 H122676 11.391 6.174 12.763 -0.4652 0.8247 -0.9375 22034TIP3 H222677 11.498 6.096 12.690 -0.9790 0.5902 -1.4488 22035TIP3 OH222678 0.650 6.992 9.426 0.1537 0.5545 -0.0494 22035TIP3 H122679 0.677 6.995 9.334 -1.0057 -0.2514 -0.4279 22035TIP3 H222680 0.598 7.071 9.438 -0.2168 0.3429 -0.2557 22036TIP3 OH222681 2.899 0.359 9.684 0.1416 0.2522 0.2325 22036TIP3 H122682 2.964 0.292 9.707 -0.4814 -0.3868 0.1883 22036TIP3 H222683 2.928 0.437 9.730 0.3784 -0.2953 1.0422 22037TIP3 OH222684 9.822 1.985 12.342 -0.1760 0.1791 -0.4069 22037TIP3 H122685 9.776 1.948 12.417 0.7916 -0.2911 -0.0189 22037TIP3 H222686 9.845 1.909 12.288 0.8731 0.3005 -0.1573 22038TIP3 OH222687 8.478 10.971 3.264 -0.3467 -0.2725 -0.2271 22038TIP3 H122688 8.486 10.883 3.227 2.3385 0.2307 -1.0505 22038TIP3 H222689 8.452 11.026 3.191 -2.3371 -0.3738 0.3562 22039TIP3 OH222690 9.489 9.924 11.880 -0.5670 -0.4743 0.2582 22039TIP3 H122691 9.538 9.976 11.944 -0.2862 0.3530 -0.5911 22039TIP3 H222692 9.401 9.917 11.916 -0.1654 -0.8441 1.1844 22040TIP3 OH222693 11.620 10.004 12.769 -0.0050 -0.3788 0.2461 22040TIP3 H122694 11.533 9.974 12.796 -0.3846 0.3674 -0.1272 22040TIP3 H222695 11.665 10.021 12.852 -0.8587 1.0278 0.4511 22041TIP3 OH222696 9.881 3.080 10.243 0.2095 0.6418 0.2845 22041TIP3 H122697 9.922 3.092 10.158 -1.6738 2.4268 -0.4658 22041TIP3 H222698 9.953 3.059 10.302 1.8275 1.2491 -1.3814 22042TIP3 OH222699 10.286 8.973 2.596 -0.1319 0.1832 -0.0936 22042TIP3 H122700 10.364 8.953 2.546 0.0068 -0.5686 0.3985 22042TIP3 H222701 10.221 8.998 2.531 -0.8274 -3.4271 -1.0475 22043TIP3 OH222702 3.710 9.129 9.768 -0.0339 -0.2842 -0.6391 22043TIP3 H122703 3.682 9.047 9.727 0.5942 0.0936 -1.8538 22043TIP3 H222704 3.639 9.190 9.752 0.3655 -0.0338 -1.5192 22044TIP3 OH222705 1.973 0.010 12.830 -0.6268 0.6488 0.4300 22044TIP3 H122706 2.047 0.069 12.813 -0.1921 -0.2277 -0.8218 22044TIP3 H222707 2.009 -0.057 12.888 -0.5387 0.4197 0.1105 22045TIP3 OH222708 1.019 4.198 1.652 0.5432 0.2560 -0.5485 22045TIP3 H122709 1.018 4.248 1.571 -1.4618 0.1997 -0.6017 22045TIP3 H222710 1.036 4.263 1.720 1.8108 0.3665 -0.9588 22046TIP3 OH222711 9.620 8.563 9.162 0.5646 0.0723 0.0703 22046TIP3 H122712 9.613 8.657 9.147 0.6774 0.0727 0.0179 22046TIP3 H222713 9.680 8.555 9.237 -0.7057 0.1139 1.1357 22047TIP3 OH222714 0.154 8.026 11.399 0.1064 -0.4345 0.5324 22047TIP3 H122715 0.096 8.096 11.430 0.4288 -0.5926 1.5278 22047TIP3 H222716 0.108 7.945 11.421 0.2079 -0.5518 0.3218 22048TIP3 OH222717 1.632 4.308 11.418 0.0206 -0.1050 -0.4966 22048TIP3 H122718 1.597 4.396 11.432 -3.2254 -1.0446 -1.7156 22048TIP3 H222719 1.679 4.314 11.335 2.5470 1.0625 0.8991 22049TIP3 OH222720 8.278 6.538 10.094 0.4164 0.0781 0.0068 22049TIP3 H122721 8.317 6.560 10.009 -0.3181 -1.2636 -0.7124 22049TIP3 H222722 8.344 6.483 10.136 -0.5622 -2.1630 -1.1962 22050TIP3 OH222723 11.317 5.290 0.136 -0.1935 0.2014 0.6936 22050TIP3 H122724 11.222 5.296 0.123 0.1259 0.1195 -2.2417 22050TIP3 H222725 11.328 5.214 0.194 -1.8917 -0.2157 0.5140 22051TIP3 OH222726 9.365 3.805 9.598 0.5353 0.1982 0.0554 22051TIP3 H122727 9.324 3.783 9.514 0.5764 0.9323 -0.1655 22051TIP3 H222728 9.428 3.735 9.613 0.0689 -0.2886 -0.2008 22052TIP3 OH222729 0.801 8.932 1.521 0.7381 -0.7587 -0.5752 22052TIP3 H122730 0.736 8.939 1.592 0.6349 -1.3461 -0.6065 22052TIP3 H222731 0.848 9.015 1.523 1.9196 -1.3961 1.3507 22053TIP3 OH222732 1.794 10.953 0.860 -0.2993 0.1925 0.2474 22053TIP3 H122733 1.884 10.920 0.865 -0.0943 0.8595 1.3163 22053TIP3 H222734 1.745 10.884 0.816 0.9679 0.3426 -1.5106 22054TIP3 OH222735 0.568 7.780 12.988 -0.3657 -0.0067 -0.3059 22054TIP3 H122736 0.649 7.776 13.039 -0.1688 1.0026 -0.5235 22054TIP3 H222737 0.590 7.834 12.912 -0.8174 -1.0009 -1.1756 22055TIP3 OH222738 9.403 5.021 10.149 0.1324 0.5808 -0.4063 22055TIP3 H122739 9.470 5.089 10.155 -1.9012 2.6079 1.7424 22055TIP3 H222740 9.401 4.982 10.237 -0.9746 0.0170 -0.6630 22056TIP3 OH222741 6.084 11.354 2.606 0.0814 -0.1543 -0.7294 22056TIP3 H122742 6.152 11.422 2.597 -0.6600 0.6642 -0.3155 22056TIP3 H222743 6.058 11.334 2.517 1.2977 -0.9362 -0.9324 22057TIP3 OH222744 10.560 9.247 0.863 0.2616 0.4158 -0.4187 22057TIP3 H122745 10.598 9.201 0.939 -1.5411 0.0151 0.3006 22057TIP3 H222746 10.467 9.226 0.868 -0.3180 2.6051 -1.1960 22058TIP3 OH222747 4.768 8.756 13.329 0.0700 0.0669 0.3987 22058TIP3 H122748 4.736 8.667 13.335 -0.3064 0.1956 0.2981 22058TIP3 H222749 4.771 8.776 13.236 2.6908 -0.7484 0.2267 22059TIP3 OH222750 5.817 8.823 9.677 0.0029 -0.2164 -0.0052 22059TIP3 H122751 5.851 8.907 9.648 0.4800 -0.1686 0.6774 22059TIP3 H222752 5.841 8.817 9.769 -1.0945 -0.5650 0.2782 22060TIP3 OH222753 11.587 3.105 2.178 0.0717 0.1954 -0.1848 22060TIP3 H122754 11.631 3.071 2.256 -2.4446 -0.0958 1.2021 22060TIP3 H222755 11.598 3.200 2.185 -1.4794 0.3018 1.4613 22061TIP3 OH222756 4.836 10.731 3.253 0.1075 0.2179 0.4416 22061TIP3 H122757 4.755 10.779 3.234 -0.3994 -0.7771 0.0089 22061TIP3 H222758 4.879 10.722 3.168 1.2549 1.6906 0.8129 22062TIP3 OH222759 9.005 4.441 10.928 -0.6611 -0.5825 0.1566 22062TIP3 H122760 9.024 4.357 10.971 -0.1705 0.1397 1.3887 22062TIP3 H222761 9.050 4.506 10.981 -2.1029 0.6165 -0.0431 22063TIP3 OH222762 5.969 4.636 11.357 0.1958 0.7303 -1.0557 22063TIP3 H122763 5.952 4.648 11.264 2.7766 1.7716 -1.4962 22063TIP3 H222764 6.032 4.705 11.379 -0.5209 0.6700 1.5304 22064TIP3 OH222765 10.885 7.178 0.817 0.3802 0.6548 0.0102 22064TIP3 H122766 10.901 7.242 0.747 2.8140 0.5921 0.4108 22064TIP3 H222767 10.871 7.232 0.895 0.8579 0.7191 0.0544 22065TIP3 OH222768 7.250 5.028 0.557 0.0612 0.3408 0.4702 22065TIP3 H122769 7.279 4.945 0.595 -2.1396 -0.0247 1.5075 22065TIP3 H222770 7.210 5.004 0.474 0.5530 0.5420 0.1697 22066TIP3 OH222771 11.438 0.917 2.183 -0.7246 0.0040 -0.9007 22066TIP3 H122772 11.442 0.996 2.129 -1.9302 1.2727 0.7795 22066TIP3 H222773 11.528 0.903 2.213 -0.4752 0.6159 -1.3533 22067TIP3 OH222774 10.266 0.540 13.364 -0.1219 -0.9939 -0.0565 22067TIP3 H122775 10.298 0.458 13.328 0.0588 -0.5242 -1.0162 22067TIP3 H222776 10.173 0.542 13.341 -0.6240 -1.8662 1.7853 22068TIP3 OH222777 6.202 9.509 2.794 0.6078 0.2560 -0.5117 22068TIP3 H122778 6.157 9.507 2.878 -0.4527 2.0475 -0.9996 22068TIP3 H222779 6.217 9.416 2.772 -0.3703 -0.2682 0.9546 22069TIP3 OH222780 4.438 3.127 13.263 0.1439 0.3428 0.1644 22069TIP3 H122781 4.525 3.090 13.273 -0.6838 -1.7898 -0.0521 22069TIP3 H222782 4.378 3.054 13.280 -1.5852 1.4023 -0.9774 22070TIP3 OH222783 10.514 5.104 12.406 0.0577 0.4189 0.2640 22070TIP3 H122784 10.544 5.169 12.343 1.1271 -1.2439 -1.0217 22070TIP3 H222785 10.458 5.153 12.466 -0.3170 2.2369 -1.4604 22071TIP3 OH222786 0.681 6.187 9.945 0.6436 0.7309 0.3340 22071TIP3 H122787 0.726 6.131 10.007 1.3540 1.7042 0.7339 22071TIP3 H222788 0.732 6.268 9.945 0.0847 1.1066 -0.7780 22072TIP3 OH222789 1.154 0.303 11.851 0.5497 0.2787 -0.3764 22072TIP3 H122790 1.081 0.264 11.898 0.1398 1.4994 0.0421 22072TIP3 H222791 1.209 0.342 11.919 -0.3992 2.6550 -0.8625 22073TIP3 OH222792 1.184 1.838 0.314 0.0984 0.3373 0.6698 22073TIP3 H122793 1.240 1.844 0.236 -0.0946 -0.2642 0.4831 22073TIP3 H222794 1.099 1.869 0.284 0.2472 0.9696 0.8788 22074TIP3 OH222795 11.614 4.871 8.731 0.5980 -0.0208 -0.2211 22074TIP3 H122796 11.643 4.949 8.779 2.1330 -0.9628 0.4554 22074TIP3 H222797 11.573 4.906 8.652 -0.6686 1.5248 1.0455 22075TIP3 OH222798 5.064 2.074 4.285 0.4791 -0.1719 0.2375 22075TIP3 H122799 5.054 2.132 4.209 0.9778 -0.7943 -0.3191 22075TIP3 H222800 5.088 2.132 4.357 -0.3374 0.4744 0.0052 22076TIP3 OH222801 2.541 7.152 13.084 0.6759 0.2328 -0.0673 22076TIP3 H122802 2.562 7.183 13.172 -0.6976 0.4458 0.2094 22076TIP3 H222803 2.565 7.059 13.084 1.5667 0.4501 0.2070 22077TIP3 OH222804 1.902 2.149 0.083 -0.4366 -0.1589 -0.0331 22077TIP3 H122805 1.987 2.130 0.121 -0.8834 -0.1308 1.0268 22077TIP3 H222806 1.915 2.143 -0.012 0.6766 -0.3771 0.1275 22078TIP3 OH222807 8.235 1.129 11.061 0.2287 -0.8077 0.1164 22078TIP3 H122808 8.296 1.144 10.989 -0.0337 -1.3685 -0.2293 22078TIP3 H222809 8.237 1.210 11.111 0.5959 -0.4982 -0.3875 22079TIP3 OH222810 0.201 4.520 12.159 0.0154 -0.3141 -0.6231 22079TIP3 H122811 0.204 4.439 12.209 -2.8167 -1.2032 -1.7212 22079TIP3 H222812 0.293 4.540 12.140 0.8991 -2.2115 1.2331 22080TIP3 OH222813 10.170 2.559 9.533 -0.3667 -0.0971 0.0582 22080TIP3 H122814 10.155 2.593 9.622 1.7188 3.4024 -0.7451 22080TIP3 H222815 10.161 2.635 9.476 -1.6792 -2.2314 -2.8656 22081TIP3 OH222816 7.553 5.544 0.667 0.7571 0.6397 0.2639 22081TIP3 H122817 7.631 5.505 0.627 0.5708 1.2447 -0.7153 22081TIP3 H222818 7.568 5.639 0.663 -0.2004 0.7837 -0.3194 22082TIP3 OH222819 4.298 5.763 3.067 -0.5424 -0.3017 -0.0690 22082TIP3 H122820 4.377 5.710 3.074 -1.2350 -1.2856 0.5071 22082TIP3 H222821 4.329 5.846 3.031 0.3403 -1.6051 -2.5835 22083TIP3 OH222822 2.457 1.621 12.349 0.0398 0.5816 -0.2880 22083TIP3 H122823 2.452 1.539 12.397 0.7534 0.4874 -0.3649 22083TIP3 H222824 2.373 1.628 12.305 -0.6534 0.6898 0.9986 22084TIP3 OH222825 7.049 8.228 12.239 0.2382 -1.2134 -0.5345 22084TIP3 H122826 6.976 8.187 12.285 -0.6956 1.6277 0.6908 22084TIP3 H222827 7.105 8.263 12.309 0.1831 0.8953 -1.4905 22085TIP3 OH222828 6.120 4.577 1.717 -0.2509 -0.2633 0.0565 22085TIP3 H122829 6.059 4.516 1.757 -0.3080 -0.7052 -0.6814 22085TIP3 H222830 6.085 4.664 1.737 -0.5422 -0.4907 0.5259 22086TIP3 OH222831 9.799 0.106 10.080 -0.1818 0.6818 -0.1950 22086TIP3 H122832 9.764 0.154 10.006 0.1732 -0.1603 -0.9263 22086TIP3 H222833 9.723 0.086 10.134 -0.3568 1.8727 0.0183 22087TIP3 OH222834 2.750 2.346 12.740 0.5079 0.1923 0.0616 22087TIP3 H122835 2.762 2.440 12.727 0.5777 0.2847 0.7717 22087TIP3 H222836 2.836 2.315 12.767 0.3749 -0.0011 0.2608 22088TIP3 OH222837 0.515 1.210 0.311 -0.2473 -0.5994 -0.8231 22088TIP3 H122838 0.544 1.216 0.402 -1.0423 -1.2166 -0.5217 22088TIP3 H222839 0.561 1.134 0.275 0.9124 0.2813 -1.2764 22089TIP3 OH222840 -0.004 7.309 12.014 0.1314 0.1029 -0.5515 22089TIP3 H122841 -0.001 7.261 11.931 -0.5180 -1.3652 0.2319 22089TIP3 H222842 0.070 7.275 12.064 -0.2546 0.0016 -0.0387 22090TIP3 OH222843 8.403 8.578 2.781 -0.3556 0.2154 -0.1511 22090TIP3 H122844 8.467 8.507 2.779 -0.5078 0.0276 0.8371 22090TIP3 H222845 8.448 8.650 2.825 -0.6735 0.2350 0.1469 22091TIP3 OH222846 5.919 1.021 2.893 -0.3184 -0.1829 0.4066 22091TIP3 H122847 6.011 1.039 2.874 0.0224 -0.1808 1.8726 22091TIP3 H222848 5.919 0.932 2.927 -0.8130 -0.0869 0.6706 22092TIP3 OH222849 6.267 1.596 0.157 0.1789 0.0204 -0.1635 22092TIP3 H122850 6.317 1.595 0.238 -0.7745 -0.8551 0.4387 22092TIP3 H222851 6.200 1.663 0.170 0.7645 0.7227 -0.7063 22093TIP3 OH222852 1.422 11.394 13.560 0.7455 0.5722 0.3043 22093TIP3 H122853 1.367 11.352 13.626 -0.0973 1.3968 0.1585 22093TIP3 H222854 1.452 11.475 13.602 -0.6848 1.6560 -0.6465 22094TIP3 OH222855 8.953 4.738 10.356 0.1017 -0.4335 0.2551 22094TIP3 H122856 8.883 4.676 10.377 -0.4755 -0.0144 -0.3994 22094TIP3 H222857 9.032 4.683 10.351 -0.2850 -1.0134 0.3610 22095TIP3 OH222858 10.550 6.107 9.782 0.0598 -0.3157 -0.2490 22095TIP3 H122859 10.602 6.027 9.773 1.1929 0.2681 0.8770 22095TIP3 H222860 10.463 6.082 9.750 -0.1218 -2.5475 1.7132 22096TIP3 OH222861 0.382 2.855 1.592 0.0170 0.0115 0.3527 22096TIP3 H122862 0.383 2.926 1.527 1.2528 0.4803 0.8407 22096TIP3 H222863 0.472 2.852 1.624 -0.7278 0.3612 2.6580 22097TIP3 OH222864 6.934 2.804 4.015 -0.2584 -0.4559 0.4988 22097TIP3 H122865 6.920 2.850 3.932 1.2780 0.4709 0.7134 22097TIP3 H222866 6.901 2.866 4.081 -0.6517 -0.8161 0.6449 22098TIP3 OH222867 2.269 1.552 0.232 -0.0557 0.2003 -0.0396 22098TIP3 H122868 2.249 1.631 0.183 0.3047 -0.7492 -1.7983 22098TIP3 H222869 2.364 1.554 0.244 0.2657 -0.9631 -1.9944 22099TIP3 OH222870 6.611 8.354 4.913 0.6698 0.0439 0.1088 22099TIP3 H122871 6.607 8.350 4.817 1.6850 0.1285 0.0532 22099TIP3 H222872 6.519 8.345 4.941 0.4505 -0.9580 -0.8352 22100TIP3 OH222873 8.057 4.551 10.299 -0.3761 0.0033 -0.1616 22100TIP3 H122874 8.129 4.488 10.297 -1.0523 -0.8656 1.1557 22100TIP3 H222875 7.978 4.497 10.301 -1.0220 0.9187 -0.1344 22101TIP3 OH222876 9.584 5.870 13.563 0.5310 0.0838 -0.3520 22101TIP3 H122877 9.604 5.931 13.635 -0.2331 0.8966 -0.8061 22101TIP3 H222878 9.664 5.819 13.552 1.2222 1.0611 -0.0063 22102TIP3 OH222879 8.157 9.745 4.099 -0.9255 0.1852 -0.0829 22102TIP3 H122880 8.252 9.746 4.099 -0.8744 -1.9312 -0.3936 22102TIP3 H222881 8.133 9.759 4.007 -0.8722 -0.4424 -0.1968 22103TIP3 OH222882 9.981 2.326 9.749 0.0076 0.1046 0.5975 22103TIP3 H122883 10.012 2.394 9.808 -0.5680 1.5649 -0.6987 22103TIP3 H222884 10.061 2.288 9.712 0.3419 -0.2628 1.6539 22104TIP3 OH222885 2.952 6.070 3.083 0.4492 0.4250 -0.6369 22104TIP3 H122886 2.874 6.087 3.136 0.5411 -0.8267 -0.0587 22104TIP3 H222887 3.025 6.078 3.144 0.8336 1.9680 -1.2601 22105TIP3 OH222888 7.136 3.745 0.808 -0.1751 0.6329 -0.6248 22105TIP3 H122889 7.057 3.698 0.835 -0.8884 1.9497 -0.3774 22105TIP3 H222890 7.204 3.677 0.806 -0.5618 0.0095 2.3281 22106TIP3 OH222891 9.433 10.225 11.870 -0.5046 -0.3775 -0.1149 22106TIP3 H122892 9.508 10.276 11.901 -1.8591 1.7169 -0.1096 22106TIP3 H222893 9.456 10.200 11.781 0.9287 -1.3377 0.4886 22107TIP3 OH222894 1.550 0.601 1.522 -0.3282 0.0698 -0.1757 22107TIP3 H122895 1.618 0.668 1.534 0.9120 -1.3654 1.1753 22107TIP3 H222896 1.514 0.587 1.610 -0.8109 -0.8136 -0.5034 22108TIP3 OH222897 4.930 3.239 1.094 0.3125 0.2490 -0.6584 22108TIP3 H122898 4.894 3.306 1.153 -0.4239 -0.0086 -0.7976 22108TIP3 H222899 5.006 3.280 1.054 0.9250 0.3736 0.5952 22109TIP3 OH222900 2.033 5.383 10.883 0.4826 -1.2038 0.5925 22109TIP3 H122901 2.070 5.307 10.838 2.4574 -0.3879 0.7504 22109TIP3 H222902 1.956 5.349 10.928 -0.5734 -2.4224 -1.9351 22110TIP3 OH222903 0.003 0.638 12.744 -0.0476 0.4276 -0.1363 22110TIP3 H122904 -0.017 0.660 12.835 0.9179 2.8836 -0.4489 22110TIP3 H222905 0.094 0.609 12.745 -0.0113 0.5316 -0.3281 22111TIP3 OH222906 10.520 2.468 11.030 0.2448 -0.1388 0.4682 22111TIP3 H122907 10.437 2.423 11.049 0.1504 1.1518 3.7844 22111TIP3 H222908 10.582 2.397 11.012 -1.1288 -1.2236 -0.1541 22112TIP3 OH222909 10.883 6.703 2.965 0.4870 0.2636 0.5288 22112TIP3 H122910 10.952 6.677 3.026 -0.8965 0.1400 2.1084 22112TIP3 H222911 10.833 6.623 2.949 2.3501 -0.4038 -3.0119 22113TIP3 OH222912 5.325 9.569 10.007 0.2006 -0.2624 -0.1829 22113TIP3 H122913 5.264 9.627 9.961 -1.0015 -3.0002 -2.3098 22113TIP3 H222914 5.294 9.570 10.098 -1.4228 0.3841 -0.7003 22114TIP3 OH222915 4.566 9.241 2.740 -0.4164 -0.4359 -0.0510 22114TIP3 H122916 4.660 9.227 2.728 -0.5465 -1.9470 0.4947 22114TIP3 H222917 4.529 9.232 2.652 0.1096 1.9841 -0.5867 22115TIP3 OH222918 1.909 3.918 13.464 0.1934 0.2288 -0.2482 22115TIP3 H122919 1.981 3.890 13.521 0.5413 -0.2812 -0.9206 22115TIP3 H222920 1.855 3.839 13.454 0.1696 0.2983 -0.6717 22116TIP3 OH222921 0.895 2.954 11.663 0.7515 0.1389 0.3220 22116TIP3 H122922 0.893 2.975 11.570 1.1824 -1.6391 -0.1376 22116TIP3 H222923 0.941 3.027 11.703 2.6563 -0.1173 -1.2173 22117TIP3 OH222924 3.968 5.780 12.751 -0.0562 0.5550 0.4058 22117TIP3 H122925 3.941 5.783 12.843 -1.3603 -1.2574 0.1270 22117TIP3 H222926 4.031 5.852 12.742 0.3657 0.5562 2.7926 22118TIP3 OH222927 6.080 3.903 13.544 0.0602 0.7771 -0.3202 22118TIP3 H122928 6.168 3.884 13.576 0.1533 1.3654 -0.2152 22118TIP3 H222929 6.042 3.817 13.525 0.0817 0.3976 1.1576 22119TIP3 OH222930 7.638 0.780 11.209 0.4531 0.4287 -0.5024 22119TIP3 H122931 7.733 0.783 11.223 0.4231 -1.7779 0.6530 22119TIP3 H222932 7.601 0.810 11.292 0.1056 1.8613 -1.1551 22120TIP3 OH222933 8.786 7.371 11.705 0.6614 0.1946 -0.5268 22120TIP3 H122934 8.694 7.344 11.694 1.0481 -0.8095 -1.4696 22120TIP3 H222935 8.784 7.430 11.780 -0.1143 -3.4777 2.7107 22121TIP3 OH222936 8.031 5.505 9.386 0.0087 -0.1702 -0.0237 22121TIP3 H122937 8.081 5.582 9.413 -0.1527 0.1146 -0.5324 22121TIP3 H222938 7.945 5.538 9.363 0.2721 -0.3220 -1.3242 22122TIP3 OH222939 6.275 8.466 13.531 -0.2176 0.5124 0.1768 22122TIP3 H122940 6.343 8.521 13.570 1.4231 -1.2407 -0.0908 22122TIP3 H222941 6.230 8.427 13.606 0.6168 -0.1176 0.3605 22123TIP3 OH222942 10.039 7.571 0.892 -0.2551 -0.3475 0.0889 22123TIP3 H122943 10.086 7.637 0.943 -1.1508 -0.6875 1.4001 22123TIP3 H222944 9.946 7.588 0.909 -0.5180 -1.7841 0.2829 22124TIP3 OH222945 6.149 3.756 1.258 -0.6723 -0.2873 -0.0732 22124TIP3 H122946 6.201 3.676 1.263 0.5496 0.4772 0.0155 22124TIP3 H222947 6.203 3.822 1.302 -2.1824 0.3360 0.9027 22125TIP3 OH222948 2.681 7.040 3.562 -0.3376 0.3724 0.3525 22125TIP3 H122949 2.751 7.102 3.585 0.4432 -1.2756 2.7487 22125TIP3 H222950 2.650 7.007 3.646 0.1346 -3.4154 -0.8112 22126TIP3 OH222951 5.427 1.123 9.984 0.2280 0.3240 0.2502 22126TIP3 H122952 5.521 1.113 9.967 0.1743 0.0177 0.1302 22126TIP3 H222953 5.385 1.058 9.927 0.0318 -0.5016 1.3094 22127TIP3 OH222954 7.909 8.433 11.453 -0.3123 -0.0664 0.1943 22127TIP3 H122955 7.878 8.440 11.363 0.9177 -0.9941 -0.3328 22127TIP3 H222956 7.967 8.357 11.453 3.5594 2.5993 0.6052 22128TIP3 OH222957 2.405 1.190 9.751 0.3697 -0.1708 0.1423 22128TIP3 H122958 2.363 1.177 9.836 0.7224 2.3789 0.7794 22128TIP3 H222959 2.498 1.177 9.767 0.3959 -0.1321 0.0237 22129TIP3 OH222960 7.442 10.875 10.743 0.3160 -0.3565 -0.0602 22129TIP3 H122961 7.501 10.938 10.701 1.3514 -1.3067 -0.0974 22129TIP3 H222962 7.363 10.876 10.690 0.5561 0.4678 -0.4160 22130TIP3 OH222963 3.020 3.945 12.959 0.4609 -0.2051 -0.1874 22130TIP3 H122964 3.030 4.016 13.023 0.3257 -0.1974 -0.1759 22130TIP3 H222965 3.028 3.987 12.874 -0.6281 -0.0092 -0.2094 22131TIP3 OH222966 8.502 5.523 4.485 0.0648 0.1595 -0.4377 22131TIP3 H122967 8.468 5.529 4.575 0.3500 -1.3782 -0.1914 22131TIP3 H222968 8.548 5.605 4.472 0.3579 0.2597 0.9861 22132TIP3 OH222969 3.998 3.866 2.668 -0.0968 -0.2093 0.6968 22132TIP3 H122970 4.068 3.808 2.698 -1.1800 -1.7248 0.4126 22132TIP3 H222971 3.925 3.807 2.650 -0.4434 0.9277 -2.0928 22133TIP3 OH222972 10.473 2.571 13.336 -0.4243 0.2265 -0.2856 22133TIP3 H122973 10.537 2.591 13.405 -0.6906 -1.9339 0.6499 22133TIP3 H222974 10.402 2.634 13.351 -1.2571 -1.2213 2.5496 22134TIP3 OH222975 8.360 4.767 12.839 -0.5981 0.3739 -0.3316 22134TIP3 H122976 8.452 4.789 12.828 -0.7025 -0.4144 -3.6877 22134TIP3 H222977 8.313 4.849 12.828 -0.4003 0.4638 -0.4957 22135TIP3 OH222978 5.785 7.699 10.468 0.1912 0.0337 -0.1906 22135TIP3 H122979 5.711 7.752 10.497 -2.5305 -3.1128 -0.7555 22135TIP3 H222980 5.795 7.721 10.375 -0.1599 0.3644 -0.1517 22136TIP3 OH222981 9.855 4.113 12.760 0.2241 -0.2012 -0.2563 22136TIP3 H122982 9.887 4.140 12.847 -1.2558 1.4391 -0.1613 22136TIP3 H222983 9.803 4.035 12.776 -0.0951 0.1296 0.3694 22137TIP3 OH222984 1.132 3.164 12.593 0.5598 0.4670 0.5903 22137TIP3 H122985 1.136 3.105 12.668 -1.5179 -0.0966 0.3160 22137TIP3 H222986 1.135 3.252 12.632 0.1358 0.1803 1.2839 22138TIP3 OH222987 10.902 1.462 3.416 0.1557 0.1224 0.2960 22138TIP3 H122988 10.868 1.407 3.346 2.1612 -0.7426 -0.0768 22138TIP3 H222989 10.881 1.414 3.496 0.4960 -0.4220 0.0695 22139TIP3 OH222990 10.840 11.390 0.575 0.4254 -0.0181 0.2033 22139TIP3 H122991 10.845 11.330 0.649 -1.9427 -0.2595 0.2481 22139TIP3 H222992 10.870 11.339 0.500 -0.0027 -0.7601 0.5242 22140TIP3 OH222993 10.822 4.711 8.672 0.2366 -0.2385 -0.0199 22140TIP3 H122994 10.870 4.629 8.663 3.2305 1.1776 1.4151 22140TIP3 H222995 10.826 4.752 8.586 -1.1512 -1.4585 -0.7024 22141TIP3 OH222996 9.955 5.051 13.370 -0.6521 0.2989 -0.7951 22141TIP3 H122997 9.901 5.013 13.440 -0.6344 -0.9999 -1.4727 22141TIP3 H222998 9.958 5.145 13.391 0.8735 -0.2555 2.0039 22142TIP3 OH222999 4.270 3.643 4.034 -0.1693 -0.2363 -0.4298 22142TIP3 H123000 4.236 3.553 4.030 -0.2954 -0.1928 -0.3583 22142TIP3 H223001 4.307 3.659 3.947 0.1475 -0.4708 -0.3389 22143TIP3 OH223002 9.395 4.359 11.536 0.1099 0.6815 -0.5418 22143TIP3 H123003 9.316 4.411 11.527 1.4737 2.9330 -0.1930 22143TIP3 H223004 9.467 4.422 11.530 1.8428 -1.0018 1.0776 22144TIP3 OH223005 4.581 1.966 10.687 -0.2030 -0.2786 -0.0440 22144TIP3 H123006 4.564 2.059 10.700 1.4963 -0.0107 0.5292 22144TIP3 H223007 4.676 1.960 10.671 -0.5104 -1.7508 -1.7147 22145TIP3 OH223008 0.653 8.685 9.093 -0.4218 0.5880 -0.0794 22145TIP3 H123009 0.745 8.708 9.082 -0.7771 1.5097 -1.5046 22145TIP3 H223010 0.608 8.769 9.101 -1.6085 0.5823 -4.1580 22146TIP3 OH223011 2.211 0.921 9.596 0.3949 0.1803 0.0608 22146TIP3 H123012 2.164 0.988 9.646 1.2876 0.6537 0.2898 22146TIP3 H223013 2.303 0.933 9.620 0.8223 0.2654 -1.4887 22147TIP3 OH223014 7.478 5.386 3.986 -0.3281 -0.0127 -0.1845 22147TIP3 H123015 7.457 5.326 3.915 0.7261 0.7485 -1.1730 22147TIP3 H223016 7.504 5.329 4.059 -1.7974 -0.8107 -0.2555 22148TIP3 OH223017 7.116 5.615 0.726 0.5831 0.3405 -0.1740 22148TIP3 H123018 7.053 5.630 0.656 1.4896 -2.7162 -1.8631 22148TIP3 H223019 7.078 5.544 0.778 1.5944 0.0400 0.1747 22149TIP3 OH223020 9.741 2.703 10.408 0.4009 0.0747 0.0587 22149TIP3 H123021 9.748 2.781 10.462 -0.8113 1.0590 -1.1295 22149TIP3 H223022 9.701 2.638 10.466 -0.6731 1.0383 0.4480 22150TIP3 OH223023 5.729 7.552 11.356 0.0226 -0.2753 0.8224 22150TIP3 H123024 5.705 7.461 11.374 0.2658 -0.1858 1.6360 22150TIP3 H223025 5.769 7.582 11.437 -0.5722 0.7372 0.7524 22151TIP3 OH223026 10.601 10.833 4.299 -0.1729 0.8852 -0.6263 22151TIP3 H123027 10.613 10.759 4.239 4.0820 0.3626 0.5491 22151TIP3 H223028 10.531 10.805 4.358 0.6966 -1.8847 -0.7557 22152TIP3 OH223029 0.378 8.512 12.220 0.0178 0.3794 0.2907 22152TIP3 H123030 0.335 8.517 12.134 0.0544 -0.4648 0.2212 22152TIP3 H223031 0.457 8.461 12.204 0.2341 0.5758 0.7467 22153TIP3 OH223032 1.212 7.419 11.683 -0.0038 0.5788 -0.2193 22153TIP3 H123033 1.254 7.427 11.769 -0.1523 0.1820 -0.1102 22153TIP3 H223034 1.118 7.424 11.701 -0.1621 -1.7936 -0.0771 22154TIP3 OH223035 0.816 8.443 1.224 -0.5091 -0.1546 -0.2315 22154TIP3 H123036 0.787 8.430 1.314 -0.5383 1.8913 0.0856 22154TIP3 H223037 0.911 8.429 1.226 -0.2385 1.6643 0.5058 22155TIP3 OH223038 0.528 2.014 10.636 -0.3338 -0.6011 -0.3784 22155TIP3 H123039 0.561 1.927 10.615 -0.5841 -0.7992 0.0524 22155TIP3 H223040 0.574 2.040 10.715 -3.0896 -2.0021 1.8472 22156TIP3 OH223041 4.058 1.527 10.511 -0.3038 -0.2078 -0.4126 22156TIP3 H123042 4.138 1.483 10.484 -0.4052 -0.4369 -0.3468 22156TIP3 H223043 4.015 1.551 10.429 -0.1280 -0.0127 -0.4462 22157TIP3 OH223044 7.689 9.135 11.599 -0.4085 -0.0944 -0.2950 22157TIP3 H123045 7.634 9.116 11.675 -1.2935 -0.3832 -1.0006 22157TIP3 H223046 7.753 9.064 11.599 -1.7249 -1.3252 -1.0402 22158TIP3 OH223047 0.829 7.793 4.345 -0.3265 -0.0874 -0.2460 22158TIP3 H123048 0.741 7.819 4.371 -0.5260 0.0532 -1.0368 22158TIP3 H223049 0.852 7.855 4.275 0.6966 0.3715 0.4768 22159TIP3 OH223050 11.286 5.066 9.204 -0.1976 -0.0324 0.2615 22159TIP3 H123051 11.347 5.048 9.133 -1.1037 1.0997 -0.8548 22159TIP3 H223052 11.202 5.031 9.174 -1.0989 2.3899 -0.2682 22160TIP3 OH223053 0.543 7.828 4.420 -0.4270 -0.6354 0.5669 22160TIP3 H123054 0.482 7.840 4.348 1.3029 1.5595 -0.6851 22160TIP3 H223055 0.553 7.915 4.458 0.9404 -1.1674 1.5241 22161TIP3 OH223056 5.318 7.596 12.991 0.1491 0.4887 0.1538 22161TIP3 H123057 5.319 7.688 13.014 -2.3140 1.8362 -3.9983 22161TIP3 H223058 5.399 7.582 12.942 -0.0215 0.7744 -0.2101 22162TIP3 OH223059 10.735 4.901 3.593 -0.4007 -0.0198 0.4018 22162TIP3 H123060 10.676 4.905 3.668 -2.3880 0.4475 -1.0846 22162TIP3 H223061 10.765 4.810 3.591 -1.2049 -0.3170 1.1262 22163TIP3 OH223062 8.693 1.278 11.862 0.5486 -0.3870 0.1465 22163TIP3 H123063 8.682 1.214 11.791 -0.7751 0.6365 -0.6217 22163TIP3 H223064 8.627 1.254 11.927 -1.5203 1.3987 -1.1344 22164TIP3 OH223065 1.235 10.435 1.126 -0.4371 -0.2921 0.3243 22164TIP3 H123066 1.290 10.406 1.053 -0.1181 -0.9045 0.7905 22164TIP3 H223067 1.263 10.525 1.143 0.5276 -0.6373 0.6374 22165TIP3 OH223068 7.531 8.049 11.820 0.5868 -0.3384 0.4033 22165TIP3 H123069 7.564 8.061 11.909 1.1983 2.1485 -0.0579 22165TIP3 H223070 7.549 7.957 11.800 2.1184 -0.5030 2.1948 22166TIP3 OH223071 6.752 9.568 3.385 0.5444 -0.2287 0.0082 22166TIP3 H123072 6.782 9.540 3.472 0.4603 -0.9740 -0.1966 22166TIP3 H223073 6.741 9.486 3.336 -1.9022 -0.0341 0.0941 22167TIP3 OH223074 11.204 8.449 4.168 0.2086 -0.3782 0.5036 22167TIP3 H123075 11.252 8.467 4.249 -0.8765 1.5598 0.7601 22167TIP3 H223076 11.168 8.361 4.181 1.5139 -0.8119 1.3674 22168TIP3 OH223077 9.205 5.420 5.426 0.3849 0.6735 -0.0380 22168TIP3 H123078 9.296 5.448 5.426 0.1764 1.3743 -0.5894 22168TIP3 H223079 9.170 5.449 5.510 0.7211 0.1959 0.2746 22169TIP3 OH223080 7.909 4.043 11.593 -0.1759 -0.8386 -0.0111 22169TIP3 H123081 7.875 4.058 11.505 -0.5219 -0.4093 0.1972 22169TIP3 H223082 7.869 4.111 11.647 0.5950 -0.6516 0.3398 22170TIP3 OH223083 1.827 4.707 10.864 -0.3268 -0.6792 0.1646 22170TIP3 H123084 1.767 4.781 10.867 -1.6167 -1.6863 0.1484 22170TIP3 H223085 1.802 4.659 10.785 1.2906 -0.4998 -0.4880 22171TIP3 OH223086 7.063 8.307 9.612 0.1161 0.8880 0.5841 22171TIP3 H123087 7.088 8.398 9.602 0.8809 0.6628 0.4057 22171TIP3 H223088 7.137 8.257 9.578 -0.0167 0.1885 1.2835 22172TIP3 OH223089 5.821 11.440 11.236 -0.3412 0.8540 -0.2350 22172TIP3 H123090 5.765 11.517 11.248 1.8280 2.4633 0.1770 22172TIP3 H223091 5.850 11.419 11.325 0.7266 0.8784 -0.5695 22173TIP3 OH223092 0.748 0.102 10.755 0.2010 0.2592 0.2743 22173TIP3 H123093 0.694 0.095 10.676 -0.4596 1.2017 0.6240 22173TIP3 H223094 0.763 0.196 10.765 1.7473 0.0343 0.3138 22174TIP3 OH223095 10.985 11.107 13.303 -0.8635 -0.1852 -0.2016 22174TIP3 H123096 10.943 11.124 13.388 0.0346 1.3735 -0.0068 22174TIP3 H223097 10.919 11.130 13.238 -2.2766 -3.3288 -0.0084 22175TIP3 OH223098 10.870 8.044 3.791 0.1183 0.4666 -0.3410 22175TIP3 H123099 10.795 8.096 3.822 0.8254 1.0207 0.4979 22175TIP3 H223100 10.940 8.108 3.779 0.8623 -0.2229 0.2208 22176TIP3 OH223101 11.123 8.820 10.237 0.2639 -0.8791 0.0220 22176TIP3 H123102 11.108 8.856 10.325 0.0537 -1.9425 0.4362 22176TIP3 H223103 11.194 8.874 10.201 -0.0571 -0.0430 0.6027 22177TIP3 OH223104 1.699 9.597 2.362 -0.1537 -0.2313 0.3711 22177TIP3 H123105 1.608 9.568 2.366 -0.6195 1.2141 0.6469 22177TIP3 H223106 1.696 9.690 2.386 0.7650 1.1242 -3.8702 22178TIP3 OH223107 0.360 4.134 1.860 0.6619 0.0147 -0.6216 22178TIP3 H123108 0.413 4.056 1.851 -0.7113 -0.8855 -1.2624 22178TIP3 H223109 0.344 4.163 1.770 1.1768 1.0583 -0.3920 22179TIP3 OH223110 3.459 4.362 9.538 -0.0454 -0.2482 -0.3526 22179TIP3 H123111 3.524 4.302 9.573 0.5614 1.9961 2.7784 22179TIP3 H223112 3.375 4.316 9.546 0.4149 -0.7894 1.7686 22180TIP3 OH223113 10.126 8.892 8.089 -0.3389 -0.1193 0.1992 22180TIP3 H123114 10.128 8.830 8.162 1.2310 -0.5198 -0.1487 22180TIP3 H223115 10.102 8.837 8.013 2.1394 -0.5895 -0.3140 22181TIP3 OH223116 8.451 9.953 8.975 0.9731 0.8547 -0.5332 22181TIP3 H123117 8.359 9.953 8.947 0.9996 1.9211 -0.6822 22181TIP3 H223118 8.501 9.970 8.895 1.2650 0.7836 -0.3690 22182TIP3 OH223119 6.374 8.306 11.612 -0.4368 0.0051 -0.4713 22182TIP3 H123120 6.356 8.288 11.704 -1.4555 2.0609 -0.2188 22182TIP3 H223121 6.468 8.324 11.609 -0.5093 0.5547 0.2989 22183TIP3 OH223122 7.718 7.087 12.130 0.5828 0.3630 -1.3374 22183TIP3 H123123 7.802 7.071 12.173 0.4275 -0.1835 -1.2281 22183TIP3 H223124 7.701 7.180 12.145 2.1913 1.0191 -3.2142 22184TIP3 OH223125 8.936 1.330 3.001 0.3740 -0.4006 0.3910 22184TIP3 H123126 9.022 1.369 3.016 0.4556 0.7137 -2.3193 22184TIP3 H223127 8.953 1.237 2.987 1.1521 -0.1761 -0.1850 22185TIP3 OH223128 9.633 1.814 1.738 -0.3705 0.3737 0.1048 22185TIP3 H123129 9.595 1.753 1.802 0.8837 -1.0309 -0.4243 22185TIP3 H223130 9.629 1.899 1.781 -2.9459 0.1247 0.5447 22186TIP3 OH223131 10.422 5.565 9.277 -0.2215 0.1884 -0.6053 22186TIP3 H123132 10.460 5.536 9.360 1.1375 0.7605 -0.9950 22186TIP3 H223133 10.382 5.487 9.240 1.1782 -0.6281 -0.4666 22187TIP3 OH223134 5.908 4.899 3.235 0.1793 0.3873 0.1713 22187TIP3 H123135 5.951 4.833 3.181 1.8054 -0.3045 2.1852 22187TIP3 H223136 5.954 4.980 3.215 -0.2149 0.4384 -0.5474 22188TIP3 OH223137 5.694 5.676 2.664 -0.1754 -0.4472 0.0141 22188TIP3 H123138 5.613 5.625 2.660 -1.1476 1.0297 -0.0358 22188TIP3 H223139 5.757 5.618 2.707 -1.4372 -1.4123 0.6308 22189TIP3 OH223140 4.225 8.484 12.151 -0.1978 0.4233 1.0520 22189TIP3 H123141 4.167 8.415 12.118 0.2360 -0.4960 2.1727 22189TIP3 H223142 4.311 8.463 12.114 -0.1364 0.5706 1.1115 22190TIP3 OH223143 3.083 9.640 10.208 -0.0496 0.6587 -0.0224 22190TIP3 H123144 2.995 9.658 10.241 -0.8775 1.7696 -2.5805 22190TIP3 H223145 3.103 9.552 10.239 -3.3445 -0.8715 -1.7534 22191TIP3 OH223146 9.062 5.624 1.933 -0.3138 0.6569 0.3040 22191TIP3 H123147 9.000 5.613 1.861 -0.7999 2.1424 0.4640 22191TIP3 H223148 9.008 5.650 2.007 0.2467 -0.3505 1.0937 22192TIP3 OH223149 5.433 7.145 10.304 0.0266 -0.5681 0.7926 22192TIP3 H123150 5.378 7.116 10.231 -0.9802 2.8900 -0.0013 22192TIP3 H223151 5.409 7.086 10.376 -3.4748 -0.4206 -0.0304 22193TIP3 OH223152 7.247 2.543 3.123 0.6572 -0.3061 0.1054 22193TIP3 H123153 7.291 2.486 3.188 3.2772 1.2251 -0.1852 22193TIP3 H223154 7.319 2.587 3.078 -1.2183 1.4384 -1.3360 22194TIP3 OH223155 4.999 2.412 0.517 -0.2879 -0.0668 -0.5528 22194TIP3 H123156 5.070 2.418 0.581 -2.4316 0.2157 1.9689 22194TIP3 H223157 4.944 2.488 0.535 -0.9862 0.0676 -2.8508 22195TIP3 OH223158 7.648 7.550 8.989 -0.5876 0.1753 0.0199 22195TIP3 H123159 7.629 7.619 8.925 0.9806 -0.0480 -0.7227 22195TIP3 H223160 7.661 7.472 8.936 -1.6585 -0.5697 0.8121 22196TIP3 OH223161 0.162 6.615 10.806 0.3475 0.1895 0.3677 22196TIP3 H123162 0.193 6.643 10.721 -0.6421 0.1333 -0.0222 22196TIP3 H223163 0.213 6.536 10.825 0.5521 0.1872 -0.1754 22197TIP3 OH223164 2.081 3.384 1.299 -0.1346 -0.1383 0.3383 22197TIP3 H123165 2.103 3.313 1.239 -0.6903 -0.7796 0.8831 22197TIP3 H223166 2.152 3.448 1.287 0.3168 -0.7296 -0.2262 22198TIP3 OH223167 4.059 7.059 2.518 -0.0790 -0.4655 -0.0687 22198TIP3 H123168 4.061 6.965 2.496 1.7075 -0.2832 -0.8159 22198TIP3 H223169 4.095 7.102 2.441 1.2087 0.6540 1.1207 22199TIP3 OH223170 5.700 2.368 3.556 0.5588 0.2757 0.0341 22199TIP3 H123171 5.674 2.436 3.619 1.3453 -0.5824 1.3543 22199TIP3 H223172 5.682 2.286 3.602 0.7221 -0.3916 -1.0658 22200TIP3 OH223173 4.794 3.278 10.162 0.1630 0.0465 -0.2030 22200TIP3 H123174 4.717 3.278 10.219 0.5722 1.8944 0.4337 22200TIP3 H223175 4.759 3.259 10.075 -0.8855 -0.0341 0.2187 22201TIP3 OH223176 8.558 10.881 0.379 -0.2764 -0.4455 -0.5187 22201TIP3 H123177 8.492 10.839 0.434 -1.2553 -0.3751 -1.6023 22201TIP3 H223178 8.549 10.975 0.398 2.0661 -0.6314 2.0734 22202TIP3 OH223179 8.724 6.298 2.930 0.1679 0.1088 0.1207 22202TIP3 H123180 8.776 6.229 2.970 -0.2361 -0.7980 -0.8663 22202TIP3 H223181 8.634 6.278 2.954 0.1449 0.9099 0.7181 22203TIP3 OH223182 8.618 0.586 0.465 1.1068 0.0492 0.2908 22203TIP3 H123183 8.568 0.505 0.460 0.4030 0.3262 1.8612 22203TIP3 H223184 8.581 0.631 0.542 0.7157 2.3581 -1.1542 22204TIP3 OH223185 8.806 7.478 12.441 0.2976 0.2793 -0.1934 22204TIP3 H123186 8.767 7.393 12.462 1.5201 -0.3816 -0.4767 22204TIP3 H223187 8.772 7.537 12.508 -1.0326 -0.2811 -0.3317 22205TIP3 OH223188 0.290 10.108 1.614 -0.7263 -0.3984 -0.5187 22205TIP3 H123189 0.318 10.033 1.562 0.4564 -1.4005 1.4346 22205TIP3 H223190 0.267 10.070 1.699 -3.1303 1.0915 -0.4287 22206TIP3 OH223191 7.952 4.165 9.481 0.0472 -0.3160 0.1584 22206TIP3 H123192 7.974 4.255 9.504 -5.7626 2.2483 -2.2124 22206TIP3 H223193 7.907 4.131 9.558 1.5965 -1.0182 0.7888 22207TIP3 OH223194 2.021 7.215 12.281 -0.2028 0.1545 -0.1951 22207TIP3 H123195 2.078 7.276 12.327 0.7614 -1.6885 1.1897 22207TIP3 H223196 2.068 7.193 12.201 0.2862 -0.0755 0.1462 22208TIP3 OH223197 7.730 5.764 3.117 0.1078 0.3974 0.0581 22208TIP3 H123198 7.807 5.813 3.146 0.4935 0.3622 -0.8880 22208TIP3 H223199 7.765 5.693 3.063 -0.5291 -0.1974 0.4045 22209TIP3 OH223200 4.081 8.980 10.027 -0.1782 0.1603 -0.3381 22209TIP3 H123201 4.093 8.959 9.934 -1.6121 0.8720 -0.7255 22209TIP3 H223202 4.112 8.903 10.074 -2.1202 -1.4368 -1.5457 22210TIP3 OH223203 10.923 2.007 3.521 -0.0804 0.6443 -0.5608 22210TIP3 H123204 10.926 2.101 3.535 -0.5085 0.3624 1.8424 22210TIP3 H223205 10.845 1.993 3.468 -1.3071 1.5037 0.9383 22211TIP3 OH223206 10.182 3.997 13.430 -0.2663 0.0257 0.3279 22211TIP3 H123207 10.277 4.013 13.425 -0.2590 -0.4219 -1.9705 22211TIP3 H223208 10.173 3.904 13.409 -1.1836 -0.1533 1.4397 22212TIP3 OH223209 1.246 4.392 12.863 -0.4852 -0.1123 0.4023 22212TIP3 H123210 1.251 4.463 12.926 -1.4323 -0.3029 0.6998 22212TIP3 H223211 1.302 4.420 12.791 -0.1813 0.5497 0.8872 22213TIP3 OH223212 0.521 6.443 10.450 0.3981 -0.1113 -0.0102 22213TIP3 H123213 0.550 6.462 10.540 -0.7960 2.6835 -0.1239 22213TIP3 H223214 0.493 6.352 10.453 0.4947 -0.1249 2.4285 22214TIP3 OH223215 9.108 8.981 12.245 0.7770 0.2242 0.4693 22214TIP3 H123216 9.159 8.957 12.167 -0.0015 0.0126 0.0195 22214TIP3 H223217 9.087 8.897 12.286 -0.0227 0.2566 0.1324 22215TIP3 OH223218 5.788 0.621 11.349 0.4482 -0.3534 0.4485 22215TIP3 H123219 5.696 0.598 11.333 0.5447 -0.4827 0.0795 22215TIP3 H223220 5.802 0.699 11.295 0.8178 -0.8783 -0.2348 22216TIP3 OH223221 8.255 7.233 3.146 -0.0940 -0.1217 -0.2139 22216TIP3 H123222 8.180 7.262 3.199 -0.4113 0.1650 -0.8146 22216TIP3 H223223 8.254 7.138 3.154 0.5557 -0.0361 1.2380 22217TIP3 OH223224 3.790 8.930 2.377 -0.3920 0.7868 0.3088 22217TIP3 H123225 3.797 8.843 2.337 -1.1341 1.0516 -0.4243 22217TIP3 H223226 3.824 8.918 2.466 -0.4660 -0.2500 0.2143 22218TIP3 OH223227 5.576 4.096 4.171 0.5071 -0.4781 0.4410 22218TIP3 H123228 5.627 4.055 4.240 0.4040 -0.3271 0.6073 22218TIP3 H223229 5.626 4.078 4.091 1.4484 0.6673 0.7432 22219TIP3 OH223230 4.305 6.432 11.671 -0.0663 -0.7786 0.4215 22219TIP3 H123231 4.267 6.476 11.747 0.4696 -0.8822 0.7500 22219TIP3 H223232 4.242 6.363 11.649 -0.4472 -0.4542 0.4818 22220TIP3 OH223233 1.230 9.474 11.669 1.1054 -0.6757 0.5403 22220TIP3 H123234 1.216 9.490 11.763 0.4938 0.5904 0.2487 22220TIP3 H223235 1.149 9.504 11.628 1.2285 -1.5571 -0.3699 22221TIP3 OH223236 8.379 6.413 0.584 0.1603 0.1223 -0.0069 22221TIP3 H123237 8.431 6.335 0.606 0.5768 0.5751 0.6496 22221TIP3 H223238 8.292 6.380 0.565 -0.1714 -0.3413 2.0912 22222TIP3 OH223239 1.595 9.037 12.571 0.4187 0.0800 -0.3314 22222TIP3 H123240 1.618 9.017 12.662 -0.1525 0.3004 -0.1283 22222TIP3 H223241 1.566 8.953 12.534 2.6319 -0.4548 -0.9526 22223TIP3 OH223242 1.146 8.548 4.297 -0.2593 0.0961 0.1317 22223TIP3 H123243 1.110 8.464 4.328 -0.1537 -0.4006 -1.0624 22223TIP3 H223244 1.082 8.579 4.233 -1.6545 2.2542 2.3777 22224TIP3 OH223245 0.700 9.445 9.441 -0.1149 -0.0978 0.3034 22224TIP3 H123246 0.694 9.373 9.379 1.8542 0.2813 -0.4108 22224TIP3 H223247 0.686 9.523 9.388 1.6003 0.2320 0.2755 22225TIP3 OH223248 1.960 5.491 4.080 0.0179 -0.5000 -0.5297 22225TIP3 H123249 1.931 5.544 4.006 0.8614 -0.9283 -1.1858 22225TIP3 H223250 1.881 5.445 4.109 -0.5527 0.4988 -0.4503 22226TIP3 OH223251 8.152 9.462 1.968 -0.3501 0.2642 0.1149 22226TIP3 H123252 8.157 9.556 1.983 -2.0363 0.2412 0.9748 22226TIP3 H223253 8.068 9.435 2.005 -0.1037 -1.5157 -0.4957 22227TIP3 OH223254 6.272 0.721 4.507 -0.0075 0.2180 -0.0241 22227TIP3 H123255 6.236 0.638 4.474 -0.2903 0.0082 0.7959 22227TIP3 H223256 6.195 0.778 4.514 -0.2535 -0.2936 1.9269 22228TIP3 OH223257 0.842 2.785 11.040 -0.1889 0.0772 0.3224 22228TIP3 H123258 0.762 2.818 11.080 0.4723 -0.2028 1.9382 22228TIP3 H223259 0.910 2.846 11.068 0.3394 -0.2872 -0.1539 22229TIP3 OH223260 0.143 10.130 3.595 0.0301 -0.1760 0.2144 22229TIP3 H123261 0.063 10.180 3.577 2.1827 3.1134 -1.1027 22229TIP3 H223262 0.146 10.064 3.526 -0.4999 1.0655 -1.0382 22230TIP3 OH223263 4.757 6.148 3.152 -0.4245 0.2291 -0.2597 22230TIP3 H123264 4.811 6.214 3.109 -0.2128 -1.0778 -2.1121 22230TIP3 H223265 4.795 6.064 3.125 -2.3482 -0.7030 -0.2538 22231TIP3 OH223266 3.660 10.457 2.086 0.2652 -0.3208 0.3527 22231TIP3 H123267 3.633 10.502 2.166 0.4122 -1.1312 0.8702 22231TIP3 H223268 3.753 10.476 2.078 0.0892 0.4463 -0.0999 22232TIP3 OH223269 6.450 3.570 13.447 -0.2501 -0.5976 0.2702 22232TIP3 H123270 6.505 3.644 13.421 -0.3248 -0.9805 -1.0367 22232TIP3 H223271 6.381 3.567 13.380 -1.5347 -0.4956 1.5466 22233TIP3 OH223272 10.663 7.250 9.266 -0.3143 -0.4905 0.2296 22233TIP3 H123273 10.718 7.294 9.330 -1.8638 1.7847 0.1272 22233TIP3 H223274 10.660 7.159 9.295 3.7794 -0.9061 -0.0504 22234TIP3 OH223275 0.060 4.181 2.227 -0.0377 0.4433 0.6077 22234TIP3 H123276 -0.036 4.188 2.229 -0.2890 -2.1390 0.3929 22234TIP3 H223277 0.087 4.246 2.162 -1.7338 0.5133 -0.0928 22235TIP3 OH223278 1.510 5.241 9.473 -0.2998 -0.3870 0.3385 22235TIP3 H123279 1.424 5.206 9.449 -0.6432 1.2794 -1.1018 22235TIP3 H223280 1.499 5.276 9.561 -1.4108 0.6279 -0.1659 22236TIP3 OH223281 2.006 2.037 3.006 -0.0885 0.1316 -0.1203 22236TIP3 H123282 1.960 2.022 2.924 -1.6089 0.1594 0.6990 22236TIP3 H223283 2.070 2.106 2.985 1.7478 -2.0039 -2.0164 22237TIP3 OH223284 8.318 3.456 2.694 -0.7532 0.0027 0.2388 22237TIP3 H123285 8.386 3.510 2.734 -0.1587 -1.4365 1.2452 22237TIP3 H223286 8.322 3.478 2.601 2.2739 -1.2206 -0.0404 22238TIP3 OH223287 11.301 11.154 4.421 0.6127 -0.8260 -0.5476 22238TIP3 H123288 11.315 11.185 4.510 -0.8206 -1.3723 -0.1160 22238TIP3 H223289 11.295 11.234 4.369 -0.7896 -0.4159 0.2086 22239TIP3 OH223290 2.025 3.239 11.030 0.8435 0.3299 0.6679 22239TIP3 H123291 2.105 3.280 11.062 0.5310 0.6895 0.9968 22239TIP3 H223292 2.017 3.158 11.079 -0.2719 1.4290 2.4469 22240TIP3 OH223293 10.114 8.209 3.335 -0.4063 -0.4388 0.0573 22240TIP3 H123294 10.157 8.210 3.249 -0.8991 -1.0512 -0.2046 22240TIP3 H223295 10.120 8.117 3.363 -2.0394 -0.6670 -0.2447 22241TIP3 OH223296 5.056 6.148 8.819 -0.2505 -0.1594 -0.6511 22241TIP3 H123297 5.094 6.236 8.812 0.2058 -0.2391 0.6203 22241TIP3 H223298 4.961 6.163 8.811 -0.1232 0.3140 -1.4430 22242TIP3 OH223299 0.067 2.511 8.964 0.2611 0.4921 -0.1309 22242TIP3 H123300 0.051 2.596 9.004 -1.2070 0.0811 0.1870 22242TIP3 H223301 0.134 2.528 8.898 1.2913 1.5452 1.1339 22243TIP3 OH223302 8.457 7.270 10.795 0.1088 -0.5550 -0.3105 22243TIP3 H123303 8.516 7.226 10.857 0.8660 1.7932 0.7698 22243TIP3 H223304 8.497 7.256 10.710 0.7169 -1.2955 0.0799 22244TIP3 OH223305 10.367 1.032 0.880 -0.3538 0.5706 0.2256 22244TIP3 H123306 10.438 1.059 0.939 -1.0546 -0.0619 1.4002 22244TIP3 H223307 10.402 1.047 0.792 0.4599 2.2063 0.7904 22245TIP3 OH223308 8.854 0.988 4.117 0.3085 0.0404 0.0615 22245TIP3 H123309 8.867 0.973 4.023 -0.2296 -0.3425 0.0485 22245TIP3 H223310 8.939 0.965 4.156 0.4926 0.0707 -0.3115 22246TIP3 OH223311 10.067 9.473 9.762 -0.4188 0.3339 0.1907 22246TIP3 H123312 10.161 9.466 9.778 -0.6079 -0.5993 0.9524 22246TIP3 H223313 10.058 9.556 9.715 0.5906 1.3519 1.6817 22247TIP3 OH223314 10.225 7.220 7.939 -0.3154 -0.7380 -0.1176 22247TIP3 H123315 10.169 7.255 8.009 -0.8749 -0.3139 -0.7661 22247TIP3 H223316 10.219 7.125 7.948 -0.2763 -0.6860 0.4895 22248TIP3 OH223317 1.063 2.995 9.077 0.2077 0.1839 0.0647 22248TIP3 H123318 1.158 3.003 9.068 0.0588 1.6557 -0.5188 22248TIP3 H223319 1.030 3.083 9.063 -1.2146 -0.1701 0.9585 22249TIP3 OH223320 9.224 11.463 1.319 0.1605 -0.1008 0.2869 22249TIP3 H123321 9.270 11.485 1.238 -1.4236 -0.5722 -0.7838 22249TIP3 H223322 9.154 11.527 1.325 -0.7567 -1.0837 0.3723 22250TIP3 OH223323 5.740 9.108 4.015 -0.0732 0.1551 -0.4004 22250TIP3 H123324 5.664 9.122 3.958 -0.6033 -0.5942 0.0989 22250TIP3 H223325 5.702 9.084 4.100 0.7054 1.0239 0.2091 22251TIP3 OH223326 3.615 2.567 4.413 0.5284 -0.3012 -0.0105 22251TIP3 H123327 3.699 2.601 4.382 -0.1754 0.6156 -0.9676 22251TIP3 H223328 3.573 2.531 4.335 -0.5624 0.5451 0.1519 22252TIP3 OH223329 7.515 2.213 2.143 0.8225 -0.4632 0.3808 22252TIP3 H123330 7.553 2.270 2.077 -1.3356 -0.0072 -0.5676 22252TIP3 H223331 7.531 2.125 2.111 -2.4079 -0.2932 -2.3384 22253TIP3 OH223332 1.578 2.127 2.652 0.6559 -0.0096 -0.2937 22253TIP3 H123333 1.647 2.175 2.606 -0.4763 1.3833 -0.5971 22253TIP3 H223334 1.525 2.195 2.694 0.2192 -1.1217 1.0257 22254TIP3 OH223335 4.589 3.203 13.015 0.4735 -0.0084 0.2718 22254TIP3 H123336 4.669 3.192 13.068 -0.9789 -1.0014 2.4272 22254TIP3 H223337 4.533 3.131 13.042 -0.7536 0.0199 -2.0184 22255TIP3 OH223338 6.784 11.330 10.599 0.1242 0.0165 0.1291 22255TIP3 H123339 6.827 11.311 10.682 -0.1189 -1.3414 -0.0367 22255TIP3 H223340 6.786 11.426 10.593 -1.6212 0.3312 2.6752 22256TIP3 OH223341 9.817 10.460 4.030 -0.2139 0.5212 0.4114 22256TIP3 H123342 9.900 10.488 3.991 -2.3062 1.1554 -4.2076 22256TIP3 H223343 9.822 10.364 4.029 0.8752 0.5399 1.4237 22257TIP3 OH223344 1.970 10.476 2.152 -0.2495 0.7424 0.2153 22257TIP3 H123345 2.014 10.463 2.069 -1.7676 -0.2839 -0.4743 22257TIP3 H223346 2.035 10.451 2.218 1.1346 2.0295 -0.5902 22258TIP3 OH223347 0.747 1.522 4.605 0.1560 -0.4038 -0.0502 22258TIP3 H123348 0.787 1.477 4.680 -0.2391 0.2542 0.5679 22258TIP3 H223349 0.705 1.599 4.643 0.4677 0.2721 -1.0335 22259TIP3 OH223350 9.142 5.355 9.002 0.1913 -0.0260 0.0784 22259TIP3 H123351 9.148 5.439 9.048 0.3074 -0.7180 1.4008 22259TIP3 H223352 9.055 5.355 8.963 0.0007 0.5009 0.4891 22260TIP3 OH223353 8.002 1.473 0.979 0.2622 0.6624 0.2098 22260TIP3 H123354 7.968 1.522 1.054 -1.3981 0.8544 -0.6286 22260TIP3 H223355 8.079 1.428 1.013 0.7422 2.3408 1.5012 22261TIP3 OH223356 8.073 2.467 13.464 0.3873 0.0769 -0.1693 22261TIP3 H123357 8.070 2.474 13.368 -1.1906 0.4736 -0.1173 22261TIP3 H223358 7.986 2.437 13.488 0.9715 -0.6524 1.1126 22262TIP3 OH223359 8.333 10.082 10.899 -0.1794 0.0373 -0.0367 22262TIP3 H123360 8.312 10.144 10.829 -0.5197 0.0309 0.0571 22262TIP3 H223361 8.396 10.129 10.954 1.5615 -0.6313 -1.3615 22263TIP3 OH223362 6.668 4.960 1.745 -0.2791 -0.2084 -0.2588 22263TIP3 H123363 6.744 4.926 1.791 -0.1643 -1.4508 -1.3245 22263TIP3 H223364 6.618 4.883 1.719 -1.4579 0.5528 -0.3313 22264TIP3 OH223365 10.649 7.601 9.171 0.2468 0.2567 0.0353 22264TIP3 H123366 10.714 7.644 9.115 -1.4905 0.8230 -1.6608 22264TIP3 H223367 10.664 7.507 9.158 1.3525 0.3521 0.4862 22265TIP3 OH223368 3.503 3.971 8.924 -0.0224 0.2045 0.8644 22265TIP3 H123369 3.534 3.911 8.856 0.8176 4.5848 -3.1723 22265TIP3 H223370 3.421 3.933 8.954 1.5494 -3.9925 0.4492 22266TIP3 OH223371 0.644 4.775 10.991 0.6142 0.1244 0.0084 22266TIP3 H123372 0.641 4.786 10.896 -0.3105 0.9631 0.1205 22266TIP3 H223373 0.655 4.864 11.026 0.6795 -0.1430 0.6934 22267TIP3 OH223374 0.310 5.167 9.977 -0.1799 -0.2462 0.2051 22267TIP3 H123375 0.245 5.228 10.012 0.0757 1.0349 -1.3912 22267TIP3 H223376 0.259 5.098 9.936 -0.5273 0.1044 0.0377 22268TIP3 OH223377 10.522 5.197 2.175 0.6450 -0.3206 -0.2698 22268TIP3 H123378 10.600 5.205 2.120 0.9091 0.2658 0.1709 22268TIP3 H223379 10.553 5.152 2.254 1.0036 1.5709 0.7298 22269TIP3 OH223380 10.368 2.628 10.856 -0.1193 -0.0766 0.1844 22269TIP3 H123381 10.421 2.604 10.932 -0.9506 0.3861 0.9343 22269TIP3 H223382 10.284 2.584 10.871 -0.7093 1.0158 0.1765 22270TIP3 OH223383 1.085 5.547 12.475 0.0295 -0.1988 0.2532 22270TIP3 H123384 1.051 5.508 12.395 0.7782 0.1518 -0.2470 22270TIP3 H223385 1.073 5.479 12.542 -0.4754 -0.5425 -0.1824 22271TIP3 OH223386 8.776 2.100 11.332 0.9282 -0.4835 -0.2335 22271TIP3 H123387 8.807 2.066 11.248 -0.5559 -0.1410 -0.9358 22271TIP3 H223388 8.691 2.060 11.345 0.7376 0.1752 0.6797 22272TIP3 OH223389 10.599 9.094 11.698 0.1247 0.1397 0.1932 22272TIP3 H123390 10.631 9.127 11.615 -0.7003 -0.3787 -0.3421 22272TIP3 H223391 10.552 9.168 11.737 -0.8240 -0.0718 -0.5218 22273TIP3 OH223392 1.705 2.987 12.955 0.0651 0.2645 0.0361 22273TIP3 H123393 1.670 2.908 12.995 -1.1513 -0.7904 -2.8587 22273TIP3 H223394 1.637 3.015 12.894 1.0612 2.7880 -0.0292 22274TIP3 OH223395 6.017 10.385 12.207 -0.4247 -0.6625 -0.1057 22274TIP3 H123396 6.005 10.310 12.150 0.0249 -0.6255 -0.2510 22274TIP3 H223397 6.108 10.379 12.237 -0.5815 -0.5435 0.4068 22275TIP3 OH223398 3.979 2.110 1.218 -0.0456 -0.8392 -1.0315 22275TIP3 H123399 3.913 2.179 1.215 0.3968 -0.4152 -1.0105 22275TIP3 H223400 3.938 2.040 1.270 0.3127 0.2546 0.7976 22276TIP3 OH223401 9.280 5.190 4.989 0.3332 -0.3223 0.6504 22276TIP3 H123402 9.363 5.227 5.017 0.4995 0.2300 -0.5242 22276TIP3 H223403 9.222 5.200 5.066 0.2991 2.5789 0.3631 22277TIP3 OH223404 9.689 5.798 12.085 0.0480 0.6177 0.5872 22277TIP3 H123405 9.779 5.798 12.120 -0.0073 0.1708 0.7399 22277TIP3 H223406 9.691 5.734 12.014 0.1457 1.4947 -0.2267 22278TIP3 OH223407 2.351 7.343 8.804 0.0126 -0.0196 0.1925 22278TIP3 H123408 2.390 7.257 8.787 -0.3062 -0.0796 -0.2290 22278TIP3 H223409 2.261 7.324 8.831 0.0829 0.1569 0.5572 22279TIP3 OH223410 1.873 10.449 12.448 0.4623 -0.0969 0.1092 22279TIP3 H123411 1.812 10.515 12.415 -0.0135 -0.2020 0.7586 22279TIP3 H223412 1.928 10.427 12.372 -1.3745 -1.2248 -0.9646 22280TIP3 OH223413 6.832 6.590 0.348 0.6892 -0.0186 0.2286 22280TIP3 H123414 6.783 6.520 0.392 0.9996 -1.1973 -1.1962 22280TIP3 H223415 6.791 6.597 0.262 -0.2190 2.5637 0.7739 22281TIP3 OH223416 3.433 11.352 11.932 0.2200 0.5816 -1.2227 22281TIP3 H123417 3.387 11.310 12.005 1.9064 0.8557 0.0515 22281TIP3 H223418 3.371 11.347 11.858 -1.1171 -0.6331 -0.0678 22282TIP3 OH223419 3.822 1.901 12.826 -0.3135 0.0817 -0.0381 22282TIP3 H123420 3.822 1.934 12.916 0.7815 -1.1387 0.4511 22282TIP3 H223421 3.892 1.949 12.783 0.8961 -1.1025 0.5163 22283TIP3 OH223422 11.509 5.299 2.577 -0.2881 0.3028 -0.3125 22283TIP3 H123423 11.524 5.393 2.564 0.7047 0.3475 1.0472 22283TIP3 H223424 11.428 5.281 2.528 -0.4896 1.8539 -0.5934 22284TIP3 OH223425 2.826 1.652 11.515 0.3811 0.1145 -0.1272 22284TIP3 H123426 2.904 1.650 11.460 0.1052 0.8128 -0.5531 22284TIP3 H223427 2.828 1.570 11.563 -0.2849 -1.3225 -2.4189 22285TIP3 OH223428 6.972 6.366 9.166 0.7198 -0.0711 0.2509 22285TIP3 H123429 6.976 6.274 9.195 0.4126 -0.5407 -1.1337 22285TIP3 H223430 7.057 6.382 9.126 0.1321 -0.3549 -1.1738 22286TIP3 OH223431 2.082 7.364 11.924 -0.0360 -0.0041 0.3228 22286TIP3 H123432 2.029 7.353 11.845 -0.4413 0.4006 0.5284 22286TIP3 H223433 2.102 7.458 11.926 0.9016 -0.1965 0.1189 22287TIP3 OH223434 0.870 9.396 10.134 -0.0911 -0.5573 0.5628 22287TIP3 H123435 0.880 9.312 10.178 -1.8291 -1.0120 0.1498 22287TIP3 H223436 0.924 9.388 10.055 -0.0196 -1.1857 0.6708 22288TIP3 OH223437 2.221 6.174 8.847 0.0208 -0.4098 -0.2921 22288TIP3 H123438 2.239 6.215 8.763 1.4601 0.2262 0.2795 22288TIP3 H223439 2.199 6.083 8.826 -1.6471 0.2143 -1.4711 22289TIP3 OH223440 3.557 9.855 8.440 -0.1270 0.0518 -0.7471 22289TIP3 H123441 3.546 9.925 8.376 0.8624 -0.0128 -1.0125 22289TIP3 H223442 3.469 9.836 8.472 -0.7891 -0.6857 -2.8832 22290TIP3 OH223443 0.829 7.014 0.092 0.1005 0.1026 -0.2442 22290TIP3 H123444 0.891 7.044 0.158 0.1813 1.4932 -0.9077 22290TIP3 H223445 0.804 6.926 0.120 1.3554 0.0380 0.7424 22291TIP3 OH223446 0.504 4.674 12.935 -0.0944 0.3607 -0.0490 22291TIP3 H123447 0.482 4.753 12.884 0.3781 0.8775 0.5328 22291TIP3 H223448 0.491 4.701 13.026 -0.2696 -0.3486 0.1403 22292TIP3 OH223449 3.844 0.482 4.671 -0.0538 -0.4034 0.7832 22292TIP3 H123450 3.823 0.406 4.725 0.5773 -2.4557 -1.6666 22292TIP3 H223451 3.917 0.454 4.616 -1.4797 0.9957 -2.0641 22293TIP3 OH223452 10.284 1.280 10.379 -0.2718 -0.5103 0.3149 22293TIP3 H123453 10.282 1.354 10.439 1.2970 -0.0373 -0.1682 22293TIP3 H223454 10.194 1.272 10.347 -0.6907 0.4723 1.2220 22294TIP3 OH223455 11.445 7.987 12.139 0.2400 -0.5623 0.2397 22294TIP3 H123456 11.523 8.027 12.177 -0.4612 0.2758 0.8307 22294TIP3 H223457 11.415 8.051 12.074 -1.4038 0.3725 1.8138 22295TIP3 OH223458 0.098 6.320 9.836 -0.4568 0.1399 0.1057 22295TIP3 H123459 0.192 6.304 9.842 -0.3716 0.8790 0.8788 22295TIP3 H223460 0.070 6.271 9.758 0.4307 -0.6845 0.2967 22296TIP3 OH223461 11.404 5.979 4.541 0.2964 -0.2992 -0.0741 22296TIP3 H123462 11.314 5.961 4.568 0.2701 -2.0957 -1.1776 22296TIP3 H223463 11.415 6.073 4.554 -2.4061 0.3564 -1.8365 22297TIP3 OH223464 2.661 10.048 4.374 0.5333 0.2574 0.8271 22297TIP3 H123465 2.625 10.040 4.285 -0.1939 -0.7649 1.1967 22297TIP3 H223466 2.708 9.966 4.389 -1.3767 -0.6547 2.2388 22298TIP3 OH223467 5.952 0.185 11.200 -0.0406 0.1346 -0.0439 22298TIP3 H123468 6.036 0.144 11.223 -1.1093 -1.4302 1.2975 22298TIP3 H223469 5.975 0.274 11.175 2.1402 -0.5831 -0.8049 22299TIP3 OH223470 1.043 5.620 2.712 -0.9668 -0.0177 0.0912 22299TIP3 H123471 1.068 5.677 2.784 -0.6392 0.4862 -0.4148 22299TIP3 H223472 0.986 5.674 2.656 -0.5338 -0.1289 -0.4710 22300TIP3 OH223473 6.830 5.507 0.608 0.0965 0.0420 0.0304 22300TIP3 H123474 6.802 5.578 0.665 0.6773 0.1442 0.1940 22300TIP3 H223475 6.896 5.546 0.551 0.8785 -0.5199 0.5455 22301TIP3 OH223476 6.011 8.849 4.117 -0.0267 0.4213 0.2713 22301TIP3 H123477 6.005 8.872 4.210 -0.2362 -2.2807 1.0029 22301TIP3 H223478 6.101 8.868 4.093 -0.0949 1.5769 0.8793 22302TIP3 OH223479 0.992 6.931 1.325 0.6262 0.0839 0.8857 22302TIP3 H123480 1.077 6.968 1.348 0.9293 -0.4466 0.6442 22302TIP3 H223481 0.991 6.844 1.366 1.1150 -0.8164 -0.9198 22303TIP3 OH223482 0.834 3.800 0.604 0.2339 -0.8426 -0.2486 22303TIP3 H123483 0.849 3.740 0.678 -1.3617 1.5257 2.1857 22303TIP3 H223484 0.917 3.845 0.593 0.2576 -0.6268 0.7174 22304TIP3 OH223485 1.970 6.503 10.727 -0.1281 0.3792 0.1242 22304TIP3 H123486 2.037 6.439 10.704 -0.2394 0.6200 -0.9017 22304TIP3 H223487 1.888 6.464 10.697 -0.4322 0.1856 1.1753 22305TIP3 OH223488 4.050 8.610 2.041 -0.4571 -0.2253 0.2140 22305TIP3 H123489 4.059 8.527 1.993 0.6016 -0.6199 1.0569 22305TIP3 H223490 4.018 8.583 2.128 0.6416 0.1660 0.7473 22306TIP3 OH223491 10.524 3.990 9.176 0.1362 0.1244 0.3953 22306TIP3 H123492 10.606 4.021 9.137 0.1713 -0.3815 0.0693 22306TIP3 H223493 10.466 3.975 9.102 -0.2316 0.4056 0.6207 22307TIP3 OH223494 10.841 8.537 9.894 -0.0757 -0.2044 -0.2113 22307TIP3 H123495 10.874 8.575 9.975 1.6824 2.4626 -2.0117 22307TIP3 H223496 10.877 8.448 9.892 1.1855 0.2461 1.1696 22308TIP3 OH223497 8.377 9.284 2.150 -0.7173 0.5400 0.3738 22308TIP3 H123498 8.374 9.189 2.156 -2.3833 0.4989 -0.4561 22308TIP3 H223499 8.352 9.315 2.237 -0.8841 0.1966 0.4516 22309TIP3 OH223500 0.958 11.134 2.730 -0.2919 0.0295 0.0567 22309TIP3 H123501 1.027 11.168 2.787 -2.0650 1.3022 1.5686 22309TIP3 H223502 0.900 11.086 2.789 -1.9968 1.0970 -0.6826 22310TIP3 OH223503 8.841 4.120 10.736 -0.2114 0.4534 0.6016 22310TIP3 H123504 8.832 4.064 10.812 -1.1142 0.2080 0.3311 22310TIP3 H223505 8.758 4.109 10.688 0.1122 1.0300 -0.1154 22311TIP3 OH223506 7.647 2.369 1.947 0.4052 0.1304 -0.4539 22311TIP3 H123507 7.715 2.312 1.984 0.0442 -0.2384 -0.3471 22311TIP3 H223508 7.649 2.351 1.853 1.3472 1.0936 -0.6441 22312TIP3 OH223509 0.434 11.381 4.498 -0.2344 1.2118 -0.1055 22312TIP3 H123510 0.371 11.330 4.549 -0.0545 0.6483 -0.4393 22312TIP3 H223511 0.407 11.472 4.510 -1.3450 0.9579 -0.5508 22313TIP3 OH223512 7.859 8.709 9.477 0.5675 0.1322 0.1777 22313TIP3 H123513 7.866 8.719 9.571 -0.2879 -0.9645 0.3782 22313TIP3 H223514 7.790 8.770 9.451 2.0666 1.8054 -0.0325 22314TIP3 OH223515 4.420 4.844 12.473 0.1050 -0.2961 0.1310 22314TIP3 H123516 4.405 4.752 12.450 -2.3224 -0.3873 1.7338 22314TIP3 H223517 4.411 4.846 12.569 -0.0765 1.6567 0.1036 22315TIP3 OH223518 9.863 1.576 12.540 0.0221 0.1894 -0.1078 22315TIP3 H123519 9.899 1.510 12.599 2.6953 -2.0067 -3.8423 22315TIP3 H223520 9.910 1.657 12.563 -0.9786 0.1782 2.3827 22316TIP3 OH223521 1.545 8.139 11.471 -0.4502 0.7205 -0.4234 22316TIP3 H123522 1.482 8.170 11.536 0.2236 0.3579 0.4151 22316TIP3 H223523 1.539 8.043 11.477 0.3407 0.6867 -0.1914 22317TIP3 OH223524 3.457 6.474 1.712 0.3123 -0.4420 -0.2634 22317TIP3 H123525 3.469 6.543 1.777 0.6169 0.7381 -1.5113 22317TIP3 H223526 3.402 6.515 1.645 0.6473 -1.3487 -1.1102 22318TIP3 OH223527 0.836 10.529 3.480 -0.6948 0.4224 0.3593 22318TIP3 H123528 0.795 10.603 3.526 0.8827 0.9162 1.0245 22318TIP3 H223529 0.891 10.570 3.413 0.4464 -0.1239 0.9405 22319TIP3 OH223530 5.832 10.023 13.465 -0.3050 -0.5358 -0.4973 22319TIP3 H123531 5.796 10.083 13.400 -0.7557 -0.5641 -0.2757 22319TIP3 H223532 5.810 9.936 13.432 -1.4302 -0.5302 0.1948 22320TIP3 OH223533 3.848 11.064 0.565 0.0315 0.1091 -0.3121 22320TIP3 H123534 3.792 11.141 0.554 -1.7387 -0.6726 2.4356 22320TIP3 H223535 3.920 11.095 0.619 -0.3953 -0.0094 0.3357 22321TIP3 OH223536 1.742 0.547 3.484 0.7966 -0.5581 -0.2863 22321TIP3 H123537 1.647 0.555 3.497 0.8695 0.2218 -0.2241 22321TIP3 H223538 1.758 0.587 3.399 1.4301 1.9766 0.9323 22322TIP3 OH223539 8.411 7.961 12.466 0.9186 0.2317 -0.2681 22322TIP3 H123540 8.409 7.871 12.497 -1.7546 0.3406 0.0662 22322TIP3 H223541 8.463 8.008 12.532 -0.3605 -0.4934 1.3173 22323TIP3 OH223542 0.876 8.871 8.998 -0.0580 0.4468 0.4723 22323TIP3 H123543 0.873 8.953 9.046 0.2633 1.5329 -1.2666 22323TIP3 H223544 0.834 8.890 8.914 0.4964 -1.0036 -0.1801 22324TIP3 OH223545 6.854 2.263 0.590 -0.8546 -0.2034 0.4770 22324TIP3 H123546 6.876 2.347 0.630 -2.4531 1.3263 -1.6335 22324TIP3 H223547 6.938 2.229 0.557 -0.3436 1.1267 0.3650 22325TIP3 OH223548 11.347 0.409 12.528 0.0717 -0.0381 0.7375 22325TIP3 H123549 11.403 0.363 12.591 0.7269 -0.6899 -0.2854 22325TIP3 H223550 11.259 0.374 12.545 -0.0710 0.9831 2.3483 22326TIP3 OH223551 8.888 2.784 3.519 0.3176 0.2467 -0.3527 22326TIP3 H123552 8.831 2.827 3.583 -2.4167 0.9073 -3.0347 22326TIP3 H223553 8.873 2.690 3.533 -0.2503 0.3808 -0.0205 22327TIP3 OH223554 9.901 9.383 2.024 -0.6816 -0.0051 0.7406 22327TIP3 H123555 9.892 9.294 2.058 -0.1495 0.0430 1.0175 22327TIP3 H223556 9.955 9.429 2.089 0.6948 -0.0184 -0.3305 22328TIP3 OH223557 3.001 5.794 1.533 0.3707 -0.7660 0.8000 22328TIP3 H123558 3.034 5.825 1.617 -0.4789 -1.3797 1.3702 22328TIP3 H223559 3.009 5.699 1.537 -0.2913 -0.8377 0.4421 22329TIP3 OH223560 3.583 7.026 4.471 0.0864 0.2731 0.3457 22329TIP3 H123561 3.622 7.033 4.558 1.4557 -0.1250 -0.2122 22329TIP3 H223562 3.494 6.994 4.486 -0.4727 2.2770 1.7430 22330TIP3 OH223563 4.628 6.632 0.694 0.2097 0.0510 -0.0407 22330TIP3 H123564 4.569 6.672 0.758 0.9716 0.8518 0.1821 22330TIP3 H223565 4.571 6.597 0.626 -0.4845 2.4784 -0.8033 22331TIP3 OH223566 6.337 7.078 10.825 0.0603 0.2563 -0.3790 22331TIP3 H123567 6.258 7.122 10.855 1.9314 2.5270 1.6257 22331TIP3 H223568 6.351 7.007 10.887 -1.5733 -1.7603 -2.1429 22332TIP3 OH223569 3.027 6.055 4.550 -0.1637 0.0260 -0.2282 22332TIP3 H123570 3.088 6.012 4.489 -0.1936 -0.6531 0.2046 22332TIP3 H223571 3.059 6.031 4.637 0.8317 2.2945 0.1071 22333TIP3 OH223572 2.840 8.049 1.624 -0.5051 -0.0890 -0.1341 22333TIP3 H123573 2.933 8.048 1.601 -0.4636 -1.0789 0.0541 22333TIP3 H223574 2.795 8.027 1.542 -0.7563 2.8910 -0.8993 22334TIP3 OH223575 2.871 6.511 3.974 0.2857 -0.4763 -0.2395 22334TIP3 H123576 2.931 6.585 3.961 -1.0096 0.4555 -1.1578 22334TIP3 H223577 2.911 6.460 4.045 0.3037 2.1013 1.7608 22335TIP3 OH223578 3.751 5.973 11.997 0.6647 -0.2164 0.0664 22335TIP3 H123579 3.686 5.915 11.957 -0.2198 0.8581 -0.1061 22335TIP3 H223580 3.819 5.982 11.930 0.2166 -0.0885 -0.3742 22336TIP3 OH223581 8.084 4.830 0.977 0.0483 0.2980 -0.6363 22336TIP3 H123582 8.068 4.889 0.903 -0.5623 -0.9030 -1.5150 22336TIP3 H223583 8.076 4.743 0.939 -1.0483 -0.3643 0.9971 22337TIP3 OH223584 11.402 10.987 12.412 -0.3333 -0.2601 0.1234 22337TIP3 H123585 11.396 11.082 12.417 -1.3902 -0.2394 -1.0120 22337TIP3 H223586 11.357 10.956 12.491 -2.3539 0.1893 -0.7698 22338TIP3 OH223587 10.075 7.993 11.201 -0.0461 -0.0539 0.0175 22338TIP3 H123588 9.985 8.002 11.231 0.2042 0.4701 0.6475 22338TIP3 H223589 10.110 7.919 11.251 -0.8816 -2.0347 -2.1564 22339TIP3 OH223590 4.349 5.707 0.849 -0.7504 0.2668 -0.5293 22339TIP3 H123591 4.434 5.663 0.860 -0.3047 0.8775 -1.4289 22339TIP3 H223592 4.370 5.801 0.854 -1.3161 0.4289 -1.1422 22340TIP3 OH223593 10.002 6.753 8.286 -0.1854 0.9372 0.0934 22340TIP3 H123594 10.082 6.716 8.322 -1.1754 0.4574 1.9559 22340TIP3 H223595 9.949 6.677 8.263 0.4972 1.2114 -2.7979 22341TIP3 OH223596 3.870 4.077 3.401 -0.5334 -0.9955 0.0712 22341TIP3 H123597 3.833 4.060 3.315 -1.1501 -2.1712 0.5423 22341TIP3 H223598 3.881 3.990 3.440 -1.2665 -0.4468 1.5738 22342TIP3 OH223599 10.590 10.940 3.947 -0.5533 -0.1238 -0.4840 22342TIP3 H123600 10.550 10.873 4.003 -0.8170 1.0954 0.8583 22342TIP3 H223601 10.520 10.966 3.888 -0.8755 -0.0343 -0.0666 22343TIP3 OH223602 4.848 7.542 11.800 -0.2354 -0.1597 0.7945 22343TIP3 H123603 4.870 7.450 11.811 -0.0388 -0.6028 -2.3224 22343TIP3 H223604 4.905 7.588 11.862 1.7252 -1.9683 0.4647 22344TIP3 OH223605 3.632 4.014 2.340 -0.4935 -0.9975 -0.2223 22344TIP3 H123606 3.638 4.097 2.388 -0.6477 0.0025 -1.8204 22344TIP3 H223607 3.539 3.992 2.342 -0.7702 -0.0481 -1.4504 22345TIP3 OH223608 7.526 9.096 10.096 -0.0885 0.0080 -0.1716 22345TIP3 H123609 7.451 9.138 10.054 -0.5444 -0.2722 0.3517 22345TIP3 H223610 7.542 9.148 10.175 0.6660 0.4389 -0.5936 22346TIP3 OH223611 1.733 6.455 12.520 -0.1433 -0.0489 -0.0376 22346TIP3 H123612 1.805 6.490 12.468 0.8099 -0.9853 0.6181 22346TIP3 H223613 1.661 6.446 12.458 0.8632 -0.8067 -1.1423 22347TIP3 OH223614 1.138 5.994 12.703 -0.0954 -0.2648 -0.1216 22347TIP3 H123615 1.073 6.035 12.760 0.7078 -0.9710 1.3453 22347TIP3 H223616 1.092 5.919 12.664 -0.7413 0.4047 -0.6590 22348TIP3 OH223617 11.490 2.228 1.384 -0.3613 0.1387 0.9529 22348TIP3 H123618 11.575 2.241 1.425 0.6565 -0.0529 -0.9874 22348TIP3 H223619 11.435 2.298 1.418 0.4801 0.1129 2.4215 22349TIP3 OH223620 2.471 8.256 4.386 0.2282 0.2572 0.3543 22349TIP3 H123621 2.419 8.176 4.388 0.6348 0.0022 2.5680 22349TIP3 H223622 2.464 8.292 4.474 2.8937 0.8070 0.4274 22350TIP3 OH223623 3.381 10.090 11.010 0.0635 0.1067 -0.1964 22350TIP3 H123624 3.289 10.076 11.035 -0.5052 2.1154 -1.0458 22350TIP3 H223625 3.397 10.182 11.029 2.0131 -0.2713 0.1599 22351TIP3 OH223626 5.270 7.606 4.185 -0.0604 0.2280 -0.3292 22351TIP3 H123627 5.353 7.598 4.138 0.0380 1.1821 -0.3471 22351TIP3 H223628 5.282 7.681 4.243 -1.4116 1.3628 -1.4423 22352TIP3 OH223629 8.381 5.663 3.818 1.1915 -0.4599 -0.0684 22352TIP3 H123630 8.398 5.661 3.913 0.9059 -0.0080 -0.0052 22352TIP3 H223631 8.438 5.595 3.782 0.1089 -1.7757 0.6220 22353TIP3 OH223632 0.245 4.853 10.569 -0.0942 -0.1762 0.2144 22353TIP3 H123633 0.327 4.816 10.536 -0.2698 0.8884 -1.5452 22353TIP3 H223634 0.181 4.837 10.499 -1.1654 -0.1340 1.1452 22354TIP3 OH223635 5.743 9.967 13.052 0.5729 -0.2274 -0.1158 22354TIP3 H123636 5.705 9.942 13.136 -1.1961 -0.7831 -1.0452 22354TIP3 H223637 5.813 10.028 13.075 1.1565 -1.5549 1.8329 22355TIP3 OH223638 4.630 1.639 0.085 -0.3908 -0.3779 0.0778 22355TIP3 H123639 4.542 1.668 0.107 -0.3579 -0.0233 -0.2403 22355TIP3 H223640 4.681 1.651 0.165 -1.0123 -2.2312 0.8085 22356TIP3 OH223641 3.104 10.493 9.748 0.3118 0.5910 -0.4790 22356TIP3 H123642 3.046 10.567 9.731 -1.1107 -0.5942 -0.9832 22356TIP3 H223643 3.093 10.436 9.672 -0.7168 -1.4297 1.0783 22357TIP3 OH223644 5.748 4.436 13.066 -0.5777 -0.6053 0.1482 22357TIP3 H123645 5.800 4.358 13.085 -1.0630 -1.0269 -0.2266 22357TIP3 H223646 5.809 4.497 13.025 0.3736 0.1186 2.5054 22358TIP3 OH223647 7.719 11.012 2.210 -0.3603 0.4810 0.9970 22358TIP3 H123648 7.789 11.077 2.199 1.6440 -1.3510 2.1560 22358TIP3 H223649 7.712 11.001 2.305 -2.0062 0.3449 0.8877 22359TIP3 OH223650 2.638 7.401 5.043 0.3255 -0.2863 0.0260 22359TIP3 H123651 2.684 7.345 5.106 0.4846 0.1702 0.3208 22359TIP3 H223652 2.640 7.352 4.961 2.8496 0.4411 -0.4201 22360TIP3 OH223653 3.177 2.836 0.527 0.4649 -0.0175 0.0666 22360TIP3 H123654 3.145 2.747 0.512 -1.5531 0.5095 0.9523 22360TIP3 H223655 3.148 2.885 0.451 -0.9990 0.4800 0.9073 22361TIP3 OH223656 2.184 7.434 2.334 0.3486 -1.1194 0.2670 22361TIP3 H123657 2.126 7.461 2.404 0.0263 -0.7088 -0.1499 22361TIP3 H223658 2.137 7.365 2.288 -0.2775 -0.0758 -0.7054 22362TIP3 OH223659 0.964 6.632 0.230 0.0895 0.1976 0.5416 22362TIP3 H123660 0.902 6.706 0.233 -0.6150 -0.4017 1.5083 22362TIP3 H223661 0.919 6.562 0.277 1.3865 -0.3600 0.9848 22363TIP3 OH223662 3.464 1.522 2.299 0.0519 -0.2802 0.0333 22363TIP3 H123663 3.475 1.538 2.393 2.3281 -1.0198 -0.0571 22363TIP3 H223664 3.416 1.599 2.267 -1.5641 -0.4112 1.9044 22364TIP3 OH223665 2.343 2.636 0.160 0.1622 0.3646 -0.3933 22364TIP3 H123666 2.336 2.717 0.210 1.1372 0.4881 -0.4211 22364TIP3 H223667 2.436 2.630 0.137 0.2723 -1.1558 0.2839 22365TIP3 OH223668 9.002 6.277 9.466 0.5602 -0.1817 0.6878 22365TIP3 H123669 9.043 6.348 9.516 -0.2560 -0.8319 2.3601 22365TIP3 H223670 9.068 6.254 9.400 1.1389 1.6027 0.5795 22366TIP3 OH223671 11.141 10.226 12.094 -0.3580 -0.0838 0.2531 22366TIP3 H123672 11.053 10.259 12.110 -0.7828 -0.7520 -0.6214 22366TIP3 H223673 11.180 10.286 12.031 0.7265 1.6059 2.3864 22367TIP3 OH223674 9.509 8.637 0.656 0.4558 0.6605 -0.0323 22367TIP3 H123675 9.438 8.693 0.687 1.9964 2.9708 -0.3995 22367TIP3 H223676 9.573 8.698 0.619 0.6989 -1.5319 -3.8446 22368TIP3 OH223677 10.738 9.671 12.792 -0.4754 0.4000 -0.2802 22368TIP3 H123678 10.648 9.702 12.789 -1.1983 -1.5894 -1.9006 22368TIP3 H223679 10.732 9.583 12.829 0.6668 -0.0661 -1.1194 22369TIP3 OH223680 1.028 11.074 3.375 -0.3653 -0.3234 -0.0348 22369TIP3 H123681 0.962 11.143 3.375 0.9025 0.9433 -0.0697 22369TIP3 H223682 1.055 11.066 3.466 -0.8266 -1.0984 0.0369 22370TIP3 OH223683 1.575 7.063 12.803 -0.2041 0.0569 -0.1666 22370TIP3 H123684 1.557 7.108 12.721 0.4191 -0.3944 -0.5643 22370TIP3 H223685 1.494 7.016 12.823 -0.6364 0.8241 -0.0823 22371TIP3 OH223686 11.019 1.974 4.011 -0.9232 -0.3899 0.2242 22371TIP3 H123687 11.045 1.900 4.066 -0.7996 -0.5809 -0.0888 22371TIP3 H223688 11.012 1.938 3.923 -1.1598 -0.0940 0.1176 22372TIP3 OH223689 0.998 10.149 1.436 0.0977 -0.0389 0.0136 22372TIP3 H123690 0.970 10.062 1.410 0.8794 0.0827 -1.3177 22372TIP3 H223691 1.055 10.179 1.365 -1.0220 1.9882 -0.1177 22373TIP3 OH223692 2.614 3.485 3.755 0.7575 0.3259 -0.1677 22373TIP3 H123693 2.639 3.393 3.760 -0.7528 -0.1596 -0.9519 22373TIP3 H223694 2.681 3.526 3.701 0.2977 -0.7921 -1.6605 22374TIP3 OH223695 6.506 10.536 10.615 -0.6269 -0.7022 0.4882 22374TIP3 H123696 6.475 10.462 10.564 0.1719 -2.5522 2.5463 22374TIP3 H223697 6.459 10.611 10.579 0.1416 -1.7386 -3.1854 22375TIP3 OH223698 11.033 5.052 13.469 0.2184 -0.2375 -0.0425 22375TIP3 H123699 10.975 5.103 13.526 -0.8833 -2.5909 1.1160 22375TIP3 H223700 10.983 5.042 13.388 -0.4884 -1.1840 0.4904 22376TIP3 OH223701 2.740 1.688 1.156 0.0869 -0.1583 -0.6755 22376TIP3 H123702 2.703 1.753 1.217 -1.4190 1.1643 -2.8158 22376TIP3 H223703 2.718 1.604 1.195 -1.1045 0.6275 0.4819 22377TIP3 OH223704 0.915 3.383 0.741 -0.6235 0.4192 0.0045 22377TIP3 H123705 0.978 3.430 0.796 3.1460 -0.9341 -2.7154 22377TIP3 H223706 0.919 3.293 0.773 0.0829 0.0234 -1.1418 22378TIP3 OH223707 1.900 4.920 0.773 0.1508 -0.7300 -0.6822 22378TIP3 H123708 1.908 4.969 0.854 1.5839 -2.1813 0.1077 22378TIP3 H223709 1.816 4.948 0.736 -1.7554 -1.7915 2.4916 22379TIP3 OH223710 7.120 2.214 3.509 -0.7434 -0.2353 0.7560 22379TIP3 H123711 7.181 2.186 3.441 -1.8630 -1.6320 0.2937 22379TIP3 H223712 7.154 2.174 3.589 0.4225 1.1923 1.0312 22380TIP3 OH223713 0.952 8.088 8.837 -0.1706 -0.2141 -0.0625 22380TIP3 H123714 0.938 8.121 8.748 1.7568 -0.5877 -0.5604 22380TIP3 H223715 1.015 8.149 8.875 -1.5491 0.3874 1.3588 22381TIP3 OH223716 6.622 7.520 3.630 0.0987 0.1718 -0.2441 22381TIP3 H123717 6.530 7.527 3.656 0.1302 -1.5043 0.4904 22381TIP3 H223718 6.621 7.460 3.556 0.7889 -2.1865 1.5363 22382TIP3 OH223719 8.010 5.740 3.119 0.1126 0.0224 0.2257 22382TIP3 H123720 8.046 5.729 3.207 0.0064 0.9508 0.3929 22382TIP3 H223721 8.034 5.659 3.073 1.1805 0.0248 0.7523 22383TIP3 OH223722 3.383 9.887 3.763 0.0417 -0.1662 -0.3967 22383TIP3 H123723 3.299 9.886 3.717 1.0235 0.2269 -2.3384 22383TIP3 H223724 3.446 9.861 3.696 1.7032 1.4683 0.4631 22384TIP3 OH223725 4.880 2.639 3.382 -0.8346 -0.1597 -0.0479 22384TIP3 H123726 4.839 2.587 3.451 0.3084 -0.3541 0.5009 22384TIP3 H223727 4.973 2.619 3.388 -0.4088 1.5966 -0.1110 22385TIP3 OH223728 3.030 2.482 2.827 0.1812 -0.2391 -0.7537 22385TIP3 H123729 3.019 2.556 2.887 0.4425 -0.6730 -0.1662 22385TIP3 H223730 3.109 2.438 2.857 -1.4529 -2.3835 0.6819 22386TIP3 OH223731 5.750 2.714 4.170 0.0366 0.1671 0.4332 22386TIP3 H123732 5.682 2.702 4.104 1.0976 -0.7896 -0.5287 22386TIP3 H223733 5.738 2.641 4.230 0.5483 -0.3186 -0.0484 22387TIP3 OH223734 2.942 5.691 12.406 0.1131 0.1810 0.2529 22387TIP3 H123735 2.989 5.725 12.483 -1.4252 2.0208 0.4583 22387TIP3 H223736 3.002 5.628 12.367 1.0889 -0.5644 2.7624 22388TIP3 OH223737 11.531 4.899 4.424 0.2614 0.0296 0.5968 22388TIP3 H123738 11.618 4.874 4.453 0.5092 -1.7174 -1.3686 22388TIP3 H223739 11.541 4.917 4.330 -1.7465 -1.8222 -0.0520 22389TIP3 OH223740 1.185 3.068 1.433 0.2301 -0.4047 -0.6507 22389TIP3 H123741 1.194 3.122 1.512 -0.5218 -0.6865 -0.3650 22389TIP3 H223742 1.231 3.117 1.365 1.2684 -0.3785 0.0608 22390TIP3 OH223743 0.487 9.611 2.436 0.0151 -0.4264 -0.1907 22390TIP3 H123744 0.514 9.598 2.346 1.2482 -2.0801 0.3588 22390TIP3 H223745 0.402 9.566 2.442 -0.6521 0.7172 -0.7855 22391TIP3 OH223746 2.823 3.571 11.055 0.0952 0.4004 0.5111 22391TIP3 H123747 2.817 3.477 11.036 0.7905 0.5443 -0.5288 22391TIP3 H223748 2.917 3.589 11.058 -0.0300 1.0456 0.8166 22392TIP3 OH223749 9.479 10.857 10.977 0.5137 0.1014 -0.1784 22392TIP3 H123750 9.551 10.919 10.975 0.7114 -0.1301 -0.3532 22392TIP3 H223751 9.521 10.772 10.992 0.4447 -0.2497 -1.7604 22393TIP3 OH223752 10.490 7.851 9.084 0.4707 -0.0726 0.4145 22393TIP3 H123753 10.514 7.800 9.162 -3.1797 -0.4027 1.5011 22393TIP3 H223754 10.430 7.917 9.117 0.0059 0.7521 -1.9433 22394TIP3 OH223755 1.130 6.954 10.642 -0.6223 -0.0120 -0.0948 22394TIP3 H123756 1.085 6.944 10.726 -1.4305 1.2475 -0.3455 22394TIP3 H223757 1.064 6.993 10.584 0.4564 0.8510 -0.7864 22395TIP3 OH223758 7.253 5.721 9.968 -0.0252 -0.3462 -0.2525 22395TIP3 H123759 7.159 5.722 9.947 0.0482 -0.4733 -0.6042 22395TIP3 H223760 7.269 5.632 9.998 0.2140 -0.6879 -1.3303 22396TIP3 OH223761 6.886 3.364 3.952 -0.0285 0.8946 0.0032 22396TIP3 H123762 6.800 3.398 3.928 -0.1490 1.5558 1.2326 22396TIP3 H223763 6.868 3.279 3.993 -0.1494 1.1783 0.5564 22397TIP3 OH223764 1.892 9.641 0.489 -0.4408 -0.4036 0.3945 22397TIP3 H123765 1.879 9.708 0.557 0.5052 0.9679 -0.7134 22397TIP3 H223766 1.958 9.679 0.431 1.4410 -3.0392 0.6318 22398TIP3 OH223767 2.341 5.878 10.992 -0.7369 0.1680 -0.3631 22398TIP3 H123768 2.346 5.964 10.949 1.7839 0.3924 0.2504 22398TIP3 H223769 2.370 5.816 10.926 2.2960 0.4187 0.5995 22399TIP3 OH223770 10.788 1.280 3.244 0.3802 0.2473 0.2888 22399TIP3 H123771 10.778 1.201 3.296 1.4698 0.1286 0.3229 22399TIP3 H223772 10.739 1.262 3.163 1.8009 -1.0468 -0.3261 22400TIP3 OH223773 11.335 3.102 1.571 -0.7435 -0.0080 0.2599 22400TIP3 H123774 11.376 3.061 1.647 -1.8770 -0.5468 0.6053 22400TIP3 H223775 11.287 3.176 1.608 -0.7795 0.1017 -0.0120 22401TIP3 OH223776 2.347 7.290 11.075 -0.1200 -0.1024 -0.2630 22401TIP3 H123777 2.262 7.329 11.096 -0.5840 -1.7561 1.1552 22401TIP3 H223778 2.335 7.196 11.089 2.2403 -0.2890 1.1258 22402TIP3 OH223779 0.023 10.662 2.656 -0.1634 0.1201 0.1336 22402TIP3 H123780 0.061 10.607 2.587 0.6346 -0.1108 0.7316 22402TIP3 H223781 0.083 10.650 2.731 -1.1797 0.1064 0.9648 22403TIP3 OH223782 9.040 6.926 2.754 -0.1461 0.8420 -0.4660 22403TIP3 H123783 9.108 6.859 2.747 -1.7818 -0.7314 -3.7470 22403TIP3 H223784 9.007 6.919 2.844 3.7186 1.5357 1.1720 22404TIP3 OH223785 10.182 4.722 13.518 -0.2557 -0.3090 -0.6288 22404TIP3 H123786 10.200 4.628 13.522 -2.0546 -0.7405 -1.3010 22404TIP3 H223787 10.162 4.747 13.608 -1.2147 -0.9304 -0.6497 22405TIP3 OH223788 0.833 4.295 10.213 0.0971 0.0003 -0.1570 22405TIP3 H123789 0.906 4.355 10.217 0.5371 -0.4076 -1.5691 22405TIP3 H223790 0.761 4.346 10.176 0.9296 -0.6873 -2.9501 22406TIP3 OH223791 7.675 2.317 11.333 0.2515 0.0767 -0.1661 22406TIP3 H123792 7.685 2.317 11.238 -2.3210 2.5727 -0.5665 22406TIP3 H223793 7.706 2.403 11.361 -1.0820 0.2313 0.9406 22407TIP3 OH223794 3.089 7.907 1.823 -0.0530 -0.5459 0.2847 22407TIP3 H123795 3.135 7.826 1.845 1.0674 0.7902 3.4014 22407TIP3 H223796 3.123 7.930 1.736 1.5197 -2.0964 0.4210 22408TIP3 OH223797 3.820 8.933 13.618 0.0672 0.0466 -0.8272 22408TIP3 H123798 3.784 8.923 13.530 -0.6893 -1.0762 -0.4076 22408TIP3 H223799 3.907 8.895 13.613 1.2434 2.6273 -1.8050 22409TIP3 OH223800 3.944 7.292 4.255 -0.1930 -0.4252 -0.1273 22409TIP3 H123801 4.003 7.322 4.325 -1.7155 -0.0646 1.0593 22409TIP3 H223802 3.863 7.271 4.300 -1.0498 -0.7221 -1.7451 22410TIP3 OH223803 6.128 0.214 2.400 0.8749 -0.7126 0.0742 22410TIP3 H123804 6.052 0.176 2.356 0.8260 1.0094 -1.4588 22410TIP3 H223805 6.124 0.180 2.489 -1.6577 -0.7372 0.0182 22411TIP3 OH223806 9.268 10.855 9.529 0.1434 0.0239 -0.0043 22411TIP3 H123807 9.197 10.799 9.560 -0.9575 1.3586 0.0277 22411TIP3 H223808 9.340 10.839 9.589 -1.0831 0.6648 1.7411 22412TIP3 OH223809 1.770 10.988 3.414 -0.4406 -0.1422 -0.1255 22412TIP3 H123810 1.828 11.004 3.489 -0.3696 -2.3595 0.3748 22412TIP3 H223811 1.830 10.968 3.342 -0.5472 -0.2767 -0.1774 22413TIP3 OH223812 3.841 0.796 12.129 0.5777 0.0616 -0.1495 22413TIP3 H123813 3.925 0.800 12.175 1.2596 1.9749 -1.4299 22413TIP3 H223814 3.779 0.840 12.188 1.2292 1.6233 -0.5849 22414TIP3 OH223815 8.672 8.905 4.122 -0.3399 -0.5028 -0.3503 22414TIP3 H123816 8.636 8.821 4.150 0.7980 -1.7686 -2.4998 22414TIP3 H223817 8.666 8.905 4.027 0.1491 1.6628 -0.4541 22415TIP3 OH223818 11.277 3.091 0.092 1.1723 0.1422 -0.0054 22415TIP3 H123819 11.353 3.092 0.150 1.0333 0.2049 0.1757 22415TIP3 H223820 11.212 3.145 0.137 0.2567 -1.6066 0.8690 22416TIP3 OH223821 1.711 9.494 10.524 -0.8473 0.3205 0.8389 22416TIP3 H123822 1.697 9.409 10.566 -0.3822 0.2777 0.9153 22416TIP3 H223823 1.696 9.558 10.594 0.2361 0.2369 1.1589 22417TIP3 OH223824 0.678 0.402 0.197 -0.8402 0.3072 -0.7042 22417TIP3 H123825 0.642 0.418 0.110 -3.3701 -1.3569 -0.0730 22417TIP3 H223826 0.695 0.308 0.199 -1.0414 0.2798 0.6456 22418TIP3 OH223827 10.873 9.143 12.508 0.1945 0.1018 -0.0316 22418TIP3 H123828 10.955 9.134 12.555 0.3732 -1.2320 -0.5451 22418TIP3 H223829 10.841 9.230 12.530 2.6900 1.4598 -1.3241 22419TIP3 OH223830 8.860 11.167 2.690 -0.1224 0.2256 0.2030 22419TIP3 H123831 8.792 11.143 2.627 0.9992 0.5253 -1.1758 22419TIP3 H223832 8.851 11.262 2.699 -0.5650 0.1259 0.8513 22420TIP3 OH223833 1.808 6.006 3.134 -0.2112 -0.0079 0.1617 22420TIP3 H123834 1.817 5.911 3.142 -0.6822 0.0690 2.0211 22420TIP3 H223835 1.723 6.026 3.173 1.1778 1.4362 2.7542 22421TIP3 OH223836 11.511 6.929 4.850 -1.0338 -0.6860 0.4093 22421TIP3 H123837 11.577 6.980 4.898 -1.1618 -0.6637 0.5632 22421TIP3 H223838 11.461 6.885 4.919 -1.1250 -0.7706 0.2895 22422TIP3 OH223839 5.205 6.701 3.116 0.3623 -0.9397 0.0575 22422TIP3 H123840 5.272 6.715 3.049 0.6441 -1.0755 0.3101 22422TIP3 H223841 5.254 6.691 3.198 0.0200 -0.7543 0.2881 22423TIP3 OH223842 10.191 1.208 3.603 -0.0596 -0.1406 -0.5168 22423TIP3 H123843 10.234 1.224 3.687 -0.4545 1.3317 -0.5622 22423TIP3 H223844 10.223 1.122 3.575 0.6477 -0.3177 0.7820 22424TIP3 OH223845 0.116 5.713 9.504 -0.1731 -0.0135 0.4337 22424TIP3 H123846 0.167 5.779 9.457 -0.9478 0.7308 0.6048 22424TIP3 H223847 0.176 5.679 9.570 1.1170 -1.4750 -1.3946 22425TIP3 OH223848 10.124 8.605 8.645 -0.1610 0.3984 0.1724 22425TIP3 H123849 10.166 8.610 8.560 -2.3794 -0.6685 -1.0822 22425TIP3 H223850 10.185 8.555 8.700 0.9795 0.4753 -0.9848 22426TIP3 OH223851 9.821 11.400 12.412 0.6306 -0.1134 -0.4896 22426TIP3 H123852 9.889 11.334 12.397 1.1995 0.4515 -0.4291 22426TIP3 H223853 9.866 11.483 12.405 -0.0736 0.2772 -0.5038 22427TIP3 OH223854 4.287 8.403 12.408 0.1112 -0.3056 0.5758 22427TIP3 H123855 4.269 8.448 12.325 -0.6158 1.4574 1.6403 22427TIP3 H223856 4.304 8.473 12.470 4.2883 -1.6221 1.2221 22428TIP3 OH223857 6.990 3.293 3.312 0.2290 -0.2294 0.0068 22428TIP3 H123858 7.068 3.346 3.325 1.3033 -0.7928 -3.2060 22428TIP3 H223859 6.931 3.349 3.261 -1.5158 0.1289 2.2283 22429TIP3 OH223860 1.693 6.009 0.382 -0.0364 -0.1494 0.0545 22429TIP3 H123861 1.614 5.973 0.341 -0.3785 0.5567 0.0789 22429TIP3 H223862 1.722 5.941 0.442 -0.6029 -0.4356 0.0107 22430TIP3 OH223863 7.975 9.593 1.088 0.6032 0.3073 0.0905 22430TIP3 H123864 7.979 9.590 0.992 1.4308 1.8251 0.0373 22430TIP3 H223865 7.943 9.507 1.113 -1.9557 0.6402 -1.6480 22431TIP3 OH223866 10.989 5.234 12.439 -0.0937 -0.2548 0.8011 22431TIP3 H123867 11.026 5.288 12.509 -0.2886 0.3385 0.4515 22431TIP3 H223868 10.923 5.180 12.483 -1.9438 1.8047 0.7314 22432TIP3 OH223869 2.552 0.854 1.873 -0.1563 -0.2017 0.0083 22432TIP3 H123870 2.522 0.846 1.783 1.2976 1.7560 -0.7147 22432TIP3 H223871 2.494 0.920 1.911 0.8748 0.9037 -0.3034 22433TIP3 OH223872 3.319 10.026 11.981 -0.2731 -0.3523 0.3547 22433TIP3 H123873 3.285 9.941 12.010 1.3949 -1.6598 -1.3149 22433TIP3 H223874 3.282 10.039 11.894 -0.1533 0.4590 0.4105 22434TIP3 OH223875 4.000 5.871 2.712 0.7263 -0.0067 -0.1186 22434TIP3 H123876 3.975 5.782 2.737 -1.4667 0.1308 -1.5235 22434TIP3 H223877 4.005 5.919 2.795 -0.0579 -0.9920 0.5234 22435TIP3 OH223878 9.297 9.704 0.681 0.0115 -0.0937 -0.1593 22435TIP3 H123879 9.276 9.797 0.686 -0.0312 -0.1293 0.3794 22435TIP3 H223880 9.351 9.687 0.759 -0.0785 -0.5455 -0.1906 22436TIP3 OH223881 3.995 10.253 0.280 0.2809 0.4017 0.1502 22436TIP3 H123882 3.937 10.212 0.344 -1.1901 0.0199 -1.3570 22436TIP3 H223883 3.935 10.298 0.219 1.4961 -0.4721 -1.7877 22437TIP3 OH223884 3.211 5.935 0.520 0.7543 0.4656 0.2733 22437TIP3 H123885 3.161 5.974 0.592 1.2242 -1.2791 1.5823 22437TIP3 H223886 3.300 5.927 0.553 1.5452 1.7280 -1.3572 22438TIP3 OH223887 7.162 8.393 11.171 -0.5876 -0.0280 -0.1662 22438TIP3 H123888 7.202 8.307 11.156 -0.6196 -0.1282 0.3015 22438TIP3 H223889 7.204 8.450 11.107 -0.9423 -0.5016 -0.8353 22439TIP3 OH223890 5.869 9.084 12.717 -0.6850 -0.0201 0.0956 22439TIP3 H123891 5.800 9.113 12.777 0.6048 1.6480 0.8423 22439TIP3 H223892 5.831 9.096 12.630 -1.4189 0.6805 0.4933 22440TIP3 OH223893 0.631 6.256 2.209 -0.2826 0.0038 0.3157 22440TIP3 H123894 0.623 6.351 2.201 0.9841 0.0165 -1.1506 22440TIP3 H223895 0.577 6.221 2.139 -0.0262 -0.3262 0.2795 22441TIP3 OH223896 2.717 4.500 2.068 -0.1377 -0.2372 -0.1237 22441TIP3 H123897 2.782 4.447 2.114 -0.0987 -0.2699 -0.2164 22441TIP3 H223898 2.756 4.587 2.062 -1.5920 0.7923 3.1217 22442TIP3 OH223899 7.249 6.225 4.367 -0.4571 -0.1961 -0.0982 22442TIP3 H123900 7.282 6.164 4.433 0.4609 1.2467 0.8626 22442TIP3 H223901 7.154 6.215 4.369 -0.6302 1.0339 2.7886 22443TIP3 OH223902 9.478 6.182 12.148 0.1513 -0.0761 -0.2130 22443TIP3 H123903 9.574 6.182 12.146 0.2094 -0.9264 1.6318 22443TIP3 H223904 9.454 6.090 12.146 -0.8080 0.0783 -3.6674 22444TIP3 OH223905 0.064 6.148 13.574 0.0991 0.1626 0.2119 22444TIP3 H123906 0.064 6.233 13.530 3.9041 -0.3111 -1.0304 22444TIP3 H223907 0.017 6.090 13.515 -1.3979 1.0602 0.4662 22445TIP3 OH223908 11.230 0.071 1.539 -0.3362 0.4105 -0.4434 22445TIP3 H123909 11.244 -0.014 1.581 0.7372 0.0130 -1.5590 22445TIP3 H223910 11.316 0.114 1.541 -0.1508 0.2469 -2.4541 22446TIP3 OH223911 0.030 4.496 1.390 -0.3722 0.4681 -0.2242 22446TIP3 H123912 0.036 4.413 1.343 1.3435 0.8573 -0.7730 22446TIP3 H223913 -0.039 4.545 1.345 -2.4644 -1.1706 1.0301 22447TIP3 OH223914 0.809 9.870 11.187 -0.0097 -0.0673 0.5030 22447TIP3 H123915 0.826 9.913 11.103 -0.1800 -1.5322 -0.3156 22447TIP3 H223916 0.877 9.904 11.246 0.8256 0.1348 -0.5437 22448TIP3 OH223917 0.453 5.847 9.758 -0.5741 0.0883 -0.5882 22448TIP3 H123918 0.476 5.828 9.849 1.7389 -1.3394 -1.3831 22448TIP3 H223919 0.409 5.767 9.727 -1.0721 0.4486 -0.8315 22449TIP3 OH223920 5.910 6.938 1.455 -0.2223 0.2059 -0.2646 22449TIP3 H123921 5.860 6.856 1.450 1.5754 -0.8868 -1.2786 22449TIP3 H223922 5.955 6.932 1.539 -1.4911 1.0517 0.5095 22450TIP3 OH223923 2.716 0.355 4.242 -0.0948 -0.1511 0.0889 22450TIP3 H123924 2.798 0.346 4.194 0.1733 0.8981 0.3309 22450TIP3 H223925 2.734 0.314 4.327 0.4588 0.8316 0.4544 22451TIP3 OH223926 1.149 3.294 9.400 0.3047 0.5909 -0.3260 22451TIP3 H123927 1.171 3.321 9.490 -0.3899 3.1946 -0.8457 22451TIP3 H223928 1.058 3.265 9.406 0.7199 -0.6904 0.0501 22452TIP3 OH223929 11.107 0.212 4.619 0.1745 0.8389 -0.4933 22452TIP3 H123930 11.086 0.119 4.616 2.1115 0.3860 -1.1957 22452TIP3 H223931 11.071 0.242 4.703 0.1815 -0.7205 0.0972 22453TIP3 OH223932 8.746 5.209 1.377 0.0196 -0.3923 1.0478 22453TIP3 H123933 8.785 5.121 1.370 2.5636 0.7134 0.1462 22453TIP3 H223934 8.667 5.204 1.323 2.2089 -1.1127 -2.3954 22454TIP3 OH223935 3.185 3.921 1.743 -0.0398 0.0028 0.2329 22454TIP3 H123936 3.159 3.852 1.804 -1.1949 0.4528 0.2571 22454TIP3 H223937 3.236 3.875 1.676 0.0739 -0.7029 0.7887 22455TIP3 OH223938 4.526 6.139 11.995 -0.1825 -0.0464 -0.3853 22455TIP3 H123939 4.558 6.049 11.994 -0.4525 -0.1558 -2.1683 22455TIP3 H223940 4.512 6.160 11.903 -0.5592 1.6709 0.0396 22456TIP3 OH223941 1.189 8.791 1.369 -0.4175 0.0012 -0.7992 22456TIP3 H123942 1.140 8.810 1.290 -1.2323 -1.2123 -0.6133 22456TIP3 H223943 1.239 8.713 1.349 1.1056 0.9357 -0.8189 22457TIP3 OH223944 10.263 5.908 13.636 -0.3947 -0.6127 0.1667 22457TIP3 H123945 10.194 5.962 13.597 -0.5987 -0.3386 0.8959 22457TIP3 H223946 10.340 5.925 13.582 -0.7377 -0.4558 -0.2846 22458TIP3 OH223947 9.490 10.509 10.811 -0.5042 0.0391 -0.1360 22458TIP3 H123948 9.556 10.563 10.856 -0.3590 1.6307 -2.1254 22458TIP3 H223949 9.415 10.509 10.870 -0.3711 2.1460 0.1079 22459TIP3 OH223950 6.907 0.548 3.189 -0.2773 -0.8388 -0.5159 22459TIP3 H123951 6.864 0.529 3.106 -1.7420 2.2148 -0.6004 22459TIP3 H223952 6.995 0.577 3.164 0.1712 -2.3187 -0.7463 22460TIP3 OH223953 8.398 6.442 12.458 0.5060 0.4997 0.0794 22460TIP3 H123954 8.442 6.517 12.498 -0.3172 0.3370 1.3454 22460TIP3 H223955 8.403 6.373 12.524 -0.1962 -0.0273 -0.4080 22461TIP3 OH223956 1.130 11.583 4.289 -0.1001 -0.1364 -0.3184 22461TIP3 H123957 1.082 11.662 4.314 2.5186 0.9168 2.0274 22461TIP3 H223958 1.065 11.514 4.289 -2.0044 1.5608 0.3953 22462TIP3 OH223959 6.696 0.469 12.486 -0.3005 0.4489 -0.3387 22462TIP3 H123960 6.601 0.474 12.491 -0.6229 -2.6912 -0.9852 22462TIP3 H223961 6.715 0.461 12.393 0.4591 -0.0809 -0.1504 22463TIP3 OH223962 6.086 3.924 13.250 0.2409 0.5891 -0.3210 22463TIP3 H123963 6.133 3.925 13.334 0.4977 1.2561 -0.4628 22463TIP3 H223964 6.124 3.998 13.202 -1.4459 1.5899 -0.1787 22464TIP3 OH223965 4.583 10.595 4.428 -0.1023 0.2386 -0.2179 22464TIP3 H123966 4.512 10.612 4.366 0.0600 0.0354 -0.4618 22464TIP3 H223967 4.646 10.543 4.378 0.1999 0.3853 0.0085 22465TIP3 OH223968 4.343 9.481 11.199 -0.4296 0.1052 -0.0038 22465TIP3 H123969 4.365 9.402 11.149 -1.1411 0.7723 -1.4383 22465TIP3 H223970 4.348 9.454 11.291 2.4188 -0.7903 -0.3181 22466TIP3 OH223971 1.146 10.943 3.153 -0.4298 -0.3718 -0.0568 22466TIP3 H123972 1.203 10.900 3.217 -0.8684 -0.3928 0.3224 22466TIP3 H223973 1.087 10.997 3.206 0.3113 0.9633 -0.5320 22467TIP3 OH223974 1.381 1.116 9.097 -0.5934 0.1964 0.3496 22467TIP3 H123975 1.400 1.159 9.014 0.3713 0.5185 0.7183 22467TIP3 H223976 1.301 1.157 9.129 -0.1199 1.1676 0.3179 22468TIP3 OH223977 5.818 8.334 3.748 0.0285 -0.3129 0.3372 22468TIP3 H123978 5.815 8.305 3.839 -0.9061 2.4574 1.2889 22468TIP3 H223979 5.726 8.335 3.720 0.2728 -0.7346 -0.5332 22469TIP3 OH223980 3.160 8.368 3.409 -0.2122 0.3836 0.8686 22469TIP3 H123981 3.091 8.307 3.436 1.3019 -1.2834 1.1292 22469TIP3 H223982 3.226 8.362 3.478 0.9352 0.7096 -0.1620 22470TIP3 OH223983 0.677 8.778 10.649 0.1178 -0.0670 0.1424 22470TIP3 H123984 0.609 8.813 10.706 0.3800 -1.7334 1.5441 22470TIP3 H223985 0.709 8.855 10.600 -0.5000 1.3199 1.8230 22471TIP3 OH223986 3.103 6.383 12.153 0.2992 -0.2961 0.1447 22471TIP3 H123987 3.023 6.434 12.159 0.5472 0.2283 -0.8123 22471TIP3 H223988 3.075 6.297 12.122 0.1388 -0.0199 -0.4817 22472TIP3 OH223989 11.246 6.201 12.479 -0.1316 0.3225 0.3356 22472TIP3 H123990 11.318 6.235 12.425 -0.0196 -0.0336 0.2590 22472TIP3 H223991 11.275 6.114 12.505 -0.9144 -0.1749 -0.4221 22473TIP3 OH223992 1.390 2.041 13.063 0.3317 0.0099 0.4341 22473TIP3 H123993 1.474 2.003 13.087 0.5029 0.6820 0.9430 22473TIP3 H223994 1.341 1.969 13.024 0.4649 -0.8482 1.7849 22474TIP3 OH223995 5.656 10.322 2.906 0.3690 0.0799 0.3731 22474TIP3 H123996 5.602 10.399 2.892 0.4607 0.0824 0.0218 22474TIP3 H223997 5.703 10.339 2.988 1.5789 1.1033 -0.4937 22475TIP3 OH223998 0.298 10.971 9.285 0.0856 0.1236 0.3303 22475TIP3 H123999 0.382 10.990 9.327 -0.7390 1.7244 1.3477 22475TIP3 H224000 0.299 11.023 9.204 0.6245 -0.9597 -0.3799 22476TIP3 OH224001 5.779 4.620 12.449 0.3885 -0.0422 0.1020 22476TIP3 H124002 5.715 4.553 12.425 0.7386 -0.6545 0.8441 22476TIP3 H224003 5.729 4.686 12.495 0.0991 0.0402 -0.3230 22477TIP3 OH224004 2.920 4.445 8.411 -0.2018 0.1662 -0.0502 22477TIP3 H124005 2.868 4.394 8.472 -0.3419 -1.1264 -1.1957 22477TIP3 H224006 2.859 4.510 8.376 -0.4791 0.0457 0.2052 22478TIP3 OH224007 3.435 1.878 2.876 0.1618 -0.0734 0.3592 22478TIP3 H124008 3.469 1.847 2.960 -1.6159 0.1905 1.2430 22478TIP3 H224009 3.398 1.800 2.834 -1.4805 0.2383 1.1477 22479TIP3 OH224010 6.873 1.614 4.853 -0.6119 0.3173 0.9754 22479TIP3 H124011 6.937 1.681 4.877 -1.2337 0.2985 2.9205 22479TIP3 H224012 6.866 1.560 4.932 -0.0755 -2.1172 -0.5464 22480TIP3 OH224013 10.235 2.630 4.164 -0.3192 -0.5329 0.1514 22480TIP3 H124014 10.216 2.643 4.072 -3.1422 1.1783 0.8433 22480TIP3 H224015 10.197 2.544 4.185 0.1875 -0.8519 -0.2223 22481TIP3 OH224016 9.842 6.893 0.563 -0.0671 -0.1067 -0.7717 22481TIP3 H124017 9.780 6.960 0.592 0.2270 -0.3031 0.3501 22481TIP3 H224018 9.812 6.812 0.604 1.0777 -0.1545 0.0341 22482TIP3 OH224019 8.080 5.253 10.387 0.3510 0.2721 -0.3587 22482TIP3 H124020 8.035 5.170 10.399 -1.4120 1.3265 0.8932 22482TIP3 H224021 8.153 5.250 10.449 -0.0150 -0.1534 0.0636 22483TIP3 OH224022 8.941 6.000 11.930 0.0792 0.5681 0.0696 22483TIP3 H124023 8.954 6.086 11.971 0.3898 0.6129 -0.1160 22483TIP3 H224024 8.887 5.952 11.992 1.1524 0.3667 0.8838 22484TIP3 OH224025 1.770 1.476 2.539 -0.3302 -0.2850 0.9605 22484TIP3 H124026 1.836 1.409 2.556 -0.3886 0.0347 2.5189 22484TIP3 H224027 1.780 1.496 2.445 -1.3404 -3.5600 0.0109 22485TIP3 OH224028 10.860 0.717 2.572 -0.4807 0.9521 -0.4210 22485TIP3 H124029 10.887 0.662 2.499 0.1899 -1.9844 1.8489 22485TIP3 H224030 10.788 0.669 2.613 -1.3999 2.9256 0.4007 22486TIP3 OH224031 3.512 2.760 -0.007 -0.0125 0.0975 -0.4742 22486TIP3 H124032 3.587 2.820 -0.004 0.6782 -0.7635 1.2595 22486TIP3 H224033 3.453 2.791 0.062 0.5900 -1.4111 0.8048 22487TIP3 OH224034 8.484 8.757 2.589 -0.1263 -0.0611 0.2658 22487TIP3 H124035 8.426 8.710 2.650 0.1209 -0.9006 -0.1352 22487TIP3 H224036 8.572 8.740 2.622 -0.0362 0.0865 0.0970 22488TIP3 OH224037 9.491 6.739 8.846 0.6573 0.5129 -0.3750 22488TIP3 H124038 9.468 6.787 8.766 1.3323 2.3314 0.4617 22488TIP3 H224039 9.578 6.770 8.868 0.8592 -0.6752 0.5776 22489TIP3 OH224040 0.200 8.017 1.553 -0.1798 0.8501 0.7762 22489TIP3 H124041 0.197 8.111 1.538 2.0973 1.3691 2.8045 22489TIP3 H224042 0.161 8.005 1.640 -0.3204 -0.0508 0.6019 22490TIP3 OH224043 1.874 11.559 12.219 0.0717 -0.3663 0.0014 22490TIP3 H124044 1.806 11.524 12.276 1.5415 0.1949 2.2656 22490TIP3 H224045 1.844 11.647 12.196 -0.6649 -0.7030 -0.3592 22491TIP3 OH224046 8.657 9.313 0.348 0.3021 0.3233 0.4613 22491TIP3 H124047 8.697 9.397 0.372 0.4194 0.3257 0.2534 22491TIP3 H224048 8.588 9.301 0.413 -0.2516 0.9726 0.0021 22492TIP3 OH224049 2.593 2.794 10.737 -0.0108 -0.0123 0.3286 22492TIP3 H124050 2.530 2.731 10.773 -0.0940 -0.5070 -0.6420 22492TIP3 H224051 2.541 2.847 10.676 0.3960 -0.1049 -0.1114 22493TIP3 OH224052 0.910 9.738 13.086 -0.0374 0.5298 -0.6902 22493TIP3 H124053 0.993 9.778 13.111 0.5735 -1.3924 0.5660 22493TIP3 H224054 0.861 9.730 13.168 -1.7285 2.1260 -1.4907 22494TIP3 OH224055 10.853 3.932 0.692 0.3156 -0.8117 0.1575 22494TIP3 H124056 10.920 3.969 0.634 -0.4431 -0.4497 -0.5098 22494TIP3 H224057 10.809 3.865 0.639 -3.0437 2.1479 -1.2533 22495TIP3 OH224058 6.633 2.059 11.818 -0.2874 -0.3422 0.2610 22495TIP3 H124059 6.719 2.088 11.849 -0.4930 -0.0193 0.5398 22495TIP3 H224060 6.616 2.113 11.741 -1.2472 1.2603 1.5307 22496TIP3 OH224061 4.911 8.871 2.779 0.2944 0.4913 0.3981 22496TIP3 H124062 4.901 8.776 2.787 0.7138 0.4577 0.5325 22496TIP3 H224063 4.994 8.883 2.732 0.3934 0.7934 0.6421 22497TIP3 OH224064 3.381 6.638 11.873 -0.0586 -0.0368 -0.3535 22497TIP3 H124065 3.340 6.644 11.959 0.1350 2.1044 -0.3506 22497TIP3 H224066 3.371 6.547 11.848 -2.7174 -0.1266 0.6750 22498TIP3 OH224067 6.578 8.622 0.378 -0.1348 0.6177 0.3634 22498TIP3 H124068 6.555 8.710 0.347 1.2462 1.0857 0.6274 22498TIP3 H224069 6.558 8.624 0.471 1.6504 1.2841 0.7561 22499TIP3 OH224070 11.110 10.969 1.208 0.5674 0.1051 -0.1459 22499TIP3 H124071 11.205 10.974 1.218 0.7229 -0.6995 -1.0734 22499TIP3 H224072 11.097 10.919 1.128 -0.6368 1.1482 -0.6385 22500TIP3 OH224073 5.723 0.447 1.069 0.1509 -0.3365 0.2074 22500TIP3 H124074 5.717 0.502 0.991 -1.0353 -1.0667 -0.2544 22500TIP3 H224075 5.810 0.407 1.064 0.5607 0.5682 -0.0819 22501TIP3 OH224076 1.536 5.737 4.533 0.4989 -0.3829 -0.2273 22501TIP3 H124077 1.571 5.772 4.451 -0.5441 -1.6397 -1.2479 22501TIP3 H224078 1.603 5.758 4.598 -0.3222 4.2753 -0.4889 22502TIP3 OH224079 9.499 5.246 12.264 -0.4575 -0.3085 -0.2710 22502TIP3 H124080 9.408 5.237 12.292 -0.3734 -2.0742 -0.4347 22502TIP3 H224081 9.494 5.293 12.181 -1.0604 1.1186 0.5472 22503TIP3 OH224082 4.326 0.855 10.607 -0.0927 0.4976 -0.1589 22503TIP3 H124083 4.360 0.776 10.649 0.1579 1.7763 2.2044 22503TIP3 H224084 4.401 0.915 10.604 -0.8620 1.4958 0.2864 22504TIP3 OH224085 4.570 11.268 4.024 -0.2636 0.2346 -0.2121 22504TIP3 H124086 4.577 11.350 4.074 1.0586 -0.0060 0.0408 22504TIP3 H224087 4.574 11.295 3.933 0.0698 0.4691 -0.1311 22505TIP3 OH224088 2.096 2.106 3.934 0.4496 -1.1324 -0.2515 22505TIP3 H124089 2.081 2.188 3.980 0.5294 -0.1636 -1.8749 22505TIP3 H224090 2.133 2.048 4.000 -0.0698 -0.0361 1.0517 22506TIP3 OH224091 7.855 6.000 3.353 -0.9015 -0.2769 0.7527 22506TIP3 H124092 7.760 5.985 3.354 -0.6373 -2.2209 0.7754 22506TIP3 H224093 7.892 5.919 3.390 0.8230 -0.2455 -0.7857 22507TIP3 OH224094 3.573 2.052 12.733 0.3249 -0.6803 -0.1458 22507TIP3 H124095 3.490 2.089 12.765 0.4178 1.5131 -2.1841 22507TIP3 H224096 3.569 1.960 12.760 -3.7236 -1.2431 -1.8226 22508TIP3 OH224097 0.488 7.554 10.354 0.5887 -0.7208 -0.3218 22508TIP3 H124098 0.530 7.593 10.430 -2.0939 -1.2573 1.5742 22508TIP3 H224099 0.406 7.603 10.344 1.1558 -0.1598 -3.4120 22509TIP3 OH224100 0.701 7.475 9.600 -0.1154 -0.0817 0.0053 22509TIP3 H124101 0.647 7.492 9.523 -0.1114 -0.2493 -0.0358 22509TIP3 H224102 0.770 7.541 9.596 0.1012 -0.3250 -0.3425 22510TIP3 OH224103 3.933 8.095 1.504 -0.0175 -0.0845 -0.0170 22510TIP3 H124104 3.907 8.014 1.550 -0.9556 -0.7519 -1.6473 22510TIP3 H224105 3.853 8.147 1.501 0.4672 0.7033 0.5858 22511TIP3 OH224106 9.096 6.399 8.345 -0.3330 -0.3593 0.0243 22511TIP3 H124107 9.064 6.476 8.298 -1.9182 -0.4795 0.8460 22511TIP3 H224108 9.162 6.361 8.287 2.7116 3.1508 0.7603 22512TIP3 OH224109 1.550 0.409 2.503 -0.1093 -0.0350 -0.4220 22512TIP3 H124110 1.483 0.357 2.547 1.0572 -0.2910 1.1484 22512TIP3 H224111 1.624 0.349 2.493 0.1326 0.4270 -1.5149 22513TIP3 OH224112 9.657 8.787 3.465 0.0781 0.2043 -0.1198 22513TIP3 H124113 9.693 8.702 3.488 0.5947 0.5905 0.5508 22513TIP3 H224114 9.647 8.833 3.549 0.0912 0.9049 -0.4899 22514TIP3 OH224115 9.457 11.341 1.161 0.0478 -0.1510 -0.0341 22514TIP3 H124116 9.459 11.274 1.093 0.7301 0.3138 -0.4798 22514TIP3 H224117 9.406 11.301 1.232 -0.3541 -0.7773 -0.6629 22515TIP3 OH224118 11.057 11.293 9.844 -0.2705 -0.6806 0.4398 22515TIP3 H124119 10.990 11.322 9.906 -0.3117 1.1244 -0.3838 22515TIP3 H224120 11.012 11.291 9.759 0.7914 1.0834 -0.2183 22516TIP3 OH224121 3.075 8.118 12.261 -0.3844 -0.8366 -0.0051 22516TIP3 H124122 3.099 8.034 12.301 1.4185 -0.7805 -0.8552 22516TIP3 H224123 3.153 8.144 12.212 -1.0338 1.1863 -0.0410 22517TIP3 OH224124 1.526 10.345 0.414 -0.7125 0.5187 -0.2478 22517TIP3 H124125 1.470 10.309 0.345 -0.4692 0.3936 -0.3781 22517TIP3 H224126 1.482 10.318 0.495 0.0373 -1.0426 -0.3161 22518TIP3 OH224127 1.642 7.048 10.205 -0.7359 0.2109 -0.7825 22518TIP3 H124128 1.713 7.059 10.141 1.4246 -0.4259 1.3520 22518TIP3 H224129 1.640 6.954 10.223 0.3895 0.5761 1.7470 22519TIP3 OH224130 8.909 7.111 2.495 -0.6249 0.0008 -0.2563 22519TIP3 H124131 8.983 7.053 2.511 -1.8545 -1.2534 1.0714 22519TIP3 H224132 8.918 7.181 2.560 -0.9736 -0.5323 0.3742 22520TIP3 OH224133 8.097 1.745 0.627 -0.5403 0.1144 0.3962 22520TIP3 H124134 8.159 1.675 0.647 -1.5747 -0.6685 0.9467 22520TIP3 H224135 8.145 1.804 0.569 1.3524 0.5238 2.2466 22521TIP3 OH224136 8.664 6.963 11.719 -0.2593 -0.0954 -0.3893 22521TIP3 H124137 8.681 6.970 11.813 -1.5615 -1.8279 0.0211 22521TIP3 H224138 8.634 7.050 11.693 1.5614 0.8465 0.4350 22522TIP3 OH224139 5.935 4.951 1.127 0.0427 -0.3842 0.2644 22522TIP3 H124140 5.895 5.018 1.072 0.7903 0.2790 0.4939 22522TIP3 H224141 5.917 4.981 1.217 -0.9339 -1.3101 0.3957 22523TIP3 OH224142 0.184 2.269 4.009 -0.3305 0.1149 -0.1993 22523TIP3 H124143 0.089 2.257 4.015 -0.3663 -0.1661 -1.1229 22523TIP3 H224144 0.203 2.263 3.915 0.7274 -0.8614 0.0476 22524TIP3 OH224145 9.921 7.650 13.042 -0.4870 -0.0124 0.3625 22524TIP3 H124146 9.983 7.617 13.107 -1.3447 -0.9803 0.7170 22524TIP3 H224147 9.931 7.745 13.044 1.1823 -0.1669 0.1964 22525TIP3 OH224148 1.657 2.114 2.164 0.8699 -0.4298 -0.0984 22525TIP3 H124149 1.684 2.187 2.108 -0.2357 0.4019 0.4101 22525TIP3 H224150 1.733 2.100 2.222 1.6450 -0.6620 -1.1465 22526TIP3 OH224151 11.620 10.712 4.922 0.1848 -0.1321 0.0252 22526TIP3 H124152 11.604 10.806 4.931 0.5308 -0.2444 2.7313 22526TIP3 H224153 11.534 10.674 4.900 0.0373 0.7735 -1.0330 22527TIP3 OH224154 9.289 7.162 2.085 -0.2424 -0.1731 -0.2892 22527TIP3 H124155 9.369 7.203 2.117 -1.5521 1.0214 1.6503 22527TIP3 H224156 9.269 7.094 2.150 0.1188 -1.7394 -1.7266 22528TIP3 OH224157 4.022 6.428 9.524 -0.0409 -0.4765 0.4324 22528TIP3 H124158 4.052 6.504 9.474 -1.1886 -0.7001 -0.6471 22528TIP3 H224159 4.035 6.353 9.464 -0.3683 -0.9057 0.8894 22529TIP3 OH224160 6.744 10.759 10.819 -0.3300 -0.0981 -0.4823 22529TIP3 H124161 6.814 10.787 10.878 -0.0368 0.7295 -1.1914 22529TIP3 H224162 6.788 10.700 10.757 -0.5548 -0.6500 -0.1273 22530TIP3 OH224163 3.959 6.891 9.676 -0.4727 0.3532 0.0652 22530TIP3 H124164 4.023 6.948 9.717 -0.9261 2.2206 -1.6725 22530TIP3 H224165 3.977 6.804 9.712 2.8898 0.8218 -0.1718 22531TIP3 OH224166 0.947 9.402 3.182 -0.0984 0.0342 -0.8639 22531TIP3 H124167 0.994 9.481 3.209 -1.1568 0.8268 -1.2896 22531TIP3 H224168 1.016 9.337 3.167 0.7321 0.6213 0.2765 22532TIP3 OH224169 0.508 3.858 10.669 0.7383 0.4389 -0.2900 22532TIP3 H124170 0.479 3.940 10.709 2.3546 0.9205 -0.0119 22532TIP3 H224171 0.503 3.874 10.575 -0.2376 0.3669 -0.2546 22533TIP3 OH224172 10.153 8.501 10.337 0.1887 0.2999 0.2961 22533TIP3 H124173 10.069 8.460 10.357 -0.2483 1.4111 0.7717 22533TIP3 H224174 10.150 8.586 10.380 1.5513 0.3724 0.3024 22534TIP3 OH224175 11.308 6.019 1.342 0.0983 -0.0767 -0.0532 22534TIP3 H124176 11.366 6.038 1.416 1.0833 -1.9946 -0.2675 22534TIP3 H224177 11.363 5.970 1.281 -1.5224 -1.2159 -0.6542 22535TIP3 OH224178 6.036 8.341 0.830 0.3953 -0.2064 -0.1127 22535TIP3 H124179 6.112 8.383 0.790 1.0910 -1.3405 -0.0034 22535TIP3 H224180 5.997 8.289 0.760 -0.1184 0.1340 -0.0876 22536TIP3 OH224181 5.947 1.293 3.603 -0.1636 0.0150 -0.4133 22536TIP3 H124182 5.919 1.296 3.694 -1.2107 -2.9847 -0.5147 22536TIP3 H224183 5.883 1.346 3.555 -1.6430 -1.1016 0.2459 22537TIP3 OH224184 0.716 6.445 9.910 0.0768 -0.1920 0.3066 22537TIP3 H124185 0.686 6.467 9.998 0.5015 -1.1474 0.7073 22537TIP3 H224186 0.720 6.529 9.864 0.3330 0.3847 1.3503 22538TIP3 OH224187 11.299 6.219 12.142 -0.5370 0.3231 -0.1008 22538TIP3 H124188 11.344 6.135 12.130 0.8497 0.9756 0.2837 22538TIP3 H224189 11.206 6.196 12.141 -0.2117 -1.1332 -0.5886 22539TIP3 OH224190 7.183 3.916 2.611 -0.5019 -1.0226 -0.1783 22539TIP3 H124191 7.247 3.985 2.593 -0.6774 -0.9691 -0.6145 22539TIP3 H224192 7.209 3.881 2.696 0.1908 -1.1032 -0.4181 22540TIP3 OH224193 3.169 10.990 12.891 0.3855 0.3162 -0.1894 22540TIP3 H124194 3.167 11.046 12.814 1.8822 -1.1715 -1.3953 22540TIP3 H224195 3.126 10.909 12.863 -0.3314 0.2550 1.0071 22541TIP3 OH224196 2.701 6.649 4.286 -0.7505 0.0102 -0.4361 22541TIP3 H124197 2.656 6.721 4.242 0.9956 2.6156 1.6942 22541TIP3 H224198 2.676 6.659 4.378 0.3464 -1.4935 0.0568 22542TIP3 OH224199 6.258 1.560 1.861 0.0300 -0.2116 -0.2748 22542TIP3 H124200 6.331 1.504 1.834 0.9030 -0.5482 2.4549 22542TIP3 H224201 6.186 1.500 1.881 0.7307 -0.4388 1.9321 22543TIP3 OH224202 9.230 0.502 11.636 -0.0259 0.5196 0.1908 22543TIP3 H124203 9.305 0.494 11.695 -0.2831 1.6128 0.6807 22543TIP3 H224204 9.174 0.427 11.658 0.0859 0.6750 1.0419 22544TIP3 OH224205 3.650 8.352 11.070 0.4238 0.2439 0.2622 22544TIP3 H124206 3.577 8.309 11.024 2.1196 -1.6359 -0.8453 22544TIP3 H224207 3.668 8.294 11.144 1.4599 0.0872 -0.0938 22545TIP3 OH224208 4.934 7.160 1.247 -0.3417 0.2235 -0.0646 22545TIP3 H124209 4.918 7.071 1.217 -0.7098 0.2638 0.0092 22545TIP3 H224210 4.852 7.206 1.230 -0.6308 0.2075 1.1913 22546TIP3 OH224211 4.651 10.544 2.928 -0.2375 -0.2487 -0.2605 22546TIP3 H124212 4.635 10.616 2.867 1.7496 -1.1521 -1.9849 22546TIP3 H224213 4.741 10.558 2.958 -0.5367 -0.9012 1.0120 22547TIP3 OH224214 7.115 4.297 1.320 0.0146 0.1073 -0.1312 22547TIP3 H124215 7.055 4.323 1.390 -0.8511 0.7924 -1.0912 22547TIP3 H224216 7.179 4.368 1.316 -1.4648 1.4367 -1.7386 22548TIP3 OH224217 3.014 5.561 11.870 -0.0803 0.4018 0.1168 22548TIP3 H124218 3.074 5.576 11.942 -0.9795 1.9728 0.5935 22548TIP3 H224219 3.029 5.635 11.810 1.0806 -1.1737 -1.6635 22549TIP3 OH224220 7.737 10.548 10.600 0.1831 -0.1412 0.2224 22549TIP3 H124221 7.766 10.467 10.557 -2.2919 0.2134 -2.4057 22549TIP3 H224222 7.659 10.522 10.650 0.0186 0.4230 0.2645 22550TIP3 OH224223 11.297 4.149 9.611 0.5223 0.2366 -0.0445 22550TIP3 H124224 11.232 4.219 9.615 1.1080 0.7931 0.0002 22550TIP3 H224225 11.344 4.165 9.529 -0.0969 -0.8136 -0.6347 22551TIP3 OH224226 10.000 8.444 12.925 0.1965 -0.1252 -0.0760 22551TIP3 H124227 9.989 8.418 13.016 0.4756 1.0894 0.3275 22551TIP3 H224228 9.925 8.501 12.907 -0.3614 -1.0850 -0.9078 22552TIP3 OH224229 2.901 1.125 11.339 -0.5831 -1.1098 0.0822 22552TIP3 H124230 2.887 1.043 11.291 0.9717 -2.2497 1.4618 22552TIP3 H224231 2.819 1.139 11.386 -1.8244 -0.4203 -2.1065 22553TIP3 OH224232 3.762 2.307 11.225 -0.0462 -0.3229 -0.0609 22553TIP3 H124233 3.749 2.214 11.204 -0.2543 0.0472 -1.6679 22553TIP3 H224234 3.705 2.353 11.164 0.4023 0.8945 0.4197 22554TIP3 OH224235 3.909 10.411 10.533 0.2015 0.0569 -0.0548 22554TIP3 H124236 3.884 10.416 10.625 -1.3169 -4.1239 -0.0475 22554TIP3 H224237 3.993 10.365 10.533 -0.4715 -1.2474 -0.7173 22555TIP3 OH224238 11.577 7.116 0.127 -0.2634 -0.1111 0.5293 22555TIP3 H124239 11.562 7.083 0.216 -1.7241 0.9709 0.7304 22555TIP3 H224240 11.495 7.097 0.081 0.1928 0.0359 -0.3672 22556TIP3 OH224241 3.747 5.763 11.484 -0.4317 0.1663 0.2156 22556TIP3 H124242 3.685 5.720 11.543 -1.6280 -0.3329 -1.3377 22556TIP3 H224243 3.765 5.698 11.416 -0.6870 1.4047 -1.0870 22557TIP3 OH224244 8.464 6.005 10.943 0.1392 -0.0251 0.0152 22557TIP3 H124245 8.478 6.031 10.852 1.4247 3.1971 1.0064 22557TIP3 H224246 8.539 5.948 10.963 0.0921 -0.3843 -0.7793 22558TIP3 OH224247 2.408 10.323 11.186 -0.5414 0.1105 0.9845 22558TIP3 H124248 2.438 10.252 11.129 -1.5395 1.3144 -1.1486 22558TIP3 H224249 2.366 10.278 11.260 0.0259 -1.5015 0.3729 22559TIP3 OH224250 7.132 6.409 11.438 -0.3110 -0.5625 -0.3716 22559TIP3 H124251 7.200 6.471 11.467 0.9269 -0.8218 -2.4806 22559TIP3 H224252 7.160 6.325 11.474 0.4644 -0.6444 -1.1179 22560TIP3 OH224253 6.734 2.671 10.657 0.2558 0.4169 0.9444 22560TIP3 H124254 6.819 2.632 10.638 0.5870 1.1314 0.9634 22560TIP3 H224255 6.746 2.765 10.645 -0.7895 0.4491 -0.0241 22561TIP3 OH224256 8.078 2.515 4.192 0.1890 0.0312 -0.2518 22561TIP3 H124257 8.033 2.436 4.223 -0.1658 0.4643 0.3629 22561TIP3 H224258 8.152 2.482 4.141 0.2570 -0.7068 0.3032 22562TIP3 OH224259 8.211 8.973 3.617 0.0604 -0.6582 -0.5868 22562TIP3 H124260 8.232 8.896 3.671 0.2716 -1.7560 -2.1695 22562TIP3 H224261 8.146 9.021 3.669 -1.7237 -3.0243 -0.4319 22563TIP3 OH224262 1.455 7.660 9.339 -0.3766 -0.2339 0.3915 22563TIP3 H124263 1.420 7.572 9.328 -1.0042 -0.2296 2.0973 22563TIP3 H224264 1.457 7.674 9.433 0.5490 1.2582 0.1888 22564TIP3 OH224265 3.406 2.436 1.232 0.5920 -0.0006 0.2522 22564TIP3 H124266 3.323 2.455 1.188 0.3864 1.1277 1.0887 22564TIP3 H224267 3.473 2.470 1.172 0.3682 0.4031 0.2233 22565TIP3 OH224268 9.394 6.154 8.897 -0.5656 0.1424 -0.0999 22565TIP3 H124269 9.354 6.068 8.905 0.1036 -0.1177 0.5682 22565TIP3 H224270 9.477 6.138 8.851 0.8224 -0.0144 2.2682 22566TIP3 OH224271 10.569 6.874 8.193 -0.0009 0.0648 0.4925 22566TIP3 H124272 10.650 6.881 8.143 -1.1441 -0.9926 -1.6803 22566TIP3 H224273 10.553 6.780 8.199 -2.2485 0.2541 -1.2869 22567TIP3 OH224274 0.030 7.508 2.772 -0.5477 -0.1019 -0.5020 22567TIP3 H124275 -0.052 7.490 2.725 -0.7432 -0.0174 -0.1968 22567TIP3 H224276 0.094 7.449 2.732 -0.5402 0.4877 -1.3701 22568TIP3 OH224277 6.574 8.373 12.804 0.4574 0.4517 0.3547 22568TIP3 H124278 6.528 8.452 12.832 -1.2215 -0.4076 0.1570 22568TIP3 H224279 6.644 8.362 12.868 -0.6677 0.8692 1.7165 22569TIP3 OH224280 2.932 8.792 0.445 -0.7887 0.2640 -0.3035 22569TIP3 H124281 2.853 8.816 0.396 -1.2420 1.7493 1.0586 22569TIP3 H224282 2.912 8.817 0.536 1.3559 0.9657 0.0330 22570TIP3 OH224283 1.540 7.266 2.643 -0.2607 -0.2054 0.1484 22570TIP3 H124284 1.445 7.267 2.658 -0.5247 0.1006 -1.3863 22570TIP3 H224285 1.554 7.332 2.575 0.9224 -0.9993 -0.3973 22571TIP3 OH224286 4.175 10.932 1.391 0.4548 0.7034 -0.0904 22571TIP3 H124287 4.149 10.865 1.328 1.4124 0.9040 -0.7174 22571TIP3 H224288 4.180 10.885 1.474 -1.0778 0.4888 -0.0768 22572TIP3 OH224289 0.412 7.558 4.026 0.3281 -0.0549 0.5367 22572TIP3 H124290 0.341 7.582 4.086 0.0529 -0.3305 0.3248 22572TIP3 H224291 0.397 7.466 4.006 0.6315 -0.0629 0.3323 22573TIP3 OH224292 4.127 4.900 10.047 0.5777 -0.1729 -0.1255 22573TIP3 H124293 4.219 4.914 10.023 1.2794 -0.1995 2.2655 22573TIP3 H224294 4.105 4.972 10.105 -0.6119 -0.6915 0.1117 22574TIP3 OH224295 3.046 10.560 9.059 0.0271 -0.2655 0.4472 22574TIP3 H124296 2.983 10.609 9.007 -1.0714 -1.6289 0.4530 22574TIP3 H224297 3.043 10.601 9.145 1.6242 1.8015 -0.3825 22575TIP3 OH224298 11.407 1.157 1.342 -0.4277 0.2482 0.5376 22575TIP3 H124299 11.496 1.144 1.308 -0.6273 0.6792 -0.1800 22575TIP3 H224300 11.397 1.252 1.344 -0.6466 0.2095 1.2197 22576TIP3 OH224301 1.806 9.515 12.229 -0.1516 0.0390 0.1281 22576TIP3 H124302 1.889 9.549 12.195 -0.0202 -1.3070 -1.0112 22576TIP3 H224303 1.814 9.524 12.324 1.5565 -0.5646 0.0848 22577TIP3 OH224304 4.353 10.965 10.413 -0.5263 0.1027 0.1691 22577TIP3 H124305 4.293 10.892 10.430 0.4346 -1.5466 -2.8910 22577TIP3 H224306 4.439 10.932 10.440 -0.2928 0.7536 0.2546 22578TIP3 OH224307 7.867 6.391 0.631 -0.4263 0.3713 0.8116 22578TIP3 H124308 7.802 6.321 0.641 -0.1623 -0.4157 -2.1013 22578TIP3 H224309 7.823 6.470 0.663 -1.7250 -0.6456 1.6179 22579TIP3 OH224310 5.115 8.659 13.502 0.2340 0.1014 -0.4264 22579TIP3 H124311 5.102 8.657 13.596 0.6379 -1.9816 -0.3609 22579TIP3 H224312 5.168 8.738 13.487 0.5027 0.2520 1.1263 22580TIP3 OH224313 9.559 10.026 0.612 -0.0826 0.0753 0.2402 22580TIP3 H124314 9.492 10.085 0.647 -0.1118 -0.9357 1.9615 22580TIP3 H224315 9.632 10.033 0.673 0.8202 0.0202 -0.7946 22581TIP3 OH224316 9.648 0.092 10.327 -0.4037 -0.0391 -0.2707 22581TIP3 H124317 9.608 0.153 10.389 -0.3243 -0.8222 0.5643 22581TIP3 H224318 9.737 0.078 10.360 -0.7604 -1.4229 0.1705 22582TIP3 OH224319 9.952 8.162 0.790 -0.9827 0.0227 0.2053 22582TIP3 H124320 9.856 8.164 0.800 -1.0890 0.6543 -0.8228 22582TIP3 H224321 9.968 8.091 0.727 -0.6863 -0.6774 1.0370 22583TIP3 OH224322 10.888 7.629 4.140 -0.4901 0.2921 0.2205 22583TIP3 H124323 10.794 7.610 4.151 -0.5512 -0.2499 -1.1204 22583TIP3 H224324 10.891 7.717 4.105 -0.6514 -0.5495 -2.0530 22584TIP3 OH224325 10.690 0.722 9.877 -0.1453 0.0382 0.0618 22584TIP3 H124326 10.653 0.787 9.936 1.0747 -0.9954 2.0935 22584TIP3 H224327 10.625 0.652 9.874 0.3013 -0.4619 1.2591 22585TIP3 OH224328 8.184 7.861 10.932 0.2835 0.2589 -0.2491 22585TIP3 H124329 8.186 7.954 10.909 0.0295 0.3155 -0.0620 22585TIP3 H224330 8.246 7.853 11.005 1.2416 0.0407 -1.0763 22586TIP3 OH224331 10.911 5.823 0.910 0.4920 0.1332 -0.0317 22586TIP3 H124332 11.001 5.856 0.905 -0.4484 3.4309 1.7740 22586TIP3 H224333 10.879 5.825 0.820 1.6834 0.6463 -0.4580 22587TIP3 OH224334 5.445 8.617 4.359 0.7567 -0.1773 -0.4747 22587TIP3 H124335 5.461 8.617 4.264 0.1050 0.3709 -0.5898 22587TIP3 H224336 5.481 8.701 4.389 2.3039 -0.9772 0.0140 22588TIP3 OH224337 3.406 9.184 9.684 0.2100 -0.5796 -0.8731 22588TIP3 H124338 3.348 9.246 9.639 -0.0016 0.1655 0.3709 22588TIP3 H224339 3.482 9.175 9.625 0.6124 1.4899 -0.7414 22589TIP3 OH224340 9.997 0.966 12.271 0.0997 0.0858 -0.4195 22589TIP3 H124341 9.981 1.041 12.214 -0.5300 -0.8210 -1.4647 22589TIP3 H224342 9.941 0.982 12.348 0.4312 0.9737 -0.3488 22590TIP3 OH224343 4.244 3.200 2.936 0.6476 0.2009 -0.0254 22590TIP3 H124344 4.203 3.126 2.980 -0.1622 0.3863 -0.4455 22590TIP3 H224345 4.199 3.205 2.851 0.3966 1.4181 0.1601 22591TIP3 OH224346 3.916 3.951 8.988 0.0359 0.6370 0.0597 22591TIP3 H124347 3.857 4.023 8.968 -0.8105 0.4847 1.8001 22591TIP3 H224348 3.884 3.878 8.934 -1.8167 0.3773 1.4083 22592TIP3 OH224349 0.714 10.684 12.533 -0.2330 0.2213 -0.3483 22592TIP3 H124350 0.682 10.773 12.544 -0.3761 0.0472 0.7693 22592TIP3 H224351 0.731 10.676 12.439 -3.6854 0.2227 -1.0831 22593TIP3 OH224352 10.542 10.599 2.354 -0.6313 0.4672 -0.9285 22593TIP3 H124353 10.494 10.518 2.340 -1.3484 0.7984 -0.4375 22593TIP3 H224354 10.562 10.631 2.266 -0.9687 0.1240 -1.1295 22594TIP3 OH224355 0.643 6.546 13.428 0.3718 -0.0672 0.5145 22594TIP3 H124356 0.711 6.533 13.494 1.3271 0.9259 -0.2399 22594TIP3 H224357 0.608 6.632 13.447 -0.5744 -0.4998 0.7847 22595TIP3 OH224358 10.292 0.816 3.706 -0.8212 0.8799 0.1104 22595TIP3 H124359 10.261 0.732 3.739 0.9219 0.0479 -0.2570 22595TIP3 H224360 10.237 0.881 3.750 -2.0638 -0.4250 0.5522 22596TIP3 OH224361 2.956 9.253 12.940 0.4947 -0.2507 -0.1025 22596TIP3 H124362 3.001 9.327 12.981 0.7368 -0.8130 0.6548 22596TIP3 H224363 2.951 9.186 13.008 -0.9784 -0.4244 -0.3591 22597TIP3 OH224364 4.816 3.301 4.407 0.1183 0.1456 0.2125 22597TIP3 H124365 4.816 3.238 4.479 -3.7524 -0.9054 -0.5084 22597TIP3 H224366 4.782 3.382 4.445 -2.1084 -0.4638 -0.3694 22598TIP3 OH224367 4.922 7.477 0.175 -0.0296 -0.1878 0.2643 22598TIP3 H124368 4.979 7.550 0.151 0.2553 -0.4780 0.0477 22598TIP3 H224369 4.840 7.518 0.203 0.5464 0.2688 1.3170 22599TIP3 OH224370 2.165 1.438 10.957 0.3401 -0.2197 0.6107 22599TIP3 H124371 2.185 1.515 10.903 0.9642 -1.1573 -0.5719 22599TIP3 H224372 2.071 1.423 10.945 0.1172 0.6275 1.2409 22600TIP3 OH224373 4.630 4.731 1.839 -0.4271 0.1140 0.1212 22600TIP3 H124374 4.684 4.655 1.821 -0.0495 0.1707 0.9532 22600TIP3 H224375 4.560 4.699 1.897 0.3507 0.5825 1.3758 22601TIP3 OH224376 9.066 6.841 3.631 0.2646 0.0730 0.0365 22601TIP3 H124377 9.078 6.897 3.555 -2.3914 -0.3957 -0.8496 22601TIP3 H224378 9.120 6.881 3.699 2.0747 0.9711 -1.8228 22602TIP3 OH224379 4.489 8.339 10.111 0.0989 0.5295 -0.1349 22602TIP3 H124380 4.411 8.386 10.142 -1.8753 -1.1217 -2.2032 22602TIP3 H224381 4.510 8.279 10.183 -2.3367 -0.9221 -0.4844 22603TIP3 OH224382 0.748 5.890 11.049 -0.2035 -0.2656 -0.3854 22603TIP3 H124383 0.751 5.845 11.133 -0.2954 0.0883 -0.1923 22603TIP3 H224384 0.761 5.982 11.070 -0.1483 -0.1840 -0.7669 22604TIP3 OH224385 2.759 1.173 11.562 0.9137 0.2251 -0.6231 22604TIP3 H124386 2.802 1.099 11.605 2.0736 0.9207 -0.5590 22604TIP3 H224387 2.677 1.184 11.610 0.5145 -1.2757 -0.8995 22605TIP3 OH224388 1.459 0.169 1.314 -0.7061 0.0387 -0.0213 22605TIP3 H124389 1.464 0.203 1.403 -0.3992 0.2345 -0.1112 22605TIP3 H224390 1.537 0.113 1.305 -0.6037 0.2145 -0.2444 22606TIP3 OH224391 2.765 0.108 11.140 0.3330 0.1134 -0.1416 22606TIP3 H124392 2.721 0.164 11.203 0.7788 0.1164 0.1657 22606TIP3 H224393 2.761 0.020 11.178 1.7179 0.3140 0.4975 22607TIP3 OH224394 4.127 1.948 11.718 -0.2624 -0.0414 -0.0080 22607TIP3 H124395 4.128 1.918 11.809 1.2865 0.6909 0.2371 22607TIP3 H224396 4.044 1.997 11.711 0.2477 1.1158 1.4410 22608TIP3 OH224397 9.594 6.607 13.028 -0.2640 0.0977 -0.0162 22608TIP3 H124398 9.567 6.675 13.089 -1.1300 -0.4959 0.2850 22608TIP3 H224399 9.558 6.634 12.943 -0.5198 0.0702 0.0828 22609TIP3 OH224400 1.043 4.681 12.730 -0.2858 -0.3440 -0.2279 22609TIP3 H124401 1.061 4.689 12.824 1.3869 0.1059 -0.5418 22609TIP3 H224402 1.113 4.624 12.698 -1.6113 -1.5656 -1.0028 22610TIP3 OH224403 10.014 2.258 3.556 -0.2389 0.7454 -0.4459 22610TIP3 H124404 10.027 2.233 3.647 -1.8068 2.6194 0.3728 22610TIP3 H224405 10.094 2.303 3.531 -0.2650 1.2746 0.4146 22611TIP3 OH224406 3.018 10.697 3.428 0.3511 0.4017 -0.3458 22611TIP3 H124407 2.963 10.717 3.503 -0.0867 -0.6493 -0.3773 22611TIP3 H224408 3.108 10.701 3.462 0.1459 -0.3349 0.3065 22612TIP3 OH224409 0.216 7.764 12.603 -0.4024 -0.1135 0.4026 22612TIP3 H124410 0.311 7.772 12.608 -0.1698 -2.2721 0.5985 22612TIP3 H224411 0.184 7.799 12.686 0.5219 -2.1600 1.7093 22613TIP3 OH224412 7.323 5.379 4.274 0.0779 0.6802 0.4706 22613TIP3 H124413 7.398 5.322 4.292 -1.1982 -0.6421 1.9173 22613TIP3 H224414 7.249 5.319 4.269 -1.0590 2.0705 0.2211 22614TIP3 OH224415 1.979 6.734 0.795 -0.5392 0.1265 -0.3473 22614TIP3 H124416 1.910 6.796 0.816 -0.5396 -0.3284 1.0808 22614TIP3 H224417 1.939 6.674 0.732 -0.7090 1.2109 -1.3084 22615TIP3 OH224418 4.695 9.032 1.903 -0.2776 0.1100 -0.2961 22615TIP3 H124419 4.754 9.087 1.954 -0.6761 0.7075 -0.4747 22615TIP3 H224420 4.743 8.950 1.891 0.7666 0.8004 -0.9500 22616TIP3 OH224421 10.258 1.472 12.555 0.0623 0.3676 0.0992 22616TIP3 H124422 10.236 1.511 12.470 0.0228 -1.1756 -0.6383 22616TIP3 H224423 10.239 1.379 12.544 0.7359 0.0242 1.5877 22617TIP3 OH224424 10.985 5.000 1.066 -0.5007 -0.3929 0.7876 22617TIP3 H124425 11.057 5.029 1.011 -1.7706 0.8104 -0.3260 22617TIP3 H224426 11.005 5.033 1.153 0.5779 -0.6191 0.6367 22618TIP3 OH224427 3.340 10.852 3.168 1.1860 0.3969 -0.7655 22618TIP3 H124428 3.374 10.815 3.087 0.2170 0.3867 -1.1869 22618TIP3 H224429 3.399 10.820 3.236 0.7240 -1.4302 -1.1921 22619TIP3 OH224430 5.658 3.600 0.252 0.5899 0.0430 0.4705 22619TIP3 H124431 5.588 3.649 0.295 1.4768 1.4215 0.4123 22619TIP3 H224432 5.649 3.511 0.285 -1.9325 -0.1247 -0.4551 22620TIP3 OH224433 3.985 9.260 3.625 0.6874 0.0430 0.0801 22620TIP3 H124434 3.992 9.337 3.567 0.2183 -1.5836 -2.2726 22620TIP3 H224435 4.000 9.185 3.567 -0.2116 -1.7244 2.0273 22621TIP3 OH224436 0.052 3.221 4.249 0.2188 0.4713 0.0226 22621TIP3 H124437 0.029 3.293 4.191 -0.6580 0.6486 0.5640 22621TIP3 H224438 0.141 3.196 4.224 -0.5441 -0.2503 -2.1869 22622TIP3 OH224439 8.839 7.125 12.392 0.4618 0.7829 -0.4533 22622TIP3 H124440 8.903 7.099 12.326 -1.3867 -2.9723 -1.0220 22622TIP3 H224441 8.890 7.135 12.472 2.0370 0.1958 -1.3298 22623TIP3 OH224442 1.975 10.902 2.433 -0.0593 1.1529 -0.7882 22623TIP3 H124443 2.032 10.935 2.502 -0.3853 -0.0333 0.0801 22623TIP3 H224444 1.907 10.970 2.424 -0.4523 0.9762 0.6104 22624TIP3 OH224445 2.518 5.355 0.688 0.2767 -0.0138 -0.4434 22624TIP3 H124446 2.445 5.392 0.736 1.5162 0.3260 1.2804 22624TIP3 H224447 2.507 5.387 0.598 -2.0677 -0.6103 -0.4107 22625TIP3 OH224448 4.240 2.282 11.085 0.2741 0.4292 0.0668 22625TIP3 H124449 4.255 2.193 11.055 -1.3636 0.4421 -0.8840 22625TIP3 H224450 4.327 2.322 11.085 0.9018 -0.8707 -0.4167 22626TIP3 OH224451 3.211 11.484 4.586 -0.0953 0.0622 0.3012 22626TIP3 H124452 3.255 11.544 4.526 -0.3844 0.9451 0.9582 22626TIP3 H224453 3.259 11.401 4.577 0.8083 0.6092 -0.0277 22627TIP3 OH224454 9.763 9.287 12.503 0.3244 0.6806 0.5650 22627TIP3 H124455 9.681 9.265 12.459 0.5846 -1.9226 1.1887 22627TIP3 H224456 9.742 9.362 12.558 -1.2359 0.9716 -0.3599 22628TIP3 OH224457 4.794 4.770 13.259 -0.8362 -0.5136 -0.4559 22628TIP3 H124458 4.748 4.822 13.193 -1.9120 0.4042 0.9471 22628TIP3 H224459 4.869 4.825 13.285 -0.4129 -0.8744 -0.8984 22629TIP3 OH224460 0.329 7.449 12.321 -0.1803 -0.3261 -0.2536 22629TIP3 H124461 0.354 7.411 12.237 -1.2772 -0.1333 -0.6830 22629TIP3 H224462 0.332 7.376 12.382 0.8067 -0.4306 -0.4148 22630TIP3 OH224463 10.944 8.447 9.445 0.1699 -0.1338 -0.0676 22630TIP3 H124464 10.988 8.489 9.519 -1.2318 -0.1589 0.8100 22630TIP3 H224465 10.999 8.372 9.424 0.5413 -0.1786 1.0116 22631TIP3 OH224466 9.038 7.684 13.294 0.3876 -0.2181 -0.2393 22631TIP3 H124467 9.131 7.660 13.298 0.1463 -1.3539 -0.8924 22631TIP3 H224468 8.996 7.625 13.357 0.1826 0.7432 0.5398 22632TIP3 OH224469 5.385 11.438 10.688 -0.2591 -0.1610 -0.2561 22632TIP3 H124470 5.395 11.351 10.651 -0.5270 -0.5424 0.5360 22632TIP3 H224471 5.406 11.428 10.781 0.2533 0.7332 -0.2566 22633TIP3 OH224472 2.785 4.682 10.155 -0.0240 0.1323 -0.1231 22633TIP3 H124473 2.787 4.725 10.069 0.0948 0.8092 0.2120 22633TIP3 H224474 2.836 4.739 10.211 -1.9871 0.9128 0.9537 22634TIP3 OH224475 0.304 2.300 2.414 -0.0134 0.2948 -0.2033 22634TIP3 H124476 0.320 2.347 2.495 -0.8396 -0.0783 0.1862 22634TIP3 H224477 0.292 2.368 2.348 2.1158 0.6013 -0.3386 22635TIP3 OH224478 10.389 9.849 13.122 -0.1943 -0.1774 0.3781 22635TIP3 H124479 10.365 9.757 13.112 -1.6524 0.3147 -1.4996 22635TIP3 H224480 10.312 9.889 13.162 -0.2148 0.4776 -0.2971 22636TIP3 OH224481 9.576 1.561 4.116 0.5377 0.2363 -0.0316 22636TIP3 H124482 9.616 1.589 4.034 3.9021 2.7533 2.2404 22636TIP3 H224483 9.580 1.638 4.172 -0.2795 -1.7791 3.0010 22637TIP3 OH224484 7.392 2.820 5.200 -0.5411 0.4767 0.0745 22637TIP3 H124485 7.395 2.728 5.174 -0.6710 0.3642 0.4551 22637TIP3 H224486 7.470 2.834 5.252 -1.0795 0.2928 0.9512 22638TIP3 OH224487 4.878 7.059 9.519 -0.3374 -0.2088 0.3729 22638TIP3 H124488 4.878 7.141 9.469 -0.8985 -0.4863 -0.0970 22638TIP3 H224489 4.907 6.993 9.456 -0.6251 -0.4952 0.5406 22639TIP3 OH224490 5.415 9.286 12.530 0.2171 -0.2838 -0.0706 22639TIP3 H124491 5.459 9.370 12.546 0.2642 -0.5938 1.5826 22639TIP3 H224492 5.429 9.270 12.437 0.9878 1.1017 -0.2350 22640TIP3 OH224493 0.413 6.382 12.557 0.0067 0.4345 -0.2802 22640TIP3 H124494 0.488 6.418 12.509 -0.8545 1.3743 -0.9842 22640TIP3 H224495 0.446 6.366 12.645 0.9242 1.2660 -0.4559 22641TIP3 OH224496 6.919 6.020 2.587 -0.2022 -0.7940 0.3043 22641TIP3 H124497 6.991 5.964 2.615 -0.0856 -0.7603 0.0720 22641TIP3 H224498 6.851 6.006 2.653 0.5913 0.3593 1.4104 22642TIP3 OH224499 5.100 7.088 2.487 -0.1997 -0.0681 0.2627 22642TIP3 H124500 5.136 7.004 2.461 -1.9455 -0.4679 -1.0980 22642TIP3 H224501 5.111 7.091 2.582 0.5186 -1.5050 0.2535 22643TIP3 OH224502 1.777 7.799 8.516 0.0052 -0.5865 -0.3093 22643TIP3 H124503 1.796 7.893 8.512 -0.1681 -0.5141 0.3505 22643TIP3 H224504 1.830 7.760 8.447 0.9305 -0.1374 0.1304 22644TIP3 OH224505 6.784 5.094 2.651 0.1070 0.4341 0.0481 22644TIP3 H124506 6.711 5.087 2.589 -0.1619 1.6831 0.1946 22644TIP3 H224507 6.742 5.110 2.735 0.5437 1.3832 0.0968 22645TIP3 OH224508 4.716 5.157 10.755 -0.1431 0.7840 -0.4387 22645TIP3 H124509 4.740 5.160 10.662 2.4282 0.1908 0.1371 22645TIP3 H224510 4.742 5.070 10.784 -2.2897 0.4091 0.5581 22646TIP3 OH224511 1.543 10.738 11.590 0.0622 0.2408 -0.5657 22646TIP3 H124512 1.463 10.754 11.641 -0.2938 0.1051 -1.0756 22646TIP3 H224513 1.593 10.819 11.599 0.1962 0.0643 0.3461 22647TIP3 OH224514 1.784 9.800 8.733 0.2658 0.3701 -0.3374 22647TIP3 H124515 1.739 9.880 8.706 0.0799 -0.3583 -2.3550 22647TIP3 H224516 1.869 9.803 8.688 0.6584 -0.1225 0.3361 22648TIP3 OH224517 9.032 7.358 13.232 0.3945 -0.1640 -0.3480 22648TIP3 H124518 9.017 7.396 13.319 -2.0761 -0.7121 -0.4652 22648TIP3 H224519 9.014 7.265 13.243 1.6620 -0.5211 -1.1205 22649TIP3 OH224520 0.792 0.717 9.197 0.1660 0.0211 -0.1576 22649TIP3 H124521 0.862 0.672 9.245 -1.3512 0.3847 2.6431 22649TIP3 H224522 0.811 0.700 9.105 1.9162 -2.9025 0.6132 22650TIP3 OH224523 1.114 3.719 10.832 0.2125 0.6341 0.0012 22650TIP3 H124524 1.183 3.740 10.895 1.0039 -0.7705 -0.3524 22650TIP3 H224525 1.079 3.635 10.862 -2.1548 1.8076 0.8180 22651TIP3 OH224526 7.797 9.265 2.929 0.1997 -0.6980 0.0295 22651TIP3 H124527 7.866 9.316 2.886 0.4303 -1.1017 -0.0795 22651TIP3 H224528 7.716 9.310 2.904 0.3928 -0.4498 -0.1614 22652TIP3 OH224529 6.036 0.396 2.982 0.6084 0.2652 0.0794 22652TIP3 H124530 5.973 0.430 3.045 0.2428 -0.6948 0.2521 22652TIP3 H224531 6.054 0.470 2.923 0.1910 0.8760 0.7017 22653TIP3 OH224532 8.947 6.022 3.302 -0.2636 -0.8822 -0.1954 22653TIP3 H124533 8.994 6.021 3.219 0.7866 0.5908 0.3422 22653TIP3 H224534 8.993 5.958 3.357 1.8801 1.2637 0.6690 22654TIP3 OH224535 0.381 8.408 11.291 -0.3922 0.2391 -0.6302 22654TIP3 H124536 0.463 8.452 11.313 -0.1652 0.3966 -1.7446 22654TIP3 H224537 0.361 8.436 11.202 -0.5674 -1.3962 -1.1448 22655TIP3 OH224538 2.179 10.015 12.130 0.1879 0.5033 0.4147 22655TIP3 H124539 2.186 9.937 12.075 1.2469 1.3084 -0.6467 22655TIP3 H224540 2.250 10.005 12.194 0.7141 0.8664 -0.1012 22656TIP3 OH224541 1.638 10.905 1.622 0.3703 0.6493 -0.7461 22656TIP3 H124542 1.725 10.909 1.582 0.2338 -0.0124 -1.1270 22656TIP3 H224543 1.614 10.812 1.619 1.0087 0.2869 2.3518 22657TIP3 OH224544 1.457 1.551 1.601 0.0766 -0.2210 -0.0875 22657TIP3 H124545 1.400 1.586 1.532 1.0338 -0.2434 -0.9085 22657TIP3 H224546 1.470 1.625 1.660 0.0401 0.0899 -0.4615 22658TIP3 OH224547 1.230 10.440 0.317 0.8039 0.3314 -0.0290 22658TIP3 H124548 1.235 10.528 0.279 0.1163 0.4894 0.2323 22658TIP3 H224549 1.153 10.443 0.373 1.2107 -0.2200 0.5647 22659TIP3 OH224550 1.575 4.095 2.090 0.0026 -0.7312 -0.0146 22659TIP3 H124551 1.603 4.036 2.160 0.8925 0.5343 0.7220 22659TIP3 H224552 1.582 4.182 2.128 -1.2477 -0.1224 -1.1021 22660TIP3 OH224553 3.765 4.489 2.857 0.4043 -0.3092 0.0650 22660TIP3 H124554 3.824 4.504 2.783 -0.6328 -0.6111 -0.8564 22660TIP3 H224555 3.757 4.575 2.898 2.1227 -0.4268 0.7330 22661TIP3 OH224556 0.437 9.120 4.022 -0.8134 -0.0601 0.3516 22661TIP3 H124557 0.375 9.079 4.083 -0.5346 0.4438 0.9931 22661TIP3 H224558 0.382 9.155 3.952 -1.5612 2.3693 2.0240 22662TIP3 OH224559 1.439 11.386 12.972 -0.5700 -0.3135 0.7380 22662TIP3 H124560 1.392 11.469 12.983 -3.5952 -2.1214 3.0794 22662TIP3 H224561 1.378 11.331 12.922 1.4910 -1.1499 -1.0009 22663TIP3 OH224562 4.871 0.294 4.073 -0.5258 -0.7754 0.7840 22663TIP3 H124563 4.920 0.232 4.018 -2.1436 -1.3930 -0.0275 22663TIP3 H224564 4.788 0.250 4.090 -1.3325 0.7818 1.0107 22664TIP3 OH224565 0.721 3.951 10.881 -0.1508 -0.3509 0.6528 22664TIP3 H124566 0.676 3.997 10.951 -1.3047 0.5030 -0.5965 22664TIP3 H224567 0.663 3.878 10.859 -0.2727 -0.0576 -0.0281 22665TIP3 OH224568 5.070 3.067 13.009 0.1388 0.3375 0.2021 22665TIP3 H124569 5.111 2.997 13.059 -0.7463 -0.4844 -0.1940 22665TIP3 H224570 5.088 3.045 12.918 -1.5119 -0.2743 -0.0020 22666TIP3 OH224571 4.349 6.206 11.412 0.3701 0.3769 -0.2991 22666TIP3 H124572 4.424 6.264 11.426 1.1229 -0.6579 0.1994 22666TIP3 H224573 4.388 6.126 11.375 -0.2419 -0.7139 1.2622 22667TIP3 OH224574 8.369 10.310 13.529 0.1279 0.4887 0.0062 22667TIP3 H124575 8.409 10.227 13.505 2.1442 1.0458 1.2002 22667TIP3 H224576 8.379 10.365 13.451 -0.1453 -0.0098 -0.3815 22668TIP3 OH224577 2.546 3.756 12.213 0.6073 0.5407 0.3076 22668TIP3 H124578 2.479 3.714 12.267 -0.8284 -0.0215 -1.7885 22668TIP3 H224579 2.610 3.687 12.196 0.3430 0.3242 0.1797 22669TIP3 OH224580 4.558 6.527 2.464 0.7235 -0.4026 0.1434 22669TIP3 H124581 4.468 6.554 2.480 0.7386 0.3260 -0.8861 22669TIP3 H224582 4.603 6.541 2.547 0.1843 0.4886 0.2921 22670TIP3 OH224583 4.750 5.567 4.276 0.1838 -0.1288 -0.6302 22670TIP3 H124584 4.809 5.640 4.294 -1.1355 1.1040 -1.0791 22670TIP3 H224585 4.760 5.509 4.352 0.5854 0.9862 0.2096 22671TIP3 OH224586 2.172 7.440 12.335 -0.0376 -0.0396 0.0716 22671TIP3 H124587 2.257 7.406 12.362 -0.7993 -0.4169 2.1643 22671TIP3 H224588 2.193 7.516 12.281 1.6583 0.6770 1.6266 22672TIP3 OH224589 2.166 10.747 1.229 0.2500 -0.4177 0.3337 22672TIP3 H124590 2.072 10.757 1.213 0.3962 -0.8993 -0.9794 22672TIP3 H224591 2.192 10.826 1.277 -0.7787 -0.1904 0.5324 22673TIP3 OH224592 10.296 0.429 1.457 0.5925 0.7622 0.2003 22673TIP3 H124593 10.229 0.497 1.458 0.5994 0.7911 1.7224 22673TIP3 H224594 10.282 0.381 1.538 -0.6531 -2.3492 -1.7027 22674TIP3 OH224595 4.076 9.736 0.060 0.9074 0.4229 -0.1145 22674TIP3 H124596 4.082 9.819 0.107 -1.6343 1.0976 -0.8189 22674TIP3 H224597 3.986 9.733 0.028 1.5919 -1.5344 -2.1174 22675TIP3 OH224598 6.950 11.584 0.408 -0.2558 -0.3164 -0.0958 22675TIP3 H124599 6.859 11.606 0.432 -1.2360 -1.1292 -2.7191 22675TIP3 H224600 6.942 11.509 0.349 2.0566 0.1607 -1.1264 22676TIP3 OH224601 10.846 5.926 4.430 0.2911 -0.0115 -0.4161 22676TIP3 H124602 10.940 5.914 4.414 0.4780 1.1629 -0.3000 22676TIP3 H224603 10.842 5.991 4.501 -0.6177 0.3072 -0.7442 22677TIP3 OH224604 1.097 9.614 11.216 -0.5124 0.5733 -0.1615 22677TIP3 H124605 1.002 9.606 11.230 -0.4490 -0.4708 -0.2419 22677TIP3 H224606 1.105 9.664 11.135 -0.9521 2.5024 0.9137 22678TIP3 OH224607 9.574 6.376 9.160 0.2119 0.5986 -0.1670 22678TIP3 H124608 9.625 6.438 9.211 -0.5533 1.5680 -0.5559 22678TIP3 H224609 9.586 6.403 9.069 1.6454 -1.1768 -0.5639 22679TIP3 OH224610 1.966 7.168 11.244 -0.0694 -0.2102 0.3049 22679TIP3 H124611 2.004 7.251 11.215 1.5062 -0.8642 0.3847 22679TIP3 H224612 1.972 7.111 11.167 -1.2807 -0.2305 0.2039 22680TIP3 OH224613 10.202 1.397 0.569 0.5273 0.0974 -0.2380 22680TIP3 H124614 10.146 1.471 0.546 1.0622 0.6564 0.2343 22680TIP3 H224615 10.204 1.398 0.664 0.4070 -0.6283 -0.2257 22681TIP3 OH224616 2.045 6.403 10.460 -0.7897 -0.0855 0.8172 22681TIP3 H124617 1.978 6.472 10.462 -0.5203 0.1712 0.9020 22681TIP3 H224618 2.118 6.438 10.510 0.6861 0.9526 -1.8350 22682TIP3 OH224619 1.390 8.776 2.927 -0.0114 -0.6366 -0.0056 22682TIP3 H124620 1.314 8.832 2.938 -1.2013 -2.2200 0.2421 22682TIP3 H224621 1.416 8.789 2.836 0.0718 0.6729 0.1861 22683TIP3 OH224622 5.952 1.067 0.209 0.0474 -0.0154 0.4190 22683TIP3 H124623 5.966 1.026 0.294 0.9713 -0.0292 0.2699 22683TIP3 H224624 5.950 0.993 0.148 1.7072 0.1274 0.1503 22684TIP3 OH224625 5.749 5.574 2.134 -0.1583 -0.5025 0.6111 22684TIP3 H124626 5.827 5.569 2.079 -0.6962 1.1119 -0.3433 22684TIP3 H224627 5.767 5.644 2.196 0.1272 -1.7933 2.0423 22685TIP3 OH224628 0.866 2.424 1.079 -0.2663 0.1095 -0.2284 22685TIP3 H124629 0.939 2.367 1.053 -1.5190 -1.7843 0.2154 22685TIP3 H224630 0.893 2.461 1.163 0.4815 0.0218 -0.4195 22686TIP3 OH224631 0.897 0.553 0.275 -0.8242 -0.0690 0.4775 22686TIP3 H124632 0.944 0.511 0.347 -1.1825 0.6824 1.1608 22686TIP3 H224633 0.838 0.485 0.242 -0.5717 -0.4528 0.8059 22687TIP3 OH224634 1.833 1.431 9.898 -0.0092 -0.6439 0.0262 22687TIP3 H124635 1.759 1.371 9.892 -0.3905 -0.1325 -0.4697 22687TIP3 H224636 1.910 1.374 9.906 -0.1506 -1.2782 -2.3971 22688TIP3 OH224637 4.137 8.114 0.389 -0.3229 -0.0748 -0.1778 22688TIP3 H124638 4.217 8.140 0.435 0.1326 -0.5580 -0.6731 22688TIP3 H224639 4.113 8.031 0.428 -1.2126 0.5820 0.7181 22689TIP3 OH224640 3.259 10.725 9.945 -0.3767 -0.5107 -0.1538 22689TIP3 H124641 3.254 10.705 9.852 -2.2827 0.3876 -0.2957 22689TIP3 H224642 3.346 10.761 9.958 -0.3063 -0.0649 -1.7111 22690TIP3 OH224643 7.292 4.986 1.822 0.1499 -0.0710 0.7710 22690TIP3 H124644 7.251 5.069 1.849 -0.7086 -0.3096 0.2270 22690TIP3 H224645 7.239 4.918 1.864 -0.4617 -0.4039 -0.4726 22691TIP3 OH224646 10.126 7.389 8.563 0.4120 -0.3557 -0.6509 22691TIP3 H124647 10.131 7.443 8.642 1.2138 0.5147 -1.2804 22691TIP3 H224648 10.060 7.433 8.508 -0.2560 -1.0445 -0.4172 22692TIP3 OH224649 10.073 6.329 2.217 -0.2648 -0.4105 0.0070 22692TIP3 H124650 10.104 6.263 2.155 -0.4545 -0.4941 0.0004 22692TIP3 H224651 10.147 6.346 2.274 -0.4354 -1.1570 0.4628 22693TIP3 OH224652 6.332 9.075 9.784 0.0900 -0.4760 -0.6548 22693TIP3 H124653 6.327 9.016 9.708 -1.0385 -1.7883 0.3689 22693TIP3 H224654 6.314 9.018 9.859 -1.4079 1.2365 0.3688 22694TIP3 OH224655 0.036 8.325 2.099 -0.2580 -0.3328 0.2443 22694TIP3 H124656 -0.041 8.269 2.090 -1.9768 1.2201 3.5910 22694TIP3 H224657 0.107 8.264 2.120 -0.8574 -1.6295 -1.2254 22695TIP3 OH224658 6.996 9.719 12.525 0.4354 0.3042 0.5851 22695TIP3 H124659 6.996 9.797 12.470 0.4007 -0.6132 -0.7673 22695TIP3 H224660 7.058 9.738 12.595 0.3483 1.5696 0.3392 22696TIP3 OH224661 2.370 11.342 9.650 -0.4040 -0.5343 -0.5345 22696TIP3 H124662 2.313 11.419 9.655 -0.7351 -0.7258 -1.1855 22696TIP3 H224663 2.430 11.362 9.578 -0.2145 -0.6995 -0.4219 22697TIP3 OH224664 9.804 6.327 1.901 0.0851 0.3656 -0.1887 22697TIP3 H124665 9.797 6.234 1.921 1.4578 0.0490 -1.0229 22697TIP3 H224666 9.828 6.368 1.985 -1.8470 0.1946 0.4897 22698TIP3 OH224667 5.918 7.133 13.576 -0.4896 1.1557 0.2148 22698TIP3 H124668 5.969 7.054 13.594 -1.3163 0.7357 0.8152 22698TIP3 H224669 5.977 7.190 13.528 0.4409 0.5720 0.6478 22699TIP3 OH224670 3.512 8.598 12.893 0.1269 0.4455 0.0360 22699TIP3 H124671 3.474 8.605 12.981 -0.2946 0.1191 -0.1113 22699TIP3 H224672 3.591 8.546 12.905 1.7911 2.9620 0.6968 22700TIP3 OH224673 8.003 7.419 0.616 -0.2328 -0.0821 -0.2306 22700TIP3 H124674 8.021 7.423 0.522 1.0290 -0.9658 -0.0471 22700TIP3 H224675 7.912 7.448 0.624 -0.1323 0.7053 -1.6387 22701TIP3 OH224676 2.442 11.034 2.719 -0.1062 0.0273 -0.6837 22701TIP3 H124677 2.481 11.026 2.805 -0.7071 -1.4088 -0.5143 22701TIP3 H224678 2.515 11.050 2.660 0.4402 -0.0980 -0.0470 22702TIP3 OH224679 7.203 7.040 2.119 0.0329 -0.6355 -0.1030 22702TIP3 H124680 7.243 6.955 2.100 -0.6943 -1.4105 1.6471 22702TIP3 H224681 7.123 7.040 2.067 -0.1529 -1.1954 0.1695 22703TIP3 OH224682 8.636 3.730 3.810 -0.3814 0.0444 0.2844 22703TIP3 H124683 8.622 3.807 3.865 0.8868 -0.7694 1.8088 22703TIP3 H224684 8.622 3.656 3.868 -0.9008 -0.9013 -0.9923 22704TIP3 OH224685 1.478 0.929 9.913 0.0540 0.3653 -0.0551 22704TIP3 H124686 1.451 0.846 9.876 0.2380 0.6261 -0.8009 22704TIP3 H224687 1.400 0.964 9.956 0.7162 -1.6092 3.0526 22705TIP3 OH224688 5.113 4.364 0.745 -0.7229 -0.1505 0.0321 22705TIP3 H124689 5.023 4.395 0.759 -0.6413 0.5044 -0.7866 22705TIP3 H224690 5.149 4.355 0.833 -1.1125 1.0567 0.3420 22706TIP3 OH224691 0.368 5.240 0.922 0.2790 0.1213 0.6564 22706TIP3 H124692 0.310 5.305 0.962 1.9687 1.4854 1.0216 22706TIP3 H224693 0.451 5.287 0.910 0.9144 -1.3477 -1.0931 22707TIP3 OH224694 1.363 4.236 1.790 -0.5935 0.2847 -0.0016 22707TIP3 H124695 1.313 4.233 1.872 -0.1659 3.3110 0.4876 22707TIP3 H224696 1.315 4.177 1.731 -0.9745 -1.9105 2.3263 22708TIP3 OH224697 10.696 11.558 4.572 -0.0625 0.0843 0.2758 22708TIP3 H124698 10.747 11.600 4.502 0.3521 -0.0529 0.4974 22708TIP3 H224699 10.735 11.592 4.653 -1.1273 0.9615 0.4475 22709TIP3 OH224700 1.785 4.343 13.339 -0.3831 0.1077 -0.3352 22709TIP3 H124701 1.708 4.380 13.296 0.9570 0.8027 -2.2630 22709TIP3 H224702 1.851 4.411 13.332 0.9228 -1.1124 -0.2872 22710TIP3 OH224703 5.614 3.390 9.909 -0.0451 -0.5822 -1.0939 22710TIP3 H124704 5.535 3.432 9.875 -0.3176 -1.1855 -1.2330 22710TIP3 H224705 5.584 3.305 9.941 0.0713 0.2363 1.3996 22711TIP3 OH224706 11.388 7.630 1.438 -0.1503 0.2459 -0.0056 22711TIP3 H124707 11.378 7.712 1.486 0.7605 1.4102 -1.6976 22711TIP3 H224708 11.381 7.562 1.505 1.6590 1.7874 1.8925 22712TIP3 OH224709 10.472 3.560 1.305 0.0017 -0.3670 0.5011 22712TIP3 H124710 10.477 3.612 1.385 -3.2563 -1.7699 1.8013 22712TIP3 H224711 10.513 3.477 1.329 0.6398 -0.1805 0.0840 22713TIP3 OH224712 0.333 9.407 4.044 -0.6341 0.0059 0.1547 22713TIP3 H124713 0.373 9.412 4.131 -0.1069 0.8573 -0.1258 22713TIP3 H224714 0.267 9.477 4.044 -0.6357 0.0063 -0.1191 22714TIP3 OH224715 9.397 2.767 12.954 0.5128 -0.5571 -0.6279 22714TIP3 H124716 9.327 2.710 12.988 1.2515 -1.4409 -0.5455 22714TIP3 H224717 9.373 2.781 12.862 -1.5675 1.9545 0.1901 22715TIP3 OH224718 8.421 7.340 11.332 0.5843 0.4419 0.4644 22715TIP3 H124719 8.506 7.356 11.290 0.8352 -0.3578 0.6652 22715TIP3 H224720 8.371 7.420 11.313 1.0504 0.5410 -0.4551 22716TIP3 OH224721 7.458 7.505 12.110 -0.4467 0.4502 -0.6159 22716TIP3 H124722 7.410 7.572 12.158 3.2629 1.2628 2.5100 22716TIP3 H224723 7.429 7.423 12.148 0.1101 0.8735 0.7760 22717TIP3 OH224724 8.750 5.041 9.420 -0.0510 -0.5943 0.5531 22717TIP3 H124725 8.730 5.042 9.513 -0.9041 -1.2658 0.3931 22717TIP3 H224726 8.779 5.130 9.400 0.2114 -0.4641 1.4649 22718TIP3 OH224727 7.642 8.947 0.554 0.0703 -0.3820 0.0209 22718TIP3 H124728 7.629 8.924 0.646 1.1447 -1.3805 -0.0604 22718TIP3 H224729 7.561 8.919 0.510 -0.6962 0.6376 0.7237 22719TIP3 OH224730 0.667 0.758 1.230 -0.8348 -0.5771 -0.0273 22719TIP3 H124731 0.619 0.675 1.223 0.6115 -1.8327 3.1882 22719TIP3 H224732 0.759 0.733 1.234 -0.2266 1.3675 -0.6718 22720TIP3 OH224733 3.528 2.546 0.231 0.4316 -0.0697 -0.1749 22720TIP3 H124734 3.464 2.616 0.237 1.2271 0.8557 -1.8727 22720TIP3 H224735 3.510 2.491 0.307 0.3640 2.4413 1.7672 22721TIP3 OH224736 2.090 0.547 3.480 0.2161 0.1198 -0.1713 22721TIP3 H124737 2.016 0.568 3.422 0.1983 -1.1122 -0.6197 22721TIP3 H224738 2.102 0.453 3.470 0.8972 0.0638 1.0439 22722TIP3 OH224739 9.393 8.737 1.555 -0.5809 0.7854 0.0006 22722TIP3 H124740 9.350 8.820 1.577 0.1645 0.4254 3.3448 22722TIP3 H224741 9.486 8.758 1.556 -0.4422 0.2368 -0.8333 22723TIP3 OH224742 10.651 6.452 3.079 0.3155 -0.2012 0.0883 22723TIP3 H124743 10.594 6.526 3.097 0.0995 -0.5693 0.9877 22723TIP3 H224744 10.708 6.446 3.156 0.3606 -0.9399 0.0105 22724TIP3 OH224745 3.270 9.468 11.064 -0.4146 0.1144 -0.2309 22724TIP3 H124746 3.331 9.401 11.096 -0.5538 0.5375 0.9598 22724TIP3 H224747 3.326 9.531 11.018 0.0173 0.3428 0.5906 22725TIP3 OH224748 5.583 9.359 0.225 0.1014 -0.5821 -0.5191 22725TIP3 H124749 5.514 9.425 0.219 -1.8165 -2.5004 -0.8667 22725TIP3 H224750 5.566 9.312 0.307 1.3067 -0.7794 -0.3564 22726TIP3 OH224751 3.851 5.277 9.721 -0.1698 -0.4760 -0.4896 22726TIP3 H124752 3.938 5.275 9.681 0.2904 -0.6297 0.4699 22726TIP3 H224753 3.815 5.190 9.705 -0.1825 -0.3845 -0.9676 22727TIP3 OH224754 5.378 8.615 1.425 -0.8068 -0.2656 0.4735 22727TIP3 H124755 5.422 8.572 1.352 -0.6236 -0.2174 0.5563 22727TIP3 H224756 5.303 8.559 1.444 -0.8615 -0.2729 0.2415 22728TIP3 OH224757 0.873 7.907 9.392 -0.0698 -0.0009 0.3330 22728TIP3 H124758 0.807 7.968 9.424 0.1338 -0.3889 1.5185 22728TIP3 H224759 0.948 7.918 9.451 0.4386 -0.5098 -0.1913 22729TIP3 OH224760 10.306 9.498 1.541 -0.0308 -0.3423 0.1654 22729TIP3 H124761 10.228 9.543 1.508 -0.0467 -0.2096 0.3797 22729TIP3 H224762 10.313 9.526 1.632 0.5011 -0.0303 0.0362 22730TIP3 OH224763 8.026 9.288 12.445 0.6812 -0.5423 0.6622 22730TIP3 H124764 8.064 9.348 12.381 -1.8776 0.2137 -0.2649 22730TIP3 H224765 7.999 9.211 12.394 -2.7146 0.6651 0.3955 22731TIP3 OH224766 0.217 4.626 3.823 -0.1973 -0.2029 0.5188 22731TIP3 H124767 0.153 4.570 3.867 0.0045 -0.8442 0.0208 22731TIP3 H224768 0.299 4.609 3.869 -0.3018 0.3199 0.9029 22732TIP3 OH224769 1.233 11.243 12.883 -0.2666 0.0800 -0.2163 22732TIP3 H124770 1.228 11.253 12.978 0.6874 0.5964 -0.2076 22732TIP3 H224771 1.188 11.320 12.849 2.5127 1.8809 -0.1458 22733TIP3 OH224772 0.087 11.549 4.395 0.5433 0.2910 0.1038 22733TIP3 H124773 0.102 11.638 4.429 0.4827 0.2475 0.2468 22733TIP3 H224774 0.085 11.494 4.474 -5.4305 0.8614 0.8465 22734TIP3 OH224775 5.964 10.178 1.070 -0.4494 0.4261 0.4282 22734TIP3 H124776 5.936 10.269 1.073 -0.2146 0.5328 -0.3636 22734TIP3 H224777 5.975 10.153 1.162 -2.6524 0.5083 0.7672 22735TIP3 OH224778 5.412 11.583 3.382 -0.3735 -0.0551 0.3649 22735TIP3 H124779 5.392 11.567 3.290 1.6754 0.5623 -0.2540 22735TIP3 H224780 5.437 11.497 3.416 1.3875 0.1164 -0.3933 22736TIP3 OH224781 1.832 7.672 0.857 0.5443 0.4074 0.4928 22736TIP3 H124782 1.915 7.623 0.851 0.4262 0.2683 -0.0778 22736TIP3 H224783 1.783 7.645 0.779 0.3738 1.2516 0.3044 22737TIP3 OH224784 9.846 11.423 9.562 -0.0610 -0.5625 0.3920 22737TIP3 H124785 9.819 11.369 9.488 1.0830 -0.9394 0.2296 22737TIP3 H224786 9.781 11.404 9.630 0.1618 -1.9537 0.2485 22738TIP3 OH224787 1.955 6.658 11.978 0.7676 -0.0991 0.1834 22738TIP3 H124788 2.007 6.738 11.987 1.4414 -0.2700 -1.7785 22738TIP3 H224789 1.927 6.637 12.068 1.8955 1.4409 0.9318 22739TIP3 OH224790 11.379 8.907 12.513 -0.4185 0.3551 0.6824 22739TIP3 H124791 11.347 8.997 12.505 0.3558 0.5367 -0.7135 22739TIP3 H224792 11.475 8.915 12.508 -0.2814 -0.4373 1.7941 22740TIP3 OH224793 2.783 4.075 13.397 0.1822 0.5548 0.4356 22740TIP3 H124794 2.844 4.148 13.413 0.6405 0.1664 0.4905 22740TIP3 H224795 2.840 4.001 13.375 -0.3440 0.6820 -1.5461 22741TIP3 OH224796 3.437 5.305 0.660 0.2670 0.1320 -0.2831 22741TIP3 H124797 3.427 5.400 0.653 1.2417 0.2238 -0.6348 22741TIP3 H224798 3.403 5.283 0.747 -0.1072 0.7736 -0.2612 22742TIP3 OH224799 3.124 10.073 11.150 -0.2976 -0.1638 0.0780 22742TIP3 H124800 3.175 10.123 11.214 0.7345 1.3390 -1.8278 22742TIP3 H224801 3.051 10.131 11.127 -1.3988 -1.2205 0.7894 22743TIP3 OH224802 3.981 9.636 10.807 0.2966 -0.2847 -0.0127 22743TIP3 H124803 4.074 9.623 10.822 0.2883 0.3526 0.6633 22743TIP3 H224804 3.971 9.637 10.712 0.8606 -1.0923 -0.0932 22744TIP3 OH224805 9.622 0.174 9.312 0.6269 -0.1119 0.4261 22744TIP3 H124806 9.606 0.251 9.367 -0.1259 -0.0369 0.1178 22744TIP3 H224807 9.716 0.177 9.294 0.4493 1.3405 -0.4378 22745TIP3 OH224808 5.968 9.879 4.482 -1.1437 -0.2780 0.1126 22745TIP3 H124809 5.964 9.802 4.426 0.9058 -0.8631 0.6752 22745TIP3 H224810 6.015 9.850 4.560 0.9865 1.8104 -0.2651 22746TIP3 OH224811 1.794 7.288 1.695 -0.3984 0.2685 0.1480 22746TIP3 H124812 1.878 7.293 1.741 0.0393 -1.8396 -0.3016 22746TIP3 H224813 1.779 7.377 1.663 1.7082 0.7009 0.1934 22747TIP3 OH224814 8.898 1.792 11.597 -0.1146 -0.0646 0.2401 22747TIP3 H124815 8.971 1.853 11.602 0.1753 -0.4329 0.5774 22747TIP3 H224816 8.874 1.775 11.688 0.2145 -0.9296 0.1748 22748TIP3 OH224817 1.854 10.307 3.761 -0.2219 -0.4582 0.0613 22748TIP3 H124818 1.851 10.262 3.677 1.3849 -2.1786 0.8622 22748TIP3 H224819 1.782 10.269 3.812 -1.2664 0.6643 -0.5221 22749TIP3 OH224820 10.340 8.792 10.463 0.8887 -0.3168 0.0275 22749TIP3 H124821 10.393 8.778 10.384 0.1354 -0.2463 -0.5054 22749TIP3 H224822 10.383 8.864 10.508 -0.3734 1.8097 -1.9261 22750TIP3 OH224823 3.152 5.282 3.381 0.2282 0.3585 -0.1285 22750TIP3 H124824 3.217 5.350 3.364 -0.8691 1.4350 -0.1730 22750TIP3 H224825 3.173 5.212 3.318 -0.0626 1.6772 -1.7674 22751TIP3 OH224826 2.084 10.084 0.268 -0.3413 0.3323 0.2521 22751TIP3 H124827 2.177 10.067 0.253 -0.2259 0.6687 0.5704 22751TIP3 H224828 2.072 10.176 0.245 -0.3786 0.5687 1.1602 22752TIP3 OH224829 3.929 10.368 9.287 -0.8590 -0.0304 0.2168 22752TIP3 H124830 3.923 10.285 9.239 1.5769 -0.8903 1.2333 22752TIP3 H224831 3.909 10.344 9.378 -0.5494 0.5794 0.4487 22753TIP3 OH224832 10.916 0.577 2.847 -0.4373 -0.4622 -0.2399 22753TIP3 H124833 10.953 0.549 2.930 -0.7785 -1.4708 -0.4038 22753TIP3 H224834 10.856 0.506 2.822 -2.7922 1.2335 0.2011 22754TIP3 OH224835 9.000 0.226 0.208 0.1581 0.5115 0.3486 22754TIP3 H124836 9.047 0.307 0.226 0.6003 0.1460 0.8879 22754TIP3 H224837 8.980 0.191 0.295 0.1417 -0.0561 0.1201 22755TIP3 OH224838 10.967 7.544 11.258 0.2894 -0.1244 0.0416 22755TIP3 H124839 10.971 7.492 11.339 1.9260 0.5059 0.4051 22755TIP3 H224840 10.968 7.478 11.188 -2.1801 -0.7266 0.4835 22756TIP3 OH224841 5.745 7.887 4.163 0.1122 0.4441 0.2011 22756TIP3 H124842 5.742 7.793 4.183 -2.0654 0.1192 -1.3427 22756TIP3 H224843 5.676 7.925 4.217 0.9147 1.1964 0.7414 22757TIP3 OH224844 3.327 0.586 11.583 0.4114 -0.3700 0.2840 22757TIP3 H124845 3.383 0.533 11.639 1.8497 1.1357 0.3499 22757TIP3 H224846 3.354 0.563 11.494 -0.4893 -1.3089 0.2380 22758TIP3 OH224847 10.294 6.055 9.707 0.3758 0.1986 0.1514 22758TIP3 H124848 10.285 5.962 9.685 1.7401 -0.2660 1.4248 22758TIP3 H224849 10.218 6.074 9.763 -0.4718 0.1602 -0.9332 22759TIP3 OH224850 4.123 7.682 3.473 -0.0226 0.1730 0.4031 22759TIP3 H124851 4.089 7.680 3.383 -0.1501 -0.2709 0.4599 22759TIP3 H224852 4.128 7.590 3.499 -0.5166 0.3255 1.0525 22760TIP3 OH224853 3.850 2.678 12.210 -0.4593 -0.0373 0.0271 22760TIP3 H124854 3.787 2.673 12.137 -0.1543 -0.3231 -0.2184 22760TIP3 H224855 3.797 2.663 12.288 -0.7140 -0.1980 -0.1730 22761TIP3 OH224856 0.838 0.763 0.945 0.2715 0.0365 -0.6439 22761TIP3 H124857 0.828 0.812 0.863 -0.0030 0.2017 -0.5106 22761TIP3 H224858 0.790 0.682 0.930 -1.6656 0.9916 0.1353 22762TIP3 OH224859 4.442 2.162 3.199 -0.5612 0.1476 -0.2913 22762TIP3 H124860 4.351 2.179 3.173 -1.0773 0.0743 1.3291 22762TIP3 H224861 4.434 2.093 3.266 0.8013 -0.7234 -0.9875 22763TIP3 OH224862 5.626 8.616 2.869 -0.4863 -0.2528 -0.2762 22763TIP3 H124863 5.682 8.693 2.879 -1.0184 0.2170 -0.8367 22763TIP3 H224864 5.570 8.637 2.795 -1.6599 -0.5567 0.5014 22764TIP3 OH224865 1.539 10.819 3.430 0.0377 -1.2512 0.3666 22764TIP3 H124866 1.526 10.790 3.520 -1.6872 -0.5926 0.3712 22764TIP3 H224867 1.625 10.860 3.429 -0.6564 0.3987 2.2001 22765TIP3 OH224868 9.375 1.414 10.102 0.8905 -0.2221 -0.7250 22765TIP3 H124869 9.344 1.399 10.191 -0.5164 -1.5764 -1.3849 22765TIP3 H224870 9.433 1.489 10.108 1.3373 -0.6978 1.4339 22766TIP3 OH224871 3.887 8.171 8.283 -0.3818 -0.2443 -0.3308 22766TIP3 H124872 3.797 8.152 8.257 -0.9724 -0.9269 1.9594 22766TIP3 H224873 3.927 8.085 8.297 0.7730 0.0433 -1.6720 22767TIP3 OH224874 9.458 10.276 4.042 -0.0382 -0.1603 -0.3356 22767TIP3 H124875 9.506 10.214 3.987 -0.2398 -0.0153 -0.6755 22767TIP3 H224876 9.471 10.244 4.131 0.9614 0.0563 -0.3944 22768TIP3 OH224877 5.055 0.329 9.122 0.0212 -0.3787 -0.1106 22768TIP3 H124878 5.145 0.351 9.147 0.3053 -0.6890 -0.8390 22768TIP3 H224879 5.013 0.414 9.112 0.6040 -0.1885 -1.0682 22769TIP3 OH224880 8.460 6.636 1.240 -0.1115 0.1256 0.7980 22769TIP3 H124881 8.516 6.572 1.198 0.8399 2.1772 -1.2892 22769TIP3 H224882 8.374 6.625 1.199 0.6782 1.7581 -1.5363 22770TIP3 OH224883 4.976 5.074 2.091 -0.4763 -0.5736 0.0313 22770TIP3 H124884 5.029 5.154 2.094 0.7955 -1.4035 0.3103 22770TIP3 H224885 4.975 5.049 1.999 -0.9240 -0.2242 -0.0653 22771TIP3 OH224886 5.314 9.404 2.383 0.2143 0.6654 0.3650 22771TIP3 H124887 5.316 9.461 2.306 0.7454 -1.0469 -0.9529 22771TIP3 H224888 5.304 9.316 2.347 0.6710 -0.2027 2.2554 22772TIP3 OH224889 2.260 8.350 9.303 0.4772 0.0502 -0.7781 22772TIP3 H124890 2.320 8.301 9.247 0.2146 -1.6467 0.3507 22772TIP3 H224891 2.314 8.382 9.374 0.1265 -1.3351 0.1500 22773TIP3 OH224892 1.539 8.373 9.620 0.0313 -0.1395 0.1398 22773TIP3 H124893 1.464 8.335 9.666 0.0764 1.2878 1.4674 22773TIP3 H224894 1.559 8.310 9.550 -1.1337 -1.5154 1.0005 22774TIP3 OH224895 7.681 8.358 1.365 0.5227 -0.3476 -0.2471 22774TIP3 H124896 7.733 8.331 1.440 -0.4487 -0.7470 0.2970 22774TIP3 H224897 7.745 8.395 1.303 1.1708 1.3573 1.3509 22775TIP3 OH224898 4.224 6.142 2.694 0.2060 0.1465 -0.1606 22775TIP3 H124899 4.143 6.113 2.654 1.8178 -1.6657 -2.3720 22775TIP3 H224900 4.206 6.232 2.722 -2.5334 -0.2111 -0.4867 22776TIP3 OH224901 3.927 6.980 1.710 0.6617 0.5286 -0.1173 22776TIP3 H124902 3.934 6.900 1.763 -1.2777 0.0841 -0.4447 22776TIP3 H224903 4.016 6.998 1.682 1.7142 0.4572 2.8011 22777TIP3 OH224904 5.290 10.761 4.109 0.1385 0.6637 -0.6908 22777TIP3 H124905 5.218 10.713 4.067 -1.5973 3.1188 -0.7586 22777TIP3 H224906 5.246 10.829 4.160 2.3780 0.6787 1.3883 22778TIP3 OH224907 0.776 7.129 13.050 -0.3595 0.6653 -0.1012 22778TIP3 H124908 0.863 7.167 13.063 -0.4690 1.3912 -1.3665 22778TIP3 H224909 0.751 7.098 13.137 0.1805 2.5623 0.7895 22779TIP3 OH224910 5.972 4.412 4.072 -0.5366 0.0447 -0.2913 22779TIP3 H124911 5.931 4.497 4.091 -2.2992 -0.7543 -0.2503 22779TIP3 H224912 5.968 4.365 4.155 1.6478 0.3381 0.0413 22780TIP3 OH224913 6.485 5.953 10.577 -0.0084 -0.0975 -0.4055 22780TIP3 H124914 6.446 5.956 10.490 -1.7934 -0.1456 0.3503 22780TIP3 H224915 6.453 6.031 10.621 0.9382 -0.0312 0.1979 22781TIP3 OH224916 3.242 5.120 0.160 0.4348 0.0516 1.1052 22781TIP3 H124917 3.313 5.055 0.168 0.2684 -0.1456 0.9773 22781TIP3 H224918 3.261 5.166 0.078 -2.2100 -3.2261 -1.6660 22782TIP3 OH224919 3.789 5.145 3.955 0.9500 -0.1712 -0.0305 22782TIP3 H124920 3.885 5.141 3.950 1.0926 1.1789 1.1144 22782TIP3 H224921 3.771 5.226 4.002 -0.8132 0.4485 -1.6394 22783TIP3 OH224922 0.434 5.909 2.108 0.2698 0.4749 0.6037 22783TIP3 H124923 0.424 5.990 2.057 -0.8729 -0.2105 -0.3269 22783TIP3 H224924 0.508 5.864 2.068 -0.0703 0.3561 0.0850 22784TIP3 OH224925 10.089 8.752 1.729 -0.4666 -0.1971 0.3014 22784TIP3 H124926 10.129 8.678 1.683 2.6760 0.1460 2.1453 22784TIP3 H224927 10.094 8.825 1.667 0.1786 -0.6157 -0.1486 22785TIP3 OH224928 9.092 2.670 0.070 -0.6456 -0.9750 -0.5930 22785TIP3 H124929 9.158 2.607 0.040 1.3975 1.0333 -0.6048 22785TIP3 H224930 9.107 2.678 0.164 1.7532 2.0739 -1.0365 22786TIP3 OH224931 6.009 9.634 9.914 -0.0726 0.0760 0.3744 22786TIP3 H124932 5.920 9.657 9.941 -0.6578 -0.2881 -1.0907 22786TIP3 H224933 6.035 9.563 9.973 -1.2603 -0.6581 0.0619 22787TIP3 OH224934 1.697 9.589 9.557 -0.4904 -0.1375 0.2977 22787TIP3 H124935 1.705 9.526 9.628 3.7349 -1.9817 -1.4921 22787TIP3 H224936 1.760 9.560 9.491 -1.8354 3.2536 -2.8612 22788TIP3 OH224937 4.826 0.421 13.358 -0.0041 -0.1356 0.0502 22788TIP3 H124938 4.788 0.390 13.275 -1.9635 1.8374 0.1247 22788TIP3 H224939 4.752 0.458 13.406 1.7991 2.8122 0.7979 22789TIP3 OH224940 3.387 6.471 5.035 -0.5239 -0.0447 -0.4963 22789TIP3 H124941 3.375 6.376 5.032 1.1696 -0.3586 0.9652 22789TIP3 H224942 3.298 6.507 5.032 -1.2524 -1.7211 -0.0025 22790TIP3 OH224943 0.511 4.383 4.840 0.1601 0.4471 -0.1710 22790TIP3 H124944 0.579 4.447 4.817 0.7525 0.0269 0.3941 22790TIP3 H224945 0.558 4.302 4.856 -0.3243 0.4672 1.4995 22791TIP3 OH224946 6.811 11.073 3.814 -0.8804 0.2651 0.1574 22791TIP3 H124947 6.903 11.090 3.834 -0.1586 -2.5712 -0.4020 22791TIP3 H224948 6.797 11.112 3.728 -0.2206 0.7135 0.2484 22792TIP3 OH224949 4.394 10.851 3.261 0.3613 0.3912 0.1590 22792TIP3 H124950 4.406 10.827 3.169 -0.1064 -0.0943 0.2166 22792TIP3 H224951 4.422 10.942 3.266 2.6998 -0.2660 0.0464 22793TIP3 OH224952 2.863 4.893 0.890 0.4576 0.3012 -0.3982 22793TIP3 H124953 2.800 4.894 0.817 0.6483 -0.0839 -0.5735 22793TIP3 H224954 2.883 4.985 0.906 -0.4032 0.4532 -0.1238 22794TIP3 OH224955 5.733 10.707 3.184 -0.5830 0.9667 0.4722 22794TIP3 H124956 5.752 10.731 3.093 -0.7470 -0.4181 0.0411 22794TIP3 H224957 5.639 10.724 3.194 -0.4273 1.7989 0.6249 22795TIP3 OH224958 8.658 2.112 3.371 -0.3497 -0.1379 -0.5126 22795TIP3 H124959 8.703 2.129 3.454 -0.3168 0.5739 -0.6775 22795TIP3 H224960 8.702 2.034 3.336 -0.6023 -0.6672 0.3080 22796TIP3 OH224961 7.866 5.402 10.009 0.3560 -0.1708 0.3934 22796TIP3 H124962 7.906 5.316 10.017 0.0953 -0.2045 1.5147 22796TIP3 H224963 7.937 5.459 9.980 0.2250 -0.9823 -1.6762 22797TIP3 OH224964 9.481 1.853 13.236 -0.1486 -0.0503 0.3249 22797TIP3 H124965 9.490 1.904 13.316 1.6242 -0.9829 0.7676 22797TIP3 H224966 9.398 1.883 13.198 0.5999 2.8907 0.7192 22798TIP3 OH224967 10.837 8.693 4.283 -0.4124 -0.2444 0.1916 22798TIP3 H124968 10.888 8.639 4.222 -1.1231 -0.1968 -0.4547 22798TIP3 H224969 10.780 8.630 4.328 -0.6646 -0.1395 0.0190 22799TIP3 OH224970 3.529 10.116 3.007 0.0363 -0.2443 0.0349 22799TIP3 H124971 3.529 10.185 3.074 2.9020 -0.8501 0.8001 22799TIP3 H224972 3.552 10.161 2.926 -2.0404 0.2655 -0.3198 22800TIP3 OH224973 6.648 2.669 10.916 0.0765 0.2515 0.6189 22800TIP3 H124974 6.683 2.642 10.831 1.6043 0.4943 1.1452 22800TIP3 H224975 6.553 2.675 10.902 0.2238 -0.4405 -0.8533 22801TIP3 OH224976 8.593 6.117 11.550 -0.4208 -0.0201 0.0138 22801TIP3 H124977 8.588 6.102 11.645 -1.3293 -1.0394 -0.1718 22801TIP3 H224978 8.657 6.052 11.520 -0.8393 -0.3369 -0.1909 22802TIP3 OH224979 4.925 0.167 10.546 -0.0633 -0.6011 0.2303 22802TIP3 H124980 4.858 0.111 10.507 0.6563 0.2444 -2.3593 22802TIP3 H224981 4.890 0.255 10.540 1.3767 -0.0907 -1.5675 22803TIP3 OH224982 2.314 2.385 2.459 -0.6392 0.1214 -0.8163 22803TIP3 H124983 2.336 2.432 2.378 2.1048 -0.7223 -0.6543 22803TIP3 H224984 2.296 2.295 2.429 0.4991 -0.2206 -0.5146 22804TIP3 OH224985 8.837 5.812 4.262 -0.1103 -0.0246 0.4227 22804TIP3 H124986 8.911 5.848 4.312 1.4359 -0.3516 -1.4791 22804TIP3 H224987 8.825 5.724 4.296 -0.3854 0.4197 1.5080 22805TIP3 OH224988 5.591 9.698 11.258 0.4674 0.3763 -1.1018 22805TIP3 H124989 5.665 9.661 11.209 1.7895 0.1989 0.9072 22805TIP3 H224990 5.605 9.669 11.348 -3.2697 -1.4995 -0.9288 22806TIP3 OH224991 8.398 6.172 0.261 -0.6744 -0.2742 -0.1264 22806TIP3 H124992 8.481 6.213 0.287 -0.9642 0.1049 0.2381 22806TIP3 H224993 8.388 6.098 0.321 -0.7337 -0.1519 0.0148 22807TIP3 OH224994 2.929 2.145 12.806 -0.6904 -0.1941 -0.3566 22807TIP3 H124995 2.935 2.089 12.884 -0.7611 -0.5409 -0.5998 22807TIP3 H224996 2.978 2.098 12.739 -3.0628 -1.3880 -1.3841 22808TIP3 OH224997 6.217 2.059 12.127 0.0987 0.4130 -0.1425 22808TIP3 H124998 6.302 2.021 12.107 -0.3398 -0.6412 -0.0696 22808TIP3 H224999 6.188 2.015 12.207 -1.1020 -0.2599 -0.9112 22809TIP3 OH225000 5.664 11.442 0.764 0.3243 0.4972 0.2407 22809TIP3 H125001 5.609 11.477 0.694 -0.3682 1.2492 1.1462 22809TIP3 H225002 5.717 11.517 0.792 1.1774 0.0029 -0.0013 22810TIP3 OH225003 1.198 9.441 10.915 0.0157 0.7159 0.3136 22810TIP3 H125004 1.123 9.444 10.974 -1.2781 0.4284 -1.2447 22810TIP3 H225005 1.173 9.496 10.841 1.1594 0.2603 -0.4455 22811TIP3 OH225006 6.883 11.304 9.616 0.2566 -0.3123 0.3464 22811TIP3 H125007 6.907 11.246 9.543 2.5815 -1.0295 1.5894 22811TIP3 H225008 6.925 11.387 9.596 -1.5213 0.4515 -0.4922 22812TIP3 OH225009 4.247 9.969 10.942 0.3575 -0.4237 0.7255 22812TIP3 H125010 4.233 9.952 11.035 0.0667 -1.7000 0.4706 22812TIP3 H225011 4.315 9.907 10.916 -0.3408 -0.8613 -0.1334 22813TIP3 OH225012 9.512 7.858 9.079 0.3845 0.3620 -0.3544 22813TIP3 H125013 9.553 7.814 9.153 -0.9802 0.1986 0.3571 22813TIP3 H225014 9.560 7.940 9.070 -0.0847 0.8965 1.4706 22814TIP3 OH225015 8.200 6.123 10.788 0.0910 0.3874 0.5152 22814TIP3 H125016 8.219 6.209 10.826 -1.1727 1.0417 -0.2831 22814TIP3 H225017 8.275 6.106 10.731 -0.0613 1.3663 0.0079 22815TIP3 OH225018 3.951 3.768 1.602 0.4486 -0.2620 -0.3691 22815TIP3 H125019 3.874 3.793 1.552 0.1317 0.6506 0.5396 22815TIP3 H225020 3.932 3.796 1.692 2.1401 0.6901 -0.2545 22816TIP3 OH225021 7.583 7.653 10.262 -0.0872 0.1829 0.0949 22816TIP3 H125022 7.523 7.710 10.311 2.3467 2.0383 1.0941 22816TIP3 H225023 7.573 7.567 10.303 -0.7080 0.8695 1.4600 22817TIP3 OH225024 2.076 6.041 2.367 -0.0977 0.0272 -0.5127 22817TIP3 H125025 2.109 6.081 2.287 1.6712 -1.8811 -0.8175 22817TIP3 H225026 2.008 5.980 2.337 0.9616 -1.1138 -0.6870 22818TIP3 OH225027 1.877 5.688 3.137 0.5427 0.3821 -0.1278 22818TIP3 H125028 1.811 5.631 3.097 -0.7635 1.6565 0.1120 22818TIP3 H225029 1.939 5.707 3.066 -0.8394 1.2969 -1.1523 22819TIP3 OH225030 1.547 1.974 13.647 0.0652 -0.1531 0.3081 22819TIP3 H125031 1.594 2.000 13.567 1.1739 1.1969 1.3423 22819TIP3 H225032 1.455 1.988 13.627 0.3117 -0.0191 -0.7934 22820TIP3 OH225033 1.004 3.276 1.294 0.0357 -0.7532 0.1919 22820TIP3 H125034 0.967 3.340 1.233 0.9729 -0.5165 -0.1418 22820TIP3 H225035 1.029 3.202 1.239 -0.8598 -1.3432 0.5513 22821TIP3 OH225036 4.840 11.041 0.474 -0.5006 0.0102 -0.3921 22821TIP3 H125037 4.926 11.009 0.446 -0.9064 -2.1426 0.6112 22821TIP3 H225038 4.849 11.136 0.472 1.3613 -0.1227 -1.9146 22822TIP3 OH225039 5.669 9.577 10.621 -0.3154 0.3243 -0.6637 22822TIP3 H125040 5.667 9.623 10.705 -1.6321 -0.1179 -0.4377 22822TIP3 H225041 5.762 9.554 10.609 0.0349 1.2151 0.2063 22823TIP3 OH225042 5.282 7.416 12.064 0.4066 -0.1775 -0.2842 22823TIP3 H125043 5.313 7.408 11.974 -0.4822 0.6240 -0.6791 22823TIP3 H225044 5.191 7.387 12.061 -0.0211 1.0412 0.0784 22824TIP3 OH225045 2.237 7.557 3.343 0.1681 -0.0301 -0.6052 22824TIP3 H125046 2.176 7.617 3.387 1.0014 0.4028 -0.0150 22824TIP3 H225047 2.257 7.491 3.408 0.4526 -0.0834 -0.7471 22825TIP3 OH225048 8.480 9.888 9.410 -0.2935 -0.0422 0.7548 22825TIP3 H125049 8.519 9.956 9.465 0.0014 -0.3150 0.8798 22825TIP3 H225050 8.545 9.819 9.407 0.5966 0.7873 -1.5661 22826TIP3 OH225051 9.636 2.420 12.039 -0.6033 -0.6960 -0.1829 22826TIP3 H125052 9.625 2.332 12.074 1.9390 0.3702 3.9459 22826TIP3 H225053 9.550 2.461 12.049 -1.1450 -1.9064 0.3136 22827TIP3 OH225054 11.162 10.157 11.019 -0.0701 0.0617 -0.5453 22827TIP3 H125055 11.159 10.120 11.107 -0.3212 -1.4990 -1.1650 22827TIP3 H225056 11.247 10.201 11.013 -0.3235 0.7461 0.6700 22828TIP3 OH225057 7.568 10.478 3.930 0.2178 0.2678 -0.5544 22828TIP3 H125058 7.587 10.572 3.928 1.3858 0.0988 0.8642 22828TIP3 H225059 7.474 10.472 3.944 0.1333 1.2228 -0.6679 22829TIP3 OH225060 7.828 2.488 12.849 0.0729 -0.3663 -0.3817 22829TIP3 H125061 7.793 2.528 12.770 -0.1706 0.9186 0.3469 22829TIP3 H225062 7.816 2.394 12.837 0.1369 -0.1939 -1.9005 22830TIP3 OH225063 0.994 10.803 10.253 0.0802 0.2288 -0.0073 22830TIP3 H125064 1.061 10.735 10.261 0.5114 0.7397 0.8751 22830TIP3 H225065 0.933 10.769 10.188 1.6073 0.0891 -1.4285 22831TIP3 OH225066 8.847 7.830 1.907 -0.3398 -0.1311 0.5139 22831TIP3 H125067 8.843 7.797 1.817 0.0471 -0.0594 0.4674 22831TIP3 H225068 8.760 7.813 1.943 -0.4593 -0.2695 0.1636 22832TIP3 OH225069 1.144 6.593 2.291 0.0590 0.8187 0.0001 22832TIP3 H125070 1.158 6.678 2.333 0.4403 0.3170 0.9149 22832TIP3 H225071 1.204 6.534 2.336 0.6142 0.2849 -1.3847 22833TIP3 OH225072 1.285 7.295 10.661 -0.5689 -0.1082 -0.0273 22833TIP3 H125073 1.320 7.360 10.723 -0.4535 0.1041 -0.3119 22833TIP3 H225074 1.238 7.347 10.596 1.2224 -0.0946 -1.4099 22834TIP3 OH225075 2.407 0.294 2.819 0.0423 -0.3296 0.1101 22834TIP3 H125076 2.324 0.325 2.784 -0.1872 0.2782 1.1357 22834TIP3 H225077 2.439 0.232 2.754 -0.1560 1.0189 -1.3397 22835TIP3 OH225078 10.023 9.705 10.167 -0.4311 0.0372 -0.1649 22835TIP3 H125079 9.929 9.696 10.154 -1.0359 0.2926 3.2158 22835TIP3 H225080 10.033 9.791 10.209 1.2555 -0.2578 0.1122 22836TIP3 OH225081 5.586 1.973 0.360 -0.4556 -0.3008 -0.1908 22836TIP3 H125082 5.550 1.976 0.449 2.0277 2.5505 0.8623 22836TIP3 H225083 5.526 2.027 0.308 0.5512 2.0087 0.9079 22837TIP3 OH225084 7.107 4.506 11.205 0.3742 -0.0717 0.1295 22837TIP3 H125085 7.037 4.552 11.158 0.2119 -2.7202 -2.5081 22837TIP3 H225086 7.184 4.518 11.150 1.5678 1.0691 1.9553 22838TIP3 OH225087 4.023 7.095 12.638 -0.5722 -0.6754 -0.0099 22838TIP3 H125088 4.083 7.117 12.710 -2.5372 0.9526 1.2387 22838TIP3 H225089 3.992 7.007 12.659 -1.5577 0.0025 1.4966 22839TIP3 OH225090 6.541 8.106 2.126 0.1667 0.1688 0.1306 22839TIP3 H125091 6.555 8.021 2.085 -0.6870 -0.5159 1.2151 22839TIP3 H225092 6.447 8.122 2.117 -0.0220 0.0655 1.6584 22840TIP3 OH225093 2.862 4.302 2.615 0.1986 0.1356 -0.9162 22840TIP3 H125094 2.828 4.232 2.559 0.0083 0.2258 -0.9126 22840TIP3 H225095 2.791 4.320 2.677 -0.4334 1.5059 -1.9872 22841TIP3 OH225096 2.182 7.386 1.038 0.5348 0.3296 -0.1897 22841TIP3 H125097 2.275 7.364 1.033 0.5775 0.7031 -1.5832 22841TIP3 H225098 2.142 7.311 1.083 1.7746 1.1225 2.3922 22842TIP3 OH225099 6.253 0.194 9.128 0.2531 -0.2297 -0.1132 22842TIP3 H125100 6.225 0.210 9.038 -0.7945 0.3488 0.2999 22842TIP3 H225101 6.175 0.162 9.173 1.0949 -1.8097 0.2894 22843TIP3 OH225102 5.516 5.864 1.569 -0.4587 -0.4067 -0.4219 22843TIP3 H125103 5.448 5.913 1.616 1.1987 2.1674 -0.5487 22843TIP3 H225104 5.575 5.833 1.638 -0.7528 -1.0312 -0.4487 22844TIP3 OH225105 8.230 7.888 11.572 -0.1188 -0.8164 0.5188 22844TIP3 H125106 8.145 7.914 11.535 -0.1336 0.0374 1.1026 22844TIP3 H225107 8.226 7.919 11.663 0.1380 -2.3421 1.0760 22845TIP3 OH225108 8.904 5.465 2.283 -0.2614 0.7078 -0.7326 22845TIP3 H125109 8.998 5.458 2.299 -0.6240 -1.2440 0.8178 22845TIP3 H225110 8.888 5.406 2.209 -0.4274 0.1136 -0.2289 22846TIP3 OH225111 7.058 8.249 2.930 0.2425 0.3916 -0.4794 22846TIP3 H125112 7.002 8.326 2.937 -0.2769 -0.0053 -0.2115 22846TIP3 H225113 7.083 8.229 3.020 -2.1023 -1.5402 -0.1662 22847TIP3 OH225114 9.594 5.633 1.710 -0.6143 -0.6781 -0.1226 22847TIP3 H125115 9.552 5.703 1.760 -0.4183 0.0613 -0.9552 22847TIP3 H225116 9.539 5.556 1.726 -2.5452 0.3162 -1.4324 22848TIP3 OH225117 11.230 1.087 11.274 0.4373 0.7658 -0.3013 22848TIP3 H125118 11.294 1.066 11.206 0.7493 0.5297 0.0629 22848TIP3 H225119 11.212 1.180 11.262 2.3710 1.3409 0.8536 22849TIP3 OH225120 3.725 7.573 2.107 -0.3236 0.3369 -0.4036 22849TIP3 H125121 3.733 7.643 2.172 -1.8323 0.9506 -0.8352 22849TIP3 H225122 3.698 7.496 2.157 2.2768 -0.2682 0.2226 22850TIP3 OH225123 2.396 2.879 9.274 0.1003 -0.2933 0.3872 22850TIP3 H125124 2.326 2.886 9.208 1.3842 0.1628 -0.9853 22850TIP3 H225125 2.475 2.902 9.227 1.4775 -2.5219 1.4536 22851TIP3 OH225126 6.652 0.794 12.472 0.2904 0.1816 -0.0532 22851TIP3 H125127 6.615 0.707 12.490 -1.7911 0.9705 -0.2116 22851TIP3 H225128 6.742 0.789 12.504 1.1280 -2.8418 -2.4373 22852TIP3 OH225129 4.294 7.331 3.468 -0.3166 0.1435 -0.0982 22852TIP3 H125130 4.286 7.310 3.561 1.1558 1.3786 0.3526 22852TIP3 H225131 4.324 7.250 3.427 0.4117 -0.0177 0.7419 22853TIP3 OH225132 1.872 0.599 2.887 0.3116 0.0084 -0.0928 22853TIP3 H125133 1.876 0.507 2.912 0.0754 0.5886 2.4349 22853TIP3 H225134 1.829 0.600 2.802 0.8055 -2.2390 -0.4071 22854TIP3 OH225135 6.589 4.503 2.223 -0.2038 0.0047 0.0829 22854TIP3 H125136 6.618 4.504 2.314 -0.6655 0.4094 0.2332 22854TIP3 H225137 6.668 4.490 2.172 -0.0199 -0.8978 0.5733 22855TIP3 OH225138 3.733 9.002 1.594 0.0556 -0.0741 0.1539 22855TIP3 H125139 3.813 8.955 1.617 -0.3127 -0.1310 1.3674 22855TIP3 H225140 3.697 9.031 1.677 -1.8225 -1.0652 -0.2632 22856TIP3 OH225141 6.335 7.179 1.875 -0.3774 0.2579 -0.2738 22856TIP3 H125142 6.307 7.144 1.790 -0.1542 -0.0691 -0.2185 22856TIP3 H225143 6.379 7.261 1.854 0.4483 -0.2468 -0.5690 22857TIP3 OH225144 9.612 9.794 10.721 -0.4970 -0.2578 0.4699 22857TIP3 H125145 9.660 9.801 10.803 0.0890 -0.5476 0.1532 22857TIP3 H225146 9.542 9.859 10.728 -0.6754 -0.5285 1.3478 22858TIP3 OH225147 8.848 9.825 13.234 0.3031 0.4368 -0.1837 22858TIP3 H125148 8.813 9.901 13.187 -0.8663 0.3682 0.5337 22858TIP3 H225149 8.784 9.808 13.303 0.5354 -1.2256 -0.3439 22859TIP3 OH225150 5.519 9.861 13.508 0.6809 0.8595 -0.0504 22859TIP3 H125151 5.448 9.797 13.509 0.1391 1.4208 -0.9519 22859TIP3 H225152 5.481 9.939 13.548 0.8057 1.1420 -0.4811 22860TIP3 OH225153 3.101 6.280 10.643 0.1697 0.5870 0.1664 22860TIP3 H125154 3.132 6.263 10.732 1.2888 0.0130 -0.3142 22860TIP3 H225155 3.100 6.375 10.635 0.8510 0.6275 0.5261 22861TIP3 OH225156 3.872 9.384 4.843 0.3931 0.0400 -0.3957 22861TIP3 H125157 3.852 9.336 4.763 -1.0332 0.2772 -0.2219 22861TIP3 H225158 3.826 9.467 4.833 -0.7379 -0.3538 1.1016 22862TIP3 OH225159 1.308 9.792 9.682 0.4697 0.1903 0.8643 22862TIP3 H125160 1.335 9.876 9.645 2.5229 0.0242 1.8510 22862TIP3 H225161 1.347 9.790 9.769 0.4337 -1.7648 0.8788 22863TIP3 OH225162 6.659 2.426 11.906 -0.0690 0.7540 0.3156 22863TIP3 H125163 6.680 2.411 11.998 1.7960 3.3311 0.4255 22863TIP3 H225164 6.700 2.353 11.859 -1.5919 -0.9434 1.4769 22864TIP3 OH225165 1.455 9.157 0.341 -0.7603 -0.3942 0.2330 22864TIP3 H125166 1.500 9.189 0.263 -2.2890 -0.9621 -0.9372 22864TIP3 H225167 1.525 9.137 0.403 0.3908 3.9947 0.6610 22865TIP3 OH225168 0.741 10.209 1.013 0.3549 -0.2863 -0.1064 22865TIP3 H125169 0.713 10.151 1.083 0.5531 -1.5730 -1.0524 22865TIP3 H225170 0.816 10.165 0.974 0.2559 0.3996 -1.1192 22866TIP3 OH225171 6.728 5.013 9.542 0.6253 -0.6164 0.5416 22866TIP3 H125172 6.747 5.106 9.551 1.3941 -0.7583 0.4358 22866TIP3 H225173 6.667 5.007 9.469 0.4338 -0.1842 0.6650 22867TIP3 OH225174 2.457 9.309 1.541 0.1485 -0.0323 0.6581 22867TIP3 H125175 2.408 9.377 1.494 1.6852 -0.0152 -0.9980 22867TIP3 H225176 2.406 9.229 1.528 1.7681 -0.6203 -3.4294 22868TIP3 OH225177 7.672 9.410 2.067 0.9837 -0.0160 -0.3196 22868TIP3 H125178 7.709 9.338 2.016 -1.4543 -0.3737 -1.7223 22868TIP3 H225179 7.591 9.374 2.104 0.9285 1.3090 0.9347 22869TIP3 OH225180 7.596 3.327 0.629 -0.0659 0.0594 -0.4337 22869TIP3 H125181 7.545 3.297 0.704 0.2352 0.6010 -0.0029 22869TIP3 H225182 7.685 3.293 0.644 0.3664 1.4257 0.2433 22870TIP3 OH225183 4.743 7.795 10.791 -0.1532 0.3256 -0.1934 22870TIP3 H125184 4.716 7.865 10.850 -0.1672 1.7444 -1.8015 22870TIP3 H225185 4.706 7.819 10.706 0.8054 -1.0536 -1.0522 22871TIP3 OH225186 10.921 11.040 1.585 0.5847 -0.4937 0.7234 22871TIP3 H125187 10.895 10.973 1.648 0.2278 -1.0770 -0.0270 22871TIP3 H225188 10.868 11.117 1.608 -2.2191 -1.7802 -1.0315 22872TIP3 OH225189 2.511 2.312 11.281 -0.0226 -0.3773 0.4846 22872TIP3 H125190 2.473 2.333 11.366 0.8105 -1.0170 1.0398 22872TIP3 H225191 2.449 2.252 11.241 -0.3592 -0.1794 0.7082 22873TIP3 OH225192 2.971 7.975 11.483 -0.4234 0.4764 0.2068 22873TIP3 H125193 2.976 8.060 11.527 0.8780 0.9280 -0.7829 22873TIP3 H225194 3.006 7.913 11.548 -1.2410 0.6921 0.8750 22874TIP3 OH225195 2.076 10.159 2.156 -0.5407 0.4935 -0.4995 22874TIP3 H125196 2.171 10.166 2.144 -0.1699 -3.8310 -1.6759 22874TIP3 H225197 2.039 10.193 2.074 0.0065 1.5209 -0.3314 22875TIP3 OH225198 5.745 1.601 12.479 0.3412 0.5454 -0.5919 22875TIP3 H125199 5.762 1.695 12.474 0.3125 0.5428 -0.7500 22875TIP3 H225200 5.654 1.595 12.509 0.8479 0.5532 1.0228 22876TIP3 OH225201 9.632 10.318 10.673 -0.4923 -0.7804 -0.1265 22876TIP3 H125202 9.576 10.387 10.708 -1.2467 -1.3806 -0.1117 22876TIP3 H225203 9.719 10.336 10.709 -0.6783 0.1660 -0.1473 22877TIP3 OH225204 5.081 0.296 11.842 0.2190 0.4098 0.0395 22877TIP3 H125205 5.024 0.330 11.910 1.0192 0.1094 0.8824 22877TIP3 H225206 5.089 0.367 11.778 -1.0187 0.4780 -0.0525 22878TIP3 OH225207 2.260 0.265 10.138 -0.2089 0.3554 0.1760 22878TIP3 H125208 2.181 0.300 10.097 -1.5061 -0.0795 2.1772 22878TIP3 H225209 2.258 0.299 10.227 1.2560 -0.5969 0.6058 22879TIP3 OH225210 4.350 11.227 11.252 0.5886 0.3010 -0.2719 22879TIP3 H125211 4.382 11.314 11.274 -0.2566 0.0555 2.2031 22879TIP3 H225212 4.256 11.239 11.238 0.3861 -0.2676 0.5342 22880TIP3 OH225213 10.364 6.620 10.587 -0.0782 -0.2153 0.7553 22880TIP3 H125214 10.295 6.630 10.653 1.0778 -0.9199 2.1119 22880TIP3 H225215 10.353 6.697 10.531 -2.2134 -0.5179 0.6688 22881TIP3 OH225216 1.098 7.896 4.106 -0.5871 -0.1527 0.1355 22881TIP3 H125217 1.123 7.943 4.027 -0.8205 -2.2769 -1.2832 22881TIP3 H225218 1.003 7.904 4.110 -0.4548 1.2132 1.0772 22882TIP3 OH225219 1.839 7.521 13.038 0.6717 0.6117 0.4450 22882TIP3 H125220 1.766 7.557 12.987 0.6201 0.0891 0.1469 22882TIP3 H225221 1.814 7.537 13.130 1.1580 2.3292 0.3152 22883TIP3 OH225222 5.277 6.709 2.052 -0.2354 -0.6748 -0.0970 22883TIP3 H125223 5.195 6.743 2.017 -0.5603 -0.6586 0.6656 22883TIP3 H225224 5.333 6.787 2.061 -0.7353 -0.4239 0.9861 22884TIP3 OH225225 4.877 7.854 2.642 -0.2384 0.0353 0.8461 22884TIP3 H125226 4.872 7.937 2.594 1.7373 0.4761 1.3364 22884TIP3 H225227 4.897 7.879 2.732 -3.6177 -0.8030 1.9972 22885TIP3 OH225228 4.503 9.997 3.838 -0.9176 0.0892 -0.5106 22885TIP3 H125229 4.408 10.007 3.827 -0.7254 1.5303 -1.0634 22885TIP3 H225230 4.541 10.064 3.781 0.4103 0.7392 1.0563 22886TIP3 OH225231 10.832 4.739 3.305 -0.6315 0.7102 -0.3475 22886TIP3 H125232 10.899 4.722 3.239 0.7120 -0.2438 1.1645 22886TIP3 H225233 10.788 4.655 3.317 -1.0817 0.9544 -0.2601 22887TIP3 OH225234 1.095 9.661 3.219 -0.7413 0.2127 -0.3131 22887TIP3 H125235 1.178 9.646 3.175 1.1436 -0.2122 3.0569 22887TIP3 H225236 1.084 9.756 3.218 0.4448 0.3740 0.2358 22888TIP3 OH225237 1.378 7.060 1.852 0.1568 -0.0749 0.3485 22888TIP3 H125238 1.346 7.136 1.804 1.3141 0.6502 0.6645 22888TIP3 H225239 1.384 7.091 1.943 0.8434 -0.4647 0.4399 22889TIP3 OH225240 1.449 0.016 0.576 -0.1163 0.3968 -0.2340 22889TIP3 H125241 1.442 0.111 0.565 0.5167 0.4930 0.1096 22889TIP3 H225242 1.367 -0.019 0.541 0.1783 0.9698 -1.5350 22890TIP3 OH225243 9.421 5.422 11.545 -0.3319 0.0401 -0.8798 22890TIP3 H125244 9.494 5.360 11.547 0.8206 1.3415 1.8526 22890TIP3 H225245 9.459 5.506 11.568 -2.7215 0.6555 1.4110 22891TIP3 OH225246 6.481 5.505 11.063 0.1804 0.0418 0.2624 22891TIP3 H125247 6.536 5.498 10.985 1.6115 2.9750 0.8823 22891TIP3 H225248 6.395 5.477 11.034 0.8888 0.0671 -2.0890 22892TIP3 OH225249 10.928 9.644 13.580 -0.2014 0.7058 0.1461 22892TIP3 H125250 10.832 9.635 13.578 -0.2753 1.1205 1.1576 22892TIP3 H225251 10.945 9.722 13.527 -0.3880 0.3741 -0.4036 22893TIP3 OH225252 10.254 4.482 9.741 -0.6908 0.2396 0.8101 22893TIP3 H125253 10.250 4.548 9.810 0.1097 0.5250 0.5951 22893TIP3 H225254 10.273 4.531 9.661 -2.9362 0.0775 0.1058 22894TIP3 OH225255 5.798 5.242 1.496 0.1985 0.0244 0.0485 22894TIP3 H125256 5.817 5.320 1.443 1.2965 -0.8250 -0.8540 22894TIP3 H225257 5.840 5.260 1.580 0.5500 0.3593 -0.1939 22895TIP3 OH225258 3.516 7.597 12.918 -0.1596 -0.0921 0.5521 22895TIP3 H125259 3.590 7.646 12.882 0.1213 0.2470 1.5469 22895TIP3 H225260 3.464 7.663 12.965 -1.1989 -0.2975 -0.2876 22896TIP3 OH225261 6.133 2.200 2.666 -0.3046 -0.5354 0.1939 22896TIP3 H125262 6.131 2.291 2.637 -0.6099 -1.2694 -2.2598 22896TIP3 H225263 6.041 2.175 2.673 -0.2148 -0.9607 -0.1485 22897TIP3 OH225264 11.586 0.695 0.008 -0.4107 0.0836 0.1445 22897TIP3 H125265 11.563 0.777 0.051 0.8350 -1.0614 3.3069 22897TIP3 H225266 11.510 0.639 0.021 0.0303 -0.3178 1.1036 22898TIP3 OH225267 5.534 8.986 12.748 0.6896 -0.4502 0.2611 22898TIP3 H125268 5.602 8.921 12.732 1.0673 0.0448 -0.1933 22898TIP3 H225269 5.456 8.951 12.705 0.6047 -1.1000 0.9289 22899TIP3 OH225270 8.968 7.198 3.852 0.1219 -0.1967 0.1186 22899TIP3 H125271 9.003 7.285 3.831 3.0095 -1.2891 -0.0317 22899TIP3 H225272 8.937 7.164 3.768 -1.1382 0.6741 0.1958 22900TIP3 OH225273 11.319 4.113 2.693 -0.3075 -0.0842 0.5174 22900TIP3 H125274 11.379 4.041 2.674 -0.1712 -0.2654 1.5670 22900TIP3 H225275 11.232 4.078 2.675 -0.1737 -0.1940 0.0925 22901TIP3 OH225276 10.333 7.684 3.249 0.2039 -0.1591 -0.2639 22901TIP3 H125277 10.355 7.660 3.159 0.1518 -0.2799 -0.2452 22901TIP3 H225278 10.315 7.778 3.245 -2.4112 -0.6070 -0.9105 22902TIP3 OH225279 5.367 11.468 8.384 0.2360 0.0624 0.1588 22902TIP3 H125280 5.407 11.381 8.391 -0.4971 -0.4928 -1.8351 22902TIP3 H225281 5.278 11.456 8.416 -0.2688 -0.2783 -1.2855 22903TIP3 OH225282 11.180 5.382 3.908 0.4280 0.0903 -0.4255 22903TIP3 H125283 11.162 5.401 3.816 -1.6817 -1.1454 -0.3260 22903TIP3 H225284 11.240 5.307 3.905 1.4276 0.8704 -0.7495 22904TIP3 OH225285 3.809 1.415 3.944 -0.1230 0.4811 -0.1416 22904TIP3 H125286 3.813 1.399 4.039 -1.6516 -2.5791 -0.4655 22904TIP3 H225287 3.828 1.330 3.905 -0.3344 1.4858 -2.5964 22905TIP3 OH225288 4.253 7.921 11.772 -0.0896 -0.1797 0.4446 22905TIP3 H125289 4.224 8.009 11.749 0.5837 -0.4985 -1.9638 22905TIP3 H225290 4.183 7.863 11.740 -0.4503 -0.5615 1.8529 22906TIP3 OH225291 9.739 6.685 0.171 -0.2084 -0.1216 -0.2333 22906TIP3 H125292 9.798 6.636 0.230 0.0578 2.6190 2.0040 22906TIP3 H225293 9.796 6.748 0.128 -1.1027 0.9061 0.0557 22907TIP3 OH225294 5.645 8.691 11.024 -0.3397 -0.0551 -0.2040 22907TIP3 H125295 5.713 8.659 11.083 -0.7138 0.0284 0.2858 22907TIP3 H225296 5.572 8.630 11.037 0.0295 -0.8362 -1.5787 22908TIP3 OH225297 9.300 4.434 10.638 0.2448 -0.3008 -0.0923 22908TIP3 H125298 9.218 4.392 10.610 1.2477 -1.5965 -1.2421 22908TIP3 H225299 9.273 4.520 10.669 -1.6701 -1.0475 0.4923 22909TIP3 OH225300 10.340 5.430 0.079 1.3002 -0.1566 -0.0944 22909TIP3 H125301 10.272 5.362 0.073 2.0548 -1.1961 2.2208 22909TIP3 H225302 10.417 5.391 0.039 1.4528 -0.2673 0.3067 22910TIP3 OH225303 7.776 6.571 0.811 0.5240 -0.0639 -0.3142 22910TIP3 H125304 7.729 6.543 0.890 -1.2602 -0.7469 -1.5468 22910TIP3 H225305 7.856 6.612 0.844 -0.8698 1.0878 1.9394 22911TIP3 OH225306 3.210 10.403 4.146 -0.0833 -0.1341 0.4319 22911TIP3 H125307 3.234 10.411 4.239 -1.1455 1.5989 0.5869 22911TIP3 H225308 3.294 10.390 4.101 0.6336 0.7947 1.4495 22912TIP3 OH225309 2.879 7.005 0.716 0.0387 0.1267 0.1516 22912TIP3 H125310 2.811 7.071 0.733 -1.3999 -1.1573 -0.3472 22912TIP3 H225311 2.877 6.949 0.793 2.7441 1.7742 1.5665 22913TIP3 OH225312 0.695 2.132 12.486 -0.9148 0.3727 0.2961 22913TIP3 H125313 0.645 2.143 12.567 -1.3365 0.8540 -0.0233 22913TIP3 H225314 0.775 2.183 12.500 -1.2511 0.9424 0.1957 22914TIP3 OH225315 3.496 7.039 13.629 0.4258 0.3927 0.3574 22914TIP3 H125316 3.470 7.129 13.651 -1.6641 0.2043 -1.1294 22914TIP3 H225317 3.514 7.042 13.535 0.7393 -0.6841 0.3714 22915TIP3 OH225318 7.675 6.861 13.483 -1.1071 0.0568 0.2820 22915TIP3 H125319 7.677 6.918 13.405 -0.7302 -1.2732 -0.7205 22915TIP3 H225320 7.723 6.783 13.456 -1.6323 -0.7553 1.6281 22916TIP3 OH225321 4.039 0.070 11.355 -0.7019 -0.3512 -0.0363 22916TIP3 H125322 3.945 0.062 11.375 -1.0356 0.2270 -1.2898 22916TIP3 H225323 4.077 -0.011 11.388 -1.7283 -0.8274 0.0320 22917TIP3 OH225324 0.890 10.962 10.992 -0.4116 -0.0833 -0.1929 22917TIP3 H125325 0.935 10.975 10.908 -0.0534 -0.1831 -0.0186 22917TIP3 H225326 0.933 11.022 11.052 -0.5914 -0.0968 -0.0498 22918TIP3 OH225327 7.988 8.273 11.201 -0.3083 0.4183 -0.3744 22918TIP3 H125328 8.047 8.198 11.198 -0.4636 0.2874 -0.1543 22918TIP3 H225329 7.902 8.236 11.220 -0.3424 0.6767 -0.0154 22919TIP3 OH225330 2.292 4.211 12.143 -0.6241 0.2918 -0.0431 22919TIP3 H125331 2.377 4.170 12.127 -1.0993 -0.6471 -0.2288 22919TIP3 H225332 2.287 4.217 12.239 0.3870 1.9956 -0.0427 22920TIP3 OH225333 3.907 10.982 1.604 0.4689 -0.5393 0.0083 22920TIP3 H125334 3.842 10.983 1.534 0.1387 -1.4966 0.2961 22920TIP3 H225335 3.946 11.070 1.601 -2.5148 0.9759 1.4057 22921TIP3 OH225336 2.321 5.581 12.931 -0.3585 0.2121 0.7700 22921TIP3 H125337 2.391 5.589 12.996 -0.5496 0.5958 0.9330 22921TIP3 H225338 2.315 5.487 12.913 2.0238 0.3492 -1.2520 22922TIP3 OH225339 7.697 6.575 1.408 -0.3562 -0.5522 -0.0465 22922TIP3 H125340 7.758 6.536 1.470 1.8266 0.5558 -1.3941 22922TIP3 H225341 7.643 6.502 1.378 0.6302 -1.6659 0.8028 22923TIP3 OH225342 2.820 10.622 2.950 0.1227 -0.6619 0.4918 22923TIP3 H125343 2.757 10.678 2.904 0.6466 1.5814 2.2956 22923TIP3 H225344 2.879 10.590 2.882 0.5557 2.0650 -0.5390 22924TIP3 OH225345 7.119 8.457 12.061 0.3322 0.1204 0.3519 22924TIP3 H125346 7.077 8.414 12.136 0.5375 -1.0866 -0.1953 22924TIP3 H225347 7.205 8.415 12.055 -0.6057 -1.6719 -2.0533 22925TIP3 OH225348 6.771 3.359 11.560 0.3797 -0.4132 -0.3009 22925TIP3 H125349 6.783 3.439 11.508 2.4097 -0.3483 0.1550 22925TIP3 H225350 6.773 3.389 11.651 0.3205 -0.8940 -0.1387 22926TIP3 OH225351 4.436 11.501 11.367 0.0271 -0.5504 -0.2387 22926TIP3 H125352 4.498 11.519 11.297 0.1881 -0.3189 -0.0390 22926TIP3 H225353 4.474 11.543 11.444 -0.0431 -0.9855 0.0348 22927TIP3 OH225354 10.753 4.943 8.820 -0.0853 -0.0479 0.9617 22927TIP3 H125355 10.760 4.859 8.773 -0.4169 0.1784 0.5005 22927TIP3 H225356 10.707 4.921 8.901 0.3466 -0.4148 1.1158 22928TIP3 OH225357 1.755 4.630 4.562 -0.2483 -0.6282 0.1720 22928TIP3 H125358 1.800 4.706 4.600 0.3519 -1.3664 0.9790 22928TIP3 H225359 1.789 4.555 4.612 -2.3359 -1.2196 0.8128 22929TIP3 OH225360 5.483 0.493 4.269 0.0307 0.1084 0.2637 22929TIP3 H125361 5.480 0.473 4.175 1.5864 -0.6397 0.3440 22929TIP3 H225362 5.440 0.419 4.310 -0.7100 0.4667 0.1587 22930TIP3 OH225363 4.657 0.439 1.523 -0.5115 -0.7156 0.2785 22930TIP3 H125364 4.701 0.391 1.594 0.8034 -1.3059 -0.8972 22930TIP3 H225365 4.716 0.511 1.503 -0.3773 -1.1391 -0.8924 22931TIP3 OH225366 3.908 8.709 13.251 -0.5871 -0.1731 0.1804 22931TIP3 H125367 3.977 8.645 13.268 -1.6808 -1.0773 1.4919 22931TIP3 H225368 3.928 8.782 13.308 -0.8862 -0.5905 0.8345 22932TIP3 OH225369 7.474 5.142 3.147 0.3506 0.3318 0.0947 22932TIP3 H125370 7.432 5.084 3.083 -2.0820 0.4839 1.4144 22932TIP3 H225371 7.480 5.089 3.227 0.1727 1.1758 0.6827 22933TIP3 OH225372 10.933 2.393 10.577 -0.6299 -0.0833 0.1100 22933TIP3 H125373 10.884 2.319 10.542 0.5143 -1.2662 0.8943 22933TIP3 H225374 10.954 2.367 10.667 0.1409 1.0217 0.2687 22934TIP3 OH225375 6.667 9.105 3.095 0.1490 -0.2229 0.1925 22934TIP3 H125376 6.698 9.174 3.036 -0.3052 -0.2109 -0.0392 22934TIP3 H225377 6.601 9.058 3.044 -0.1599 -0.2898 0.6434 22935TIP3 OH225378 4.776 3.823 2.363 0.4786 0.3821 0.0313 22935TIP3 H125379 4.758 3.729 2.363 -1.2968 0.6870 -0.5948 22935TIP3 H225380 4.818 3.840 2.448 -0.4206 -0.7601 0.7286 22936TIP3 OH225381 10.368 4.403 9.430 0.0423 0.0156 -0.4411 22936TIP3 H125382 10.303 4.355 9.482 -1.5633 -1.3529 -3.4399 22936TIP3 H225383 10.380 4.349 9.351 1.5710 2.4119 -1.9842 22937TIP3 OH225384 10.444 7.231 10.160 1.0871 -0.3179 -0.4648 22937TIP3 H125385 10.443 7.260 10.069 1.6929 1.4700 0.0645 22937TIP3 H225386 10.355 7.248 10.191 1.2299 0.2985 -0.3754 22938TIP3 OH225387 1.937 11.516 11.560 -0.2853 -0.6601 -0.3025 22938TIP3 H125388 2.031 11.513 11.580 -0.4909 -0.7577 0.7209 22938TIP3 H225389 1.897 11.457 11.624 -1.1897 0.4867 0.2223 22939TIP3 OH225390 9.350 5.219 1.546 0.4833 0.3738 -0.4267 22939TIP3 H125391 9.412 5.239 1.475 -0.2851 0.6087 -1.0501 22939TIP3 H225392 9.371 5.129 1.571 -0.3459 -0.3414 -2.1469 22940TIP3 OH225393 5.017 9.838 0.587 -0.0283 0.2749 0.2513 22940TIP3 H125394 5.047 9.928 0.603 0.1782 0.7534 -2.4195 22940TIP3 H225395 4.921 9.844 0.591 -0.0642 0.8991 -1.0284 22941TIP3 OH225396 0.794 3.591 12.808 0.2600 0.5577 -0.2113 22941TIP3 H125397 0.865 3.645 12.772 0.6524 1.0949 1.2824 22941TIP3 H225398 0.838 3.513 12.840 0.7579 2.1141 3.3722 22942TIP3 OH225399 3.933 8.065 11.249 -0.6755 -0.7403 -0.1589 22942TIP3 H125400 3.994 8.138 11.261 -0.4507 -0.9230 -0.1881 22942TIP3 H225401 3.982 8.000 11.200 -0.7546 -1.0642 0.1852 22943TIP3 OH225402 6.548 -0.005 0.433 0.3724 -0.2213 0.2153 22943TIP3 H125403 6.622 0.055 0.438 1.4595 -1.5321 0.7267 22943TIP3 H225404 6.479 0.045 0.391 1.3229 1.2698 0.3459 22944TIP3 OH225405 10.212 6.290 13.020 -0.1325 0.0042 -0.3619 22944TIP3 H125406 10.279 6.229 13.052 -0.3808 0.3059 0.7843 22944TIP3 H225407 10.180 6.334 13.099 -2.0250 -0.4539 -0.8302 22945TIP3 OH225408 4.670 10.876 3.570 -0.4409 -0.1141 -0.9495 22945TIP3 H125409 4.618 10.937 3.623 0.9463 -0.1983 0.5897 22945TIP3 H225410 4.712 10.931 3.505 -0.0526 0.4201 -0.2552 22946TIP3 OH225411 5.744 5.828 9.759 0.1625 0.0131 0.1999 22946TIP3 H125412 5.824 5.818 9.811 -0.2374 0.1950 0.8675 22946TIP3 H225413 5.744 5.752 9.701 0.1706 -0.7002 1.0991 22947TIP3 OH225414 6.267 9.242 2.743 0.3866 -0.2639 0.0818 22947TIP3 H125415 6.359 9.235 2.768 0.3596 1.8514 1.0090 22947TIP3 H225416 6.230 9.156 2.763 1.9482 -0.8363 0.6342 22948TIP3 OH225417 2.166 3.087 4.149 -0.0410 0.1794 -0.3528 22948TIP3 H125418 2.255 3.053 4.147 -0.5876 -1.5072 -3.7302 22948TIP3 H225419 2.175 3.180 4.129 1.0053 0.2475 0.3999 22949TIP3 OH225420 10.644 4.872 0.311 0.0309 0.1406 0.0508 22949TIP3 H125421 10.586 4.825 0.371 1.5403 0.1050 1.5805 22949TIP3 H225422 10.628 4.833 0.225 0.7270 -2.7883 1.1200 22950TIP3 OH225423 9.667 4.350 11.350 0.2465 -0.4626 -0.7500 22950TIP3 H125424 9.618 4.393 11.281 -0.3913 0.7292 0.3924 22950TIP3 H225425 9.602 4.296 11.396 0.7445 -1.5585 -1.2941 22951TIP3 OH225426 10.189 5.127 11.554 0.5535 0.7781 -0.2615 22951TIP3 H125427 10.226 5.095 11.472 2.6612 1.6371 0.2932 22951TIP3 H225428 10.243 5.087 11.622 -0.2651 1.1983 0.6582 22952TIP3 OH225429 5.090 3.281 4.561 0.1114 0.0407 -0.8342 22952TIP3 H125430 5.178 3.255 4.536 0.3355 0.0469 -0.0874 22952TIP3 H225431 5.103 3.352 4.624 -0.3698 -0.9543 0.4262 22953TIP3 OH225432 5.817 10.264 0.348 -0.0322 0.2815 0.1154 22953TIP3 H125433 5.850 10.234 0.433 0.8231 -0.6770 -0.5230 22953TIP3 H225434 5.894 10.303 0.305 -0.6085 1.3522 0.0331 22954TIP3 OH225435 2.461 8.611 0.264 -0.1152 -0.3696 0.2117 22954TIP3 H125436 2.499 8.671 0.200 -0.0909 0.9717 1.4328 22954TIP3 H225437 2.383 8.656 0.296 0.1396 -0.7565 1.4740 22955TIP3 OH225438 4.926 1.602 10.784 0.2540 0.0725 -0.0682 22955TIP3 H125439 4.905 1.609 10.877 -2.1189 -3.1166 -0.2341 22955TIP3 H225440 4.851 1.642 10.739 -1.2847 -3.0979 -0.5588 22956TIP3 OH225441 3.965 9.737 0.780 0.2326 0.1819 0.5747 22956TIP3 H125442 4.016 9.744 0.699 0.8951 -3.7099 0.4521 22956TIP3 H225443 4.021 9.776 0.847 1.8705 -0.8036 -0.1397 22957TIP3 OH225444 6.805 8.757 1.282 0.7174 0.6676 -0.4802 22957TIP3 H125445 6.795 8.713 1.366 0.1883 -0.7702 -1.2690 22957TIP3 H225446 6.899 8.772 1.274 0.9392 -0.5571 -0.2998 22958TIP3 OH225447 6.981 9.993 11.115 0.3849 -0.2196 0.2214 22958TIP3 H125448 6.938 10.053 11.054 0.8892 -0.4542 -0.3716 22958TIP3 H225449 7.074 10.006 11.100 0.5098 -0.5151 0.7205 22959TIP3 OH225450 5.293 7.586 9.782 0.4705 0.4290 -0.1199 22959TIP3 H125451 5.232 7.513 9.790 1.4763 -0.2997 1.5193 22959TIP3 H225452 5.335 7.573 9.697 -1.0930 0.5294 -0.9295 22960TIP3 OH225453 3.797 10.025 3.159 -0.4100 0.1330 -0.6523 22960TIP3 H125454 3.730 9.988 3.103 -0.4727 1.7556 -1.7247 22960TIP3 H225455 3.862 9.955 3.169 -1.1944 -0.7236 -1.3879 22961TIP3 OH225456 6.591 8.197 4.064 -0.0249 -0.0038 0.2095 22961TIP3 H125457 6.540 8.193 3.983 -1.0963 0.0081 0.8720 22961TIP3 H225458 6.604 8.105 4.088 0.4378 -0.0115 -0.0503 22962TIP3 OH225459 5.596 8.134 11.972 0.0729 0.5073 0.2325 22962TIP3 H125460 5.671 8.147 12.030 0.0277 -0.9381 0.6603 22962TIP3 H225461 5.631 8.145 11.884 0.9481 -0.7336 0.3977 22963TIP3 OH225462 11.262 1.224 3.719 -0.1809 -0.3425 -0.3113 22963TIP3 H125463 11.253 1.183 3.633 0.8360 -2.5654 0.5963 22963TIP3 H225464 11.356 1.239 3.729 -0.5159 2.7071 -0.7619 22964TIP3 OH225465 7.152 9.201 13.036 0.3094 0.1212 0.3322 22964TIP3 H125466 7.059 9.221 13.049 0.1407 -0.6788 0.4276 22964TIP3 H225467 7.197 9.282 13.057 -0.4528 0.9170 -0.9621 22965TIP3 OH225468 3.397 10.767 0.065 0.5114 -0.0318 -0.3340 22965TIP3 H125469 3.304 10.745 0.061 0.3033 -0.6203 3.6628 22965TIP3 H225470 3.405 10.847 0.014 -1.5942 -1.2808 -2.9038 22966TIP3 OH225471 2.546 9.761 13.274 -0.0596 -0.2149 -0.1569 22966TIP3 H125472 2.606 9.817 13.225 0.4573 1.1851 1.9850 22966TIP3 H225473 2.528 9.809 13.354 -2.1317 -1.7216 0.3562 22967TIP3 OH225474 2.229 4.450 3.234 -0.1229 0.4603 0.1295 22967TIP3 H125475 2.321 4.470 3.250 0.4168 -1.3436 -0.3552 22967TIP3 H225476 2.185 4.534 3.235 1.2230 1.2174 2.2121 22968TIP3 OH225477 9.825 4.153 2.567 -0.3903 0.0929 -0.4638 22968TIP3 H125478 9.855 4.099 2.493 -2.6051 -0.7467 -0.8064 22968TIP3 H225479 9.766 4.217 2.527 -1.0027 0.1344 0.4999 22969TIP3 OH225480 5.359 9.286 11.021 -0.0728 -0.2286 0.2502 22969TIP3 H125481 5.422 9.320 10.958 -0.7769 1.2465 0.3022 22969TIP3 H225482 5.383 9.194 11.033 0.6760 -0.2719 -1.4173 22970TIP3 OH225483 8.449 8.785 4.599 -0.5266 1.4297 0.1349 22970TIP3 H125484 8.498 8.837 4.535 2.7312 -1.0183 0.3841 22970TIP3 H225485 8.454 8.836 4.679 2.5234 0.9804 0.3561 22971TIP3 OH225486 6.392 7.309 10.682 0.0184 -0.3496 0.2911 22971TIP3 H125487 6.355 7.231 10.722 2.6813 -2.1846 -0.5451 22971TIP3 H225488 6.487 7.293 10.681 0.4583 1.6253 -2.4236 22972TIP3 OH225489 4.500 0.387 9.746 0.2437 0.2239 0.2482 22972TIP3 H125490 4.573 0.448 9.731 2.0090 -2.0709 -1.2901 22972TIP3 H225491 4.437 0.408 9.678 1.4724 -0.4388 -1.1736 22973TIP3 OH225492 0.724 0.560 12.629 -0.4057 0.3689 -0.1458 22973TIP3 H125493 0.731 0.489 12.694 0.8373 -2.0604 -2.7417 22973TIP3 H225494 0.808 0.605 12.633 0.0200 -0.3611 -0.6508 22974TIP3 OH225495 7.785 3.072 3.547 -0.6923 -0.4526 -0.6449 22974TIP3 H125496 7.832 3.153 3.527 -2.0885 0.4252 -0.4957 22974TIP3 H225497 7.756 3.084 3.638 -2.6358 -0.2255 -1.2625 22975TIP3 OH225498 7.784 8.441 10.483 0.7157 0.0820 -0.0212 22975TIP3 H125499 7.741 8.508 10.536 -0.6547 -0.1390 -0.8173 22975TIP3 H225500 7.877 8.466 10.484 0.0863 2.8882 -1.5121 22976TIP3 OH225501 9.371 4.673 0.796 -0.2564 -0.2949 0.2468 22976TIP3 H125502 9.369 4.740 0.728 0.2010 -0.2661 0.2570 22976TIP3 H225503 9.319 4.709 0.867 1.5074 0.8800 1.0038 22977TIP3 OH225504 10.689 4.079 10.825 0.1235 -0.1852 -0.1819 22977TIP3 H125505 10.649 3.993 10.813 0.2592 -0.3256 0.3300 22977TIP3 H225506 10.616 4.138 10.839 0.0979 -0.7622 2.7918 22978TIP3 OH225507 3.779 1.748 10.854 0.8410 0.0199 0.1789 22978TIP3 H125508 3.751 1.750 10.763 -1.0859 1.3161 0.7352 22978TIP3 H225509 3.855 1.806 10.857 0.2490 0.8418 -0.4147 22979TIP3 OH225510 9.699 11.054 3.494 -0.1254 -0.0348 0.2986 22979TIP3 H125511 9.715 10.965 3.525 -1.3025 0.1495 1.5092 22979TIP3 H225512 9.613 11.078 3.530 0.2760 1.6809 0.2234 22980TIP3 OH225513 2.531 3.172 2.482 0.1915 -0.0097 -0.2456 22980TIP3 H125514 2.438 3.182 2.461 0.7435 0.4828 -2.7191 22980TIP3 H225515 2.568 3.259 2.467 1.5152 -0.8300 -2.1470 22981TIP3 OH225516 10.249 2.827 10.241 -0.2447 0.6301 -0.4321 22981TIP3 H125517 10.227 2.917 10.219 -1.3796 0.2893 -0.7244 22981TIP3 H225518 10.169 2.791 10.279 0.5361 0.0749 0.7595 22982TIP3 OH225519 6.062 8.328 1.620 -0.0833 -0.3386 0.7455 22982TIP3 H125520 6.040 8.353 1.530 -1.7724 -2.3747 0.5036 22982TIP3 H225521 6.097 8.239 1.612 0.8550 -0.1046 2.0103 22983TIP3 OH225522 0.639 9.480 10.253 -0.2948 -0.6718 -0.4280 22983TIP3 H125523 0.717 9.441 10.213 0.5407 0.1733 0.3330 22983TIP3 H225524 0.673 9.555 10.302 -1.3594 -1.3377 1.3869 22984TIP3 OH225525 4.763 11.302 0.449 0.0160 -0.0788 0.1861 22984TIP3 H125526 4.718 11.356 0.514 0.9312 1.5990 -0.4920 22984TIP3 H225527 4.810 11.365 0.395 -1.1025 -1.3272 -2.4520 22985TIP3 OH225528 5.225 9.771 0.410 0.0258 -0.0378 0.4166 22985TIP3 H125529 5.296 9.767 0.474 0.3329 1.2213 0.1875 22985TIP3 H225530 5.147 9.791 0.462 0.0869 -0.0481 0.5128 22986TIP3 OH225531 4.950 9.255 4.749 -0.3212 -0.4367 -0.2173 22986TIP3 H125532 4.887 9.314 4.708 1.1765 0.0011 -2.0485 22986TIP3 H225533 4.915 9.167 4.732 0.4118 -0.2970 -2.8908 22987TIP3 OH225534 4.284 8.385 3.038 -0.1075 0.1727 0.0838 22987TIP3 H125535 4.207 8.337 3.068 0.4586 -1.6857 -1.2450 22987TIP3 H225536 4.358 8.334 3.071 0.5489 1.0441 -0.0099 22988TIP3 OH225537 6.208 2.239 3.105 0.2892 0.2402 -1.0976 22988TIP3 H125538 6.144 2.173 3.079 0.4362 -1.0612 1.5397 22988TIP3 H225539 6.292 2.205 3.072 0.1632 -0.1324 -1.0436 22989TIP3 OH225540 1.690 8.037 1.057 -0.5236 -0.2741 0.2255 22989TIP3 H125541 1.753 7.975 1.020 -0.5004 -1.1640 1.6866 22989TIP3 H225542 1.622 7.982 1.095 -1.8645 0.6676 -0.7284 22990TIP3 OH225543 9.176 10.138 2.989 0.4672 -0.6472 -0.1474 22990TIP3 H125544 9.212 10.198 2.924 -3.0511 -0.7834 -2.4951 22990TIP3 H225545 9.193 10.051 2.953 -1.6150 -0.7205 -1.0998 22991TIP3 OH225546 4.443 0.666 2.285 -0.2577 0.4235 0.1419 22991TIP3 H125547 4.405 0.610 2.217 -0.1967 0.9224 -0.3054 22991TIP3 H225548 4.535 0.673 2.261 0.5982 -2.1670 2.1332 22992TIP3 OH225549 3.157 8.368 1.468 0.1114 0.4926 0.0510 22992TIP3 H125550 3.095 8.378 1.395 1.7583 -1.4502 -1.7681 22992TIP3 H225551 3.224 8.434 1.451 0.1763 0.4609 0.1868 22993TIP3 OH225552 5.865 10.716 0.521 0.1079 0.6378 0.4271 22993TIP3 H125553 5.881 10.684 0.432 0.2523 0.7142 0.4253 22993TIP3 H225554 5.948 10.755 0.547 -0.6721 3.0885 -0.4459 22994TIP3 OH225555 3.948 2.149 11.754 -0.2659 0.4812 0.0136 22994TIP3 H125556 3.936 2.126 11.846 -0.0783 0.5529 0.0550 22994TIP3 H225557 3.980 2.239 11.755 1.3509 -0.0579 -0.0448 22995TIP3 OH225558 8.710 6.598 12.227 -0.3123 0.5668 0.0144 22995TIP3 H125559 8.660 6.554 12.158 0.1454 -0.3838 0.2855 22995TIP3 H225560 8.707 6.691 12.203 0.7540 0.1526 -1.8821 22996TIP3 OH225561 0.294 8.778 4.034 0.2272 0.6316 0.2767 22996TIP3 H125562 0.330 8.841 3.973 -1.3020 0.1813 -1.1796 22996TIP3 H225563 0.199 8.794 4.033 -0.1111 -1.0592 0.5492 22997TIP3 OH225564 5.296 5.815 2.484 0.1910 -0.0518 -0.0731 22997TIP3 H125565 5.285 5.900 2.440 2.6990 0.1541 -0.4782 22997TIP3 H225566 5.298 5.752 2.412 -1.8929 -0.5360 0.2427 22998TIP3 OH225567 7.306 9.489 1.734 0.3016 -0.5136 -0.1182 22998TIP3 H125568 7.255 9.570 1.730 2.9197 1.3526 1.2688 22998TIP3 H225569 7.253 9.429 1.787 -1.1501 0.7124 -0.1146 22999TIP3 OH225570 8.164 10.932 4.395 -0.2357 0.0190 0.3789 22999TIP3 H125571 8.151 10.866 4.463 -2.3445 1.5520 1.5905 22999TIP3 H225572 8.218 10.999 4.437 -1.8134 1.1260 0.7396 23000TIP3 OH225573 10.332 2.451 1.490 0.4230 0.0933 0.1940 23000TIP3 H125574 10.318 2.546 1.495 -0.3462 0.0842 -1.2309 23000TIP3 H225575 10.425 2.440 1.507 0.5051 1.0935 0.4946 23001TIP3 OH225576 3.835 9.995 1.593 0.1133 0.1321 0.2345 23001TIP3 H125577 3.784 9.919 1.564 -2.6361 1.7065 0.5190 23001TIP3 H225578 3.903 9.959 1.649 -1.6107 -2.1057 1.0446 23002TIP3 OH225579 8.866 1.039 1.100 -0.2264 0.7719 0.2152 23002TIP3 H125580 8.881 1.107 1.166 -0.4040 0.1267 0.9304 23002TIP3 H225581 8.903 0.960 1.139 0.0282 0.4663 -0.6346 23003TIP3 OH225582 5.200 6.406 8.674 -0.5077 0.0272 -0.0581 23003TIP3 H125583 5.200 6.377 8.583 2.9787 -0.2334 -0.0855 23003TIP3 H225584 5.169 6.497 8.671 0.1084 0.2034 -1.5709 23004TIP3 OH225585 11.305 0.964 11.504 -0.0336 -0.2207 0.2328 23004TIP3 H125586 11.357 1.036 11.538 -0.7002 1.3693 -1.9183 23004TIP3 H225587 11.299 0.980 11.410 0.6878 -3.6944 -0.5494 23005TIP3 OH225588 7.864 10.605 12.628 -0.1175 -0.3476 0.5147 23005TIP3 H125589 7.775 10.636 12.644 0.0938 -0.6020 2.5296 23005TIP3 H225590 7.900 10.591 12.716 1.5701 -1.2137 -0.2694 23006TIP3 OH225591 5.556 2.300 2.999 0.2176 -0.1593 0.4511 23006TIP3 H125592 5.497 2.327 2.928 1.2420 1.0258 0.0066 23006TIP3 H225593 5.587 2.214 2.973 -1.5586 -0.9698 0.8728 23007TIP3 OH225594 10.170 6.481 3.542 -0.5253 0.0090 0.3140 23007TIP3 H125595 10.191 6.429 3.620 -1.0827 -0.5109 0.1281 23007TIP3 H225596 10.180 6.420 3.469 1.0505 0.7752 -0.1524 23008TIP3 OH225597 6.747 9.057 5.027 0.3320 0.3093 -0.1249 23008TIP3 H125598 6.806 9.016 5.090 -0.0105 -0.0501 -0.0400 23008TIP3 H225599 6.789 9.140 5.006 0.4692 0.4128 0.5468 23009TIP3 OH225600 1.882 8.368 2.535 0.0260 0.3538 0.4259 23009TIP3 H125601 1.913 8.327 2.616 1.9567 0.8811 0.0123 23009TIP3 H225602 1.787 8.360 2.538 0.0281 0.6188 2.8864 23010TIP3 OH225603 5.546 9.867 2.524 0.2175 -0.2523 0.3685 23010TIP3 H125604 5.476 9.883 2.588 -0.0286 -1.3173 0.3786 23010TIP3 H225605 5.592 9.789 2.557 0.2216 -0.6896 -0.6345 23011TIP3 OH225606 8.245 2.965 10.047 -0.0500 -0.1918 -0.0384 23011TIP3 H125607 8.184 2.973 9.974 -1.0344 -2.7385 0.3753 23011TIP3 H225608 8.289 2.881 10.032 1.6071 0.4413 0.9725 23012TIP3 OH225609 6.625 6.511 9.586 -0.2376 0.0517 0.1759 23012TIP3 H125610 6.534 6.489 9.570 0.2748 -2.2159 0.0506 23012TIP3 H225611 6.675 6.458 9.524 1.1731 1.5187 -0.0263 23013TIP3 OH225612 6.258 2.500 9.591 0.2648 0.5041 -0.1598 23013TIP3 H125613 6.198 2.473 9.522 -0.2446 0.3864 0.3175 23013TIP3 H225614 6.206 2.557 9.647 0.6015 0.4115 0.2542 23014TIP3 OH225615 6.718 10.381 12.307 -0.8222 0.2190 0.3752 23014TIP3 H125616 6.760 10.445 12.249 -0.3890 0.8790 1.3812 23014TIP3 H225617 6.694 10.309 12.250 -0.0614 0.6806 -0.5608 23015TIP3 OH225618 2.496 0.483 1.540 0.6825 0.0580 0.1347 23015TIP3 H125619 2.464 0.535 1.467 -2.0264 0.4451 1.4626 23015TIP3 H225620 2.575 0.440 1.507 0.7550 1.8475 -2.2803 23016TIP3 OH225621 4.296 10.401 3.993 -0.4686 0.2041 -0.7229 23016TIP3 H125622 4.310 10.471 3.931 2.4661 0.4777 0.1248 23016TIP3 H225623 4.296 10.321 3.940 -0.5742 0.5999 -1.3250 23017TIP3 OH225624 6.939 9.070 10.582 -0.2446 0.4591 -0.2059 23017TIP3 H125625 6.857 9.079 10.533 0.3584 0.4769 -1.2388 23017TIP3 H225626 6.976 9.158 10.584 -0.2606 0.4612 0.3070 23018TIP3 OH225627 3.218 1.966 0.948 0.1744 -0.0544 -0.3582 23018TIP3 H125628 3.213 1.876 0.915 -1.0763 -0.0928 -0.0924 23018TIP3 H225629 3.165 2.016 0.886 1.0662 0.5589 -0.6438 23019TIP3 OH225630 5.530 5.985 9.693 -0.1918 0.4209 0.3618 23019TIP3 H125631 5.457 5.925 9.703 0.2547 -0.0850 0.6312 23019TIP3 H225632 5.607 5.935 9.722 0.4862 0.4401 -1.2584 23020TIP3 OH225633 2.161 4.055 1.754 0.6162 0.4788 0.2296 23020TIP3 H125634 2.173 3.971 1.710 -1.8070 0.4566 -0.5271 23020TIP3 H225635 2.188 4.120 1.690 -2.3920 0.4211 -1.2628 23021TIP3 OH225636 5.200 6.957 10.409 -0.6617 0.0955 -0.3954 23021TIP3 H125637 5.112 6.939 10.376 -0.2360 2.4367 -3.2983 23021TIP3 H225638 5.187 7.027 10.474 -0.9385 0.4604 -0.8436 23022TIP3 OH225639 3.180 9.674 1.431 -0.1667 -0.1316 0.4743 23022TIP3 H125640 3.258 9.727 1.450 -0.6645 0.8988 -0.2922 23022TIP3 H225641 3.165 9.625 1.512 2.1569 -1.5222 0.1504 23023TIP3 OH225642 11.470 3.295 1.099 -0.6045 -0.5941 0.0025 23023TIP3 H125643 11.502 3.208 1.077 0.0383 -1.1839 2.8630 23023TIP3 H225644 11.384 3.279 1.138 -0.2791 -0.0135 0.9766 23024TIP3 OH225645 5.279 8.793 10.564 -0.4860 0.0278 -0.2365 23024TIP3 H125646 5.355 8.805 10.508 1.0844 -1.6481 1.4057 23024TIP3 H225647 5.205 8.821 10.510 1.2265 1.5074 -1.9726 23025TIP3 OH225648 4.341 8.391 9.583 -0.2240 0.6354 0.2670 23025TIP3 H125649 4.300 8.315 9.541 -1.2336 0.9496 0.6397 23025TIP3 H225650 4.384 8.437 9.512 0.6489 -0.4282 0.0756 23026TIP3 OH225651 3.808 4.960 11.737 -0.1931 1.0693 -0.1595 23026TIP3 H125652 3.854 5.035 11.699 -1.6316 2.5434 0.8704 23026TIP3 H225653 3.810 4.976 11.831 0.9813 -1.1283 0.2636 23027TIP3 OH225654 0.592 11.612 12.596 -0.0689 -0.1207 -0.1426 23027TIP3 H125655 0.497 11.600 12.599 -0.2019 1.0291 1.4629 23027TIP3 H225656 0.627 11.538 12.646 -0.1700 -0.0660 0.0091 23028TIP3 OH225657 2.287 7.364 13.350 -0.4743 0.2835 -0.0758 23028TIP3 H125658 2.267 7.457 13.341 2.1411 0.7431 -3.1507 23028TIP3 H225659 2.272 7.328 13.262 0.2097 -1.8290 0.6069 23029TIP3 OH225660 10.195 6.782 0.106 -0.8462 -0.3992 -0.0550 23029TIP3 H125661 10.124 6.792 0.043 0.1580 1.3503 -0.9948 23029TIP3 H225662 10.156 6.804 0.191 -1.5070 0.1492 -0.4951 23030TIP3 OH225663 8.696 10.678 10.112 -0.3713 -0.5367 -0.0907 23030TIP3 H125664 8.656 10.735 10.046 0.7707 1.6101 1.0065 23030TIP3 H225665 8.659 10.591 10.092 -1.9391 0.4649 -2.0016 23031TIP3 OH225666 3.636 9.092 3.543 0.0031 0.2214 0.3259 23031TIP3 H125667 3.542 9.093 3.525 0.2499 -1.6593 -1.4676 23031TIP3 H225668 3.675 9.139 3.468 0.4759 1.7702 1.4961 23032TIP3 OH225669 10.844 7.666 8.987 0.7097 -0.3954 0.4298 23032TIP3 H125670 10.904 7.670 8.912 0.1164 -0.9284 -0.0832 23032TIP3 H225671 10.757 7.680 8.949 0.2614 -1.9304 0.8218 23033TIP3 OH225672 1.831 10.514 0.711 0.3008 -0.7664 -0.0915 23033TIP3 H125673 1.799 10.424 0.705 1.0232 -1.5296 4.1365 23033TIP3 H225674 1.923 10.505 0.738 0.4281 1.2350 0.2952 23034TIP3 OH225675 8.857 7.959 1.518 0.1968 0.0736 -0.2366 23034TIP3 H125676 8.932 8.017 1.532 0.2709 0.4776 -2.0546 23034TIP3 H225677 8.877 7.913 1.436 -1.5925 0.3050 -0.8448 23035TIP3 OH225678 8.051 8.937 3.319 -0.0154 -0.1775 -0.3181 23035TIP3 H125679 7.981 8.949 3.383 -0.9230 -2.3008 -0.8137 23035TIP3 H225680 8.128 8.917 3.373 -0.0597 0.9054 0.1813 23036TIP3 OH225681 0.063 8.931 10.856 0.1329 -0.0979 -0.5146 23036TIP3 H125682 0.091 8.883 10.934 -0.4838 0.2591 -0.0633 23036TIP3 H225683 0.027 9.013 10.890 -1.8438 -0.7058 -1.0112 23037TIP3 OH225684 3.326 11.427 13.042 -0.2215 0.1200 0.3901 23037TIP3 H125685 3.370 11.356 13.088 0.0660 -0.6919 -1.0848 23037TIP3 H225686 3.345 11.411 12.950 -0.8974 1.6148 -0.0361 23038TIP3 OH225687 7.466 1.754 10.774 0.4545 0.7324 0.1588 23038TIP3 H125688 7.452 1.844 10.744 -0.6298 0.4790 -0.1397 23038TIP3 H225689 7.512 1.763 10.857 0.1758 1.5805 0.2319 23039TIP3 OH225690 2.163 7.326 3.779 -0.0653 -0.2127 0.0359 23039TIP3 H125691 2.136 7.235 3.778 -0.1449 -0.1902 0.0868 23039TIP3 H225692 2.081 7.376 3.784 -0.1115 -0.0891 -1.4779 23040TIP3 OH225693 9.762 11.121 11.477 -0.2436 0.6940 -0.0765 23040TIP3 H125694 9.726 11.120 11.566 -2.7774 0.2992 -1.0404 23040TIP3 H225695 9.732 11.204 11.439 1.0282 0.9795 -0.5232 23041TIP3 OH225696 9.693 6.867 3.876 -0.5837 -0.1538 -0.0768 23041TIP3 H125697 9.602 6.878 3.905 -0.1186 1.8128 0.8262 23041TIP3 H225698 9.727 6.957 3.870 0.7540 -0.7323 -2.2679 23042TIP3 OH225699 4.311 4.922 4.706 -0.3149 0.1528 -0.3405 23042TIP3 H125700 4.295 4.958 4.793 0.7414 3.6498 -1.4298 23042TIP3 H225701 4.407 4.914 4.701 -0.4616 -2.4510 -0.4035 23043TIP3 OH225702 5.679 3.749 -0.008 -0.9307 -0.2803 0.0245 23043TIP3 H125703 5.696 3.702 0.073 0.3479 -1.9795 -1.1419 23043TIP3 H225704 5.758 3.735 -0.061 -2.2568 -0.4400 -2.0573 23044TIP3 OH225705 10.558 4.814 2.654 0.2089 -0.1486 -0.2193 23044TIP3 H125706 10.565 4.776 2.742 0.2321 1.7321 0.6574 23044TIP3 H225707 10.645 4.803 2.616 0.8469 0.8929 0.8586 23045TIP3 OH225708 5.871 10.830 9.878 -0.5198 0.1164 -0.3112 23045TIP3 H125709 5.952 10.781 9.862 -1.5265 -1.4605 -0.8324 23045TIP3 H225710 5.892 10.889 9.950 1.0069 -0.4662 -0.2450 23046TIP3 OH225711 6.299 11.379 3.509 -0.0005 0.2025 -0.0406 23046TIP3 H125712 6.235 11.356 3.576 0.0659 0.6659 0.1849 23046TIP3 H225713 6.326 11.295 3.472 -1.2309 0.0284 -0.6056 23047TIP3 OH225714 0.430 2.244 10.302 -0.5319 0.0087 0.8865 23047TIP3 H125715 0.351 2.205 10.339 -1.1644 -0.0268 -0.4140 23047TIP3 H225716 0.467 2.176 10.246 0.1686 0.1863 1.1245 23048TIP3 OH225717 1.163 2.105 2.208 0.5116 -0.2119 -0.2858 23048TIP3 H125718 1.086 2.154 2.178 0.3556 0.1556 0.6984 23048TIP3 H225719 1.237 2.156 2.177 0.3489 0.4614 0.4168 23049TIP3 OH225720 5.999 3.536 9.644 0.3646 -0.4826 0.0964 23049TIP3 H125721 6.032 3.532 9.734 1.6161 -0.3210 -0.3390 23049TIP3 H225722 6.071 3.573 9.593 0.2495 -2.0121 -1.2534 23050TIP3 OH225723 0.677 1.117 0.941 0.0565 0.1645 -0.4301 23050TIP3 H125724 0.762 1.074 0.954 -0.4718 0.0430 5.2577 23050TIP3 H225725 0.689 1.205 0.977 -2.2500 -0.0148 0.9536 23051TIP3 OH225726 2.069 4.564 1.270 -0.1213 -0.3062 -0.0202 23051TIP3 H125727 2.089 4.629 1.337 0.1017 -0.6214 0.2207 23051TIP3 H225728 2.070 4.614 1.188 0.1093 -0.0182 0.1541 23052TIP3 OH225729 6.303 10.833 10.630 0.3800 -0.0695 -0.2392 23052TIP3 H125730 6.375 10.841 10.692 1.1879 -0.4661 -1.0830 23052TIP3 H225731 6.224 10.840 10.683 1.0110 -2.3146 1.1340 23053TIP3 OH225732 0.596 0.280 3.448 0.4290 -0.4706 -0.0505 23053TIP3 H125733 0.557 0.194 3.433 -0.2288 -0.4222 1.2444 23053TIP3 H225734 0.568 0.332 3.373 -1.0812 -0.7687 0.2667 23054TIP3 OH225735 1.842 11.291 4.277 -0.3505 0.0194 0.4566 23054TIP3 H125736 1.762 11.250 4.243 -0.7981 1.7373 -0.7172 23054TIP3 H225737 1.814 11.337 4.356 -0.8012 1.4642 -0.5037 23055TIP3 OH225738 3.193 0.573 11.214 0.1793 -0.0857 0.0712 23055TIP3 H125739 3.260 0.536 11.271 -1.4900 -0.7736 1.7024 23055TIP3 H225740 3.159 0.499 11.165 -0.4814 -0.0369 0.4455 23056TIP3 OH225741 2.937 5.840 0.548 -0.2550 0.1767 0.5749 23056TIP3 H125742 3.031 5.847 0.533 -0.3490 1.5070 0.4880 23056TIP3 H225743 2.912 5.924 0.586 -1.3600 -0.2792 0.9099 23057TIP3 OH225744 4.237 7.225 10.998 -0.2806 0.2935 -0.3390 23057TIP3 H125745 4.310 7.253 11.053 1.2808 -0.5279 -1.8760 23057TIP3 H225746 4.242 7.281 10.920 -1.5474 0.4707 -0.3215 23058TIP3 OH225747 6.219 7.652 10.843 0.4194 -0.0386 -0.0148 23058TIP3 H125748 6.200 7.559 10.835 -0.9342 0.0934 1.2109 23058TIP3 H225749 6.135 7.695 10.823 1.1753 0.9645 -1.1763 23059TIP3 OH225750 4.929 7.301 11.902 0.4216 -0.4933 0.1142 23059TIP3 H125751 4.938 7.250 11.983 -1.0551 1.2315 1.4367 23059TIP3 H225752 4.862 7.254 11.852 -1.4419 0.4181 1.6274 23060TIP3 OH225753 8.902 10.604 11.405 -0.9189 0.5235 -0.1808 23060TIP3 H125754 8.946 10.520 11.418 1.0022 1.3743 -0.8461 23060TIP3 H225755 8.912 10.650 11.488 0.9136 1.3250 -0.7976 23061TIP3 OH225756 10.710 11.578 12.296 0.4375 -0.1791 -0.0356 23061TIP3 H125757 10.662 11.582 12.214 -0.7415 -1.7710 0.5144 23061TIP3 H225758 10.739 11.487 12.302 0.3488 -0.1360 1.3780 23062TIP3 OH225759 6.574 10.718 3.595 -0.0593 -0.3932 0.3058 23062TIP3 H125760 6.581 10.773 3.674 0.1573 1.7632 -1.1434 23062TIP3 H225761 6.631 10.760 3.531 -1.0633 -1.4671 -1.3749 23063TIP3 OH225762 6.771 1.048 12.301 -0.6388 -0.0577 -0.2906 23063TIP3 H125763 6.850 1.082 12.258 -0.8492 -0.3419 -0.9198 23063TIP3 H225764 6.770 0.955 12.278 -2.3124 0.3618 -2.1349 23064TIP3 OH225765 11.064 8.448 13.282 -0.2015 -0.3600 -0.0392 23064TIP3 H125766 10.994 8.505 13.316 0.2134 0.5626 -0.6896 23064TIP3 H225767 11.129 8.509 13.247 1.0270 -1.1976 0.7197 23065TIP3 OH225768 8.421 7.646 9.292 -0.0998 0.5437 0.1104 23065TIP3 H125769 8.355 7.643 9.362 -0.4358 1.0088 -0.1812 23065TIP3 H225770 8.502 7.668 9.337 -0.3842 1.1934 0.3140 23066TIP3 OH225771 9.787 11.530 12.066 -0.7654 -0.0507 -0.4757 23066TIP3 H125772 9.784 11.622 12.040 0.7995 0.0777 -0.3297 23066TIP3 H225773 9.880 11.507 12.061 -1.3251 -2.2307 -2.5507 23067TIP3 OH225774 7.734 3.660 11.965 -0.1309 0.4010 0.1506 23067TIP3 H125775 7.657 3.674 12.020 0.9051 1.2139 1.4489 23067TIP3 H225776 7.719 3.575 11.924 -0.1438 -1.1386 3.1001 23068TIP3 OH225777 7.269 10.739 11.773 -0.5493 0.0254 0.5865 23068TIP3 H125778 7.297 10.720 11.683 -2.4197 0.3356 -0.1139 23068TIP3 H225779 7.253 10.653 11.812 0.6838 -0.1268 0.7892 23069TIP3 OH225780 2.854 6.972 0.023 0.1098 0.6011 -0.3857 23069TIP3 H125781 2.817 7.060 0.014 0.9953 1.1497 1.0050 23069TIP3 H225782 2.947 6.984 0.006 0.3028 0.0166 0.2256 23070TIP3 OH225783 4.683 8.858 1.651 -0.4289 0.3284 -0.4864 23070TIP3 H125784 4.744 8.932 1.645 0.1044 0.0377 1.0027 23070TIP3 H225785 4.613 8.889 1.708 -0.4394 -0.1525 -0.2338 23071TIP3 OH225786 8.685 11.041 11.332 0.4798 -0.3481 0.1854 23071TIP3 H125787 8.601 11.083 11.315 0.6902 0.6396 1.4259 23071TIP3 H225788 8.681 10.958 11.284 -2.1136 -1.3600 1.9026 23072TIP3 OH225789 9.875 6.525 10.118 -0.0657 0.9288 -0.3250 23072TIP3 H125790 9.894 6.611 10.080 -0.9901 0.7584 -1.2193 23072TIP3 H225791 9.817 6.545 10.192 -0.0056 1.1021 -0.3227 23073TIP3 OH225792 9.665 0.463 10.296 -0.3968 -0.0067 -0.7535 23073TIP3 H125793 9.590 0.502 10.341 0.1206 0.5004 -0.3150 23073TIP3 H225794 9.728 0.446 10.365 0.7562 1.5686 -1.3548 23074TIP3 OH225795 5.726 6.065 10.645 0.1483 -0.0400 0.6584 23074TIP3 H125796 5.641 6.046 10.683 -0.2468 0.0404 -0.1573 23074TIP3 H225797 5.708 6.135 10.582 0.9135 0.3576 0.8713 23075TIP3 OH225798 0.573 6.716 1.325 -0.1541 -0.6200 -0.3977 23075TIP3 H125799 0.604 6.637 1.280 -0.1400 -0.5249 -0.5568 23075TIP3 H225800 0.622 6.718 1.407 1.4794 0.3946 -1.3454 23076TIP3 OH225801 4.318 0.137 2.754 -0.2902 0.1483 -0.7570 23076TIP3 H125802 4.307 0.191 2.832 -1.2650 -1.2922 0.1516 23076TIP3 H225803 4.409 0.108 2.757 -0.5478 -0.6006 0.3418 23077TIP3 OH225804 1.986 9.847 4.170 -0.6388 -0.1942 0.1296 23077TIP3 H125805 2.008 9.883 4.084 -2.1144 1.7685 0.4849 23077TIP3 H225806 1.890 9.843 4.170 -0.6905 0.3399 1.8509 23078TIP3 OH225807 4.287 5.427 13.258 0.2009 -0.2468 -0.5005 23078TIP3 H125808 4.329 5.439 13.173 0.0150 0.7499 -0.4620 23078TIP3 H225809 4.205 5.382 13.238 0.4450 -0.5764 -0.7737 23079TIP3 OH225810 9.021 5.759 9.884 -0.1994 -0.4467 -0.7661 23079TIP3 H125811 9.096 5.735 9.938 -0.2588 -0.7419 -0.8152 23079TIP3 H225812 8.945 5.741 9.940 -0.2045 0.7198 -0.3747 23080TIP3 OH225813 0.014 8.383 9.154 -0.1922 0.1275 0.0869 23080TIP3 H125814 0.001 8.471 9.189 0.0577 0.4052 -0.5200 23080TIP3 H225815 0.044 8.396 9.064 -1.5797 -0.5834 -0.5159 23081TIP3 OH225816 11.286 6.769 13.563 0.2953 -0.0009 -0.0128 23081TIP3 H125817 11.226 6.811 13.502 0.9473 2.0736 0.6728 23081TIP3 H225818 11.229 6.723 13.626 -0.6483 2.1131 0.7655 23082TIP3 OH225819 6.305 11.426 1.828 0.4958 0.0565 0.3923 23082TIP3 H125820 6.352 11.509 1.828 1.2483 -0.3601 0.5380 23082TIP3 H225821 6.287 11.409 1.735 0.5058 0.2937 0.3475 23083TIP3 OH225822 4.023 6.357 4.158 0.3259 0.3797 -0.5067 23083TIP3 H125823 4.010 6.278 4.210 -0.2608 -0.2503 -1.5948 23083TIP3 H225824 4.105 6.342 4.111 -0.0550 0.1861 -1.1169 23084TIP3 OH225825 7.298 10.412 9.095 -0.0578 -0.1466 0.4896 23084TIP3 H125826 7.299 10.379 9.006 -1.2976 -1.8675 1.0672 23084TIP3 H225827 7.216 10.381 9.132 0.8698 -0.3629 2.5529 23085TIP3 OH225828 10.425 6.056 2.126 -0.4875 0.0857 0.0198 23085TIP3 H125829 10.430 6.139 2.078 0.2061 1.1448 1.8294 23085TIP3 H225830 10.335 6.025 2.112 -0.3489 0.3855 -1.8211 23086TIP3 OH225831 8.942 5.982 11.106 0.1586 -0.1709 0.0815 23086TIP3 H125832 8.915 5.975 11.015 -0.4892 0.9158 0.1811 23086TIP3 H225833 8.992 5.901 11.122 0.2058 -0.4152 -1.1946 23087TIP3 OH225834 5.149 3.123 11.230 -0.0103 -0.2149 0.4034 23087TIP3 H125835 5.198 3.045 11.256 0.8562 0.2924 0.3453 23087TIP3 H225836 5.190 3.152 11.149 0.6416 1.1176 1.1778 23088TIP3 OH225837 4.712 3.875 11.949 0.5551 0.9396 -0.6170 23088TIP3 H125838 4.744 3.851 11.862 -0.3139 -1.0830 -0.4475 23088TIP3 H225839 4.653 3.803 11.973 -0.1598 2.0523 1.1459 23089TIP3 OH225840 10.904 11.090 12.023 -0.1568 -0.1704 0.3963 23089TIP3 H125841 10.890 11.184 12.024 -0.2323 -0.1298 2.7213 23089TIP3 H225842 10.997 11.079 12.046 -0.3475 -0.6363 1.0012 23090TIP3 OH225843 7.317 5.924 10.596 -0.4951 0.0982 -0.3429 23090TIP3 H125844 7.286 5.842 10.556 -0.3051 0.1421 -0.5820 23090TIP3 H225845 7.345 5.898 10.683 -3.5879 0.4892 0.8904 23091TIP3 OH225846 8.546 9.416 12.631 -0.1695 0.1751 -0.6888 23091TIP3 H125847 8.538 9.511 12.630 2.6268 0.5658 1.0078 23091TIP3 H225848 8.499 9.389 12.711 1.4937 0.5477 0.4663 23092TIP3 OH225849 2.424 11.502 3.104 -0.1469 0.0726 0.3186 23092TIP3 H125850 2.515 11.521 3.082 0.2120 0.5116 2.0067 23092TIP3 H225851 2.382 11.588 3.104 -1.0150 -0.2825 -2.1164 23093TIP3 OH225852 8.003 9.510 0.576 -0.3512 0.5721 0.0082 23093TIP3 H125853 7.940 9.530 0.646 0.8025 1.3794 0.8475 23093TIP3 H225854 7.991 9.581 0.513 0.0897 1.0295 0.4340 23094TIP3 OH225855 10.052 3.052 9.204 0.7072 0.2102 0.9157 23094TIP3 H125856 9.961 3.072 9.185 0.7791 1.2639 1.5727 23094TIP3 H225857 10.097 3.136 9.196 2.1371 -0.6748 -1.9896 23095TIP3 OH225858 8.704 3.914 2.467 0.4702 0.2004 -0.0767 23095TIP3 H125859 8.730 3.880 2.552 -0.3884 1.8891 0.9341 23095TIP3 H225860 8.617 3.878 2.452 1.1954 -1.2833 -0.9957 23096TIP3 OH225861 5.904 3.551 11.735 0.3466 0.2391 -0.0081 23096TIP3 H125862 5.875 3.462 11.758 2.0737 -0.1732 0.7144 23096TIP3 H225863 5.969 3.537 11.667 -0.8508 1.1280 -1.3902 23097TIP3 OH225864 3.437 8.824 2.956 -0.3614 0.0292 0.0907 23097TIP3 H125865 3.345 8.804 2.970 -0.1592 -0.9327 0.1676 23097TIP3 H225866 3.478 8.738 2.945 0.2829 0.4984 -1.4496 23098TIP3 OH225867 11.331 6.603 1.891 0.5906 -0.0692 0.0384 23098TIP3 H125868 11.295 6.526 1.936 1.4494 -0.2876 0.3776 23098TIP3 H225869 11.256 6.643 1.848 0.2108 -1.3990 -0.5802 23099TIP3 OH225870 8.920 10.644 12.681 0.7770 -0.6336 -0.8408 23099TIP3 H125871 8.863 10.634 12.605 -0.1338 -0.0019 -0.2584 23099TIP3 H225872 8.937 10.738 12.686 0.3535 -0.5904 0.0578 23100TIP3 OH225873 5.580 0.853 4.670 0.2659 -0.1542 -0.0976 23100TIP3 H125874 5.567 0.829 4.579 -0.6820 -1.4874 0.3597 23100TIP3 H225875 5.653 0.798 4.699 -0.0378 -0.4094 0.1909 23101TIP3 OH225876 4.256 8.842 10.495 -0.4595 0.6201 0.3830 23101TIP3 H125877 4.313 8.917 10.478 -2.0440 1.3979 -2.0488 23101TIP3 H225878 4.190 8.875 10.557 -0.1659 0.6952 0.6584 23102TIP3 OH225879 10.077 10.070 4.056 -0.9838 0.6439 0.9111 23102TIP3 H125880 10.073 9.996 4.117 1.0696 1.4988 2.1679 23102TIP3 H225881 10.092 10.028 3.971 -0.3853 -0.4342 1.5163 23103TIP3 OH225882 10.304 8.101 8.433 -0.1584 -0.3946 0.4124 23103TIP3 H125883 10.229 8.052 8.401 -1.7887 0.1715 3.1305 23103TIP3 H225884 10.279 8.192 8.423 2.3945 0.1564 -3.5101 23104TIP3 OH225885 3.159 8.151 4.059 0.7997 -0.3169 0.2628 23104TIP3 H125886 3.206 8.164 3.976 0.9262 -0.8289 0.2524 23104TIP3 H225887 3.103 8.228 4.066 -0.9013 -1.2885 -1.4418 23105TIP3 OH225888 10.971 2.865 11.635 0.1566 0.1017 0.2651 23105TIP3 H125889 10.939 2.776 11.649 -1.2252 0.8071 1.8593 23105TIP3 H225890 10.921 2.919 11.696 0.5303 2.0819 -1.0841 23106TIP3 OH225891 2.014 5.526 11.673 -0.9224 -0.1664 0.1012 23106TIP3 H125892 2.030 5.548 11.765 -1.1387 -1.5711 0.4978 23106TIP3 H225893 2.057 5.441 11.661 0.9719 0.9557 -1.6936 23107TIP3 OH225894 3.801 6.714 10.582 -0.6236 0.1033 0.1901 23107TIP3 H125895 3.806 6.619 10.572 0.5082 0.1732 -0.0396 23107TIP3 H225896 3.817 6.748 10.494 1.2513 0.5358 0.6540 23108TIP3 OH225897 5.025 8.397 13.089 -0.0974 -0.3861 0.7705 23108TIP3 H125898 5.086 8.427 13.156 -0.0627 -0.8482 0.9497 23108TIP3 H225899 5.024 8.467 13.024 -0.2831 0.1555 1.3463 23109TIP3 OH225900 9.944 8.502 0.695 0.3436 0.8205 0.0567 23109TIP3 H125901 9.886 8.538 0.628 -0.4255 0.9895 0.7951 23109TIP3 H225902 10.013 8.457 0.645 0.3785 1.8383 -0.8524 23110TIP3 OH225903 10.998 9.141 3.056 -0.0912 -0.1505 -0.0620 23110TIP3 H125904 11.036 9.228 3.045 -0.0692 -0.1164 0.2900 23110TIP3 H225905 11.064 9.093 3.106 -1.2449 0.4213 2.1402 23111TIP3 OH225906 3.055 2.949 3.745 0.1720 0.5465 -0.5140 23111TIP3 H125907 3.079 2.872 3.694 -1.8596 -0.3925 -0.1663 23111TIP3 H225908 2.972 2.978 3.707 1.5316 3.4905 -1.5602 23112TIP3 OH225909 9.421 7.986 11.073 0.3724 0.0564 0.4502 23112TIP3 H125910 9.372 8.020 10.999 0.0560 -0.6174 0.3396 23112TIP3 H225911 9.487 8.053 11.092 1.1727 -0.2486 -1.1443 23113TIP3 OH225912 6.306 7.754 0.649 0.4173 -0.3505 0.1369 23113TIP3 H125913 6.392 7.784 0.678 0.0724 -0.8423 1.7576 23113TIP3 H225914 6.324 7.679 0.592 1.0457 -1.5582 1.8501 23114TIP3 OH225915 1.834 7.920 12.972 -0.3856 0.2715 0.2734 23114TIP3 H125916 1.818 7.837 12.929 -1.0283 1.2250 -1.4205 23114TIP3 H225917 1.929 7.932 12.968 -0.4788 0.6909 -1.6667 23115TIP3 OH225918 8.096 6.412 12.356 -0.2611 0.4129 0.0612 23115TIP3 H125919 8.077 6.335 12.410 -2.6022 2.5973 2.6347 23115TIP3 H225920 8.187 6.432 12.374 -0.9711 1.1505 3.5842 23116TIP3 OH225921 7.951 0.429 13.150 -0.0164 0.8860 -0.0169 23116TIP3 H125922 7.973 0.520 13.129 0.2922 0.7248 -0.4129 23116TIP3 H225923 7.974 0.381 13.071 1.4810 0.2045 0.7960 23117TIP3 OH225924 4.798 7.140 4.227 0.3032 -0.2676 0.0793 23117TIP3 H125925 4.827 7.178 4.310 0.1489 1.9325 -0.8087 23117TIP3 H225926 4.865 7.074 4.207 0.7413 -0.3238 1.5656 23118TIP3 OH225927 3.483 2.705 2.298 -0.0188 0.7101 0.0902 23118TIP3 H125928 3.453 2.786 2.338 -0.5000 0.0520 1.1003 23118TIP3 H225929 3.436 2.636 2.345 1.0502 -0.2078 -0.1498 23119TIP3 OH225930 2.117 6.322 12.237 -0.3036 0.3988 -0.5592 23119TIP3 H125931 2.196 6.273 12.260 -0.5668 0.3588 0.3148 23119TIP3 H225932 2.086 6.357 12.321 -1.7934 -0.4513 -0.7228 23120TIP3 OH225933 3.407 4.031 3.659 -0.1818 1.0451 0.0100 23120TIP3 H125934 3.470 4.082 3.711 -1.0881 1.3214 0.8791 23120TIP3 H225935 3.424 3.940 3.684 0.6375 1.0005 -0.6454 23121TIP3 OH225936 11.301 7.239 13.536 0.0987 -0.8464 0.2934 23121TIP3 H125937 11.372 7.175 13.528 -0.4975 -1.3566 -1.1992 23121TIP3 H225938 11.270 7.253 13.446 0.5707 1.9892 0.4720 23122TIP3 OH225939 3.239 9.450 12.823 0.3427 -0.0377 -0.3140 23122TIP3 H125940 3.169 9.462 12.888 2.3723 2.8704 1.5748 23122TIP3 H225941 3.206 9.496 12.745 -1.1873 -1.6355 -0.6762 23123TIP3 OH225942 9.860 10.897 10.028 0.1919 -0.0710 0.2272 23123TIP3 H125943 9.856 10.802 10.042 0.1996 -0.5172 -2.1937 23123TIP3 H225944 9.834 10.908 9.936 2.0484 2.0951 -0.1253 23124TIP3 OH225945 10.896 10.329 9.497 0.2094 0.1017 -0.5014 23124TIP3 H125946 10.881 10.277 9.576 0.5729 1.6968 0.6523 23124TIP3 H225947 10.938 10.268 9.436 -0.7675 -1.3687 0.2326 23125TIP3 OH225948 10.443 9.054 4.035 -0.0789 -0.1274 -0.3408 23125TIP3 H125949 10.428 9.058 3.941 -0.9153 -2.3544 -0.3691 23125TIP3 H225950 10.532 9.020 4.044 0.5787 1.5081 -0.2652 23126TIP3 OH225951 9.013 5.901 4.439 -0.2863 -0.1508 0.0539 23126TIP3 H125952 9.104 5.931 4.438 -0.0380 -0.8985 -0.4595 23126TIP3 H225953 8.975 5.942 4.518 0.5498 -0.0158 0.3949 23127TIP3 OH225954 4.032 7.403 3.558 0.3015 -0.3371 0.0565 23127TIP3 H125955 4.006 7.364 3.475 -0.3965 0.0788 0.0752 23127TIP3 H225956 4.085 7.335 3.601 -0.5798 -1.1283 -0.0670 23128TIP3 OH225957 10.632 11.390 10.117 -0.7361 0.0284 -0.0992 23128TIP3 H125958 10.562 11.344 10.163 -0.0196 -0.2900 0.6958 23128TIP3 H225959 10.663 11.455 10.179 0.7063 -0.8605 0.1479 23129TIP3 OH225960 5.275 5.717 3.522 -0.3277 -0.3006 0.5305 23129TIP3 H125961 5.336 5.778 3.563 0.3430 -0.5633 -0.0529 23129TIP3 H225962 5.292 5.727 3.428 -2.4192 0.9209 0.2278 23130TIP3 OH225963 4.391 7.959 13.128 0.0196 -0.5300 0.2710 23130TIP3 H125964 4.376 8.017 13.053 1.7428 0.6367 0.7705 23130TIP3 H225965 4.453 7.894 13.096 -1.6144 -1.9520 -0.1727 23131TIP3 OH225966 9.855 3.783 1.389 0.4766 0.5316 -0.0495 23131TIP3 H125967 9.772 3.824 1.365 -0.3114 -1.4733 -0.9560 23131TIP3 H225968 9.831 3.715 1.452 1.1395 -1.1799 -1.5565 23132TIP3 OH225969 10.484 6.155 0.496 -0.1623 0.3188 -0.4827 23132TIP3 H125970 10.391 6.147 0.474 -0.0081 0.2366 -1.1256 23132TIP3 H225971 10.525 6.082 0.450 -0.0308 -0.8248 1.3561 23133TIP3 OH225972 4.688 0.543 11.502 0.9700 -0.1167 -0.3709 23133TIP3 H125973 4.746 0.619 11.503 0.7811 0.0647 -1.6450 23133TIP3 H225974 4.606 0.575 11.538 1.0999 0.1083 -0.2702 23134TIP3 OH225975 6.645 9.785 3.634 0.4562 -0.3796 0.7343 23134TIP3 H125976 6.607 9.868 3.605 0.3053 -0.1635 1.5274 23134TIP3 H225977 6.602 9.719 3.579 2.4366 0.2167 -1.7223 23135TIP3 OH225978 0.178 7.210 9.937 0.0040 0.0827 0.3056 23135TIP3 H125979 0.100 7.155 9.933 -0.7221 1.0048 1.1121 23135TIP3 H225980 0.250 7.149 9.951 -0.2984 -0.9526 -2.1475 23136TIP3 OH225981 8.535 7.249 4.270 0.1605 -0.0273 0.0060 23136TIP3 H125982 8.465 7.191 4.300 2.1889 -3.4358 -1.2086 23136TIP3 H225983 8.589 7.265 4.347 -0.2607 -0.0107 0.2967 23137TIP3 OH225984 8.546 7.029 13.528 -0.2695 0.0068 0.0351 23137TIP3 H125985 8.553 6.939 13.562 0.2954 -1.0140 -2.5062 23137TIP3 H225986 8.452 7.046 13.525 -0.5156 -1.3830 -1.4213 23138TIP3 OH225987 8.741 9.027 13.424 0.3604 -0.6806 -0.2702 23138TIP3 H125988 8.667 8.965 13.424 1.9063 -2.7125 1.5356 23138TIP3 H225989 8.710 9.101 13.373 -2.8424 -1.5333 0.1816 23139TIP3 OH225990 10.293 6.196 4.280 0.3830 -0.1622 -0.0187 23139TIP3 H125991 10.316 6.157 4.364 1.7060 0.4320 -0.0721 23139TIP3 H225992 10.368 6.178 4.224 -0.4117 -0.4022 -1.0329 23140TIP3 OH225993 9.757 0.204 9.827 -0.6998 0.0498 -0.0032 23140TIP3 H125994 9.702 0.137 9.786 -1.3654 0.6988 -0.1885 23140TIP3 H225995 9.723 0.287 9.794 -1.0209 0.5753 1.5469 23141TIP3 OH225996 7.348 7.202 1.270 -0.2058 0.0409 0.4680 23141TIP3 H125997 7.406 7.134 1.236 -0.4187 -0.2565 0.7035 23141TIP3 H225998 7.339 7.264 1.198 2.6140 1.5368 1.2499 23142TIP3 OH225999 9.244 6.551 3.200 0.5715 -0.1799 -0.5844 23142TIP3 H126000 9.337 6.554 3.222 0.8405 1.1994 -1.8073 23142TIP3 H226001 9.204 6.622 3.251 -0.2155 -1.9198 1.4109 23143TIP3 OH226002 9.633 7.324 11.990 -0.2602 0.3385 0.2822 23143TIP3 H126003 9.564 7.390 11.994 -0.1194 0.4376 1.1867 23143TIP3 H226004 9.685 7.348 11.913 -0.7574 0.7376 0.0708 23144TIP3 OH226005 1.854 9.557 10.262 -0.5722 -0.3642 -0.5956 23144TIP3 H126006 1.904 9.493 10.212 0.9080 0.7996 -0.6885 23144TIP3 H226007 1.857 9.525 10.352 2.2977 0.7420 -0.2001 23145TIP3 OH226008 5.719 6.025 3.900 0.3687 -0.2834 0.4758 23145TIP3 H126009 5.783 5.967 3.859 1.4969 1.0851 0.2100 23145TIP3 H226010 5.712 5.994 3.990 0.6596 -1.0579 0.2374 23146TIP3 OH226011 4.868 8.562 4.052 -0.6267 -0.0007 0.6074 23146TIP3 H126012 4.818 8.630 4.006 -1.6736 -0.9313 0.3254 23146TIP3 H226013 4.934 8.611 4.102 -0.1221 1.1163 -1.0379 23147TIP3 OH226014 4.083 4.196 0.273 0.6880 -0.6414 -0.2960 23147TIP3 H126015 4.080 4.235 0.361 0.0910 -0.6449 -0.3115 23147TIP3 H226016 4.176 4.181 0.257 0.8452 -0.1498 0.1205 23148TIP3 OH226017 8.919 7.632 9.964 0.4055 0.4803 -0.3747 23148TIP3 H126018 8.949 7.542 9.976 -0.1719 0.2184 -0.8460 23148TIP3 H226019 8.999 7.684 9.960 0.8361 -0.2370 -1.8788 23149TIP3 OH226020 5.307 4.027 2.413 0.3106 0.2568 0.0275 23149TIP3 H126021 5.383 4.070 2.453 -0.1109 0.9265 0.1379 23149TIP3 H226022 5.283 3.959 2.475 -0.2830 1.2317 0.9116 23150TIP3 OH226023 2.240 6.836 10.390 0.1951 0.3111 0.2699 23150TIP3 H126024 2.229 6.794 10.475 0.0793 1.0085 0.6062 23150TIP3 H226025 2.236 6.930 10.408 3.5071 0.6502 0.0082 23151TIP3 OH226026 8.023 7.051 2.912 -0.3573 0.1740 -0.0836 23151TIP3 H126027 7.956 6.984 2.905 -1.7419 1.4506 0.4262 23151TIP3 H226028 8.030 7.089 2.824 -2.4848 1.9929 0.4371 23152TIP3 OH226029 1.733 8.050 3.105 -0.1666 0.3492 -0.3227 23152TIP3 H126030 1.663 8.024 3.166 0.0252 -1.1490 -0.7110 23152TIP3 H226031 1.811 8.007 3.139 -0.1703 -1.0110 -1.9510 23153TIP3 OH226032 5.439 5.070 13.168 0.0542 0.7879 0.0165 23153TIP3 H126033 5.351 5.048 13.138 -0.3335 2.5663 -0.2531 23153TIP3 H226034 5.426 5.116 13.251 0.7891 0.3360 0.3923 23154TIP3 OH226035 5.693 8.462 3.099 0.0768 -0.1460 0.0883 23154TIP3 H126036 5.782 8.438 3.124 -0.9405 -1.0909 3.3355 23154TIP3 H226037 5.697 8.476 3.005 3.0897 -2.6603 -0.3075 23155TIP3 OH226038 8.318 5.771 3.111 0.4160 0.2582 -0.6013 23155TIP3 H126039 8.266 5.747 3.034 0.3962 -2.0418 0.0783 23155TIP3 H226040 8.372 5.694 3.128 2.3016 1.6829 0.1808 23156TIP3 OH226041 4.063 9.169 3.035 -0.1867 0.1285 -0.0700 23156TIP3 H126042 4.103 9.128 2.958 -0.6209 -0.4765 0.0233 23156TIP3 H226043 3.972 9.181 3.010 -0.0188 1.3284 -0.2083 23157TIP3 OH226044 8.760 5.151 1.063 -0.0800 0.5990 0.0327 23157TIP3 H126045 8.772 5.065 1.104 -3.3075 -0.5116 -1.0495 23157TIP3 H226046 8.760 5.213 1.135 -0.9251 -0.7265 1.2197 23158TIP3 OH226047 4.733 4.033 10.679 0.2810 -0.2667 -0.3068 23158TIP3 H126048 4.803 4.081 10.723 0.5106 0.5022 -1.4581 23158TIP3 H226049 4.675 4.101 10.645 1.7972 -0.5485 -3.9512 23159TIP3 OH226050 3.061 9.159 1.763 1.0185 0.3752 -0.0169 23159TIP3 H126051 3.075 9.117 1.678 0.7466 1.8139 -0.8081 23159TIP3 H226052 2.966 9.170 1.769 1.1531 2.2196 -0.5505 23160TIP3 OH226053 8.854 11.412 1.727 -0.3470 0.3630 0.0250 23160TIP3 H126054 8.929 11.353 1.719 0.7607 1.6862 0.2833 23160TIP3 H226055 8.869 11.460 1.809 -0.6604 1.7280 -0.6878 23161TIP3 OH226056 2.406 4.979 4.929 0.0132 -0.5313 -0.7734 23161TIP3 H126057 2.432 5.046 4.992 -0.3536 0.0979 -1.2782 23161TIP3 H226058 2.310 4.976 4.935 -0.0026 -0.7025 -1.0589 23162TIP3 OH226059 7.640 8.700 13.045 -0.4457 -0.0750 0.3800 23162TIP3 H126060 7.720 8.665 13.085 0.8281 -0.6291 -2.4652 23162TIP3 H226061 7.660 8.792 13.029 -0.0479 -0.3786 -0.9889 23163TIP3 OH226062 4.792 10.046 2.476 -0.2897 0.4112 -0.0497 23163TIP3 H126063 4.777 10.038 2.382 -1.7030 -0.3908 0.2176 23163TIP3 H226064 4.749 9.970 2.514 1.9742 -0.3800 1.1075 23164TIP3 OH226065 8.240 5.833 4.005 -0.0401 -0.0749 -0.1115 23164TIP3 H126066 8.144 5.837 3.999 0.0211 0.3480 -0.9770 23164TIP3 H226067 8.263 5.753 3.958 -0.0526 -0.9963 1.3978 23165TIP3 OH226068 2.690 8.313 0.116 -0.1690 -0.2712 -0.0913 23165TIP3 H126069 2.670 8.337 0.206 -0.3516 -1.0288 0.0784 23165TIP3 H226070 2.772 8.358 0.096 -0.6780 0.7641 0.0844 23166TIP3 OH226071 9.325 6.288 1.415 0.1671 -0.0976 0.0181 23166TIP3 H126072 9.309 6.247 1.500 1.7296 -1.4526 -0.2958 23166TIP3 H226073 9.411 6.329 1.425 -0.2542 0.9555 -0.4912 23167TIP3 OH226074 6.352 11.086 3.594 0.4531 -0.0530 -0.0325 23167TIP3 H126075 6.419 11.130 3.646 -0.1848 -1.0770 1.7529 23167TIP3 H226076 6.301 11.036 3.658 -1.9464 0.5719 -1.3285 23168TIP3 OH226077 0.980 8.938 12.311 -0.5613 0.1521 0.7227 23168TIP3 H126078 0.897 8.984 12.323 -0.5779 0.0041 1.2019 23168TIP3 H226079 1.047 9.004 12.331 -0.4873 0.8060 -1.3981 23169TIP3 OH226080 3.800 6.843 10.820 0.3480 -0.0435 0.3824 23169TIP3 H126081 3.799 6.807 10.731 -0.0384 -1.4045 0.9172 23169TIP3 H226082 3.885 6.887 10.828 0.4979 -0.1513 -0.5553 23170TIP3 OH226083 3.852 8.041 9.919 -0.3844 0.6578 -0.6890 23170TIP3 H126084 3.856 8.024 9.825 -0.8159 -0.2584 -0.5556 23170TIP3 H226085 3.762 8.018 9.943 -0.6197 1.9729 -0.2456 23171TIP3 OH226086 9.856 4.347 9.021 -0.0363 0.5872 0.2657 23171TIP3 H126087 9.817 4.419 9.070 1.1864 0.9173 0.7892 23171TIP3 H226088 9.942 4.379 8.996 0.3563 -0.5304 0.1307 23172TIP3 OH226089 5.362 8.350 11.390 0.2969 0.0267 -0.6680 23172TIP3 H126090 5.292 8.412 11.370 -0.2535 -0.1715 0.4979 23172TIP3 H226091 5.439 8.382 11.343 -0.0138 1.5003 -0.2010 23173TIP3 OH226092 8.947 4.672 2.070 0.1943 0.0575 0.4332 23173TIP3 H126093 8.990 4.607 2.126 -1.6069 -0.2328 1.5483 23173TIP3 H226094 9.008 4.745 2.068 0.9532 -0.5104 1.5919 23174TIP3 OH226095 8.183 3.068 2.308 0.2950 0.3708 0.2415 23174TIP3 H126096 8.214 3.065 2.217 0.4846 0.7710 0.2937 23174TIP3 H226097 8.249 3.018 2.357 -0.1466 -0.3953 0.0623 23175TIP3 OH226098 10.722 1.595 13.528 0.3554 -0.0173 0.0220 23175TIP3 H126099 10.748 1.639 13.447 1.5144 1.7325 1.2668 23175TIP3 H226100 10.796 1.610 13.588 -0.1249 -1.9317 1.1714 23176TIP3 OH226101 5.968 8.543 1.771 -0.1475 0.3172 0.1180 23176TIP3 H126102 5.873 8.526 1.767 -0.3545 1.4629 -0.1362 23176TIP3 H226103 6.007 8.463 1.735 -1.0875 0.4363 -1.2636 23177TIP3 OH226104 7.890 3.501 1.740 -0.3357 -0.0722 0.4397 23177TIP3 H126105 7.837 3.539 1.669 0.4656 -1.9957 -1.3056 23177TIP3 H226106 7.947 3.572 1.768 0.7375 0.2831 -2.3148 23178TIP3 OH226107 7.987 5.131 1.246 0.4616 -0.2768 0.1165 23178TIP3 H126108 8.008 5.209 1.195 2.4036 -1.4668 -0.9814 23178TIP3 H226109 8.031 5.145 1.330 0.6210 -0.0943 0.0038 23179TIP3 OH226110 9.395 0.521 13.606 0.7628 0.9930 -0.2744 23179TIP3 H126111 9.466 0.575 13.640 1.6573 -1.4523 2.1370 23179TIP3 H226112 9.412 0.516 13.512 2.9128 1.7041 0.0125 23180TIP3 OH226113 6.994 9.458 12.807 0.0599 -0.0529 -0.2132 23180TIP3 H126114 6.969 9.540 12.849 -0.1242 -0.0869 -0.2578 23180TIP3 H226115 7.090 9.463 12.800 0.1553 -0.3101 0.7662 23181TIP3 OH226116 11.129 5.866 4.340 0.2069 -0.0896 -0.5600 23181TIP3 H126117 11.201 5.926 4.319 1.3189 -0.9042 0.8146 23181TIP3 H226118 11.154 5.783 4.300 -0.0263 -0.3509 -0.1722 23182TIP3 OH226119 6.118 8.401 13.320 0.1877 -0.3028 -0.4827 23182TIP3 H126120 6.088 8.316 13.352 -0.2830 -0.4129 -1.1868 23182TIP3 H226121 6.195 8.421 13.373 -1.3171 0.1611 1.6118 23183TIP3 OH226122 7.012 3.262 10.103 -0.7761 0.0857 -0.4533 23183TIP3 H126123 7.020 3.183 10.050 -0.0014 -0.2017 0.0955 23183TIP3 H226124 7.091 3.265 10.156 -0.6835 1.3530 -0.6327 23184TIP3 OH226125 1.980 0.593 3.206 -0.2866 -0.4846 0.0685 23184TIP3 H126126 2.030 0.616 3.127 0.8823 0.9775 1.1667 23184TIP3 H226127 1.892 0.626 3.189 -0.3927 -1.3139 -1.1122 23185TIP3 OH226128 4.515 2.219 1.603 0.6693 0.4964 0.8038 23185TIP3 H126129 4.431 2.236 1.645 0.7680 0.7055 0.9191 23185TIP3 H226130 4.493 2.204 1.511 0.4972 0.4781 0.8477 23186TIP3 OH226131 1.480 8.339 13.438 -0.6667 -0.7019 -0.1159 23186TIP3 H126132 1.441 8.378 13.359 0.2488 0.4484 -0.0248 23186TIP3 H226133 1.447 8.393 13.510 2.0173 1.1681 -0.1384 23187TIP3 OH226134 2.497 2.413 10.884 -0.3101 -0.1530 0.2041 23187TIP3 H126135 2.582 2.435 10.922 -0.5444 -0.7295 1.0992 23187TIP3 H226136 2.518 2.372 10.800 0.2083 1.3880 -0.4560 23188TIP3 OH226137 9.949 10.963 13.451 -0.1976 0.3247 0.0573 23188TIP3 H126138 9.894 10.892 13.419 -3.0280 2.6239 -0.6372 23188TIP3 H226139 10.039 10.934 13.434 -1.2464 -2.5649 -1.1490 23189TIP3 OH226140 8.735 6.410 12.432 -0.2466 0.3761 -0.0416 23189TIP3 H126141 8.799 6.439 12.497 0.3258 -0.9480 0.0303 23189TIP3 H226142 8.742 6.474 12.361 0.2706 0.9397 0.5053 23190TIP3 OH226143 11.051 2.990 9.582 0.3374 0.1854 -0.5346 23190TIP3 H126144 11.042 3.072 9.533 -0.8729 0.0558 -0.5685 23190TIP3 H226145 11.065 2.923 9.515 -0.2977 0.1525 -0.6466 23191TIP3 OH226146 5.076 8.456 2.633 -0.2363 0.3717 -0.2600 23191TIP3 H126147 5.038 8.467 2.546 1.3831 -0.9504 -1.1941 23191TIP3 H226148 5.093 8.362 2.640 -0.2315 0.4698 1.4666 23192TIP3 OH226149 4.987 7.429 9.519 0.3473 -0.4693 -0.1092 23192TIP3 H126150 4.937 7.365 9.470 0.5468 -1.3895 0.8593 23192TIP3 H226151 5.070 7.435 9.472 0.4535 -1.1772 -0.0276 23193TIP3 OH226152 9.629 7.429 12.756 -0.4095 -0.3561 0.4091 23193TIP3 H126153 9.592 7.410 12.843 0.6966 0.7692 1.1612 23193TIP3 H226154 9.602 7.355 12.702 -0.3249 -1.5835 1.9640 23194TIP3 OH226155 10.184 3.719 11.330 0.1526 0.5536 0.4309 23194TIP3 H126156 10.212 3.644 11.279 -0.4992 0.8065 -0.3230 23194TIP3 H226157 10.264 3.751 11.373 0.6882 0.2776 -0.3521 23195TIP3 OH226158 5.192 7.789 3.606 0.4278 0.3760 -0.7479 23195TIP3 H126159 5.202 7.872 3.560 -0.6022 0.5420 -0.6904 23195TIP3 H226160 5.238 7.803 3.689 0.8693 0.6352 -1.0273 23196TIP3 OH226161 5.130 11.184 0.641 -0.2254 0.0596 0.1252 23196TIP3 H126162 5.168 11.271 0.625 2.1771 -0.8406 0.4891 23196TIP3 H226163 5.194 11.139 0.695 -1.1224 -2.1571 -0.5250 23197TIP3 OH226164 3.455 5.780 11.304 0.6110 0.5511 -0.4226 23197TIP3 H126165 3.385 5.772 11.370 -1.2461 0.7303 -2.2600 23197TIP3 H226166 3.474 5.690 11.278 0.8614 0.5212 -0.1452 23198TIP3 OH226167 5.973 6.050 1.471 -0.2728 0.0811 0.0216 23198TIP3 H126168 5.977 6.133 1.424 -0.5612 0.4576 0.6422 23198TIP3 H226169 5.919 5.993 1.415 0.0148 0.2738 -0.4568 23199TIP3 OH226170 7.857 11.131 0.590 -0.2589 -0.4149 0.5765 23199TIP3 H126171 7.764 11.122 0.611 -0.2643 -0.3003 0.6021 23199TIP3 H226172 7.869 11.224 0.571 -0.5176 -0.7234 -1.2212 23200TIP3 OH226173 3.025 5.375 0.422 -0.6172 -0.1921 0.0305 23200TIP3 H126174 3.060 5.464 0.415 -2.5995 0.5047 -1.9066 23200TIP3 H226175 2.947 5.384 0.476 0.3663 -1.2115 1.7276 23201TIP3 OH226176 6.454 4.835 0.992 -0.0416 0.6495 -0.1051 23201TIP3 H126177 6.440 4.794 1.078 -2.4460 -1.3626 -1.3264 23201TIP3 H226178 6.486 4.764 0.937 -0.9093 1.2570 -1.4444 23202TIP3 OH226179 0.705 9.392 12.643 -0.6128 0.2230 -0.0568 23202TIP3 H126180 0.759 9.372 12.720 -1.1921 -1.5984 -0.0705 23202TIP3 H226181 0.624 9.428 12.680 -0.2435 0.9396 0.0745 23203TIP3 OH226182 5.491 5.031 1.907 -0.1895 0.1269 -0.1567 23203TIP3 H126183 5.489 5.125 1.887 0.9596 0.1158 -0.3666 23203TIP3 H226184 5.475 5.027 2.002 2.1244 0.7278 0.3100 23204TIP3 OH226185 8.039 9.009 11.039 0.4099 0.3751 -0.2499 23204TIP3 H126186 7.951 9.005 11.075 0.1781 0.6936 -0.7729 23204TIP3 H226187 8.088 8.943 11.088 0.1048 0.7877 0.6423 23205TIP3 OH226188 10.786 10.719 3.800 0.2278 -0.8110 -0.1297 23205TIP3 H126189 10.708 10.666 3.815 0.0138 -0.6392 -0.6355 23205TIP3 H226190 10.763 10.806 3.831 -0.3997 -0.3209 -1.8779 23206TIP3 OH226191 2.220 9.073 4.080 0.5667 0.6734 0.0667 23206TIP3 H126192 2.134 9.110 4.097 0.4702 1.0429 -1.1656 23206TIP3 H226193 2.281 9.135 4.121 0.2697 0.3799 0.9888 23207TIP3 OH226194 8.195 6.901 10.631 0.4079 0.7564 0.1710 23207TIP3 H126195 8.168 6.824 10.582 1.3537 0.5528 -0.0518 23207TIP3 H226196 8.115 6.953 10.641 0.0592 0.4540 -0.9484 23208TIP3 OH226197 2.634 9.472 12.341 -0.3630 0.4033 -0.7796 23208TIP3 H126198 2.583 9.392 12.334 -1.9308 1.4810 -2.6337 23208TIP3 H226199 2.625 9.499 12.433 0.6122 -1.7200 0.0077 23209TIP3 OH226200 6.766 1.384 4.196 -0.2230 0.5027 -0.0731 23209TIP3 H126201 6.801 1.465 4.159 0.8259 -0.0500 -0.3159 23209TIP3 H226202 6.743 1.407 4.286 -0.9163 1.3314 -0.4438 23210TIP3 OH226203 7.396 4.212 2.788 -0.0600 0.0023 -0.6290 23210TIP3 H126204 7.410 4.188 2.696 0.3928 1.0139 -0.8482 23210TIP3 H226205 7.485 4.219 2.824 -0.0702 2.3345 -0.8866 23211TIP3 OH226206 2.279 9.102 9.729 0.2488 -0.4879 -0.1673 23211TIP3 H126207 2.210 9.037 9.715 1.2049 -1.7901 0.9252 23211TIP3 H226208 2.243 9.162 9.793 -0.6071 0.0425 -1.1061 23212TIP3 OH226209 0.000 2.965 9.352 0.1131 -0.0326 -0.2977 23212TIP3 H126210 -0.020 2.928 9.266 -0.3455 -0.4180 -0.0319 23212TIP3 H226211 0.036 3.052 9.334 -0.9749 0.3251 -0.8356 23213TIP3 OH226212 5.377 8.847 10.334 -0.0188 -0.1285 0.1039 23213TIP3 H126213 5.346 8.936 10.321 1.0026 0.3297 0.7107 23213TIP3 H226214 5.369 8.806 10.247 -1.3790 0.2441 0.0336 23214TIP3 OH226215 2.128 10.430 11.933 -0.1232 -0.2651 0.4500 23214TIP3 H126216 2.139 10.463 11.844 0.0683 -0.0466 0.5561 23214TIP3 H226217 2.045 10.468 11.963 -0.3269 -0.5577 0.2679 23215TIP3 OH226218 3.792 4.544 9.986 0.0029 -0.0109 0.0205 23215TIP3 H126219 3.853 4.546 10.061 -0.6124 1.5202 0.5377 23215TIP3 H226220 3.721 4.487 10.015 -1.3255 2.2573 1.5975 23216TIP3 OH226221 10.841 6.724 2.365 -1.1109 0.4291 0.2658 23216TIP3 H126222 10.841 6.798 2.427 2.5398 0.1467 0.8017 23216TIP3 H226223 10.810 6.650 2.417 1.4653 0.2938 1.7869 23217TIP3 OH226224 5.989 6.906 0.190 -0.3650 0.5745 -0.5106 23217TIP3 H126225 5.965 6.905 0.282 0.5480 -1.1858 -0.2514 23217TIP3 H226226 6.069 6.959 0.187 0.0754 -0.0478 -0.1319 23218TIP3 OH226227 7.960 6.958 10.325 0.5008 -0.1500 0.8108 23218TIP3 H126228 7.988 6.879 10.279 0.8522 0.4925 -0.0918 23218TIP3 H226229 7.865 6.957 10.318 0.5940 0.7111 -1.2944 23219TIP3 OH226230 10.538 6.880 4.228 -0.2920 0.2407 -0.0580 23219TIP3 H126231 10.544 6.813 4.296 3.1360 0.1063 -0.2975 23219TIP3 H226232 10.460 6.857 4.178 0.7876 -3.8149 -0.2533 23220TIP3 OH226233 10.197 5.785 3.685 0.3200 0.0649 0.5005 23220TIP3 H126234 10.258 5.732 3.737 -0.3994 -1.8977 -0.5421 23220TIP3 H226235 10.115 5.735 3.686 -0.4682 1.2771 -0.3780 23221TIP3 OH226236 2.282 11.339 13.451 0.0919 -0.3619 -0.6718 23221TIP3 H126237 2.220 11.329 13.379 -0.9863 -1.4806 0.3677 23221TIP3 H226238 2.233 11.383 13.519 0.4491 -1.1657 0.1308 23222TIP3 OH226239 8.854 8.433 0.073 0.5750 0.5075 -1.3681 23222TIP3 H126240 8.841 8.489 -0.004 0.5352 1.1309 -0.9171 23222TIP3 H226241 8.858 8.494 0.146 0.8053 -0.0675 -0.8939 23223TIP3 OH226242 6.160 8.546 11.025 -0.0772 0.5361 0.5276 23223TIP3 H126243 6.141 8.503 11.108 -1.8224 3.9606 2.1405 23223TIP3 H226244 6.073 8.568 10.990 0.6398 -0.4000 -2.0286 23224TIP3 OH226245 11.509 7.847 3.310 0.2727 -0.0685 -0.3179 23224TIP3 H126246 11.603 7.863 3.304 0.4591 -1.4706 -1.6660 23224TIP3 H226247 11.481 7.834 3.220 -1.1463 -0.0762 0.0998 23225TIP3 OH226248 7.255 9.223 8.941 0.1929 0.1413 -0.6726 23225TIP3 H126249 7.185 9.259 8.996 0.9060 0.6980 -0.1101 23225TIP3 H226250 7.289 9.299 8.894 1.9767 0.3261 0.8103 23226TIP3 OH226251 6.653 8.969 2.667 -0.4744 -0.1377 0.0648 23226TIP3 H126252 6.744 8.970 2.639 -0.5193 1.4903 -0.0672 23226TIP3 H226253 6.652 8.909 2.742 1.2791 1.9605 1.9060 23227TIP3 OH226254 0.771 9.705 12.323 0.3624 0.1028 0.1279 23227TIP3 H126255 0.829 9.633 12.349 -0.0767 -0.5186 -0.5956 23227TIP3 H226256 0.723 9.671 12.248 1.1009 1.6202 -1.0794 23228TIP3 OH226257 5.738 5.135 9.755 -0.1895 -0.2203 -0.3892 23228TIP3 H126258 5.695 5.087 9.684 0.1252 -1.8075 0.4294 23228TIP3 H226259 5.694 5.103 9.834 -0.1364 1.0696 0.1799 23229TIP3 OH226260 6.289 11.163 11.185 0.4752 -0.2927 -0.4559 23229TIP3 H126261 6.197 11.189 11.183 0.1015 -1.5465 -0.8616 23229TIP3 H226262 6.291 11.084 11.240 1.0578 -1.0947 -1.5706 23230TIP3 OH226263 8.756 7.460 9.247 -0.7748 -0.2984 0.2271 23230TIP3 H126264 8.843 7.495 9.229 0.2415 -3.1312 -0.9654 23230TIP3 H226265 8.723 7.513 9.320 1.7550 1.1322 0.4417 23231TIP3 OH226266 2.584 0.386 9.228 0.3960 -0.3042 0.2280 23231TIP3 H126267 2.636 0.405 9.150 0.4455 1.3578 0.6271 23231TIP3 H226268 2.494 0.379 9.196 -0.0223 3.2336 0.2983 23232TIP3 OH226269 4.222 6.672 0.464 -0.1233 -0.2521 0.1863 23232TIP3 H126270 4.310 6.707 0.456 0.1301 0.3703 3.7895 23232TIP3 H226271 4.167 6.732 0.415 1.3251 -0.4665 -1.8518 23233TIP3 OH226272 6.024 9.432 9.251 0.4211 -0.4684 -0.3565 23233TIP3 H126273 5.933 9.447 9.226 0.6790 -0.9167 -1.5775 23233TIP3 H226274 6.041 9.499 9.319 -1.2701 -1.3966 1.0634 23234TIP3 OH226275 1.029 2.184 13.223 0.9204 -0.2568 0.0276 23234TIP3 H126276 1.123 2.194 13.239 0.3997 2.2369 2.0653 23234TIP3 H226277 1.016 2.217 13.134 1.8502 0.5039 0.1606 23235TIP3 OH226278 10.150 10.482 11.680 -0.1807 -0.9645 -0.2812 23235TIP3 H126279 10.213 10.554 11.678 0.3518 -1.4332 -1.2170 23235TIP3 H226280 10.183 10.423 11.749 0.8553 -1.5771 -1.2644 23236TIP3 OH226281 10.470 9.658 10.171 0.6059 0.3754 0.4443 23236TIP3 H126282 10.500 9.667 10.261 1.8258 0.7815 0.0123 23236TIP3 H226283 10.550 9.663 10.118 -0.1013 0.2612 -0.6663 23237TIP3 OH226284 8.549 5.276 12.380 0.0826 -0.1954 0.0124 23237TIP3 H126285 8.615 5.206 12.382 0.5859 0.2578 -0.3579 23237TIP3 H226286 8.576 5.331 12.306 -0.1273 0.5606 0.4949 23238TIP3 OH226287 3.086 10.383 10.522 0.1760 -0.3596 -0.1155 23238TIP3 H126288 3.122 10.399 10.609 1.0432 -0.1645 -0.4972 23238TIP3 H226289 3.130 10.303 10.492 -0.0523 -0.3770 -0.4098 23239TIP3 OH226290 2.231 2.962 13.533 0.2581 -0.0312 -0.2641 23239TIP3 H126291 2.315 2.934 13.569 -0.1814 1.3531 1.9817 23239TIP3 H226292 2.177 2.883 13.535 1.4055 -0.8950 -1.5783 23240TIP3 OH226293 6.573 10.227 4.079 0.1304 -0.1065 0.3493 23240TIP3 H126294 6.491 10.276 4.068 -0.7347 -1.6479 -0.2844 23240TIP3 H226295 6.568 10.157 4.014 1.2442 -1.1729 1.3819 23241TIP3 OH226296 8.594 10.387 8.192 -0.7212 -0.1359 -0.4079 23241TIP3 H126297 8.535 10.462 8.185 0.0224 0.4150 -0.8312 23241TIP3 H226298 8.679 10.420 8.164 -0.6300 -1.4565 -1.8373 23242TIP3 OH226299 7.171 10.098 13.506 -0.4411 0.0449 -0.4047 23242TIP3 H126300 7.112 10.118 13.579 1.5394 1.6314 0.8642 23242TIP3 H226301 7.118 10.114 13.428 -2.6240 -1.7054 0.5916 23243TIP3 OH226302 0.355 3.099 3.461 -0.1399 0.2415 -0.6620 23243TIP3 H126303 0.446 3.126 3.451 -0.3353 0.5369 -1.7592 23243TIP3 H226304 0.314 3.172 3.508 0.4205 -0.4020 0.8872 23244TIP3 OH226305 3.250 8.733 9.509 0.7817 0.4645 0.2223 23244TIP3 H126306 3.239 8.716 9.416 -1.7840 0.6747 0.4229 23244TIP3 H226307 3.192 8.670 9.552 -0.3127 2.2671 1.5091 23245TIP3 OH226308 2.766 11.166 13.177 0.2025 0.6871 -0.0327 23245TIP3 H126309 2.798 11.245 13.132 2.5935 0.1879 0.6230 23245TIP3 H226310 2.731 11.199 13.260 1.0145 1.1126 0.1574 23246TIP3 OH226311 8.824 4.836 9.201 -0.6096 -0.9389 0.4153 23246TIP3 H126312 8.772 4.888 9.140 0.0284 -0.2077 0.4774 23246TIP3 H226313 8.837 4.893 9.277 1.8185 -0.3511 -0.3446 23247TIP3 OH226314 5.659 3.559 2.116 0.6015 -0.7233 0.5050 23247TIP3 H126315 5.617 3.504 2.182 -1.4272 0.7160 0.5108 23247TIP3 H226316 5.618 3.645 2.126 3.4045 0.7655 0.2786 23248TIP3 OH226317 7.612 8.198 1.083 -0.0975 0.1453 0.3017 23248TIP3 H126318 7.623 8.122 1.027 -2.0282 1.2726 -1.7881 23248TIP3 H226319 7.638 8.273 1.028 -2.9670 1.3772 0.4056 23249TIP3 OH226320 3.775 5.278 1.630 0.0881 0.1914 -0.1016 23249TIP3 H126321 3.825 5.321 1.561 -0.6812 1.6694 0.2251 23249TIP3 H226322 3.797 5.327 1.709 -1.4785 0.5851 0.1284 23250TIP3 OH226323 7.708 8.036 2.641 -0.3433 -0.0499 -0.5706 23250TIP3 H126324 7.710 7.967 2.575 -0.5899 0.0398 -0.6708 23250TIP3 H226325 7.644 8.099 2.609 -0.0217 0.2929 -0.5414 23251TIP3 OH226326 10.323 2.163 2.881 -0.3409 0.4189 0.3989 23251TIP3 H126327 10.406 2.206 2.902 1.0556 -2.5239 1.3939 23251TIP3 H226328 10.348 2.084 2.834 -2.7915 0.5973 -1.3848 23252TIP3 OH226329 8.112 9.805 13.533 -0.2137 -0.5761 0.9216 23252TIP3 H126330 8.104 9.884 13.480 1.9711 -1.7309 -1.3470 23252TIP3 H226331 8.054 9.741 13.491 -1.1462 -0.5349 2.0908 23253TIP3 OH226332 5.209 5.696 13.536 0.8602 1.3120 -0.1502 23253TIP3 H126333 5.235 5.722 13.625 0.0774 -0.1635 0.5492 23253TIP3 H226334 5.270 5.626 13.513 -0.6603 -0.2661 0.3990 23254TIP3 OH226335 5.198 6.120 3.462 0.1867 0.2245 0.0464 23254TIP3 H126336 5.129 6.054 3.473 1.7622 -1.3515 1.1409 23254TIP3 H226337 5.215 6.122 3.368 -0.3929 -0.4124 -0.0802 23255TIP3 OH226338 4.255 5.535 9.659 0.4451 -0.1642 0.2582 23255TIP3 H126339 4.332 5.552 9.713 -0.2959 -0.0116 1.3045 23255TIP3 H226340 4.225 5.622 9.630 0.2843 -0.1681 0.4092 23256TIP3 OH226341 6.230 7.544 5.225 -0.1287 0.0596 -0.1204 23256TIP3 H126342 6.176 7.479 5.270 -0.1993 -1.5156 -2.3107 23256TIP3 H226343 6.256 7.501 5.143 1.5588 2.0615 -0.7240 23257TIP3 OH226344 0.301 8.430 2.471 0.1851 -0.6074 0.4823 23257TIP3 H126345 0.352 8.394 2.399 -0.5555 -0.9553 0.1265 23257TIP3 H226346 0.210 8.421 2.444 -0.0523 1.9525 0.1448 23258TIP3 OH226347 2.219 11.198 2.182 0.5305 0.3467 0.2570 23258TIP3 H126348 2.181 11.236 2.261 -0.0452 -2.0270 1.2286 23258TIP3 H226349 2.161 11.225 2.111 -0.5425 0.2751 1.0852 23259TIP3 OH226350 8.604 5.956 10.172 -0.2136 0.0423 0.4117 23259TIP3 H126351 8.626 5.891 10.238 -0.4167 -1.2627 -0.7665 23259TIP3 H226352 8.664 5.937 10.099 -2.3256 -0.8656 -1.1784 23260TIP3 OH226353 3.103 5.454 10.596 -0.5984 0.2032 -0.2605 23260TIP3 H126354 3.136 5.470 10.684 -1.1636 1.2059 -0.2170 23260TIP3 H226355 3.024 5.509 10.590 0.0742 1.0523 -1.7885 23261TIP3 OH226356 7.297 7.894 8.757 -0.0392 -0.2173 -0.2147 23261TIP3 H126357 7.209 7.916 8.788 -0.3533 -3.4128 1.5437 23261TIP3 H226358 7.353 7.964 8.791 -1.4005 -0.0901 1.9393 23262TIP3 OH226359 10.287 10.452 10.176 -0.5978 0.1294 0.0197 23262TIP3 H126360 10.331 10.387 10.230 3.2924 0.7895 -2.0363 23262TIP3 H226361 10.233 10.502 10.238 1.3611 -0.9312 2.7682 23263TIP3 OH226362 5.457 3.824 0.944 0.1398 -0.6529 -0.3463 23263TIP3 H126363 5.521 3.894 0.938 0.4346 -0.9057 -0.1732 23263TIP3 H226364 5.417 3.821 0.857 0.1119 -0.2602 -0.3479 23264TIP3 OH226365 1.160 2.271 3.634 -0.1643 0.5112 -0.0764 23264TIP3 H126366 1.101 2.347 3.634 0.2986 0.8778 -0.4720 23264TIP3 H226367 1.154 2.237 3.545 -1.2068 -0.5938 0.3845 23265TIP3 OH226368 9.077 6.354 11.290 0.7661 -0.3976 -0.6371 23265TIP3 H126369 9.039 6.346 11.203 0.8885 2.4749 -1.0494 23265TIP3 H226370 9.010 6.320 11.349 -0.9408 1.1336 -1.6129 23266TIP3 OH226371 6.543 9.996 1.111 -0.1685 -0.1225 0.2417 23266TIP3 H126372 6.509 9.984 1.023 0.0019 -1.5875 0.3532 23266TIP3 H226373 6.637 10.008 1.100 -0.1571 -0.2270 0.2321 23267TIP3 OH226374 8.109 3.634 3.935 1.0548 -0.0036 0.4707 23267TIP3 H126375 8.140 3.651 4.024 0.6788 3.4785 0.1043 23267TIP3 H226376 8.176 3.672 3.878 0.0596 0.2170 -0.6081 23268TIP3 OH226377 9.247 3.230 0.450 0.3609 -0.1890 -0.5845 23268TIP3 H126378 9.242 3.194 0.539 0.4285 1.8235 0.2828 23268TIP3 H226379 9.340 3.235 0.432 0.3671 -0.0652 -0.5233 23269TIP3 OH226380 0.539 10.346 13.349 0.4838 0.1280 -0.3162 23269TIP3 H126381 0.608 10.384 13.403 2.0433 -1.5883 -1.0145 23269TIP3 H226382 0.492 10.422 13.314 0.1360 1.3125 2.4362 23270TIP3 OH226383 1.700 8.430 12.296 0.6922 -0.0698 0.7621 23270TIP3 H126384 1.620 8.386 12.269 1.0012 0.0212 -0.3439 23270TIP3 H226385 1.769 8.393 12.240 1.2309 0.6383 0.9391 23271TIP3 OH226386 8.255 7.947 9.882 0.1866 -0.5312 1.0447 23271TIP3 H126387 8.297 8.021 9.926 1.0640 -1.6447 2.1707 23271TIP3 H226388 8.327 7.885 9.866 -0.3616 -0.7585 -0.7422 23272TIP3 OH226389 2.872 3.940 2.142 -0.5662 -0.0151 -0.1196 23272TIP3 H126390 2.853 3.999 2.069 -1.1436 -0.7999 -0.6260 23272TIP3 H226391 2.917 3.994 2.206 2.0034 0.2071 -1.9772 23273TIP3 OH226392 2.672 3.829 10.435 0.2150 -0.6289 0.2517 23273TIP3 H126393 2.589 3.805 10.394 -0.0288 -1.2631 1.0873 23273TIP3 H226394 2.647 3.863 10.521 0.7521 0.2013 0.0956 23274TIP3 OH226395 8.523 8.263 11.300 0.0247 0.5801 -0.2471 23274TIP3 H126396 8.520 8.184 11.244 0.7478 0.4899 -0.1805 23274TIP3 H226397 8.432 8.285 11.316 -0.1931 0.4009 -1.1885 23275TIP3 OH226398 10.338 3.672 3.456 -0.2516 0.1068 -0.1697 23275TIP3 H126399 10.300 3.617 3.388 -0.8425 -0.1562 0.3627 23275TIP3 H226400 10.411 3.716 3.413 -0.2715 -0.4773 -0.8216 23276TIP3 OH226401 7.180 2.339 13.257 -0.6148 0.1098 0.3236 23276TIP3 H126402 7.223 2.373 13.335 -0.3410 -0.0214 0.2305 23276TIP3 H226403 7.247 2.342 13.189 -0.0611 -2.1701 0.7066 23277TIP3 OH226404 10.551 9.332 0.573 -0.1069 -0.0046 0.0082 23277TIP3 H126405 10.564 9.326 0.668 -0.1698 -0.9049 -0.0371 23277TIP3 H226406 10.614 9.398 0.545 -0.9344 1.2041 0.8354 23278TIP3 OH226407 4.443 2.638 9.944 0.5232 -0.7135 0.1070 23278TIP3 H126408 4.421 2.731 9.937 1.2706 -0.5456 -0.0085 23278TIP3 H226409 4.529 2.636 9.986 0.3327 -1.3710 0.4858 23279TIP3 OH226410 6.313 7.858 1.162 0.0442 0.2690 0.3554 23279TIP3 H126411 6.279 7.802 1.092 0.4803 -1.3072 1.3671 23279TIP3 H226412 6.407 7.864 1.144 0.1208 0.0388 0.6759 23280TIP3 OH226413 2.619 5.673 11.859 0.3749 0.9057 -0.2431 23280TIP3 H126414 2.628 5.705 11.949 -0.0080 0.7060 -0.1303 23280TIP3 H226415 2.678 5.728 11.808 1.5825 0.1858 0.3271 23281TIP3 OH226416 1.893 8.856 8.876 0.2720 0.1228 -0.1837 23281TIP3 H126417 1.819 8.886 8.928 -0.7160 -2.4009 0.0251 23281TIP3 H226418 1.887 8.905 8.795 -1.3444 0.3562 0.0401 23282TIP3 OH226419 4.860 8.880 11.289 0.1685 -0.1411 0.4742 23282TIP3 H126420 4.842 8.792 11.255 1.2025 -0.1478 -0.1031 23282TIP3 H226421 4.827 8.878 11.379 -0.3442 -0.9332 0.2828 23283TIP3 OH226422 3.320 1.327 3.318 0.4590 -0.3660 -0.3430 23283TIP3 H126423 3.393 1.311 3.259 1.7501 -0.6911 1.2503 23283TIP3 H226424 3.255 1.261 3.295 1.1568 -0.8278 -1.0473 23284TIP3 OH226425 2.197 10.867 12.999 0.1126 -0.0776 0.3746 23284TIP3 H126426 2.199 10.788 13.054 -1.1745 -0.1479 0.3587 23284TIP3 H226427 2.104 10.880 12.980 0.5556 -0.6538 -2.6688 23285TIP3 OH226428 0.891 10.987 13.591 0.1957 0.0349 -0.3330 23285TIP3 H126429 0.863 11.055 13.652 -0.3493 -1.2537 0.8917 23285TIP3 H226430 0.960 10.940 13.638 1.3191 0.3570 -1.5779 23286TIP3 OH226431 5.213 1.156 3.726 0.0207 -0.2985 -0.0229 23286TIP3 H126432 5.257 1.072 3.737 0.4579 -0.1810 -0.8005 23286TIP3 H226433 5.129 1.134 3.686 -0.0702 -0.4052 0.2243 23287TIP3 OH226434 5.941 8.746 2.296 -0.0149 0.5142 0.5052 23287TIP3 H126435 5.952 8.840 2.301 1.9865 0.2278 2.7132 23287TIP3 H226436 6.023 8.709 2.329 -1.6147 -1.9771 2.0762 23288TIP3 OH226437 4.057 5.071 0.494 -0.2632 0.4020 0.0953 23288TIP3 H126438 4.082 5.054 0.584 -0.8932 0.6899 0.3319 23288TIP3 H226439 4.019 5.159 0.496 -1.1470 0.0402 -0.2701 23289TIP3 OH226440 10.071 6.301 2.881 0.5868 0.3721 0.9163 23289TIP3 H126441 10.142 6.302 2.817 0.4721 -0.6034 0.7677 23289TIP3 H226442 10.110 6.261 2.959 0.0820 -0.6335 0.6719 23290TIP3 OH226443 10.080 9.885 12.124 0.2484 -0.2990 0.8842 23290TIP3 H126444 10.070 9.931 12.041 0.8998 -0.6713 0.5852 23290TIP3 H226445 10.016 9.925 12.182 0.1892 0.3669 0.3735 23291TIP3 OH226446 2.225 10.928 4.994 0.1157 0.4130 0.2714 23291TIP3 H126447 2.254 10.901 5.081 -0.2740 -1.1397 -0.0479 23291TIP3 H226448 2.139 10.887 4.983 -0.1404 1.1299 -0.5960 23292TIP3 OH226449 8.312 7.395 0.706 0.1004 0.0089 0.4078 23292TIP3 H126450 8.374 7.340 0.753 -0.9142 -0.6432 1.0314 23292TIP3 H226451 8.233 7.395 0.761 -1.4054 -1.3805 -1.5993 23293TIP3 OH226452 4.641 10.877 10.470 -0.6706 0.0259 0.4747 23293TIP3 H126453 4.696 10.904 10.544 -1.0495 -0.7197 1.0428 23293TIP3 H226454 4.694 10.897 10.393 1.1016 -2.0685 1.0197 23294TIP3 OH226455 10.798 7.232 11.714 -0.3669 0.5815 0.1929 23294TIP3 H126456 10.761 7.236 11.802 -0.4807 0.0702 0.1709 23294TIP3 H226457 10.723 7.218 11.657 -0.0546 -2.2741 0.2996 23295TIP3 OH226458 0.418 8.839 0.257 0.3615 -0.2051 -0.7821 23295TIP3 H126459 0.450 8.778 0.191 1.3306 -0.2301 -0.3081 23295TIP3 H226460 0.485 8.907 0.261 0.4521 -0.3542 0.3827 23296TIP3 OH226461 4.289 9.705 2.702 0.2961 0.5587 -0.0478 23296TIP3 H126462 4.288 9.701 2.797 0.1679 -0.7854 -0.0779 23296TIP3 H226463 4.322 9.619 2.675 1.0773 1.1878 -1.2105 23297TIP3 OH226464 9.034 4.934 2.778 -0.2695 0.2358 -0.1435 23297TIP3 H126465 9.067 4.999 2.839 -0.1915 -0.7948 0.9484 23297TIP3 H226466 9.093 4.859 2.788 -2.2568 -1.2596 1.0988 23298TIP3 OH226467 9.089 8.097 2.933 -0.2865 0.4387 -0.2231 23298TIP3 H126468 9.020 8.144 2.979 0.2429 1.7433 -0.7140 23298TIP3 H226469 9.113 8.154 2.860 1.0219 -0.1615 -0.3006 23299TIP3 OH226470 8.299 1.412 5.298 0.0729 0.1472 -0.3325 23299TIP3 H126471 8.331 1.454 5.378 -1.7933 -1.4890 1.4031 23299TIP3 H226472 8.377 1.393 5.247 1.4796 0.0109 1.7544 23300TIP3 OH226473 2.494 5.772 10.733 0.3957 -0.9583 0.3834 23300TIP3 H126474 2.499 5.683 10.698 0.7386 -0.3956 -1.0857 23300TIP3 H226475 2.427 5.814 10.680 0.3074 -0.3067 0.9999 23301TIP3 OH226476 2.140 7.903 13.325 -0.0188 -0.5038 -0.2917 23301TIP3 H126477 2.074 7.853 13.373 -0.0946 0.4835 0.6627 23301TIP3 H226478 2.212 7.913 13.386 1.6335 -2.6818 -1.7445 23302TIP3 OH226479 2.356 2.833 12.327 -0.8300 0.7641 0.5214 23302TIP3 H126480 2.422 2.861 12.264 0.1995 2.2300 2.1492 23302TIP3 H226481 2.353 2.738 12.318 0.5864 0.7793 -0.4656 23303TIP3 OH226482 10.163 10.533 12.864 -0.0818 0.4480 -0.0662 23303TIP3 H126483 10.243 10.582 12.845 0.7205 -0.2709 1.3278 23303TIP3 H226484 10.129 10.508 12.778 1.3924 0.4588 -0.6746 23304TIP3 OH226485 6.226 7.753 11.949 0.0339 -0.1990 -0.0733 23304TIP3 H126486 6.226 7.808 11.871 1.6461 -0.4926 -0.3129 23304TIP3 H226487 6.293 7.687 11.932 -0.8312 -1.3512 0.8308 23305TIP3 OH226488 10.632 9.262 11.459 0.0589 -0.1115 -0.5358 23305TIP3 H126489 10.663 9.310 11.536 0.5673 -1.2280 -0.0313 23305TIP3 H226490 10.663 9.313 11.384 1.5099 -0.2200 -0.0223 23306TIP3 OH226491 0.622 6.609 11.253 -0.3136 -0.5894 0.0744 23306TIP3 H126492 0.566 6.613 11.331 0.2820 0.2818 0.4867 23306TIP3 H226493 0.581 6.544 11.196 -1.2939 -0.5403 0.7063 23307TIP3 OH226494 1.304 8.401 3.452 0.7779 0.2093 -0.3410 23307TIP3 H126495 1.266 8.318 3.424 -0.9372 0.5959 0.7322 23307TIP3 H226496 1.267 8.466 3.393 0.5779 0.4572 0.0534 23308TIP3 OH226497 5.362 10.500 10.140 -0.1574 0.3214 0.4887 23308TIP3 H126498 5.425 10.432 10.164 -0.8518 -1.2088 -1.6837 23308TIP3 H226499 5.416 10.571 10.105 0.4510 -1.0860 -1.6178 23309TIP3 OH226500 4.581 0.554 0.607 -0.0158 -0.7060 0.1405 23309TIP3 H126501 4.661 0.543 0.658 -0.8768 0.4486 1.8262 23309TIP3 H226502 4.517 0.499 0.652 -0.9415 0.7928 0.7128 23310TIP3 OH226503 2.339 0.905 10.088 -0.0589 0.2850 0.5637 23310TIP3 H126504 2.370 0.876 10.002 -0.3087 -0.0921 0.5960 23310TIP3 H226505 2.297 0.827 10.125 -1.8313 1.0024 0.1655 23311TIP3 OH226506 5.991 0.709 3.649 0.2627 -0.1598 -0.5373 23311TIP3 H126507 6.002 0.709 3.554 -0.6890 -0.0717 -0.6650 23311TIP3 H226508 6.003 0.801 3.675 -0.2742 -0.0383 -0.6925 23312TIP3 OH226509 11.437 11.262 10.830 0.0587 -0.1333 0.0670 23312TIP3 H126510 11.361 11.315 10.805 0.2441 0.7865 1.3607 23312TIP3 H226511 11.508 11.325 10.841 0.5144 -0.7497 0.7679 23313TIP3 OH226512 4.748 11.153 10.265 -0.0844 -0.3328 0.3730 23313TIP3 H126513 4.705 11.232 10.233 -1.0462 0.6174 3.6561 23313TIP3 H226514 4.841 11.169 10.250 -0.4482 -0.0329 -1.8689 23314TIP3 OH226515 6.221 0.924 10.613 0.2069 -0.2602 -0.0046 23314TIP3 H126516 6.277 0.851 10.638 0.0235 -0.0163 1.1578 23314TIP3 H226517 6.166 0.890 10.542 -0.6513 -1.6001 1.2672 23315TIP3 OH226518 8.133 1.525 10.004 0.3250 -0.3629 0.3883 23315TIP3 H126519 8.072 1.589 9.968 -0.4247 -1.2607 0.0211 23315TIP3 H226520 8.219 1.563 9.989 -0.1084 0.6751 0.4182 23316TIP3 OH226521 4.371 2.922 10.041 0.1869 0.8893 -0.2446 23316TIP3 H126522 4.459 2.911 10.079 -0.1103 0.6973 0.3977 23316TIP3 H226523 4.383 2.989 9.974 0.5448 1.9255 0.8115 23317TIP3 OH226524 0.814 6.389 4.407 0.1132 -0.0823 0.2740 23317TIP3 H126525 0.789 6.417 4.495 -0.7561 -2.0305 0.7080 23317TIP3 H226526 0.888 6.330 4.421 -1.7088 -2.6159 0.0900 23318TIP3 OH226527 5.959 8.523 11.789 -0.1049 0.1047 0.3480 23318TIP3 H126528 5.927 8.541 11.701 0.1697 0.7795 0.3845 23318TIP3 H226529 6.054 8.535 11.783 0.0246 -0.7371 0.5246 23319TIP3 OH226530 10.352 5.314 11.379 0.7106 0.5347 0.4698 23319TIP3 H126531 10.347 5.275 11.291 -0.1497 -0.4414 0.9327 23319TIP3 H226532 10.408 5.254 11.428 0.1637 0.4015 0.9289 23320TIP3 OH226533 4.126 10.315 13.354 0.1272 0.0132 0.3183 23320TIP3 H126534 4.197 10.379 13.362 0.6789 -0.4427 -0.7441 23320TIP3 H226535 4.067 10.353 13.288 0.4246 -0.5330 -0.2682 23321TIP3 OH226536 7.969 7.695 10.926 0.5122 -0.6345 0.3041 23321TIP3 H126537 7.979 7.649 10.842 0.5870 1.6543 -1.0106 23321TIP3 H226538 8.038 7.761 10.925 -0.9876 1.0118 1.0687 23322TIP3 OH226539 6.799 4.731 0.401 0.1968 0.1309 -0.6022 23322TIP3 H126540 6.847 4.731 0.483 0.0276 -1.4227 -0.4701 23322TIP3 H226541 6.860 4.693 0.337 -0.1058 0.1348 -0.8975 23323TIP3 OH226542 10.467 8.028 9.854 0.0747 -0.1558 -0.0637 23323TIP3 H126543 10.378 8.030 9.819 0.9412 -0.1097 -2.4923 23323TIP3 H226544 10.501 8.117 9.840 -0.2954 0.6708 3.3817 23324TIP3 OH226545 1.732 7.071 4.717 0.2074 0.0693 -0.5492 23324TIP3 H126546 1.812 7.019 4.708 -0.0697 -0.2688 -1.1778 23324TIP3 H226547 1.758 7.159 4.690 0.8548 0.4558 1.2043 23325TIP3 OH226548 9.022 1.859 2.238 -0.2850 -0.1561 0.2164 23325TIP3 H126549 8.965 1.923 2.194 -2.6138 -0.4872 2.5371 23325TIP3 H226550 8.973 1.832 2.315 1.1465 -3.8964 -0.0097 23326TIP3 OH226551 7.896 9.659 0.360 0.3170 0.1532 -0.0307 23326TIP3 H126552 7.836 9.733 0.353 -1.6401 -1.3616 -0.3403 23326TIP3 H226553 7.902 9.625 0.271 -0.2818 -1.1093 0.3864 23327TIP3 OH226554 6.151 10.626 10.079 -0.3580 -0.7739 -0.5191 23327TIP3 H126555 6.195 10.596 10.000 0.6906 -0.2453 -0.1465 23327TIP3 H226556 6.190 10.575 10.149 -0.0867 -0.0702 -0.1450 23328TIP3 OH226557 9.616 4.933 13.342 -0.3643 -0.5510 0.0969 23328TIP3 H126558 9.575 4.849 13.323 -0.6076 -1.1009 2.6584 23328TIP3 H226559 9.543 4.995 13.346 -0.1836 -0.1520 -1.8062 23329TIP3 OH226560 3.435 0.735 10.705 -0.7525 -0.2055 0.1218 23329TIP3 H126561 3.389 0.713 10.786 0.2170 1.9622 1.3647 23329TIP3 H226562 3.527 0.745 10.732 -0.0420 -1.3995 -1.6754 23330TIP3 OH226563 4.923 7.840 0.259 -0.0620 -0.1846 -0.4594 23330TIP3 H126564 4.940 7.784 0.184 3.2820 -0.3491 0.2716 23330TIP3 H226565 4.933 7.782 0.335 0.2211 0.7220 0.2117 23331TIP3 OH226566 9.025 5.195 8.729 -0.3306 -0.4493 -0.2171 23331TIP3 H126567 9.093 5.263 8.727 -1.1468 0.4329 0.4751 23331TIP3 H226568 8.955 5.235 8.781 -1.2218 -1.4758 -0.6133 23332TIP3 OH226569 2.162 7.941 1.560 -0.1869 -0.3240 -0.2292 23332TIP3 H126570 2.082 7.933 1.613 0.4648 -1.5898 0.6067 23332TIP3 H226571 2.170 8.035 1.544 -0.4630 0.1084 1.8666 23333TIP3 OH226572 2.349 1.660 10.849 -0.3739 -0.2868 0.3370 23333TIP3 H126573 2.391 1.643 10.934 -0.2101 -0.1005 0.2960 23333TIP3 H226574 2.383 1.592 10.791 1.5344 1.0702 -0.2447 23334TIP3 OH226575 6.611 6.305 3.815 -0.0627 -0.1730 0.0501 23334TIP3 H126576 6.685 6.244 3.804 0.5778 0.6311 -0.2002 23334TIP3 H226577 6.647 6.391 3.792 -1.0808 0.2385 -0.0574 23335TIP3 OH226578 8.382 3.082 3.434 -0.1812 0.5940 0.2132 23335TIP3 H126579 8.360 3.144 3.504 -2.2149 -0.3791 0.5182 23335TIP3 H226580 8.478 3.081 3.432 -0.0876 2.6833 1.1161 23336TIP3 OH226581 0.365 10.325 2.749 0.1629 0.5445 -0.1589 23336TIP3 H126582 0.344 10.247 2.801 2.7316 0.1275 0.3571 23336TIP3 H226583 0.374 10.395 2.813 -2.9060 1.5954 -0.6776 23337TIP3 OH226584 10.385 0.218 11.117 0.4873 -0.0031 0.3129 23337TIP3 H126585 10.311 0.174 11.159 1.0159 -0.8053 0.4461 23337TIP3 H226586 10.407 0.161 11.043 0.7415 0.4159 0.0631 23338TIP3 OH226587 3.253 5.553 2.102 -0.3742 -0.1791 -0.1384 23338TIP3 H126588 3.299 5.530 2.183 -0.2434 -2.1014 -0.6970 23338TIP3 H226589 3.305 5.623 2.063 0.8104 -0.7408 0.3871 23339TIP3 OH226590 9.960 0.907 11.882 0.4370 0.1247 -0.4736 23339TIP3 H126591 10.002 0.922 11.797 0.0720 0.3211 -0.6242 23339TIP3 H226592 9.944 0.995 11.916 0.1071 0.0523 -0.4392 23340TIP3 OH226593 1.219 4.932 1.524 0.3734 -0.4611 -0.1670 23340TIP3 H126594 1.183 4.866 1.463 -1.4327 -0.0256 0.3685 23340TIP3 H226595 1.216 4.889 1.609 -0.8429 0.2967 0.1905 23341TIP3 OH226596 3.705 10.838 1.742 -0.5250 -0.7663 0.1503 23341TIP3 H126597 3.690 10.754 1.699 1.3216 -0.4168 -1.2999 23341TIP3 H226598 3.780 10.876 1.696 -1.1169 1.5649 0.9415 23342TIP3 OH226599 9.224 8.817 11.592 0.1278 -0.1608 -0.1754 23342TIP3 H126600 9.166 8.865 11.532 0.1869 -2.2492 -2.0252 23342TIP3 H226601 9.307 8.864 11.588 0.0403 -0.0553 -1.5632 23343TIP3 OH226602 3.990 7.828 9.434 -0.4477 0.8062 -0.2350 23343TIP3 H126603 4.045 7.898 9.469 -0.5994 0.7443 0.1300 23343TIP3 H226604 4.051 7.760 9.407 -0.4073 -0.1532 2.0735 23344TIP3 OH226605 3.792 5.939 10.834 0.0466 0.0346 0.0503 23344TIP3 H126606 3.827 6.029 10.835 -0.5620 0.2785 1.3547 23344TIP3 H226607 3.867 5.885 10.808 0.7381 0.8000 0.3914 23345TIP3 OH226608 7.528 4.677 1.339 0.1615 -0.2239 -0.6552 23345TIP3 H126609 7.619 4.695 1.314 0.1504 1.0837 0.1577 23345TIP3 H226610 7.513 4.733 1.415 -1.8624 0.9058 -1.7945 23346TIP3 OH226611 10.944 5.438 4.666 0.0217 0.0826 -0.4800 23346TIP3 H126612 10.961 5.483 4.749 -1.2115 0.4529 -0.4034 23346TIP3 H226613 10.916 5.350 4.692 -1.1010 0.4328 -0.4447 23347TIP3 OH226614 0.250 4.594 4.808 0.5731 -0.1364 0.5232 23347TIP3 H126615 0.303 4.543 4.745 -1.1578 -1.2845 -0.0862 23347TIP3 H226616 0.303 4.671 4.827 2.0227 -0.7382 -0.8254 23348TIP3 OH226617 10.968 1.355 11.878 -0.0767 0.6484 -0.1654 23348TIP3 H126618 11.021 1.403 11.942 1.6325 -2.3082 0.8348 23348TIP3 H226619 10.893 1.324 11.927 0.8564 -0.9854 0.3027 23349TIP3 OH226620 4.754 6.839 11.655 0.2777 -0.0735 0.1184 23349TIP3 H126621 4.703 6.782 11.713 2.1922 -1.6871 0.3041 23349TIP3 H226622 4.811 6.889 11.713 1.5595 -1.0382 -0.2770 23350TIP3 OH226623 0.614 8.552 12.796 0.0430 -0.1668 -0.3049 23350TIP3 H126624 0.548 8.493 12.833 -0.4787 -0.1740 -1.2328 23350TIP3 H226625 0.693 8.499 12.790 -0.2505 -0.5854 -0.5363 23351TIP3 OH226626 3.601 7.108 13.386 -0.1501 0.3393 -0.1145 23351TIP3 H126627 3.623 7.201 13.385 -1.0663 0.5698 -0.9162 23351TIP3 H226628 3.680 7.063 13.358 0.7216 0.7540 1.5474 23352TIP3 OH226629 8.100 7.792 3.131 -0.1112 -0.0219 0.5250 23352TIP3 H126630 8.092 7.786 3.036 0.6656 -1.5520 0.5231 23352TIP3 H226631 8.051 7.716 3.164 -1.8524 1.4345 1.4644 23353TIP3 OH226632 4.561 1.439 0.902 0.1975 0.2331 0.1070 23353TIP3 H126633 4.592 1.381 0.832 -0.6198 -0.8244 0.6038 23353TIP3 H226634 4.520 1.512 0.855 0.3760 -0.0627 -0.5228 23354TIP3 OH226635 6.066 8.712 1.423 -0.1210 -0.1978 0.4966 23354TIP3 H126636 6.153 8.746 1.443 -0.3714 -0.3145 1.8590 23354TIP3 H226637 6.056 8.727 1.329 0.1238 2.7344 0.8175 23355TIP3 OH226638 1.621 5.410 2.370 0.2355 0.2935 0.0814 23355TIP3 H126639 1.542 5.435 2.322 0.5883 0.5215 -0.3876 23355TIP3 H226640 1.596 5.330 2.417 0.9059 -2.2777 -3.4564 23356TIP3 OH226641 5.462 9.670 1.936 -0.3713 -0.1367 0.9439 23356TIP3 H126642 5.503 9.750 1.969 -0.0234 0.1642 -0.1761 23356TIP3 H226643 5.532 9.605 1.936 0.0379 0.2501 -0.5113 23357TIP3 OH226644 7.232 11.469 11.023 0.1749 -0.2472 -0.3279 23357TIP3 H126645 7.162 11.413 11.057 0.7417 0.6313 2.5773 23357TIP3 H226646 7.310 11.415 11.026 0.2439 -0.1371 -0.1083 23358TIP3 OH226647 6.938 6.291 12.759 -0.0956 -0.1585 0.0313 23358TIP3 H126648 6.981 6.207 12.773 -0.6846 -0.6046 -0.7581 23358TIP3 H226649 7.003 6.345 12.714 -0.3473 -0.8361 -1.1883 23359TIP3 OH226650 8.397 4.897 9.860 0.3699 -0.4331 -0.3033 23359TIP3 H126651 8.379 4.975 9.912 -1.2743 -0.0061 -1.4243 23359TIP3 H226652 8.316 4.845 9.864 0.3642 -0.6311 -1.9375 23360TIP3 OH226653 3.707 1.523 13.004 -0.1466 -0.2503 -0.0793 23360TIP3 H126654 3.766 1.514 13.079 0.8137 0.0698 -0.7817 23360TIP3 H226655 3.762 1.559 12.934 -1.0640 -0.3918 -0.8915 23361TIP3 OH226656 3.620 6.160 4.367 -0.0734 -0.6626 0.2260 23361TIP3 H126657 3.601 6.217 4.293 -0.1479 -0.7472 0.1800 23361TIP3 H226658 3.635 6.220 4.441 -0.1235 -0.5840 0.1720 23362TIP3 OH226659 10.097 7.668 1.585 -0.7656 -0.2919 0.1959 23362TIP3 H126660 10.093 7.758 1.553 -0.7211 -0.2498 0.3092 23362TIP3 H226661 10.099 7.676 1.681 -0.6255 -0.4091 0.2032 23363TIP3 OH226662 2.966 4.602 3.374 -0.2066 -0.4061 0.7389 23363TIP3 H126663 3.010 4.549 3.440 1.3818 0.7740 0.7029 23363TIP3 H226664 3.000 4.691 3.388 1.1275 -0.2895 -2.3768 23364TIP3 OH226665 5.547 0.032 12.530 -0.7227 -0.3783 -0.6732 23364TIP3 H126666 5.515 0.096 12.594 1.9238 0.6762 -0.2606 23364TIP3 H226667 5.544 -0.051 12.576 -1.7798 -0.1294 -0.2808 23365TIP3 OH226668 0.673 10.222 10.943 -0.0521 -0.0380 0.0919 23365TIP3 H126669 0.695 10.311 10.917 -0.6408 0.0520 -0.0971 23365TIP3 H226670 0.583 10.209 10.915 0.3235 -1.0275 -0.7644 23366TIP3 OH226671 8.258 4.793 0.710 -0.2923 -0.2982 -0.2938 23366TIP3 H126672 8.269 4.729 0.640 1.0287 -0.8026 0.3457 23366TIP3 H226673 8.163 4.797 0.724 -0.3880 -3.2284 0.6509 23367TIP3 OH226674 6.890 8.281 13.088 -0.4074 0.2931 0.2502 23367TIP3 H126675 6.923 8.229 13.161 -0.3610 -1.9370 -1.2339 23367TIP3 H226676 6.944 8.360 13.087 -0.0583 0.1293 2.2502 23368TIP3 OH226677 4.796 4.450 4.697 0.2062 0.3578 -0.8329 23368TIP3 H126678 4.713 4.442 4.650 -0.3973 -1.6124 0.4279 23368TIP3 H226679 4.812 4.363 4.733 2.5565 0.8275 -0.5430 23369TIP3 OH226680 4.960 10.748 10.862 0.0130 0.2074 0.0884 23369TIP3 H126681 4.877 10.747 10.910 -0.0743 -0.0612 -0.0632 23369TIP3 H226682 5.023 10.710 10.924 0.1969 1.1548 0.4960 23370TIP3 OH226683 7.968 5.019 10.301 -0.0390 -0.0853 -0.1022 23370TIP3 H126684 7.898 4.965 10.338 -0.2935 0.5442 0.3398 23370TIP3 H226685 8.020 4.957 10.248 -1.1100 -0.4917 -0.7092 23371TIP3 OH226686 11.457 2.763 2.595 -0.3824 0.2050 -0.2735 23371TIP3 H126687 11.373 2.724 2.573 -0.0984 -0.8837 0.4992 23371TIP3 H226688 11.435 2.838 2.651 -0.9137 0.9961 -1.5017 23372TIP3 OH226689 4.214 9.393 11.463 0.2531 -0.3635 0.2200 23372TIP3 H126690 4.195 9.316 11.410 1.3942 -0.9150 0.5789 23372TIP3 H226691 4.302 9.377 11.498 1.3536 1.9509 -1.2386 23373TIP3 OH226692 8.271 5.245 11.468 0.1158 0.5787 0.1982 23373TIP3 H126693 8.303 5.282 11.550 -0.1820 -0.4686 0.8050 23373TIP3 H226694 8.321 5.164 11.458 -1.1973 -0.2772 0.3456 23374TIP3 OH226695 5.617 9.992 0.559 0.2497 -0.4583 0.2723 23374TIP3 H126696 5.640 9.943 0.638 1.7868 -1.8152 -0.9752 23374TIP3 H226697 5.681 9.966 0.493 -1.1306 0.4374 -1.5383 23375TIP3 OH226698 2.976 3.823 2.744 -0.3259 -0.2823 -0.0307 23375TIP3 H126699 2.959 3.916 2.733 0.2104 -0.3345 -1.5023 23375TIP3 H226700 3.052 3.805 2.689 -1.1065 -1.7945 -0.6930 23376TIP3 OH226701 9.451 10.062 13.333 0.5183 -0.1630 0.1071 23376TIP3 H126702 9.361 10.039 13.354 -0.0593 0.3751 -1.6364 23376TIP3 H226703 9.470 10.138 13.389 0.2334 -0.8414 1.1556 23377TIP3 OH226704 6.161 5.841 10.061 -0.4522 -0.5379 0.1832 23377TIP3 H126705 6.215 5.771 10.027 0.7407 -0.0237 0.9241 23377TIP3 H226706 6.223 5.911 10.082 -1.6926 1.1335 -1.4476 23378TIP3 OH226707 4.150 9.532 0.952 -0.3392 -0.4482 -0.5142 23378TIP3 H126708 4.146 9.451 0.900 -1.8079 0.5122 -1.9982 23378TIP3 H226709 4.219 9.584 0.910 0.9509 -1.0856 0.7445 23379TIP3 OH226710 7.374 7.645 9.562 -0.0041 0.8299 0.0738 23379TIP3 H126711 7.434 7.694 9.506 -0.9733 1.9308 -0.0404 23379TIP3 H226712 7.309 7.609 9.501 -1.5296 2.7051 0.4877 23380TIP3 OH226713 9.989 7.183 0.370 -0.1955 -0.0409 0.3219 23380TIP3 H126714 9.904 7.227 0.369 -0.1007 0.1458 0.4289 23380TIP3 H226715 10.024 7.199 0.457 0.6126 1.1765 -0.1946 23381TIP3 OH226716 10.531 1.439 3.478 0.6449 0.3670 -0.7420 23381TIP3 H126717 10.549 1.533 3.482 2.9642 -0.0311 -0.0788 23381TIP3 H226718 10.467 1.424 3.548 -0.1914 1.5238 -1.2380 23382TIP3 OH226719 8.657 10.613 2.340 -0.6433 -0.4965 0.5329 23382TIP3 H126720 8.688 10.602 2.430 0.0820 -0.8396 0.2483 23382TIP3 H226721 8.624 10.527 2.316 0.2908 -0.7387 0.0626 23383TIP3 OH226722 2.637 4.912 9.961 -0.2073 0.1036 0.1871 23383TIP3 H126723 2.622 4.848 9.891 -1.2302 -1.0690 1.4069 23383TIP3 H226724 2.704 4.970 9.926 1.3358 -2.0736 -0.7256 23384TIP3 OH226725 0.077 8.850 3.223 0.1457 -0.2294 -0.2060 23384TIP3 H126726 0.122 8.895 3.151 -1.9469 -0.0060 -1.4581 23384TIP3 H226727 0.103 8.758 3.214 0.4847 -0.0805 -0.7829 23385TIP3 OH226728 11.033 9.410 1.307 -0.2273 0.0890 -0.3764 23385TIP3 H126729 11.029 9.317 1.282 -0.4051 0.3543 -1.3420 23385TIP3 H226730 10.946 9.429 1.341 -0.8156 0.4043 -2.0050 23386TIP3 OH226731 0.948 8.666 4.147 -0.0368 0.1513 -0.1542 23386TIP3 H126732 0.857 8.649 4.124 0.4305 -1.7733 -0.7124 23386TIP3 H226733 0.944 8.745 4.202 -1.9687 0.3578 -0.5160 23387TIP3 OH226734 8.676 0.439 8.610 0.6428 0.3716 0.0111 23387TIP3 H126735 8.718 0.497 8.546 0.0849 2.1418 1.1623 23387TIP3 H226736 8.723 0.457 8.692 -0.6087 0.4107 0.7399 23388TIP3 OH226737 8.936 10.275 1.035 0.0443 0.3774 -0.0398 23388TIP3 H126738 8.883 10.236 1.104 1.3240 -1.1915 0.1123 23388TIP3 H226739 8.873 10.304 0.969 -1.1396 1.1272 1.3759 23389TIP3 OH226740 9.018 5.399 12.371 0.8391 0.6619 -0.7793 23389TIP3 H126741 9.032 5.320 12.318 -0.8744 0.1695 -0.5375 23389TIP3 H226742 9.076 5.388 12.446 -0.6577 -1.2886 0.1888 23390TIP3 OH226743 5.384 1.767 12.027 -0.8512 -0.1804 0.1823 23390TIP3 H126744 5.375 1.820 12.106 3.7756 2.1251 -0.4924 23390TIP3 H226745 5.315 1.702 12.034 -2.2502 1.3984 4.8516 23391TIP3 OH226746 2.121 7.968 13.068 -0.2071 0.0862 -0.8647 23391TIP3 H126747 2.165 7.893 13.027 -1.8146 -1.3952 -0.0482 23391TIP3 H226748 2.115 7.944 13.161 1.5556 2.4515 -0.0502 23392TIP3 OH226749 1.858 5.192 11.357 0.3199 0.0719 0.5440 23392TIP3 H126750 1.908 5.111 11.370 0.1189 -0.0119 0.8093 23392TIP3 H226751 1.835 5.220 11.446 -2.0084 -1.0760 0.3736 23393TIP3 OH226752 9.222 6.497 1.084 -0.2527 0.1366 -0.3356 23393TIP3 H126753 9.232 6.578 1.034 -0.8439 0.3320 -0.1456 23393TIP3 H226754 9.283 6.436 1.043 0.0592 0.6197 -0.6038 23394TIP3 OH226755 5.636 4.892 10.766 -0.1002 0.2174 0.0221 23394TIP3 H126756 5.670 4.966 10.817 -0.6745 0.1313 0.5466 23394TIP3 H226757 5.713 4.837 10.750 0.0692 0.1642 0.9442 23395TIP3 OH226758 11.282 7.104 3.046 -0.4389 0.1328 0.1500 23395TIP3 H126759 11.340 7.170 3.009 -1.4538 0.7803 -0.3294 23395TIP3 H226760 11.261 7.136 3.133 -1.1748 0.6226 -0.1947 23396TIP3 OH226761 1.182 9.912 13.622 0.4141 -0.2051 -0.0087 23396TIP3 H126762 1.129 9.962 13.560 0.5589 2.1624 1.6535 23396TIP3 H226763 1.205 9.975 13.691 2.5787 -1.9984 1.0507 23397TIP3 OH226764 2.620 10.691 12.305 -0.2494 0.8241 -0.5539 23397TIP3 H126765 2.671 10.686 12.224 0.2329 0.5480 -0.2350 23397TIP3 H226766 2.598 10.784 12.313 0.5682 1.0147 -0.4753 23398TIP3 OH226767 8.852 0.944 0.167 0.1225 -0.5258 0.0813 23398TIP3 H126768 8.855 1.015 0.231 -0.5187 -1.3373 1.0414 23398TIP3 H226769 8.768 0.901 0.182 -0.4590 -0.1862 -1.9356 23399TIP3 OH226770 8.479 8.053 9.337 -0.8926 0.1655 0.3126 23399TIP3 H126771 8.483 8.121 9.405 -1.0768 -0.1508 0.6454 23399TIP3 H226772 8.570 8.043 9.308 -0.7304 -0.0459 0.8662 23400TIP3 OH226773 4.347 8.520 1.551 -0.2819 0.1504 -0.3893 23400TIP3 H126774 4.357 8.427 1.567 3.5875 0.9196 3.7909 23400TIP3 H226775 4.430 8.547 1.513 -1.9169 1.8371 -3.1391 23401TIP3 OH226776 1.098 9.787 11.012 -0.1623 -0.0491 -0.4247 23401TIP3 H126777 1.094 9.881 11.030 1.3722 0.2371 -1.3955 23401TIP3 H226778 1.013 9.766 10.973 -0.3341 1.0383 -0.6725 23402TIP3 OH226779 10.028 9.556 12.659 0.3575 -0.0805 0.7310 23402TIP3 H126780 10.002 9.566 12.751 1.8374 -1.3877 1.3310 23402TIP3 H226781 10.120 9.584 12.657 0.0429 1.0010 -0.6076 23403TIP3 OH226782 2.225 7.145 0.409 -0.5487 0.7423 -0.0738 23403TIP3 H126783 2.198 7.059 0.442 -0.3489 0.9057 0.5430 23403TIP3 H226784 2.143 7.194 0.400 -0.4759 1.6428 2.9414 23404TIP3 OH226785 4.728 3.659 12.598 0.3755 -1.0338 -0.1998 23404TIP3 H126786 4.766 3.737 12.556 0.3492 -1.2649 -0.6643 23404TIP3 H226787 4.671 3.694 12.666 -0.8194 -0.5738 -1.3948 23405TIP3 OH226788 3.088 9.724 10.774 0.1397 -0.2972 -0.6943 23405TIP3 H126789 3.156 9.767 10.722 1.2916 -1.2212 0.0374 23405TIP3 H226790 3.088 9.772 10.857 -0.2642 -0.1669 -0.7663 23406TIP3 OH226791 11.253 1.932 0.421 0.6626 0.1723 -0.3079 23406TIP3 H126792 11.331 1.936 0.477 -0.4561 2.4151 1.2640 23406TIP3 H226793 11.192 1.876 0.469 -0.0921 1.6471 0.5257 23407TIP3 OH226794 8.682 6.723 13.468 -0.2117 -0.1243 0.3556 23407TIP3 H126795 8.607 6.732 13.527 0.8970 -2.2094 2.2344 23407TIP3 H226796 8.656 6.654 13.407 0.0988 -0.8109 0.9755 23408TIP3 OH226797 1.068 7.727 0.567 -0.2099 -0.0686 -0.1297 23408TIP3 H126798 0.988 7.678 0.584 -0.7047 0.6509 -0.3165 23408TIP3 H226799 1.135 7.684 0.620 -0.6575 -0.8554 -0.1956 23409TIP3 OH226800 8.386 4.920 9.588 0.0316 -0.2175 0.4323 23409TIP3 H126801 8.404 4.899 9.680 0.3148 1.3087 0.7570 23409TIP3 H226802 8.439 4.858 9.539 -1.3531 -2.1509 1.2337 23410TIP3 OH226803 10.843 1.521 11.570 0.3070 -0.0707 -0.4219 23410TIP3 H126804 10.828 1.427 11.569 -0.8653 0.0398 1.7193 23410TIP3 H226805 10.762 1.558 11.535 -1.1285 0.2067 2.8202 23411TIP3 OH226806 1.119 1.045 4.543 -0.3254 -0.0052 -0.2074 23411TIP3 H126807 1.073 1.127 4.554 0.9098 0.7896 -0.6715 23411TIP3 H226808 1.074 0.983 4.601 -1.0592 1.0738 0.4036 23412TIP3 OH226809 8.615 1.914 2.788 0.1958 0.6808 0.2561 23412TIP3 H126810 8.607 1.825 2.822 -0.6409 1.3524 1.8952 23412TIP3 H226811 8.608 1.971 2.865 -0.2272 2.2127 -0.8533 23413TIP3 OH226812 1.679 8.875 4.107 -0.6204 -0.0163 -0.6915 23413TIP3 H126813 1.712 8.922 4.184 -2.7964 0.4223 0.0443 23413TIP3 H226814 1.741 8.897 4.038 1.4825 -0.5247 0.9261 23414TIP3 OH226815 10.729 6.955 0.866 -0.1386 0.0082 -0.0333 23414TIP3 H126816 10.762 7.041 0.842 -0.0821 -0.2847 -1.0762 23414TIP3 H226817 10.649 6.972 0.916 -1.3719 0.6783 -2.0943 23415TIP3 OH226818 9.750 4.986 4.132 0.1822 -0.4727 0.6854 23415TIP3 H126819 9.824 5.037 4.166 1.1318 -1.5661 0.3179 23415TIP3 H226820 9.778 4.895 4.139 -0.1925 -0.8209 -1.6248 23416TIP3 OH226821 5.192 1.946 2.398 0.2899 0.0282 0.5359 23416TIP3 H126822 5.189 2.037 2.368 0.3650 -0.5911 -1.4756 23416TIP3 H226823 5.274 1.939 2.447 0.6628 0.8324 0.0413 23417TIP3 OH226824 1.572 4.948 13.480 -0.0947 0.1722 0.1144 23417TIP3 H126825 1.599 4.868 13.524 1.3365 -0.8376 -2.3828 23417TIP3 H226826 1.477 4.941 13.473 0.0169 -1.3821 -0.1178 23418TIP3 OH226827 3.494 4.445 12.131 0.5457 0.3954 -0.2920 23418TIP3 H126828 3.480 4.393 12.210 2.1033 -0.6825 -0.6845 23418TIP3 H226829 3.584 4.425 12.104 -0.2656 -0.1569 -2.9553 23419TIP3 OH226830 9.730 6.229 10.055 -0.4380 0.3502 0.4894 23419TIP3 H126831 9.717 6.144 10.097 1.1443 -0.4215 -0.5189 23419TIP3 H226832 9.777 6.281 10.120 0.6556 -0.3365 0.2716 23420TIP3 OH226833 6.761 2.017 3.161 -0.0625 0.2058 -0.5198 23420TIP3 H126834 6.683 1.962 3.157 1.9125 -2.8836 -0.6750 23420TIP3 H226835 6.786 2.030 3.069 0.9305 -1.0350 -0.4587 23421TIP3 OH226836 10.463 9.204 9.063 0.0569 -0.1962 -0.0284 23421TIP3 H126837 10.512 9.203 8.981 1.8798 2.1305 0.9523 23421TIP3 H226838 10.469 9.114 9.095 0.3524 -0.8541 -1.8025 23422TIP3 OH226839 8.566 6.564 0.457 0.2960 -0.0209 0.2406 23422TIP3 H126840 8.523 6.502 0.516 -0.9804 0.4149 -0.1922 23422TIP3 H226841 8.625 6.510 0.404 1.3258 -0.4457 1.7458 23423TIP3 OH226842 9.943 9.617 12.907 -0.5127 -0.0918 0.4646 23423TIP3 H126843 9.872 9.611 12.971 -1.2120 -0.4415 -0.3193 23423TIP3 H226844 9.962 9.710 12.900 -0.8566 -0.0018 0.7119 23424TIP3 OH226845 8.268 1.316 2.060 -0.2665 0.4339 0.4822 23424TIP3 H126846 8.331 1.288 2.127 -1.0057 -1.3559 0.5122 23424TIP3 H226847 8.183 1.297 2.100 -0.7535 0.7339 -0.4053 23425TIP3 OH226848 1.572 1.678 11.440 -0.5876 -0.3075 -0.1544 23425TIP3 H126849 1.485 1.638 11.432 -1.7669 2.2063 -0.5988 23425TIP3 H226850 1.579 1.703 11.532 0.2172 -1.5561 0.1580 23426TIP3 OH226851 7.597 2.013 13.142 -0.0081 -0.3329 0.0226 23426TIP3 H126852 7.685 2.046 13.162 -0.0832 0.0508 -0.2608 23426TIP3 H226853 7.565 2.071 13.074 -1.2857 0.8562 1.5444 23427TIP3 OH226854 10.184 5.004 2.400 -0.2145 -0.1520 -0.2011 23427TIP3 H126855 10.101 5.038 2.366 0.2502 1.8090 0.4772 23427TIP3 H226856 10.236 5.083 2.419 2.2049 -1.2969 -1.5455 23428TIP3 OH226857 2.676 9.734 12.511 0.0381 0.8243 0.3697 23428TIP3 H126858 2.768 9.755 12.530 -0.0637 1.8923 -0.2385 23428TIP3 H226859 2.626 9.799 12.561 -0.2754 2.5677 -2.0698 23429TIP3 OH226860 5.878 8.830 0.670 0.0991 -0.1430 0.2571 23429TIP3 H126861 5.902 8.816 0.762 -2.3220 -1.8441 0.7323 23429TIP3 H226862 5.792 8.873 0.675 0.1423 0.1615 -1.2382 23430TIP3 OH226863 10.716 6.077 11.809 -0.2147 0.6517 0.4153 23430TIP3 H126864 10.796 6.091 11.759 -1.0730 -0.5618 -1.4057 23430TIP3 H226865 10.723 6.138 11.883 2.8540 -0.1678 0.9443 23431TIP3 OH226866 4.627 8.565 9.645 -0.1194 -0.1554 -0.2300 23431TIP3 H126867 4.639 8.538 9.736 0.0173 1.8531 0.3927 23431TIP3 H226868 4.545 8.614 9.645 -0.6822 -1.0508 -1.4311 23432TIP3 OH226869 3.914 4.932 9.863 -0.2288 0.0045 0.1505 23432TIP3 H126870 3.983 4.899 9.921 -1.2509 0.3757 1.6440 23432TIP3 H226871 3.960 4.959 9.784 1.1087 -1.4190 0.3801 23433TIP3 OH226872 8.356 9.339 1.812 0.4621 -0.2266 -0.7215 23433TIP3 H126873 8.288 9.366 1.874 -1.6939 -1.4004 -2.4155 23433TIP3 H226874 8.438 9.349 1.860 -0.9080 0.9874 1.5405 23434TIP3 OH226875 8.831 0.495 11.882 -0.4922 0.4504 0.8310 23434TIP3 H126876 8.920 0.512 11.913 -0.0352 -0.4782 0.0584 23434TIP3 H226877 8.827 0.537 11.796 -0.4887 -0.2947 0.4580 23435TIP3 OH226878 2.639 5.015 1.149 0.2423 -0.1497 -0.0156 23435TIP3 H126879 2.559 5.060 1.123 0.5536 -0.0896 -0.8967 23435TIP3 H226880 2.610 4.928 1.177 -0.1339 -0.1255 -0.3280 23436TIP3 OH226881 1.410 3.244 0.987 -0.0391 -0.4565 -0.1858 23436TIP3 H126882 1.392 3.276 0.898 1.2426 1.0572 0.0415 23436TIP3 H226883 1.471 3.172 0.975 -1.1031 -1.3140 -0.5950 23437TIP3 OH226884 9.076 8.619 9.063 0.2094 0.0517 -0.3519 23437TIP3 H126885 9.071 8.567 8.983 -0.4547 -0.2235 -0.1363 23437TIP3 H226886 8.986 8.650 9.077 0.2778 -0.0831 0.4084 23438TIP3 OH226887 6.832 0.603 10.959 0.5595 -0.3534 0.0128 23438TIP3 H126888 6.900 0.635 10.899 -0.1411 2.6080 0.6193 23438TIP3 H226889 6.880 0.559 11.029 1.6886 -0.1860 -0.6359 23439TIP3 OH226890 3.229 4.245 9.492 -0.8734 -0.0922 0.2684 23439TIP3 H126891 3.170 4.180 9.528 -1.2582 -0.9816 -1.8469 23439TIP3 H226892 3.178 4.291 9.425 0.1787 0.5721 -0.1196 23440TIP3 OH226893 11.061 3.573 4.160 0.1098 -0.1556 0.1879 23440TIP3 H126894 11.136 3.521 4.131 -0.9533 -1.4310 -0.3648 23440TIP3 H226895 11.035 3.623 4.083 1.0964 1.2196 0.7037 23441TIP3 OH226896 8.587 11.387 12.930 -0.5640 0.3657 -0.2312 23441TIP3 H126897 8.539 11.444 12.991 -0.9934 0.6761 -0.8459 23441TIP3 H226898 8.660 11.442 12.900 0.7903 -0.4208 1.4339 23442TIP3 OH226899 3.294 6.743 3.847 0.2140 -0.7661 0.2106 23442TIP3 H126900 3.301 6.828 3.804 1.8129 0.8478 3.3276 23442TIP3 H226901 3.298 6.679 3.776 2.9593 1.6244 -2.0201 23443TIP3 OH226902 7.566 11.282 11.527 0.1173 0.1394 -0.3037 23443TIP3 H126903 7.633 11.258 11.464 -0.8477 -0.6097 -1.0762 23443TIP3 H226904 7.485 11.245 11.491 -0.3547 -0.9203 1.7166 23444TIP3 OH226905 9.370 11.055 3.515 -0.3984 -0.1766 -0.1741 23444TIP3 H126906 9.334 11.128 3.464 0.3635 -0.0803 -0.5818 23444TIP3 H226907 9.336 11.069 3.604 -1.8935 -0.4416 -0.6670 23445TIP3 OH226908 9.429 11.519 10.425 -0.1160 -0.3365 -0.1874 23445TIP3 H126909 9.430 11.579 10.351 -2.2671 -0.2799 -0.2394 23445TIP3 H226910 9.400 11.573 10.499 0.8287 -0.6646 0.4485 23446TIP3 OH226911 5.165 4.484 2.589 -0.4925 0.2140 -0.4452 23446TIP3 H126912 5.085 4.444 2.557 -0.5797 1.2031 -1.5421 23446TIP3 H226913 5.215 4.505 2.510 -0.8146 2.9780 -0.0345 23447TIP3 OH226914 4.508 8.949 1.033 -0.7346 -0.4823 -0.2167 23447TIP3 H126915 4.421 8.961 0.995 -0.4669 0.6984 -0.4894 23447TIP3 H226916 4.535 9.037 1.061 -0.1703 -1.0369 1.0668 23448TIP3 OH226917 11.381 8.701 9.553 -0.1764 -0.0207 -0.7489 23448TIP3 H126918 11.468 8.678 9.586 0.0888 -0.5123 -1.7543 23448TIP3 H226919 11.323 8.691 9.629 0.5498 -0.2939 -0.2219 23449TIP3 OH226920 0.366 5.898 12.856 -0.5896 0.0735 -0.2820 23449TIP3 H126921 0.272 5.903 12.876 -0.3581 -0.6512 1.0743 23449TIP3 H226922 0.397 5.987 12.866 -0.9436 0.1375 0.2649 23450TIP3 OH226923 7.979 8.218 0.867 0.8437 0.2752 -0.4875 23450TIP3 H126924 7.903 8.210 0.924 0.4454 0.7371 -0.9442 23450TIP3 H226925 7.999 8.311 0.866 0.3993 0.3746 -1.6640 23451TIP3 OH226926 8.557 6.769 10.425 -0.3301 0.1061 -0.3325 23451TIP3 H126927 8.600 6.831 10.484 0.3365 -1.0528 0.4471 23451TIP3 H226928 8.474 6.811 10.402 0.2589 1.4424 -0.1416 23452TIP3 OH226929 7.252 10.118 12.908 0.2292 0.1983 0.2400 23452TIP3 H126930 7.158 10.123 12.926 0.3117 -2.0942 1.7547 23452TIP3 H226931 7.294 10.134 12.992 1.0004 -2.0792 0.3751 23453TIP3 OH226932 1.953 7.347 10.286 -0.2179 0.3660 0.3931 23453TIP3 H126933 1.859 7.340 10.299 -0.5015 2.2299 -0.4755 23453TIP3 H226934 1.984 7.256 10.288 -2.1172 -0.3256 -0.0610 23454TIP3 OH226935 7.746 0.653 1.290 -0.7824 0.3026 0.5524 23454TIP3 H126936 7.698 0.734 1.268 1.8594 0.9529 -4.2134 23454TIP3 H226937 7.837 0.681 1.298 0.1149 -2.0455 -0.5364 23455TIP3 OH226938 10.112 10.865 12.174 0.4226 0.4803 0.1152 23455TIP3 H126939 10.057 10.884 12.098 -0.3661 1.5519 0.9209 23455TIP3 H226940 10.180 10.932 12.171 0.7818 0.1098 -0.0172 23456TIP3 OH226941 9.142 1.210 0.380 -0.3107 -0.3336 -0.1072 23456TIP3 H126942 9.151 1.121 0.346 1.7500 -0.4721 0.6713 23456TIP3 H226943 9.127 1.198 0.474 4.3445 0.0051 0.9313 23457TIP3 OH226944 11.149 11.497 9.106 0.3502 0.0091 -0.0772 23457TIP3 H126945 11.158 11.564 9.038 2.3806 -1.4714 -1.4158 23457TIP3 H226946 11.162 11.414 9.059 -1.8150 -1.3548 1.5410 23458TIP3 OH226947 5.294 8.776 1.922 0.3543 -0.2917 0.3342 23458TIP3 H126948 5.259 8.776 1.833 2.1310 1.2303 -0.4373 23458TIP3 H226949 5.225 8.815 1.975 -0.4541 -0.5626 -0.4996 23459TIP3 OH226950 4.463 6.378 10.228 0.4996 -0.0144 -0.2288 23459TIP3 H126951 4.495 6.291 10.254 -0.1893 -0.1058 0.3414 23459TIP3 H226952 4.369 6.374 10.243 0.5769 1.1161 0.6253 23460TIP3 OH226953 3.090 5.815 4.357 -0.0581 -0.3136 -1.0766 23460TIP3 H126954 3.180 5.839 4.381 0.2183 -2.6307 0.5358 23460TIP3 H226955 3.100 5.764 4.277 0.2471 -1.6396 -0.2194 23461TIP3 OH226956 10.766 8.437 11.012 -0.3859 0.0717 -0.0059 23461TIP3 H126957 10.761 8.364 10.951 -0.3153 -0.8448 1.0427 23461TIP3 H226958 10.704 8.413 11.082 0.8480 0.2018 1.1683 23462TIP3 OH226959 8.893 0.151 0.698 0.3494 -0.9497 -0.2389 23462TIP3 H126960 8.822 0.214 0.704 0.6478 -0.5345 -0.9354 23462TIP3 H226961 8.964 0.189 0.750 -0.0447 -1.5291 0.7437 23463TIP3 OH226962 9.730 2.049 11.341 0.0953 -0.8019 0.0746 23463TIP3 H126963 9.734 2.144 11.335 1.2579 -0.7313 1.4658 23463TIP3 H226964 9.660 2.031 11.402 0.2908 -0.8088 0.2990 23464TIP3 OH226965 1.749 8.043 3.594 -0.7947 -0.3473 0.2216 23464TIP3 H126966 1.820 8.047 3.529 -1.4212 -0.9762 -0.5043 23464TIP3 H226967 1.751 7.953 3.627 -1.4699 -0.4578 -0.0390 23465TIP3 OH226968 5.051 4.057 3.204 -0.1325 -0.3621 0.2155 23465TIP3 H126969 5.019 4.109 3.130 0.1745 0.2542 0.5087 23465TIP3 H226970 5.045 4.116 3.279 0.3250 -0.7133 0.5355 23466TIP3 OH226971 1.334 3.014 12.945 -0.2429 0.3637 -0.0934 23466TIP3 H126972 1.324 2.976 13.033 -0.1493 1.2484 0.3110 23466TIP3 H226973 1.245 3.017 12.910 -0.3861 0.7625 0.2993 23467TIP3 OH226974 11.234 7.291 8.440 -0.2124 -0.2534 0.4665 23467TIP3 H126975 11.314 7.274 8.390 0.3981 1.5931 0.7408 23467TIP3 H226976 11.194 7.205 8.451 1.3107 -1.1166 -0.3832 23468TIP3 OH226977 9.701 6.011 12.308 -0.2411 -0.2958 0.3529 23468TIP3 H126978 9.763 5.948 12.346 1.1474 0.6225 -0.3030 23468TIP3 H226979 9.650 5.960 12.246 -0.1494 -1.0803 0.9055 23469TIP3 OH226980 3.636 8.613 9.402 -0.2512 0.0979 -0.1033 23469TIP3 H126981 3.628 8.644 9.492 0.1435 0.0221 -0.0391 23469TIP3 H226982 3.653 8.519 9.409 -2.0845 -0.2860 -0.3188 23470TIP3 OH226983 6.224 4.488 11.473 0.3950 -0.6662 -0.0187 23470TIP3 H126984 6.215 4.574 11.515 1.6487 -0.7362 0.4504 23470TIP3 H226985 6.181 4.427 11.533 -1.4277 -0.2750 -0.8508 23471TIP3 OH226986 10.427 1.391 0.877 -0.1752 -0.0962 -0.0326 23471TIP3 H126987 10.410 1.352 0.963 -0.4962 -2.1219 -0.9660 23471TIP3 H226988 10.385 1.477 0.881 -0.2271 -0.1751 1.8057 23472TIP3 OH226989 1.716 10.877 2.833 -0.3765 -0.0745 0.4374 23472TIP3 H126990 1.764 10.956 2.810 -1.1719 0.0754 -0.7809 23472TIP3 H226991 1.624 10.903 2.832 -0.5461 -0.2512 3.1406 23473TIP3 OH226992 7.310 1.309 10.842 0.8945 0.2302 -0.1019 23473TIP3 H126993 7.385 1.352 10.802 -1.0088 0.7251 -3.4763 23473TIP3 H226994 7.235 1.362 10.816 -0.9168 -1.6931 0.8706 23474TIP3 OH226995 11.623 2.487 1.426 0.4936 -0.2908 -0.1908 23474TIP3 H126996 11.534 2.501 1.459 0.5532 0.5793 -0.3798 23474TIP3 H226997 11.662 2.574 1.426 1.1938 -0.6035 -0.5580 23475TIP3 OH226998 2.319 0.278 0.896 0.0696 -0.3999 -0.7772 23475TIP3 H126999 2.233 0.274 0.938 -0.2120 -1.9269 -1.4482 23475TIP3 H227000 2.377 0.312 0.964 -1.1563 1.2933 -0.5139 23476TIP3 OH227001 0.443 0.394 1.483 -0.1199 -0.1247 -0.1436 23476TIP3 H127002 0.404 0.327 1.540 -0.2725 0.7367 0.7941 23476TIP3 H227003 0.497 0.344 1.421 -0.0431 -1.1060 0.6813 23477TIP3 OH227004 0.097 6.315 4.510 -0.1770 -0.5179 -0.1583 23477TIP3 H127005 0.184 6.350 4.489 -0.2603 0.7648 1.4454 23477TIP3 H227006 0.057 6.299 4.425 1.3949 -0.5458 -0.9368 23478TIP3 OH227007 3.566 4.289 10.625 0.1753 -0.1566 -0.2714 23478TIP3 H127008 3.599 4.310 10.713 0.5676 2.7120 -1.0103 23478TIP3 H227009 3.494 4.229 10.641 0.8455 -0.4702 1.9463 23479TIP3 OH227010 10.749 5.058 9.332 -0.2909 -0.2247 -0.1717 23479TIP3 H127011 10.684 4.989 9.343 -0.0916 -0.0867 2.7305 23479TIP3 H227012 10.796 5.060 9.415 -0.4333 3.5316 0.0146 23480TIP3 OH227013 0.666 0.402 9.916 0.0123 -0.1476 0.1859 23480TIP3 H127014 0.703 0.410 9.828 -0.2227 0.2825 0.1249 23480TIP3 H227015 0.581 0.362 9.903 -0.3257 0.5780 0.1473 23481TIP3 OH227016 4.887 9.101 11.917 0.4826 -0.6280 0.4730 23481TIP3 H127017 4.875 9.189 11.881 -1.3388 0.3208 3.0452 23481TIP3 H227018 4.941 9.115 11.995 0.2904 -1.8049 0.8366 23482TIP3 OH227019 7.515 10.182 3.929 -0.2591 -0.2379 0.3199 23482TIP3 H127020 7.576 10.170 4.001 -2.6191 -0.7229 2.3772 23482TIP3 H227021 7.538 10.267 3.892 0.4268 0.4961 2.3045 23483TIP3 OH227022 9.258 1.578 0.107 -0.0696 0.1975 0.4632 23483TIP3 H127023 9.167 1.574 0.077 0.1683 -0.4942 -0.1903 23483TIP3 H227024 9.260 1.653 0.166 -1.3779 -0.5509 1.5202 23484TIP3 OH227025 0.943 2.063 3.673 0.5742 -0.3723 -0.5926 23484TIP3 H127026 1.029 2.069 3.714 0.7287 -1.1424 -0.7789 23484TIP3 H227027 0.894 2.003 3.730 -0.2740 1.0463 0.2211 23485TIP3 OH227028 10.135 7.994 12.413 0.2369 -0.3159 -0.4690 23485TIP3 H127029 10.123 7.998 12.318 0.6814 -0.5914 -0.5381 23485TIP3 H227030 10.131 7.901 12.433 -1.4993 -0.1671 0.0043 23486TIP3 OH227031 6.407 9.457 2.013 0.0188 -0.1962 -0.7688 23486TIP3 H127032 6.445 9.511 2.082 -0.7873 0.7509 -1.0387 23486TIP3 H227033 6.431 9.368 2.036 1.8140 0.3016 -0.5772 23487TIP3 OH227034 4.833 3.591 12.142 0.0286 -0.0045 0.2229 23487TIP3 H127035 4.765 3.525 12.155 1.0354 -1.0531 0.3375 23487TIP3 H227036 4.827 3.614 12.049 -0.7596 0.2488 0.3275 23488TIP3 OH227037 6.870 4.753 12.794 0.7674 0.1893 -0.0602 23488TIP3 H127038 6.950 4.798 12.821 -0.9132 2.3959 1.5936 23488TIP3 H227039 6.812 4.759 12.870 -0.7154 -2.0500 -0.9237 23489TIP3 OH227040 4.377 0.176 13.145 -0.4032 0.3166 -0.1825 23489TIP3 H127041 4.444 0.109 13.162 0.0598 0.7743 -0.1731 23489TIP3 H227042 4.360 0.168 13.051 -0.8601 -0.2768 -0.0546 23490TIP3 OH227043 8.320 6.876 2.615 0.3874 -0.2164 -0.6961 23490TIP3 H127044 8.227 6.861 2.596 0.5611 -2.7778 0.0060 23490TIP3 H227045 8.328 6.857 2.708 1.6522 -0.3554 -0.8236 23491TIP3 OH227046 9.226 7.461 2.150 -0.1494 0.5599 -0.2151 23491TIP3 H127047 9.155 7.455 2.086 -1.0384 -0.1934 0.8014 23491TIP3 H227048 9.217 7.548 2.188 -0.2492 0.6303 -0.3970 23492TIP3 OH227049 10.980 7.882 0.299 0.0754 -0.1669 0.5301 23492TIP3 H127050 10.925 7.937 0.354 -1.0335 -0.8381 0.1182 23492TIP3 H227051 11.039 7.838 0.360 -0.1133 0.2460 1.0186 23493TIP3 OH227052 10.724 5.691 13.119 0.2491 0.7323 0.1238 23493TIP3 H127053 10.702 5.625 13.053 0.3342 0.8743 -0.0486 23493TIP3 H227054 10.818 5.679 13.134 -0.3335 -1.7009 2.8385 23494TIP3 OH227055 6.539 6.421 2.862 0.5803 -0.2582 -0.0713 23494TIP3 H127056 6.610 6.482 2.839 0.3695 -0.1771 -0.5134 23494TIP3 H227057 6.462 6.477 2.872 0.4046 -0.4383 -0.3989 23495TIP3 OH227058 3.278 2.369 3.817 -0.1349 0.3844 0.1086 23495TIP3 H127059 3.225 2.432 3.867 -0.2723 -0.3240 0.8800 23495TIP3 H227060 3.213 2.316 3.770 -0.0188 0.8233 -0.5553 23496TIP3 OH227061 10.493 5.322 0.346 -0.2967 -0.2767 -0.5045 23496TIP3 H127062 10.447 5.272 0.413 0.2766 0.4857 0.4895 23496TIP3 H227063 10.492 5.265 0.269 -0.8359 -1.2400 0.1884 23497TIP3 OH227064 6.317 2.847 9.579 0.1550 0.6691 -0.5441 23497TIP3 H127065 6.359 2.933 9.587 0.3322 0.5260 0.1109 23497TIP3 H227066 6.224 2.864 9.597 0.4343 0.4714 1.3480 23498TIP3 OH227067 1.074 5.235 1.165 0.1364 -0.7373 0.3612 23498TIP3 H127068 0.996 5.276 1.127 -0.0495 -0.2981 1.1891 23498TIP3 H227069 1.075 5.266 1.256 1.3596 -0.6087 0.3197 23499TIP3 OH227070 5.928 9.784 2.707 -0.1644 -0.4628 -0.0554 23499TIP3 H127071 5.867 9.735 2.761 0.2627 -1.9426 -0.8501 23499TIP3 H227072 6.008 9.789 2.760 -1.1296 2.1176 1.2890 23500TIP3 OH227073 7.304 4.502 1.305 0.7122 -0.0866 -0.7587 23500TIP3 H127074 7.383 4.556 1.304 -0.3135 1.4851 -1.2576 23500TIP3 H227075 7.261 4.523 1.388 -0.2622 0.7721 -1.4541 23501TIP3 OH227076 10.422 10.325 10.665 0.3071 0.3394 -0.5620 23501TIP3 H127077 10.367 10.388 10.618 0.5788 1.9248 1.1098 23501TIP3 H227078 10.409 10.242 10.619 -1.2677 1.2766 -1.9178 23502TIP3 OH227079 2.945 5.222 11.398 0.6796 0.2451 -0.3230 23502TIP3 H127080 3.030 5.259 11.423 0.8481 0.4533 -1.1665 23502TIP3 H227081 2.881 5.284 11.432 0.8752 0.2676 0.0127 23503TIP3 OH227082 5.551 8.189 10.687 0.2898 -0.0477 0.2086 23503TIP3 H127083 5.634 8.159 10.649 -0.1530 0.4553 -1.2402 23503TIP3 H227084 5.484 8.142 10.638 -0.2997 -0.2728 1.2043 23504TIP3 OH227085 2.814 0.076 2.740 0.4561 0.0389 -0.0295 23504TIP3 H127086 2.743 0.139 2.751 -1.1638 -0.6580 -4.4295 23504TIP3 H227087 2.872 0.117 2.676 2.8419 -0.4358 1.7168 23505TIP3 OH227088 9.706 7.076 13.200 0.1530 0.3630 -0.2502 23505TIP3 H127089 9.785 7.080 13.254 -0.8820 0.8333 1.3002 23505TIP3 H227090 9.729 7.123 13.120 1.3234 0.8164 0.3306 23506TIP3 OH227091 6.818 2.174 8.967 0.1906 -0.0683 0.4186 23506TIP3 H127092 6.781 2.086 8.960 -0.3099 0.1357 0.4383 23506TIP3 H227093 6.749 2.226 9.008 0.3331 0.4226 0.0444 23507TIP3 OH227094 9.150 9.658 13.293 0.0708 -0.6571 0.5446 23507TIP3 H127095 9.190 9.740 13.321 -2.3900 -0.0516 2.7047 23507TIP3 H227096 9.209 9.590 13.326 0.8005 0.2004 1.0532 23508TIP3 OH227097 0.695 7.199 3.962 0.1411 0.4060 0.1774 23508TIP3 H127098 0.766 7.262 3.963 0.8452 -0.2373 -2.1433 23508TIP3 H227099 0.625 7.243 3.913 -0.2289 0.2404 0.5557 23509TIP3 OH227100 10.448 7.984 12.332 0.1600 -0.7560 0.0515 23509TIP3 H127101 10.436 7.903 12.283 0.5945 -0.3477 -0.7486 23509TIP3 H227102 10.450 7.956 12.424 -0.6637 -1.5292 -0.1452 23510TIP3 OH227103 1.383 7.030 11.699 0.5719 0.0611 -0.1526 23510TIP3 H127104 1.418 7.076 11.622 0.6950 -0.3842 -0.3621 23510TIP3 H227105 1.291 7.057 11.703 0.7914 0.8185 0.0923 23511TIP3 OH227106 6.673 3.440 1.927 0.2582 0.7132 -0.8202 23511TIP3 H127107 6.720 3.480 2.000 -0.6415 2.1337 -0.9964 23511TIP3 H227108 6.741 3.424 1.861 0.6756 1.8507 -0.6941 23512TIP3 OH227109 5.362 11.174 0.772 0.6395 0.0924 0.0414 23512TIP3 H127110 5.433 11.148 0.713 0.4402 -2.0585 0.6621 23512TIP3 H227111 5.403 11.235 0.833 1.7167 -0.3391 -0.2184 23513TIP3 OH227112 4.932 8.094 13.067 0.1122 -0.3475 0.3591 23513TIP3 H127113 4.885 8.045 13.135 -5.1399 0.7524 -2.0186 23513TIP3 H227114 4.928 8.185 13.096 2.6731 -0.3175 0.9115 23514TIP3 OH227115 5.406 5.470 10.687 0.3553 -0.4381 -0.0933 23514TIP3 H127116 5.350 5.440 10.616 0.2531 -0.8469 0.1576 23514TIP3 H227117 5.374 5.424 10.764 0.3447 0.1417 0.2563 23515TIP3 OH227118 10.256 5.564 0.314 -0.3201 -0.2149 0.1818 23515TIP3 H127119 10.292 5.507 0.247 -0.0757 -1.4753 1.3343 23515TIP3 H227120 10.251 5.509 0.392 -2.5124 0.5975 0.6922 23516TIP3 OH227121 4.037 10.200 10.330 0.0188 -0.2508 0.6307 23516TIP3 H127122 4.026 10.288 10.293 -0.3380 -0.0622 1.1856 23516TIP3 H227123 3.953 10.157 10.314 0.0463 -0.3490 0.7550 23517TIP3 OH227124 10.876 9.780 1.833 0.2184 -0.0896 -0.4238 23517TIP3 H127125 10.890 9.780 1.928 2.0976 -0.2124 -0.6742 23517TIP3 H227126 10.949 9.730 1.798 -0.8880 -0.7451 -1.9103 23518TIP3 OH227127 6.711 6.990 10.556 -0.6980 -0.6662 -0.3790 23518TIP3 H127128 6.694 6.926 10.625 -1.3385 0.8825 0.9744 23518TIP3 H227129 6.624 7.017 10.526 -0.5057 0.8763 0.3665 23519TIP3 OH227130 9.817 3.375 1.086 -0.1344 -0.5882 0.4722 23519TIP3 H127131 9.772 3.457 1.107 -0.3153 -0.9588 1.5814 23519TIP3 H227132 9.906 3.402 1.061 -0.9933 0.1821 -2.0682 23520TIP3 OH227133 7.406 1.482 0.475 -0.0814 -0.4683 0.9079 23520TIP3 H127134 7.497 1.495 0.449 -0.7980 0.9867 -1.1069 23520TIP3 H227135 7.380 1.401 0.432 0.5181 -1.4814 2.3717 23521TIP3 OH227136 2.738 0.127 2.346 -0.7210 0.3089 0.1861 23521TIP3 H127137 2.704 0.190 2.283 0.3916 1.0704 0.3252 23521TIP3 H227138 2.694 0.045 2.323 -0.5132 0.6221 -1.4317 23522TIP3 OH227139 4.821 5.748 10.841 -0.4802 0.0791 -0.2433 23522TIP3 H127140 4.839 5.680 10.905 -1.2777 2.1050 2.3238 23522TIP3 H227141 4.882 5.818 10.863 -0.9118 0.9163 -1.5978 23523TIP3 OH227142 7.609 10.316 9.633 0.1539 -0.1389 0.0801 23523TIP3 H127143 7.520 10.303 9.666 0.3867 0.4118 0.9586 23523TIP3 H227144 7.600 10.316 9.538 -0.4694 -2.2285 0.0896 23524TIP3 OH227145 3.442 2.244 10.735 0.2726 -0.3290 0.5094 23524TIP3 H127146 3.522 2.226 10.785 -0.3559 -2.3202 0.8766 23524TIP3 H227147 3.444 2.181 10.664 -1.7612 -1.5738 1.4758 23525TIP3 OH227148 11.499 3.727 4.381 -0.4644 -0.6319 0.6182 23525TIP3 H127149 11.552 3.683 4.315 -1.7707 0.1027 -1.0115 23525TIP3 H227150 11.504 3.671 4.458 1.8979 -1.0171 0.2403 23526TIP3 OH227151 6.784 4.171 1.284 -0.1412 -0.5093 0.1309 23526TIP3 H127152 6.715 4.109 1.308 0.3530 -0.5910 1.4473 23526TIP3 H227153 6.757 4.205 1.199 -1.7256 -0.6479 0.5452 23527TIP3 OH227154 10.691 6.341 0.543 -0.3396 -0.0652 0.1496 23527TIP3 H127155 10.635 6.348 0.621 2.3530 -0.3992 2.2365 23527TIP3 H227156 10.671 6.254 0.508 -0.3908 -0.6312 1.4919 23528TIP3 OH227157 1.832 3.497 9.680 0.8241 0.3008 0.2427 23528TIP3 H127158 1.877 3.480 9.598 -0.6377 -1.8331 -0.1955 23528TIP3 H227159 1.739 3.492 9.658 0.3519 1.8998 1.6309 23529TIP3 OH227160 4.205 9.560 10.446 0.0783 -0.3773 -0.5642 23529TIP3 H127161 4.237 9.514 10.523 2.0416 -0.2030 -1.2101 23529TIP3 H227162 4.225 9.501 10.373 1.2775 0.8097 -1.2444 23530TIP3 OH227163 9.099 2.104 11.267 -0.2546 -0.2721 0.4548 23530TIP3 H127164 9.147 2.035 11.222 -0.2279 -0.4276 0.7219 23530TIP3 H227165 9.044 2.144 11.199 -0.0285 -0.3414 0.2327 23531TIP3 OH227166 6.199 7.248 4.462 -0.2419 -0.3630 0.6094 23531TIP3 H127167 6.233 7.338 4.466 0.1293 -0.5468 2.0088 23531TIP3 H227168 6.250 7.200 4.527 -0.3324 -1.6388 -0.2296 23532TIP3 OH227169 7.730 2.411 13.384 -0.1101 0.2392 0.6124 23532TIP3 H127170 7.766 2.371 13.304 0.1452 1.2072 0.2200 23532TIP3 H227171 7.649 2.364 13.400 0.3534 -0.6684 0.3771 23533TIP3 OH227172 9.313 0.995 1.154 0.2335 0.1041 0.3759 23533TIP3 H127173 9.335 1.086 1.135 -1.9499 0.7559 0.7529 23533TIP3 H227174 9.297 0.993 1.248 2.1372 -1.1510 0.7405 23534TIP3 OH227175 6.471 9.537 10.937 -1.0183 -0.0666 0.2828 23534TIP3 H127176 6.564 9.521 10.921 -0.1631 3.2918 0.9894 23534TIP3 H227177 6.426 9.495 10.864 1.4356 1.6199 -2.4303 23535TIP3 OH227178 0.888 7.875 10.977 -0.5517 -0.3254 0.2243 23535TIP3 H127179 0.899 7.784 11.003 0.7854 -0.3226 -0.2683 23535TIP3 H227180 0.964 7.894 10.922 -1.0386 0.9602 -0.0504 23536TIP3 OH227181 9.995 11.297 8.033 0.2358 0.4494 -0.0404 23536TIP3 H127182 9.963 11.372 7.984 1.3349 1.5685 0.9056 23536TIP3 H227183 10.073 11.268 7.985 -0.8266 -0.8906 -1.0777 23537TIP3 OH227184 6.303 2.766 13.146 0.2723 -0.3525 1.2584 23537TIP3 H127185 6.360 2.719 13.208 0.4538 -0.5789 0.9219 23537TIP3 H227186 6.363 2.807 13.084 0.0504 -1.2494 0.4284 23538TIP3 OH227187 1.468 5.442 2.043 0.2188 -0.3173 0.1663 23538TIP3 H127188 1.401 5.509 2.059 1.3594 1.1273 -0.7879 23538TIP3 H227189 1.543 5.471 2.095 0.9609 -0.4454 -0.8015 23539TIP3 OH227190 6.258 3.241 13.371 0.1461 -0.3201 -0.5636 23539TIP3 H127191 6.202 3.259 13.446 0.6655 -0.4794 -0.1314 23539TIP3 H227192 6.203 3.191 13.311 0.1967 -1.5487 0.3934 23540TIP3 OH227193 3.101 9.437 13.080 -0.3381 0.2858 0.8461 23540TIP3 H127194 3.102 9.532 13.088 -1.4954 0.3878 0.0535 23540TIP3 H227195 3.077 9.406 13.167 1.3480 0.6242 1.4736 23541TIP3 OH227196 1.496 7.184 11.504 0.8650 0.1438 -0.3715 23541TIP3 H127197 1.580 7.150 11.472 -0.2346 -1.0996 -2.1418 23541TIP3 H227198 1.442 7.192 11.425 -1.1821 -0.5612 0.8856 23542TIP3 OH227199 0.649 7.437 0.739 0.3202 0.6662 0.3477 23542TIP3 H127200 0.629 7.350 0.772 -1.5630 0.3058 -1.5455 23542TIP3 H227201 0.567 7.486 0.748 0.1295 0.9707 -2.2620 23543TIP3 OH227202 11.397 11.465 11.428 0.2695 -0.0844 -0.2809 23543TIP3 H127203 11.310 11.425 11.428 -0.6004 1.7292 -0.4201 23543TIP3 H227204 11.412 11.491 11.337 1.9418 -2.3193 -0.7221 23544TIP3 OH227205 2.917 5.918 11.300 0.3264 -0.1140 -0.6607 23544TIP3 H127206 2.836 5.878 11.267 0.3420 0.0423 -0.8940 23544TIP3 H227207 2.891 6.007 11.324 0.3159 -0.2257 -0.2466 23545TIP3 OH227208 5.397 9.887 4.197 0.6671 0.1361 0.0537 23545TIP3 H127209 5.327 9.896 4.263 -1.1245 0.1908 -1.7580 23545TIP3 H227210 5.420 9.794 4.200 -0.1793 -0.0869 0.0355 23546TIP3 OH227211 3.728 3.699 9.555 0.1553 -0.2185 -0.3822 23546TIP3 H127212 3.699 3.754 9.482 2.5458 0.8928 -0.5820 23546TIP3 H227213 3.714 3.753 9.633 -1.1177 -0.8787 -0.1295 23547TIP3 OH227214 5.394 6.208 10.400 0.0403 0.3509 -0.0407 23547TIP3 H127215 5.431 6.156 10.329 -1.4062 -0.2777 -0.3767 23547TIP3 H227216 5.412 6.157 10.479 -0.6523 -0.2733 -0.2754 23548TIP3 OH227217 0.624 8.551 0.081 -0.6212 0.1468 0.3058 23548TIP3 H127218 0.554 8.590 0.028 -0.4592 -0.5928 -0.4856 23548TIP3 H227219 0.588 8.467 0.109 0.3034 -0.7329 -1.0076 23549TIP3 OH227220 7.367 0.767 10.294 0.2279 0.0235 0.3950 23549TIP3 H127221 7.420 0.723 10.227 0.9619 -0.8285 1.5094 23549TIP3 H227222 7.354 0.700 10.361 -3.1581 -0.1764 -0.2733 23550TIP3 OH227223 6.034 2.001 1.372 0.2439 -0.1807 -0.0249 23550TIP3 H127224 5.961 2.053 1.406 1.3919 1.5153 0.0154 23550TIP3 H227225 6.081 1.972 1.451 0.1408 -0.4804 -0.0717 23551TIP3 OH227226 1.074 9.650 10.141 0.1708 -0.1660 -0.0810 23551TIP3 H127227 1.126 9.584 10.096 1.5305 0.0504 1.1085 23551TIP3 H227228 1.033 9.700 10.070 1.9164 -0.0831 -1.1071 23552TIP3 OH227229 0.900 9.819 4.229 -0.3105 -0.1251 0.1778 23552TIP3 H127230 0.994 9.816 4.214 -0.3611 -0.3790 -0.1132 23552TIP3 H227231 0.888 9.787 4.318 0.0818 2.3564 1.1967 23553TIP3 OH227232 4.071 7.689 8.904 -0.2452 0.1562 0.0446 23553TIP3 H127233 4.149 7.711 8.955 -0.0632 -0.4934 0.0565 23553TIP3 H227234 4.096 7.611 8.854 -1.7999 -1.9856 2.3474 23554TIP3 OH227235 7.735 2.811 2.952 -0.1181 0.1064 -0.2327 23554TIP3 H127236 7.663 2.874 2.947 -1.5525 -0.8017 4.1739 23554TIP3 H227237 7.811 2.863 2.976 -0.8772 0.4691 1.5560 23555TIP3 OH227238 10.595 6.849 9.161 -0.1946 0.0567 -0.1384 23555TIP3 H127239 10.664 6.821 9.101 0.3555 0.4691 0.2930 23555TIP3 H227240 10.545 6.914 9.111 1.2643 1.6426 0.3843 23556TIP3 OH227241 7.185 2.702 12.419 0.4095 0.0089 0.3943 23556TIP3 H127242 7.140 2.631 12.466 1.1119 0.7381 2.2500 23556TIP3 H227243 7.278 2.680 12.427 0.5409 -0.0232 -1.0005 23557TIP3 OH227244 6.707 4.759 13.015 -0.3110 -0.1185 0.2392 23557TIP3 H127245 6.779 4.783 13.074 0.0768 -1.1673 0.2184 23557TIP3 H227246 6.628 4.788 13.061 0.0876 0.5426 0.5200 23558TIP3 OH227247 10.639 1.346 2.702 0.0592 0.2397 0.0940 23558TIP3 H127248 10.672 1.385 2.621 -1.5957 -0.3245 -0.8997 23558TIP3 H227249 10.680 1.259 2.704 -1.4859 -0.5758 -1.2911 23559TIP3 OH227250 9.944 10.918 2.062 -0.5808 0.1595 0.7069 23559TIP3 H127251 10.006 10.914 1.989 -0.9930 -1.1320 0.4038 23559TIP3 H227252 9.904 11.005 2.055 0.9557 0.9023 0.7271 23560TIP3 OH227253 0.189 7.142 12.856 -0.2430 0.2268 -0.1917 23560TIP3 H127254 0.098 7.164 12.878 -0.3617 -0.8801 0.4696 23560TIP3 H227255 0.239 7.220 12.881 -1.1250 1.3117 -1.6375 23561TIP3 OH227256 11.301 8.331 3.915 -0.4293 0.9636 0.5667 23561TIP3 H127257 11.285 8.386 3.992 -1.9434 0.0666 0.9344 23561TIP3 H227258 11.394 8.308 3.922 -0.3721 1.4445 1.7485 23562TIP3 OH227259 5.162 8.421 13.345 0.3846 0.9569 0.2167 23562TIP3 H127260 5.243 8.375 13.368 -0.8614 -1.0375 0.9540 23562TIP3 H227261 5.176 8.511 13.374 2.4209 0.7403 0.0467 23563TIP3 OH227262 0.584 5.858 0.960 -0.1965 0.0949 -0.0904 23563TIP3 H127263 0.619 5.922 0.897 -1.3307 -0.2422 -1.0972 23563TIP3 H227264 0.490 5.860 0.947 -0.2321 -2.2964 -0.6687 23564TIP3 OH227265 10.744 8.367 12.666 0.1503 -0.3427 0.3440 23564TIP3 H127266 10.741 8.442 12.726 1.2746 -0.0607 0.0646 23564TIP3 H227267 10.745 8.407 12.579 4.4452 -0.3967 0.1530 23565TIP3 OH227268 1.569 5.650 13.144 -0.2254 -0.3221 0.5076 23565TIP3 H127269 1.644 5.626 13.091 -0.2583 1.3450 -0.3403 23565TIP3 H227270 1.586 5.609 13.229 0.8897 -1.2045 -0.1136 23566TIP3 OH227271 11.558 10.707 11.281 0.3021 0.3484 -0.0427 23566TIP3 H127272 11.491 10.767 11.312 -0.3103 0.2097 -1.0758 23566TIP3 H227273 11.620 10.762 11.232 1.2653 0.5654 1.3452 23567TIP3 OH227274 11.285 4.534 9.638 0.1395 -0.4901 -0.5777 23567TIP3 H127275 11.322 4.580 9.713 0.0258 2.9752 -2.4095 23567TIP3 H227276 11.191 4.555 9.641 0.3122 0.7434 -2.2507 23568TIP3 OH227277 8.297 1.132 1.574 -0.6931 -0.1859 -0.1767 23568TIP3 H127278 8.294 1.213 1.524 -1.5793 -1.4771 -2.3213 23568TIP3 H227279 8.391 1.112 1.581 -0.5381 0.2377 -0.9463 23569TIP3 OH227280 0.255 6.051 0.387 -0.2753 -0.7366 -0.1340 23569TIP3 H127281 0.225 6.100 0.311 3.0177 -0.7110 -1.5704 23569TIP3 H227282 0.200 5.972 0.387 -0.3688 -0.7501 -2.5810 23570TIP3 OH227283 2.513 8.849 12.456 -0.3002 -0.2731 -0.2365 23570TIP3 H127284 2.556 8.931 12.431 0.3334 -0.3310 0.6338 23570TIP3 H227285 2.583 8.784 12.453 -0.7843 -0.7741 -0.8463 23571TIP3 OH227286 7.967 3.150 0.060 0.3246 0.1200 0.2783 23571TIP3 H127287 7.959 3.245 0.052 -0.8567 0.0343 0.3457 23571TIP3 H227288 7.938 3.116 -0.024 -0.1872 -0.2164 0.5858 23572TIP3 OH227289 2.413 7.650 3.916 0.2816 -0.0384 0.2740 23572TIP3 H127290 2.337 7.701 3.942 0.6630 0.7315 -0.0804 23572TIP3 H227291 2.396 7.561 3.949 -0.4451 0.2899 0.7936 23573TIP3 OH227292 4.222 8.846 13.243 0.0266 -1.0075 -0.4977 23573TIP3 H127293 4.239 8.754 13.223 -0.6150 -0.8126 -2.0588 23573TIP3 H227294 4.132 8.848 13.274 0.2288 -0.9828 0.0862 23574TIP3 OH227295 9.893 5.351 2.426 -0.2790 -0.6048 -0.3719 23574TIP3 H127296 9.933 5.405 2.357 -0.2049 -0.1103 0.0465 23574TIP3 H227297 9.967 5.309 2.469 -0.4230 -2.2319 -1.6373 23575TIP3 OH227298 9.364 7.635 2.487 0.1254 0.3139 0.3724 23575TIP3 H127299 9.279 7.654 2.446 -0.3062 -1.3736 0.4033 23575TIP3 H227300 9.423 7.619 2.413 0.1590 0.4364 0.3718 23576TIP3 OH227301 7.196 11.223 10.281 0.0774 0.0810 -0.5623 23576TIP3 H127302 7.228 11.273 10.356 0.0261 2.0642 -1.8098 23576TIP3 H227303 7.114 11.184 10.312 0.5550 0.0431 0.7117 23577TIP3 OH227304 4.407 9.367 2.124 0.3916 -0.2807 -0.4189 23577TIP3 H127305 4.439 9.449 2.163 0.2049 0.3215 -1.4983 23577TIP3 H227306 4.464 9.299 2.162 0.1104 0.2450 1.0137 23578TIP3 OH227307 8.877 7.054 0.766 -0.4786 -0.5052 -0.7172 23578TIP3 H127308 8.927 6.976 0.740 1.3032 -0.6560 2.5916 23578TIP3 H227309 8.918 7.125 0.717 1.2638 -1.0283 -0.1229 23579TIP3 OH227310 3.175 10.748 2.213 -0.2150 -0.2002 -0.9187 23579TIP3 H127311 3.169 10.659 2.249 1.8875 -0.0468 -0.0304 23579TIP3 H227312 3.217 10.736 2.128 -0.3689 -0.0931 -1.0100 23580TIP3 OH227313 3.803 8.186 4.019 -0.6547 0.4216 -0.0958 23580TIP3 H127314 3.758 8.212 4.099 -0.3359 -1.0112 0.5861 23580TIP3 H227315 3.733 8.168 3.956 -1.1834 -2.5458 1.1813 23581TIP3 OH227316 7.069 8.625 9.074 -0.1892 -0.6263 0.4769 23581TIP3 H127317 7.004 8.681 9.117 0.0576 -1.9516 2.7695 23581TIP3 H227318 7.051 8.634 8.981 -0.5973 2.6882 0.7589 23582TIP3 OH227319 10.161 8.493 0.429 0.0866 1.0564 -0.6307 23582TIP3 H127320 10.116 8.577 0.423 0.6653 1.2662 -3.3441 23582TIP3 H227321 10.254 8.515 0.423 0.4751 0.3932 1.8345 23583TIP3 OH227322 3.952 3.768 12.571 -0.2736 0.5265 0.0055 23583TIP3 H127323 3.934 3.859 12.593 -0.8443 0.8445 -1.6388 23583TIP3 H227324 4.017 3.773 12.500 0.9755 -0.4110 1.0526 23584TIP3 OH227325 8.293 1.664 4.389 0.5657 -0.0880 0.2479 23584TIP3 H127326 8.359 1.625 4.447 0.9762 -0.0977 -0.2153 23584TIP3 H227327 8.218 1.681 4.445 0.4579 -1.3352 0.5122 23585TIP3 OH227328 2.895 5.084 1.889 0.0336 -0.5324 0.0852 23585TIP3 H127329 2.870 5.113 1.801 0.5934 -1.7882 -0.4983 23585TIP3 H227330 2.961 5.017 1.875 0.8902 -0.0311 1.5080 23586TIP3 OH227331 11.035 8.875 1.195 0.9097 -0.2404 0.4163 23586TIP3 H127332 11.080 8.802 1.153 1.4845 0.9892 -1.2004 23586TIP3 H227333 10.976 8.909 1.128 -1.0863 -0.6096 1.8802 23587TIP3 OH227334 3.114 1.741 9.751 0.6436 -0.6330 -0.5670 23587TIP3 H127335 3.168 1.716 9.826 0.9073 0.2097 -0.4573 23587TIP3 H227336 3.169 1.802 9.702 0.1194 -0.4561 -0.9405 23588TIP3 OH227337 1.334 11.504 12.332 0.0735 0.5377 0.6339 23588TIP3 H127338 1.272 11.573 12.310 0.2339 0.4085 -0.2887 23588TIP3 H227339 1.388 11.495 12.253 0.9808 0.3480 1.2565 23589TIP3 OH227340 10.470 11.548 8.726 0.2605 -0.1216 -0.0254 23589TIP3 H127341 10.432 11.531 8.640 0.7898 1.7086 -0.6632 23589TIP3 H227342 10.457 11.642 8.740 0.4749 -0.3190 1.7639 23590TIP3 OH227343 6.285 7.663 12.225 -0.0434 -0.1022 0.2548 23590TIP3 H127344 6.377 7.659 12.199 0.0961 -1.0898 0.8416 23590TIP3 H227345 6.238 7.690 12.146 0.7367 0.2933 -0.0793 23591TIP3 OH227346 7.237 6.800 0.982 0.2432 0.4352 0.5671 23591TIP3 H127347 7.233 6.756 1.066 -0.3607 -2.7165 -0.9465 23591TIP3 H227348 7.146 6.803 0.951 0.7256 -1.5539 -1.3142 23592TIP3 OH227349 8.281 6.955 4.566 -0.5037 0.8961 -0.3912 23592TIP3 H127350 8.346 6.886 4.562 0.0268 1.4531 -3.1760 23592TIP3 H227351 8.328 7.035 4.543 -1.6303 1.7707 0.2047 23593TIP3 OH227352 2.182 3.731 12.924 0.4024 0.2104 0.0444 23593TIP3 H127353 2.230 3.753 12.844 0.4536 0.0749 0.0385 23593TIP3 H227354 2.197 3.637 12.936 1.5045 0.4844 0.9551 23594TIP3 OH227355 2.722 9.673 9.757 -0.2297 -0.0007 0.0883 23594TIP3 H127356 2.732 9.763 9.729 1.0185 -0.2415 -0.2676 23594TIP3 H227357 2.725 9.677 9.853 -0.8900 0.4062 0.0967 23595TIP3 OH227358 9.030 1.405 1.017 -0.6152 0.4008 -0.5298 23595TIP3 H127359 8.955 1.463 1.006 -0.7933 0.1197 -0.8045 23595TIP3 H227360 9.001 1.339 1.080 -1.0974 -0.5441 -1.7198 23596TIP3 OH227361 3.027 9.314 13.325 -0.6637 -0.0741 0.2646 23596TIP3 H127362 2.999 9.237 13.275 -0.1280 0.3038 -0.6309 23596TIP3 H227363 3.059 9.278 13.408 -0.9076 -0.7703 0.0655 23597TIP3 OH227364 1.812 10.063 8.707 0.0240 -0.4134 -0.3130 23597TIP3 H127365 1.794 10.110 8.789 -1.4069 -1.6017 0.0937 23597TIP3 H227366 1.875 10.119 8.661 0.7442 0.3710 1.5094 23598TIP3 OH227367 3.950 4.126 0.827 0.5971 -0.2014 0.4379 23598TIP3 H127368 3.949 4.032 0.845 3.3336 -0.0497 1.9302 23598TIP3 H227369 3.885 4.163 0.886 0.0402 -1.0652 0.3828 23599TIP3 OH227370 8.557 8.954 1.316 -0.2181 -0.3967 0.4956 23599TIP3 H127371 8.629 9.014 1.299 0.0415 -0.7435 0.3583 23599TIP3 H227372 8.486 9.010 1.348 -0.6767 0.2767 -1.5289 23600TIP3 OH227373 4.849 5.768 10.133 -0.5194 -0.6295 -0.6829 23600TIP3 H127374 4.878 5.682 10.102 -2.3011 -0.9123 -1.7421 23600TIP3 H227375 4.846 5.822 10.054 1.7741 0.8453 0.1418 23601TIP3 OH227376 8.634 6.657 4.279 0.4099 0.4177 -0.7854 23601TIP3 H127377 8.672 6.620 4.199 1.0797 0.2218 -0.3816 23601TIP3 H227378 8.561 6.599 4.301 2.4324 -1.7056 0.7575 23602TIP3 OH227379 3.248 4.334 2.849 0.8046 0.2336 -0.4576 23602TIP3 H127380 3.249 4.350 2.754 -1.8531 -0.7431 -0.7310 23602TIP3 H227381 3.155 4.335 2.872 1.2324 -2.0037 1.6921 23603TIP3 OH227382 5.241 6.329 4.057 0.3157 0.5126 -0.2875 23603TIP3 H127383 5.253 6.416 4.018 0.1418 -0.0405 -1.6128 23603TIP3 H227384 5.328 6.291 4.059 0.7736 1.4622 2.2508 23604TIP3 OH227385 9.730 4.891 0.270 -0.3913 0.8906 0.1801 23604TIP3 H127386 9.678 4.851 0.200 -1.5852 0.7633 1.1093 23604TIP3 H227387 9.728 4.985 0.250 -2.0489 1.0314 0.8633 23605TIP3 OH227388 3.660 4.817 1.811 0.2235 0.1295 -0.0193 23605TIP3 H127389 3.624 4.877 1.877 -1.2730 -1.2350 0.4583 23605TIP3 H227390 3.689 4.875 1.740 -2.6376 1.4099 -0.2943 23606TIP3 OH227391 0.130 7.763 3.024 -0.1368 0.1916 0.4294 23606TIP3 H127392 0.152 7.808 3.105 1.4757 1.3008 -0.5711 23606TIP3 H227393 0.178 7.680 3.028 0.2381 0.4108 0.4397 23607TIP3 OH227394 4.340 2.020 13.047 -0.0111 -0.6199 -0.2843 23607TIP3 H127395 4.349 2.106 13.088 -2.8416 -0.0227 -0.7253 23607TIP3 H227396 4.415 2.014 12.988 -0.0933 1.8699 -0.7566 23608TIP3 OH227397 4.098 7.432 10.507 -0.2212 -0.3766 0.4125 23608TIP3 H127398 4.087 7.500 10.440 0.2071 1.7514 2.3712 23608TIP3 H227399 4.148 7.363 10.463 -0.9627 0.3974 -1.7658 23609TIP3 OH227400 2.303 7.630 0.422 0.1727 -0.3049 0.3888 23609TIP3 H127401 2.209 7.644 0.433 -0.5198 -2.6836 -1.6274 23609TIP3 H227402 2.317 7.634 0.327 2.3014 0.7514 0.6795 23610TIP3 OH227403 2.616 8.663 10.184 -0.0820 0.3733 0.1123 23610TIP3 H127404 2.635 8.613 10.105 -0.1562 2.8036 -1.5439 23610TIP3 H227405 2.685 8.730 10.187 -0.2468 0.5302 1.9834 23611TIP3 OH227406 0.950 5.252 4.175 0.2988 0.2810 -0.2528 23611TIP3 H127407 0.891 5.180 4.153 -1.4739 1.3846 0.6859 23611TIP3 H227408 0.892 5.327 4.189 2.1478 2.2286 -2.3130 23612TIP3 OH227409 11.245 8.968 3.491 0.1907 -0.1371 -0.2436 23612TIP3 H127410 11.289 9.032 3.546 -0.0692 -0.8669 0.8556 23612TIP3 H227411 11.315 8.924 3.444 0.7310 -1.4376 1.6419 23613TIP3 OH227412 8.213 9.894 11.267 -0.8330 -0.4479 0.2405 23613TIP3 H127413 8.297 9.938 11.257 -2.0703 1.5413 -2.6607 23613TIP3 H227414 8.235 9.801 11.276 1.6677 0.0967 0.4757 23614TIP3 OH227415 8.869 8.059 12.059 0.6049 -0.4234 0.2269 23614TIP3 H127416 8.776 8.051 12.038 0.6126 1.5061 -0.7731 23614TIP3 H227417 8.908 7.978 12.027 -0.3590 -0.1693 -1.7477 23615TIP3 OH227418 11.303 0.062 0.846 0.6163 0.2203 0.1207 23615TIP3 H127419 11.304 0.149 0.805 -0.0973 0.5567 0.7953 23615TIP3 H227420 11.362 0.010 0.792 -1.0914 0.3302 -1.9918 23616TIP3 OH227421 3.285 10.063 11.711 -0.0878 -0.1071 -0.5272 23616TIP3 H127422 3.354 10.127 11.730 -1.3224 1.1968 -0.2774 23616TIP3 H227423 3.332 9.984 11.683 1.8025 -0.9516 4.0879 23617TIP3 OH227424 5.694 0.446 1.336 -0.0129 0.4276 -0.2006 23617TIP3 H127425 5.787 0.453 1.354 0.4314 -1.4268 -1.4807 23617TIP3 H227426 5.688 0.438 1.240 -1.5005 0.7546 -0.1675 23618TIP3 OH227427 9.683 9.358 4.025 -0.0828 0.2775 0.7245 23618TIP3 H127428 9.669 9.314 4.109 -0.4509 0.2522 0.6499 23618TIP3 H227429 9.596 9.363 3.985 0.3085 -1.1952 -0.3997 23619TIP3 OH227430 1.145 11.167 10.065 -0.7369 -0.3211 0.3451 23619TIP3 H127431 1.231 11.132 10.040 -0.1517 2.2398 -1.7018 23619TIP3 H227432 1.155 11.262 10.059 -3.6249 0.0863 0.3875 23620TIP3 OH227433 11.548 10.672 13.002 -0.0279 -0.1767 -0.8104 23620TIP3 H127434 11.622 10.619 12.972 -0.8745 -0.7827 -1.9299 23620TIP3 H227435 11.581 10.721 13.077 1.2604 -1.0491 -0.7879 23621TIP3 OH227436 6.366 9.000 1.768 0.0872 -0.3045 -0.0991 23621TIP3 H127437 6.278 9.038 1.775 0.2630 -0.1735 2.4787 23621TIP3 H227438 6.424 9.074 1.786 0.7832 -0.3152 -2.1337 23622TIP3 OH227439 10.131 9.428 12.397 -0.4331 -0.2879 -0.2821 23622TIP3 H127440 10.101 9.457 12.484 2.0513 -0.3721 0.7013 23622TIP3 H227441 10.102 9.497 12.338 -0.0771 1.0305 1.0199 23623TIP3 OH227442 9.889 10.413 12.479 -0.3094 -0.3013 -0.0017 23623TIP3 H127443 9.806 10.368 12.460 -1.1711 1.3477 -0.3483 23623TIP3 H227444 9.883 10.495 12.430 2.1129 -0.7014 -1.0644 23624TIP3 OH227445 0.572 1.875 0.160 0.2490 -0.3685 0.5849 23624TIP3 H127446 0.667 1.871 0.171 0.1625 -0.0213 1.5986 23624TIP3 H227447 0.539 1.801 0.210 -0.0398 -0.2363 0.5928 23625TIP3 OH227448 9.535 3.829 2.182 -0.1431 -0.0805 0.6445 23625TIP3 H127449 9.608 3.806 2.240 -0.0961 -1.9975 -0.0960 23625TIP3 H227450 9.535 3.760 2.116 -1.0922 1.2549 -0.8191 23626TIP3 OH227451 9.714 6.223 10.439 -0.7037 -0.5492 -0.6121 23626TIP3 H127452 9.688 6.265 10.520 -0.5326 -1.6471 0.0281 23626TIP3 H227453 9.766 6.289 10.393 -0.8493 0.0946 0.1412 23627TIP3 OH227454 10.041 10.600 11.336 -0.1523 -0.0406 0.0064 23627TIP3 H127455 9.968 10.648 11.296 -1.6210 -1.6483 0.6446 23627TIP3 H227456 10.059 10.649 11.417 -0.7997 0.1463 0.0445 23628TIP3 OH227457 9.297 10.670 9.222 -0.4945 0.7779 -0.0423 23628TIP3 H127458 9.338 10.668 9.308 -1.9590 1.4285 0.7017 23628TIP3 H227459 9.370 10.658 9.161 0.6716 1.0069 1.2503 23629TIP3 OH227460 7.166 2.887 10.923 -0.8253 -0.5703 0.5783 23629TIP3 H127461 7.217 2.968 10.913 -2.0916 0.2969 0.8378 23629TIP3 H227462 7.230 2.817 10.913 0.1602 0.4446 -0.5581 23630TIP3 OH227463 0.928 3.791 5.074 -0.2669 -0.2879 -0.0136 23630TIP3 H127464 0.928 3.754 4.986 -0.7543 -1.7557 0.5773 23630TIP3 H227465 1.020 3.809 5.093 -0.2675 1.4489 -1.3519 23631TIP3 OH227466 0.324 9.099 0.358 0.1076 0.5909 -0.2362 23631TIP3 H127467 0.391 9.035 0.337 -0.8224 -0.1012 -1.1987 23631TIP3 H227468 0.344 9.174 0.302 1.4101 1.3354 1.1505 23632TIP3 OH227469 10.464 11.417 9.889 -0.1495 0.0553 -0.1059 23632TIP3 H127470 10.507 11.354 9.832 0.1771 -0.8299 1.0659 23632TIP3 H227471 10.529 11.437 9.957 -0.9974 -0.0312 0.7656 23633TIP3 OH227472 9.229 6.119 10.136 0.3627 0.0427 -0.2258 23633TIP3 H127473 9.149 6.141 10.089 -0.2053 -2.1051 -0.3684 23633TIP3 H227474 9.215 6.155 10.224 -0.5355 0.1947 -0.4179 23634TIP3 OH227475 3.797 6.373 9.276 0.3036 0.1941 0.0354 23634TIP3 H127476 3.810 6.464 9.250 -0.8563 -0.3017 -2.6499 23634TIP3 H227477 3.884 6.334 9.275 0.7252 1.0995 0.5518 23635TIP3 OH227478 3.417 11.021 9.672 0.3805 0.3541 0.2297 23635TIP3 H127479 3.445 11.087 9.608 -1.1710 -1.0094 -1.9808 23635TIP3 H227480 3.336 11.055 9.709 0.7404 0.6676 0.7472 23636TIP3 OH227481 8.130 8.685 3.150 0.3447 -1.2189 0.1675 23636TIP3 H127482 8.114 8.683 3.056 -1.3384 -2.8914 0.4177 23636TIP3 H227483 8.091 8.767 3.180 -0.8707 -1.5803 -0.3628 23637TIP3 OH227484 0.313 7.649 9.353 -0.0824 -0.2134 -0.1114 23637TIP3 H127485 0.284 7.595 9.426 0.5220 0.3129 0.5295 23637TIP3 H227486 0.389 7.696 9.386 0.4421 -0.2504 -1.2054 23638TIP3 OH227487 2.064 5.270 10.160 0.2352 -0.0737 0.0279 23638TIP3 H127488 2.147 5.237 10.195 0.0793 -0.8473 -0.3198 23638TIP3 H227489 2.058 5.359 10.195 2.1966 0.7726 -1.5712 23639TIP3 OH227490 10.976 7.672 10.318 -0.1424 -0.2393 0.2896 23639TIP3 H127491 10.995 7.745 10.259 -3.2640 0.2551 -0.2775 23639TIP3 H227492 10.884 7.686 10.344 -0.4170 -3.2173 1.2594 23640TIP3 OH227493 11.194 5.035 11.099 0.1597 0.3245 -0.4971 23640TIP3 H127494 11.243 5.022 11.181 1.0904 1.4641 -0.8517 23640TIP3 H227495 11.227 4.966 11.041 1.1265 0.8681 -0.6206 23641TIP3 OH227496 10.443 1.187 1.570 0.7710 -0.0696 -0.0332 23641TIP3 H127497 10.407 1.144 1.648 1.9597 -0.3066 0.4064 23641TIP3 H227498 10.409 1.277 1.575 0.2257 -0.2913 0.3523 23642TIP3 OH227499 0.664 4.711 3.263 0.5461 0.0085 0.4379 23642TIP3 H127500 0.654 4.648 3.192 -2.0570 0.7341 0.0607 23642TIP3 H227501 0.669 4.796 3.219 1.1267 0.2910 1.0443 23643TIP3 OH227502 6.740 10.767 8.978 0.0954 0.5690 0.1556 23643TIP3 H127503 6.653 10.801 8.999 0.2500 0.5136 0.9064 23643TIP3 H227504 6.753 10.790 8.886 -1.3355 -0.7688 -0.4182 23644TIP3 OH227505 10.622 0.915 0.396 0.0350 -0.2693 -0.4723 23644TIP3 H127506 10.571 0.856 0.452 -0.9581 0.7697 -0.2363 23644TIP3 H227507 10.619 0.874 0.310 0.0577 -0.9829 -0.1373 23645TIP3 OH227508 6.485 2.072 11.345 0.1188 -0.2670 0.1676 23645TIP3 H127509 6.556 2.073 11.280 -2.1400 -1.5808 -2.5504 23645TIP3 H227510 6.461 1.980 11.352 -0.7266 0.0432 1.7347 23646TIP3 OH227511 11.037 6.499 1.052 0.5639 0.6396 0.4090 23646TIP3 H127512 11.028 6.488 1.147 -0.3856 0.1457 0.2777 23646TIP3 H227513 10.963 6.556 1.029 -1.2329 -1.8661 -0.4615 23647TIP3 OH227514 3.141 5.443 2.708 -0.1723 -1.0117 0.0493 23647TIP3 H127515 3.081 5.405 2.644 -1.5128 2.1862 -0.7682 23647TIP3 H227516 3.223 5.456 2.660 0.2558 -2.5577 0.2983 23648TIP3 OH227517 7.451 8.749 9.017 0.3037 -0.1007 -0.0042 23648TIP3 H127518 7.393 8.674 9.028 -1.2027 1.0435 0.1002 23648TIP3 H227519 7.404 8.808 8.958 0.1753 2.0005 2.0462 23649TIP3 OH227520 9.603 10.656 13.412 -0.7059 0.6370 -0.4880 23649TIP3 H127521 9.566 10.744 13.413 1.2326 1.5326 -1.2146 23649TIP3 H227522 9.651 10.651 13.329 1.1943 -0.2019 0.5937 23650TIP3 OH227523 5.923 8.633 10.859 -0.1559 0.1939 -0.0931 23650TIP3 H127524 5.961 8.709 10.815 -0.0207 0.5092 0.5513 23650TIP3 H227525 5.849 8.668 10.908 -0.5656 -0.2251 -0.3979 23651TIP3 OH227526 2.468 7.761 3.636 -0.0546 -1.2507 -0.1372 23651TIP3 H127527 2.391 7.807 3.602 0.4032 -0.5354 -0.2392 23651TIP3 H227528 2.463 7.772 3.731 1.1453 0.8728 -0.2563 23652TIP3 OH227529 10.021 3.555 10.384 0.0614 -0.1506 0.2459 23652TIP3 H127530 9.945 3.586 10.433 0.2639 -0.5547 0.8213 23652TIP3 H227531 10.069 3.635 10.361 0.6178 -0.0246 1.7769 23653TIP3 OH227532 5.815 0.526 12.310 0.3005 -0.4869 0.4613 23653TIP3 H127533 5.799 0.444 12.264 -1.1352 0.1968 -0.3319 23653TIP3 H227534 5.766 0.592 12.260 0.2070 0.6005 1.9091 23654TIP3 OH227535 1.487 9.335 1.045 0.5109 -0.2430 0.8246 23654TIP3 H127536 1.567 9.375 1.011 0.2984 0.0340 0.6460 23654TIP3 H227537 1.507 9.316 1.137 1.3354 -1.6617 0.3860 23655TIP3 OH227538 9.157 3.486 1.337 0.4203 0.7381 -0.0451 23655TIP3 H127539 9.209 3.442 1.404 0.4981 1.2348 0.2240 23655TIP3 H227540 9.156 3.578 1.364 -2.3355 0.4520 1.1115 23656TIP3 OH227541 1.591 9.370 9.767 -0.2708 -0.0443 0.0414 23656TIP3 H127542 1.580 9.402 9.857 -0.9239 -0.6363 0.1815 23656TIP3 H227543 1.658 9.303 9.773 1.3498 1.4678 -0.3079 23657TIP3 OH227544 3.583 7.113 12.252 -0.7068 -0.2892 0.3530 23657TIP3 H127545 3.513 7.073 12.305 0.2215 -1.6760 0.5884 23657TIP3 H227546 3.575 7.070 12.167 0.4572 -1.2013 0.6818 23658TIP3 OH227547 3.839 1.997 13.545 -0.2724 0.3762 -0.4778 23658TIP3 H127548 3.835 1.932 13.616 1.0411 0.2696 -0.4852 23658TIP3 H227549 3.910 1.966 13.489 -2.2624 -0.3987 -2.7234 23659TIP3 OH227550 0.968 11.294 4.201 -0.0408 0.6201 0.1486 23659TIP3 H127551 1.035 11.243 4.247 -0.7662 -0.6236 -0.1202 23659TIP3 H227552 0.890 11.240 4.207 -0.2577 0.6025 -2.2210 23660TIP3 OH227553 7.439 9.088 1.389 0.1289 0.9429 0.5850 23660TIP3 H127554 7.488 9.018 1.346 -0.2584 0.0683 1.5248 23660TIP3 H227555 7.368 9.109 1.329 1.1215 1.6151 -0.3953 23661TIP3 OH227556 9.816 6.219 3.399 -0.2851 -0.5909 0.2538 23661TIP3 H127557 9.760 6.274 3.455 -0.8750 -0.2349 -0.6590 23661TIP3 H227558 9.893 6.202 3.452 -0.6738 0.0307 1.0499 23662TIP3 OH227559 8.964 9.465 1.107 0.2427 0.1523 0.3188 23662TIP3 H127560 8.875 9.432 1.094 0.5903 -0.6946 -0.0002 23662TIP3 H227561 9.004 9.458 1.020 1.0124 -0.6931 0.7201 23663TIP3 OH227562 11.341 4.601 3.833 -0.2182 0.2168 0.1151 23663TIP3 H127563 11.315 4.516 3.870 0.3140 0.2738 0.6260 23663TIP3 H227564 11.290 4.665 3.882 -0.2134 0.2312 0.1007 23664TIP3 OH227565 5.451 7.646 10.278 -0.2042 0.0113 0.3711 23664TIP3 H127566 5.454 7.569 10.336 -0.5383 -0.8595 -0.7347 23664TIP3 H227567 5.475 7.612 10.192 -1.2677 0.9568 -0.3269 23665TIP3 OH227568 0.809 7.967 0.748 -0.3938 0.3733 -0.0850 23665TIP3 H127569 0.825 8.006 0.662 -1.8922 1.3276 0.0406 23665TIP3 H227570 0.781 8.040 0.803 -2.5328 -0.6926 0.3517 23666TIP3 OH227571 0.255 9.126 9.557 0.1369 -0.0552 1.1772 23666TIP3 H127572 0.290 9.102 9.643 1.9520 -0.1218 0.4460 23666TIP3 H227573 0.260 9.046 9.506 -0.4122 0.1301 0.8303 23667TIP3 OH227574 4.945 0.565 9.088 -0.4088 0.0548 0.4625 23667TIP3 H127575 4.876 0.623 9.056 -0.7444 0.6801 2.2269 23667TIP3 H227576 4.980 0.609 9.165 0.4851 -1.2851 0.8652 23668TIP3 OH227577 0.157 10.270 12.940 -0.1200 1.0666 0.2499 23668TIP3 H127578 0.223 10.234 12.881 1.3788 2.4808 0.9888 23668TIP3 H227579 0.140 10.199 13.003 -2.3590 -0.7842 -2.1987 23669TIP3 OH227580 10.453 11.347 10.356 0.7433 0.7379 -0.3314 23669TIP3 H127581 10.382 11.341 10.419 -0.4727 -0.0301 -1.6988 23669TIP3 H227582 10.531 11.316 10.403 0.1325 1.3230 1.1061 23670TIP3 OH227583 1.306 7.023 11.002 0.2633 -0.0978 0.1725 23670TIP3 H127584 1.355 6.941 11.007 -0.6577 -0.7941 -1.5954 23670TIP3 H227585 1.374 7.091 11.003 1.2572 -1.0110 -1.3366 23671TIP3 OH227586 3.103 8.082 10.630 -0.1480 -0.3435 -0.6311 23671TIP3 H127587 3.156 8.120 10.699 2.0163 -1.6216 -1.5090 23671TIP3 H227588 3.013 8.090 10.662 0.7074 -0.1335 1.9298 23672TIP3 OH227589 2.546 3.452 4.702 -0.8681 0.7483 -0.2998 23672TIP3 H127590 2.546 3.542 4.671 -1.8074 1.0479 0.5249 23672TIP3 H227591 2.485 3.452 4.777 2.4009 0.4305 2.6224 23673TIP3 OH227592 2.479 6.717 5.141 -0.3049 -0.3112 0.6821 23673TIP3 H127593 2.414 6.726 5.210 0.9250 -1.1248 2.0091 23673TIP3 H227594 2.481 6.803 5.099 -1.0113 0.2466 1.7350 23674TIP3 OH227595 6.289 4.273 11.296 0.0694 -0.1201 -0.0992 23674TIP3 H127596 6.248 4.330 11.361 0.3233 0.7471 -0.6744 23674TIP3 H227597 6.222 4.260 11.229 -0.6876 -2.1728 0.9713 23675TIP3 OH227598 7.718 2.513 10.928 -0.3718 -0.1317 0.1051 23675TIP3 H127599 7.636 2.500 10.882 -0.2014 1.2879 -0.6384 23675TIP3 H227600 7.776 2.553 10.864 0.6460 -0.3609 0.8540 23676TIP3 OH227601 1.842 2.948 0.625 -0.1543 -0.4120 0.1047 23676TIP3 H127602 1.775 2.924 0.561 -0.2420 4.1151 -1.8283 23676TIP3 H227603 1.924 2.943 0.577 0.3090 -0.8512 0.9149 23677TIP3 OH227604 0.796 2.042 3.909 -0.2304 -0.2716 0.2273 23677TIP3 H127605 0.715 1.990 3.907 0.1518 -0.9551 1.5290 23677TIP3 H227606 0.770 2.124 3.950 -0.3574 -0.3194 0.2461 23678TIP3 OH227607 4.998 0.552 1.358 -0.0937 -0.3791 0.0948 23678TIP3 H127608 5.005 0.479 1.419 -1.2099 0.4747 1.2872 23678TIP3 H227609 5.056 0.620 1.394 -0.3234 -0.0743 -0.1035 23679TIP3 OH227610 2.904 8.225 3.580 0.3525 0.1949 0.7196 23679TIP3 H127611 2.849 8.166 3.528 1.0650 0.3943 -0.2954 23679TIP3 H227612 2.883 8.204 3.671 -2.5232 1.3493 0.4082 23680TIP3 OH227613 8.846 10.090 12.055 0.2350 0.1462 -0.2825 23680TIP3 H127614 8.782 10.156 12.030 -0.7680 -0.9858 -0.7938 23680TIP3 H227615 8.808 10.007 12.026 1.8986 -0.5752 -0.5362 23681TIP3 OH227616 6.877 9.175 11.894 -0.6682 0.4701 -0.1044 23681TIP3 H127617 6.794 9.201 11.855 0.4817 0.7449 -2.5542 23681TIP3 H227618 6.855 9.101 11.951 -2.3410 -0.8006 -2.2427 23682TIP3 OH227619 9.053 3.976 1.891 0.0713 -0.4010 -0.3363 23682TIP3 H127620 9.145 4.002 1.889 -0.1085 0.2459 -0.4249 23682TIP3 H227621 9.028 3.972 1.799 0.0628 -0.7557 -0.3169 23683TIP3 OH227622 2.804 10.668 13.587 -0.2950 -0.7430 -0.4205 23683TIP3 H127623 2.762 10.586 13.561 -1.4172 0.3545 -2.3742 23683TIP3 H227624 2.877 10.641 13.642 0.8197 -3.2529 -2.8389 23684TIP3 OH227625 9.892 2.318 10.811 0.2026 0.3523 -0.6765 23684TIP3 H127626 9.874 2.412 10.814 0.4823 0.4037 1.6603 23684TIP3 H227627 9.809 2.277 10.833 1.0244 0.3496 3.2858 23685TIP3 OH227628 4.623 9.544 3.940 0.3256 -0.3844 -0.3554 23685TIP3 H127629 4.600 9.468 3.886 0.6715 -0.1646 -0.8135 23685TIP3 H227630 4.717 9.554 3.928 0.0339 1.1616 -1.6537 23686TIP3 OH227631 7.866 8.930 3.522 -0.2606 -0.3675 0.2342 23686TIP3 H127632 7.884 8.964 3.610 -1.8216 1.4224 -0.0656 23686TIP3 H227633 7.786 8.878 3.532 0.5202 -1.6239 0.1512 23687TIP3 OH227634 2.652 10.213 2.442 0.5998 0.1777 0.1217 23687TIP3 H127635 2.706 10.195 2.365 -1.1546 -0.5526 -0.9827 23687TIP3 H227636 2.656 10.309 2.451 2.5322 0.1139 0.4651 23688TIP3 OH227637 3.084 6.900 12.624 -0.2801 0.0292 0.0805 23688TIP3 H127638 3.016 6.894 12.691 0.3071 1.0870 0.8114 23688TIP3 H227639 3.165 6.912 12.674 0.4918 -1.4933 -0.7683 23689TIP3 OH227640 2.128 1.518 4.146 -0.3419 -0.2885 -0.2073 23689TIP3 H127641 2.126 1.606 4.108 -2.2655 0.0768 0.5951 23689TIP3 H227642 2.186 1.526 4.222 -1.5987 0.7240 0.7049 23690TIP3 OH227643 7.286 6.996 9.749 -0.2930 -0.1130 -0.2283 23690TIP3 H127644 7.283 7.051 9.828 -1.5889 1.7199 -1.4616 23690TIP3 H227645 7.196 6.964 9.739 -0.1388 -0.3545 -0.9110 23691TIP3 OH227646 11.308 3.147 11.185 0.6146 0.4811 -0.2882 23691TIP3 H127647 11.234 3.128 11.127 -1.0864 -1.5488 2.3307 23691TIP3 H227648 11.281 3.222 11.237 -0.3206 -1.0881 1.6190 23692TIP3 OH227649 9.627 8.158 10.661 0.4586 0.1485 0.0677 23692TIP3 H127650 9.579 8.240 10.674 1.0757 0.5952 -0.3932 23692TIP3 H227651 9.675 8.145 10.743 -1.6914 -1.1900 1.2129 23693TIP3 OH227652 8.813 3.241 2.019 -0.0016 -0.2489 0.1380 23693TIP3 H127653 8.861 3.295 2.082 0.3300 0.1378 -0.4402 23693TIP3 H227654 8.740 3.205 2.069 -0.2579 0.7734 0.5284 23694TIP3 OH227655 9.214 1.173 3.651 0.4972 0.1691 -0.1340 23694TIP3 H127656 9.248 1.250 3.698 2.1326 -0.3022 -0.4813 23694TIP3 H227657 9.283 1.108 3.659 -0.0051 -0.5826 -1.5740 23695TIP3 OH227658 0.712 1.315 0.097 -0.0109 -0.3501 -0.3963 23695TIP3 H127659 0.791 1.261 0.102 1.2388 1.4796 1.5167 23695TIP3 H227660 0.640 1.253 0.105 1.2670 -1.9346 -0.5976 23696TIP3 OH227661 0.435 1.984 10.184 -0.0415 -0.5385 0.9181 23696TIP3 H127662 0.428 1.939 10.100 -0.1333 0.9732 0.0843 23696TIP3 H227663 0.484 1.924 10.240 -0.4537 -1.8003 -0.0387 23697TIP3 OH227664 1.566 10.810 0.776 0.0425 -0.2847 -0.0935 23697TIP3 H127665 1.514 10.782 0.701 -2.3188 2.6148 0.3202 23697TIP3 H227666 1.521 10.773 0.852 1.8101 -2.2972 0.0704 23698TIP3 OH227667 7.421 9.907 12.040 -0.0502 -0.4213 -0.2088 23698TIP3 H127668 7.368 9.890 12.119 -0.5540 -1.7537 -0.7983 23698TIP3 H227669 7.370 9.868 11.969 0.4491 0.6878 -1.1879 23699TIP3 OH227670 11.095 1.331 11.653 -0.3400 0.3970 0.5672 23699TIP3 H127671 11.050 1.339 11.738 -0.8660 0.4185 0.2903 23699TIP3 H227672 11.099 1.237 11.637 0.3573 0.3630 0.9296 23700TIP3 OH227673 0.991 4.304 12.232 0.1961 -0.6132 -0.5623 23700TIP3 H127674 0.918 4.295 12.170 -0.7181 2.0052 0.0067 23700TIP3 H227675 1.059 4.350 12.183 -0.4115 1.1887 0.2121 23701TIP3 OH227676 9.224 3.095 0.704 -0.1839 0.0575 1.1032 23701TIP3 H127677 9.160 3.050 0.759 -0.1616 -0.0255 1.0607 23701TIP3 H227678 9.301 3.106 0.760 0.1438 -0.7687 0.8304 23702TIP3 OH227679 2.384 8.368 11.304 -0.4728 0.1996 0.2644 23702TIP3 H127680 2.297 8.328 11.311 0.2154 -1.4650 -0.2600 23702TIP3 H227681 2.436 8.304 11.256 1.0956 1.0974 0.6982 23703TIP3 OH227682 2.532 9.837 10.901 -0.2205 0.0952 -0.1572 23703TIP3 H127683 2.625 9.835 10.923 -0.0128 0.0597 -0.9921 23703TIP3 H227684 2.526 9.785 10.820 -0.7065 1.4193 -1.0009 23704TIP3 OH227685 0.985 6.295 12.583 0.3152 0.4809 0.3167 23704TIP3 H127686 0.973 6.218 12.528 2.0392 1.1519 -1.0948 23704TIP3 H227687 0.930 6.279 12.659 -3.2462 0.0760 -2.1257 23705TIP3 OH227688 2.801 0.374 0.108 0.4670 -0.1071 0.6582 23705TIP3 H127689 2.712 0.399 0.083 -0.3892 -1.5971 2.0043 23705TIP3 H227690 2.789 0.326 0.190 2.6080 0.3575 1.2963 23706TIP3 OH227691 4.912 6.682 4.334 -0.1326 0.2492 0.2405 23706TIP3 H127692 4.827 6.646 4.358 -1.7022 1.4274 -2.8948 23706TIP3 H227693 4.975 6.613 4.355 -1.8127 -0.7122 2.5468 23707TIP3 OH227694 10.831 9.067 0.097 0.7734 0.0533 -0.3885 23707TIP3 H127695 10.776 9.083 0.020 -0.2828 -2.4377 -0.2524 23707TIP3 H227696 10.808 8.978 0.125 2.4804 0.1848 1.7110 23708TIP3 OH227697 5.886 7.606 11.117 0.3771 0.0550 0.2154 23708TIP3 H127698 5.969 7.566 11.141 -0.0618 -1.7847 -1.0615 23708TIP3 H227699 5.828 7.588 11.192 0.4112 -1.0690 -0.0074 23709TIP3 OH227700 2.512 5.088 0.565 -0.7352 0.8067 0.0894 23709TIP3 H127701 2.579 5.127 0.510 -1.3842 -0.1141 -1.4184 23709TIP3 H227702 2.475 5.162 0.614 -0.2813 1.6978 -0.8785 23710TIP3 OH227703 2.241 4.659 3.738 0.4622 0.4656 0.6217 23710TIP3 H127704 2.260 4.565 3.735 0.6994 0.5384 -1.0913 23710TIP3 H227705 2.327 4.700 3.751 1.4000 0.6553 -4.4037 23711TIP3 OH227706 4.184 2.882 1.787 0.3513 0.3820 -0.0633 23711TIP3 H127707 4.248 2.818 1.757 1.5021 0.6983 1.5705 23711TIP3 H227708 4.222 2.967 1.764 0.7781 0.5863 1.2788 23712TIP3 OH227709 5.654 6.994 1.664 -0.2469 -0.1110 0.2671 23712TIP3 H127710 5.725 7.027 1.610 -0.2574 0.8283 0.8016 23712TIP3 H227711 5.697 6.944 1.733 0.2798 3.1233 2.5561 23713TIP3 OH227712 3.572 4.200 11.940 0.2589 0.1510 -0.3395 23713TIP3 H127713 3.617 4.150 12.008 -0.0556 -0.0793 -0.2989 23713TIP3 H227714 3.496 4.146 11.917 0.7337 -0.1083 -1.3710 23714TIP3 OH227715 2.004 6.388 13.066 0.1752 0.8751 -0.5821 23714TIP3 H127716 1.989 6.299 13.097 1.5745 0.8777 0.1687 23714TIP3 H227717 1.946 6.442 13.119 -1.2510 0.3789 -1.5578 23715TIP3 OH227718 0.313 4.956 12.563 0.1853 -0.1407 -0.4743 23715TIP3 H127719 0.346 4.999 12.484 0.8365 0.9745 0.3835 23715TIP3 H227720 0.222 4.935 12.543 0.3917 -0.0443 -1.5786 23716TIP3 OH227721 8.080 0.452 8.757 -0.8443 0.5601 0.1317 23716TIP3 H127722 8.174 0.470 8.751 -0.9120 0.8715 -0.0164 23716TIP3 H227723 8.064 0.386 8.690 -0.8974 1.1847 -0.4773 23717TIP3 OH227724 2.626 8.531 11.750 0.1047 -0.0146 0.5410 23717TIP3 H127725 2.570 8.530 11.827 -0.9219 0.0716 -0.1834 23717TIP3 H227726 2.583 8.592 11.690 0.3821 -0.7821 -0.4568 23718TIP3 OH227727 6.621 9.716 0.107 0.0843 -0.4255 -0.8541 23718TIP3 H127728 6.573 9.690 0.028 -1.1259 -1.8053 0.2814 23718TIP3 H227729 6.659 9.635 0.141 1.4574 0.3087 -0.5452 23719TIP3 OH227730 3.694 9.947 9.960 -0.7021 0.2901 -0.4498 23719TIP3 H127731 3.689 9.852 9.957 1.0738 0.1878 -0.9617 23719TIP3 H227732 3.756 9.970 9.891 -1.5233 1.8750 -0.7149 23720TIP3 OH227733 0.437 2.513 0.962 0.0205 -0.3534 0.8582 23720TIP3 H127734 0.492 2.543 1.033 0.4163 0.2280 0.3168 23720TIP3 H227735 0.416 2.422 0.984 0.1608 -0.1843 1.6897 23721TIP3 OH227736 8.513 8.012 11.665 0.6768 -0.0468 -0.0295 23721TIP3 H127737 8.480 8.087 11.714 0.4074 -0.8492 1.0570 23721TIP3 H227738 8.488 8.030 11.574 -1.6187 0.0061 0.5516 23722TIP3 OH227739 10.370 7.796 10.473 0.4824 0.2160 0.3064 23722TIP3 H127740 10.456 7.754 10.464 1.4668 2.1347 0.2459 23722TIP3 H227741 10.329 7.785 10.388 1.0608 0.0895 0.0367 23723TIP3 OH227742 1.955 11.365 0.590 -0.2493 -0.5820 -0.2761 23723TIP3 H127743 1.898 11.288 0.598 -1.1067 0.2354 2.7373 23723TIP3 H227744 2.041 11.329 0.566 -1.0192 -2.2689 -0.6577 23724TIP3 OH227745 1.840 7.429 0.610 0.3236 -0.7550 -0.0571 23724TIP3 H127746 1.909 7.457 0.670 1.7657 -1.5304 -1.2960 23724TIP3 H227747 1.791 7.363 0.659 -1.3333 1.7077 1.8432 23725TIP3 OH227748 6.129 9.900 9.943 -0.1598 0.2509 0.1686 23725TIP3 H127749 6.167 9.841 10.007 -2.6402 -1.3992 0.2682 23725TIP3 H227750 6.082 9.843 9.882 -1.6569 2.0221 -0.4546 23726TIP3 OH227751 4.129 7.261 12.867 0.1740 0.0507 -0.3550 23726TIP3 H127752 4.124 7.207 12.945 1.8050 0.5835 0.1454 23726TIP3 H227753 4.037 7.274 12.841 -0.2861 -2.9950 -0.5869 23727TIP3 OH227754 0.831 9.741 3.391 -0.5569 0.2660 -0.7630 23727TIP3 H127755 0.848 9.809 3.326 -0.0667 0.3748 -0.5239 23727TIP3 H227756 0.790 9.670 3.341 0.5062 0.0406 -1.3431 23728TIP3 OH227757 9.187 0.317 1.486 0.2771 0.3462 0.4246 23728TIP3 H127758 9.142 0.328 1.570 2.2943 2.0651 1.3781 23728TIP3 H227759 9.280 0.319 1.508 0.8646 0.1400 -1.7962 23729TIP3 OH227760 1.412 1.326 0.073 0.6452 -0.1871 0.3331 23729TIP3 H127761 1.467 1.248 0.075 2.3681 0.9646 2.1453 23729TIP3 H227762 1.383 1.338 0.164 1.8705 2.1766 0.4919 23730TIP3 OH227763 1.461 7.034 4.717 -0.4189 -0.4049 0.2923 23730TIP3 H127764 1.556 7.044 4.715 -0.5772 1.2419 -0.2523 23730TIP3 H227765 1.441 7.017 4.809 0.4935 -2.2270 0.2044 23731TIP3 OH227766 0.185 10.736 1.226 0.3081 0.5469 0.1861 23731TIP3 H127767 0.238 10.783 1.291 0.7392 -1.2633 1.1971 23731TIP3 H227768 0.095 10.755 1.251 0.4774 0.6760 0.7201 23732TIP3 OH227769 11.005 11.051 4.240 0.4400 -0.7126 -0.1786 23732TIP3 H127770 10.935 11.085 4.295 1.0813 0.2387 0.0838 23732TIP3 H227771 11.035 10.972 4.285 0.3762 -0.4230 0.3798 23733TIP3 OH227772 11.548 10.457 1.296 0.0353 -0.0375 -0.2727 23733TIP3 H127773 11.537 10.407 1.215 -1.6359 0.7445 -0.5723 23733TIP3 H227774 11.635 10.432 1.328 0.6176 -0.5846 -2.1381 23734TIP3 OH227775 10.293 1.843 0.102 -0.4795 0.2835 0.0458 23734TIP3 H127776 10.373 1.824 0.053 -0.2410 -0.6601 0.7779 23734TIP3 H227777 10.323 1.862 0.190 -1.0595 -0.2305 0.3642 23735TIP3 OH227778 8.317 3.050 1.092 0.4998 0.3256 0.1112 23735TIP3 H127779 8.387 3.107 1.125 0.3589 -0.7999 2.5360 23735TIP3 H227780 8.357 3.004 1.018 2.3539 -0.2720 1.4185 23736TIP3 OH227781 9.831 10.493 11.775 0.1730 0.3679 0.1408 23736TIP3 H127782 9.922 10.464 11.783 -0.3952 -2.0651 -1.2602 23736TIP3 H227783 9.780 10.428 11.824 -0.9387 0.7822 -0.4264 23737TIP3 OH227784 11.360 4.388 10.144 0.1674 -0.0784 -0.6238 23737TIP3 H127785 11.428 4.380 10.077 1.3697 -0.3541 0.5872 23737TIP3 H227786 11.351 4.300 10.180 1.2663 0.5012 1.1900 23738TIP3 OH227787 4.178 9.150 11.304 -0.2809 -0.3793 0.5353 23738TIP3 H127788 4.239 9.092 11.259 -0.8792 -1.2688 0.8176 23738TIP3 H227789 4.173 9.114 11.393 -0.0459 0.6123 0.9578 23739TIP3 OH227790 3.095 9.721 13.095 -0.6471 0.2757 0.2265 23739TIP3 H127791 3.044 9.790 13.051 -0.9330 -0.1587 -0.1427 23739TIP3 H227792 3.174 9.713 13.043 0.8786 2.4627 2.0296 23740TIP3 OH227793 9.959 7.213 9.561 0.7332 -0.2751 -0.0475 23740TIP3 H127794 9.930 7.218 9.470 -2.1655 -0.3600 0.7602 23740TIP3 H227795 9.963 7.303 9.591 -1.3786 -0.3279 0.5322 23741TIP3 OH227796 4.077 0.973 4.314 -0.6065 -0.1270 -0.3618 23741TIP3 H127797 4.125 0.917 4.253 -1.5818 -0.7248 -0.6005 23741TIP3 H227798 4.112 0.951 4.400 0.3440 0.2766 -0.6321 23742TIP3 OH227799 10.368 7.899 4.384 0.0747 0.8624 0.0703 23742TIP3 H127800 10.392 7.809 4.361 0.0755 0.5033 1.4182 23742TIP3 H227801 10.273 7.895 4.397 0.0133 1.1564 -0.2810 23743TIP3 OH227802 8.880 8.641 3.107 0.0964 0.2520 -0.1797 23743TIP3 H127803 8.795 8.599 3.118 0.7439 -0.6912 1.6822 23743TIP3 H227804 8.899 8.681 3.192 0.8789 1.7263 -1.0074 23744TIP3 OH227805 0.373 5.946 3.045 -0.0711 -0.1122 -0.2607 23744TIP3 H127806 0.344 6.007 2.977 1.6550 1.4997 0.3379 23744TIP3 H227807 0.300 5.940 3.105 -0.4533 1.0317 -0.5814 23745TIP3 OH227808 8.452 9.909 10.064 0.5190 -0.6333 0.4590 23745TIP3 H127809 8.386 9.846 10.035 0.3752 -0.4317 0.3481 23745TIP3 H227810 8.511 9.858 10.121 2.1363 -1.6335 -1.9273 23746TIP3 OH227811 0.621 8.499 3.114 -0.1921 0.5101 -0.6890 23746TIP3 H127812 0.709 8.488 3.149 0.5178 2.6743 -1.6021 23746TIP3 H227813 0.626 8.578 3.060 -2.6375 0.5638 -0.9747 23747TIP3 OH227814 8.805 2.735 13.255 -0.1266 0.3796 0.5352 23747TIP3 H127815 8.818 2.761 13.346 -0.5359 -1.5802 1.1887 23747TIP3 H227816 8.799 2.640 13.257 -1.4184 0.3582 -1.3944 23748TIP3 OH227817 1.214 1.433 13.339 0.2425 0.0711 -0.5525 23748TIP3 H127818 1.196 1.500 13.273 0.6573 -0.3964 -1.1535 23748TIP3 H227819 1.308 1.440 13.354 0.0096 0.7586 0.6391 23749TIP3 OH227820 7.862 5.345 0.787 -0.1153 -0.0413 0.4506 23749TIP3 H127821 7.840 5.363 0.696 1.1481 0.0805 0.1494 23749TIP3 H227822 7.858 5.430 0.831 -0.9268 -0.1312 0.5703 23750TIP3 OH227823 1.457 8.612 9.261 0.4323 -0.3260 -0.6019 23750TIP3 H127824 1.494 8.671 9.196 -1.3670 -0.2247 -1.6116 23750TIP3 H227825 1.377 8.580 9.221 -1.2090 0.3713 1.8579 23751TIP3 OH227826 8.585 3.275 2.747 -0.1751 -0.4591 -0.4044 23751TIP3 H127827 8.658 3.338 2.739 0.8169 -1.4123 0.7506 23751TIP3 H227828 8.519 3.322 2.797 1.3321 -0.8958 2.1600 23752TIP3 OH227829 10.343 1.451 1.554 -0.1230 0.0196 0.1720 23752TIP3 H127830 10.314 1.514 1.619 -3.7626 1.5501 -2.6033 23752TIP3 H227831 10.274 1.449 1.488 2.1836 -3.0995 -2.5722 23753TIP3 OH227832 0.480 9.432 1.598 0.4510 -0.5628 -0.6008 23753TIP3 H127833 0.476 9.488 1.520 -0.8116 1.1457 0.6113 23753TIP3 H227834 0.420 9.360 1.579 -0.9997 0.6079 -0.6887 23754TIP3 OH227835 11.278 1.301 10.436 0.0512 0.2482 0.2187 23754TIP3 H127836 11.361 1.290 10.483 -0.2290 -0.0698 0.6480 23754TIP3 H227837 11.212 1.269 10.497 -0.3950 0.5508 -0.1031 23755TIP3 OH227838 9.845 2.604 0.895 -0.3626 0.3316 -0.4355 23755TIP3 H127839 9.843 2.515 0.929 -2.5432 -0.0267 -1.3134 23755TIP3 H227840 9.855 2.592 0.800 1.4894 1.1471 -0.3867 23756TIP3 OH227841 10.631 8.384 4.860 -0.1968 -0.1596 -0.0990 23756TIP3 H127842 10.680 8.407 4.781 1.3636 -0.6203 0.6995 23756TIP3 H227843 10.595 8.297 4.841 1.0793 -0.7478 0.0626 23757TIP3 OH227844 4.469 7.345 12.254 -0.1628 -0.1096 0.8029 23757TIP3 H127845 4.527 7.279 12.290 1.7194 0.7685 -0.4402 23757TIP3 H227846 4.486 7.344 12.159 -3.6907 -1.1951 0.0104 23758TIP3 OH227847 1.447 10.720 3.966 -0.1241 0.1811 -0.1070 23758TIP3 H127848 1.475 10.632 3.990 0.7539 0.5547 0.2933 23758TIP3 H227849 1.353 10.722 3.985 -0.1471 -0.6591 -0.1113 23759TIP3 OH227850 0.136 10.967 12.195 -0.0870 -0.4552 0.0159 23759TIP3 H127851 0.185 10.990 12.116 -0.2423 -1.3035 -0.3458 23759TIP3 H227852 0.110 11.051 12.233 -0.7004 -0.0404 -1.2717 23760TIP3 OH227853 9.453 3.897 13.538 0.3974 -0.1307 -0.1287 23760TIP3 H127854 9.489 3.904 13.626 -0.5996 -0.6691 0.3303 23760TIP3 H227855 9.445 3.803 13.522 -1.4527 -0.0327 0.0642 23761TIP3 OH227856 4.574 5.690 1.767 -0.5429 0.3041 0.4484 23761TIP3 H127857 4.631 5.707 1.843 -0.7242 0.0705 0.6373 23761TIP3 H227858 4.501 5.639 1.803 0.3805 -1.5713 -0.2441 23762TIP3 OH227859 0.430 2.225 12.187 0.6309 -0.4127 -0.6033 23762TIP3 H127860 0.439 2.134 12.157 0.1734 -2.1280 3.7089 23762TIP3 H227861 0.520 2.256 12.195 0.8141 -0.6709 -1.5119 23763TIP3 OH227862 2.044 1.586 11.872 0.1697 -0.3115 -0.0788 23763TIP3 H127863 2.099 1.656 11.837 -0.1907 0.4758 0.9130 23763TIP3 H227864 2.099 1.542 11.936 -0.4006 0.6460 1.1128 23764TIP3 OH227865 4.662 8.793 1.220 -0.3548 0.6955 0.0782 23764TIP3 H127866 4.605 8.832 1.154 0.7299 0.5275 -0.9916 23764TIP3 H227867 4.728 8.860 1.238 -0.4549 0.6187 0.7806 23765TIP3 OH227868 2.463 0.655 0.243 -0.6338 0.2346 -0.6725 23765TIP3 H127869 2.419 0.738 0.227 -0.1476 0.7834 0.7163 23765TIP3 H227870 2.397 0.601 0.287 -0.5144 0.3781 -0.3180 23766TIP3 OH227871 10.212 6.698 2.355 -0.3461 -0.2971 0.0645 23766TIP3 H127872 10.146 6.662 2.414 -1.8189 -0.5736 -1.6482 23766TIP3 H227873 10.290 6.709 2.409 -1.6616 -0.3709 2.0674 23767TIP3 OH227874 2.461 4.589 10.773 0.5326 0.4871 -0.3258 23767TIP3 H127875 2.510 4.516 10.736 1.3316 2.2656 -3.0461 23767TIP3 H227876 2.371 4.556 10.781 1.1632 -1.2406 -0.0324 23768TIP3 OH227877 7.664 8.013 13.089 0.3109 0.9570 0.4028 23768TIP3 H127878 7.574 8.041 13.069 0.5917 1.3866 -0.3001 23768TIP3 H227879 7.719 8.087 13.062 1.0252 -0.0452 -1.0458 23769TIP3 OH227880 1.354 0.733 0.303 0.2557 0.5244 0.8111 23769TIP3 H127881 1.311 0.759 0.222 -0.7090 -0.0575 1.1288 23769TIP3 H227882 1.437 0.782 0.303 -0.2699 1.4381 0.0591 23770TIP3 OH227883 3.821 0.951 4.275 0.7291 -0.2203 -0.6585 23770TIP3 H127884 3.916 0.953 4.290 0.4465 -1.7346 1.8162 23770TIP3 H227885 3.784 0.929 4.360 -1.8260 -0.5393 -1.7773 23771TIP3 OH227886 1.427 4.416 10.753 -0.0527 0.8681 -0.2003 23771TIP3 H127887 1.433 4.321 10.765 0.6500 0.9256 -0.0316 23771TIP3 H227888 1.392 4.427 10.664 -0.7123 0.4572 0.0011 23772TIP3 OH227889 8.486 2.665 0.826 -0.2597 -0.6808 0.2051 23772TIP3 H127890 8.517 2.685 0.914 0.3374 0.0460 -0.1630 23772TIP3 H227891 8.546 2.597 0.794 -0.8019 -1.3398 0.5416 23773TIP3 OH227892 3.203 4.785 10.411 0.7157 -0.2783 0.0267 23773TIP3 H127893 3.136 4.789 10.479 -0.3714 -0.2398 -1.0178 23773TIP3 H227894 3.183 4.706 10.361 0.6931 0.3683 -1.0283 23774TIP3 OH227895 0.514 9.358 12.191 0.3433 1.0339 0.4510 23774TIP3 H127896 0.516 9.265 12.166 -0.4505 1.3765 -0.9774 23774TIP3 H227897 0.421 9.379 12.199 0.5150 1.7353 0.6552 23775TIP3 OH227898 11.178 7.022 3.699 -0.0943 -0.0545 -0.1774 23775TIP3 H127899 11.208 7.083 3.766 -0.2108 0.6771 -0.7760 23775TIP3 H227900 11.135 6.951 3.747 -1.2024 1.0351 0.4604 23776TIP3 OH227901 10.045 8.011 9.021 -0.0934 -0.2258 0.3134 23776TIP3 H127902 10.129 7.970 8.997 1.4128 0.8969 3.2371 23776TIP3 H227903 10.057 8.103 8.999 -1.3636 -0.3576 -1.0583 23777TIP3 OH227904 4.853 4.075 12.111 0.4839 0.1252 0.6521 23777TIP3 H127905 4.776 4.121 12.144 -1.0911 -1.6296 -0.3698 23777TIP3 H227906 4.818 4.012 12.048 2.6262 -1.6553 1.1092 23778TIP3 OH227907 2.764 7.465 1.324 0.9629 0.0739 0.4680 23778TIP3 H127908 2.715 7.404 1.379 -2.3581 0.1930 -2.0368 23778TIP3 H227909 2.778 7.542 1.380 0.5722 -0.9548 2.0565 23779TIP3 OH227910 7.169 6.362 1.089 0.2342 -0.0911 -0.2003 23779TIP3 H127911 7.218 6.339 1.011 0.2338 2.9647 -1.2433 23779TIP3 H227912 7.078 6.369 1.059 -0.2913 -1.9043 0.8302 23780TIP3 OH227913 3.130 2.626 10.822 0.0856 0.0554 -0.3977 23780TIP3 H127914 3.068 2.639 10.750 -0.1733 0.3727 -0.1210 23780TIP3 H227915 3.167 2.539 10.806 -1.2061 -0.5998 0.0255 23781TIP3 OH227916 3.400 3.631 0.357 -0.1516 0.3247 0.6807 23781TIP3 H127917 3.344 3.676 0.420 -0.1853 1.0293 0.1653 23781TIP3 H227918 3.342 3.611 0.283 0.3384 1.4010 -0.0216 23782TIP3 OH227919 5.217 5.839 9.927 -0.2109 -0.7093 -0.7032 23782TIP3 H127920 5.288 5.785 9.892 -1.1714 -1.9051 -0.8936 23782TIP3 H227921 5.167 5.866 9.849 1.1190 1.8276 -0.7848 23783TIP3 OH227922 1.274 6.247 13.053 0.0926 -0.6252 -0.1287 23783TIP3 H127923 1.286 6.181 13.122 -0.1343 -0.5542 -0.0217 23783TIP3 H227924 1.186 6.231 13.020 -0.7706 0.9164 1.2711 23784TIP3 OH227925 4.838 11.448 13.558 0.2333 -0.4524 -0.5461 23784TIP3 H127926 4.798 11.395 13.489 0.3323 0.8152 -1.6304 23784TIP3 H227927 4.854 11.533 13.516 -0.4934 0.6361 1.2923 23785TIP3 OH227928 7.260 5.365 8.855 -0.6616 0.3648 -0.2118 23785TIP3 H127929 7.242 5.425 8.928 -3.1322 -0.3802 -0.0980 23785TIP3 H227930 7.355 5.362 8.849 -0.4161 1.9907 1.6838 23786TIP3 OH227931 4.060 1.171 2.283 -0.4566 0.5170 -0.1532 23786TIP3 H127932 4.135 1.208 2.330 0.5694 1.7442 -2.5311 23786TIP3 H227933 3.993 1.239 2.287 0.0864 1.1650 -1.4153 23787TIP3 OH227934 0.899 2.873 11.996 0.2439 0.3067 -0.4996 23787TIP3 H127935 0.856 2.788 11.983 -0.6787 0.5850 0.5914 23787TIP3 H227936 0.916 2.905 11.907 -2.3457 0.4448 -1.0059 23788TIP3 OH227937 8.595 3.648 13.491 -0.3042 -0.0660 0.1437 23788TIP3 H127938 8.559 3.563 13.515 -0.1205 -0.1358 0.1662 23788TIP3 H227939 8.518 3.701 13.469 -0.3587 -0.5645 -0.9273 23789TIP3 OH227940 1.862 7.722 0.551 0.0948 0.3538 0.1868 23789TIP3 H127941 1.841 7.630 0.541 0.4213 0.3248 -0.2913 23789TIP3 H227942 1.793 7.769 0.504 -0.9336 0.4371 1.7175 23790TIP3 OH227943 4.476 3.153 11.206 0.0469 0.4030 0.1389 23790TIP3 H127944 4.387 3.122 11.191 -0.1848 1.4146 -0.8180 23790TIP3 H227945 4.532 3.081 11.177 -0.4696 0.1960 -0.3733 23791TIP3 OH227946 8.411 2.811 1.672 -0.2938 -0.1814 -0.3862 23791TIP3 H127947 8.460 2.866 1.610 -0.3354 -0.4547 -0.6641 23791TIP3 H227948 8.331 2.787 1.625 -0.2234 -0.5752 -0.3084 23792TIP3 OH227949 1.171 7.870 2.996 0.2634 0.0077 -0.9382 23792TIP3 H127950 1.257 7.907 3.016 0.6990 -1.0101 -0.9145 23792TIP3 H227951 1.187 7.777 2.981 -0.8040 -0.1556 -1.1386 23793TIP3 OH227952 4.433 7.914 9.457 -0.2954 0.2080 0.2294 23793TIP3 H127953 4.352 7.959 9.482 0.9337 3.4522 -1.1312 23793TIP3 H227954 4.459 7.955 9.374 2.6993 -0.7886 0.5594 23794TIP3 OH227955 10.173 8.954 1.467 0.6717 -0.1402 -0.2307 23794TIP3 H127956 10.101 8.933 1.407 -0.6942 0.4430 1.1516 23794TIP3 H227957 10.251 8.949 1.412 -0.2478 -2.1736 -1.4803 23795TIP3 OH227958 3.998 10.267 13.594 -0.5347 0.3216 0.3773 23795TIP3 H127959 4.057 10.261 13.520 -1.1305 3.2018 -0.4391 23795TIP3 H227960 4.021 10.192 13.650 2.3790 0.1487 -0.9211 23796TIP3 OH227961 1.132 0.662 2.946 -0.6315 -0.7418 -0.4863 23796TIP3 H127962 1.134 0.753 2.915 -0.9686 -0.3737 0.5213 23796TIP3 H227963 1.043 0.649 2.977 0.2570 -0.2635 2.5669 23797TIP3 OH227964 0.117 2.498 4.877 0.5276 -0.2437 -0.0983 23797TIP3 H127965 0.075 2.578 4.906 1.1358 -0.4120 1.3022 23797TIP3 H227966 0.046 2.447 4.837 -0.3114 0.0660 0.9522 23798TIP3 OH227967 9.600 6.509 8.923 -0.4848 -0.4136 -0.1960 23798TIP3 H127968 9.695 6.521 8.926 -0.4193 -0.9805 0.0718 23798TIP3 H227969 9.567 6.590 8.884 0.1029 -0.1905 -0.2387 23799TIP3 OH227970 7.793 6.258 4.853 -0.5891 0.3819 1.0224 23799TIP3 H127971 7.720 6.250 4.914 -0.6101 -0.0316 0.9504 23799TIP3 H227972 7.862 6.303 4.902 -0.6682 0.2077 1.2922 23800TIP3 OH227973 11.440 0.344 0.139 -0.2782 -0.5912 -0.5948 23800TIP3 H127974 11.422 0.425 0.186 0.5549 -0.6410 -0.1687 23800TIP3 H227975 11.361 0.328 0.088 -1.3723 -0.7497 1.0879 23801TIP3 OH227976 5.230 10.731 2.096 -0.6125 0.4462 0.2081 23801TIP3 H127977 5.302 10.680 2.058 -1.2503 -0.4765 0.1999 23801TIP3 H227978 5.184 10.767 2.020 2.0727 4.4076 0.1846 23802TIP3 OH227979 2.149 8.983 0.539 0.1368 0.4112 0.4144 23802TIP3 H127980 2.131 9.017 0.627 0.1223 -0.5105 0.7839 23802TIP3 H227981 2.231 9.026 0.513 0.7101 -0.1020 1.3253 23803TIP3 OH227982 0.881 9.951 3.204 -0.5692 0.2683 -0.0204 23803TIP3 H127983 0.940 10.015 3.243 -0.5762 -0.0227 0.4682 23803TIP3 H227984 0.870 9.981 3.113 -0.0771 0.6061 0.0292 23804TIP3 OH227985 5.176 3.585 12.413 0.2663 -0.1078 0.3154 23804TIP3 H127986 5.127 3.622 12.339 1.0933 -0.4949 -0.4374 23804TIP3 H227987 5.232 3.518 12.374 -1.3220 -2.3518 1.6596 23805TIP3 OH227988 5.650 9.848 8.772 0.5708 0.2080 -0.5664 23805TIP3 H127989 5.560 9.824 8.749 0.3404 0.5180 -0.0322 23805TIP3 H227990 5.684 9.893 8.695 0.6021 -0.7444 -1.1317 23806TIP3 OH227991 6.380 6.673 12.924 -0.5385 0.3478 -0.2280 23806TIP3 H127992 6.460 6.713 12.889 -0.7963 0.3499 -0.8204 23806TIP3 H227993 6.313 6.740 12.913 -0.4555 0.6622 1.0390 23807TIP3 OH227994 9.623 11.036 1.370 0.2166 0.2329 -0.0795 23807TIP3 H127995 9.635 10.990 1.453 -0.1226 -0.1008 -0.2129 23807TIP3 H227996 9.634 11.129 1.393 -1.6635 0.3151 0.7078 23808TIP3 OH227997 4.112 10.500 13.110 -0.2244 -0.2082 -0.1187 23808TIP3 H127998 4.146 10.509 13.198 0.7444 -0.2160 -0.4837 23808TIP3 H227999 4.034 10.446 13.120 -0.3161 0.0750 0.7686 23809TIP3 OH228000 0.737 7.684 1.666 0.2696 0.0553 -0.0031 23809TIP3 H128001 0.722 7.721 1.579 1.3911 -2.4069 -1.3489 23809TIP3 H228002 0.702 7.595 1.661 0.6233 -0.2450 1.9773 23810TIP3 OH228003 8.803 1.520 11.720 0.0761 -0.4214 -0.4080 23810TIP3 H128004 8.814 1.449 11.783 1.8646 -1.3869 -1.7108 23810TIP3 H228005 8.718 1.503 11.679 0.5377 -1.9096 -0.7961 23811TIP3 OH228006 5.830 10.206 8.762 -0.4642 -0.2592 0.0833 23811TIP3 H128007 5.868 10.217 8.849 -0.9860 1.5860 0.1278 23811TIP3 H228008 5.815 10.296 8.731 -1.1693 -0.8906 -1.5129 23812TIP3 OH228009 7.633 7.582 10.939 0.3017 -0.0834 0.0952 23812TIP3 H128010 7.693 7.583 11.014 -0.1960 1.5179 0.5278 23812TIP3 H228011 7.641 7.670 10.901 -0.5022 -0.4075 -0.8767 23813TIP3 OH228012 7.461 3.838 3.560 -0.1049 -0.0196 -0.3297 23813TIP3 H128013 7.397 3.907 3.545 0.8276 0.6455 -1.3283 23813TIP3 H228014 7.515 3.870 3.632 -0.9784 -0.6692 0.6510 23814TIP3 OH228015 0.988 2.818 9.259 -0.1480 -0.0098 0.3393 23814TIP3 H128016 1.000 2.857 9.345 -0.9505 0.7077 0.1401 23814TIP3 H228017 1.017 2.886 9.198 0.0166 -0.3558 0.0254 23815TIP3 OH228018 2.844 9.158 1.063 -0.0857 0.2665 0.1443 23815TIP3 H128019 2.853 9.216 0.987 0.2384 0.9423 0.6905 23815TIP3 H228020 2.892 9.203 1.133 0.2829 -0.7220 0.5431 23816TIP3 OH228021 5.746 9.291 11.901 -0.0135 -0.4337 0.0926 23816TIP3 H128022 5.820 9.307 11.842 -1.0955 -1.4055 -1.6147 23816TIP3 H228023 5.707 9.378 11.914 2.5193 0.4761 2.6973 23817TIP3 OH228024 7.958 7.540 1.712 -0.0092 0.1828 0.3320 23817TIP3 H128025 7.979 7.628 1.744 -1.3685 0.5761 0.1977 23817TIP3 H228026 7.949 7.551 1.617 -0.2088 -0.1064 0.3191 23818TIP3 OH228027 1.129 7.613 9.194 0.0261 -0.1386 0.4644 23818TIP3 H128028 1.142 7.708 9.186 0.1839 -0.0729 1.3202 23818TIP3 H228029 1.042 7.604 9.232 -0.8976 -0.4372 -1.6048 23819TIP3 OH228030 8.487 3.243 1.170 0.0185 0.2654 -0.8510 23819TIP3 H128031 8.471 3.222 1.262 2.1765 -2.6429 -1.0043 23819TIP3 H228032 8.533 3.327 1.172 -0.4754 0.5284 0.6671 23820TIP3 OH228033 6.419 10.642 9.438 -0.2387 -0.0734 -0.0285 23820TIP3 H128034 6.467 10.582 9.382 -0.8379 -0.3105 -0.3026 23820TIP3 H228035 6.337 10.596 9.458 -2.0440 1.7064 -2.5997 23821TIP3 OH228036 6.464 7.399 4.260 -0.2107 -0.4509 0.4029 23821TIP3 H128037 6.381 7.419 4.302 0.1539 2.1173 0.0543 23821TIP3 H228038 6.530 7.439 4.316 0.6903 -1.1156 -0.1426 23822TIP3 OH228039 10.731 0.058 3.497 -0.4772 -0.2400 -0.5630 23822TIP3 H128040 10.670 0.128 3.520 -0.9643 -0.9378 0.3432 23822TIP3 H228041 10.740 0.006 3.577 0.5842 -0.6951 -0.9507 23823TIP3 OH228042 6.999 2.950 13.074 -0.2275 0.2853 0.5425 23823TIP3 H128043 6.978 3.036 13.109 -2.1288 -0.4339 1.2618 23823TIP3 H228044 7.089 2.934 13.103 -1.1810 0.3468 3.9731 23824TIP3 OH228045 1.825 0.905 2.856 -0.4588 0.0618 -0.0140 23824TIP3 H128046 1.731 0.907 2.841 -0.2209 -0.8169 -1.9321 23824TIP3 H228047 1.841 0.819 2.896 -0.5139 0.4658 0.9138 23825TIP3 OH228048 8.447 0.734 0.624 -0.7152 -0.1006 0.3771 23825TIP3 H128049 8.409 0.687 0.698 -1.6625 0.5595 0.3258 23825TIP3 H228050 8.375 0.743 0.561 -0.4719 1.0893 0.2349 23826TIP3 OH228051 8.068 3.414 4.894 -0.4862 0.6550 0.8336 23826TIP3 H128052 8.047 3.474 4.966 -1.2725 -0.2518 1.4070 23826TIP3 H228053 8.144 3.365 4.925 -1.7432 -0.8182 1.7912 23827TIP3 OH228054 1.030 4.727 1.038 0.3171 -0.1242 0.8318 23827TIP3 H128055 1.055 4.642 1.000 -0.1173 0.1559 -0.1093 23827TIP3 H228056 1.111 4.760 1.078 0.7050 -0.5928 0.4459 23828TIP3 OH228057 11.557 6.750 1.958 -0.1768 -0.5101 -0.0692 23828TIP3 H128058 11.487 6.710 1.906 0.3804 0.2148 -1.4258 23828TIP3 H228059 11.616 6.678 1.979 -0.5782 -0.8735 -0.1876 23829TIP3 OH228060 5.676 9.586 9.983 -0.1889 0.2467 -0.0010 23829TIP3 H128061 5.662 9.493 9.965 0.4521 -0.0652 1.0739 23829TIP3 H228062 5.589 9.620 10.001 -0.5034 -0.0090 -0.9679 23830TIP3 OH228063 9.126 7.484 0.572 1.2667 0.0665 0.9968 23830TIP3 H128064 9.219 7.496 0.554 1.2073 -0.7450 -0.0250 23830TIP3 H228065 9.086 7.474 0.485 0.5312 -1.5104 1.4629 23831TIP3 OH228066 7.137 2.922 0.470 0.0134 0.0783 0.6633 23831TIP3 H128067 7.116 2.908 0.562 -2.2124 -0.0869 0.1840 23831TIP3 H228068 7.180 3.008 0.468 -0.0159 0.1304 1.8167 23832TIP3 OH228069 6.583 3.787 10.647 -0.1225 0.1141 -0.3043 23832TIP3 H128070 6.585 3.811 10.555 1.4386 -0.1439 -0.3638 23832TIP3 H228071 6.548 3.865 10.691 1.0511 1.0118 -0.9065 23833TIP3 OH228072 2.716 11.077 1.883 0.0922 -0.3410 -0.7162 23833TIP3 H128073 2.637 11.126 1.864 0.5567 0.4976 -0.5200 23833TIP3 H228074 2.776 11.098 1.811 -0.4036 -2.2441 -1.7540 23834TIP3 OH228075 1.672 10.165 10.429 0.2072 1.1474 -0.0212 23834TIP3 H128076 1.591 10.121 10.455 0.6953 -1.1331 -1.9777 23834TIP3 H228077 1.703 10.207 10.509 0.4948 -3.5081 2.6657 23835TIP3 OH228078 10.182 3.678 0.767 -0.2213 0.3800 0.1252 23835TIP3 H128079 10.247 3.674 0.837 -0.6194 -0.5215 0.4689 23835TIP3 H228080 10.160 3.771 0.759 0.2586 0.5578 0.7952 23836TIP3 OH228081 6.924 2.978 3.288 0.3071 -0.1493 -0.2599 23836TIP3 H128082 6.873 2.992 3.368 0.9908 1.4311 -0.0620 23836TIP3 H228083 6.985 2.908 3.311 0.7304 0.5246 0.7270 23837TIP3 OH228084 0.304 10.305 4.669 -0.6228 -0.2738 -0.4212 23837TIP3 H128085 0.359 10.227 4.662 0.1295 0.2798 -0.7679 23837TIP3 H228086 0.345 10.369 4.612 -0.4162 0.8585 0.9554 23838TIP3 OH228087 3.506 5.267 3.293 -0.6132 0.6515 0.1202 23838TIP3 H128088 3.535 5.341 3.239 -1.8727 0.8275 -0.3662 23838TIP3 H228089 3.506 5.301 3.382 2.6903 -0.0058 0.4917 23839TIP3 OH228090 2.266 7.666 12.173 0.0164 -0.3493 0.2644 23839TIP3 H128091 2.307 7.740 12.217 1.1898 -1.2753 0.7972 23839TIP3 H228092 2.331 7.596 12.179 -1.2389 -1.5593 0.1742 23840TIP3 OH228093 2.101 8.049 10.556 0.2540 0.4987 -0.8198 23840TIP3 H128094 2.129 8.120 10.614 3.0985 0.3973 -1.9188 23840TIP3 H228095 2.106 8.085 10.468 0.3520 -0.6231 -1.2998 23841TIP3 OH228096 7.524 4.361 1.547 -0.1140 -0.2904 -0.5571 23841TIP3 H128097 7.525 4.362 1.451 1.4813 0.2426 -0.5703 23841TIP3 H228098 7.613 4.387 1.572 -0.7749 0.5502 1.0801 23842TIP3 OH228099 11.362 9.336 4.087 -1.1636 0.2081 -0.0410 23842TIP3 H128100 11.383 9.252 4.044 -0.9194 -0.5962 1.5724 23842TIP3 H228101 11.302 9.312 4.158 -2.6671 1.6879 -0.7356 23843TIP3 OH228102 8.492 8.325 12.882 0.9338 0.2086 -0.2755 23843TIP3 H128103 8.502 8.362 12.795 1.2284 -1.3465 -0.9206 23843TIP3 H228104 8.418 8.265 12.874 2.7944 -2.2341 -0.2897 23844TIP3 OH228105 0.708 9.929 11.457 -0.2987 -0.3257 0.0299 23844TIP3 H128106 0.704 9.902 11.365 -2.3444 0.3321 -0.1081 23844TIP3 H228107 0.706 10.024 11.455 2.0314 -0.1847 0.7245 23845TIP3 OH228108 11.448 2.657 11.389 -0.0820 -0.4773 -0.0309 23845TIP3 H128109 11.431 2.716 11.462 1.4493 -2.2177 1.8087 23845TIP3 H228110 11.469 2.573 11.429 -0.8997 -1.9913 -2.5325 23846TIP3 OH228111 0.640 7.815 12.265 -0.1053 -0.5695 -0.1244 23846TIP3 H128112 0.694 7.840 12.190 -0.0975 -0.9316 -0.2402 23846TIP3 H228113 0.676 7.866 12.338 0.7060 -1.1519 -0.0976 23847TIP3 OH228114 2.440 2.868 13.212 -0.4861 -0.8494 0.2797 23847TIP3 H128115 2.500 2.903 13.146 -0.7600 0.2180 0.5871 23847TIP3 H228116 2.472 2.902 13.295 -1.4229 -0.4035 0.4629 23848TIP3 OH228117 5.262 1.946 12.218 -0.6006 -0.0192 0.5707 23848TIP3 H128118 5.181 1.898 12.237 -0.5713 -0.4146 -0.2502 23848TIP3 H228119 5.307 1.950 12.303 -1.9084 1.0669 1.2537 23849TIP3 OH228120 1.799 7.450 12.731 -0.1760 0.3892 0.0185 23849TIP3 H128121 1.890 7.450 12.760 -0.3556 -1.2849 0.7013 23849TIP3 H228122 1.803 7.418 12.641 -0.1500 -0.8946 0.4460 23850TIP3 OH228123 1.334 10.218 0.198 0.3028 -0.2361 -1.0120 23850TIP3 H128124 1.313 10.226 0.105 -0.4530 0.0830 -0.8210 23850TIP3 H228125 1.273 10.277 0.242 -0.6153 -1.7351 -0.1705 23851TIP3 OH228126 10.016 4.994 4.792 0.0858 -0.7489 -0.8935 23851TIP3 H128127 10.076 5.066 4.772 0.8432 -0.1223 2.8179 23851TIP3 H228128 9.930 5.036 4.800 -0.0384 -0.8316 -1.7335 23852TIP3 OH228129 4.913 3.723 9.805 1.0474 -0.1205 0.4302 23852TIP3 H128130 4.998 3.767 9.811 0.4328 1.2457 -0.2611 23852TIP3 H228131 4.911 3.686 9.716 0.3268 1.2343 -0.1540 23853TIP3 OH228132 7.942 7.028 13.001 -0.4968 0.4726 0.9297 23853TIP3 H128133 7.970 7.097 12.940 -1.8848 1.1892 1.0647 23853TIP3 H228134 7.935 6.950 12.947 1.8650 0.1813 0.9190 23854TIP3 OH228135 6.261 4.537 13.247 -0.4570 0.5717 -0.3211 23854TIP3 H128136 6.307 4.604 13.297 1.6517 -0.0203 -1.3645 23854TIP3 H228137 6.173 4.573 13.234 -0.1523 2.0120 1.2436 23855TIP3 OH228138 7.039 10.891 9.392 -0.4288 -0.3374 -0.1117 23855TIP3 H128139 7.012 10.873 9.482 1.9386 0.8294 0.8877 23855TIP3 H228140 7.081 10.810 9.363 -0.9423 -0.6168 -0.0982 23856TIP3 OH228141 1.122 9.577 0.178 0.0226 -0.4809 0.0902 23856TIP3 H128142 1.061 9.640 0.217 0.7334 -0.1336 0.6606 23856TIP3 H228143 1.164 9.535 0.253 1.1472 -0.0619 -0.2894 23857TIP3 OH228144 4.215 7.983 10.385 0.6876 0.2683 0.7174 23857TIP3 H128145 4.178 8.009 10.469 -0.5334 0.1518 0.2369 23857TIP3 H228146 4.161 8.028 10.320 -1.3985 -3.0895 -0.1429 23858TIP3 OH228147 8.959 1.030 4.793 -0.3490 -0.3060 0.4085 23858TIP3 H128148 8.884 1.028 4.853 -0.7287 0.7388 -0.0240 23858TIP3 H228149 8.975 1.123 4.777 -1.0247 -0.5593 -2.0656 23859TIP3 OH228150 7.940 5.625 3.894 -0.0543 0.3175 0.0474 23859TIP3 H128151 7.874 5.691 3.917 -1.6424 -1.4605 0.9273 23859TIP3 H228152 7.947 5.570 3.972 0.1419 -1.3765 -1.1112 23860TIP3 OH228153 6.702 5.259 11.340 0.1800 0.1935 -0.4670 23860TIP3 H128154 6.654 5.191 11.293 -0.7408 1.1346 -0.9331 23860TIP3 H228155 6.761 5.211 11.398 -1.4722 -1.0191 0.3011 23861TIP3 OH228156 8.847 1.938 11.084 -0.2119 0.3210 -0.1055 23861TIP3 H128157 8.932 1.970 11.053 -0.2380 0.6465 0.1609 23861TIP3 H228158 8.827 1.864 11.026 0.9418 -0.6995 0.7713 23862TIP3 OH228159 9.358 6.988 3.302 0.2110 -0.1542 -0.6172 23862TIP3 H128160 9.435 7.012 3.251 0.1284 1.3746 -0.0673 23862TIP3 H228161 9.389 6.919 3.361 1.0246 0.0633 -0.7809 23863TIP3 OH228162 7.873 0.015 13.130 0.1406 -0.7351 0.2416 23863TIP3 H128163 7.829 0.099 13.146 0.6284 0.7897 -4.7075 23863TIP3 H228164 7.809 -0.037 13.082 0.7418 -2.2090 0.9776 23864TIP3 OH228165 9.932 8.554 9.130 -0.0068 -0.1786 0.6417 23864TIP3 H128166 9.886 8.577 9.211 1.2016 2.4354 0.6923 23864TIP3 H228167 10.017 8.597 9.138 1.0982 -1.8618 -1.0176 23865TIP3 OH228168 2.382 10.576 11.051 0.0649 0.3617 -0.4487 23865TIP3 H128169 2.415 10.527 11.126 -0.5827 1.0292 0.2814 23865TIP3 H228170 2.287 10.573 11.060 0.0183 2.3482 -0.0002 23866TIP3 OH228171 8.989 2.263 0.127 -0.0592 0.4681 0.3807 23866TIP3 H128172 8.950 2.350 0.114 -0.7557 -0.0338 -1.2355 23866TIP3 H228173 9.051 2.254 0.055 1.4923 0.3715 1.6731 23867TIP3 OH228174 0.154 6.487 10.164 -0.1840 -0.4477 -0.7827 23867TIP3 H128175 0.117 6.415 10.216 -0.8160 0.9183 0.7304 23867TIP3 H228176 0.237 6.452 10.131 0.1220 -1.4776 0.9456 23868TIP3 OH228177 11.173 9.493 1.533 -0.0934 -0.1340 -0.5238 23868TIP3 H128178 11.267 9.500 1.514 0.0454 -0.9204 -0.1543 23868TIP3 H228179 11.136 9.457 1.452 0.0549 -0.6317 -0.3745 23869TIP3 OH228180 10.733 5.693 12.420 -0.0040 0.4252 -0.4265 23869TIP3 H128181 10.716 5.781 12.384 0.1013 0.6499 0.0616 23869TIP3 H228182 10.724 5.704 12.515 0.9237 0.1157 -0.2956 23870TIP3 OH228183 3.998 8.582 12.517 0.3516 -0.1752 -0.5018 23870TIP3 H128184 3.904 8.601 12.514 -0.4042 -3.0955 1.1776 23870TIP3 H228185 4.006 8.494 12.480 2.0405 -0.9871 1.5878 23871TIP3 OH228186 10.298 7.733 8.542 0.3111 0.6717 -0.0440 23871TIP3 H128187 10.341 7.812 8.573 -1.4371 1.5472 0.2238 23871TIP3 H228188 10.297 7.742 8.446 0.0207 1.0279 -0.0077 23872TIP3 OH228189 9.340 1.950 3.878 -0.1969 0.1148 -0.5248 23872TIP3 H128190 9.337 2.004 3.799 1.2420 2.5967 0.9970 23872TIP3 H228191 9.342 1.860 3.846 -1.1371 0.9676 -3.2386 23873TIP3 OH228192 4.072 10.787 3.385 0.5205 0.4898 -0.4309 23873TIP3 H128193 4.127 10.819 3.456 -1.3806 1.2823 0.7472 23873TIP3 H228194 4.099 10.696 3.374 0.9244 0.3690 1.2463 23874TIP3 OH228195 9.725 11.097 2.548 0.2581 0.3451 -0.1580 23874TIP3 H128196 9.805 11.144 2.573 -0.1246 0.3437 1.1399 23874TIP3 H228197 9.676 11.159 2.495 0.5864 0.7623 0.0215 23875TIP3 OH228198 4.136 0.450 2.401 0.1456 -0.2682 0.4453 23875TIP3 H128199 4.162 0.485 2.487 -2.3529 -0.2219 1.2797 23875TIP3 H228200 4.080 0.519 2.364 -2.1218 -1.8685 0.6474 23876TIP3 OH228201 4.947 2.919 1.707 -0.3366 0.1401 -0.4605 23876TIP3 H128202 4.947 2.986 1.639 0.2697 -0.4206 -1.0313 23876TIP3 H228203 4.860 2.924 1.746 -0.5630 0.7220 -1.0256 23877TIP3 OH228204 2.156 8.246 12.705 0.4767 0.6322 -0.4351 23877TIP3 H128205 2.086 8.184 12.730 2.2668 -0.5439 2.0926 23877TIP3 H228206 2.207 8.199 12.639 0.2817 0.5301 -0.5160 23878TIP3 OH228207 8.142 1.556 3.176 0.4010 -0.1609 0.2473 23878TIP3 H128208 8.139 1.545 3.271 -0.5336 1.5344 0.4426 23878TIP3 H228209 8.160 1.649 3.163 -0.4640 -0.1788 -1.2351 23879TIP3 OH228210 5.188 4.128 2.728 0.7838 0.7343 -0.2296 23879TIP3 H128211 5.196 4.167 2.815 1.3607 3.1603 -1.3048 23879TIP3 H228212 5.236 4.187 2.670 2.1673 -1.8701 -1.9416 23880TIP3 OH228213 3.347 5.372 9.818 -0.0050 0.1928 0.1976 23880TIP3 H128214 3.310 5.364 9.906 1.7265 2.7435 1.2713 23880TIP3 H228215 3.441 5.382 9.832 0.5072 -0.7079 -2.0792 23881TIP3 OH228216 7.585 7.815 1.793 0.3589 -0.0413 -0.0532 23881TIP3 H128217 7.606 7.785 1.881 -0.8412 0.6598 0.4962 23881TIP3 H228218 7.617 7.906 1.790 0.7835 -0.1983 -0.4992 23882TIP3 OH228219 2.407 1.413 12.911 0.6245 -0.1934 0.4509 23882TIP3 H128220 2.429 1.455 12.827 -0.6966 2.7258 1.4222 23882TIP3 H228221 2.319 1.378 12.898 0.0823 0.9941 0.8238 23883TIP3 OH228222 6.873 4.133 5.197 -0.3755 0.4928 -0.0360 23883TIP3 H128223 6.894 4.040 5.207 -0.8880 0.3829 0.0711 23883TIP3 H228224 6.784 4.133 5.162 0.2080 0.9124 -1.6054 23884TIP3 OH228225 1.379 0.556 2.856 -0.2236 -0.2403 0.4570 23884TIP3 H128226 1.295 0.594 2.833 0.3647 0.4175 -0.7166 23884TIP3 H228227 1.422 0.624 2.908 -1.0684 -1.2525 2.6002 23885TIP3 OH228228 6.453 0.866 9.805 -0.2943 -0.0700 0.3279 23885TIP3 H128229 6.440 0.832 9.716 1.0672 1.6201 -0.6019 23885TIP3 H228230 6.410 0.952 9.803 3.5599 2.0950 -0.3230 23886TIP3 OH228231 1.001 6.575 2.801 0.2693 0.0096 -0.1200 23886TIP3 H128232 0.964 6.569 2.889 1.3273 -0.2135 0.3291 23886TIP3 H228233 1.080 6.629 2.812 1.6236 -1.8143 -0.5032 23887TIP3 OH228234 3.125 1.092 0.063 0.1679 0.0486 0.1766 23887TIP3 H128235 3.161 1.028 0.002 0.7489 -0.4004 0.9693 23887TIP3 H228236 3.190 1.098 0.133 -0.3112 0.8199 0.5713 23888TIP3 OH228237 1.947 10.982 3.690 0.7308 0.1508 -0.3914 23888TIP3 H128238 2.013 11.020 3.631 0.8542 0.7223 0.0943 23888TIP3 H228239 1.984 10.996 3.778 -0.7625 1.9820 0.0100 23889TIP3 OH228240 1.322 9.355 9.776 0.0798 0.4142 -0.2527 23889TIP3 H128241 1.339 9.412 9.851 0.0229 1.8809 -1.3117 23889TIP3 H228242 1.396 9.370 9.717 -0.0294 -0.4888 -0.6340 23890TIP3 OH228243 2.322 6.652 11.311 -0.5120 0.0692 -0.0602 23890TIP3 H128244 2.295 6.740 11.337 0.1904 1.1322 -2.6091 23890TIP3 H228245 2.416 6.649 11.329 -0.5172 -0.1296 -0.0577 23891TIP3 OH228246 10.401 2.729 0.654 -0.1172 0.3595 -0.2581 23891TIP3 H128247 10.442 2.688 0.577 0.4594 -0.7404 0.6106 23891TIP3 H228248 10.323 2.772 0.619 0.7147 0.8086 -1.6303 23892TIP3 OH228249 10.501 10.210 3.615 -0.1517 0.0769 -0.1799 23892TIP3 H128250 10.466 10.135 3.663 -0.7843 -0.0648 -0.8392 23892TIP3 H228251 10.581 10.234 3.662 0.9566 -2.0260 -0.8813 23893TIP3 OH228252 2.509 4.780 12.289 -0.2862 0.6230 -0.0736 23893TIP3 H128253 2.490 4.707 12.231 1.4743 -0.2149 0.3284 23893TIP3 H228254 2.603 4.772 12.308 -0.5949 1.4300 2.0938 23894TIP3 OH228255 10.474 8.201 4.183 -0.1550 0.9586 -0.9162 23894TIP3 H128256 10.475 8.168 4.273 1.2917 -0.0884 -1.2685 23894TIP3 H228257 10.395 8.253 4.177 -1.8935 -1.3920 0.0925 23895TIP3 OH228258 2.972 2.895 12.241 0.0476 0.5470 -0.9395 23895TIP3 H128259 2.935 2.933 12.162 -0.0005 0.0941 -1.1398 23895TIP3 H228260 2.979 2.801 12.221 -0.1692 0.3962 -0.3338 23896TIP3 OH228261 9.059 0.582 3.750 0.0418 -0.2915 -0.3163 23896TIP3 H128262 9.054 0.590 3.655 2.6605 -1.0718 -0.6009 23896TIP3 H228263 9.089 0.668 3.780 -0.0351 -0.2729 -0.2941 23897TIP3 OH228264 6.095 0.362 11.463 0.0459 -0.1094 -0.0695 23897TIP3 H128265 6.060 0.304 11.531 -1.1885 0.2751 -0.3506 23897TIP3 H228266 6.153 0.307 11.411 -0.3814 -0.8569 0.2321 23898TIP3 OH228267 4.370 10.594 4.185 -0.1130 0.2466 0.3652 23898TIP3 H128268 4.275 10.608 4.192 -0.0868 0.5891 0.0316 23898TIP3 H228269 4.378 10.505 4.151 -0.3071 0.0590 0.8032 23899TIP3 OH228270 3.785 11.496 2.282 -0.5406 0.1408 0.1662 23899TIP3 H128271 3.829 11.518 2.364 0.8805 0.5630 -0.6651 23899TIP3 H228272 3.846 11.526 2.214 -1.2950 -0.9665 -1.0353 23900TIP3 OH228273 11.128 5.161 2.201 0.0185 0.3692 -0.1322 23900TIP3 H128274 11.186 5.087 2.185 -2.6560 -2.1083 0.7831 23900TIP3 H228275 11.068 5.162 2.127 1.0383 2.8544 -1.0467 23901TIP3 OH228276 3.720 5.661 13.238 0.0575 0.2394 -0.7038 23901TIP3 H128277 3.643 5.627 13.283 -1.2160 1.1846 -2.0572 23901TIP3 H228278 3.788 5.596 13.254 -1.6226 -1.7531 -1.2393 23902TIP3 OH228279 2.398 0.970 11.744 -0.3396 -0.3604 0.4285 23902TIP3 H128280 2.391 0.906 11.674 -0.8916 -0.2486 0.3758 23902TIP3 H228281 2.313 0.968 11.787 -0.1623 -0.0937 0.8028 23903TIP3 OH228282 4.930 2.848 1.350 0.3549 -0.2908 0.3214 23903TIP3 H128283 4.863 2.908 1.318 -1.1197 -1.1237 1.6801 23903TIP3 H228284 5.013 2.892 1.333 -0.6138 1.4245 -0.1069 23904TIP3 OH228285 6.118 0.568 12.733 0.4789 -0.3068 -0.5646 23904TIP3 H128286 6.053 0.620 12.779 1.4558 -0.5457 1.1456 23904TIP3 H228287 6.088 0.569 12.642 -2.0890 -0.7117 0.1936 23905TIP3 OH228288 1.458 4.989 1.339 0.3367 0.3984 0.6812 23905TIP3 H128289 1.435 4.917 1.280 0.7247 -0.6779 1.7841 23905TIP3 H228290 1.377 5.005 1.389 0.1202 1.0433 0.1312 23906TIP3 OH228291 4.216 9.602 10.009 0.8760 0.0341 -0.7014 23906TIP3 H128292 4.139 9.639 10.054 1.1406 2.7605 -2.2813 23906TIP3 H228293 4.288 9.616 10.071 1.0554 2.8677 -1.3805 23907TIP3 OH228294 2.436 9.608 12.814 -0.2106 0.0920 0.2042 23907TIP3 H128295 2.375 9.556 12.762 -0.4006 -1.9775 2.3774 23907TIP3 H228296 2.380 9.667 12.864 -0.2415 -0.0365 0.3213 23908TIP3 OH228297 8.411 0.844 8.967 0.2468 0.1082 -0.0274 23908TIP3 H128298 8.496 0.889 8.957 0.4648 -0.2148 0.3315 23908TIP3 H228299 8.391 0.852 9.060 -0.3216 0.5393 -0.1819 23909TIP3 OH228300 2.161 3.452 13.234 -0.7524 -0.4486 -0.3428 23909TIP3 H128301 2.244 3.411 13.212 -0.3811 -0.5565 1.1211 23909TIP3 H228302 2.183 3.543 13.254 -0.9480 -0.5090 0.1798 23910TIP3 OH228303 2.928 4.566 9.597 -0.1229 -0.3285 0.1724 23910TIP3 H128304 2.896 4.498 9.656 -0.7730 -0.1517 0.0426 23910TIP3 H228305 2.878 4.644 9.621 0.7581 0.1588 0.4516 23911TIP3 OH228306 11.515 0.590 3.184 -0.1096 -0.5086 -0.1551 23911TIP3 H128307 11.466 0.650 3.127 -0.1750 -0.7727 -0.3797 23911TIP3 H228308 11.538 0.517 3.127 0.0008 -0.6811 0.1106 23912TIP3 OH228309 4.113 4.091 11.108 -0.4908 -0.1563 -0.7369 23912TIP3 H128310 4.112 4.086 11.204 -0.9824 -0.2748 -0.7427 23912TIP3 H228311 4.174 4.023 11.081 1.5066 1.4283 -0.4437 23913TIP3 OH228312 6.510 8.002 10.744 0.7063 0.3322 0.6225 23913TIP3 H128313 6.495 7.916 10.785 1.6843 1.0735 2.6373 23913TIP3 H228314 6.515 7.983 10.650 -0.9240 -1.5483 0.8513 23914TIP3 OH228315 10.611 0.411 11.073 -0.6244 -0.2930 -0.7296 23914TIP3 H128316 10.650 0.331 11.107 -0.3876 -0.7156 -1.9603 23914TIP3 H228317 10.583 0.459 11.151 1.6284 -0.3274 0.1596 23915TIP3 OH228318 10.560 8.660 8.986 -0.1924 0.2081 0.5509 23915TIP3 H128319 10.599 8.673 9.073 1.2389 -0.0995 -0.0257 23915TIP3 H228320 10.632 8.676 8.925 -1.3982 1.3528 -0.6417 23916TIP3 OH228321 5.682 9.534 2.013 -0.0017 0.6075 -0.0457 23916TIP3 H128322 5.738 9.483 2.072 1.3680 -1.9290 -3.2035 23916TIP3 H228323 5.739 9.557 1.940 -2.2330 0.9378 -1.7999 23917TIP3 OH228324 1.470 10.650 1.749 0.3688 0.6456 0.4418 23917TIP3 H128325 1.535 10.617 1.811 -2.0102 -0.7774 2.3639 23917TIP3 H228326 1.433 10.727 1.791 -1.0049 -0.1112 0.6914 23918TIP3 OH228327 4.694 1.672 10.366 -0.2802 -0.1279 0.4280 23918TIP3 H128328 4.639 1.739 10.325 -0.9782 -0.3834 0.9180 23918TIP3 H228329 4.726 1.619 10.293 -2.5208 -1.3485 0.2527 23919TIP3 OH228330 10.278 6.971 4.380 0.5543 0.2091 -0.9071 23919TIP3 H128331 10.234 7.038 4.433 -0.3495 -1.5064 0.6497 23919TIP3 H228332 10.340 6.930 4.441 0.5113 -0.8964 -1.5855 23920TIP3 OH228333 9.976 7.660 1.188 -0.3666 0.4414 -0.5277 23920TIP3 H128334 9.942 7.738 1.231 -0.5716 -0.7072 1.5509 23920TIP3 H228335 9.898 7.614 1.157 -0.5025 -0.3503 0.9005 23921TIP3 OH228336 4.429 7.012 13.152 -0.0113 -0.2692 0.7835 23921TIP3 H128337 4.362 6.950 13.179 -0.0659 0.1897 1.7775 23921TIP3 H228338 4.472 6.972 13.077 -2.1732 -0.0556 -0.6493 23922TIP3 OH228339 0.491 8.340 2.288 -0.1970 0.0329 -0.1515 23922TIP3 H128340 0.553 8.319 2.359 0.4795 0.7905 -0.5120 23922TIP3 H228341 0.512 8.277 2.219 -0.3010 -0.1608 -0.0103 23923TIP3 OH228342 8.350 9.588 4.565 -0.2485 -0.0894 -0.6673 23923TIP3 H128343 8.302 9.624 4.640 -0.8136 0.8414 -1.4513 23923TIP3 H228344 8.284 9.577 4.497 0.5448 0.7645 -1.6138 23924TIP3 OH228345 8.988 7.049 1.049 -0.1388 0.7881 -0.1194 23924TIP3 H128346 8.986 7.049 0.953 -1.6880 0.5343 -0.1060 23924TIP3 H228347 9.003 6.958 1.073 1.2012 0.9857 -0.0966 23925TIP3 OH228348 10.649 0.804 13.450 -0.2126 -0.0014 0.1301 23925TIP3 H128349 10.599 0.759 13.381 0.3892 -0.6538 0.1080 23925TIP3 H228350 10.609 0.775 13.532 0.8698 -1.4940 0.1705 23926TIP3 OH228351 1.647 0.629 13.118 -0.2341 -0.0221 -0.2351 23926TIP3 H128352 1.649 0.559 13.052 -0.4802 -0.2040 -0.0547 23926TIP3 H228353 1.554 0.641 13.136 -0.1483 -0.2565 0.3771 23927TIP3 OH228354 2.323 2.291 1.460 -0.1400 -0.1956 -0.2908 23927TIP3 H128355 2.271 2.219 1.495 -3.4096 0.8762 -2.4204 23927TIP3 H228356 2.330 2.353 1.532 -0.8200 -0.9239 0.4202 23928TIP3 OH228357 4.911 5.960 0.646 -0.0992 -0.5934 -0.0831 23928TIP3 H128358 4.975 6.027 0.671 0.0397 -1.0634 0.8867 23928TIP3 H228359 4.826 6.003 0.656 -0.0220 -0.6141 0.7594 23929TIP3 OH228360 7.778 11.207 1.162 -0.5947 -0.6895 0.5127 23929TIP3 H128361 7.704 11.261 1.133 -0.6612 -0.5985 0.8503 23929TIP3 H228362 7.838 11.268 1.204 -1.6272 -1.1323 2.8037 23930TIP3 OH228363 4.785 0.229 2.189 0.3623 0.0240 0.2352 23930TIP3 H128364 4.814 0.159 2.247 0.8407 0.0662 0.0472 23930TIP3 H228365 4.692 0.212 2.176 -0.0559 0.6698 1.9514 23931TIP3 OH228366 1.751 7.878 4.128 0.2773 -0.0996 0.1770 23931TIP3 H128367 1.697 7.912 4.057 0.7854 -1.2914 -0.8374 23931TIP3 H228368 1.744 7.942 4.198 -3.1312 -0.5940 0.4327 23932TIP3 OH228369 1.027 6.979 3.484 0.1772 0.0320 -0.3110 23932TIP3 H128370 1.107 7.029 3.466 0.3499 -0.5365 -1.2131 23932TIP3 H228371 0.957 7.042 3.469 0.4138 0.1957 -0.7672 23933TIP3 OH228372 1.292 7.757 11.174 -0.1282 -0.1500 0.1379 23933TIP3 H128373 1.350 7.709 11.232 -0.7375 -0.4299 0.5250 23933TIP3 H228374 1.270 7.837 11.223 -0.3390 -0.2052 0.1333 23934TIP3 OH228375 3.777 4.031 9.475 -0.3994 0.4051 0.5273 23934TIP3 H128376 3.751 4.108 9.423 1.1998 1.0367 0.6212 23934TIP3 H228377 3.715 3.963 9.449 -0.3660 1.0370 -1.3422 23935TIP3 OH228378 4.512 1.943 2.994 0.4630 0.4567 0.0343 23935TIP3 H128379 4.484 1.887 3.066 0.5498 -0.0679 -0.3381 23935TIP3 H228380 4.548 2.021 3.037 -1.9607 1.3865 0.5394 23936TIP3 OH228381 6.971 1.876 0.041 0.1880 0.4768 0.6522 23936TIP3 H128382 6.984 1.959 0.087 1.4925 0.2671 0.7144 23936TIP3 H228383 7.000 1.809 0.103 -1.1785 -0.0732 0.7309 23937TIP3 OH228384 0.089 9.837 11.026 -0.1989 0.0707 -0.1039 23937TIP3 H128385 0.069 9.787 11.105 0.0530 -0.5607 -0.4310 23937TIP3 H228386 0.173 9.801 10.995 -0.9409 -0.6357 -1.3972 23938TIP3 OH228387 9.309 3.295 4.882 0.5104 -0.2708 -0.2396 23938TIP3 H128388 9.342 3.287 4.971 2.0072 -0.1171 -0.7594 23938TIP3 H228389 9.355 3.370 4.845 -0.9467 0.3962 -0.8023 23939TIP3 OH228390 2.666 0.309 2.146 -0.0544 0.8792 0.4075 23939TIP3 H128391 2.754 0.345 2.140 -0.3263 1.8819 1.9171 23939TIP3 H228392 2.617 0.356 2.079 0.7509 -0.4105 -1.1436 23940TIP3 OH228393 7.877 10.128 10.828 0.1347 -0.0199 -0.0997 23940TIP3 H128394 7.834 10.042 10.837 2.2613 -1.1367 0.0860 23940TIP3 H228395 7.888 10.159 10.918 -2.5993 1.5722 -0.2184 23941TIP3 OH228396 11.252 9.516 2.730 -0.1490 0.2913 0.0088 23941TIP3 H128397 11.311 9.488 2.800 -1.2054 -1.3252 0.3258 23941TIP3 H228398 11.278 9.462 2.655 -1.0656 -0.2876 0.0952 23942TIP3 OH228399 6.823 10.668 0.730 -0.0542 0.5911 0.5446 23942TIP3 H128400 6.759 10.722 0.778 -1.4537 0.3946 -1.0362 23942TIP3 H228401 6.854 10.605 0.795 -3.3292 -0.9406 0.8472 23943TIP3 OH228402 1.761 0.242 2.506 -0.1807 -0.3334 0.2169 23943TIP3 H128403 1.761 0.157 2.461 -1.2255 0.5874 -1.6823 23943TIP3 H228404 1.746 0.221 2.598 0.7207 -2.2582 -0.0379 23944TIP3 OH228405 5.181 6.267 9.071 0.2872 -0.1672 -0.2927 23944TIP3 H128406 5.247 6.298 9.009 1.0929 -1.9122 -0.3491 23944TIP3 H228407 5.231 6.227 9.142 -0.6925 -0.3066 0.3389 23945TIP3 OH228408 6.282 8.007 1.398 -0.3731 0.2681 0.1599 23945TIP3 H128409 6.288 7.957 1.316 -0.2194 -0.4590 0.6094 23945TIP3 H228410 6.324 8.090 1.378 1.9717 -0.8352 0.2160 23946TIP3 OH228411 3.170 5.390 11.463 -0.3048 0.8996 -0.1157 23946TIP3 H128412 3.160 5.465 11.521 -1.1425 0.8730 -0.2046 23946TIP3 H228413 3.218 5.423 11.388 0.0712 1.1364 0.2293 23947TIP3 OH228414 5.495 9.480 0.497 0.4272 0.8859 -0.3117 23947TIP3 H128415 5.534 9.568 0.498 -0.7122 1.4521 -1.9259 23947TIP3 H228416 5.401 9.495 0.484 0.1865 -0.5625 -0.4166 23948TIP3 OH228417 9.765 8.489 0.921 -0.2548 -0.0808 -0.0802 23948TIP3 H128418 9.712 8.431 0.866 0.7887 -0.4571 -0.7370 23948TIP3 H228419 9.831 8.524 0.861 -0.1907 0.9333 0.5586 23949TIP3 OH228420 10.358 4.414 11.473 0.3369 -0.0197 0.1846 23949TIP3 H128421 10.356 4.351 11.401 -0.6527 0.2817 -0.0743 23949TIP3 H228422 10.444 4.455 11.466 -0.5194 1.6175 -2.2680 23950TIP3 OH228423 1.370 7.186 0.228 0.0266 -0.1202 0.1352 23950TIP3 H128424 1.376 7.255 0.161 -0.2755 0.4257 0.6617 23950TIP3 H228425 1.299 7.130 0.198 -0.4724 0.4326 0.2834 23951TIP3 OH228426 1.695 5.216 11.625 0.5128 0.0184 0.6042 23951TIP3 H128427 1.720 5.232 11.716 -0.2542 -0.0256 0.8212 23951TIP3 H228428 1.648 5.295 11.599 -0.3050 -0.4586 0.6178 23952TIP3 OH228429 5.784 1.566 13.324 -0.0965 0.1128 0.0747 23952TIP3 H128430 5.790 1.514 13.403 -2.9041 -0.4953 -0.0051 23952TIP3 H228431 5.839 1.643 13.341 0.1349 -0.4735 2.2001 23953TIP3 OH228432 5.413 10.069 0.026 -0.4703 -0.5723 -0.0022 23953TIP3 H128433 5.461 10.046 0.106 -0.2754 0.9779 0.3500 23953TIP3 H228434 5.332 10.109 0.057 -1.7724 -2.5942 -0.6044 23954TIP3 OH228435 11.029 9.385 10.336 -0.1648 -0.0919 0.2178 23954TIP3 H128436 11.112 9.427 10.318 0.7830 -1.0429 2.1270 23954TIP3 H228437 10.990 9.435 10.407 -2.0715 1.3346 -1.6911 23955TIP3 OH228438 9.320 0.184 2.570 0.4905 -0.2433 0.6362 23955TIP3 H128439 9.326 0.210 2.662 -0.1393 0.9651 0.3663 23955TIP3 H228440 9.270 0.255 2.529 1.6262 -0.2521 -0.8345 23956TIP3 OH228441 11.330 5.795 9.938 -0.3564 0.3011 0.4365 23956TIP3 H128442 11.282 5.764 10.014 -0.9542 0.1688 0.0065 23956TIP3 H228443 11.420 5.766 9.953 -0.5785 -0.1989 0.8304 23957TIP3 OH228444 3.970 9.750 12.395 -0.3730 -0.0334 0.1596 23957TIP3 H128445 3.878 9.753 12.421 -0.2791 -2.0514 0.9066 23957TIP3 H228446 4.015 9.800 12.462 -0.9303 1.1832 -0.3485 23958TIP3 OH228447 10.372 6.307 2.000 0.4090 -0.0657 0.4702 23958TIP3 H128448 10.423 6.352 1.933 1.6651 -2.1083 -0.0251 23958TIP3 H228449 10.281 6.313 1.969 0.7233 0.8500 -0.3073 23959TIP3 OH228450 0.543 11.286 12.589 -0.6025 0.6338 -0.1641 23959TIP3 H128451 0.532 11.265 12.497 1.1180 0.7475 -0.4165 23959TIP3 H228452 0.468 11.244 12.632 -0.9482 -0.1556 -1.4921 23960TIP3 OH228453 2.487 4.798 3.829 0.4549 -0.1027 0.0112 23960TIP3 H128454 2.502 4.846 3.910 -1.5338 -0.9371 0.9423 23960TIP3 H228455 2.519 4.709 3.848 0.0345 -0.2863 -0.1212 23961TIP3 OH228456 3.764 10.846 12.041 -0.2607 -0.3991 -0.7215 23961TIP3 H128457 3.706 10.880 11.973 0.1408 -1.8150 -1.8112 23961TIP3 H228458 3.850 10.843 12.000 0.3995 0.5761 0.5150 23962TIP3 OH228459 10.217 1.470 12.006 0.0715 0.0001 -0.3459 23962TIP3 H128460 10.157 1.536 11.971 1.2630 1.3562 0.0731 23962TIP3 H228461 10.303 1.510 11.998 0.5141 0.0171 3.2194 23963TIP3 OH228462 3.587 0.333 3.421 -0.2161 0.6046 0.0235 23963TIP3 H128463 3.530 0.325 3.498 1.7531 -1.0618 1.4603 23963TIP3 H228464 3.534 0.303 3.348 -1.9830 1.7013 0.8037 23964TIP3 OH228465 1.085 10.315 12.514 -0.5016 -0.5712 -0.1685 23964TIP3 H128466 1.070 10.220 12.512 -1.1481 -0.4882 0.2691 23964TIP3 H228467 0.997 10.352 12.513 -0.2422 0.0735 -1.9616 23965TIP3 OH228468 8.841 7.347 0.323 -0.2787 -0.4553 -0.4666 23965TIP3 H128469 8.905 7.415 0.300 -0.8983 0.7844 1.2477 23965TIP3 H228470 8.757 7.387 0.303 -0.8044 0.3440 2.7858 23966TIP3 OH228471 0.448 2.475 2.921 0.2699 -0.0390 0.0042 23966TIP3 H128472 0.535 2.505 2.947 0.0134 1.0944 -0.4082 23966TIP3 H228473 0.390 2.507 2.990 0.1941 -0.9488 0.3729 23967TIP3 OH228474 2.772 4.219 4.051 0.0449 0.2497 -0.2737 23967TIP3 H128475 2.683 4.236 4.082 -0.0236 1.1871 -0.9418 23967TIP3 H228476 2.820 4.300 4.071 0.6797 -0.1320 -0.1988 23968TIP3 OH228477 3.983 11.101 9.143 0.0465 0.2667 0.6720 23968TIP3 H128478 3.990 11.107 9.048 -0.8562 -1.0083 0.5073 23968TIP3 H228479 4.027 11.179 9.175 0.1615 0.8301 -0.7998 23969TIP3 OH228480 2.195 1.657 12.263 -0.3460 0.2266 0.0365 23969TIP3 H128481 2.142 1.680 12.339 1.4565 1.5701 0.9755 23969TIP3 H228482 2.213 1.742 12.221 1.1411 -0.1650 -0.1576 23970TIP3 OH228483 11.154 10.437 11.941 0.6266 -0.8074 0.1871 23970TIP3 H128484 11.150 10.494 11.864 -2.2150 -0.8051 0.2072 23970TIP3 H228485 11.173 10.495 12.014 0.3339 -0.2855 -0.1438 23971TIP3 OH228486 2.199 4.256 3.863 -0.6362 -0.1847 0.1165 23971TIP3 H128487 2.199 4.313 3.940 -1.3853 1.1084 -0.8086 23971TIP3 H228488 2.286 4.215 3.863 1.2777 3.4788 -0.9748 23972TIP3 OH228489 9.445 10.232 1.922 -0.4361 0.5934 -0.2517 23972TIP3 H128490 9.383 10.173 1.879 -0.5729 -0.3369 1.1550 23972TIP3 H228491 9.514 10.174 1.956 2.0821 1.7120 -3.0343 23973TIP3 OH228492 2.517 0.436 3.522 0.0524 0.0015 -0.6781 23973TIP3 H128493 2.556 0.395 3.444 -0.4507 1.7296 -1.8942 23973TIP3 H228494 2.431 0.465 3.492 0.9656 3.3376 -0.4041 23974TIP3 OH228495 1.560 10.722 1.190 -0.0374 -0.2117 0.0535 23974TIP3 H128496 1.560 10.674 1.107 -1.4654 -1.8708 0.9653 23974TIP3 H228497 1.487 10.784 1.182 -0.2827 -0.4909 0.1479 23975TIP3 OH228498 7.099 5.626 0.190 0.2769 0.1802 0.9094 23975TIP3 H128499 7.057 5.712 0.192 0.3492 0.2515 -0.0625 23975TIP3 H228500 7.032 5.567 0.155 0.3525 -0.0881 1.2066 23976TIP3 OH228501 3.491 10.701 10.636 0.2334 -0.1215 0.0798 23976TIP3 H128502 3.556 10.648 10.591 -1.0594 -1.2441 -0.4944 23976TIP3 H228503 3.480 10.659 10.721 0.9941 0.6846 0.6056 23977TIP3 OH228504 9.859 8.824 1.071 0.1514 0.4920 -0.2068 23977TIP3 H128505 9.790 8.767 1.104 0.0915 0.7582 0.1387 23977TIP3 H228506 9.911 8.769 1.013 -1.2419 0.6747 -1.6975 23978TIP3 OH228507 8.668 2.710 1.770 1.0931 -0.4494 -0.5360 23978TIP3 H128508 8.598 2.760 1.727 1.2696 1.5295 1.3520 23978TIP3 H228509 8.621 2.646 1.824 0.8351 -1.1503 -1.5537 23979TIP3 OH228510 4.168 7.127 10.732 -0.9526 -0.0727 0.4655 23979TIP3 H128511 4.257 7.148 10.705 -0.8852 -1.2732 -0.3250 23979TIP3 H228512 4.122 7.211 10.734 -1.2191 0.1385 -4.2941 23980TIP3 OH228513 0.372 8.138 11.754 0.0890 0.2309 -0.6506 23980TIP3 H128514 0.395 8.125 11.662 -0.8321 1.6211 -1.0996 23980TIP3 H228515 0.398 8.056 11.797 -0.8961 -1.0701 -2.4210 23981TIP3 OH228516 7.688 8.525 11.628 -0.6617 0.6073 0.4679 23981TIP3 H128517 7.687 8.619 11.610 3.0245 0.5675 -0.8842 23981TIP3 H228518 7.713 8.485 11.545 -0.3510 -1.3762 1.4567 23982TIP3 OH228519 0.282 5.241 0.661 -0.7789 -0.0603 0.0610 23982TIP3 H128520 0.328 5.250 0.745 -0.0513 1.3719 -0.4537 23982TIP3 H228521 0.334 5.177 0.613 -1.7642 -1.6539 1.0375 23983TIP3 OH228522 11.261 4.983 4.421 -0.0735 -0.7691 0.1201 23983TIP3 H128523 11.252 5.046 4.492 0.2392 -0.5056 -0.0756 23983TIP3 H228524 11.351 4.951 4.427 -0.3217 -1.4362 0.4156 23984TIP3 OH228525 10.374 8.973 13.284 -0.4521 0.1774 -0.7583 23984TIP3 H128526 10.298 8.936 13.238 -0.3637 -1.2248 0.1747 23984TIP3 H228527 10.361 8.947 13.375 0.9508 0.2629 -0.5249 23985TIP3 OH228528 4.367 3.900 12.206 0.5587 -0.5616 0.0763 23985TIP3 H128529 4.390 3.871 12.118 -0.6963 -0.7000 -0.2136 23985TIP3 H228530 4.451 3.924 12.246 1.2714 -1.6640 -0.7247 23986TIP3 OH228531 4.028 6.521 2.392 0.5043 -0.3598 -0.1206 23986TIP3 H128532 4.009 6.547 2.302 -1.7203 2.1009 0.9077 23986TIP3 H228533 4.122 6.534 2.402 0.7292 -0.3168 -1.9701 23987TIP3 OH228534 10.864 6.767 0.168 0.0128 0.3365 -0.1282 23987TIP3 H128535 10.823 6.711 0.102 -0.3248 1.8353 -1.2291 23987TIP3 H228536 10.796 6.829 0.193 1.2163 2.1820 -1.1931 23988TIP3 OH228537 1.654 3.691 11.342 -0.4065 -0.8879 0.6046 23988TIP3 H128538 1.709 3.615 11.322 -2.5991 -2.0662 -1.4310 23988TIP3 H228539 1.699 3.765 11.300 -0.2540 -1.7820 -0.8858 23989TIP3 OH228540 3.299 3.536 9.926 -0.0935 0.0245 -0.6438 23989TIP3 H128541 3.370 3.499 9.978 2.3466 0.4995 -3.4081 23989TIP3 H228542 3.312 3.631 9.931 -1.8785 0.2603 0.4851 23990TIP3 OH228543 1.446 10.228 0.725 0.8974 0.0284 0.3127 23990TIP3 H128544 1.359 10.255 0.754 0.1495 -0.6926 -1.1789 23990TIP3 H228545 1.505 10.263 0.792 -0.5251 0.5049 1.3706 23991TIP3 OH228546 6.508 1.822 10.409 0.4850 0.3536 0.2995 23991TIP3 H128547 6.513 1.753 10.343 2.2127 1.3580 -0.6863 23991TIP3 H228548 6.543 1.783 10.489 2.5196 0.3642 -0.5401 23992TIP3 OH228549 9.500 10.016 1.391 -0.1972 0.5490 0.0184 23992TIP3 H128550 9.485 9.934 1.342 0.4812 0.5670 -0.2341 23992TIP3 H228551 9.591 10.038 1.372 -0.5143 1.6293 -0.3035 23993TIP3 OH228552 10.355 4.798 13.142 0.1792 0.3268 -0.1729 23993TIP3 H128553 10.278 4.826 13.191 1.9482 3.1385 1.2558 23993TIP3 H228554 10.348 4.844 13.058 0.7181 1.4039 0.3441 23994TIP3 OH228555 2.467 0.647 12.839 0.3401 -0.1526 -0.5313 23994TIP3 H128556 2.454 0.619 12.748 -1.7112 1.4393 -0.8266 23994TIP3 H228557 2.380 0.676 12.867 1.1765 0.5122 1.5489 23995TIP3 OH228558 2.518 0.119 0.670 -0.1624 -0.2445 0.2718 23995TIP3 H128559 2.560 0.203 0.652 -0.7729 0.6379 2.6516 23995TIP3 H228560 2.437 0.122 0.618 0.5090 -0.0349 -0.8042 23996TIP3 OH228561 2.612 10.674 4.465 0.5611 0.9365 0.5411 23996TIP3 H128562 2.539 10.702 4.519 0.4100 2.2063 -0.2761 23996TIP3 H228563 2.679 10.645 4.527 -0.3538 0.4299 1.3140 23997TIP3 OH228564 2.667 6.001 12.652 -0.1067 -0.1630 0.0420 23997TIP3 H128565 2.580 5.966 12.672 0.6270 -0.1914 3.7756 23997TIP3 H228566 2.662 6.094 12.676 0.9844 -0.2452 0.6397 23998TIP3 OH228567 7.223 0.732 3.710 -0.1300 0.1974 -0.8408 23998TIP3 H128568 7.223 0.799 3.778 -2.3152 0.5982 -1.1484 23998TIP3 H228569 7.259 0.654 3.753 0.6847 1.0545 0.0705 23999TIP3 OH228570 4.110 6.588 12.363 -0.3515 0.5225 -0.2285 23999TIP3 H128571 4.113 6.667 12.308 -0.2073 -1.0341 -2.6113 23999TIP3 H228572 4.198 6.551 12.356 -1.0637 -1.0975 -1.1767 24000TIP3 OH228573 2.300 10.837 12.476 -0.4477 0.1797 -0.3540 24000TIP3 H128574 2.273 10.927 12.457 2.3346 1.4557 1.1001 24000TIP3 H228575 2.286 10.789 12.395 -2.1089 1.8667 -1.1317 24001TIP3 OH228576 1.451 6.277 13.516 0.0478 -0.4522 -0.1494 24001TIP3 H128577 1.536 6.317 13.500 -0.4627 0.5340 -0.4632 24001TIP3 H228578 1.434 6.290 13.609 -1.6304 3.2441 -0.8022 24002TIP3 OH228579 6.975 4.352 1.096 0.2099 -0.7291 -0.5333 24002TIP3 H128580 6.953 4.441 1.122 -0.1273 -0.6103 -1.1948 24002TIP3 H228581 7.004 4.309 1.177 1.1081 0.1884 -0.3508 24003TIP3 OH228582 5.375 0.110 0.437 -0.1563 -0.0048 0.2697 24003TIP3 H128583 5.290 0.114 0.481 0.3576 1.0547 1.2047 24003TIP3 H228584 5.367 0.171 0.363 -0.7926 -1.2797 -0.7597 24004TIP3 OH228585 3.017 10.257 4.698 0.5698 -0.6794 -0.0722 24004TIP3 H128586 2.935 10.245 4.746 0.9404 1.7170 1.3394 24004TIP3 H228587 2.990 10.287 4.612 -0.0569 -3.4846 -0.9748 24005TIP3 OH228588 4.177 0.452 2.686 -0.2188 0.5851 0.5045 24005TIP3 H128589 4.225 0.453 2.769 -0.3980 0.5900 0.6085 24005TIP3 H228590 4.085 0.450 2.712 -0.4405 -5.1672 0.4848 24006TIP3 OH228591 4.335 1.037 10.168 -0.3630 -0.2767 -0.7056 24006TIP3 H128592 4.278 1.018 10.094 -0.4301 -1.4412 -0.3694 24006TIP3 H228593 4.313 0.971 10.234 1.6697 -1.0781 -0.7434 24007TIP3 OH228594 0.029 0.161 0.189 0.5044 0.4269 0.4539 24007TIP3 H128595 -0.053 0.206 0.169 0.4437 1.2811 2.4052 24007TIP3 H228596 0.081 0.226 0.235 1.7910 -0.4999 0.3563 24008TIP3 OH228597 6.224 10.892 11.627 -0.6202 0.9132 -0.1679 24008TIP3 H128598 6.183 10.979 11.629 -2.0800 0.2875 -1.2062 24008TIP3 H228599 6.156 10.834 11.593 0.9668 -0.2854 -1.4492 24009TIP3 OH228600 1.915 6.738 1.382 -0.0796 0.1808 0.0024 24009TIP3 H128601 1.950 6.760 1.296 -1.7042 -0.4760 -0.8729 24009TIP3 H228602 1.853 6.667 1.365 -0.2056 -0.1761 1.7662 24010TIP3 OH228603 11.039 7.607 13.540 -0.5888 0.3926 -0.3795 24010TIP3 H128604 11.083 7.605 13.625 -1.9523 -0.6017 0.3335 24010TIP3 H228605 11.105 7.641 13.480 1.3121 -1.4469 0.5482 24011TIP3 OH228606 3.483 11.435 11.640 -0.8953 -0.4271 -0.0781 24011TIP3 H128607 3.532 11.374 11.695 -0.1497 -0.7367 -1.0690 24011TIP3 H228608 3.464 11.509 11.698 2.9736 0.8934 -0.2529 24012TIP3 OH228609 10.662 7.794 2.044 0.0811 -0.5733 -0.3628 24012TIP3 H128610 10.603 7.759 2.110 -0.6452 -0.0793 -0.7308 24012TIP3 H228611 10.680 7.720 1.986 1.0494 -1.1174 0.5961 24013TIP3 OH228612 7.571 2.876 2.534 -0.0263 0.1112 -0.0697 24013TIP3 H128613 7.631 2.844 2.468 -0.7137 -1.0899 -0.1463 24013TIP3 H228614 7.624 2.933 2.590 0.6438 0.8580 -1.4124 24014TIP3 OH228615 1.026 4.692 10.030 -0.1400 0.2275 -0.1686 24014TIP3 H128616 1.049 4.782 10.054 -0.0382 0.0150 0.5410 24014TIP3 H228617 1.109 4.644 10.034 -0.3002 -0.0291 0.0386 24015TIP3 OH228618 4.981 1.726 13.543 -0.4646 0.3773 -0.0114 24015TIP3 H128619 5.009 1.767 13.462 -2.1795 1.8922 0.1068 24015TIP3 H228620 4.970 1.798 13.605 0.2836 -0.6908 1.4409 24016TIP3 OH228621 7.620 0.986 12.173 0.6273 -0.0123 -0.4909 24016TIP3 H128622 7.615 0.993 12.078 2.2565 -0.0655 -0.6088 24016TIP3 H228623 7.705 0.946 12.190 -0.6103 -2.2332 0.9154 24017TIP3 OH228624 0.895 1.928 4.888 0.0444 0.1490 0.3265 24017TIP3 H128625 0.938 1.877 4.957 0.1887 2.3567 1.9598 24017TIP3 H228626 0.825 1.975 4.932 0.3701 1.9252 -0.9425 24018TIP3 OH228627 3.653 4.786 9.594 -0.1150 0.3744 0.4281 24018TIP3 H128628 3.737 4.752 9.564 0.5135 0.5334 1.9250 24018TIP3 H228629 3.591 4.714 9.578 1.1251 -1.4501 3.2301 24019TIP3 OH228630 3.849 4.947 3.629 -0.4560 -0.3138 0.2143 24019TIP3 H128631 3.886 4.901 3.554 -1.9927 -0.7884 -0.2915 24019TIP3 H228632 3.792 4.883 3.671 -0.0419 0.1173 1.4948 24020TIP3 OH228633 3.204 10.548 3.737 0.3988 0.0531 -0.1406 24020TIP3 H128634 3.257 10.626 3.725 -0.6362 0.7456 -0.3613 24020TIP3 H228635 3.241 10.484 3.677 0.8273 0.6021 -0.4682 24021TIP3 OH228636 1.399 3.949 11.903 -0.0705 -0.0547 -0.5943 24021TIP3 H128637 1.329 3.925 11.843 0.4791 -0.6368 -1.0169 24021TIP3 H228638 1.433 4.032 11.869 -0.4732 0.1693 -0.4543 24022TIP3 OH228639 1.041 5.227 0.336 0.1668 0.3232 0.3366 24022TIP3 H128640 1.034 5.161 0.267 -1.4192 0.7967 -0.0025 24022TIP3 H228641 1.015 5.309 0.294 2.5241 1.2878 0.6384 24023TIP3 OH228642 6.938 2.738 11.600 0.9223 0.4381 -0.7811 24023TIP3 H128643 7.004 2.782 11.654 1.0422 2.3700 -2.3607 24023TIP3 H228644 6.901 2.808 11.546 -1.3259 -0.8759 -1.0756 24024TIP3 OH228645 7.925 2.137 0.999 0.7610 -0.5541 -0.1796 24024TIP3 H128646 7.965 2.086 1.069 -0.4762 0.6261 1.4841 24024TIP3 H228647 7.831 2.119 1.006 0.3114 1.6745 0.3254 24025TIP3 OH228648 8.674 8.973 9.533 -0.2083 0.5083 -0.3681 24025TIP3 H128649 8.600 8.912 9.540 -1.3065 1.6556 -1.4450 24025TIP3 H228650 8.715 8.951 9.450 0.8360 -0.2588 0.3197 24026TIP3 OH228651 5.483 4.595 1.156 -0.3401 0.4475 0.2218 24026TIP3 H128652 5.523 4.680 1.173 -0.5897 0.6359 -0.1258 24026TIP3 H228653 5.504 4.543 1.234 -0.7392 1.0325 0.7286 24027TIP3 OH228654 4.744 1.384 10.587 -0.1393 -0.0489 0.1365 24027TIP3 H128655 4.723 1.339 10.668 0.6928 -2.6308 -0.9676 24027TIP3 H228656 4.683 1.457 10.583 0.0696 0.4166 3.2314 24028TIP3 OH228657 5.397 3.137 11.422 -0.0737 -0.4340 0.0770 24028TIP3 H128658 5.408 3.211 11.363 -0.2888 0.1954 0.8039 24028TIP3 H228659 5.349 3.173 11.497 1.2873 -0.8803 1.2136 24029TIP3 OH228660 10.176 7.568 12.152 -0.2860 -0.4283 0.0926 24029TIP3 H128661 10.165 7.478 12.123 -0.6778 -0.2646 -0.2804 24029TIP3 H228662 10.169 7.620 12.072 -1.1791 0.0172 0.4446 24030TIP3 OH228663 3.470 9.945 3.242 -0.0099 -0.0888 -0.8782 24030TIP3 H128664 3.564 9.959 3.255 -0.1348 -0.8659 1.2729 24030TIP3 H228665 3.454 9.971 3.151 2.1300 0.7876 -1.0599 24031TIP3 OH228666 5.794 11.562 1.590 -0.1463 -0.0844 0.0133 24031TIP3 H128667 5.711 11.598 1.559 0.0502 -0.6478 -1.2095 24031TIP3 H228668 5.806 11.482 1.540 0.3526 -0.8704 1.3490 24032TIP3 OH228669 2.976 2.468 9.528 -0.0348 -0.1172 -0.3038 24032TIP3 H128670 2.989 2.560 9.550 -1.0598 0.2093 -1.0163 24032TIP3 H228671 2.996 2.421 9.609 0.9463 0.6796 -0.0555 24033TIP3 OH228672 4.849 6.375 1.206 -0.1259 -0.1117 0.2406 24033TIP3 H128673 4.799 6.342 1.281 -2.0410 0.5438 -0.6779 24033TIP3 H228674 4.839 6.307 1.139 1.2906 -0.5338 0.4071 24034TIP3 OH228675 3.963 11.243 9.728 0.3234 0.1406 -0.4364 24034TIP3 H128676 3.994 11.200 9.649 1.1209 -1.4434 0.6991 24034TIP3 H228677 4.030 11.225 9.794 -0.0830 1.8174 0.5152 24035TIP3 OH228678 2.457 1.831 9.532 0.1799 -0.6513 -0.7039 24035TIP3 H128679 2.501 1.811 9.615 0.3436 -1.2919 -0.9412 24035TIP3 H228680 2.526 1.823 9.466 0.7690 2.6499 -0.6508 24036TIP3 OH228681 9.615 4.634 2.309 0.4571 -0.0617 0.6353 24036TIP3 H128682 9.539 4.580 2.286 0.3018 0.1565 0.6422 24036TIP3 H228683 9.620 4.700 2.240 1.1369 -0.5775 0.1689 24037TIP3 OH228684 11.277 4.110 0.534 -0.0149 0.1251 -0.3473 24037TIP3 H128685 11.290 4.030 0.483 1.3866 0.1120 -0.0121 24037TIP3 H228686 11.221 4.083 0.607 -1.2288 -0.0708 -1.3205 24038TIP3 OH228687 1.466 10.469 2.729 0.1015 -0.5487 0.2183 24038TIP3 H128688 1.533 10.496 2.791 -0.0537 -1.1252 0.6456 24038TIP3 H228689 1.384 10.476 2.778 -0.0266 -0.9633 0.0638 24039TIP3 OH228690 0.564 1.473 11.412 -0.3307 0.9588 0.1614 24039TIP3 H128691 0.620 1.491 11.488 1.8963 -2.5987 -0.3952 24039TIP3 H228692 0.538 1.381 11.422 -1.1422 0.7832 -2.6511 24040TIP3 OH228693 8.721 10.042 1.594 0.3910 -0.2753 0.6162 24040TIP3 H128694 8.751 9.979 1.659 0.1978 -0.4686 0.5181 24040TIP3 H228695 8.754 10.126 1.625 -0.4483 -0.2347 1.4440 24041TIP3 OH228696 1.246 5.867 0.000 -0.2002 0.0141 0.4250 24041TIP3 H128697 1.245 5.957 0.033 -0.1386 -0.4333 1.6907 24041TIP3 H228698 1.338 5.851 -0.020 -0.3253 0.5002 -0.6123 24042TIP3 OH228699 1.363 1.989 1.961 0.1410 -0.0176 0.3494 24042TIP3 H128700 1.373 2.020 1.872 1.5851 -0.2551 0.4145 24042TIP3 H228701 1.354 2.068 2.014 0.6274 0.1657 0.1540 24043TIP3 OH228702 0.448 0.548 1.253 -0.6799 -0.3212 -0.2828 24043TIP3 H128703 0.469 0.519 1.342 -1.1282 0.3972 0.0721 24043TIP3 H228704 0.426 0.468 1.206 -2.2869 -0.5517 0.7809 24044TIP3 OH228705 10.209 3.705 3.730 -0.0394 0.0417 -0.4397 24044TIP3 H128706 10.179 3.729 3.643 1.4645 0.1703 -0.9602 24044TIP3 H228707 10.205 3.786 3.781 0.7077 0.3827 -0.8990 24045TIP3 OH228708 2.958 10.927 0.989 -0.2384 0.0523 -0.0625 24045TIP3 H128709 2.945 10.911 0.895 -0.2766 -0.6022 0.0481 24045TIP3 H228710 2.949 11.022 0.999 -1.7841 -0.0126 -0.4968 24046TIP3 OH228711 1.699 11.238 5.106 0.4335 -0.0104 0.4430 24046TIP3 H128712 1.692 11.145 5.085 -0.3043 0.3007 -0.7249 24046TIP3 H228713 1.619 11.258 5.154 0.1936 0.2023 -0.0377 24047TIP3 OH228714 11.477 1.915 2.556 0.1532 -0.6070 -0.4237 24047TIP3 H128715 11.482 2.000 2.512 0.7315 -1.4328 -2.0189 24047TIP3 H228716 11.496 1.935 2.648 -0.6126 1.1023 -0.5866 24048TIP3 OH228717 8.645 5.979 4.159 0.3738 0.0155 0.3275 24048TIP3 H128718 8.688 6.015 4.082 2.3734 -0.9949 0.9151 24048TIP3 H228719 8.703 5.909 4.190 -1.0635 -0.5572 1.9313 24049TIP3 OH228720 4.541 6.687 4.948 0.1630 -0.0629 -0.1969 24049TIP3 H128721 4.456 6.670 4.989 -0.2771 0.3989 -0.9008 24049TIP3 H228722 4.568 6.603 4.912 -0.5513 0.0443 -0.9925 24050TIP3 OH228723 5.238 10.582 1.136 -0.6697 -0.0694 0.2753 24050TIP3 H128724 5.181 10.540 1.201 -1.4415 2.0652 1.0586 24050TIP3 H228725 5.318 10.603 1.185 -0.2253 -0.7314 -0.1527 24051TIP3 OH228726 2.325 6.053 0.864 -0.1690 -0.2491 0.5951 24051TIP3 H128727 2.368 5.981 0.910 -0.6482 -1.7941 -1.2568 24051TIP3 H228728 2.235 6.023 0.851 -0.0642 0.1339 -1.2651 24052TIP3 OH228729 6.981 1.341 3.679 -0.4690 -0.3348 -0.2183 24052TIP3 H128730 7.041 1.312 3.610 -0.4517 -0.6405 -0.0795 24052TIP3 H228731 7.008 1.292 3.757 -0.4177 0.0906 0.0351 24053TIP3 OH228732 6.030 6.884 2.461 -0.2753 0.2162 0.2389 24053TIP3 H128733 5.963 6.940 2.501 -0.6978 0.0746 -0.2655 24053TIP3 H228734 6.005 6.795 2.486 0.8349 0.2843 1.6986 24054TIP3 OH228735 3.972 0.702 4.030 0.2218 -0.0317 -0.2027 24054TIP3 H128736 3.895 0.719 4.085 1.2009 -0.1009 1.2264 24054TIP3 H228737 3.948 0.738 3.944 -1.3666 0.0123 0.2291 24055TIP3 OH228738 2.397 8.063 3.891 -0.6049 -0.1668 -0.0020 24055TIP3 H128739 2.310 8.023 3.896 -0.5415 -0.1759 2.3041 24055TIP3 H228740 2.379 8.156 3.874 -0.8123 -0.7323 -3.6906 24056TIP3 OH228741 5.787 4.974 2.880 0.7786 -0.2838 0.4675 24056TIP3 H128742 5.826 4.895 2.844 0.7742 -0.9594 1.8618 24056TIP3 H228743 5.861 5.034 2.892 1.2500 -1.0749 1.8601 24057TIP3 OH228744 1.419 7.074 13.355 -0.0472 0.4763 0.6290 24057TIP3 H128745 1.376 7.051 13.272 0.0179 -0.8205 0.9359 24057TIP3 H228746 1.413 7.169 13.359 -2.5235 0.4095 0.4439 24058TIP3 OH228747 4.592 2.025 9.813 -0.6528 -0.3061 -0.2719 24058TIP3 H128748 4.551 2.062 9.734 1.3472 -0.7059 -1.5820 24058TIP3 H228749 4.524 1.970 9.851 -1.2222 -1.4114 -2.6635 24059TIP3 OH228750 4.762 3.872 13.126 0.2573 -0.2251 -0.4383 24059TIP3 H128751 4.834 3.911 13.076 -1.6856 0.3521 -2.9512 24059TIP3 H228752 4.713 3.821 13.063 -3.0715 1.5374 0.4653 24060TIP3 OH228753 6.477 4.635 0.716 0.0732 -1.2932 -0.3465 24060TIP3 H128754 6.508 4.577 0.647 0.5095 -1.3757 -0.0800 24060TIP3 H228755 6.395 4.595 0.745 -1.5578 0.1294 -2.6102 24061TIP3 OH228756 7.068 10.064 8.831 -0.7196 0.0716 -0.2984 24061TIP3 H128757 7.111 10.078 8.746 -0.2588 -0.0889 -0.0979 24061TIP3 H228758 6.975 10.057 8.810 -1.0576 3.2755 -0.4635 24062TIP3 OH228759 10.371 8.963 8.141 0.0889 -0.0242 -0.3633 24062TIP3 H128760 10.282 8.953 8.107 -0.9225 -1.1901 2.3329 24062TIP3 H228761 10.419 8.889 8.104 -0.2338 0.2273 -1.3044 24063TIP3 OH228762 2.365 0.925 2.257 -0.1690 -0.4635 -0.0630 24063TIP3 H128763 2.368 0.912 2.163 1.5060 1.5432 -0.3760 24063TIP3 H228764 2.439 0.875 2.291 1.6557 1.8232 -0.3778 24064TIP3 OH228765 8.123 2.703 3.937 0.4973 -0.0403 0.1383 24064TIP3 H128766 8.187 2.631 3.938 0.5796 0.0253 -0.2437 24064TIP3 H228767 8.164 2.772 3.988 1.0096 0.2331 -0.6224 24065TIP3 OH228768 9.537 0.646 9.495 -0.7079 0.2046 0.2012 24065TIP3 H128769 9.452 0.617 9.528 -1.8284 1.3773 -1.5298 24065TIP3 H228770 9.545 0.736 9.526 0.5316 -0.2954 1.4361 24066TIP3 OH228771 3.454 7.769 9.829 0.2449 0.5663 -0.1951 24066TIP3 H128772 3.421 7.730 9.909 0.9577 0.4208 0.0334 24066TIP3 H228773 3.537 7.724 9.812 -1.2119 -1.5247 -2.6076 24067TIP3 OH228774 1.517 5.328 4.982 -0.0938 0.3374 -1.1350 24067TIP3 H128775 1.612 5.319 4.978 -0.0650 -2.2714 1.4099 24067TIP3 H228776 1.484 5.266 4.917 0.0614 -1.6215 0.5485 24068TIP3 OH228777 4.823 3.705 1.405 -0.6795 0.2984 0.2214 24068TIP3 H128778 4.728 3.695 1.407 -0.6669 0.2827 1.5021 24068TIP3 H228779 4.841 3.780 1.462 0.1401 -0.2854 0.7584 24069TIP3 OH228780 1.588 7.388 1.983 0.4421 -0.5823 0.4502 24069TIP3 H128781 1.521 7.452 2.007 1.2537 0.1246 0.8948 24069TIP3 H228782 1.658 7.440 1.943 0.8391 -1.2713 0.2215 24070TIP3 OH228783 10.171 10.828 13.268 0.2872 -0.0308 -0.1201 24070TIP3 H128784 10.185 10.733 13.278 -1.8230 -0.6264 -1.9421 24070TIP3 H228785 10.258 10.866 13.281 1.5690 -2.3914 -1.0145 24071TIP3 OH228786 6.260 6.986 2.344 0.1444 0.4992 0.5657 24071TIP3 H128787 6.226 7.068 2.308 -1.9822 -0.0844 1.0967 24071TIP3 H228788 6.188 6.951 2.396 1.6616 -0.7980 1.8978 24072TIP3 OH228789 10.959 3.331 12.285 0.0588 0.2645 0.3334 24072TIP3 H128790 11.046 3.305 12.255 0.1359 -0.4941 1.1932 24072TIP3 H228791 10.946 3.284 12.366 -1.3480 0.0175 -0.0093 24073TIP3 OH228792 10.127 7.421 9.297 -0.1367 0.1793 0.3774 24073TIP3 H128793 10.174 7.504 9.295 -0.7555 0.5251 -0.9867 24073TIP3 H228794 10.105 7.408 9.389 0.4474 1.2421 0.6839 24074TIP3 OH228795 1.593 7.889 0.713 0.4879 -0.0247 0.8572 24074TIP3 H128796 1.556 7.973 0.685 0.0835 -1.1691 -2.6326 24074TIP3 H228797 1.685 7.895 0.688 0.3522 -0.7401 0.1455 24075TIP3 OH228798 8.193 0.987 1.345 -0.0941 -0.1908 -0.2749 24075TIP3 H128799 8.263 1.033 1.390 0.2188 0.2458 -1.1896 24075TIP3 H228800 8.201 1.014 1.254 -0.4241 -1.4061 -0.6841 24076TIP3 OH228801 5.386 0.798 11.937 -0.3094 -0.1538 0.0347 24076TIP3 H128802 5.372 0.864 11.869 -0.6458 -0.2865 -0.0270 24076TIP3 H228803 5.443 0.733 11.896 -0.7312 -0.3692 -0.2088 24077TIP3 OH228804 8.589 1.402 11.571 -0.6001 -0.0616 -0.3801 24077TIP3 H128805 8.653 1.333 11.550 -0.6490 -0.4016 0.5467 24077TIP3 H228806 8.586 1.456 11.492 3.7014 2.2758 0.7278 24078TIP3 OH228807 5.729 6.349 10.204 1.1249 -0.4391 0.2929 24078TIP3 H128808 5.676 6.429 10.200 0.9721 -0.5882 -1.1729 24078TIP3 H228809 5.811 6.378 10.245 1.1652 0.5549 -0.4280 24079TIP3 OH228810 10.457 8.313 12.117 -0.3888 -0.1619 0.9817 24079TIP3 H128811 10.497 8.273 12.040 -0.4057 0.0299 0.8720 24079TIP3 H228812 10.505 8.275 12.191 -0.9380 -0.9736 0.9224 24080TIP3 OH228813 8.029 10.708 2.304 -0.2941 0.2822 0.3811 24080TIP3 H128814 7.979 10.675 2.229 -1.0700 -0.5354 1.2249 24080TIP3 H228815 8.103 10.649 2.311 -1.1083 -0.6816 1.2359 24081TIP3 OH228816 5.277 8.715 2.434 -0.4908 -0.0228 0.5795 24081TIP3 H128817 5.218 8.724 2.359 1.0927 1.7657 -0.5372 24081TIP3 H228818 5.309 8.625 2.427 0.4104 0.4008 -1.5719 24082TIP3 OH228819 4.165 5.889 2.123 0.3587 0.6528 -0.5452 24082TIP3 H128820 4.138 5.799 2.141 0.4319 0.7221 -0.0849 24082TIP3 H228821 4.114 5.942 2.184 1.2022 0.8243 0.0236 24083TIP3 OH228822 1.448 3.488 1.420 -0.0083 -0.3421 -0.1009 24083TIP3 H128823 1.467 3.580 1.440 -0.1487 -0.3352 0.0029 24083TIP3 H228824 1.503 3.468 1.344 0.2838 -0.2727 0.0902 24084TIP3 OH228825 2.837 9.972 4.099 -0.1070 0.7280 0.0249 24084TIP3 H128826 2.841 10.048 4.041 -1.2989 -0.7218 -2.1119 24084TIP3 H228827 2.748 9.938 4.088 0.6893 -1.5613 0.0664 24085TIP3 OH228828 6.377 11.143 3.986 0.7204 0.3227 -0.4177 24085TIP3 H128829 6.436 11.152 4.061 -0.6859 0.5162 0.7118 24085TIP3 H228830 6.303 11.199 4.008 0.2064 0.2670 -1.9130 24086TIP3 OH228831 4.029 2.949 10.990 0.5520 -0.8739 -0.2828 24086TIP3 H128832 4.010 3.038 11.019 1.0604 -0.9169 0.2139 24086TIP3 H228833 4.080 2.960 10.910 2.1172 -0.6524 0.6876 24087TIP3 OH228834 10.540 3.007 9.831 -0.5368 -0.3359 -0.3161 24087TIP3 H128835 10.543 2.997 9.926 0.6998 -0.7731 -0.3797 24087TIP3 H228836 10.459 2.964 9.805 0.5308 -2.9075 0.2779 24088TIP3 OH228837 6.836 8.661 1.808 -0.2926 0.0685 -0.0477 24088TIP3 H128838 6.786 8.742 1.817 -1.4950 -0.6479 0.0420 24088TIP3 H228839 6.813 8.609 1.885 -1.3016 -1.2429 -1.1721 24089TIP3 OH228840 1.142 4.680 10.401 -0.2812 -0.2626 0.0278 24089TIP3 H128841 1.206 4.751 10.397 -0.6647 0.0306 -1.2861 24089TIP3 H228842 1.072 4.708 10.342 -0.3732 -1.8008 -0.6232 24090TIP3 OH228843 0.949 3.768 13.052 -0.5481 0.4093 -0.4220 24090TIP3 H128844 0.858 3.742 13.033 -0.1896 -0.6880 -0.7220 24090TIP3 H228845 0.976 3.708 13.121 0.4016 -0.2295 -1.3244 24091TIP3 OH228846 1.276 0.906 12.254 0.5944 0.3683 0.1188 24091TIP3 H128847 1.344 0.950 12.202 0.8956 -0.5849 -0.3227 24091TIP3 H228848 1.214 0.975 12.276 1.3238 1.1107 -0.1096 24092TIP3 OH228849 6.574 2.208 9.797 0.2220 -0.1939 -0.7173 24092TIP3 H128850 6.524 2.272 9.848 0.4085 -1.7095 1.5506 24092TIP3 H228851 6.528 2.203 9.713 0.1694 2.7721 -0.9686 24093TIP3 OH228852 1.756 7.165 2.143 0.1786 -0.4485 -0.1840 24093TIP3 H128853 1.723 7.158 2.054 0.0532 2.6264 -0.4890 24093TIP3 H228854 1.701 7.232 2.184 2.0344 0.2742 1.2700 24094TIP3 OH228855 11.577 1.217 0.987 -0.0285 0.1498 -0.1264 24094TIP3 H128856 11.616 1.162 0.919 -1.9215 -0.5341 -0.7086 24094TIP3 H228857 11.486 1.188 0.992 -1.0660 3.0979 -0.3028 24095TIP3 OH228858 3.298 8.070 8.860 -0.2750 -0.1318 0.2580 24095TIP3 H128859 3.246 8.130 8.807 -1.0367 -0.5334 0.5381 24095TIP3 H228860 3.332 8.124 8.931 -0.7239 0.0250 0.3545 24096TIP3 OH228861 0.458 1.581 1.754 -0.5148 -0.5077 0.0318 24096TIP3 H128862 0.403 1.549 1.682 0.5469 -0.5759 -0.7726 24096TIP3 H228863 0.498 1.661 1.720 0.8286 -1.1079 0.1272 24097TIP3 OH228864 9.060 3.975 11.523 -0.3326 -0.1708 -0.1125 24097TIP3 H128865 9.091 4.041 11.586 -1.0017 -0.3220 0.3961 24097TIP3 H228866 9.137 3.922 11.503 0.2211 0.7622 -0.5340 24098TIP3 OH228867 9.290 3.048 11.296 0.0597 0.3955 -0.1732 24098TIP3 H128868 9.230 2.994 11.245 -0.1743 0.0041 0.5081 24098TIP3 H228869 9.361 3.069 11.235 0.5971 -1.3877 -0.2228 24099TIP3 OH228870 0.660 5.661 9.433 0.0345 0.3450 -0.3793 24099TIP3 H128871 0.672 5.754 9.416 1.0462 0.5503 1.2810 24099TIP3 H228872 0.746 5.622 9.419 0.1867 0.0604 1.1656 24100TIP3 OH228873 3.662 9.343 12.219 0.4385 -0.1992 0.4188 24100TIP3 H128874 3.611 9.283 12.273 -1.1418 -0.3728 -1.1744 24100TIP3 H228875 3.603 9.369 12.149 1.6691 1.8086 0.0190 24101TIP3 OH228876 4.287 1.644 3.266 -0.2738 -0.6681 0.3243 24101TIP3 H128877 4.254 1.723 3.223 4.6623 0.8604 -1.3411 24101TIP3 H228878 4.316 1.587 3.195 0.8291 -1.6966 1.5328 24102TIP3 OH228879 3.424 5.785 1.740 0.2034 0.1869 0.5464 24102TIP3 H128880 3.345 5.839 1.731 0.6617 0.5942 -1.6482 24102TIP3 H228881 3.496 5.846 1.726 0.7525 -0.8705 -1.5586 24103TIP3 OH228882 2.951 0.645 8.915 0.2568 0.2028 -0.2079 24103TIP3 H128883 3.009 0.721 8.919 0.5049 -0.0333 1.3171 24103TIP3 H228884 2.862 0.682 8.910 0.2697 0.6606 2.0529 24104TIP3 OH228885 10.608 1.293 13.221 0.1734 -0.1014 -0.4793 24104TIP3 H128886 10.537 1.233 13.201 0.5870 -0.1030 -2.1313 24104TIP3 H228887 10.567 1.366 13.267 -0.0328 -2.5319 3.6291 24105TIP3 OH228888 2.293 6.279 3.086 -0.6667 -0.2930 0.1873 24105TIP3 H128889 2.367 6.237 3.041 -0.6187 -2.1343 1.8735 24105TIP3 H228890 2.335 6.340 3.147 -0.6602 0.6220 -0.7113 24106TIP3 OH228891 0.755 8.134 2.668 -0.0702 0.5828 0.3810 24106TIP3 H128892 0.845 8.104 2.663 -0.3306 -0.3976 1.2896 24106TIP3 H228893 0.727 8.116 2.758 -0.6898 2.3281 0.5859 24107TIP3 OH228894 11.134 11.289 1.551 0.2553 -0.1615 0.2260 24107TIP3 H128895 11.075 11.296 1.476 -1.8243 1.5608 1.9203 24107TIP3 H228896 11.125 11.198 1.580 -1.4532 0.0094 0.3175 24108TIP3 OH228897 0.161 6.740 3.861 0.1140 0.4775 0.0272 24108TIP3 H128898 0.190 6.649 3.867 -1.4806 -0.1605 -1.4577 24108TIP3 H228899 0.085 6.738 3.804 0.5683 2.8777 -0.7876 24109TIP3 OH228900 8.691 6.899 3.450 0.2476 -0.3613 0.4563 24109TIP3 H128901 8.658 6.986 3.471 0.3484 -0.7130 2.2938 24109TIP3 H228902 8.766 6.887 3.508 0.1955 -1.6927 0.2877 24110TIP3 OH228903 8.851 9.883 10.213 0.0153 0.0882 -0.4190 24110TIP3 H128904 8.806 9.911 10.134 -1.0687 -1.1500 -0.2722 24110TIP3 H228905 8.780 9.866 10.276 0.7324 -0.9625 0.1305 24111TIP3 OH228906 2.587 8.940 1.944 0.7505 0.3826 0.2211 24111TIP3 H128907 2.509 8.971 1.990 0.2424 1.2678 -1.1516 24111TIP3 H228908 2.604 9.008 1.878 1.3022 -0.9107 -1.0343 24112TIP3 OH228909 8.735 3.036 2.210 -0.7217 -0.6159 0.0079 24112TIP3 H128910 8.736 2.955 2.261 -1.5310 -0.7933 -0.2402 24112TIP3 H228911 8.815 3.082 2.236 -2.2402 0.4878 3.4094 24113TIP3 OH228912 6.112 7.484 0.897 0.3259 -0.2267 0.2159 24113TIP3 H128913 6.184 7.438 0.853 0.3698 0.2358 -0.2039 24113TIP3 H228914 6.123 7.463 0.990 1.2376 0.1725 0.1993 24114TIP3 OH228915 7.131 1.457 3.931 -0.0585 -0.0128 0.4005 24114TIP3 H128916 7.111 1.395 4.001 -0.1971 0.7447 1.0397 24114TIP3 H228917 7.226 1.449 3.919 0.1777 0.8365 1.6229 24115TIP3 OH228918 2.505 10.736 11.692 -0.3649 0.2810 -0.5235 24115TIP3 H128919 2.432 10.742 11.631 -1.5077 -1.8619 0.5228 24115TIP3 H228920 2.523 10.642 11.700 0.8680 0.5945 1.1154 24116TIP3 OH228921 3.877 9.392 12.391 -0.0833 -0.0647 0.0471 24116TIP3 H128922 3.915 9.319 12.439 -1.9701 -1.1495 0.0102 24116TIP3 H228923 3.816 9.350 12.329 -0.2347 1.4798 -0.8888 24117TIP3 OH228924 7.834 6.728 9.363 -0.6038 0.4947 -0.1077 24117TIP3 H128925 7.894 6.793 9.326 0.9332 -0.9822 -0.3437 24117TIP3 H228926 7.824 6.662 9.294 -1.4085 0.0218 0.4415 24118TIP3 OH228927 0.019 0.213 2.724 0.5648 0.1900 -0.5274 24118TIP3 H128928 -0.024 0.146 2.671 -0.2005 -1.4316 2.0168 24118TIP3 H228929 0.110 0.185 2.728 0.6861 0.4688 -1.1625 24119TIP3 OH228930 3.617 9.598 2.389 0.4024 0.3693 -0.6047 24119TIP3 H128931 3.574 9.513 2.385 1.3995 -0.1162 -1.2915 24119TIP3 H228932 3.705 9.580 2.422 0.4325 1.2211 -0.1737 24120TIP3 OH228933 4.260 4.692 2.661 0.5329 -0.5823 -0.2481 24120TIP3 H128934 4.228 4.617 2.710 -0.6196 -0.3462 -0.6196 24120TIP3 H228935 4.197 4.762 2.680 1.8888 0.4887 0.5589 24121TIP3 OH228936 6.596 0.536 3.929 -0.0926 -0.3165 -0.3334 24121TIP3 H128937 6.577 0.443 3.942 0.3788 -0.3115 0.4354 24121TIP3 H228938 6.648 0.539 3.849 0.1135 -0.7500 -0.2193 24122TIP3 OH228939 7.059 6.046 1.872 0.0877 -0.1694 -0.1436 24122TIP3 H128940 7.053 6.122 1.814 -1.9830 -0.1762 -0.0111 24122TIP3 H228941 7.022 6.076 1.955 1.6190 -0.6112 0.7617 24123TIP3 OH228942 0.586 4.743 1.694 -0.2839 0.0719 0.1193 24123TIP3 H128943 0.575 4.838 1.697 0.0501 0.1202 -0.1947 24123TIP3 H228944 0.639 4.723 1.771 0.9930 0.3259 -0.6831 24124TIP3 OH228945 6.828 8.710 0.822 0.5823 0.4551 -1.0114 24124TIP3 H128946 6.836 8.657 0.901 0.6636 1.7039 -0.1410 24124TIP3 H228947 6.902 8.771 0.827 -0.1464 1.3884 -1.3816 24125TIP3 OH228948 9.151 0.851 3.770 0.2312 0.2824 -0.5785 24125TIP3 H128949 9.117 0.928 3.816 -0.6422 -0.2276 -0.3649 24125TIP3 H228950 9.162 0.881 3.680 -1.0365 0.3887 -0.7101 24126TIP3 OH228951 1.180 5.568 3.492 0.2696 0.7051 -0.6936 24126TIP3 H128952 1.266 5.559 3.535 -0.2402 -0.4528 0.1406 24126TIP3 H228953 1.135 5.486 3.512 -0.1879 0.3017 -3.0839 24127TIP3 OH228954 5.401 2.007 2.715 0.1990 -0.7838 -0.2582 24127TIP3 H128955 5.448 1.964 2.786 1.6999 0.7898 -0.2205 24127TIP3 H228956 5.470 2.044 2.659 -0.9410 1.6337 -0.2096 24128TIP3 OH228957 8.493 11.238 4.788 0.2444 -0.8375 0.5639 24128TIP3 H128958 8.475 11.151 4.825 -2.7966 -0.3083 0.6068 24128TIP3 H228959 8.437 11.297 4.839 -0.1211 0.6690 -1.4641 24129TIP3 OH228960 8.416 10.019 3.191 -0.3730 -0.5207 -0.2225 24129TIP3 H128961 8.485 10.074 3.154 0.2519 0.9249 2.8094 24129TIP3 H228962 8.460 9.966 3.257 -1.8981 -0.7151 0.6838 24130TIP3 OH228963 0.028 11.603 12.514 -0.3574 -0.8670 0.0377 24130TIP3 H128964 0.069 11.594 12.427 2.3658 1.0926 0.9741 24130TIP3 H228965 -0.048 11.545 12.510 0.7714 -2.4055 -2.9671 24131TIP3 OH228966 10.440 7.549 11.773 -0.0787 -0.3255 0.2151 24131TIP3 H128967 10.374 7.586 11.714 -1.2040 -1.5178 0.6725 24131TIP3 H228968 10.500 7.621 11.791 0.4535 0.0385 -2.5681 24132TIP3 OH228969 5.956 11.038 9.582 -0.2064 0.3016 0.3911 24132TIP3 H128970 5.998 11.019 9.499 2.9325 2.0499 1.4135 24132TIP3 H228971 5.911 11.121 9.568 0.3793 0.6296 0.4381 24133TIP3 OH228972 11.048 5.078 11.720 -0.4086 0.2221 -0.2375 24133TIP3 H128973 11.024 5.038 11.637 -1.6079 -1.0563 0.6847 24133TIP3 H228974 10.978 5.053 11.781 0.9335 0.2692 1.4113 24134TIP3 OH228975 4.294 3.928 2.915 0.0373 0.6744 0.5673 24134TIP3 H128976 4.205 3.941 2.948 -0.3990 -1.0974 0.2193 24134TIP3 H228977 4.283 3.924 2.820 0.1735 -1.2462 0.5848 24135TIP3 OH228978 5.849 9.991 0.102 0.2261 -0.0470 0.6031 24135TIP3 H128979 5.860 10.021 0.011 1.5742 -0.4931 0.5943 24135TIP3 H228980 5.936 9.962 0.128 -0.5878 -2.0443 1.2865 24136TIP3 OH228981 3.449 7.138 2.654 0.0768 0.5670 0.2699 24136TIP3 H128982 3.420 7.166 2.741 -1.3789 1.6045 -0.5042 24136TIP3 H228983 3.544 7.147 2.656 0.0834 0.3390 1.8234 24137TIP3 OH228984 4.600 5.317 2.743 0.3705 0.6840 -0.4341 24137TIP3 H128985 4.694 5.300 2.734 -0.0640 -0.8120 -2.9493 24137TIP3 H228986 4.566 5.241 2.789 -0.0637 -0.5520 -2.6676 24138TIP3 OH228987 2.791 5.707 3.048 -0.2241 0.4369 -0.6926 24138TIP3 H128988 2.827 5.668 2.969 0.2862 -0.0743 -0.2166 24138TIP3 H228989 2.732 5.775 3.016 -0.4745 -0.1526 -1.5206 24139TIP3 OH228990 5.017 3.968 1.524 -0.4149 0.0227 -0.0396 24139TIP3 H128991 5.097 3.943 1.572 -2.3001 0.0735 3.4812 24139TIP3 H228992 5.013 4.064 1.534 -1.4994 -0.1026 0.9916 24140TIP3 OH228993 2.273 2.086 2.391 0.0800 0.1327 0.0209 24140TIP3 H128994 2.311 2.058 2.308 -2.6380 -1.4182 -0.8674 24140TIP3 H228995 2.326 2.043 2.458 0.3143 -1.4250 -1.0972 24141TIP3 OH228996 3.516 10.993 1.262 -0.4328 -0.0828 0.4450 24141TIP3 H128997 3.507 10.949 1.346 -0.9889 -1.3405 -0.2449 24141TIP3 H228998 3.431 10.983 1.220 -0.1662 0.5352 -0.2694 24142TIP3 OH228999 0.634 0.339 13.299 -0.0773 -0.0930 -0.1930 24142TIP3 H129000 0.616 0.318 13.390 -1.0609 -0.9989 -0.5760 24142TIP3 H229001 0.562 0.395 13.271 0.3297 0.3574 -0.3674 24143TIP3 OH229002 0.382 8.069 12.400 -0.1170 0.0324 0.4225 24143TIP3 H129003 0.362 8.039 12.311 -2.4691 0.7745 0.6416 24143TIP3 H229004 0.459 8.125 12.389 1.0490 -1.6671 -0.7663 24144TIP3 OH229005 2.197 4.004 1.281 0.2318 0.0128 0.7112 24144TIP3 H129006 2.109 3.983 1.249 0.0819 1.5046 0.0661 24144TIP3 H229007 2.231 4.068 1.219 1.6924 -0.3560 1.0954 24145TIP3 OH229008 9.444 7.820 3.192 -0.2085 -0.0084 -0.1214 24145TIP3 H129009 9.349 7.835 3.192 -0.4913 -1.6228 -1.0386 24145TIP3 H229010 9.478 7.875 3.121 -0.2255 1.6477 1.0884 24146TIP3 OH229011 2.175 6.586 2.975 0.0998 0.2115 -0.4620 24146TIP3 H129012 2.209 6.526 2.909 -1.1624 -2.1067 0.8587 24146TIP3 H229013 2.090 6.615 2.941 0.1503 0.2486 -0.5545 24147TIP3 OH229014 3.723 3.107 1.484 -0.3924 -0.4361 0.1770 24147TIP3 H129015 3.764 3.122 1.569 -0.4577 -0.3942 0.2020 24147TIP3 H229016 3.774 3.037 1.444 0.2171 0.1725 -0.1432 24148TIP3 OH229017 6.839 11.144 13.281 0.3078 0.5400 0.1254 24148TIP3 H129018 6.901 11.075 13.307 -1.8166 -0.6737 2.3031 24148TIP3 H229019 6.839 11.140 13.185 1.6125 -1.2497 0.1369 24149TIP3 OH229020 3.324 3.462 13.372 0.3125 -0.1637 -0.0380 24149TIP3 H129021 3.303 3.399 13.302 -1.6483 0.8798 -0.4402 24149TIP3 H229022 3.242 3.474 13.419 1.1964 0.4760 1.3828 24150TIP3 OH229023 10.149 4.258 3.827 -0.5043 0.2839 -1.2289 24150TIP3 H129024 10.106 4.315 3.890 -0.1393 0.2828 -0.9798 24150TIP3 H229025 10.114 4.285 3.742 -0.7806 0.4729 -1.0541 24151TIP3 OH229026 3.103 8.631 11.871 -0.3140 0.4383 0.1271 24151TIP3 H129027 3.180 8.584 11.838 -1.2469 -0.3685 -1.0452 24151TIP3 H229028 3.128 8.723 11.870 0.4625 0.2381 -0.7750 24152TIP3 OH229029 4.948 0.574 4.421 -0.5250 0.6693 -0.0758 24152TIP3 H129030 4.872 0.584 4.364 -1.2848 3.8865 1.2417 24152TIP3 H229031 5.016 0.630 4.382 0.3063 -0.1806 0.1064 24153TIP3 OH229032 5.403 9.495 9.745 -0.0905 0.1119 0.0682 24153TIP3 H129033 5.342 9.424 9.722 -1.0263 -0.0104 2.5895 24153TIP3 H229034 5.377 9.521 9.834 3.4709 0.1309 1.2517 24154TIP3 OH229035 5.149 2.308 10.722 -0.0818 0.1088 0.1381 24154TIP3 H129036 5.193 2.238 10.672 0.3536 1.5179 -1.5814 24154TIP3 H229037 5.114 2.264 10.799 1.2926 -1.7592 -0.2156 24155TIP3 OH229038 0.083 4.731 2.502 0.3731 0.0958 0.2149 24155TIP3 H129039 0.036 4.771 2.429 -1.2211 0.0139 1.1433 24155TIP3 H229040 0.075 4.637 2.488 -0.5529 0.0705 0.8480 24156TIP3 OH229041 8.530 4.222 13.396 0.2628 -0.0131 0.0104 24156TIP3 H129042 8.497 4.262 13.477 -1.5256 -0.1501 -0.6009 24156TIP3 H229043 8.625 4.223 13.406 0.1772 1.7717 1.2617 24157TIP3 OH229044 10.296 1.082 1.792 -0.2217 -0.2382 -0.1352 24157TIP3 H129045 10.239 1.127 1.854 0.5807 0.7414 -0.0962 24157TIP3 H229046 10.294 0.990 1.820 -1.6396 -0.1950 -0.0387 24158TIP3 OH229047 1.711 9.962 0.290 0.1652 0.0745 0.7221 24158TIP3 H129048 1.730 9.931 0.379 0.8005 -1.7241 -0.0040 24158TIP3 H229049 1.721 10.057 0.296 -0.0172 0.0161 2.6139 24159TIP3 OH229050 3.022 10.622 1.096 -0.1260 0.0587 -0.4569 24159TIP3 H129051 2.928 10.639 1.093 -0.1459 0.3163 0.8387 24159TIP3 H229052 3.056 10.687 1.158 0.7964 -0.4758 -0.3790 24160TIP3 OH229053 9.399 5.736 3.679 -0.4243 -0.2510 0.5927 24160TIP3 H129054 9.375 5.752 3.588 -1.9062 -0.7956 0.8541 24160TIP3 H229055 9.336 5.670 3.709 -0.4164 0.4312 2.2111 24161TIP3 OH229056 1.817 7.224 2.559 -0.3210 -0.2485 -0.0043 24161TIP3 H129057 1.864 7.146 2.590 0.2788 0.1609 0.1432 24161TIP3 H229058 1.731 7.219 2.600 -0.4985 -1.1407 -0.4616 24162TIP3 OH229059 3.603 8.089 0.555 -0.5508 -0.3673 -0.0441 24162TIP3 H129060 3.517 8.045 0.550 -0.9073 -0.9503 5.2152 24162TIP3 H229061 3.666 8.018 0.552 -0.3524 -0.1555 -1.5416 24163TIP3 OH229062 11.481 10.725 1.369 -0.5137 0.1109 -0.5401 24163TIP3 H129063 11.439 10.705 1.453 1.6938 -1.0669 0.3934 24163TIP3 H229064 11.505 10.639 1.334 0.7365 0.6918 -1.1807 24164TIP3 OH229065 3.426 5.790 4.712 -0.4596 0.4350 0.1851 24164TIP3 H129066 3.496 5.726 4.727 -1.4812 -0.7011 0.2874 24164TIP3 H229067 3.376 5.753 4.638 -1.8307 0.4300 1.0822 24165TIP3 OH229068 8.903 0.254 9.435 0.5948 0.1123 -0.4659 24165TIP3 H129069 8.854 0.336 9.432 0.5399 0.2044 1.4268 24165TIP3 H229070 8.970 0.269 9.502 1.7874 -0.7653 -1.4324 24166TIP3 OH229071 10.753 11.546 3.762 -0.3068 -0.6606 0.3901 24166TIP3 H129072 10.779 11.455 3.773 -0.1780 -0.5335 1.1929 24166TIP3 H229073 10.824 11.597 3.801 0.3700 -0.1357 -1.4127 24167TIP3 OH229074 2.125 10.497 10.030 0.2833 -0.0037 -0.1003 24167TIP3 H129075 2.074 10.547 10.094 0.0664 0.6581 -0.7730 24167TIP3 H229076 2.216 10.513 10.054 0.2077 0.4404 -0.0896 24168TIP3 OH229077 4.605 0.327 4.548 -0.1848 -0.1384 0.4080 24168TIP3 H129078 4.557 0.244 4.536 -0.0623 -0.0264 -1.0725 24168TIP3 H229079 4.684 0.302 4.595 -0.3087 -0.8055 0.2750 24169TIP3 OH229080 11.078 0.583 10.408 0.3804 0.1000 0.2586 24169TIP3 H129081 11.164 0.588 10.366 0.1570 1.0233 -0.1242 24169TIP3 H229082 11.019 0.625 10.346 -0.7654 -2.4244 -0.4945 24170TIP3 OH229083 8.060 0.711 12.446 0.0263 0.3382 0.1172 24170TIP3 H129084 8.051 0.616 12.444 -0.1161 0.3556 -0.2260 24170TIP3 H229085 8.000 0.740 12.515 0.6142 0.1257 0.7302 24171TIP3 OH229086 0.778 8.076 1.217 0.1783 -0.0794 0.1205 24171TIP3 H129087 0.837 8.141 1.177 1.2969 -1.1676 -0.0689 24171TIP3 H229088 0.703 8.072 1.158 -0.9741 2.5540 1.2186 24172TIP3 OH229089 3.968 3.005 9.622 0.0812 0.2007 -0.1648 24172TIP3 H129090 3.902 3.033 9.685 0.5792 0.6667 0.1551 24172TIP3 H229091 3.933 2.924 9.585 -0.6444 0.4195 0.0370 24173TIP3 OH229092 0.680 6.972 1.939 0.3225 0.0224 0.4177 24173TIP3 H129093 0.673 7.032 1.864 0.1736 -0.1060 0.3274 24173TIP3 H229094 0.724 6.895 1.903 -1.1613 -0.6937 0.0586 24174TIP3 OH229095 2.551 6.306 4.911 0.0829 -0.3193 0.1384 24174TIP3 H129096 2.526 6.230 4.963 0.6044 -1.0049 -0.5657 24174TIP3 H229097 2.589 6.367 4.973 0.1254 -0.8568 0.6485 24175TIP3 OH229098 8.879 7.166 4.115 -0.0259 -0.2824 0.0236 24175TIP3 H129099 8.894 7.197 4.026 0.3694 0.6357 0.4046 24175TIP3 H229100 8.814 7.226 4.151 -0.2830 -0.7265 0.3176 24176TIP3 OH229101 10.310 6.629 13.382 -0.8008 0.0202 -0.2969 24176TIP3 H129102 10.226 6.619 13.336 -0.5831 1.9076 -1.2000 24176TIP3 H229103 10.335 6.720 13.367 0.4513 0.0530 1.6439 24177TIP3 OH229104 11.230 10.349 13.627 0.0716 -0.3727 0.2191 24177TIP3 H129105 11.150 10.303 13.603 0.0031 -0.3907 0.4740 24177TIP3 H229106 11.300 10.289 13.602 -0.0197 -0.6643 0.6363 24178TIP3 OH229107 7.974 3.392 11.336 0.0265 0.1808 -0.2799 24178TIP3 H129108 7.974 3.319 11.275 -1.7703 -0.0006 -0.1299 24178TIP3 H229109 8.062 3.393 11.374 0.7284 -0.5534 -1.8430 24179TIP3 OH229110 7.373 10.283 12.643 -0.2851 0.0434 -0.2386 24179TIP3 H129111 7.351 10.351 12.706 0.8466 -0.8826 1.2306 24179TIP3 H229112 7.437 10.228 12.688 -0.9643 -1.8607 -1.4428 24180TIP3 OH229113 2.728 8.954 11.707 0.0378 0.1341 -0.4805 24180TIP3 H129114 2.678 8.935 11.787 -1.6700 2.3715 -0.8916 24180TIP3 H229115 2.698 8.888 11.644 -3.1977 1.8126 -0.9378 24181TIP3 OH229116 3.404 8.922 11.344 0.1930 0.6286 -0.1547 24181TIP3 H129117 3.350 8.866 11.289 1.4417 1.1324 -1.9704 24181TIP3 H229118 3.352 8.934 11.424 -2.1014 0.6082 -1.5532 24182TIP3 OH229119 6.018 10.726 11.566 0.2277 0.1029 -0.2963 24182TIP3 H129120 5.993 10.635 11.551 -0.5671 0.3315 -0.3696 24182TIP3 H229121 5.999 10.742 11.658 -0.4297 0.4407 -0.4851 24183TIP3 OH229122 6.690 3.863 1.992 0.6202 -0.4913 0.4612 24183TIP3 H129123 6.717 3.849 2.083 2.1134 -2.4962 -0.2085 24183TIP3 H229124 6.770 3.848 1.941 0.1035 1.7148 -1.1563 24184TIP3 OH229125 7.211 10.762 12.327 0.3899 -0.3988 -0.2240 24184TIP3 H129126 7.200 10.796 12.416 0.6549 -2.9152 0.8528 24184TIP3 H229127 7.128 10.781 12.284 0.7017 2.0113 0.0684 24185TIP3 OH229128 9.355 4.906 0.607 -0.4773 0.2629 0.2277 24185TIP3 H129129 9.421 4.850 0.564 0.0761 0.0344 1.3339 24185TIP3 H229130 9.379 4.995 0.581 -0.7127 0.0836 -0.6692 24186TIP3 OH229131 3.869 10.046 3.992 -0.8588 -0.3232 -0.2401 24186TIP3 H129132 3.933 10.053 4.063 -1.5345 -2.8746 0.7126 24186TIP3 H229133 3.863 10.135 3.957 0.6801 0.6915 1.8408 24187TIP3 OH229134 5.666 8.771 12.736 -0.6189 0.5616 0.4308 24187TIP3 H129135 5.704 8.704 12.793 -0.1225 1.0680 0.6912 24187TIP3 H229136 5.690 8.743 12.648 0.2996 0.8286 0.5841 24188TIP3 OH229137 1.465 9.418 11.531 -0.0026 0.2924 0.0534 24188TIP3 H129138 1.399 9.431 11.599 -0.7574 0.4629 -0.6956 24188TIP3 H229139 1.449 9.488 11.468 -0.5127 -0.9064 -1.2102 24189TIP3 OH229140 2.810 3.177 3.867 0.3660 0.3452 -0.2581 24189TIP3 H129141 2.717 3.199 3.857 0.5475 1.0616 -0.4307 24189TIP3 H229142 2.852 3.213 3.789 0.9751 1.1476 0.4270 24190TIP3 OH229143 1.484 11.131 4.679 -0.3551 0.4563 0.6005 24190TIP3 H129144 1.395 11.105 4.656 -0.3050 -0.1003 1.0144 24190TIP3 H229145 1.473 11.202 4.741 -0.4978 1.0486 -0.0890 24191TIP3 OH229146 2.411 3.334 13.206 0.0909 -0.0207 0.1762 24191TIP3 H129147 2.425 3.285 13.125 -1.8380 -0.9091 0.3237 24191TIP3 H229148 2.410 3.267 13.274 -0.6743 0.4339 0.6244 24192TIP3 OH229149 9.344 9.273 2.177 -0.1343 0.2726 -0.6520 24192TIP3 H129150 9.418 9.253 2.235 0.1988 0.3254 -1.0586 24192TIP3 H229151 9.303 9.349 2.217 0.5301 0.7562 -0.8791 24193TIP3 OH229152 9.860 3.638 0.130 0.2142 0.0279 -0.2431 24193TIP3 H129153 9.876 3.622 0.223 0.3735 -0.8460 -0.4080 24193TIP3 H229154 9.825 3.727 0.126 -0.3269 -0.1326 0.7087 24194TIP3 OH229155 8.211 7.148 3.684 -0.0294 -0.0175 0.2345 24194TIP3 H129156 8.162 7.067 3.673 0.2877 -0.1770 0.0181 24194TIP3 H229157 8.299 7.129 3.652 0.1790 0.2712 0.6134 24195TIP3 OH229158 0.908 9.003 11.074 0.0450 -0.2665 0.0360 24195TIP3 H129159 0.855 8.952 11.135 -0.9747 -0.7293 -1.1916 24195TIP3 H229160 0.907 9.092 11.109 -1.0463 -0.3936 0.3471 24196TIP3 OH229161 5.174 6.677 8.710 -0.6066 -0.6217 -0.3715 24196TIP3 H129162 5.149 6.768 8.694 -0.1701 -0.4160 0.1106 24196TIP3 H229163 5.260 6.683 8.751 0.2907 -1.3116 -2.0416 24197TIP3 OH229164 8.367 0.286 12.123 0.3400 0.1310 -0.2315 24197TIP3 H129165 8.370 0.368 12.074 1.1395 -1.5193 -3.1722 24197TIP3 H229166 8.433 0.297 12.191 0.0535 2.0888 -0.2051 24198TIP3 OH229167 11.434 4.052 1.013 0.2291 -0.1891 0.0929 24198TIP3 H129168 11.490 4.034 1.088 2.0621 -2.0726 -1.6057 24198TIP3 H229169 11.486 4.112 0.959 -1.1347 1.2796 0.3217 24199TIP3 OH229170 10.811 9.743 8.876 0.4033 -0.1053 -0.7511 24199TIP3 H129171 10.729 9.707 8.841 -1.9980 1.6674 2.4702 24199TIP3 H229172 10.875 9.674 8.863 -1.7536 -1.9003 -2.7854 24200TIP3 OH229173 2.926 8.921 3.465 -0.2148 -0.3017 0.2527 24200TIP3 H129174 2.855 8.918 3.401 -0.1998 -0.6140 0.2488 24200TIP3 H229175 2.909 8.847 3.523 0.2959 -0.5818 0.0526 24201TIP3 OH229176 9.198 9.621 1.814 -0.2590 -0.3641 -0.3182 24201TIP3 H129177 9.176 9.549 1.872 3.2557 0.5131 2.3835 24201TIP3 H229178 9.164 9.699 1.859 1.5300 0.2204 0.0828 24202TIP3 OH229179 11.312 2.146 13.613 -0.7721 -0.6862 1.0897 24202TIP3 H129180 11.326 2.092 13.535 0.5458 -1.4148 1.8004 24202TIP3 H229181 11.299 2.083 13.684 -2.7308 -0.0306 1.3719 24203TIP3 OH229182 11.093 5.925 0.520 0.2531 0.0365 0.6497 24203TIP3 H129183 11.105 5.834 0.496 1.0275 0.3423 -0.1945 24203TIP3 H229184 11.011 5.927 0.570 0.9260 -1.3234 1.8676 24204TIP3 OH229185 0.212 2.615 0.621 0.2170 -0.3725 -0.0513 24204TIP3 H129186 0.222 2.646 0.711 0.2613 0.8313 -0.4424 24204TIP3 H229187 0.297 2.633 0.580 -0.9730 2.9948 -1.4101 24205TIP3 OH229188 10.438 8.104 9.252 -0.3544 -0.3071 -0.0612 24205TIP3 H129189 10.533 8.097 9.250 -0.3854 -0.9139 0.3026 24205TIP3 H229190 10.418 8.184 9.203 0.2973 -0.5849 -0.7784 24206TIP3 OH229191 4.217 1.577 1.609 0.2804 -0.0116 -0.2076 24206TIP3 H129192 4.169 1.644 1.560 1.1215 1.7467 1.2166 24206TIP3 H229193 4.242 1.513 1.544 -2.8412 -0.3741 -1.2331 24207TIP3 OH229194 10.207 4.514 10.526 -0.9240 -0.1677 -0.0977 24207TIP3 H129195 10.149 4.439 10.537 -1.6188 0.4316 0.3823 24207TIP3 H229196 10.165 4.566 10.457 -2.1552 1.3635 1.7246 24208TIP3 OH229197 6.620 3.404 13.586 -0.0528 0.3207 -0.0342 24208TIP3 H129198 6.643 3.429 13.676 -0.4992 0.9246 -0.0803 24208TIP3 H229199 6.573 3.480 13.552 1.8998 0.9398 -1.4925 24209TIP3 OH229200 11.468 3.907 5.149 0.2395 0.9359 0.3181 24209TIP3 H129201 11.443 3.868 5.066 0.6798 0.0311 0.5880 24209TIP3 H229202 11.423 3.853 5.215 0.0640 1.5074 0.6728 24210TIP3 OH229203 7.663 2.871 11.913 -0.4430 -0.5266 0.4549 24210TIP3 H129204 7.634 2.957 11.943 -1.9102 -0.0369 -2.0758 24210TIP3 H229205 7.590 2.813 11.932 -0.0230 -0.9220 0.8712 24211TIP3 OH229206 5.518 0.045 13.491 -0.0478 -0.0288 0.0134 24211TIP3 H129207 5.614 0.047 13.491 -0.0189 -1.2351 0.2814 24211TIP3 H229208 5.496 -0.023 13.428 -0.6638 -2.1216 2.3672 24212TIP3 OH229209 1.471 4.172 10.669 -0.3261 0.2081 0.0501 24212TIP3 H129210 1.416 4.095 10.681 -2.0249 1.2273 -0.6901 24212TIP3 H229211 1.467 4.190 10.575 -1.0911 1.9315 0.3676 24213TIP3 OH229212 7.040 6.288 3.858 -0.2257 0.2483 0.2195 24213TIP3 H129213 7.061 6.207 3.810 -1.4650 0.5159 -0.8495 24213TIP3 H229214 7.110 6.348 3.834 -0.2138 0.0154 -0.3671 24214TIP3 OH229215 10.912 11.429 13.331 -0.3078 0.5473 -0.3451 24214TIP3 H129216 10.877 11.384 13.408 -0.1876 -1.0503 -1.1713 24214TIP3 H229217 10.837 11.442 13.274 -0.1717 0.4033 -0.5621 24215TIP3 OH229218 5.841 1.593 9.848 -0.8190 -0.0139 0.4478 24215TIP3 H129219 5.814 1.570 9.937 -1.0985 1.1370 0.6721 24215TIP3 H229220 5.935 1.612 9.855 -0.8165 -0.0338 0.4692 24216TIP3 OH229221 8.049 3.564 2.624 -0.0732 0.4575 -0.6234 24216TIP3 H129222 7.970 3.589 2.576 -2.0918 0.0380 2.2444 24216TIP3 H229223 8.090 3.647 2.649 -1.4968 0.7995 0.7053 24217TIP3 OH229224 11.276 9.888 1.991 -0.0018 0.2559 0.4326 24217TIP3 H129225 11.316 9.962 1.945 -0.8617 -1.0994 -2.7650 24217TIP3 H229226 11.330 9.813 1.967 -0.2541 -0.5026 2.0888 24218TIP3 OH229227 1.132 9.879 0.958 0.0025 -0.0542 -0.2165 24218TIP3 H129228 1.067 9.948 0.941 -2.6843 -1.8207 2.1834 24218TIP3 H229229 1.214 9.927 0.970 -1.2206 2.4819 -1.2006 24219TIP3 OH229230 1.930 8.092 10.962 0.1570 -0.0939 -0.8248 24219TIP3 H129231 1.960 8.141 10.885 2.7446 -0.2899 -0.0060 24219TIP3 H229232 1.929 8.156 11.032 2.2100 -0.8241 -0.0618 24220TIP3 OH229233 9.126 9.999 2.246 -0.2004 -0.1848 -0.1734 24220TIP3 H129234 9.035 9.991 2.275 -0.3872 -0.9589 -0.9226 24220TIP3 H229235 9.125 10.075 2.188 -0.5014 -0.5354 -0.6358 24221TIP3 OH229236 8.324 9.056 4.130 0.2539 0.2875 0.0108 24221TIP3 H129237 8.295 9.102 4.209 1.4783 0.8371 0.1675 24221TIP3 H229238 8.320 8.963 4.154 1.9809 0.4845 1.2505 24222TIP3 OH229239 4.874 2.263 9.917 -0.3779 -0.1373 0.2269 24222TIP3 H129240 4.910 2.352 9.923 -0.9004 0.1394 -0.6480 24222TIP3 H229241 4.894 2.234 9.828 -0.3822 -0.8265 0.4432 24223TIP3 OH229242 3.234 7.709 1.705 0.3035 0.0845 -0.2008 24223TIP3 H129243 3.229 7.620 1.739 2.2379 0.6068 1.6763 24223TIP3 H229244 3.283 7.701 1.623 -0.1669 -0.6545 -0.4188 24224TIP3 OH229245 5.437 11.583 2.381 -0.0577 -0.4167 -0.1709 24224TIP3 H129246 5.525 11.546 2.373 -0.6627 -1.9221 -0.2085 24224TIP3 H229247 5.412 11.606 2.292 0.6928 1.0879 -0.0405 24225TIP3 OH229248 4.851 3.427 12.424 0.1435 -0.0474 -0.0001 24225TIP3 H129249 4.859 3.459 12.514 -2.2887 -1.0465 0.6477 24225TIP3 H229250 4.757 3.425 12.407 0.5129 1.7639 -3.2254 24226TIP3 OH229251 8.477 0.945 4.651 -0.4437 -0.4991 0.1963 24226TIP3 H129252 8.537 1.018 4.665 -0.0248 -0.5138 -1.2913 24226TIP3 H229253 8.422 0.943 4.729 0.5642 0.4115 0.9592 24227TIP3 OH229254 5.338 4.695 2.122 0.5261 -0.2670 -0.1589 24227TIP3 H129255 5.354 4.710 2.029 0.1268 0.2223 -0.1571 24227TIP3 H229256 5.262 4.750 2.141 1.9649 1.4129 0.9768 24228TIP3 OH229257 10.653 7.729 2.730 0.1672 0.1216 0.3850 24228TIP3 H129258 10.720 7.664 2.709 0.4164 0.1687 1.0069 24228TIP3 H229259 10.576 7.701 2.681 0.9832 0.7515 -1.3256 24229TIP3 OH229260 6.206 10.940 3.814 -0.0304 0.8460 0.1685 24229TIP3 H129261 6.254 10.982 3.885 0.8149 0.1147 0.0394 24229TIP3 H229262 6.184 10.853 3.847 -0.8555 0.9927 0.0440 24230TIP3 OH229263 6.728 6.757 10.692 0.1023 -0.0291 -0.6090 24230TIP3 H129264 6.766 6.715 10.769 1.0389 -0.0319 -1.0580 24230TIP3 H229265 6.743 6.695 10.620 0.9772 0.7949 -1.1602 24231TIP3 OH229266 6.720 7.777 2.653 -0.0375 0.1089 0.3083 24231TIP3 H129267 6.798 7.729 2.625 -1.2463 -1.5358 -0.4221 24231TIP3 H229268 6.714 7.850 2.590 0.2128 -0.4847 -0.4232 24232TIP3 OH229269 0.606 10.422 4.418 -0.5323 0.1442 -0.3761 24232TIP3 H129270 0.564 10.498 4.378 0.2989 1.0674 0.4169 24232TIP3 H229271 0.690 10.456 4.449 -0.6911 -0.7783 1.1626 24233TIP3 OH229272 5.157 8.041 12.254 0.3323 0.2070 0.0462 24233TIP3 H129273 5.243 8.078 12.232 0.7246 -1.1571 -0.8363 24233TIP3 H229274 5.101 8.117 12.268 1.9109 1.1474 1.6522 24234TIP3 OH229275 11.252 4.325 1.543 0.4618 -0.2829 -0.2523 24234TIP3 H129276 11.270 4.276 1.622 0.8875 1.8362 1.0533 24234TIP3 H229277 11.159 4.348 1.549 0.1535 -1.2098 -1.0688 24235TIP3 OH229278 4.268 0.609 10.854 0.2116 -0.6672 0.2052 24235TIP3 H129279 4.347 0.601 10.801 -0.4208 -0.8052 -0.7303 24235TIP3 H229280 4.197 0.581 10.797 -0.2877 -2.8076 1.7372 24236TIP3 OH229281 6.787 9.914 1.514 0.1429 0.4322 0.2257 24236TIP3 H129282 6.872 9.883 1.480 -0.0580 -0.4839 0.5164 24236TIP3 H229283 6.736 9.932 1.435 0.0774 -0.5620 0.0193 24237TIP3 OH229284 6.854 3.089 3.053 0.0689 -0.3942 0.5339 24237TIP3 H129285 6.784 3.152 3.067 0.1487 -0.1553 -0.0864 24237TIP3 H229286 6.882 3.063 3.141 -1.0248 -0.7579 0.7961 24238TIP3 OH229287 7.128 6.639 1.883 0.4902 0.4057 0.2190 24238TIP3 H129288 7.108 6.729 1.860 1.5029 0.5327 -0.2417 24238TIP3 H229289 7.127 6.591 1.800 0.0722 0.0129 0.4449 24239TIP3 OH229290 11.581 10.445 10.283 0.3089 0.4486 -0.3800 24239TIP3 H129291 11.550 10.440 10.373 -0.4933 -1.1721 -0.6957 24239TIP3 H229292 11.643 10.517 10.282 1.1516 -0.1892 1.7164 24240TIP3 OH229293 11.098 9.143 1.205 -0.3591 0.0523 0.2446 24240TIP3 H129294 11.096 9.160 1.111 0.6641 0.8518 0.3471 24240TIP3 H229295 11.083 9.049 1.213 -0.0621 -0.0875 -0.7434 24241TIP3 OH229296 1.911 8.303 0.694 0.1301 0.1462 -0.2107 24241TIP3 H129297 1.843 8.278 0.757 0.1876 -1.8105 -0.8538 24241TIP3 H229298 1.863 8.349 0.625 -0.2804 0.2214 0.1164 24242TIP3 OH229299 7.266 10.496 11.886 -0.5861 -0.2462 0.3694 24242TIP3 H129300 7.328 10.449 11.831 -1.8147 -0.2922 -1.0481 24242TIP3 H229301 7.283 10.464 11.974 -0.6361 -2.5767 -0.3864 24243TIP3 OH229302 3.211 7.698 1.126 0.0188 0.2180 0.4789 24243TIP3 H129303 3.265 7.627 1.161 0.4369 1.5996 2.8883 24243TIP3 H229304 3.274 7.762 1.092 -0.0395 1.4277 2.4840 24244TIP3 OH229305 9.449 7.482 11.820 -0.2350 -0.3757 0.9046 24244TIP3 H129306 9.471 7.566 11.859 1.0932 -0.5017 0.4740 24244TIP3 H229307 9.412 7.503 11.735 0.2763 -0.2251 0.7159 24245TIP3 OH229308 5.855 0.400 2.115 0.5398 0.6342 0.3132 24245TIP3 H129309 5.900 0.442 2.042 -1.4851 0.4912 -1.0951 24245TIP3 H229310 5.867 0.460 2.189 1.4396 1.4831 -0.4999 24246TIP3 OH229311 6.105 0.581 13.148 0.2434 0.4363 -0.6628 24246TIP3 H129312 6.092 0.657 13.205 0.1069 -2.1387 3.0971 24246TIP3 H229313 6.200 0.570 13.145 0.1894 -0.5453 0.7628 24247TIP3 OH229314 4.692 11.109 1.422 -0.3192 -0.1663 0.4139 24247TIP3 H129315 4.653 11.092 1.337 -1.6769 -1.4958 1.2478 24247TIP3 H229316 4.687 11.204 1.434 -0.9889 -0.0744 -0.5677 24248TIP3 OH229317 7.043 0.167 2.749 -0.5526 -0.1470 -0.1038 24248TIP3 H129318 6.963 0.215 2.726 -0.1750 0.0386 -1.0547 24248TIP3 H229319 7.100 0.233 2.789 -0.3745 0.0112 -0.6122 24249TIP3 OH229320 10.261 7.882 12.921 -0.2847 0.5761 0.2300 24249TIP3 H129321 10.331 7.930 12.877 1.5718 -0.2498 2.1195 24249TIP3 H229322 10.283 7.887 13.014 -2.0624 -0.7795 0.7747 24250TIP3 OH229323 4.205 7.246 9.307 -0.1104 0.0622 0.1909 24250TIP3 H129324 4.189 7.177 9.242 1.3135 -0.7818 0.6776 24250TIP3 H229325 4.234 7.321 9.256 -2.1217 0.5225 -0.3922 24251TIP3 OH229326 9.514 9.315 13.485 0.7427 0.3073 0.1016 24251TIP3 H129327 9.464 9.394 13.466 1.3157 1.2252 2.0789 24251TIP3 H229328 9.468 9.275 13.559 -0.1878 -1.8767 -1.5708 24252TIP3 OH229329 1.557 9.230 0.676 -0.2356 0.2745 -0.2585 24252TIP3 H129330 1.635 9.286 0.677 0.6633 -0.9338 -0.3384 24252TIP3 H229331 1.484 9.291 0.689 0.8924 1.1519 2.7181 24253TIP3 OH229332 4.503 7.833 0.567 -0.1214 0.4270 0.5340 24253TIP3 H129333 4.574 7.770 0.582 -0.1294 0.4004 0.4616 24253TIP3 H229334 4.426 7.778 0.547 -0.6886 0.3539 2.6882 24254TIP3 OH229335 6.045 10.522 5.073 -0.5020 0.1902 -0.4753 24254TIP3 H129336 5.959 10.493 5.042 -1.2317 1.2587 0.4703 24254TIP3 H229337 6.106 10.490 5.007 -1.8495 1.2984 -2.3816 24255TIP3 OH229338 8.178 8.114 10.796 0.0678 0.7306 0.0086 24255TIP3 H129339 8.221 8.178 10.853 -0.3258 -0.3489 1.5933 24255TIP3 H229340 8.089 8.147 10.786 0.2399 1.1116 -0.2752 24256TIP3 OH229341 1.211 8.519 1.766 0.0388 0.4920 -0.1975 24256TIP3 H129342 1.189 8.446 1.709 1.8246 -0.6288 0.5025 24256TIP3 H229343 1.274 8.571 1.716 -0.1371 0.7897 -0.1196 24257TIP3 OH229344 7.018 2.489 11.561 0.1754 -0.8229 -0.1713 24257TIP3 H129345 7.048 2.460 11.647 1.5717 1.5468 0.2189 24257TIP3 H229346 6.977 2.574 11.576 -0.4326 -0.7978 -1.7230 24258TIP3 OH229347 6.756 8.941 0.436 -0.2753 -0.3977 0.6563 24258TIP3 H129348 6.796 8.999 0.501 0.7624 -0.7305 0.3290 24258TIP3 H229349 6.663 8.963 0.439 -0.0170 0.7040 1.1206 24259TIP3 OH229350 3.339 5.860 5.106 -0.6169 0.3310 -0.2876 24259TIP3 H129351 3.341 5.876 5.012 -0.4104 -0.0468 -0.3481 24259TIP3 H229352 3.288 5.933 5.142 0.1291 1.0094 -0.5807 24260TIP3 OH229353 3.108 2.306 12.592 0.6853 0.2704 1.2784 24260TIP3 H129354 3.136 2.239 12.530 0.0024 2.7622 -1.9785 24260TIP3 H229355 3.019 2.280 12.617 -0.8223 1.3036 -2.3579 24261TIP3 OH229356 6.924 4.369 3.879 -0.4452 0.2276 0.4734 24261TIP3 H129357 6.926 4.385 3.785 0.6911 1.1294 0.6348 24261TIP3 H229358 6.921 4.274 3.887 -1.4718 0.1599 -0.4666 24262TIP3 OH229359 4.070 7.128 13.480 -0.0810 0.3313 1.0944 24262TIP3 H129360 4.019 7.080 13.414 0.8750 1.4901 -0.5665 24262TIP3 H229361 4.153 7.082 13.484 0.8983 1.7989 -0.6178 24263TIP3 OH229362 6.765 10.678 1.212 -0.3056 -0.5474 0.1726 24263TIP3 H129363 6.685 10.633 1.184 -1.1763 -1.5302 3.7744 24263TIP3 H229364 6.744 10.771 1.205 -0.6612 -0.7299 -1.6371 24264TIP3 OH229365 5.635 4.027 3.340 0.5638 0.7653 0.2843 24264TIP3 H129366 5.719 4.063 3.370 0.2568 1.2214 0.6230 24264TIP3 H229367 5.602 4.091 3.278 0.2383 0.8325 0.5230 24265TIP3 OH229368 3.196 0.457 13.576 0.1388 0.6286 1.0941 24265TIP3 H129369 3.127 0.508 13.534 -1.0235 -1.9220 -0.3177 24265TIP3 H229370 3.273 0.469 13.521 -1.0003 -1.5776 -1.1602 24266TIP3 OH229371 9.020 0.165 13.288 0.2653 -0.5695 -0.0847 24266TIP3 H129372 8.952 0.189 13.351 0.0349 -0.6604 -0.3008 24266TIP3 H229373 8.979 0.174 13.202 0.6433 -0.2423 -0.2360 24267TIP3 OH229374 4.684 1.335 12.657 0.1681 0.1556 -0.3148 24267TIP3 H129375 4.769 1.332 12.613 -0.1033 -1.1277 -0.7776 24267TIP3 H229376 4.662 1.428 12.660 1.9565 0.6127 0.5450 24268TIP3 OH229377 2.603 5.874 0.843 -0.8686 -0.2934 0.3194 24268TIP3 H129378 2.665 5.938 0.877 0.3067 -0.6766 -1.0267 24268TIP3 H229379 2.596 5.809 0.913 0.7678 -0.5838 0.2482 24269TIP3 OH229380 2.002 0.150 11.139 -0.2537 -0.3247 -0.2017 24269TIP3 H129381 1.976 0.217 11.077 -0.3357 -1.7292 -1.7736 24269TIP3 H229382 1.920 0.111 11.169 -0.1738 -0.5725 -0.2986 24270TIP3 OH229383 8.012 6.618 12.190 0.3767 -0.3924 -0.1005 24270TIP3 H129384 8.077 6.604 12.120 0.9733 2.2960 -0.2030 24270TIP3 H229385 8.033 6.551 12.255 1.9703 -0.8671 -1.0271 24271TIP3 OH229386 5.332 5.376 13.108 -0.2648 -0.0972 -0.0514 24271TIP3 H129387 5.326 5.290 13.150 1.5281 0.9677 2.6233 24271TIP3 H229388 5.317 5.439 13.179 0.6375 1.8168 -1.4710 24272TIP3 OH229389 5.894 7.790 13.171 0.6301 -0.3283 -0.3518 24272TIP3 H129390 5.850 7.779 13.087 -1.4576 1.8381 0.3519 24272TIP3 H229391 5.855 7.723 13.228 -0.0962 0.0938 -0.3475 24273TIP3 OH229392 4.169 4.332 10.314 0.5708 0.1137 0.4478 24273TIP3 H129393 4.253 4.359 10.278 -0.5913 0.3930 -2.3368 24273TIP3 H229394 4.114 4.410 10.308 -0.5724 -0.7081 -0.1189 24274TIP3 OH229395 6.264 10.599 4.236 0.8232 -0.0908 -0.1011 24274TIP3 H129396 6.239 10.568 4.324 0.3084 -1.1743 -0.6151 24274TIP3 H229397 6.246 10.693 4.239 1.6800 0.0623 1.2454 24275TIP3 OH229398 0.951 9.061 2.311 0.1320 0.5886 -0.0311 24275TIP3 H129399 0.887 8.990 2.318 1.5449 -0.5422 2.8411 24275TIP3 H229400 0.962 9.074 2.217 0.2967 -3.4811 -0.7568 24276TIP3 OH229401 2.094 3.224 0.045 -0.5887 -0.0651 -0.2732 24276TIP3 H129402 2.187 3.246 0.032 -1.0264 2.2505 0.0208 24276TIP3 H229403 2.056 3.226 -0.043 -0.6807 0.8252 -0.2279 24277TIP3 OH229404 4.062 10.634 0.535 -0.5786 0.2090 0.2940 24277TIP3 H129405 4.154 10.656 0.550 0.4443 -2.1502 -1.7457 24277TIP3 H229406 4.030 10.703 0.477 0.8670 -0.5348 -1.4634 24278TIP3 OH229407 4.154 9.524 0.311 0.3937 -0.5559 -0.4101 24278TIP3 H129408 4.169 9.611 0.275 0.6973 0.0940 1.2256 24278TIP3 H229409 4.211 9.467 0.260 0.9621 0.3564 -0.8156 24279TIP3 OH229410 5.015 0.017 11.755 0.1862 -0.0086 -0.0867 24279TIP3 H129411 5.007 -0.049 11.685 2.2851 -0.9692 0.5020 24279TIP3 H229412 5.049 0.094 11.711 -2.0861 0.6940 -0.7456 24280TIP3 OH229413 9.246 5.963 2.871 -0.0706 0.0484 0.1858 24280TIP3 H129414 9.303 6.040 2.870 1.1057 -0.7793 0.1028 24280TIP3 H229415 9.160 5.995 2.844 0.4828 1.2499 -0.2142 24281TIP3 OH229416 9.857 0.937 13.423 0.2751 0.5605 0.5684 24281TIP3 H129417 9.933 0.950 13.480 0.8759 0.1971 -0.1378 24281TIP3 H229418 9.810 1.020 13.427 2.1443 1.7778 -1.0815 24282TIP3 OH229419 0.483 10.929 11.120 -0.4436 -0.1407 0.0899 24282TIP3 H129420 0.454 10.933 11.211 0.2661 0.6308 0.2867 24282TIP3 H229421 0.421 10.985 11.073 -0.2708 0.1746 0.2393 24283TIP3 OH229422 9.738 8.854 8.514 -0.4863 -0.0228 0.1214 24283TIP3 H129423 9.800 8.782 8.501 -1.7465 -0.9255 -1.1748 24283TIP3 H229424 9.756 8.885 8.603 2.0333 -0.0193 -0.3247 24284TIP3 OH229425 11.358 11.072 9.461 -0.0735 -0.8311 0.1556 24284TIP3 H129426 11.267 11.048 9.448 -0.6568 1.4520 -0.3785 24284TIP3 H229427 11.390 11.094 9.373 0.3878 0.2307 0.5618 24285TIP3 OH229428 6.452 9.693 11.352 0.1347 -0.3222 0.2185 24285TIP3 H129429 6.425 9.660 11.437 1.2700 -0.0928 0.6855 24285TIP3 H229430 6.381 9.667 11.292 -3.1936 3.6424 1.9641 24286TIP3 OH229431 5.554 0.218 5.151 -0.4834 0.7228 0.0124 24286TIP3 H129432 5.560 0.165 5.072 0.3731 1.5285 -0.4868 24286TIP3 H229433 5.460 0.222 5.170 -0.5418 -1.6048 0.5435 24287TIP3 OH229434 5.751 1.518 10.119 0.1687 -0.1258 0.1138 24287TIP3 H129435 5.770 1.577 10.192 1.8804 0.5017 -0.7806 24287TIP3 H229436 5.686 1.457 10.153 0.7972 0.2551 2.1098 24288TIP3 OH229437 5.719 2.011 12.768 0.7806 -0.4006 0.5002 24288TIP3 H129438 5.661 2.078 12.731 -0.5602 -1.5952 0.3220 24288TIP3 H229439 5.747 1.959 12.693 0.0095 -1.3614 0.8549 24289TIP3 OH229440 2.787 8.505 11.082 -0.0584 0.5233 0.2509 24289TIP3 H129441 2.733 8.524 11.159 -0.4126 0.5918 -0.0145 24289TIP3 H229442 2.842 8.583 11.073 1.2162 -0.1729 1.4522 24290TIP3 OH229443 6.215 1.225 3.623 -0.5790 -0.0135 -0.2689 24290TIP3 H129444 6.133 1.274 3.614 -0.3541 0.2412 -1.0555 24290TIP3 H229445 6.283 1.290 3.604 -0.0822 0.2319 2.0706 24291TIP3 OH229446 3.083 1.790 10.957 0.3690 -0.1202 -0.1644 24291TIP3 H129447 3.076 1.696 10.973 0.9339 0.0478 1.1909 24291TIP3 H229448 3.034 1.831 11.029 -0.2854 0.6282 -1.0021 24292TIP3 OH229449 3.910 2.921 13.075 0.5469 0.0788 -0.4277 24292TIP3 H129450 3.818 2.947 13.072 0.8371 1.4847 1.0979 24292TIP3 H229451 3.908 2.825 13.075 -0.7778 0.0446 -2.4909 24293TIP3 OH229452 1.940 1.245 1.910 -0.1573 0.6433 -0.2536 24293TIP3 H129453 1.997 1.174 1.881 0.4627 0.0012 2.2732 24293TIP3 H229454 1.857 1.230 1.865 0.8114 0.0020 -1.9055 24294TIP3 OH229455 9.271 6.856 13.139 0.1087 1.0280 0.3419 24294TIP3 H129456 9.298 6.927 13.082 -0.1244 -0.8975 -2.3300 24294TIP3 H229457 9.350 6.832 13.188 0.6944 1.7931 -0.2204 24295TIP3 OH229458 7.264 1.523 0.100 -0.3108 0.0708 0.4519 24295TIP3 H129459 7.191 1.470 0.068 -1.2004 0.2398 2.0869 24295TIP3 H229460 7.334 1.460 0.117 -0.7673 -0.3668 0.7464 24296TIP3 OH229461 2.302 5.168 10.261 -0.5681 0.0146 -0.4549 24296TIP3 H129462 2.314 5.073 10.252 0.6954 -0.0365 1.3803 24296TIP3 H229463 2.378 5.206 10.217 -1.4325 0.2416 -1.8121 24297TIP3 OH229464 5.448 4.236 3.110 -0.2547 0.2015 0.1314 24297TIP3 H129465 5.378 4.297 3.086 -0.4088 0.6035 1.5078 24297TIP3 H229466 5.427 4.209 3.199 0.0967 -1.4949 -0.2661 24298TIP3 OH229467 3.274 9.020 2.417 -0.2778 -0.7260 0.3754 24298TIP3 H129468 3.268 8.925 2.426 -1.7682 -0.5722 1.3116 24298TIP3 H229469 3.310 9.049 2.501 -0.7763 -0.3801 0.4674 24299TIP3 OH229470 1.178 0.192 0.795 -0.2904 0.0227 0.6974 24299TIP3 H129471 1.111 0.260 0.797 -1.2344 -0.8942 1.8167 24299TIP3 H229472 1.145 0.124 0.854 0.4576 -1.5647 -0.6320 24300TIP3 OH229473 5.534 2.178 12.588 -0.3355 -0.3342 -0.5531 24300TIP3 H129474 5.489 2.261 12.599 1.5446 0.8671 -1.4087 24300TIP3 H229475 5.533 2.162 12.493 0.0639 -0.8444 -0.4823 24301TIP3 OH229476 5.369 9.920 10.533 0.6520 0.0194 0.1590 24301TIP3 H129477 5.412 9.840 10.564 0.8306 -0.4645 -1.2689 24301TIP3 H229478 5.281 9.915 10.568 0.2264 -1.5156 -1.0283 24302TIP3 OH229479 4.290 10.652 0.020 -0.9577 0.3884 -0.5001 24302TIP3 H129480 4.326 10.569 0.051 0.5109 1.2645 0.2765 24302TIP3 H229481 4.201 10.655 0.057 -0.3919 -0.0510 0.9670 24303TIP3 OH229482 2.435 2.728 0.660 -0.3858 -0.2090 0.2078 24303TIP3 H129483 2.448 2.818 0.687 -4.2735 0.3855 0.6018 24303TIP3 H229484 2.522 2.698 0.632 1.7636 2.4351 3.4251 24304TIP3 OH229485 9.422 8.452 2.221 0.3022 -0.4704 -0.1151 24304TIP3 H129486 9.467 8.377 2.259 4.6186 0.9878 -1.7117 24304TIP3 H229487 9.419 8.516 2.292 -3.4495 -1.8936 1.2713 24305TIP3 OH229488 8.431 11.571 0.535 -0.0014 0.1250 -0.1452 24305TIP3 H129489 8.383 11.643 0.576 0.8756 0.0102 1.1549 24305TIP3 H229490 8.363 11.516 0.497 -0.8000 0.7384 0.3545 24306TIP3 OH229491 11.138 0.022 12.154 0.1722 0.0190 0.2847 24306TIP3 H129492 11.205 0.081 12.122 1.3812 -0.9611 0.9428 24306TIP3 H229493 11.166 -0.002 12.242 -1.6036 0.4166 1.0153 24307TIP3 OH229494 6.004 8.461 0.308 0.3704 -0.0618 -0.0987 24307TIP3 H129495 5.984 8.550 0.337 1.0791 0.5380 -1.3622 24307TIP3 H229496 5.922 8.413 0.320 -0.0349 0.7736 0.5706 24308TIP3 OH229497 7.099 4.947 0.260 0.4312 -0.3099 0.1716 24308TIP3 H129498 7.033 4.944 0.329 -0.1085 -2.0637 -0.3623 24308TIP3 H229499 7.058 4.995 0.188 0.1189 -0.4971 0.2249 24309TIP3 OH229500 8.097 4.899 9.575 0.7056 0.5942 0.2405 24309TIP3 H129501 8.059 4.840 9.640 1.7540 -0.9930 -0.5341 24309TIP3 H229502 8.191 4.893 9.589 0.8729 1.3107 -0.5241 24310TIP3 OH229503 5.150 4.654 5.048 0.3473 -0.5647 0.4519 24310TIP3 H129504 5.238 4.619 5.036 0.1986 -0.6707 -0.3981 24310TIP3 H229505 5.162 4.748 5.053 0.3474 -0.4000 -1.6730 24311TIP3 OH229506 10.827 0.819 13.208 -0.5104 -0.5835 -0.1711 24311TIP3 H129507 10.786 0.827 13.294 -0.8852 -2.0789 -0.1860 24311TIP3 H229508 10.881 0.740 13.214 0.2722 -0.1314 -0.9967 24312TIP3 OH229509 11.547 0.619 4.044 -0.3714 0.2242 0.3103 24312TIP3 H129510 11.561 0.600 3.951 2.6570 0.8041 0.5395 24312TIP3 H229511 11.453 0.636 4.051 -0.8356 -0.6615 -2.4663 24313TIP3 OH229512 7.473 2.494 12.336 -0.2018 0.3613 -0.0757 24313TIP3 H129513 7.459 2.526 12.425 1.5156 -2.4971 1.3699 24313TIP3 H229514 7.541 2.550 12.300 0.0418 0.7263 0.9312 24314TIP3 OH229515 2.062 10.533 0.422 -0.4619 0.1275 0.6705 24314TIP3 H129516 2.092 10.533 0.513 0.3592 -1.7135 0.4291 24314TIP3 H229517 2.141 10.542 0.370 -0.8645 0.4912 0.1046 24315TIP3 OH229518 3.830 0.029 12.966 -0.2633 0.4538 0.7149 24315TIP3 H129519 3.768 0.097 12.993 -0.9701 -0.3419 1.1492 24315TIP3 H229520 3.892 0.074 12.909 -0.5312 1.5299 1.2437 24316TIP3 OH229521 2.632 0.353 3.751 0.0668 0.2819 0.1011 24316TIP3 H129522 2.586 0.377 3.670 -0.0876 -0.5966 -0.0773 24316TIP3 H229523 2.576 0.287 3.792 0.1613 0.7011 0.9183 24317TIP3 OH229524 0.403 6.182 3.289 0.3195 -0.5775 -0.5417 24317TIP3 H129525 0.372 6.102 3.246 -0.8461 0.1054 -1.0372 24317TIP3 H229526 0.391 6.165 3.383 0.2730 -1.0712 -0.6380 24318TIP3 OH229527 0.880 6.101 4.004 -0.3196 -0.3199 -0.0647 24318TIP3 H129528 0.873 6.155 3.925 1.4978 0.1452 0.0471 24318TIP3 H229529 0.967 6.062 3.999 -0.4791 -0.9183 1.3216 24319TIP3 OH229530 8.054 8.185 0.196 0.3544 -0.4024 0.4263 24319TIP3 H129531 8.036 8.137 0.115 1.9722 -0.4096 0.0526 24319TIP3 H229532 7.974 8.174 0.248 -0.7537 -0.3183 -1.1907 24320TIP3 OH229533 6.635 11.433 9.045 0.1214 0.0892 -0.6192 24320TIP3 H129534 6.693 11.402 9.116 -1.6436 -0.4705 0.6518 24320TIP3 H229535 6.683 11.413 8.965 2.4533 1.2400 0.3756 24321TIP3 OH229536 9.606 4.730 9.153 0.5467 -0.2608 0.0491 24321TIP3 H129537 9.639 4.790 9.219 0.4587 -0.1202 -0.0333 24321TIP3 H229538 9.630 4.771 9.069 3.5465 -1.9765 -0.0721 24322TIP3 OH229539 3.978 3.729 11.424 -0.5806 0.1600 -0.7711 24322TIP3 H129540 3.886 3.738 11.400 -1.0267 -2.2967 -0.2583 24322TIP3 H229541 4.017 3.679 11.353 -0.3077 -1.1404 0.2436 24323TIP3 OH229542 11.377 6.573 0.824 -0.0146 -0.2935 0.1085 24323TIP3 H129543 11.355 6.648 0.768 -0.9987 -0.9026 -0.3629 24323TIP3 H229544 11.308 6.510 0.806 0.1815 -0.8810 1.3358 24324TIP3 OH229545 8.242 6.409 2.892 0.1114 0.1689 0.2539 24324TIP3 H129546 8.170 6.347 2.889 0.4623 -0.2572 0.4389 24324TIP3 H229547 8.222 6.466 2.967 0.1808 -0.2196 0.5726 24325TIP3 OH229548 11.522 8.455 0.454 0.3114 -0.4537 -0.7412 24325TIP3 H129549 11.605 8.484 0.417 0.3889 -0.3936 -0.5226 24325TIP3 H229550 11.503 8.373 0.409 0.8650 -0.8544 -0.2571 24326TIP3 OH229551 7.070 6.897 11.799 0.0319 -0.4391 -0.6429 24326TIP3 H129552 7.154 6.928 11.833 0.8971 -0.9991 -2.1614 24326TIP3 H229553 7.077 6.801 11.802 -0.7786 -0.4925 -0.2629 24327TIP3 OH229554 7.706 9.101 10.613 0.1096 0.1935 0.1154 24327TIP3 H129555 7.737 9.011 10.601 -0.9085 -0.0351 -1.0361 24327TIP3 H229556 7.784 9.155 10.606 0.6603 -0.5604 0.3210 24328TIP3 OH229557 2.869 3.592 11.479 0.0996 -0.0071 -0.0351 24328TIP3 H129558 2.809 3.627 11.544 -0.9548 -0.4966 -0.7099 24328TIP3 H229559 2.855 3.497 11.482 1.7999 -0.2715 0.7010 24329TIP3 OH229560 7.201 4.932 12.397 -0.0414 0.0420 -0.1681 24329TIP3 H129561 7.194 4.941 12.492 2.0663 -0.9061 0.1372 24329TIP3 H229562 7.295 4.936 12.379 -0.4819 3.4114 -2.6211 24330TIP3 OH229563 1.866 3.614 11.565 -0.3760 -0.0710 -0.1048 24330TIP3 H129564 1.838 3.706 11.564 -0.3710 0.0223 2.4724 24330TIP3 H229565 1.961 3.618 11.568 -0.4010 -0.0519 1.8313 24331TIP3 OH229566 3.630 7.905 3.260 0.0679 0.1057 -0.3978 24331TIP3 H129567 3.705 7.846 3.265 -1.2157 -1.5517 0.3035 24331TIP3 H229568 3.575 7.880 3.334 -0.8879 1.7005 -0.5248 24332TIP3 OH229569 3.741 11.105 0.923 0.3289 0.0305 0.4212 24332TIP3 H129570 3.755 11.138 0.833 1.0566 -0.6026 0.2904 24332TIP3 H229571 3.646 11.099 0.932 0.2113 1.1126 0.0676 24333TIP3 OH229572 9.958 1.477 11.016 -0.3144 -0.7357 0.0526 24333TIP3 H129573 9.869 1.486 10.982 -0.3394 -1.4118 -0.0775 24333TIP3 H229574 10.009 1.444 10.942 -0.1819 -1.3668 0.4196 24334TIP3 OH229575 10.572 9.416 1.470 0.0186 0.5231 -0.3151 24334TIP3 H129576 10.486 9.384 1.497 0.4095 -0.0211 0.3159 24334TIP3 H229577 10.568 9.418 1.375 -0.8140 0.8562 -0.2863 24335TIP3 OH229578 3.731 2.514 2.876 0.0126 0.4326 -0.0031 24335TIP3 H129579 3.712 2.468 2.795 -3.5776 0.6665 0.5056 24335TIP3 H229580 3.762 2.446 2.936 -0.3358 -0.3506 -0.6881 24336TIP3 OH229581 6.587 1.205 9.921 -0.1640 -0.4313 0.8664 24336TIP3 H129582 6.671 1.229 9.882 -1.2719 0.8673 -0.8889 24336TIP3 H229583 6.563 1.123 9.877 -0.6918 0.2278 -0.1229 24337TIP3 OH229584 6.026 1.681 10.355 -0.2145 0.8341 -0.5954 24337TIP3 H129585 6.090 1.723 10.413 -2.4182 1.5262 1.4737 24337TIP3 H229586 6.002 1.600 10.399 0.0231 -0.0025 -1.9255 24338TIP3 OH229587 2.058 6.640 2.576 0.0357 0.9448 0.9132 24338TIP3 H129588 2.096 6.704 2.515 2.0569 -0.8820 0.1132 24338TIP3 H229589 1.994 6.593 2.524 1.8504 -0.6987 0.0420 24339TIP3 OH229590 7.187 4.878 10.002 -0.1175 0.6079 -0.3010 24339TIP3 H129591 7.181 4.856 10.095 0.5238 -0.8167 -0.5648 24339TIP3 H229592 7.136 4.810 9.958 0.1127 0.8929 -1.0326 24340TIP3 OH229593 8.291 0.705 1.163 -0.2801 0.0341 -0.4910 24340TIP3 H129594 8.278 0.752 1.245 -0.0995 -0.1055 -0.3826 24340TIP3 H229595 8.274 0.770 1.095 0.3740 0.3656 -0.3393 24341TIP3 OH229596 4.096 7.773 1.860 0.2789 0.6176 -0.6457 24341TIP3 H129597 4.081 7.748 1.951 -0.0258 1.7696 -0.3749 24341TIP3 H229598 4.171 7.832 1.864 1.1209 -0.3646 -1.3079 24342TIP3 OH229599 6.258 11.033 13.097 0.6171 0.7159 -0.0943 24342TIP3 H129600 6.203 10.971 13.145 -0.4776 1.9523 0.3089 24342TIP3 H229601 6.307 11.079 13.166 0.2539 1.3612 -0.2543 24343TIP3 OH229602 10.685 8.573 3.174 -0.0520 -0.1262 -0.5969 24343TIP3 H129603 10.741 8.510 3.219 -1.7011 0.4458 2.5705 24343TIP3 H229604 10.600 8.530 3.168 -0.6676 0.9834 -0.2837 24344TIP3 OH229605 5.155 8.163 3.906 -0.6607 -0.3311 -0.1897 24344TIP3 H129606 5.243 8.187 3.875 -0.5686 -0.2814 0.1052 24344TIP3 H229607 5.102 8.241 3.889 -0.0853 0.5654 1.8901 24345TIP3 OH229608 1.778 3.439 11.384 0.4982 0.1883 0.1654 24345TIP3 H129609 1.700 3.384 11.385 0.2320 0.5326 -0.7889 24345TIP3 H229610 1.773 3.490 11.464 1.7962 -2.5685 2.1718 24346TIP3 OH229611 1.879 6.916 10.623 0.3962 0.5469 0.3378 24346TIP3 H129612 1.933 6.874 10.556 -0.0517 0.2333 0.1618 24346TIP3 H229613 1.816 6.848 10.649 1.5008 0.1594 2.1758 24347TIP3 OH229614 9.725 4.238 1.290 -0.2884 0.1027 0.0423 24347TIP3 H129615 9.654 4.296 1.316 -1.9925 -1.6886 -0.4066 24347TIP3 H229616 9.791 4.247 1.359 -1.5012 0.8600 1.1219 24348TIP3 OH229617 4.959 6.529 0.441 0.5604 -0.5201 0.1343 24348TIP3 H129618 5.025 6.504 0.376 -0.5715 -0.7574 -0.9417 24348TIP3 H229619 4.955 6.455 0.501 1.1414 -0.5742 0.1149 24349TIP3 OH229620 11.345 7.369 4.092 0.2896 0.3822 -0.3934 24349TIP3 H129621 11.424 7.399 4.136 0.1953 -0.2998 0.2720 24349TIP3 H229622 11.274 7.388 4.154 -0.2173 1.9273 -1.4013 24350TIP3 OH229623 9.398 11.405 13.423 -0.2913 -0.2578 0.0044 24350TIP3 H129624 9.325 11.350 13.451 -1.0381 0.4013 -0.6108 24350TIP3 H229625 9.358 11.488 13.398 0.5710 -0.1390 -1.0911 24351TIP3 OH229626 8.702 0.187 0.335 0.4202 -0.3279 0.5579 24351TIP3 H129627 8.719 0.210 0.244 0.3235 1.4994 0.9588 24351TIP3 H229628 8.788 0.167 0.372 0.6706 0.5719 0.4742 24352TIP3 OH229629 5.158 8.318 1.231 -0.2071 -0.5490 -0.7518 24352TIP3 H129630 5.205 8.254 1.284 -0.5269 1.2100 1.8496 24352TIP3 H229631 5.226 8.381 1.204 -0.4537 -0.0499 -0.2171 24353TIP3 OH229632 5.445 10.490 2.044 0.6965 -0.2793 0.3787 24353TIP3 H129633 5.478 10.498 2.134 2.1980 -0.2577 -0.1523 24353TIP3 H229634 5.510 10.436 2.000 1.1308 1.4735 -1.2500 24354TIP3 OH229635 10.641 1.278 11.008 -0.0894 0.0392 0.2690 24354TIP3 H129636 10.617 1.199 11.056 -1.5378 -1.0894 -2.1103 24354TIP3 H229637 10.706 1.248 10.944 -0.6127 0.7644 -0.6194 24355TIP3 OH229638 4.673 2.405 2.268 -0.5102 -0.1204 0.0409 24355TIP3 H129639 4.667 2.500 2.270 -0.9384 -0.1471 0.1831 24355TIP3 H229640 4.601 2.377 2.211 -0.1074 -0.3388 -0.3694 24356TIP3 OH229641 10.186 1.589 12.982 0.0737 0.2599 0.1891 24356TIP3 H129642 10.267 1.595 12.931 1.0008 0.2201 1.5909 24356TIP3 H229643 10.212 1.541 13.061 -1.0729 1.1300 1.1217 24357TIP3 OH229644 4.732 8.015 13.255 -0.4688 1.0662 0.3952 24357TIP3 H129645 4.720 7.923 13.232 -0.6247 1.2506 -0.2959 24357TIP3 H229646 4.759 8.014 13.347 1.6926 0.1833 -0.1825 24358TIP3 OH229647 3.144 0.918 2.657 -0.1620 0.8041 0.0056 24358TIP3 H129648 3.129 0.901 2.750 -0.7010 0.0962 -0.2109 24358TIP3 H229649 3.060 0.903 2.615 0.3089 0.1577 -0.7400 24359TIP3 OH229650 4.910 3.176 11.339 0.5412 -0.2910 -0.0024 24359TIP3 H129651 4.994 3.145 11.305 -0.0551 -2.9380 0.7015 24359TIP3 H229652 4.845 3.136 11.282 -0.3045 0.0424 0.7117 24360TIP3 OH229653 2.492 4.414 0.716 0.2989 -0.6469 -0.4294 24360TIP3 H129654 2.524 4.476 0.782 -1.0411 -0.0092 -0.3440 24360TIP3 H229655 2.560 4.412 0.649 -0.0017 1.5924 -0.8563 24361TIP3 OH229656 2.307 3.706 5.035 -0.0683 -0.7105 0.0117 24361TIP3 H129657 2.280 3.653 4.960 -0.9283 -0.6075 0.2426 24361TIP3 H229658 2.226 3.727 5.080 0.2982 0.5110 0.1239 24362TIP3 OH229659 3.362 1.933 12.251 -0.3719 -0.0065 0.1843 24362TIP3 H129660 3.454 1.962 12.246 -0.4175 0.0734 -0.2396 24362TIP3 H229661 3.343 1.899 12.164 -0.4528 -0.9378 0.5536 24363TIP3 OH229662 7.139 9.763 11.226 0.3210 -0.2078 -0.8523 24363TIP3 H129663 7.086 9.686 11.209 1.0696 -0.2715 -3.2954 24363TIP3 H229664 7.076 9.833 11.245 -0.4303 -0.9889 -0.4230 24364TIP3 OH229665 5.160 6.004 0.160 0.2384 0.8398 -0.2884 24364TIP3 H129666 5.153 6.071 0.092 0.9872 0.2308 -0.9891 24364TIP3 H229667 5.235 5.950 0.133 -1.2046 -1.1595 -0.5604 24365TIP3 OH229668 2.253 7.980 9.200 -0.9001 0.3356 -0.3985 24365TIP3 H129669 2.259 7.895 9.155 0.8897 0.2553 -0.0727 24365TIP3 H229670 2.181 7.969 9.261 -1.7657 -0.3923 -1.4993 24366TIP3 OH229671 10.969 7.942 11.462 0.4296 0.3411 0.1957 24366TIP3 H129672 11.029 7.976 11.529 0.3430 1.4687 -0.2726 24366TIP3 H229673 10.890 7.995 11.472 -0.2173 -0.6365 0.3137 24367TIP3 OH229674 9.576 9.167 9.887 -0.5397 -0.0204 -0.1106 24367TIP3 H129675 9.649 9.219 9.921 -0.4354 -1.4560 2.0523 24367TIP3 H229676 9.582 9.084 9.934 -2.1684 -1.0753 -1.6434 24368TIP3 OH229677 4.721 4.263 11.113 -0.1231 0.0562 -0.3358 24368TIP3 H129678 4.642 4.209 11.109 0.2806 -0.6087 0.3676 24368TIP3 H229679 4.692 4.347 11.148 -0.3226 -0.5871 1.0926 24369TIP3 OH229680 6.824 3.976 3.374 -0.2168 -0.4107 -0.4439 24369TIP3 H129681 6.773 4.037 3.321 -0.6104 1.4837 1.9068 24369TIP3 H229682 6.862 4.031 3.443 0.0789 -2.7334 1.3642 24370TIP3 OH229683 10.077 7.444 1.877 -0.0957 -0.0436 -0.4425 24370TIP3 H129684 10.096 7.365 1.827 0.4950 0.5839 -1.2306 24370TIP3 H229685 10.116 7.515 1.827 0.2181 0.6533 0.7415 24371TIP3 OH229686 8.165 10.676 0.302 -0.4508 -0.0083 0.1454 24371TIP3 H129687 8.142 10.756 0.253 0.7433 -0.3871 -1.0974 24371TIP3 H229688 8.152 10.700 0.393 -0.1740 1.6128 -0.1963 24372TIP3 OH229689 9.560 3.491 3.550 0.1377 -0.0190 -0.2437 24372TIP3 H129690 9.497 3.429 3.512 0.3213 -0.3758 0.0301 24372TIP3 H229691 9.592 3.541 3.476 -1.5551 1.1707 -0.2174 24373TIP3 OH229692 2.883 0.139 0.701 0.2694 -0.0435 -0.1125 24373TIP3 H129693 2.925 0.125 0.616 1.4815 1.6485 0.1426 24373TIP3 H229694 2.936 0.089 0.763 -1.0502 -1.8784 -0.4059 24374TIP3 OH229695 8.313 7.385 1.358 0.0507 -0.0133 -0.1463 24374TIP3 H129696 8.267 7.458 1.317 0.9910 -0.0115 -1.2118 24374TIP3 H229697 8.265 7.307 1.330 -0.1172 0.0898 -0.1445 24375TIP3 OH229698 10.923 10.475 13.557 -0.1020 0.4983 -0.2431 24375TIP3 H129699 10.841 10.453 13.514 -0.7795 -2.1203 2.0900 24375TIP3 H229700 10.983 10.405 13.532 0.3679 0.5462 0.7048 24376TIP3 OH229701 5.136 1.143 9.088 -0.3735 -0.3029 0.3154 24376TIP3 H129702 5.201 1.200 9.047 -0.5834 -0.2641 0.0343 24376TIP3 H229703 5.123 1.072 9.024 -0.7389 -0.2165 0.2901 24377TIP3 OH229704 5.271 10.938 0.902 -0.0269 0.6352 -0.3339 24377TIP3 H129705 5.338 10.875 0.875 -0.4832 -0.3541 0.7454 24377TIP3 H229706 5.302 11.022 0.869 1.9855 0.2817 0.4921 24378TIP3 OH229707 7.121 7.642 2.991 0.3287 0.4531 -0.0368 24378TIP3 H129708 7.101 7.701 2.919 0.5298 1.0601 0.3969 24378TIP3 H229709 7.163 7.698 3.057 0.1351 -0.0867 0.5538 24379TIP3 OH229710 11.543 3.322 13.009 -0.1836 0.8716 -0.0962 24379TIP3 H129711 11.500 3.326 13.095 2.6012 -1.4450 1.5835 24379TIP3 H229712 11.525 3.234 12.977 0.2528 1.1355 -1.1037 24380TIP3 OH229713 0.063 4.284 0.932 0.2505 -0.2544 0.2358 24380TIP3 H129714 0.028 4.308 1.018 0.7183 -0.4051 0.4735 24380TIP3 H229715 0.006 4.329 0.869 0.4269 0.5623 0.6449 24381TIP3 OH229716 11.386 0.871 10.109 -0.2459 0.2184 -0.1407 24381TIP3 H129717 11.412 0.936 10.044 -0.1826 -0.2556 -0.5966 24381TIP3 H229718 11.419 0.788 10.074 -1.8175 -0.3146 -0.4195 24382TIP3 OH229719 0.820 4.764 0.844 0.2822 1.0007 0.3629 24382TIP3 H129720 0.757 4.692 0.840 -0.5508 1.6949 0.6935 24382TIP3 H229721 0.890 4.731 0.901 1.1551 -0.4551 -1.4432 24383TIP3 OH229722 4.948 6.418 1.839 -0.1195 -0.3295 0.7984 24383TIP3 H129723 4.870 6.364 1.820 -0.5634 0.1797 1.1502 24383TIP3 H229724 4.917 6.482 1.903 0.9755 -1.0849 2.1217 24384TIP3 OH229725 11.484 7.383 2.532 -0.5090 -0.3779 0.5025 24384TIP3 H129726 11.432 7.446 2.484 1.5485 0.9334 -0.1623 24384TIP3 H229727 11.558 7.364 2.474 0.1141 -1.6293 1.6503 24385TIP3 OH229728 6.129 10.897 1.450 -0.3788 0.2948 -0.8160 24385TIP3 H129729 6.193 10.902 1.379 0.3282 -1.9089 -0.4118 24385TIP3 H229730 6.104 10.805 1.454 -1.3827 0.5910 0.9532 24386TIP3 OH229731 6.045 7.351 5.287 -0.4289 0.2782 -0.3854 24386TIP3 H129732 5.956 7.387 5.295 -0.3427 0.4235 -0.0100 24386TIP3 H229733 6.033 7.265 5.248 -0.8991 -0.3561 1.0670 24387TIP3 OH229734 5.889 7.946 11.630 0.1537 0.3589 -0.1024 24387TIP3 H129735 5.868 7.929 11.722 0.2097 -0.1698 -0.1827 24387TIP3 H229736 5.938 8.028 11.631 -0.3607 0.6662 0.2777 24388TIP3 OH229737 10.709 3.091 11.475 0.1634 -0.0381 -0.4268 24388TIP3 H129738 10.752 3.014 11.436 0.0546 -1.7662 2.5683 24388TIP3 H229739 10.617 3.067 11.478 -0.3494 1.4823 -1.9979 24389TIP3 OH229740 9.644 2.424 11.083 -0.2863 0.1182 0.8522 24389TIP3 H129741 9.587 2.499 11.099 -0.5747 -0.2575 1.6801 24389TIP3 H229742 9.587 2.348 11.096 0.5112 -0.2837 2.2859 24390TIP3 OH229743 6.600 2.190 11.595 0.0339 0.1712 -0.3354 24390TIP3 H129744 6.647 2.272 11.584 1.2039 -0.5760 -1.0917 24390TIP3 H229745 6.538 2.188 11.522 1.0375 -0.2899 -1.1892 24391TIP3 OH229746 6.756 3.441 11.180 -0.0034 0.2368 -0.2102 24391TIP3 H129747 6.820 3.491 11.130 -0.6177 -0.3300 -1.6063 24391TIP3 H229748 6.808 3.391 11.243 0.7943 0.8524 -0.3692 24392TIP3 OH229749 5.897 9.934 1.209 0.5951 0.1219 -0.2802 24392TIP3 H129750 5.917 9.872 1.280 -1.1973 -0.4182 -0.1946 24392TIP3 H229751 5.827 9.988 1.244 0.8877 1.0111 -1.0374 24393TIP3 OH229752 5.036 8.734 4.169 -0.5876 -0.4998 -0.2371 24393TIP3 H129753 5.121 8.765 4.199 -0.3801 2.1209 -3.1577 24393TIP3 H229754 4.977 8.754 4.241 0.6570 0.9714 0.4213 24394TIP3 OH229755 3.254 0.557 9.995 -0.1255 -0.3116 -0.3349 24394TIP3 H129756 3.234 0.598 10.079 1.5506 -0.6143 0.2622 24394TIP3 H229757 3.265 0.464 10.017 -1.5027 -0.7210 -1.2464 24395TIP3 OH229758 6.062 0.835 9.874 -0.1157 0.1045 -0.0659 24395TIP3 H129759 6.005 0.866 9.945 1.4542 2.2228 0.3516 24395TIP3 H229760 6.070 0.741 9.889 -2.6486 -0.1173 0.4277 24396TIP3 OH229761 9.284 2.089 3.611 -0.0815 -0.2710 0.3333 24396TIP3 H129762 9.217 2.150 3.580 -1.4023 -2.0411 -0.4615 24396TIP3 H229763 9.344 2.079 3.536 0.9407 1.0802 0.9414 24397TIP3 OH229764 5.171 0.793 9.022 -0.1816 -0.2485 0.1171 24397TIP3 H129765 5.234 0.864 9.006 -0.9938 0.9152 1.7859 24397TIP3 H229766 5.108 0.801 8.951 -1.0748 1.7103 1.0542 24398TIP3 OH229767 4.871 9.141 11.199 0.4280 0.2309 0.1924 24398TIP3 H129768 4.954 9.170 11.161 1.1656 -0.0515 1.5246 24398TIP3 H229769 4.889 9.054 11.233 -1.0965 -0.8410 -1.5758 24399TIP3 OH229770 6.219 1.167 12.632 0.1397 0.3840 0.2002 24399TIP3 H129771 6.202 1.075 12.612 0.3112 0.7959 -2.1782 24399TIP3 H229772 6.304 1.167 12.675 -0.8293 -0.7170 2.2519 24400TIP3 OH229773 6.471 4.267 0.128 -0.0949 -0.1600 -0.8106 24400TIP3 H129774 6.426 4.351 0.135 1.8439 0.8481 0.1943 24400TIP3 H229775 6.535 4.268 0.199 2.7259 -0.7656 -3.1695 24401TIP3 OH229776 2.305 5.441 10.951 0.0729 0.3805 0.4489 24401TIP3 H129777 2.215 5.408 10.954 0.1520 0.0941 -0.1656 24401TIP3 H229778 2.326 5.444 10.857 0.5214 0.9426 0.5644 24402TIP3 OH229779 6.462 0.011 3.632 0.4890 0.0800 -0.0137 24402TIP3 H129780 6.515 0.053 3.565 -1.6371 0.3282 -1.6615 24402TIP3 H229781 6.516 -0.060 3.666 1.7171 0.0887 -1.8411 24403TIP3 OH229782 6.234 0.904 0.353 0.1253 -0.8381 0.2571 24403TIP3 H129783 6.144 0.879 0.375 -0.3200 0.1075 -0.3908 24403TIP3 H229784 6.244 0.992 0.390 1.5145 -1.7145 2.1378 24404TIP3 OH229785 1.563 9.960 9.832 -0.2198 0.7674 -0.1890 24404TIP3 H129786 1.645 9.913 9.845 -0.7561 0.2451 1.5930 24404TIP3 H229787 1.557 9.972 9.737 0.9547 -0.9282 -0.5192 24405TIP3 OH229788 6.560 4.306 4.259 -0.7425 -0.4760 0.5077 24405TIP3 H129789 6.516 4.351 4.187 -2.9740 -3.0885 0.0713 24405TIP3 H229790 6.622 4.247 4.215 1.3197 1.2000 1.0186 24406TIP3 OH229791 4.324 10.961 2.771 -0.4657 0.5212 0.3177 24406TIP3 H129792 4.235 10.964 2.807 -0.7084 -1.7644 0.1061 24406TIP3 H229793 4.311 10.962 2.676 -0.0866 2.4449 0.2565 24407TIP3 OH229794 5.958 2.686 11.971 0.0123 0.3766 0.2549 24407TIP3 H129795 6.016 2.627 11.921 -1.7365 0.4836 -2.0908 24407TIP3 H229796 5.908 2.628 12.028 0.5862 -0.0031 0.3859 24408TIP3 OH229797 9.846 7.902 1.371 0.2231 -0.2013 0.3112 24408TIP3 H129798 9.756 7.924 1.393 1.0140 1.7100 2.0656 24408TIP3 H229799 9.870 7.964 1.302 -0.3281 -1.9862 -1.5635 24409TIP3 OH229800 5.448 0.486 2.049 0.2652 0.4973 -0.3146 24409TIP3 H129801 5.490 0.404 2.074 0.7315 0.7870 -0.1281 24409TIP3 H229802 5.424 0.474 1.958 1.2026 0.4998 -0.5758 24410TIP3 OH229803 8.965 4.008 0.702 0.3177 0.4039 0.0204 24410TIP3 H129804 8.931 4.080 0.755 -0.7339 0.4745 -0.7221 24410TIP3 H229805 9.011 3.952 0.764 -0.5390 0.7018 0.9497 24411TIP3 OH229806 6.096 1.927 9.356 -0.3506 0.4834 -0.0448 24411TIP3 H129807 6.048 1.998 9.398 -0.1897 0.4208 0.2451 24411TIP3 H229808 6.142 1.970 9.283 -0.6215 0.5928 -0.1525 24412TIP3 OH229809 0.285 3.946 2.083 0.0142 0.5780 0.0345 24412TIP3 H129810 0.263 3.959 1.991 0.4860 2.3676 0.1403 24412TIP3 H229811 0.359 3.886 2.082 -0.0972 0.4407 -0.7502 24413TIP3 OH229812 6.896 2.536 12.333 0.1304 0.0440 -0.7844 24413TIP3 H129813 6.824 2.489 12.290 -0.9118 1.0111 -0.1344 24413TIP3 H229814 6.919 2.606 12.272 -1.3695 1.4359 0.1639 24414TIP3 OH229815 4.427 5.538 3.371 0.0798 0.1496 -0.3855 24414TIP3 H129816 4.471 5.623 3.384 -0.5563 0.2527 1.2104 24414TIP3 H229817 4.439 5.492 3.453 0.6975 -1.4830 -1.3420 24415TIP3 OH229818 1.160 4.242 10.557 0.0610 0.3614 -0.1068 24415TIP3 H129819 1.204 4.315 10.512 1.4125 -0.3922 -0.0570 24415TIP3 H229820 1.078 4.280 10.588 1.2560 2.2676 1.0117 24416TIP3 OH229821 6.964 5.855 5.332 0.3075 -0.1328 0.3673 24416TIP3 H129822 7.018 5.926 5.299 -0.1260 -0.2094 -0.5296 24416TIP3 H229823 7.001 5.776 5.293 -0.3457 -0.2005 -0.1348 24417TIP3 OH229824 9.859 5.854 2.076 -0.4121 -0.2125 -0.0585 24417TIP3 H129825 9.780 5.809 2.105 0.9996 -1.7521 1.6434 24417TIP3 H229826 9.926 5.785 2.071 1.4425 1.3875 1.0576 24418TIP3 OH229827 2.946 9.876 10.033 -0.4779 0.1553 -0.5479 24418TIP3 H129828 2.918 9.787 10.055 -0.1402 -0.1833 -1.4533 24418TIP3 H229829 3.018 9.894 10.094 -1.7913 0.5632 0.9541 24419TIP3 OH229830 10.386 7.247 2.846 0.0955 0.3500 0.5746 24419TIP3 H129831 10.317 7.257 2.780 0.8298 -2.5552 -0.8004 24419TIP3 H229832 10.339 7.238 2.929 -0.9194 2.4062 0.2915 24420TIP3 OH229833 11.258 2.438 11.964 -0.0858 -0.3669 0.0100 24420TIP3 H129834 11.305 2.379 12.023 1.5075 0.6786 -0.1546 24420TIP3 H229835 11.297 2.524 11.979 -1.1823 0.3327 -0.9752 24421TIP3 OH229836 3.600 10.212 0.802 -0.3897 -0.4082 -0.0361 24421TIP3 H129837 3.670 10.265 0.840 -0.5272 -0.2225 -0.0425 24421TIP3 H229838 3.552 10.272 0.745 0.4549 -0.9218 -1.3377 24422TIP3 OH229839 9.210 10.753 12.444 0.4566 -0.2939 -0.0498 24422TIP3 H129840 9.188 10.814 12.374 -0.4859 -0.3566 0.1753 24422TIP3 H229841 9.273 10.801 12.499 0.8467 -0.0805 -0.6778 24423TIP3 OH229842 2.885 10.242 1.126 -0.0517 0.3481 0.0895 24423TIP3 H129843 2.932 10.258 1.208 0.9431 0.3886 -0.4692 24423TIP3 H229844 2.932 10.168 1.087 -2.3253 -1.6898 0.9279 24424TIP3 OH229845 5.159 7.132 9.209 -0.6129 -0.5074 0.3879 24424TIP3 H129846 5.094 7.063 9.197 -0.4032 -0.6290 -0.1043 24424TIP3 H229847 5.161 7.177 9.125 -0.3101 -0.2902 0.5095 24425TIP3 OH229848 0.732 4.090 0.978 -0.1816 0.7139 0.7644 24425TIP3 H129849 0.641 4.101 1.005 -0.4338 -0.5222 0.4794 24425TIP3 H229850 0.780 4.082 1.061 -0.6127 -0.5786 0.9094 24426TIP3 OH229851 2.674 9.621 4.165 -0.1000 0.4263 -0.1720 24426TIP3 H129852 2.707 9.646 4.079 -1.4972 3.4510 0.0457 24426TIP3 H229853 2.727 9.673 4.227 0.5511 -1.3219 0.8175 24427TIP3 OH229854 4.303 4.487 4.200 -0.3972 -0.3006 -0.1912 24427TIP3 H129855 4.208 4.500 4.207 -0.3084 0.4875 -0.3463 24427TIP3 H229856 4.338 4.528 4.279 -0.1408 -0.1011 -0.4086 24428TIP3 OH229857 5.961 0.293 10.010 0.1504 -0.5722 0.0000 24428TIP3 H129858 5.873 0.284 10.046 -0.2458 -0.4042 -0.8942 24428TIP3 H229859 6.019 0.280 10.085 -0.6609 1.2082 0.9944 24429TIP3 OH229860 11.579 9.128 1.967 0.0907 -0.3331 0.0232 24429TIP3 H129861 11.594 9.129 2.062 -0.3295 1.2712 0.1087 24429TIP3 H229862 11.519 9.055 1.953 0.4068 -0.7863 0.9546 24430TIP3 OH229863 8.025 0.870 3.118 0.0598 0.4291 0.6112 24430TIP3 H129864 7.984 0.838 3.198 0.0110 -1.5242 -0.1279 24430TIP3 H229865 7.980 0.822 3.048 2.4931 -0.6438 -0.3263 24431TIP3 OH229866 0.227 10.717 11.482 0.0150 0.3856 0.0804 24431TIP3 H129867 0.171 10.643 11.458 3.2979 -2.4917 0.4110 24431TIP3 H229868 0.212 10.729 11.575 -0.3562 -0.0453 0.0807 24432TIP3 OH229869 5.087 1.961 3.949 -0.2162 -0.1710 -0.1403 24432TIP3 H129870 5.005 1.958 3.901 -0.8591 1.8354 0.7321 24432TIP3 H229871 5.102 2.054 3.967 1.7112 -0.5648 0.6359 24433TIP3 OH229872 11.204 11.580 11.004 -0.0749 -0.3815 0.3581 24433TIP3 H129873 11.291 11.584 11.044 -0.4473 0.5766 1.1252 24433TIP3 H229874 11.219 11.544 10.917 1.2954 1.0507 -0.0568 24434TIP3 OH229875 2.506 7.264 2.056 -0.0792 -0.3992 -0.2693 24434TIP3 H129876 2.473 7.280 2.145 -0.2074 1.9375 -0.6700 24434TIP3 H229877 2.601 7.275 2.064 -0.2212 1.3695 -0.6645 24435TIP3 OH229878 1.339 8.313 1.317 0.2178 -1.0311 -0.3161 24435TIP3 H129879 1.412 8.266 1.278 -1.7862 -2.1198 -3.0258 24435TIP3 H229880 1.304 8.252 1.383 1.1218 -0.8857 0.3194 24436TIP3 OH229881 1.283 11.216 0.264 0.2797 -0.3258 -0.2805 24436TIP3 H129882 1.343 11.141 0.261 -0.9532 -1.4869 1.9506 24436TIP3 H229883 1.305 11.261 0.345 0.5602 1.4159 -1.2733 24437TIP3 OH229884 2.841 1.512 0.577 -0.0998 -0.2003 0.0470 24437TIP3 H129885 2.797 1.468 0.649 0.9718 1.2130 1.6272 24437TIP3 H229886 2.806 1.602 0.579 0.5726 0.0893 -0.6436 24438TIP3 OH229887 7.116 10.360 1.281 -0.2758 -0.0142 -0.0483 24438TIP3 H129888 7.211 10.363 1.292 -0.2444 0.4238 -0.4444 24438TIP3 H229889 7.098 10.270 1.252 -0.0310 -0.2281 0.4426 24439TIP3 OH229890 7.891 10.873 9.855 0.2952 -0.0861 0.2861 24439TIP3 H129891 7.940 10.928 9.794 1.8672 -0.3908 1.2240 24439TIP3 H229892 7.894 10.785 9.816 0.7224 -0.1533 0.4677 24440TIP3 OH229893 11.454 2.398 1.791 -0.3925 0.0135 0.3789 24440TIP3 H129894 11.436 2.305 1.776 -0.3234 0.3728 -2.4272 24440TIP3 H229895 11.462 2.406 1.886 -1.3331 -2.6616 0.7588 24441TIP3 OH229896 5.789 9.231 10.222 -0.1125 0.4462 -0.3211 24441TIP3 H129897 5.746 9.242 10.307 -2.3623 1.7669 -1.5371 24441TIP3 H229898 5.882 9.225 10.243 -0.5023 1.8107 2.1472 24442TIP3 OH229899 6.717 4.562 11.476 0.1739 -0.9165 -0.5071 24442TIP3 H129900 6.767 4.626 11.425 0.9405 -0.8180 0.3453 24442TIP3 H229901 6.626 4.580 11.454 0.1982 1.8447 1.2347 24443TIP3 OH229902 10.183 11.084 12.508 -0.2604 -0.5209 -0.1947 24443TIP3 H129903 10.261 11.137 12.525 1.0703 -0.8615 -4.2321 24443TIP3 H229904 10.129 11.138 12.451 -3.4347 -0.0832 2.8996 24444TIP3 OH229905 7.959 0.044 11.993 -0.5116 -0.7903 0.3609 24444TIP3 H129906 7.912 -0.036 11.969 -1.3700 0.3148 -1.9369 24444TIP3 H229907 7.895 0.096 12.041 0.2501 -1.6807 2.4605 24445TIP3 OH229908 2.017 1.960 1.205 0.0245 -0.1763 0.4978 24445TIP3 H129909 2.094 1.924 1.249 0.5060 -0.6869 -0.7227 24445TIP3 H229910 2.052 2.017 1.136 -0.6419 4.4675 3.5428 24446TIP3 OH229911 3.571 10.578 0.923 -0.0653 -0.4189 0.5860 24446TIP3 H129912 3.506 10.510 0.937 -0.5395 0.0986 0.9091 24446TIP3 H229913 3.521 10.652 0.888 -0.3146 1.2729 4.1187 24447TIP3 OH229914 5.227 10.202 9.146 0.1652 -0.5069 -0.1670 24447TIP3 H129915 5.263 10.287 9.168 0.5934 -0.6381 -0.3417 24447TIP3 H229916 5.222 10.155 9.229 1.1630 -0.7699 -0.2414 24448TIP3 OH229917 10.016 3.391 13.146 -0.0091 0.0586 0.0169 24448TIP3 H129918 9.970 3.348 13.218 -0.6850 0.9328 0.1228 24448TIP3 H229919 9.991 3.340 13.068 0.5345 -0.7449 0.3612 24449TIP3 OH229920 10.543 0.514 0.971 0.5435 -0.0004 -0.2827 24449TIP3 H129921 10.630 0.554 0.965 0.7762 -0.6633 -2.3140 24449TIP3 H229922 10.549 0.437 0.914 -0.8670 -1.0647 0.9354 24450TIP3 OH229923 10.439 8.249 12.551 -0.6241 -0.0472 0.1001 24450TIP3 H129924 10.509 8.237 12.616 -0.5599 -0.4209 -0.0337 24450TIP3 H229925 10.485 8.248 12.467 -0.0356 4.9029 0.0694 24451TIP3 OH229926 8.731 3.410 12.750 0.0343 0.4571 0.0153 24451TIP3 H129927 8.649 3.457 12.763 -0.6515 -0.9386 1.0094 24451TIP3 H229928 8.772 3.407 12.836 0.1967 -0.4801 -0.0794 24452TIP3 OH229929 4.551 2.458 0.210 -0.5415 -0.5624 -0.1106 24452TIP3 H129930 4.573 2.369 0.183 -0.0342 -0.5451 0.2301 24452TIP3 H229931 4.628 2.510 0.186 0.2345 -0.6699 1.9380 24453TIP3 OH229932 6.087 9.436 10.112 0.2481 0.4896 -0.0827 24453TIP3 H129933 6.100 9.473 10.199 0.1602 -0.6744 0.4505 24453TIP3 H229934 6.166 9.386 10.095 -0.3812 -0.5683 0.0092 24454TIP3 OH229935 7.016 2.600 11.246 -0.1959 -0.1054 -0.0449 24454TIP3 H129936 7.094 2.615 11.298 0.3870 0.2612 -1.0110 24454TIP3 H229937 6.962 2.678 11.260 0.1106 0.1442 -0.2765 24455TIP3 OH229938 8.144 1.178 2.664 0.3041 0.6795 -0.2058 24455TIP3 H129939 8.100 1.152 2.745 0.8868 0.9944 0.2290 24455TIP3 H229940 8.211 1.111 2.651 -0.1297 0.3390 -0.7255 24456TIP3 OH229941 7.869 6.842 2.870 -0.0596 -0.0541 -0.3962 24456TIP3 H129942 7.792 6.790 2.893 -1.1724 1.9517 0.6248 24456TIP3 H229943 7.866 6.847 2.774 -1.1213 -0.1460 -0.3791 24457TIP3 OH229944 4.976 1.772 10.335 -0.3499 0.2068 0.2649 24457TIP3 H129945 4.927 1.699 10.373 -0.7346 0.5426 0.4224 24457TIP3 H229946 4.973 1.756 10.240 0.1265 -0.3276 0.3414 24458TIP3 OH229947 9.730 3.956 4.174 -0.0295 -0.3228 -0.1539 24458TIP3 H129948 9.693 3.903 4.104 1.7323 -0.0194 -1.3909 24458TIP3 H229949 9.686 4.041 4.165 -1.1707 -0.8341 0.3542 24459TIP3 OH229950 5.876 10.750 9.094 -0.2010 0.3915 0.5382 24459TIP3 H129951 5.850 10.828 9.045 -0.7545 -0.0710 0.0804 24459TIP3 H229952 5.826 10.754 9.175 1.5795 1.7762 1.6594 24460TIP3 OH229953 3.952 9.203 1.973 0.2512 -1.1208 -0.6231 24460TIP3 H129954 3.959 9.108 1.980 -2.6431 -1.4751 -0.9924 24460TIP3 H229955 3.976 9.236 2.060 -1.1915 -2.4531 0.3409 24461TIP3 OH229956 3.850 2.842 10.167 0.6408 -0.0465 -0.2369 24461TIP3 H129957 3.812 2.923 10.202 1.1211 -0.2779 0.8646 24461TIP3 H229958 3.904 2.870 10.094 0.4698 0.5807 -0.1246 24462TIP3 OH229959 7.906 8.667 12.332 -0.0059 0.1993 -0.1278 24462TIP3 H129960 7.987 8.616 12.335 0.3645 0.7928 0.0070 24462TIP3 H229961 7.839 8.606 12.364 0.3027 -0.4311 -0.6395 24463TIP3 OH229962 6.053 8.181 2.814 -0.4137 0.0445 0.2485 24463TIP3 H129963 5.962 8.163 2.793 -0.7724 -0.2278 1.9421 24463TIP3 H229964 6.077 8.254 2.757 -0.8105 -1.6081 -2.2275 24464TIP3 OH229965 7.448 2.405 12.615 -0.1435 0.6550 0.2086 24464TIP3 H129966 7.377 2.451 12.659 0.1173 1.3520 -0.0887 24464TIP3 H229967 7.418 2.314 12.609 -1.5473 1.1591 -0.9911 24465TIP3 OH229968 11.123 6.970 1.467 -0.3020 0.5355 0.1096 24465TIP3 H129969 11.180 6.897 1.446 -0.2960 0.5548 0.0574 24465TIP3 H229970 11.117 7.020 1.386 -0.2664 0.6197 0.1590 24466TIP3 OH229971 2.056 10.463 12.902 -0.1453 0.1351 -1.0330 24466TIP3 H129972 1.999 10.512 12.843 1.6227 1.3133 -1.8446 24466TIP3 H229973 2.085 10.526 12.968 -3.3952 -1.5138 2.3114 24467TIP3 OH229974 7.883 0.575 10.371 -0.6618 0.0436 -0.3046 24467TIP3 H129975 7.840 0.504 10.322 -2.2469 -0.4446 1.6320 24467TIP3 H229976 7.811 0.626 10.406 0.3874 0.4071 1.4202 24468TIP3 OH229977 8.770 7.395 1.662 -0.2319 -0.1971 0.4539 24468TIP3 H129978 8.691 7.369 1.615 0.2988 -0.0399 -0.5486 24468TIP3 H229979 8.842 7.370 1.604 0.3640 1.9168 0.1892 24469TIP3 OH229980 5.519 8.191 12.935 0.8989 -0.4217 -0.1609 24469TIP3 H129981 5.461 8.148 12.872 0.8017 -4.6359 2.4079 24469TIP3 H229982 5.469 8.267 12.965 -1.3119 -1.3074 -1.3511 24470TIP3 OH229983 5.273 9.742 1.706 0.9840 -0.8500 -0.7501 24470TIP3 H129984 5.355 9.742 1.657 1.9788 0.0809 0.8209 24470TIP3 H229985 5.299 9.729 1.797 -0.3919 1.3408 0.0470 24471TIP3 OH229986 9.642 6.885 12.115 0.3357 -0.4082 0.1688 24471TIP3 H129987 9.630 6.884 12.020 -1.6843 0.5240 0.3576 24471TIP3 H229988 9.735 6.871 12.128 0.3442 -2.9337 -1.8503 24472TIP3 OH229989 7.984 11.060 3.895 -0.0155 -0.5775 -0.2767 24472TIP3 H129990 7.892 11.086 3.887 0.0949 0.5721 1.5761 24472TIP3 H229991 7.983 10.965 3.887 -1.2950 -0.5360 -0.8078 24473TIP3 OH229992 5.066 7.962 1.704 -0.7795 0.2685 -0.2794 24473TIP3 H129993 5.083 7.877 1.663 -1.6051 -0.2987 0.5312 24473TIP3 H229994 5.152 7.993 1.731 -0.4150 -0.0965 -0.9883 24474TIP3 OH229995 2.904 9.278 4.823 0.2290 -0.1086 0.6431 24474TIP3 H129996 2.909 9.307 4.732 2.1794 -0.4146 0.6195 24474TIP3 H229997 2.947 9.193 4.823 -3.3288 -2.0988 1.1399 24475TIP3 OH229998 6.927 1.234 1.578 0.1579 -0.5808 -0.4570 24475TIP3 H129999 6.929 1.169 1.648 0.5963 0.4349 0.4926 24475TIP3 H230000 7.018 1.254 1.559 0.0421 0.9873 0.4562 24476TIP3 OH230001 0.261 7.390 2.698 -0.6480 0.1557 0.0566 24476TIP3 H130002 0.290 7.305 2.664 0.7183 1.0614 -1.1933 24476TIP3 H230003 0.282 7.387 2.791 0.9048 -0.2828 -0.2834 24477TIP3 OH230004 7.836 7.121 2.341 -0.1726 -0.2488 -0.3330 24477TIP3 H130005 7.759 7.070 2.319 0.0812 -1.2807 1.0233 24477TIP3 H230006 7.897 7.106 2.268 0.9034 -4.0836 1.1314 24478TIP3 OH230007 4.465 9.816 10.868 -0.0411 -0.2325 0.0393 24478TIP3 H130008 4.453 9.848 10.778 0.0466 0.8161 0.3848 24478TIP3 H230009 4.542 9.760 10.864 -0.5316 -0.8639 -0.7009 24479TIP3 OH230010 6.392 3.096 10.554 0.2694 -0.4502 -0.1022 24479TIP3 H130011 6.335 3.164 10.518 -0.8233 -0.4192 1.5640 24479TIP3 H230012 6.481 3.125 10.533 -0.2525 0.4519 -1.1497 24480TIP3 OH230013 3.928 11.570 10.509 -0.1097 -0.2001 -0.3261 24480TIP3 H130014 3.987 11.618 10.451 -0.5832 -0.1524 -0.7757 24480TIP3 H230015 3.911 11.488 10.463 -2.0309 0.6387 -1.2001 24481TIP3 OH230016 10.175 8.141 12.634 0.1487 -0.3154 -0.0351 24481TIP3 H130017 10.164 8.093 12.552 -1.0215 0.4811 -0.3553 24481TIP3 H230018 10.264 8.177 12.629 -0.0617 0.0835 -1.1587 24482TIP3 OH230019 1.191 2.115 3.854 -0.0071 -0.3755 -0.4148 24482TIP3 H130020 1.197 2.184 3.788 1.0723 -0.7788 -0.7593 24482TIP3 H230021 1.135 2.151 3.922 0.9691 1.0475 -0.3392 24483TIP3 OH230022 1.748 3.394 11.702 0.3605 -0.1189 -0.2318 24483TIP3 H130023 1.809 3.467 11.689 0.2006 0.2342 0.9577 24483TIP3 H230024 1.802 3.325 11.742 1.0671 -1.5364 -3.2551 24484TIP3 OH230025 8.364 2.186 12.332 -0.5104 -0.4334 -0.4325 24484TIP3 H130026 8.310 2.241 12.276 -2.4404 0.7571 2.3325 24484TIP3 H230027 8.342 2.096 12.307 -3.1435 0.0345 -0.0807 24485TIP3 OH230028 9.359 8.386 2.576 -0.1783 0.1466 0.1641 24485TIP3 H130029 9.276 8.407 2.534 0.7509 2.6684 -0.6155 24485TIP3 H230030 9.347 8.410 2.668 -0.8749 -1.2926 0.4627 24486TIP3 OH230031 7.681 4.058 12.811 -0.0046 -0.5292 -0.2430 24486TIP3 H130032 7.764 4.073 12.767 -0.8346 -0.9178 -2.0302 24486TIP3 H230033 7.618 4.044 12.740 -1.6488 -0.0246 1.0513 24487TIP3 OH230034 5.449 10.336 1.381 0.1184 0.7902 -0.1487 24487TIP3 H130035 5.425 10.428 1.373 -0.3456 0.6180 -0.8928 24487TIP3 H230036 5.535 10.336 1.421 -0.5259 1.4903 1.3035 24488TIP3 OH230037 3.702 8.190 2.183 0.1815 -0.2689 0.0399 24488TIP3 H130038 3.713 8.181 2.089 0.0120 -0.1335 0.0088 24488TIP3 H230039 3.637 8.123 2.206 0.3555 -0.4245 0.0885 24489TIP3 OH230040 2.358 7.303 10.315 -0.1586 -0.2839 -0.1559 24489TIP3 H130041 2.349 7.213 10.348 0.4350 -0.1268 0.4563 24489TIP3 H230042 2.432 7.298 10.253 1.8810 0.3365 2.0867 24490TIP3 OH230043 11.286 1.386 0.387 -0.3009 -0.7424 -0.1780 24490TIP3 H130044 11.372 1.345 0.375 0.4981 0.2514 1.6539 24490TIP3 H230045 11.234 1.319 0.431 0.2357 -0.6743 0.6013 24491TIP3 OH230046 9.831 0.539 11.048 -0.1978 0.1226 0.6218 24491TIP3 H130047 9.749 0.509 11.086 -1.1965 -2.5097 -3.0248 24491TIP3 H230048 9.899 0.501 11.103 -1.4892 -1.4369 1.2266 24492TIP3 OH230049 6.185 7.544 10.109 -0.3810 0.3785 0.2152 24492TIP3 H130050 6.223 7.573 10.026 1.1858 1.5778 1.2732 24492TIP3 H230051 6.099 7.508 10.085 -0.0188 0.7619 -1.8902 24493TIP3 OH230052 1.483 11.539 8.464 0.8157 -0.1898 0.0926 24493TIP3 H130053 1.568 11.530 8.421 1.3953 -0.1257 1.1802 24493TIP3 H230054 1.480 11.630 8.493 -0.4071 0.3173 -1.4726 24494TIP3 OH230055 7.226 3.290 11.120 -0.1916 -0.4383 -0.0155 24494TIP3 H130056 7.269 3.252 11.197 1.5766 -0.0297 -0.7718 24494TIP3 H230057 7.218 3.383 11.141 2.2905 0.1025 -1.1325 24495TIP3 OH230058 1.634 2.288 11.411 0.6106 0.1976 0.3934 24495TIP3 H130059 1.633 2.206 11.362 0.7000 0.7261 -0.5080 24495TIP3 H230060 1.542 2.304 11.433 0.5632 -0.0178 0.3526 24496TIP3 OH230061 7.840 0.557 4.374 -0.4982 0.2161 -0.2207 24496TIP3 H130062 7.929 0.586 4.354 -0.0128 -0.6196 0.6526 24496TIP3 H230063 7.805 0.527 4.290 1.0207 -1.9752 -0.1444 24497TIP3 OH230064 10.860 3.820 2.645 -0.1751 0.2734 -0.2407 24497TIP3 H130065 10.814 3.815 2.561 -1.4784 -0.9267 0.4961 24497TIP3 H230066 10.823 3.748 2.696 2.4367 -0.6655 0.4793 24498TIP3 OH230067 7.255 10.754 13.350 -0.4393 0.4866 0.1689 24498TIP3 H130068 7.287 10.718 13.433 -1.0244 -1.9888 -0.5799 24498TIP3 H230069 7.311 10.714 13.283 -1.8181 0.0899 -0.7992 24499TIP3 OH230070 8.589 10.132 9.504 0.1330 -0.2983 -0.0250 24499TIP3 H130071 8.668 10.170 9.466 1.1665 -2.2095 0.0967 24499TIP3 H230072 8.569 10.188 9.579 1.2320 0.3757 -0.2149 24500TIP3 OH230073 11.460 2.091 13.375 -0.2750 0.3610 0.0173 24500TIP3 H130074 11.543 2.096 13.424 -0.2468 -0.8474 0.1316 24500TIP3 H230075 11.486 2.066 13.287 -0.4212 1.4343 -0.3502 24501TIP3 OH230076 11.341 10.156 1.220 -0.3943 0.3469 -0.1850 24501TIP3 H130077 11.248 10.177 1.215 -0.5886 -0.4180 0.0475 24501TIP3 H230078 11.351 10.113 1.305 0.1779 0.4313 -0.2047 24502TIP3 OH230079 2.686 9.286 13.055 -0.1598 -0.0149 -0.1748 24502TIP3 H130080 2.640 9.235 13.122 -1.4998 0.5201 -0.6688 24502TIP3 H230081 2.748 9.224 13.017 0.8771 -0.2557 1.7476 24503TIP3 OH230082 11.560 10.037 13.310 0.5318 -0.1721 0.0867 24503TIP3 H130083 11.590 10.123 13.341 1.2038 -0.3278 -0.1196 24503TIP3 H230084 11.537 9.990 13.391 -0.4997 0.4257 0.1649 24504TIP3 OH230085 3.263 7.727 10.266 -0.4978 0.8353 -0.0764 24504TIP3 H130086 3.225 7.655 10.316 -1.3654 0.9303 -0.5703 24504TIP3 H230087 3.241 7.806 10.316 -0.3149 0.8316 0.0108 24505TIP3 OH230088 0.455 6.792 13.155 0.1608 -0.0050 -0.3093 24505TIP3 H130089 0.409 6.866 13.194 0.9512 0.2481 0.1669 24505TIP3 H230090 0.542 6.825 13.136 0.4239 -0.7204 -0.3813 24506TIP3 OH230091 9.620 5.367 2.482 0.5179 0.4559 0.2735 24506TIP3 H130092 9.609 5.324 2.566 0.8809 1.2334 0.7247 24506TIP3 H230093 9.710 5.349 2.457 -0.1910 -1.6519 -1.0317 24507TIP3 OH230094 7.777 9.233 3.915 0.7377 0.0217 -0.1106 24507TIP3 H130095 7.732 9.255 3.833 0.8257 -0.9805 -0.4427 24507TIP3 H230096 7.707 9.203 3.973 0.9872 -2.1971 -0.8525 24508TIP3 OH230097 3.989 9.504 3.498 -0.1544 0.0272 0.4742 24508TIP3 H130098 3.993 9.476 3.407 0.2443 0.5915 0.3165 24508TIP3 H230099 3.902 9.541 3.508 0.0291 0.5446 0.1534 24509TIP3 OH230100 9.788 0.339 12.464 0.6234 -0.1888 -0.3929 24509TIP3 H130101 9.812 0.329 12.372 0.8839 1.4345 -0.5397 24509TIP3 H230102 9.871 0.344 12.510 0.5629 1.4854 -0.4061 24510TIP3 OH230103 3.288 10.755 11.169 0.2850 0.1460 -0.4431 24510TIP3 H130104 3.265 10.847 11.156 -0.5160 -0.3969 -3.6891 24510TIP3 H230105 3.350 10.736 11.099 1.7822 -1.4157 1.1986 24511TIP3 OH230106 4.741 11.274 13.342 -0.1949 -0.4006 -0.4057 24511TIP3 H130107 4.770 11.183 13.347 1.0492 -0.0034 0.0278 24511TIP3 H230108 4.773 11.304 13.257 0.4583 -0.0369 -0.0414 24512TIP3 OH230109 6.795 1.801 1.234 0.1121 1.0344 0.4221 24512TIP3 H130110 6.728 1.764 1.177 0.0449 0.2577 0.9847 24512TIP3 H230111 6.748 1.861 1.292 0.3474 2.7193 -1.0602 24513TIP3 OH230112 7.176 0.577 0.060 0.2079 -0.4915 0.7009 24513TIP3 H130113 7.123 0.569 0.139 0.4703 -1.7001 0.7822 24513TIP3 H230114 7.170 0.491 0.019 0.6939 -0.1081 -0.1939 24514TIP3 OH230115 7.082 7.403 3.494 0.1660 -0.3213 -0.2148 24514TIP3 H130116 7.160 7.444 3.532 -0.1271 0.7838 -0.7515 24514TIP3 H230117 7.111 7.315 3.468 0.4733 -0.9932 2.1606 24515TIP3 OH230118 2.564 10.450 2.999 -0.2304 -0.3994 -1.1242 24515TIP3 H130119 2.527 10.410 2.921 -2.1175 -1.3022 0.1792 24515TIP3 H230120 2.512 10.416 3.072 1.2361 0.6699 0.5232 24516TIP3 OH230121 6.634 9.222 3.542 0.1599 0.2015 -0.8989 24516TIP3 H130122 6.652 9.141 3.590 0.8476 0.8344 -0.0672 24516TIP3 H230123 6.578 9.273 3.601 -0.6690 0.1557 -1.6156 24517TIP3 OH230124 6.545 4.840 10.774 -0.2149 0.1356 0.4024 24517TIP3 H130125 6.521 4.786 10.849 2.1795 1.4701 2.3055 24517TIP3 H230126 6.546 4.930 10.809 -1.5286 1.1297 -1.9469 24518TIP3 OH230127 8.655 7.262 12.968 -0.4596 0.1790 -0.4754 24518TIP3 H130128 8.681 7.207 13.041 2.7421 -0.1063 -1.6847 24518TIP3 H230129 8.727 7.324 12.957 -0.9796 0.4330 -3.1667 24519TIP3 OH230130 4.223 0.136 8.714 0.1377 -0.1657 -0.1514 24519TIP3 H130131 4.156 0.076 8.746 0.6137 -0.1078 1.0305 24519TIP3 H230132 4.225 0.124 8.620 -0.3520 -1.3970 -0.0098 24520TIP3 OH230133 6.561 8.455 3.013 0.3857 -0.2679 0.0114 24520TIP3 H130134 6.526 8.376 2.973 -0.9631 -0.3834 1.3245 24520TIP3 H230135 6.503 8.472 3.088 0.5944 1.9786 -0.2558 24521TIP3 OH230136 8.054 2.464 12.652 -0.5291 -0.0967 0.4338 24521TIP3 H130137 8.146 2.446 12.673 -0.1072 0.6582 -0.6385 24521TIP3 H230138 8.005 2.434 12.728 0.7249 0.7204 1.6037 24522TIP3 OH230139 7.473 4.207 9.842 -0.0877 0.1523 -0.4493 24522TIP3 H130140 7.561 4.233 9.870 -0.2316 -1.1994 1.5107 24522TIP3 H230141 7.482 4.116 9.815 -0.8347 0.0772 -0.4658 24523TIP3 OH230142 5.876 10.249 11.024 -0.2303 -0.2493 -0.6605 24523TIP3 H130143 5.813 10.220 11.090 1.0196 0.6588 0.9983 24523TIP3 H230144 5.874 10.181 10.957 -2.4997 -0.5575 -0.3695 24524TIP3 OH230145 6.482 1.445 1.714 0.5614 0.2241 -0.2483 24524TIP3 H130146 6.572 1.463 1.739 0.5762 1.2127 -0.9356 24524TIP3 H230147 6.478 1.350 1.704 1.6439 0.2106 -0.6418 24525TIP3 OH230148 0.446 1.139 9.791 -0.2015 0.1938 0.1855 24525TIP3 H130149 0.436 1.234 9.787 0.9254 0.5524 3.0675 24525TIP3 H230150 0.538 1.126 9.815 -0.0811 -1.7050 -1.0666 24526TIP3 OH230151 7.871 10.053 12.452 0.0300 0.9422 0.2567 24526TIP3 H130152 7.923 10.085 12.378 -0.2030 0.1077 -0.2868 24526TIP3 H230153 7.876 10.123 12.517 2.0658 0.7892 0.3397 24527TIP3 OH230154 3.342 5.487 4.931 0.0721 0.1324 0.2893 24527TIP3 H130155 3.263 5.459 4.978 -0.6821 -0.8711 -1.4656 24527TIP3 H230156 3.396 5.408 4.926 -0.8331 -0.4295 -2.3161 24528TIP3 OH230157 1.089 8.186 3.426 0.6061 0.7947 0.0728 24528TIP3 H130158 1.002 8.221 3.446 1.0874 1.2534 1.4124 24528TIP3 H230159 1.103 8.211 3.334 -0.8885 0.2279 -0.3513 24529TIP3 OH230160 0.265 0.610 2.175 0.4524 0.5076 -0.5801 24529TIP3 H130161 0.320 0.547 2.129 1.6025 1.7701 -0.9996 24529TIP3 H230162 0.245 0.568 2.258 1.8013 -0.1351 -0.5540 24530TIP3 OH230163 1.345 2.563 0.772 0.2179 -0.2236 -0.1076 24530TIP3 H130164 1.293 2.560 0.692 -0.1984 -3.5733 0.1525 24530TIP3 H230165 1.436 2.557 0.742 0.2499 1.3258 -0.3864 24531TIP3 OH230166 5.652 10.502 1.706 0.7193 -0.7711 -0.8748 24531TIP3 H130167 5.687 10.590 1.719 1.5899 -1.2713 0.4061 24531TIP3 H230168 5.557 10.512 1.713 0.7044 0.2515 -2.0881 24532TIP3 OH230169 6.818 1.771 2.545 -0.2304 0.3903 -0.4732 24532TIP3 H130170 6.822 1.827 2.622 -3.1389 -0.2832 0.3035 24532TIP3 H230171 6.834 1.683 2.579 0.1999 0.2866 -0.9429 24533TIP3 OH230172 1.654 8.461 1.399 0.0796 0.2179 -0.2359 24533TIP3 H130173 1.656 8.370 1.367 0.4001 0.9106 -2.3605 24533TIP3 H230174 1.566 8.491 1.378 0.4071 0.7986 -0.8026 24534TIP3 OH230175 5.281 8.162 10.291 0.3664 0.5266 0.4111 24534TIP3 H130176 5.317 8.163 10.380 -0.8540 -1.1060 0.9596 24534TIP3 H230177 5.334 8.098 10.244 -1.2303 -1.3166 1.0114 24535TIP3 OH230178 10.821 3.432 2.146 -0.4371 -0.0035 -0.2927 24535TIP3 H130179 10.817 3.445 2.241 0.0438 -1.0336 -0.1252 24535TIP3 H230180 10.737 3.393 2.124 -0.7189 0.6246 -0.3678 24536TIP3 OH230181 3.011 0.022 2.916 0.3252 -0.1888 -0.2669 24536TIP3 H130182 2.943 0.036 2.851 1.7963 0.0338 -1.8369 24536TIP3 H230183 3.093 0.029 2.867 1.5494 0.9975 1.7775 24537TIP3 OH230184 2.157 1.686 9.288 -0.5203 0.5334 0.4530 24537TIP3 H130185 2.110 1.769 9.286 -0.4877 0.5681 1.0723 24537TIP3 H230186 2.147 1.654 9.378 -0.0863 0.1242 0.3617 24538TIP3 OH230187 11.004 8.579 8.982 -0.2253 -0.2023 0.6790 24538TIP3 H130188 10.939 8.611 8.919 0.3300 -0.2558 0.0621 24538TIP3 H230189 11.050 8.509 8.935 1.0874 0.6447 0.6370 24539TIP3 OH230190 4.553 8.917 0.643 -0.4250 -0.6530 -0.4365 24539TIP3 H130191 4.458 8.904 0.649 -0.6835 1.2565 0.2797 24539TIP3 H230192 4.564 9.012 0.638 1.4690 -0.8315 -0.4101 24540TIP3 OH230193 5.427 10.565 13.566 -0.2030 0.3139 -0.0841 24540TIP3 H130194 5.520 10.579 13.548 -0.0462 -1.1053 -0.5579 24540TIP3 H230195 5.387 10.650 13.552 0.9571 0.8397 -0.3693 24541TIP3 OH230196 1.694 6.870 11.254 -0.9100 0.1088 0.2880 24541TIP3 H130197 1.703 6.783 11.215 -0.1682 0.7333 -1.0157 24541TIP3 H230198 1.770 6.877 11.313 1.4676 1.3277 -2.6597 24542TIP3 OH230199 11.607 6.011 0.633 -0.7793 0.4670 -0.0369 24542TIP3 H130200 11.635 5.976 0.717 -0.4829 0.1194 -0.2787 24542TIP3 H230201 11.527 5.963 0.613 -1.7336 1.6587 0.7887 24543TIP3 OH230202 4.011 10.989 10.856 -0.7340 0.2331 0.0278 24543TIP3 H130203 4.075 10.949 10.914 0.5530 1.0011 -0.7971 24543TIP3 H230204 4.035 11.082 10.853 -0.6423 0.1977 -1.8199 24544TIP3 OH230205 5.313 2.104 10.597 0.3921 0.0067 -0.1066 24544TIP3 H130206 5.258 2.032 10.566 -0.0452 0.7361 -1.0927 24544TIP3 H230207 5.396 2.091 10.551 0.4728 -0.1304 0.0768 24545TIP3 OH230208 1.782 11.300 9.559 0.0838 0.5541 0.1764 24545TIP3 H130209 1.824 11.329 9.640 -0.0067 -1.3018 0.9264 24545TIP3 H230210 1.854 11.279 9.500 0.1957 -0.1678 0.5585 24546TIP3 OH230211 8.711 4.597 13.225 -0.3714 0.0077 -0.4875 24546TIP3 H130212 8.766 4.673 13.243 -1.6888 1.2198 -1.3620 24546TIP3 H230213 8.629 4.634 13.191 -0.8016 -1.8227 -1.5944 24547TIP3 OH230214 6.615 7.491 0.853 -0.4804 0.1042 -0.0081 24547TIP3 H130215 6.668 7.549 0.798 -0.2596 1.1357 1.2622 24547TIP3 H230216 6.675 7.421 0.879 0.0281 0.7990 0.7149 24548TIP3 OH230217 7.397 7.940 2.446 -0.0152 0.1461 -0.3019 24548TIP3 H130218 7.435 8.012 2.396 -0.8796 0.6109 -0.3023 24548TIP3 H230219 7.383 7.871 2.382 -1.6455 0.9361 -0.8589 24549TIP3 OH230220 1.362 3.250 3.913 -0.1747 -0.0160 -0.0544 24549TIP3 H130221 1.376 3.277 3.822 1.7646 1.0314 0.4948 24549TIP3 H230222 1.303 3.316 3.949 -3.1374 -1.8714 -1.1619 24550TIP3 OH230223 3.704 8.999 4.049 -0.0956 0.1757 -0.0066 24550TIP3 H130224 3.743 9.018 4.135 2.7062 -1.2010 -0.8390 24550TIP3 H230225 3.773 9.021 3.987 -1.0144 -1.5201 -1.7122 24551TIP3 OH230226 6.199 8.189 2.516 -0.2849 0.2856 -0.4925 24551TIP3 H130227 6.186 8.208 2.423 0.8425 -0.8109 -0.9042 24551TIP3 H230228 6.267 8.250 2.543 0.7977 -0.6846 -0.9186 24552TIP3 OH230229 9.111 9.371 2.957 -0.1372 0.0492 0.3220 24552TIP3 H130230 9.036 9.399 2.905 0.6785 0.7483 -0.5190 24552TIP3 H230231 9.151 9.301 2.907 0.5726 0.6280 0.0583 24553TIP3 OH230232 6.240 4.655 10.083 0.4307 0.2429 -0.8162 24553TIP3 H130233 6.147 4.673 10.095 0.4512 -0.0456 -0.1453 24553TIP3 H230234 6.274 4.733 10.039 -0.3064 -0.0622 -1.9831 24554TIP3 OH230235 1.771 9.883 10.013 1.0967 0.7256 -0.3939 24554TIP3 H130236 1.730 9.871 10.098 0.3028 -0.2387 -0.8788 24554TIP3 H230237 1.860 9.849 10.024 1.2435 1.2908 0.2309 24555TIP3 OH230238 7.066 10.370 8.927 0.0558 0.6736 0.1988 24555TIP3 H130239 7.005 10.354 8.855 1.5848 0.3245 -1.0712 24555TIP3 H230240 7.150 10.337 8.895 0.8885 0.9645 1.9658 24556TIP3 OH230241 8.370 10.692 1.951 0.1697 -1.0089 0.0818 24556TIP3 H130242 8.346 10.721 1.863 -0.3119 0.6611 0.7297 24556TIP3 H230243 8.287 10.672 1.993 0.3064 -0.5711 0.5600 24557TIP3 OH230244 9.346 10.656 0.108 -0.1358 0.0313 -0.0779 24557TIP3 H130245 9.354 10.652 0.013 -1.7138 -0.9457 -0.1873 24557TIP3 H230246 9.324 10.748 0.126 -1.2726 -0.0853 -0.7857 24558TIP3 OH230247 1.927 7.594 11.037 0.1399 -0.1325 -0.1728 24558TIP3 H130248 1.845 7.631 11.006 -1.5094 -1.9746 1.7583 24558TIP3 H230249 1.958 7.656 11.103 -0.5440 -0.2608 0.2653 24559TIP3 OH230250 4.828 11.411 8.300 0.1127 0.6917 -0.2218 24559TIP3 H130251 4.801 11.319 8.296 1.5058 0.2838 -3.3416 24559TIP3 H230252 4.761 11.458 8.250 -0.1973 1.2686 0.7252 24560TIP3 OH230253 9.932 10.758 10.658 0.2309 -0.6568 -0.2394 24560TIP3 H130254 9.903 10.810 10.583 1.4920 0.6763 0.1610 24560TIP3 H230255 10.024 10.739 10.640 0.4289 -0.6976 0.7674 24561TIP3 OH230256 3.614 0.488 13.110 0.6130 -0.4277 0.3894 24561TIP3 H130257 3.677 0.551 13.076 -1.2399 1.1351 -0.3413 24561TIP3 H230258 3.582 0.527 13.191 -0.8723 -0.1559 -0.2926 24562TIP3 OH230259 2.767 5.083 4.508 -0.1309 -0.0552 0.4416 24562TIP3 H130260 2.768 5.177 4.490 -0.0821 -0.0899 0.2671 24562TIP3 H230261 2.720 5.076 4.591 -0.9546 0.0507 -0.0016 24563TIP3 OH230262 3.124 9.853 3.688 -0.1234 -0.0757 0.0851 24563TIP3 H130263 3.109 9.828 3.597 -1.8917 0.6617 0.1124 24563TIP3 H230264 3.036 9.862 3.724 0.4743 1.9291 1.2109 24564TIP3 OH230265 6.347 8.067 2.853 -0.4116 0.2754 -0.1974 24564TIP3 H130266 6.264 8.074 2.806 -0.5104 1.5441 0.1302 24564TIP3 H230267 6.414 8.068 2.785 -0.6397 -0.2509 -0.4340 24565TIP3 OH230268 3.593 7.778 1.346 0.2395 -0.2383 -0.6016 24565TIP3 H130269 3.668 7.735 1.387 0.1425 -0.9275 -1.1281 24565TIP3 H230270 3.632 7.835 1.279 0.3245 -0.0814 -0.4215 24566TIP3 OH230271 3.240 11.635 10.075 0.0372 -1.0449 0.3787 24566TIP3 H130272 3.305 11.630 10.005 -1.8523 -0.9636 -1.5288 24566TIP3 H230273 3.244 11.550 10.119 1.0409 -1.2289 -0.0510 24567TIP3 OH230274 6.298 0.272 1.633 -0.3476 0.2981 -1.1159 24567TIP3 H130275 6.233 0.223 1.584 -1.4022 1.7608 -1.2281 24567TIP3 H230276 6.370 0.285 1.572 -1.3008 1.3821 -2.0460 24568TIP3 OH230277 8.487 6.460 11.265 0.7824 -0.2688 -0.1619 24568TIP3 H130278 8.485 6.500 11.178 1.6038 -1.5192 -0.7742 24568TIP3 H230279 8.527 6.374 11.252 1.0917 -0.4152 1.4843 24569TIP3 OH230280 6.427 0.870 4.300 0.1976 0.3851 0.0585 24569TIP3 H130281 6.355 0.893 4.241 -0.0185 -2.7260 -1.0703 24569TIP3 H230282 6.383 0.838 4.379 0.4088 0.2028 0.1003 24570TIP3 OH230283 10.035 3.402 11.910 -0.0938 -0.2412 -0.6877 24570TIP3 H130284 9.955 3.411 11.961 2.0802 -0.7210 3.1831 24570TIP3 H230285 10.060 3.492 11.888 -0.5470 0.0766 0.0688 24571TIP3 OH230286 0.987 0.564 9.316 0.2734 0.5151 0.1826 24571TIP3 H130287 0.962 0.488 9.369 0.3866 0.1959 -0.2210 24571TIP3 H230288 1.082 0.568 9.323 0.3885 -0.1393 -0.8149 24572TIP3 OH230289 2.602 8.324 13.299 -0.0364 0.4493 0.2944 24572TIP3 H130290 2.551 8.405 13.290 0.0787 0.4832 -0.0800 24572TIP3 H230291 2.540 8.254 13.278 -0.5697 0.3155 2.1340 24573TIP3 OH230292 1.422 10.806 10.484 -0.8577 0.2073 0.6261 24573TIP3 H130293 1.501 10.778 10.437 -0.7872 0.3630 0.6518 24573TIP3 H230294 1.427 10.762 10.569 -1.0827 -0.2279 0.4167 24574TIP3 OH230295 8.063 10.003 10.214 0.2810 -0.1716 0.5636 24574TIP3 H130296 7.982 10.052 10.223 -1.0487 -1.6892 -1.9773 24574TIP3 H230297 8.113 10.050 10.147 1.6514 0.8453 2.2246 24575TIP3 OH230298 5.151 7.698 1.597 0.2439 -0.1108 0.4376 24575TIP3 H130299 5.150 7.656 1.684 0.9085 0.5780 0.7883 24575TIP3 H230300 5.069 7.670 1.557 0.2587 -1.0351 1.0022 24576TIP3 OH230301 3.874 2.683 4.404 -0.2653 0.5174 0.2523 24576TIP3 H130302 3.934 2.687 4.478 0.7970 -1.2398 -0.4415 24576TIP3 H230303 3.931 2.677 4.327 -1.2892 -1.0060 -0.4525 24577TIP3 OH230304 1.694 7.290 11.791 -1.4338 -0.5330 0.2049 24577TIP3 H130305 1.647 7.229 11.847 0.1687 -1.0361 1.0551 24577TIP3 H230306 1.626 7.344 11.751 -2.6565 -0.5427 2.1821 24578TIP3 OH230307 4.942 5.819 0.873 0.1232 -0.3515 0.5189 24578TIP3 H130308 4.960 5.870 0.794 3.8888 0.1238 1.4975 24578TIP3 H230309 4.978 5.733 0.854 -1.4516 -1.1083 0.8024 24579TIP3 OH230310 11.135 8.583 9.653 0.1873 0.2772 -0.0251 24579TIP3 H130311 11.166 8.520 9.718 -0.9288 -0.1446 0.1209 24579TIP3 H230312 11.086 8.647 9.704 -0.5445 0.0404 -0.4127 24580TIP3 OH230313 5.497 1.087 2.345 -0.1189 0.2478 0.0508 24580TIP3 H130314 5.527 1.111 2.433 -0.3797 -1.4116 0.6270 24580TIP3 H230315 5.490 0.991 2.347 -1.5064 0.2745 -1.3330 24581TIP3 OH230316 11.005 9.367 9.647 -0.2019 0.0813 0.4550 24581TIP3 H130317 10.969 9.287 9.609 2.8046 -2.1063 1.7592 24581TIP3 H230318 11.015 9.347 9.740 -0.3388 2.4097 1.0169 24582TIP3 OH230319 3.514 1.732 5.187 0.0331 0.0764 0.2886 24582TIP3 H130320 3.567 1.680 5.127 -1.1393 -0.8877 0.0314 24582TIP3 H230321 3.489 1.810 5.137 0.7385 0.2722 0.2338 24583TIP3 OH230322 3.872 10.331 12.295 0.4452 -0.2732 0.1700 24583TIP3 H130323 3.821 10.258 12.260 -0.5975 1.2037 -1.5746 24583TIP3 H230324 3.861 10.325 12.390 -1.6787 -0.9526 -0.0688 24584TIP3 OH230325 9.027 4.321 11.362 0.4531 -0.2938 -0.0983 24584TIP3 H130326 8.970 4.270 11.304 -0.4356 0.7072 -0.1348 24584TIP3 H230327 9.107 4.335 11.311 0.4155 -1.0160 -0.3656 24585TIP3 OH230328 10.115 4.141 10.224 -0.0111 -0.9216 -0.2138 24585TIP3 H130329 10.125 4.057 10.179 -0.0669 -0.5110 -1.0037 24585TIP3 H230330 10.038 4.181 10.185 -0.5960 -0.9347 0.8745 24586TIP3 OH230331 7.911 9.797 8.947 0.3937 0.5946 0.3416 24586TIP3 H130332 7.882 9.801 8.856 1.9333 0.4409 -0.1945 24586TIP3 H230333 8.003 9.772 8.942 0.0993 -1.1281 2.0140 24587TIP3 OH230334 7.619 2.032 10.152 0.3606 -0.2008 0.3214 24587TIP3 H130335 7.626 1.953 10.205 0.7275 -0.1461 0.3573 24587TIP3 H230336 7.577 2.097 10.210 -1.3908 -0.8113 -0.2038 24588TIP3 OH230337 5.756 7.742 12.916 0.2041 0.1751 -0.0901 24588TIP3 H130338 5.681 7.688 12.890 -1.7565 2.3352 0.7494 24588TIP3 H230339 5.737 7.829 12.880 1.9839 0.9517 0.7218 24589TIP3 OH230340 5.608 3.053 2.783 0.2733 0.3708 -0.3592 24589TIP3 H130341 5.620 2.967 2.824 0.8216 -0.5495 -2.2982 24589TIP3 H230342 5.679 3.106 2.819 -0.7642 0.3905 1.7386 24590TIP3 OH230343 7.734 10.212 12.930 0.6408 -0.1702 -0.0535 24590TIP3 H130344 7.700 10.302 12.938 0.0055 -0.5070 1.5178 24590TIP3 H230345 7.827 10.220 12.951 0.5259 0.1003 0.3812 24591TIP3 OH230346 10.689 8.491 9.400 0.5269 0.6393 0.1891 24591TIP3 H130347 10.647 8.470 9.484 -2.7244 -0.1246 -1.4522 24591TIP3 H230348 10.779 8.460 9.410 -0.6334 -2.5277 2.2886 24592TIP3 OH230349 5.308 8.194 5.281 -0.1359 -0.3670 -0.3419 24592TIP3 H130350 5.276 8.114 5.240 2.8727 -1.9680 0.0824 24592TIP3 H230351 5.394 8.169 5.316 1.5678 3.3891 -1.3652 24593TIP3 OH230352 6.189 7.940 3.281 -0.0202 -0.0942 0.0247 24593TIP3 H130353 6.127 7.932 3.209 1.2306 0.1423 -1.1269 24593TIP3 H230354 6.233 7.855 3.285 0.6397 0.2308 -0.1874 24594TIP3 OH230355 7.692 2.840 10.266 -0.4016 -0.6830 -0.1764 24594TIP3 H130356 7.756 2.832 10.195 2.3381 1.3356 1.8150 24594TIP3 H230357 7.624 2.898 10.230 0.8433 0.1962 -1.2482 24595TIP3 OH230358 0.862 11.229 0.157 0.9733 -0.4812 0.5021 24595TIP3 H130359 0.804 11.199 0.227 -0.6377 -0.4229 -0.7603 24595TIP3 H230360 0.847 11.324 0.153 1.8357 -0.3257 0.7446 24596TIP3 OH230361 10.036 9.741 4.615 0.2931 -0.5821 -0.0567 24596TIP3 H130362 9.987 9.690 4.551 0.3803 0.1857 -0.7447 24596TIP3 H230363 10.126 9.711 4.606 0.5844 0.6346 -1.4230 24597TIP3 OH230364 8.627 10.783 12.095 -0.2063 -0.5832 -0.1764 24597TIP3 H130365 8.584 10.716 12.149 -0.2918 -0.9987 -0.7497 24597TIP3 H230366 8.720 10.770 12.110 -0.2498 0.2672 1.0099 24598TIP3 OH230367 11.567 8.597 12.201 -0.3530 0.2800 0.6437 24598TIP3 H130368 11.527 8.593 12.114 1.6489 -0.0246 -0.3214 24598TIP3 H230369 11.596 8.687 12.210 -1.1245 0.4731 1.2905 24599TIP3 OH230370 8.259 7.836 10.437 -0.1494 0.3093 0.2352 24599TIP3 H130371 8.202 7.765 10.407 -1.9337 1.5988 0.3975 24599TIP3 H230372 8.253 7.902 10.368 -0.5194 1.3278 1.2246 24600TIP3 OH230373 9.315 7.629 10.546 -0.1131 -0.6771 -0.4923 24600TIP3 H130374 9.346 7.660 10.462 1.9234 1.0473 0.7910 24600TIP3 H230375 9.273 7.705 10.586 -0.7350 -1.3583 0.1898 24601TIP3 OH230376 0.220 9.361 11.622 0.3476 -0.0846 0.3112 24601TIP3 H130377 0.296 9.374 11.679 0.6621 1.2527 -0.3658 24601TIP3 H230378 0.156 9.427 11.653 1.2596 2.0747 -2.0540 24602TIP3 OH230379 6.208 10.259 9.499 -0.3563 -0.0445 -0.2341 24602TIP3 H130380 6.229 10.206 9.422 1.0038 0.0631 0.0291 24602TIP3 H230381 6.171 10.196 9.561 -1.2225 -0.1803 -0.8712 24603TIP3 OH230382 9.660 8.447 3.017 0.0881 1.1061 0.1966 24603TIP3 H130383 9.754 8.453 2.997 0.2539 1.8656 1.1317 24603TIP3 H230384 9.656 8.448 3.112 -0.7172 -1.7464 0.2894 24604TIP3 OH230385 8.946 9.249 8.842 -0.3436 0.2191 -0.4737 24604TIP3 H130386 8.915 9.199 8.767 0.0035 -0.6462 -0.0574 24604TIP3 H230387 8.937 9.189 8.916 -0.5075 0.9914 0.1522 24605TIP3 OH230388 5.054 6.143 9.781 -0.4625 -0.6219 -0.6364 24605TIP3 H130389 5.081 6.086 9.709 0.5514 -2.5761 1.1840 24605TIP3 H230390 5.136 6.179 9.815 -1.0476 1.6099 -1.4288 24606TIP3 OH230391 5.449 9.183 10.477 -0.0804 0.1291 -0.2858 24606TIP3 H130392 5.544 9.177 10.484 -0.1316 -1.4409 -0.5069 24606TIP3 H230393 5.417 9.141 10.557 -0.5930 0.7485 -0.1596 24607TIP3 OH230394 6.060 7.794 1.681 -0.2751 0.3039 0.2224 24607TIP3 H130395 6.045 7.796 1.776 -1.4588 0.5551 0.0454 24607TIP3 H230396 6.082 7.703 1.663 0.9544 0.4518 0.8671 24608TIP3 OH230397 7.221 4.476 9.415 -0.2164 0.1168 0.0138 24608TIP3 H130398 7.260 4.417 9.480 -0.1644 1.1663 0.9556 24608TIP3 H230399 7.292 4.537 9.394 -0.4488 0.2044 -0.5187 24609TIP3 OH230400 3.040 11.326 0.079 0.8254 -0.2019 -0.7519 24609TIP3 H130401 2.955 11.364 0.055 0.4117 -0.3822 0.3488 24609TIP3 H230402 3.099 11.351 0.008 0.3266 1.6341 -0.5733 24610TIP3 OH230403 6.771 8.700 12.960 -0.4246 -0.6117 -0.4548 24610TIP3 H130404 6.843 8.687 12.899 -0.6083 -0.1087 -0.7893 24610TIP3 H230405 6.784 8.634 13.028 2.4062 1.7009 1.4530 24611TIP3 OH230406 10.417 1.240 12.498 0.5248 1.1175 -0.2970 24611TIP3 H130407 10.512 1.227 12.487 -0.0573 -1.7345 -4.4989 24611TIP3 H230408 10.392 1.295 12.424 -1.4213 -0.9175 -1.2734 24612TIP3 OH230409 10.039 1.463 1.815 0.3896 -0.1263 -0.2993 24612TIP3 H130410 9.982 1.413 1.757 -0.1772 -0.1206 0.2428 24612TIP3 H230411 10.093 1.397 1.859 0.3510 -0.1783 -0.3306 24613TIP3 OH230412 3.802 0.479 11.394 -0.5056 0.4123 -0.0163 24613TIP3 H130413 3.798 0.517 11.307 1.5620 2.2507 0.5990 24613TIP3 H230414 3.739 0.530 11.445 -2.5287 -1.3819 -0.6066 24614TIP3 OH230415 2.868 1.614 0.931 -0.8050 -0.0837 0.1787 24614TIP3 H130416 2.843 1.673 1.002 1.3936 0.5520 0.4907 24614TIP3 H230417 2.880 1.529 0.974 0.9959 0.4055 0.7092 24615TIP3 OH230418 3.502 9.534 12.768 0.4015 0.5047 -0.0039 24615TIP3 H130419 3.510 9.622 12.805 -1.1944 0.7110 -0.0531 24615TIP3 H230420 3.408 9.517 12.769 0.7126 -1.3293 0.2685 24616TIP3 OH230421 5.143 0.469 2.348 -0.0314 0.1819 -0.6819 24616TIP3 H130422 5.111 0.517 2.272 1.0281 0.4729 -0.9567 24616TIP3 H230423 5.234 0.496 2.357 -0.1824 0.2753 0.7910 24617TIP3 OH230424 4.475 0.128 10.903 0.1971 0.4172 0.9355 24617TIP3 H130425 4.406 0.082 10.952 -0.9007 0.7423 -0.2509 24617TIP3 H230426 4.467 0.219 10.930 0.7268 0.3270 1.4170 24618TIP3 OH230427 11.433 4.459 2.709 0.5787 -0.1713 0.3923 24618TIP3 H130428 11.494 4.512 2.760 0.9106 2.0328 -2.0444 24618TIP3 H230429 11.488 4.407 2.651 0.3528 1.8455 -1.8353 24619TIP3 OH230430 5.946 0.076 3.530 -0.4199 -0.7507 -0.1436 24619TIP3 H130431 5.865 0.094 3.481 -0.9749 -1.2764 0.5521 24619TIP3 H230432 5.959 0.155 3.583 -1.6474 -1.4486 1.2840 24620TIP3 OH230433 4.420 8.875 9.967 -0.8572 -0.4340 0.4704 24620TIP3 H130434 4.472 8.795 9.956 1.7717 0.7437 2.9687 24620TIP3 H230435 4.463 8.940 9.911 1.6418 0.9581 3.6651 24621TIP3 OH230436 5.629 8.698 4.139 -0.1577 0.4344 0.1687 24621TIP3 H130437 5.669 8.781 4.111 1.6229 -0.3405 0.2373 24621TIP3 H230438 5.704 8.643 4.163 -1.3881 -0.6581 1.6586 24622TIP3 OH230439 0.810 5.066 3.451 0.3290 0.3502 0.4401 24622TIP3 H130440 0.801 4.973 3.474 0.3361 0.1640 -0.2856 24622TIP3 H230441 0.856 5.065 3.367 -0.9271 0.9544 -0.2819 24623TIP3 OH230442 1.858 7.935 0.849 0.6563 -0.5796 0.1289 24623TIP3 H130443 1.858 7.840 0.839 0.5995 -0.4586 -1.1051 24623TIP3 H230444 1.923 7.966 0.786 -0.4012 0.2927 -0.5680 24624TIP3 OH230445 6.035 7.049 1.050 0.2022 0.2794 0.3468 24624TIP3 H130446 5.990 7.094 0.978 -0.6714 -0.1146 0.6269 24624TIP3 H230447 5.969 7.045 1.120 0.4334 -0.9512 0.5185 24625TIP3 OH230448 0.472 11.549 4.223 0.4438 -0.1230 0.0972 24625TIP3 H130449 0.378 11.539 4.204 -0.0182 -1.6356 2.6968 24625TIP3 H230450 0.507 11.461 4.211 1.0369 -0.0755 1.3812 24626TIP3 OH230451 9.803 10.495 10.459 0.4338 -0.5678 -0.1655 24626TIP3 H130452 9.792 10.559 10.389 -1.4790 -0.0436 0.5645 24626TIP3 H230453 9.799 10.410 10.415 -1.0221 -0.2523 -0.6721 24627TIP3 OH230454 9.207 11.043 1.856 0.3193 0.1557 -0.8939 24627TIP3 H130455 9.162 10.962 1.881 0.1637 0.2855 -0.7570 24627TIP3 H230456 9.291 11.013 1.822 -0.3031 -0.1753 -2.2319 24628TIP3 OH230457 7.675 7.516 1.753 -0.4625 0.0875 -0.2870 24628TIP3 H130458 7.678 7.611 1.735 -0.6652 0.1318 -0.0895 24628TIP3 H230459 7.767 7.489 1.752 -0.3180 0.4944 0.7518 24629TIP3 OH230460 10.596 1.549 12.418 -0.1682 0.0193 0.2470 24629TIP3 H130461 10.635 1.462 12.422 -0.2578 -0.1467 -1.7709 24629TIP3 H230462 10.503 1.534 12.400 0.2896 0.4812 -3.1050 24630TIP3 OH230463 3.225 8.044 0.730 0.4806 0.6594 0.2540 24630TIP3 H130464 3.248 7.952 0.727 -1.7008 0.0627 -0.0183 24630TIP3 H230465 3.134 8.045 0.760 0.8764 2.8189 1.6111 24631TIP3 OH230466 0.570 8.251 2.011 -0.3901 0.0098 -0.0872 24631TIP3 H130467 0.656 8.286 1.990 -0.7508 0.7588 -0.3664 24631TIP3 H230468 0.576 8.158 1.990 0.1854 0.1605 -0.6182 24632TIP3 OH230469 4.575 10.053 3.315 -0.1133 0.4049 0.0566 24632TIP3 H130470 4.666 10.020 3.316 -0.7257 -1.4063 0.4414 24632TIP3 H230471 4.552 10.063 3.407 -0.2283 1.1056 -0.0483 24633TIP3 OH230472 10.968 2.176 1.348 0.4010 -0.1826 0.0989 24633TIP3 H130473 10.911 2.123 1.404 -0.6683 -0.1318 -0.8857 24633TIP3 H230474 10.908 2.237 1.305 1.1535 -0.3671 -1.2624 24634TIP3 OH230475 9.136 2.560 5.060 0.3375 -0.5938 -0.6032 24634TIP3 H130476 9.202 2.573 5.127 -0.8079 0.4922 0.3446 24634TIP3 H230477 9.179 2.586 4.978 0.8252 0.8960 0.1041 24635TIP3 OH230478 11.332 0.517 10.952 -0.7035 -0.0941 -0.1883 24635TIP3 H130479 11.244 0.480 10.952 -0.9789 0.4849 -1.5786 24635TIP3 H230480 11.321 0.605 10.986 -0.2714 -0.7350 1.7526 24636TIP3 OH230481 4.267 8.215 1.766 -0.5224 0.4551 0.4124 24636TIP3 H130482 4.251 8.122 1.777 -2.4228 0.6719 -0.0446 24636TIP3 H230483 4.354 8.221 1.725 0.0512 -1.0287 1.3669 24637TIP3 OH230484 6.389 8.554 9.229 0.1634 -0.1409 0.1913 24637TIP3 H130485 6.394 8.459 9.221 -1.3671 -0.1810 -0.7924 24637TIP3 H230486 6.393 8.586 9.139 -2.1394 0.5077 0.2484 24638TIP3 OH230487 10.354 10.221 10.380 -0.0280 0.0176 0.6742 24638TIP3 H130488 10.440 10.180 10.382 -0.2326 -0.3904 1.1984 24638TIP3 H230489 10.293 10.150 10.361 -0.0705 0.6393 -1.8980 24639TIP3 OH230490 3.019 3.585 12.084 0.2872 0.0428 -0.0139 24639TIP3 H130491 3.049 3.498 12.057 -0.1601 0.0434 -0.5309 24639TIP3 H230492 2.977 3.621 12.006 1.3229 1.1217 -0.1071 24640TIP3 OH230493 6.926 1.204 2.505 0.0416 -0.3963 0.1951 24640TIP3 H130494 6.955 1.291 2.530 2.7240 -1.6170 1.7702 24640TIP3 H230495 6.973 1.185 2.424 -4.0062 1.2010 -2.8412 24641TIP3 OH230496 7.124 10.786 3.301 -0.0728 0.4947 0.0097 24641TIP3 H130497 7.165 10.713 3.254 -1.8765 -0.9655 0.5548 24641TIP3 H230498 7.068 10.829 3.237 0.1567 0.7065 -0.0475 24642TIP3 OH230499 7.940 5.756 11.607 -0.3609 -0.6390 0.6050 24642TIP3 H130500 8.007 5.815 11.642 0.8958 -1.2445 -0.6370 24642TIP3 H230501 7.939 5.775 11.513 -0.5574 -1.9500 0.3206 24643TIP3 OH230502 0.371 9.717 11.708 -0.1359 0.5665 0.1848 24643TIP3 H130503 0.341 9.705 11.618 0.9215 0.6164 -0.1920 24643TIP3 H230504 0.293 9.704 11.761 -0.8998 1.0643 -0.7683 24644TIP3 OH230505 5.864 7.136 3.590 -0.1799 0.1563 -0.8930 24644TIP3 H130506 5.795 7.069 3.587 -0.0591 -0.0018 -0.2880 24644TIP3 H230507 5.848 7.183 3.672 0.0948 0.4877 -1.0283 24645TIP3 OH230508 8.593 11.539 9.926 -0.1266 -0.0103 -0.2906 24645TIP3 H130509 8.673 11.488 9.938 -0.1663 -0.3219 -1.2684 24645TIP3 H230510 8.595 11.565 9.834 -0.6564 0.8261 -0.0766 24646TIP3 OH230511 11.479 10.777 12.749 0.0882 -0.8270 0.0683 24646TIP3 H130512 11.496 10.689 12.714 -0.2695 -1.4286 1.3354 24646TIP3 H230513 11.450 10.761 12.839 -1.5902 0.4940 -0.1927 24647TIP3 OH230514 8.219 7.839 3.379 -0.3653 -0.6622 -0.4314 24647TIP3 H130515 8.136 7.842 3.331 0.0685 0.2722 -1.1310 24647TIP3 H230516 8.275 7.781 3.328 -0.6949 -1.6107 0.2486 24648TIP3 OH230517 10.125 2.175 10.461 0.2311 -0.4910 -0.6930 24648TIP3 H130518 10.036 2.161 10.431 -0.8095 3.4743 -0.0043 24648TIP3 H230519 10.125 2.144 10.552 -1.1224 1.2249 -0.0521 24649TIP3 OH230520 10.087 9.243 11.486 -0.3540 0.6078 0.2601 24649TIP3 H130521 10.072 9.328 11.527 0.0133 1.2241 -0.8333 24649TIP3 H230522 10.003 9.220 11.447 -0.8177 -0.1725 1.6439 24650TIP3 OH230523 7.993 10.826 10.715 0.5497 0.5262 -0.4419 24650TIP3 H130524 7.996 10.736 10.682 0.3703 0.9849 -1.7511 24650TIP3 H230525 7.946 10.875 10.648 0.0307 1.4756 0.5769 24651TIP3 OH230526 5.895 4.111 -0.004 -0.2447 -0.2310 0.5331 24651TIP3 H130527 5.985 4.083 -0.018 0.0850 0.3277 1.5161 24651TIP3 H230528 5.860 4.050 0.061 -1.6615 -2.5694 -2.1425 24652TIP3 OH230529 7.518 2.174 2.423 0.1790 -0.0303 -0.6447 24652TIP3 H130530 7.491 2.266 2.434 -0.8774 -0.4316 0.3785 24652TIP3 H230531 7.515 2.159 2.329 0.5112 1.0262 -0.8374 24653TIP3 OH230532 1.183 5.757 1.334 -0.0869 0.6587 0.0253 24653TIP3 H130533 1.182 5.703 1.255 0.4090 -0.9911 1.0807 24653TIP3 H230534 1.236 5.834 1.311 -1.7953 1.3177 -1.8771 24654TIP3 OH230535 8.516 3.942 12.285 0.5141 -0.5357 -0.5068 24654TIP3 H130536 8.434 3.910 12.322 -0.1047 1.2535 -0.2111 24654TIP3 H230537 8.493 3.971 12.197 0.1496 2.3931 0.4586 24655TIP3 OH230538 7.431 7.426 11.315 -0.5280 -0.3517 0.8472 24655TIP3 H130539 7.429 7.512 11.274 -1.0417 -1.1427 -0.9242 24655TIP3 H230540 7.454 7.442 11.406 0.0639 1.5847 0.3933 24656TIP3 OH230541 2.467 10.439 9.617 -0.4245 -0.0858 0.2519 24656TIP3 H130542 2.426 10.525 9.631 0.9969 0.7508 -0.5608 24656TIP3 H230543 2.409 10.378 9.663 -1.4778 1.2949 0.8412 24657TIP3 OH230544 7.267 9.171 11.348 0.2180 0.8701 -0.0902 24657TIP3 H130545 7.299 9.084 11.325 -0.1948 1.0174 -1.2960 24657TIP3 H230546 7.337 9.230 11.319 0.4457 0.9525 0.6152 24658TIP3 OH230547 8.561 9.672 12.941 0.2067 -0.0987 -0.4325 24658TIP3 H130548 8.549 9.613 13.016 1.4907 -0.0287 -0.1554 24658TIP3 H230549 8.510 9.749 12.964 0.2050 -0.2676 0.1576 24659TIP3 OH230550 3.978 1.204 3.898 0.8297 -0.5544 0.1636 24659TIP3 H130551 4.011 1.163 3.817 1.4673 0.5270 -0.1524 24659TIP3 H230552 4.051 1.196 3.959 0.8795 -0.1021 0.1669 24660TIP3 OH230553 6.423 0.299 3.825 0.6667 -0.0454 -0.3703 24660TIP3 H130554 6.494 0.251 3.869 -0.3100 -1.5686 -0.4109 24660TIP3 H230555 6.343 0.259 3.858 -0.2185 1.8094 -0.1512 24661TIP3 OH230556 3.310 8.994 12.393 -0.2099 -0.4028 0.1325 24661TIP3 H130557 3.359 8.925 12.438 0.1304 -0.0033 0.3736 24661TIP3 H230558 3.219 8.962 12.394 -0.2335 -0.3432 1.2099 24662TIP3 OH230559 6.944 3.468 12.185 -0.2467 1.1373 -0.1440 24662TIP3 H130560 7.034 3.438 12.175 -0.7955 0.1670 -3.2109 24662TIP3 H230561 6.940 3.549 12.134 -1.2968 0.6627 -0.8553 24663TIP3 OH230562 7.430 11.562 13.451 0.0255 0.4420 -0.7247 24663TIP3 H130563 7.438 11.655 13.428 0.9835 0.8417 1.0933 24663TIP3 H230564 7.491 11.518 13.392 0.2156 1.0617 -1.0071 24664TIP3 OH230565 2.093 0.045 2.743 -0.4539 0.2296 0.1852 24664TIP3 H130566 2.118 -0.044 2.768 -0.9287 0.4240 1.4285 24664TIP3 H230567 2.009 0.060 2.785 -1.4498 0.5269 -1.7909 24665TIP3 OH230568 5.612 4.790 1.869 0.1610 0.2605 0.2855 24665TIP3 H130569 5.540 4.727 1.870 2.8132 -3.1054 -1.2164 24665TIP3 H230570 5.569 4.875 1.859 -3.6399 -1.2198 2.1581 24666TIP3 OH230571 2.576 11.259 9.451 -0.1338 -0.1941 0.5754 24666TIP3 H130572 2.628 11.248 9.530 -0.5420 1.2788 1.0933 24666TIP3 H230573 2.636 11.241 9.379 0.5720 -0.3622 1.1992 24667TIP3 OH230574 3.898 7.057 9.469 -0.5683 -0.7000 -0.0977 24667TIP3 H130575 3.919 6.988 9.532 -2.0508 0.3102 1.5590 24667TIP3 H230576 3.883 7.010 9.387 0.0902 -2.1685 0.5814 24668TIP3 OH230577 7.667 0.421 13.155 -0.2706 0.9829 0.3593 24668TIP3 H130578 7.760 0.442 13.149 -0.3759 1.2404 -0.6930 24668TIP3 H230579 7.654 0.394 13.246 1.0299 -0.0420 0.2759 24669TIP3 OH230580 0.696 7.755 2.729 0.0117 0.0181 0.0985 24669TIP3 H130581 0.660 7.754 2.817 0.9053 1.0135 0.5066 24669TIP3 H230582 0.639 7.698 2.678 -0.9014 -0.0475 1.1683 24670TIP3 OH230583 3.508 9.068 2.002 -0.7106 0.1627 0.2147 24670TIP3 H130584 3.550 9.022 2.074 -1.3868 -0.1920 0.3958 24670TIP3 H230585 3.446 9.127 2.044 -0.5757 0.4995 -0.0539 24671TIP3 OH230586 8.317 3.809 12.458 -0.0675 -0.6864 -0.2823 24671TIP3 H130587 8.260 3.753 12.405 -0.4171 -1.3302 0.7351 24671TIP3 H230588 8.366 3.747 12.513 1.8354 -0.1699 -1.3245 24672TIP3 OH230589 9.332 9.323 3.288 -0.6764 -0.0253 -0.0064 24672TIP3 H130590 9.242 9.356 3.292 0.4278 3.5476 -1.2323 24672TIP3 H230591 9.364 9.331 3.378 -0.7044 1.5921 -0.1165 24673TIP3 OH230592 10.866 0.515 4.159 -0.3957 -0.1111 0.1716 24673TIP3 H130593 10.800 0.584 4.158 -0.2656 0.0159 -0.4669 24673TIP3 H230594 10.854 0.471 4.243 -2.0124 -0.7876 -0.3973 24674TIP3 OH230595 10.908 8.610 13.570 -0.1536 -0.2661 0.2743 24674TIP3 H130596 10.985 8.664 13.587 -0.7190 0.3756 0.8161 24674TIP3 H230597 10.890 8.621 13.476 1.0229 -1.2484 -0.0991 24675TIP3 OH230598 10.182 6.960 11.190 -0.1450 -0.1457 -0.7149 24675TIP3 H130599 10.244 6.943 11.261 -2.5415 -1.3534 1.2690 24675TIP3 H230600 10.200 7.051 11.164 2.5370 -0.5163 -0.4386 24676TIP3 OH230601 11.261 8.013 3.001 -0.0532 -0.1361 -0.0809 24676TIP3 H130602 11.185 8.072 3.004 -1.2604 -1.6234 0.4429 24676TIP3 H230603 11.286 8.002 3.093 0.7057 0.2170 -0.2404 24677TIP3 OH230604 1.790 11.150 2.454 -0.2541 0.4495 0.2360 24677TIP3 H130605 1.725 11.167 2.523 0.0030 -0.4298 0.7103 24677TIP3 H230606 1.739 11.110 2.383 -0.4678 1.0849 0.0229 24678TIP3 OH230607 1.641 7.860 2.819 0.2380 0.4812 0.5677 24678TIP3 H130608 1.614 7.796 2.753 1.5847 0.0626 0.3970 24678TIP3 H230609 1.626 7.945 2.778 -2.2960 0.3663 1.0754 24679TIP3 OH230610 0.524 2.848 4.477 0.4735 0.0852 0.2921 24679TIP3 H130611 0.430 2.846 4.463 0.4951 -1.2747 0.2400 24679TIP3 H230612 0.561 2.799 4.403 1.0631 -1.1463 1.3714 24680TIP3 OH230613 7.792 2.659 9.478 0.1299 0.1288 -0.0681 24680TIP3 H130614 7.815 2.606 9.555 -0.4341 -0.5499 -0.3597 24680TIP3 H230615 7.746 2.735 9.515 -0.5540 -0.4229 0.2489 24681TIP3 OH230616 9.137 1.706 3.729 0.3555 -0.4617 -0.8787 24681TIP3 H130617 9.220 1.696 3.776 0.4101 -1.5156 -1.1891 24681TIP3 H230618 9.074 1.657 3.782 0.2349 -0.8953 -1.4198 24682TIP3 OH230619 3.573 6.442 12.800 -0.0056 -0.4278 -0.1657 24682TIP3 H130620 3.559 6.499 12.876 -0.9169 -1.1915 0.2729 24682TIP3 H230621 3.668 6.427 12.798 0.1261 0.3148 0.2877 24683TIP3 OH230622 5.536 10.214 9.297 0.4754 0.3228 0.1914 24683TIP3 H130623 5.629 10.191 9.293 0.5532 0.1940 1.8486 24683TIP3 H230624 5.501 10.157 9.366 -0.9705 -0.0381 -0.8178 24684TIP3 OH230625 9.182 1.868 5.255 0.1359 -0.3891 0.0592 24684TIP3 H130626 9.153 1.855 5.345 -1.6767 -1.3755 -0.6253 24684TIP3 H230627 9.209 1.780 5.226 -0.2115 -0.2647 -0.6567 24685TIP3 OH230628 1.823 5.506 4.775 0.1817 -0.3418 -0.5377 24685TIP3 H130629 1.904 5.558 4.779 0.1370 -0.3210 0.2390 24685TIP3 H230630 1.769 5.553 4.711 -0.4007 1.4040 1.1261 24686TIP3 OH230631 0.372 7.507 0.751 -0.3909 0.3071 0.5198 24686TIP3 H130632 0.299 7.531 0.694 0.1566 -1.3676 -0.9923 24686TIP3 H230633 0.331 7.455 0.821 -0.8255 0.6729 0.5457 24687TIP3 OH230634 7.023 8.570 9.988 0.7338 0.4839 0.1152 24687TIP3 H130635 7.002 8.654 9.947 0.0755 1.3175 2.0312 24687TIP3 H230636 7.081 8.526 9.925 -1.1559 1.1162 -2.2373 24688TIP3 OH230637 7.386 0.089 3.651 0.1145 0.0594 -0.2975 24688TIP3 H130638 7.307 0.139 3.670 0.4646 0.1064 1.1561 24688TIP3 H230639 7.374 0.006 3.697 0.0381 -0.7876 -1.7527 24689TIP3 OH230640 11.351 7.641 9.874 -0.0784 0.5296 0.6471 24689TIP3 H130641 11.369 7.620 9.966 0.9492 -0.9603 0.1410 24689TIP3 H230642 11.279 7.704 9.878 -1.2684 -0.8308 2.4402 24690TIP3 OH230643 10.226 1.774 11.901 0.2820 1.0747 0.3414 24690TIP3 H130644 10.178 1.736 11.828 -0.8929 0.1231 1.5519 24690TIP3 H230645 10.318 1.771 11.874 -0.1980 1.6606 -1.4693 24691TIP3 OH230646 10.296 7.107 10.506 0.1643 0.3161 -0.1737 24691TIP3 H130647 10.234 7.128 10.436 0.4490 -2.1744 -1.2627 24691TIP3 H230648 10.315 7.014 10.494 2.3416 0.4656 1.5587 24692TIP3 OH230649 0.133 7.828 11.596 0.2975 -0.0547 0.4531 24692TIP3 H130650 0.201 7.893 11.583 1.8367 -1.6431 0.1417 24692TIP3 H230651 0.114 7.830 11.690 -0.8529 1.9048 0.2219 24693TIP3 OH230652 7.702 1.565 10.919 0.4165 0.2424 -0.1457 24693TIP3 H130653 7.609 1.568 10.940 0.7568 0.2752 1.4418 24693TIP3 H230654 7.746 1.557 11.003 1.9009 0.9494 -0.8142 24694TIP3 OH230655 4.869 3.504 1.128 0.4540 0.4370 -0.0713 24694TIP3 H130656 4.809 3.574 1.101 0.3135 0.1744 -0.4385 24694TIP3 H230657 4.956 3.544 1.126 0.2854 0.8688 0.6185 24695TIP3 OH230658 7.863 8.206 12.676 -0.3587 -0.5636 0.2538 24695TIP3 H130659 7.950 8.227 12.709 -1.0040 0.4982 1.3612 24695TIP3 H230660 7.836 8.130 12.727 0.0020 -1.0616 -0.2774 24696TIP3 OH230661 5.158 9.503 3.550 0.2306 -0.2175 0.1950 24696TIP3 H130662 5.213 9.579 3.531 -2.0272 2.3196 2.9152 24696TIP3 H230663 5.204 9.458 3.621 -0.1715 0.7934 1.1279 24697TIP3 OH230664 0.789 6.295 12.815 0.1549 0.3905 0.0129 24697TIP3 H130665 0.777 6.357 12.887 1.1859 1.5603 -0.7854 24697TIP3 H230666 0.726 6.225 12.833 -1.0996 1.6809 0.9161 24698TIP3 OH230667 10.360 7.629 0.191 0.0983 -0.3198 0.0448 24698TIP3 H130668 10.322 7.699 0.139 1.5578 -0.0810 -0.7366 24698TIP3 H230669 10.285 7.589 0.235 -0.9517 0.6405 -0.8095 24699TIP3 OH230670 11.346 6.798 2.207 0.0185 0.1883 -1.1186 24699TIP3 H130671 11.360 6.841 2.122 -2.3249 1.1877 -1.0869 24699TIP3 H230672 11.285 6.727 2.188 -0.8124 0.6440 -0.2460 24700TIP3 OH230673 8.519 1.843 11.063 -0.0322 0.3578 0.7001 24700TIP3 H130674 8.505 1.755 11.098 0.0325 0.2308 0.4124 24700TIP3 H230675 8.568 1.829 10.981 -2.8150 0.3890 -1.1137 24701TIP3 OH230676 9.060 2.521 3.990 0.5314 0.0392 0.3285 24701TIP3 H130677 9.043 2.605 3.949 0.5534 -1.0810 -2.1122 24701TIP3 H230678 8.974 2.493 4.023 -0.2136 -0.4552 -1.8605 24702TIP3 OH230679 8.684 5.183 10.625 -0.2649 0.2940 -0.4559 24702TIP3 H130680 8.745 5.171 10.552 -1.1853 -2.5636 -0.8665 24702TIP3 H230681 8.691 5.103 10.676 -1.0145 1.4605 1.6066 24703TIP3 OH230682 10.790 10.151 1.159 0.4424 0.1857 1.3677 24703TIP3 H130683 10.833 10.205 1.093 0.4619 1.0405 2.0561 24703TIP3 H230684 10.787 10.206 1.237 -1.2842 -0.1051 1.5447 24704TIP3 OH230685 3.086 2.528 3.958 0.0394 0.0855 -0.1590 24704TIP3 H130686 3.126 2.615 3.973 -0.6652 0.1785 1.4377 24704TIP3 H230687 2.998 2.548 3.926 0.5152 -0.0942 -1.6459 24705TIP3 OH230688 0.234 8.777 2.277 0.3566 0.0696 -0.3915 24705TIP3 H130689 0.329 8.787 2.282 0.7603 -0.6671 -3.9597 24705TIP3 H230690 0.221 8.687 2.247 -1.3158 0.8458 -2.2020 24706TIP3 OH230691 4.854 6.075 10.201 0.3181 0.1814 -0.0446 24706TIP3 H130692 4.841 6.030 10.117 -0.0796 -0.9007 0.5636 24706TIP3 H230693 4.769 6.067 10.245 0.5246 0.7258 0.4659 24707TIP3 OH230694 9.032 10.033 13.201 0.3110 -0.1654 -0.1628 24707TIP3 H130695 8.990 9.951 13.227 -0.1486 0.6831 1.9779 24707TIP3 H230696 9.006 10.046 13.110 -1.5542 -1.2077 0.1745 24708TIP3 OH230697 2.474 10.448 11.786 0.8198 0.1514 0.1977 24708TIP3 H130698 2.492 10.381 11.852 2.5677 -0.3133 -0.6966 24708TIP3 H230699 2.392 10.419 11.745 1.7326 -1.6977 -0.4403 24709TIP3 OH230700 10.121 3.024 12.788 0.3983 0.3090 -0.1727 24709TIP3 H130701 10.160 3.038 12.701 1.7086 3.6022 0.7556 24709TIP3 H230702 10.071 2.943 12.780 0.8504 0.2289 -3.8357 24710TIP3 OH230703 3.694 7.258 4.377 -1.1219 -0.4036 0.3115 24710TIP3 H130704 3.642 7.184 4.409 -1.4185 -0.4493 -0.2523 24710TIP3 H230705 3.656 7.335 4.419 -0.4394 -0.6156 1.3604 24711TIP3 OH230706 0.129 5.198 2.852 -0.1211 0.1486 0.0236 24711TIP3 H130707 0.154 5.204 2.760 0.7378 -0.3591 0.2200 24711TIP3 H230708 0.197 5.145 2.893 0.3536 1.6450 1.2693 24712TIP3 OH230709 8.316 7.365 3.786 -0.4854 0.9641 0.2939 24712TIP3 H130710 8.247 7.304 3.760 -3.6854 3.3208 2.4195 24712TIP3 H230711 8.359 7.323 3.860 -0.9740 0.2724 0.1985 24713TIP3 OH230712 11.114 7.376 9.052 -0.0408 -0.3746 0.5558 24713TIP3 H130713 11.045 7.367 9.118 0.8048 -0.1374 1.5046 24713TIP3 H230714 11.073 7.347 8.970 -1.9290 1.8586 0.6242 24714TIP3 OH230715 7.762 8.428 3.056 0.5436 -0.4335 0.3493 24714TIP3 H130716 7.765 8.523 3.047 -1.6884 -0.4457 -1.2476 24714TIP3 H230717 7.844 8.398 3.016 0.2936 0.7305 -1.1023 24715TIP3 OH230718 7.258 3.119 12.617 -0.0239 -0.0296 -0.8259 24715TIP3 H130719 7.170 3.148 12.591 0.9687 1.8476 -2.3555 24715TIP3 H230720 7.258 3.127 12.712 -1.8164 -1.1409 -0.6664 24716TIP3 OH230721 1.647 8.015 10.659 -0.0706 0.1203 -0.3906 24716TIP3 H130722 1.665 8.088 10.600 -0.3081 0.8162 0.3850 24716TIP3 H230723 1.733 7.989 10.692 -0.1014 1.0824 0.5231 24717TIP3 OH230724 5.151 9.649 12.451 0.3764 0.1435 0.1961 24717TIP3 H130725 5.111 9.729 12.416 -0.1616 0.3209 1.1587 24717TIP3 H230726 5.242 9.653 12.423 -0.2932 -0.4227 -2.3280 24718TIP3 OH230727 6.634 8.783 10.950 -0.0341 0.1041 -0.5202 24718TIP3 H130728 6.541 8.792 10.967 -0.1171 -0.3783 -0.6960 24718TIP3 H230729 6.640 8.710 10.889 0.5190 -0.4244 0.1537 24719TIP3 OH230730 8.756 2.353 12.585 -0.1529 0.8282 0.3221 24719TIP3 H130731 8.711 2.312 12.511 -0.1623 0.3942 0.5596 24719TIP3 H230732 8.692 2.350 12.656 1.0897 -2.4277 1.5311 24720TIP3 OH230733 3.689 9.641 12.362 -0.1304 -0.3221 -0.2249 24720TIP3 H130734 3.753 9.571 12.347 -0.4126 -0.5398 -0.4096 24720TIP3 H230735 3.671 9.677 12.276 -0.4136 -0.3984 -0.1990 24721TIP3 OH230736 7.535 8.776 2.259 0.3578 -0.6952 0.2938 24721TIP3 H130737 7.495 8.792 2.173 -0.0232 -1.2064 0.3731 24721TIP3 H230738 7.590 8.699 2.246 3.0557 1.1775 -0.3631 24722TIP3 OH230739 4.173 11.416 11.423 -0.3283 -0.6621 -0.2932 24722TIP3 H130740 4.264 11.444 11.410 -0.2664 -0.6838 0.0778 24722TIP3 H230741 4.179 11.346 11.488 -0.7127 0.1286 0.6310 24723TIP3 OH230742 1.754 8.766 9.891 -0.1072 -0.1427 -0.0206 24723TIP3 H130743 1.663 8.777 9.917 0.0858 2.8303 -0.2536 24723TIP3 H230744 1.755 8.688 9.836 -1.9067 -2.0464 2.4125 24724TIP3 OH230745 3.430 5.074 2.356 0.0282 -0.1390 -0.5610 24724TIP3 H130746 3.436 4.979 2.369 -3.0629 -0.0814 2.9865 24724TIP3 H230747 3.345 5.087 2.314 -0.7313 1.0730 1.2147 24725TIP3 OH230748 4.866 11.188 3.222 0.2198 -0.1518 -0.2065 24725TIP3 H130749 4.961 11.194 3.209 -0.0051 0.1064 -2.0969 24725TIP3 H230750 4.838 11.119 3.161 -0.9938 0.9642 -0.9717 24726TIP3 OH230751 9.058 0.319 3.031 -0.4001 -0.2562 0.8262 24726TIP3 H130752 8.964 0.328 3.045 -0.5078 -0.0414 0.0093 24726TIP3 H230753 9.085 0.248 3.090 -1.0040 -0.0844 1.3166 24727TIP3 OH230754 11.006 6.293 8.514 -0.0670 -0.4031 0.1232 24727TIP3 H130755 10.926 6.296 8.461 0.1995 -1.6762 -0.3958 24727TIP3 H230756 11.012 6.379 8.554 -0.0089 0.8361 -2.3553 24728TIP3 OH230757 10.363 8.220 13.197 -0.1540 0.3028 0.1667 24728TIP3 H130758 10.429 8.239 13.131 -0.1598 0.2410 0.1433 24728TIP3 H230759 10.349 8.125 13.191 0.0363 0.2559 0.4315 24729TIP3 OH230760 5.402 9.185 4.434 0.2190 0.5695 0.4061 24729TIP3 H130761 5.472 9.146 4.487 1.9304 0.7769 -1.5512 24729TIP3 H230762 5.431 9.275 4.420 1.4396 -0.2253 -3.2518 24730TIP3 OH230763 5.962 9.267 12.092 -0.0472 -0.4389 0.9420 24730TIP3 H130764 5.901 9.300 12.025 2.5022 2.1559 -0.3309 24730TIP3 H230765 6.048 9.281 12.054 1.4647 -1.2604 3.8157 24731TIP3 OH230766 9.198 0.223 2.266 0.3660 0.7962 -0.2777 24731TIP3 H130767 9.173 0.299 2.319 -0.3584 -0.4329 1.2239 24731TIP3 H230768 9.114 0.184 2.241 0.7083 0.9988 -1.8891 24732TIP3 OH230769 5.879 5.674 10.281 0.0442 0.1322 0.6771 24732TIP3 H130770 5.922 5.609 10.336 -0.1941 -0.0276 0.6748 24732TIP3 H230771 5.898 5.758 10.323 0.9926 0.1284 0.2593 24733TIP3 OH230772 2.201 5.646 9.774 -0.5137 0.0494 0.6201 24733TIP3 H130773 2.201 5.564 9.822 -0.3804 0.2989 1.0478 24733TIP3 H230774 2.109 5.668 9.761 -0.5537 0.3260 1.3522 24734TIP3 OH230775 8.177 4.769 1.949 -0.1505 0.3426 0.1005 24734TIP3 H130776 8.121 4.846 1.961 2.3286 2.0739 1.2032 24734TIP3 H230777 8.119 4.695 1.970 -1.7464 2.0745 2.4296 24735TIP3 OH230778 1.251 3.381 12.475 -0.5915 -0.0581 -0.1460 24735TIP3 H130779 1.209 3.296 12.492 -1.1576 0.4751 1.3408 24735TIP3 H230780 1.274 3.378 12.383 -1.2952 -1.5311 -0.3172 24736TIP3 OH230781 6.035 0.030 13.363 -0.1411 -0.4846 0.1454 24736TIP3 H130782 6.051 0.112 13.410 1.6942 0.0314 -1.2628 24736TIP3 H230783 6.116 0.015 13.314 -1.4594 -1.6847 -1.7654 24737TIP3 OH230784 0.501 5.466 10.295 -0.2532 -0.3934 -0.2834 24737TIP3 H130785 0.521 5.392 10.238 0.0724 0.6504 -1.5734 24737TIP3 H230786 0.534 5.440 10.381 2.1091 -0.7803 -1.2218 24738TIP3 OH230787 6.894 10.240 9.369 0.3025 -0.1047 -0.0128 24738TIP3 H130788 6.917 10.308 9.306 -0.7649 -2.1594 -2.8303 24738TIP3 H230789 6.963 10.174 9.360 -1.1453 -1.5621 -0.9450 24739TIP3 OH230790 7.874 1.305 0.540 -0.5574 0.4298 0.3256 24739TIP3 H130791 7.883 1.389 0.497 -1.3749 0.3937 0.0545 24739TIP3 H230792 7.898 1.241 0.473 -0.1366 0.4375 0.4677 24740TIP3 OH230793 4.957 7.753 0.772 0.0368 -0.1785 0.4612 24740TIP3 H130794 4.959 7.849 0.774 1.7444 -0.1117 -1.2368 24740TIP3 H230795 4.868 7.730 0.797 -0.1040 1.7968 1.9815 24741TIP3 OH230796 6.840 0.236 10.444 0.1279 0.0908 0.3072 24741TIP3 H130797 6.775 0.304 10.460 1.2630 0.9367 1.5351 24741TIP3 H230798 6.847 0.231 10.349 0.3701 2.0613 0.1914 24742TIP3 OH230799 9.921 4.675 3.252 0.5982 -0.1251 -0.4557 24742TIP3 H130800 9.851 4.638 3.308 1.2647 -1.0213 -0.1832 24742TIP3 H230801 9.935 4.763 3.286 1.3114 -0.8103 1.1396 24743TIP3 OH230802 6.441 3.876 1.914 0.3306 -0.0712 0.0063 24743TIP3 H130803 6.427 3.785 1.885 3.0740 -1.0323 1.3328 24743TIP3 H230804 6.525 3.873 1.960 -0.0643 2.9479 1.0997 24744TIP3 OH230805 6.475 1.187 9.452 -0.0744 -0.2795 -0.0060 24744TIP3 H130806 6.435 1.188 9.365 1.2204 1.0436 -0.6373 24744TIP3 H230807 6.420 1.245 9.505 -0.8787 -1.1087 0.0925 24745TIP3 OH230808 7.059 6.491 1.593 -0.1025 0.0413 -0.0744 24745TIP3 H130809 7.117 6.565 1.610 0.6251 -0.6544 0.5573 24745TIP3 H230810 6.971 6.528 1.597 0.2632 0.9761 -0.3346 24746TIP3 OH230811 9.179 11.312 10.489 0.3306 0.0345 -0.0066 24746TIP3 H130812 9.261 11.272 10.519 0.7986 0.8742 -0.1398 24746TIP3 H230813 9.122 11.309 10.565 0.9738 0.7231 0.5158 24747TIP3 OH230814 5.593 10.597 0.290 -0.2510 -0.0140 0.1711 24747TIP3 H130815 5.570 10.674 0.342 -0.9762 -0.4733 0.5533 24747TIP3 H230816 5.686 10.583 0.308 -0.4420 -0.0604 1.2322 24748TIP3 OH230817 8.922 2.131 12.604 -0.0195 -0.0781 0.4038 24748TIP3 H130818 8.932 2.110 12.697 -1.2210 -0.8113 0.3863 24748TIP3 H230819 8.878 2.215 12.603 0.3414 0.1159 0.4855 24749TIP3 OH230820 4.530 9.925 9.439 0.3462 0.0891 -0.2096 24749TIP3 H130821 4.559 9.864 9.507 -0.2052 0.8460 0.7352 24749TIP3 H230822 4.522 10.009 9.484 -2.5393 0.1005 -0.5790 24750TIP3 OH230823 6.784 7.660 1.956 0.3642 -0.5939 -0.2862 24750TIP3 H130824 6.756 7.571 1.977 -0.7639 -0.6877 -2.0152 24750TIP3 H230825 6.856 7.649 1.893 1.3205 -0.2763 0.7169 24751TIP3 OH230826 0.466 0.009 13.225 0.5763 -0.5057 0.1973 24751TIP3 H130827 0.413 -0.071 13.233 -1.9249 1.2599 4.2616 24751TIP3 H230828 0.407 0.073 13.187 1.3105 0.3357 0.4486 24752TIP3 OH230829 0.860 10.076 0.472 0.4732 -0.4403 -0.6063 24752TIP3 H130830 0.788 10.076 0.536 0.5746 1.3873 -0.4242 24752TIP3 H230831 0.820 10.043 0.391 -0.0394 -1.3528 -0.0010 24753TIP3 OH230832 10.306 7.486 0.872 0.1155 -0.2789 0.2701 24753TIP3 H130833 10.317 7.529 0.957 -0.1358 -1.3272 0.8656 24753TIP3 H230834 10.211 7.483 0.858 -0.0859 -2.7979 1.4752 24754TIP3 OH230835 3.332 11.397 12.336 0.3425 0.6507 0.3402 24754TIP3 H130836 3.337 11.445 12.253 2.5148 0.9550 0.5954 24754TIP3 H230837 3.263 11.442 12.385 -0.8430 0.5967 -1.1842 24755TIP3 OH230838 3.027 0.024 0.898 0.2890 0.4131 -0.1881 24755TIP3 H130839 2.959 -0.018 0.950 -0.6213 -0.0697 -1.6881 24755TIP3 H230840 3.081 0.071 0.961 -2.6586 2.6436 0.9086 24756TIP3 OH230841 6.285 8.115 12.715 0.7052 -0.0361 0.5098 24756TIP3 H130842 6.325 8.159 12.639 0.7040 0.4774 0.7980 24756TIP3 H230843 6.347 8.130 12.787 0.0595 0.6786 0.9349 24757TIP3 OH230844 5.863 3.550 3.110 -0.5785 0.2898 -0.0312 24757TIP3 H130845 5.928 3.606 3.153 2.6781 -2.5232 -0.8284 24757TIP3 H230846 5.854 3.588 3.022 2.5659 -0.8851 -1.0151 24758TIP3 OH230847 10.646 8.580 9.678 0.0725 -0.1499 0.0588 24758TIP3 H130848 10.727 8.570 9.728 -0.1858 1.7773 0.9265 24758TIP3 H230849 10.606 8.660 9.711 -2.0132 -0.8300 -0.6274 24759TIP3 OH230850 10.739 4.995 3.236 -0.3797 -0.2046 -0.0730 24759TIP3 H130851 10.762 4.914 3.282 1.0328 -0.0195 -0.4033 24759TIP3 H230852 10.679 5.040 3.294 0.3678 -0.5784 1.0158 24760TIP3 OH230853 0.180 0.411 11.793 -0.4549 0.0288 -0.1419 24760TIP3 H130854 0.260 0.359 11.790 -0.5371 -0.2995 1.9100 24760TIP3 H230855 0.116 0.354 11.836 -0.2231 2.0962 3.3096 24761TIP3 OH230856 1.692 7.871 9.468 0.3675 -0.2856 -0.7511 24761TIP3 H130857 1.715 7.786 9.508 0.9629 0.6452 0.9817 24761TIP3 H230858 1.723 7.863 9.377 0.6953 -1.7991 -0.5429 24762TIP3 OH230859 3.312 11.303 10.595 0.4050 0.2015 -0.1419 24762TIP3 H130860 3.236 11.256 10.560 0.1430 0.4181 0.1363 24762TIP3 H230861 3.282 11.393 10.605 1.0880 0.5601 -1.2139 24763TIP3 OH230862 10.136 1.728 13.260 0.7549 0.6047 0.1790 24763TIP3 H130863 10.185 1.714 13.341 0.2708 0.5720 0.4747 24763TIP3 H230864 10.200 1.762 13.198 1.3777 -0.4359 0.2359 24764TIP3 OH230865 10.935 9.488 10.620 -0.0945 -0.2436 -0.0697 24764TIP3 H130866 10.960 9.536 10.699 -0.6829 0.1648 -0.1257 24764TIP3 H230867 10.863 9.431 10.648 0.1404 -0.5925 -0.1641 24765TIP3 OH230868 6.070 1.714 2.057 0.2978 -0.0276 0.1446 24765TIP3 H130869 6.152 1.724 2.009 1.2153 -1.3354 1.3652 24765TIP3 H230870 6.065 1.793 2.111 0.8148 -0.0013 0.1588 24766TIP3 OH230871 1.171 4.735 2.461 0.3749 -0.2975 0.5276 24766TIP3 H130872 1.144 4.807 2.404 -2.8664 0.3254 2.6108 24766TIP3 H230873 1.203 4.777 2.540 0.7866 -1.1724 0.8423 24767TIP3 OH230874 2.107 5.911 9.279 0.7705 -0.2252 -0.0056 24767TIP3 H130875 2.016 5.884 9.270 0.6405 0.5253 -1.1526 24767TIP3 H230876 2.135 5.875 9.363 -0.4247 -0.8990 0.1198 24768TIP3 OH230877 5.793 4.914 3.878 -0.5816 0.2016 0.3133 24768TIP3 H130878 5.699 4.930 3.885 -0.7652 -1.3474 2.5678 24768TIP3 H230879 5.828 4.936 3.965 0.4229 -3.1440 0.8863 24769TIP3 OH230880 9.173 5.537 4.134 -0.3374 -0.2860 0.0733 24769TIP3 H130881 9.090 5.511 4.093 0.0320 -3.2379 0.9399 24769TIP3 H230882 9.237 5.475 4.100 1.3899 1.3666 0.1255 24770TIP3 OH230883 2.689 2.526 3.541 0.5617 -0.2132 0.1849 24770TIP3 H130884 2.701 2.619 3.557 -0.0423 0.0492 -0.7682 24770TIP3 H230885 2.738 2.509 3.461 -1.0267 -0.2336 -0.8323 24771TIP3 OH230886 4.839 6.816 3.154 -0.4598 0.1511 -0.6568 24771TIP3 H130887 4.753 6.855 3.170 0.0947 0.4070 2.3729 24771TIP3 H230888 4.838 6.734 3.203 0.2088 -1.1511 -2.6843 24772TIP3 OH230889 11.015 11.488 4.346 0.8658 0.1950 0.2965 24772TIP3 H130890 10.970 11.572 4.349 -1.4027 -0.7161 -2.6187 24772TIP3 H230891 10.984 11.447 4.265 4.3997 -2.0962 -0.1258 24773TIP3 OH230892 6.123 9.198 11.673 -0.1340 0.1828 -0.3008 24773TIP3 H130893 6.047 9.255 11.658 -0.3226 0.2393 0.8300 24773TIP3 H230894 6.154 9.221 11.760 2.5116 1.6451 -1.5109 24774TIP3 OH230895 9.447 6.360 12.810 -0.4928 0.4519 -0.5218 24774TIP3 H130896 9.513 6.301 12.775 -0.2572 0.2851 0.1988 24774TIP3 H230897 9.401 6.393 12.732 -1.2496 -1.3807 -0.9193 24775TIP3 OH230898 3.530 9.628 10.701 0.4248 -0.2917 0.0821 24775TIP3 H130899 3.518 9.641 10.795 0.3591 0.4361 -0.0198 24775TIP3 H230900 3.616 9.586 10.693 0.8748 0.5356 0.4169 24776TIP3 OH230901 9.603 2.085 1.837 0.3540 0.1869 -0.5273 24776TIP3 H130902 9.663 2.121 1.903 0.4807 0.8513 -0.9966 24776TIP3 H230903 9.519 2.079 1.882 0.6806 -0.4039 0.0262 24777TIP3 OH230904 7.447 5.942 13.197 -0.1721 0.5511 -0.5315 24777TIP3 H130905 7.409 5.855 13.208 1.4764 0.0294 1.8766 24777TIP3 H230906 7.522 5.929 13.140 1.1543 -0.0531 1.2479 24778TIP3 OH230907 8.215 11.057 8.941 -0.3721 0.2138 -0.2100 24778TIP3 H130908 8.152 11.128 8.925 -0.1191 0.5401 0.2362 24778TIP3 H230909 8.264 11.050 8.859 -1.9505 -1.0479 -1.1296 24779TIP3 OH230910 1.792 4.406 1.982 -0.1559 0.2789 0.1964 24779TIP3 H130911 1.744 4.457 1.916 -0.1090 -0.3970 -0.3747 24779TIP3 H230912 1.832 4.335 1.932 0.1750 -0.0403 0.9088 24780TIP3 OH230913 10.996 1.121 2.973 0.6367 -0.2276 -0.6493 24780TIP3 H130914 11.037 1.138 2.888 0.0014 0.2671 -0.8643 24780TIP3 H230915 10.990 1.026 2.978 -0.7334 -0.2486 -1.8698 24781TIP3 OH230916 10.130 10.639 11.972 0.0714 0.4798 0.6273 24781TIP3 H130917 10.074 10.580 12.023 0.2033 -0.3609 -0.1530 24781TIP3 H230918 10.071 10.709 11.943 -0.4424 -0.0667 0.3308 24782TIP3 OH230919 0.183 2.046 3.332 0.2978 0.0215 -0.9353 24782TIP3 H130920 0.188 2.022 3.240 -1.1901 1.6080 -1.4826 24782TIP3 H230921 0.090 2.066 3.347 0.7495 1.2235 0.5136 24783TIP3 OH230922 9.479 7.690 12.315 0.6130 -0.0312 -0.0729 24783TIP3 H130923 9.539 7.693 12.390 -1.4351 -0.0574 1.6543 24783TIP3 H230924 9.426 7.769 12.323 -0.5582 -0.7222 -0.6492 24784TIP3 OH230925 6.890 4.635 3.244 -0.0003 -0.1669 0.1743 24784TIP3 H130926 6.854 4.722 3.226 -0.0491 0.2140 1.9790 24784TIP3 H230927 6.927 4.641 3.332 -0.8398 -2.2353 0.7257 24785TIP3 OH230928 4.973 9.853 10.304 -0.5711 0.1035 -0.2500 24785TIP3 H130929 4.930 9.928 10.344 -0.3237 0.1273 -0.0252 24785TIP3 H230930 5.066 9.877 10.300 -0.2743 -0.7195 1.0682 24786TIP3 OH230931 2.310 3.268 3.865 0.4926 0.2514 0.4087 24786TIP3 H130932 2.386 3.254 3.922 1.0368 2.0694 0.1783 24786TIP3 H230933 2.271 3.350 3.896 -0.7597 -0.1061 -0.1620 24787TIP3 OH230934 11.048 10.961 8.367 0.7011 -0.5898 0.0434 24787TIP3 H130935 10.953 10.962 8.351 0.2862 -2.7593 1.8112 24787TIP3 H230936 11.079 11.043 8.330 -1.8720 0.2257 -0.5627 24788TIP3 OH230937 9.398 11.135 8.060 0.2723 0.3308 0.1044 24788TIP3 H130938 9.303 11.134 8.071 0.2885 -0.2437 0.2354 24788TIP3 H230939 9.412 11.103 7.971 0.2933 1.6563 -0.3866 24789TIP3 OH230940 0.846 8.306 10.019 -0.6203 -0.0557 0.1124 24789TIP3 H130941 0.858 8.399 10.039 -1.0211 0.3076 -1.2166 24789TIP3 H230942 0.935 8.272 10.006 -0.5362 0.7973 -2.0231 24790TIP3 OH230943 7.966 9.831 8.642 -0.0344 -0.4343 0.2629 24790TIP3 H130944 7.999 9.868 8.560 -0.3033 -0.4041 0.1664 24790TIP3 H230945 8.020 9.753 8.656 1.2822 0.5618 1.0385 24791TIP3 OH230946 11.407 7.839 11.308 0.4039 -0.3791 0.8168 24791TIP3 H130947 11.313 7.819 11.312 0.2993 -0.4469 -1.1495 24791TIP3 H230948 11.449 7.763 11.347 -0.2310 -2.0797 -1.5997 24792TIP3 OH230949 4.870 6.213 9.388 -0.1847 -0.4431 0.2880 24792TIP3 H130950 4.798 6.186 9.444 -2.5284 0.2349 -2.1433 24792TIP3 H230951 4.827 6.245 9.308 2.8771 -2.4404 -2.4144 24793TIP3 OH230952 5.537 11.537 11.507 0.2345 0.1318 -0.3022 24793TIP3 H130953 5.504 11.623 11.534 -1.3252 -0.5920 0.2490 24793TIP3 H230954 5.610 11.556 11.448 -2.0583 1.9256 -2.8108 24794TIP3 OH230955 6.737 4.769 11.777 -0.4230 0.1716 0.7273 24794TIP3 H130956 6.794 4.807 11.710 -2.2066 1.3634 -0.1717 24794TIP3 H230957 6.710 4.843 11.832 -1.0953 -0.3659 1.1440 24795TIP3 OH230958 8.266 9.588 10.946 -0.7944 -0.4719 0.2143 24795TIP3 H130959 8.181 9.626 10.923 -1.5570 -2.0401 0.3376 24795TIP3 H230960 8.323 9.664 10.962 -2.3774 0.6110 0.9186 24796TIP3 OH230961 4.479 2.739 3.930 -0.2288 0.1623 -0.2695 24796TIP3 H130962 4.551 2.801 3.942 0.5977 -0.4129 -1.9843 24796TIP3 H230963 4.507 2.659 3.974 0.7974 -0.4827 -2.0177 24797TIP3 OH230964 9.405 9.081 12.909 0.2064 0.2663 0.5056 24797TIP3 H130965 9.425 9.010 12.970 -0.8693 -0.5268 -0.0249 24797TIP3 H230966 9.489 9.125 12.895 1.0365 -1.2736 0.3961 24798TIP3 OH230967 3.275 8.484 12.315 -0.4483 0.5849 -0.3320 24798TIP3 H130968 3.231 8.454 12.395 -0.2128 0.7393 -0.1435 24798TIP3 H230969 3.204 8.501 12.253 -0.7022 1.4823 0.1922 24799TIP3 OH230970 2.498 0.831 9.851 0.1997 0.0488 -0.1098 24799TIP3 H130971 2.593 0.838 9.849 0.4739 -2.3310 0.7477 24799TIP3 H230972 2.476 0.781 9.773 -0.1186 -1.0129 0.6344 24800TIP3 OH230973 4.200 7.566 2.753 -0.5948 0.0747 0.4305 24800TIP3 H130974 4.166 7.621 2.823 0.3197 -0.2033 1.1069 24800TIP3 H230975 4.230 7.486 2.797 -0.1042 -0.1523 -0.2897 24801TIP3 OH230976 8.203 10.773 13.111 0.4760 -0.1140 0.3521 24801TIP3 H130977 8.243 10.705 13.057 -0.7468 -0.3756 -0.2580 24801TIP3 H230978 8.135 10.811 13.056 0.2339 0.6834 1.1673 24802TIP3 OH230979 2.340 0.593 3.356 -0.3155 0.3078 0.2041 24802TIP3 H130980 2.325 0.628 3.268 -0.3571 0.2819 0.2014 24802TIP3 H230981 2.266 0.624 3.407 0.7099 2.0453 0.7292 24803TIP3 OH230982 10.172 4.999 4.091 -0.2709 -0.5809 0.0982 24803TIP3 H130983 10.141 5.087 4.112 0.3928 -0.5740 1.0808 24803TIP3 H230984 10.126 4.943 4.154 -1.0067 -1.0030 -0.7922 24804TIP3 OH230985 0.302 7.044 12.613 -0.2758 -0.2188 -0.1463 24804TIP3 H130986 0.243 7.083 12.677 -0.1647 0.4119 -0.4200 24804TIP3 H230987 0.264 7.067 12.528 0.1321 -0.1761 -0.3207 24805TIP3 OH230988 4.134 11.169 9.920 0.0403 -0.3312 0.0025 24805TIP3 H130989 4.226 11.177 9.945 0.1583 1.2491 -0.8399 24805TIP3 H230990 4.088 11.227 9.981 -0.3501 -0.7725 0.1299 24806TIP3 OH230991 8.470 4.207 0.921 0.2600 0.4803 0.0001 24806TIP3 H130992 8.394 4.169 0.965 0.1010 0.4183 -0.3265 24806TIP3 H230993 8.513 4.132 0.878 -0.0016 0.6491 -0.5655 24807TIP3 OH230994 9.751 2.189 3.019 -0.0903 0.1003 0.6674 24807TIP3 H130995 9.776 2.282 3.021 0.8923 -0.1086 -0.6058 24807TIP3 H230996 9.701 2.177 3.100 -0.9881 1.9306 0.4550 24808TIP3 OH230997 2.026 11.576 3.419 -0.9102 0.5712 0.3353 24808TIP3 H130998 1.951 11.601 3.365 -1.0480 0.0732 0.2949 24808TIP3 H230999 1.995 11.586 3.509 -0.4856 2.0019 0.3411 24809TIP3 OH231000 10.782 11.540 0.040 -0.2884 0.1844 -0.0645 24809TIP3 H131001 10.768 11.588 0.122 0.7676 -0.2652 0.3969 24809TIP3 H231002 10.702 11.490 0.028 -0.2387 -0.1872 1.0108 24810TIP3 OH231003 1.531 2.077 9.254 0.2141 0.0084 0.4351 24810TIP3 H131004 1.580 2.158 9.239 0.4334 0.1877 1.9339 24810TIP3 H231005 1.447 2.106 9.289 0.5744 -0.4085 1.7056 24811TIP3 OH231006 9.811 8.754 13.591 0.3105 1.1069 0.1871 24811TIP3 H131007 9.845 8.720 13.674 1.3389 -0.1324 -0.7077 24811TIP3 H231008 9.889 8.784 13.543 0.0882 -0.6282 -1.3876 24812TIP3 OH231009 4.512 9.128 2.478 -0.3709 -0.2187 0.0066 24812TIP3 H131010 4.562 9.199 2.439 -2.4620 0.7802 -1.0335 24812TIP3 H231011 4.566 9.051 2.466 0.9520 0.8081 -0.9597 24813TIP3 OH231012 0.649 3.311 12.820 -0.0007 0.4714 0.6689 24813TIP3 H131013 0.669 3.218 12.812 -0.6455 0.3808 -0.0504 24813TIP3 H231014 0.692 3.339 12.900 -0.9527 -0.7663 1.6525 24814TIP3 OH231015 7.475 8.317 3.778 -0.1634 0.2565 0.3980 24814TIP3 H131016 7.462 8.309 3.684 -1.5964 0.0785 0.5802 24814TIP3 H231017 7.437 8.237 3.814 -0.0105 0.5193 1.1586 24815TIP3 OH231018 1.946 10.138 12.468 -0.3841 0.0848 -0.1905 24815TIP3 H131019 1.857 10.173 12.471 -0.2911 0.4550 -1.2276 24815TIP3 H231020 1.950 10.091 12.384 0.5217 0.4271 -0.3501 24816TIP3 OH231021 8.824 0.246 9.134 -0.1812 -0.3582 -0.0303 24816TIP3 H131022 8.827 0.308 9.062 0.6002 3.8312 3.1960 24816TIP3 H231023 8.911 0.250 9.173 -0.3747 -2.9393 0.8639 24817TIP3 OH231024 1.487 6.261 12.084 0.2388 -0.0380 -0.2044 24817TIP3 H131025 1.435 6.228 12.158 1.2074 0.4928 0.7481 24817TIP3 H231026 1.438 6.235 12.006 -2.4796 2.0847 0.6485 24818TIP3 OH231027 8.226 3.479 1.531 0.2161 -0.4726 0.3692 24818TIP3 H131028 8.242 3.505 1.440 -1.6035 2.2422 0.6784 24818TIP3 H231029 8.269 3.547 1.582 -1.0689 -0.3997 1.4178 24819TIP3 OH231030 3.566 6.705 1.949 -0.4105 -0.0218 -0.1007 24819TIP3 H131031 3.591 6.759 1.874 -2.0012 -0.0820 -0.7095 24819TIP3 H231032 3.558 6.767 2.021 0.4892 0.1297 -0.1132 24820TIP3 OH231033 0.931 11.164 11.193 0.0780 0.9065 -0.1361 24820TIP3 H131034 0.879 11.245 11.187 2.0999 2.2704 -0.1139 24820TIP3 H231035 0.999 11.184 11.256 1.1306 -0.5487 -0.7548 24821TIP3 OH231036 0.475 4.601 12.061 0.1783 0.0499 -0.1932 24821TIP3 H131037 0.548 4.545 12.088 1.4674 1.6827 -0.1067 24821TIP3 H231038 0.488 4.682 12.110 -0.9722 0.8482 -1.1511 24822TIP3 OH231039 5.324 1.060 9.306 -0.0861 -0.0344 -0.1766 24822TIP3 H131040 5.279 1.131 9.353 1.7588 0.9646 0.1773 24822TIP3 H231041 5.279 1.055 9.222 -1.0896 0.6606 0.2899 24823TIP3 OH231042 11.042 5.995 0.258 0.4031 0.5001 -0.5817 24823TIP3 H131043 11.070 6.081 0.227 -1.8009 1.0964 -1.0800 24823TIP3 H231044 11.036 6.004 0.353 1.2745 0.5289 -0.5217 24824TIP3 OH231045 0.315 0.303 1.714 -0.1940 -0.1012 0.0620 24824TIP3 H131046 0.339 0.231 1.772 2.5375 0.3351 -0.3576 24824TIP3 H231047 0.287 0.374 1.772 -1.5778 -1.0179 0.5478 24825TIP3 OH231048 7.603 10.055 9.959 0.1783 -0.0191 -0.0346 24825TIP3 H131049 7.512 10.084 9.953 0.1523 0.0397 0.5344 24825TIP3 H231050 7.599 9.961 9.939 0.1697 0.2211 -1.2062 24826TIP3 OH231051 5.397 10.388 13.366 -0.0128 0.2247 0.1409 24826TIP3 H131052 5.474 10.335 13.391 1.2147 2.1108 0.5862 24826TIP3 H231053 5.399 10.462 13.427 -2.4732 0.1283 0.4287 24827TIP3 OH231054 2.457 5.320 3.477 0.5134 -0.3139 0.0415 24827TIP3 H131055 2.511 5.255 3.523 0.9714 -0.6120 -0.8968 24827TIP3 H231056 2.502 5.403 3.491 1.1676 -0.5431 -0.6392 24828TIP3 OH231057 6.756 3.921 13.087 -0.0853 0.0350 -0.4312 24828TIP3 H131058 6.836 3.903 13.036 0.7611 1.4496 0.3382 24828TIP3 H231059 6.736 4.013 13.068 -1.4183 -0.2265 -0.4105 24829TIP3 OH231060 2.673 7.295 4.792 -0.3183 -0.0007 -0.2789 24829TIP3 H131061 2.732 7.284 4.718 1.3580 -1.0271 1.1373 24829TIP3 H231062 2.621 7.215 4.793 0.6543 -0.6425 0.4657 24830TIP3 OH231063 7.978 1.381 2.744 0.1293 -0.1731 0.4988 24830TIP3 H131064 8.001 1.387 2.836 3.9716 -0.6774 -0.2588 24830TIP3 H231065 8.040 1.317 2.708 -2.0265 -0.9198 -2.2458 24831TIP3 OH231066 9.629 10.987 9.160 -0.3355 0.1392 0.5348 24831TIP3 H131067 9.598 10.966 9.248 0.0707 -0.1762 0.6043 24831TIP3 H231068 9.686 10.915 9.136 1.4216 1.3380 0.9399 24832TIP3 OH231069 5.759 6.906 11.133 0.6892 0.0433 -0.1397 24832TIP3 H131070 5.783 6.836 11.073 2.5035 0.6177 -0.1300 24832TIP3 H231071 5.824 6.974 11.119 -0.2914 1.2206 0.7498 24833TIP3 OH231072 1.374 11.214 2.625 0.0339 -0.1709 -0.6817 24833TIP3 H131073 1.337 11.135 2.585 -0.1466 0.2039 -1.2563 24833TIP3 H231074 1.401 11.185 2.713 -1.0938 -0.5926 -0.4580 24834TIP3 OH231075 6.781 8.016 10.834 -0.3434 -0.4443 -0.1146 24834TIP3 H131076 6.696 8.027 10.792 -0.1504 -0.1864 -0.4474 24834TIP3 H231077 6.835 8.086 10.796 0.0502 -0.6882 -0.0055 24835TIP3 OH231078 4.757 7.612 2.785 0.0234 -0.8117 -1.1198 24835TIP3 H131079 4.763 7.679 2.717 -0.0850 -0.8532 -1.1720 24835TIP3 H231080 4.681 7.559 2.758 0.4346 -1.2783 -1.3681 24836TIP3 OH231081 3.312 9.317 3.626 0.4010 0.1682 0.0022 24836TIP3 H131082 3.273 9.348 3.544 -1.4581 0.1899 0.8695 24836TIP3 H231083 3.252 9.250 3.657 1.1361 0.0993 1.3222 24837TIP3 OH231084 8.555 11.194 9.028 -0.4519 -0.1815 -0.0989 24837TIP3 H131085 8.472 11.240 9.021 -0.0883 0.5790 0.4839 24837TIP3 H231086 8.591 11.195 8.940 -1.2286 -0.8717 -0.4461 24838TIP3 OH231087 1.943 6.536 11.462 0.2837 -0.5443 0.2603 24838TIP3 H131088 1.966 6.512 11.372 -0.2829 -0.3077 0.0493 24838TIP3 H231089 1.852 6.566 11.457 0.3294 -0.2825 0.8684 24839TIP3 OH231090 10.102 6.799 11.661 0.4958 0.3325 0.3242 24839TIP3 H131091 10.119 6.733 11.593 3.9489 1.3343 0.0145 24839TIP3 H231092 10.019 6.838 11.636 0.9068 -0.3598 -2.5124 24840TIP3 OH231093 8.088 1.111 10.336 -0.0795 0.3304 -0.6208 24840TIP3 H131094 8.037 1.035 10.365 -0.0373 -0.4437 -2.4033 24840TIP3 H231095 8.073 1.178 10.403 1.0094 -1.6621 1.7935 24841TIP3 OH231096 0.036 5.728 11.299 0.4087 0.3182 0.3001 24841TIP3 H131097 0.019 5.636 11.282 1.2721 0.2970 -0.5410 24841TIP3 H231098 0.070 5.731 11.388 -0.2754 -0.0813 0.5795 24842TIP3 OH231099 8.281 4.563 9.718 0.2175 -0.0474 -0.0365 24842TIP3 H131100 8.231 4.627 9.769 0.8164 -0.7565 1.5253 24842TIP3 H231101 8.330 4.514 9.784 0.3645 -1.6000 -1.2487 24843TIP3 OH231102 3.418 4.892 3.466 -0.1113 -0.3621 0.1479 24843TIP3 H131103 3.500 4.937 3.486 -0.8014 1.2069 -0.3866 24843TIP3 H231104 3.436 4.800 3.486 1.3646 0.1192 1.2717 24844TIP3 OH231105 8.216 4.426 1.684 -0.4590 0.5394 -0.5006 24844TIP3 H131106 8.253 4.429 1.596 -1.8334 1.5953 -1.0759 24844TIP3 H231107 8.278 4.373 1.734 2.0930 2.6013 -1.2441 24845TIP3 OH231108 5.741 4.730 2.109 0.5632 0.1562 -0.0056 24845TIP3 H131109 5.692 4.725 2.027 -0.4370 -2.2658 0.6383 24845TIP3 H231110 5.708 4.808 2.152 -2.6340 -1.1773 0.2387 24846TIP3 OH231111 5.791 0.146 9.695 -0.7004 0.4452 0.0047 24846TIP3 H131112 5.802 0.239 9.713 -3.2371 1.0053 -0.8704 24846TIP3 H231113 5.737 0.113 9.767 0.3471 -0.4391 0.4245 24847TIP3 OH231114 8.780 10.952 0.835 0.4661 0.2957 -0.8449 24847TIP3 H131115 8.841 11.016 0.873 -0.6761 1.2586 -0.5804 24847TIP3 H231116 8.694 10.978 0.868 -0.6621 1.3749 -4.2834 24848TIP3 OH231117 2.321 2.133 9.510 0.1405 0.2238 -0.4320 24848TIP3 H131118 2.383 2.062 9.528 -1.6507 -1.0104 1.3044 24848TIP3 H231119 2.238 2.103 9.548 -0.8763 2.9467 -0.2607 24849TIP3 OH231120 9.991 10.672 13.013 0.4329 0.1457 0.0610 24849TIP3 H131121 10.017 10.762 13.033 -0.2560 0.2385 0.5893 24849TIP3 H231122 10.072 10.628 12.990 0.7954 0.8773 -0.0941 24850TIP3 OH231123 8.080 10.238 2.777 -0.8078 -0.0750 0.7738 24850TIP3 H131124 8.162 10.284 2.758 -0.1490 -0.2038 3.0646 24850TIP3 H231125 8.011 10.296 2.743 0.1558 0.6336 -0.0374 24851TIP3 OH231126 0.404 5.491 12.853 -0.3671 0.1322 0.5882 24851TIP3 H131127 0.358 5.522 12.775 -2.2994 0.2130 1.6882 24851TIP3 H231128 0.340 5.434 12.897 0.6205 0.1894 2.1675 24852TIP3 OH231129 0.468 0.224 9.848 -0.0317 0.1195 0.1627 24852TIP3 H131130 0.417 0.188 9.775 -2.6409 0.1907 1.8134 24852TIP3 H231131 0.540 0.162 9.860 1.2680 0.7876 -3.2233 24853TIP3 OH231132 7.055 10.434 0.852 0.1049 0.5861 -0.0780 24853TIP3 H131133 7.089 10.396 0.934 2.7083 0.3503 -1.1500 24853TIP3 H231134 7.109 10.511 0.837 1.1387 -0.5076 -2.5576 24854TIP3 OH231135 10.266 9.646 3.834 -0.0005 -0.2839 -0.2361 24854TIP3 H131136 10.356 9.655 3.801 0.3781 -0.8461 0.6034 24854TIP3 H231137 10.222 9.726 3.805 0.4159 -0.5625 -1.7126 24855TIP3 OH231138 6.371 11.206 1.996 0.4383 0.0475 -0.0389 24855TIP3 H131139 6.345 11.286 1.950 -0.2311 -0.1754 -0.0501 24855TIP3 H231140 6.440 11.168 1.941 -0.0497 0.0167 -0.6378 24856TIP3 OH231141 7.331 1.268 0.295 -0.4053 -0.3004 0.0080 24856TIP3 H131142 7.363 1.179 0.282 2.4268 0.2233 2.2592 24856TIP3 H231143 7.391 1.323 0.245 -1.3866 0.4341 -0.3981 24857TIP3 OH231144 9.373 0.994 12.700 0.7808 0.4761 0.4074 24857TIP3 H131145 9.379 0.936 12.777 -1.0425 -0.1958 0.0868 24857TIP3 H231146 9.336 1.075 12.734 0.4330 0.3526 0.3249 24858TIP3 OH231147 10.247 7.728 11.219 -0.2068 -0.3237 0.2623 24858TIP3 H131148 10.332 7.772 11.210 0.3814 -1.3143 0.7598 24858TIP3 H231149 10.245 7.665 11.147 -0.1813 -0.8291 0.6992 24859TIP3 OH231150 2.598 9.827 0.278 0.3828 -0.3395 -0.3855 24859TIP3 H131151 2.574 9.735 0.265 0.6817 -0.4149 -0.3934 24859TIP3 H231152 2.670 9.825 0.340 -0.1366 -0.0604 0.2423 24860TIP3 OH231153 7.224 10.873 10.116 -0.1501 -0.4992 -0.3308 24860TIP3 H131154 7.176 10.952 10.093 0.2411 0.0521 0.6694 24860TIP3 H231155 7.300 10.873 10.057 -1.2761 -1.3251 -1.8527 24861TIP3 OH231156 0.288 10.462 1.947 0.0935 0.5667 -0.1256 24861TIP3 H131157 0.374 10.486 1.981 0.6779 -1.8075 0.2602 24861TIP3 H231158 0.293 10.368 1.934 -2.5949 0.2915 0.2549 24862TIP3 OH231159 11.392 4.616 1.287 0.4645 0.2689 0.0915 24862TIP3 H131160 11.362 4.611 1.196 -1.4344 -1.9137 0.7508 24862TIP3 H231161 11.357 4.699 1.319 -2.0568 -0.6027 -0.1887 24863TIP3 OH231162 10.907 0.791 10.640 0.3731 0.1915 -0.4371 24863TIP3 H131163 10.881 0.768 10.551 -0.0187 -0.5662 -0.1338 24863TIP3 H231164 10.827 0.782 10.692 1.0660 -1.6211 0.4111 24864TIP3 OH231165 6.689 5.798 0.124 0.0201 -0.4148 0.7806 24864TIP3 H131166 6.626 5.731 0.098 -0.3084 -0.5725 1.9295 24864TIP3 H231167 6.743 5.812 0.046 -1.3793 -0.3255 -0.2060 24865TIP3 OH231168 4.088 2.552 11.038 0.3948 0.0466 0.1055 24865TIP3 H131169 4.103 2.489 11.109 0.3289 -0.2658 -0.1527 24865TIP3 H231170 3.999 2.584 11.053 0.5423 0.3165 0.4188 24866TIP3 OH231171 1.401 2.561 10.060 0.1871 0.2053 0.4017 24866TIP3 H131172 1.447 2.520 9.986 1.3744 0.0764 1.1740 24866TIP3 H231173 1.460 2.548 10.134 -1.3208 -0.3246 1.5422 24867TIP3 OH231174 1.065 10.313 2.661 0.3198 0.6564 -0.3782 24867TIP3 H131175 0.976 10.277 2.666 1.3727 -2.0771 0.4787 24867TIP3 H231176 1.065 10.385 2.725 -1.0639 0.2592 0.1176 24868TIP3 OH231177 8.214 6.122 12.180 0.4512 0.6372 -0.2838 24868TIP3 H131178 8.208 6.127 12.276 0.7506 2.1088 -0.3197 24868TIP3 H231179 8.126 6.142 12.150 0.3552 0.1635 -0.3281 24869TIP3 OH231180 0.728 8.226 13.344 0.4632 0.1244 0.1212 24869TIP3 H131181 0.677 8.145 13.352 -0.7512 0.8414 -0.2680 24869TIP3 H231182 0.757 8.227 13.253 -0.3326 0.5892 -0.1368 24870TIP3 OH231183 4.286 5.173 0.365 0.3275 0.2736 0.3766 24870TIP3 H131184 4.350 5.146 0.430 -0.7482 -2.0309 0.5856 24870TIP3 H231185 4.205 5.188 0.415 -0.5754 -1.7564 -0.3614 24871TIP3 OH231186 11.281 9.330 11.591 -0.0583 0.3029 -0.4664 24871TIP3 H131187 11.263 9.373 11.674 -0.4264 -0.9806 0.1527 24871TIP3 H231188 11.377 9.327 11.586 -0.0283 0.1248 0.0750 24872TIP3 OH231189 9.957 5.568 0.342 -0.2287 -0.0062 0.1491 24872TIP3 H131190 10.051 5.582 0.357 -0.0660 -0.2837 -0.5332 24872TIP3 H231191 9.914 5.602 0.420 0.5219 -1.1099 1.0626 24873TIP3 OH231192 9.748 0.793 10.486 -0.0116 -0.0055 0.2990 24873TIP3 H131193 9.655 0.809 10.472 -0.1004 -1.8213 -1.6375 24873TIP3 H231194 9.791 0.839 10.413 0.2684 -2.1302 -0.9521 24874TIP3 OH231195 0.390 2.970 8.316 -0.0564 0.0290 -0.3767 24874TIP3 H131196 0.315 2.999 8.369 -1.2435 -0.1229 -1.9149 24874TIP3 H231197 0.351 2.915 8.249 1.1610 1.6205 -2.4965 24875TIP3 OH231198 4.328 6.844 3.484 0.3162 -0.4604 0.3852 24875TIP3 H131199 4.416 6.869 3.513 0.4010 2.1424 -1.7199 24875TIP3 H231200 4.343 6.771 3.424 0.9716 -0.4655 0.5420 24876TIP3 OH231201 8.283 11.236 13.172 -0.4180 -0.0582 0.0123 24876TIP3 H131202 8.307 11.146 13.149 -0.9679 -0.0321 -0.6571 24876TIP3 H231203 8.353 11.264 13.232 -0.2094 -0.9048 0.1772 24877TIP3 OH231204 0.998 5.872 0.771 -0.0340 0.0248 -0.3840 24877TIP3 H131205 1.019 5.802 0.833 0.3564 1.9679 1.7712 24877TIP3 H231206 0.953 5.826 0.699 -0.8775 -2.2883 1.4755 24878TIP3 OH231207 9.340 9.021 10.106 -0.7029 -0.0546 -0.4444 24878TIP3 H131208 9.358 9.110 10.075 0.2152 0.2148 0.7949 24878TIP3 H231209 9.306 8.976 10.029 0.3426 0.9178 -1.5176 24879TIP3 OH231210 9.010 11.497 12.647 0.0960 0.6654 -0.5123 24879TIP3 H131211 9.020 11.580 12.600 -0.0249 0.4141 -0.9819 24879TIP3 H231212 9.007 11.430 12.578 1.5192 0.1308 -0.0942 24880TIP3 OH231213 10.948 11.437 10.066 -0.3100 0.0778 -0.2759 24880TIP3 H131214 10.968 11.419 10.158 -2.6857 -0.6924 0.1782 24880TIP3 H231215 10.872 11.495 10.069 -0.3907 0.0886 -1.7490 24881TIP3 OH231216 10.126 9.124 2.130 0.1881 -0.1763 -0.0357 24881TIP3 H131217 10.033 9.143 2.143 -0.0194 0.5040 -2.2125 24881TIP3 H231218 10.137 9.118 2.035 1.8328 -3.1716 0.2183 24882TIP3 OH231219 4.703 5.821 10.533 0.2466 -0.3587 -0.0599 24882TIP3 H131220 4.786 5.803 10.488 -0.0187 -0.9246 -0.3224 24882TIP3 H231221 4.726 5.819 10.626 0.2957 -1.7499 -0.0871 24883TIP3 OH231222 9.133 11.165 4.459 -0.6249 1.0177 -0.5052 24883TIP3 H131223 9.200 11.229 4.435 -0.6147 1.6650 1.0988 24883TIP3 H231224 9.178 11.104 4.517 -1.1859 0.9139 -0.1710 24884TIP3 OH231225 10.311 4.295 12.821 -0.6347 0.2909 -0.2679 24884TIP3 H131226 10.326 4.386 12.799 -0.4108 0.7609 1.6441 24884TIP3 H231227 10.216 4.286 12.824 -0.6596 0.3411 -0.9009 24885TIP3 OH231228 7.912 2.424 1.141 -0.1829 -0.1578 -0.2821 24885TIP3 H131229 7.842 2.389 1.197 0.8377 -2.0529 -0.1437 24885TIP3 H231230 7.939 2.351 1.087 1.7894 0.4945 -0.2517 24886TIP3 OH231231 9.897 0.791 2.778 0.0438 0.4025 0.2864 24886TIP3 H131232 9.845 0.786 2.858 -1.9962 0.4699 -0.9632 24886TIP3 H231233 9.863 0.867 2.731 1.0803 0.2805 -0.7252 24887TIP3 OH231234 2.104 8.885 11.205 0.1018 -0.1950 0.4306 24887TIP3 H131235 2.172 8.932 11.157 -1.2032 -0.7671 -2.1424 24887TIP3 H231236 2.112 8.918 11.295 3.5613 -0.0709 0.2334 24888TIP3 OH231237 7.021 5.949 2.987 0.3141 0.4054 0.0659 24888TIP3 H131238 7.032 5.858 3.015 1.3402 0.2756 -0.6664 24888TIP3 H231239 6.983 5.993 3.063 1.5797 -0.2440 1.1277 24889TIP3 OH231240 6.935 2.865 11.158 -0.0993 -0.0659 0.4567 24889TIP3 H131241 6.915 2.865 11.251 -0.2459 0.3346 0.4292 24889TIP3 H231242 7.024 2.900 11.152 0.8260 -2.2573 0.6123 24890TIP3 OH231243 11.348 0.178 12.712 -0.0883 0.6382 0.7091 24890TIP3 H131244 11.286 0.107 12.694 -1.4254 1.9135 0.0380 24890TIP3 H231245 11.374 0.164 12.803 -0.7599 -0.3764 0.7668 24891TIP3 OH231246 0.130 6.493 1.992 -0.4002 0.5505 0.0112 24891TIP3 H131247 0.077 6.484 2.071 -0.9899 2.1038 -0.1570 24891TIP3 H231248 0.104 6.419 1.937 -0.4866 -0.1609 0.9919 24892TIP3 OH231249 2.178 8.310 0.776 -0.1762 0.1333 0.1316 24892TIP3 H131250 2.158 8.330 0.868 0.2915 -1.0051 0.4972 24892TIP3 H231251 2.092 8.299 0.735 -0.3955 -1.4152 0.9267 24893TIP3 OH231252 0.110 2.589 12.808 0.4351 0.4970 -0.0322 24893TIP3 H131253 0.177 2.591 12.741 0.9949 -0.6654 0.4700 24893TIP3 H231254 0.157 2.604 12.890 -0.0411 0.5671 0.2340 24894TIP3 OH231255 8.601 6.333 0.858 0.7892 -0.4235 -0.5246 24894TIP3 H131256 8.615 6.344 0.952 -0.8827 0.0201 -0.2842 24894TIP3 H231257 8.574 6.242 0.848 1.4083 -0.5950 -0.6397 24895TIP3 OH231258 0.855 11.390 13.351 0.6721 0.3885 0.3394 24895TIP3 H131259 0.913 11.465 13.358 -0.2337 1.3542 -1.7420 24895TIP3 H231260 0.898 11.321 13.401 1.6613 2.1820 2.0960 24896TIP3 OH231261 2.983 1.323 0.914 0.7214 -0.1223 0.0926 24896TIP3 H131262 3.038 1.246 0.915 2.7837 1.2479 2.7160 24896TIP3 H231263 3.038 1.394 0.948 -0.8913 2.6890 -2.5527 24897TIP3 OH231264 8.497 2.683 2.542 -0.2933 -0.3658 0.3168 24897TIP3 H131265 8.451 2.604 2.516 1.2435 -1.2262 0.1066 24897TIP3 H231266 8.505 2.677 2.637 0.7682 -1.0476 0.2100 24898TIP3 OH231267 11.444 8.015 3.867 -0.2073 -0.5380 -0.1638 24898TIP3 H131268 11.463 7.957 3.794 -0.5920 -2.3008 1.0795 24898TIP3 H231269 11.529 8.032 3.907 -0.1332 -0.4837 -0.3404 24899TIP3 OH231270 10.339 6.762 9.484 0.7588 -0.2704 0.1329 24899TIP3 H131271 10.416 6.718 9.448 0.6472 -0.0659 -0.3665 24899TIP3 H231272 10.368 6.793 9.571 0.7129 -1.6468 0.6655 24900TIP3 OH231273 4.881 10.730 8.142 -0.3484 -0.1328 0.0702 24900TIP3 H131274 4.904 10.639 8.121 2.5116 0.3523 0.7002 24900TIP3 H231275 4.953 10.760 8.199 -2.5608 1.7349 2.0804 24901TIP3 OH231276 4.070 7.567 3.841 0.0986 -0.1091 0.1557 24901TIP3 H131277 4.076 7.517 3.760 0.1449 -0.2732 0.2587 24901TIP3 H231278 4.031 7.506 3.904 -1.6282 0.5849 -0.2091 24902TIP3 OH231279 9.460 3.674 12.445 0.1065 -0.5544 -0.3861 24902TIP3 H131280 9.470 3.685 12.540 -1.5531 1.3934 -0.3733 24902TIP3 H231281 9.408 3.749 12.418 -0.2924 -1.5957 -2.7178 24903TIP3 OH231282 6.201 0.888 12.611 -0.6899 -0.0408 -0.2157 24903TIP3 H131283 6.106 0.876 12.608 -0.9450 1.2531 1.0587 24903TIP3 H231284 6.237 0.803 12.586 -2.1885 -0.7663 -0.0353 24904TIP3 OH231285 9.749 0.705 1.661 -0.1461 0.5462 -0.6323 24904TIP3 H131286 9.797 0.772 1.709 -2.2521 1.5112 0.2323 24904TIP3 H231287 9.796 0.624 1.681 3.4026 1.7733 -2.8990 24905TIP3 OH231288 4.986 4.309 0.481 -0.0788 0.2164 0.3860 24905TIP3 H131289 4.909 4.342 0.528 0.2037 1.8551 -0.2281 24905TIP3 H231290 5.058 4.366 0.509 0.8104 -0.9377 0.5172 24906TIP3 OH231291 10.856 7.255 12.136 0.0852 0.3863 0.1240 24906TIP3 H131292 10.862 7.246 12.231 0.6699 0.4471 0.0969 24906TIP3 H231293 10.842 7.349 12.122 0.9151 0.5231 0.1213 24907TIP3 OH231294 3.237 4.111 12.789 -0.5517 -0.6366 0.1432 24907TIP3 H131295 3.219 4.147 12.702 -1.1451 -0.2745 0.4104 24907TIP3 H231296 3.306 4.166 12.824 0.1444 -1.1834 -0.3495 24908TIP3 OH231297 7.790 2.164 10.407 -0.4585 0.2258 -0.0464 24908TIP3 H131298 7.803 2.071 10.427 -1.9147 0.3644 1.8535 24908TIP3 H231299 7.862 2.208 10.451 0.8934 -0.0391 -1.9016 24909TIP3 OH231300 6.438 7.947 1.640 -0.0881 -0.6094 0.2048 24909TIP3 H131301 6.406 7.946 1.550 0.0454 1.3261 0.1013 24909TIP3 H231302 6.533 7.946 1.631 -0.0478 0.8137 0.2480 24910TIP3 OH231303 4.161 7.427 12.599 0.1940 -0.0321 0.3651 24910TIP3 H131304 4.253 7.452 12.603 -0.3569 2.9891 -1.7751 24910TIP3 H231305 4.129 7.441 12.688 1.2518 1.7328 0.5247 24911TIP3 OH231306 3.455 10.445 12.958 0.3501 0.8422 0.1087 24911TIP3 H131307 3.534 10.442 12.903 -1.3279 0.6869 -2.4697 24911TIP3 H231308 3.442 10.354 12.985 -0.1070 0.4527 -1.3194 24912TIP3 OH231309 5.180 9.003 1.118 0.1852 -0.0621 0.1994 24912TIP3 H131310 5.182 8.984 1.212 -2.2126 0.7129 0.4724 24912TIP3 H231311 5.219 8.925 1.078 2.9429 0.3263 1.8305 24913TIP3 OH231312 6.397 0.119 0.246 -0.1502 0.9301 0.0967 24913TIP3 H131313 6.324 0.082 0.296 0.2767 -0.4324 -0.2272 24913TIP3 H231314 6.357 0.148 0.164 -0.7275 2.5201 0.8915 24914TIP3 OH231315 10.500 11.066 0.342 -0.5789 0.7937 0.0707 24914TIP3 H131316 10.467 11.092 0.428 1.3188 0.8408 0.8444 24914TIP3 H231317 10.458 11.126 0.281 -2.5580 0.2588 0.8508 24915TIP3 OH231318 10.490 4.628 0.847 -0.0891 -0.4114 0.3123 24915TIP3 H131319 10.437 4.564 0.895 2.2869 -2.0484 0.9327 24915TIP3 H231320 10.523 4.688 0.914 0.9057 -0.9634 0.3298 24916TIP3 OH231321 2.364 8.764 2.255 -0.0195 0.2656 -0.5705 24916TIP3 H131322 2.441 8.801 2.212 -0.8048 -0.1540 -2.3998 24916TIP3 H231323 2.367 8.670 2.234 -1.3079 0.3328 -1.1549 24917TIP3 OH231324 5.656 11.240 11.946 -0.1323 -0.7443 -0.2437 24917TIP3 H131325 5.581 11.188 11.976 -1.1296 1.1945 0.8687 24917TIP3 H231326 5.618 11.307 11.890 0.8582 -0.1432 -0.2264 24918TIP3 OH231327 10.443 0.478 4.028 0.2471 -0.2358 -0.5181 24918TIP3 H131328 10.421 0.568 4.053 -1.9228 -0.6354 -0.7910 24918TIP3 H231329 10.416 0.472 3.936 1.2222 -0.9305 -0.7743 24919TIP3 OH231330 11.402 0.391 10.514 0.4785 -0.3212 -0.8208 24919TIP3 H131331 11.494 0.372 10.531 0.1222 -0.9274 0.5414 24919TIP3 H231332 11.403 0.447 10.436 2.0039 -0.0847 -0.6560 24920TIP3 OH231333 4.093 0.466 13.411 0.1252 0.4580 -0.2933 24920TIP3 H131334 4.000 0.445 13.411 0.2016 0.0703 0.6559 24920TIP3 H231335 4.123 0.442 13.323 -0.2015 -1.6363 0.1190 24921TIP3 OH231336 11.523 5.916 3.885 -0.3855 0.7757 0.0996 24921TIP3 H131337 11.496 5.929 3.976 -1.0740 -0.1963 0.0658 24921TIP3 H231338 11.440 5.908 3.838 -0.0911 -1.3051 -0.1800 24922TIP3 OH231339 10.485 1.496 12.031 0.1543 -0.2370 -0.3544 24922TIP3 H131340 10.532 1.443 11.966 0.0974 -0.2748 -0.3646 24922TIP3 H231341 10.550 1.558 12.063 0.4457 -0.8515 0.2659 24923TIP3 OH231342 6.537 5.255 3.263 0.1867 1.0876 -0.3175 24923TIP3 H131343 6.505 5.226 3.348 1.5725 -0.7411 -0.3373 24923TIP3 H231344 6.509 5.187 3.202 -0.1327 1.9851 -1.2074 24924TIP3 OH231345 7.314 5.923 9.188 -0.8065 0.9087 -0.1564 24924TIP3 H131346 7.266 5.873 9.254 -0.7866 1.5019 0.3294 24924TIP3 H231347 7.305 5.873 9.107 -0.9369 0.2245 0.2722 24925TIP3 OH231348 9.073 5.984 9.725 0.4028 -0.2654 -0.1580 24925TIP3 H131349 9.163 6.006 9.750 0.4741 -0.0089 -0.6298 24925TIP3 H231350 9.049 5.911 9.783 0.9329 -0.3774 -0.0740 24926TIP3 OH231351 1.895 4.844 11.886 0.7704 -0.0135 0.3849 24926TIP3 H131352 1.843 4.923 11.896 -0.7814 -0.4591 -2.7870 24926TIP3 H231353 1.844 4.776 11.929 -0.7214 -0.1825 -1.5086 24927TIP3 OH231354 8.796 1.733 11.330 -0.2421 0.0465 -0.3204 24927TIP3 H131355 8.850 1.792 11.278 0.5398 0.2865 0.7136 24927TIP3 H231356 8.836 1.735 11.417 -2.8703 1.4633 0.9666 24928TIP3 OH231357 10.109 6.618 3.221 0.2162 -0.5722 -0.1402 24928TIP3 H131358 10.181 6.680 3.211 -0.6522 0.4530 -0.3144 24928TIP3 H231359 10.147 6.543 3.266 1.4639 -0.2110 -0.5575 24929TIP3 OH231360 1.547 2.227 11.082 -0.3300 -0.0429 0.1061 24929TIP3 H131361 1.471 2.275 11.049 -1.1821 -0.0814 1.8761 24929TIP3 H231362 1.527 2.135 11.064 0.4345 0.0843 -1.5749 24930TIP3 OH231363 1.800 0.048 2.836 0.2014 -0.4055 0.0981 24930TIP3 H131364 1.748 -0.024 2.800 -0.2851 -1.3345 2.4618 24930TIP3 H231365 1.735 0.103 2.881 0.9211 -0.0934 0.7709 24931TIP3 OH231366 1.125 8.009 0.596 0.3424 -0.8616 0.4153 24931TIP3 H131367 1.048 8.065 0.606 1.2905 0.4775 0.4782 24931TIP3 H231368 1.090 7.920 0.594 -1.2939 -0.2392 -0.4760 24932TIP3 OH231369 0.546 10.551 11.391 -0.3039 0.3768 0.0075 24932TIP3 H131370 0.570 10.561 11.299 0.8008 1.8065 0.4179 24932TIP3 H231371 0.562 10.637 11.429 0.1042 -0.4320 1.7313 24933TIP3 OH231372 9.972 11.526 3.665 0.3388 0.1118 -0.1158 24933TIP3 H131373 9.918 11.589 3.713 -0.0176 -0.7492 0.6652 24933TIP3 H231374 9.935 11.525 3.576 -1.2394 -0.7529 0.5073 24934TIP3 OH231375 9.027 6.765 9.143 0.3122 -0.0569 -0.1602 24934TIP3 H131376 9.095 6.745 9.079 0.5359 2.5511 -0.8660 24934TIP3 H231377 9.074 6.772 9.226 0.7570 0.6545 -0.4609 24935TIP3 OH231378 11.544 11.591 2.375 0.0789 -0.0618 -0.2819 24935TIP3 H131379 11.579 11.673 2.340 -0.0414 0.2951 0.4098 24935TIP3 H231380 11.577 11.524 2.316 -0.5882 0.5697 -1.4067 24936TIP3 OH231381 0.158 6.268 10.733 -0.2378 0.0238 -0.1989 24936TIP3 H131382 0.252 6.261 10.748 -0.6210 0.4898 3.3992 24936TIP3 H231383 0.131 6.181 10.703 1.0961 -0.6665 0.5318 24937TIP3 OH231384 4.494 7.259 0.665 0.7368 0.5119 0.8501 24937TIP3 H131385 4.556 7.189 0.642 0.5542 0.4877 0.4175 24937TIP3 H231386 4.548 7.324 0.710 0.9683 0.2385 0.9748 24938TIP3 OH231387 0.985 9.588 2.121 -0.4931 -0.1957 -0.1740 24938TIP3 H131388 1.054 9.648 2.093 0.5844 -1.3710 -0.0709 24938TIP3 H231389 0.987 9.517 2.057 -0.3099 -1.1946 0.9158 24939TIP3 OH231390 11.341 8.063 9.658 0.0786 -0.6809 -0.3531 24939TIP3 H131391 11.420 8.028 9.699 -0.8418 -2.7792 -0.2223 24939TIP3 H231392 11.344 8.157 9.675 1.9047 -0.8957 0.7321 24940TIP3 OH231393 1.639 4.598 4.308 0.2805 0.1673 -0.3891 24940TIP3 H131394 1.690 4.631 4.382 -0.3789 1.2824 -0.3960 24940TIP3 H231395 1.671 4.647 4.233 -1.1841 1.3964 -0.2860 24941TIP3 OH231396 7.554 8.541 3.307 -0.0440 0.6723 -0.8072 24941TIP3 H131397 7.566 8.480 3.234 1.3911 -1.1266 0.8387 24941TIP3 H231398 7.641 8.578 3.323 -0.2263 0.6663 0.2928 24942TIP3 OH231399 11.025 7.429 10.000 0.1660 0.2851 0.3569 24942TIP3 H131400 11.036 7.418 10.094 2.1439 0.9970 0.2600 24942TIP3 H231401 11.091 7.371 9.961 0.0509 0.7431 -0.5587 24943TIP3 OH231402 1.746 6.814 0.920 0.2320 -0.1253 0.6264 24943TIP3 H131403 1.676 6.822 0.856 -0.9200 -1.9676 1.5988 24943TIP3 H231404 1.705 6.774 0.996 2.1111 -0.2419 1.6352 24944TIP3 OH231405 6.477 9.534 2.568 0.5415 0.3799 -0.3795 24944TIP3 H131406 6.395 9.489 2.587 0.1935 1.5027 0.9604 24944TIP3 H231407 6.450 9.620 2.536 1.1553 1.3478 1.5738 24945TIP3 OH231408 3.685 1.698 1.770 -0.2793 -0.0487 -0.0154 24945TIP3 H131409 3.682 1.793 1.759 1.0714 -0.0229 -0.3192 24945TIP3 H231410 3.602 1.676 1.812 -1.3780 1.0446 -1.5502 24946TIP3 OH231411 9.579 6.169 3.995 -0.3246 -0.4043 1.2144 24946TIP3 H131412 9.650 6.223 4.031 0.8210 -1.6025 0.8369 24946TIP3 H231413 9.503 6.227 3.993 -0.1216 0.1423 4.2442 24947TIP3 OH231414 2.362 7.369 2.700 0.3205 -0.7419 0.1626 24947TIP3 H131415 2.415 7.313 2.643 1.4120 0.4869 -0.0884 24947TIP3 H231416 2.426 7.429 2.740 -0.6699 -0.3884 1.2607 24948TIP3 OH231417 6.710 7.496 9.233 -0.0254 0.0896 -0.0245 24948TIP3 H131418 6.714 7.590 9.249 -0.1042 0.0122 0.4688 24948TIP3 H231419 6.756 7.484 9.150 -0.6682 0.6468 -0.4678 24949TIP3 OH231420 1.118 1.834 11.094 -0.1916 -0.3112 -0.0093 24949TIP3 H131421 1.062 1.756 11.089 -2.3607 1.2221 -1.0093 24949TIP3 H231422 1.156 1.843 11.007 0.1748 -0.3355 0.1469 24950TIP3 OH231423 8.845 0.562 3.923 -0.3677 0.0870 -0.0491 24950TIP3 H131424 8.920 0.571 3.865 -1.0410 0.6990 -0.8337 24950TIP3 H231425 8.784 0.506 3.876 -0.0856 -1.1021 0.9328 24951TIP3 OH231426 10.688 7.671 13.126 -0.0751 0.1042 -0.3662 24951TIP3 H131427 10.753 7.601 13.128 1.0914 1.1752 -0.1538 24951TIP3 H231428 10.604 7.624 13.125 0.6343 -1.3055 0.8365 24952TIP3 OH231429 8.201 4.613 9.145 0.1027 0.3403 0.2910 24952TIP3 H131430 8.118 4.576 9.115 -0.2787 2.4041 -1.4456 24952TIP3 H231431 8.268 4.570 9.091 -0.0460 0.1324 0.2738 24953TIP3 OH231432 5.763 9.351 12.277 0.6700 0.7045 0.2942 24953TIP3 H131433 5.804 9.328 12.360 0.5532 1.5157 0.5840 24953TIP3 H231434 5.821 9.313 12.211 -0.2766 -1.6871 0.7347 24954TIP3 OH231435 4.148 11.278 10.349 0.1154 -0.2359 0.1069 24954TIP3 H131436 4.227 11.285 10.402 -0.6940 -1.5347 1.5532 24954TIP3 H231437 4.077 11.270 10.412 -1.2867 1.4579 -1.1462 24955TIP3 OH231438 11.098 2.779 3.097 -0.3185 -0.4329 0.0522 24955TIP3 H131439 11.164 2.839 3.132 -1.0001 0.8907 -0.8188 24955TIP3 H231440 11.114 2.696 3.141 1.2808 0.1335 0.5863 24956TIP3 OH231441 10.370 8.770 0.400 0.6052 -0.3595 -0.0563 24956TIP3 H131442 10.367 8.835 0.470 -0.1860 -1.1380 0.6579 24956TIP3 H231443 10.463 8.750 0.391 0.8355 0.6531 -0.0942 24957TIP3 OH231444 2.312 0.689 11.827 -0.3640 -0.0635 -0.2887 24957TIP3 H131445 2.397 0.729 11.845 -0.9578 0.3867 1.8412 24957TIP3 H231446 2.253 0.763 11.811 -0.6851 -0.2848 -0.1441 24958TIP3 OH231447 11.355 7.338 0.960 -0.0106 0.0645 0.9661 24958TIP3 H131448 11.314 7.424 0.953 0.7434 0.4616 1.4371 24958TIP3 H231449 11.360 7.320 1.054 -1.0344 -0.9231 0.8553 24959TIP3 OH231450 8.304 5.231 12.511 0.1163 0.0120 -0.0872 24959TIP3 H131451 8.247 5.202 12.440 1.6127 -2.1158 -0.4972 24959TIP3 H231452 8.391 5.236 12.472 1.2168 -2.4087 1.8166 24960TIP3 OH231453 2.074 1.470 1.351 -0.1014 0.5997 -0.7641 24960TIP3 H131454 2.027 1.410 1.409 1.6991 0.3753 0.5506 24960TIP3 H231455 2.006 1.528 1.317 -1.5873 -0.8913 -0.4739 24961TIP3 OH231456 7.363 11.000 9.052 0.3996 -1.1323 0.0077 24961TIP3 H131457 7.286 11.052 9.028 -0.3797 -2.4125 -0.3440 24961TIP3 H231458 7.418 11.001 8.973 0.1525 -1.2407 -0.1685 24962TIP3 OH231459 9.509 3.391 10.472 0.2647 0.0374 -0.0104 24962TIP3 H131460 9.559 3.440 10.538 0.4117 1.7292 -1.3294 24962TIP3 H231461 9.523 3.299 10.496 2.1498 0.5344 0.9953 24963TIP3 OH231462 1.440 0.854 0.856 -0.1567 -0.2376 -0.4675 24963TIP3 H131463 1.359 0.839 0.904 0.6711 -1.1716 0.7331 24963TIP3 H231464 1.504 0.797 0.900 1.4888 1.5034 -0.4528 24964TIP3 OH231465 10.775 10.860 11.050 0.0561 0.0037 0.5224 24964TIP3 H131466 10.778 10.894 10.961 -2.1374 -1.8040 -0.3047 24964TIP3 H231467 10.721 10.782 11.045 -1.6427 0.7984 3.7459 24965TIP3 OH231468 6.064 10.262 2.547 -0.3536 0.0058 -0.0535 24965TIP3 H131469 6.154 10.233 2.535 -0.2369 0.5675 -0.5646 24965TIP3 H231470 6.054 10.273 2.641 -0.1769 -0.9699 0.0836 24966TIP3 OH231471 3.581 0.449 12.368 -0.4731 -0.2686 -0.1761 24966TIP3 H131472 3.538 0.436 12.283 0.0232 1.1661 -0.6850 24966TIP3 H231473 3.520 0.505 12.417 0.0913 0.5195 -0.3407 24967TIP3 OH231474 10.536 5.406 12.696 -0.0998 0.4211 -0.1563 24967TIP3 H131475 10.472 5.404 12.767 0.8477 3.0061 0.8972 24967TIP3 H231476 10.508 5.479 12.640 0.8622 0.3813 -0.7191 24968TIP3 OH231477 9.183 1.458 1.910 0.2334 0.3129 -0.4572 24968TIP3 H131478 9.212 1.510 1.836 2.1775 1.4271 0.9999 24968TIP3 H231479 9.100 1.499 1.937 1.1892 2.0358 -0.0033 24969TIP3 OH231480 6.233 8.836 2.433 0.9747 -0.2036 -0.0949 24969TIP3 H131481 6.221 8.742 2.423 0.9750 -0.3375 1.0651 24969TIP3 H231482 6.208 8.872 2.348 -2.4212 -0.9310 0.4635 24970TIP3 OH231483 8.219 7.685 12.360 0.2565 -0.5602 -0.2748 24970TIP3 H131484 8.289 7.708 12.422 0.5784 0.8071 -1.0873 24970TIP3 H231485 8.232 7.592 12.341 -0.2120 -1.1781 2.1231 24971TIP3 OH231486 7.408 8.248 8.519 0.4224 0.2081 0.3809 24971TIP3 H131487 7.369 8.249 8.431 -1.0942 1.0612 1.0235 24971TIP3 H231488 7.471 8.320 8.518 -1.2094 1.7001 0.6453 24972TIP3 OH231489 4.207 9.645 1.988 -0.3643 -0.3672 0.0504 24972TIP3 H131490 4.295 9.654 2.023 0.2009 0.3273 -1.4647 24972TIP3 H231491 4.198 9.552 1.968 1.5275 0.0198 -3.3375 24973TIP3 OH231492 7.782 9.878 12.756 0.2798 0.0245 0.4150 24973TIP3 H131493 7.873 9.872 12.786 0.1630 -1.4519 0.5137 24973TIP3 H231494 7.770 9.802 12.699 -1.3863 -0.8114 1.7903 24974TIP3 OH231495 9.036 1.562 2.189 0.4049 0.2350 -0.4162 24974TIP3 H131496 9.026 1.612 2.108 0.7010 0.0919 -0.5403 24974TIP3 H231497 9.018 1.626 2.258 1.5240 0.7072 -0.5498 24975TIP3 OH231498 2.796 6.358 1.211 -0.3786 -0.4164 0.4186 24975TIP3 H131499 2.792 6.378 1.304 -1.8150 0.6024 0.1626 24975TIP3 H231500 2.875 6.403 1.181 -0.4418 0.0732 0.9630 24976TIP3 OH231501 10.677 1.134 12.750 0.1034 -0.3386 0.2956 24976TIP3 H131502 10.728 1.083 12.813 0.7062 -1.4495 -1.0238 24976TIP3 H231503 10.639 1.069 12.691 -0.2508 0.6674 -0.6307 24977TIP3 OH231504 2.805 4.791 2.072 0.6040 1.0198 -0.0441 24977TIP3 H131505 2.755 4.834 2.002 0.2910 0.9892 0.1573 24977TIP3 H231506 2.769 4.828 2.153 2.2642 2.4985 0.0712 24978TIP3 OH231507 11.295 6.425 11.242 -0.1392 -0.6898 -0.3214 24978TIP3 H131508 11.274 6.515 11.267 1.5724 -0.5908 0.9056 24978TIP3 H231509 11.267 6.373 11.318 -0.1403 -1.0710 -0.5831 24979TIP3 OH231510 2.240 6.297 0.182 -0.1447 0.4022 0.5163 24979TIP3 H131511 2.286 6.337 0.109 0.0796 0.4711 0.6961 24979TIP3 H231512 2.307 6.249 0.230 -0.8777 -3.2423 -1.6630 24980TIP3 OH231513 6.480 8.245 12.568 -0.0950 0.1427 0.0690 24980TIP3 H131514 6.533 8.289 12.634 -0.0953 -0.8557 0.7578 24980TIP3 H231515 6.483 8.303 12.492 1.6480 0.2989 0.2214 24981TIP3 OH231516 1.638 8.687 0.541 0.3358 0.2152 -0.2845 24981TIP3 H131517 1.689 8.626 0.488 -2.2449 -0.5369 -2.1033 24981TIP3 H231518 1.568 8.634 0.578 0.6706 1.2360 1.9813 24982TIP3 OH231519 1.604 7.072 0.884 -0.5823 0.2167 -0.0777 24982TIP3 H131520 1.553 7.074 0.965 0.5549 1.0756 0.6581 24982TIP3 H231521 1.587 7.157 0.843 -0.0243 0.3743 0.0069 24983TIP3 OH231522 6.663 9.891 10.978 0.9439 0.0291 -0.4894 24983TIP3 H131523 6.605 9.855 10.912 0.2854 0.2728 -0.0559 24983TIP3 H231524 6.686 9.978 10.945 -0.4037 0.6728 0.1737 24984TIP3 OH231525 0.292 8.715 9.825 -0.0248 -0.4027 0.0514 24984TIP3 H131526 0.221 8.656 9.799 0.8398 -2.2062 1.5632 24984TIP3 H231527 0.255 8.765 9.898 -0.8117 1.1565 -1.3318 24985TIP3 OH231528 7.867 4.364 4.610 -0.6491 -0.6370 0.0963 24985TIP3 H131529 7.891 4.387 4.700 1.0162 0.5412 -0.5920 24985TIP3 H231530 7.879 4.446 4.561 -1.8285 -1.1780 -1.1534 24986TIP3 OH231531 6.399 8.889 12.279 0.4176 -0.0614 -0.1417 24986TIP3 H131532 6.458 8.814 12.280 0.8415 0.0522 -3.8365 24986TIP3 H231533 6.313 8.853 12.301 0.7425 -1.5224 -1.1593 24987TIP3 OH231534 0.310 7.789 13.483 0.6423 -0.3616 0.2222 24987TIP3 H131535 0.378 7.799 13.416 -1.2365 0.9733 -1.6022 24987TIP3 H231536 0.260 7.870 13.478 1.1698 0.4351 4.2501 24988TIP3 OH231537 8.304 4.167 13.255 0.2507 0.2982 0.3013 24988TIP3 H131538 8.389 4.163 13.298 -0.3966 1.8076 1.8395 24988TIP3 H231539 8.302 4.090 13.197 3.3571 1.2111 -1.2027 24989TIP3 OH231540 10.605 1.313 1.882 -0.6791 -0.1577 0.3038 24989TIP3 H131541 10.610 1.242 1.947 0.2129 -0.5321 -0.1541 24989TIP3 H231542 10.656 1.281 1.807 -0.6329 0.7867 -0.0871 24990TIP3 OH231543 0.843 1.780 11.589 -0.7468 0.6156 -0.3102 24990TIP3 H131544 0.876 1.869 11.580 1.8156 -0.2301 -0.0400 24990TIP3 H231545 0.864 1.755 11.679 -3.3233 0.3930 0.3061 24991TIP3 OH231546 9.237 6.619 4.197 0.1166 -0.0840 0.9071 24991TIP3 H131547 9.241 6.712 4.221 1.8217 -0.2355 1.3237 24991TIP3 H231548 9.279 6.573 4.270 1.1134 -0.9845 -0.1933 24992TIP3 OH231549 1.153 1.073 1.890 -0.1109 0.2416 0.5199 24992TIP3 H131550 1.076 1.110 1.933 -1.9259 -2.1544 -0.4269 24992TIP3 H231551 1.157 1.119 1.806 -0.0913 0.8404 0.8421 24993TIP3 OH231552 1.181 5.793 0.414 -0.2244 0.7752 -0.0329 24993TIP3 H131553 1.187 5.697 0.408 0.0061 0.6120 2.0562 24993TIP3 H231554 1.205 5.812 0.505 -0.5291 2.8093 -0.3501 24994TIP3 OH231555 0.481 8.562 1.776 0.0235 0.3545 0.4114 24994TIP3 H131556 0.468 8.554 1.871 0.4496 -1.8783 0.3436 24994TIP3 H231557 0.398 8.531 1.739 0.1874 0.3656 0.0400 24995TIP3 OH231558 9.114 10.276 2.180 -0.4393 0.0696 0.1053 24995TIP3 H131559 9.185 10.339 2.167 0.8212 -0.8147 2.2215 24995TIP3 H231560 9.035 10.329 2.180 0.4375 1.4348 0.1927 24996TIP3 OH231561 6.196 9.481 3.498 0.4062 -0.0935 0.1344 24996TIP3 H131562 6.140 9.535 3.443 -1.9290 -1.3821 1.1401 24996TIP3 H231563 6.147 9.470 3.579 2.3590 -0.8849 1.2756 24997TIP3 OH231564 9.703 6.741 2.505 -0.6319 -0.2064 -0.5502 24997TIP3 H131565 9.748 6.812 2.551 0.4919 -0.8008 -0.7003 24997TIP3 H231566 9.726 6.662 2.553 -2.8948 -0.3787 0.3793 24998TIP3 OH231567 2.484 10.805 9.942 -0.2896 -0.1152 -0.1159 24998TIP3 H131568 2.458 10.775 9.855 -0.0469 1.1611 -0.6520 24998TIP3 H231569 2.509 10.897 9.929 0.6564 -0.1732 1.1199 24999TIP3 OH231570 3.106 5.309 11.039 -0.2165 -0.1646 0.0503 24999TIP3 H131571 3.109 5.338 11.130 -0.2080 0.6260 -0.1946 24999TIP3 H231572 3.021 5.265 11.031 -0.1449 -0.3832 0.4808 25000TIP3 OH231573 9.188 2.204 4.110 0.1687 -0.0071 -0.0881 25000TIP3 H131574 9.099 2.169 4.113 -0.6999 2.0672 0.3743 25000TIP3 H231575 9.244 2.131 4.137 -1.4536 -1.1729 0.2657 25001TIP3 OH231576 3.361 1.211 9.628 -0.1779 0.1289 0.7442 25001TIP3 H131577 3.437 1.209 9.686 0.8845 -1.5730 -0.6004 25001TIP3 H231578 3.396 1.236 9.543 -0.6588 -2.7971 -0.4200 25002TIP3 OH231579 9.710 10.420 11.515 0.0126 0.0768 -0.1096 25002TIP3 H131580 9.767 10.445 11.588 1.5405 -1.9512 -0.5084 25002TIP3 H231581 9.647 10.359 11.553 0.6045 -0.7267 -0.3954 25003TIP3 OH231582 2.987 1.631 9.300 -0.3260 -0.2727 -0.3440 25003TIP3 H131583 2.911 1.586 9.263 -1.4231 2.1205 -1.2286 25003TIP3 H231584 3.034 1.666 9.224 0.6275 -0.1280 0.2909 25004TIP3 OH231585 2.031 4.479 8.445 0.5650 0.0796 0.2549 25004TIP3 H131586 1.952 4.476 8.499 1.1663 -0.2237 1.1537 25004TIP3 H231587 2.063 4.388 8.445 1.6533 0.4384 1.0625 25005TIP3 OH231588 10.374 1.584 10.787 0.1745 0.1012 -0.1974 25005TIP3 H131589 10.297 1.633 10.813 -1.6188 -2.4057 -0.3823 25005TIP3 H231590 10.397 1.532 10.864 2.3184 1.4483 0.1630 25006TIP3 OH231591 3.295 9.769 9.235 0.0250 -0.1058 0.0681 25006TIP3 H131592 3.310 9.788 9.142 -0.2128 0.9460 0.2303 25006TIP3 H231593 3.202 9.747 9.240 0.0283 -0.1203 0.0636 25007TIP3 OH231594 6.368 9.190 10.169 -0.3645 0.1717 0.4435 25007TIP3 H131595 6.449 9.148 10.140 -0.9396 -0.6926 0.0519 25007TIP3 H231596 6.395 9.278 10.196 0.6600 -0.0231 0.0925 25008TIP3 OH231597 8.854 5.220 10.398 -0.0970 0.0615 -0.2098 25008TIP3 H131598 8.785 5.195 10.336 0.8768 -0.0715 -1.2518 25008TIP3 H231599 8.934 5.182 10.362 1.1266 2.9070 -0.7808 25009TIP3 OH231600 1.772 2.024 4.405 0.0323 -1.0798 0.3250 25009TIP3 H131601 1.680 2.043 4.422 -0.1977 -1.1558 -0.7593 25009TIP3 H231602 1.819 2.076 4.471 -0.7670 -0.8361 0.7228 25010TIP3 OH231603 7.560 7.235 3.168 0.0919 -0.0350 0.3969 25010TIP3 H131604 7.527 7.201 3.251 0.1181 1.5403 1.0853 25010TIP3 H231605 7.592 7.157 3.122 -1.5530 -1.1946 1.0770 25011TIP3 OH231606 8.035 9.750 10.966 0.3843 0.1692 -0.0588 25011TIP3 H131607 8.069 9.837 10.989 0.1444 0.0655 0.6862 25011TIP3 H231608 7.952 9.768 10.921 1.0421 0.3876 -1.2489 25012TIP3 OH231609 8.912 0.430 13.416 0.3854 0.7327 -0.2082 25012TIP3 H131610 9.004 0.406 13.408 0.5520 0.8197 1.2034 25012TIP3 H231611 8.903 0.461 13.506 -0.6518 2.3259 -0.7974 25013TIP3 OH231612 9.481 8.998 13.388 0.0349 -0.1092 0.4463 25013TIP3 H131613 9.525 8.933 13.442 -0.1420 -0.0351 0.6818 25013TIP3 H231614 9.397 9.012 13.431 0.1949 0.5009 0.5726 25014TIP3 OH231615 10.310 10.089 1.828 -0.3731 0.2846 -0.1427 25014TIP3 H131616 10.356 10.083 1.744 -1.3778 -0.5103 -0.6590 25014TIP3 H231617 10.379 10.108 1.892 0.6090 -0.4837 -0.9402 25015TIP3 OH231618 5.397 10.411 2.850 -0.2404 -0.0576 0.0164 25015TIP3 H131619 5.393 10.449 2.763 -1.1539 1.3599 0.6460 25015TIP3 H231620 5.309 10.379 2.867 -0.4052 0.7841 0.8684 25016TIP3 OH231621 10.260 10.467 8.019 -0.2776 -0.1998 0.2704 25016TIP3 H131622 10.241 10.386 8.067 0.7787 -0.1570 0.7795 25016TIP3 H231623 10.352 10.485 8.039 -0.3305 0.7780 -0.3615 25017TIP3 OH231624 0.833 10.897 1.521 -0.1447 -0.0467 -0.1703 25017TIP3 H131625 0.881 10.946 1.588 0.9842 -0.9364 -0.2951 25017TIP3 H231626 0.755 10.950 1.504 0.8772 1.5583 -0.0944 25018TIP3 OH231627 7.146 1.515 11.810 -0.1696 0.0819 -0.0545 25018TIP3 H131628 7.202 1.481 11.880 -0.3242 0.4769 0.2621 25018TIP3 H231629 7.096 1.439 11.781 0.7796 -0.3644 -0.5907 25019TIP3 OH231630 2.912 2.587 8.760 -0.0767 0.4167 -0.4187 25019TIP3 H131631 2.971 2.648 8.716 0.0416 0.1538 -0.6191 25019TIP3 H231632 2.832 2.638 8.773 -0.4661 0.2075 -1.8130 25020TIP3 OH231633 1.053 5.001 10.114 -0.3513 0.2543 -0.4442 25020TIP3 H131634 1.084 5.067 10.053 0.6862 2.7692 2.5515 25020TIP3 H231635 1.132 4.974 10.161 -0.9070 -2.5407 -0.9206 25021TIP3 OH231636 1.203 0.769 0.067 -0.1960 0.1801 0.3338 25021TIP3 H131637 1.143 0.823 0.119 0.9348 0.2665 1.5889 25021TIP3 H231638 1.163 0.682 0.067 -0.0801 0.1167 1.5946 25022TIP3 OH231639 7.919 2.451 9.607 0.3904 0.6178 -0.7361 25022TIP3 H131640 7.865 2.377 9.579 -1.1676 0.8033 1.5209 25022TIP3 H231641 7.987 2.456 9.541 -2.5466 0.6397 -4.0671 25023TIP3 OH231642 8.485 6.477 3.880 0.2634 -0.4599 -0.3635 25023TIP3 H131643 8.464 6.552 3.937 -0.3344 0.9596 -2.3551 25023TIP3 H231644 8.546 6.512 3.816 -0.2820 -1.6092 -1.5465 25024TIP3 OH231645 3.492 8.424 1.275 -0.3468 0.2635 0.0894 25024TIP3 H131646 3.455 8.511 1.263 1.1466 0.7286 -1.5583 25024TIP3 H231647 3.548 8.411 1.198 0.2325 -1.7524 0.7936 25025TIP3 OH231648 3.563 6.922 10.416 0.1205 0.0999 0.5566 25025TIP3 H131649 3.598 6.842 10.377 -1.5305 0.1424 -1.1308 25025TIP3 H231650 3.538 6.977 10.342 0.4605 1.8694 1.6801 25026TIP3 OH231651 4.829 10.572 13.407 -0.0902 -0.7576 0.1646 25026TIP3 H131652 4.885 10.559 13.484 1.2732 1.1864 -0.4100 25026TIP3 H231653 4.780 10.652 13.427 -1.0384 -1.2051 -0.2957 25027TIP3 OH231654 3.610 9.854 3.630 0.0236 0.2565 0.0663 25027TIP3 H131655 3.681 9.851 3.695 0.5909 1.4643 -0.4671 25027TIP3 H231656 3.610 9.944 3.599 -1.0641 0.0044 -0.7222 25028TIP3 OH231657 3.032 1.461 13.421 -0.1459 -0.1139 -0.5726 25028TIP3 H131658 2.955 1.426 13.375 -0.8497 1.5437 -0.7514 25028TIP3 H231659 3.066 1.528 13.362 0.3496 0.4150 0.2994 25029TIP3 OH231660 10.312 11.538 1.700 -0.3074 0.6654 -0.3049 25029TIP3 H131661 10.322 11.578 1.614 0.2682 1.5315 0.1390 25029TIP3 H231662 10.226 11.496 1.698 0.0724 -0.0643 -1.5803 25030TIP3 OH231663 9.181 1.899 0.085 0.0962 -0.1613 -0.6295 25030TIP3 H131664 9.190 1.862 0.173 0.5400 -1.0662 -1.0500 25030TIP3 H231665 9.212 1.989 0.095 -1.8499 0.4415 0.6047 25031TIP3 OH231666 4.083 8.125 13.138 -0.2504 -0.0756 -0.2536 25031TIP3 H131667 3.998 8.130 13.094 -0.1395 -2.0586 -0.8133 25031TIP3 H231668 4.147 8.129 13.067 0.0100 -0.9904 -0.0917 25032TIP3 OH231669 0.418 7.472 10.958 -0.0327 0.1663 -0.4325 25032TIP3 H131670 0.434 7.378 10.966 0.5583 0.2964 0.0404 25032TIP3 H231671 0.346 7.479 10.896 -0.4163 -0.6234 -0.1004 25033TIP3 OH231672 9.859 10.642 10.190 0.9014 0.6780 -0.5423 25033TIP3 H131673 9.767 10.628 10.210 1.6628 -0.1238 3.2801 25033TIP3 H231674 9.880 10.576 10.124 -0.5668 -1.5085 1.0364 25034TIP3 OH231675 4.746 6.684 10.437 -0.0163 -0.3246 0.0840 25034TIP3 H131676 4.783 6.598 10.419 1.4550 0.6110 -1.8576 25034TIP3 H231677 4.710 6.678 10.525 1.2415 -2.5264 0.5117 25035TIP3 OH231678 5.907 10.643 3.861 -0.0839 -0.4111 -0.1607 25035TIP3 H131679 5.871 10.731 3.872 -2.5762 -1.4695 0.6857 25035TIP3 H231680 5.881 10.617 3.773 -0.0414 -0.6175 -0.1131 25036TIP3 OH231681 3.759 7.863 2.844 0.0163 0.2520 -0.1376 25036TIP3 H131682 3.730 7.822 2.762 -0.2345 0.1910 -0.0170 25036TIP3 H231683 3.827 7.925 2.816 0.3470 -0.1862 -0.3331 25037TIP3 OH231684 10.981 6.826 3.312 -0.3738 -0.5580 0.2872 25037TIP3 H131685 11.023 6.775 3.381 0.2379 -0.0016 0.3455 25037TIP3 H231686 10.993 6.774 3.232 1.8863 0.2954 -0.0028 25038TIP3 OH231687 6.350 11.509 12.287 -0.1791 0.3102 -0.1752 25038TIP3 H131688 6.260 11.506 12.253 -0.8933 -1.1568 1.6265 25038TIP3 H231689 6.340 11.495 12.381 1.9180 0.8748 0.1852 25039TIP3 OH231690 11.242 1.711 13.598 0.0644 -0.1225 -0.2607 25039TIP3 H131691 11.288 1.747 13.522 -1.2633 0.8157 -0.6549 25039TIP3 H231692 11.262 1.618 13.597 0.8504 0.0448 -1.1859 25040TIP3 OH231693 7.093 11.432 10.124 0.3671 0.0771 -0.3835 25040TIP3 H131694 7.137 11.496 10.180 1.0009 1.6277 -2.5309 25040TIP3 H231695 7.159 11.364 10.109 0.0799 -0.5297 0.9594 25041TIP3 OH231696 8.119 6.911 -0.006 -0.4787 -0.0350 -0.1646 25041TIP3 H131697 8.137 6.905 0.088 0.3795 0.1878 -0.3067 25041TIP3 H231698 8.039 6.964 -0.011 -0.2017 0.4559 0.4221 25042TIP3 OH231699 7.755 9.874 2.914 -0.6127 -0.0158 -0.8184 25042TIP3 H131700 7.774 9.893 2.822 -1.4073 -1.8295 -1.4025 25042TIP3 H231701 7.778 9.782 2.925 1.2080 0.5886 1.3282 25043TIP3 OH231702 2.581 10.072 3.005 -0.3215 0.1110 -0.2358 25043TIP3 H131703 2.501 10.022 2.990 0.2266 -0.4900 -1.2521 25043TIP3 H231704 2.612 10.095 2.918 -1.1876 3.3380 0.1789 25044TIP3 OH231705 7.672 11.391 1.812 -0.4667 -0.6670 -0.3058 25044TIP3 H131706 7.684 11.311 1.864 -0.7753 -0.9534 -0.6664 25044TIP3 H231707 7.723 11.375 1.733 1.6075 0.5555 0.6954 25045TIP3 OH231708 0.977 8.308 4.167 0.2991 -0.5157 0.0810 25045TIP3 H131709 0.919 8.265 4.104 1.2165 0.2444 -1.3319 25045TIP3 H231710 1.033 8.364 4.113 0.8058 0.5179 1.6352 25046TIP3 OH231711 7.691 8.279 3.271 0.3055 -0.0003 0.5192 25046TIP3 H131712 7.743 8.199 3.266 -1.5896 -1.2060 -1.0087 25046TIP3 H231713 7.691 8.314 3.182 0.7553 1.5064 1.0787 25047TIP3 OH231714 11.592 6.337 8.467 -0.1070 0.0984 0.1331 25047TIP3 H131715 11.617 6.300 8.383 -0.4620 0.6288 -0.2112 25047TIP3 H231716 11.557 6.264 8.517 -0.4708 -0.0935 -0.4039 25048TIP3 OH231717 6.781 11.226 0.755 0.1237 0.1798 -0.4808 25048TIP3 H131718 6.849 11.293 0.744 1.3808 -0.7789 1.0740 25048TIP3 H231719 6.742 11.217 0.668 1.6419 1.1090 -1.3014 25049TIP3 OH231720 6.205 1.577 11.882 -0.0521 0.0419 0.3100 25049TIP3 H131721 6.199 1.561 11.788 1.3556 -0.7006 0.3237 25049TIP3 H231722 6.122 1.620 11.904 -0.6668 -0.3388 -1.1450 25050TIP3 OH231723 4.791 3.921 0.344 0.1060 0.0227 0.0110 25050TIP3 H131724 4.880 3.939 0.315 -0.6416 1.1571 -1.7559 25050TIP3 H231725 4.769 3.837 0.304 -0.4742 0.9788 -1.7978 25051TIP3 OH231726 10.353 9.542 8.879 0.1485 0.0136 0.2949 25051TIP3 H131727 10.350 9.590 8.796 0.0903 0.2509 0.4318 25051TIP3 H231728 10.310 9.601 8.942 -1.5992 -0.9785 0.0968 25052TIP3 OH231729 9.805 9.319 1.766 0.0745 -0.4513 0.2224 25052TIP3 H131730 9.874 9.255 1.749 -0.5132 -0.9952 -0.1422 25052TIP3 H231731 9.818 9.344 1.858 0.8749 -0.3930 0.1028 25053TIP3 OH231732 0.938 5.942 9.657 -0.5350 0.2856 -0.2643 25053TIP3 H131733 0.923 5.961 9.750 -1.5693 -0.0981 -0.3372 25053TIP3 H231734 0.942 5.846 9.653 2.5832 0.3189 -0.1944 25054TIP3 OH231735 7.138 2.185 1.867 0.5557 0.5178 0.1774 25054TIP3 H131736 7.154 2.131 1.944 1.7680 -0.4859 -0.7332 25054TIP3 H231737 7.155 2.127 1.792 0.6150 1.7915 -0.8441 25055TIP3 OH231738 5.339 1.584 9.618 -0.0347 0.1298 0.0021 25055TIP3 H131739 5.318 1.608 9.528 0.4270 0.0973 -0.1164 25055TIP3 H231740 5.434 1.593 9.624 0.0062 -0.4276 0.3165 25056TIP3 OH231741 6.230 1.260 10.649 -0.0055 0.0670 0.3111 25056TIP3 H131742 6.317 1.273 10.685 0.1991 -0.4593 0.0004 25056TIP3 H231743 6.180 1.336 10.680 0.6593 0.5678 0.1649 25057TIP3 OH231744 0.218 8.434 1.332 -0.0006 0.6714 0.1844 25057TIP3 H131745 0.310 8.460 1.342 0.3578 -1.0845 2.3150 25057TIP3 H231746 0.222 8.338 1.328 -1.7511 0.5738 0.3482 25058TIP3 OH231747 2.928 9.267 0.801 -0.3139 0.9021 0.0679 25058TIP3 H131748 2.856 9.250 0.741 -2.2104 -0.5773 2.6055 25058TIP3 H231749 2.999 9.210 0.770 -1.0336 0.6099 -1.0951 25059TIP3 OH231750 7.991 0.109 9.486 0.2815 0.0728 0.5008 25059TIP3 H131751 7.939 0.029 9.485 0.1438 0.1426 1.2523 25059TIP3 H231752 8.071 0.084 9.533 1.2548 -0.2236 -1.2589 25060TIP3 OH231753 9.800 10.313 10.932 -0.6692 0.6072 0.1340 25060TIP3 H131754 9.848 10.362 10.865 0.6546 -0.0761 0.5435 25060TIP3 H231755 9.763 10.380 10.989 0.5612 1.1607 0.3153 25061TIP3 OH231756 3.479 7.193 2.928 0.3852 0.2967 -0.3766 25061TIP3 H131757 3.420 7.268 2.926 0.6147 0.4638 -0.9401 25061TIP3 H231758 3.529 7.204 3.009 0.4793 0.8007 -0.4990 25062TIP3 OH231759 0.329 10.105 0.462 0.6133 0.0534 0.6089 25062TIP3 H131760 0.393 10.176 0.467 0.4329 0.1316 1.9780 25062TIP3 H231761 0.249 10.146 0.430 0.7996 0.2618 0.4129 25063TIP3 OH231762 4.139 1.073 13.061 0.4110 0.2278 0.6885 25063TIP3 H131763 4.137 1.168 13.052 -2.2873 0.1021 -1.1519 25063TIP3 H231764 4.213 1.046 13.005 0.0376 1.1503 -0.3017 25064TIP3 OH231765 8.081 7.890 12.151 0.0696 -0.3146 -0.2860 25064TIP3 H131766 8.117 7.812 12.192 -0.3167 0.4584 1.6655 25064TIP3 H231767 8.016 7.858 12.089 0.0281 -1.5497 0.3723 25065TIP3 OH231768 9.433 7.565 1.318 0.8943 0.0792 0.0859 25065TIP3 H131769 9.417 7.648 1.274 -1.5508 -0.2601 0.1928 25065TIP3 H231770 9.458 7.505 1.248 -0.3805 0.1782 -0.4761 25066TIP3 OH231771 3.976 8.375 13.196 0.5471 0.1978 0.1197 25066TIP3 H131772 4.027 8.296 13.182 -0.5899 -0.4266 -0.7791 25066TIP3 H231773 3.996 8.430 13.121 2.4616 1.4421 1.4777 25067TIP3 OH231774 3.286 7.904 13.588 -0.1719 0.1958 0.1492 25067TIP3 H131775 3.285 7.975 13.652 2.1142 -1.2728 1.9804 25067TIP3 H231776 3.342 7.936 13.517 -0.6455 0.8769 0.0775 25068TIP3 OH231777 9.152 4.598 12.243 0.5757 0.2528 0.5577 25068TIP3 H131778 9.106 4.681 12.248 0.8727 0.3799 1.4234 25068TIP3 H231779 9.230 4.616 12.191 0.2389 0.3097 0.0601 25069TIP3 OH231780 11.532 2.801 8.232 0.0181 0.1986 -0.2969 25069TIP3 H131781 11.571 2.723 8.192 -0.8652 0.5286 -1.8829 25069TIP3 H231782 11.549 2.871 8.169 -1.1553 0.8023 0.0265 25070TIP3 OH231783 5.008 5.775 9.470 0.3527 0.1539 -0.9290 25070TIP3 H131784 4.966 5.816 9.395 -1.0520 1.9834 0.7333 25070TIP3 H231785 4.994 5.681 9.458 -0.7177 0.4772 -2.4287 25071TIP3 OH231786 10.285 8.524 4.099 -0.5520 0.1524 0.2371 25071TIP3 H131787 10.339 8.587 4.050 -1.9058 1.1710 -0.0088 25071TIP3 H231788 10.279 8.562 4.187 1.0266 -1.1562 0.9610 25072TIP3 OH231789 8.006 2.324 0.751 -0.2373 -0.2506 0.1517 25072TIP3 H131790 7.937 2.352 0.691 1.6988 0.5290 -1.8551 25072TIP3 H231791 7.975 2.241 0.786 -1.7269 -0.4557 -1.4941 25073TIP3 OH231792 0.084 4.747 9.500 -0.2806 0.3869 -0.1568 25073TIP3 H131793 0.147 4.752 9.571 -0.5443 0.0471 0.1076 25073TIP3 H231794 0.045 4.834 9.495 -0.3668 0.3729 0.2173 25074TIP3 OH231795 1.809 8.896 9.289 0.3616 -0.0503 0.7320 25074TIP3 H131796 1.853 8.815 9.264 0.8532 0.3277 0.3441 25074TIP3 H231797 1.809 8.949 9.209 0.8460 0.6882 1.2165 25075TIP3 OH231798 9.799 2.451 3.012 0.0813 0.0401 0.7605 25075TIP3 H131799 9.853 2.524 2.983 1.7318 -1.5379 -0.3713 25075TIP3 H231800 9.712 2.489 3.025 0.7783 2.1022 -0.1935 25076TIP3 OH231801 6.313 0.684 2.713 0.4659 0.4505 0.5589 25076TIP3 H131802 6.344 0.642 2.633 0.0648 -0.5499 0.9137 25076TIP3 H231803 6.387 0.678 2.773 -0.2976 -1.8656 1.3779 25077TIP3 OH231804 8.534 9.508 13.152 0.1033 -0.1541 -0.4224 25077TIP3 H131805 8.451 9.464 13.138 0.4215 -1.2481 0.9151 25077TIP3 H231806 8.527 9.546 13.239 0.7453 0.3398 -0.5772 25078TIP3 OH231807 10.657 4.030 2.244 0.1485 -0.3496 -0.0405 25078TIP3 H131808 10.663 4.026 2.149 -1.2636 -0.8400 -0.1308 25078TIP3 H231809 10.625 4.118 2.262 2.5296 0.5449 0.1505 25079TIP3 OH231810 5.753 7.299 3.827 -0.0618 0.2845 0.0243 25079TIP3 H131811 5.702 7.377 3.804 -1.1921 -0.4869 -0.1936 25079TIP3 H231812 5.799 7.323 3.907 -0.5198 1.1323 0.0478 25080TIP3 OH231813 2.404 4.244 0.411 -0.2272 -0.1742 0.2866 25080TIP3 H131814 2.362 4.328 0.394 0.0520 0.2152 1.4441 25080TIP3 H231815 2.496 4.266 0.429 0.7116 -1.0594 -2.8464 25081TIP3 OH231816 0.838 9.006 2.018 -1.1146 -0.0486 -0.4476 25081TIP3 H131817 0.764 8.945 2.027 0.0234 -1.3504 0.6588 25081TIP3 H231818 0.915 8.949 2.019 -0.0791 1.2819 -1.5105 25082TIP3 OH231819 8.496 6.930 11.131 0.3553 -0.2616 0.0064 25082TIP3 H131820 8.589 6.928 11.154 0.8898 -1.1627 -1.9477 25082TIP3 H231821 8.454 6.978 11.202 2.0839 -1.1193 1.7080 25083TIP3 OH231822 9.556 4.549 10.846 -0.7426 0.0351 0.2566 25083TIP3 H131823 9.637 4.502 10.828 0.3703 2.6507 -2.3528 25083TIP3 H231824 9.493 4.513 10.784 -0.0147 1.5089 -1.4265 25084TIP3 OH231825 10.333 7.339 13.435 0.1667 0.4484 0.0813 25084TIP3 H131826 10.396 7.363 13.503 -0.1499 2.1554 -0.1744 25084TIP3 H231827 10.385 7.295 13.368 0.8785 0.7619 0.4178 25085TIP3 OH231828 9.316 7.961 0.718 -0.3325 0.4697 0.1983 25085TIP3 H131829 9.239 7.904 0.716 -0.9255 1.2633 -0.3623 25085TIP3 H231830 9.299 8.022 0.790 -0.2233 0.6349 0.0844 25086TIP3 OH231831 4.482 9.687 12.980 -0.0844 -0.0902 -0.3897 25086TIP3 H131832 4.393 9.669 13.011 0.4243 -1.0094 0.5684 25086TIP3 H231833 4.515 9.754 13.040 0.5076 -1.0776 0.4184 25087TIP3 OH231834 6.002 2.795 12.980 -0.0719 -0.1198 -0.0370 25087TIP3 H131835 6.084 2.818 13.023 0.2023 0.3732 -0.8034 25087TIP3 H231836 5.977 2.712 13.019 1.2816 -0.7557 -0.4610 25088TIP3 OH231837 9.188 5.980 1.578 -0.2163 -0.0920 0.0285 25088TIP3 H131838 9.165 5.990 1.486 -1.1992 1.1119 0.3844 25088TIP3 H231839 9.173 5.887 1.596 -1.9280 0.0467 -0.5410 25089TIP3 OH231840 10.691 4.218 2.911 -0.0328 0.1669 -0.1939 25089TIP3 H131841 10.599 4.243 2.905 -1.0107 -2.1773 2.5321 25089TIP3 H231842 10.714 4.190 2.823 -2.0788 0.3079 -0.8304 25090TIP3 OH231843 1.472 1.335 12.782 0.3834 0.3730 -0.1712 25090TIP3 H131844 1.441 1.382 12.705 -0.8934 1.4254 0.9319 25090TIP3 H231845 1.401 1.275 12.803 -0.7440 2.2994 1.9646 25091TIP3 OH231846 10.818 9.779 12.552 -0.0593 0.6964 0.0005 25091TIP3 H131847 10.798 9.743 12.638 0.6671 1.3721 0.4745 25091TIP3 H231848 10.747 9.748 12.495 1.1901 -2.6370 0.0104 25092TIP3 OH231849 9.842 7.079 3.536 0.5556 -0.1141 0.1909 25092TIP3 H131850 9.932 7.104 3.516 0.5902 0.2310 0.7640 25092TIP3 H231851 9.839 7.075 3.632 -0.2061 0.4880 0.1962 25093TIP3 OH231852 4.527 1.536 10.888 -0.3023 0.2467 0.6944 25093TIP3 H131853 4.531 1.602 10.957 -0.8505 1.3821 -0.3088 25093TIP3 H231854 4.491 1.583 10.812 2.3316 -0.3165 -1.0673 25094TIP3 OH231855 6.121 8.059 4.184 0.0119 0.1180 0.2552 25094TIP3 H131856 6.067 8.121 4.234 0.4146 -0.0072 0.8596 25094TIP3 H231857 6.094 8.072 4.093 -1.1888 -0.1044 0.5652 25095TIP3 OH231858 0.710 3.636 13.174 -0.2107 -0.7932 0.0048 25095TIP3 H131859 0.643 3.617 13.241 -0.4770 -0.7501 -0.2457 25095TIP3 H231860 0.793 3.624 13.219 -0.3899 -0.3608 0.4659 25096TIP3 OH231861 3.277 10.226 1.981 0.1253 -0.2197 -0.4757 25096TIP3 H131862 3.194 10.240 2.027 -1.0261 1.4154 -2.8460 25096TIP3 H231863 3.289 10.306 1.928 1.1029 -2.0703 -3.2707 25097TIP3 OH231864 3.152 1.310 9.847 0.1858 0.3484 0.5387 25097TIP3 H131865 3.131 1.227 9.803 -0.2495 -0.2661 1.8357 25097TIP3 H231866 3.210 1.355 9.786 1.5527 -1.5073 0.3657 25098TIP3 OH231867 0.471 1.245 2.184 0.6929 -0.1496 0.1888 25098TIP3 H131868 0.463 1.159 2.142 1.6002 -0.6840 1.0623 25098TIP3 H231869 0.383 1.267 2.213 0.3876 -0.6055 -0.3677 25099TIP3 OH231870 10.499 7.885 1.356 0.1746 -0.7993 -0.3866 25099TIP3 H131871 10.544 7.963 1.389 2.1307 -2.7181 1.9718 25099TIP3 H231872 10.522 7.881 1.263 3.2614 -0.4809 0.2435 25100TIP3 OH231873 4.112 0.162 9.795 -0.0700 -0.2465 -0.1512 25100TIP3 H131874 4.046 0.137 9.729 0.6621 0.0215 -0.9966 25100TIP3 H231875 4.139 0.250 9.770 -1.4066 0.7940 1.8431 25101TIP3 OH231876 1.146 10.617 2.533 -0.9930 -0.5627 0.2425 25101TIP3 H131877 1.079 10.636 2.600 -1.3049 -0.0556 -0.2046 25101TIP3 H231878 1.228 10.646 2.572 -0.9204 -1.8152 1.0705 25102TIP3 OH231879 7.494 3.239 0.109 0.1325 0.1150 -0.2932 25102TIP3 H131880 7.442 3.297 0.054 -0.6819 -0.9893 -0.7381 25102TIP3 H231881 7.538 3.297 0.171 -2.1600 1.0893 0.5576 25103TIP3 OH231882 9.128 1.552 4.238 0.2731 0.2964 0.0610 25103TIP3 H131883 9.107 1.598 4.320 0.0847 0.3355 -0.0097 25103TIP3 H231884 9.118 1.619 4.170 -1.2681 -0.1475 -0.1984 25104TIP3 OH231885 0.319 7.026 3.957 0.2266 0.4810 -0.3603 25104TIP3 H131886 0.320 7.117 3.986 -1.7620 0.1396 0.9529 25104TIP3 H231887 0.394 6.986 4.002 0.7510 1.3264 -0.4662 25105TIP3 OH231888 1.526 8.759 2.193 -0.0601 0.3688 -0.3317 25105TIP3 H131889 1.583 8.704 2.246 -1.9863 -0.5221 0.9110 25105TIP3 H231890 1.544 8.733 2.102 0.8274 -0.5419 0.0907 25106TIP3 OH231891 4.520 3.094 8.538 0.3403 0.2631 -0.1321 25106TIP3 H131892 4.452 3.160 8.554 -0.6988 -0.6240 -0.6933 25106TIP3 H231893 4.581 3.104 8.611 0.0381 1.6093 -0.0276 25107TIP3 OH231894 7.176 5.137 2.572 -0.0344 0.0610 -0.0964 25107TIP3 H131895 7.098 5.174 2.530 -1.1712 1.0847 2.6327 25107TIP3 H231896 7.250 5.170 2.520 -1.3142 0.9505 -1.4284 25108TIP3 OH231897 1.213 1.478 2.722 -0.0442 0.2499 -0.2785 25108TIP3 H131898 1.224 1.413 2.792 -0.1876 0.2717 -0.2345 25108TIP3 H231899 1.258 1.556 2.754 -0.8268 0.5361 0.1689 25109TIP3 OH231900 11.021 6.223 10.497 0.7057 0.2728 -0.2402 25109TIP3 H131901 11.060 6.309 10.477 0.2572 -0.0158 -2.5786 25109TIP3 H231902 10.935 6.226 10.457 0.0112 -0.7005 1.1066 25110TIP3 OH231903 2.421 9.197 12.876 0.2923 -0.0573 -0.2175 25110TIP3 H131904 2.451 9.220 12.964 0.6716 -0.6926 -0.1743 25110TIP3 H231905 2.354 9.261 12.856 -0.8152 -0.7569 1.1055 25111TIP3 OH231906 10.893 11.340 4.678 0.5734 -0.2570 0.3367 25111TIP3 H131907 10.841 11.403 4.629 0.2005 -0.1658 0.8515 25111TIP3 H231908 10.833 11.268 4.696 0.4391 0.1365 1.4964 25112TIP3 OH231909 1.843 8.562 8.941 -0.7323 -0.6316 0.1351 25112TIP3 H131910 1.927 8.555 8.896 -1.3242 1.4008 -1.4351 25112TIP3 H231911 1.843 8.649 8.980 -2.8382 0.2536 -1.6123 25113TIP3 OH231912 0.815 7.395 2.683 0.4651 -0.1352 0.0273 25113TIP3 H131913 0.754 7.401 2.757 0.0551 0.7332 -0.3675 25113TIP3 H231914 0.768 7.343 2.618 0.7832 -0.8080 0.3272 25114TIP3 OH231915 1.433 8.646 3.971 0.1373 0.2304 0.0846 25114TIP3 H131916 1.474 8.561 3.981 2.6847 1.5342 1.6154 25114TIP3 H231917 1.505 8.708 3.962 -1.5883 2.3500 -0.2687 25115TIP3 OH231918 5.118 7.198 13.412 0.0876 1.2510 0.1401 25115TIP3 H131919 5.070 7.140 13.470 2.2859 0.5783 1.3812 25115TIP3 H231920 5.049 7.247 13.365 -1.8856 -2.0659 -0.7838 25116TIP3 OH231921 10.806 5.286 9.978 0.3359 -1.0471 -0.1070 25116TIP3 H131922 10.888 5.243 9.954 1.2831 0.2780 0.5979 25116TIP3 H231923 10.745 5.263 9.907 1.3452 -1.9462 -0.7183 25117TIP3 OH231924 6.125 0.939 12.208 0.1986 -0.4288 -0.3284 25117TIP3 H131925 6.119 0.919 12.114 0.5165 -0.7189 -0.2897 25117TIP3 H231926 6.075 1.020 12.218 0.5015 -0.1749 -0.8191 25118TIP3 OH231927 1.917 11.612 11.898 0.0832 -0.4754 0.6413 25118TIP3 H131928 1.981 11.682 11.894 0.9319 -1.2342 0.6551 25118TIP3 H231929 1.967 11.535 11.925 -1.1845 -0.6704 2.6164 25119TIP3 OH231930 5.036 4.874 13.345 0.0076 0.0353 1.0256 25119TIP3 H131931 5.066 4.828 13.424 0.5397 0.9236 1.3494 25119TIP3 H231932 5.071 4.962 13.354 0.3567 0.0560 -0.3794 25120TIP3 OH231933 10.768 5.088 12.512 0.1903 0.0078 -0.4888 25120TIP3 H131934 10.794 5.001 12.542 -0.9044 0.2115 1.1680 25120TIP3 H231935 10.684 5.074 12.468 0.9599 -0.0319 -2.0021 25121TIP3 OH231936 0.832 1.274 12.492 -0.4470 -0.0438 0.8539 25121TIP3 H131937 0.772 1.325 12.548 -0.8610 -1.9608 2.2590 25121TIP3 H231938 0.842 1.190 12.538 0.6717 -1.0234 -1.0681 25122TIP3 OH231939 10.629 2.008 1.347 -0.0705 -0.1661 -0.1174 25122TIP3 H131940 10.628 2.080 1.284 0.3530 -0.4752 -0.4755 25122TIP3 H231941 10.637 1.929 1.294 -0.1383 -0.4549 0.2998 25123TIP3 OH231942 3.350 0.361 9.569 -0.0243 0.2595 0.6501 25123TIP3 H131943 3.368 0.335 9.659 0.3729 -0.4600 0.3732 25123TIP3 H231944 3.287 0.295 9.537 1.3832 -0.7089 -0.2210 25124TIP3 OH231945 8.985 3.683 10.237 0.1719 -0.7396 -0.3841 25124TIP3 H131946 9.057 3.632 10.202 1.4654 -0.5992 1.8364 25124TIP3 H231947 8.906 3.639 10.206 1.2333 -2.7660 -0.3685 25125TIP3 OH231948 10.628 11.519 1.632 -0.3948 -0.1176 -0.2168 25125TIP3 H131949 10.698 11.563 1.680 0.3203 0.5738 -1.7832 25125TIP3 H231950 10.548 11.539 1.681 0.0634 2.0017 -0.2292 25126TIP3 OH231951 5.700 5.784 10.085 0.4036 -0.1414 -0.9821 25126TIP3 H131952 5.772 5.748 10.136 -0.0759 -2.0664 -1.5668 25126TIP3 H231953 5.696 5.876 10.110 0.7920 -0.7890 1.7253 25127TIP3 OH231954 10.808 9.432 11.294 0.5074 0.4085 0.0899 25127TIP3 H131955 10.852 9.517 11.298 0.6338 0.5248 -2.3274 25127TIP3 H231956 10.854 9.378 11.358 1.2226 1.8089 0.7942 25128TIP3 OH231957 6.721 5.256 9.373 0.3585 -0.7855 0.1454 25128TIP3 H131958 6.630 5.285 9.385 -0.1656 -1.0830 -2.4500 25128TIP3 H231959 6.773 5.335 9.391 -0.5041 -0.2345 0.3335 25129TIP3 OH231960 6.505 5.944 1.266 1.0913 0.1185 0.2261 25129TIP3 H131961 6.465 6.020 1.308 -0.6502 -0.5126 -0.2101 25129TIP3 H231962 6.432 5.896 1.227 2.2632 -1.2057 -0.4627 25130TIP3 OH231963 10.760 10.945 0.363 -0.0982 0.0748 0.2480 25130TIP3 H131964 10.738 10.884 0.434 -2.4212 1.1171 0.4911 25130TIP3 H231965 10.678 10.987 0.341 1.3126 2.7357 -0.3022 25131TIP3 OH231966 8.994 9.423 11.015 -0.3181 -0.5741 -0.2056 25131TIP3 H131967 9.050 9.454 11.086 0.1930 1.0132 -1.2409 25131TIP3 H231968 9.055 9.403 10.943 -0.9447 -0.2187 -0.8541 25132TIP3 OH231969 1.721 5.431 12.808 -0.0154 -0.5159 -0.2666 25132TIP3 H131970 1.691 5.340 12.819 -0.0040 -0.3771 1.0751 25132TIP3 H231971 1.658 5.483 12.859 -0.5593 0.3444 -1.7591 25133TIP3 OH231972 0.690 9.823 0.911 0.3501 0.4878 0.2880 25133TIP3 H131973 0.777 9.843 0.946 0.8094 -0.7403 -0.1145 25133TIP3 H231974 0.630 9.863 0.974 1.1915 -0.0277 1.4528 25134TIP3 OH231975 8.562 10.892 1.371 -0.5662 0.4063 1.0210 25134TIP3 H131976 8.503 10.878 1.446 -1.6339 -1.7245 -0.1063 25134TIP3 H231977 8.516 10.955 1.316 -2.5975 -2.1088 -0.4417 25135TIP3 OH231978 10.045 11.427 1.624 0.6250 0.4324 -0.2028 25135TIP3 H131979 9.986 11.487 1.669 0.6571 -0.3043 0.8685 25135TIP3 H231980 10.007 11.340 1.639 1.4191 0.0436 -0.3842 25136TIP3 OH231981 10.182 7.889 2.522 0.7179 0.3891 0.4150 25136TIP3 H131982 10.120 7.817 2.519 2.3978 -1.0911 -1.8084 25136TIP3 H231983 10.133 7.965 2.490 0.1574 -0.8922 -1.9494 25137TIP3 OH231984 0.097 9.716 0.691 0.1559 -0.3187 0.2909 25137TIP3 H131985 0.173 9.660 0.709 -0.7470 -1.0106 2.2247 25137TIP3 H231986 0.024 9.656 0.685 -0.5378 0.5030 0.3590 25138TIP3 OH231987 8.589 3.998 0.771 0.1061 0.4458 -0.5374 25138TIP3 H131988 8.586 3.910 0.733 2.0219 -0.0501 0.3284 25138TIP3 H231989 8.587 4.057 0.696 -2.4880 -0.2412 -1.0874 25139TIP3 OH231990 1.587 7.687 3.061 0.2043 0.6670 0.4277 25139TIP3 H131991 1.497 7.690 3.094 -0.4357 -0.3711 -1.1146 25139TIP3 H231992 1.607 7.778 3.038 -0.6748 0.8189 0.2329 25140TIP3 OH231993 3.113 10.122 2.879 -0.2885 -0.3227 0.7628 25140TIP3 H131994 3.136 10.089 2.792 -1.8517 0.6070 -0.0760 25140TIP3 H231995 3.097 10.044 2.932 -1.6055 -0.9452 -0.4808 25141TIP3 OH231996 1.278 4.213 0.957 0.9574 0.1881 -0.4723 25141TIP3 H131997 1.216 4.201 0.885 -1.4435 0.2045 1.4807 25141TIP3 H231998 1.358 4.170 0.926 -0.7301 -1.9804 -2.1761 25142TIP3 OH231999 2.856 0.562 0.990 0.2957 0.0421 0.1179 25142TIP3 H132000 2.813 0.499 0.932 -0.7627 -0.2571 1.2058 25142TIP3 H232001 2.924 0.601 0.935 -0.4141 -0.5141 -1.2096 25143TIP3 OH232002 1.519 0.756 0.599 -0.2789 0.0829 0.1628 25143TIP3 H132003 1.492 0.830 0.545 1.1923 0.7087 0.2275 25143TIP3 H232004 1.492 0.780 0.688 0.2649 0.5927 0.1967 25144TIP3 OH232005 6.650 9.549 9.993 -0.3286 -0.4506 0.1117 25144TIP3 H132006 6.587 9.536 9.923 -0.3836 -0.0378 0.0810 25144TIP3 H232007 6.705 9.621 9.962 -0.0255 -0.6141 0.2638 25145TIP3 OH232008 10.303 0.136 12.690 -0.2263 0.3887 0.3049 25145TIP3 H132009 10.382 0.189 12.692 1.1550 -1.5573 -0.1984 25145TIP3 H232010 10.252 0.171 12.617 0.9599 0.6122 -0.4448 25146TIP3 OH232011 10.265 9.898 10.355 -0.2610 -0.4572 -0.1502 25146TIP3 H132012 10.179 9.931 10.331 0.6893 1.5165 -1.0155 25146TIP3 H232013 10.265 9.900 10.451 -1.0951 -0.2888 -0.1460 25147TIP3 OH232014 2.161 1.276 3.729 0.4315 0.4083 0.3721 25147TIP3 H132015 2.196 1.365 3.716 1.8593 -0.2197 -0.3219 25147TIP3 H232016 2.227 1.219 3.689 -1.4592 -0.8627 -1.1271 25148TIP3 OH232017 3.113 6.861 2.796 0.1181 0.3696 -0.0288 25148TIP3 H132018 3.033 6.879 2.747 -0.4396 -2.9957 -0.6618 25148TIP3 H232019 3.086 6.864 2.888 -0.5589 0.0602 -0.2100 25149TIP3 OH232020 10.614 7.958 10.822 0.0659 0.1149 0.7120 25149TIP3 H132021 10.569 8.023 10.768 -1.4327 -0.7304 0.9052 25149TIP3 H232022 10.558 7.948 10.899 1.1893 -0.1201 1.5237 25150TIP3 OH232023 3.147 4.503 1.821 -0.2922 -0.0445 -0.2030 25150TIP3 H132024 3.192 4.426 1.785 0.1157 0.1952 -0.2105 25150TIP3 H232025 3.192 4.577 1.781 0.1177 0.2248 0.7330 25151TIP3 OH232026 1.183 11.478 12.716 -0.0330 -0.0703 0.2226 25151TIP3 H132027 1.182 11.419 12.642 -2.1909 1.0429 -0.7380 25151TIP3 H232028 1.246 11.546 12.692 -0.9335 0.4414 -0.7639 25152TIP3 OH232029 4.644 9.370 2.429 0.4943 -0.5586 0.4073 25152TIP3 H132030 4.683 9.405 2.509 -1.1903 -0.9653 1.4673 25152TIP3 H232031 4.642 9.444 2.368 1.5383 -0.1694 0.8273 25153TIP3 OH232032 5.882 7.721 8.937 -0.1191 0.0644 0.5195 25153TIP3 H132033 5.812 7.703 9.000 -1.0592 0.3856 -0.3953 25153TIP3 H232034 5.878 7.816 8.923 1.0784 0.2179 1.0858 25154TIP3 OH232035 11.499 3.539 5.030 0.0186 -0.3580 -0.2428 25154TIP3 H132036 11.572 3.566 4.974 0.6008 1.6308 1.3339 25154TIP3 H232037 11.434 3.608 5.019 0.0767 -0.0072 1.3489 25155TIP3 OH232038 5.637 4.833 10.480 0.5429 0.3628 0.4553 25155TIP3 H132039 5.681 4.749 10.494 -0.9278 -0.4833 0.2117 25155TIP3 H232040 5.614 4.862 10.568 1.0737 0.5410 0.5423 25156TIP3 OH232041 1.303 9.960 1.365 0.2542 -0.2176 -0.5021 25156TIP3 H132042 1.366 9.890 1.383 -1.3297 -1.8070 -0.8201 25156TIP3 H232043 1.302 10.012 1.445 0.6856 -1.2068 0.1658 25157TIP3 OH232044 3.738 9.136 11.941 -0.7749 -0.1193 0.6945 25157TIP3 H132045 3.697 9.052 11.925 0.1723 -0.3448 -0.6972 25157TIP3 H232046 3.744 9.142 12.037 -0.1943 -1.9624 0.8086 25158TIP3 OH232047 1.871 1.554 4.345 -0.3147 0.0567 0.0620 25158TIP3 H132048 1.829 1.580 4.263 0.5217 -0.1909 -0.4634 25158TIP3 H232049 1.950 1.609 4.350 -0.1174 -0.2580 0.4581 25159TIP3 OH232050 4.710 10.820 2.875 0.1392 0.3675 -0.4816 25159TIP3 H132051 4.788 10.771 2.901 -0.8086 -1.6420 -1.1609 25159TIP3 H232052 4.727 10.842 2.783 1.0150 2.3302 0.1107 25160TIP3 OH232053 2.001 1.039 4.244 0.0904 0.1271 0.1590 25160TIP3 H132054 2.038 1.098 4.178 0.1298 -1.2228 -1.0720 25160TIP3 H232055 2.074 0.983 4.271 -0.5090 -1.1094 -0.6826 25161TIP3 OH232056 5.022 3.747 0.774 0.1748 0.1609 0.0927 25161TIP3 H132057 4.997 3.795 0.695 -1.5523 0.6568 0.9036 25161TIP3 H232058 4.960 3.674 0.779 2.0276 -1.5641 -0.4873 25162TIP3 OH232059 7.755 2.504 4.206 0.2559 0.5886 0.3780 25162TIP3 H132060 7.845 2.528 4.228 0.6559 0.3097 -0.9168 25162TIP3 H232061 7.761 2.413 4.176 -0.3214 0.8326 -0.5074 25163TIP3 OH232062 0.285 11.199 11.651 -0.0487 0.2480 0.5931 25163TIP3 H132063 0.205 11.228 11.694 -0.7278 -0.0928 -0.4286 25163TIP3 H232064 0.296 11.108 11.678 0.1058 0.3491 0.8804 25164TIP3 OH232065 4.569 5.132 11.956 0.0315 0.1595 -0.3993 25164TIP3 H132066 4.499 5.194 11.974 -1.1969 -1.1912 -0.3148 25164TIP3 H232067 4.585 5.089 12.040 1.2922 0.7485 -0.3149 25165TIP3 OH232068 5.135 5.435 12.690 -0.0539 -0.1912 -0.0276 25165TIP3 H132069 5.138 5.493 12.614 -0.5807 -0.4851 -0.2858 25165TIP3 H232070 5.105 5.490 12.762 0.5163 0.1051 -0.0123 25166TIP3 OH232071 0.115 7.069 4.960 0.1318 -0.1027 -0.4911 25166TIP3 H132072 0.158 7.141 4.914 -0.5633 0.3606 -0.4273 25166TIP3 H232073 0.187 7.009 4.982 1.0246 1.4426 1.1192 25167TIP3 OH232074 0.886 10.916 1.918 0.5196 0.2868 -0.0382 25167TIP3 H132075 0.931 10.917 2.002 -1.9201 -0.8827 1.3929 25167TIP3 H232076 0.946 10.870 1.859 1.6328 -0.2850 1.4635 25168TIP3 OH232077 0.308 1.365 0.879 -0.6534 0.0419 -0.1015 25168TIP3 H132078 0.274 1.340 0.793 0.8046 -0.3856 -0.5671 25168TIP3 H232079 0.403 1.366 0.869 -0.4934 3.4752 0.5113 25169TIP3 OH232080 7.498 7.093 1.501 0.3653 0.5218 -0.0397 25169TIP3 H132081 7.422 7.035 1.491 1.0568 -0.5172 0.6097 25169TIP3 H232082 7.499 7.145 1.421 -2.3567 2.1715 0.8596 25170TIP3 OH232083 5.520 4.873 11.682 0.4142 -0.5914 -0.4276 25170TIP3 H132084 5.518 4.968 11.692 1.4204 -0.6097 0.0664 25170TIP3 H232085 5.560 4.841 11.763 0.2468 -1.4185 -0.6657 25171TIP3 OH232086 4.583 8.252 12.858 -0.4402 -0.6347 -0.4182 25171TIP3 H132087 4.511 8.189 12.860 -0.9395 -0.0735 -0.3043 25171TIP3 H232088 4.639 8.222 12.786 -1.0660 -0.7833 -0.8547 25172TIP3 OH232089 2.120 9.608 1.860 -0.1643 0.3233 -0.4223 25172TIP3 H132090 2.125 9.523 1.817 1.2704 0.3286 -0.3195 25172TIP3 H232091 2.034 9.642 1.836 -0.9986 -1.3754 -0.0181 25173TIP3 OH232092 4.228 4.622 3.250 0.4600 -0.2054 0.3678 25173TIP3 H132093 4.178 4.679 3.310 -0.7746 0.0370 -0.8355 25173TIP3 H232094 4.253 4.680 3.178 1.3883 -0.6305 0.3378 25174TIP3 OH232095 7.605 11.538 11.560 0.3290 -0.4323 -0.3304 25174TIP3 H132096 7.591 11.551 11.654 2.3149 -0.1791 -0.0360 25174TIP3 H232097 7.588 11.445 11.547 -2.9142 0.0221 -0.3582 25175TIP3 OH232098 2.545 3.887 13.542 0.3677 0.1615 0.3812 25175TIP3 H132099 2.557 3.902 13.635 -2.7996 2.0636 0.6391 25175TIP3 H232100 2.607 3.947 13.500 2.3192 -1.2157 1.1609 25176TIP3 OH232101 3.092 5.805 12.079 0.1033 -0.0389 0.2560 25176TIP3 H132102 3.031 5.814 12.006 0.8346 0.1566 -0.3304 25176TIP3 H232103 3.158 5.743 12.049 -0.2439 -0.9016 1.1992 25177TIP3 OH232104 2.872 4.344 9.822 -0.0444 0.0902 -0.5562 25177TIP3 H132105 2.831 4.269 9.779 -0.1502 -0.6137 0.7264 25177TIP3 H232106 2.964 4.318 9.832 -0.0981 0.1003 -0.0383 25178TIP3 OH232107 0.126 2.731 10.595 -0.1457 0.4540 -0.2423 25178TIP3 H132108 0.039 2.763 10.570 -0.0216 1.7152 0.8299 25178TIP3 H232109 0.151 2.672 10.524 -2.1000 -0.3757 -0.3032 25179TIP3 OH232110 10.509 10.128 4.871 0.2529 -0.2951 0.3402 25179TIP3 H132111 10.546 10.048 4.834 2.0668 0.4581 0.3758 25179TIP3 H232112 10.561 10.198 4.831 0.2035 0.7238 1.9767 25180TIP3 OH232113 0.110 10.944 12.722 0.3181 1.1508 0.1207 25180TIP3 H132114 0.150 10.858 12.712 1.8511 1.1520 4.1639 25180TIP3 H232115 0.016 10.927 12.728 0.6192 -0.3435 1.1976 25181TIP3 OH232116 9.849 2.204 13.294 -0.0852 -0.1835 0.1732 25181TIP3 H132117 9.828 2.117 13.327 -0.2976 -0.3785 -0.4640 25181TIP3 H232118 9.829 2.200 13.200 2.0805 -0.1709 -0.3498 25182TIP3 OH232119 5.885 0.051 11.453 -0.0607 -0.2596 -0.2025 25182TIP3 H132120 5.926 0.129 11.489 -2.9306 1.5608 -0.5819 25182TIP3 H232121 5.884 0.066 11.358 0.8580 -1.6231 -0.4712 25183TIP3 OH232122 5.948 10.830 4.145 0.6835 -0.6714 -0.3859 25183TIP3 H132123 6.036 10.831 4.183 -0.0168 0.7627 1.3668 25183TIP3 H232124 5.927 10.738 4.134 2.1295 -1.0494 -0.1617 25184TIP3 OH232125 10.949 3.877 12.942 0.2614 -0.4483 -0.3520 25184TIP3 H132126 10.966 3.903 12.851 1.0460 -2.7249 -0.9248 25184TIP3 H232127 10.898 3.796 12.934 0.7114 -0.9184 1.2271 25185TIP3 OH232128 10.746 3.609 3.758 -0.5177 -0.1059 -0.0760 25185TIP3 H132129 10.786 3.674 3.816 0.8131 -1.2766 0.3791 25185TIP3 H232130 10.652 3.621 3.770 -0.3791 2.8786 -1.3447 25186TIP3 OH232131 1.292 5.665 3.000 0.4658 0.1681 -0.4198 25186TIP3 H132132 1.284 5.740 2.941 -0.8450 0.1157 -0.3444 25186TIP3 H232133 1.221 5.677 3.063 0.5314 -0.8933 -0.1264 25187TIP3 OH232134 10.021 10.158 12.415 -0.1926 0.3893 0.0964 25187TIP3 H132135 9.977 10.240 12.437 -0.0958 1.1172 -2.2101 25187TIP3 H232136 10.112 10.182 12.401 0.5340 -0.7110 2.4955 25188TIP3 OH232137 11.210 10.646 2.862 -0.5180 -0.4629 0.5512 25188TIP3 H132138 11.270 10.587 2.816 0.2612 1.5519 -1.1556 25188TIP3 H232139 11.208 10.725 2.809 -1.6792 1.0195 2.6526 25189TIP3 OH232140 9.757 8.718 11.687 0.5217 0.0210 -0.0499 25189TIP3 H132141 9.846 8.703 11.718 0.1738 -1.4497 0.3141 25189TIP3 H232142 9.717 8.631 11.685 -1.5453 0.8455 1.7768 25190TIP3 OH232143 6.723 8.525 2.031 -0.7240 0.3773 -0.2615 25190TIP3 H132144 6.690 8.449 2.079 -0.2209 1.5441 2.1131 25190TIP3 H232145 6.692 8.601 2.082 3.1933 1.6145 0.6367 25191TIP3 OH232146 9.396 9.909 13.021 0.3346 -0.1724 -0.2359 25191TIP3 H132147 9.387 10.005 13.024 -1.3325 -0.3237 1.7928 25191TIP3 H232148 9.357 9.885 12.936 -4.4085 0.6491 1.3830 25192TIP3 OH232149 2.153 6.929 2.861 -0.2711 -0.1121 -0.0801 25192TIP3 H132150 2.063 6.898 2.873 -0.0090 -0.3391 1.5701 25192TIP3 H232151 2.174 6.973 2.944 2.1546 -2.6611 0.8119 25193TIP3 OH232152 3.519 0.713 1.396 0.5787 -0.1180 -0.0422 25193TIP3 H132153 3.586 0.683 1.457 1.3359 0.7968 -0.3962 25193TIP3 H232154 3.566 0.733 1.315 -0.0864 0.6323 -0.2650 25194TIP3 OH232155 9.861 10.053 0.113 0.5377 0.2587 0.1925 25194TIP3 H132156 9.941 10.104 0.124 0.8354 0.9081 -3.6694 25194TIP3 H232157 9.792 10.118 0.104 -0.0515 -0.2428 0.9357 25195TIP3 OH232158 9.842 6.004 0.212 0.1876 -0.2409 0.2428 25195TIP3 H132159 9.875 6.077 0.161 -0.1436 -0.7103 -0.6659 25195TIP3 H232160 9.747 6.018 0.216 0.4273 1.4589 3.3984 25196TIP3 OH232161 1.585 1.097 9.259 -0.8908 0.1308 0.0701 25196TIP3 H132162 1.593 1.001 9.259 0.7261 0.2379 -0.9691 25196TIP3 H232163 1.508 1.114 9.205 -0.6945 -0.5500 -0.4323 25197TIP3 OH232164 3.240 2.750 1.437 -0.2699 0.6166 -0.5932 25197TIP3 H132165 3.268 2.659 1.431 -0.5265 0.6144 -2.6403 25197TIP3 H232166 3.168 2.749 1.501 0.1651 -0.4892 -0.1023 25198TIP3 OH232167 4.249 3.225 1.291 0.0877 0.1410 -0.1156 25198TIP3 H132168 4.260 3.173 1.212 0.7672 0.0705 0.0193 25198TIP3 H232169 4.338 3.253 1.314 -0.2041 0.9279 0.1019 25199TIP3 OH232170 1.099 8.493 3.973 0.3277 0.0366 0.5277 25199TIP3 H132171 1.156 8.567 3.993 -0.8039 0.9049 0.6610 25199TIP3 H232172 1.108 8.480 3.879 -0.4659 1.2333 0.2639 25200TIP3 OH232173 2.646 7.261 13.311 -0.0606 -0.3651 0.2230 25200TIP3 H132174 2.624 7.231 13.400 -0.0221 1.6396 0.9483 25200TIP3 H232175 2.632 7.355 13.313 0.5286 -0.1944 -1.7525 25201TIP3 OH232176 0.867 11.367 3.726 0.3122 0.1347 0.4176 25201TIP3 H132177 0.807 11.402 3.659 -0.2280 0.0289 0.8446 25201TIP3 H232178 0.873 11.437 3.791 0.7133 0.1736 0.3379 25202TIP3 OH232179 3.261 1.980 3.569 0.2002 -0.0246 0.0093 25202TIP3 H132180 3.281 1.976 3.662 0.4473 -0.0109 -0.0438 25202TIP3 H232181 3.326 1.924 3.527 -0.8880 -1.3296 -0.0023 25203TIP3 OH232182 3.318 2.209 0.644 0.3978 0.2717 -0.0109 25203TIP3 H132183 3.367 2.127 0.637 -1.5956 -1.0857 0.9274 25203TIP3 H232184 3.229 2.182 0.669 -0.1122 2.7671 1.2319 25204TIP3 OH232185 8.036 3.866 2.575 0.0365 0.1948 -0.5061 25204TIP3 H132186 7.960 3.866 2.516 -0.0103 -0.0006 -0.4470 25204TIP3 H232187 8.106 3.907 2.524 -0.8065 2.8928 0.3544 25205TIP3 OH232188 11.155 1.214 10.205 0.1312 -0.0227 0.2450 25205TIP3 H132189 11.199 1.233 10.288 -0.5211 0.0732 0.5749 25205TIP3 H232190 11.098 1.139 10.224 -1.3857 1.1156 0.3842 25206TIP3 OH232191 8.205 7.951 13.338 0.2517 0.3188 -0.4984 25206TIP3 H132192 8.256 7.894 13.395 0.5793 0.9083 -0.1850 25206TIP3 H232193 8.154 7.892 13.282 1.2167 -0.2744 -0.7562 25207TIP3 OH232194 9.222 6.985 1.474 0.0368 0.3953 -0.6090 25207TIP3 H132195 9.172 6.910 1.507 -2.0423 1.0038 -2.1948 25207TIP3 H232196 9.295 6.994 1.536 -1.8493 -0.4875 1.9132 25208TIP3 OH232197 5.788 9.296 10.931 -0.6068 0.0634 -0.0411 25208TIP3 H132198 5.726 9.228 10.905 -0.1037 -1.1877 1.8102 25208TIP3 H232199 5.870 9.271 10.889 -0.5754 -0.1262 0.1302 25209TIP3 OH232200 4.650 4.374 0.905 0.6524 0.0719 -0.1526 25209TIP3 H132201 4.556 4.369 0.925 0.5033 0.3747 -0.7303 25209TIP3 H232202 4.653 4.397 0.812 1.2987 0.2179 -0.1017 25210TIP3 OH232203 8.030 5.224 10.117 0.0508 0.4537 -0.1120 25210TIP3 H132204 7.982 5.142 10.122 0.4479 0.1261 -1.2170 25210TIP3 H232205 8.061 5.240 10.206 0.3481 -0.8339 0.0321 25211TIP3 OH232206 2.161 2.951 10.884 -0.1695 0.1737 -0.2000 25211TIP3 H132207 2.159 2.955 10.980 -0.8881 -0.1647 -0.1910 25211TIP3 H232208 2.244 2.993 10.860 0.4418 -0.5192 0.6089 25212TIP3 OH232209 3.700 1.241 3.203 -0.8898 0.2976 -0.0519 25212TIP3 H132210 3.617 1.198 3.224 -0.5040 -1.1078 -1.2425 25212TIP3 H232211 3.723 1.208 3.115 2.3794 -1.7054 1.3618 25213TIP3 OH232212 10.707 6.483 13.125 -0.1162 -0.0191 0.2866 25213TIP3 H132213 10.622 6.471 13.168 -0.1287 0.0070 0.2688 25213TIP3 H232214 10.696 6.445 13.038 -0.2896 0.4987 0.0754 25214TIP3 OH232215 5.290 2.574 13.046 -0.8161 -0.7814 -0.1918 25214TIP3 H132216 5.362 2.541 12.992 0.3277 -1.0941 1.4723 25214TIP3 H232217 5.258 2.497 13.094 -1.4391 -0.4049 0.0111 25215TIP3 OH232218 1.998 10.961 12.571 0.0982 0.1129 -0.0172 25215TIP3 H132219 1.913 10.986 12.536 0.0345 0.3445 0.2948 25215TIP3 H232220 1.981 10.881 12.621 0.0753 0.1247 -0.0060 25216TIP3 OH232221 0.798 0.443 8.689 0.0938 -0.0808 0.1892 25216TIP3 H132222 0.789 0.419 8.596 -0.4050 -0.2735 0.2853 25216TIP3 H232223 0.862 0.514 8.689 -0.5494 0.5201 -0.3971 25217TIP3 OH232224 9.200 3.462 9.852 0.7094 -0.0697 -0.2189 25217TIP3 H132225 9.153 3.545 9.845 -0.2625 -0.7167 -1.8642 25217TIP3 H232226 9.215 3.435 9.761 3.2767 -0.4797 0.2429 25218TIP3 OH232227 3.268 6.483 9.020 -0.0723 -0.3273 0.1010 25218TIP3 H132228 3.346 6.512 9.068 0.2636 1.0488 -1.1917 25218TIP3 H232229 3.263 6.542 8.945 -0.6059 -2.3508 -1.5458 25219TIP3 OH232230 5.481 1.181 11.854 0.5858 0.0445 0.2631 25219TIP3 H132231 5.406 1.140 11.811 1.3272 0.3762 -1.4145 25219TIP3 H232232 5.449 1.204 11.942 -1.5904 1.1040 -0.7368 25220TIP3 OH232233 11.354 2.771 11.046 -0.1971 -0.2410 -0.1118 25220TIP3 H132234 11.261 2.764 11.064 0.0229 -2.2345 0.4963 25220TIP3 H232235 11.385 2.840 11.104 -1.4629 1.2393 -1.1417 25221TIP3 OH232236 2.246 2.332 2.148 0.4091 0.0266 -0.0370 25221TIP3 H132237 2.240 2.265 2.079 1.5840 0.0749 -0.2112 25221TIP3 H232238 2.196 2.406 2.114 0.9472 0.0362 -0.8450 25222TIP3 OH232239 7.973 11.300 12.684 0.3759 0.6276 0.2986 25222TIP3 H132240 7.963 11.219 12.634 0.6445 -0.1295 1.4292 25222TIP3 H232241 8.065 11.323 12.672 1.1562 -0.9837 2.4518 25223TIP3 OH232242 4.772 9.891 0.497 -0.2296 -0.5355 0.2713 25223TIP3 H132243 4.784 9.939 0.415 0.0431 -0.0724 0.5777 25223TIP3 H232244 4.701 9.937 0.542 1.6467 1.1503 1.6841 25224TIP3 OH232245 4.517 7.674 11.202 0.0086 -0.8227 0.0046 25224TIP3 H132246 4.428 7.646 11.180 0.3602 -0.8528 -1.5175 25224TIP3 H232247 4.546 7.723 11.125 1.5455 -1.4025 0.1882 25225TIP3 OH232248 2.895 1.156 11.876 -0.4362 0.3155 -0.2166 25225TIP3 H132249 2.981 1.116 11.888 -0.6276 0.4373 1.8170 25225TIP3 H232250 2.850 1.143 11.959 -1.4561 2.5122 -0.3469 25226TIP3 OH232251 11.332 0.699 12.753 -0.1809 0.3980 -0.0480 25226TIP3 H132252 11.336 0.641 12.829 1.5349 -1.4792 -1.4603 25226TIP3 H232253 11.423 0.711 12.726 -0.6582 1.9831 -1.1348 25227TIP3 OH232254 0.118 11.366 11.947 0.0996 0.3151 -0.0939 25227TIP3 H132255 0.202 11.402 11.919 -0.3001 0.0726 -1.7242 25227TIP3 H232256 0.140 11.307 12.018 1.4563 -0.5055 -1.1408 25228TIP3 OH232257 1.597 1.394 11.647 0.3820 0.1158 -0.4230 25228TIP3 H132258 1.686 1.426 11.662 0.2282 -0.1020 1.1549 25228TIP3 H232259 1.607 1.298 11.647 -0.1135 0.0115 1.9732 25229TIP3 OH232260 2.466 1.076 2.892 0.0088 -0.1125 0.1269 25229TIP3 H132261 2.395 1.140 2.902 0.0454 -0.0021 -0.3085 25229TIP3 H232262 2.508 1.074 2.978 -1.0154 -0.7646 0.6343 25230TIP3 OH232263 2.303 5.840 9.081 -0.4925 -0.3077 -0.8668 25230TIP3 H132264 2.237 5.856 9.148 2.7986 0.5969 2.5366 25230TIP3 H232265 2.313 5.745 9.078 0.0659 -0.3271 0.8424 25231TIP3 OH232266 5.820 7.889 11.382 0.2270 0.0583 -0.0789 25231TIP3 H132267 5.835 7.937 11.463 -0.9910 -0.7054 0.6129 25231TIP3 H232268 5.873 7.810 11.390 0.0600 -0.0458 -0.0094 25232TIP3 OH232269 1.590 2.925 13.595 -0.3010 0.6175 0.5468 25232TIP3 H132270 1.568 2.968 13.678 -1.6686 1.7453 -0.3475 25232TIP3 H232271 1.548 2.840 13.599 0.7225 0.1375 1.5142 25233TIP3 OH232272 3.324 9.772 11.647 -0.0544 0.3144 0.2632 25233TIP3 H132273 3.416 9.779 11.671 0.1973 -1.0963 -0.2171 25233TIP3 H232274 3.282 9.727 11.720 -0.3693 0.9085 0.4589 25234TIP3 OH232275 5.783 4.669 9.900 -0.1453 -1.0122 -0.9448 25234TIP3 H132276 5.744 4.723 9.969 -0.8261 -0.1713 -1.9618 25234TIP3 H232277 5.876 4.666 9.922 0.3067 2.2186 -1.8508 25235TIP3 OH232278 11.528 6.223 5.163 -0.1234 0.0633 0.0229 25235TIP3 H132279 11.519 6.127 5.164 0.2912 0.0256 0.8376 25235TIP3 H232280 11.620 6.238 5.143 -0.1612 0.2970 0.0198 25236TIP3 OH232281 4.481 0.762 4.386 0.1819 0.2432 0.2416 25236TIP3 H132282 4.514 0.674 4.365 0.0079 0.5222 -1.3128 25236TIP3 H232283 4.509 0.777 4.477 -0.7492 -1.8602 0.9605 25237TIP3 OH232284 0.182 3.067 0.813 0.0557 0.2356 -0.0177 25237TIP3 H132285 0.172 3.142 0.872 0.3332 0.3173 -0.0700 25237TIP3 H232286 0.173 2.990 0.870 -0.6673 0.2984 -0.0379 25238TIP3 OH232287 11.200 1.991 10.761 0.3435 -0.4224 -0.1314 25238TIP3 H132288 11.224 2.083 10.773 -0.2638 -0.1835 -0.7197 25238TIP3 H232289 11.138 1.991 10.688 2.7346 -1.6484 -2.3339 25239TIP3 OH232290 5.675 6.467 10.791 0.3347 0.1895 0.2880 25239TIP3 H132291 5.602 6.418 10.754 0.6639 -1.5500 1.7898 25239TIP3 H232292 5.716 6.510 10.716 -2.8577 2.2304 -0.4986 25240TIP3 OH232293 3.063 2.848 12.481 -0.2103 -0.3274 0.3334 25240TIP3 H132294 3.056 2.755 12.459 1.9829 -0.4168 -0.2814 25240TIP3 H232295 3.027 2.894 12.404 2.1539 -0.7010 -1.1055 25241TIP3 OH232296 1.128 10.864 0.865 -0.1495 -0.3309 0.1987 25241TIP3 H132297 1.081 10.826 0.939 -1.5894 0.3238 -0.3555 25241TIP3 H232298 1.196 10.918 0.905 -0.1386 -0.9421 1.0214 25242TIP3 OH232299 2.060 2.529 3.918 0.0102 -0.4383 0.0506 25242TIP3 H132300 2.082 2.542 3.826 0.5732 2.1521 0.4896 25242TIP3 H232301 1.978 2.478 3.916 0.7224 -1.6154 -1.7941 25243TIP3 OH232302 6.397 2.888 3.486 0.1345 0.6467 -0.2440 25243TIP3 H132303 6.314 2.840 3.485 0.7361 -0.5165 1.3313 25243TIP3 H232304 6.461 2.826 3.452 1.0560 -0.0797 2.5164 25244TIP3 OH232305 7.112 6.820 4.752 -0.1919 0.2366 0.5708 25244TIP3 H132306 7.088 6.888 4.689 1.4025 1.2816 1.0305 25244TIP3 H232307 7.184 6.858 4.803 -1.1012 -0.7448 2.7297 25245TIP3 OH232308 7.821 0.747 13.547 0.1781 0.0824 0.1929 25245TIP3 H132309 7.813 0.721 13.639 1.9275 -0.5310 0.2091 25245TIP3 H232310 7.764 0.823 13.539 0.0101 0.1657 1.7928 25246TIP3 OH232311 5.333 10.293 0.868 -0.2647 0.1803 -0.4554 25246TIP3 H132312 5.402 10.357 0.890 -1.7209 1.0552 1.9122 25246TIP3 H232313 5.267 10.344 0.821 -0.1359 -0.2701 -1.1447 25247TIP3 OH232314 7.396 0.872 2.444 0.2670 -0.4864 0.2376 25247TIP3 H132315 7.443 0.931 2.385 -1.6288 1.1320 0.2003 25247TIP3 H232316 7.424 0.899 2.531 0.6672 -0.6776 0.1686 25248TIP3 OH232317 4.567 4.958 1.059 0.0613 0.5373 0.1407 25248TIP3 H132318 4.472 4.970 1.058 0.1278 1.0606 -0.0121 25248TIP3 H232319 4.603 5.045 1.078 0.4894 0.1947 0.9459 25249TIP3 OH232320 5.037 8.097 13.560 0.5041 -0.1755 -0.2322 25249TIP3 H132321 5.028 8.022 13.501 -0.2678 -0.9821 0.8749 25249TIP3 H232322 5.020 8.173 13.505 0.2252 -0.8777 -1.1449 25250TIP3 OH232323 2.464 1.149 9.107 0.3357 -0.2403 -0.5635 25250TIP3 H132324 2.495 1.238 9.122 -0.8448 0.0874 0.0096 25250TIP3 H232325 2.475 1.135 9.013 1.0896 0.2790 -0.5607 25251TIP3 OH232326 7.783 11.406 4.667 -0.2755 0.0125 0.7585 25251TIP3 H132327 7.785 11.327 4.613 -0.1321 -0.3630 1.3110 25251TIP3 H232328 7.768 11.375 4.756 1.0780 0.4971 1.1804 25252TIP3 OH232329 4.418 10.607 12.529 -0.0291 -0.1385 0.4388 25252TIP3 H132330 4.398 10.529 12.477 1.0654 -0.4816 0.5080 25252TIP3 H232331 4.471 10.661 12.470 -2.8834 1.8145 -0.5718 25253TIP3 OH232332 7.136 7.192 12.688 -0.0805 0.0790 -0.6307 25253TIP3 H132333 7.041 7.196 12.673 0.1458 1.1678 -1.9243 25253TIP3 H232334 7.166 7.125 12.627 -0.2979 -2.3124 1.6800 25254TIP3 OH232335 2.691 7.957 2.937 0.1225 -0.1263 -0.2147 25254TIP3 H132336 2.669 7.976 2.846 -0.1987 1.7455 0.2159 25254TIP3 H232337 2.745 8.031 2.964 -0.1043 -0.4618 1.2206 25255TIP3 OH232338 3.952 0.933 12.369 0.3735 0.0236 0.3324 25255TIP3 H132339 4.026 0.930 12.429 0.7683 0.9763 -0.0920 25255TIP3 H232340 3.946 1.025 12.342 -0.8747 -0.0588 0.2543 25256TIP3 OH232341 9.689 5.295 12.454 0.1505 0.1860 0.1350 25256TIP3 H132342 9.618 5.283 12.391 -1.5642 1.5175 1.7194 25256TIP3 H232343 9.765 5.316 12.400 -1.2141 1.1711 -1.5291 25257TIP3 OH232344 8.570 8.170 1.309 0.1868 -0.2485 0.6472 25257TIP3 H132345 8.529 8.083 1.319 0.0595 -0.1573 0.9521 25257TIP3 H232346 8.573 8.184 1.215 1.2728 -1.0838 0.5375 25258TIP3 OH232347 5.287 1.004 4.895 1.1208 0.2734 0.0790 25258TIP3 H132348 5.314 1.089 4.930 0.6195 0.6352 -0.3966 25258TIP3 H232349 5.320 1.004 4.805 -0.3771 0.6975 -0.5007 25259TIP3 OH232350 8.201 0.865 3.755 0.1466 0.4225 0.1281 25259TIP3 H132351 8.171 0.777 3.773 -1.2744 0.7920 -0.3287 25259TIP3 H232352 8.253 0.890 3.832 2.7815 -1.6986 -0.7883 25260TIP3 OH232353 4.784 7.821 1.731 0.3227 0.0535 -0.4058 25260TIP3 H132354 4.797 7.758 1.803 0.0972 3.2616 2.7247 25260TIP3 H232355 4.842 7.790 1.661 0.2101 -3.5455 0.8813 25261TIP3 OH232356 11.197 3.110 11.854 0.3333 -0.2352 0.0665 25261TIP3 H132357 11.234 3.056 11.784 0.6624 0.4082 -0.2669 25261TIP3 H232358 11.273 3.140 11.904 0.2674 0.8575 -0.4468 25262TIP3 OH232359 2.649 2.320 9.659 -0.2813 -0.0950 0.3420 25262TIP3 H132360 2.659 2.415 9.654 1.8286 -0.3486 -2.3632 25262TIP3 H232361 2.633 2.293 9.569 -0.5882 -2.3750 1.0170 25263TIP3 OH232362 4.716 1.541 9.119 0.0563 0.7671 0.1375 25263TIP3 H132363 4.740 1.449 9.126 1.4586 0.9977 -1.0509 25263TIP3 H232364 4.678 1.550 9.031 -1.9465 0.9774 0.9664 25264TIP3 OH232365 7.395 2.339 11.065 0.1779 0.0561 0.3782 25264TIP3 H132366 7.445 2.415 11.094 -1.6744 1.2875 0.4939 25264TIP3 H232367 7.305 2.370 11.062 -0.5300 -1.9589 -0.2559 25265TIP3 OH232368 5.794 6.842 0.967 -0.2896 -0.2101 -0.2956 25265TIP3 H132369 5.751 6.820 1.050 -1.3458 -1.7939 -1.2130 25265TIP3 H232370 5.857 6.909 0.990 -0.7325 -0.4344 1.7556 25266TIP3 OH232371 10.563 2.866 0.112 0.2178 -0.1137 0.1765 25266TIP3 H132372 10.561 2.956 0.082 -1.0071 -0.4484 -0.7919 25266TIP3 H232373 10.604 2.871 0.199 -1.6156 1.6270 1.0153 25267TIP3 OH232374 5.617 4.017 2.402 0.5919 -0.3528 0.0675 25267TIP3 H132375 5.629 3.952 2.471 -0.0452 0.1242 0.6329 25267TIP3 H232376 5.590 3.965 2.326 0.1634 -0.7682 0.4900 25268TIP3 OH232377 2.062 8.455 2.882 0.2470 0.3016 -0.2085 25268TIP3 H132378 1.997 8.410 2.935 -0.5776 -0.2685 -1.6650 25268TIP3 H232379 2.023 8.541 2.864 0.9612 0.8889 0.8969 25269TIP3 OH232380 8.600 8.346 11.898 -0.1924 0.1845 0.4603 25269TIP3 H132381 8.552 8.427 11.885 1.0055 0.6516 -1.5077 25269TIP3 H232382 8.560 8.284 11.838 0.7380 0.1978 -0.2072 25270TIP3 OH232383 0.406 3.129 2.626 -0.2578 -0.3243 0.7140 25270TIP3 H132384 0.441 3.190 2.691 -2.2082 1.6970 -0.0060 25270TIP3 H232385 0.359 3.064 2.678 2.1796 -1.5765 1.5212 25271TIP3 OH232386 6.414 3.604 1.909 -0.4791 -0.1657 0.2212 25271TIP3 H132387 6.509 3.610 1.915 -0.4850 1.3114 -0.7158 25271TIP3 H232388 6.398 3.523 1.860 0.3302 -0.0586 -0.2296 25272TIP3 OH232389 4.453 10.890 9.908 -1.0165 -0.6345 0.5232 25272TIP3 H132390 4.397 10.905 9.831 0.5931 -1.7967 -0.9396 25272TIP3 H232391 4.501 10.973 9.918 2.0285 -1.7436 -2.6220 25273TIP3 OH232392 3.942 10.628 2.368 -0.0378 0.3877 0.1251 25273TIP3 H132393 3.942 10.536 2.340 -0.6560 0.8585 -1.5691 25273TIP3 H232394 3.893 10.674 2.299 -1.9886 1.6281 2.1765 25274TIP3 OH232395 9.441 4.730 13.478 0.3447 0.6855 -0.7817 25274TIP3 H132396 9.374 4.769 13.423 -0.5926 1.4899 0.8619 25274TIP3 H232397 9.449 4.640 13.446 -0.9078 0.8283 -1.5363 25275TIP3 OH232398 3.044 11.205 10.239 0.1793 0.9124 -0.3804 25275TIP3 H132399 2.988 11.212 10.161 -0.4363 0.8612 0.0533 25275TIP3 H232400 3.060 11.111 10.248 -2.5150 0.5440 1.4650 25276TIP3 OH232401 5.331 1.910 11.790 0.1029 0.0383 0.5322 25276TIP3 H132402 5.332 1.996 11.832 1.0177 0.7238 -0.7747 25276TIP3 H232403 5.354 1.849 11.859 -1.4065 0.7247 1.6883 25277TIP3 OH232404 1.124 4.483 2.181 -0.3905 -0.1465 0.5118 25277TIP3 H132405 1.058 4.433 2.132 -0.0329 0.3947 -0.5629 25277TIP3 H232406 1.168 4.535 2.114 0.8666 -0.1985 1.2707 25278TIP3 OH232407 4.332 1.903 10.760 0.4279 0.1314 -0.2458 25278TIP3 H132408 4.298 1.987 10.729 0.3695 -0.1124 -0.8657 25278TIP3 H232409 4.427 1.911 10.750 0.4189 0.1088 -0.3593 25279TIP3 OH232410 11.189 2.612 1.088 0.0172 0.1583 0.7288 25279TIP3 H132411 11.181 2.555 1.012 -1.9792 2.0103 -0.5826 25279TIP3 H232412 11.115 2.588 1.144 -1.4826 2.0437 -0.3376 25280TIP3 OH232413 9.139 10.597 1.666 0.0454 -0.8601 -0.6281 25280TIP3 H132414 9.223 10.565 1.700 -0.2983 -1.6286 -0.4823 25280TIP3 H232415 9.162 10.674 1.614 0.5994 0.3517 1.2867 25281TIP3 OH232416 8.417 2.486 0.467 -0.0270 -0.1560 0.2372 25281TIP3 H132417 8.412 2.532 0.550 -1.2628 -0.2702 0.2490 25281TIP3 H232418 8.459 2.402 0.488 -0.6404 -0.3252 0.8132 25282TIP3 OH232419 10.278 4.797 10.572 -0.2524 -0.3254 -0.0680 25282TIP3 H132420 10.367 4.818 10.546 -0.6236 0.5386 -0.6760 25282TIP3 H232421 10.270 4.703 10.557 0.2279 -0.2201 -1.0195 25283TIP3 OH232422 10.611 4.092 13.599 -0.1548 0.1998 0.4329 25283TIP3 H132423 10.527 4.102 13.555 -0.0544 -0.9188 -0.0293 25283TIP3 H232424 10.639 4.003 13.579 1.0548 0.4928 0.7381 25284TIP3 OH232425 5.281 4.387 2.185 0.2104 0.5872 0.0514 25284TIP3 H132426 5.221 4.402 2.112 -0.5095 1.7838 0.8502 25284TIP3 H232427 5.246 4.441 2.256 -0.5649 -2.3622 2.1272 25285TIP3 OH232428 4.267 8.183 13.379 0.2255 -0.4113 0.2256 25285TIP3 H132429 4.347 8.221 13.342 -0.5324 0.4907 -0.5519 25285TIP3 H232430 4.217 8.155 13.303 -0.9231 0.5583 0.5894 25286TIP3 OH232431 5.891 6.617 1.914 -0.8464 -0.5112 0.1395 25286TIP3 H132432 5.931 6.553 1.974 -0.2835 0.8072 1.2192 25286TIP3 H232433 5.927 6.701 1.942 -1.9901 0.3491 -0.9077 25287TIP3 OH232434 5.477 2.502 11.762 0.0707 -0.3496 0.3534 25287TIP3 H132435 5.541 2.530 11.829 2.2207 -1.4238 -1.1402 25287TIP3 H232436 5.529 2.488 11.683 -2.0319 -1.3812 -0.9459 25288TIP3 OH232437 2.619 5.242 12.364 0.7881 -0.0831 0.2462 25288TIP3 H132438 2.630 5.210 12.454 0.9712 -0.4129 0.1073 25288TIP3 H232439 2.595 5.334 12.374 -0.5224 -0.4466 0.6853 25289TIP3 OH232440 0.808 7.261 10.974 0.0725 0.1972 0.5712 25289TIP3 H132441 0.749 7.186 10.979 2.4816 -1.8325 1.1440 25289TIP3 H232442 0.851 7.263 11.060 1.2288 1.1636 0.0028 25290TIP3 OH232443 9.857 2.628 4.009 -0.5750 0.6972 -0.0504 25290TIP3 H132444 9.854 2.654 4.101 0.1432 1.4181 -0.2111 25290TIP3 H232445 9.781 2.672 3.969 -1.0737 0.1213 0.2513 25291TIP3 OH232446 8.974 4.525 12.660 -0.0071 -0.0635 0.6044 25291TIP3 H132447 8.945 4.530 12.569 -2.3642 -0.2378 1.3007 25291TIP3 H232448 8.962 4.433 12.684 0.8330 -0.0708 1.0372 25292TIP3 OH232449 8.462 0.047 1.872 0.1071 -0.9071 -0.1847 25292TIP3 H132450 8.383 0.098 1.854 -0.4026 -1.4918 0.3211 25292TIP3 H232451 8.503 0.092 1.947 -0.2272 -1.1106 0.1245 25293TIP3 OH232452 11.391 10.878 11.409 0.0196 -0.5009 -0.5768 25293TIP3 H132453 11.454 10.845 11.473 1.9250 -0.9603 -2.5516 25293TIP3 H232454 11.391 10.973 11.423 1.5245 -0.4400 -0.7743 25294TIP3 OH232455 2.016 7.697 12.866 0.4119 0.2442 -0.1649 25294TIP3 H132456 2.097 7.706 12.915 0.7136 -0.3615 -0.5324 25294TIP3 H232457 1.976 7.617 12.900 0.6623 -0.2266 -0.9358 25295TIP3 OH232458 8.319 11.103 3.637 -0.5770 0.1473 -0.4278 25295TIP3 H132459 8.375 11.153 3.578 -0.5826 0.2481 -0.3486 25295TIP3 H232460 8.246 11.161 3.656 -1.0102 -0.2089 -1.0017 25296TIP3 OH232461 0.929 11.171 10.521 0.5623 0.0912 0.6644 25296TIP3 H132462 1.002 11.178 10.459 -1.2713 -0.2692 -1.6450 25296TIP3 H232463 0.898 11.082 10.511 -0.9411 0.5877 0.7462 25297TIP3 OH232464 1.733 11.517 13.618 -0.1253 -0.6107 0.1616 25297TIP3 H132465 1.824 11.521 13.588 -0.3871 0.1501 -0.5552 25297TIP3 H232466 1.704 11.430 13.594 0.1192 -0.5178 -0.4911 25298TIP3 OH232467 10.191 10.261 8.173 -0.2733 -0.2380 -0.0451 25298TIP3 H132468 10.187 10.167 8.154 1.7354 -0.4661 0.4205 25298TIP3 H232469 10.251 10.267 8.248 -0.4971 1.4152 0.0257 25299TIP3 OH232470 0.843 8.080 10.205 0.1028 -0.2552 -0.0022 25299TIP3 H132471 0.896 8.026 10.147 -1.3193 -0.8270 -0.8244 25299TIP3 H232472 0.835 8.164 10.159 1.8285 0.5166 1.0077 25300TIP3 OH232473 5.166 7.242 3.076 0.1053 0.2575 -0.1645 25300TIP3 H132474 5.084 7.291 3.074 0.6720 1.2860 0.5805 25300TIP3 H232475 5.168 7.201 3.162 0.3175 0.1522 -0.2180 25301TIP3 OH232476 2.407 4.006 0.243 -0.8045 -0.2078 0.0786 25301TIP3 H132477 2.387 4.075 0.179 -1.3239 0.0975 0.5604 25301TIP3 H232478 2.422 4.054 0.325 -0.3380 -0.6104 0.2320 25302TIP3 OH232479 7.203 1.258 10.292 -0.4234 0.0280 0.5596 25302TIP3 H132480 7.240 1.187 10.344 -0.9643 -0.9309 -0.3239 25302TIP3 H232481 7.109 1.250 10.303 -0.4763 0.9705 0.8939 25303TIP3 OH232482 6.819 1.646 11.375 0.2556 0.0700 -0.1997 25303TIP3 H132483 6.850 1.673 11.289 0.9536 1.3986 0.4499 25303TIP3 H232484 6.898 1.644 11.429 -0.0111 -1.7821 0.1805 25304TIP3 OH232485 9.271 3.743 2.627 0.0791 0.3610 -0.3275 25304TIP3 H132486 9.298 3.659 2.664 -1.4381 -0.0988 -0.1695 25304TIP3 H232487 9.197 3.721 2.571 0.2946 1.4759 -1.0724 25305TIP3 OH232488 11.359 9.912 3.443 -0.2188 0.2396 -0.0499 25305TIP3 H132489 11.371 9.942 3.352 -0.0807 -0.8316 -0.3968 25305TIP3 H232490 11.356 9.993 3.494 -1.6986 0.9358 -1.1642 25306TIP3 OH232491 1.622 8.129 1.739 -0.4365 -0.3863 0.0508 25306TIP3 H132492 1.535 8.096 1.720 -0.3924 0.1402 -1.1259 25306TIP3 H232493 1.612 8.224 1.742 0.4733 -0.1378 -2.3998 25307TIP3 OH232494 8.168 3.180 10.185 0.1903 -0.3883 0.0680 25307TIP3 H132495 8.256 3.219 10.182 0.0921 -0.2186 -0.8222 25307TIP3 H232496 8.183 3.087 10.172 0.2339 -0.3429 -0.2220 25308TIP3 OH232497 9.727 2.264 3.917 0.4334 -0.2718 0.2706 25308TIP3 H132498 9.671 2.312 3.856 -0.4207 -0.4357 0.9097 25308TIP3 H232499 9.682 2.180 3.929 1.2380 -0.7273 0.1792 25309TIP3 OH232500 5.295 4.113 2.136 0.0775 -0.1545 0.1022 25309TIP3 H132501 5.272 4.197 2.177 -0.0627 0.1103 -0.5137 25309TIP3 H232502 5.275 4.048 2.203 -2.7061 0.0305 -0.4404 25310TIP3 OH232503 10.633 7.126 0.362 0.2127 -0.2368 -0.1467 25310TIP3 H132504 10.690 7.076 0.304 0.1404 -0.2064 -0.2432 25310TIP3 H232505 10.625 7.211 0.319 -1.6849 -0.9316 -1.2715 25311TIP3 OH232506 1.902 7.023 2.347 -0.3171 0.1940 0.2605 25311TIP3 H132507 1.873 7.025 2.438 -2.0076 1.2303 -0.2530 25311TIP3 H232508 1.835 7.073 2.299 -0.6341 -2.0363 -1.8573 25312TIP3 OH232509 9.935 1.668 13.467 -0.1287 0.1209 -0.3929 25312TIP3 H132510 9.955 1.747 13.517 -1.2199 -0.1605 0.5351 25312TIP3 H232511 9.840 1.671 13.454 -0.1276 -0.8214 -0.7090 25313TIP3 OH232512 4.542 11.024 0.996 0.1482 -0.1267 0.2619 25313TIP3 H132513 4.633 10.993 1.001 -0.1461 -0.9444 4.4024 25313TIP3 H232514 4.500 10.965 0.934 2.0034 -1.0006 -0.2530 25314TIP3 OH232515 7.957 7.018 9.499 0.1074 0.7444 0.6350 25314TIP3 H132516 7.866 7.003 9.475 0.1338 0.5458 0.6519 25314TIP3 H232517 7.960 7.001 9.593 0.3926 -0.4257 0.4351 25315TIP3 OH232518 4.920 3.602 1.950 0.1978 0.1953 0.1647 25315TIP3 H132519 4.882 3.561 2.028 -1.9221 0.7433 -0.5181 25315TIP3 H232520 4.907 3.695 1.963 2.1970 0.4981 0.2961 25316TIP3 OH232521 7.996 9.778 12.462 0.0240 0.4342 -0.3925 25316TIP3 H132522 7.960 9.863 12.437 0.3933 0.2578 -1.5736 25316TIP3 H232523 8.041 9.794 12.545 0.1829 1.4113 -0.6649 25317TIP3 OH232524 4.869 1.188 3.271 0.5903 -0.9164 0.8083 25317TIP3 H132525 4.946 1.133 3.259 -1.1769 -3.5598 0.8515 25317TIP3 H232526 4.805 1.154 3.208 -0.5693 1.2158 0.7396 25318TIP3 OH232527 9.682 7.242 2.807 0.1861 0.6388 -0.1348 25318TIP3 H132528 9.622 7.254 2.734 1.1132 1.1260 -0.8426 25318TIP3 H232529 9.638 7.283 2.882 -0.2736 1.1634 -0.6813 25319TIP3 OH232530 10.417 11.062 3.295 -0.3822 -0.2454 0.0863 25319TIP3 H132531 10.379 10.974 3.291 0.1666 -0.4271 -1.8267 25319TIP3 H232532 10.344 11.121 3.276 -0.1898 -0.4788 -1.4980 25320TIP3 OH232533 2.992 0.228 0.000 -0.0990 -0.0601 -0.5576 25320TIP3 H132534 2.918 0.288 0.011 0.4182 0.4846 0.0576 25320TIP3 H232535 3.068 0.285 -0.006 0.3230 -0.6321 -0.6942 25321TIP3 OH232536 6.785 10.110 8.697 -0.3448 -0.6905 0.1504 25321TIP3 H132537 6.825 10.196 8.690 -1.0855 -0.0590 2.6654 25321TIP3 H232538 6.778 10.079 8.607 0.6896 1.5080 -0.7469 25322TIP3 OH232539 7.888 0.052 13.450 -0.2785 -0.3289 0.1257 25322TIP3 H132540 7.817 0.109 13.482 -1.1589 -2.0713 1.4462 25322TIP3 H232541 7.944 0.039 13.526 1.4807 0.9630 -0.8886 25323TIP3 OH232542 10.304 10.750 1.563 -0.3063 0.1067 -0.0813 25323TIP3 H132543 10.360 10.820 1.531 -1.3560 0.8415 -0.3696 25323TIP3 H232544 10.239 10.738 1.493 1.6131 -3.3121 -1.5254 25324TIP3 OH232545 5.173 10.346 9.633 0.6544 -0.0255 0.5116 25324TIP3 H132546 5.178 10.381 9.721 -0.4264 0.5642 0.3558 25324TIP3 H232547 5.138 10.257 9.644 -1.8549 0.8976 0.5387 25325TIP3 OH232548 0.146 11.097 2.016 -0.1224 -0.1181 -0.5259 25325TIP3 H132549 0.145 11.187 1.984 0.0310 1.0195 2.3051 25325TIP3 H232550 0.060 11.084 2.055 0.0674 -0.9687 -0.3661 25326TIP3 OH232551 10.286 3.600 4.671 0.3198 -0.3413 0.6371 25326TIP3 H132552 10.204 3.555 4.691 0.0264 -0.7995 -1.3732 25326TIP3 H232553 10.260 3.692 4.657 -0.2753 -0.8185 -1.9687 25327TIP3 OH232554 6.565 11.214 13.070 -0.0698 -0.6535 0.2955 25327TIP3 H132555 6.618 11.163 13.130 -0.7341 -1.4936 0.1884 25327TIP3 H232556 6.533 11.151 13.006 -2.1370 -0.4216 1.0224 25328TIP3 OH232557 4.902 2.723 13.581 -0.2448 -0.2552 -0.3859 25328TIP3 H132558 4.942 2.648 13.537 -1.7203 -1.2872 -0.0430 25328TIP3 H232559 4.880 2.783 13.509 -2.5006 -1.8597 -1.1623 25329TIP3 OH232560 7.829 6.423 0.308 -0.3745 -0.1394 0.4647 25329TIP3 H132561 7.815 6.364 0.235 3.2026 -1.2186 0.4480 25329TIP3 H232562 7.808 6.371 0.386 -1.0324 -0.0784 0.3322 25330TIP3 OH232563 10.038 4.727 11.882 -0.5040 0.2605 0.7461 25330TIP3 H132564 10.057 4.762 11.795 -1.0769 0.5997 0.7576 25330TIP3 H232565 10.056 4.800 11.942 0.7010 -0.2208 0.9984 25331TIP3 OH232566 5.956 2.092 11.639 -0.0683 0.0089 0.4529 25331TIP3 H132567 6.012 2.095 11.716 0.1235 -1.2200 0.3756 25331TIP3 H232568 6.007 2.043 11.574 -1.6550 -2.1424 0.7445 25332TIP3 OH232569 7.671 3.054 9.317 -0.0506 -1.1452 -0.1126 25332TIP3 H132570 7.581 3.041 9.346 0.2967 -1.5272 0.8497 25332TIP3 H232571 7.693 2.973 9.270 -0.1460 -1.1286 -0.1872 25333TIP3 OH232572 10.393 4.240 4.853 0.0899 0.2788 -0.7281 25333TIP3 H132573 10.345 4.186 4.791 0.3521 0.2850 -0.9350 25333TIP3 H232574 10.405 4.324 4.809 -1.8086 1.1329 0.2181 25334TIP3 OH232575 3.141 9.521 12.092 0.6744 0.6961 -0.7567 25334TIP3 H132576 3.054 9.519 12.132 1.5804 -0.1414 1.3178 25334TIP3 H232577 3.153 9.433 12.056 0.7434 0.7642 -0.9027 25335TIP3 OH232578 0.021 3.500 11.135 -0.1829 -0.1170 0.3366 25335TIP3 H132579 0.096 3.552 11.107 0.1535 0.1069 1.5764 25335TIP3 H232580 -0.042 3.564 11.168 -0.4049 -0.3822 0.4377 25336TIP3 OH232581 1.258 4.302 1.237 0.3877 0.0783 0.2014 25336TIP3 H132582 1.281 4.304 1.144 1.2809 -1.5023 0.3548 25336TIP3 H232583 1.342 4.312 1.282 0.0559 0.0572 0.8317 25337TIP3 OH232584 5.428 10.540 12.746 0.8560 -0.3360 -0.6211 25337TIP3 H132585 5.361 10.557 12.680 0.9294 -1.7902 -1.0855 25337TIP3 H232586 5.440 10.446 12.745 2.0128 -0.2211 0.3536 25338TIP3 OH232587 7.560 3.126 10.977 -0.1576 0.0538 0.1017 25338TIP3 H132588 7.587 3.069 10.905 0.3870 0.2599 0.1402 25338TIP3 H232589 7.465 3.133 10.967 -0.1736 -0.5058 -0.1636 25339TIP3 OH232590 1.473 5.879 9.875 0.3032 -0.1883 0.9957 25339TIP3 H132591 1.429 5.905 9.956 -1.3754 2.3435 -0.5780 25339TIP3 H232592 1.446 5.945 9.811 1.7146 -1.9555 -1.6039 25340TIP3 OH232593 7.605 1.550 1.685 -0.0177 -0.0848 0.5077 25340TIP3 H132594 7.549 1.617 1.646 -0.4022 -0.9718 -0.5422 25340TIP3 H232595 7.547 1.503 1.745 -1.3582 -2.7891 -2.5873 25341TIP3 OH232596 7.282 2.185 4.024 0.0932 -0.4467 -0.9484 25341TIP3 H132597 7.220 2.167 4.094 2.0684 1.9107 1.6283 25341TIP3 H232598 7.228 2.205 3.947 -2.2363 -0.5848 0.5672 25342TIP3 OH232599 3.597 6.684 12.935 0.5198 -0.9296 0.4013 25342TIP3 H132600 3.687 6.670 12.905 0.5603 -0.3480 0.2470 25342TIP3 H232601 3.544 6.682 12.855 0.6513 0.8279 0.2280 25343TIP3 OH232602 5.529 7.047 11.104 0.4216 -0.0842 -0.3373 25343TIP3 H132603 5.604 7.014 11.153 -1.2593 -1.6034 1.3546 25343TIP3 H232604 5.516 6.982 11.034 1.4115 0.8534 -1.4234 25344TIP3 OH232605 7.795 9.776 9.207 -0.2041 0.3267 -0.0249 25344TIP3 H132606 7.833 9.815 9.129 0.7096 0.6280 0.5562 25344TIP3 H232607 7.710 9.742 9.178 0.4164 -0.1802 -1.2975 25345TIP3 OH232608 0.380 6.687 11.388 -1.0278 0.3269 -0.6121 25345TIP3 H132609 0.296 6.661 11.426 0.7191 -2.2973 1.8740 25345TIP3 H232610 0.419 6.744 11.453 0.0532 -0.3294 -0.6686 25346TIP3 OH232611 3.011 6.672 10.450 0.0049 0.2962 0.0811 25346TIP3 H132612 3.024 6.642 10.540 0.1300 0.2602 0.0507 25346TIP3 H232613 3.080 6.629 10.400 0.2599 0.7295 0.0583 25347TIP3 OH232614 5.355 5.020 10.090 0.1609 0.4006 0.2975 25347TIP3 H132615 5.322 4.933 10.112 0.0783 0.5767 0.9154 25347TIP3 H232616 5.302 5.079 10.144 1.3871 0.6999 1.2063 25348TIP3 OH232617 5.985 1.539 5.233 0.0927 0.1844 -0.5553 25348TIP3 H132618 6.067 1.503 5.199 0.1186 -0.4523 0.1534 25348TIP3 H232619 5.991 1.633 5.216 -0.3433 -0.1908 -3.2272 25349TIP3 OH232620 7.965 7.323 12.018 0.0935 -0.4515 -0.1618 25349TIP3 H132621 7.894 7.352 12.076 -1.2439 -0.8725 -1.5224 25349TIP3 H232622 8.009 7.404 11.992 -0.6575 -0.0594 -0.2460 25350TIP3 OH232623 5.058 11.449 12.570 -0.4378 0.1861 0.0387 25350TIP3 H132624 5.136 11.498 12.545 -0.7473 -0.0802 -1.5534 25350TIP3 H232625 4.985 11.503 12.540 -0.8950 0.4480 1.5410 25351TIP3 OH232626 9.672 7.623 3.224 0.1860 -0.3528 -0.0756 25351TIP3 H132627 9.598 7.592 3.276 0.2333 0.4452 0.4908 25351TIP3 H232628 9.633 7.679 3.156 0.3741 2.6330 2.0530 25352TIP3 OH232629 5.340 5.051 10.597 -0.2529 -0.0015 0.0589 25352TIP3 H132630 5.413 5.078 10.652 0.2803 -1.5448 0.1749 25352TIP3 H232631 5.282 5.002 10.655 -0.8691 0.3336 -0.2597 25353TIP3 OH232632 0.618 2.474 1.325 0.6395 -0.1627 0.4404 25353TIP3 H132633 0.625 2.558 1.279 0.6674 0.0240 0.7771 25353TIP3 H232634 0.525 2.465 1.345 0.5696 -0.4433 -0.0194 25354TIP3 OH232635 5.847 9.105 1.600 -0.2049 -0.0846 -0.1148 25354TIP3 H132636 5.933 9.126 1.562 -0.4642 -1.3918 -1.4853 25354TIP3 H232637 5.790 9.175 1.569 0.3367 0.8612 0.8976 25355TIP3 OH232638 8.802 5.539 0.013 0.0732 0.1797 -0.2197 25355TIP3 H132639 8.818 5.633 0.002 -2.1092 0.7577 1.0668 25355TIP3 H232640 8.707 5.531 0.012 0.2126 -1.9714 0.1931 25356TIP3 OH232641 5.184 1.244 2.022 -0.5026 -0.1277 -0.1830 25356TIP3 H132642 5.238 1.183 2.073 -1.2435 0.8158 1.8607 25356TIP3 H232643 5.246 1.293 1.969 0.2764 -1.3599 -0.4535 25357TIP3 OH232644 10.402 7.970 0.233 -0.2216 0.0926 -0.2142 25357TIP3 H132645 10.444 7.912 0.297 -1.4470 -1.5951 -0.8566 25357TIP3 H232646 10.454 7.959 0.154 0.5633 1.2353 0.1239 25358TIP3 OH232647 8.318 1.866 3.341 0.1843 -0.3734 -0.4152 25358TIP3 H132648 8.341 1.907 3.257 -0.0210 -2.0521 -1.3443 25358TIP3 H232649 8.245 1.917 3.374 -0.1662 -0.0782 -1.6042 25359TIP3 OH232650 0.655 1.022 1.285 0.4674 0.3329 0.2501 25359TIP3 H132651 0.637 0.940 1.239 -1.9553 2.3124 -2.7161 25359TIP3 H232652 0.679 1.083 1.215 0.1547 2.6451 2.0704 25360TIP3 OH232653 6.236 0.482 10.107 0.6680 0.2800 0.5329 25360TIP3 H132654 6.281 0.565 10.091 0.4628 0.5816 1.4422 25360TIP3 H232655 6.303 0.425 10.144 0.9125 -0.1087 -0.4827 25361TIP3 OH232656 9.672 5.307 2.792 0.4183 0.2423 0.0469 25361TIP3 H132657 9.643 5.363 2.864 0.3766 0.3184 -0.0291 25361TIP3 H232658 9.725 5.239 2.834 -1.7135 -1.2441 0.4820 25362TIP3 OH232659 2.313 1.900 11.206 0.0064 -0.2941 0.3194 25362TIP3 H132660 2.304 1.984 11.163 1.9988 -0.3079 -0.2591 25362TIP3 H232661 2.390 1.860 11.165 -2.7775 -3.9865 -2.0050 25363TIP3 OH232662 2.280 9.121 12.518 0.0832 -0.0224 -0.1318 25363TIP3 H132663 2.225 9.127 12.596 0.2979 1.2175 -0.0682 25363TIP3 H232664 2.289 9.026 12.503 -0.7318 -0.2608 0.7898 25364TIP3 OH232665 7.010 0.355 13.521 0.7338 0.5100 -0.3389 25364TIP3 H132666 6.978 0.301 13.449 1.4152 -1.6037 0.8533 25364TIP3 H232667 6.939 0.353 13.586 1.4689 -0.5015 0.4599 25365TIP3 OH232668 9.227 6.712 4.661 0.2792 -0.2451 0.1476 25365TIP3 H132669 9.227 6.621 4.689 0.8760 -0.3846 -0.2775 25365TIP3 H232670 9.295 6.716 4.593 1.4842 0.8812 1.3517 25366TIP3 OH232671 8.624 0.808 11.539 -0.3459 -0.4127 -0.1803 25366TIP3 H132672 8.565 0.883 11.541 -1.5502 -1.3399 0.3166 25366TIP3 H232673 8.648 0.798 11.446 -2.0597 -0.8176 -0.6086 25367TIP3 OH232674 9.035 0.678 4.129 -0.0294 0.2806 0.3619 25367TIP3 H132675 8.975 0.646 4.062 0.4205 0.1763 0.0067 25367TIP3 H232676 8.984 0.675 4.210 -0.3713 -0.2035 0.1349 25368TIP3 OH232677 6.283 0.700 3.661 0.5135 -0.0726 -0.2958 25368TIP3 H132678 6.309 0.745 3.581 -1.7313 -0.0899 -1.1317 25368TIP3 H232679 6.187 0.702 3.658 0.3782 -1.5815 1.5475 25369TIP3 OH232680 4.055 5.622 2.085 -0.2880 -0.1863 -0.2932 25369TIP3 H132681 4.108 5.554 2.127 -0.2088 -1.1770 -1.8851 25369TIP3 H232682 3.965 5.599 2.107 -0.1785 0.1559 0.5241 25370TIP3 OH232683 4.233 6.109 5.053 0.5736 0.5340 -0.8889 25370TIP3 H132684 4.239 6.026 5.102 1.9876 -0.1426 -2.1251 25370TIP3 H232685 4.270 6.174 5.113 -0.3722 0.2631 0.0220 25371TIP3 OH232686 2.869 9.404 4.551 0.0988 -0.2864 0.2844 25371TIP3 H132687 2.916 9.475 4.596 2.5081 -2.1291 0.9299 25371TIP3 H232688 2.925 9.383 4.476 -0.5886 -1.4223 0.0710 25372TIP3 OH232689 10.306 7.289 1.207 -0.0404 0.1276 -0.1040 25372TIP3 H132690 10.249 7.295 1.283 -1.6504 -1.4718 -1.1051 25372TIP3 H232691 10.248 7.301 1.132 1.1831 -0.1160 -1.1349 25373TIP3 OH232692 0.013 1.948 4.262 -0.6159 -0.0756 -0.6867 25373TIP3 H132693 0.052 2.029 4.296 -3.3858 1.1001 -0.0413 25373TIP3 H232694 0.020 1.957 4.167 0.7955 -0.0267 -0.6078 25374TIP3 OH232695 7.588 0.956 0.651 0.4409 -0.1436 -0.0831 25374TIP3 H132696 7.627 0.944 0.564 0.9759 -1.0028 0.2604 25374TIP3 H232697 7.496 0.976 0.633 0.7690 0.7327 -0.8751 25375TIP3 OH232698 3.938 2.091 2.175 0.1378 -0.1565 0.4371 25375TIP3 H132699 3.999 2.023 2.145 -1.4454 -1.5750 0.2265 25375TIP3 H232700 3.937 2.155 2.104 0.5713 -0.6725 -0.0517 25376TIP3 OH232701 10.317 3.835 11.889 -0.2339 0.2429 0.2014 25376TIP3 H132702 10.278 3.910 11.844 -2.0100 0.6861 2.2628 25376TIP3 H232703 10.365 3.874 11.962 -0.2819 -0.5630 0.6791 25377TIP3 OH232704 11.532 5.572 12.314 0.8491 0.6006 -0.6019 25377TIP3 H132705 11.488 5.609 12.237 -1.4015 -2.4943 -0.9912 25377TIP3 H232706 11.584 5.499 12.279 2.2263 1.0039 0.5109 25378TIP3 OH232707 2.214 7.822 11.676 0.2331 0.0736 -0.0533 25378TIP3 H132708 2.169 7.906 11.671 0.4144 0.2892 1.4115 25378TIP3 H232709 2.306 7.846 11.689 0.1682 -0.3376 1.2083 25379TIP3 OH232710 6.217 10.436 4.501 -0.0050 0.0332 -0.1777 25379TIP3 H132711 6.294 10.487 4.526 -0.2992 1.6374 -2.2257 25379TIP3 H232712 6.185 10.398 4.583 2.6169 -0.2243 0.8061 25380TIP3 OH232713 10.813 0.377 2.528 -0.1017 0.4797 0.3508 25380TIP3 H132714 10.719 0.386 2.542 -0.2512 2.0194 -1.3028 25380TIP3 H232715 10.826 0.401 2.436 1.7410 -1.1065 0.1195 25381TIP3 OH232716 7.848 9.554 9.675 -0.1288 0.1683 0.3405 25381TIP3 H132717 7.836 9.537 9.768 1.7372 -0.7297 0.4589 25381TIP3 H232718 7.915 9.622 9.672 0.4955 -0.4573 -0.3379 25382TIP3 OH232719 8.648 9.327 9.214 0.5111 -0.5300 -0.4171 25382TIP3 H132720 8.622 9.339 9.305 1.7971 0.0314 -0.1034 25382TIP3 H232721 8.681 9.413 9.187 0.1389 -0.6849 -1.4271 25383TIP3 OH232722 9.734 10.656 2.284 0.1882 -0.8427 -0.3896 25383TIP3 H132723 9.675 10.698 2.221 0.5425 1.2783 0.5946 25383TIP3 H232724 9.679 10.590 2.328 -1.3186 0.6483 0.0731 25384TIP3 OH232725 8.337 0.308 12.465 0.7202 0.0282 -0.3356 25384TIP3 H132726 8.367 0.296 12.555 2.3784 1.1750 -0.6874 25384TIP3 H232727 8.260 0.365 12.473 0.6324 -0.1719 0.3718 25385TIP3 OH232728 2.578 6.105 11.581 0.0559 -0.0966 -0.3215 25385TIP3 H132729 2.568 6.185 11.633 0.1213 -1.6208 2.2192 25385TIP3 H232730 2.490 6.085 11.550 0.1676 1.3409 -1.6957 25386TIP3 OH232731 2.818 2.419 13.176 0.4182 0.7639 0.5099 25386TIP3 H132732 2.902 2.448 13.142 0.6242 -0.3953 -0.0223 25386TIP3 H232733 2.777 2.372 13.103 0.6096 -1.2757 1.6451 25387TIP3 OH232734 1.647 9.363 12.917 0.6043 0.2699 -0.2232 25387TIP3 H132735 1.564 9.393 12.879 -0.0612 -3.0317 -1.7437 25387TIP3 H232736 1.625 9.337 13.006 -0.2179 -1.1354 -0.8015 25388TIP3 OH232737 0.188 11.609 3.739 -0.2222 0.1153 0.0599 25388TIP3 H132738 0.164 11.566 3.657 -0.0861 -0.3780 0.2739 25388TIP3 H232739 0.163 11.546 3.807 0.0272 0.3569 0.3778 25389TIP3 OH232740 10.200 8.716 0.103 0.0833 0.1825 -0.5802 25389TIP3 H132741 10.287 8.728 0.139 0.0540 -1.8125 0.3032 25389TIP3 H232742 10.164 8.804 0.096 1.6057 0.9239 0.4450 25390TIP3 OH232743 3.178 6.674 13.204 0.8302 0.2396 0.1497 25390TIP3 H132744 3.271 6.673 13.226 0.5959 -0.2269 1.2071 25390TIP3 H232745 3.155 6.581 13.193 0.4462 0.3394 0.1002 25391TIP3 OH232746 3.949 5.283 3.314 -0.3343 -0.1848 0.0840 25391TIP3 H132747 3.980 5.206 3.362 -1.1535 -0.0540 0.8477 25391TIP3 H232748 3.897 5.247 3.242 -0.0428 -0.3605 -0.0404 25392TIP3 OH232749 2.157 1.813 11.522 -0.0310 0.1466 -0.5184 25392TIP3 H132750 2.221 1.795 11.591 -0.7731 0.6310 0.3207 25392TIP3 H232751 2.188 1.762 11.447 0.7269 -0.5007 0.2061 25393TIP3 OH232752 2.625 7.038 11.448 0.2603 -0.1239 -0.1065 25393TIP3 H132753 2.647 7.060 11.358 1.7783 -1.4291 -0.0999 25393TIP3 H232754 2.667 7.107 11.500 -2.2522 1.7897 -0.3816 25394TIP3 OH232755 7.828 5.222 0.128 -0.1306 0.5106 0.0905 25394TIP3 H132756 7.856 5.203 0.038 -0.2223 1.6508 -0.1936 25394TIP3 H232757 7.841 5.316 0.137 0.6139 0.2835 1.5430 25395TIP3 OH232758 8.523 0.609 9.908 -0.6209 -0.1105 -0.2544 25395TIP3 H132759 8.444 0.559 9.932 -0.1426 -0.9178 -0.3207 25395TIP3 H232760 8.532 0.674 9.978 -0.5547 -0.9332 0.5255 25396TIP3 OH232761 4.944 10.143 1.884 -0.1738 -0.2939 0.4447 25396TIP3 H132762 4.989 10.130 1.968 -0.6691 0.4995 0.8430 25396TIP3 H232763 4.990 10.086 1.823 2.3782 1.5979 0.4694 25397TIP3 OH232764 7.006 1.463 9.916 0.4375 -0.6924 0.2850 25397TIP3 H132765 6.935 1.424 9.865 0.8901 -0.8811 -0.2010 25397TIP3 H232766 7.036 1.537 9.864 0.2707 -0.3109 0.7237 25398TIP3 OH232767 10.498 7.117 1.322 -0.1160 -0.6588 -0.2416 25398TIP3 H132768 10.493 7.133 1.416 0.8484 0.1649 -0.3134 25398TIP3 H232769 10.426 7.168 1.285 1.2190 1.3479 -0.1962 25399TIP3 OH232770 6.923 6.131 3.187 -0.1936 0.3873 -0.1712 25399TIP3 H132771 6.874 6.211 3.204 -0.1997 0.2261 0.5931 25399TIP3 H232772 6.923 6.084 3.270 0.4915 -0.0354 -0.3981 25400TIP3 OH232773 2.320 3.683 13.203 -0.0717 -0.0822 0.1167 25400TIP3 H132774 2.342 3.775 13.193 -0.1735 -0.1300 -0.5995 25400TIP3 H232775 2.280 3.658 13.120 -1.7838 -0.2940 0.9728 25401TIP3 OH232776 3.132 3.345 8.780 0.4919 0.3456 -0.1784 25401TIP3 H132777 3.052 3.385 8.746 -1.4820 -1.5582 1.8247 25401TIP3 H232778 3.193 3.418 8.790 -1.6094 2.2239 -0.1548 25402TIP3 OH232779 4.683 4.158 0.290 0.3917 0.7350 -0.1887 25402TIP3 H132780 4.637 4.168 0.207 -0.3036 -0.7319 0.0039 25402TIP3 H232781 4.695 4.064 0.301 1.2849 0.9496 0.9484 25403TIP3 OH232782 7.130 10.677 2.024 -0.6210 0.1589 0.5337 25403TIP3 H132783 7.041 10.643 2.031 -0.5584 -0.0919 0.1371 25403TIP3 H232784 7.164 10.638 1.943 -0.2242 0.4178 0.5755 25404TIP3 OH232785 4.977 8.852 4.678 0.3675 0.1397 0.3881 25404TIP3 H132786 4.921 8.819 4.748 -0.4005 -0.6956 -0.5769 25404TIP3 H232787 4.916 8.872 4.607 1.1448 0.7949 -0.1012 25405TIP3 OH232788 3.997 2.611 10.191 0.0504 0.2511 -0.1145 25405TIP3 H132789 4.015 2.588 10.283 0.7549 -0.3325 -0.3889 25405TIP3 H232790 3.956 2.697 10.196 -0.9819 -0.2757 0.8179 25406TIP3 OH232791 10.332 1.676 2.508 0.0926 -0.0495 0.6499 25406TIP3 H132792 10.350 1.758 2.461 1.2956 -0.3179 0.5945 25406TIP3 H232793 10.321 1.611 2.439 -0.6254 0.0205 0.6984 25407TIP3 OH232794 8.621 3.373 11.636 0.2656 -0.6968 -0.1124 25407TIP3 H132795 8.664 3.443 11.684 -1.1356 0.3130 -0.2570 25407TIP3 H232796 8.554 3.339 11.696 -2.4753 1.5264 -1.6495 25408TIP3 OH232797 1.812 6.516 13.250 -0.2350 0.1386 0.3662 25408TIP3 H132798 1.893 6.559 13.278 -0.6362 2.5052 -1.7255 25408TIP3 H232799 1.754 6.521 13.327 0.5507 1.3093 0.9150 25409TIP3 OH232800 5.026 8.584 0.603 -0.3473 -0.4385 -0.4786 25409TIP3 H132801 4.946 8.546 0.640 -0.5755 0.9894 0.6073 25409TIP3 H232802 5.012 8.584 0.508 -1.3064 -0.9100 -0.3438 25410TIP3 OH232803 6.523 7.407 2.737 -0.1013 0.5554 -0.3910 25410TIP3 H132804 6.447 7.354 2.714 0.7564 -0.7360 -0.3348 25410TIP3 H232805 6.577 7.350 2.791 1.3732 1.1190 -1.2212 25411TIP3 OH232806 9.033 9.009 13.051 -0.3947 0.0699 -0.7793 25411TIP3 H132807 9.007 8.980 13.139 -1.1014 0.0223 -0.9917 25411TIP3 H232808 9.083 8.936 13.015 0.6819 0.4533 -0.0812 25412TIP3 OH232809 9.732 8.842 2.510 -0.2860 0.3019 -0.0933 25412TIP3 H132810 9.639 8.856 2.493 -0.6611 -0.7985 0.8643 25412TIP3 H232811 9.770 8.823 2.424 -1.2304 -0.6517 -0.3153 25413TIP3 OH232812 6.353 2.828 11.218 -0.9572 -0.2984 -0.5178 25413TIP3 H132813 6.282 2.879 11.180 -1.2398 -0.7136 -0.5476 25413TIP3 H232814 6.310 2.758 11.267 -0.6229 0.6327 1.1834 25414TIP3 OH232815 0.791 0.712 4.099 0.4598 0.3566 0.0372 25414TIP3 H132816 0.764 0.781 4.039 1.3223 0.0697 -0.7071 25414TIP3 H232817 0.825 0.758 4.175 1.1341 0.7730 -0.4966 25415TIP3 OH232818 5.912 5.254 2.920 -0.0729 0.1308 0.3730 25415TIP3 H132819 5.825 5.282 2.892 -0.0507 -0.8802 -0.8157 25415TIP3 H232820 5.968 5.273 2.845 0.1421 -1.9701 -0.0769 25416TIP3 OH232821 2.133 4.903 9.924 0.4355 -0.3879 -0.3812 25416TIP3 H132822 2.101 4.964 9.859 -0.7388 -0.8567 -0.2600 25416TIP3 H232823 2.219 4.938 9.950 -0.3738 1.4262 -0.0168 25417TIP3 OH232824 2.095 0.079 1.269 0.1817 0.3450 0.3818 25417TIP3 H132825 2.083 0.055 1.361 1.5193 0.0350 0.4922 25417TIP3 H232826 2.090 0.174 1.268 -1.8101 0.2863 0.4512 25418TIP3 OH232827 8.419 3.969 9.042 0.2384 -0.0617 0.4555 25418TIP3 H132828 8.438 4.040 9.103 3.3188 0.1827 -0.6055 25418TIP3 H232829 8.444 3.890 9.088 -1.6319 -0.3702 1.0297 25419TIP3 OH232830 3.567 11.447 3.270 0.3699 -0.3082 0.3531 25419TIP3 H132831 3.607 11.457 3.356 -0.7548 0.6431 0.7940 25419TIP3 H232832 3.572 11.534 3.231 -1.8638 0.0545 0.7278 25420TIP3 OH232833 11.205 4.878 11.401 -0.6357 -0.0751 -0.1392 25420TIP3 H132834 11.194 4.783 11.407 0.0421 -0.2377 -1.2882 25420TIP3 H232835 11.262 4.892 11.325 -1.3383 1.2916 -0.4596 25421TIP3 OH232836 2.273 10.766 3.550 -0.3974 0.4644 0.5531 25421TIP3 H132837 2.255 10.860 3.553 -1.6164 0.2687 -0.0245 25421TIP3 H232838 2.202 10.729 3.497 0.9777 -0.5702 -0.6648 25422TIP3 OH232839 3.096 10.897 11.688 -0.9622 -0.3462 0.4666 25422TIP3 H132840 3.182 10.857 11.673 -0.8639 0.2734 -0.7213 25422TIP3 H232841 3.057 10.844 11.758 -0.5621 -2.1067 -0.5811 25423TIP3 OH232842 9.728 5.781 1.246 -0.5461 0.8225 0.1171 25423TIP3 H132843 9.639 5.761 1.217 -0.8748 1.3750 0.7195 25423TIP3 H232844 9.776 5.700 1.232 -1.0141 0.6752 -0.7083 25424TIP3 OH232845 8.823 5.339 8.897 0.2456 -0.0504 0.0675 25424TIP3 H132846 8.798 5.421 8.855 2.5406 0.5101 -0.3571 25424TIP3 H232847 8.761 5.329 8.969 -0.9991 1.2766 -0.7644 25425TIP3 OH232848 9.821 11.137 12.114 -0.1582 -0.4460 -0.0573 25425TIP3 H132849 9.766 11.117 12.038 -1.8731 1.3744 0.6068 25425TIP3 H232850 9.817 11.057 12.167 -2.6216 -0.2693 0.1689 25426TIP3 OH232851 4.551 7.730 12.749 0.0025 0.1348 0.0611 25426TIP3 H132852 4.646 7.729 12.738 0.0538 0.6005 0.4328 25426TIP3 H232853 4.523 7.814 12.711 -0.2232 0.1296 0.2114 25427TIP3 OH232854 7.875 11.259 13.348 0.7616 -0.1852 -0.3723 25427TIP3 H132855 7.944 11.278 13.285 0.0492 0.0144 -1.1225 25427TIP3 H232856 7.817 11.335 13.345 -0.8970 -1.3939 -1.7319 25428TIP3 OH232857 8.275 6.649 0.317 -0.8104 -0.7306 0.7441 25428TIP3 H132858 8.320 6.587 0.374 0.3151 0.0296 0.7176 25428TIP3 H232859 8.183 6.625 0.323 -0.5122 -1.7364 1.5424 25429TIP3 OH232860 5.704 9.932 3.379 0.6083 -0.2290 0.2691 25429TIP3 H132861 5.740 9.867 3.439 0.8508 0.2642 0.6649 25429TIP3 H232862 5.701 9.887 3.294 0.5040 -0.8465 0.5919 25430TIP3 OH232863 2.038 10.682 1.536 0.5148 -0.0213 0.5531 25430TIP3 H132864 1.974 10.639 1.592 -0.7436 1.7509 0.5561 25430TIP3 H232865 2.094 10.611 1.505 -0.2549 -1.3598 2.0968 25431TIP3 OH232866 2.319 1.433 2.775 0.2970 -0.1254 0.1096 25431TIP3 H132867 2.335 1.345 2.740 -0.1003 -1.0341 2.0551 25431TIP3 H232868 2.357 1.492 2.710 0.4555 -1.7204 -1.3195 25432TIP3 OH232869 7.551 7.795 11.667 -0.0485 -0.4750 0.1096 25432TIP3 H132870 7.548 7.764 11.758 -1.2735 -0.4749 0.0905 25432TIP3 H232871 7.512 7.724 11.616 0.2742 -0.3145 -0.3622 25433TIP3 OH232872 0.942 1.072 1.020 -0.0526 0.5652 0.3348 25433TIP3 H132873 0.983 1.157 1.012 -1.9684 1.6604 1.3944 25433TIP3 H232874 0.961 1.044 1.109 -0.3420 0.3880 0.3426 25434TIP3 OH232875 8.830 8.269 3.005 -0.5682 -0.3900 0.0290 25434TIP3 H132876 8.820 8.174 3.006 1.5096 -0.6677 0.0661 25434TIP3 H232877 8.788 8.296 2.924 -1.9014 -1.2207 0.4112 25435TIP3 OH232878 7.005 7.567 1.139 0.2800 1.2071 -0.5670 25435TIP3 H132879 7.094 7.583 1.107 0.0794 0.1816 -1.7203 25435TIP3 H232880 7.014 7.569 1.234 1.4138 1.7364 -0.6629 25436TIP3 OH232881 6.034 5.692 10.863 -0.4063 0.1980 -0.2769 25436TIP3 H132882 6.005 5.782 10.876 -1.2728 0.0431 -1.0415 25436TIP3 H232883 5.966 5.638 10.902 -1.7944 -0.1960 -2.9582 25437TIP3 OH232884 11.102 1.337 9.767 0.4003 -0.3379 0.5288 25437TIP3 H132885 11.193 1.353 9.745 0.6205 -2.6286 -0.5028 25437TIP3 H232886 11.068 1.423 9.795 2.2941 0.9995 -1.0339 25438TIP3 OH232887 10.342 7.190 11.192 0.6268 1.0794 -0.5175 25438TIP3 H132888 10.364 7.232 11.276 0.3650 1.0119 -0.4127 25438TIP3 H232889 10.410 7.124 11.180 -0.5998 -0.5138 0.8028 25439TIP3 OH232890 8.517 0.973 12.585 0.2326 -0.4417 -0.4235 25439TIP3 H132891 8.451 0.919 12.542 -1.6588 0.0329 1.7476 25439TIP3 H232892 8.563 0.913 12.644 -1.5741 0.0950 1.6570 25440TIP3 OH232893 6.448 5.908 2.494 -0.2708 -0.0242 0.0512 25440TIP3 H132894 6.486 5.822 2.471 0.7377 0.3120 0.4062 25440TIP3 H232895 6.469 5.964 2.419 0.8683 0.4335 0.6930 25441TIP3 OH232896 11.473 8.580 9.274 -0.2306 0.5345 -0.4603 25441TIP3 H132897 11.404 8.529 9.233 -0.0405 -2.6038 2.7026 25441TIP3 H232898 11.426 8.645 9.327 -0.6185 0.6396 -0.9234 25442TIP3 OH232899 4.422 0.609 13.290 -0.2678 -0.0544 0.4338 25442TIP3 H132900 4.496 0.591 13.231 0.8966 0.1748 1.7860 25442TIP3 H232901 4.401 0.523 13.327 -0.6322 -0.1022 0.1240 25443TIP3 OH232902 4.702 7.812 10.361 0.2234 -0.4927 -0.4332 25443TIP3 H132903 4.790 7.775 10.369 -0.3828 -3.0532 -3.4881 25443TIP3 H232904 4.707 7.867 10.283 -0.8201 -0.5338 -0.5376 25444TIP3 OH232905 8.021 2.651 1.261 0.2558 -0.2290 -0.6841 25444TIP3 H132906 7.995 2.561 1.240 1.7291 -0.3526 -2.1765 25444TIP3 H232907 7.986 2.704 1.189 0.0576 0.2915 -0.2152 25445TIP3 OH232908 0.142 8.987 1.081 0.1206 0.1954 0.3307 25445TIP3 H132909 0.225 8.990 1.129 1.2036 1.2357 -1.5267 25445TIP3 H232910 0.094 9.065 1.110 0.6008 0.6080 0.0134 25446TIP3 OH232911 2.817 7.909 10.687 -0.0398 0.7335 0.1785 25446TIP3 H132912 2.744 7.866 10.732 -0.3015 0.1645 -0.7592 25446TIP3 H232913 2.861 7.960 10.755 -0.2235 -0.3644 1.1439 25447TIP3 OH232914 8.765 11.280 4.917 -0.0860 0.0968 -0.2508 25447TIP3 H132915 8.855 11.261 4.892 -0.2174 -1.2417 0.2392 25447TIP3 H232916 8.712 11.225 4.860 -0.5039 -0.6373 0.8262 25448TIP3 OH232917 8.225 11.119 4.033 -0.1228 -0.0247 0.5981 25448TIP3 H132918 8.140 11.127 3.989 1.1985 2.7342 -1.7714 25448TIP3 H232919 8.285 11.089 3.964 1.5647 2.0428 1.0868 25449TIP3 OH232920 1.160 9.931 3.131 0.2498 0.2919 0.4611 25449TIP3 H132921 1.178 9.894 3.044 0.9687 1.4264 0.1074 25449TIP3 H232922 1.132 10.020 3.113 -1.8408 -0.1443 1.2749 25450TIP3 OH232923 7.693 9.911 3.843 0.4492 -0.4030 0.4921 25450TIP3 H132924 7.688 9.902 3.748 -0.3621 2.9755 0.0923 25450TIP3 H232925 7.612 9.871 3.876 -1.3410 1.9912 -0.7018 25451TIP3 OH232926 3.047 2.471 8.470 -0.5808 -0.6004 -0.1408 25451TIP3 H132927 2.962 2.428 8.478 -0.7168 -0.2918 0.1018 25451TIP3 H232928 3.026 2.564 8.466 -0.2267 -0.4878 0.4713 25452TIP3 OH232929 9.231 8.360 1.081 -0.5240 -0.1812 1.2012 25452TIP3 H132930 9.274 8.427 1.028 -0.2420 -1.3014 -0.0488 25452TIP3 H232931 9.176 8.409 1.142 -0.8883 1.1748 -0.1526 25453TIP3 OH232932 9.386 9.985 11.603 0.5367 -0.2347 0.5193 25453TIP3 H132933 9.457 9.948 11.656 1.0945 -1.0674 -0.7680 25453TIP3 H232934 9.333 9.909 11.579 0.4086 0.0979 -0.2673 25454TIP3 OH232935 6.145 1.467 13.583 0.6630 0.1186 0.1382 25454TIP3 H132936 6.218 1.448 13.524 1.1789 2.0970 0.0699 25454TIP3 H232937 6.186 1.508 13.659 -0.3424 0.8904 0.2726 25455TIP3 OH232938 2.940 5.834 2.028 0.4867 0.4391 -0.5292 25455TIP3 H132939 2.979 5.917 2.057 -0.4085 0.2851 1.2209 25455TIP3 H232940 3.014 5.785 1.991 1.0545 1.9500 -1.4794 25456TIP3 OH232941 8.631 4.137 5.055 0.2993 -0.2616 0.2432 25456TIP3 H132942 8.639 4.083 5.134 -1.4400 -1.2195 -0.1887 25456TIP3 H232943 8.604 4.077 4.986 -0.9198 0.9975 -0.4394 25457TIP3 OH232944 3.680 0.739 2.019 -0.6135 -0.5415 0.5714 25457TIP3 H132945 3.602 0.795 2.022 -1.1012 -1.0389 -1.2210 25457TIP3 H232946 3.749 0.791 2.058 -1.1950 1.0998 -0.4949 25458TIP3 OH232947 7.856 1.939 13.029 -0.1274 0.0649 -0.3170 25458TIP3 H132948 7.814 1.908 13.109 -0.0881 -0.7212 -0.5954 25458TIP3 H232949 7.918 1.870 13.006 1.4113 1.2526 0.1342 25459TIP3 OH232950 2.690 11.144 10.519 0.3731 -0.0571 0.3823 25459TIP3 H132951 2.622 11.169 10.581 0.3418 0.7778 0.0163 25459TIP3 H232952 2.754 11.096 10.572 -0.3973 -0.6895 0.7626 25460TIP3 OH232953 6.530 10.039 2.081 0.6181 -0.1913 0.0752 25460TIP3 H132954 6.598 9.976 2.105 -0.1939 -0.6407 1.2897 25460TIP3 H232955 6.449 9.989 2.085 0.1462 0.4689 -0.8457 25461TIP3 OH232956 7.106 10.575 2.611 -0.7667 -0.3592 0.1808 25461TIP3 H132957 7.124 10.616 2.526 0.2249 -2.5706 -0.7549 25461TIP3 H232958 7.037 10.629 2.650 -0.6377 1.2194 -1.6353 25462TIP3 OH232959 5.647 2.996 10.231 -0.1508 0.3708 -0.4704 25462TIP3 H132960 5.724 2.941 10.215 0.3484 0.8885 0.0733 25462TIP3 H232961 5.593 2.946 10.292 0.2588 0.4393 -0.0459 25463TIP3 OH232962 6.320 11.504 11.288 -0.0772 0.1851 -0.1020 25463TIP3 H132963 6.326 11.532 11.196 0.1507 2.4368 0.5347 25463TIP3 H232964 6.325 11.409 11.284 -0.5266 0.1817 -2.4621 25464TIP3 OH232965 8.162 9.707 0.264 0.0060 0.0899 0.2859 25464TIP3 H132966 8.075 9.713 0.304 -0.2575 0.5289 -0.3357 25464TIP3 H232967 8.154 9.638 0.199 0.1667 0.0280 0.3305 25465TIP3 OH232968 9.685 10.513 8.685 -1.2975 -0.2176 0.0689 25465TIP3 H132969 9.747 10.505 8.612 -1.3394 1.6813 -0.2148 25465TIP3 H232970 9.654 10.424 8.700 2.1492 -1.4552 0.7941 25466TIP3 OH232971 8.086 10.724 2.011 0.2148 -0.3818 0.7837 25466TIP3 H132972 8.020 10.655 2.006 0.5178 -0.6208 -0.2949 25466TIP3 H232973 8.042 10.803 1.980 0.7342 -0.8093 -1.2201 25467TIP3 OH232974 9.073 10.297 1.758 0.1638 -0.0555 -0.6546 25467TIP3 H132975 8.990 10.339 1.780 0.5208 0.1599 0.3001 25467TIP3 H232976 9.139 10.363 1.779 0.5547 0.0659 -2.1140 25468TIP3 OH232977 8.158 10.567 11.670 0.0677 -0.3899 0.4797 25468TIP3 H132978 8.121 10.482 11.649 -0.8936 0.6458 -2.7258 25468TIP3 H232979 8.252 10.557 11.653 -0.0087 -0.8658 0.3370 25469TIP3 OH232980 5.926 8.306 0.556 0.1980 -0.0506 -0.0326 25469TIP3 H132981 5.866 8.234 0.535 -0.2460 -0.4492 2.3722 25469TIP3 H232982 5.870 8.384 0.558 0.4851 0.2303 -1.5203 25470TIP3 OH232983 7.504 9.655 12.703 0.2386 0.6867 -0.4419 25470TIP3 H132984 7.594 9.662 12.672 0.9542 -0.7022 1.1557 25470TIP3 H232985 7.479 9.745 12.723 1.1611 1.1217 -1.1776 25471TIP3 OH232986 2.559 9.582 12.108 0.1215 -0.3430 -0.2789 25471TIP3 H132987 2.601 9.522 12.169 -0.1916 -0.6894 -0.4011 25471TIP3 H232988 2.575 9.669 12.145 -0.9657 -0.6032 0.8541 25472TIP3 OH232989 0.550 3.790 2.149 -0.2360 0.1161 -0.1376 25472TIP3 H132990 0.481 3.724 2.158 -0.9715 0.9285 0.4041 25472TIP3 H232991 0.632 3.741 2.154 -0.7540 -0.6523 1.2992 25473TIP3 OH232992 0.683 3.085 11.925 0.5096 0.3486 -0.2994 25473TIP3 H132993 0.761 3.058 11.973 0.0378 -1.2069 -0.3524 25473TIP3 H232994 0.716 3.127 11.846 1.3157 -1.4110 -0.9370 25474TIP3 OH232995 11.322 1.091 1.030 -0.0764 0.5675 -0.3297 25474TIP3 H132996 11.280 1.077 1.115 0.8558 -0.7801 -0.0654 25474TIP3 H232997 11.357 1.006 1.005 0.0640 1.0358 -1.8712 25475TIP3 OH232998 6.696 11.273 9.928 -0.9308 -0.5202 -0.0363 25475TIP3 H132999 6.689 11.239 10.017 1.3694 -0.0529 0.3869 25475TIP3 H233000 6.743 11.206 9.879 0.6949 0.5651 -0.0344 25476TIP3 OH233001 5.492 4.167 1.532 0.2229 0.4705 -0.0609 25476TIP3 H133002 5.571 4.139 1.578 -0.5875 -1.3806 0.2953 25476TIP3 H233003 5.524 4.225 1.463 1.7033 1.2361 1.2027 25477TIP3 OH233004 2.207 11.141 12.930 0.9369 0.0465 0.2547 25477TIP3 H133005 2.302 11.155 12.937 1.3323 -0.4894 -2.6845 25477TIP3 H233006 2.195 11.049 12.956 1.1506 0.2020 0.9317 25478TIP3 OH233007 5.226 7.822 10.260 0.0418 0.1214 -0.2665 25478TIP3 H133008 5.254 7.860 10.344 -2.6402 1.3893 0.1734 25478TIP3 H233009 5.294 7.758 10.239 1.4946 0.6984 2.2048 25479TIP3 OH233010 0.353 10.145 11.892 0.0210 -0.3243 0.0799 25479TIP3 H133011 0.394 10.079 11.836 0.9629 -0.2683 0.6861 25479TIP3 H233012 0.341 10.221 11.836 0.2764 -0.5181 -0.2334 25480TIP3 OH233013 10.178 8.667 12.954 0.1759 -0.1565 0.0188 25480TIP3 H133014 10.118 8.598 12.925 -0.2857 0.6948 -1.1468 25480TIP3 H233015 10.135 8.749 12.928 1.3861 0.5154 0.0477 25481TIP3 OH233016 1.081 3.264 4.332 0.3233 -0.2189 0.4649 25481TIP3 H133017 1.032 3.330 4.381 -0.3563 0.0947 -0.5975 25481TIP3 H233018 1.060 3.181 4.375 0.3354 0.1348 1.1532 25482TIP3 OH233019 10.830 11.199 4.386 -0.1300 0.2553 0.1271 25482TIP3 H133020 10.883 11.267 4.428 -0.3416 0.2179 0.4623 25482TIP3 H233021 10.766 11.174 4.453 1.1021 -1.5951 0.6633 25483TIP3 OH233022 7.497 6.736 9.678 -0.1456 0.2512 -0.1676 25483TIP3 H133023 7.411 6.695 9.675 0.2232 -0.5149 -1.0444 25483TIP3 H233024 7.533 6.722 9.590 1.3346 -0.5074 0.5178 25484TIP3 OH233025 8.307 1.641 3.693 -0.1120 0.1594 -0.2112 25484TIP3 H133026 8.270 1.729 3.686 -0.6991 -0.2011 -2.5886 25484TIP3 H233027 8.401 1.654 3.679 0.1822 0.6421 1.9385 25485TIP3 OH233028 5.063 9.960 12.381 -0.1948 -0.3501 -0.5020 25485TIP3 H133029 5.028 9.988 12.297 -0.8048 -0.1504 -0.1907 25485TIP3 H233030 5.158 9.972 12.373 -0.2085 -0.7108 -1.2891 25486TIP3 OH233031 8.809 11.353 13.499 -0.3806 0.2737 -0.0510 25486TIP3 H133032 8.815 11.440 13.460 1.1931 2.1107 3.7581 25486TIP3 H233033 8.898 11.318 13.495 -0.7259 -0.6033 -0.3400 25487TIP3 OH233034 9.974 5.432 11.716 0.1708 -0.2853 0.4115 25487TIP3 H133035 9.999 5.388 11.635 0.4813 -0.8601 0.8132 25487TIP3 H233036 9.899 5.487 11.692 -0.3322 -1.1583 -0.0586 25488TIP3 OH233037 8.980 10.606 8.768 -0.2603 0.0336 -0.1076 25488TIP3 H133038 8.991 10.645 8.854 -0.8247 -0.5472 0.2304 25488TIP3 H233039 8.950 10.678 8.712 1.2887 0.7066 -0.1280 25489TIP3 OH233040 9.903 10.306 3.762 0.2500 0.2711 0.3934 25489TIP3 H133041 9.917 10.381 3.703 -0.7657 0.2598 0.1261 25489TIP3 H233042 9.991 10.284 3.793 0.8421 0.2270 -1.1865 25490TIP3 OH233043 8.805 11.335 1.367 -0.4377 -0.2220 -0.3777 25490TIP3 H133044 8.815 11.374 1.279 0.2332 -0.3426 -0.3665 25490TIP3 H233045 8.893 11.302 1.387 -0.4352 0.3551 0.6016 25491TIP3 OH233046 9.576 10.825 12.529 -0.6440 -1.1245 0.7493 25491TIP3 H133047 9.610 10.914 12.535 -0.9759 -0.5331 -3.4686 25491TIP3 H233048 9.488 10.829 12.567 -0.4232 0.1710 1.1477 25492TIP3 OH233049 7.184 10.170 2.484 0.2580 -0.2948 -0.4515 25492TIP3 H133050 7.110 10.223 2.453 0.0394 -0.0282 0.5145 25492TIP3 H233051 7.192 10.101 2.418 -0.6682 -0.1630 -0.7257 25493TIP3 OH233052 1.879 11.332 12.034 0.3668 -0.4962 0.1692 25493TIP3 H133053 1.891 11.410 12.089 0.9813 -0.3728 -0.1345 25493TIP3 H233054 1.876 11.259 12.096 2.4567 -0.5138 0.3107 25494TIP3 OH233055 9.538 11.475 13.147 0.2699 0.0239 0.0445 25494TIP3 H133056 9.530 11.563 13.185 -0.0867 -0.6082 1.5106 25494TIP3 H233057 9.449 11.454 13.118 -0.1095 -0.6581 1.6198 25495TIP3 OH233058 9.944 6.614 11.466 -0.1419 -0.3071 -0.6082 25495TIP3 H133059 10.040 6.607 11.466 -0.1275 -0.2854 0.3648 25495TIP3 H233060 9.927 6.704 11.437 0.2558 0.5947 1.7212 25496TIP3 OH233061 8.440 7.131 3.410 0.4148 -0.0142 0.1464 25496TIP3 H133062 8.447 7.224 3.434 0.2653 -0.3272 1.4454 25496TIP3 H233063 8.447 7.131 3.315 0.8463 1.2960 0.1565 25497TIP3 OH233064 6.923 8.400 10.493 0.2529 -0.9207 -0.1959 25497TIP3 H133065 6.917 8.454 10.414 -0.3668 -0.6621 0.0218 25497TIP3 H233066 6.978 8.451 10.552 0.5119 -0.9997 -0.3675 25498TIP3 OH233067 9.645 7.077 10.611 -0.2038 0.6314 0.0723 25498TIP3 H133068 9.607 6.990 10.628 0.1650 0.4055 -0.2337 25498TIP3 H233069 9.738 7.066 10.632 -0.3987 1.3424 1.4091 25499TIP3 OH233070 6.635 4.944 3.819 -0.6140 0.5619 -0.1976 25499TIP3 H133071 6.633 4.849 3.809 -1.6786 0.5455 -0.0341 25499TIP3 H233072 6.725 4.969 3.799 -0.4174 -0.4368 -0.6231 25500TIP3 OH233073 7.460 11.294 3.427 -0.1904 -0.2650 0.0495 25500TIP3 H133074 7.507 11.350 3.365 0.6204 2.6627 3.0295 25500TIP3 H233075 7.380 11.342 3.447 -1.3270 -2.0298 0.0209 25501TIP3 OH233076 10.107 5.022 9.771 0.0391 0.1593 -0.4648 25501TIP3 H133077 10.105 5.076 9.851 -2.6041 -1.2889 0.5698 25501TIP3 H233078 10.127 5.084 9.701 0.0733 1.9351 1.0292 25502TIP3 OH233079 8.587 0.057 4.379 0.0040 -0.0424 0.1352 25502TIP3 H133080 8.538 0.115 4.437 2.4163 -0.2003 2.5206 25502TIP3 H233081 8.554 -0.031 4.399 0.8333 -0.0982 1.3674 25503TIP3 OH233082 3.981 1.080 10.945 -0.0103 0.0321 0.3258 25503TIP3 H133083 4.026 1.024 10.882 1.0807 1.4859 -0.2325 25503TIP3 H233084 4.041 1.086 11.019 0.6337 1.6875 -0.2739 25504TIP3 OH233085 1.186 1.957 10.012 0.0091 0.2762 0.7754 25504TIP3 H133086 1.217 1.869 10.030 2.1810 0.8159 0.0362 25504TIP3 H233087 1.264 2.012 10.022 -0.7089 1.7517 -1.1672 25505TIP3 OH233088 6.567 0.701 4.505 -0.3053 -0.3492 0.2072 25505TIP3 H133089 6.481 0.714 4.543 -0.7208 -0.8970 -0.5168 25505TIP3 H233090 6.627 0.746 4.565 -1.2279 1.3343 -0.0605 25506TIP3 OH233091 0.106 10.810 1.665 0.1626 0.0619 0.5539 25506TIP3 H133092 0.102 10.802 1.760 0.8050 0.3318 0.6107 25506TIP3 H233093 0.057 10.890 1.645 1.7129 1.1325 0.8581 25507TIP3 OH233094 9.670 10.857 2.045 0.2238 -0.1540 -0.0163 25507TIP3 H133095 9.761 10.830 2.035 0.1237 -0.8928 0.9225 25507TIP3 H233096 9.619 10.782 2.011 -0.0434 0.2885 -0.6187 25508TIP3 OH233097 10.413 10.655 12.027 -0.4484 0.6091 -0.1824 25508TIP3 H133098 10.319 10.671 12.021 -0.5373 -0.1536 -1.0374 25508TIP3 H233099 10.447 10.681 11.941 0.0771 0.5585 0.0060 25509TIP3 OH233100 5.959 10.046 0.839 -0.1920 0.1589 0.5341 25509TIP3 H133101 6.052 10.023 0.839 -0.4025 -0.7437 0.3935 25509TIP3 H233102 5.942 10.080 0.927 0.1769 -0.0991 0.7061 25510TIP3 OH233103 3.997 7.326 9.507 0.4537 -0.1690 0.1275 25510TIP3 H133104 3.958 7.243 9.483 -0.8809 0.5391 -0.2302 25510TIP3 H233105 4.087 7.322 9.473 1.3943 -2.5523 2.5561 25511TIP3 OH233106 6.103 2.220 1.223 -0.7288 0.0848 0.6052 25511TIP3 H133107 6.083 2.224 1.130 0.4519 -0.3269 0.3158 25511TIP3 H233108 6.106 2.126 1.243 1.9426 0.0602 0.3602 25512TIP3 OH233109 1.684 11.183 2.700 -0.0898 0.0839 0.0429 25512TIP3 H133110 1.619 11.121 2.732 -0.6104 0.5765 -0.0452 25512TIP3 H233111 1.764 11.159 2.746 0.0501 -1.4702 -0.9156 25513TIP3 OH233112 7.074 4.025 13.374 -0.1852 0.0656 -0.1835 25513TIP3 H133113 7.056 4.067 13.458 -0.1040 1.0422 -0.6474 25513TIP3 H233114 7.169 4.016 13.371 -0.2746 -1.3141 0.4565 25514TIP3 OH233115 6.964 5.179 13.212 0.4292 0.6007 0.4541 25514TIP3 H133116 6.980 5.118 13.140 -1.8980 -0.4480 0.7285 25514TIP3 H233117 7.010 5.141 13.287 -0.7488 -0.7222 0.5460 25515TIP3 OH233118 3.737 6.932 0.602 0.1631 -0.3945 0.6084 25515TIP3 H133119 3.664 6.908 0.544 1.0183 -0.5110 -0.4399 25515TIP3 H233120 3.813 6.938 0.544 1.4380 -2.2938 1.9703 25516TIP3 OH233121 5.726 0.477 12.790 -0.0995 0.2277 0.2302 25516TIP3 H133122 5.771 0.557 12.764 0.4294 0.2982 1.3255 25516TIP3 H233123 5.770 0.449 12.870 -2.6927 0.9376 2.0386 25517TIP3 OH233124 9.934 5.213 8.754 -0.0737 -0.4546 -0.3726 25517TIP3 H133125 10.003 5.207 8.687 0.2631 0.0338 -0.0722 25517TIP3 H233126 9.861 5.164 8.716 0.5683 -1.3390 -0.5253 25518TIP3 OH233127 10.873 2.689 2.762 0.0465 -0.3413 -0.5091 25518TIP3 H133128 10.905 2.612 2.809 1.0711 1.2276 1.5309 25518TIP3 H233129 10.941 2.756 2.776 -0.8631 0.9958 -2.0908 25519TIP3 OH233130 10.709 0.007 10.257 -0.0402 0.2575 0.4573 25519TIP3 H133131 10.646 0.017 10.329 -0.3442 -0.1501 0.2537 25519TIP3 H233132 10.786 0.057 10.285 -0.1377 0.0598 1.0910 25520TIP3 OH233133 2.584 8.607 13.253 -0.0319 0.5027 0.3060 25520TIP3 H133134 2.498 8.587 13.290 1.1788 -0.9194 2.5257 25520TIP3 H233135 2.582 8.569 13.166 -1.2440 -0.5866 0.7753 25521TIP3 OH233136 1.120 8.032 1.274 0.4393 -0.1066 -0.1376 25521TIP3 H133137 1.104 8.090 1.200 -0.4129 0.6447 0.6157 25521TIP3 H233138 1.058 7.960 1.261 0.3684 -0.0308 -0.2264 25522TIP3 OH233139 4.794 9.889 10.623 0.1464 0.3349 -0.3689 25522TIP3 H133140 4.765 9.932 10.704 -0.8172 -0.5590 -0.2214 25522TIP3 H233141 4.724 9.828 10.602 0.0955 0.9875 -2.2360 25523TIP3 OH233142 7.851 9.521 3.153 0.5524 -0.0168 0.8042 25523TIP3 H133143 7.851 9.429 3.177 -1.9413 -0.1281 0.6466 25523TIP3 H233144 7.759 9.548 3.160 0.7898 1.7826 -1.6130 25524TIP3 OH233145 9.541 10.500 2.417 -0.2800 0.2465 -0.2809 25524TIP3 H133146 9.518 10.513 2.509 0.9815 0.5219 0.0065 25524TIP3 H233147 9.528 10.406 2.403 -2.1403 0.4585 -0.3195 25525TIP3 OH233148 -0.003 6.197 11.268 0.6487 -0.1164 0.2136 25525TIP3 H133149 0.030 6.114 11.232 -0.4763 -0.3308 -0.3736 25525TIP3 H233150 0.046 6.208 11.349 0.4567 -1.6440 0.5835 25526TIP3 OH233151 1.574 0.716 4.056 -0.4386 0.2942 0.4203 25526TIP3 H133152 1.651 0.773 4.050 -0.0688 -0.2833 -0.5940 25526TIP3 H233153 1.508 0.759 4.002 -0.2618 -0.0720 -0.0920 25527TIP3 OH233154 6.021 8.212 10.970 0.1342 -0.5255 0.3356 25527TIP3 H133155 6.110 8.230 11.001 0.0750 -0.4703 0.4770 25527TIP3 H233156 5.981 8.161 11.041 -0.2037 0.1343 0.6283 25528TIP3 OH233157 8.497 4.998 5.063 0.3290 0.4958 0.2972 25528TIP3 H133158 8.572 5.012 5.121 1.1379 1.1097 -0.8691 25528TIP3 H233159 8.430 5.059 5.095 0.9337 1.1673 0.2847 25529TIP3 OH233160 7.230 6.143 13.515 -0.3153 -0.5160 0.1657 25529TIP3 H133161 7.324 6.132 13.527 0.1921 2.4919 -0.3477 25529TIP3 H233162 7.194 6.138 13.604 0.8765 1.9181 0.8761 25530TIP3 OH233163 1.549 2.776 9.286 -0.4795 0.3908 0.2985 25530TIP3 H133164 1.527 2.688 9.256 2.5220 -0.5735 0.6168 25530TIP3 H233165 1.587 2.763 9.373 1.1155 1.8165 -0.1306 25531TIP3 OH233166 0.611 2.988 8.464 -0.7335 0.3372 0.3438 25531TIP3 H133167 0.556 3.002 8.541 -1.0858 0.7467 0.0162 25531TIP3 H233168 0.564 3.029 8.392 0.2578 1.1810 0.1495 25532TIP3 OH233169 7.274 8.532 1.080 0.1333 0.2583 -0.1953 25532TIP3 H133170 7.229 8.448 1.086 0.2964 0.1456 -0.5179 25532TIP3 H233171 7.280 8.563 1.171 -0.1786 0.0574 -0.1047 25533TIP3 OH233172 2.645 10.703 1.988 0.5521 -0.5404 0.0228 25533TIP3 H133173 2.553 10.679 2.005 -0.3246 1.3520 -1.7065 25533TIP3 H233174 2.665 10.767 2.057 -0.3014 0.9092 -1.0053 25534TIP3 OH233175 9.019 0.327 1.275 0.7537 -0.3381 -0.3878 25534TIP3 H133176 9.076 0.338 1.351 -0.5042 -1.0100 0.7103 25534TIP3 H233177 8.930 0.336 1.311 0.0223 -2.9208 -1.3064 25535TIP3 OH233178 8.524 2.076 4.782 -0.0836 0.5156 -0.1003 25535TIP3 H133179 8.553 2.098 4.871 0.2270 -0.1875 -0.0196 25535TIP3 H233180 8.452 2.015 4.794 -1.0928 1.6287 -0.3201 25536TIP3 OH233181 8.705 0.686 2.249 -0.4588 0.1077 0.0018 25536TIP3 H133182 8.615 0.710 2.268 0.2262 2.8913 0.1546 25536TIP3 H233183 8.736 0.642 2.329 -1.4626 -0.2792 0.1883 25537TIP3 OH233184 11.317 10.114 3.607 0.3723 -0.9209 -0.0431 25537TIP3 H133185 11.345 10.085 3.693 0.8349 -1.6109 -0.4194 25537TIP3 H233186 11.229 10.149 3.620 1.5309 1.8000 1.2864 25538TIP3 OH233187 9.169 8.411 2.386 -0.1614 -0.3332 -0.1232 25538TIP3 H133188 9.222 8.450 2.316 -0.4972 1.0269 0.3380 25538TIP3 H233189 9.115 8.346 2.342 0.2820 -0.1351 -0.9792 25539TIP3 OH233190 9.636 4.101 0.767 -0.0514 -0.1068 -0.0220 25539TIP3 H133191 9.636 4.008 0.791 1.4754 -0.2935 -0.6173 25539TIP3 H233192 9.601 4.146 0.844 1.4541 -0.9777 1.2197 25540TIP3 OH233193 6.983 8.158 10.294 0.0243 0.1474 0.3314 25540TIP3 H133194 6.931 8.239 10.301 1.0184 0.8682 -0.4715 25540TIP3 H233195 7.062 8.176 10.345 0.1246 -0.4312 0.3829 25541TIP3 OH233196 8.774 5.393 11.270 0.2263 0.4723 0.2463 25541TIP3 H133197 8.847 5.332 11.282 -0.0875 0.1919 0.7676 25541TIP3 H233198 8.715 5.374 11.343 -0.6001 0.3674 -0.4345 25542TIP3 OH233199 8.756 10.431 11.121 -0.1002 0.3833 -0.4949 25542TIP3 H133200 8.838 10.470 11.091 0.5851 -0.8863 -0.3468 25542TIP3 H233201 8.764 10.338 11.099 -1.2932 0.1521 -0.0336 25543TIP3 OH233202 6.530 5.642 2.109 0.5747 -0.5509 0.1935 25543TIP3 H133203 6.443 5.679 2.128 -0.7166 -2.7099 -1.0905 25543TIP3 H233204 6.530 5.556 2.153 2.3383 -0.3456 0.6809 25544TIP3 OH233205 2.731 10.977 9.870 0.5282 0.1060 0.0890 25544TIP3 H133206 2.758 10.888 9.891 1.3522 -0.2245 -2.1037 25544TIP3 H233207 2.767 10.993 9.783 -0.8689 2.0566 -0.1939 25545TIP3 OH233208 6.555 10.573 9.713 0.1028 -0.0548 0.1778 25545TIP3 H133209 6.636 10.553 9.667 -1.0291 -1.1046 -1.4648 25545TIP3 H233210 6.487 10.525 9.664 -2.1552 4.0104 -1.1580 25546TIP3 OH233211 3.140 7.882 9.617 0.2925 0.5398 0.1417 25546TIP3 H133212 3.077 7.951 9.636 0.6638 0.7479 0.6198 25546TIP3 H233213 3.155 7.889 9.522 -2.6595 -1.4397 -0.6144 25547TIP3 OH233214 8.316 11.128 4.529 0.3359 0.1878 0.3880 25547TIP3 H133215 8.401 11.111 4.569 1.4894 0.6173 -1.7466 25547TIP3 H233216 8.254 11.124 4.602 2.2089 0.2515 2.0638 25548TIP3 OH233217 7.071 1.215 13.501 -0.5399 0.3221 -0.0655 25548TIP3 H133218 7.019 1.150 13.454 0.1353 0.4103 -0.9547 25548TIP3 H233219 7.133 1.163 13.552 -0.1382 0.2551 -0.6150 25549TIP3 OH233220 3.898 5.683 9.344 -0.4658 -0.2156 0.1392 25549TIP3 H133221 3.882 5.596 9.308 0.1516 -1.6430 3.0342 25549TIP3 H233222 3.811 5.721 9.355 -0.6792 0.2832 -2.6419 25550TIP3 OH233223 6.170 10.326 2.823 0.0637 -0.1776 -0.0950 25550TIP3 H133224 6.117 10.405 2.817 -0.0891 -0.2422 0.3045 25550TIP3 H233225 6.122 10.270 2.884 1.3976 0.4262 1.6223 25551TIP3 OH233226 1.146 11.449 10.018 -0.5234 0.6524 0.7520 25551TIP3 H133227 1.224 11.502 10.004 -0.1243 -0.0328 0.3353 25551TIP3 H233228 1.089 11.470 9.944 0.3663 -0.7861 -0.3818 25552TIP3 OH233229 4.069 6.689 10.650 0.0864 0.5252 0.3823 25552TIP3 H133230 4.146 6.680 10.706 -0.7272 0.6078 1.5342 25552TIP3 H233231 4.013 6.615 10.673 -0.3563 0.6765 -0.1769 25553TIP3 OH233232 9.671 8.036 10.918 0.1231 -0.3889 0.0248 25553TIP3 H133233 9.612 7.967 10.889 -0.4717 0.1677 -0.1053 25553TIP3 H233234 9.753 7.991 10.939 0.4381 -0.8984 -2.0728 25554TIP3 OH233235 4.149 0.446 9.394 -0.2675 0.3815 0.2464 25554TIP3 H133236 4.178 0.428 9.305 0.3278 -1.6335 0.7937 25554TIP3 H233237 4.095 0.525 9.387 -1.6775 -0.7044 -2.1711 25555TIP3 OH233238 3.760 10.786 3.859 -0.6119 0.6611 -0.2298 25555TIP3 H133239 3.679 10.736 3.847 0.0433 -0.1286 -1.5791 25555TIP3 H233240 3.791 10.803 3.770 1.0853 0.3100 0.2625 25556TIP3 OH233241 2.506 8.325 3.314 -0.1241 -0.1188 0.2081 25556TIP3 H133242 2.474 8.243 3.275 -1.1567 -0.3601 1.4681 25556TIP3 H233243 2.507 8.308 3.408 0.9200 0.9048 0.4096 25557TIP3 OH233244 11.212 10.178 12.696 0.1592 0.8859 0.3268 25557TIP3 H133245 11.204 10.272 12.714 3.8236 1.0211 2.3185 25557TIP3 H233246 11.199 10.137 12.782 -0.5633 -0.3557 -0.3600 25558TIP3 OH233247 1.206 6.327 13.393 -0.1506 0.2910 -0.5614 25558TIP3 H133248 1.208 6.258 13.327 0.4774 -0.5101 0.2721 25558TIP3 H233249 1.292 6.322 13.436 -0.2379 1.3378 -0.2366 25559TIP3 OH233250 10.333 2.062 10.803 0.6289 0.0632 0.1046 25559TIP3 H133251 10.248 2.089 10.767 0.7718 -0.0693 -0.3362 25559TIP3 H233252 10.348 1.975 10.765 1.0307 0.1488 0.0668 25560TIP3 OH233253 9.243 9.982 0.710 0.3147 0.0764 0.2175 25560TIP3 H133254 9.182 10.005 0.780 1.4295 -0.8898 1.5669 25560TIP3 H233255 9.293 10.063 0.694 0.9489 -0.0352 1.5089 25561TIP3 OH233256 9.081 2.682 9.194 0.0553 -0.0774 -0.5830 25561TIP3 H133257 9.019 2.668 9.122 -1.1249 0.6105 0.2616 25561TIP3 H233258 9.131 2.601 9.198 0.8483 0.2206 -2.8046 25562TIP3 OH233259 3.697 9.765 1.549 0.1322 -0.0861 0.0089 25562TIP3 H133260 3.702 9.742 1.642 -0.1020 -1.5878 -0.3276 25562TIP3 H233261 3.709 9.682 1.503 2.0357 0.8674 -1.3659 25563TIP3 OH233262 7.876 3.564 9.854 0.0698 -0.3558 0.2213 25563TIP3 H133263 7.900 3.639 9.798 -2.1924 1.0418 0.9933 25563TIP3 H233264 7.937 3.568 9.927 1.0771 -0.3475 -0.5930 25564TIP3 OH233265 2.671 0.655 2.136 0.3894 -0.3493 0.5922 25564TIP3 H133266 2.644 0.588 2.074 1.6755 -1.0500 0.7529 25564TIP3 H233267 2.600 0.657 2.201 -0.3807 -0.4617 -0.2227 25565TIP3 OH233268 8.009 4.489 1.868 0.1099 0.2174 0.1043 25565TIP3 H133269 8.049 4.450 1.790 1.2174 -0.1583 0.8373 25565TIP3 H233270 7.987 4.578 1.842 2.2396 0.7273 -0.0909 25566TIP3 OH233271 11.010 10.367 10.401 -0.1353 0.0750 -0.0544 25566TIP3 H133272 11.047 10.397 10.484 0.3951 -1.5090 0.3186 25566TIP3 H233273 10.926 10.412 10.394 0.5562 1.4915 0.5199 25567TIP3 OH233274 2.469 8.475 13.624 0.6241 -0.5444 -0.0230 25567TIP3 H133275 2.519 8.404 13.664 0.8362 0.3881 1.4500 25567TIP3 H233276 2.535 8.541 13.603 0.2625 -0.1635 0.0192 25568TIP3 OH233277 9.932 1.900 9.758 0.0011 0.2898 0.2197 25568TIP3 H133278 9.844 1.897 9.721 0.8511 1.0345 -2.0136 25568TIP3 H233279 9.931 1.976 9.817 -1.5840 -1.3514 2.4823 25569TIP3 OH233280 3.949 7.717 12.360 0.2779 0.2295 -0.3161 25569TIP3 H133281 4.036 7.744 12.391 0.0545 0.3001 0.2564 25569TIP3 H233282 3.914 7.662 12.430 -0.0446 0.0035 -0.6500 25570TIP3 OH233283 9.847 1.730 13.203 -0.6754 0.6526 -0.2556 25570TIP3 H133284 9.939 1.733 13.228 -0.0612 2.5331 -2.4078 25570TIP3 H233285 9.806 1.801 13.254 -0.3087 1.6569 -1.3120 25571TIP3 OH233286 1.419 0.027 11.215 -0.1693 -0.4042 -0.0003 25571TIP3 H133287 1.369 0.093 11.168 -2.4066 -0.5549 1.9737 25571TIP3 H233288 1.510 0.044 11.192 -0.6919 3.0502 0.0782 25572TIP3 OH233289 10.231 4.705 11.075 -0.4284 0.5750 0.1348 25572TIP3 H133290 10.239 4.611 11.092 -0.5908 0.5526 0.0821 25572TIP3 H233291 10.137 4.720 11.067 -0.3262 0.0742 -3.6022 25573TIP3 OH233292 3.825 0.215 11.698 0.1881 0.0762 0.6303 25573TIP3 H133293 3.907 0.254 11.667 -1.0613 1.0193 -1.7913 25573TIP3 H233294 3.800 0.269 11.773 2.2695 -0.9289 2.1701 25574TIP3 OH233295 8.154 2.545 0.626 -0.1140 0.4273 0.2260 25574TIP3 H133296 8.111 2.483 0.684 0.0375 1.2205 1.2294 25574TIP3 H233297 8.166 2.498 0.544 -2.9222 0.1858 -0.1350 25575TIP3 OH233298 8.361 1.404 13.123 -0.0327 -0.3380 0.1140 25575TIP3 H133299 8.396 1.473 13.179 -0.2418 0.1603 -0.3594 25575TIP3 H233300 8.405 1.416 13.039 -1.6185 0.5891 -0.6409 25576TIP3 OH233301 6.666 3.188 11.842 -0.2932 0.7196 1.0921 25576TIP3 H133302 6.656 3.134 11.920 -0.7431 -1.3188 -0.2997 25576TIP3 H233303 6.582 3.179 11.797 0.6192 0.2574 -0.5758 25577TIP3 OH233304 1.875 5.380 8.889 0.1833 0.1979 0.4137 25577TIP3 H133305 1.847 5.472 8.894 -0.6227 0.0462 -0.7836 25577TIP3 H233306 1.807 5.337 8.836 1.0518 -0.8791 0.1332 25578TIP3 OH233307 2.248 9.163 2.569 -0.4246 -0.2363 0.3949 25578TIP3 H133308 2.334 9.181 2.532 -1.2134 1.2513 -0.8279 25578TIP3 H233309 2.264 9.098 2.637 1.9400 1.3892 1.5303 25579TIP3 OH233310 7.279 6.924 12.589 -0.3908 -0.1461 0.3593 25579TIP3 H133311 7.297 6.845 12.538 -0.1874 -0.0376 0.2604 25579TIP3 H233312 7.325 6.994 12.541 -1.3732 0.2027 -0.0990 25580TIP3 OH233313 8.497 5.549 10.157 -0.5246 0.5268 -0.6553 25580TIP3 H133314 8.521 5.491 10.085 -1.1199 2.6105 -2.6590 25580TIP3 H233315 8.405 5.573 10.140 -0.1889 2.3499 -0.1794 25581TIP3 OH233316 4.205 5.504 11.607 0.2312 -0.4608 -0.4569 25581TIP3 H133317 4.165 5.564 11.545 0.4471 0.5314 0.3321 25581TIP3 H233318 4.183 5.417 11.574 -0.6734 0.0466 -1.2522 25582TIP3 OH233319 0.091 2.653 9.845 0.3211 0.2266 -0.4558 25582TIP3 H133320 0.166 2.632 9.900 -1.2297 -0.9166 1.3713 25582TIP3 H233321 0.122 2.640 9.755 2.4019 0.2648 0.2065 25583TIP3 OH233322 10.087 1.660 9.110 -0.3429 0.3746 -0.0621 25583TIP3 H133323 10.170 1.623 9.079 0.1218 0.4901 0.9702 25583TIP3 H233324 10.070 1.735 9.053 0.1588 0.2239 -0.4133 25584TIP3 OH233325 8.157 4.299 4.884 0.0997 -0.3474 -0.1398 25584TIP3 H133326 8.092 4.230 4.894 -1.0528 0.5615 -1.1778 25584TIP3 H233327 8.115 4.378 4.919 0.8827 0.1207 -0.2171 25585TIP3 OH233328 3.328 11.468 0.098 0.4050 -0.0029 -0.3893 25585TIP3 H133329 3.300 11.448 0.009 -1.5419 0.2462 0.1069 25585TIP3 H233330 3.359 11.385 0.133 -2.8206 -1.1709 0.0198 25586TIP3 OH233331 9.147 0.175 3.239 -0.3998 0.1393 -0.4384 25586TIP3 H133332 9.151 0.080 3.253 0.9547 0.0968 -0.9316 25586TIP3 H233333 9.139 0.212 3.327 0.3023 -0.3981 -0.1367 25587TIP3 OH233334 11.161 3.438 9.302 -0.3399 0.5499 0.0010 25587TIP3 H133335 11.190 3.430 9.211 2.2738 -1.6404 0.8821 25587TIP3 H233336 11.223 3.500 9.340 -0.9509 0.8713 0.4781 25588TIP3 OH233337 0.432 1.194 11.870 0.1998 0.1840 0.5100 25588TIP3 H133338 0.505 1.255 11.858 -0.0728 0.2307 -1.1353 25588TIP3 H233339 0.375 1.237 11.933 0.5518 1.1452 0.1984 25589TIP3 OH233340 0.384 3.868 0.811 0.1759 0.0111 -0.6100 25589TIP3 H133341 0.434 3.789 0.830 -0.4350 -0.2035 0.2141 25589TIP3 H233342 0.430 3.910 0.739 1.2027 -0.4682 -0.2488 25590TIP3 OH233343 7.167 2.892 11.364 0.1280 0.1363 -0.6253 25590TIP3 H133344 7.146 2.955 11.433 0.5851 -2.3084 1.9365 25590TIP3 H233345 7.261 2.900 11.352 0.3889 -0.7747 0.5724 25591TIP3 OH233346 7.194 6.548 10.409 0.3391 -0.3707 -1.0383 25591TIP3 H133347 7.187 6.600 10.329 -1.0387 -1.3466 -1.5928 25591TIP3 H233348 7.277 6.501 10.399 0.6777 0.2996 -1.4133 25592TIP3 OH233349 0.766 0.376 10.782 0.1337 -0.5999 -0.5147 25592TIP3 H133350 0.700 0.438 10.751 -0.6911 -0.6033 1.1217 25592TIP3 H233351 0.849 0.414 10.754 -0.3086 1.5430 0.8654 25593TIP3 OH233352 10.441 1.559 2.267 0.4605 0.4642 0.3542 25593TIP3 H133353 10.513 1.496 2.268 1.0491 1.0778 -0.9072 25593TIP3 H233354 10.483 1.644 2.256 -0.4214 0.8818 0.0841 25594TIP3 OH233355 8.615 11.393 1.611 -0.1553 -0.6144 0.0355 25594TIP3 H133356 8.688 11.397 1.673 0.1828 0.6978 -0.4187 25594TIP3 H233357 8.639 11.322 1.551 2.4523 1.8356 -2.1104 25595TIP3 OH233358 7.876 4.364 2.332 -0.0569 -0.3276 0.2915 25595TIP3 H133359 7.810 4.307 2.294 -1.0536 1.1063 -0.2349 25595TIP3 H233360 7.834 4.402 2.409 0.6455 -0.4127 0.7287 25596TIP3 OH233361 9.932 7.635 4.447 -0.5513 0.1797 0.1441 25596TIP3 H133362 9.889 7.662 4.528 1.8391 -0.4677 1.7447 25596TIP3 H233363 9.950 7.541 4.459 1.8513 0.5401 -0.0794 25597TIP3 OH233364 0.554 1.745 12.601 -0.4977 -0.2077 -0.1714 25597TIP3 H133365 0.576 1.707 12.516 -0.8426 -0.3215 -0.2144 25597TIP3 H233366 0.524 1.833 12.580 0.0440 -0.0072 -0.0999 25598TIP3 OH233367 9.807 10.399 1.583 -0.1730 0.4429 -0.0030 25598TIP3 H133368 9.850 10.387 1.498 -2.6871 -0.2693 -1.2771 25598TIP3 H233369 9.767 10.313 1.601 -3.0502 1.6533 -0.1400 25599TIP3 OH233370 8.715 9.010 13.047 0.7425 0.2258 -0.0365 25599TIP3 H133371 8.699 9.104 13.044 1.2108 0.2984 -2.6410 25599TIP3 H233372 8.807 9.000 13.021 0.9541 -0.9157 1.0509 25600TIP3 OH233373 4.732 1.318 0.316 0.1274 0.1251 -0.4522 25600TIP3 H133374 4.682 1.326 0.235 -0.1409 0.1264 -0.2854 25600TIP3 H233375 4.815 1.278 0.289 -0.1735 -0.3704 -0.6478 25601TIP3 OH233376 2.535 6.324 11.043 -0.1939 -0.1365 -0.1165 25601TIP3 H133377 2.628 6.316 11.060 0.1575 0.1628 -1.7162 25601TIP3 H233378 2.494 6.262 11.103 0.8407 1.1723 2.0590 25602TIP3 OH233379 10.302 1.229 3.216 0.2192 0.2322 0.2620 25602TIP3 H133380 10.268 1.142 3.238 0.9695 -1.1319 -3.3626 25602TIP3 H233381 10.242 1.262 3.149 0.6675 2.0028 0.6951 25603TIP3 OH233382 9.228 10.973 11.599 0.1526 0.2028 0.4537 25603TIP3 H133383 9.301 10.960 11.538 -2.2035 -1.1045 -2.3087 25603TIP3 H233384 9.192 10.886 11.612 -1.4704 0.9291 1.0226 25604TIP3 OH233385 8.618 8.249 10.298 -0.2492 -0.6295 0.4196 25604TIP3 H133386 8.702 8.202 10.306 -0.0871 -0.3928 0.1115 25604TIP3 H233387 8.610 8.267 10.204 0.8143 1.9932 0.7466 25605TIP3 OH233388 3.492 4.549 2.108 -0.5496 1.0060 -0.4139 25605TIP3 H133389 3.486 4.519 2.017 -2.0158 1.4832 -0.5072 25605TIP3 H233390 3.483 4.644 2.102 -0.8621 1.0264 0.2387 25606TIP3 OH233391 6.655 6.554 13.466 0.0256 0.0491 0.0684 25606TIP3 H133392 6.583 6.516 13.415 -1.0247 0.0011 1.4925 25606TIP3 H233393 6.682 6.483 13.525 -1.6795 1.2489 2.4732 25607TIP3 OH233394 6.520 10.272 3.691 -0.1558 0.0768 -0.2272 25607TIP3 H133395 6.541 10.352 3.739 0.1865 -0.6234 0.8217 25607TIP3 H233396 6.583 10.269 3.619 1.3063 -0.3564 1.0139 25608TIP3 OH233397 10.629 2.862 3.229 0.0191 0.0829 0.1469 25608TIP3 H133398 10.678 2.900 3.302 -0.2628 -0.9118 0.8714 25608TIP3 H233399 10.689 2.799 3.190 0.3298 0.9325 -0.7835 25609TIP3 OH233400 4.835 1.791 3.533 0.2429 -0.0922 0.2537 25609TIP3 H133401 4.812 1.764 3.444 -0.1761 -0.1921 0.3892 25609TIP3 H233402 4.779 1.867 3.551 -0.1619 -0.4751 0.6680 25610TIP3 OH233403 8.137 0.613 1.407 -1.0343 -0.1384 -0.0942 25610TIP3 H133404 8.106 0.523 1.417 -0.9898 -0.2812 -1.1559 25610TIP3 H233405 8.233 0.606 1.404 -1.0553 -0.1603 -1.0284 25611TIP3 OH233406 9.501 6.040 10.391 -0.2608 -0.5893 0.4928 25611TIP3 H133407 9.490 6.026 10.485 -1.6642 1.1657 0.6500 25611TIP3 H233408 9.568 6.108 10.385 -1.2325 0.3781 0.3276 25612TIP3 OH233409 0.622 3.529 13.407 -0.3300 0.8161 0.4314 25612TIP3 H133410 0.527 3.515 13.415 -0.1672 -0.1413 0.7950 25612TIP3 H233411 0.643 3.588 13.480 -0.4405 -0.0605 1.1959 25613TIP3 OH233412 5.121 2.127 3.247 -0.1472 0.0051 -0.9706 25613TIP3 H133413 5.202 2.077 3.234 0.2842 0.2424 0.6605 25613TIP3 H233414 5.096 2.154 3.158 1.4794 -0.1921 -1.5281 25614TIP3 OH233415 5.971 7.076 12.174 0.3059 -0.2114 0.3029 25614TIP3 H133416 5.962 7.158 12.126 -0.5183 -0.2744 0.3339 25614TIP3 H233417 6.065 7.066 12.187 0.5905 -0.4457 -1.7304 25615TIP3 OH233418 1.104 6.915 3.038 0.7563 0.4753 -0.5196 25615TIP3 H133419 1.187 6.961 3.055 1.4391 -0.5352 -1.0279 25615TIP3 H233420 1.066 6.961 2.963 0.5083 1.3663 0.1322 25616TIP3 OH233421 6.189 8.381 10.537 0.1222 0.3949 0.3140 25616TIP3 H133422 6.272 8.355 10.577 -0.6871 -1.0369 1.1489 25616TIP3 H233423 6.128 8.387 10.610 -0.9758 -0.5679 -0.4785 25617TIP3 OH233424 9.992 9.609 11.091 0.3291 0.5271 -0.1644 25617TIP3 H133425 9.956 9.607 11.180 -1.3812 0.6533 -0.8237 25617TIP3 H233426 9.972 9.523 11.054 0.9903 0.4912 -0.4521 25618TIP3 OH233427 4.040 11.358 1.071 -0.5914 0.1235 0.4991 25618TIP3 H133428 4.062 11.370 1.164 0.1721 -0.3043 0.3820 25618TIP3 H233429 4.057 11.266 1.054 -1.2428 0.0746 0.0574 25619TIP3 OH233430 10.459 8.957 0.601 0.3439 0.3390 -0.0329 25619TIP3 H133431 10.457 9.049 0.576 1.5665 0.2746 -0.4699 25619TIP3 H233432 10.413 8.953 0.684 -2.7490 0.7906 -1.5702 25620TIP3 OH233433 8.782 10.823 8.945 -0.3082 -0.4412 -0.3220 25620TIP3 H133434 8.738 10.825 8.860 0.9735 -1.3784 -1.0380 25620TIP3 H233435 8.796 10.915 8.966 -1.9951 -0.1368 -0.3725 25621TIP3 OH233436 10.214 2.863 11.581 0.4178 0.6579 0.8046 25621TIP3 H133437 10.243 2.776 11.605 0.0245 -0.3510 -1.9642 25621TIP3 H233438 10.119 2.863 11.595 0.4645 0.7586 1.1236 25622TIP3 OH233439 3.600 1.404 1.174 0.3298 0.4598 -0.4827 25622TIP3 H133440 3.683 1.417 1.129 0.3615 1.0762 -0.2606 25622TIP3 H233441 3.619 1.342 1.244 1.2943 2.6688 1.3501 25623TIP3 OH233442 0.017 10.974 4.201 -0.2548 -0.0659 -0.0420 25623TIP3 H133443 -0.010 10.963 4.110 -1.6862 -1.2804 0.4761 25623TIP3 H233444 -0.001 11.066 4.220 -0.7338 -0.0001 -0.7667 25624TIP3 OH233445 4.970 7.380 4.856 0.2650 0.1083 -0.4323 25624TIP3 H133446 4.876 7.393 4.846 0.1913 2.9860 2.2581 25624TIP3 H233447 5.007 7.468 4.847 2.2349 -0.3696 1.9948 25625TIP3 OH233448 7.114 3.842 4.125 0.7855 0.5010 0.1312 25625TIP3 H133449 7.065 3.787 4.186 -0.8854 0.1726 -1.4168 25625TIP3 H233450 7.177 3.888 4.180 -1.0897 0.7477 2.2228 25626TIP3 OH233451 8.909 4.386 4.330 -0.0495 -0.5777 -0.2511 25626TIP3 H133452 8.998 4.416 4.350 -0.0479 -1.3523 1.0886 25626TIP3 H233453 8.862 4.464 4.302 0.1234 0.6190 2.4606 25627TIP3 OH233454 5.990 5.165 3.156 0.2273 -0.6636 -0.2447 25627TIP3 H133455 6.044 5.235 3.193 0.5451 -1.2185 0.3731 25627TIP3 H233456 5.960 5.199 3.072 0.7978 0.0108 -0.1841 25628TIP3 OH233457 2.607 3.278 2.861 -0.8930 0.1590 -0.0630 25628TIP3 H133458 2.608 3.266 2.766 0.5646 0.8299 -0.1523 25628TIP3 H233459 2.530 3.333 2.877 -2.4337 -1.7135 -0.5707 25629TIP3 OH233460 3.929 2.720 2.898 -0.1900 0.0222 0.2083 25629TIP3 H133461 4.014 2.679 2.913 0.4512 1.3328 0.3049 25629TIP3 H233462 3.866 2.649 2.907 0.9722 -1.2455 -1.1351 25630TIP3 OH233463 4.594 2.463 3.938 0.0464 -0.1764 -0.0767 25630TIP3 H133464 4.566 2.426 3.854 1.1564 -0.3536 -0.3916 25630TIP3 H233465 4.630 2.388 3.986 -0.7840 -0.1155 0.6516 25631TIP3 OH233466 3.566 10.569 1.866 -0.4277 -0.1932 -0.1246 25631TIP3 H133467 3.590 10.507 1.935 1.3999 -0.6990 -1.1353 25631TIP3 H233468 3.561 10.653 1.910 -1.0346 -0.7591 0.9343 25632TIP3 OH233469 2.402 4.308 11.224 0.3175 -0.7070 -0.0858 25632TIP3 H133470 2.371 4.328 11.135 -1.2031 0.9929 0.7583 25632TIP3 H233471 2.366 4.221 11.242 -1.2170 -0.1837 -0.3928 25633TIP3 OH233472 10.056 9.597 2.136 -0.2628 -0.4359 -0.1192 25633TIP3 H133473 10.000 9.628 2.064 -0.5965 1.4023 0.8852 25633TIP3 H233474 10.098 9.677 2.169 0.5819 -1.3831 1.1448 25634TIP3 OH233475 5.721 5.101 10.948 0.5498 0.5297 -0.7763 25634TIP3 H133476 5.697 5.022 10.997 -0.9644 -1.1005 -3.8760 25634TIP3 H233477 5.815 5.112 10.965 0.6477 -1.4986 0.2974 25635TIP3 OH233478 5.415 8.488 2.400 0.5044 0.0881 -0.8979 25635TIP3 H133479 5.420 8.435 2.320 0.1204 -1.3034 -0.0313 25635TIP3 H233480 5.503 8.484 2.436 -0.1238 -2.4434 0.6477 25636TIP3 OH233481 9.682 5.450 3.062 -0.0400 -0.1966 0.1110 25636TIP3 H133482 9.762 5.461 3.011 0.0189 -0.0551 0.2352 25636TIP3 H233483 9.711 5.412 3.145 0.3061 2.7099 1.4156 25637TIP3 OH233484 6.122 0.543 13.531 -0.3685 -0.4340 -0.2831 25637TIP3 H133485 6.082 0.526 13.446 -0.5309 -1.3580 -0.0294 25637TIP3 H233486 6.056 0.592 13.579 -0.9579 -1.3882 -0.0972 25638TIP3 OH233487 9.067 8.758 9.639 0.1052 -0.1265 0.3684 25638TIP3 H133488 9.141 8.767 9.700 -0.7911 -0.1006 1.4823 25638TIP3 H233489 9.058 8.664 9.626 0.6423 -0.1109 -0.1784 25639TIP3 OH233490 6.980 0.403 0.449 -0.2310 0.6451 0.3048 25639TIP3 H133491 6.904 0.450 0.416 -1.3648 -0.8101 0.7214 25639TIP3 H233492 6.963 0.392 0.542 0.1291 -0.3276 0.2675 25640TIP3 OH233493 11.391 6.770 1.085 0.0970 0.7883 -0.4644 25640TIP3 H133494 11.419 6.741 0.998 -0.2540 -0.0848 -0.2880 25640TIP3 H233495 11.446 6.847 1.102 -1.4491 2.4787 -2.4562 25641TIP3 OH233496 5.397 11.428 12.932 0.0413 -0.9004 -0.1995 25641TIP3 H133497 5.365 11.407 13.020 -1.4583 0.9154 -0.2624 25641TIP3 H233498 5.449 11.508 12.944 -0.4456 -0.4533 -0.9878 25642TIP3 OH233499 10.584 1.863 0.048 0.0399 0.0133 -0.5519 25642TIP3 H133500 10.655 1.891 0.106 -0.2302 0.1095 -0.2661 25642TIP3 H233501 10.628 1.813 -0.020 0.4546 0.5872 -0.7122 25643TIP3 OH233502 2.406 2.597 2.307 -0.6535 0.0672 -0.1203 25643TIP3 H133503 2.452 2.614 2.389 -2.7677 -0.6963 1.3235 25643TIP3 H233504 2.339 2.665 2.302 -0.2631 0.3907 -1.4920 25644TIP3 OH233505 0.402 3.667 1.795 -0.2332 0.1049 -0.2681 25644TIP3 H133506 0.364 3.643 1.710 0.0067 1.1238 -0.6862 25644TIP3 H233507 0.332 3.652 1.858 0.2541 -2.7600 -0.2889 25645TIP3 OH233508 11.099 8.402 2.850 -0.2699 -0.2810 -0.1130 25645TIP3 H133509 11.106 8.495 2.872 0.4441 -0.3031 -0.2355 25645TIP3 H233510 11.033 8.399 2.780 -0.9662 0.0223 0.5143 25646TIP3 OH233511 4.760 10.088 0.905 -0.1505 -1.2583 -0.1425 25646TIP3 H133512 4.707 10.161 0.936 -0.5058 -0.5377 -2.2850 25646TIP3 H233513 4.830 10.129 0.854 -0.1441 -2.3769 -1.0899 25647TIP3 OH233514 2.050 3.878 10.714 -0.0417 -0.1644 0.2382 25647TIP3 H133515 2.001 3.934 10.774 -0.7074 -0.7510 0.2598 25647TIP3 H233516 2.005 3.888 10.630 -0.6359 -1.2179 0.4098 25648TIP3 OH233517 8.740 7.272 3.348 -0.1077 -0.0368 0.5588 25648TIP3 H133518 8.663 7.230 3.310 -0.4376 0.2721 0.8789 25648TIP3 H233519 8.812 7.247 3.290 -0.2992 -0.9983 0.7103 25649TIP3 OH233520 9.122 2.868 11.203 0.0440 -0.1067 0.2418 25649TIP3 H133521 9.145 2.780 11.234 -0.8303 -0.5621 -0.3433 25649TIP3 H233522 9.139 2.866 11.109 1.3467 0.8148 0.4363 25650TIP3 OH233523 11.034 4.238 4.016 0.4809 -0.0242 -0.4923 25650TIP3 H133524 10.974 4.213 3.945 -0.3494 -0.8866 0.4673 25650TIP3 H233525 10.979 4.239 4.094 1.4451 0.5639 0.1978 25651TIP3 OH233526 7.060 1.325 4.420 -0.3664 0.0170 0.6258 25651TIP3 H133527 7.141 1.307 4.468 -0.2025 -1.2055 -0.0638 25651TIP3 H233528 6.992 1.332 4.488 0.4909 2.5920 1.3590 25652TIP3 OH233529 9.127 0.377 12.389 0.3752 0.1518 -0.5221 25652TIP3 H133530 9.070 0.303 12.408 -0.0080 -0.3348 -3.1454 25652TIP3 H233531 9.199 0.340 12.338 0.3986 1.5022 -1.5404 25653TIP3 OH233532 4.790 0.804 3.239 -0.3102 -0.5110 -0.1336 25653TIP3 H133533 4.774 0.710 3.234 0.3238 -0.6096 -0.3775 25653TIP3 H233534 4.780 0.835 3.150 0.3756 -0.4996 -0.2093 25654TIP3 OH233535 0.820 7.928 4.110 -0.7701 0.1222 0.2501 25654TIP3 H133536 0.829 7.976 4.028 -0.0523 -0.1775 0.1537 25654TIP3 H233537 0.736 7.883 4.103 -0.4251 -0.4029 -0.5827 25655TIP3 OH233538 9.750 11.491 0.742 0.0089 0.3968 0.3430 25655TIP3 H133539 9.790 11.450 0.666 0.4100 -1.0851 1.3079 25655TIP3 H233540 9.687 11.426 0.774 0.1828 0.7933 1.5392 25656TIP3 OH233541 9.704 9.768 10.974 -0.7123 -0.2756 0.2549 25656TIP3 H133542 9.792 9.784 11.007 -0.9412 0.8302 0.3803 25656TIP3 H233543 9.651 9.750 11.052 -0.9593 0.9006 0.3752 25657TIP3 OH233544 10.569 4.594 2.831 0.0972 -0.4199 0.2351 25657TIP3 H133545 10.478 4.619 2.816 0.3105 0.1026 -0.2087 25657TIP3 H233546 10.581 4.603 2.926 -0.3663 -0.6988 0.3227 25658TIP3 OH233547 3.090 6.123 3.959 -0.2063 0.4622 -0.1052 25658TIP3 H133548 3.183 6.103 3.957 -0.3629 -0.2454 -0.6741 25658TIP3 H233549 3.049 6.044 3.994 -0.5130 1.1272 1.1034 25659TIP3 OH233550 5.819 4.139 0.738 0.0821 -0.1655 0.2785 25659TIP3 H133551 5.760 4.153 0.663 -0.9485 -0.9653 0.9095 25659TIP3 H233552 5.906 4.137 0.699 -0.4692 -1.1183 -1.0084 25660TIP3 OH233553 9.065 0.273 9.664 -0.1834 -0.3200 -0.1078 25660TIP3 H133554 9.040 0.200 9.722 -0.7379 -0.5286 -0.6033 25660TIP3 H233555 9.135 0.318 9.712 -0.9657 -0.1983 0.9446 25661TIP3 OH233556 11.248 7.465 2.065 -0.0444 0.4097 -0.4046 25661TIP3 H133557 11.164 7.508 2.077 -0.5245 -0.4145 -0.6929 25661TIP3 H233558 11.261 7.415 2.145 -0.3363 -0.2775 -0.7721 25662TIP3 OH233559 4.530 0.804 4.660 -0.3882 0.7016 -0.5447 25662TIP3 H133560 4.591 0.846 4.721 0.7141 0.2705 -1.3252 25662TIP3 H233561 4.450 0.790 4.712 0.3429 0.7995 0.6462 25663TIP3 OH233562 4.355 4.443 0.477 -0.0535 0.4365 0.4455 25663TIP3 H133563 4.379 4.350 0.468 -0.9366 0.3275 -1.0275 25663TIP3 H233564 4.429 4.490 0.441 1.2146 0.4420 2.8138 25664TIP3 OH233565 3.646 0.987 2.829 0.2593 1.1792 0.0448 25664TIP3 H133566 3.707 1.019 2.896 -0.6260 0.9781 0.9679 25664TIP3 H233567 3.663 0.893 2.825 0.1513 1.1547 0.1567 25665TIP3 OH233568 9.182 1.485 0.383 0.6555 0.2658 0.4981 25665TIP3 H133569 9.147 1.403 0.348 -0.3845 0.7691 0.3021 25665TIP3 H233570 9.221 1.461 0.467 -0.9280 -0.2226 1.1328 25666TIP3 OH233571 9.663 2.831 0.844 -0.4043 -0.1609 -0.3017 25666TIP3 H133572 9.661 2.831 0.748 1.5508 1.3555 -0.4046 25666TIP3 H233573 9.675 2.739 0.868 0.9665 -0.3644 -1.6076 25667TIP3 OH233574 10.514 8.502 1.483 -0.2760 0.4277 -0.3496 25667TIP3 H133575 10.590 8.552 1.513 -1.8117 2.5501 0.2080 25667TIP3 H233576 10.463 8.485 1.563 0.2679 -2.2660 -0.4902 25668TIP3 OH233577 9.461 9.798 13.248 -0.1063 0.0551 -0.0920 25668TIP3 H133578 9.432 9.835 13.164 0.3743 -0.5908 -0.5530 25668TIP3 H233579 9.457 9.872 13.309 -3.1558 -0.0771 0.0158 25669TIP3 OH233580 9.515 0.055 10.002 -0.4871 -0.4070 -0.2606 25669TIP3 H133581 9.505 0.076 9.909 -0.8715 -1.9656 -0.5975 25669TIP3 H233582 9.521 0.140 10.045 0.0146 0.3442 -1.7385 25670TIP3 OH233583 11.295 8.198 11.662 -0.4027 -0.5868 -0.2572 25670TIP3 H133584 11.281 8.290 11.685 1.1787 -0.0931 -1.0969 25670TIP3 H233585 11.368 8.200 11.601 0.0874 -2.4706 0.2102 25671TIP3 OH233586 11.253 8.453 2.604 -0.5814 -0.5256 0.5168 25671TIP3 H133587 11.337 8.413 2.581 1.4763 3.5818 -0.0298 25671TIP3 H233588 11.244 8.440 2.698 1.0174 -0.4941 0.6926 25672TIP3 OH233589 6.018 8.448 1.358 0.2417 -0.1489 0.0336 25672TIP3 H133590 6.060 8.432 1.273 0.6804 -1.4346 0.4645 25672TIP3 H233591 6.031 8.541 1.374 3.0032 -0.4682 0.1509 25673TIP3 OH233592 11.377 11.448 2.521 0.2048 0.0970 0.0829 25673TIP3 H133593 11.339 11.394 2.452 -0.5155 0.6725 0.0202 25673TIP3 H233594 11.436 11.507 2.474 1.8174 -1.2846 0.2517 25674TIP3 OH233595 0.759 3.932 1.575 0.0417 0.7778 -0.2398 25674TIP3 H133596 0.747 3.992 1.502 -1.2509 0.0896 -0.6236 25674TIP3 H233597 0.720 3.850 1.545 2.8494 -0.7002 -0.2430 25675TIP3 OH233598 10.510 3.371 4.347 0.0740 -0.2462 -0.0690 25675TIP3 H133599 10.563 3.449 4.329 -1.5984 1.0732 0.4223 25675TIP3 H233600 10.446 3.369 4.276 0.2382 -1.3284 -0.1981 25676TIP3 OH233601 0.957 5.337 11.985 -0.4330 -0.6141 0.6719 25676TIP3 H133602 0.961 5.245 12.012 2.1681 -0.8293 -0.1522 25676TIP3 H233603 0.962 5.334 11.890 -0.9492 0.3764 0.6066 25677TIP3 OH233604 5.698 11.015 4.405 0.0287 -0.1152 -0.1447 25677TIP3 H133605 5.762 10.959 4.450 1.3321 1.5622 0.1675 25677TIP3 H233606 5.632 11.034 4.473 1.3392 1.3908 0.7843 25678TIP3 OH233607 10.496 0.578 2.601 -0.0502 -0.0254 -0.7995 25678TIP3 H133608 10.412 0.550 2.565 -0.3803 -0.6845 0.4484 25678TIP3 H233609 10.502 0.671 2.578 -2.0424 0.5600 0.7747 25679TIP3 OH233610 3.347 5.610 10.980 -0.0716 -0.2090 -0.2226 25679TIP3 H133611 3.391 5.693 10.997 -0.1320 -0.5759 2.1503 25679TIP3 H233612 3.419 5.546 10.976 -0.1337 -0.2809 -0.1946 25680TIP3 OH233613 1.956 10.010 2.865 -0.1543 -0.3014 -0.2792 25680TIP3 H133614 1.862 10.007 2.850 -0.3890 -0.1104 1.0146 25680TIP3 H233615 1.966 10.068 2.941 0.7695 -2.4824 1.3653 25681TIP3 OH233616 10.687 3.501 5.028 -0.1098 0.4956 0.0361 25681TIP3 H133617 10.735 3.422 5.054 -0.3679 0.9385 1.9701 25681TIP3 H233618 10.753 3.569 5.025 -0.1876 0.5742 0.1201 25682TIP3 OH233619 2.735 10.681 12.068 0.1495 -0.2933 -0.3334 25682TIP3 H133620 2.761 10.601 12.023 -1.2179 -1.2175 0.4375 25682TIP3 H233621 2.808 10.741 12.055 0.9646 -1.4694 -1.4094 25683TIP3 OH233622 6.491 10.844 4.495 -0.0254 -0.1555 0.4049 25683TIP3 H133623 6.561 10.822 4.433 -0.5457 -1.0598 0.1222 25683TIP3 H233624 6.534 10.899 4.561 0.9244 -0.5889 0.1625 25684TIP3 OH233625 9.024 8.046 4.094 0.0042 -0.0311 0.5582 25684TIP3 H133626 9.114 8.015 4.087 -0.5258 -1.6578 0.6004 25684TIP3 H233627 8.993 8.013 4.178 -0.4290 1.1184 0.8744 25685TIP3 OH233628 6.326 8.420 3.918 -0.4272 -0.1995 0.0794 25685TIP3 H133629 6.393 8.390 3.856 -0.5903 -1.6416 0.5603 25685TIP3 H233630 6.250 8.364 3.899 -1.0960 0.6000 0.3528 25686TIP3 OH233631 0.570 0.231 12.086 0.1785 0.8297 -0.0320 25686TIP3 H133632 0.604 0.142 12.080 -1.7272 0.1020 -0.7903 25686TIP3 H233633 0.606 0.265 12.168 1.8429 -0.2116 -0.2869 25687TIP3 OH233634 5.642 0.223 2.111 -0.3429 -0.4950 0.3965 25687TIP3 H133635 5.591 0.238 2.191 -0.7224 -1.0689 0.2717 25687TIP3 H233636 5.721 0.275 2.123 -1.3661 1.1983 0.1757 25688TIP3 OH233637 10.896 4.170 3.219 -0.4750 -0.0622 0.1341 25688TIP3 H133638 10.860 4.092 3.262 0.2624 -0.3708 0.2067 25688TIP3 H233639 10.927 4.139 3.134 2.5133 -0.5634 1.2540 25689TIP3 OH233640 1.472 0.437 12.293 0.2293 -0.0064 -0.4113 25689TIP3 H133641 1.453 0.461 12.202 0.3212 -2.4641 -1.1452 25689TIP3 H233642 1.432 0.508 12.345 -0.2281 1.2177 -2.3181 25690TIP3 OH233643 1.245 2.258 13.527 -0.6133 0.1935 -0.0140 25690TIP3 H133644 1.190 2.332 13.500 -2.8660 -1.9915 -1.8823 25690TIP3 H233645 1.331 2.277 13.487 -1.7776 0.7717 -2.4792 25691TIP3 OH233646 7.682 2.894 4.379 -0.3123 -0.4797 -0.3438 25691TIP3 H133647 7.769 2.860 4.358 0.0158 0.7654 -1.0785 25691TIP3 H233648 7.621 2.827 4.348 0.3280 -0.6239 -1.3036 25692TIP3 OH233649 2.462 7.311 1.209 -0.1709 0.3147 0.4668 25692TIP3 H133650 2.441 7.245 1.276 -1.2837 0.9963 0.8164 25692TIP3 H233651 2.447 7.395 1.252 0.6113 0.8005 -0.1738 25693TIP3 OH233652 3.883 3.233 2.500 -0.0852 -0.1056 -0.4625 25693TIP3 H133653 3.910 3.304 2.442 0.2017 0.6871 0.6223 25693TIP3 H233654 3.933 3.247 2.581 0.8787 -2.2010 -0.6149 25694TIP3 OH233655 3.007 1.960 1.129 0.1411 -0.0321 -0.0895 25694TIP3 H133656 3.014 1.888 1.192 0.8808 -1.5098 -1.7787 25694TIP3 H233657 3.090 1.959 1.081 0.7210 2.8050 0.6243 25695TIP3 OH233658 7.613 2.812 1.445 0.1980 0.1361 -0.2545 25695TIP3 H133659 7.546 2.830 1.511 0.2734 -0.7820 0.0926 25695TIP3 H233660 7.663 2.738 1.481 1.5737 0.9633 -0.3793 25696TIP3 OH233661 11.320 2.199 3.885 0.1619 -0.3888 0.1828 25696TIP3 H133662 11.240 2.147 3.874 -0.4096 0.4264 0.4121 25696TIP3 H233663 11.382 2.160 3.824 -0.1262 -1.6006 0.6446 25697TIP3 OH233664 0.784 5.591 3.252 -0.0974 -0.2310 -0.0095 25697TIP3 H133665 0.698 5.617 3.217 -0.4971 -1.5688 -0.0663 25697TIP3 H233666 0.763 5.533 3.325 0.7607 0.2570 0.6367 25698TIP3 OH233667 8.001 0.242 10.138 0.2664 -0.6193 0.4175 25698TIP3 H133668 8.021 0.223 10.230 1.6261 -0.7945 0.1032 25698TIP3 H233669 8.023 0.335 10.127 -1.8342 -0.0317 0.7510 25699TIP3 OH233670 4.649 1.907 1.297 -0.5598 0.1671 -0.0085 25699TIP3 H133671 4.708 1.926 1.370 0.1385 -0.2725 -0.4409 25699TIP3 H233672 4.689 1.832 1.253 -2.3877 -1.3005 0.7133 25700TIP3 OH233673 0.637 8.927 4.072 -0.2642 0.3288 -0.0191 25700TIP3 H133674 0.578 9.001 4.061 0.8235 1.6054 2.0589 25700TIP3 H233675 0.707 8.942 4.009 -1.3039 -0.3467 -1.3792 25701TIP3 OH233676 1.775 2.230 3.570 0.2983 0.0670 0.4667 25701TIP3 H133677 1.843 2.273 3.621 -0.7676 0.1157 1.8955 25701TIP3 H233678 1.799 2.246 3.479 0.2093 3.2915 0.9269 25702TIP3 OH233679 9.252 1.593 2.434 0.2976 -0.1973 -0.0093 25702TIP3 H133680 9.159 1.602 2.455 -0.0950 -1.1704 -1.1898 25702TIP3 H233681 9.280 1.683 2.415 -0.5169 0.0601 -0.0615 25703TIP3 OH233682 8.622 4.187 12.627 -0.5271 0.1080 -0.1205 25703TIP3 H133683 8.571 4.193 12.547 1.3802 -0.2953 -1.4469 25703TIP3 H233684 8.671 4.269 12.631 0.3041 -0.3763 -0.0564 25704TIP3 OH233685 9.927 5.886 11.461 0.4324 0.1546 0.0763 25704TIP3 H133686 10.010 5.890 11.415 -0.1880 -0.9110 -1.1996 25704TIP3 H233687 9.949 5.902 11.553 1.5314 3.7874 -0.6908 25705TIP3 OH233688 1.989 7.254 0.466 -0.3630 0.0693 0.2059 25705TIP3 H133689 1.925 7.182 0.459 -0.1614 -0.4502 2.7079 25705TIP3 H233690 1.937 7.328 0.496 0.0336 -0.0879 1.2967 25706TIP3 OH233691 7.206 4.019 1.318 -0.0031 0.1066 0.2506 25706TIP3 H133692 7.183 4.111 1.331 1.6654 0.4409 1.1440 25706TIP3 H233693 7.269 4.020 1.245 -1.3960 -0.5864 -1.0269 25707TIP3 OH233694 8.436 0.488 11.936 0.1591 -0.2098 0.2027 25707TIP3 H133695 8.446 0.566 11.882 0.0654 0.0163 0.5150 25707TIP3 H233696 8.371 0.435 11.889 2.1442 -1.3545 -1.4660 25708TIP3 OH233697 10.804 8.158 10.957 0.3281 0.2192 -1.2082 25708TIP3 H133698 10.856 8.130 11.033 -1.3145 -0.0582 -0.1305 25708TIP3 H233699 10.757 8.080 10.930 -0.3313 0.7036 -1.4920 25709TIP3 OH233700 4.558 11.058 3.194 -0.1462 0.4111 -0.1471 25709TIP3 H133701 4.555 11.144 3.234 0.4753 0.8517 -1.0079 25709TIP3 H233702 4.643 11.055 3.150 -0.7658 -0.0543 -1.3770 25710TIP3 OH233703 7.127 6.905 2.416 -0.1323 0.0498 0.2748 25710TIP3 H133704 7.207 6.937 2.375 -0.6671 0.4252 -0.4875 25710TIP3 H233705 7.152 6.889 2.507 0.2735 2.2961 0.6153 25711TIP3 OH233706 10.969 9.899 13.420 -0.5461 -0.1291 0.1667 25711TIP3 H133707 10.924 9.964 13.474 0.5908 -1.0287 2.3184 25711TIP3 H233708 11.011 9.950 13.351 -0.8635 1.2480 0.9568 25712TIP3 OH233709 3.565 5.689 3.445 -0.2989 -0.4191 0.1624 25712TIP3 H133710 3.541 5.722 3.359 -0.8318 0.4928 0.6469 25712TIP3 H233711 3.647 5.641 3.431 -0.3904 -0.2956 -0.8438 25713TIP3 OH233712 0.742 2.707 13.414 0.1414 0.8352 0.4283 25713TIP3 H133713 0.733 2.623 13.457 -0.2347 0.2292 -0.7822 25713TIP3 H233714 0.805 2.692 13.344 -0.9486 1.1696 -0.6737 25714TIP3 OH233715 0.839 4.277 11.979 -0.2582 -0.2217 -0.0858 25714TIP3 H133716 0.760 4.224 11.966 -0.8460 0.6671 -0.1824 25714TIP3 H233717 0.838 4.341 11.908 -0.1262 0.6004 0.6285 25715TIP3 OH233718 4.963 7.049 4.817 -0.0927 0.1470 -0.2633 25715TIP3 H133719 4.878 7.008 4.830 0.3651 -1.0275 -0.8834 25715TIP3 H233720 4.945 7.126 4.763 -0.6178 -0.7737 -1.4463 25716TIP3 OH233721 1.550 0.430 11.748 -0.2412 0.0389 -0.0947 25716TIP3 H133722 1.549 0.430 11.653 0.4217 -1.7919 -0.1401 25716TIP3 H233723 1.602 0.354 11.772 -2.9004 -1.3530 1.7600 25717TIP3 OH233724 11.250 10.964 2.201 -0.0629 -0.5481 -0.1343 25717TIP3 H133725 11.209 10.878 2.185 -0.5521 -0.1984 -0.8417 25717TIP3 H233726 11.176 11.025 2.205 0.2264 -0.2527 1.1040 25718TIP3 OH233727 2.754 10.932 4.417 0.1367 0.0730 -0.3843 25718TIP3 H133728 2.687 10.865 4.400 -1.6482 1.8234 -0.6750 25718TIP3 H233729 2.746 10.951 4.510 -0.6011 1.0798 -0.6355 25719TIP3 OH233730 10.873 7.985 3.520 0.6364 -0.1397 0.1994 25719TIP3 H133731 10.810 7.985 3.592 0.6484 0.8688 0.2128 25719TIP3 H233732 10.955 8.016 3.559 0.5620 0.7186 -0.3173 25720TIP3 OH233733 0.253 3.854 0.503 -0.1043 0.1791 -0.1330 25720TIP3 H133734 0.181 3.851 0.566 -0.2467 2.0483 -0.1694 25720TIP3 H233735 0.306 3.929 0.530 -0.3524 1.2638 -2.4293 25721TIP3 OH233736 1.712 7.136 11.328 0.3813 0.6237 -0.5251 25721TIP3 H133737 1.803 7.144 11.301 0.6041 0.3969 0.1496 25721TIP3 H233738 1.683 7.053 11.289 0.4422 0.7210 -0.7827 25722TIP3 OH233739 10.529 9.785 0.859 0.3162 0.2895 -0.0361 25722TIP3 H133740 10.614 9.820 0.832 0.4132 1.4091 1.5459 25722TIP3 H233741 10.467 9.821 0.796 1.1134 -1.7632 -2.1527 25723TIP3 OH233742 10.111 3.047 1.707 0.5660 -0.0994 -0.1395 25723TIP3 H133743 10.053 3.119 1.685 1.3912 0.5197 -0.3401 25723TIP3 H233744 10.197 3.074 1.674 1.2821 -0.3454 1.4421 25724TIP3 OH233745 9.872 0.886 4.592 1.0577 0.4621 -0.1264 25724TIP3 H133746 9.854 0.870 4.684 1.4607 0.6616 -0.0090 25724TIP3 H233747 9.959 0.926 4.591 0.5388 1.6273 -0.4890 25725TIP3 OH233748 11.442 4.840 11.936 -0.1091 0.0417 0.0557 25725TIP3 H133749 11.513 4.864 11.876 -0.5293 1.3161 0.0423 25725TIP3 H233750 11.485 4.820 12.019 0.3921 -0.7675 -0.3919 25726TIP3 OH233751 8.807 5.409 2.549 0.0220 -0.6795 -0.1973 25726TIP3 H133752 8.783 5.435 2.460 -3.9027 -1.3267 0.4638 25726TIP3 H233753 8.736 5.351 2.577 0.3222 0.5700 3.8355 25727TIP3 OH233754 1.050 1.569 4.297 0.1736 -0.7415 0.2950 25727TIP3 H133755 1.032 1.625 4.372 -2.0961 -1.0133 0.0048 25727TIP3 H233756 0.977 1.508 4.294 1.0701 -1.8227 -1.1661 25728TIP3 OH233757 7.280 6.878 2.724 0.2045 0.5097 0.7671 25728TIP3 H133758 7.309 6.969 2.730 1.1472 0.4246 -1.3848 25728TIP3 H233759 7.227 6.864 2.802 1.9785 2.1714 2.3503 25729TIP3 OH233760 10.633 5.903 3.326 0.2568 0.1891 -0.0374 25729TIP3 H133761 10.658 5.955 3.403 0.1105 -0.2108 0.2817 25729TIP3 H233762 10.592 5.824 3.362 -1.6741 0.8972 -0.5402 25730TIP3 OH233763 7.336 9.437 13.227 0.1489 0.5335 -0.4944 25730TIP3 H133764 7.257 9.477 13.191 -0.0137 0.1848 -0.5334 25730TIP3 H233765 7.375 9.391 13.153 -0.9084 -1.3331 0.0210 25731TIP3 OH233766 2.183 7.741 0.037 0.5737 -0.0832 -0.3005 25731TIP3 H133767 2.271 7.753 0.073 1.4941 -1.3119 -1.9818 25731TIP3 H233768 2.141 7.678 0.096 1.5878 -1.0829 -0.6192 25732TIP3 OH233769 9.035 10.302 3.246 -0.3691 -0.0342 0.0570 25732TIP3 H133770 9.007 10.274 3.159 -1.3704 0.0624 0.3413 25732TIP3 H233771 9.128 10.279 3.249 -0.7877 -2.0018 -0.2621 25733TIP3 OH233772 5.238 10.116 4.752 0.0371 -0.5195 -0.1967 25733TIP3 H133773 5.198 10.161 4.677 0.3621 -0.0175 -0.0754 25733TIP3 H233774 5.297 10.052 4.713 -1.0137 -1.3895 -0.3787 25734TIP3 OH233775 5.926 3.401 2.208 -0.0293 -0.3390 0.6087 25734TIP3 H133776 5.837 3.367 2.210 -0.2333 0.1825 0.6192 25734TIP3 H233777 5.928 3.459 2.131 -0.4427 1.5906 1.9801 25735TIP3 OH233778 10.458 8.740 3.703 -0.5175 -0.2634 -0.1088 25735TIP3 H133779 10.461 8.695 3.788 -1.9364 0.6052 0.4524 25735TIP3 H233780 10.516 8.815 3.715 0.1208 -0.7208 -0.2861 25736TIP3 OH233781 7.389 1.435 3.844 -0.2366 -0.3899 0.5111 25736TIP3 H133782 7.407 1.520 3.883 0.1513 -0.3160 0.1796 25736TIP3 H233783 7.468 1.413 3.795 -0.6782 -0.5053 -0.1741 25737TIP3 OH233784 8.073 1.770 10.589 -0.5341 -0.6358 -0.2920 25737TIP3 H133785 8.067 1.717 10.668 -1.0980 0.8196 0.6720 25737TIP3 H233786 8.130 1.843 10.612 -1.0663 0.0529 -1.0695 25738TIP3 OH233787 1.509 9.253 1.939 -0.0268 0.5620 -0.0430 25738TIP3 H133788 1.553 9.183 1.891 -0.6898 0.2423 -0.2004 25738TIP3 H233789 1.565 9.269 2.015 1.1025 1.1676 -0.9701 25739TIP3 OH233790 7.650 7.858 13.500 0.4686 0.5132 0.0354 25739TIP3 H133791 7.710 7.822 13.565 0.6595 -0.1852 -0.5180 25739TIP3 H233792 7.706 7.907 13.440 0.9256 -2.1800 -1.9398 25740TIP3 OH233793 2.168 2.493 13.178 -0.6003 -0.2313 0.2798 25740TIP3 H133794 2.132 2.471 13.264 -0.2915 -2.1674 -0.0337 25740TIP3 H233795 2.108 2.453 13.116 1.1295 -2.1024 -0.2828 25741TIP3 OH233796 7.717 1.592 13.045 0.1383 0.1317 -0.3629 25741TIP3 H133797 7.637 1.631 13.009 -0.0641 -2.0942 -2.6109 25741TIP3 H233798 7.745 1.530 12.979 2.7263 -0.5265 1.2117 25742TIP3 OH233799 6.727 10.323 12.796 -0.1680 -0.6903 0.0088 25742TIP3 H133800 6.715 10.239 12.752 -0.7351 -0.6944 0.1629 25742TIP3 H233801 6.751 10.383 12.725 0.8772 -1.1131 -0.0019 25743TIP3 OH233802 9.773 9.977 11.943 0.1739 0.0410 0.0531 25743TIP3 H133803 9.745 9.959 11.854 -1.2537 1.5766 0.1448 25743TIP3 H233804 9.848 10.036 11.933 2.9756 -3.2488 -0.1630 25744TIP3 OH233805 8.864 8.990 3.823 0.2662 0.5291 -0.3946 25744TIP3 H133806 8.900 8.969 3.737 0.2872 0.4342 -0.3619 25744TIP3 H233807 8.818 9.073 3.809 1.7337 1.4240 -0.1145 25745TIP3 OH233808 3.439 4.616 4.753 0.0514 -0.3036 0.8375 25745TIP3 H133809 3.525 4.657 4.764 -0.1310 -0.3285 2.8977 25745TIP3 H233810 3.441 4.541 4.813 -1.4535 -0.2014 1.0530 25746TIP3 OH233811 0.092 3.038 2.469 -0.0860 0.2329 0.3065 25746TIP3 H133812 0.001 3.067 2.467 0.0387 0.7426 -3.2497 25746TIP3 H233813 0.117 3.045 2.561 -3.4881 0.4224 1.3544 25747TIP3 OH233814 0.993 6.495 1.640 -0.4829 0.3254 0.3587 25747TIP3 H133815 1.083 6.510 1.669 -0.4392 -1.0079 0.9799 25747TIP3 H233816 0.942 6.493 1.722 -1.1602 1.5133 -0.0139 25748TIP3 OH233817 11.516 4.048 1.271 0.3436 0.1489 -0.3754 25748TIP3 H133818 11.550 3.984 1.333 1.1043 0.6926 -0.2261 25748TIP3 H233819 11.422 4.051 1.289 0.4218 -0.3520 0.1347 25749TIP3 OH233820 0.022 11.592 4.139 0.4381 0.2317 -0.2997 25749TIP3 H133821 0.093 11.657 4.138 0.3786 0.3136 0.4124 25749TIP3 H233822 0.033 11.545 4.221 -0.1611 0.0460 -0.3187 25750TIP3 OH233823 5.025 4.497 2.165 -0.1979 0.2037 -0.2417 25750TIP3 H133824 5.002 4.545 2.086 -0.6386 -2.6465 -1.9969 25750TIP3 H233825 4.947 4.504 2.221 -1.9532 -1.8079 -2.2516 25751TIP3 OH233826 3.654 11.374 12.081 0.3290 -0.1772 0.2560 25751TIP3 H133827 3.641 11.410 12.169 0.7756 0.4368 0.0795 25751TIP3 H233828 3.570 11.386 12.037 0.5551 0.9454 0.1031 25752TIP3 OH233829 4.988 5.522 10.098 -0.3845 0.1670 0.3369 25752TIP3 H133830 5.016 5.460 10.031 0.8436 -0.1875 1.1396 25752TIP3 H233831 5.068 5.569 10.122 -0.7328 0.0559 1.7792 25753TIP3 OH233832 1.834 3.317 3.221 -0.6458 -0.2686 -0.0826 25753TIP3 H133833 1.857 3.225 3.227 1.1576 0.2034 1.0214 25753TIP3 H233834 1.840 3.338 3.128 2.6453 -0.4293 0.0032 25754TIP3 OH233835 2.944 7.591 12.008 0.2153 0.0088 0.5478 25754TIP3 H133836 2.979 7.680 11.999 0.7830 -0.1862 0.7894 25754TIP3 H233837 2.881 7.597 12.080 0.2829 0.2086 0.5909 25755TIP3 OH233838 8.190 10.439 13.063 -0.0666 0.0656 0.4915 25755TIP3 H133839 8.122 10.465 13.001 2.5792 -0.1650 -2.8479 25755TIP3 H233840 8.260 10.503 13.050 0.6211 0.0191 3.3926 25756TIP3 OH233841 4.465 11.187 2.712 0.5019 -0.1205 0.1373 25756TIP3 H133842 4.426 11.100 2.726 -1.6233 0.8835 0.8818 25756TIP3 H233843 4.558 11.175 2.732 0.2520 -2.1884 0.3008 25757TIP3 OH233844 11.503 3.967 8.984 -0.0424 0.3364 0.1485 25757TIP3 H133845 11.519 3.882 9.025 -0.9409 1.0223 2.0440 25757TIP3 H233846 11.584 3.987 8.937 0.5547 -1.1101 0.5106 25758TIP3 OH233847 8.020 3.562 0.837 0.3013 -0.2298 -0.4252 25758TIP3 H133848 8.076 3.640 0.841 -0.6127 0.3904 0.6530 25758TIP3 H233849 8.081 3.489 0.852 0.7171 0.5007 1.8421 25759TIP3 OH233850 3.110 9.548 4.128 -0.3504 0.4921 0.5569 25759TIP3 H133851 3.022 9.517 4.148 0.5812 -2.2215 0.7605 25759TIP3 H233852 3.161 9.526 4.206 1.2612 -1.4115 -0.9534 25760TIP3 OH233853 5.192 8.927 9.753 -0.2168 -0.2256 -0.4914 25760TIP3 H133854 5.234 8.888 9.676 -2.0600 -1.4423 -0.9345 25760TIP3 H233855 5.177 8.853 9.812 -0.7994 0.3543 0.0985 25761TIP3 OH233856 1.700 2.974 5.242 -0.6117 0.2912 0.4807 25761TIP3 H133857 1.703 2.909 5.313 -0.1247 -1.4287 -1.0367 25761TIP3 H233858 1.619 2.954 5.195 0.4616 -0.5123 -1.1165 25762TIP3 OH233859 10.192 0.295 3.513 0.8511 -0.1268 -0.4241 25762TIP3 H133860 10.205 0.386 3.487 0.4653 -0.2864 -1.2346 25762TIP3 H233861 10.281 0.258 3.517 0.9630 0.0861 -0.8651 25763TIP3 OH233862 1.229 0.968 10.242 -0.0401 -0.1174 -1.0616 25763TIP3 H133863 1.242 1.009 10.157 -1.0823 0.6877 -0.8472 25763TIP3 H233864 1.149 1.008 10.277 0.6015 -0.0963 0.4891 25764TIP3 OH233865 1.697 8.503 2.077 0.1185 0.4347 0.3197 25764TIP3 H133866 1.708 8.408 2.079 -1.5080 0.1860 -0.6271 25764TIP3 H233867 1.642 8.519 2.001 1.0284 2.2333 -0.0325 25765TIP3 OH233868 6.218 3.330 2.457 0.6294 -0.2883 -0.6174 25765TIP3 H133869 6.306 3.297 2.476 1.7837 2.6042 -0.5085 25765TIP3 H233870 6.228 3.380 2.376 -1.0289 -0.1835 -0.7975 25766TIP3 OH233871 5.564 11.105 5.000 -0.3694 -0.0472 -0.0375 25766TIP3 H133872 5.562 11.164 4.925 2.7620 0.0242 -0.2077 25766TIP3 H233873 5.518 11.151 5.069 -2.0189 0.5280 -1.4422 25767TIP3 OH233874 0.840 0.649 13.585 0.4537 0.5302 -0.6035 25767TIP3 H133875 0.825 0.595 13.507 -1.6079 0.5057 -0.2417 25767TIP3 H233876 0.876 0.731 13.551 -0.8258 0.6899 -1.6621 25768TIP3 OH233877 6.683 4.890 0.698 -0.5607 -0.0568 0.2230 25768TIP3 H133878 6.621 4.842 0.752 -0.5920 0.5398 0.7222 25768TIP3 H233879 6.754 4.913 0.757 -0.4540 0.3417 -0.0572 25769TIP3 OH233880 9.857 9.497 2.675 0.2826 0.8053 -0.0569 25769TIP3 H133881 9.953 9.503 2.668 0.3043 -0.4164 -1.2007 25769TIP3 H233882 9.841 9.478 2.767 1.2778 -0.7017 -0.1560 25770TIP3 OH233883 10.573 3.194 13.391 0.1957 -0.0389 0.2357 25770TIP3 H133884 10.640 3.166 13.453 0.5813 -3.4905 -1.4666 25770TIP3 H233885 10.502 3.130 13.403 0.0548 -0.4804 -2.3674 25771TIP3 OH233886 3.678 2.284 4.492 0.2230 0.3819 0.2104 25771TIP3 H133887 3.761 2.305 4.534 0.2648 -0.7209 0.7105 25771TIP3 H233888 3.637 2.369 4.477 1.4393 0.9387 -0.0539 25772TIP3 OH233889 5.781 3.083 13.524 -0.0461 0.1125 -0.3411 25772TIP3 H133890 5.873 3.087 13.552 0.3247 0.4793 -1.5252 25772TIP3 H233891 5.737 3.149 13.577 -0.3937 -2.4063 2.7612 25773TIP3 OH233892 2.317 11.200 4.205 -0.2626 1.1058 -0.0210 25773TIP3 H133893 2.265 11.193 4.125 -1.6114 1.5134 0.7921 25773TIP3 H233894 2.392 11.142 4.190 -2.1187 -1.3677 -0.3238 25774TIP3 OH233895 3.637 7.650 10.870 -0.4644 -0.2490 0.0616 25774TIP3 H133896 3.550 7.622 10.899 -0.5867 0.0530 -0.0083 25774TIP3 H233897 3.642 7.742 10.894 0.0583 -0.4067 0.5654 25775TIP3 OH233898 10.128 4.900 3.827 -0.2985 -0.6574 0.1290 25775TIP3 H133899 10.166 4.915 3.913 1.9714 0.8509 -1.0382 25775TIP3 H233900 10.036 4.924 3.836 0.7081 3.4280 1.2407 25776TIP3 OH233901 10.038 1.857 5.043 -0.3904 0.3576 0.5791 25776TIP3 H133902 10.046 1.766 5.072 0.2644 0.7347 1.6463 25776TIP3 H233903 9.989 1.852 4.962 1.3078 -1.1445 -0.4313 25777TIP3 OH233904 2.249 1.925 9.721 -0.6189 0.1302 -0.4269 25777TIP3 H133905 2.323 1.982 9.742 0.7771 -2.3189 1.8585 25777TIP3 H233906 2.285 1.862 9.658 0.2130 -2.6092 2.5088 25778TIP3 OH233907 9.876 7.830 13.431 0.0507 -0.3325 -0.4505 25778TIP3 H133908 9.817 7.755 13.440 -0.2794 0.1299 1.6004 25778TIP3 H233909 9.919 7.838 13.516 0.2700 1.6701 -0.7004 25779TIP3 OH233910 9.044 11.435 2.996 0.6451 -0.8158 0.1714 25779TIP3 H133911 9.075 11.520 2.964 -2.4923 0.0131 -0.9980 25779TIP3 H233912 9.023 11.449 3.088 -0.7379 -0.0086 -0.2467 25780TIP3 OH233913 6.100 11.103 12.875 0.7072 0.2952 0.2715 25780TIP3 H133914 6.147 11.086 12.956 2.0492 1.9463 -0.0849 25780TIP3 H233915 6.159 11.072 12.806 0.7525 1.2421 -0.1403 25781TIP3 OH233916 7.999 6.341 3.136 -0.3327 -0.0435 0.3886 25781TIP3 H133917 8.056 6.266 3.119 -0.7256 -0.0855 -0.9071 25781TIP3 H233918 7.931 6.307 3.194 -0.1026 -0.5037 0.3897 25782TIP3 OH233919 2.285 7.913 10.694 -0.5183 0.0386 -0.0402 25782TIP3 H133920 2.211 7.938 10.639 -0.1634 1.2364 -0.0154 25782TIP3 H233921 2.266 7.824 10.721 -1.5625 0.0501 -0.6700 25783TIP3 OH233922 0.942 0.044 2.073 -0.3504 -0.5465 0.1488 25783TIP3 H133923 0.861 0.039 2.123 -0.1573 -0.4963 0.4672 25783TIP3 H233924 0.933 -0.024 2.006 -0.6156 -0.6050 0.2442 25784TIP3 OH233925 1.140 7.371 12.492 0.5340 -0.5346 -0.3719 25784TIP3 H133926 1.201 7.445 12.494 0.2304 -0.2949 0.5672 25784TIP3 H233927 1.119 7.355 12.583 -0.6341 -0.7586 -0.6608 25785TIP3 OH233928 1.187 3.710 0.612 0.1366 -0.0856 0.0189 25785TIP3 H133929 1.260 3.738 0.557 -1.2177 -0.4620 -2.1128 25785TIP3 H233930 1.156 3.791 0.653 0.4066 0.4524 -0.8005 25786TIP3 OH233931 0.510 1.950 1.411 -0.3133 -0.2278 0.1621 25786TIP3 H133932 0.561 2.013 1.362 1.5414 -2.0958 -0.4732 25786TIP3 H233933 0.553 1.866 1.395 -3.3764 -1.9166 -0.1049 25787TIP3 OH233934 9.598 1.733 11.407 0.0516 -0.1594 -0.1024 25787TIP3 H133935 9.631 1.690 11.328 0.6492 1.6722 -0.9020 25787TIP3 H233936 9.583 1.661 11.469 4.5423 -1.2994 -0.0087 25788TIP3 OH233937 0.409 0.306 3.980 0.4158 -0.2730 0.2228 25788TIP3 H133938 0.352 0.380 3.997 1.6473 0.7963 -0.1245 25788TIP3 H233939 0.465 0.335 3.908 -0.0081 -2.0683 -0.8977 25789TIP3 OH233940 9.733 11.137 13.535 0.2683 -0.0124 -0.2533 25789TIP3 H133941 9.812 11.139 13.589 0.5860 1.7486 -0.7127 25789TIP3 H233942 9.684 11.061 13.566 0.7252 0.5658 2.0601 25790TIP3 OH233943 8.166 6.310 9.495 0.6662 -0.5144 0.5140 25790TIP3 H133944 8.130 6.262 9.420 0.4816 2.3274 -1.3902 25790TIP3 H233945 8.090 6.330 9.549 0.7702 -2.4023 1.4289 25791TIP3 OH233946 4.196 0.403 5.318 0.1595 -0.5337 -0.0883 25791TIP3 H133947 4.264 0.470 5.317 -1.2893 1.0595 -2.1644 25791TIP3 H233948 4.114 0.453 5.309 -1.3445 -2.3435 2.3959 25792TIP3 OH233949 7.347 2.232 1.158 -0.4923 -0.4759 -0.1663 25792TIP3 H133950 7.278 2.231 1.092 -1.1275 -0.7724 0.4862 25792TIP3 H233951 7.316 2.294 1.224 1.3204 1.8357 -1.3360 25793TIP3 OH233952 6.284 5.486 3.715 0.4675 0.1655 -0.8967 25793TIP3 H133953 6.372 5.450 3.703 0.1815 -0.5468 -0.8820 25793TIP3 H233954 6.232 5.413 3.748 0.2400 0.9819 0.6701 25794TIP3 OH233955 8.072 5.849 12.036 0.5941 -0.2920 -0.0922 25794TIP3 H133956 8.079 5.849 12.132 -0.1981 0.0629 -0.0290 25794TIP3 H233957 8.019 5.926 12.016 -1.7554 -1.9543 -0.6232 25795TIP3 OH233958 10.759 10.649 9.697 -0.1239 0.5423 -0.2908 25795TIP3 H133959 10.801 10.563 9.704 -1.0663 0.0576 -0.3953 25795TIP3 H233960 10.830 10.710 9.680 0.3950 -0.4299 -1.7198 25796TIP3 OH233961 11.086 2.621 12.169 -0.3434 -0.0671 -0.0263 25796TIP3 H133962 11.129 2.694 12.124 -2.3501 0.7595 -0.7166 25796TIP3 H233963 11.148 2.596 12.238 1.1708 1.0934 -0.8863 25797TIP3 OH233964 4.069 9.298 2.221 0.4521 -0.0804 -0.1518 25797TIP3 H133965 4.089 9.207 2.242 1.3515 0.0795 -0.2781 25797TIP3 H233966 4.153 9.335 2.193 0.1061 0.7985 -0.0512 25798TIP3 OH233967 7.672 8.076 1.804 0.2504 -0.0968 0.0895 25798TIP3 H133968 7.596 8.109 1.852 0.8157 -0.8505 1.5473 25798TIP3 H233969 7.747 8.104 1.855 0.8385 -1.4942 0.0165 25799TIP3 OH233970 3.059 9.952 1.470 0.1134 -0.5599 -0.3519 25799TIP3 H133971 3.090 9.862 1.466 0.5094 -0.4838 0.7236 25799TIP3 H233972 3.073 9.978 1.561 0.9981 0.9384 -0.8849 25800TIP3 OH233973 5.456 9.469 1.362 0.1287 0.2026 0.2467 25800TIP3 H133974 5.372 9.507 1.338 0.3549 -0.4926 -1.8757 25800TIP3 H233975 5.438 9.417 1.440 -0.3207 3.9838 2.9217 25801TIP3 OH233976 2.565 7.694 11.375 0.3710 0.1135 0.1849 25801TIP3 H133977 2.642 7.726 11.328 1.2998 0.7493 2.0533 25801TIP3 H233978 2.560 7.601 11.353 2.2369 -0.1472 0.7451 25802TIP3 OH233979 10.033 4.713 13.069 0.0048 -0.1707 -0.1465 25802TIP3 H133980 9.962 4.651 13.087 -1.8789 1.0352 -2.7812 25802TIP3 H233981 10.030 4.775 13.142 -0.4224 -1.1305 0.6847 25803TIP3 OH233982 11.569 7.488 12.755 -0.4817 0.2474 0.1014 25803TIP3 H133983 11.542 7.423 12.690 -0.3521 1.6226 -1.3828 25803TIP3 H233984 11.665 7.490 12.749 -0.4013 -0.3560 1.0866 25804TIP3 OH233985 7.824 2.926 10.030 0.2225 0.2239 0.0255 25804TIP3 H133986 7.789 3.003 9.986 0.2682 0.2918 0.1086 25804TIP3 H233987 7.857 2.871 9.958 -1.6072 -0.6492 -0.2045 25805TIP3 OH233988 0.618 8.536 11.376 -0.2726 -0.2221 -0.2107 25805TIP3 H133989 0.707 8.527 11.341 -0.5290 0.0516 -0.9389 25805TIP3 H233990 0.598 8.629 11.366 -1.0818 -0.4787 -1.1379 25806TIP3 OH233991 3.075 6.860 11.878 0.2265 -0.2494 0.0593 25806TIP3 H133992 2.979 6.867 11.874 0.2136 -0.3340 0.2058 25806TIP3 H233993 3.091 6.772 11.910 0.2893 0.5178 2.3785 25807TIP3 OH233994 3.771 7.994 2.468 -0.3905 0.1876 0.0220 25807TIP3 H133995 3.825 7.982 2.546 -0.8940 0.6472 0.4505 25807TIP3 H233996 3.831 8.026 2.401 0.4326 -1.9842 -0.3472 25808TIP3 OH233997 6.133 9.833 11.212 0.1745 -0.0144 0.6571 25808TIP3 H133998 6.191 9.761 11.191 -0.6531 -0.7002 0.6537 25808TIP3 H233999 6.064 9.794 11.265 -1.5284 0.2711 -1.1981 25809TIP3 OH234000 10.502 10.540 12.259 0.0807 0.6457 0.4467 25809TIP3 H134001 10.419 10.529 12.305 0.2847 -1.3552 0.4281 25809TIP3 H234002 10.477 10.574 12.173 -0.8537 -0.6853 0.1413 25810TIP3 OH234003 10.766 1.866 4.233 0.0655 -0.1802 0.5108 25810TIP3 H134004 10.713 1.788 4.252 0.9644 -0.3483 2.6583 25810TIP3 H234005 10.851 1.831 4.207 -0.3067 0.0984 -1.1379 25811TIP3 OH234006 1.455 11.226 9.672 0.5644 -0.0070 -0.6146 25811TIP3 H134007 1.447 11.134 9.647 0.4414 -0.1951 0.1058 25811TIP3 H234008 1.395 11.273 9.614 -0.5635 -0.5693 0.0810 25812TIP3 OH234009 0.160 9.430 10.523 -0.2126 0.5188 -0.3437 25812TIP3 H134010 0.160 9.445 10.429 2.5915 0.7795 -0.3806 25812TIP3 H234011 0.090 9.485 10.557 -0.5553 1.2633 -2.1693 25813TIP3 OH234012 2.656 10.923 1.494 0.0530 0.4791 -0.4479 25813TIP3 H134013 2.741 10.941 1.453 0.2450 -0.1381 -0.3365 25813TIP3 H234014 2.678 10.873 1.573 -0.3597 1.0958 0.0585 25814TIP3 OH234015 4.839 11.318 11.446 -0.4980 -0.1873 -0.0658 25814TIP3 H134016 4.826 11.413 11.446 -0.2166 -0.1456 0.4609 25814TIP3 H234017 4.763 11.284 11.493 0.4191 -0.0594 1.5859 25815TIP3 OH234018 1.977 1.298 2.485 -0.5391 0.0610 -0.2005 25815TIP3 H134019 1.979 1.289 2.390 -1.8478 1.2939 -0.3790 25815TIP3 H234020 1.981 1.208 2.519 -2.1860 -0.5425 -1.4849 25816TIP3 OH234021 3.565 0.873 4.452 0.2172 -0.3921 0.3720 25816TIP3 H134022 3.586 0.951 4.503 0.9160 0.7456 -1.5469 25816TIP3 H234023 3.592 0.800 4.507 1.8121 0.7982 1.2450 25817TIP3 OH234024 8.436 4.412 0.721 -0.5506 0.0602 0.1828 25817TIP3 H134025 8.409 4.324 0.746 -0.6646 0.6727 2.3983 25817TIP3 H234026 8.477 4.448 0.799 0.8730 1.4716 -1.1319 25818TIP3 OH234027 4.723 0.922 12.309 -0.8285 -0.5253 0.2644 25818TIP3 H134028 4.692 0.988 12.371 -1.3042 -1.4168 1.0045 25818TIP3 H234029 4.773 0.860 12.362 -0.3110 -0.7202 -0.4293 25819TIP3 OH234030 10.898 7.899 0.022 -0.0265 -0.0504 -0.4464 25819TIP3 H134031 10.835 7.827 0.026 -2.7050 2.2038 1.5709 25819TIP3 H234032 10.915 7.922 0.113 1.3578 1.4121 -1.0182 25820TIP3 OH234033 8.310 2.561 11.793 -0.3123 0.0255 0.4248 25820TIP3 H134034 8.232 2.592 11.748 0.8141 0.1055 -1.5522 25820TIP3 H234035 8.347 2.639 11.834 0.8694 0.8493 -2.0207 25821TIP3 OH234036 3.691 4.991 0.114 0.2756 -0.2680 -0.0122 25821TIP3 H134037 3.598 5.003 0.129 0.4270 1.1235 -0.0816 25821TIP3 H234038 3.699 4.902 0.080 -1.0296 -0.3645 -0.0947 25822TIP3 OH234039 11.492 9.432 13.083 0.5996 -0.2371 0.0573 25822TIP3 H134040 11.578 9.391 13.090 0.6597 -0.3257 -1.0808 25822TIP3 H234041 11.432 9.360 13.066 1.1178 0.1888 -5.4594 25823TIP3 OH234042 3.897 11.457 12.360 -0.2037 -0.0015 -0.4783 25823TIP3 H134043 3.812 11.414 12.345 -0.2892 -0.0291 0.0644 25823TIP3 H234044 3.914 11.504 12.279 -1.1867 0.7505 -0.2689 25824TIP3 OH234045 5.400 9.974 0.302 0.0861 0.4471 0.9844 25824TIP3 H134046 5.472 9.994 0.361 0.6862 -0.8210 0.7157 25824TIP3 H234047 5.364 9.891 0.335 0.4473 -0.3062 -0.3951 25825TIP3 OH234048 8.405 10.602 8.172 -0.0429 0.3220 0.0637 25825TIP3 H134049 8.330 10.645 8.213 0.9054 0.0655 2.2303 25825TIP3 H234050 8.475 10.668 8.172 -0.0795 0.3939 -1.4387 25826TIP3 OH234051 3.862 3.635 3.224 -0.2182 -0.1118 0.2869 25826TIP3 H134052 3.824 3.719 3.252 -0.5488 -0.0281 -0.3798 25826TIP3 H234053 3.927 3.614 3.291 -0.2262 0.6155 0.5315 25827TIP3 OH234054 5.112 3.498 9.170 0.2690 0.8707 0.3053 25827TIP3 H134055 5.144 3.581 9.136 3.7028 -0.5854 -0.4563 25827TIP3 H234056 5.120 3.438 9.095 0.1446 -0.6360 1.4620 25828TIP3 OH234057 11.369 0.094 12.407 0.1019 0.3078 0.0620 25828TIP3 H134058 11.285 0.135 12.385 0.0359 0.4089 0.5110 25828TIP3 H234059 11.402 0.144 12.481 0.9895 0.8395 -0.6806 25829TIP3 OH234060 2.527 1.494 3.000 -0.3973 -0.1399 0.4322 25829TIP3 H134061 2.438 1.518 2.978 -0.4674 0.2661 1.1384 25829TIP3 H234062 2.548 1.545 3.078 0.0119 -1.1591 1.0149 25830TIP3 OH234063 1.491 5.108 12.674 0.2388 0.2805 0.2125 25830TIP3 H134064 1.553 5.072 12.610 -0.5659 -2.0384 0.6264 25830TIP3 H234065 1.538 5.108 12.757 0.4545 0.8170 0.0903 25831TIP3 OH234066 3.538 2.232 2.481 -0.5984 -0.3629 0.6270 25831TIP3 H134067 3.502 2.250 2.393 1.4245 -0.4434 -0.2671 25831TIP3 H234068 3.628 2.205 2.465 -0.4522 -1.2702 2.7059 25832TIP3 OH234069 8.424 8.601 2.172 -0.2977 -0.0877 -0.0860 25832TIP3 H134070 8.388 8.689 2.183 -0.8201 -0.4952 2.1167 25832TIP3 H234071 8.516 8.615 2.153 -0.6119 0.9265 -0.9689 25833TIP3 OH234072 10.376 1.766 9.537 -0.6930 -0.5448 -0.3237 25833TIP3 H134073 10.437 1.719 9.594 -1.6499 0.1745 1.3322 25833TIP3 H234074 10.350 1.701 9.472 1.0015 -1.1643 -0.4396 25834TIP3 OH234075 2.573 10.482 0.484 0.4607 0.5763 0.2688 25834TIP3 H134076 2.638 10.503 0.551 0.4172 1.0384 0.1719 25834TIP3 H234077 2.499 10.541 0.503 1.0747 1.8674 -1.1223 25835TIP3 OH234078 6.432 8.955 12.689 0.1266 -0.3882 0.2714 25835TIP3 H134079 6.392 8.869 12.677 1.1255 -1.1688 2.0020 25835TIP3 H234080 6.396 9.009 12.619 -0.2808 -2.2958 -1.0780 25836TIP3 OH234081 0.012 4.634 2.823 -0.5189 0.0281 0.1768 25836TIP3 H134082 0.033 4.724 2.851 0.1045 -0.4505 1.2947 25836TIP3 H234083 0.090 4.607 2.774 -0.4614 -0.1149 0.3493 25837TIP3 OH234084 2.326 10.609 0.572 -0.1380 -0.8556 -0.2099 25837TIP3 H134085 2.327 10.613 0.668 -0.3576 -2.0813 -0.1329 25837TIP3 H234086 2.270 10.682 0.546 -0.8243 -1.0529 0.6499 25838TIP3 OH234087 2.802 7.610 4.785 -0.4551 -0.3925 -0.4116 25838TIP3 H134088 2.883 7.562 4.770 -0.6870 -1.6309 1.7976 25838TIP3 H234089 2.753 7.555 4.846 -1.5889 1.7734 0.7463 25839TIP3 OH234090 2.065 4.297 2.048 -0.3812 -0.4278 -0.5582 25839TIP3 H134091 2.003 4.269 1.981 -1.0452 0.1102 -0.1790 25839TIP3 H234092 2.136 4.232 2.044 -1.6863 -1.9385 0.0579 25840TIP3 OH234093 11.474 1.969 4.800 0.1942 0.6147 0.5721 25840TIP3 H134094 11.427 2.052 4.798 0.1733 0.6195 0.9883 25840TIP3 H234095 11.540 1.981 4.869 2.1072 1.2898 -1.2665 25841TIP3 OH234096 2.649 8.563 11.319 -0.4645 -0.2649 0.0973 25841TIP3 H134097 2.685 8.504 11.384 -0.2787 -0.3970 -0.1265 25841TIP3 H234098 2.558 8.577 11.347 0.1702 1.3070 1.5488 25842TIP3 OH234099 4.146 0.438 12.526 0.2804 -0.1037 0.5771 25842TIP3 H134100 4.215 0.497 12.558 1.1318 -1.0719 0.5699 25842TIP3 H234101 4.069 0.494 12.518 1.5662 1.5477 -1.5264 25843TIP3 OH234102 2.735 1.705 12.377 -0.0794 0.1572 -0.4575 25843TIP3 H134103 2.658 1.654 12.353 -0.6196 -0.3502 1.9880 25843TIP3 H234104 2.791 1.642 12.424 1.8683 0.5080 -2.1743 25844TIP3 OH234105 3.620 7.681 3.028 0.0665 0.5865 0.1647 25844TIP3 H134106 3.658 7.718 3.108 0.8786 0.5301 -0.1885 25844TIP3 H234107 3.663 7.729 2.957 1.6284 -1.4372 -0.3342 25845TIP3 OH234108 4.999 6.966 4.097 -0.0810 -0.1618 0.7099 25845TIP3 H134109 5.082 6.930 4.128 -0.6566 -1.2477 1.0234 25845TIP3 H234110 4.932 6.904 4.126 -0.9557 0.3888 -0.0350 25846TIP3 OH234111 6.174 0.491 4.356 0.8189 -0.2339 0.1036 25846TIP3 H134112 6.095 0.520 4.311 -0.0854 -1.5414 0.7898 25846TIP3 H234113 6.237 0.477 4.285 -0.1033 -0.8095 -0.6320 25847TIP3 OH234114 3.529 1.141 0.443 0.3330 -0.3351 -0.0534 25847TIP3 H134115 3.615 1.180 0.459 0.3217 0.4182 -1.6313 25847TIP3 H234116 3.468 1.213 0.455 -0.0499 -0.7755 0.6678 25848TIP3 OH234117 0.681 0.074 3.656 0.2957 0.7450 -0.1648 25848TIP3 H134118 0.666 0.157 3.611 1.2241 0.8996 -0.2269 25848TIP3 H234119 0.607 0.064 3.715 -0.0559 1.3896 -0.4874 25849TIP3 OH234120 7.935 4.126 0.538 0.2888 -0.3460 0.0239 25849TIP3 H134121 7.916 4.047 0.488 -0.0737 -0.1090 -0.2101 25849TIP3 H234122 7.886 4.116 0.619 0.9323 -0.7634 0.3732 25850TIP3 OH234123 2.111 7.940 3.868 -0.3688 0.0059 0.1636 25850TIP3 H134124 2.041 8.001 3.847 -0.3816 -0.4559 -1.2504 25850TIP3 H234125 2.067 7.857 3.883 -0.1625 -0.2688 -0.6526 25851TIP3 OH234126 10.939 9.865 12.325 -0.1240 -0.4294 -0.3797 25851TIP3 H134127 10.863 9.917 12.298 0.9505 1.0334 -0.6800 25851TIP3 H234128 10.924 9.847 12.418 0.5717 2.5024 0.4076 25852TIP3 OH234129 10.981 2.600 2.073 0.3120 0.1913 -0.3080 25852TIP3 H134130 11.015 2.607 2.162 -2.0527 -2.9212 1.0170 25852TIP3 H234131 11.046 2.546 2.028 1.0271 0.9657 -0.2437 25853TIP3 OH234132 5.041 2.746 10.938 -0.2586 0.0281 0.8605 25853TIP3 H134133 5.098 2.790 11.001 0.3712 -0.4644 0.6334 25853TIP3 H234134 5.068 2.655 10.939 0.1629 0.1081 -0.5458 25854TIP3 OH234135 8.458 6.296 2.993 -0.2369 0.5402 -0.0625 25854TIP3 H134136 8.405 6.363 2.949 0.3747 0.9813 -0.1412 25854TIP3 H234137 8.412 6.214 2.975 -2.2463 1.1572 1.9022 25855TIP3 OH234138 9.206 2.234 13.585 0.1046 -0.0932 0.4481 25855TIP3 H134139 9.201 2.232 13.489 -1.2850 -1.9162 0.4952 25855TIP3 H234140 9.229 2.325 13.606 -0.8554 0.6901 -1.5811 25856TIP3 OH234141 8.170 2.329 4.433 -0.2553 -0.3614 -0.3441 25856TIP3 H134142 8.219 2.305 4.354 0.9496 1.9181 -0.3489 25856TIP3 H234143 8.166 2.248 4.484 3.3669 -0.7394 -0.4309 25857TIP3 OH234144 4.070 7.554 0.386 -0.2114 0.0711 0.2076 25857TIP3 H134145 4.076 7.616 0.458 -0.3218 1.4196 -0.8897 25857TIP3 H234146 4.119 7.477 0.416 0.2421 0.8236 1.4754 25858TIP3 OH234147 3.333 8.345 11.304 0.0569 -0.5196 -0.2742 25858TIP3 H134148 3.240 8.329 11.321 -0.3506 1.7415 -0.0500 25858TIP3 H234149 3.336 8.380 11.215 0.5732 0.1452 -0.0090 25859TIP3 OH234150 1.276 0.016 5.172 0.4212 -0.4718 0.5923 25859TIP3 H134151 1.187 0.046 5.156 0.0569 -1.9848 -0.4230 25859TIP3 H234152 1.328 0.096 5.179 -0.6375 0.3991 -1.0998 25860TIP3 OH234153 0.970 0.810 2.167 -0.1300 -0.2254 -0.2759 25860TIP3 H134154 0.986 0.894 2.209 2.2013 -0.1760 -1.1179 25860TIP3 H234155 1.004 0.820 2.078 1.2305 -2.3401 -0.0657 25861TIP3 OH234156 5.555 8.025 4.540 0.7621 -0.3635 0.4541 25861TIP3 H134157 5.462 8.032 4.561 0.3581 0.5771 -1.4509 25861TIP3 H234158 5.569 7.932 4.522 0.2667 -0.5502 0.9914 25862TIP3 OH234159 6.262 8.439 0.414 0.5703 -0.7366 -0.3573 25862TIP3 H134160 6.289 8.347 0.417 1.4286 -0.5145 -1.0423 25862TIP3 H234161 6.177 8.437 0.369 1.1116 -1.0835 -1.3777 25863TIP3 OH234162 3.815 2.746 13.544 0.1591 -0.0591 0.1824 25863TIP3 H134163 3.807 2.839 13.524 0.5826 -0.1264 -0.3189 25863TIP3 H234164 3.905 2.724 13.520 1.3050 0.2046 3.6425 25864TIP3 OH234165 6.104 2.341 12.772 -0.0138 -0.3722 0.5058 25864TIP3 H134166 6.040 2.412 12.776 0.1013 -0.2274 -0.1539 25864TIP3 H234167 6.082 2.292 12.693 0.4959 -0.5091 0.4406 25865TIP3 OH234168 3.319 6.411 1.102 -0.0783 -0.1934 0.6669 25865TIP3 H134169 3.358 6.444 1.183 0.1141 0.0418 0.4814 25865TIP3 H234170 3.393 6.390 1.046 -0.2047 0.6862 0.1397 25866TIP3 OH234171 4.300 11.373 2.604 0.1483 0.1318 0.1210 25866TIP3 H134172 4.391 11.356 2.630 0.3446 2.0193 0.8838 25866TIP3 H234173 4.249 11.347 2.680 0.4022 2.2922 1.0904 25867TIP3 OH234174 8.339 6.114 11.460 0.2245 0.1300 -0.4659 25867TIP3 H134175 8.344 6.052 11.388 1.3268 -2.6219 1.7604 25867TIP3 H234176 8.430 6.124 11.489 -0.3185 -0.5267 1.7301 25868TIP3 OH234177 11.318 11.365 12.027 0.4265 -0.0382 -0.7859 25868TIP3 H134178 11.276 11.424 11.965 -0.1835 1.4318 0.9245 25868TIP3 H234179 11.375 11.422 12.079 0.3489 -1.0725 0.4772 25869TIP3 OH234180 7.928 1.733 1.616 -0.0862 0.3108 0.3929 25869TIP3 H134181 8.004 1.702 1.665 0.7706 1.0309 -0.4418 25869TIP3 H234182 7.913 1.665 1.550 0.5662 0.7231 -0.1852 25870TIP3 OH234183 3.635 9.524 0.875 0.2452 -0.4093 0.2515 25870TIP3 H134184 3.674 9.601 0.917 0.1069 1.4595 -2.7433 25870TIP3 H234185 3.706 9.485 0.825 -0.5566 0.2319 -1.4681 25871TIP3 OH234186 8.238 0.311 3.964 -0.5187 0.2399 -0.4823 25871TIP3 H134187 8.237 0.274 4.052 1.6776 0.9197 -0.1034 25871TIP3 H234188 8.157 0.361 3.958 -0.8595 -0.0894 1.0480 25872TIP3 OH234189 3.554 1.390 12.745 0.3915 -0.6498 0.5097 25872TIP3 H134190 3.543 1.471 12.695 3.4566 0.0219 0.7280 25872TIP3 H234191 3.585 1.418 12.831 0.1352 -2.0093 1.0807 25873TIP3 OH234192 2.781 6.071 2.248 -0.2225 -0.2867 -0.2466 25873TIP3 H134193 2.801 6.149 2.300 -0.3372 -0.2940 -0.1918 25873TIP3 H234194 2.836 6.079 2.171 -1.6866 0.8884 -1.2324 25874TIP3 OH234195 10.739 11.284 9.034 -0.3108 0.1355 -0.0615 25874TIP3 H134196 10.648 11.298 9.009 0.2812 3.4136 -0.8695 25874TIP3 H234197 10.786 11.277 8.951 0.3342 -0.3993 0.3322 25875TIP3 OH234198 0.728 9.550 1.657 0.0731 -0.1061 0.5934 25875TIP3 H134199 0.690 9.637 1.675 1.0937 0.3582 0.5628 25875TIP3 H234200 0.654 9.490 1.668 -0.4748 0.6777 1.4226 25876TIP3 OH234201 10.478 1.355 4.041 0.0040 0.3782 -0.0805 25876TIP3 H134202 10.419 1.315 4.104 -0.7003 0.0747 -0.9150 25876TIP3 H234203 10.475 1.448 4.061 1.0926 0.1431 1.4071 25877TIP3 OH234204 10.414 10.798 2.949 0.1710 -0.0382 -0.3314 25877TIP3 H134205 10.431 10.767 3.038 -2.1096 -0.4218 0.0362 25877TIP3 H234206 10.356 10.732 2.911 0.5141 0.4905 -1.8664 25878TIP3 OH234207 3.730 0.667 1.187 -0.1573 0.6823 -0.3705 25878TIP3 H134208 3.805 0.650 1.243 0.1447 -0.9309 -1.2055 25878TIP3 H234209 3.764 0.659 1.098 -1.2903 -0.0374 -0.7677 25879TIP3 OH234210 6.755 0.540 11.949 -0.3740 -0.0793 -0.1312 25879TIP3 H134211 6.832 0.598 11.952 -1.5066 1.4375 0.6397 25879TIP3 H234212 6.746 0.518 11.856 -0.1355 1.3079 -0.5095 25880TIP3 OH234213 5.943 2.984 11.717 -0.0042 -0.2799 0.3723 25880TIP3 H134214 5.882 2.917 11.687 -0.7589 0.5563 -0.0160 25880TIP3 H234215 6.027 2.938 11.726 -0.7963 -1.5734 1.4543 25881TIP3 OH234216 6.350 7.050 1.337 -0.5086 0.6145 0.2750 25881TIP3 H134217 6.287 7.122 1.329 -1.7102 -0.4785 -0.6287 25881TIP3 H234218 6.435 7.092 1.336 -1.1675 2.3159 3.2000 25882TIP3 OH234219 4.178 9.678 1.432 -0.3886 -0.2691 -0.9021 25882TIP3 H134220 4.174 9.584 1.445 1.7907 -0.4630 -1.1369 25882TIP3 H234221 4.156 9.716 1.517 -0.4928 -1.0175 -0.5935 25883TIP3 OH234222 1.935 9.944 13.439 0.1947 -0.0282 0.1982 25883TIP3 H134223 1.928 9.933 13.534 -0.8677 -1.1769 0.0101 25883TIP3 H234224 2.029 9.939 13.421 0.2451 -2.8426 0.8823 25884TIP3 OH234225 6.794 5.327 1.535 0.1600 -0.6365 0.1879 25884TIP3 H134226 6.762 5.381 1.608 -1.5721 0.1836 -1.1026 25884TIP3 H234227 6.834 5.391 1.476 0.0290 -1.0515 -0.3491 25885TIP3 OH234228 6.474 5.974 10.313 0.0994 -0.4401 0.3321 25885TIP3 H134229 6.542 5.930 10.263 -0.4885 -0.8738 -0.1082 25885TIP3 H234230 6.412 6.005 10.247 -0.0584 0.0776 0.7172 25886TIP3 OH234231 2.226 10.716 2.743 0.4181 0.2698 -0.1417 25886TIP3 H134232 2.317 10.703 2.770 1.4133 1.0467 -2.8377 25886TIP3 H234233 2.194 10.627 2.728 0.2928 -0.0879 1.9399 25887TIP3 OH234234 4.410 9.730 4.681 -0.3219 -0.5270 -0.1964 25887TIP3 H134235 4.475 9.674 4.723 -0.7984 -1.7676 -1.0645 25887TIP3 H234236 4.352 9.670 4.634 -1.1476 0.6592 -0.7690 25888TIP3 OH234237 8.152 10.541 0.949 -0.0106 0.0900 -0.8056 25888TIP3 H134238 8.230 10.597 0.948 0.0736 0.0531 0.7400 25888TIP3 H234239 8.184 10.455 0.919 0.6480 -0.0229 0.1684 25889TIP3 OH234240 9.920 1.407 0.857 0.2237 -0.4720 0.0188 25889TIP3 H134241 9.828 1.383 0.861 -0.2564 0.9951 -1.3652 25889TIP3 H234242 9.928 1.461 0.779 2.2887 -0.6413 0.0486 25890TIP3 OH234243 1.029 8.148 1.047 0.1893 -0.3112 0.3605 25890TIP3 H134244 1.099 8.210 1.030 -1.6856 1.9100 0.2548 25890TIP3 H234245 0.988 8.133 0.962 0.1078 -1.0588 0.5247 25891TIP3 OH234246 2.480 9.612 1.002 -0.1439 -0.3657 0.3061 25891TIP3 H134247 2.547 9.611 0.934 0.0190 1.4835 0.3799 25891TIP3 H234248 2.508 9.681 1.063 0.1440 -2.5060 2.7454 25892TIP3 OH234249 4.080 0.217 2.180 -0.0988 0.3111 0.0128 25892TIP3 H134250 4.046 0.219 2.270 -0.1598 0.2627 -0.0087 25892TIP3 H234251 4.144 0.287 2.177 -0.9959 1.1373 -0.2625 25893TIP3 OH234252 0.288 3.232 0.572 -0.6760 -0.7417 0.2216 25893TIP3 H134253 0.214 3.189 0.614 -0.1320 -1.8262 0.1099 25893TIP3 H234254 0.305 3.181 0.493 -0.8042 0.4449 -0.6024 25894TIP3 OH234255 0.705 1.368 1.786 -0.7992 0.5226 0.0353 25894TIP3 H134256 0.647 1.293 1.780 -3.0822 2.1512 0.3771 25894TIP3 H234257 0.759 1.352 1.863 -1.1877 -0.7767 0.0540 25895TIP3 OH234258 2.046 7.752 0.280 0.1659 -0.2682 -0.0025 25895TIP3 H134259 1.958 7.758 0.243 0.1635 0.1607 0.0638 25895TIP3 H234260 2.057 7.834 0.328 0.2934 -0.6779 0.6729 25896TIP3 OH234261 10.468 10.041 10.621 -0.3490 0.5213 -0.0495 25896TIP3 H134262 10.383 9.998 10.628 0.5304 -1.3114 0.1439 25896TIP3 H234263 10.485 10.075 10.709 -0.8488 0.8226 -0.0694 25897TIP3 OH234264 2.455 1.171 4.061 -0.0104 -0.0101 0.3371 25897TIP3 H134265 2.381 1.123 4.024 -0.4685 0.6300 0.4103 25897TIP3 H234266 2.525 1.106 4.068 -0.6824 -0.7091 0.6241 25898TIP3 OH234267 10.540 5.159 1.464 0.2307 -0.5489 0.5007 25898TIP3 H134268 10.619 5.143 1.515 0.6304 -1.3177 -0.3271 25898TIP3 H234269 10.567 5.143 1.373 -0.4576 0.7907 0.0402 25899TIP3 OH234270 8.553 11.394 4.245 -0.5756 -0.4660 -0.7773 25899TIP3 H134271 8.598 11.313 4.221 -0.9673 -0.6624 -0.8524 25899TIP3 H234272 8.604 11.463 4.201 -2.0386 -0.9176 -3.3790 25900TIP3 OH234273 4.523 11.165 0.392 0.0147 -0.0505 0.6819 25900TIP3 H134274 4.527 11.133 0.302 -1.5695 2.4130 -0.3542 25900TIP3 H234275 4.614 11.173 0.419 0.5032 -1.4274 -0.4321 25901TIP3 OH234276 6.466 9.643 3.483 0.5136 -0.0092 -0.4960 25901TIP3 H134277 6.406 9.691 3.426 -0.2986 -0.2876 0.1108 25901TIP3 H234278 6.513 9.584 3.423 -1.0797 -1.0694 -0.7854 25902TIP3 OH234279 5.151 2.271 2.666 -0.4325 0.4089 -0.0482 25902TIP3 H134280 5.156 2.184 2.704 -1.6015 0.9595 1.4815 25902TIP3 H234281 5.059 2.283 2.645 0.1557 0.1547 -3.1335 25903TIP3 OH234282 2.056 0.372 4.536 -0.1943 -0.2117 0.2825 25903TIP3 H134283 2.000 0.391 4.612 -2.6107 1.7576 -1.8304 25903TIP3 H234284 2.003 0.315 4.481 0.9990 -0.5326 -0.5663 25904TIP3 OH234285 5.457 1.421 3.650 -0.1994 0.3618 -0.2814 25904TIP3 H134286 5.499 1.367 3.717 0.9056 2.0096 0.3882 25904TIP3 H234287 5.426 1.498 3.697 -1.4392 0.5233 -1.2944 25905TIP3 OH234288 8.050 7.146 3.458 -0.0771 -0.1011 1.1041 25905TIP3 H134289 8.122 7.202 3.488 0.3065 0.5673 -0.9181 25905TIP3 H234290 8.026 7.094 3.535 1.9917 0.2684 2.0551 25906TIP3 OH234291 8.045 10.978 2.233 -0.2950 -0.2593 -0.0125 25906TIP3 H134292 8.077 10.964 2.144 -2.1905 -1.1511 -0.5985 25906TIP3 H234293 8.031 10.890 2.268 -2.8807 0.0391 -0.1243 25907TIP3 OH234294 6.611 3.175 9.758 -0.5906 0.2609 0.1182 25907TIP3 H134295 6.536 3.234 9.754 -1.1473 -0.4638 -0.4733 25907TIP3 H234296 6.584 3.098 9.707 0.2252 -0.3792 0.6173 25908TIP3 OH234297 4.599 9.141 2.988 0.0702 -0.2927 0.3350 25908TIP3 H134298 4.597 9.177 2.899 1.4022 0.4891 0.5832 25908TIP3 H234299 4.683 9.172 3.024 -0.7135 -0.0817 2.0784 25909TIP3 OH234300 8.213 11.554 2.491 -0.3621 0.0807 -0.5385 25909TIP3 H134301 8.137 11.497 2.502 0.4339 -1.0926 -0.9326 25909TIP3 H234302 8.286 11.504 2.526 0.5631 0.3472 -2.0097 25910TIP3 OH234303 11.274 9.633 13.440 -0.4641 0.0336 -0.1014 25910TIP3 H134304 11.241 9.554 13.396 -1.1686 0.9021 -1.1974 25910TIP3 H234305 11.360 9.647 13.401 0.3055 -0.9828 1.1523 25911TIP3 OH234306 7.366 8.324 0.214 0.6231 -0.2603 0.5500 25911TIP3 H134307 7.443 8.377 0.196 -0.1203 0.7838 0.3347 25911TIP3 H234308 7.297 8.388 0.234 0.2618 -1.2265 2.5788 25912TIP3 OH234309 11.340 3.408 12.553 -0.2995 -0.0895 -0.1042 25912TIP3 H134310 11.343 3.315 12.575 1.4306 -0.1002 -0.2351 25912TIP3 H234311 11.336 3.453 12.637 0.4316 -0.2717 0.0400 25913TIP3 OH234312 6.955 4.089 12.233 -0.1124 -0.8556 0.1094 25913TIP3 H134313 6.922 4.142 12.160 1.5615 0.3379 0.1682 25913TIP3 H234314 6.880 4.036 12.259 -1.3314 0.1461 -1.1647 25914TIP3 OH234315 3.583 6.240 9.223 -0.2799 0.2055 0.1195 25914TIP3 H134316 3.619 6.154 9.244 -0.8923 -0.1550 -0.2691 25914TIP3 H234317 3.657 6.301 9.235 0.0218 -0.2980 0.8851 25915TIP3 OH234318 3.561 2.933 13.250 -0.2458 -0.2981 -0.3636 25915TIP3 H134319 3.582 2.998 13.182 -0.2946 -0.2388 -0.3227 25915TIP3 H234320 3.467 2.944 13.264 -0.1932 -0.1566 -0.1244 25916TIP3 OH234321 0.055 0.498 2.684 0.3215 -0.1441 0.8781 25916TIP3 H134322 -0.024 0.536 2.722 -0.5578 -0.4238 -0.5841 25916TIP3 H234323 0.046 0.403 2.699 0.3724 -0.1764 0.7072 25917TIP3 OH234324 2.077 7.167 12.599 0.5772 0.5288 -0.3658 25917TIP3 H134325 2.171 7.166 12.616 0.5007 0.3235 0.0461 25917TIP3 H234326 2.038 7.122 12.674 -0.0296 2.4200 0.4930 25918TIP3 OH234327 1.677 6.764 10.734 -0.2701 0.8157 -0.3835 25918TIP3 H134328 1.656 6.738 10.824 -0.3404 0.7460 -0.4198 25918TIP3 H234329 1.596 6.802 10.701 -0.6941 -0.4671 -0.8974 25919TIP3 OH234330 3.420 0.769 0.202 0.1093 -0.0606 0.3173 25919TIP3 H134331 3.481 0.842 0.218 0.2880 -0.6005 2.3451 25919TIP3 H234332 3.353 0.778 0.270 -1.2699 -0.3700 -0.9502 25920TIP3 OH234333 6.962 0.093 4.485 -0.3226 -0.0853 0.0442 25920TIP3 H134334 6.959 0.060 4.395 0.3662 -2.1215 0.7055 25920TIP3 H234335 6.987 0.017 4.537 0.5339 1.3379 1.8189 25921TIP3 OH234336 0.731 3.293 2.339 -0.5036 0.1650 -0.2074 25921TIP3 H134337 0.646 3.317 2.375 0.9724 1.6225 2.6853 25921TIP3 H234338 0.779 3.255 2.412 1.9438 1.0829 -1.2047 25922TIP3 OH234339 3.179 5.442 0.781 0.5351 -0.1359 0.1368 25922TIP3 H134340 3.138 5.418 0.697 -2.0495 0.4510 1.1423 25922TIP3 H234341 3.196 5.358 0.824 0.2112 -0.3932 -0.2287 25923TIP3 OH234342 5.291 2.649 0.407 -0.2521 -0.1852 0.6710 25923TIP3 H134343 5.226 2.676 0.471 -0.2276 0.1347 0.5590 25923TIP3 H234344 5.328 2.730 0.373 1.2305 -0.3531 1.7685 25924TIP3 OH234345 5.336 7.884 3.842 -0.0527 -0.1378 0.1759 25924TIP3 H134346 5.312 7.922 3.926 0.6954 -0.4463 0.5403 25924TIP3 H234347 5.360 7.959 3.787 -1.3994 0.1405 -0.0675 25925TIP3 OH234348 3.729 4.155 2.821 -0.3818 0.2383 -0.2879 25925TIP3 H134349 3.821 4.180 2.818 -0.5236 0.8162 0.0579 25925TIP3 H234350 3.681 4.238 2.814 -0.8640 0.0439 0.5277 25926TIP3 OH234351 9.947 11.163 2.876 -0.0907 0.0243 -0.1601 25926TIP3 H134352 9.961 11.111 2.955 1.0452 0.7652 0.1426 25926TIP3 H234353 9.975 11.106 2.805 -0.1583 -0.2775 0.0508 25927TIP3 OH234354 9.932 7.575 3.182 0.4371 0.1211 0.0283 25927TIP3 H134355 9.969 7.590 3.269 -0.1684 0.3393 0.2566 25927TIP3 H234356 9.841 7.606 3.190 0.5848 0.8235 -0.8812 25928TIP3 OH234357 2.557 5.300 11.049 0.0578 0.4372 0.0596 25928TIP3 H134358 2.467 5.331 11.035 0.0178 0.0976 -0.4583 25928TIP3 H234359 2.547 5.221 11.101 -0.0049 -0.0788 -0.7237 25929TIP3 OH234360 4.841 6.027 1.623 -0.1758 -0.5298 -0.0443 25929TIP3 H134361 4.810 5.967 1.555 0.4179 -0.8832 -0.0092 25929TIP3 H234362 4.763 6.047 1.675 -0.3044 -1.6244 0.2102 25930TIP3 OH234363 1.077 7.276 10.015 0.1424 -0.4187 0.0167 25930TIP3 H134364 1.048 7.272 10.106 -0.0180 -1.6123 -0.0777 25930TIP3 H234365 1.021 7.214 9.969 -0.1408 0.5612 -1.0137 25931TIP3 OH234366 4.876 9.265 0.434 -0.1101 -0.0324 0.0339 25931TIP3 H134367 4.858 9.221 0.517 -2.1066 0.2067 -0.2360 25931TIP3 H234368 4.972 9.273 0.432 0.0244 -0.6157 1.9972 25932TIP3 OH234369 9.294 4.060 1.135 0.4882 -0.3142 0.7218 25932TIP3 H134370 9.318 4.055 1.227 2.5336 -0.3574 0.2376 25932TIP3 H234371 9.314 3.973 1.101 -0.2239 -0.2884 0.2114 25933TIP3 OH234372 9.774 9.320 1.310 -0.1033 0.4272 -0.5213 25933TIP3 H134373 9.831 9.395 1.292 -0.8683 1.7348 2.0061 25933TIP3 H234374 9.833 9.251 1.339 0.3840 1.1479 0.2659 25934TIP3 OH234375 11.395 2.782 1.041 -0.4959 -0.4027 -0.0752 25934TIP3 H134376 11.407 2.805 0.949 -2.8662 3.1727 0.3038 25934TIP3 H234377 11.311 2.735 1.044 1.6692 -4.8471 -0.0768 25935TIP3 OH234378 8.920 7.193 12.642 0.0064 0.5309 0.2556 25935TIP3 H134379 9.006 7.209 12.681 -0.2529 -0.4445 1.2735 25935TIP3 H234380 8.879 7.129 12.700 0.2293 -2.3546 -2.5249 25936TIP3 OH234381 0.063 1.500 9.727 0.0414 -0.1114 -0.1504 25936TIP3 H134382 0.127 1.453 9.780 -1.2488 -1.2472 0.4848 25936TIP3 H234383 -0.001 1.533 9.790 0.1527 1.2861 -0.7328 25937TIP3 OH234384 10.842 2.402 4.168 0.2522 0.1437 -0.0306 25937TIP3 H134385 10.821 2.313 4.198 3.3859 -1.7880 -2.8101 25937TIP3 H234386 10.854 2.451 4.249 -1.2576 -2.0124 1.6468 25938TIP3 OH234387 9.475 2.109 10.265 -0.7980 0.2307 -0.0121 25938TIP3 H134388 9.442 2.059 10.190 -1.1944 -1.3410 1.1586 25938TIP3 H234389 9.422 2.079 10.339 0.4131 0.8230 1.1341 25939TIP3 OH234390 10.212 2.378 1.222 0.4372 -0.3497 0.5914 25939TIP3 H134391 10.218 2.448 1.286 -1.1815 -0.4025 0.8201 25939TIP3 H234392 10.127 2.389 1.180 1.0105 -0.9504 -0.8209 25940TIP3 OH234393 8.930 2.231 11.733 -0.0509 0.4676 -0.1617 25940TIP3 H134394 8.955 2.176 11.659 0.5941 -0.9825 1.0868 25940TIP3 H234395 8.840 2.206 11.752 0.6499 -1.1925 1.2251 25941TIP3 OH234396 7.815 10.279 2.704 -0.2321 -0.0292 0.1434 25941TIP3 H134397 7.812 10.280 2.609 0.1196 0.8560 0.1349 25941TIP3 H234398 7.723 10.283 2.731 -0.5454 -3.1520 -0.1333 25942TIP3 OH234399 0.408 0.813 12.295 -0.7876 0.2640 -0.0474 25942TIP3 H134400 0.432 0.837 12.205 -1.2007 -0.9082 -0.5022 25942TIP3 H234401 0.384 0.720 12.288 -0.1900 -0.0123 1.4072 25943TIP3 OH234402 9.923 6.240 10.867 -0.0422 -0.0164 0.2314 25943TIP3 H134403 9.992 6.281 10.816 -0.8057 -1.5498 -2.2246 25943TIP3 H234404 9.842 6.276 10.831 -0.5957 -0.7938 0.6695 25944TIP3 OH234405 2.928 8.671 1.760 -0.3904 0.0478 0.5351 25944TIP3 H134406 2.868 8.744 1.748 -1.5161 -1.1271 -1.7398 25944TIP3 H234407 2.877 8.594 1.735 2.2641 -0.9209 -2.6508 25945TIP3 OH234408 8.432 0.637 1.745 -0.5684 0.5753 0.2820 25945TIP3 H134409 8.512 0.687 1.763 0.0321 -0.0619 -0.5348 25945TIP3 H234410 8.409 0.661 1.656 -0.0540 -0.8539 -0.2653 25946TIP3 OH234411 1.291 11.163 9.185 -0.2037 0.5743 0.2612 25946TIP3 H134412 1.228 11.164 9.114 0.9110 0.9016 -0.7636 25946TIP3 H234413 1.330 11.076 9.183 2.1695 1.5528 -1.7542 25947TIP3 OH234414 6.576 2.939 11.390 0.0096 0.0134 0.1613 25947TIP3 H134415 6.520 2.915 11.464 -1.8936 -0.2911 -1.3163 25947TIP3 H234416 6.527 2.913 11.313 3.0638 -2.2324 -1.2682 25948TIP3 OH234417 6.315 9.462 5.025 -0.0151 -0.7068 -0.1132 25948TIP3 H134418 6.373 9.525 4.983 0.3148 -1.3008 -0.5591 25948TIP3 H234419 6.227 9.492 5.002 0.0844 0.3590 0.7982 25949TIP3 OH234420 0.897 3.537 13.340 -0.4119 0.5038 -0.1642 25949TIP3 H134421 0.812 3.503 13.367 -0.1545 0.4772 0.6487 25949TIP3 H234422 0.953 3.526 13.417 0.2326 0.8516 -0.5696 25950TIP3 OH234423 4.360 0.361 5.575 -0.8164 -0.8074 0.0918 25950TIP3 H134424 4.340 0.428 5.640 0.5985 -0.9428 0.7097 25950TIP3 H234425 4.283 0.359 5.518 -1.5169 0.2656 0.9561 25951TIP3 OH234426 2.451 2.142 1.916 0.2545 -0.4563 -0.4920 25951TIP3 H134427 2.355 2.147 1.915 0.2004 -0.7053 0.9757 25951TIP3 H234428 2.469 2.048 1.926 0.6001 -0.3112 0.4021 25952TIP3 OH234429 6.796 6.673 13.065 -0.7709 0.2695 -0.2303 25952TIP3 H134430 6.779 6.704 13.154 0.7067 2.3445 -0.5746 25952TIP3 H234431 6.882 6.711 13.043 -0.6619 -0.9852 -2.1885 25953TIP3 OH234432 11.369 1.119 2.012 -0.4891 0.2966 0.0982 25953TIP3 H134433 11.286 1.101 2.056 -0.3590 0.1058 0.2684 25953TIP3 H234434 11.352 1.197 1.959 -1.1267 -0.4649 -0.8362 25954TIP3 OH234435 3.843 1.508 4.839 -0.7458 -0.2325 0.5160 25954TIP3 H134436 3.935 1.513 4.815 -0.5932 -1.5575 0.7653 25954TIP3 H234437 3.815 1.599 4.844 0.6335 0.2028 0.7632 25955TIP3 OH234438 3.136 5.951 1.799 -0.4597 0.1287 0.2445 25955TIP3 H134439 3.109 6.042 1.790 -2.8715 -0.5092 0.3181 25955TIP3 H234440 3.077 5.915 1.866 1.7677 -1.0015 1.7060 25956TIP3 OH234441 8.485 5.205 11.207 0.5162 0.0174 -0.1877 25956TIP3 H134442 8.519 5.182 11.293 0.3942 0.0590 -0.1298 25956TIP3 H234443 8.391 5.218 11.220 0.5086 0.0889 -0.3134 25957TIP3 OH234444 2.960 2.873 10.260 0.2105 0.3452 -0.3494 25957TIP3 H134445 2.875 2.890 10.220 -0.0943 -0.3036 0.0015 25957TIP3 H234446 2.942 2.869 10.354 0.6345 0.2524 -0.2706 25958TIP3 OH234447 10.915 6.400 11.065 0.0381 0.2557 -0.0381 25958TIP3 H134448 10.836 6.452 11.084 -1.5031 -1.4998 -1.2278 25958TIP3 H234449 10.939 6.426 10.976 0.3189 0.1880 0.0180 25959TIP3 OH234450 8.158 9.758 1.877 0.1462 0.3890 0.8345 25959TIP3 H134451 8.145 9.729 1.967 -1.9328 0.1728 0.5073 25959TIP3 H234452 8.080 9.810 1.857 1.3520 1.8369 -0.3088 25960TIP3 OH234453 7.714 10.328 0.788 0.1343 0.6157 -0.1236 25960TIP3 H134454 7.755 10.336 0.875 -1.9630 1.2828 0.8802 25960TIP3 H234455 7.740 10.408 0.742 -0.1130 1.0878 0.5395 25961TIP3 OH234456 3.896 8.695 2.889 1.1099 -0.3020 0.2466 25961TIP3 H134457 3.856 8.774 2.924 -0.8246 -0.7297 -0.8639 25961TIP3 H234458 3.977 8.684 2.939 1.1239 2.0274 0.8226 25962TIP3 OH234459 2.641 9.135 13.271 -0.4833 -0.2429 0.1334 25962TIP3 H134460 2.689 9.118 13.353 -0.2715 -1.1534 -0.1636 25962TIP3 H234461 2.554 9.163 13.299 -0.2999 -0.2072 0.6737 25963TIP3 OH234462 0.772 9.766 2.435 -1.1204 0.3808 0.3799 25963TIP3 H134463 0.687 9.724 2.423 -0.3366 -1.3947 0.7698 25963TIP3 H234464 0.798 9.793 2.347 -0.5025 -2.3357 -0.3587 25964TIP3 OH234465 9.743 0.795 9.774 0.1371 0.3643 0.9454 25964TIP3 H134466 9.651 0.780 9.752 0.2182 0.8477 0.2269 25964TIP3 H234467 9.751 0.891 9.777 0.6041 0.3215 1.0555 25965TIP3 OH234468 3.170 7.490 13.007 -0.0204 0.1032 0.2426 25965TIP3 H134469 3.221 7.414 12.981 1.8281 1.5802 -0.6855 25965TIP3 H234470 3.130 7.465 13.090 1.2454 -1.5557 0.3907 25966TIP3 OH234471 4.086 3.643 0.790 -0.0729 0.5662 -0.0898 25966TIP3 H134472 4.076 3.682 0.703 0.0639 1.1559 0.1478 25966TIP3 H234473 4.154 3.577 0.779 0.8048 1.4577 -0.1901 25967TIP3 OH234474 2.082 8.289 0.280 0.2214 -0.0948 0.0613 25967TIP3 H134475 2.144 8.287 0.208 -0.9334 2.7526 -1.1499 25967TIP3 H234476 2.002 8.326 0.242 -1.0804 -0.3458 2.3626 25968TIP3 OH234477 9.400 3.761 1.795 -0.2104 0.2278 0.3872 25968TIP3 H134478 9.412 3.854 1.818 2.9045 -0.2657 1.2915 25968TIP3 H234479 9.473 3.717 1.839 -2.9295 -3.0753 2.0878 25969TIP3 OH234480 6.973 10.558 11.771 -0.0833 0.4375 0.2550 25969TIP3 H134481 7.026 10.538 11.848 -0.9166 -1.5685 0.3651 25969TIP3 H234482 7.006 10.498 11.704 -0.9100 0.5497 -0.2566 25970TIP3 OH234483 3.825 1.128 2.981 0.2533 0.5550 0.7950 25970TIP3 H134484 3.891 1.178 2.934 1.2135 -0.3053 1.1925 25970TIP3 H234485 3.874 1.061 3.029 -0.8866 0.0036 1.2487 25971TIP3 OH234486 3.398 3.476 2.809 0.1529 0.3766 -0.1934 25971TIP3 H134487 3.351 3.393 2.805 -0.0241 0.5129 -0.9398 25971TIP3 H234488 3.429 3.481 2.900 -0.6528 -0.0506 0.1159 25972TIP3 OH234489 8.855 8.307 11.964 -0.8472 0.4097 -0.3390 25972TIP3 H134490 8.855 8.211 11.969 -0.7059 0.3451 -1.3487 25972TIP3 H234491 8.770 8.329 11.927 -1.1201 0.7185 0.4616 25973TIP3 OH234492 4.954 5.756 9.748 -0.2838 0.9360 0.0350 25973TIP3 H134493 4.859 5.763 9.759 -0.8847 -1.8750 -2.1429 25973TIP3 H234494 4.970 5.792 9.661 0.8451 2.2971 0.7762 25974TIP3 OH234495 10.403 4.917 11.044 -0.3108 0.4563 0.4764 25974TIP3 H134496 10.484 4.874 11.071 0.2630 -0.2470 -2.0470 25974TIP3 H234497 10.334 4.854 11.064 0.0426 0.1122 0.6155 25975TIP3 OH234498 4.354 10.284 1.504 -0.3152 -0.0818 0.2329 25975TIP3 H134499 4.365 10.290 1.599 -0.3307 4.0276 0.1529 25975TIP3 H234500 4.259 10.292 1.491 -0.3344 -0.8610 -0.1421 25976TIP3 OH234501 6.113 2.770 4.632 0.4094 0.3368 0.3635 25976TIP3 H134502 6.041 2.718 4.598 0.5961 0.2644 0.0803 25976TIP3 H234503 6.071 2.848 4.669 0.2443 0.6264 -0.4308 25977TIP3 OH234504 1.052 7.339 1.154 -0.3670 -0.4062 -0.1788 25977TIP3 H134505 1.099 7.374 1.078 -0.0491 0.2836 0.3267 25977TIP3 H234506 1.013 7.257 1.122 -0.8491 0.2340 -1.2859 25978TIP3 OH234507 6.384 2.795 13.608 0.6999 0.7524 0.0455 25978TIP3 H134508 6.436 2.735 13.661 0.2326 -0.7313 -1.0951 25978TIP3 H234509 6.425 2.792 13.521 0.1505 1.4035 -0.2480 25979TIP3 OH234510 8.032 3.471 0.142 0.3082 0.8734 0.0349 25979TIP3 H134511 8.020 3.400 0.205 -0.4324 -0.7607 -1.8317 25979TIP3 H234512 7.981 3.543 0.177 1.4715 0.7190 2.2481 25980TIP3 OH234513 10.427 1.461 11.044 -0.6561 0.4330 0.2052 25980TIP3 H134514 10.351 1.433 11.095 1.2589 -1.9727 1.9719 25980TIP3 H234515 10.493 1.394 11.060 2.6206 3.4485 0.5487 25981TIP3 OH234516 4.969 2.919 2.017 0.3957 -0.8860 0.4501 25981TIP3 H134517 4.900 2.929 1.951 -1.0343 1.1342 2.0906 25981TIP3 H234518 5.049 2.949 1.974 -0.3058 -0.5516 -0.6520 25982TIP3 OH234519 3.588 9.212 2.748 -0.1104 0.2407 0.3329 25982TIP3 H134520 3.538 9.137 2.715 -0.0543 0.9384 -1.4796 25982TIP3 H234521 3.523 9.277 2.772 -0.1356 -0.0770 1.1580 25983TIP3 OH234522 4.511 1.188 3.941 -0.0804 0.2099 0.1203 25983TIP3 H134523 4.418 1.186 3.962 0.1593 0.6274 1.3454 25983TIP3 H234524 4.525 1.113 3.884 -1.6259 1.6339 -2.2625 25984TIP3 OH234525 2.850 7.803 13.419 0.3573 0.2255 -0.2136 25984TIP3 H134526 2.851 7.889 13.461 -1.5763 0.2935 -0.2361 25984TIP3 H234527 2.943 7.783 13.405 0.8565 2.6569 -0.9473 25985TIP3 OH234528 9.375 11.647 3.941 0.0972 0.0440 0.2453 25985TIP3 H134529 9.389 11.596 3.861 -0.4656 0.4412 -0.1106 25985TIP3 H234530 9.348 11.583 4.007 -1.8415 0.0186 -0.5126 25986TIP3 OH234531 0.502 8.917 10.143 0.0389 0.2063 -0.5509 25986TIP3 H134532 0.444 8.986 10.176 -0.7397 -1.0543 0.8302 25986TIP3 H234533 0.509 8.855 10.215 2.9691 0.1728 -0.7377 25987TIP3 OH234534 9.443 7.204 10.798 0.5313 0.2881 0.2691 25987TIP3 H134535 9.370 7.263 10.778 -0.2768 -0.7457 0.0335 25987TIP3 H234536 9.483 7.185 10.713 -0.0772 -0.5645 0.1589 25988TIP3 OH234537 6.841 0.424 3.449 -0.2689 -0.5184 -0.3817 25988TIP3 H134538 6.894 0.495 3.484 1.6555 -1.6326 -0.8890 25988TIP3 H234539 6.824 0.448 3.358 0.3048 -0.6556 -0.5272 25989TIP3 OH234540 11.214 4.219 4.532 0.7314 -0.3063 -0.0023 25989TIP3 H134541 11.291 4.162 4.537 -0.4571 -2.0827 -1.0335 25989TIP3 H234542 11.150 4.177 4.590 1.4445 2.8676 3.4661 25990TIP3 OH234543 10.002 2.362 3.902 -0.0977 -0.2955 0.5241 25990TIP3 H134544 9.913 2.339 3.929 -0.0495 -0.3765 0.6137 25990TIP3 H234545 10.028 2.292 3.842 -0.4178 0.1807 -0.1934 25991TIP3 OH234546 5.646 2.555 3.342 0.5158 -0.2031 -0.2420 25991TIP3 H134547 5.583 2.488 3.314 -0.9949 0.8547 0.5512 25991TIP3 H234548 5.686 2.519 3.421 1.2594 -1.0605 -0.9780 25992TIP3 OH234549 5.416 7.211 4.075 -0.2749 -0.0601 -0.4926 25992TIP3 H134550 5.351 7.143 4.092 -0.1654 -0.1785 -0.5458 25992TIP3 H234551 5.496 7.163 4.054 0.1807 0.0530 0.8321 25993TIP3 OH234552 10.044 8.535 12.255 0.2726 -0.5311 0.0303 25993TIP3 H134553 9.954 8.503 12.250 0.1351 -0.7324 2.6963 25993TIP3 H234554 10.088 8.490 12.182 -0.7738 -4.0221 1.3213 25994TIP3 OH234555 7.438 3.554 4.204 -0.2717 -0.1620 0.0325 25994TIP3 H134556 7.488 3.636 4.205 -1.1968 0.4200 -0.3217 25994TIP3 H234557 7.493 3.492 4.252 -0.3204 1.1181 1.8473 25995TIP3 OH234558 0.996 9.187 1.886 0.5327 0.3976 -0.0028 25995TIP3 H134559 0.932 9.136 1.935 0.4664 0.7636 0.2972 25995TIP3 H234560 1.072 9.130 1.880 0.2864 0.0741 -0.1005 25996TIP3 OH234561 3.287 4.165 4.168 0.2676 -0.1596 0.3287 25996TIP3 H134562 3.336 4.100 4.120 0.1882 1.0218 -1.4494 25996TIP3 H234563 3.353 4.215 4.216 0.3978 -1.0270 1.0684 25997TIP3 OH234564 6.636 10.554 12.947 -0.3711 0.1670 0.0547 25997TIP3 H134565 6.633 10.467 12.907 1.3408 1.0127 -2.0753 25997TIP3 H234566 6.722 10.558 12.989 0.0750 1.2603 -0.9354 25998TIP3 OH234567 1.889 4.216 12.147 -0.2178 -0.3819 -0.3090 25998TIP3 H134568 1.874 4.306 12.116 0.8787 0.1221 0.5579 25998TIP3 H234569 1.804 4.173 12.136 -0.4972 0.4508 -1.7216 25999TIP3 OH234570 3.861 7.157 3.799 0.2771 0.5715 -0.2957 25999TIP3 H134571 3.955 7.141 3.807 0.6726 1.6068 -2.2403 25999TIP3 H234572 3.832 7.094 3.733 -0.2482 0.7020 -0.1927 26000TIP3 OH234573 5.478 1.269 4.405 -0.0988 0.0482 0.4492 26000TIP3 H134574 5.443 1.298 4.489 0.4958 2.1304 0.0275 26000TIP3 H234575 5.442 1.181 4.394 -0.9074 0.0586 2.4514 26001TIP3 OH234576 1.065 6.843 12.575 -0.1147 -0.0453 0.0636 26001TIP3 H134577 1.066 6.755 12.538 -0.5674 -0.1571 0.3048 26001TIP3 H234578 1.118 6.835 12.655 -0.4350 -0.1825 0.2649 26002TIP3 OH234579 3.895 4.790 10.232 0.1058 0.3054 0.1620 26002TIP3 H134580 3.842 4.862 10.198 -0.1742 -0.5431 -1.3276 26002TIP3 H234581 3.980 4.802 10.190 0.4366 0.4489 0.8669 26003TIP3 OH234582 6.055 4.697 13.184 -0.3529 0.3839 -0.3976 26003TIP3 H134583 5.973 4.668 13.224 -0.9374 0.9413 -1.1487 26003TIP3 H234584 6.028 4.762 13.119 0.7766 1.3649 0.0809 26004TIP3 OH234585 6.232 3.941 9.887 -0.3702 0.6561 0.1708 26004TIP3 H134586 6.248 4.015 9.945 0.1137 -0.1516 1.1020 26004TIP3 H234587 6.210 3.980 9.803 -0.6355 1.8526 0.7814 26005TIP3 OH234588 9.110 0.938 4.119 0.8501 0.4006 0.0278 26005TIP3 H134589 9.077 0.848 4.121 1.3873 0.1913 -0.2537 26005TIP3 H234590 9.185 0.936 4.178 -0.2513 1.1295 1.5060 26006TIP3 OH234591 3.340 1.348 0.441 -0.1330 0.4363 0.2314 26006TIP3 H134592 3.282 1.355 0.365 0.0093 -0.0830 0.0715 26006TIP3 H234593 3.283 1.368 0.515 -0.3842 0.4802 0.0302 26007TIP3 OH234594 9.784 10.278 0.658 0.5823 0.7431 -0.1112 26007TIP3 H134595 9.758 10.297 0.568 1.0761 0.6403 -0.2752 26007TIP3 H234596 9.737 10.343 0.710 0.6325 1.0776 -0.4805 26008TIP3 OH234597 10.935 5.468 3.745 -0.0542 -0.8183 0.2850 26008TIP3 H134598 10.843 5.442 3.732 -0.0463 0.1992 -2.5293 26008TIP3 H234599 10.985 5.388 3.730 -0.3917 -0.8416 -0.8467 26009TIP3 OH234600 1.395 3.218 12.024 -0.0866 0.0362 0.2093 26009TIP3 H134601 1.438 3.268 12.094 0.7213 -0.1460 -0.1503 26009TIP3 H234602 1.441 3.244 11.945 -2.3249 1.8384 -0.6127 26010TIP3 OH234603 6.174 2.714 3.466 -0.5345 -0.1819 -0.1743 26010TIP3 H134604 6.083 2.703 3.492 -0.4600 -0.0605 0.1403 26010TIP3 H234605 6.189 2.644 3.402 -0.8335 -0.2326 -0.1896 26011TIP3 OH234606 4.453 5.841 0.544 0.1359 0.3418 -0.0916 26011TIP3 H134607 4.444 5.785 0.621 0.6397 0.7138 0.2526 26011TIP3 H234608 4.412 5.924 0.570 -0.0009 0.3564 -0.3493 26012TIP3 OH234609 11.301 9.687 11.512 0.6658 0.3281 0.0733 26012TIP3 H134610 11.363 9.748 11.472 0.1901 0.5235 -0.3890 26012TIP3 H234611 11.272 9.730 11.592 1.1932 0.1928 0.3402 26013TIP3 OH234612 0.638 3.139 0.365 -0.5290 0.1739 -0.3169 26013TIP3 H134613 0.708 3.183 0.318 -0.0462 0.2124 0.4247 26013TIP3 H234614 0.677 3.057 0.394 -1.4137 -0.7844 -1.6823 26014TIP3 OH234615 0.083 0.740 4.245 -0.2580 0.0735 -0.4736 26014TIP3 H134616 0.026 0.717 4.171 -0.5619 2.0735 -0.9264 26014TIP3 H234617 0.072 0.667 4.306 -0.0082 -1.6424 -2.3506 26015TIP3 OH234618 4.253 4.374 11.242 0.0004 -0.5845 0.1471 26015TIP3 H134619 4.302 4.318 11.182 0.5758 1.3951 -1.3523 26015TIP3 H234620 4.226 4.449 11.188 1.0010 1.5918 2.4480 26016TIP3 OH234621 10.672 8.456 0.119 -0.1335 0.2994 0.1418 26016TIP3 H134622 10.747 8.398 0.134 0.0022 0.4988 0.2351 26016TIP3 H234623 10.697 8.508 0.042 0.4857 1.4506 1.0913 26017TIP3 OH234624 1.031 10.401 3.948 -0.2937 0.4004 0.1750 26017TIP3 H134625 1.077 10.335 4.000 -1.6481 0.1752 1.1517 26017TIP3 H234626 1.018 10.473 4.009 -1.8183 0.1801 0.1350 26018TIP3 OH234627 0.973 1.833 3.998 0.0081 -0.0528 -0.1519 26018TIP3 H134628 0.981 1.927 4.014 -0.7624 0.5799 -2.8645 26018TIP3 H234629 0.930 1.827 3.912 -0.9300 -2.9004 0.4073 26019TIP3 OH234630 2.721 2.286 11.704 -0.4603 -0.1235 0.0379 26019TIP3 H134631 2.751 2.281 11.794 -1.5771 0.5156 0.4696 26019TIP3 H234632 2.641 2.339 11.708 0.1243 0.9682 -1.4783 26020TIP3 OH234633 4.625 2.286 13.021 -0.2352 0.6125 -0.2358 26020TIP3 H134634 4.582 2.290 13.106 0.7097 0.1417 0.2867 26020TIP3 H234635 4.655 2.196 13.014 -1.1057 0.4050 -1.4955 26021TIP3 OH234636 6.708 10.470 12.558 -0.4195 0.0794 0.3747 26021TIP3 H134637 6.628 10.517 12.583 -0.2626 0.4794 0.1166 26021TIP3 H234638 6.695 10.448 12.466 -0.8462 -1.1013 0.6896 26022TIP3 OH234639 11.565 7.494 2.295 -0.3686 0.2829 0.1542 26022TIP3 H134640 11.475 7.526 2.299 -0.2987 0.3816 0.9519 26022TIP3 H234641 11.577 7.471 2.202 -1.2110 0.2600 0.0379 26023TIP3 OH234642 1.371 10.242 10.372 -0.0069 0.3675 0.0350 26023TIP3 H134643 1.408 10.268 10.288 -0.4185 -0.6129 -0.4731 26023TIP3 H234644 1.397 10.150 10.382 -0.5504 0.2747 0.6468 26024TIP3 OH234645 11.033 1.241 13.098 0.4096 0.3285 0.1132 26024TIP3 H134646 11.058 1.329 13.127 -0.0051 1.2637 -2.1675 26024TIP3 H234647 11.116 1.198 13.078 0.5558 1.3321 -1.6943 26025TIP3 OH234648 10.604 11.398 2.375 -0.1551 -0.1285 -0.0143 26025TIP3 H134649 10.619 11.303 2.372 -0.1333 -0.1095 -2.4317 26025TIP3 H234650 10.561 11.418 2.292 0.7646 2.1303 -0.0151 26026TIP3 OH234651 9.398 5.878 12.570 -0.0357 0.2261 -0.8063 26026TIP3 H134652 9.428 5.855 12.658 -0.5873 -1.4315 -1.0300 26026TIP3 H234653 9.452 5.827 12.511 -1.9051 -1.3237 -1.2821 26027TIP3 OH234654 0.855 6.531 10.953 -0.2010 0.1720 -0.5395 26027TIP3 H134655 0.922 6.559 10.891 -1.0093 2.0053 -0.6429 26027TIP3 H234656 0.903 6.517 11.035 0.5784 -0.4709 -1.0856 26028TIP3 OH234657 1.589 4.834 10.619 0.0537 -0.2898 -0.5414 26028TIP3 H134658 1.546 4.768 10.674 0.5203 -1.2497 -1.3031 26028TIP3 H234659 1.647 4.880 10.680 -1.7566 0.8206 0.4326 26029TIP3 OH234660 7.652 8.295 13.055 -0.0422 0.2467 -1.0969 26029TIP3 H134661 7.569 8.268 13.016 -0.8063 0.1203 0.5219 26029TIP3 H234662 7.627 8.362 13.119 0.9640 -0.5738 0.1918 26030TIP3 OH234663 3.665 1.087 1.565 -0.9158 -0.2520 0.1814 26030TIP3 H134664 3.719 1.014 1.535 -1.1695 -0.3610 -0.0151 26030TIP3 H234665 3.581 1.047 1.588 -0.8057 -0.1347 0.8151 26031TIP3 OH234666 8.386 6.951 9.763 -0.8172 -0.2294 -0.3146 26031TIP3 H134667 8.319 7.017 9.781 -1.1364 -1.1459 2.2945 26031TIP3 H234668 8.422 6.929 9.849 1.0062 -1.6835 -1.3685 26032TIP3 OH234669 1.157 9.336 2.843 -0.3752 0.4675 0.0946 26032TIP3 H134670 1.125 9.340 2.933 0.8136 -1.0196 0.6442 26032TIP3 H234671 1.092 9.282 2.797 1.2215 -2.7528 1.2594 26033TIP3 OH234672 5.723 2.907 9.777 0.8045 0.6479 -0.6634 26033TIP3 H134673 5.655 2.851 9.815 0.3861 -1.3536 -3.9568 26033TIP3 H234674 5.677 2.986 9.749 0.6680 1.0611 0.6688 26034TIP3 OH234675 3.000 0.923 12.129 -0.2058 -0.2876 0.1367 26034TIP3 H134676 2.947 1.002 12.133 0.0503 -0.0828 -0.4341 26034TIP3 H234677 2.960 0.864 12.193 -1.0254 -0.0897 -0.1895 26035TIP3 OH234678 5.046 9.944 2.804 -0.4583 -0.0389 -0.2638 26035TIP3 H134679 5.131 9.988 2.808 -0.3967 -0.2117 1.1971 26035TIP3 H234680 4.998 9.989 2.735 1.4024 -1.0458 -2.3448 26036TIP3 OH234681 11.220 2.833 5.257 0.4265 -0.2994 0.2787 26036TIP3 H134682 11.270 2.824 5.176 0.2554 0.4913 0.0795 26036TIP3 H234683 11.243 2.919 5.291 -2.2192 0.9762 -0.8357 26037TIP3 OH234684 2.838 2.449 2.426 -0.4901 -0.1260 -0.1496 26037TIP3 H134685 2.898 2.393 2.475 0.2123 1.0672 0.3858 26037TIP3 H234686 2.886 2.530 2.412 -0.8780 -0.1972 -2.3139 26038TIP3 OH234687 7.721 6.685 4.086 -0.6414 0.0136 0.2445 26038TIP3 H134688 7.665 6.633 4.029 -0.1697 -1.8177 1.3682 26038TIP3 H234689 7.663 6.714 4.156 -1.0040 1.4555 -0.6046 26039TIP3 OH234690 8.064 7.386 10.037 -0.6954 0.3213 0.5970 26039TIP3 H134691 8.048 7.477 10.061 -0.2895 0.4901 0.2267 26039TIP3 H234692 8.036 7.380 9.945 0.9238 0.5167 0.0654 26040TIP3 OH234693 6.941 9.310 3.890 -0.3129 -0.1270 0.5976 26040TIP3 H134694 6.993 9.305 3.971 -1.3549 1.5014 1.4235 26040TIP3 H234695 6.987 9.374 3.836 0.1417 -0.8913 0.0646 26041TIP3 OH234696 7.299 1.734 9.031 -0.0351 -0.1589 -0.0681 26041TIP3 H134697 7.227 1.678 9.061 -0.2485 0.4624 0.6146 26041TIP3 H234698 7.357 1.741 9.106 0.2829 0.0696 -0.3342 26042TIP3 OH234699 4.258 10.092 3.020 0.1868 -0.2249 0.3416 26042TIP3 H134700 4.320 10.164 3.008 0.4834 -0.3898 0.8718 26042TIP3 H234701 4.204 10.095 2.941 -0.8406 1.5642 1.0561 26043TIP3 OH234702 6.041 2.315 1.656 -0.6683 0.1159 0.1249 26043TIP3 H134703 6.080 2.374 1.591 0.2911 0.5596 1.0683 26043TIP3 H234704 6.117 2.278 1.702 -1.2938 -1.0526 0.2565 26044TIP3 OH234705 3.711 0.661 1.593 -0.0464 0.2533 -0.6720 26044TIP3 H134706 3.684 0.636 1.681 -2.4047 -2.6636 -2.0342 26044TIP3 H234707 3.806 0.672 1.599 0.1650 -1.9641 1.8522 26045TIP3 OH234708 0.624 3.338 3.256 -0.4880 0.5873 0.2480 26045TIP3 H134709 0.678 3.395 3.311 -0.6162 1.0077 -0.0513 26045TIP3 H234710 0.675 3.325 3.177 -0.6283 0.6167 0.1515 26046TIP3 OH234711 9.010 5.204 11.209 -0.4849 -0.1819 -0.2995 26046TIP3 H134712 9.055 5.192 11.125 -1.2071 -2.4215 -0.4334 26046TIP3 H234713 9.079 5.199 11.275 -0.3265 -3.0221 -0.5380 26047TIP3 OH234714 7.322 2.043 13.613 -0.0308 0.2439 -0.1551 26047TIP3 H134715 7.230 2.046 13.589 0.1618 -0.3449 -1.0371 26047TIP3 H234716 7.347 1.951 13.605 0.3774 0.2179 1.1373 26048TIP3 OH234717 11.511 7.481 4.457 0.2833 -0.3220 -1.0076 26048TIP3 H134718 11.430 7.457 4.502 0.4328 -0.7210 -0.9389 26048TIP3 H234719 11.558 7.535 4.520 1.6765 -2.9751 0.4414 26049TIP3 OH234720 7.592 10.209 8.306 0.0007 0.1041 -0.1941 26049TIP3 H134721 7.542 10.283 8.273 -0.1210 -0.1651 -0.6203 26049TIP3 H234722 7.662 10.248 8.358 0.8026 0.5804 -1.5857 26050TIP3 OH234723 0.774 10.995 2.308 0.0344 -0.4196 -0.2590 26050TIP3 H134724 0.792 11.056 2.379 -1.3805 -0.6009 0.2813 26050TIP3 H234725 0.687 10.961 2.326 0.2829 -1.6767 -1.2207 26051TIP3 OH234726 2.540 2.767 1.866 -0.5705 0.1938 -0.0857 26051TIP3 H134727 2.498 2.826 1.928 0.4425 0.4956 0.3319 26051TIP3 H234728 2.555 2.820 1.788 1.0555 0.7632 0.5638 26052TIP3 OH234729 0.168 9.719 11.885 -0.4780 -0.6141 -0.0201 26052TIP3 H134730 0.161 9.648 11.949 0.6204 -1.1381 -0.4598 26052TIP3 H234731 0.165 9.799 11.937 -2.5753 -0.9065 0.4176 26053TIP3 OH234732 6.006 0.968 1.154 -0.5646 -0.4667 0.8976 26053TIP3 H134733 6.096 0.947 1.128 -0.3298 1.9300 -0.5727 26053TIP3 H234734 5.952 0.910 1.100 0.0820 0.2008 -0.5266 26054TIP3 OH234735 9.704 5.667 13.315 0.3412 -0.2627 -0.3762 26054TIP3 H134736 9.696 5.684 13.409 -2.2019 -0.4873 -0.4757 26054TIP3 H234737 9.661 5.582 13.303 1.6966 -0.8262 -1.6166 26055TIP3 OH234738 3.819 0.901 1.413 -0.0541 0.0621 0.8445 26055TIP3 H134739 3.893 0.959 1.430 -0.4633 0.8808 -0.0483 26055TIP3 H234740 3.859 0.819 1.384 0.5219 0.0095 1.7533 26056TIP3 OH234741 4.222 7.315 0.330 -0.1785 -0.4964 -0.4013 26056TIP3 H134742 4.180 7.239 0.370 0.0231 -1.4275 -1.9066 26056TIP3 H234743 4.180 7.324 0.245 -0.5213 1.3815 -0.0748 26057TIP3 OH234744 1.709 5.824 4.774 -0.3099 -0.2805 -0.6624 26057TIP3 H134745 1.740 5.790 4.858 -0.5127 -1.9687 -1.2421 26057TIP3 H234746 1.790 5.851 4.729 -0.0836 -0.5382 -0.4186 26058TIP3 OH234747 1.971 7.008 4.586 -0.0607 0.6105 0.2357 26058TIP3 H134748 1.983 6.929 4.533 1.9155 -0.0023 1.4824 26058TIP3 H234749 2.036 7.069 4.552 0.3577 0.6627 1.1160 26059TIP3 OH234750 0.122 10.735 0.264 -0.1938 -0.2060 0.1817 26059TIP3 H134751 0.028 10.736 0.244 -0.0887 -1.5035 -0.5253 26059TIP3 H234752 0.164 10.733 0.178 0.4060 -1.5464 0.4671 26060TIP3 OH234753 7.180 4.631 10.703 -0.3338 0.4435 0.0038 26060TIP3 H134754 7.104 4.596 10.656 -1.4705 -0.2899 2.2721 26060TIP3 H234755 7.236 4.555 10.719 0.4131 0.8143 -0.7395 26061TIP3 OH234756 0.461 0.551 1.840 0.3510 0.3840 0.2120 26061TIP3 H134757 0.460 0.572 1.934 1.0749 -1.7681 0.7464 26061TIP3 H234758 0.533 0.489 1.830 -1.2599 -1.3551 -1.3113 26062TIP3 OH234759 9.557 6.905 9.565 0.0584 -0.0242 -0.8230 26062TIP3 H134760 9.547 6.949 9.481 0.4979 -0.2571 -0.9966 26062TIP3 H234761 9.623 6.956 9.612 -1.8618 1.5280 0.3352 26063TIP3 OH234762 9.597 4.284 2.483 0.4667 -0.0441 -0.4176 26063TIP3 H134763 9.550 4.248 2.408 -1.0809 1.6426 -0.3383 26063TIP3 H234764 9.544 4.260 2.559 -0.3223 1.8314 -0.3154 26064TIP3 OH234765 10.769 5.543 12.009 0.3053 -0.0057 -0.5611 26064TIP3 H134766 10.719 5.550 11.928 -2.9603 -0.5099 1.2415 26064TIP3 H234767 10.769 5.632 12.044 0.8039 0.0148 -0.6110 26065TIP3 OH234768 4.353 5.921 11.432 0.2584 0.1829 -0.4005 26065TIP3 H134769 4.342 5.868 11.512 0.7035 -0.2751 -0.6324 26065TIP3 H234770 4.267 5.960 11.417 -0.6873 -2.1087 -1.3738 26066TIP3 OH234771 3.997 1.214 0.889 -0.3906 0.0309 -0.1572 26066TIP3 H134772 3.986 1.119 0.893 0.3111 -0.1493 -1.7744 26066TIP3 H234773 3.995 1.235 0.795 -1.3883 1.7271 0.1935 26067TIP3 OH234774 7.454 2.983 0.149 0.1722 0.3405 0.1275 26067TIP3 H134775 7.441 3.077 0.136 0.2233 0.1839 -1.1041 26067TIP3 H234776 7.514 2.978 0.224 0.4269 1.3022 0.0005 26068TIP3 OH234777 4.821 9.993 1.266 0.1969 0.9720 -0.0578 26068TIP3 H134778 4.828 9.917 1.323 -2.2581 0.1379 -0.7112 26068TIP3 H234779 4.748 9.971 1.207 1.8205 2.2834 -2.7220 26069TIP3 OH234780 4.739 6.427 3.866 0.4626 -0.4576 0.1656 26069TIP3 H134781 4.773 6.512 3.837 1.7513 -0.3716 1.7773 26069TIP3 H234782 4.652 6.446 3.900 -0.8504 -0.4630 -2.8908 26070TIP3 OH234783 11.101 0.198 12.401 -0.1367 -0.0706 0.6251 26070TIP3 H134784 11.068 0.268 12.459 -1.5450 1.2376 -1.6230 26070TIP3 H234785 11.059 0.118 12.434 0.4711 0.3106 2.4409 26071TIP3 OH234786 2.160 7.417 10.521 -0.3527 -0.0350 -0.5019 26071TIP3 H134787 2.205 7.342 10.483 -2.5069 -1.5357 -0.2724 26071TIP3 H234788 2.073 7.417 10.480 -1.1629 1.0130 1.0874 26072TIP3 OH234789 5.407 10.576 0.536 -0.3592 -0.3402 0.1092 26072TIP3 H134790 5.464 10.501 0.521 1.4058 0.8721 0.3983 26072TIP3 H234791 5.438 10.614 0.618 -1.2761 0.6525 0.0263 26073TIP3 OH234792 6.146 5.952 4.270 0.6675 0.5201 0.1897 26073TIP3 H134793 6.168 5.871 4.224 1.1458 -1.0091 2.8996 26073TIP3 H234794 6.209 6.016 4.238 3.1780 -1.3419 1.0529 26074TIP3 OH234795 2.870 0.871 0.089 -0.1547 -0.2705 0.0403 26074TIP3 H134796 2.776 0.861 0.079 -0.1981 1.0830 -1.2397 26074TIP3 H234797 2.887 0.963 0.067 1.5740 -0.7380 -0.7680 26075TIP3 OH234798 0.992 5.409 13.283 0.4114 0.4032 -0.2158 26075TIP3 H134799 0.911 5.443 13.246 -1.1921 -2.6993 0.1143 26075TIP3 H234800 0.991 5.438 13.374 1.5898 3.3510 -1.0088 26076TIP3 OH234801 4.140 11.358 9.167 0.2629 -0.2263 -0.1017 26076TIP3 H134802 4.142 11.395 9.078 -1.6961 2.5080 0.8575 26076TIP3 H234803 4.202 11.412 9.216 2.8154 -2.9276 -0.0457 26077TIP3 OH234804 9.555 5.270 0.907 -0.3559 0.2498 0.0512 26077TIP3 H134805 9.528 5.319 0.829 1.6729 0.2664 -0.7074 26077TIP3 H234806 9.475 5.226 0.937 -1.2138 0.3115 -1.9849 26078TIP3 OH234807 3.079 2.850 4.575 0.4577 -0.0554 -0.1480 26078TIP3 H134808 3.059 2.857 4.668 -1.3852 0.5300 -0.5535 26078TIP3 H234809 3.057 2.936 4.539 1.4264 -0.1825 -1.0903 26079TIP3 OH234810 5.264 11.588 12.458 -0.6737 -0.0203 -0.5173 26079TIP3 H134811 5.291 11.518 12.399 1.1918 0.4602 -0.2948 26079TIP3 H234812 5.346 11.623 12.493 -1.6628 0.2967 1.6782 26080TIP3 OH234813 2.546 6.790 9.803 -0.0048 0.1806 -0.2609 26080TIP3 H134814 2.571 6.810 9.893 0.9643 -0.5155 -0.3583 26080TIP3 H234815 2.629 6.775 9.758 -0.5191 -0.3748 -1.0476 26081TIP3 OH234816 6.964 2.815 3.657 0.2268 -0.0293 0.5555 26081TIP3 H134817 6.910 2.877 3.706 0.8677 -0.4081 1.7798 26081TIP3 H234818 7.014 2.870 3.596 -2.0396 0.2622 -1.1906 26082TIP3 OH234819 1.276 9.886 2.889 -0.3737 -0.5935 0.1179 26082TIP3 H134820 1.306 9.957 2.831 0.8778 -0.0081 1.4047 26082TIP3 H234821 1.274 9.808 2.832 -1.2996 0.3503 -1.2083 26083TIP3 OH234822 1.002 6.317 3.321 -0.3634 -0.0679 0.3948 26083TIP3 H134823 0.960 6.398 3.352 -0.5239 0.4808 -1.1742 26083TIP3 H234824 0.935 6.273 3.270 -0.1807 -1.0789 0.9882 26084TIP3 OH234825 3.710 2.633 12.911 -0.2784 -0.1025 -0.5455 26084TIP3 H134826 3.737 2.659 12.823 -1.3912 -0.1143 -0.9100 26084TIP3 H234827 3.790 2.639 12.964 1.5524 -4.2052 -2.4019 26085TIP3 OH234828 5.752 1.722 3.873 -0.0577 0.7083 -0.2831 26085TIP3 H134829 5.809 1.690 3.804 -0.2935 -0.2932 -0.0207 26085TIP3 H234830 5.695 1.648 3.894 0.4782 0.7589 1.4913 26086TIP3 OH234831 6.011 5.753 4.455 -0.3763 -0.8980 0.3086 26086TIP3 H134832 5.916 5.753 4.450 -0.4152 -4.2498 -3.7375 26086TIP3 H234833 6.038 5.832 4.407 -1.2342 -2.1447 -2.3763 26087TIP3 OH234834 4.122 3.091 12.963 0.2643 -0.0708 0.0051 26087TIP3 H134835 4.063 3.030 12.920 -0.3615 0.1785 0.4994 26087TIP3 H234836 4.068 3.137 13.027 0.5524 1.4866 -0.8082 26088TIP3 OH234837 3.932 7.451 3.213 0.3629 -0.3595 -0.3161 26088TIP3 H134838 3.910 7.545 3.218 -0.5251 -0.5175 -0.9100 26088TIP3 H234839 3.856 7.407 3.251 1.1387 -0.8229 0.7348 26089TIP3 OH234840 10.753 4.005 11.651 0.3856 -0.2294 -0.5187 26089TIP3 H134841 10.676 4.036 11.604 -0.2078 -2.1322 -0.9057 26089TIP3 H234842 10.726 4.001 11.743 -1.1532 -3.7149 -0.9345 26090TIP3 OH234843 8.008 6.292 4.263 0.2202 -0.0876 0.0630 26090TIP3 H134844 7.984 6.342 4.185 -1.2752 -0.6917 0.1052 26090TIP3 H234845 7.965 6.208 4.251 3.4811 -1.8549 -0.5021 26091TIP3 OH234846 8.041 1.738 12.598 -0.6306 -0.0042 -0.1014 26091TIP3 H134847 7.962 1.785 12.571 -0.9574 0.1239 1.0342 26091TIP3 H234848 8.026 1.648 12.573 -1.2989 -0.0442 0.4103 26092TIP3 OH234849 11.290 10.845 13.059 -0.3006 0.4481 -0.2347 26092TIP3 H134850 11.202 10.859 13.094 -0.4299 -0.6261 -0.1206 26092TIP3 H234851 11.348 10.853 13.135 -0.2627 1.3148 -0.3352 26093TIP3 OH234852 6.598 2.251 0.968 0.2512 -0.3216 0.3182 26093TIP3 H134853 6.602 2.233 0.874 -1.5314 0.3232 0.0942 26093TIP3 H234854 6.624 2.168 1.008 1.3380 -0.5209 -0.7134 26094TIP3 OH234855 11.006 10.790 0.414 -0.2688 -0.0104 -0.2100 26094TIP3 H134856 10.922 10.808 0.371 -1.1143 2.0081 2.0725 26094TIP3 H234857 11.064 10.859 0.382 0.6664 -1.4752 -1.8824 26095TIP3 OH234858 7.492 10.850 2.570 0.2470 0.2844 0.1279 26095TIP3 H134859 7.477 10.879 2.660 0.0503 -2.6377 1.1417 26095TIP3 H234860 7.567 10.901 2.540 -1.3017 3.2398 0.9303 26096TIP3 OH234861 4.973 0.184 9.884 -0.1304 -0.5263 -0.2317 26096TIP3 H134862 4.989 0.160 9.975 -0.0831 -0.0271 -0.1053 26096TIP3 H234863 5.009 0.111 9.833 -0.7848 -1.1305 0.1652 26097TIP3 OH234864 11.608 2.257 11.669 0.8286 -0.5260 0.3414 26097TIP3 H134865 11.555 2.321 11.718 1.2375 0.5393 -0.5602 26097TIP3 H234866 11.639 2.196 11.735 1.0302 0.6365 1.3594 26098TIP3 OH234867 8.629 8.284 0.767 -0.2635 -0.1164 0.0711 26098TIP3 H134868 8.650 8.350 0.701 -0.1905 -1.3687 -1.2036 26098TIP3 H234869 8.701 8.289 0.830 -0.5819 1.4250 0.3655 26099TIP3 OH234870 9.867 1.521 10.223 -0.5464 -0.1092 0.1558 26099TIP3 H134871 9.860 1.475 10.140 1.0247 -0.4958 0.2077 26099TIP3 H234872 9.900 1.608 10.199 1.9874 -0.8855 0.4645 26100TIP3 OH234873 7.407 2.078 3.415 0.0694 -0.3839 0.3472 26100TIP3 H134874 7.378 2.063 3.325 1.3675 0.4612 -0.2357 26100TIP3 H234875 7.383 1.998 3.461 1.5671 -1.8671 -1.3217 26101TIP3 OH234876 2.064 8.330 11.542 0.2451 -0.5271 0.0209 26101TIP3 H134877 2.057 8.423 11.520 -0.5595 -0.4525 0.5160 26101TIP3 H234878 1.973 8.300 11.546 0.5020 -1.3456 -0.1673 26102TIP3 OH234879 4.469 8.576 11.453 -1.0625 0.5658 0.0984 26102TIP3 H134880 4.457 8.654 11.400 -1.9409 0.1702 -0.2988 26102TIP3 H234881 4.400 8.580 11.519 -1.0880 0.1407 0.1002 26103TIP3 OH234882 1.090 1.168 9.004 -0.0636 -0.6657 0.5221 26103TIP3 H134883 1.114 1.151 8.913 -2.0415 -0.6765 -0.0550 26103TIP3 H234884 1.078 1.263 9.008 -0.3512 -0.7068 0.6657 26104TIP3 OH234885 3.887 9.252 10.856 0.0375 0.7613 0.0010 26104TIP3 H134886 3.901 9.188 10.786 -0.3284 -0.0560 0.6560 26104TIP3 H234887 3.972 9.259 10.899 0.1563 0.9456 -0.2629 26105TIP3 OH234888 5.506 8.638 12.025 -0.0642 0.0478 -0.3959 26105TIP3 H134889 5.509 8.587 11.944 0.2289 0.7147 -0.8243 26105TIP3 H234890 5.418 8.626 12.059 -0.3230 0.0928 -1.0451 26106TIP3 OH234891 6.583 8.756 12.022 0.1977 0.4907 0.1831 26106TIP3 H134892 6.563 8.714 12.106 0.1034 0.3503 0.0910 26106TIP3 H234893 6.659 8.811 12.040 1.5260 -1.1675 -0.1299 26107TIP3 OH234894 8.312 6.599 2.053 -0.0924 0.1557 -0.0496 26107TIP3 H134895 8.332 6.641 1.970 3.0486 -2.2458 -0.6807 26107TIP3 H234896 8.327 6.505 2.038 0.2079 -0.4290 3.0901 26108TIP3 OH234897 7.496 6.475 11.244 -0.0427 -0.0344 -0.4235 26108TIP3 H134898 7.442 6.429 11.180 -0.2699 0.3808 -0.5291 26108TIP3 H234899 7.543 6.405 11.291 -0.6216 -0.3879 -0.3701 26109TIP3 OH234900 4.349 10.509 0.819 0.1415 0.4072 -0.2114 26109TIP3 H134901 4.326 10.589 0.771 -0.5180 0.1781 -0.2828 26109TIP3 H234902 4.428 10.477 0.776 -0.9519 -0.3186 -1.7885 26110TIP3 OH234903 5.827 9.439 4.147 -0.0411 -0.1148 -0.4868 26110TIP3 H134904 5.746 9.470 4.107 -1.1879 -0.9753 1.0250 26110TIP3 H234905 5.879 9.518 4.161 -1.1240 0.6059 -0.4137 26111TIP3 OH234906 8.042 3.557 4.436 -0.3905 0.2552 0.2639 26111TIP3 H134907 7.953 3.530 4.412 -0.0458 0.5209 -1.4181 26111TIP3 H234908 8.061 3.509 4.517 -1.6785 -0.5827 0.0914 26112TIP3 OH234909 7.836 2.592 0.370 0.1490 -0.8288 0.0791 26112TIP3 H134910 7.911 2.620 0.422 -0.2460 -0.0760 0.2563 26112TIP3 H234911 7.844 2.642 0.288 -0.1478 -0.7664 0.0897 26113TIP3 OH234912 9.177 6.436 5.006 -0.0064 0.0925 -0.3692 26113TIP3 H134913 9.177 6.403 5.096 -0.9279 0.5691 -0.1885 26113TIP3 H234914 9.112 6.506 5.005 1.3056 1.3705 -0.9553 26114TIP3 OH234915 6.750 0.273 2.743 -0.4115 -0.2284 -0.4538 26114TIP3 H134916 6.730 0.180 2.745 0.2867 -0.4259 -1.6975 26114TIP3 H234917 6.787 0.291 2.830 0.5935 -1.3965 -0.6091 26115TIP3 OH234918 4.650 1.592 8.849 -0.0468 -0.3049 -0.2203 26115TIP3 H134919 4.743 1.594 8.827 0.0375 -0.8259 0.0644 26115TIP3 H234920 4.606 1.626 8.771 0.4586 1.3722 0.1851 26116TIP3 OH234921 9.256 3.936 2.209 0.1515 0.0571 -0.2244 26116TIP3 H134922 9.183 3.876 2.192 -0.3526 0.5285 0.2168 26116TIP3 H234923 9.334 3.881 2.205 -0.1623 -0.3242 -1.4165 26117TIP3 OH234924 8.952 7.796 12.011 0.1199 -0.8829 0.1636 26117TIP3 H134925 8.891 7.722 12.020 0.8507 -1.5939 -0.5587 26117TIP3 H234926 9.000 7.797 12.094 0.5683 -1.6572 -0.0727 26118TIP3 OH234927 3.072 4.149 13.143 0.0004 -0.4789 -0.2935 26118TIP3 H134928 3.045 4.209 13.213 -1.8645 -0.2672 -1.1513 26118TIP3 H234929 3.104 4.071 13.190 -2.4055 -0.8755 0.8606 26119TIP3 OH234930 2.066 2.128 1.453 0.0901 -0.1189 -0.4309 26119TIP3 H134931 2.038 2.202 1.400 -2.8304 -0.2728 0.6935 26119TIP3 H234932 1.994 2.115 1.516 1.0451 -3.1310 0.2112 26120TIP3 OH234933 3.651 1.616 5.005 0.4647 0.0846 -0.0125 26120TIP3 H134934 3.590 1.654 4.942 1.6600 1.2734 -0.5128 26120TIP3 H234935 3.697 1.548 4.955 -0.9401 -1.3527 0.5831 26121TIP3 OH234936 6.943 7.805 8.956 -0.1452 -0.1444 0.0799 26121TIP3 H134937 6.850 7.820 8.936 0.2180 -0.2357 -1.9420 26121TIP3 H234938 6.954 7.711 8.949 -0.0485 -0.2275 1.1718 26122TIP3 OH234939 7.286 10.800 11.035 0.2092 0.2380 -0.1299 26122TIP3 H134940 7.373 10.808 10.996 0.7052 -3.7306 -0.2030 26122TIP3 H234941 7.303 10.775 11.126 -0.8248 -0.7725 -0.2012 26123TIP3 OH234942 9.314 5.386 13.580 0.5577 0.3712 -0.4223 26123TIP3 H134943 9.222 5.359 13.571 0.3341 1.1929 -0.7102 26123TIP3 H234944 9.324 5.457 13.517 1.2450 0.6639 0.0064 26124TIP3 OH234945 1.008 1.076 2.227 -0.2278 1.0096 0.2241 26124TIP3 H134946 0.973 1.120 2.305 0.1946 1.7090 0.0202 26124TIP3 H234947 0.986 1.134 2.154 0.8940 1.1968 0.0263 26125TIP3 OH234948 11.328 5.620 9.024 0.0494 0.7017 -0.0849 26125TIP3 H134949 11.374 5.704 9.016 2.4180 -0.4412 0.6049 26125TIP3 H234950 11.287 5.607 8.938 2.8246 0.8460 -1.5438 26126TIP3 OH234951 5.197 8.718 1.075 -0.2936 0.8017 -0.6958 26126TIP3 H134952 5.138 8.682 1.009 0.0536 -0.5102 -0.3156 26126TIP3 H234953 5.148 8.714 1.157 0.0468 0.4237 -0.5098 26127TIP3 OH234954 4.454 7.579 4.111 -0.0149 -0.7822 -0.7323 26127TIP3 H134955 4.360 7.562 4.114 0.2079 -2.0610 -0.3191 26127TIP3 H234956 4.491 7.522 4.179 0.7729 1.9232 1.3099 26128TIP3 OH234957 8.974 10.049 12.950 -0.0853 -0.4622 -0.0820 26128TIP3 H134958 9.001 10.115 12.887 -0.1537 1.0357 1.3726 26128TIP3 H234959 8.896 10.009 12.912 0.8664 -0.8480 -1.7121 26129TIP3 OH234960 3.146 4.967 1.640 -0.3677 0.1787 -0.1662 26129TIP3 H134961 3.178 5.018 1.714 -1.1757 -0.3658 0.5663 26129TIP3 H234962 3.106 5.032 1.582 -0.2996 0.5252 0.1694 26130TIP3 OH234963 6.973 5.107 5.374 0.0774 0.1789 0.5168 26130TIP3 H134964 6.986 5.016 5.348 0.5248 0.4169 -0.0963 26130TIP3 H234965 6.886 5.108 5.415 0.1599 -0.5617 0.7254 26131TIP3 OH234966 6.013 11.403 1.659 -0.0858 0.0267 0.1849 26131TIP3 H134967 5.944 11.464 1.682 0.0368 0.7651 -1.3339 26131TIP3 H234968 5.980 11.356 1.583 0.9244 0.1339 -0.3358 26132TIP3 OH234969 8.133 1.811 4.999 -0.0419 -0.7093 -0.2948 26132TIP3 H134970 8.112 1.742 5.061 -0.1574 0.3376 0.8740 26132TIP3 H234971 8.049 1.849 4.975 0.1531 0.5512 0.9133 26133TIP3 OH234972 4.010 6.178 3.486 -0.1333 -0.3429 0.7238 26133TIP3 H134973 4.050 6.246 3.432 -0.6525 1.0646 2.0561 26133TIP3 H234974 3.931 6.219 3.522 0.9677 -0.6717 3.7459 26134TIP3 OH234975 11.367 8.900 10.924 -0.0477 -0.5107 0.0331 26134TIP3 H134976 11.296 8.955 10.891 1.4897 0.8367 -1.1537 26134TIP3 H234977 11.446 8.936 10.885 1.3853 -1.6330 1.7434 26135TIP3 OH234978 0.726 7.033 2.594 0.5593 0.1275 -0.4672 26135TIP3 H134979 0.721 6.983 2.675 0.0290 -0.1151 -0.6446 26135TIP3 H234980 0.807 7.002 2.552 1.9104 1.6863 0.8766 26136TIP3 OH234981 2.852 10.713 9.932 0.4453 -0.7072 0.1162 26136TIP3 H134982 2.869 10.655 10.006 0.8775 0.9366 1.3716 26136TIP3 H234983 2.892 10.669 9.857 0.1638 -2.3247 0.8781 26137TIP3 OH234984 6.931 11.204 10.416 0.5657 -0.1979 0.4233 26137TIP3 H134985 7.007 11.202 10.473 0.4401 3.0066 0.8831 26137TIP3 H234986 6.868 11.260 10.461 -1.1808 -0.9148 -0.9823 26138TIP3 OH234987 3.551 2.955 0.793 0.5135 0.5840 -0.4159 26138TIP3 H134988 3.585 2.976 0.706 -0.8203 -0.7487 -1.3089 26138TIP3 H234989 3.457 2.946 0.780 0.4914 -1.5766 0.7165 26139TIP3 OH234990 2.762 3.957 1.370 0.0270 0.5612 -0.2578 26139TIP3 H134991 2.722 4.015 1.435 -2.2199 -0.7223 -0.3596 26139TIP3 H234992 2.719 3.979 1.288 -2.2233 -2.2513 0.0009 26140TIP3 OH234993 0.834 3.535 4.410 -0.2943 0.7167 0.5632 26140TIP3 H134994 0.908 3.525 4.470 0.2711 -0.8064 -0.3411 26140TIP3 H234995 0.873 3.562 4.327 -0.4740 -1.7593 -0.4110 26141TIP3 OH234996 6.072 4.598 3.152 0.0088 -0.1935 0.5701 26141TIP3 H134997 6.016 4.617 3.077 0.4340 -1.4726 -0.1147 26141TIP3 H234998 6.154 4.643 3.132 0.1954 -0.7055 0.1363 26142TIP3 OH234999 6.971 7.597 2.657 0.2720 0.1389 0.3289 26142TIP3 H135000 6.994 7.672 2.712 -0.2778 -0.5073 1.4796 26142TIP3 H235001 6.970 7.523 2.717 -0.3339 -0.6005 -0.5616 26143TIP3 OH235002 5.546 10.249 1.984 -0.4970 -0.5543 0.2862 26143TIP3 H135003 5.606 10.180 1.955 -1.7575 -1.4875 -0.1935 26143TIP3 H235004 5.463 10.228 1.940 -1.3750 0.2820 1.4965 26144TIP3 OH235005 6.439 8.614 3.556 -0.2993 -0.0110 0.2180 26144TIP3 H135006 6.353 8.626 3.597 -1.2025 -0.3173 -1.4753 26144TIP3 H235007 6.486 8.695 3.573 -1.2256 0.4744 0.5077 26145TIP3 OH235008 10.952 7.901 4.047 -0.0403 0.9002 0.5138 26145TIP3 H135009 10.947 7.944 4.132 -0.1432 0.7554 0.5812 26145TIP3 H235010 11.012 7.955 3.996 -1.0134 1.7657 0.2352 26146TIP3 OH235011 11.157 7.128 0.945 0.4827 -0.8020 -0.1454 26146TIP3 H135012 11.068 7.160 0.955 1.0960 1.2293 -0.7410 26146TIP3 H235013 11.211 7.207 0.939 2.2439 -1.9668 -0.4797 26147TIP3 OH235014 5.974 4.353 2.149 -0.0509 -0.3869 0.3520 26147TIP3 H135015 5.894 4.303 2.163 -0.1372 -0.2140 0.4821 26147TIP3 H235016 6.044 4.288 2.154 -0.2954 -0.8688 -1.6708 26148TIP3 OH235017 3.288 11.364 1.926 0.0679 0.2098 0.0324 26148TIP3 H135018 3.341 11.326 1.996 1.3810 1.6211 -0.1494 26148TIP3 H235019 3.341 11.355 1.848 -1.5528 -1.7176 -0.9316 26149TIP3 OH235020 7.322 8.156 3.387 -0.2659 -0.1051 -0.3021 26149TIP3 H135021 7.397 8.101 3.407 -1.1749 -1.2689 -0.0090 26149TIP3 H235022 7.353 8.245 3.403 0.5219 -0.6684 1.5007 26150TIP3 OH235023 9.721 0.793 2.318 -0.1250 0.1901 -0.5963 26150TIP3 H135024 9.729 0.884 2.346 -1.2605 0.7227 -1.9100 26150TIP3 H235025 9.700 0.745 2.398 3.3059 0.5626 0.7171 26151TIP3 OH235026 3.106 3.041 4.154 0.6417 0.2643 -0.5032 26151TIP3 H135027 3.145 3.128 4.140 -0.6483 0.9737 0.1367 26151TIP3 H235028 3.043 3.032 4.083 -0.1352 0.4100 0.1563 26152TIP3 OH235029 8.890 9.813 3.732 0.1555 0.7945 -0.4909 26152TIP3 H135030 8.863 9.881 3.795 -1.3745 -0.0337 -0.2127 26152TIP3 H235031 8.843 9.834 3.652 0.4925 0.6442 -0.7314 26153TIP3 OH235032 2.842 11.432 2.083 0.3792 -0.5407 -0.8682 26153TIP3 H135033 2.921 11.416 2.135 1.3962 2.0498 -1.4614 26153TIP3 H235034 2.868 11.414 1.993 0.0526 -0.4451 -0.9841 26154TIP3 OH235035 3.060 8.489 2.818 -0.4500 -0.4213 0.3738 26154TIP3 H135036 3.050 8.585 2.814 1.3905 -0.2296 -0.7273 26154TIP3 H235037 2.982 8.456 2.773 0.4574 0.7331 -2.3018 26155TIP3 OH235038 3.990 3.937 0.109 0.3787 -0.0142 0.1769 26155TIP3 H135039 3.988 3.947 0.204 0.5818 1.6051 0.0436 26155TIP3 H235040 4.074 3.974 0.082 0.3535 -0.5085 -0.6340 26156TIP3 OH235041 6.232 2.754 2.167 0.1206 0.6751 -0.5392 26156TIP3 H135042 6.300 2.688 2.150 0.2322 0.1804 1.4991 26156TIP3 H235043 6.161 2.731 2.108 0.9739 -0.0001 -1.3394 26157TIP3 OH235044 7.586 7.684 3.787 0.2683 -0.1798 -0.7558 26157TIP3 H135045 7.497 7.717 3.776 0.0362 -0.2650 0.7133 26157TIP3 H235046 7.586 7.599 3.743 -0.3170 -0.0923 -0.9302 26158TIP3 OH235047 10.803 11.509 11.903 0.2579 0.1656 0.1308 26158TIP3 H135048 10.720 11.509 11.952 0.4383 0.5347 0.4470 26158TIP3 H235049 10.863 11.460 11.959 0.1462 -0.4743 -0.2986 26159TIP3 OH235050 6.997 5.508 3.787 -0.3179 0.2235 -0.2722 26159TIP3 H135051 7.060 5.506 3.859 0.5112 1.1073 -0.9515 26159TIP3 H235052 7.034 5.450 3.721 0.5425 1.8115 -1.2499 26160TIP3 OH235053 0.621 3.658 1.183 -1.1007 -0.1496 0.5842 26160TIP3 H135054 0.538 3.611 1.179 -0.6352 -1.1323 2.0133 26160TIP3 H235055 0.598 3.745 1.216 -2.1908 1.3511 -3.5033 26161TIP3 OH235056 0.505 2.400 4.294 -0.8322 -0.0591 0.2096 26161TIP3 H135057 0.462 2.366 4.215 -0.7705 -0.1086 0.1965 26161TIP3 H235058 0.478 2.340 4.363 0.0177 -0.6939 0.0127 26162TIP3 OH235059 9.829 4.126 3.872 -0.3443 -0.0706 -0.1557 26162TIP3 H135060 9.771 4.148 3.945 -2.4444 -0.2777 -1.6827 26162TIP3 H235061 9.869 4.209 3.847 1.3828 -0.1658 1.9180 26163TIP3 OH235062 9.485 11.495 2.557 -0.4919 -0.4766 -0.1379 26163TIP3 H135063 9.494 11.590 2.566 1.8096 -0.6166 -0.2507 26163TIP3 H235064 9.439 11.467 2.636 3.5400 0.2352 2.7909 26164TIP3 OH235065 6.529 8.704 1.591 0.0215 0.5961 0.1916 26164TIP3 H135066 6.510 8.748 1.508 2.3579 0.4924 -0.4756 26164TIP3 H235067 6.449 8.655 1.611 -1.1175 1.7680 -1.2257 26165TIP3 OH235068 1.969 4.849 0.005 -0.0516 0.7130 -0.0102 26165TIP3 H135069 1.953 4.799 -0.075 2.2248 0.5932 -0.4821 26165TIP3 H235070 1.934 4.795 0.075 -2.2077 0.8795 -0.9033 26166TIP3 OH235071 9.073 0.262 3.503 -1.0295 -0.2758 0.0580 26166TIP3 H135072 8.984 0.254 3.538 -1.6875 1.3062 -1.1161 26166TIP3 H235073 9.078 0.353 3.474 0.5098 -0.7156 -1.1544 26167TIP3 OH235074 7.703 10.706 3.038 0.3289 -0.6045 0.1746 26167TIP3 H135075 7.671 10.620 3.012 0.8469 -0.5711 -0.6187 26167TIP3 H235076 7.741 10.743 2.958 -1.2443 0.9920 0.1016 26168TIP3 OH235077 4.488 0.523 12.367 0.1689 -0.0159 0.0046 26168TIP3 H135078 4.413 0.497 12.314 0.3219 0.0239 -0.2327 26168TIP3 H235079 4.452 0.588 12.428 0.2811 1.0636 -1.0371 26169TIP3 OH235080 8.239 1.193 10.749 0.4363 -0.1006 0.1975 26169TIP3 H135081 8.154 1.187 10.793 -1.0283 0.3783 -2.3020 26169TIP3 H235082 8.256 1.287 10.742 0.5026 -0.1488 -0.4027 26170TIP3 OH235083 1.455 0.792 1.231 0.1998 0.3667 0.1428 26170TIP3 H135084 1.367 0.773 1.265 0.2064 -0.2162 -0.1602 26170TIP3 H235085 1.493 0.706 1.213 0.2827 0.6475 -1.1181 26171TIP3 OH235086 3.126 2.359 8.791 -0.0596 -0.5649 0.0288 26171TIP3 H135087 3.047 2.412 8.790 0.3638 0.0865 -1.2302 26171TIP3 H235088 3.095 2.270 8.773 -0.4145 -0.1299 -1.6807 26172TIP3 OH235089 6.299 2.742 12.224 -0.4744 -0.3924 0.5583 26172TIP3 H135090 6.304 2.659 12.178 3.2370 0.3119 -0.6415 26172TIP3 H235091 6.274 2.806 12.157 1.5042 0.1196 0.2642 26173TIP3 OH235092 4.973 5.729 4.287 0.2887 -0.1982 0.0805 26173TIP3 H135093 5.051 5.741 4.341 -1.1080 1.8667 1.7893 26173TIP3 H235094 4.969 5.806 4.232 0.9230 -1.6304 -2.0798 26174TIP3 OH235095 9.808 4.962 13.119 0.5192 0.3070 -0.3698 26174TIP3 H135096 9.745 4.936 13.186 0.9894 0.9993 0.3560 26174TIP3 H235097 9.891 4.967 13.165 0.9491 0.2719 -1.1277 26175TIP3 OH235098 0.939 11.205 11.849 -0.8309 -0.2362 0.3512 26175TIP3 H135099 0.857 11.217 11.801 -0.8484 0.0418 0.4476 26175TIP3 H235100 0.923 11.244 11.935 0.1948 2.1332 -0.4437 26176TIP3 OH235101 5.240 10.449 10.623 -0.3951 -0.4390 -0.1785 26176TIP3 H135102 5.151 10.484 10.617 0.0222 0.7055 0.2000 26176TIP3 H235103 5.263 10.429 10.532 -0.9550 -0.5672 -0.3013 26177TIP3 OH235104 9.643 1.406 0.274 0.2433 -0.2065 0.2371 26177TIP3 H135105 9.730 1.384 0.308 0.6231 1.4618 0.4255 26177TIP3 H235106 9.603 1.321 0.254 1.4038 -1.0737 1.3972 26178TIP3 OH235107 7.919 4.792 2.983 -0.0906 -0.3531 0.1767 26178TIP3 H135108 7.930 4.759 3.072 -0.2047 -0.8725 0.0049 26178TIP3 H235109 7.997 4.846 2.967 -0.3193 0.1550 0.7638 26179TIP3 OH235110 3.434 11.120 3.656 -0.9643 0.5117 0.2459 26179TIP3 H135111 3.488 11.154 3.585 -2.0772 -0.3903 -1.0628 26179TIP3 H235112 3.369 11.189 3.672 -1.0001 0.5150 0.0819 26180TIP3 OH235113 7.488 1.396 1.879 -0.5790 -0.1226 0.2442 26180TIP3 H135114 7.571 1.349 1.890 -0.4712 0.0064 0.0001 26180TIP3 H235115 7.441 1.348 1.811 -0.5730 -0.0223 0.1678 26181TIP3 OH235116 11.128 8.800 13.340 -0.4324 0.1684 0.0394 26181TIP3 H135117 11.159 8.885 13.371 1.5779 -0.5649 0.2065 26181TIP3 H235118 11.049 8.820 13.289 -0.5529 2.0035 0.8720 26182TIP3 OH235119 8.556 8.216 2.539 -0.0193 0.4599 -0.0505 26182TIP3 H135120 8.591 8.252 2.620 -0.8188 1.6315 -0.2010 26182TIP3 H235121 8.511 8.289 2.497 1.6546 0.2937 -2.3182 26183TIP3 OH235122 2.026 9.540 4.056 0.1822 -0.4486 0.6251 26183TIP3 H135123 1.939 9.571 4.030 0.8198 -0.2861 -1.5231 26183TIP3 H235124 2.010 9.455 4.097 -0.9701 -0.5487 0.0128 26184TIP3 OH235125 8.856 0.109 13.031 0.5278 -0.2453 0.1458 26184TIP3 H135126 8.810 0.057 12.965 0.4736 -1.2298 0.9360 26184TIP3 H235127 8.823 0.198 13.019 1.1250 -0.2470 -1.6721 26185TIP3 OH235128 4.689 0.367 12.248 -0.5134 0.3002 0.1928 26185TIP3 H135129 4.713 0.348 12.339 -2.2552 -1.9468 0.3019 26185TIP3 H235130 4.611 0.422 12.255 0.1973 1.3509 0.0036 26186TIP3 OH235131 1.897 1.213 2.233 0.0917 -0.5981 0.2644 26186TIP3 H135132 1.810 1.201 2.271 -0.3529 -0.5698 -0.7433 26186TIP3 H235133 1.884 1.210 2.139 1.0980 0.0471 0.0858 26187TIP3 OH235134 4.148 11.505 9.917 0.3646 0.3863 -0.1594 26187TIP3 H135135 4.221 11.498 9.855 1.0452 -0.6979 0.7245 26187TIP3 H235136 4.134 11.599 9.926 0.7058 0.5845 -1.4188 26188TIP3 OH235137 0.955 3.776 4.540 -0.2507 0.1132 0.6774 26188TIP3 H135138 0.910 3.725 4.472 0.0616 -0.4829 0.9139 26188TIP3 H235139 0.997 3.848 4.492 -1.1240 0.4660 0.4047 26189TIP3 OH235140 1.175 3.741 0.296 0.3229 0.6010 0.8781 26189TIP3 H135141 1.122 3.821 0.294 0.3256 0.6478 -2.2860 26189TIP3 H235142 1.127 3.682 0.354 -3.4147 0.6119 -1.8321 26190TIP3 OH235143 7.347 0.035 3.393 0.4749 0.4115 0.5572 26190TIP3 H135144 7.300 -0.048 3.389 -0.8500 1.1757 -0.2372 26190TIP3 H235145 7.370 0.045 3.485 0.6176 -0.8123 0.6653 26191TIP3 OH235146 1.249 7.918 0.986 0.3531 0.4778 -0.4330 26191TIP3 H135147 1.170 7.957 1.024 -1.8897 -2.8332 -1.2378 26191TIP3 H235148 1.276 7.979 0.917 -2.1021 1.2612 -0.7868 26192TIP3 OH235149 3.121 1.143 11.585 0.5255 0.6095 -0.1141 26192TIP3 H135150 3.049 1.080 11.594 2.7766 -2.3023 -1.2249 26192TIP3 H235151 3.107 1.183 11.499 0.2101 0.1017 -0.3068 26193TIP3 OH235152 7.472 5.201 0.612 -0.5860 -0.1071 1.0412 26193TIP3 H135153 7.431 5.285 0.633 -0.7387 -0.2632 1.3650 26193TIP3 H235154 7.400 5.138 0.609 -0.2839 -0.6078 2.7402 26194TIP3 OH235155 1.147 7.778 2.183 0.0929 -0.0857 -0.4042 26194TIP3 H135156 1.091 7.701 2.181 0.7374 -0.5476 -1.1236 26194TIP3 H235157 1.136 7.818 2.097 -0.0730 0.5103 -0.1125 26195TIP3 OH235158 2.245 0.012 3.638 0.1696 -0.3321 0.3712 26195TIP3 H135159 2.209 -0.072 3.667 -0.8076 -0.0711 -0.0437 26195TIP3 H235160 2.196 0.077 3.688 -1.3795 0.1169 -1.6032 26196TIP3 OH235161 10.114 0.111 0.730 0.0785 -0.1614 -0.2083 26196TIP3 H135162 10.198 0.148 0.757 0.7026 -0.9605 -0.9952 26196TIP3 H235163 10.108 0.028 0.778 -0.2519 -0.1205 -0.1785 26197TIP3 OH235164 7.845 2.520 12.206 -0.1436 0.4074 -0.3515 26197TIP3 H135165 7.782 2.593 12.204 -0.2863 0.2877 -0.1765 26197TIP3 H235166 7.915 2.549 12.147 -0.3056 0.5916 -0.4595 26198TIP3 OH235167 0.100 8.787 8.382 -0.2720 -0.9552 -0.1185 26198TIP3 H135168 0.010 8.811 8.404 -0.3528 -0.8869 -0.5239 26198TIP3 H235169 0.149 8.869 8.386 -0.3639 -0.8787 -0.5829 26199TIP3 OH235170 8.330 3.591 11.882 0.0881 -0.3469 -0.6969 26199TIP3 H135171 8.392 3.664 11.889 0.0361 -0.2946 -0.7737 26199TIP3 H235172 8.245 3.631 11.901 0.0524 -0.3759 -0.8007 26200TIP3 OH235173 11.367 4.508 3.589 -0.3142 0.0852 -0.6074 26200TIP3 H135174 11.411 4.558 3.519 0.4428 -0.2388 -0.3796 26200TIP3 H235175 11.390 4.554 3.669 1.1878 -1.1124 -0.2876 26201TIP3 OH235176 1.319 3.917 9.137 0.0412 0.1400 -0.0652 26201TIP3 H135177 1.231 3.935 9.105 -0.3631 -1.0193 0.3553 26201TIP3 H235178 1.306 3.858 9.211 1.0885 1.0757 0.9067 26202TIP3 OH235179 8.272 9.842 1.372 0.4694 -0.2685 0.0842 26202TIP3 H135180 8.273 9.750 1.345 -0.6045 -0.4538 0.6118 26202TIP3 H235181 8.347 9.851 1.430 0.0826 -1.0514 0.7298 26203TIP3 OH235182 5.835 5.359 4.290 -0.0409 0.1567 -0.0697 26203TIP3 H135183 5.772 5.425 4.316 0.1946 0.7179 -0.8673 26203TIP3 H235184 5.862 5.317 4.371 -1.5836 -0.2338 0.2675 26204TIP3 OH235185 0.864 5.912 12.870 -0.5163 -0.3362 0.0036 26204TIP3 H135186 0.881 5.869 12.786 0.5242 0.0296 0.0107 26204TIP3 H235187 0.819 5.846 12.922 0.4583 -1.2027 -0.2172 26205TIP3 OH235188 0.800 2.588 2.694 -0.3177 -0.3427 0.4390 26205TIP3 H135189 0.839 2.665 2.736 -0.5462 0.8917 -1.5173 26205TIP3 H235190 0.875 2.539 2.660 -0.2451 -0.2873 0.5187 26206TIP3 OH235191 10.287 9.777 1.070 0.1220 0.0845 0.4419 26206TIP3 H135192 10.342 9.810 0.998 -0.8978 -0.5575 -0.6654 26206TIP3 H235193 10.198 9.798 1.044 -0.3292 -0.9512 1.0927 26207TIP3 OH235194 6.663 0.810 11.199 0.1223 0.2278 -0.1881 26207TIP3 H135195 6.682 0.716 11.195 -0.8844 0.0456 -1.1762 26207TIP3 H235196 6.748 0.852 11.189 0.6735 -0.5662 0.9022 26208TIP3 OH235197 7.946 6.816 4.936 0.5761 -0.0213 -0.6786 26208TIP3 H135198 7.993 6.779 4.861 0.6991 -1.5740 0.1353 26208TIP3 H235199 7.925 6.905 4.909 1.5532 -0.2010 -2.1437 26209TIP3 OH235200 9.832 5.416 0.862 0.7379 0.0623 -0.3735 26209TIP3 H135201 9.817 5.414 0.767 -1.5205 1.2109 -0.0989 26209TIP3 H235202 9.758 5.465 0.897 1.6343 -0.1594 1.9913 26210TIP3 OH235203 1.072 8.427 12.340 -0.0810 0.1756 -0.3833 26210TIP3 H135204 1.082 8.521 12.330 0.8755 0.3212 1.6860 26210TIP3 H235205 0.977 8.412 12.332 -0.0769 0.9967 -2.7262 26211TIP3 OH235206 2.569 7.754 4.850 -0.1852 0.0983 -0.6465 26211TIP3 H135207 2.648 7.714 4.813 -0.6937 -0.2594 -1.3644 26211TIP3 H235208 2.592 7.845 4.864 1.5447 -0.6720 2.4878 26212TIP3 OH235209 2.717 4.592 5.207 -0.0238 -0.0828 0.2569 26212TIP3 H135210 2.734 4.661 5.143 -0.1890 0.3439 0.6727 26212TIP3 H235211 2.732 4.511 5.159 -0.8883 0.2140 -0.5345 26213TIP3 OH235212 11.457 11.213 0.859 -0.1360 -0.5408 0.0679 26213TIP3 H135213 11.535 11.176 0.818 -1.1197 -0.4654 -1.9821 26213TIP3 H235214 11.392 11.142 0.857 -0.5618 -0.1699 0.4563 26214TIP3 OH235215 9.045 9.261 10.544 -0.3030 0.5744 0.0279 26214TIP3 H135216 9.039 9.170 10.574 -0.7523 0.5340 -0.1743 26214TIP3 H235217 9.112 9.259 10.475 0.5655 0.6265 0.8463 26215TIP3 OH235218 4.196 3.227 11.438 -0.4208 -0.2290 0.0804 26215TIP3 H135219 4.220 3.234 11.530 0.4644 1.8557 -0.2544 26215TIP3 H235220 4.279 3.223 11.391 -0.8449 -0.1979 -0.6944 26216TIP3 OH235221 9.597 7.198 12.440 -0.0717 0.2844 0.3079 26216TIP3 H135222 9.536 7.271 12.429 -0.2015 0.1750 0.2928 26216TIP3 H235223 9.675 7.237 12.479 0.3547 0.6602 -0.8950 26217TIP3 OH235224 10.408 2.398 3.814 0.0199 0.1695 -0.0391 26217TIP3 H135225 10.457 2.415 3.895 -0.7953 0.1187 0.4751 26217TIP3 H235226 10.383 2.306 3.819 0.9719 -0.1527 -0.9185 26218TIP3 OH235227 6.473 7.135 12.933 0.4388 -0.0663 -0.0620 26218TIP3 H135228 6.507 7.047 12.945 -1.2211 -0.6619 0.5821 26218TIP3 H235229 6.390 7.123 12.887 -0.0299 1.1096 0.4323 26219TIP3 OH235230 4.194 2.446 0.406 0.9088 0.2059 0.0524 26219TIP3 H135231 4.260 2.506 0.440 -0.4561 1.7207 0.1370 26219TIP3 H235232 4.159 2.403 0.484 -0.7003 2.0913 0.4552 26220TIP3 OH235233 8.355 0.262 3.715 0.5832 -0.0222 -0.5227 26220TIP3 H135234 8.404 0.344 3.719 -1.5899 1.3591 -0.6109 26220TIP3 H235235 8.295 0.266 3.790 -2.8668 0.7995 -3.0997 26221TIP3 OH235236 3.768 11.255 4.140 0.4525 0.0450 0.0915 26221TIP3 H135237 3.749 11.163 4.120 0.0314 0.1372 0.0471 26221TIP3 H235238 3.696 11.303 4.099 -0.0984 0.2853 1.2966 26222TIP3 OH235239 7.604 10.601 2.049 0.0894 0.1043 -0.1867 26222TIP3 H135240 7.552 10.664 2.000 0.6987 0.7965 0.0362 26222TIP3 H235241 7.591 10.518 2.003 -0.1037 0.5480 -0.9512 26223TIP3 OH235242 2.486 9.742 4.457 -0.1110 0.2455 0.8337 26223TIP3 H135243 2.461 9.650 4.469 -0.2724 0.3673 1.4492 26223TIP3 H235244 2.403 9.789 4.455 0.0187 0.6932 3.2480 26224TIP3 OH235245 11.521 4.574 8.387 0.1879 -0.8091 -0.3720 26224TIP3 H135246 11.541 4.499 8.332 0.4532 -0.2380 -1.0674 26224TIP3 H235247 11.556 4.552 8.473 0.4718 -1.3780 -0.6353 26225TIP3 OH235248 4.106 2.623 3.179 -0.4505 -0.3113 0.5240 26225TIP3 H135249 4.067 2.586 3.257 1.1051 -2.0250 0.5436 26225TIP3 H235250 4.096 2.718 3.189 -1.3771 -0.5640 2.1767 26226TIP3 OH235251 9.825 6.676 1.728 -0.7820 0.1483 0.5396 26226TIP3 H135252 9.901 6.689 1.785 -0.8192 0.3055 0.5556 26226TIP3 H235253 9.749 6.691 1.786 -0.8318 -0.3093 0.5987 26227TIP3 OH235254 5.733 5.233 0.709 -0.0761 -0.3892 0.6174 26227TIP3 H135255 5.792 5.165 0.677 1.7978 0.9876 1.0351 26227TIP3 H235256 5.646 5.192 0.705 0.8774 -2.5020 0.0819 26228TIP3 OH235257 2.860 10.213 4.927 0.0979 0.2827 0.0391 26228TIP3 H135258 2.924 10.218 4.997 -1.0959 0.0563 1.1880 26228TIP3 H235259 2.802 10.141 4.953 -0.2419 0.0469 -1.2955 26229TIP3 OH235260 2.760 2.813 3.060 0.1828 -0.1066 -0.0100 26229TIP3 H135261 2.737 2.788 3.150 -0.8761 -1.8047 -0.6967 26229TIP3 H235262 2.682 2.793 3.009 0.6350 1.2157 -1.2664 26230TIP3 OH235263 8.808 8.684 3.429 0.0650 -0.4756 -0.5759 26230TIP3 H135264 8.717 8.686 3.399 0.2783 0.4789 -1.2256 26230TIP3 H235265 8.838 8.774 3.420 1.3066 -0.9124 -1.1141 26231TIP3 OH235266 2.961 0.990 12.807 -0.2879 0.1345 0.6504 26231TIP3 H135267 2.877 0.973 12.848 -0.7759 -2.7054 -1.2582 26231TIP3 H235268 2.944 1.061 12.745 -1.6017 -1.1733 -0.5350 26232TIP3 OH235269 4.240 9.028 1.105 0.5250 -0.3190 -0.1049 26232TIP3 H135270 4.190 8.976 1.042 0.5194 -0.4724 0.0245 26232TIP3 H235271 4.197 9.011 1.189 -0.6428 1.3163 -0.3098 26233TIP3 OH235272 0.202 2.571 10.384 0.1168 -0.1475 0.7045 26233TIP3 H135273 0.148 2.619 10.321 -0.5570 -0.8371 0.7371 26233TIP3 H235274 0.186 2.479 10.363 1.3010 -0.3643 0.7158 26234TIP3 OH235275 6.750 0.954 13.553 0.0476 0.0394 0.1699 26234TIP3 H135276 6.658 0.937 13.573 -0.1085 0.0135 -0.5325 26234TIP3 H235277 6.793 0.869 13.561 -0.5314 -0.5821 -2.2866 26235TIP3 OH235278 -0.001 1.606 3.150 0.0982 -0.7294 -0.2685 26235TIP3 H135279 0.070 1.560 3.106 1.0790 -0.0039 0.5076 26235TIP3 H235280 -0.035 1.668 3.085 4.0621 3.1463 0.8677 26236TIP3 OH235281 8.129 4.347 13.403 -0.1363 0.4389 0.2394 26236TIP3 H135282 8.090 4.284 13.464 -2.2517 0.8538 -0.6064 26236TIP3 H235283 8.167 4.292 13.334 -0.5436 0.0469 0.3190 26237TIP3 OH235284 0.406 1.619 3.991 0.2410 -0.0536 0.5337 26237TIP3 H135285 0.381 1.698 4.039 0.6363 -0.6604 1.7919 26237TIP3 H235286 0.502 1.621 3.989 0.2402 0.5635 -1.3300 26238TIP3 OH235287 4.016 10.256 3.607 -0.3343 -0.4969 -0.2360 26238TIP3 H135288 4.063 10.191 3.555 3.2897 0.7796 1.0864 26238TIP3 H235289 4.011 10.333 3.550 -2.2205 -1.0639 -0.8756 26239TIP3 OH235290 8.108 9.030 2.404 1.0637 1.0016 0.5223 26239TIP3 H135291 8.069 9.082 2.474 -1.5109 -0.7371 0.5076 26239TIP3 H235292 8.088 8.939 2.426 4.4535 -0.0087 -0.0234 26240TIP3 OH235293 6.447 7.947 0.179 -0.4164 -0.7148 0.2372 26240TIP3 H135294 6.522 7.975 0.232 0.3856 0.6518 -1.4944 26240TIP3 H235295 6.389 7.902 0.240 1.4260 -1.0793 1.8099 26241TIP3 OH235296 7.510 10.613 4.524 0.1211 -0.1635 0.0315 26241TIP3 H135297 7.493 10.707 4.529 -1.0794 -0.2599 -1.4645 26241TIP3 H235298 7.525 10.596 4.431 1.6341 -1.2668 0.4333 26242TIP3 OH235299 2.281 0.582 2.813 0.4476 0.4123 -0.5094 26242TIP3 H135300 2.211 0.597 2.877 0.0966 0.9282 -1.0089 26242TIP3 H235301 2.293 0.666 2.770 1.3543 0.3172 -0.4607 26243TIP3 OH235302 4.600 2.101 5.066 -0.5161 -0.6205 -0.1107 26243TIP3 H135303 4.613 2.006 5.057 2.6560 -0.1764 -1.9479 26243TIP3 H235304 4.689 2.135 5.079 -1.5145 2.1691 -0.0453 26244TIP3 OH235305 6.284 5.834 2.206 0.7082 -0.3761 0.4751 26244TIP3 H135306 6.270 5.928 2.216 -0.7171 -0.6923 1.9051 26244TIP3 H235307 6.197 5.796 2.220 1.7068 -2.0729 2.7318 26245TIP3 OH235308 10.170 6.283 0.629 0.4809 0.0973 -0.0134 26245TIP3 H135309 10.221 6.337 0.568 0.3749 0.0918 -0.1088 26245TIP3 H235310 10.144 6.207 0.577 0.3312 0.1263 0.0191 26246TIP3 OH235311 11.483 7.313 2.966 -0.0791 0.1097 0.4321 26246TIP3 H135312 11.537 7.392 2.977 -0.5501 0.6752 -1.0880 26246TIP3 H235313 11.538 7.253 2.916 -0.8753 0.7755 -1.3282 26247TIP3 OH235314 0.647 9.917 3.738 0.2406 -0.2963 0.4107 26247TIP3 H135315 0.644 10.010 3.719 1.8313 -0.2051 0.4756 26247TIP3 H235316 0.588 9.905 3.812 -0.5793 0.5144 -0.0973 26248TIP3 OH235317 7.974 11.479 12.435 -0.0683 0.1317 0.1100 26248TIP3 H135318 8.061 11.512 12.457 0.6401 -1.0844 -0.7283 26248TIP3 H235319 7.942 11.439 12.515 -0.4831 1.8058 0.8249 26249TIP3 OH235320 10.237 9.701 11.155 0.4698 -0.2585 -0.3791 26249TIP3 H135321 10.153 9.668 11.124 0.4996 -0.3576 -0.3566 26249TIP3 H235322 10.299 9.630 11.135 0.0776 -1.4211 2.1985 26250TIP3 OH235323 0.599 11.551 12.260 0.2930 -0.0694 0.0835 26250TIP3 H135324 0.533 11.506 12.207 0.8242 -0.3801 -0.3198 26250TIP3 H235325 0.559 11.557 12.347 -0.5278 0.3186 -0.3100 26251TIP3 OH235326 7.762 9.443 12.191 -0.0262 -0.1711 0.0142 26251TIP3 H135327 7.815 9.363 12.191 -0.8065 -0.7632 2.6801 26251TIP3 H235328 7.739 9.457 12.282 -1.6473 1.9761 -0.6432 26252TIP3 OH235329 2.033 4.640 4.258 -0.2968 -0.0006 0.0828 26252TIP3 H135330 2.057 4.591 4.337 -0.7626 -0.8443 -0.2798 26252TIP3 H235331 1.987 4.717 4.290 -1.9445 -1.1590 0.6095 26253TIP3 OH235332 7.745 5.631 10.377 -0.3850 0.3162 -0.2085 26253TIP3 H135333 7.738 5.726 10.392 1.2576 0.2715 1.2196 26253TIP3 H235334 7.837 5.618 10.353 -0.8603 -0.8041 -1.4716 26254TIP3 OH235335 3.317 1.739 12.501 -0.0893 0.2899 0.1892 26254TIP3 H135336 3.265 1.660 12.487 -0.8131 0.7230 0.4187 26254TIP3 H235337 3.316 1.784 12.417 2.7339 -1.3237 -0.8499 26255TIP3 OH235338 4.069 4.867 2.654 -0.4416 0.3787 -0.1002 26255TIP3 H135339 4.098 4.958 2.655 0.5155 0.0816 -0.2601 26255TIP3 H235340 4.030 4.855 2.567 -0.8261 0.7067 0.0224 26256TIP3 OH235341 3.236 6.509 3.678 0.4799 0.0177 0.1479 26256TIP3 H135342 3.142 6.502 3.664 0.7005 0.4128 -1.8693 26256TIP3 H235343 3.251 6.472 3.765 -1.5180 -0.0603 0.4988 26257TIP3 OH235344 3.744 6.978 3.052 0.3270 -0.6720 -0.7804 26257TIP3 H135345 3.759 7.048 2.988 0.5926 0.5656 0.5794 26257TIP3 H235346 3.817 6.986 3.114 1.9474 -3.9209 -2.0154 26258TIP3 OH235347 9.223 1.470 9.429 0.7380 0.5191 0.4185 26258TIP3 H135348 9.162 1.417 9.481 0.8503 -0.3128 -0.2847 26258TIP3 H235349 9.188 1.467 9.340 2.3293 -0.8162 -0.2131 26259TIP3 OH235350 4.650 7.434 3.027 -0.2146 -0.1145 -0.0000 26259TIP3 H135351 4.581 7.457 2.965 0.1036 0.3032 -0.2087 26259TIP3 H235352 4.646 7.502 3.094 1.6131 1.4260 -1.3254 26260TIP3 OH235353 1.047 6.021 0.304 0.0556 -0.0491 0.1616 26260TIP3 H135354 1.011 6.056 0.386 1.1809 -0.5180 0.8904 26260TIP3 H235355 1.101 5.947 0.332 1.9645 0.9061 -0.7726 26261TIP3 OH235356 4.992 7.252 13.163 -0.0019 0.4542 -0.0207 26261TIP3 H135357 4.899 7.231 13.156 -0.0223 -0.3273 1.7614 26261TIP3 H235358 5.036 7.167 13.156 0.6530 0.9013 -1.5891 26262TIP3 OH235359 5.285 10.066 3.783 0.4162 0.1638 0.6144 26262TIP3 H135360 5.371 10.105 3.766 0.5444 -0.2900 0.2042 26262TIP3 H235361 5.223 10.133 3.755 0.6297 0.7400 1.4773 26263TIP3 OH235362 6.179 7.034 12.960 0.4723 -0.3238 0.4011 26263TIP3 H135363 6.163 7.099 13.028 0.3211 -0.3549 0.3956 26263TIP3 H235364 6.178 7.083 12.878 -2.1867 -0.6658 0.1284 26264TIP3 OH235365 7.014 5.754 3.227 -0.0545 -0.6199 -0.3271 26264TIP3 H135366 6.937 5.723 3.178 -0.1561 1.4072 -1.5746 26264TIP3 H235367 7.088 5.734 3.170 -0.0425 0.5849 -0.7645 26265TIP3 OH235368 8.903 9.350 13.481 0.2048 -0.3670 0.2313 26265TIP3 H135369 8.843 9.333 13.408 -0.8165 1.3821 0.6220 26265TIP3 H235370 8.950 9.429 13.456 -0.7669 0.7587 1.8002 26266TIP3 OH235371 4.067 7.494 9.833 -0.1474 0.1500 -0.3749 26266TIP3 H135372 4.055 7.582 9.867 1.1370 0.4722 -0.7078 26266TIP3 H235373 4.006 7.488 9.759 0.1460 0.9497 -0.6879 26267TIP3 OH235374 0.184 7.177 11.812 -0.2795 0.1320 -0.3348 26267TIP3 H135375 0.157 7.108 11.872 2.0943 -0.5230 0.0957 26267TIP3 H235376 0.157 7.145 11.726 0.7538 -1.3878 -0.1452 26268TIP3 OH235377 3.045 11.071 1.883 -0.3491 0.2925 0.0567 26268TIP3 H135378 3.070 11.158 1.915 1.7681 -0.7965 1.6440 26268TIP3 H235379 3.097 11.060 1.803 1.5607 -0.4985 1.3307 26269TIP3 OH235380 8.729 1.021 12.366 -0.3299 0.0388 0.0113 26269TIP3 H135381 8.708 1.070 12.286 -2.3584 -0.3229 0.2751 26269TIP3 H235382 8.658 0.957 12.375 0.1406 -0.2903 1.8241 26270TIP3 OH235383 5.348 0.514 13.011 0.4555 0.0520 0.1324 26270TIP3 H135384 5.409 0.587 12.999 2.4123 -1.6296 -0.7366 26270TIP3 H235385 5.375 0.474 13.094 -0.8513 0.5000 0.7997 26271TIP3 OH235386 0.118 5.635 4.461 0.0719 0.0319 -0.2609 26271TIP3 H135387 0.078 5.715 4.427 1.3017 0.1173 -1.5744 26271TIP3 H235388 0.158 5.662 4.544 1.1550 1.0125 -1.0595 26272TIP3 OH235389 2.474 8.293 4.670 0.0430 0.3929 -0.3460 26272TIP3 H135390 2.387 8.275 4.705 0.8052 0.4517 1.7095 26272TIP3 H235391 2.512 8.357 4.730 1.5109 0.3899 -1.2125 26273TIP3 OH235392 1.465 3.770 1.470 -0.3419 0.0622 -0.4427 26273TIP3 H135393 1.422 3.785 1.554 -0.4970 -1.4511 -0.2126 26273TIP3 H235394 1.420 3.828 1.408 0.3039 1.7872 0.6396 26274TIP3 OH235395 6.594 6.256 0.970 0.1277 0.6086 -0.3899 26274TIP3 H135396 6.631 6.168 0.969 -0.9346 0.1462 -1.2342 26274TIP3 H235397 6.621 6.295 0.888 -2.6225 -0.3963 -1.9228 26275TIP3 OH235398 9.441 1.037 2.424 0.1278 0.5599 -0.4293 26275TIP3 H135399 9.505 1.089 2.376 0.2934 1.5952 0.8672 26275TIP3 H235400 9.357 1.056 2.381 0.4966 0.0680 -1.4160 26276TIP3 OH235401 10.009 6.952 1.067 -0.1834 0.2307 0.6680 26276TIP3 H135402 9.945 6.881 1.077 -0.0192 0.2462 2.0781 26276TIP3 H235403 10.063 6.946 1.146 0.9561 0.8260 -0.0418 26277TIP3 OH235404 5.323 1.078 0.311 -0.7862 0.0436 -0.1764 26277TIP3 H135405 5.265 1.055 0.239 -0.8643 -0.8826 0.1706 26277TIP3 H235406 5.288 1.161 0.344 -1.0259 0.2426 -0.8951 26278TIP3 OH235407 7.572 4.919 9.476 -0.3120 -0.5182 0.1114 26278TIP3 H135408 7.661 4.953 9.480 -0.8468 1.1686 -1.2605 26278TIP3 H235409 7.528 4.960 9.551 -0.9531 2.0494 -1.5279 26279TIP3 OH235410 5.020 1.503 2.014 -0.4122 0.1515 -0.4883 26279TIP3 H135411 5.050 1.532 2.100 -2.3528 -1.7307 0.9192 26279TIP3 H235412 5.051 1.413 2.007 -3.0330 -0.8618 -0.2297 26280TIP3 OH235413 3.440 4.817 3.067 -1.0595 -0.4012 0.2364 26280TIP3 H135414 3.344 4.814 3.061 -1.0462 -1.1211 0.2927 26280TIP3 H235415 3.466 4.726 3.076 -0.5349 -0.0818 2.9339 26281TIP3 OH235416 5.739 10.724 2.913 0.3673 0.2293 0.0015 26281TIP3 H135417 5.695 10.770 2.842 0.8876 0.3973 -0.2099 26281TIP3 H235418 5.828 10.711 2.882 -0.0811 -2.0614 -0.4876 26282TIP3 OH235419 2.573 9.385 4.264 -0.4528 0.3071 0.5324 26282TIP3 H135420 2.575 9.481 4.259 -1.2316 0.3571 0.9683 26282TIP3 H235421 2.621 9.364 4.344 -1.2276 0.4117 1.0410 26283TIP3 OH235422 3.109 1.513 2.860 0.0626 -0.2880 0.6363 26283TIP3 H135423 3.048 1.483 2.793 -0.3082 0.6025 0.5649 26283TIP3 H235424 3.074 1.477 2.942 0.2572 -0.9841 0.4201 26284TIP3 OH235425 6.028 0.257 13.494 0.1709 -0.5827 0.4642 26284TIP3 H135426 5.952 0.222 13.541 -1.7526 -1.0982 -2.7099 26284TIP3 H235427 6.007 0.349 13.480 -0.3296 -0.9102 -1.1216 26285TIP3 OH235428 1.416 6.354 0.161 -0.2428 -0.0673 0.2550 26285TIP3 H135429 1.374 6.425 0.113 1.4794 1.0075 0.2443 26285TIP3 H235430 1.471 6.399 0.226 1.3646 -1.3468 -0.1549 26286TIP3 OH235431 0.681 11.104 3.163 -0.1285 0.0877 -0.0987 26286TIP3 H135432 0.610 11.166 3.146 -0.6037 -0.3410 0.2833 26286TIP3 H235433 0.720 11.136 3.245 -0.6508 -0.3528 0.3326 26287TIP3 OH235434 1.755 1.187 4.269 0.2211 -0.0327 -0.1790 26287TIP3 H135435 1.684 1.123 4.267 -0.7238 1.0055 -0.3603 26287TIP3 H235436 1.835 1.133 4.269 -0.5483 -1.2202 0.5321 26288TIP3 OH235437 6.038 7.633 3.771 -0.1301 0.1955 0.3905 26288TIP3 H135438 6.118 7.583 3.790 -0.4408 -1.2570 -1.7101 26288TIP3 H235439 6.048 7.659 3.679 -2.6913 -1.3324 -0.4100 26289TIP3 OH235440 7.130 10.227 1.530 0.0609 0.3652 0.4398 26289TIP3 H135441 7.150 10.196 1.441 0.5001 0.6207 0.4451 26289TIP3 H235442 7.144 10.322 1.526 0.9066 0.2749 0.9934 26290TIP3 OH235443 5.179 9.838 12.772 -0.0020 -0.5013 -0.4942 26290TIP3 H135444 5.151 9.758 12.816 -1.1227 -0.1718 -0.5801 26290TIP3 H235445 5.117 9.848 12.700 0.5126 0.1094 -0.8564 26291TIP3 OH235446 10.467 2.313 4.676 0.9221 0.1255 -0.1271 26291TIP3 H135447 10.511 2.302 4.591 1.9531 1.9849 0.1148 26291TIP3 H235448 10.537 2.336 4.736 0.1839 -1.1049 1.2617 26292TIP3 OH235449 9.281 8.271 12.185 -0.3550 0.5912 -0.6960 26292TIP3 H135450 9.367 8.246 12.218 1.0997 1.2534 -3.6115 26292TIP3 H235451 9.274 8.226 12.100 -2.7051 0.9320 -0.7499 26293TIP3 OH235452 0.528 3.442 0.178 -0.5648 0.0957 0.2926 26293TIP3 H135453 0.613 3.398 0.181 -0.8516 -0.4326 2.2548 26293TIP3 H235454 0.541 3.522 0.229 -0.5849 1.3465 -1.5936 26294TIP3 OH235455 2.521 8.661 1.193 -0.1080 -0.1408 0.5991 26294TIP3 H135456 2.456 8.731 1.186 -0.5012 -0.1884 3.0072 26294TIP3 H235457 2.533 8.630 1.103 -3.1469 0.1142 0.0185 26295TIP3 OH235458 1.884 11.170 13.358 0.5014 0.2376 0.1780 26295TIP3 H135459 1.822 11.219 13.412 0.0015 2.0128 -1.8982 26295TIP3 H235460 1.956 11.231 13.342 1.3385 -0.7594 0.0365 26296TIP3 OH235461 9.216 8.859 10.852 -0.5478 -0.7461 -0.3361 26296TIP3 H135462 9.236 8.849 10.945 -0.5623 1.0949 -0.0880 26296TIP3 H235463 9.120 8.857 10.848 -0.6980 1.7413 0.1224 26297TIP3 OH235464 6.409 9.220 5.129 -0.8936 -0.1736 -0.5613 26297TIP3 H135465 6.470 9.258 5.193 -2.6973 -0.3868 1.3777 26297TIP3 H235466 6.365 9.296 5.091 0.3405 -0.0330 -1.7810 26298TIP3 OH235467 4.972 3.473 1.688 0.0898 0.0030 0.0019 26298TIP3 H135468 4.950 3.546 1.745 -1.1694 0.8966 -1.5330 26298TIP3 H235469 5.025 3.512 1.619 -0.9304 -0.3987 -1.0571 26299TIP3 OH235470 2.239 1.048 12.773 -0.8204 -0.2518 -0.0312 26299TIP3 H135471 2.223 1.038 12.679 1.2880 -0.4293 -0.4296 26299TIP3 H235472 2.167 1.001 12.815 -1.8721 -0.0681 -1.5436 26300TIP3 OH235473 5.903 11.599 0.657 -0.2801 -0.3284 0.2613 26300TIP3 H135474 5.891 11.686 0.619 1.0637 0.0642 0.6696 26300TIP3 H235475 5.874 11.539 0.590 -1.1760 0.4312 -0.0560 26301TIP3 OH235476 1.601 2.638 1.242 -0.6590 0.1697 -0.2527 26301TIP3 H135477 1.567 2.665 1.328 0.5033 -0.2422 0.3636 26301TIP3 H235478 1.542 2.678 1.179 -1.6222 0.3685 0.7458 26302TIP3 OH235479 10.339 2.847 2.414 -0.7031 -0.5837 0.1195 26302TIP3 H135480 10.405 2.916 2.424 -1.0139 -0.0106 -1.5229 26302TIP3 H235481 10.302 2.861 2.326 -2.3230 -1.4958 0.6114 26303TIP3 OH235482 5.517 11.076 2.801 -0.1036 0.0208 0.1162 26303TIP3 H135483 5.589 11.136 2.781 -0.9987 0.6433 -1.4224 26303TIP3 H235484 5.493 11.039 2.716 -0.2716 -1.7326 0.8934 26304TIP3 OH235485 7.762 9.699 11.338 -0.6249 0.1217 -0.1606 26304TIP3 H135486 7.692 9.681 11.401 -0.3675 -2.0005 -0.3903 26304TIP3 H235487 7.843 9.684 11.387 -0.4157 -1.0494 -0.8263 26305TIP3 OH235488 6.200 10.372 3.672 0.2245 0.2444 -0.4678 26305TIP3 H135489 6.235 10.412 3.592 0.3354 0.4174 -0.3346 26305TIP3 H235490 6.216 10.279 3.661 -2.2044 -0.0986 -1.8913 26306TIP3 OH235491 6.523 8.465 8.847 0.4158 -0.5470 0.9643 26306TIP3 H135492 6.476 8.534 8.893 -0.0727 -0.7125 0.7264 26306TIP3 H235493 6.489 8.384 8.885 0.0676 -0.6830 0.3892 26307TIP3 OH235494 2.366 10.120 4.525 0.0002 0.2970 -0.1785 26307TIP3 H135495 2.451 10.133 4.484 -0.4194 -1.9037 -1.9377 26307TIP3 H235496 2.381 10.053 4.592 -0.4942 -0.8951 -1.2238 26308TIP3 OH235497 6.055 6.823 1.917 -0.5111 -0.3624 -0.2350 26308TIP3 H135498 6.054 6.870 1.833 -0.1813 -1.7726 -1.0518 26308TIP3 H235499 6.119 6.871 1.970 -0.8744 0.6726 -0.6971 26309TIP3 OH235500 11.523 2.264 3.070 0.0858 -0.1083 0.1896 26309TIP3 H135501 11.617 2.276 3.078 -0.3251 2.9652 2.1413 26309TIP3 H235502 11.492 2.259 3.160 -1.8136 1.7498 -0.2745 26310TIP3 OH235503 1.704 5.932 11.058 -0.1342 0.3338 -0.1676 26310TIP3 H135504 1.688 6.026 11.048 0.0179 0.4296 0.4636 26310TIP3 H235505 1.718 5.919 11.152 -1.4270 -0.5227 -0.0676 26311TIP3 OH235506 11.310 2.579 4.451 0.1392 -0.1970 0.1058 26311TIP3 H135507 11.264 2.652 4.493 -0.2664 -0.1306 -0.4422 26311TIP3 H235508 11.246 2.541 4.391 0.4539 -0.7994 0.1452 26312TIP3 OH235509 0.893 7.035 10.090 -0.4146 -0.6327 0.5844 26312TIP3 H135510 0.900 7.018 9.997 3.6086 0.6066 0.4963 26312TIP3 H235511 0.910 6.951 10.132 1.1583 -0.5432 0.1622 26313TIP3 OH235512 9.276 2.717 4.045 -0.4453 -0.0627 -0.2081 26313TIP3 H135513 9.292 2.721 3.951 0.1751 -1.1909 -0.1628 26313TIP3 H235514 9.250 2.626 4.061 -2.9910 0.6710 0.3461 26314TIP3 OH235515 7.381 5.290 2.483 0.4377 -0.2712 -0.5059 26314TIP3 H135516 7.410 5.287 2.574 0.6984 0.5937 -0.5582 26314TIP3 H235517 7.428 5.364 2.444 -1.7153 1.1165 -0.6383 26315TIP3 OH235518 5.283 7.498 0.383 -0.1243 -0.0622 0.5578 26315TIP3 H135519 5.376 7.512 0.401 -0.3370 1.2575 0.7490 26315TIP3 H235520 5.276 7.500 0.288 0.1849 -1.2943 0.4907 26316TIP3 OH235521 10.538 1.182 10.692 -0.4262 -0.0414 -0.1022 26316TIP3 H135522 10.593 1.171 10.769 0.3653 1.0778 -0.4820 26316TIP3 H235523 10.487 1.101 10.687 -1.7180 0.5032 2.5403 26317TIP3 OH235524 4.236 1.278 5.232 0.3538 -0.4301 -0.3068 26317TIP3 H135525 4.297 1.211 5.201 2.1079 1.9343 -2.3755 26317TIP3 H235526 4.259 1.356 5.182 -2.4933 1.3961 0.9804 26318TIP3 OH235527 8.977 6.890 9.750 0.3641 -0.2878 -0.3000 26318TIP3 H135528 9.040 6.825 9.781 0.2039 -1.0338 -1.4906 26318TIP3 H235529 9.008 6.973 9.787 1.1514 -0.8822 0.4000 26319TIP3 OH235530 1.466 7.228 2.266 -0.5383 0.0891 0.0705 26319TIP3 H135531 1.506 7.141 2.256 -1.5701 -0.5224 1.0997 26319TIP3 H235532 1.418 7.242 2.184 0.8131 0.3504 -0.7138 26320TIP3 OH235533 5.635 9.123 10.771 -0.6193 -0.4109 -0.8826 26320TIP3 H135534 5.592 9.069 10.837 -1.5987 1.0235 -0.3089 26320TIP3 H235535 5.687 9.061 10.719 -2.0242 -1.9580 -0.5172 26321TIP3 OH235536 2.100 4.183 2.642 -0.5989 0.2446 -0.6379 26321TIP3 H135537 2.143 4.244 2.582 -0.0540 -1.0528 -1.6023 26321TIP3 H235538 2.169 4.123 2.670 -1.4218 -0.8322 -0.8636 26322TIP3 OH235539 2.404 5.798 2.149 0.0481 0.6547 -0.4513 26322TIP3 H135540 2.478 5.738 2.139 -0.3644 0.1616 -0.6304 26322TIP3 H235541 2.406 5.824 2.241 -0.0565 -0.0214 -0.2505 26323TIP3 OH235542 2.953 1.458 10.668 0.1648 1.2486 0.6556 26323TIP3 H135543 2.910 1.535 10.630 -1.0508 0.5870 0.6673 26323TIP3 H235544 2.983 1.488 10.754 0.2821 1.8906 0.4015 26324TIP3 OH235545 0.242 2.557 3.073 0.6897 -0.6001 -0.6364 26324TIP3 H135546 0.214 2.609 2.998 -2.9316 -1.4594 -0.0272 26324TIP3 H235547 0.181 2.580 3.143 1.7247 -2.4326 0.9851 26325TIP3 OH235548 5.163 11.029 1.542 -0.3546 0.1011 0.6330 26325TIP3 H135549 5.185 10.937 1.532 1.4346 0.5090 0.4619 26325TIP3 H235550 5.183 11.068 1.457 -1.3409 0.6175 0.6255 26326TIP3 OH235551 10.017 5.744 2.997 0.1733 -0.2508 -0.0458 26326TIP3 H135552 9.959 5.760 3.072 0.8035 0.3831 0.3259 26326TIP3 H235553 9.983 5.664 2.957 0.0072 -0.7912 1.1099 26327TIP3 OH235554 2.191 9.711 3.884 -0.0867 0.2815 -0.3434 26327TIP3 H135555 2.118 9.745 3.936 -0.5697 0.2373 -0.9885 26327TIP3 H235556 2.175 9.617 3.879 -0.3774 0.3684 -1.0894 26328TIP3 OH235557 7.928 1.367 3.053 -0.0393 -0.0592 -0.8140 26328TIP3 H135558 7.989 1.438 3.074 0.0121 0.4907 -2.6269 26328TIP3 H235559 7.885 1.346 3.136 -0.6068 2.6256 -0.3446 26329TIP3 OH235560 10.974 0.766 9.933 -0.0101 -0.1033 0.3798 26329TIP3 H135561 10.986 0.763 10.028 0.2300 0.9765 0.3951 26329TIP3 H235562 10.879 0.759 9.921 -0.3374 2.5876 0.8814 26330TIP3 OH235563 5.874 11.267 3.694 -0.2432 -0.1624 0.1907 26330TIP3 H135564 5.862 11.271 3.789 2.0513 -0.9448 0.5958 26330TIP3 H235565 5.875 11.174 3.674 -1.6274 0.0111 -0.7729 26331TIP3 OH235566 1.518 1.889 8.981 0.0821 0.0517 -0.0104 26331TIP3 H135567 1.460 1.964 8.971 -1.1607 -0.7050 1.2335 26331TIP3 H235568 1.580 1.915 9.049 -0.1251 0.0660 0.1704 26332TIP3 OH235569 4.491 2.106 12.828 -0.5288 0.3397 -0.0904 26332TIP3 H135570 4.579 2.143 12.824 0.5612 -1.9672 0.8500 26332TIP3 H235571 4.486 2.047 12.753 -1.7481 1.2980 -0.8096 26333TIP3 OH235572 4.444 1.234 1.886 -0.3105 -0.5321 -0.1765 26333TIP3 H135573 4.375 1.279 1.838 1.3111 0.6658 -1.5347 26333TIP3 H235574 4.486 1.178 1.821 1.2898 0.3520 0.0262 26334TIP3 OH235575 6.846 9.562 3.025 0.1477 0.0959 -0.1388 26334TIP3 H135576 6.756 9.593 3.027 0.0837 -0.0747 -0.3446 26334TIP3 H235577 6.849 9.494 3.093 0.5580 1.2701 1.0416 26335TIP3 OH235578 8.963 1.680 1.960 0.5905 0.3562 -0.4208 26335TIP3 H135579 9.012 1.736 1.900 -1.3841 1.0593 -1.5035 26335TIP3 H235580 8.879 1.726 1.972 0.3523 -0.5247 1.7182 26336TIP3 OH235581 7.838 0.987 10.773 0.2975 0.2063 0.2775 26336TIP3 H135582 7.751 1.017 10.746 1.2698 0.8521 -2.3743 26336TIP3 H235583 7.860 1.043 10.848 -1.9426 -0.7065 1.7322 26337TIP3 OH235584 5.967 1.441 10.470 0.3371 -0.6868 -0.1452 26337TIP3 H135585 5.967 1.382 10.394 -0.1456 -1.0870 0.1606 26337TIP3 H235586 5.877 1.437 10.503 -0.3996 2.0451 -1.5232 26338TIP3 OH235587 1.320 3.761 2.931 -0.3402 0.2445 0.2245 26338TIP3 H135588 1.291 3.671 2.939 0.0562 -0.0935 -1.6481 26338TIP3 H235589 1.310 3.798 3.019 -0.4965 -1.6055 1.0187 26339TIP3 OH235590 7.753 10.075 10.178 0.3836 0.1673 -0.0445 26339TIP3 H135591 7.749 10.170 10.183 -0.9117 0.1147 0.2888 26339TIP3 H235592 7.694 10.052 10.106 -0.1201 -0.4222 0.5338 26340TIP3 OH235593 2.798 10.607 12.791 -0.4260 0.0132 -0.0180 26340TIP3 H135594 2.801 10.615 12.886 -0.7219 -1.8390 0.1858 26340TIP3 H235595 2.705 10.605 12.770 -0.3909 -1.5887 -0.1131 26341TIP3 OH235596 10.528 5.899 1.490 -0.4474 -0.0367 0.2236 26341TIP3 H135597 10.475 5.859 1.421 0.0013 -0.3544 0.0586 26341TIP3 H235598 10.512 5.993 1.482 2.7810 0.4710 -3.1178 26342TIP3 OH235599 0.754 4.363 3.799 -0.2890 -0.0065 0.0111 26342TIP3 H135600 0.671 4.317 3.788 0.7582 -1.7846 -0.8873 26342TIP3 H235601 0.821 4.297 3.781 1.3209 1.6530 -0.4205 26343TIP3 OH235602 4.415 10.847 13.507 0.1364 -0.2451 0.0882 26343TIP3 H135603 4.345 10.875 13.447 -0.7811 1.8217 1.9821 26343TIP3 H235604 4.378 10.772 13.553 0.1074 -0.6608 -0.5997 26344TIP3 OH235605 6.450 5.319 1.964 -0.0700 0.3815 -0.5647 26344TIP3 H135606 6.517 5.319 1.895 -0.5722 0.4719 -1.0614 26344TIP3 H235607 6.482 5.256 2.028 1.2397 1.5402 -0.0455 26345TIP3 OH235608 9.104 8.326 2.793 0.4461 0.2778 0.3158 26345TIP3 H135609 9.171 8.342 2.859 -0.4420 0.1763 1.2758 26345TIP3 H235610 9.057 8.409 2.784 2.2918 1.1812 -2.3074 26346TIP3 OH235611 2.452 0.866 3.777 0.0054 0.5715 0.2466 26346TIP3 H135612 2.450 0.874 3.873 -0.8689 0.9131 0.2114 26346TIP3 H235613 2.517 0.799 3.760 -1.5280 -1.2486 1.2076 26347TIP3 OH235614 3.111 6.779 0.444 0.4160 -0.5052 -0.1218 26347TIP3 H135615 3.123 6.829 0.363 -1.5205 -0.9853 -0.7451 26347TIP3 H235616 3.192 6.729 0.452 0.9650 0.1217 -1.3589 26348TIP3 OH235617 4.865 11.170 3.740 0.4903 0.1560 0.5093 26348TIP3 H135618 4.797 11.126 3.689 0.7072 0.9088 -0.4705 26348TIP3 H235619 4.884 11.111 3.812 -0.5516 -0.4796 0.2756 26349TIP3 OH235620 4.861 0.024 12.534 0.3023 0.1420 0.7665 26349TIP3 H135621 4.846 0.062 12.620 2.8193 0.8006 1.0041 26349TIP3 H235622 4.775 0.022 12.493 -0.5160 2.5607 2.1852 26350TIP3 OH235623 7.031 3.040 2.666 0.0015 -0.3932 0.3787 26350TIP3 H135624 6.960 3.104 2.657 0.5994 0.4772 1.6841 26350TIP3 H235625 7.034 3.021 2.760 2.0175 0.2052 0.4738 26351TIP3 OH235626 5.566 2.702 3.965 0.0923 -0.2739 0.3121 26351TIP3 H135627 5.558 2.632 3.901 1.4533 -0.3621 0.2056 26351TIP3 H235628 5.550 2.782 3.916 2.7643 -0.2073 -0.5692 26352TIP3 OH235629 2.974 4.194 1.026 0.5562 0.0741 -0.1536 26352TIP3 H135630 3.008 4.164 1.111 1.2354 0.3557 -0.3223 26352TIP3 H235631 3.022 4.143 0.961 1.3035 1.0930 -0.4258 26353TIP3 OH235632 3.339 5.723 3.795 -0.2223 -0.6358 0.3330 26353TIP3 H135633 3.415 5.665 3.796 1.9162 1.9111 -1.1128 26353TIP3 H235634 3.271 5.674 3.748 1.5932 -1.8452 -1.1436 26354TIP3 OH235635 4.882 4.237 3.398 0.1595 0.2589 0.5529 26354TIP3 H135636 4.876 4.331 3.380 0.0735 0.5114 1.8268 26354TIP3 H235637 4.825 4.197 3.332 -1.3237 1.2475 1.1816 26355TIP3 OH235638 1.420 2.124 1.324 0.3333 -0.2547 -0.0342 26355TIP3 H135639 1.497 2.105 1.377 0.5717 0.0398 -0.2710 26355TIP3 H235640 1.395 2.040 1.286 0.2570 -0.4384 0.4153 26356TIP3 OH235641 0.396 11.500 0.323 -0.6964 -0.5861 -0.1084 26356TIP3 H135642 0.304 11.487 0.299 -1.3186 -0.8840 2.2034 26356TIP3 H235643 0.409 11.445 0.401 1.8045 -1.5225 -1.0580 26357TIP3 OH235644 8.848 0.349 2.771 0.1801 0.0759 0.1847 26357TIP3 H135645 8.813 0.353 2.860 0.7044 -0.2212 0.4091 26357TIP3 H235646 8.787 0.293 2.723 0.9282 -1.4094 0.8678 26358TIP3 OH235647 3.136 4.460 5.702 -0.1719 0.0178 -0.0337 26358TIP3 H135648 3.167 4.414 5.624 1.1493 -0.3578 0.6789 26358TIP3 H235649 3.111 4.547 5.671 -0.0149 -0.2472 -0.9224 26359TIP3 OH235650 1.044 1.977 3.429 -0.1394 0.0024 1.0472 26359TIP3 H135651 1.043 1.951 3.521 0.3045 -3.0280 0.2893 26359TIP3 H235652 1.109 2.047 3.425 0.2146 -0.1552 2.9392 26360TIP3 OH235653 2.094 6.357 2.452 0.3770 0.0749 0.2022 26360TIP3 H135654 2.000 6.364 2.435 0.0174 1.1556 2.2641 26360TIP3 H235655 2.100 6.304 2.532 1.6210 -0.9328 -0.5167 26361TIP3 OH235656 2.986 10.844 3.698 0.4377 -0.6123 -0.2130 26361TIP3 H135657 3.052 10.912 3.707 -0.4843 0.1120 1.8105 26361TIP3 H235658 3.001 10.786 3.773 -0.8503 -0.7339 -0.0194 26362TIP3 OH235659 6.544 9.716 13.446 0.2355 -0.2295 -0.0401 26362TIP3 H135660 6.526 9.751 13.359 -3.0887 -3.3672 -0.8697 26362TIP3 H235661 6.615 9.653 13.433 -0.4525 -0.9074 -0.5993 26363TIP3 OH235662 11.196 4.495 2.841 0.2896 -0.0323 0.3793 26363TIP3 H135663 11.113 4.466 2.804 0.3676 1.1674 -0.8256 26363TIP3 H235664 11.262 4.467 2.777 0.6659 0.1701 0.6735 26364TIP3 OH235665 5.650 1.830 3.156 0.2579 -0.1738 0.4860 26364TIP3 H135666 5.612 1.845 3.243 0.8994 0.9807 0.5846 26364TIP3 H235667 5.621 1.742 3.133 0.2226 -0.5754 1.9386 26365TIP3 OH235668 1.413 6.900 13.123 0.1472 0.3273 0.3100 26365TIP3 H135669 1.388 6.951 13.046 0.8264 0.7337 0.3551 26365TIP3 H235670 1.347 6.831 13.128 -0.1629 0.5661 -0.3708 26366TIP3 OH235671 5.490 9.452 4.354 0.0405 -0.5936 -0.0282 26366TIP3 H135672 5.475 9.527 4.412 0.6872 -1.1429 0.8921 26366TIP3 H235673 5.496 9.490 4.267 -0.4750 0.3264 0.3169 26367TIP3 OH235674 5.447 3.093 12.594 0.0951 -0.2187 0.4727 26367TIP3 H135675 5.453 3.188 12.579 0.5055 -0.2720 0.2579 26367TIP3 H235676 5.468 3.082 12.686 -1.8427 0.0610 0.9820 26368TIP3 OH235677 2.782 4.517 10.949 0.4751 0.1587 -0.5043 26368TIP3 H135678 2.756 4.574 10.877 0.1891 1.0260 0.2632 26368TIP3 H235679 2.713 4.451 10.954 -0.2720 0.9636 -0.0876 26369TIP3 OH235680 7.365 10.403 12.119 0.1272 0.1354 -0.5929 26369TIP3 H135681 7.382 10.429 12.210 2.3297 -2.2874 -0.1828 26369TIP3 H235682 7.302 10.332 12.126 -0.2549 0.4308 -1.0225 26370TIP3 OH235683 5.528 0.853 0.239 0.2270 0.0069 -0.4156 26370TIP3 H135684 5.466 0.924 0.254 0.0776 -0.1258 -0.4080 26370TIP3 H235685 5.524 0.838 0.144 1.3071 0.9722 -0.6463 26371TIP3 OH235686 8.604 3.687 4.304 0.2139 0.0536 -0.2189 26371TIP3 H135687 8.651 3.651 4.379 -0.7621 -0.2071 0.2980 26371TIP3 H235688 8.512 3.685 4.331 -0.1524 0.0045 -1.4083 26372TIP3 OH235689 6.601 9.803 12.492 0.0457 0.2360 0.4810 26372TIP3 H135690 6.622 9.863 12.421 -1.1764 -0.1391 -0.2399 26372TIP3 H235691 6.513 9.829 12.521 0.3602 0.1254 1.5904 26373TIP3 OH235692 10.955 7.723 9.268 -0.0970 0.6566 0.6317 26373TIP3 H135693 10.941 7.629 9.277 0.4102 0.6285 1.1963 26373TIP3 H235694 10.963 7.736 9.173 0.5599 0.0080 0.5794 26374TIP3 OH235695 5.842 0.205 4.390 0.0255 -0.0952 0.1486 26374TIP3 H135696 5.796 0.284 4.417 -0.5935 -0.1016 -0.8204 26374TIP3 H235697 5.875 0.167 4.471 0.8442 1.4578 0.5605 26375TIP3 OH235698 4.500 8.999 10.458 0.1510 -0.3142 -0.0025 26375TIP3 H135699 4.503 9.015 10.364 -0.2203 -0.8240 -0.1086 26375TIP3 H235700 4.529 9.081 10.498 0.9437 -0.3009 -0.5744 26376TIP3 OH235701 11.218 0.458 2.676 -0.1515 0.2886 0.5875 26376TIP3 H135702 11.285 0.432 2.612 0.4132 1.7516 0.5604 26376TIP3 H235703 11.265 0.464 2.759 0.3301 3.3955 0.2176 26377TIP3 OH235704 2.542 10.627 13.232 0.1926 0.3752 0.1276 26377TIP3 H135705 2.533 10.587 13.318 0.8027 0.6742 0.3348 26377TIP3 H235706 2.551 10.721 13.250 -2.1856 0.7527 -0.4026 26378TIP3 OH235707 5.067 6.954 5.038 -0.4711 -0.0239 -0.2233 26378TIP3 H135708 5.010 6.987 5.107 0.5767 -0.9840 1.1526 26378TIP3 H235709 5.032 6.992 4.957 -1.4493 1.5135 0.8770 26379TIP3 OH235710 8.835 7.011 13.102 -0.7224 0.4368 0.1021 26379TIP3 H135711 8.748 7.044 13.126 -0.7079 -0.7828 2.0888 26379TIP3 H235712 8.824 6.916 13.099 0.8433 0.1542 1.8337 26380TIP3 OH235713 7.689 0.921 1.286 -0.0011 -0.2038 -0.2201 26380TIP3 H135714 7.665 0.991 1.225 -2.6443 0.9626 1.9484 26380TIP3 H235715 7.784 0.912 1.276 0.0739 1.9317 -2.3762 26381TIP3 OH235716 9.009 5.052 2.537 -0.2853 -0.2669 0.1804 26381TIP3 H135717 9.067 5.127 2.548 -2.1839 1.4746 -1.0165 26381TIP3 H235718 8.999 5.017 2.626 -0.9490 2.1867 1.1758 26382TIP3 OH235719 0.324 5.631 1.406 0.1546 0.1182 0.7434 26382TIP3 H135720 0.398 5.674 1.448 -0.5484 0.2910 1.8455 26382TIP3 H235721 0.302 5.557 1.463 -1.5430 1.0311 1.3605 26383TIP3 OH235722 8.145 5.752 4.559 -0.0735 -0.9934 -0.3844 26383TIP3 H135723 8.167 5.660 4.545 0.6580 -1.2770 2.0500 26383TIP3 H235724 8.076 5.751 4.626 -0.1995 0.2083 -0.4651 26384TIP3 OH235725 5.306 10.214 1.890 0.2511 0.0932 -0.5441 26384TIP3 H135726 5.252 10.288 1.915 1.4730 0.5935 0.7786 26384TIP3 H235727 5.304 10.213 1.794 1.2253 2.6569 -0.6625 26385TIP3 OH235728 8.538 4.752 3.176 0.1435 0.4276 -0.0353 26385TIP3 H135729 8.569 4.835 3.140 1.7539 -0.2343 -0.2687 26385TIP3 H235730 8.554 4.688 3.106 0.0508 -0.2727 0.5747 26386TIP3 OH235731 10.002 5.134 0.517 -0.4659 0.2306 -0.1960 26386TIP3 H135732 10.026 5.107 0.606 3.6769 1.8231 -0.5889 26386TIP3 H235733 9.993 5.052 0.469 0.8831 -0.6396 0.9555 26387TIP3 OH235734 7.446 0.213 0.688 -0.3443 -0.4403 -0.5126 26387TIP3 H135735 7.415 0.229 0.599 -1.9758 1.7454 0.3672 26387TIP3 H235736 7.531 0.257 0.693 -0.9627 0.7960 -0.5725 26388TIP3 OH235737 4.558 5.080 4.633 0.3697 -0.0395 -0.4275 26388TIP3 H135738 4.523 5.168 4.623 0.6432 0.1236 0.0297 26388TIP3 H235739 4.615 5.068 4.557 0.2360 0.1295 -0.5550 26389TIP3 OH235740 3.087 11.381 2.651 -0.0726 0.3118 0.0566 26389TIP3 H135741 3.000 11.405 2.682 0.0690 0.3856 0.3934 26389TIP3 H235742 3.144 11.452 2.680 0.1098 0.2443 -0.1276 26390TIP3 OH235743 4.113 10.686 2.567 -0.4732 -0.8442 0.2049 26390TIP3 H135744 4.055 10.670 2.493 -0.2596 1.8503 -0.6549 26390TIP3 H235745 4.063 10.745 2.624 -0.0809 -1.7275 1.5114 26391TIP3 OH235746 6.706 2.994 1.213 -0.1099 0.1198 0.2019 26391TIP3 H135747 6.702 2.973 1.306 -0.7171 -1.8721 -0.2184 26391TIP3 H235748 6.787 2.953 1.182 0.3238 1.1538 -0.0816 26392TIP3 OH235749 9.207 1.415 1.203 -0.7544 -0.5289 0.3906 26392TIP3 H135750 9.131 1.422 1.145 0.8718 -0.1478 -1.8219 26392TIP3 H235751 9.263 1.349 1.163 0.5582 -0.0892 1.3841 26393TIP3 OH235752 7.141 11.358 0.973 0.5344 -0.3789 -0.0211 26393TIP3 H135753 7.113 11.377 0.884 -0.7586 -0.0803 0.4233 26393TIP3 H235754 7.213 11.295 0.963 1.2992 0.6498 -1.2999 26394TIP3 OH235755 7.621 10.869 0.752 0.1168 0.0286 0.6447 26394TIP3 H135756 7.635 10.821 0.833 1.6883 -0.8842 -0.1410 26394TIP3 H235757 7.537 10.837 0.719 0.5056 -1.1966 0.8217 26395TIP3 OH235758 4.769 5.548 10.661 -0.1927 0.0194 0.3277 26395TIP3 H135759 4.849 5.503 10.689 0.2684 -0.4435 -1.6007 26395TIP3 H235760 4.767 5.628 10.714 1.0775 -0.3736 1.0191 26396TIP3 OH235761 3.910 9.425 11.236 0.2270 -0.2771 -0.0107 26396TIP3 H135762 3.858 9.438 11.156 0.1038 0.0228 0.1149 26396TIP3 H235763 3.844 9.417 11.305 0.2936 -1.6449 -0.0781 26397TIP3 OH235764 8.930 0.798 2.426 -0.3962 0.3794 -0.1754 26397TIP3 H135765 9.022 0.807 2.399 -0.0383 -0.0580 0.8463 26397TIP3 H235766 8.902 0.716 2.385 -0.5009 0.7702 -0.9107 26398TIP3 OH235767 8.571 3.993 1.531 -0.3312 0.1485 0.0862 26398TIP3 H135768 8.616 4.035 1.604 -1.2081 -1.0205 1.3510 26398TIP3 H235769 8.574 4.057 1.460 1.5435 0.8640 0.7622 26399TIP3 OH235770 2.698 0.631 1.669 -0.3341 -0.0107 0.0540 26399TIP3 H135771 2.664 0.650 1.582 -0.9529 -3.9767 -0.7400 26399TIP3 H235772 2.626 0.586 1.714 0.4063 0.8263 2.2200 26400TIP3 OH235773 5.834 10.056 4.740 -0.0058 0.5872 -0.1536 26400TIP3 H135774 5.916 10.009 4.753 -0.1850 0.5878 1.0573 26400TIP3 H235775 5.843 10.136 4.792 -1.2771 -0.0585 1.1301 26401TIP3 OH235776 4.727 5.979 0.008 -0.5586 0.5882 -0.9500 26401TIP3 H135777 4.758 6.024 0.087 2.1473 0.3247 -1.7817 26401TIP3 H235778 4.788 6.006 -0.060 0.1741 -2.9574 -1.8695 26402TIP3 OH235779 4.793 10.765 13.164 -0.0636 -0.0711 -0.0833 26402TIP3 H135780 4.815 10.792 13.075 -0.5988 0.3659 -0.0834 26402TIP3 H235781 4.872 10.785 13.215 -0.0103 0.3395 -0.3223 26403TIP3 OH235782 6.429 2.513 4.477 0.2235 -0.2024 -0.1955 26403TIP3 H135783 6.518 2.547 4.470 0.2927 -0.3813 -0.1995 26403TIP3 H235784 6.421 2.485 4.568 -0.3648 1.2644 0.2289 26404TIP3 OH235785 1.572 2.033 11.641 -0.3710 0.1284 -0.2136 26404TIP3 H135786 1.497 2.054 11.698 1.4851 1.2034 2.0079 26404TIP3 H235787 1.572 2.103 11.575 -0.3282 1.1830 0.8605 26405TIP3 OH235788 10.773 8.480 4.661 -0.5845 0.2492 0.1763 26405TIP3 H135789 10.835 8.501 4.731 0.2877 0.5737 -0.6618 26405TIP3 H235790 10.828 8.443 4.591 -1.4876 -0.4580 -0.1765 26406TIP3 OH235791 4.263 2.124 2.971 -0.2263 -0.6300 -0.1606 26406TIP3 H135792 4.352 2.091 2.966 -0.6603 -2.0198 0.6773 26406TIP3 H235793 4.256 2.187 2.899 1.9371 0.8224 0.8064 26407TIP3 OH235794 0.685 8.675 1.151 -0.5497 -0.3989 -0.4062 26407TIP3 H135795 0.631 8.627 1.088 0.4071 -1.4878 -0.4307 26407TIP3 H235796 0.755 8.614 1.174 1.7271 1.5642 -1.7357 26408TIP3 OH235797 11.048 2.000 12.177 -0.0600 -0.1259 0.4354 26408TIP3 H135798 11.066 1.910 12.150 0.1566 -0.1471 0.6447 26408TIP3 H235799 10.954 2.010 12.168 0.1860 0.6335 -2.7098 26409TIP3 OH235800 6.159 2.783 8.474 -0.1674 -0.2824 -0.5653 26409TIP3 H135801 6.178 2.873 8.449 -0.6294 -0.2856 -0.9474 26409TIP3 H235802 6.207 2.770 8.555 -1.9560 1.0764 0.8110 26410TIP3 OH235803 10.667 0.861 4.876 -0.2078 -0.3259 0.4896 26410TIP3 H135804 10.763 0.858 4.876 -0.2101 -1.4256 -0.3144 26410TIP3 H235805 10.645 0.935 4.932 1.0938 -0.6487 1.4864 26411TIP3 OH235806 7.725 5.789 3.973 -0.2345 -0.2460 -0.0380 26411TIP3 H135807 7.718 5.874 4.017 0.4110 0.5597 -1.4171 26411TIP3 H235808 7.644 5.743 3.995 0.9331 -0.8247 3.7750 26412TIP3 OH235809 3.935 10.486 4.374 -0.4308 -0.6091 -0.1854 26412TIP3 H135810 3.985 10.442 4.442 0.4933 0.9033 0.1502 26412TIP3 H235811 3.980 10.464 4.292 1.1766 1.1521 0.1602 26413TIP3 OH235812 6.110 4.804 3.753 0.4523 -0.3600 -0.3184 26413TIP3 H135813 6.057 4.726 3.766 -0.7129 0.5828 0.7470 26413TIP3 H235814 6.155 4.818 3.836 -2.2337 2.1627 0.8656 26414TIP3 OH235815 5.334 0.527 1.371 0.7819 0.7378 0.0730 26414TIP3 H135816 5.293 0.602 1.414 1.1493 0.1858 1.4524 26414TIP3 H235817 5.354 0.466 1.443 -0.2363 -1.0404 -1.0826 26415TIP3 OH235818 3.920 5.997 1.934 -0.2683 -0.4718 0.3755 26415TIP3 H135819 3.945 5.922 1.880 -1.2871 -1.3920 1.1121 26415TIP3 H235820 3.982 5.997 2.006 0.6632 0.3357 -0.3965 26416TIP3 OH235821 11.580 5.841 4.379 -0.0085 -0.0301 -0.0101 26416TIP3 H135822 11.524 5.893 4.437 -0.9602 -2.7342 1.6878 26416TIP3 H235823 11.546 5.858 4.291 -0.5760 1.7751 0.5177 26417TIP3 OH235824 4.921 4.299 1.567 -0.0461 0.1050 -0.6084 26417TIP3 H135825 4.853 4.331 1.507 -1.2454 2.1289 1.6319 26417TIP3 H235826 4.992 4.363 1.559 -1.4873 2.3326 2.1677 26418TIP3 OH235827 8.045 2.560 1.906 0.8011 0.4448 0.6378 26418TIP3 H135828 8.094 2.478 1.894 -1.3691 -0.7429 -0.6949 26418TIP3 H235829 8.111 2.629 1.896 2.6754 -1.1014 1.7160 26419TIP3 OH235830 5.838 9.502 3.716 -0.1646 0.1057 0.1801 26419TIP3 H135831 5.910 9.447 3.746 -1.7520 -0.9708 2.3282 26419TIP3 H235832 5.782 9.442 3.667 0.8823 1.1932 -2.5265 26420TIP3 OH235833 7.104 2.812 0.887 -0.0556 0.0398 0.6869 26420TIP3 H135834 7.025 2.829 0.937 1.1135 -1.2147 3.1227 26420TIP3 H235835 7.073 2.772 0.805 -2.0300 2.1147 0.3233 26421TIP3 OH235836 1.849 10.472 9.886 -0.0338 -0.2121 0.7887 26421TIP3 H135837 1.931 10.422 9.891 -0.1268 -0.7917 -1.8077 26421TIP3 H235838 1.780 10.406 9.895 -0.1577 -0.3723 -0.9974 26422TIP3 OH235839 11.091 7.104 2.732 0.1479 -0.0494 0.2441 26422TIP3 H135840 11.094 7.055 2.650 0.4864 2.0253 -1.0384 26422TIP3 H235841 11.174 7.150 2.736 -0.7455 1.6110 0.6312 26423TIP3 OH235842 7.639 7.513 0.264 0.1939 0.5168 -0.2719 26423TIP3 H135843 7.599 7.480 0.183 0.0730 0.3833 -0.1589 26423TIP3 H235844 7.566 7.516 0.326 0.6774 -1.4869 0.4826 26424TIP3 OH235845 5.602 7.235 2.728 1.0755 -0.1365 0.2438 26424TIP3 H135846 5.525 7.222 2.672 -0.0964 -0.0311 1.7613 26424TIP3 H235847 5.633 7.146 2.747 0.0778 -0.2941 1.2502 26425TIP3 OH235848 10.038 6.005 3.831 0.7781 -0.4269 0.2853 26425TIP3 H135849 10.086 5.934 3.789 -0.3310 -2.1547 1.7849 26425TIP3 H235850 9.948 5.973 3.836 0.3995 0.7376 1.7313 26426TIP3 OH235851 0.107 9.321 13.441 0.2343 0.3126 -0.0140 26426TIP3 H135852 0.107 9.412 13.471 0.9570 -0.2825 2.0015 26426TIP3 H235853 0.035 9.280 13.489 -0.1293 -0.1705 -0.9551 26427TIP3 OH235854 9.565 7.817 0.829 -0.2601 0.1675 -0.1762 26427TIP3 H135855 9.498 7.863 0.779 -1.4540 -1.0792 0.1903 26427TIP3 H235856 9.576 7.734 0.783 0.1269 -0.1438 0.4614 26428TIP3 OH235857 1.107 5.995 5.380 -0.6054 -0.1235 -0.0682 26428TIP3 H135858 1.015 5.975 5.364 -0.9691 0.2040 1.4465 26428TIP3 H235859 1.107 6.087 5.407 -0.2048 -0.7909 2.4592 26429TIP3 OH235860 7.411 0.006 8.676 0.9066 0.2113 -0.5176 26429TIP3 H135861 7.454 -0.004 8.591 -0.2804 1.3070 -1.2902 26429TIP3 H235862 7.338 0.066 8.659 0.7728 0.6361 1.3243 26430TIP3 OH235863 6.104 6.980 9.724 -0.1666 -0.0125 0.1624 26430TIP3 H135864 6.019 6.979 9.767 0.5223 -0.5968 1.5570 26430TIP3 H235865 6.168 6.987 9.795 0.9356 1.7880 -0.9029 26431TIP3 OH235866 9.770 7.732 3.666 -0.5195 -0.2774 -0.5044 26431TIP3 H135867 9.865 7.723 3.665 -0.6166 -1.3734 -0.5590 26431TIP3 H235868 9.750 7.768 3.753 0.0385 1.2371 -0.9802 26432TIP3 OH235869 5.818 3.698 5.038 -0.2602 -0.1335 -0.5962 26432TIP3 H135870 5.898 3.696 5.089 0.7855 -1.1516 -2.1570 26432TIP3 H235871 5.817 3.784 4.997 1.8471 -1.1603 -3.1205 26433TIP3 OH235872 10.743 3.124 1.286 -0.0902 -0.3145 0.1147 26433TIP3 H135873 10.692 3.045 1.269 0.8444 -1.1800 1.1821 26433TIP3 H235874 10.774 3.152 1.200 -0.0232 -1.4008 -0.2317 26434TIP3 OH235875 7.785 1.541 0.114 0.4065 0.4485 -0.2786 26434TIP3 H135876 7.724 1.556 0.042 0.5814 -1.1109 -0.7935 26434TIP3 H235877 7.766 1.610 0.177 -1.8183 0.0830 -0.4660 26435TIP3 OH235878 6.009 11.177 10.230 -0.0233 -0.2442 -0.4813 26435TIP3 H135879 6.041 11.172 10.321 -0.8883 0.1463 -0.1446 26435TIP3 H235880 6.055 11.106 10.185 -1.5380 -2.1945 0.8789 26436TIP3 OH235881 11.105 10.386 3.026 -0.1469 -0.1947 -0.0293 26436TIP3 H135882 11.130 10.475 3.050 -1.0708 0.3737 -1.0695 26436TIP3 H235883 11.047 10.397 2.950 -1.6094 -1.5698 0.8259 26437TIP3 OH235884 2.942 9.561 3.504 -0.2263 0.1436 -0.6108 26437TIP3 H135885 2.879 9.623 3.467 -2.7335 -0.9913 1.4430 26437TIP3 H235886 2.899 9.526 3.581 2.0039 -2.5277 -0.4107 26438TIP3 OH235887 3.903 10.950 2.618 -0.3234 -1.2109 0.0241 26438TIP3 H135888 3.820 10.906 2.633 -0.4010 -1.4585 -1.0292 26438TIP3 H235889 3.921 10.936 2.525 -0.6246 1.4637 -0.4952 26439TIP3 OH235890 6.909 2.384 1.059 0.0822 0.4592 0.1494 26439TIP3 H135891 6.921 2.295 1.025 -1.4517 0.2148 0.1806 26439TIP3 H235892 6.997 2.422 1.058 0.7002 -0.9186 -0.2415 26440TIP3 OH235893 2.333 1.680 2.132 0.3270 0.3877 -0.0108 26440TIP3 H135894 2.293 1.646 2.212 1.9483 -1.2506 0.1913 26440TIP3 H235895 2.313 1.614 2.065 0.4488 0.8712 -0.5363 26441TIP3 OH235896 7.325 4.659 3.397 -0.3277 -0.0123 -0.1088 26441TIP3 H135897 7.252 4.608 3.361 -2.3428 1.7821 1.2080 26441TIP3 H235898 7.398 4.640 3.338 -1.0294 -3.9868 0.0527 26442TIP3 OH235899 8.649 3.913 12.679 -0.4212 -0.3555 0.1939 26442TIP3 H135900 8.649 4.003 12.647 -0.0122 -0.3721 0.1419 26442TIP3 H235901 8.741 3.890 12.686 -0.5017 -0.2979 1.5571 26443TIP3 OH235902 1.781 3.929 1.863 0.5622 0.0223 -0.8453 26443TIP3 H135903 1.809 3.994 1.928 0.4663 -2.4501 1.8388 26443TIP3 H235904 1.686 3.940 1.857 0.3664 -0.7330 0.6403 26444TIP3 OH235905 3.722 2.615 1.220 -0.0408 -0.0554 0.4048 26444TIP3 H135906 3.706 2.701 1.180 -0.5482 0.3014 1.3432 26444TIP3 H235907 3.701 2.553 1.151 -0.7787 0.5503 0.0632 26445TIP3 OH235908 5.932 3.704 0.157 0.2823 -0.2652 -0.1751 26445TIP3 H135909 5.877 3.661 0.223 -0.0329 1.1582 0.5252 26445TIP3 H235910 5.980 3.632 0.116 0.5941 -1.2030 1.6963 26446TIP3 OH235911 4.400 9.186 1.920 -0.1141 -0.2070 0.0053 26446TIP3 H135912 4.480 9.205 1.870 -0.0173 -1.7444 -0.4719 26446TIP3 H235913 4.389 9.262 1.977 1.5292 0.1666 -0.1243 26447TIP3 OH235914 4.809 2.580 0.177 0.0524 -0.5731 0.3420 26447TIP3 H135915 4.840 2.633 0.250 -2.1820 -0.6664 1.4251 26447TIP3 H235916 4.826 2.633 0.099 1.0399 0.1941 1.0546 26448TIP3 OH235917 3.147 4.824 9.562 0.4249 -0.2163 0.1172 26448TIP3 H135918 3.218 4.785 9.511 0.1210 0.1648 -0.6101 26448TIP3 H235919 3.072 4.823 9.503 0.4766 1.7099 -0.0304 26449TIP3 OH235920 8.372 9.941 1.900 0.6193 0.2230 0.8948 26449TIP3 H135921 8.306 9.871 1.903 0.4092 0.3615 -0.0778 26449TIP3 H235922 8.351 9.997 1.975 -0.6149 0.4610 0.3999 26450TIP3 OH235923 0.815 6.671 10.517 -0.2951 0.3562 -0.1423 26450TIP3 H135924 0.731 6.685 10.473 -1.2855 -1.4827 1.0785 26450TIP3 H235925 0.795 6.619 10.594 1.9912 -0.3076 0.1009 26451TIP3 OH235926 7.052 9.971 1.977 0.5334 0.1898 0.5078 26451TIP3 H135927 7.064 9.980 1.883 1.8491 -1.2886 0.4934 26451TIP3 H235928 6.963 10.003 1.993 0.2100 0.2751 -1.2478 26452TIP3 OH235929 6.602 9.714 2.843 -0.3274 0.0446 -0.1958 26452TIP3 H135930 6.673 9.764 2.884 -1.2039 1.5114 -0.3918 26452TIP3 H235931 6.551 9.682 2.917 -0.3805 0.3918 -0.0782 26453TIP3 OH235932 9.037 0.330 3.896 -0.2499 0.1916 -0.6788 26453TIP3 H135933 9.071 0.410 3.857 1.3467 0.1291 0.4554 26453TIP3 H235934 9.044 0.345 3.991 -0.2400 -1.1477 -0.4438 26454TIP3 OH235935 8.669 11.030 3.988 0.1939 -0.1403 0.2888 26454TIP3 H135936 8.593 10.979 3.958 0.6605 -0.5746 -0.1659 26454TIP3 H235937 8.743 10.969 3.981 0.2861 -0.3977 2.6397 26455TIP3 OH235938 8.879 3.122 13.100 0.0189 0.0473 -0.0509 26455TIP3 H135939 8.907 3.186 13.165 0.2814 -1.1443 1.0280 26455TIP3 H235940 8.795 3.090 13.132 -0.6942 0.6743 -1.2037 26456TIP3 OH235941 11.429 10.725 0.523 -0.2677 0.0490 0.3594 26456TIP3 H135942 11.354 10.782 0.538 -1.1671 -1.3233 1.2523 26456TIP3 H235943 11.415 10.689 0.435 0.4834 1.3838 -0.3595 26457TIP3 OH235944 8.664 9.584 12.198 0.4459 -0.3628 -0.1469 26457TIP3 H135945 8.669 9.560 12.105 0.1445 0.0559 -0.2719 26457TIP3 H235946 8.623 9.509 12.240 0.3378 -0.4428 -0.3948 26458TIP3 OH235947 3.203 2.773 3.102 -0.6975 0.2164 -0.5185 26458TIP3 H135948 3.142 2.766 3.176 1.7485 0.0071 1.6383 26458TIP3 H235949 3.280 2.723 3.130 1.0287 1.6109 -2.4884 26459TIP3 OH235950 10.980 4.122 2.021 -0.0241 -0.4114 -0.0826 26459TIP3 H135951 10.923 4.048 2.000 -2.7458 2.1650 -2.6631 26459TIP3 H235952 10.956 4.146 2.111 0.4555 -2.1853 0.5585 26460TIP3 OH235953 5.398 8.238 1.875 -0.5047 0.1955 -0.0972 26460TIP3 H135954 5.447 8.213 1.953 1.5503 -0.0047 -1.3896 26460TIP3 H235955 5.361 8.157 1.842 -0.1662 0.0517 -0.1249 26461TIP3 OH235956 2.309 6.625 10.890 0.0791 0.3127 0.5432 26461TIP3 H135957 2.341 6.553 10.835 0.0959 0.4493 0.3742 26461TIP3 H235958 2.385 6.652 10.941 0.8195 1.9875 -1.2960 26462TIP3 OH235959 10.907 1.213 1.226 -0.5485 -0.0594 -0.0211 26462TIP3 H135960 10.980 1.192 1.284 -0.1083 -0.0940 -0.5818 26462TIP3 H235961 10.935 1.293 1.181 -0.7705 -0.1895 -0.3906 26463TIP3 OH235962 4.688 9.026 0.188 0.6207 0.4475 0.0356 26463TIP3 H135963 4.698 8.978 0.271 0.2911 1.3278 0.5990 26463TIP3 H235964 4.697 8.959 0.121 0.4666 -0.3594 0.7941 26464TIP3 OH235965 10.235 10.588 4.527 0.4670 -0.0397 -0.2640 26464TIP3 H135966 10.188 10.544 4.598 1.5433 -0.6980 0.0667 26464TIP3 H235967 10.188 10.562 4.448 1.0507 -1.8228 -0.0724 26465TIP3 OH235968 9.121 10.810 2.290 0.3416 0.5727 0.2846 26465TIP3 H135969 9.051 10.826 2.354 -0.1296 0.5744 -0.2245 26465TIP3 H235970 9.128 10.893 2.242 0.7716 0.6082 0.4114 26466TIP3 OH235971 0.859 8.343 0.860 0.4680 0.1643 0.9324 26466TIP3 H135972 0.765 8.326 0.867 0.4388 0.0174 0.2323 26466TIP3 H235973 0.867 8.438 0.868 0.2880 0.1571 1.2249 26467TIP3 OH235974 8.859 6.273 11.470 1.0647 0.3865 0.1152 26467TIP3 H135975 8.887 6.266 11.561 -0.6141 0.5406 0.6751 26467TIP3 H235976 8.791 6.340 11.470 0.0983 -0.5328 -1.0043 26468TIP3 OH235977 8.694 8.230 13.382 0.3190 -0.2524 -0.0729 26468TIP3 H135978 8.666 8.270 13.299 -1.1083 0.5205 0.7301 26468TIP3 H235979 8.672 8.296 13.448 1.1281 -0.9909 0.9599 26469TIP3 OH235980 3.145 9.300 1.013 0.1489 0.0800 0.0620 26469TIP3 H135981 3.234 9.328 1.036 -0.0109 -0.9805 2.2331 26469TIP3 H235982 3.100 9.291 1.097 -1.4044 -1.3582 -0.8514 26470TIP3 OH235983 6.751 9.470 1.800 0.0970 0.7106 -0.3923 26470TIP3 H135984 6.697 9.530 1.749 0.3021 0.9954 -0.2729 26470TIP3 H235985 6.763 9.513 1.884 -0.6413 0.0240 0.0732 26471TIP3 OH235986 7.446 6.575 13.590 0.7497 0.8740 0.2086 26471TIP3 H135987 7.453 6.628 13.511 2.2180 -1.1877 -1.1545 26471TIP3 H235988 7.394 6.499 13.564 -0.8211 1.2874 1.9326 26472TIP3 OH235989 7.496 1.706 3.918 -0.0403 -0.0248 -0.0423 26472TIP3 H135990 7.426 1.771 3.915 1.1962 1.3609 0.0533 26472TIP3 H235991 7.551 1.733 3.992 1.0954 -0.5600 -0.6654 26473TIP3 OH235992 0.014 4.864 10.405 0.2732 -0.1090 0.3626 26473TIP3 H135993 -0.050 4.814 10.355 0.6172 0.2892 -0.4852 26473TIP3 H235994 0.043 4.933 10.346 1.7069 -0.4598 0.6171 26474TIP3 OH235995 5.283 8.621 3.968 -0.2174 -0.2333 -0.5383 26474TIP3 H135996 5.346 8.571 3.916 -0.6810 -0.4005 -0.9566 26474TIP3 H235997 5.256 8.692 3.910 2.0688 1.8886 0.7937 26475TIP3 OH235998 2.252 0.001 9.937 -0.3308 -0.0591 0.0116 26475TIP3 H135999 2.203 -0.056 9.877 0.1934 0.2205 -0.6974 26475TIP3 H236000 2.214 0.088 9.924 -1.4002 -0.2872 1.3821 26476TIP3 OH236001 10.899 2.394 0.050 -0.1838 -0.1992 0.5818 26476TIP3 H136002 10.986 2.397 0.090 0.1625 -1.7638 0.0346 26476TIP3 H236003 10.916 2.388 -0.044 -0.8706 -0.5253 0.4753 26477TIP3 OH236004 10.949 2.761 0.768 0.0501 -0.0256 -0.0725 26477TIP3 H136005 10.874 2.802 0.812 -0.0229 0.5538 -0.7188 26477TIP3 H236006 10.928 2.766 0.675 -0.1496 -1.9192 -0.1660 26478TIP3 OH236007 1.830 5.694 0.979 -0.1224 -0.3207 0.4876 26478TIP3 H136008 1.804 5.786 0.983 0.5702 -0.1256 0.6837 26478TIP3 H236009 1.850 5.678 0.887 -1.1729 -0.5500 0.2841 26479TIP3 OH236010 10.825 2.315 12.502 -0.0661 -0.1372 0.0891 26479TIP3 H136011 10.735 2.346 12.493 -0.0105 0.4958 1.4261 26479TIP3 H236012 10.822 2.252 12.573 0.8707 1.5416 1.7231 26480TIP3 OH236013 0.112 4.939 1.679 -0.4939 0.0780 0.8386 26480TIP3 H136014 0.183 4.974 1.624 0.6944 1.5745 3.1379 26480TIP3 H236015 0.135 4.847 1.692 0.2174 0.1786 0.3401 26481TIP3 OH236016 11.235 7.678 10.109 0.0628 -0.2139 -0.1117 26481TIP3 H136017 11.168 7.743 10.086 0.0220 -0.8040 -1.7474 26481TIP3 H236018 11.190 7.617 10.167 -0.7543 -0.4352 -0.9574 26482TIP3 OH236019 7.678 11.480 13.335 -0.3677 -0.2695 -0.4857 26482TIP3 H136020 7.749 11.543 13.337 -1.4670 0.9981 1.6751 26482TIP3 H236021 7.646 11.482 13.244 0.3235 1.4641 -0.7193 26483TIP3 OH236022 9.216 10.640 2.087 -0.1937 -0.0253 0.2472 26483TIP3 H136023 9.200 10.668 2.177 -1.4876 0.2776 -0.0615 26483TIP3 H236024 9.271 10.562 2.096 1.3232 1.0812 1.2087 26484TIP3 OH236025 10.301 11.245 3.911 -0.2289 -0.2847 -0.8179 26484TIP3 H136026 10.250 11.280 3.838 2.4250 3.1930 -1.2387 26484TIP3 H236027 10.271 11.294 3.988 0.5062 -0.2366 -0.5483 26485TIP3 OH236028 1.101 7.338 12.776 0.2429 0.8649 -0.0072 26485TIP3 H136029 1.067 7.249 12.765 -0.4367 0.9974 0.8836 26485TIP3 H236030 1.148 7.335 12.859 2.2218 0.7621 -1.0786 26486TIP3 OH236031 1.979 0.742 4.138 0.2864 -0.3599 -0.2549 26486TIP3 H136032 2.048 0.729 4.204 -0.5636 0.5069 0.8273 26486TIP3 H236033 1.912 0.677 4.161 -0.2641 0.3228 0.0973 26487TIP3 OH236034 1.779 0.449 0.790 0.3829 0.0542 0.1616 26487TIP3 H136035 1.709 0.482 0.733 0.9197 2.5913 0.8078 26487TIP3 H236036 1.809 0.369 0.748 -0.1789 1.0811 -2.3724 26488TIP3 OH236037 8.961 9.534 3.653 0.3901 0.2197 -0.0106 26488TIP3 H136038 8.963 9.476 3.729 2.1015 0.1627 -0.0628 26488TIP3 H236039 8.947 9.621 3.691 -1.5067 -0.0940 0.1175 26489TIP3 OH236040 7.089 0.150 13.120 0.4597 -0.4174 0.1970 26489TIP3 H136041 7.031 0.169 13.194 -0.7525 0.0840 -0.8501 26489TIP3 H236042 7.175 0.179 13.150 -0.2626 1.1667 0.8976 26490TIP3 OH236043 2.408 6.970 1.600 0.1405 0.1953 0.0927 26490TIP3 H136044 2.456 6.889 1.583 -0.2096 -0.1001 0.5057 26490TIP3 H236045 2.470 7.025 1.648 0.5926 0.4252 -0.7272 26491TIP3 OH236046 2.933 0.142 4.662 0.7918 0.5504 -0.2588 26491TIP3 H136047 2.919 0.049 4.680 -0.1100 0.2155 -2.3672 26491TIP3 H236048 2.846 0.181 4.666 0.9798 1.0317 -0.6617 26492TIP3 OH236049 1.140 8.532 0.830 -0.0169 -0.4575 -0.1026 26492TIP3 H136050 1.151 8.523 0.736 -0.7019 -2.7812 -0.0296 26492TIP3 H236051 1.058 8.580 0.841 -0.2190 -0.6660 -0.7003 26493TIP3 OH236052 9.832 2.166 2.545 -0.3163 -0.8245 0.6786 26493TIP3 H136053 9.922 2.136 2.548 0.0415 0.2303 1.0100 26493TIP3 H236054 9.826 2.232 2.614 -1.5799 -1.4969 1.2523 26494TIP3 OH236055 6.122 10.521 10.654 -0.7197 -0.3873 0.3350 26494TIP3 H136056 6.122 10.612 10.684 0.0563 -0.8722 1.8685 26494TIP3 H236057 6.102 10.469 10.732 -0.6157 -1.5742 -0.4029 26495TIP3 OH236058 7.539 1.168 2.673 -0.1728 0.5982 0.5488 26495TIP3 H136059 7.467 1.105 2.676 1.0528 -0.9578 -0.4609 26495TIP3 H236060 7.498 1.252 2.657 -1.7477 -0.2982 -0.3558 26496TIP3 OH236061 10.183 4.650 4.652 0.0779 -0.2457 0.0524 26496TIP3 H136062 10.237 4.573 4.670 -2.0341 -1.7869 0.2701 26496TIP3 H236063 10.182 4.698 4.734 0.6808 -0.4701 0.1996 26497TIP3 OH236064 6.216 0.147 3.936 -0.3307 -0.4344 0.0738 26497TIP3 H136065 6.261 0.064 3.918 -0.0759 -0.3257 0.1989 26497TIP3 H236066 6.132 0.121 3.972 -0.9262 -0.6515 -1.4260 26498TIP3 OH236067 8.561 0.435 5.178 0.1484 -0.4495 -0.1479 26498TIP3 H136068 8.540 0.342 5.181 -0.0744 -0.5142 -1.9830 26498TIP3 H236069 8.518 0.473 5.254 -0.1600 -1.7738 0.3540 26499TIP3 OH236070 0.323 3.305 0.046 0.6856 0.3256 0.3150 26499TIP3 H136071 0.399 3.348 0.084 1.8117 0.1601 -1.6509 26499TIP3 H236072 0.266 3.377 0.019 1.3150 0.5407 -0.4806 26500TIP3 OH236073 9.439 1.580 4.720 -0.1161 -0.1138 0.4000 26500TIP3 H136074 9.506 1.629 4.767 0.2234 -0.2221 0.0389 26500TIP3 H236075 9.362 1.584 4.776 0.7429 -1.6290 1.7471 26501TIP3 OH236076 2.518 7.557 12.604 0.1895 -0.5923 -0.5279 26501TIP3 H136077 2.513 7.498 12.528 1.3723 1.9620 -2.7311 26501TIP3 H236078 2.605 7.540 12.641 -0.6605 -2.3643 0.8421 26502TIP3 OH236079 4.346 0.117 1.434 0.0787 0.3495 0.2506 26502TIP3 H136080 4.434 0.137 1.402 0.6905 3.0785 3.1307 26502TIP3 H236081 4.360 0.058 1.508 -0.9416 -2.2713 -1.4955 26503TIP3 OH236082 4.329 0.590 3.716 0.5274 -0.4128 0.3945 26503TIP3 H136083 4.408 0.549 3.752 0.1843 0.5117 2.3206 26503TIP3 H236084 4.263 0.579 3.785 -0.7625 -0.2856 -0.7738 26504TIP3 OH236085 5.449 2.354 2.507 -0.1126 -0.5531 0.1509 26504TIP3 H136086 5.510 2.370 2.434 1.6531 -0.1279 1.6434 26504TIP3 H236087 5.363 2.366 2.468 0.7981 0.9305 -1.6021 26505TIP3 OH236088 8.003 1.464 12.916 0.0836 0.5519 0.3121 26505TIP3 H136089 7.917 1.422 12.905 -0.5341 1.6097 0.9496 26505TIP3 H236090 8.048 1.446 12.833 -1.0089 0.5563 -0.3160 26506TIP3 OH236091 4.260 3.192 1.666 -0.3860 0.2900 -0.2918 26506TIP3 H136092 4.197 3.228 1.603 -1.1848 0.0636 0.3581 26506TIP3 H236093 4.303 3.121 1.618 -2.0782 -0.9112 -0.1313 26507TIP3 OH236094 8.657 5.630 1.370 0.0746 -0.2640 0.0195 26507TIP3 H136095 8.683 5.699 1.431 0.6701 -0.5867 0.1435 26507TIP3 H236096 8.727 5.565 1.376 -0.4214 -0.8281 -0.1797 26508TIP3 OH236097 8.319 2.877 2.474 0.4588 0.2684 -0.5067 26508TIP3 H136098 8.372 2.954 2.496 0.8324 0.0063 -0.4764 26508TIP3 H236099 8.379 2.804 2.482 -0.2846 -0.2056 0.9784 26509TIP3 OH236100 10.554 11.027 10.657 0.4482 -0.3189 0.0740 26509TIP3 H136101 10.521 11.093 10.719 2.5663 -0.0305 0.9744 26509TIP3 H236102 10.579 11.078 10.580 -0.4202 -0.4502 -0.3148 26510TIP3 OH236103 1.032 9.493 13.130 -0.2093 -0.0291 0.0501 26510TIP3 H136104 0.987 9.574 13.104 2.3241 1.1852 -0.9613 26510TIP3 H236105 1.115 9.523 13.166 0.6261 -2.1929 0.0471 26511TIP3 OH236106 1.582 5.640 3.039 -0.1635 -0.2304 -0.6322 26511TIP3 H136107 1.616 5.726 3.016 0.1583 0.1128 1.0155 26511TIP3 H236108 1.488 5.647 3.027 -0.1231 0.3135 -0.6520 26512TIP3 OH236109 10.125 0.094 9.346 0.5544 -0.2640 0.4592 26512TIP3 H136110 10.204 0.133 9.308 -0.2110 1.1106 0.2359 26512TIP3 H236111 10.147 0.001 9.356 1.7149 -0.1590 -0.8633 26513TIP3 OH236112 10.462 8.977 3.237 0.4261 -0.0551 0.2373 26513TIP3 H136113 10.421 9.058 3.207 -0.0853 -0.0350 0.9700 26513TIP3 H236114 10.435 8.968 3.328 1.3647 -0.4845 0.4932 26514TIP3 OH236115 1.183 8.760 3.950 0.5345 -0.2677 -0.6068 26514TIP3 H136116 1.278 8.759 3.934 0.5053 0.1382 -0.8077 26514TIP3 H236117 1.175 8.774 4.045 0.7140 -3.0679 -0.1091 26515TIP3 OH236118 11.161 0.501 0.486 -0.2651 0.6627 -0.1705 26515TIP3 H136119 11.106 0.575 0.513 -0.5314 0.1988 0.5993 26515TIP3 H236120 11.108 0.424 0.504 -0.8292 0.3233 -2.9531 26516TIP3 OH236121 0.850 9.457 12.880 0.4353 -0.1597 0.5063 26516TIP3 H136122 0.940 9.479 12.902 -0.0494 0.6440 1.8283 26516TIP3 H236123 0.803 9.540 12.887 -0.3657 -0.5015 -0.5030 26517TIP3 OH236124 8.144 0.953 3.432 -0.0217 0.0703 -0.3281 26517TIP3 H136125 8.138 1.027 3.371 -1.6537 1.9080 1.9058 26517TIP3 H236126 8.077 0.891 3.402 0.1464 0.2775 -1.1708 26518TIP3 OH236127 3.710 2.938 0.157 -0.7074 0.5345 0.1573 26518TIP3 H136128 3.720 3.029 0.184 -1.4487 0.2690 1.4626 26518TIP3 H236129 3.668 2.895 0.233 -0.4818 -0.8589 -0.4647 26519TIP3 OH236130 1.971 10.307 10.886 0.3935 0.0169 -0.8203 26519TIP3 H136131 1.937 10.379 10.938 1.5164 1.8678 -2.5139 26519TIP3 H236132 1.900 10.243 10.885 -1.0132 1.4850 -0.0152 26520TIP3 OH236133 11.075 4.505 12.939 -0.1905 -0.6863 -0.0314 26520TIP3 H136134 11.039 4.444 13.003 2.1221 -2.2994 -0.1677 26520TIP3 H236135 11.015 4.500 12.864 -0.6683 -1.8912 0.4160 26521TIP3 OH236136 8.194 5.199 0.470 0.6951 -0.0313 0.1232 26521TIP3 H136137 8.246 5.156 0.402 -0.2093 0.8303 -1.1484 26521TIP3 H236138 8.120 5.140 0.485 -0.5023 0.9607 -1.5633 26522TIP3 OH236139 8.048 8.862 0.259 -0.2153 0.1508 0.4554 26522TIP3 H136140 8.134 8.903 0.263 -0.2643 0.3388 -0.2912 26522TIP3 H236141 8.009 8.878 0.345 1.8267 -2.9021 2.1322 26523TIP3 OH236142 9.992 3.121 2.641 -0.2551 0.1970 -0.1018 26523TIP3 H136143 9.923 3.064 2.675 -1.0160 0.7550 -0.6685 26523TIP3 H236144 10.071 3.067 2.643 -0.3246 0.1082 2.1868 26524TIP3 OH236145 6.352 9.376 1.424 0.3718 0.2422 0.1321 26524TIP3 H136146 6.429 9.324 1.444 0.4752 0.4190 0.1933 26524TIP3 H236147 6.304 9.325 1.358 0.6586 0.2432 -0.0764 26525TIP3 OH236148 10.799 7.354 10.693 0.2046 -0.6380 -0.1817 26525TIP3 H136149 10.715 7.353 10.647 -0.6790 -0.0445 1.3263 26525TIP3 H236150 10.809 7.265 10.727 1.4751 -1.4409 -2.4894 26526TIP3 OH236151 5.329 3.662 12.839 -1.0456 -0.3431 0.0578 26526TIP3 H136152 5.331 3.569 12.818 0.7143 -0.7591 1.8314 26526TIP3 H236153 5.322 3.705 12.754 -1.6360 -2.0790 -0.8122 26527TIP3 OH236154 3.387 0.111 11.498 -0.7655 0.1716 0.2045 26527TIP3 H136155 3.335 0.183 11.535 0.2781 0.4987 1.0852 26527TIP3 H236156 3.474 0.149 11.486 -0.5483 -0.5614 -0.6420 26528TIP3 OH236157 10.459 1.929 12.153 0.3060 -0.4900 0.6599 26528TIP3 H136158 10.540 1.962 12.192 1.2614 -0.0448 -1.5674 26528TIP3 H236159 10.485 1.899 12.066 -2.0814 0.5707 -0.5053 26529TIP3 OH236160 9.126 2.455 4.697 0.8360 0.4466 -0.1704 26529TIP3 H136161 9.084 2.432 4.780 -1.3186 3.0159 -0.4086 26529TIP3 H236162 9.171 2.538 4.715 0.9639 0.6493 -1.3577 26530TIP3 OH236163 0.529 8.004 1.890 -0.3155 0.2567 -0.3621 26530TIP3 H136164 0.569 7.927 1.850 -0.0011 0.2026 0.0516 26530TIP3 H236165 0.519 8.067 1.818 -0.9703 -0.3232 -0.7891 26531TIP3 OH236166 10.073 7.315 1.039 0.1580 0.3202 -0.1591 26531TIP3 H136167 10.031 7.392 1.003 -0.0663 -0.6055 -1.9528 26531TIP3 H236168 10.057 7.321 1.134 -0.2139 2.2160 -0.3058 26532TIP3 OH236169 7.491 2.846 13.548 0.6531 -0.1576 0.3043 26532TIP3 H136170 7.485 2.901 13.627 2.0251 1.6737 -0.7707 26532TIP3 H236171 7.524 2.762 13.580 1.8618 0.7592 1.6326 26533TIP3 OH236172 10.084 2.006 5.277 0.3920 0.2346 -0.0919 26533TIP3 H136173 10.082 1.957 5.195 4.3827 -0.6450 0.1066 26533TIP3 H236174 10.117 2.093 5.251 3.5581 -0.6226 0.5796 26534TIP3 OH236175 9.389 1.255 1.054 -0.3383 0.7861 0.3315 26534TIP3 H136176 9.473 1.217 1.031 -1.7577 -1.4953 -1.6064 26534TIP3 H236177 9.372 1.320 0.986 -0.5933 0.4475 0.0640 26535TIP3 OH236178 10.395 0.039 1.428 0.1245 -0.7413 0.0266 26535TIP3 H136179 10.335 0.102 1.468 0.5312 -1.0196 1.1206 26535TIP3 H236180 10.468 0.092 1.396 1.1766 -0.7125 2.2321 26536TIP3 OH236181 0.219 1.949 2.171 0.4135 -0.7804 -0.3229 26536TIP3 H136182 0.273 1.961 2.249 0.3175 -1.0172 -0.2198 26536TIP3 H236183 0.281 1.954 2.098 0.4132 0.0972 -0.2721 26537TIP3 OH236184 6.945 10.543 3.299 -0.7236 -0.2036 0.1406 26537TIP3 H136185 7.014 10.606 3.279 -0.6039 -0.1317 0.7774 26537TIP3 H236186 6.865 10.583 3.265 -0.3584 -0.6214 -1.2854 26538TIP3 OH236187 7.371 4.925 13.489 0.5684 -0.0221 0.7362 26538TIP3 H136188 7.317 4.913 13.568 2.3453 -0.3577 1.9510 26538TIP3 H236189 7.428 4.848 13.487 0.0753 -0.3906 -1.3259 26539TIP3 OH236190 4.881 2.520 2.893 -1.1237 -0.2235 -0.1606 26539TIP3 H136191 4.853 2.434 2.923 -1.3851 0.8161 3.0183 26539TIP3 H236192 4.970 2.529 2.927 -0.7642 0.4265 -1.2369 26540TIP3 OH236193 7.299 6.639 2.604 1.0582 0.0944 -0.6198 26540TIP3 H136194 7.341 6.724 2.617 0.8508 0.3287 -1.3766 26540TIP3 H236195 7.366 6.575 2.627 -0.1477 0.3177 4.5295 26541TIP3 OH236196 10.603 8.872 0.895 0.2224 -0.1163 0.0399 26541TIP3 H136197 10.508 8.885 0.894 0.4613 1.9587 -0.9597 26541TIP3 H236198 10.636 8.943 0.950 1.2492 -0.2033 -0.4485 26542TIP3 OH236199 8.532 9.744 0.210 0.1453 0.4450 0.5454 26542TIP3 H136200 8.469 9.811 0.239 0.2498 1.1099 -0.6826 26542TIP3 H236201 8.612 9.793 0.191 0.0639 0.0685 -0.8772 26543TIP3 OH236202 9.538 7.443 9.057 0.0087 0.9417 0.1384 26543TIP3 H136203 9.556 7.354 9.086 -0.7807 0.3526 -1.0809 26543TIP3 H236204 9.611 7.495 9.092 -0.2244 0.0894 1.9901 26544TIP3 OH236205 8.121 2.135 4.890 -0.8759 0.3765 0.2673 26544TIP3 H136206 8.044 2.101 4.934 -1.0484 1.9474 1.2607 26544TIP3 H236207 8.157 2.200 4.951 -0.4261 1.7576 -1.4020 26545TIP3 OH236208 1.118 2.564 0.951 0.6348 0.2650 0.5501 26545TIP3 H136209 1.048 2.544 0.889 1.7668 -1.6328 -0.2048 26545TIP3 H236210 1.198 2.532 0.909 1.7717 1.0558 1.9987 26546TIP3 OH236211 11.598 3.154 0.592 0.0106 -0.8967 -0.3256 26546TIP3 H136212 11.622 3.113 0.675 0.3705 -1.7631 -0.8356 26546TIP3 H236213 11.512 3.192 0.607 1.2688 1.5294 1.3025 26547TIP3 OH236214 0.794 3.680 0.942 0.3440 -0.3020 0.3287 26547TIP3 H136215 0.753 3.686 1.028 -1.7436 -2.5301 -0.4153 26547TIP3 H236216 0.721 3.687 0.880 1.6219 -0.1795 -1.2220 26548TIP3 OH236217 1.870 2.997 13.592 -0.1255 0.0431 -0.2036 26548TIP3 H136218 1.896 2.992 13.500 0.3095 -3.1459 -0.0091 26548TIP3 H236219 1.776 2.977 13.591 -0.9252 3.2389 -0.1378 26549TIP3 OH236220 6.450 10.383 0.977 -0.1596 -0.0294 -0.8335 26549TIP3 H136221 6.431 10.476 0.980 1.0901 0.2471 -0.8492 26549TIP3 H236222 6.505 10.372 0.900 0.3842 -0.6402 -0.3743 26550TIP3 OH236223 11.403 6.905 12.751 0.0600 -0.5413 0.3820 26550TIP3 H136224 11.313 6.881 12.774 0.2281 0.2087 1.9974 26550TIP3 H236225 11.410 6.997 12.776 0.6224 0.1053 -1.9014 26551TIP3 OH236226 0.996 0.721 1.152 -0.5025 0.1875 0.1683 26551TIP3 H136227 0.958 0.634 1.143 0.6298 -0.1438 -2.2157 26551TIP3 H236228 0.966 0.769 1.075 1.4818 0.8202 -0.2674 26552TIP3 OH236229 8.220 7.630 9.517 -0.1018 0.0141 -0.0800 26552TIP3 H136230 8.133 7.623 9.557 0.2178 1.3038 0.8862 26552TIP3 H236231 8.238 7.724 9.513 1.1970 -0.2260 -0.3929 26553TIP3 OH236232 3.839 3.558 0.549 -0.1012 -0.7193 -0.1959 26553TIP3 H136233 3.815 3.632 0.493 -0.4619 -0.7546 -0.0890 26553TIP3 H236234 3.798 3.577 0.633 1.9602 0.2452 0.6469 26554TIP3 OH236235 10.583 8.400 0.752 -0.0099 0.4292 -0.0204 26554TIP3 H136236 10.632 8.473 0.713 -2.0478 1.4123 -0.9154 26554TIP3 H236237 10.555 8.434 0.837 0.3055 0.1271 0.2022 26555TIP3 OH236238 4.080 7.716 2.123 -0.5415 0.2007 -0.0171 26555TIP3 H136239 4.078 7.622 2.140 -3.0585 0.2476 0.3795 26555TIP3 H236240 4.091 7.756 2.209 1.4405 0.3087 -0.2788 26556TIP3 OH236241 11.524 6.154 3.717 -0.4031 -0.5761 0.1815 26556TIP3 H136242 11.485 6.128 3.800 -0.0178 -0.0127 0.5445 26556TIP3 H236243 11.486 6.240 3.699 -0.7253 -0.8349 -0.3842 26557TIP3 OH236244 5.885 1.197 2.027 1.1212 -0.2116 0.0933 26557TIP3 H136245 5.831 1.274 2.010 1.3885 -0.2378 -0.9527 26557TIP3 H236246 5.823 1.129 2.054 0.5482 -0.3420 -1.4382 26558TIP3 OH236247 2.742 9.901 5.430 -0.0241 0.4267 -0.4316 26558TIP3 H136248 2.710 9.978 5.383 -0.8114 -0.1020 -0.7659 26558TIP3 H236249 2.827 9.882 5.390 -0.6396 0.0402 -1.5734 26559TIP3 OH236250 5.700 1.382 10.537 -0.0781 0.0961 0.2159 26559TIP3 H136251 5.619 1.334 10.521 -0.0681 -0.3227 1.3261 26559TIP3 H236252 5.679 1.441 10.610 0.8179 -0.5700 1.0343 26560TIP3 OH236253 4.662 1.779 4.464 -0.5353 0.1499 0.4740 26560TIP3 H136254 4.710 1.734 4.534 -0.5788 1.3475 1.3014 26560TIP3 H236255 4.723 1.844 4.431 -1.4101 1.4030 1.2473 26561TIP3 OH236256 11.062 7.133 8.659 0.3650 -0.0383 0.2955 26561TIP3 H136257 11.059 7.038 8.644 -1.0675 -0.3169 2.0454 26561TIP3 H236258 10.984 7.166 8.614 -0.3654 -0.0198 1.5385 26562TIP3 OH236259 6.170 0.503 2.247 -0.1071 0.2044 -0.1844 26562TIP3 H136260 6.076 0.496 2.262 0.1611 -2.2890 0.9174 26562TIP3 H236261 6.180 0.579 2.190 -2.8156 0.2864 -0.6901 26563TIP3 OH236262 0.056 9.073 2.720 -0.1012 0.1665 0.5549 26563TIP3 H136263 0.139 9.025 2.727 0.9104 1.6621 -0.5012 26563TIP3 H236264 0.021 9.075 2.809 0.1423 -1.9036 0.7399 26564TIP3 OH236265 8.636 10.684 11.502 -0.2828 -0.4368 0.2998 26564TIP3 H136266 8.674 10.603 11.539 3.9943 1.1115 -0.0860 26564TIP3 H236267 8.641 10.747 11.574 0.3227 0.4672 -0.5116 26565TIP3 OH236268 8.952 5.753 1.019 0.3134 -0.1575 0.1101 26565TIP3 H136269 8.983 5.843 1.028 -2.3153 0.7771 0.7804 26565TIP3 H236270 9.018 5.700 1.064 0.2940 1.8116 2.7188 26566TIP3 OH236271 0.872 8.632 0.808 -0.4333 0.6089 0.1173 26566TIP3 H136272 0.882 8.726 0.822 0.9469 0.5402 -0.2759 26566TIP3 H236273 0.803 8.625 0.742 0.1804 1.4078 -0.6346 26567TIP3 OH236274 5.996 11.026 2.615 0.1916 0.1411 0.9142 26567TIP3 H136275 6.005 11.075 2.534 -0.5763 0.3244 0.9359 26567TIP3 H236276 5.907 11.044 2.645 0.2749 -0.3750 1.5037 26568TIP3 OH236277 9.991 2.039 2.287 -0.4294 0.1409 -0.0881 26568TIP3 H136278 9.944 1.956 2.282 -1.1373 0.5213 -0.0386 26568TIP3 H236279 10.058 2.026 2.354 -0.2207 -0.5344 -0.4233 26569TIP3 OH236280 1.611 11.200 1.272 0.0254 0.1349 -0.3052 26569TIP3 H136281 1.621 11.257 1.196 -0.5764 1.6114 0.6735 26569TIP3 H236282 1.527 11.156 1.259 0.3138 -0.2539 -0.8834 26570TIP3 OH236283 2.376 1.479 11.144 0.0878 -0.4646 0.0683 26570TIP3 H136284 2.454 1.473 11.088 -0.1610 -1.5248 -0.1985 26570TIP3 H236285 2.303 1.454 11.087 -0.2382 -1.0351 0.7181 26571TIP3 OH236286 10.647 10.856 4.703 -0.4751 -0.0010 -1.1074 26571TIP3 H136287 10.608 10.897 4.780 -0.1975 1.7915 -1.8752 26571TIP3 H236288 10.573 10.836 4.646 -0.7913 -2.2701 -0.0264 26572TIP3 OH236289 0.149 7.431 1.650 -0.4668 -0.6126 -0.2765 26572TIP3 H136290 0.159 7.413 1.557 -1.4718 -0.2136 -0.4751 26572TIP3 H236291 0.090 7.362 1.682 -2.5451 0.9008 -0.5873 26573TIP3 OH236292 5.570 5.747 2.405 0.4752 -0.4600 0.2268 26573TIP3 H136293 5.534 5.806 2.471 0.3821 1.2240 -1.2588 26573TIP3 H236294 5.579 5.663 2.450 2.1066 1.0312 2.9019 26574TIP3 OH236295 0.194 2.676 0.242 0.1681 0.0764 -0.2679 26574TIP3 H136296 0.116 2.712 0.284 1.3415 0.8290 1.4050 26574TIP3 H236297 0.232 2.749 0.194 0.1830 -0.1051 -0.5297 26575TIP3 OH236298 8.678 9.937 1.871 -1.0897 0.0354 0.0829 26575TIP3 H136299 8.584 9.948 1.864 -1.2921 0.2465 2.4912 26575TIP3 H236300 8.690 9.871 1.939 0.5074 -0.8713 -0.9977 26576TIP3 OH236301 7.811 5.565 0.933 -0.1153 -0.4238 0.6623 26576TIP3 H136302 7.856 5.649 0.927 -0.3122 -0.4289 -2.0052 26576TIP3 H236303 7.751 5.575 1.007 -0.6251 2.0608 -0.0049 26577TIP3 OH236304 2.364 3.656 0.149 -0.7513 -0.4361 0.7250 26577TIP3 H136305 2.293 3.690 0.203 -1.5024 0.4838 -0.7838 26577TIP3 H236306 2.382 3.725 0.086 2.7627 0.1171 2.1260 26578TIP3 OH236307 9.225 7.289 13.049 0.4311 -0.2063 -0.2782 26578TIP3 H136308 9.160 7.309 13.116 -0.8127 1.9131 -1.9791 26578TIP3 H236309 9.255 7.201 13.071 -3.2593 -1.4670 0.4606 26579TIP3 OH236310 2.358 2.389 4.331 -0.2154 -0.6849 0.2065 26579TIP3 H136311 2.357 2.336 4.411 -0.7120 -1.5464 -0.3588 26579TIP3 H236312 2.404 2.335 4.267 1.6731 0.6663 0.3251 26580TIP3 OH236313 11.508 1.882 3.531 0.3215 0.0375 -0.1870 26580TIP3 H136314 11.451 1.843 3.597 0.5242 -0.1333 -0.1115 26580TIP3 H236315 11.453 1.891 3.454 -0.3286 1.5422 0.4075 26581TIP3 OH236316 10.311 3.090 11.818 -0.2543 0.6521 -0.1745 26581TIP3 H136317 10.308 3.150 11.743 1.3117 0.5519 -0.3410 26581TIP3 H236318 10.249 3.021 11.796 -0.7816 1.3022 -0.7726 26582TIP3 OH236319 11.283 2.934 12.697 -0.0478 -0.6049 0.1756 26582TIP3 H136320 11.201 2.978 12.675 0.2480 -0.6839 -1.1756 26582TIP3 H236321 11.257 2.864 12.757 -1.0552 -0.9386 -0.6109 26583TIP3 OH236322 11.031 8.106 1.883 -0.0076 -0.2948 0.0629 26583TIP3 H136323 11.037 8.130 1.975 0.7164 -0.1107 -0.0243 26583TIP3 H236324 11.011 8.188 1.838 1.5995 0.0075 -0.1430 26584TIP3 OH236325 8.214 7.403 12.928 -0.4586 0.0171 0.8377 26584TIP3 H136326 8.242 7.457 12.855 -1.1483 -0.7744 -0.0554 26584TIP3 H236327 8.288 7.401 12.988 0.4579 -0.0322 -0.2695 26585TIP3 OH236328 9.599 7.241 11.658 0.3931 0.2221 -0.4847 26585TIP3 H136329 9.674 7.227 11.599 0.9827 0.7874 0.1217 26585TIP3 H236330 9.596 7.335 11.670 0.0953 0.1318 0.1580 26586TIP3 OH236331 5.170 9.844 12.107 0.3193 -0.3062 -0.5852 26586TIP3 H136332 5.086 9.842 12.154 0.2902 0.3175 -0.6024 26586TIP3 H236333 5.164 9.920 12.049 0.8831 -0.2723 -0.6105 26587TIP3 OH236334 2.105 9.840 0.995 0.0627 -0.7370 0.6669 26587TIP3 H136335 2.097 9.783 0.918 3.2308 -2.3543 1.3824 26587TIP3 H236336 2.176 9.900 0.973 -0.4187 0.1689 1.5395 26588TIP3 OH236337 9.691 4.827 2.495 0.2672 -0.1392 -0.2495 26588TIP3 H136338 9.699 4.746 2.445 1.3610 0.1015 -0.5018 26588TIP3 H236339 9.616 4.813 2.553 0.2113 -1.1803 -0.5614 26589TIP3 OH236340 1.835 1.876 1.430 -0.5287 0.0747 0.3337 26589TIP3 H136341 1.908 1.884 1.368 -0.5355 1.9431 0.5055 26589TIP3 H236342 1.836 1.784 1.457 0.7832 -0.2918 -0.8419 26590TIP3 OH236343 9.216 2.479 4.210 -0.1544 0.4498 -0.1081 26590TIP3 H136344 9.223 2.390 4.176 -0.3285 1.5746 -3.5521 26590TIP3 H236345 9.141 2.516 4.163 0.4253 2.6494 0.5803 26591TIP3 OH236346 1.157 5.221 2.820 0.6191 0.5616 -0.9248 26591TIP3 H136347 1.231 5.161 2.814 -0.2004 -0.5665 -0.1565 26591TIP3 H236348 1.196 5.304 2.846 1.4394 -0.5623 1.8629 26592TIP3 OH236349 0.348 5.213 11.272 -0.0845 -0.5376 0.5519 26592TIP3 H136350 0.325 5.251 11.357 -0.6608 1.4651 -0.4523 26592TIP3 H236351 0.436 5.244 11.255 0.7913 -2.4897 1.2130 26593TIP3 OH236352 2.814 7.421 13.005 0.0731 -0.1694 0.5894 26593TIP3 H136353 2.718 7.423 13.008 0.0961 0.3429 1.2019 26593TIP3 H236354 2.841 7.491 13.064 0.8441 -1.6892 2.1310 26594TIP3 OH236355 9.140 7.753 1.467 0.3936 -0.4372 0.1848 26594TIP3 H136356 9.181 7.838 1.486 -0.4631 -0.0374 0.3242 26594TIP3 H236357 9.189 7.690 1.520 0.3884 0.1299 0.8841 26595TIP3 OH236358 1.420 10.366 9.124 0.1526 0.1765 -0.0816 26595TIP3 H136359 1.418 10.429 9.052 -0.1308 1.5019 1.0541 26595TIP3 H236360 1.371 10.291 9.091 -2.2493 1.7712 -0.3731 26596TIP3 OH236361 0.272 1.416 3.554 0.0716 0.5910 0.4859 26596TIP3 H136362 0.229 1.340 3.592 1.7764 -0.6853 -0.0509 26596TIP3 H236363 0.203 1.459 3.502 -1.0879 -0.1632 1.3536 26597TIP3 OH236364 0.907 7.642 12.346 -0.8577 -0.0219 -0.0071 26597TIP3 H136365 0.823 7.662 12.306 -0.0887 4.6266 0.1187 26597TIP3 H236366 0.888 7.633 12.439 -1.3830 -0.5452 -0.1631 26598TIP3 OH236367 0.181 5.349 11.071 -0.7404 -0.3977 -0.6701 26598TIP3 H136368 0.228 5.284 11.124 -0.3394 1.6800 1.6919 26598TIP3 H236369 0.248 5.415 11.050 -1.7424 0.6661 -0.5857 26599TIP3 OH236370 9.080 9.644 2.585 0.0247 0.5752 0.3570 26599TIP3 H136371 9.052 9.733 2.564 -1.5359 1.0671 3.9079 26599TIP3 H236372 9.164 9.656 2.629 0.2286 0.1959 0.0731 26600TIP3 OH236373 10.271 4.315 3.459 0.1036 -0.2862 -0.3005 26600TIP3 H136374 10.197 4.319 3.519 -0.5723 0.2988 -1.1631 26600TIP3 H236375 10.346 4.296 3.516 -0.5543 0.0249 0.6987 26601TIP3 OH236376 4.061 11.559 11.659 0.1649 -0.2598 0.3781 26601TIP3 H136377 4.147 11.530 11.690 -0.4252 -1.5144 0.9383 26601TIP3 H236378 4.024 11.608 11.732 0.3020 0.0561 0.2351 26602TIP3 OH236379 2.460 10.818 12.922 -0.0308 -0.3618 0.4505 26602TIP3 H136380 2.523 10.882 12.956 -0.0585 -0.7319 1.2144 26602TIP3 H236381 2.374 10.854 12.946 -0.1323 0.2001 -0.6889 26603TIP3 OH236382 11.001 5.100 3.215 -0.3748 0.1299 -0.2280 26603TIP3 H136383 10.968 5.021 3.259 0.7315 -1.3684 -1.9504 26603TIP3 H236384 11.095 5.099 3.231 -0.5781 2.4815 1.7198 26604TIP3 OH236385 0.056 3.615 1.513 -0.0133 -0.5669 0.2243 26604TIP3 H136386 0.096 3.698 1.538 -0.8189 1.0891 -3.2503 26604TIP3 H236387 -0.033 3.620 1.546 0.6400 -1.3285 2.2758 26605TIP3 OH236388 0.377 3.985 10.418 -0.1731 0.5261 -0.1799 26605TIP3 H136389 0.363 4.072 10.380 -0.9382 0.8730 0.8704 26605TIP3 H236390 0.331 3.987 10.501 -0.6953 -1.0854 -0.3940 26606TIP3 OH236391 2.629 10.169 13.498 -0.2670 -0.1592 -0.3290 26606TIP3 H136392 2.655 10.080 13.521 -0.5183 -0.6658 -1.9124 26606TIP3 H236393 2.711 10.218 13.492 -0.2092 0.2318 2.3293 26607TIP3 OH236394 4.785 10.266 1.239 -0.2854 -0.1041 -0.3124 26607TIP3 H136395 4.778 10.302 1.150 0.8821 0.8796 -0.0312 26607TIP3 H236396 4.802 10.173 1.226 1.3354 0.2753 -1.1715 26608TIP3 OH236397 10.845 4.349 10.877 0.4353 -0.2875 0.4511 26608TIP3 H136398 10.828 4.320 10.788 -0.4881 1.6660 -0.0676 26608TIP3 H236399 10.938 4.373 10.876 0.1656 0.7988 -0.3407 26609TIP3 OH236400 11.139 1.805 11.820 -0.6613 -0.2261 0.3349 26609TIP3 H136401 11.159 1.761 11.737 -1.8224 2.1347 -1.3253 26609TIP3 H236402 11.223 1.814 11.864 -0.1326 -2.2766 -0.1443 26610TIP3 OH236403 7.049 7.865 13.495 -0.2649 0.5854 -0.2003 26610TIP3 H136404 6.973 7.868 13.437 -1.1515 3.2626 0.9543 26610TIP3 H236405 7.109 7.803 13.453 -3.0597 -1.7099 -1.0999 26611TIP3 OH236406 7.820 10.060 9.685 0.2637 0.3405 0.4980 26611TIP3 H136407 7.789 10.030 9.599 2.1206 1.5398 -0.6453 26611TIP3 H236408 7.784 10.148 9.694 1.7961 1.0502 -0.0472 26612TIP3 OH236409 0.279 4.598 1.843 0.5108 -0.5241 -0.4425 26612TIP3 H136410 0.366 4.561 1.829 0.3204 -0.0375 -3.4036 26612TIP3 H236411 0.247 4.618 1.756 -2.8449 -1.1907 0.5056 26613TIP3 OH236412 9.104 9.420 0.633 -0.3643 0.1266 -0.0353 26613TIP3 H136413 9.047 9.402 0.557 -3.3840 1.7639 1.6571 26613TIP3 H236414 9.142 9.505 0.614 -0.8910 0.4057 0.1517 26614TIP3 OH236415 9.609 7.983 2.606 0.7316 0.1431 -0.1727 26614TIP3 H136416 9.623 7.892 2.630 -1.9880 -0.4952 -0.7254 26614TIP3 H236417 9.567 8.023 2.682 -0.2439 0.2864 -0.7640 26615TIP3 OH236418 11.089 1.730 12.161 0.0734 -0.1765 -0.6341 26615TIP3 H136419 11.183 1.719 12.145 -0.0230 -0.0648 -1.2921 26615TIP3 H236420 11.064 1.653 12.211 0.4364 -0.4089 -0.8041 26616TIP3 OH236421 8.803 9.173 11.500 -0.4573 -0.2817 -0.6825 26616TIP3 H136422 8.746 9.134 11.434 -1.8888 0.3215 0.1595 26616TIP3 H236423 8.837 9.099 11.550 -0.5073 -0.6498 -1.1918 26617TIP3 OH236424 5.760 7.036 12.698 0.2590 0.1550 0.2748 26617TIP3 H136425 5.766 7.051 12.604 1.6163 -0.3205 0.2664 26617TIP3 H236426 5.815 7.103 12.737 1.8827 -1.2785 0.5483 26618TIP3 OH236427 8.828 5.833 12.111 0.4513 -0.1390 0.2727 26618TIP3 H136428 8.793 5.896 12.174 2.1184 -0.2606 1.4000 26618TIP3 H236429 8.844 5.754 12.164 0.5035 -0.7484 -0.6321 26619TIP3 OH236430 7.188 11.120 3.335 0.4278 0.1767 -0.0722 26619TIP3 H136431 7.169 11.166 3.417 0.0370 0.8335 -0.5214 26619TIP3 H236432 7.232 11.040 3.362 1.0532 0.7775 0.7350 26620TIP3 OH236433 9.295 8.028 9.807 0.5666 0.2031 -0.2935 26620TIP3 H136434 9.344 7.946 9.808 -1.1410 -0.8464 -0.3629 26620TIP3 H236435 9.356 8.091 9.766 1.7581 -1.0892 -0.5979 26621TIP3 OH236436 10.554 3.546 4.008 0.2765 0.7064 0.7463 26621TIP3 H136437 10.625 3.599 4.045 -0.3430 0.6766 1.9997 26621TIP3 H236438 10.594 3.461 3.992 0.4790 0.6223 1.6507 26622TIP3 OH236439 0.417 6.258 10.826 -0.1117 -0.0339 -0.0645 26622TIP3 H136440 0.428 6.165 10.805 3.0815 0.6889 -2.2689 26622TIP3 H236441 0.499 6.283 10.867 -0.5421 2.0489 -0.3708 26623TIP3 OH236442 8.851 8.765 1.132 0.0640 0.3620 -0.1353 26623TIP3 H136443 8.876 8.856 1.145 0.8246 -0.1149 2.1685 26623TIP3 H236444 8.779 8.750 1.195 1.4792 -1.1755 1.2325 26624TIP3 OH236445 11.016 1.919 13.354 0.1631 0.5015 0.4586 26624TIP3 H136446 11.012 1.981 13.281 -1.1039 1.3129 1.1803 26624TIP3 H236447 11.109 1.917 13.379 0.5364 0.5526 -0.8682 26625TIP3 OH236448 9.722 4.829 12.636 0.1738 -0.4241 -0.2119 26625TIP3 H136449 9.733 4.739 12.665 -0.9223 -0.8044 -0.9036 26625TIP3 H236450 9.737 4.882 12.714 -0.7710 -1.3079 0.5954 26626TIP3 OH236451 5.358 1.403 1.881 -0.1417 0.1831 0.0482 26626TIP3 H136452 5.414 1.325 1.873 -0.5331 -0.1330 0.3647 26626TIP3 H236453 5.406 1.471 1.834 0.2506 -0.2244 -0.1554 26627TIP3 OH236454 3.677 2.488 2.435 -0.0617 0.2333 -0.0647 26627TIP3 H136455 3.703 2.578 2.457 0.5692 0.2479 -0.8083 26627TIP3 H236456 3.581 2.490 2.435 -0.0556 0.8228 0.2546 26628TIP3 OH236457 4.632 2.678 4.224 -0.4821 0.0946 0.0201 26628TIP3 H136458 4.684 2.609 4.183 0.6601 0.1614 1.2730 26628TIP3 H236459 4.553 2.634 4.255 0.1989 -0.6567 0.7357 26629TIP3 OH236460 8.339 3.285 1.807 -0.1038 0.3389 0.1081 26629TIP3 H136461 8.252 3.268 1.770 -0.3688 -0.5478 1.0999 26629TIP3 H236462 8.350 3.380 1.799 -1.3658 0.5287 0.4107 26630TIP3 OH236463 0.880 2.843 2.788 0.8248 0.0439 -0.3974 26630TIP3 H136464 0.858 2.888 2.707 -0.3092 1.0388 0.4281 26630TIP3 H236465 0.826 2.885 2.855 1.8210 -0.6520 0.9105 26631TIP3 OH236466 9.824 8.272 0.295 0.2602 -0.1016 -0.0964 26631TIP3 H136467 9.918 8.269 0.314 0.4279 -0.2435 -0.8976 26631TIP3 H236468 9.809 8.196 0.240 -0.4415 -0.3858 0.4739 26632TIP3 OH236469 8.373 2.626 1.118 -0.4528 -0.1037 -0.0917 26632TIP3 H136470 8.290 2.636 1.072 -0.9770 0.6639 0.9731 26632TIP3 H236471 8.424 2.703 1.094 -0.4331 -0.0831 0.0155 26633TIP3 OH236472 11.091 8.014 1.399 -0.1621 -0.6886 0.1690 26633TIP3 H136473 11.055 8.030 1.487 -1.9419 -1.2914 -0.4155 26633TIP3 H236474 11.113 8.101 1.366 0.5134 -0.4508 1.1832 26634TIP3 OH236475 9.206 6.506 12.358 -0.4223 -0.7667 -0.1384 26634TIP3 H136476 9.261 6.466 12.425 -1.1931 -1.3695 0.1424 26634TIP3 H236477 9.265 6.518 12.283 -0.0648 -2.0387 -0.0870 26635TIP3 OH236478 2.623 2.672 9.236 -0.0708 0.3452 -0.2212 26635TIP3 H136479 2.574 2.725 9.172 1.1738 -0.4878 -1.9320 26635TIP3 H236480 2.619 2.724 9.316 -0.5848 2.0906 -1.2965 26636TIP3 OH236481 4.166 5.500 0.927 -0.3234 -0.1614 -0.2055 26636TIP3 H136482 4.123 5.493 0.842 -1.6890 -0.2913 0.4751 26636TIP3 H236483 4.220 5.579 0.920 -3.0860 1.8958 -0.0896 26637TIP3 OH236484 10.993 3.377 12.912 0.1383 0.1243 0.2874 26637TIP3 H136485 10.908 3.337 12.895 0.3108 0.6202 -2.0714 26637TIP3 H236486 11.003 3.443 12.843 2.6810 -0.3195 0.1281 26638TIP3 OH236487 11.284 0.727 4.091 -0.4337 0.0441 -0.0990 26638TIP3 H136488 11.310 0.810 4.130 -0.3014 -0.0268 -0.0358 26638TIP3 H236489 11.257 0.673 4.165 0.7433 -0.4301 0.0034 26639TIP3 OH236490 7.290 3.381 2.605 0.3176 0.0956 -0.4140 26639TIP3 H136491 7.267 3.471 2.630 1.1278 0.5579 -1.2468 26639TIP3 H236492 7.375 3.390 2.562 0.7490 -1.1792 0.1397 26640TIP3 OH236493 11.441 4.939 1.798 0.1907 0.2688 -0.3889 26640TIP3 H136494 11.523 4.956 1.752 0.2793 0.3183 -0.2121 26640TIP3 H236495 11.444 4.996 1.875 0.4609 -0.5005 0.1798 26641TIP3 OH236496 0.470 4.157 4.204 0.0958 -0.1022 -0.3752 26641TIP3 H136497 0.563 4.178 4.208 -0.1453 0.7860 2.0901 26641TIP3 H236498 0.426 4.240 4.223 -1.2045 -0.6284 -0.9734 26642TIP3 OH236499 11.373 1.779 3.770 -0.2997 -0.7935 0.2165 26642TIP3 H136500 11.360 1.703 3.715 -1.4825 0.8671 -1.9512 26642TIP3 H236501 11.287 1.819 3.779 0.3491 0.5694 0.8435 26643TIP3 OH236502 5.392 5.313 3.278 -0.0166 -0.0868 -0.2385 26643TIP3 H136503 5.305 5.321 3.318 0.2770 0.6689 0.2755 26643TIP3 H236504 5.408 5.219 3.275 -0.5112 -0.2015 0.4257 26644TIP3 OH236505 8.855 1.939 0.088 -0.0526 0.3706 -0.2262 26644TIP3 H136506 8.801 1.909 0.015 1.4336 0.0288 -1.2279 26644TIP3 H236507 8.945 1.932 0.056 0.7022 -0.5217 1.9162 26645TIP3 OH236508 7.128 11.528 13.389 0.4752 0.1238 -0.3783 26645TIP3 H136509 7.169 11.540 13.475 -1.8634 1.8912 0.6050 26645TIP3 H236510 7.049 11.476 13.407 -0.3839 1.0499 -1.3249 26646TIP3 OH236511 6.542 2.315 4.030 0.5148 -0.6197 0.5137 26646TIP3 H136512 6.559 2.343 3.941 1.3625 -0.4043 0.7334 26646TIP3 H236513 6.463 2.262 4.024 -0.5779 0.9906 -0.0684 26647TIP3 OH236514 1.311 10.598 4.978 0.3304 0.2791 -0.2131 26647TIP3 H136515 1.293 10.691 4.959 -0.2221 0.2310 0.0503 26647TIP3 H236516 1.234 10.552 4.943 0.1768 0.0100 0.4648 26648TIP3 OH236517 4.455 1.783 11.785 0.0697 0.2734 0.3966 26648TIP3 H136518 4.479 1.854 11.845 -2.0865 0.6412 0.8861 26648TIP3 H236519 4.413 1.718 11.841 -2.8348 1.0299 -0.7490 26649TIP3 OH236520 7.368 10.885 1.693 -0.2567 -0.0366 -0.1101 26649TIP3 H136521 7.277 10.901 1.667 -0.6419 -0.2027 1.0728 26649TIP3 H236522 7.414 10.966 1.670 -0.7052 0.0729 -0.6562 26650TIP3 OH236523 3.573 3.027 3.381 -0.6237 -0.0585 -0.2224 26650TIP3 H136524 3.553 3.121 3.377 0.9232 0.3474 0.8088 26650TIP3 H236525 3.495 2.988 3.420 -2.4904 0.3281 -3.2481 26651TIP3 OH236526 7.315 3.468 3.692 -0.2174 -0.2168 -0.6534 26651TIP3 H136527 7.242 3.408 3.676 0.4067 -1.7050 1.5971 26651TIP3 H236528 7.277 3.539 3.744 0.1178 -1.7522 1.8396 26652TIP3 OH236529 1.190 11.167 13.145 0.3929 0.0841 -0.2503 26652TIP3 H136530 1.157 11.218 13.219 -0.3777 -2.0585 0.9697 26652TIP3 H236531 1.276 11.138 13.172 0.5836 0.2324 -0.6926 26653TIP3 OH236532 4.909 3.714 11.004 -0.8357 -0.0064 -0.1785 26653TIP3 H136533 4.892 3.752 10.918 -0.4152 1.7225 0.4654 26653TIP3 H236534 5.001 3.687 11.000 -0.4797 1.1300 0.0910 26654TIP3 OH236535 9.432 9.305 12.686 0.4817 0.1286 -0.0894 26654TIP3 H136536 9.485 9.302 12.765 0.7659 -0.6418 -0.3027 26654TIP3 H236537 9.419 9.399 12.670 -2.1085 0.3409 2.5216 26655TIP3 OH236538 7.899 11.338 3.145 -0.0133 0.1298 0.1462 26655TIP3 H136539 7.887 11.256 3.097 -1.9589 0.7697 -0.5879 26655TIP3 H236540 7.973 11.381 3.102 0.0647 -0.5667 -0.4371 26656TIP3 OH236541 2.513 6.929 11.989 -0.5838 -0.0958 0.7325 26656TIP3 H136542 2.477 6.873 11.920 -1.2425 0.7447 0.3805 26656TIP3 H236543 2.455 6.914 12.064 -1.4591 0.9598 0.2861 26657TIP3 OH236544 10.305 2.582 9.193 0.1881 -0.5103 -0.5694 26657TIP3 H136545 10.283 2.675 9.193 0.5139 -0.3894 1.4549 26657TIP3 H236546 10.397 2.579 9.167 0.2383 -0.2356 -0.4270 26658TIP3 OH236547 5.796 8.134 10.568 -0.0714 0.0073 -0.0890 26658TIP3 H136548 5.864 8.121 10.633 -2.1112 1.5442 2.5247 26658TIP3 H236549 5.842 8.172 10.493 2.0742 0.0817 1.1677 26659TIP3 OH236550 9.996 2.482 11.423 0.3172 0.2387 -0.6103 26659TIP3 H136551 10.020 2.439 11.505 1.3197 -0.8123 -1.4236 26659TIP3 H236552 10.075 2.527 11.395 0.2763 -0.2345 -1.4972 26660TIP3 OH236553 3.450 3.231 11.101 0.6853 -0.1372 -0.5372 26660TIP3 H136554 3.447 3.173 11.177 0.4421 -1.5690 -1.5990 26660TIP3 H236555 3.471 3.317 11.137 -0.2515 -0.6100 1.2361 26661TIP3 OH236556 8.368 0.543 3.174 -0.0602 -0.7113 0.4740 26661TIP3 H136557 8.326 0.462 3.202 -1.6179 0.0077 0.3448 26661TIP3 H236558 8.301 0.588 3.122 1.5446 -0.4008 -1.4657 26662TIP3 OH236559 6.312 6.129 1.315 0.1295 -0.7841 -0.2113 26662TIP3 H136560 6.254 6.180 1.371 1.0940 0.3890 -0.2403 26662TIP3 H236561 6.285 6.150 1.226 2.1563 1.8276 -0.3335 26663TIP3 OH236562 4.541 1.315 2.712 0.0338 -0.5759 0.2592 26663TIP3 H136563 4.456 1.283 2.683 -0.6405 0.8258 0.6053 26663TIP3 H236564 4.603 1.246 2.687 -1.0674 -1.2047 -0.8165 26664TIP3 OH236565 8.026 6.370 2.127 0.7715 0.1886 -0.1841 26664TIP3 H136566 7.976 6.396 2.050 1.5944 0.0738 -0.7646 26664TIP3 H236567 7.962 6.325 2.182 0.0029 0.8955 -0.4591 26665TIP3 OH236568 8.553 2.326 0.135 0.4099 -0.0326 -0.0517 26665TIP3 H136569 8.624 2.278 0.178 1.0952 0.6303 -0.3994 26665TIP3 H236570 8.578 2.327 0.042 -1.0776 -1.5116 -0.5126 26666TIP3 OH236571 9.019 1.574 4.936 0.1409 -0.0992 -0.3912 26666TIP3 H136572 9.029 1.510 5.006 1.0564 0.6158 0.1511 26666TIP3 H236573 8.953 1.636 4.970 -0.0378 -0.2178 -0.5189 26667TIP3 OH236574 1.256 2.497 2.932 0.1450 0.0780 0.5358 26667TIP3 H136575 1.280 2.439 3.004 1.1093 1.4173 1.3357 26667TIP3 H236576 1.276 2.585 2.964 0.1368 0.7535 -1.2019 26668TIP3 OH236577 2.752 1.611 2.445 -0.0536 0.1628 0.2359 26668TIP3 H136578 2.703 1.625 2.364 0.4989 -0.2345 -0.1791 26668TIP3 H236579 2.802 1.531 2.429 0.1864 0.1717 0.9131 26669TIP3 OH236580 3.191 8.651 1.683 0.3076 -0.0433 -0.5276 26669TIP3 H136581 3.099 8.634 1.704 -0.1962 0.5675 -2.0692 26669TIP3 H236582 3.214 8.729 1.733 0.1013 -0.4034 0.1335 26670TIP3 OH236583 3.980 2.026 12.386 0.2431 -0.0018 -0.0781 26670TIP3 H136584 3.905 2.085 12.392 0.2136 0.1203 -1.3046 26670TIP3 H236585 4.022 2.030 12.472 0.5775 2.2644 -0.2939 26671TIP3 OH236586 6.825 1.169 13.059 0.1547 -0.5008 0.6251 26671TIP3 H136587 6.863 1.083 13.041 0.5656 -0.1286 -0.3362 26671TIP3 H236588 6.762 1.182 12.988 0.6951 0.3368 0.2850 26672TIP3 OH236589 4.624 8.839 10.679 0.4691 -0.4559 0.2451 26672TIP3 H136590 4.553 8.903 10.682 -0.9108 -1.8827 -0.8009 26672TIP3 H236591 4.640 8.825 10.586 3.0560 0.7751 0.4241 26673TIP3 OH236592 7.107 8.468 1.595 0.1285 0.1902 0.7442 26673TIP3 H136593 7.090 8.561 1.613 -0.7799 -0.0522 1.1910 26673TIP3 H236594 7.077 8.423 1.673 0.4629 -0.5013 0.4802 26674TIP3 OH236595 8.275 5.190 3.701 0.0470 0.7141 0.0431 26674TIP3 H136596 8.261 5.278 3.737 -0.3608 0.2887 0.9580 26674TIP3 H236597 8.257 5.131 3.774 0.9141 -0.1153 -0.3847 26675TIP3 OH236598 7.331 1.397 11.239 0.0690 -0.1706 0.0119 26675TIP3 H136599 7.305 1.330 11.176 -3.2325 -0.6262 1.6175 26675TIP3 H236600 7.352 1.348 11.319 -0.5220 0.5962 0.6543 26676TIP3 OH236601 8.542 5.667 12.028 0.3625 0.2868 -0.2167 26676TIP3 H136602 8.581 5.690 11.944 0.1668 0.7717 -0.1757 26676TIP3 H236603 8.498 5.747 12.058 -0.3605 -0.1432 -0.0968 26677TIP3 OH236604 6.775 3.121 4.041 0.2623 0.4504 0.2132 26677TIP3 H136605 6.806 3.135 4.130 -0.3172 -0.8150 0.6380 26677TIP3 H236606 6.681 3.134 4.046 0.3127 1.0612 -0.3667 26678TIP3 OH236607 3.440 5.897 3.605 0.1755 -0.1633 -0.4482 26678TIP3 H136608 3.491 5.828 3.563 -0.2839 -0.4656 -0.5191 26678TIP3 H236609 3.378 5.850 3.661 -2.5820 -0.0564 -3.1344 26679TIP3 OH236610 0.945 3.271 3.985 -0.2319 0.1344 0.4525 26679TIP3 H136611 1.037 3.297 3.983 -0.2281 0.0973 -0.4161 26679TIP3 H236612 0.944 3.191 4.038 0.1714 0.3577 0.8043 26680TIP3 OH236613 10.777 3.680 4.088 0.0870 0.0517 -0.1871 26680TIP3 H136614 10.772 3.733 4.009 -1.8013 2.7168 1.5246 26680TIP3 H236615 10.846 3.720 4.140 1.0500 -1.4292 -0.2689 26681TIP3 OH236616 3.249 8.319 0.083 -0.0624 0.0116 0.2809 26681TIP3 H136617 3.344 8.326 0.073 0.2278 -2.1468 1.2339 26681TIP3 H236618 3.223 8.400 0.127 1.0592 1.3816 -1.4393 26682TIP3 OH236619 9.653 6.878 2.081 -0.1859 0.1286 0.5199 26682TIP3 H136620 9.602 6.803 2.050 -1.2763 0.7215 0.8315 26682TIP3 H236621 9.733 6.839 2.115 -1.1111 -1.0220 1.5158 26683TIP3 OH236622 11.161 6.393 4.471 -0.5671 0.0243 0.0738 26683TIP3 H136623 11.093 6.352 4.418 -1.0641 0.2414 0.5354 26683TIP3 H236624 11.150 6.487 4.455 -0.2812 0.0526 0.0392 26684TIP3 OH236625 5.217 11.503 1.964 -0.6967 0.1660 0.1554 26684TIP3 H136626 5.253 11.423 1.924 0.2395 0.3247 0.6570 26684TIP3 H236627 5.268 11.514 2.044 -2.1277 0.2085 1.0788 26685TIP3 OH236628 7.273 0.548 1.103 -0.3086 -0.5680 0.6170 26685TIP3 H136629 7.231 0.633 1.122 1.0706 -0.1654 2.0745 26685TIP3 H236630 7.365 0.570 1.089 -0.2106 -1.6661 -0.6166 26686TIP3 OH236631 2.921 9.072 3.114 -0.2380 -0.1928 -0.6072 26686TIP3 H136632 2.891 8.994 3.161 -1.3871 0.7338 0.2584 26686TIP3 H236633 2.935 9.138 3.182 -0.7547 0.8167 -1.4474 26687TIP3 OH236634 7.292 7.473 0.280 -0.3708 0.0834 -0.2195 26687TIP3 H136635 7.257 7.433 0.201 -0.4265 0.3967 -0.3512 26687TIP3 H236636 7.332 7.400 0.327 -2.6380 -0.6012 0.7550 26688TIP3 OH236637 4.184 1.897 2.710 0.3531 -0.1708 -0.0584 26688TIP3 H136638 4.239 1.968 2.678 -0.9041 -0.1318 -2.3487 26688TIP3 H236639 4.242 1.845 2.765 2.0457 1.1054 -0.5420 26689TIP3 OH236640 10.845 1.459 2.888 0.4518 -0.1418 0.0675 26689TIP3 H136641 10.772 1.517 2.865 -0.0746 -0.6402 0.4844 26689TIP3 H236642 10.804 1.377 2.914 1.2121 -0.9705 -1.1982 26690TIP3 OH236643 2.558 2.324 4.123 0.4074 -0.0849 -0.0445 26690TIP3 H136644 2.653 2.340 4.122 0.4828 -0.3625 1.0129 26690TIP3 H236645 2.519 2.408 4.099 0.9267 -0.3108 -1.8322 26691TIP3 OH236646 7.342 2.552 9.590 -0.3010 -0.3171 -0.1355 26691TIP3 H136647 7.378 2.487 9.651 1.6034 -0.5658 -1.4550 26691TIP3 H236648 7.261 2.512 9.558 -0.7129 -0.6957 1.2873 26692TIP3 OH236649 9.897 8.888 2.903 0.1015 0.0761 0.1075 26692TIP3 H136650 9.991 8.874 2.900 0.1481 0.3097 0.4239 26692TIP3 H236651 9.862 8.806 2.936 0.5052 1.1105 3.4737 26693TIP3 OH236652 5.132 10.999 3.935 -0.1738 -0.3230 0.6491 26693TIP3 H136653 5.090 10.958 4.010 0.7349 -2.5788 0.0205 26693TIP3 H236654 5.215 10.953 3.926 -1.2607 -1.9727 -3.1617 26694TIP3 OH236655 8.396 4.217 9.166 -0.0682 -0.5539 0.5315 26694TIP3 H136656 8.435 4.258 9.089 0.8812 -0.2001 1.1873 26694TIP3 H236657 8.305 4.248 9.166 -0.2106 -0.9047 -0.6693 26695TIP3 OH236658 1.351 0.881 4.414 -0.0380 0.0978 -0.1396 26695TIP3 H136659 1.397 0.828 4.479 0.6842 0.4222 -0.3692 26695TIP3 H236660 1.283 0.926 4.463 0.6380 0.5095 0.4452 26696TIP3 OH236661 3.655 1.331 1.709 0.5046 -0.6111 0.1174 26696TIP3 H136662 3.660 1.405 1.649 2.1859 0.4749 1.4718 26696TIP3 H236663 3.662 1.254 1.654 2.2960 0.3472 -1.1083 26697TIP3 OH236664 5.768 2.825 3.542 -0.2183 0.3508 0.1330 26697TIP3 H136665 5.778 2.819 3.447 -1.4018 -1.3310 0.0763 26697TIP3 H236666 5.815 2.749 3.577 0.3055 1.0106 0.9227 26698TIP3 OH236667 2.838 7.347 0.116 -0.2919 -1.1584 0.5665 26698TIP3 H136668 2.859 7.313 0.203 -0.1115 -0.1084 0.9403 26698TIP3 H236669 2.903 7.416 0.100 -0.9341 -0.6666 0.0178 26699TIP3 OH236670 5.458 1.480 0.360 -0.2229 -0.2618 0.0885 26699TIP3 H136671 5.542 1.479 0.405 -1.5399 0.0678 2.7676 26699TIP3 H236672 5.399 1.528 0.419 -2.9626 -2.8398 -0.2985 26700TIP3 OH236673 10.894 2.517 11.941 0.0429 -0.0571 0.3029 26700TIP3 H136674 10.846 2.488 11.863 0.8656 -0.7850 0.0471 26700TIP3 H236675 10.895 2.612 11.935 2.1298 -0.1250 -1.8884 26701TIP3 OH236676 5.461 0.237 1.832 0.3517 -0.4949 0.0860 26701TIP3 H136677 5.382 0.233 1.885 0.2967 0.5927 0.1058 26701TIP3 H236678 5.482 0.145 1.813 -1.7047 -0.7706 -1.1115 26702TIP3 OH236679 9.943 0.486 9.394 0.4473 0.4376 -0.3788 26702TIP3 H136680 9.924 0.393 9.408 -0.0362 0.5581 -0.2180 26702TIP3 H236681 9.946 0.523 9.482 -1.5175 0.9872 -0.5035 26703TIP3 OH236682 1.449 8.919 10.269 0.2158 0.6856 0.5888 26703TIP3 H136683 1.502 8.922 10.349 -1.4292 0.3364 1.7469 26703TIP3 H236684 1.388 8.992 10.278 -0.2590 0.3939 -0.1705 26704TIP3 OH236685 5.545 7.261 11.737 -0.9145 0.2890 -0.0554 26704TIP3 H136686 5.596 7.259 11.818 -1.0806 3.5117 0.2532 26704TIP3 H236687 5.480 7.329 11.751 -2.0225 -0.2172 -2.3193 26705TIP3 OH236688 10.954 9.447 0.404 0.0827 0.4089 -0.0827 26705TIP3 H136689 10.982 9.489 0.323 -0.7988 0.4453 -0.3853 26705TIP3 H236690 10.888 9.384 0.376 0.6257 -0.4243 0.4852 26706TIP3 OH236691 4.346 5.480 13.502 -0.1077 -0.8852 -0.1312 26706TIP3 H136692 4.333 5.424 13.425 1.3184 -0.1373 -0.9807 26706TIP3 H236693 4.423 5.533 13.479 1.0327 -1.3696 2.2406 26707TIP3 OH236694 0.930 5.794 3.940 -0.2874 0.3354 -0.1181 26707TIP3 H136695 0.925 5.770 3.847 0.5616 -2.7594 0.4996 26707TIP3 H236696 1.004 5.854 3.946 1.7505 -1.8868 -1.1430 26708TIP3 OH236697 8.147 3.764 10.694 -0.3522 -0.0877 0.2838 26708TIP3 H136698 8.190 3.694 10.743 -0.8274 -0.3138 0.3837 26708TIP3 H236699 8.175 3.751 10.603 0.0106 -0.0611 0.3905 26709TIP3 OH236700 8.630 11.399 0.481 -0.4198 -0.1642 -0.2171 26709TIP3 H136701 8.683 11.401 0.560 1.4980 -0.8039 -1.4129 26709TIP3 H236702 8.564 11.467 0.494 0.6643 0.6413 1.3704 26710TIP3 OH236703 1.780 10.223 11.742 0.7778 -0.0986 0.7836 26710TIP3 H136704 1.741 10.218 11.655 -0.3791 2.5296 1.0588 26710TIP3 H236705 1.871 10.246 11.726 0.7224 -0.2292 0.2537 26711TIP3 OH236706 3.565 1.653 3.545 -0.4584 0.3257 -0.2108 26711TIP3 H136707 3.487 1.648 3.600 0.7427 1.0760 1.6367 26711TIP3 H236708 3.605 1.566 3.553 -0.3945 0.3680 -0.0745 26712TIP3 OH236709 9.812 9.075 9.086 -0.6991 0.5382 -0.6571 26712TIP3 H136710 9.764 9.009 9.135 -0.0255 0.5358 0.0063 26712TIP3 H236711 9.864 9.122 9.151 0.0806 0.6496 -1.3355 26713TIP3 OH236712 9.788 1.275 10.481 -0.2123 -0.0548 -0.2273 26713TIP3 H136713 9.705 1.285 10.435 0.2962 -0.8335 -1.3835 26713TIP3 H236714 9.764 1.264 10.573 -1.5044 -1.7525 -0.7166 26714TIP3 OH236715 0.367 4.299 9.539 0.1594 -0.2166 -0.0145 26714TIP3 H136716 0.290 4.243 9.547 0.3335 -0.2713 1.5579 26714TIP3 H236717 0.339 4.369 9.480 -1.0790 -0.2684 0.4803 26715TIP3 OH236718 11.292 3.737 12.662 -0.3287 -0.1412 0.1672 26715TIP3 H136719 11.356 3.754 12.732 0.3670 -1.9348 0.0345 26715TIP3 H236720 11.346 3.716 12.586 -1.0804 1.5194 -0.8810 26716TIP3 OH236721 7.896 7.217 1.823 -0.0797 -0.1304 -0.1030 26716TIP3 H136722 7.808 7.230 1.787 -0.3939 -0.2129 0.6252 26716TIP3 H236723 7.954 7.237 1.750 -0.6986 0.0261 -0.5658 26717TIP3 OH236724 8.777 7.510 13.338 -0.4160 -0.2913 0.0602 26717TIP3 H136725 8.798 7.508 13.431 -1.3442 -0.1000 0.2785 26717TIP3 H236726 8.709 7.577 13.330 -0.7424 -0.6960 -0.6684 26718TIP3 OH236727 9.019 10.089 4.209 0.1754 -0.2133 -0.1356 26718TIP3 H136728 9.067 10.156 4.258 0.8557 -0.6204 -0.2351 26718TIP3 H236729 9.000 10.021 4.274 -2.1353 0.8604 0.4188 26719TIP3 OH236730 8.077 10.109 1.996 -0.3512 0.2287 0.1210 26719TIP3 H136731 8.153 10.095 2.052 -0.5313 -0.3656 0.2256 26719TIP3 H236732 8.078 10.202 1.976 1.1799 -0.0068 -1.0185 26720TIP3 OH236733 8.599 11.567 0.055 -0.3396 0.3374 0.0544 26720TIP3 H136734 8.613 11.615 -0.026 -0.9168 0.6773 0.1527 26720TIP3 H236735 8.540 11.496 0.031 1.0761 -0.7939 -0.2503 26721TIP3 OH236736 0.783 6.950 11.597 -0.5174 0.1244 -0.5750 26721TIP3 H136737 0.765 7.017 11.664 -2.6701 -0.6596 -0.2973 26721TIP3 H236738 0.752 6.989 11.516 -1.2351 -0.3033 -0.5094 26722TIP3 OH236739 11.194 10.924 4.400 0.9333 0.1140 -0.1727 26722TIP3 H136740 11.222 11.013 4.422 1.0190 -0.1675 0.9024 26722TIP3 H236741 11.249 10.867 4.453 0.1498 -0.5371 -0.0291 26723TIP3 OH236742 11.071 4.591 1.852 0.9576 -0.3490 -0.0979 26723TIP3 H136743 11.068 4.520 1.788 0.2434 0.1065 -0.5735 26723TIP3 H236744 11.159 4.628 1.842 0.2909 0.8470 -2.0718 26724TIP3 OH236745 9.617 1.488 11.602 0.2098 -0.3763 0.3551 26724TIP3 H136746 9.653 1.526 11.682 0.0592 -0.3189 0.3960 26724TIP3 H236747 9.574 1.408 11.631 -0.6519 0.1173 0.4748 26725TIP3 OH236748 1.085 1.690 3.575 0.2662 -0.0270 0.2446 26725TIP3 H136749 1.158 1.683 3.636 -0.7691 -0.1282 1.5287 26725TIP3 H236750 1.126 1.697 3.489 1.8233 1.5781 1.0503 26726TIP3 OH236751 10.545 9.748 4.175 -0.2026 0.1136 1.0115 26726TIP3 H136752 10.515 9.712 4.259 0.5071 0.8691 1.6108 26726TIP3 H236753 10.638 9.765 4.189 0.1715 -0.7632 -0.3100 26727TIP3 OH236754 1.166 2.959 9.865 -0.0169 -0.0547 -0.1314 26727TIP3 H136755 1.122 2.891 9.815 0.8958 -0.3691 -0.5267 26727TIP3 H236756 1.257 2.955 9.836 0.2613 0.6259 0.6171 26728TIP3 OH236757 2.542 10.946 12.266 0.3869 0.3399 0.4934 26728TIP3 H136758 2.500 10.952 12.352 -0.7293 -1.2610 0.0987 26728TIP3 H236759 2.518 11.028 12.222 1.5847 1.5178 1.9194 26729TIP3 OH236760 1.052 6.345 0.152 -0.2956 0.2475 -0.1531 26729TIP3 H136761 1.134 6.389 0.171 -1.6768 2.0589 2.0423 26729TIP3 H236762 0.996 6.413 0.116 -1.3776 -0.5833 -0.0884 26730TIP3 OH236763 10.751 10.768 0.136 -0.2560 -0.4741 -0.2305 26730TIP3 H136764 10.772 10.819 0.059 1.4257 -0.8172 -0.0310 26730TIP3 H236765 10.703 10.829 0.193 -3.0325 -0.6792 -2.1619 26731TIP3 OH236766 9.278 0.764 11.982 0.1186 0.5697 -0.4978 26731TIP3 H136767 9.356 0.820 11.979 1.7312 -1.5403 0.0470 26731TIP3 H236768 9.233 0.792 12.062 2.0888 -0.3058 1.0107 26732TIP3 OH236769 10.215 8.242 2.856 -0.0393 0.0142 -0.0727 26732TIP3 H136770 10.246 8.154 2.834 -1.0330 -0.1043 -1.1147 26732TIP3 H236771 10.204 8.285 2.771 0.8367 1.3044 0.4333 26733TIP3 OH236772 0.094 10.235 0.830 0.0527 0.2043 -0.0750 26733TIP3 H136773 0.184 10.224 0.862 1.4668 -0.3884 -3.7384 26733TIP3 H236774 0.049 10.155 0.857 0.9898 -0.0859 0.6890 26734TIP3 OH236775 2.614 1.687 2.213 -0.1513 0.1488 -0.0071 26734TIP3 H136776 2.656 1.749 2.153 1.9937 -1.1163 0.0556 26734TIP3 H236777 2.520 1.698 2.198 0.1007 3.3365 -0.0125 26735TIP3 OH236778 4.026 9.251 4.099 0.6847 -0.1819 -0.4056 26735TIP3 H136779 4.102 9.273 4.045 1.0794 0.8337 0.5171 26735TIP3 H236780 3.982 9.181 4.051 1.2507 0.3882 -1.8299 26736TIP3 OH236781 3.732 11.218 9.539 -0.3699 -0.0047 -0.0216 26736TIP3 H136782 3.773 11.257 9.462 0.9437 -1.4473 -0.0987 26736TIP3 H236783 3.788 11.244 9.612 -1.5329 1.2425 0.4809 26737TIP3 OH236784 9.167 4.203 2.654 -0.1976 0.5556 -0.3673 26737TIP3 H136785 9.262 4.193 2.665 -0.0303 1.3937 -0.9527 26737TIP3 H236786 9.142 4.134 2.593 -0.1339 -0.2576 0.4941 26738TIP3 OH236787 7.033 7.893 11.393 0.0843 -0.2918 -0.3407 26738TIP3 H136788 6.997 7.819 11.442 -0.1673 -0.1687 -0.3397 26738TIP3 H236789 7.120 7.863 11.367 0.6285 0.0123 1.0254 26739TIP3 OH236790 6.949 4.635 3.534 0.2153 0.5092 -0.1188 26739TIP3 H136791 6.921 4.697 3.601 -1.3650 -0.5091 0.2258 26739TIP3 H236792 6.923 4.550 3.568 0.2544 -0.1194 -1.5957 26740TIP3 OH236793 9.523 4.903 12.449 0.5482 -0.0031 0.0150 26740TIP3 H136794 9.576 4.908 12.370 -0.3397 0.2726 -0.5842 26740TIP3 H236795 9.583 4.924 12.520 1.1983 0.4594 -0.6586 26741TIP3 OH236796 0.008 5.087 2.151 0.3200 -0.7448 0.4774 26741TIP3 H136797 -0.030 5.102 2.064 2.1657 0.0100 -0.2608 26741TIP3 H236798 0.099 5.065 2.134 0.7394 -0.5331 2.2405 26742TIP3 OH236799 0.070 1.639 8.868 -0.3164 0.0939 -0.7251 26742TIP3 H136800 0.068 1.697 8.793 -1.0673 2.3462 0.9431 26742TIP3 H236801 -0.014 1.593 8.865 0.3965 -1.2221 -2.2038 26743TIP3 OH236802 11.078 9.590 0.181 -0.2707 -0.0155 0.4222 26743TIP3 H136803 11.037 9.637 0.108 0.4599 0.1028 0.0863 26743TIP3 H236804 11.169 9.580 0.156 -0.2811 -1.0986 0.7530 26744TIP3 OH236805 2.137 4.222 13.591 0.5099 -0.2534 -0.2734 26744TIP3 H136806 2.204 4.157 13.567 0.4900 -0.4968 0.3236 26744TIP3 H236807 2.072 4.172 13.641 -1.2505 -0.4907 -2.6275 26745TIP3 OH236808 6.896 7.796 13.264 0.3735 0.7131 0.0629 26745TIP3 H136809 6.841 7.718 13.263 -0.1292 0.9603 2.1882 26745TIP3 H236810 6.953 7.788 13.187 -0.0186 -1.4635 -0.0463 26746TIP3 OH236811 3.204 8.996 13.354 -0.6687 0.0067 0.5654 26746TIP3 H136812 3.254 8.916 13.375 0.9843 0.7134 -0.4543 26746TIP3 H236813 3.216 9.052 13.431 0.7440 0.4288 0.0772 26747TIP3 OH236814 3.527 8.173 1.334 -0.5292 -0.0432 0.1353 26747TIP3 H136815 3.453 8.130 1.291 -2.0113 1.2235 1.3328 26747TIP3 H236816 3.512 8.266 1.321 1.4755 0.2285 -0.5378 26748TIP3 OH236817 1.239 9.929 3.383 -0.0348 0.3431 0.1302 26748TIP3 H136818 1.158 9.952 3.428 -0.2864 0.3219 -0.3012 26748TIP3 H236819 1.216 9.929 3.290 0.6336 1.0293 -0.0471 26749TIP3 OH236820 8.672 11.147 13.585 -0.9154 0.1271 -0.0418 26749TIP3 H136821 8.722 11.219 13.546 1.0386 -0.3505 1.4227 26749TIP3 H236822 8.618 11.188 13.652 -0.1421 0.3236 0.4781 26750TIP3 OH236823 10.272 9.289 9.237 -0.5759 -0.3100 0.7495 26750TIP3 H136824 10.326 9.249 9.169 -0.5383 -0.9911 1.1631 26750TIP3 H236825 10.331 9.297 9.312 -0.2472 1.6388 0.3302 26751TIP3 OH236826 3.446 9.335 10.732 -0.1144 -0.0948 -0.4817 26751TIP3 H136827 3.493 9.351 10.650 -0.3950 1.5365 -0.3542 26751TIP3 H236828 3.378 9.402 10.735 0.2309 0.2288 1.3488 26752TIP3 OH236829 4.103 9.153 1.741 0.1621 0.2315 0.5971 26752TIP3 H136830 4.151 9.090 1.795 -1.1503 -0.1336 1.3791 26752TIP3 H236831 4.024 9.173 1.791 -1.0412 -0.0031 -1.1029 26753TIP3 OH236832 8.868 3.562 1.051 0.6760 -0.0321 0.1650 26753TIP3 H136833 8.941 3.503 1.032 -1.4482 -2.5644 -0.7578 26753TIP3 H236834 8.866 3.622 0.977 -0.3208 -2.3341 -1.8287 26754TIP3 OH236835 8.948 6.746 3.194 -0.4892 0.3251 0.2318 26754TIP3 H136836 8.924 6.665 3.150 0.1386 -0.4310 1.2083 26754TIP3 H236837 8.922 6.732 3.285 1.3329 0.4279 0.8189 26755TIP3 OH236838 4.450 5.298 12.675 -0.5662 0.2921 -0.0603 26755TIP3 H136839 4.422 5.359 12.606 -0.3052 1.7324 1.0606 26755TIP3 H236840 4.391 5.223 12.666 -1.0605 0.7927 -1.3201 26756TIP3 OH236841 2.049 8.452 3.725 -0.0762 -0.1161 0.3062 26756TIP3 H136842 2.077 8.522 3.783 -0.5201 3.6434 -3.5123 26756TIP3 H236843 1.954 8.445 3.740 0.2966 -1.7836 2.3556 26757TIP3 OH236844 3.024 6.376 4.167 0.5991 -0.1298 -0.1024 26757TIP3 H136845 2.976 6.331 4.237 -2.6086 2.4736 -0.3871 26757TIP3 H236846 3.116 6.357 4.184 -0.2392 -2.0191 3.0287 26758TIP3 OH236847 2.777 1.104 3.271 -0.5863 0.2479 0.3032 26758TIP3 H136848 2.721 1.179 3.288 -1.2108 -0.6619 2.6002 26758TIP3 H236849 2.765 1.046 3.346 -0.2426 -2.2488 -1.4102 26759TIP3 OH236850 8.367 2.111 3.144 0.9452 0.3460 -0.0577 26759TIP3 H136851 8.349 2.107 3.050 -0.2250 -1.5833 0.1854 26759TIP3 H236852 8.315 2.185 3.175 0.5157 0.3615 -0.7923 26760TIP3 OH236853 4.060 11.502 3.605 -0.0036 -0.9945 0.3454 26760TIP3 H136854 4.110 11.579 3.631 1.7185 -1.7918 -0.4416 26760TIP3 H236855 3.981 11.504 3.660 -0.4084 1.7293 -0.2120 26761TIP3 OH236856 4.690 10.484 10.039 0.1335 0.2119 0.6057 26761TIP3 H136857 4.673 10.391 10.025 -0.6305 0.3616 0.5076 26761TIP3 H236858 4.712 10.491 10.132 0.1495 -0.0548 0.6227 26762TIP3 OH236859 4.412 4.554 1.386 -0.1356 -0.1429 0.0014 26762TIP3 H136860 4.486 4.530 1.330 -0.2925 1.4728 -0.9671 26762TIP3 H236861 4.390 4.643 1.359 -0.1236 0.7870 2.7496 26763TIP3 OH236862 1.639 0.789 1.936 -0.0810 -0.4420 0.1652 26763TIP3 H136863 1.678 0.814 2.020 1.2494 0.4338 -0.6772 26763TIP3 H236864 1.598 0.869 1.904 1.6219 -0.0360 -1.1619 26764TIP3 OH236865 10.290 9.457 2.517 -0.2152 -0.0504 0.1171 26764TIP3 H136866 10.358 9.389 2.509 0.5901 0.8398 -0.8438 26764TIP3 H236867 10.281 9.492 2.429 -0.6445 1.0699 0.5893 26765TIP3 OH236868 7.479 3.570 2.094 0.2170 -0.2576 -0.5947 26765TIP3 H136869 7.401 3.515 2.079 0.5084 -1.4156 1.6654 26765TIP3 H236870 7.541 3.542 2.027 -0.9565 0.0533 -1.8732 26766TIP3 OH236871 2.422 1.879 3.765 -0.1546 0.0913 -0.2058 26766TIP3 H136872 2.333 1.861 3.735 -0.6882 -2.6733 2.6103 26766TIP3 H236873 2.475 1.809 3.728 0.8858 1.5493 -1.6171 26767TIP3 OH236874 11.249 2.230 8.601 0.7396 0.0537 -0.2402 26767TIP3 H136875 11.290 2.310 8.633 -0.8036 1.1014 -0.7196 26767TIP3 H236876 11.180 2.261 8.542 -1.6540 -1.4760 1.5475 26768TIP3 OH236877 2.922 0.835 2.498 0.4007 0.0318 0.0058 26768TIP3 H136878 2.851 0.804 2.554 -0.8492 1.4830 -0.6983 26768TIP3 H236879 2.909 0.788 2.416 -0.2431 0.8113 -0.3662 26769TIP3 OH236880 9.633 10.388 3.728 -0.2188 0.3509 0.2306 26769TIP3 H136881 9.597 10.448 3.793 -1.7000 0.8565 -1.0049 26769TIP3 H236882 9.726 10.381 3.751 -0.1830 2.4281 0.9379 26770TIP3 OH236883 11.234 7.256 12.302 -0.3299 0.2736 -0.0010 26770TIP3 H136884 11.253 7.347 12.280 0.5367 0.3202 0.8746 26770TIP3 H236885 11.144 7.258 12.335 -0.4420 0.7500 -0.3314 26771TIP3 OH236886 0.389 0.043 4.486 -0.2586 -0.8104 0.2727 26771TIP3 H136887 0.404 0.015 4.395 -1.3322 0.1015 -0.2088 26771TIP3 H236888 0.352 0.131 4.478 -1.3887 -1.1384 1.5396 26772TIP3 OH236889 2.670 3.669 11.246 0.0653 -0.0412 0.2215 26772TIP3 H136890 2.713 3.644 11.328 1.3221 1.1485 -0.0443 26772TIP3 H236891 2.722 3.626 11.177 0.8338 1.3639 -0.1000 26773TIP3 OH236892 10.237 10.310 4.262 -0.5457 0.1231 0.1764 26773TIP3 H136893 10.142 10.302 4.271 -0.8632 0.0462 -2.4709 26773TIP3 H236894 10.255 10.286 4.171 1.5602 3.5570 -0.5050 26774TIP3 OH236895 7.187 6.274 0.838 0.0190 -0.1962 0.1248 26774TIP3 H136896 7.114 6.220 0.871 -0.7767 -0.4356 -1.9070 26774TIP3 H236897 7.149 6.326 0.768 1.2962 1.4574 0.6055 26775TIP3 OH236898 11.105 7.008 11.789 0.5467 0.3497 0.0125 26775TIP3 H136899 11.198 7.021 11.774 0.4725 0.0718 -0.7162 26775TIP3 H236900 11.093 7.027 11.882 1.6523 -1.3782 0.5683 26776TIP3 OH236901 7.838 3.588 10.201 0.5486 -0.1742 -0.0989 26776TIP3 H136902 7.864 3.496 10.206 2.2030 0.3162 1.2981 26776TIP3 H236903 7.906 3.635 10.250 -0.2623 1.7970 -0.7624 26777TIP3 OH236904 1.237 8.973 2.867 0.0962 0.4069 0.2083 26777TIP3 H136905 1.263 9.063 2.886 -1.5178 1.0516 -0.4625 26777TIP3 H236906 1.266 8.959 2.777 1.2939 -0.1449 0.6546 26778TIP3 OH236907 0.052 11.168 2.351 -0.0763 -0.2978 -0.6646 26778TIP3 H136908 0.023 11.170 2.442 -0.5381 0.8987 -0.8288 26778TIP3 H236909 0.138 11.125 2.355 0.4944 0.8631 0.5212 26779TIP3 OH236910 7.641 7.046 11.868 0.2885 0.0498 0.1340 26779TIP3 H136911 7.546 7.058 11.872 -0.2466 -3.2774 0.5923 26779TIP3 H236912 7.667 7.034 11.959 0.6601 -1.5037 -0.1335 26780TIP3 OH236913 4.860 9.258 1.522 -0.6572 0.5549 0.0575 26780TIP3 H136914 4.918 9.324 1.484 -2.2754 2.2962 0.4911 26780TIP3 H236915 4.782 9.260 1.467 -1.6694 0.7050 1.4360 26781TIP3 OH236916 4.010 7.645 0.661 0.0569 -0.2769 -0.0287 26781TIP3 H136917 4.047 7.559 0.643 0.6834 0.0960 -0.5421 26781TIP3 H236918 3.916 7.628 0.675 -0.2202 -0.7683 -2.2202 26782TIP3 OH236919 7.472 5.682 9.345 -0.2465 0.0498 0.6481 26782TIP3 H136920 7.388 5.704 9.385 0.2018 0.5060 1.3765 26782TIP3 H236921 7.450 5.649 9.258 -1.2692 -1.1051 1.3171 26783TIP3 OH236922 10.784 0.472 10.444 0.0862 0.1980 0.0483 26783TIP3 H136923 10.770 0.563 10.422 -1.9406 0.5443 2.3322 26783TIP3 H236924 10.835 0.474 10.526 -1.6142 -0.5789 1.1915 26784TIP3 OH236925 0.952 10.418 0.881 0.2138 -0.8099 -0.0764 26784TIP3 H136926 0.862 10.449 0.894 0.0466 -0.5998 -1.5795 26784TIP3 H236927 1.004 10.498 0.874 0.1537 -0.8730 -1.5003 26785TIP3 OH236928 8.372 1.308 11.907 -0.5172 -0.5391 -0.0230 26785TIP3 H136929 8.404 1.314 11.997 -1.0730 -1.1206 0.2175 26785TIP3 H236930 8.400 1.222 11.876 -0.5445 -0.4429 -0.3264 26786TIP3 OH236931 8.124 1.595 3.477 -0.1986 0.5951 0.1256 26786TIP3 H136932 8.052 1.615 3.536 0.1521 -0.9898 1.1482 26786TIP3 H236933 8.202 1.600 3.532 0.3531 0.9647 -0.6658 26787TIP3 OH236934 0.234 10.704 11.765 0.0713 0.0143 -0.0291 26787TIP3 H136935 0.261 10.620 11.802 0.3741 0.5759 1.0806 26787TIP3 H236936 0.142 10.712 11.789 0.2123 0.2814 0.4466 26788TIP3 OH236937 3.984 1.750 3.561 0.6216 -0.3631 0.1062 26788TIP3 H136938 3.952 1.683 3.621 0.5817 -1.4843 -1.1081 26788TIP3 H236939 4.071 1.720 3.535 0.5338 -0.0531 -0.5871 26789TIP3 OH236940 3.380 1.676 3.754 -0.0675 -0.1498 -0.3516 26789TIP3 H136941 3.429 1.629 3.821 0.4325 -1.0144 -1.3127 26789TIP3 H236942 3.290 1.643 3.763 -0.7685 2.0502 1.9751 26790TIP3 OH236943 3.535 6.335 13.044 -0.0281 -0.0813 -0.4944 26790TIP3 H136944 3.520 6.317 12.951 -0.8768 -0.2785 -0.3353 26790TIP3 H236945 3.464 6.395 13.068 1.9309 2.4775 -0.6756 26791TIP3 OH236946 4.234 0.885 4.553 0.6203 0.0340 0.4585 26791TIP3 H136947 4.294 0.817 4.524 -0.6857 -1.0757 0.2111 26791TIP3 H236948 4.149 0.841 4.557 -0.5608 2.0006 -1.1589 26792TIP3 OH236949 8.502 4.338 8.878 0.2877 -0.6888 -0.2865 26792TIP3 H136950 8.590 4.300 8.881 0.9490 0.2192 -3.4482 26792TIP3 H236951 8.494 4.369 8.787 -1.4048 3.7352 1.1326 26793TIP3 OH236952 6.914 9.001 2.586 -0.4799 0.2210 -0.5960 26793TIP3 H136953 6.928 9.048 2.668 -2.7650 0.3419 -0.2079 26793TIP3 H236954 6.979 9.037 2.526 -0.3570 1.8772 0.4740 26794TIP3 OH236955 11.147 2.169 12.691 0.5992 -0.2480 0.2981 26794TIP3 H136956 11.162 2.257 12.656 0.8127 0.2271 1.5303 26794TIP3 H236957 11.142 2.113 12.614 0.1549 0.8872 -0.5271 26795TIP3 OH236958 6.606 11.590 10.670 -0.2817 0.5419 -0.0051 26795TIP3 H136959 6.610 11.515 10.730 1.1613 0.7993 0.2774 26795TIP3 H236960 6.651 11.660 10.717 0.8722 0.7634 -1.3447 26796TIP3 OH236961 6.866 3.603 13.433 0.0603 -0.0965 0.4076 26796TIP3 H136962 6.854 3.687 13.390 0.5061 0.2971 1.0499 26796TIP3 H236963 6.815 3.541 13.379 -1.0012 0.7231 0.4416 26797TIP3 OH236964 8.273 8.410 1.502 0.2325 0.2257 -0.1032 26797TIP3 H136965 8.352 8.443 1.544 0.4529 -0.5552 0.1179 26797TIP3 H236966 8.290 8.316 1.489 -0.4990 0.1267 -0.4057 26798TIP3 OH236967 9.178 1.497 3.543 0.2993 0.5798 -0.4107 26798TIP3 H136968 9.268 1.465 3.546 0.3977 0.7918 -0.9660 26798TIP3 H236969 9.175 1.566 3.610 -0.0220 -0.8110 1.0747 26799TIP3 OH236970 5.742 9.611 12.176 -0.1198 -0.0086 -0.4466 26799TIP3 H136971 5.725 9.608 12.082 1.1497 -0.7739 -0.6853 26799TIP3 H236972 5.763 9.521 12.200 1.9067 0.5300 0.0628 26800TIP3 OH236973 8.998 3.533 3.413 -0.3313 0.0164 0.0465 26800TIP3 H136974 9.066 3.600 3.412 0.7111 -0.8961 2.6551 26800TIP3 H236975 8.974 3.522 3.321 1.3577 2.0347 -0.7068 26801TIP3 OH236976 3.431 7.233 3.707 -0.0887 0.8358 -0.0542 26801TIP3 H136977 3.447 7.259 3.616 1.1303 -2.0431 -0.7853 26801TIP3 H236978 3.511 7.258 3.753 1.5640 -2.1766 -0.9870 26802TIP3 OH236979 0.971 11.233 1.439 0.5641 0.1752 -0.9178 26802TIP3 H136980 0.967 11.188 1.524 2.4933 0.9236 -0.3814 26802TIP3 H236981 1.016 11.171 1.382 -1.4746 -0.6817 -1.7057 26803TIP3 OH236982 1.400 -0.031 4.022 0.1732 0.0800 0.4933 26803TIP3 H136983 1.419 0.060 4.046 1.2911 -0.0514 0.1489 26803TIP3 H236984 1.321 -0.025 3.968 0.5364 0.9131 0.0345 26804TIP3 OH236985 6.857 6.126 0.763 0.2930 0.1977 -0.5941 26804TIP3 H136986 6.894 6.160 0.681 0.5720 0.8168 -0.2185 26804TIP3 H236987 6.797 6.057 0.735 -0.3612 1.0667 -1.3778 26805TIP3 OH236988 3.838 4.175 1.496 0.2718 -0.1308 0.1780 26805TIP3 H136989 3.802 4.208 1.579 0.9692 -1.0039 0.8390 26805TIP3 H236990 3.930 4.159 1.514 0.6333 0.4552 -1.0203 26806TIP3 OH236991 2.142 3.384 2.800 -0.0408 0.1361 0.7496 26806TIP3 H136992 2.114 3.434 2.723 0.3907 -1.0467 -0.2144 26806TIP3 H236993 2.209 3.324 2.766 0.1676 -0.4021 2.0605 26807TIP3 OH236994 6.839 8.682 2.606 -0.1141 -0.0309 -0.5849 26807TIP3 H136995 6.911 8.742 2.587 -0.4646 0.1614 -1.3250 26807TIP3 H236996 6.789 8.678 2.525 -2.5000 1.9675 0.6254 26808TIP3 OH236997 1.562 4.492 13.513 -0.0942 -0.1712 -0.5353 26808TIP3 H136998 1.567 4.490 13.608 -2.8195 1.9550 -0.2120 26808TIP3 H236999 1.619 4.565 13.487 0.4730 -0.6091 -0.5433 26809TIP3 OH237000 0.983 3.805 10.219 0.7028 -0.2052 0.2173 26809TIP3 H137001 0.987 3.745 10.294 2.4513 -0.3804 0.0306 26809TIP3 H237002 0.968 3.891 10.258 -1.4017 -0.6611 0.5199 26810TIP3 OH237003 6.457 0.123 12.359 -0.3208 0.4008 0.4572 26810TIP3 H137004 6.491 0.092 12.442 -0.0625 0.1942 0.2740 26810TIP3 H237005 6.411 0.048 12.322 1.1938 -0.1146 -0.4706 26811TIP3 OH237006 9.678 4.054 4.527 0.0283 -0.3988 0.3289 26811TIP3 H137007 9.771 4.073 4.515 0.6453 -1.4428 2.8330 26811TIP3 H237008 9.638 4.139 4.546 0.3578 0.1165 -1.1762 26812TIP3 OH237009 11.086 4.515 3.627 -0.8265 0.0419 0.2282 26812TIP3 H137010 11.180 4.499 3.633 -0.5799 1.4148 0.4420 26812TIP3 H237011 11.054 4.451 3.563 0.4383 0.2723 -0.6729 26813TIP3 OH237012 6.370 7.260 12.487 -0.2824 0.1015 0.3073 26813TIP3 H137013 6.445 7.317 12.469 -0.6128 0.3260 -0.3930 26813TIP3 H237014 6.296 7.303 12.445 -0.5818 -0.7200 -0.0288 26814TIP3 OH237015 6.787 3.673 11.801 -0.0824 -0.4500 0.4131 26814TIP3 H137016 6.789 3.759 11.759 1.0007 -1.1627 -1.0686 26814TIP3 H237017 6.701 3.638 11.780 -0.2178 -0.0679 0.3144 26815TIP3 OH237018 5.848 7.031 2.602 -0.2850 -0.0409 0.1599 26815TIP3 H137019 5.789 6.963 2.636 -0.4861 -0.0183 -0.1361 26815TIP3 H237020 5.897 7.061 2.678 -1.0603 0.3484 0.5207 26816TIP3 OH237021 5.682 5.357 2.789 0.1986 0.3403 -0.5007 26816TIP3 H137022 5.627 5.413 2.844 -0.6705 -0.0595 -0.9351 26816TIP3 H237023 5.757 5.412 2.765 0.0773 0.8412 0.2424 26817TIP3 OH237024 10.528 3.228 1.782 -0.7956 -0.2101 0.5179 26817TIP3 H137025 10.578 3.175 1.845 -1.1281 -0.5699 0.4837 26817TIP3 H237026 10.464 3.275 1.836 0.2404 1.0617 0.6960 26818TIP3 OH237027 10.163 1.814 2.242 -0.0482 -0.0595 -0.6637 26818TIP3 H137028 10.156 1.874 2.168 0.3251 2.0426 0.9242 26818TIP3 H237029 10.256 1.815 2.265 -0.2347 -0.3549 0.1269 26819TIP3 OH237030 0.444 11.210 2.637 0.2712 -0.8650 -0.3279 26819TIP3 H137031 0.400 11.165 2.708 0.9124 -0.6825 0.2006 26819TIP3 H237032 0.535 11.180 2.642 0.0634 -1.8472 -1.8925 26820TIP3 OH237033 3.775 11.369 0.783 -0.0409 -0.5573 -0.1119 26820TIP3 H137034 3.734 11.416 0.856 -0.5279 -1.7926 0.4338 26820TIP3 H237035 3.779 11.434 0.713 -0.6378 0.3206 0.6316 26821TIP3 OH237036 9.559 0.501 9.867 -0.6116 0.4304 -0.2070 26821TIP3 H137037 9.481 0.556 9.872 0.1567 1.8261 -2.2213 26821TIP3 H237038 9.604 0.517 9.950 -1.2196 1.5835 -0.0797 26822TIP3 OH237039 9.166 0.569 3.164 -0.0150 0.7945 0.6980 26822TIP3 H137040 9.240 0.584 3.104 -0.9459 -0.6118 -0.8794 26822TIP3 H237041 9.111 0.505 3.119 -1.2324 0.3510 2.6976 26823TIP3 OH237042 10.363 2.752 12.491 0.2398 0.4988 -0.0292 26823TIP3 H137043 10.421 2.813 12.445 1.0550 -0.8742 -0.8845 26823TIP3 H237044 10.377 2.668 12.448 -1.0834 -0.2464 0.9215 26824TIP3 OH237045 7.729 5.281 12.665 -0.0036 -0.3112 -0.0252 26824TIP3 H137046 7.688 5.293 12.579 -1.1307 -1.2980 0.3330 26824TIP3 H237047 7.807 5.229 12.647 -0.4052 -0.7924 -0.4443 26825TIP3 OH237048 1.721 7.081 10.930 -0.2129 -0.4719 -0.1294 26825TIP3 H137049 1.704 7.114 10.842 -0.2966 0.0483 0.0799 26825TIP3 H237050 1.765 7.153 10.975 1.8705 -1.4830 -0.4016 26826TIP3 OH237051 3.145 9.313 2.747 0.1738 0.2476 -0.4174 26826TIP3 H137052 3.071 9.263 2.713 -1.1970 1.0669 1.1721 26826TIP3 H237053 3.147 9.393 2.695 -0.0845 0.2298 -0.4528 26827TIP3 OH237054 1.701 5.125 3.612 -0.0889 -0.5116 0.3620 26827TIP3 H137055 1.763 5.188 3.648 0.9943 -0.7222 -1.0284 26827TIP3 H237056 1.742 5.039 3.627 -0.0335 -0.6550 -0.5174 26828TIP3 OH237057 10.190 0.595 3.860 0.3506 -0.0053 -0.0229 26828TIP3 H137058 10.116 0.592 3.800 -0.9491 -1.0321 1.5551 26828TIP3 H237059 10.219 0.504 3.866 1.4463 0.3163 -0.2419 26829TIP3 OH237060 3.455 7.341 1.793 -0.3007 0.1554 0.6473 26829TIP3 H137061 3.444 7.364 1.701 -0.1787 -0.3121 0.5149 26829TIP3 H237062 3.417 7.253 1.800 3.2102 -1.5532 0.1915 26830TIP3 OH237063 1.357 2.597 12.328 -0.1758 0.1096 -0.3038 26830TIP3 H137064 1.353 2.564 12.238 -0.7626 0.4669 -0.4166 26830TIP3 H237065 1.441 2.565 12.362 -0.5958 -1.2724 -0.4935 26831TIP3 OH237066 3.738 2.345 0.160 0.3289 -0.6457 -0.0305 26831TIP3 H137067 3.697 2.313 0.079 0.3135 -0.7360 0.0121 26831TIP3 H237068 3.675 2.408 0.195 0.8533 0.2724 -0.6860 26832TIP3 OH237069 2.203 8.852 10.749 -0.2849 -0.2133 -0.4161 26832TIP3 H137070 2.229 8.934 10.790 -2.5265 0.2221 0.2627 26832TIP3 H237071 2.280 8.825 10.699 0.6243 2.1289 -0.4125 26833TIP3 OH237072 7.489 11.378 9.367 0.4826 0.3342 -0.0282 26833TIP3 H137073 7.450 11.296 9.335 -0.7109 0.4792 0.9810 26833TIP3 H237074 7.570 11.388 9.315 -0.4149 -0.3801 -1.6441 26834TIP3 OH237075 6.367 1.812 4.405 -0.0205 0.3166 0.2701 26834TIP3 H137076 6.390 1.763 4.327 0.8827 0.6080 0.3435 26834TIP3 H237077 6.450 1.828 4.450 -0.4228 0.8978 0.8459 26835TIP3 OH237078 2.521 2.903 1.600 0.0531 -0.4968 0.2839 26835TIP3 H137079 2.437 2.881 1.559 0.1904 1.6566 -1.3233 26835TIP3 H237080 2.543 2.989 1.565 3.3039 -1.2847 0.1131 26836TIP3 OH237081 7.604 1.047 5.092 0.5903 0.2095 -0.2234 26836TIP3 H137082 7.659 1.109 5.045 1.6824 0.9414 1.8909 26836TIP3 H237083 7.533 1.099 5.129 0.4608 -0.1253 0.0128 26837TIP3 OH237084 9.083 10.150 9.996 -0.1346 -0.1447 -0.8025 26837TIP3 H137085 9.003 10.202 10.006 -1.2613 -1.3895 -2.6019 26837TIP3 H237086 9.152 10.204 10.033 -1.9119 0.5910 1.7239 26838TIP3 OH237087 7.375 7.309 3.442 0.1365 0.3687 -0.0703 26838TIP3 H137088 7.382 7.358 3.360 0.8612 -1.0667 -0.9157 26838TIP3 H237089 7.376 7.217 3.415 -0.2917 -0.1367 1.5138 26839TIP3 OH237090 8.384 11.370 10.658 -0.7660 0.2338 -0.1600 26839TIP3 H137091 8.400 11.276 10.650 -1.1170 -0.0890 2.1806 26839TIP3 H237092 8.453 11.401 10.716 -0.9467 1.3467 -0.5186 26840TIP3 OH237093 6.033 6.358 10.038 0.1879 -0.2198 0.1755 26840TIP3 H137094 6.112 6.401 10.069 0.6546 -0.3052 -0.8387 26840TIP3 H237095 6.009 6.296 10.107 2.4194 -1.9769 -0.5104 26841TIP3 OH237096 8.591 2.902 3.571 -0.2256 0.0430 -0.4022 26841TIP3 H137097 8.612 2.980 3.520 -1.6041 2.4893 2.4421 26841TIP3 H237098 8.495 2.897 3.568 -0.1584 -1.6398 -0.6035 26842TIP3 OH237099 6.397 2.512 1.792 -0.1069 -0.4563 0.1925 26842TIP3 H137100 6.380 2.553 1.877 0.2263 0.4064 -0.1428 26842TIP3 H237101 6.406 2.419 1.812 -0.6680 -0.3473 1.0081 26843TIP3 OH237102 4.520 1.696 11.143 -0.0298 -0.2127 0.2984 26843TIP3 H137103 4.453 1.749 11.186 0.2843 0.2524 0.2301 26843TIP3 H237104 4.572 1.760 11.093 -0.0114 -0.6672 -0.2700 26844TIP3 OH237105 5.224 0.434 4.088 -0.7622 -0.1391 -0.1485 26844TIP3 H137106 5.133 0.449 4.061 -0.8403 -0.4823 -0.0754 26844TIP3 H237107 5.218 0.399 4.177 -0.4793 1.4443 0.5243 26845TIP3 OH237108 1.654 3.699 12.361 0.1540 -0.1612 0.4474 26845TIP3 H137109 1.634 3.608 12.338 -0.0421 0.6183 -2.9166 26845TIP3 H237110 1.569 3.742 12.367 0.2811 0.0070 1.0603 26846TIP3 OH237111 0.026 11.003 3.511 -0.2993 0.0897 0.3882 26846TIP3 H137112 0.035 10.963 3.597 2.2954 -1.1520 -0.3511 26846TIP3 H237113 0.009 11.095 3.529 0.9217 -0.0043 2.2734 26847TIP3 OH237114 2.267 10.855 0.121 0.0461 -0.5112 -0.2918 26847TIP3 H137115 2.211 10.777 0.117 -0.5388 -0.0651 -1.0302 26847TIP3 H237116 2.210 10.927 0.096 0.7910 0.0541 -0.3993 26848TIP3 OH237117 4.766 0.763 2.704 -0.3298 0.7623 1.1595 26848TIP3 H137118 4.823 0.739 2.631 0.6730 1.5585 1.6629 26848TIP3 H237119 4.709 0.832 2.669 0.4523 1.4643 1.2301 26849TIP3 OH237120 8.269 0.659 2.471 0.1848 0.6020 -0.1892 26849TIP3 H137121 8.178 0.687 2.481 -0.5624 -1.6018 -0.3016 26849TIP3 H237122 8.305 0.662 2.560 0.1298 1.7708 -0.1887 26850TIP3 OH237123 3.777 10.626 13.222 0.6730 -0.1906 -0.2114 26850TIP3 H137124 3.835 10.698 13.197 -0.4528 0.1787 -1.9413 26850TIP3 H237125 3.817 10.548 13.184 -0.3084 0.1777 -2.1176 26851TIP3 OH237126 5.069 10.138 3.389 -0.0777 -0.4095 0.0158 26851TIP3 H137127 5.133 10.110 3.324 -3.2393 -1.4418 -2.9575 26851TIP3 H237128 5.035 10.221 3.355 -0.6931 -0.1301 1.2618 26852TIP3 OH237129 8.052 1.475 4.480 0.6686 0.2451 -0.4716 26852TIP3 H137130 8.092 1.428 4.553 1.5922 -0.7082 -1.5388 26852TIP3 H237131 8.055 1.567 4.506 1.4351 -0.0301 0.4859 26853TIP3 OH237132 4.572 4.992 11.141 -0.4555 0.5150 0.9308 26853TIP3 H137133 4.610 4.910 11.109 -1.2426 0.0915 1.0611 26853TIP3 H237134 4.540 4.971 11.229 -0.6399 0.9732 0.9760 26854TIP3 OH237135 8.600 10.090 3.920 0.3052 -0.3074 0.3569 26854TIP3 H137136 8.611 10.025 3.989 -2.0116 0.5029 1.6157 26854TIP3 H237137 8.566 10.167 3.966 1.0261 1.1026 -1.3758 26855TIP3 OH237138 8.317 6.916 1.043 0.1643 -0.7393 -0.3418 26855TIP3 H137139 8.372 6.838 1.046 0.0679 -0.7887 0.7114 26855TIP3 H237140 8.377 6.989 1.054 -0.0366 -0.8477 2.1060 26856TIP3 OH237141 4.883 3.015 0.164 -0.0061 0.7178 -0.0806 26856TIP3 H137142 4.788 3.022 0.166 -0.2062 -0.7639 -1.8767 26856TIP3 H237143 4.902 2.928 0.200 0.7749 1.3588 1.1460 26857TIP3 OH237144 7.102 4.694 1.899 0.4832 -0.0792 0.0547 26857TIP3 H137145 7.132 4.607 1.872 1.6796 -0.4385 2.2741 26857TIP3 H237146 7.009 4.695 1.878 0.5177 -1.7732 -0.3315 26858TIP3 OH237147 5.340 2.350 10.403 0.0157 0.2225 0.2885 26858TIP3 H137148 5.430 2.380 10.418 -0.5719 2.7280 -0.6854 26858TIP3 H237149 5.344 2.255 10.416 2.9013 0.1734 -0.2460 26859TIP3 OH237150 0.694 4.297 3.151 0.2857 0.5652 0.0629 26859TIP3 H137151 0.730 4.259 3.231 1.5768 1.5279 -0.0287 26859TIP3 H237152 0.613 4.248 3.136 0.9737 -0.9159 0.9017 26860TIP3 OH237153 1.799 0.770 4.367 0.1293 0.5806 -0.2487 26860TIP3 H137154 1.870 0.760 4.303 1.1853 0.8970 0.8255 26860TIP3 H237155 1.794 0.685 4.411 1.1562 1.0866 0.9388 26861TIP3 OH237156 4.437 11.039 13.013 -0.3351 0.0544 -0.3896 26861TIP3 H137157 4.448 11.005 13.101 1.8038 0.3737 -0.4870 26861TIP3 H237158 4.496 10.987 12.959 -1.9518 -0.4600 -1.7637 26862TIP3 OH237159 11.094 9.674 3.346 -0.3823 -0.0548 0.0103 26862TIP3 H137160 11.143 9.664 3.428 -0.9185 0.0515 0.3490 26862TIP3 H237161 11.069 9.766 3.344 0.2335 0.1113 -0.6320 26863TIP3 OH237162 8.664 7.731 1.226 -0.5337 -0.1509 0.2086 26863TIP3 H137163 8.753 7.713 1.257 -0.7632 -1.1530 0.3306 26863TIP3 H237164 8.608 7.711 1.300 -0.8677 0.5617 0.1600 26864TIP3 OH237165 8.807 2.119 10.222 -0.3758 -0.3115 -0.1456 26864TIP3 H137166 8.731 2.098 10.278 -0.6242 -0.4842 -0.5451 26864TIP3 H237167 8.773 2.181 10.158 -0.0322 0.0620 0.0339 26865TIP3 OH237168 3.736 6.795 11.455 -0.4894 -0.8779 -0.0185 26865TIP3 H137169 3.696 6.878 11.480 -0.3938 0.0267 -2.5549 26865TIP3 H237170 3.663 6.733 11.452 -1.3311 0.1144 -1.9574 26866TIP3 OH237171 6.100 1.519 2.744 -0.4864 -0.9146 0.0919 26866TIP3 H137172 6.103 1.600 2.693 -0.8790 -1.3650 -0.6709 26866TIP3 H237173 6.077 1.451 2.680 1.7009 -1.9588 0.3264 26867TIP3 OH237174 10.665 8.844 10.597 -0.0093 -0.3006 0.7751 26867TIP3 H137175 10.749 8.869 10.636 -0.2466 0.3918 0.8511 26867TIP3 H237176 10.606 8.915 10.621 -0.9244 -1.3498 1.7449 26868TIP3 OH237177 3.621 7.559 10.184 -0.0907 -1.1325 -0.6499 26868TIP3 H137178 3.696 7.515 10.224 0.2672 0.1892 0.2062 26868TIP3 H237179 3.593 7.501 10.114 1.5324 -1.7978 -0.7770 26869TIP3 OH237180 8.866 1.744 4.243 -0.0401 0.0479 0.0890 26869TIP3 H137181 8.815 1.754 4.163 1.1505 -0.2331 -0.7378 26869TIP3 H237182 8.845 1.822 4.295 -2.0590 -0.5658 0.2437 26870TIP3 OH237183 9.741 8.974 1.633 0.2611 0.4427 -0.1993 26870TIP3 H137184 9.811 8.994 1.571 1.0222 0.0535 0.5257 26870TIP3 H237185 9.712 8.886 1.608 1.1436 -0.0689 0.4962 26871TIP3 OH237186 10.428 0.822 2.991 -0.5099 -0.2624 -0.5766 26871TIP3 H137187 10.487 0.889 2.957 -0.7882 0.7513 0.8314 26871TIP3 H237188 10.348 0.833 2.941 -0.6282 0.6356 -0.2151 26872TIP3 OH237189 2.582 0.071 1.985 0.5400 0.1825 -0.0053 26872TIP3 H137190 2.563 0.035 2.072 1.7532 -0.9024 -0.1462 26872TIP3 H237191 2.634 0.149 2.002 0.2550 0.3145 0.2608 26873TIP3 OH237192 3.753 8.575 11.600 -0.0899 -0.4364 -0.4528 26873TIP3 H137193 3.809 8.648 11.575 0.8344 -0.7977 0.5298 26873TIP3 H237194 3.672 8.589 11.549 0.9068 0.0183 -1.9879 26874TIP3 OH237195 11.568 2.395 3.419 0.5378 -0.4358 -0.2248 26874TIP3 H137196 11.607 2.397 3.506 0.3972 -0.8425 -0.1507 26874TIP3 H237197 11.592 2.310 3.384 1.6834 0.2093 -1.0917 26875TIP3 OH237198 10.980 3.861 1.368 0.6505 0.8146 -0.6022 26875TIP3 H137199 11.034 3.872 1.447 0.5084 -0.3154 -0.3232 26875TIP3 H237200 10.989 3.943 1.321 -0.9436 2.3873 1.6223 26876TIP3 OH237201 2.248 2.563 12.197 0.0504 -0.4545 -0.4214 26876TIP3 H137202 2.258 2.562 12.101 -1.4084 -0.6207 -0.5868 26876TIP3 H237203 2.249 2.471 12.222 -0.2922 -0.4414 -0.3589 26877TIP3 OH237204 0.532 2.437 2.188 -0.2202 0.1143 -0.2092 26877TIP3 H137205 0.510 2.468 2.100 0.0419 0.1607 -0.2601 26877TIP3 H237206 0.451 2.447 2.238 -0.9052 -1.6440 -0.9095 26878TIP3 OH237207 5.551 4.522 13.581 -0.2823 0.3345 0.5212 26878TIP3 H137208 5.629 4.566 13.616 -0.3428 -0.3395 1.5382 26878TIP3 H237209 5.570 4.513 13.487 0.7949 0.3353 0.7197 26879TIP3 OH237210 9.756 6.487 1.112 -0.0698 -0.1051 0.4901 26879TIP3 H137211 9.807 6.497 1.031 -1.6354 1.3425 -0.3843 26879TIP3 H237212 9.798 6.414 1.157 2.2446 0.4595 -0.5631 26880TIP3 OH237213 3.365 6.840 1.717 1.0584 0.1421 0.2046 26880TIP3 H137214 3.340 6.758 1.676 -1.3297 1.2858 -0.8233 26880TIP3 H237215 3.341 6.830 1.809 1.5247 -0.5683 0.2539 26881TIP3 OH237216 7.483 1.141 12.888 -0.3220 0.4159 -0.9171 26881TIP3 H137217 7.476 1.210 12.954 -2.0836 -0.8521 0.3144 26881TIP3 H237218 7.574 1.112 12.892 -0.3666 0.4469 0.9138 26882TIP3 OH237219 10.166 9.477 0.957 0.3429 -0.0912 0.1164 26882TIP3 H137220 10.244 9.527 0.934 0.1585 -0.1848 -0.7427 26882TIP3 H237221 10.122 9.461 0.874 0.4470 -1.7708 0.3499 26883TIP3 OH237222 7.731 1.389 12.843 0.3241 -0.0565 -0.7203 26883TIP3 H137223 7.666 1.416 12.778 1.1744 -0.2191 -1.6541 26883TIP3 H237224 7.681 1.335 12.905 -1.0802 2.2456 0.3226 26884TIP3 OH237225 0.885 5.031 0.887 -0.2151 -0.1312 0.2495 26884TIP3 H137226 0.821 5.067 0.826 0.9696 0.5095 -0.6679 26884TIP3 H237227 0.865 4.938 0.892 -0.0062 -0.3098 -1.5861 26885TIP3 OH237228 0.976 10.330 11.111 0.1188 0.4824 0.1838 26885TIP3 H137229 0.922 10.374 11.045 1.0518 0.0512 -0.8794 26885TIP3 H237230 0.917 10.320 11.186 -1.4457 -0.4355 -1.1141 26886TIP3 OH237231 5.520 9.687 3.139 0.1711 -0.3086 -0.3239 26886TIP3 H137232 5.433 9.709 3.107 -0.2553 -1.6067 -0.1129 26886TIP3 H237233 5.572 9.767 3.125 -1.1125 0.5777 -0.1880 26887TIP3 OH237234 5.819 0.127 12.889 -0.3822 0.2647 0.3132 26887TIP3 H137235 5.891 0.188 12.868 0.7099 -0.9370 0.4666 26887TIP3 H237236 5.837 0.099 12.978 1.3453 -3.1356 -0.9176 26888TIP3 OH237237 9.361 2.919 2.963 0.1863 -0.3022 -0.9625 26888TIP3 H137238 9.396 2.924 2.874 -0.1395 2.1281 -1.0129 26888TIP3 H237239 9.267 2.910 2.951 0.1204 0.2498 -0.8775 26889TIP3 OH237240 4.473 1.282 3.305 0.9047 -0.7571 -0.6147 26889TIP3 H137241 4.466 1.191 3.334 -0.6098 -0.6114 -0.4123 26889TIP3 H237242 4.492 1.277 3.211 -1.9765 -1.3805 -1.2672 26890TIP3 OH237243 9.903 1.242 1.328 -0.1366 0.2212 -0.1924 26890TIP3 H137244 9.985 1.287 1.308 -0.3143 0.9131 0.5610 26890TIP3 H237245 9.927 1.177 1.394 -0.1504 0.2747 -0.1342 26891TIP3 OH237246 10.445 1.038 9.428 -0.1349 -0.2044 0.2251 26891TIP3 H137247 10.493 1.068 9.506 1.2759 -0.1993 -0.6099 26891TIP3 H237248 10.353 1.047 9.452 0.2577 1.1174 1.3935 26892TIP3 OH237249 5.438 2.296 2.762 0.5180 0.3657 0.0790 26892TIP3 H137250 5.383 2.217 2.768 -0.5532 1.1067 0.4617 26892TIP3 H237251 5.420 2.330 2.674 -0.8172 1.4046 0.7160 26893TIP3 OH237252 1.077 10.961 12.917 0.0021 0.3512 0.4917 26893TIP3 H137253 1.156 10.997 12.877 -1.3148 1.3561 -1.3713 26893TIP3 H237254 1.074 11.000 13.004 1.4426 0.4483 0.5180 26894TIP3 OH237255 3.399 1.852 13.641 0.1991 0.2580 0.6604 26894TIP3 H137256 3.440 1.766 13.639 -3.1071 -1.5200 1.4421 26894TIP3 H237257 3.419 1.890 13.555 1.1388 -1.5935 0.0082 26895TIP3 OH237258 2.498 10.780 3.184 0.1719 -0.0416 0.8259 26895TIP3 H137259 2.416 10.732 3.175 0.2511 -0.0296 -0.0025 26895TIP3 H237260 2.561 10.715 3.215 0.6276 -0.8601 -1.6225 26896TIP3 OH237261 8.975 0.120 11.267 -0.3660 -0.3603 0.3944 26896TIP3 H137262 8.924 0.113 11.348 -0.2335 0.8501 0.6075 26896TIP3 H237263 9.045 0.182 11.289 -0.2429 -0.1338 -0.6091 26897TIP3 OH237264 0.178 1.578 13.346 -0.0169 -0.0364 0.9874 26897TIP3 H137265 0.225 1.591 13.264 -1.7980 -1.9429 -0.4450 26897TIP3 H237266 0.094 1.623 13.334 -1.2381 -2.2068 0.7476 26898TIP3 OH237267 9.916 3.386 0.030 0.3269 -0.3381 0.2922 26898TIP3 H137268 9.903 3.467 0.079 -1.5989 0.7099 -1.7772 26898TIP3 H237269 9.878 3.318 0.085 -1.4286 0.7390 0.4713 26899TIP3 OH237270 11.547 2.120 3.765 0.1653 0.3061 -0.6807 26899TIP3 H137271 11.513 2.052 3.707 -1.1568 1.4335 -1.2911 26899TIP3 H237272 11.590 2.182 3.707 -0.0826 0.8131 -0.3361 26900TIP3 OH237273 2.817 1.076 10.460 -0.4073 -0.3147 0.0682 26900TIP3 H137274 2.796 1.159 10.416 0.3685 -0.8229 -1.3528 26900TIP3 H237275 2.737 1.052 10.506 -1.2832 0.2660 -1.0894 26901TIP3 OH237276 0.201 3.935 13.579 -0.4010 0.2379 -0.2400 26901TIP3 H137277 0.241 3.973 13.501 2.2872 -0.5126 0.6447 26901TIP3 H237278 0.236 3.987 13.651 -0.7426 -0.7071 0.6238 26902TIP3 OH237279 3.195 2.381 13.399 0.1608 -0.0325 -0.3413 26902TIP3 H137280 3.203 2.441 13.325 -0.7946 1.8393 0.9876 26902TIP3 H237281 3.218 2.435 13.475 -1.4637 -1.1350 0.9906 26903TIP3 OH237282 11.335 11.503 10.464 0.3073 -0.3454 0.1268 26903TIP3 H137283 11.394 11.578 10.459 0.2279 -0.3404 -0.8820 26903TIP3 H237284 11.386 11.430 10.429 0.0608 -0.5518 0.1971 26904TIP3 OH237285 2.558 7.829 3.333 -0.2608 -0.0285 0.2774 26904TIP3 H137286 2.530 7.767 3.401 -1.1831 -0.1747 -0.2133 26904TIP3 H237287 2.537 7.785 3.251 2.8928 -0.8349 -0.2334 26905TIP3 OH237288 11.058 7.652 8.752 0.0514 0.4713 0.1503 26905TIP3 H137289 11.110 7.577 8.725 -0.9785 -0.5324 0.8769 26905TIP3 H237290 10.994 7.665 8.682 1.3296 1.8309 -0.8408 26906TIP3 OH237291 3.686 4.981 4.378 0.1064 -0.1619 0.3272 26906TIP3 H137292 3.753 5.036 4.417 0.5576 -0.6364 0.2369 26906TIP3 H237293 3.638 5.039 4.319 1.0132 -0.0229 -0.2977 26907TIP3 OH237294 1.510 7.804 3.577 0.3610 0.1819 0.5326 26907TIP3 H137295 1.581 7.837 3.632 -0.0321 1.3942 0.3446 26907TIP3 H237296 1.509 7.710 3.594 1.8678 0.1652 0.6950 26908TIP3 OH237297 9.496 3.527 11.172 0.7182 -0.7219 -0.5894 26908TIP3 H137298 9.477 3.617 11.198 -1.1333 -1.1097 -0.4521 26908TIP3 H237299 9.559 3.496 11.237 1.4065 0.4629 -0.6620 26909TIP3 OH237300 2.959 7.510 2.659 0.1751 0.0679 -0.2524 26909TIP3 H137301 2.886 7.568 2.637 1.9921 2.8402 0.4783 26909TIP3 H237302 2.953 7.498 2.754 0.7290 0.4192 -0.1679 26910TIP3 OH237303 10.113 5.286 1.681 -0.0362 -0.2171 0.1789 26910TIP3 H137304 10.173 5.359 1.664 -0.8778 0.4073 -0.1502 26910TIP3 H237305 10.140 5.218 1.619 -0.0767 0.2966 -0.4069 26911TIP3 OH237306 5.904 11.008 1.735 -0.0448 -0.0584 0.1149 26911TIP3 H137307 5.905 10.986 1.828 -1.7976 1.3688 0.5272 26911TIP3 H237308 5.924 10.926 1.690 0.1686 -0.9212 1.7162 26912TIP3 OH237309 7.959 8.856 12.116 0.6812 -0.4412 -0.9711 26912TIP3 H137310 8.052 8.880 12.118 0.7358 -0.3507 -2.8299 26912TIP3 H237311 7.950 8.790 12.185 1.8673 0.3768 0.0107 26913TIP3 OH237312 1.742 8.246 10.577 -0.0045 -0.0766 0.4764 26913TIP3 H137313 1.834 8.265 10.560 -0.5637 0.4239 -2.5649 26913TIP3 H237314 1.695 8.324 10.550 -1.4432 -0.9709 0.2558 26914TIP3 OH237315 10.047 1.714 0.698 -0.8206 -0.2685 0.4662 26914TIP3 H137316 10.064 1.775 0.626 -2.1577 -0.9958 -0.5048 26914TIP3 H237317 10.130 1.708 0.744 0.5704 -1.0093 -1.9620 26915TIP3 OH237318 2.542 0.484 1.957 -0.6072 -0.3282 0.1892 26915TIP3 H137319 2.475 0.516 2.017 -0.6587 -0.7004 0.3311 26915TIP3 H237320 2.495 0.429 1.894 -0.1198 -2.8328 1.8700 26916TIP3 OH237321 6.689 1.578 3.708 -0.2901 -0.3840 -0.1295 26916TIP3 H137322 6.661 1.570 3.617 -1.6215 2.1380 -0.0322 26916TIP3 H237323 6.785 1.578 3.703 -0.3298 0.3372 -1.6376 26917TIP3 OH237324 5.470 0.274 2.318 -0.0580 0.0758 -0.0633 26917TIP3 H137325 5.407 0.255 2.387 1.3101 -1.0740 0.9351 26917TIP3 H237326 5.499 0.364 2.336 0.3840 -0.2550 0.9797 26918TIP3 OH237327 5.773 2.801 3.284 0.3564 0.3991 0.1991 26918TIP3 H137328 5.820 2.742 3.225 -0.0033 -0.3831 0.6735 26918TIP3 H237329 5.697 2.750 3.312 -0.3319 1.3423 0.0883 26919TIP3 OH237330 0.595 3.439 11.858 0.6029 0.2385 -0.0258 26919TIP3 H137331 0.657 3.482 11.917 1.0527 -0.1521 -0.2151 26919TIP3 H237332 0.528 3.506 11.842 0.0301 0.0935 1.5661 26920TIP3 OH237333 9.874 1.955 10.649 -0.2942 -0.1358 -0.5479 26920TIP3 H137334 9.928 1.956 10.728 1.6167 -0.8145 -1.7730 26920TIP3 H237335 9.805 1.892 10.668 1.2062 -1.7037 -0.0371 26921TIP3 OH237336 6.296 1.821 2.550 0.3725 0.2803 -0.6072 26921TIP3 H137337 6.322 1.829 2.642 -2.0085 1.8880 0.0056 26921TIP3 H237338 6.330 1.736 2.523 1.9600 0.1793 1.4605 26922TIP3 OH237339 11.303 6.484 9.568 0.2933 -0.6355 0.4933 26922TIP3 H137340 11.248 6.503 9.644 0.1798 1.3907 -0.0326 26922TIP3 H237341 11.253 6.422 9.516 -0.7927 -0.0724 0.8402 26923TIP3 OH237342 6.022 6.402 3.170 0.3542 0.3786 0.4711 26923TIP3 H137343 6.101 6.456 3.162 -0.5152 1.5144 -0.9822 26923TIP3 H237344 6.055 6.314 3.187 2.0568 0.5001 -1.6901 26924TIP3 OH237345 8.856 9.169 0.533 0.9624 0.3026 0.2468 26924TIP3 H137346 8.767 9.139 0.553 1.5908 -1.5483 0.4392 26924TIP3 H237347 8.911 9.130 0.601 2.4720 -2.1110 -2.1343 26925TIP3 OH237348 4.393 6.493 2.113 0.2151 -0.1268 0.3852 26925TIP3 H137349 4.339 6.570 2.128 -0.5016 -0.8576 1.7422 26925TIP3 H237350 4.344 6.421 2.152 2.4190 -0.7344 2.2882 26926TIP3 OH237351 10.895 2.842 3.565 -0.0096 0.0790 -0.6216 26926TIP3 H137352 10.817 2.834 3.620 -0.4837 2.0985 -0.9111 26926TIP3 H237353 10.866 2.816 3.477 -0.6016 1.5866 -0.8921 26927TIP3 OH237354 1.885 10.234 13.075 0.0925 -0.0946 -0.0861 26927TIP3 H137355 1.893 10.142 13.050 -1.9599 -0.0330 -1.1595 26927TIP3 H237356 1.902 10.283 12.994 0.6912 0.4651 0.3632 26928TIP3 OH237357 1.178 1.020 0.231 -0.1717 -0.6427 0.8235 26928TIP3 H137358 1.266 1.020 0.195 -0.6651 0.7057 -0.5033 26928TIP3 H237359 1.187 1.060 0.318 0.1174 3.0247 -0.6979 26929TIP3 OH237360 11.091 2.233 13.488 0.4971 -0.3954 0.9058 26929TIP3 H137361 11.165 2.198 13.538 -1.3841 -1.2904 3.2289 26929TIP3 H237362 11.110 2.326 13.480 2.1154 -0.6810 0.9402 26930TIP3 OH237363 3.312 1.043 11.344 0.0531 -0.0254 0.7602 26930TIP3 H137364 3.283 1.093 11.268 1.8777 -0.1631 -0.0846 26930TIP3 H237365 3.405 1.027 11.329 -0.1578 -2.6405 1.5607 26931TIP3 OH237366 2.201 10.875 4.464 0.0832 0.6081 -0.0467 26931TIP3 H137367 2.243 10.841 4.542 -3.7001 -3.8626 0.4585 26931TIP3 H237368 2.254 10.842 4.391 -0.4592 -1.8573 0.6069 26932TIP3 OH237369 2.981 11.527 3.599 -0.7855 -0.2707 0.3117 26932TIP3 H137370 3.007 11.536 3.507 1.0569 0.8799 0.8776 26932TIP3 H237371 2.893 11.564 3.603 -1.8042 -2.2768 -1.3214 26933TIP3 OH237372 0.256 5.332 0.405 0.6827 -0.0812 0.3900 26933TIP3 H137373 0.262 5.329 0.500 -0.5458 -0.7646 0.4707 26933TIP3 H237374 0.164 5.356 0.388 0.6797 -0.7787 -0.6156 26934TIP3 OH237375 6.914 6.681 13.415 0.2173 0.0279 -0.6224 26934TIP3 H137376 6.969 6.616 13.372 0.0710 -0.8979 0.5564 26934TIP3 H237377 6.826 6.645 13.413 0.4093 -0.7302 1.6518 26935TIP3 OH237378 9.293 9.889 12.081 -0.6638 0.4852 -0.0009 26935TIP3 H137379 9.256 9.936 12.156 -2.7614 -1.7304 0.4779 26935TIP3 H237380 9.266 9.798 12.094 2.2793 -0.7197 -1.4340 26936TIP3 OH237381 10.085 0.909 4.340 -0.2136 0.1743 0.3289 26936TIP3 H137382 10.106 0.911 4.433 1.2160 0.2271 0.0386 26936TIP3 H237383 10.163 0.872 4.299 0.0207 2.0036 -1.0243 26937TIP3 OH237384 4.713 1.528 11.250 0.1261 0.0948 -0.7685 26937TIP3 H137385 4.625 1.561 11.236 0.3125 0.1646 -1.8526 26937TIP3 H237386 4.733 1.550 11.341 -0.6782 0.7653 -0.7467 26938TIP3 OH237387 1.523 5.220 3.386 0.1423 0.1967 0.0945 26938TIP3 H137388 1.609 5.183 3.406 -0.1232 -0.5024 -0.0279 26938TIP3 H237389 1.485 5.237 3.472 0.4983 0.7417 0.1480 26939TIP3 OH237390 10.246 11.492 12.532 -0.2840 0.6490 -0.3128 26939TIP3 H137391 10.303 11.560 12.568 0.0990 -0.0863 0.5146 26939TIP3 H237392 10.174 11.485 12.595 -1.3061 1.5428 -1.3291 26940TIP3 OH237393 2.114 5.137 0.568 -0.4826 -0.1501 -0.1694 26940TIP3 H137394 2.040 5.146 0.628 0.9930 0.5454 1.6534 26940TIP3 H237395 2.108 5.214 0.511 -0.5596 0.4838 0.6817 26941TIP3 OH237396 3.161 7.108 1.111 -0.1021 0.3219 0.6419 26941TIP3 H137397 3.081 7.058 1.130 -1.0437 1.0872 -1.0388 26941TIP3 H237398 3.230 7.042 1.109 -1.1740 -0.8431 -0.7299 26942TIP3 OH237399 1.304 3.303 2.014 0.1781 0.7179 -0.0411 26942TIP3 H137400 1.356 3.270 1.940 -0.3317 -1.0563 0.3477 26942TIP3 H237401 1.255 3.377 1.978 1.0888 0.8453 -1.0654 26943TIP3 OH237402 8.498 0.498 0.159 -0.1170 0.3617 0.5480 26943TIP3 H137403 8.580 0.523 0.118 1.5240 -2.0484 2.0804 26943TIP3 H237404 8.476 0.414 0.119 -2.6409 1.5506 -0.7888 26944TIP3 OH237405 9.326 8.731 9.020 0.3912 -0.4521 0.2791 26944TIP3 H137406 9.312 8.704 8.930 0.9636 1.4192 -0.4143 26944TIP3 H237407 9.255 8.689 9.069 -0.2929 -0.9868 -1.1298 26945TIP3 OH237408 5.933 7.587 13.593 0.1925 0.3819 -0.0470 26945TIP3 H137409 5.910 7.506 13.640 -0.5260 -0.4432 -1.7351 26945TIP3 H237410 5.865 7.595 13.526 1.4969 1.2129 -1.3023 26946TIP3 OH237411 3.642 5.104 13.256 -0.1249 -0.3452 -0.0109 26946TIP3 H137412 3.665 5.183 13.207 0.0789 -0.4338 -0.0583 26946TIP3 H237413 3.724 5.072 13.292 -0.3437 -0.0239 0.7897 26947TIP3 OH237414 5.676 3.882 12.738 0.8682 -0.0013 0.0215 26947TIP3 H137415 5.756 3.864 12.688 1.6133 2.2661 0.2692 26947TIP3 H237416 5.636 3.956 12.693 -0.1005 0.0736 0.9705 26948TIP3 OH237417 1.412 4.522 2.621 0.3399 0.7114 -0.5283 26948TIP3 H137418 1.501 4.525 2.656 -0.1013 -0.8825 0.8276 26948TIP3 H237419 1.369 4.451 2.668 -1.1458 0.2962 -2.3810 26949TIP3 OH237420 7.968 11.094 4.641 0.1130 -0.0219 -0.0714 26949TIP3 H137421 8.043 11.122 4.694 -0.9101 1.1675 0.8156 26949TIP3 H237422 7.970 10.999 4.644 2.7474 -0.1275 -1.7497 26950TIP3 OH237423 8.371 5.960 0.441 0.3823 -0.1762 0.1790 26950TIP3 H137424 8.423 5.883 0.417 -1.2117 -1.3510 0.3978 26950TIP3 H237425 8.292 5.925 0.481 0.0684 1.6101 1.2441 26951TIP3 OH237426 9.404 9.531 13.332 0.3632 -0.1085 -0.0956 26951TIP3 H137427 9.445 9.480 13.262 -2.1087 0.1334 -1.8370 26951TIP3 H237428 9.417 9.622 13.306 3.6684 0.3180 2.3720 26952TIP3 OH237429 10.780 4.084 9.159 0.4258 0.3263 0.0076 26952TIP3 H137430 10.775 4.087 9.255 -1.0559 2.5379 -0.0726 26952TIP3 H237431 10.860 4.132 9.137 0.4177 0.3849 0.1082 26953TIP3 OH237432 8.627 7.266 12.476 -0.1021 0.5555 -0.6101 26953TIP3 H137433 8.706 7.214 12.455 -0.6833 -0.2948 -0.7568 26953TIP3 H237434 8.576 7.208 12.533 -0.8463 0.9151 -0.9141 26954TIP3 OH237435 1.962 8.437 1.447 0.1924 -0.0486 -0.1388 26954TIP3 H137436 1.977 8.369 1.383 -0.7714 -2.0037 1.5869 26954TIP3 H237437 1.872 8.467 1.431 -0.0366 -0.5141 0.2384 26955TIP3 OH237438 2.558 1.139 2.150 0.1437 -0.0864 0.1062 26955TIP3 H137439 2.609 1.210 2.111 0.4331 -0.0305 0.5807 26955TIP3 H237440 2.608 1.060 2.132 0.0522 -0.1154 -0.0233 26956TIP3 OH237441 9.715 1.892 1.226 -0.0277 -0.2331 0.1042 26956TIP3 H137442 9.802 1.893 1.265 0.0674 -0.2826 -0.1027 26956TIP3 H237443 9.655 1.904 1.299 0.2557 3.8762 -0.1165 26957TIP3 OH237444 8.785 7.484 -0.030 -0.4422 -0.5383 0.8993 26957TIP3 H137445 8.749 7.411 0.020 -1.0179 0.6073 2.2290 26957TIP3 H237446 8.834 7.536 0.035 -1.4909 1.1699 0.3953 26958TIP3 OH237447 8.153 3.292 2.448 -0.4228 -0.6120 0.7402 26958TIP3 H137448 8.067 3.325 2.421 0.4309 0.2283 -1.1674 26958TIP3 H237449 8.164 3.211 2.399 -0.5091 -1.2308 1.7243 26959TIP3 OH237450 5.899 10.567 0.227 -0.0529 -0.0845 -0.2961 26959TIP3 H137451 5.941 10.496 0.178 0.2178 0.0654 -0.2875 26959TIP3 H237452 5.962 10.639 0.221 -0.9339 0.6160 -1.4836 26960TIP3 OH237453 4.096 11.326 13.277 -0.5808 0.0417 0.1383 26960TIP3 H137454 4.114 11.365 13.363 -2.6639 1.0134 0.1893 26960TIP3 H237455 4.080 11.401 13.220 -0.2396 -0.6363 -0.8695 26961TIP3 OH237456 1.375 5.210 2.539 -0.0580 -0.1686 -0.6665 26961TIP3 H137457 1.360 5.211 2.633 -1.3098 -2.5883 -0.7513 26961TIP3 H237458 1.347 5.296 2.509 -0.9181 0.1853 1.0123 26962TIP3 OH237459 5.106 5.561 2.536 0.1110 0.5916 0.1459 26962TIP3 H137460 5.098 5.654 2.519 1.4717 0.7365 0.2458 26962TIP3 H237461 5.102 5.553 2.631 2.2254 0.8121 0.2948 26963TIP3 OH237462 7.359 10.533 1.625 0.1886 -0.2265 0.3234 26963TIP3 H137463 7.436 10.500 1.577 -0.2503 0.9405 -1.2777 26963TIP3 H237464 7.376 10.509 1.716 3.3915 1.6605 0.3730 26964TIP3 OH237465 3.459 4.416 3.232 -0.5135 0.5840 -0.1653 26964TIP3 H137466 3.458 4.462 3.149 -1.6788 -0.6716 -0.8769 26964TIP3 H237467 3.385 4.452 3.281 -1.7000 -0.7314 -0.8927 26965TIP3 OH237468 10.707 11.413 2.025 -0.4005 0.0417 -0.3180 26965TIP3 H137469 10.647 11.462 2.082 -1.6439 0.6205 -2.0266 26965TIP3 H237470 10.662 11.410 1.940 0.9726 -1.5644 -1.0452 26966TIP3 OH237471 11.562 7.071 9.898 -0.0151 0.3807 -0.1017 26966TIP3 H137472 11.532 7.018 9.972 -1.1663 0.3861 -0.5473 26966TIP3 H237473 11.494 7.060 9.831 0.7304 0.8176 -0.9549 26967TIP3 OH237474 10.683 8.889 3.105 -0.1567 0.2337 0.6770 26967TIP3 H137475 10.608 8.928 3.151 -1.1794 -2.4644 1.5199 26967TIP3 H237476 10.686 8.799 3.137 3.3349 0.1275 0.4758 26968TIP3 OH237477 1.323 7.059 3.076 -0.1515 -0.1498 -0.5575 26968TIP3 H137478 1.355 7.099 3.157 -1.1660 -2.1524 0.9259 26968TIP3 H237479 1.397 7.066 3.016 0.8577 0.8736 0.7189 26969TIP3 OH237480 9.123 10.166 9.582 0.0067 0.1718 0.0005 26969TIP3 H137481 9.063 10.180 9.509 0.5968 -2.9249 -1.2702 26969TIP3 H237482 9.100 10.232 9.647 -2.6166 1.0786 -1.7259 26970TIP3 OH237483 4.240 6.441 1.253 -0.0923 0.2406 0.3088 26970TIP3 H137484 4.248 6.474 1.164 1.0889 0.9967 0.6781 26970TIP3 H237485 4.265 6.348 1.246 2.4509 0.8597 0.2162 26971TIP3 OH237486 2.945 3.052 2.432 0.2728 0.4821 0.1968 26971TIP3 H137487 2.863 3.046 2.383 -0.4227 0.0098 1.3875 26971TIP3 H237488 2.921 3.029 2.522 2.1934 -2.5172 0.0882 26972TIP3 OH237489 10.366 1.083 12.724 -0.4794 -0.1360 0.6313 26972TIP3 H137490 10.430 1.148 12.753 2.3392 -2.2683 -0.3122 26972TIP3 H237491 10.331 1.119 12.642 -1.7888 1.7568 1.9172 26973TIP3 OH237492 11.564 4.266 12.939 0.0244 -0.0248 0.3716 26973TIP3 H137493 11.571 4.178 12.902 0.4002 -0.0041 0.3874 26973TIP3 H237494 11.499 4.310 12.884 -0.2695 -0.3523 0.4497 26974TIP3 OH237495 7.943 3.753 9.666 -0.3633 -0.5491 -0.0940 26974TIP3 H137496 7.940 3.804 9.585 -0.8000 -1.1216 -0.4459 26974TIP3 H237497 7.854 3.760 9.702 0.1583 0.7762 1.0255 26975TIP3 OH237498 10.058 1.870 3.446 -0.0492 -0.1311 0.3968 26975TIP3 H137499 10.027 1.790 3.402 -1.8528 1.7469 -2.0453 26975TIP3 H237500 10.042 1.940 3.382 -0.3036 2.4948 3.1343 26976TIP3 OH237501 6.686 2.757 3.366 -0.0985 -0.2850 -0.0771 26976TIP3 H137502 6.623 2.770 3.295 1.2686 -1.0566 -1.4736 26976TIP3 H237503 6.708 2.845 3.395 0.2557 0.1092 -1.4624 26977TIP3 OH237504 2.383 7.362 11.923 0.4233 0.0674 0.1659 26977TIP3 H137505 2.377 7.278 11.879 1.2930 0.2778 -0.3725 26977TIP3 H237506 2.334 7.423 11.868 1.2001 0.2518 -0.3443 26978TIP3 OH237507 10.569 7.917 1.802 0.0876 0.7776 0.0769 26978TIP3 H137508 10.579 7.875 1.887 1.2591 -0.3021 -0.5678 26978TIP3 H237509 10.501 7.983 1.816 2.1023 2.5442 2.5645 26979TIP3 OH237510 6.099 6.944 1.664 -0.8133 -0.0470 0.0427 26979TIP3 H137511 6.159 6.869 1.662 1.2934 1.3257 2.8999 26979TIP3 H237512 6.150 7.016 1.628 -1.6177 0.6827 0.3299 26980TIP3 OH237513 3.612 9.853 2.244 0.0054 -0.7444 0.1505 26980TIP3 H137514 3.522 9.880 2.227 -0.3172 -0.6147 1.9184 26980TIP3 H237515 3.604 9.770 2.291 0.7922 -0.5858 0.5781 26981TIP3 OH237516 5.596 0.081 0.148 -0.2935 -0.6635 -0.4614 26981TIP3 H137517 5.556 0.165 0.168 -0.4983 -0.8639 -0.0229 26981TIP3 H237518 5.532 0.036 0.093 -0.0602 -0.4197 -0.9369 26982TIP3 OH237519 2.042 7.722 3.446 0.2647 0.7124 0.1132 26982TIP3 H137520 1.973 7.663 3.476 0.6911 0.0942 -0.1066 26982TIP3 H237521 2.066 7.773 3.523 1.5168 -1.0204 0.9292 26983TIP3 OH237522 2.043 9.806 8.623 0.4648 -0.3099 -0.1964 26983TIP3 H137523 2.067 9.887 8.578 0.2359 -0.9297 -1.4819 26983TIP3 H237524 2.123 9.779 8.668 0.4922 0.7106 0.3690 26984TIP3 OH237525 3.702 5.032 0.611 0.2089 0.8415 -0.0415 26984TIP3 H137526 3.658 5.098 0.665 0.2568 1.4108 -0.6850 26984TIP3 H237527 3.653 5.033 0.529 0.8093 0.7685 -0.4022 26985TIP3 OH237528 8.979 3.106 0.082 -0.7937 0.4802 -0.0014 26985TIP3 H137529 8.926 3.028 0.068 -2.0606 1.3055 0.0647 26985TIP3 H237530 8.941 3.149 0.159 -0.7866 1.6876 -0.6364 26986TIP3 OH237531 4.902 4.376 12.408 0.6191 0.3345 -0.0292 26986TIP3 H137532 4.819 4.421 12.420 0.8008 0.5138 0.6070 26986TIP3 H237533 4.928 4.396 12.318 0.4598 1.0938 0.0949 26987TIP3 OH237534 7.127 1.243 2.817 -0.5679 0.4282 -0.3346 26987TIP3 H137535 7.137 1.333 2.788 0.4588 0.4043 -0.0793 26987TIP3 H237536 7.032 1.231 2.827 -0.8670 0.8362 -2.3379 26988TIP3 OH237537 7.267 4.406 2.145 -0.5426 0.1833 0.8373 26988TIP3 H137538 7.360 4.425 2.149 0.2106 -2.5554 -0.8287 26988TIP3 H237539 7.232 4.471 2.084 0.6060 0.2234 0.1968 26989TIP3 OH237540 6.343 5.578 0.847 -0.7974 0.1813 0.5655 26989TIP3 H137541 6.396 5.590 0.769 0.2621 -0.1430 1.2143 26989TIP3 H237542 6.296 5.661 0.857 -1.6853 -0.0973 -0.9205 26990TIP3 OH237543 1.973 3.177 9.031 -0.1215 -0.0021 0.2649 26990TIP3 H137544 2.011 3.247 8.978 -0.6175 -0.8236 -1.2405 26990TIP3 H237545 1.921 3.222 9.097 -0.2637 1.0677 -0.5420 26991TIP3 OH237546 9.737 4.890 1.666 0.2389 -0.4588 0.3192 26991TIP3 H137547 9.786 4.809 1.662 0.9753 0.0074 -3.0240 26991TIP3 H237548 9.790 4.948 1.721 0.5282 -1.6778 1.3676 26992TIP3 OH237549 4.599 1.973 1.657 -0.1939 -0.0587 -0.0368 26992TIP3 H137550 4.520 1.932 1.693 -0.6933 1.4942 0.7025 26992TIP3 H237551 4.574 2.063 1.638 0.4117 -0.4360 -3.2224 26993TIP3 OH237552 2.600 0.888 13.654 0.0050 -0.3334 0.4547 26993TIP3 H137553 2.616 0.813 13.597 -0.7082 -0.3640 0.2807 26993TIP3 H237554 2.510 0.914 13.635 1.0559 2.2817 -1.4545 26994TIP3 OH237555 1.724 6.536 1.344 -0.3402 -0.2485 -0.2220 26994TIP3 H137556 1.698 6.450 1.312 -2.6534 0.4136 -0.3397 26994TIP3 H237557 1.714 6.531 1.439 -0.8242 -0.0248 -0.2574 26995TIP3 OH237558 3.611 3.558 9.848 -0.0736 0.5128 -0.0855 26995TIP3 H137559 3.682 3.495 9.853 0.1900 0.8900 1.1487 26995TIP3 H237560 3.550 3.532 9.918 0.1746 1.7686 0.6260 26996TIP3 OH237561 5.042 6.188 0.373 0.2665 -0.0323 0.1180 26996TIP3 H137562 5.059 6.168 0.465 -2.3450 -3.9444 0.0197 26996TIP3 H237563 5.078 6.114 0.325 -0.0549 1.0118 -1.8346 26997TIP3 OH237564 3.500 6.357 0.897 0.1781 0.1768 -0.1431 26997TIP3 H137565 3.510 6.437 0.845 -0.5263 0.5601 0.2998 26997TIP3 H237566 3.588 6.341 0.933 0.6779 -0.0917 -1.4198 26998TIP3 OH237567 7.670 0.763 10.465 0.2111 -0.1566 0.1563 26998TIP3 H137568 7.611 0.696 10.500 -3.9114 2.6446 -0.6890 26998TIP3 H237569 7.655 0.762 10.371 -1.2550 2.8149 0.2365 26999TIP3 OH237570 3.366 2.642 11.412 -0.2484 -0.1576 0.3308 26999TIP3 H137571 3.347 2.720 11.464 1.5535 0.2678 0.4193 26999TIP3 H237572 3.347 2.667 11.322 -2.8073 -0.7059 0.6425 27000TIP3 OH237573 1.306 7.592 12.507 0.2135 0.1164 -0.8844 27000TIP3 H137574 1.327 7.682 12.484 -0.8071 -0.0139 -2.4102 27000TIP3 H237575 1.312 7.590 12.603 0.3220 1.7735 -0.8285 27001TIP3 OH237576 2.153 0.928 3.657 -0.0881 0.0987 0.0004 27001TIP3 H137577 2.246 0.949 3.670 -0.0494 -0.3233 0.4357 27001TIP3 H237578 2.151 0.832 3.653 -0.1454 0.1338 -2.8247 27002TIP3 OH237579 1.231 0.632 4.314 0.2566 -0.0467 0.8450 27002TIP3 H137580 1.279 0.689 4.375 -0.1398 0.0089 1.1141 27002TIP3 H237581 1.141 0.633 4.347 0.3646 -1.3254 1.2148 27003TIP3 OH237582 11.176 4.455 3.106 0.7212 0.5723 -0.5173 27003TIP3 H137583 11.240 4.506 3.155 1.8940 -1.4384 0.1359 27003TIP3 H237584 11.211 4.452 3.017 0.3800 1.3064 -0.6843 27004TIP3 OH237585 4.457 9.206 0.517 -0.3367 -0.3804 0.0034 27004TIP3 H137586 4.465 9.190 0.423 2.7774 -2.2073 0.4488 27004TIP3 H237587 4.485 9.297 0.528 -2.3659 0.4147 -0.9287 27005TIP3 OH237588 10.876 8.939 13.200 0.2393 -0.0941 -0.0394 27005TIP3 H137589 10.790 8.896 13.193 -0.6579 1.5903 -0.0519 27005TIP3 H237590 10.867 8.999 13.275 1.2723 0.3850 -0.2767 27006TIP3 OH237591 4.653 5.352 13.492 -0.2855 0.0836 -0.1675 27006TIP3 H137592 4.643 5.438 13.530 1.0787 0.1665 0.0804 27006TIP3 H237593 4.712 5.305 13.552 2.5416 0.4675 -2.4007 27007TIP3 OH237594 1.453 5.272 3.676 0.7212 -0.4196 0.3503 27007TIP3 H137595 1.486 5.359 3.657 -0.5057 0.1350 0.6288 27007TIP3 H237596 1.530 5.221 3.701 1.7361 0.0627 -1.5616 27008TIP3 OH237597 0.268 2.965 10.964 0.3147 0.4299 0.5522 27008TIP3 H137598 0.219 3.037 11.004 2.6407 1.2689 2.1273 27008TIP3 H237599 0.217 2.887 10.986 -0.3534 1.2547 2.1322 27009TIP3 OH237600 3.573 7.039 11.970 0.3190 0.0821 -1.0414 27009TIP3 H137601 3.653 7.091 11.979 1.2387 -1.5858 2.3935 27009TIP3 H237602 3.593 6.975 11.902 2.8631 -1.5809 1.0556 27010TIP3 OH237603 1.536 4.066 11.470 0.2532 0.2558 -0.1284 27010TIP3 H137604 1.456 4.081 11.419 -0.4678 -0.5071 0.7449 27010TIP3 H237605 1.592 4.142 11.450 0.1148 -0.1451 -2.2442 27011TIP3 OH237606 6.371 4.914 4.751 0.2525 -0.5713 -0.5316 27011TIP3 H137607 6.284 4.931 4.787 0.3260 -0.1899 -0.5306 27011TIP3 H237608 6.431 4.944 4.819 0.4053 -2.6335 0.3272 27012TIP3 OH237609 10.684 8.654 1.203 0.2341 -0.1479 0.1991 27012TIP3 H137610 10.682 8.558 1.206 2.2482 -0.2854 -1.0980 27012TIP3 H237611 10.677 8.675 1.110 -2.1875 1.1148 0.5873 27013TIP3 OH237612 10.637 1.570 0.671 -0.4026 -0.3349 0.3929 27013TIP3 H137613 10.563 1.629 0.659 -2.0053 -2.4036 -0.5803 27013TIP3 H237614 10.599 1.482 0.663 1.6899 -1.5586 2.6669 27014TIP3 OH237615 0.886 8.524 11.293 -0.4496 0.0018 0.2906 27014TIP3 H137616 0.935 8.470 11.230 -1.5119 -2.4898 1.4499 27014TIP3 H237617 0.873 8.607 11.248 2.4312 -0.1525 -1.1209 27015TIP3 OH237618 0.883 3.842 11.814 -0.5848 -0.0287 -0.4472 27015TIP3 H137619 0.941 3.899 11.866 0.1769 -0.8517 -0.3700 27015TIP3 H237620 0.937 3.814 11.740 -0.7008 -1.1977 -0.1161 27016TIP3 OH237621 10.402 1.670 0.532 -0.1281 0.3949 -0.1609 27016TIP3 H137622 10.352 1.665 0.614 0.3550 -0.4269 0.0909 27016TIP3 H237623 10.379 1.590 0.485 1.6331 -0.4709 0.3679 27017TIP3 OH237624 2.639 0.237 3.341 -0.2295 0.1853 -0.4760 27017TIP3 H137625 2.689 0.158 3.322 0.6623 0.4574 0.6028 27017TIP3 H237626 2.548 0.213 3.325 0.0416 -1.0241 -0.2880 27018TIP3 OH237627 5.003 1.401 0.048 0.5289 -0.6193 0.1928 27018TIP3 H137628 4.947 1.466 0.006 1.3507 0.8127 1.2000 27018TIP3 H237629 5.092 1.436 0.038 0.9422 -1.3151 1.2026 27019TIP3 OH237630 8.890 10.358 13.079 0.2828 0.3273 0.0301 27019TIP3 H137631 8.824 10.304 13.035 -1.0885 1.5840 0.4854 27019TIP3 H237632 8.873 10.447 13.049 2.2404 0.6034 -0.3698 27020TIP3 OH237633 8.000 1.076 3.962 0.0337 0.3754 -0.0586 27020TIP3 H137634 8.025 1.047 3.875 -0.2489 -1.1965 0.3409 27020TIP3 H237635 7.936 1.146 3.947 1.5439 1.5813 -1.0764 27021TIP3 OH237636 2.626 0.039 2.964 -0.1979 -0.3560 0.4515 27021TIP3 H137637 2.696 0.062 2.903 -0.9958 1.8818 0.3206 27021TIP3 H237638 2.547 0.037 2.912 -0.6857 0.1899 1.1536 27022TIP3 OH237639 7.830 5.004 9.517 0.3188 -0.1612 0.3856 27022TIP3 H137640 7.912 4.965 9.547 -0.6141 -1.7757 0.9113 27022TIP3 H237641 7.830 5.092 9.557 1.0149 -0.7602 1.7748 27023TIP3 OH237642 3.828 9.835 9.687 -0.5354 0.1684 -0.3392 27023TIP3 H137643 3.741 9.801 9.669 -0.2041 0.5629 -3.2467 27023TIP3 H237644 3.880 9.758 9.709 -0.7983 -0.6894 -2.4596 27024TIP3 OH237645 4.238 3.494 2.952 -0.6279 -0.2827 0.1891 27024TIP3 H137646 4.146 3.502 2.977 -1.1286 1.9485 -1.9625 27024TIP3 H237647 4.246 3.404 2.920 -1.8905 -0.6915 0.9534 27025TIP3 OH237648 6.392 1.609 0.764 -0.9018 0.0393 -0.2481 27025TIP3 H137649 6.395 1.575 0.854 0.8799 -0.2167 -0.3756 27025TIP3 H237650 6.475 1.583 0.726 -1.4299 0.5863 -1.8355 27026TIP3 OH237651 0.008 3.479 1.854 0.7234 -0.1149 0.5871 27026TIP3 H137652 -0.066 3.438 1.809 0.7315 1.7405 -1.2589 27026TIP3 H237653 0.076 3.410 1.855 -0.1433 -1.0025 0.0144 27027TIP3 OH237654 1.765 0.051 4.234 0.2680 0.0394 -0.3104 27027TIP3 H137655 1.687 0.076 4.185 0.0402 1.3781 0.6828 27027TIP3 H237656 1.735 -0.015 4.296 0.5006 -1.4554 -1.7338 27028TIP3 OH237657 8.288 9.602 1.622 0.3192 -0.4898 0.5648 27028TIP3 H137658 8.202 9.626 1.587 -0.3116 -0.8082 1.8481 27028TIP3 H237659 8.284 9.627 1.714 1.1724 -1.6121 0.9267 27029TIP3 OH237660 1.913 9.819 2.450 0.3370 -0.0118 -1.0348 27029TIP3 H137661 1.979 9.826 2.519 0.8125 2.4302 -1.6727 27029TIP3 H237662 1.831 9.804 2.497 1.2687 -3.6928 -0.2499 27030TIP3 OH237663 2.507 5.147 2.312 0.0524 -0.4591 0.2153 27030TIP3 H137664 2.514 5.220 2.250 0.7500 0.3452 1.2108 27030TIP3 H237665 2.414 5.145 2.336 0.2343 0.9486 1.1395 27031TIP3 OH237666 0.112 7.516 11.866 0.2413 0.0033 -0.2986 27031TIP3 H137667 0.102 7.443 11.927 -1.7222 -0.6093 -1.2808 27031TIP3 H237668 0.102 7.594 11.921 -1.9567 -0.5393 0.1827 27032TIP3 OH237669 3.818 9.162 1.164 -0.2111 -0.3111 -0.0597 27032TIP3 H137670 3.874 9.100 1.209 0.0160 -0.4733 -0.5532 27032TIP3 H237671 3.859 9.247 1.181 -0.0136 -0.3924 -0.1226 27033TIP3 OH237672 11.484 2.025 9.192 0.2160 0.6954 0.0400 27033TIP3 H137673 11.569 2.059 9.164 -0.5425 3.0625 0.3562 27033TIP3 H237674 11.445 1.988 9.113 0.3850 2.2377 -0.8111 27034TIP3 OH237675 11.411 2.942 0.793 0.0589 -0.1210 -0.0512 27034TIP3 H137676 11.361 2.982 0.722 0.1137 -0.0897 -0.0726 27034TIP3 H237677 11.471 2.882 0.748 0.4769 0.3039 -0.0703 27035TIP3 OH237678 0.710 0.283 11.669 -0.3253 0.1504 -0.7913 27035TIP3 H137679 0.767 0.281 11.746 -1.6355 0.2896 0.2113 27035TIP3 H237680 0.731 0.366 11.627 1.2244 -0.4432 -1.2607 27036TIP3 OH237681 5.190 4.772 11.507 -0.4000 0.4874 -0.7366 27036TIP3 H137682 5.261 4.741 11.450 -0.5794 0.3442 -0.8836 27036TIP3 H237683 5.210 4.865 11.521 0.2331 0.2754 -0.1592 27037TIP3 OH237684 1.284 1.400 1.967 0.4458 -0.1263 -0.7987 27037TIP3 H137685 1.203 1.357 1.992 0.7988 -1.1574 -1.3703 27037TIP3 H237686 1.266 1.494 1.978 -0.8969 -0.3209 -1.1792 27038TIP3 OH237687 10.880 4.763 5.093 -0.0039 0.0927 0.8488 27038TIP3 H137688 10.802 4.708 5.104 0.2279 -0.2825 0.6127 27038TIP3 H237689 10.861 4.815 5.015 0.7019 -1.2435 -0.2606 27039TIP3 OH237690 8.256 0.982 4.061 -0.4445 0.2354 0.5198 27039TIP3 H137691 8.165 1.013 4.064 -0.9856 -1.3090 1.3836 27039TIP3 H237692 8.303 1.040 4.120 -0.9395 0.8748 0.2923 27040TIP3 OH237693 11.368 2.492 8.603 -0.3523 0.0605 0.7831 27040TIP3 H137694 11.350 2.561 8.539 -1.1618 -0.2426 0.6757 27040TIP3 H237695 11.373 2.537 8.687 2.6788 0.7793 0.3515 27041TIP3 OH237696 9.255 2.405 12.936 0.1305 -0.4736 0.0588 27041TIP3 H137697 9.210 2.407 12.852 -1.9291 -1.4371 1.0724 27041TIP3 H237698 9.261 2.311 12.957 -0.5279 -0.2110 1.5388 27042TIP3 OH237699 4.013 0.113 3.093 0.2721 -0.3830 0.3114 27042TIP3 H137700 4.087 0.054 3.080 -1.0455 -2.0747 0.0619 27042TIP3 H237701 3.994 0.146 3.005 -0.2666 -1.2370 0.0962 27043TIP3 OH237702 0.467 7.324 2.275 0.1281 -0.2124 -0.4158 27043TIP3 H137703 0.423 7.284 2.350 -0.7050 -1.0414 -1.3299 27043TIP3 H237704 0.466 7.418 2.294 -2.1091 -0.1919 -0.4293 27044TIP3 OH237705 2.357 7.560 0.159 0.3199 -0.2252 -0.4212 27044TIP3 H137706 2.424 7.498 0.190 0.0825 -0.2077 0.1441 27044TIP3 H237707 2.282 7.505 0.139 -0.1269 -0.0670 0.7400 27045TIP3 OH237708 8.847 4.563 11.272 0.4335 -0.5754 -0.1300 27045TIP3 H137709 8.922 4.563 11.331 3.0451 -2.7314 -3.1129 27045TIP3 H237710 8.794 4.489 11.302 0.3558 -0.1083 0.9595 27046TIP3 OH237711 7.028 4.371 1.561 0.3434 0.5530 -0.7328 27046TIP3 H137712 7.112 4.334 1.586 1.4077 0.7790 -3.5820 27046TIP3 H237713 7.029 4.459 1.598 0.7463 0.0753 0.4162 27047TIP3 OH237714 6.952 0.497 11.208 -0.1482 -0.0171 0.3924 27047TIP3 H137715 6.897 0.474 11.283 1.8305 -3.4376 0.9755 27047TIP3 H237716 7.041 0.497 11.243 1.0823 -3.8135 -2.1282 27048TIP3 OH237717 9.004 5.168 12.759 -0.1998 -0.0161 -0.4379 27048TIP3 H137718 8.953 5.247 12.740 -0.9320 -0.8512 -2.2140 27048TIP3 H237719 9.002 5.118 12.677 1.9591 -0.9479 0.0021 27049TIP3 OH237720 8.115 0.114 13.270 -0.1213 -0.7940 0.0835 27049TIP3 H137721 8.023 0.122 13.295 -0.0327 -0.8197 0.4315 27049TIP3 H237722 8.125 0.023 13.241 0.1895 -1.3343 1.7640 27050TIP3 OH237723 1.419 10.308 4.601 0.1933 0.3593 -0.0555 27050TIP3 H137724 1.364 10.366 4.548 0.4371 -1.0406 -1.9489 27050TIP3 H237725 1.368 10.291 4.680 -0.9765 1.1215 -0.6191 27051TIP3 OH237726 11.044 3.550 2.709 -0.2023 -0.1412 0.1094 27051TIP3 H137727 10.953 3.525 2.729 -0.2637 0.1413 0.1901 27051TIP3 H237728 11.039 3.587 2.621 -0.4872 1.5393 0.7943 27052TIP3 OH237729 9.306 9.114 0.605 -0.5918 0.1534 -0.2472 27052TIP3 H137730 9.293 9.163 0.686 0.3570 1.7865 -1.0418 27052TIP3 H237731 9.218 9.095 0.573 -0.9683 0.8854 0.3498 27053TIP3 OH237732 5.681 0.975 2.072 -0.2804 0.7176 0.1020 27053TIP3 H137733 5.699 0.883 2.092 1.5761 0.6376 -1.6158 27053TIP3 H237734 5.611 0.973 2.008 0.0022 0.4665 -0.2034 27054TIP3 OH237735 5.957 2.449 0.701 0.5687 -0.0214 -0.1853 27054TIP3 H137736 5.920 2.537 0.710 2.5296 1.2402 -3.1294 27054TIP3 H237737 5.996 2.448 0.614 2.9233 -2.9433 0.7390 27055TIP3 OH237738 10.833 3.191 13.050 0.1813 -0.2262 0.0060 27055TIP3 H137739 10.877 3.129 13.107 -0.0315 0.1377 0.5814 27055TIP3 H237740 10.868 3.277 13.076 -0.4349 0.0097 0.0788 27056TIP3 OH237741 6.558 5.865 0.934 0.0643 0.2466 0.7254 27056TIP3 H137742 6.592 5.942 0.980 1.1212 -0.0776 0.4932 27056TIP3 H237743 6.501 5.823 0.998 0.4846 0.5232 1.2897 27057TIP3 OH237744 9.244 1.065 11.404 0.0201 -0.3853 -0.0064 27057TIP3 H137745 9.289 0.982 11.389 1.5262 0.6260 -1.4566 27057TIP3 H237746 9.196 1.081 11.323 -0.3654 0.0967 0.3118 27058TIP3 OH237747 1.196 9.155 0.502 0.3777 0.5678 -0.5488 27058TIP3 H137748 1.145 9.108 0.437 -0.9419 -1.4505 1.7543 27058TIP3 H237749 1.287 9.138 0.478 -0.0231 -2.9760 -0.1336 27059TIP3 OH237750 2.521 3.664 0.629 0.0051 -0.2558 -0.6256 27059TIP3 H137751 2.502 3.753 0.658 0.6865 0.4504 -2.2406 27059TIP3 H237752 2.566 3.675 0.546 0.0170 -2.1296 -0.9056 27060TIP3 OH237753 1.386 10.616 4.210 -0.3607 -0.1876 -0.4589 27060TIP3 H137754 1.310 10.559 4.226 -0.5043 0.1359 0.0232 27060TIP3 H237755 1.451 10.589 4.275 -0.2484 -0.1295 -0.5469 27061TIP3 OH237756 0.594 9.386 0.760 -0.4536 -0.1675 0.0134 27061TIP3 H137757 0.670 9.412 0.813 0.0374 -2.3957 0.5200 27061TIP3 H237758 0.522 9.381 0.823 -0.5264 -0.0933 -0.0647 27062TIP3 OH237759 4.912 1.345 4.117 -0.7248 0.0918 -0.3248 27062TIP3 H137760 4.864 1.265 4.136 0.4249 -0.9657 -1.6361 27062TIP3 H237761 4.885 1.367 4.027 1.1345 -0.5085 -1.0771 27063TIP3 OH237762 6.809 6.850 3.428 -0.2330 0.5182 0.4036 27063TIP3 H137763 6.786 6.913 3.495 1.8418 -0.1598 1.8614 27063TIP3 H237764 6.879 6.798 3.467 -1.6060 -2.4992 -0.8217 27064TIP3 OH237765 0.086 5.107 0.021 -0.1297 0.7449 0.3402 27064TIP3 H137766 0.138 5.046 0.072 1.8682 -0.4406 -2.8174 27064TIP3 H237767 0.014 5.054 -0.014 0.9219 0.3881 -1.4122 27065TIP3 OH237768 10.206 3.271 0.227 0.0555 0.4689 -0.5393 27065TIP3 H137769 10.198 3.351 0.175 0.4548 0.5781 -0.4359 27065TIP3 H237770 10.171 3.203 0.170 1.1681 0.4665 -1.2701 27066TIP3 OH237771 4.435 1.105 1.100 0.5463 -0.8937 -0.2304 27066TIP3 H137772 4.480 1.186 1.075 -0.1292 -0.7211 -0.9332 27066TIP3 H237773 4.344 1.132 1.114 -0.5640 -2.0529 -4.0216 27067TIP3 OH237774 9.950 7.632 0.543 -0.4489 0.4504 0.2373 27067TIP3 H137775 9.882 7.699 0.538 -0.5834 0.2576 -1.8119 27067TIP3 H237776 10.028 7.677 0.573 -1.2501 0.8680 1.7593 27068TIP3 OH237777 8.136 7.460 1.888 0.3703 0.1839 -0.0238 27068TIP3 H137778 8.070 7.504 1.834 0.1752 3.7387 2.7094 27068TIP3 H237779 8.086 7.426 1.962 0.6516 -4.4172 -1.6518 27069TIP3 OH237780 5.468 6.566 2.284 -0.4992 -0.5077 0.1332 27069TIP3 H137781 5.389 6.605 2.321 0.0130 0.7211 -0.0061 27069TIP3 H237782 5.539 6.604 2.335 0.2880 1.8538 -2.4948 27070TIP3 OH237783 1.607 0.371 2.867 0.1099 -0.0212 0.0686 27070TIP3 H137784 1.551 0.313 2.815 -0.3338 0.6510 -0.2174 27070TIP3 H237785 1.549 0.440 2.898 0.2078 -0.7923 2.0993 27071TIP3 OH237786 8.120 7.927 2.525 -0.4846 0.3516 -0.3770 27071TIP3 H137787 8.103 8.015 2.559 1.4809 0.6144 0.0646 27071TIP3 H237788 8.216 7.922 2.518 -0.6438 -0.7300 -3.1583 27072TIP3 OH237789 3.748 10.523 2.896 0.4453 0.3847 -0.3127 27072TIP3 H137790 3.809 10.486 2.831 -0.7325 1.0688 -1.8799 27072TIP3 H237791 3.778 10.613 2.908 0.1535 0.5151 -0.5613 27073TIP3 OH237792 2.676 10.263 4.555 0.4170 0.6576 -0.0423 27073TIP3 H137793 2.660 10.213 4.474 1.3724 0.2124 0.0347 27073TIP3 H237794 2.717 10.200 4.614 0.3079 1.1597 0.5736 27074TIP3 OH237795 0.040 11.449 2.672 0.3306 0.2665 -0.4924 27074TIP3 H137796 -0.008 11.379 2.626 1.1341 -0.8527 0.3090 27074TIP3 H237797 0.128 11.447 2.633 0.9868 -0.6143 0.9514 27075TIP3 OH237798 9.349 1.198 9.019 -0.0204 0.8953 -1.1541 27075TIP3 H137799 9.375 1.120 8.970 -0.0283 -1.4158 2.1607 27075TIP3 H237800 9.431 1.238 9.047 0.0121 0.3256 -0.4026 27076TIP3 OH237801 11.402 3.353 3.752 0.3343 0.0906 0.7772 27076TIP3 H137802 11.344 3.387 3.684 2.6258 -0.5056 -1.6447 27076TIP3 H237803 11.392 3.258 3.746 1.0718 0.0117 0.7854 27077TIP3 OH237804 11.444 11.518 11.133 0.0735 0.1328 0.1309 27077TIP3 H137805 11.514 11.566 11.089 -1.1045 1.3907 -0.4533 27077TIP3 H237806 11.486 11.438 11.166 2.0368 1.3959 0.8605 27078TIP3 OH237807 2.646 1.450 13.516 0.1043 -0.3347 -0.8305 27078TIP3 H137808 2.706 1.408 13.578 -0.8312 1.3661 1.3597 27078TIP3 H237809 2.564 1.403 13.525 -0.3862 0.6742 0.1832 27079TIP3 OH237810 0.319 4.306 3.148 0.1291 -0.5605 0.0835 27079TIP3 H137811 0.354 4.390 3.119 0.3262 -1.1060 -1.3062 27079TIP3 H237812 0.233 4.300 3.106 -0.2733 -0.6755 0.8902 27080TIP3 OH237813 3.325 2.229 12.094 0.2818 -0.3552 0.1211 27080TIP3 H137814 3.350 2.253 12.005 -1.1213 -1.4745 -0.6252 27080TIP3 H237815 3.348 2.136 12.101 2.6392 0.2549 1.8190 27081TIP3 OH237816 0.476 9.036 12.271 -0.2958 -0.3784 0.5052 27081TIP3 H137817 0.448 9.043 12.180 -0.2625 1.2684 0.5869 27081TIP3 H237818 0.510 8.947 12.279 -3.9661 -2.0174 -0.0203 27082TIP3 OH237819 1.030 5.253 11.353 -0.6389 0.3094 0.1457 27082TIP3 H137820 1.041 5.233 11.260 -0.2536 2.1170 -0.2458 27082TIP3 H237821 0.945 5.298 11.358 0.0665 1.6667 0.3785 27083TIP3 OH237822 0.669 2.340 5.122 0.1366 0.3765 0.4160 27083TIP3 H137823 0.597 2.382 5.170 0.5956 -0.6414 2.0740 27083TIP3 H237824 0.745 2.396 5.140 0.2939 0.0349 0.8216 27084TIP3 OH237825 1.621 11.444 2.762 0.1302 0.1939 0.6425 27084TIP3 H137826 1.556 11.421 2.828 -1.5029 -2.0122 -1.5705 27084TIP3 H237827 1.672 11.364 2.750 1.8313 1.2244 0.7091 27085TIP3 OH237828 9.438 0.953 11.835 0.0863 0.1990 0.0052 27085TIP3 H137829 9.451 0.970 11.742 2.8901 2.7798 0.7046 27085TIP3 H237830 9.522 0.919 11.866 -0.4716 0.2895 1.7809 27086TIP3 OH237831 2.404 3.775 4.146 -0.2992 0.0044 -0.3396 27086TIP3 H137832 2.404 3.704 4.082 -0.5920 0.6756 -1.1005 27086TIP3 H237833 2.316 3.773 4.184 0.1005 -0.8603 0.5980 27087TIP3 OH237834 0.166 3.259 0.275 -0.9779 -0.3843 -1.0210 27087TIP3 H137835 0.202 3.188 0.327 -1.4690 -0.3139 -0.5766 27087TIP3 H237836 0.236 3.282 0.213 -0.0193 0.1541 0.2042 27088TIP3 OH237837 3.639 2.512 1.595 0.6281 0.4685 0.0761 27088TIP3 H137838 3.553 2.523 1.636 -0.8893 0.1837 -2.7443 27088TIP3 H237839 3.659 2.419 1.606 -1.3315 -0.3825 -2.3594 27089TIP3 OH237840 1.707 9.462 3.320 0.0530 -0.0034 0.7463 27089TIP3 H137841 1.616 9.454 3.290 -0.2461 -0.3189 1.7070 27089TIP3 H237842 1.758 9.415 3.254 -0.5379 -0.2737 0.4740 27090TIP3 OH237843 3.117 7.225 0.228 0.2630 0.1707 -0.6376 27090TIP3 H137844 3.168 7.274 0.163 -1.3386 2.4231 -0.3096 27090TIP3 H237845 3.181 7.166 0.269 1.9570 0.8587 -2.1444 27091TIP3 OH237846 10.380 2.023 11.704 -0.5246 0.0130 0.2231 27091TIP3 H137847 10.447 2.001 11.768 0.0775 -0.9330 -0.7055 27091TIP3 H237848 10.364 1.941 11.656 0.5570 1.1240 -2.2276 27092TIP3 OH237849 0.877 0.881 4.302 0.0539 -0.1073 0.0107 27092TIP3 H137850 0.931 0.894 4.224 1.0409 -1.2532 0.4615 27092TIP3 H237851 0.939 0.854 4.369 -0.9234 -0.1684 0.9143 27093TIP3 OH237852 8.509 0.540 1.109 0.3105 -0.4966 0.1402 27093TIP3 H137853 8.433 0.599 1.109 -0.1908 -1.0980 -1.1332 27093TIP3 H237854 8.572 0.583 1.050 1.0383 0.0783 1.3144 27094TIP3 OH237855 8.638 4.754 3.895 -0.2406 -0.6575 -0.2033 27094TIP3 H137856 8.568 4.813 3.868 -0.5901 -1.2644 -0.6580 27094TIP3 H237857 8.666 4.712 3.813 1.0129 -0.0535 -0.1193 27095TIP3 OH237858 8.815 5.364 12.674 0.2137 0.3243 0.3183 27095TIP3 H137859 8.850 5.431 12.615 2.8368 0.6888 2.1124 27095TIP3 H237860 8.743 5.407 12.720 -1.1125 0.3877 -1.7109 27096TIP3 OH237861 6.324 4.476 2.919 1.2578 0.2459 0.3624 27096TIP3 H137862 6.354 4.530 2.845 0.4292 1.5207 0.9310 27096TIP3 H237863 6.300 4.539 2.986 -0.7861 -0.7971 0.6700 27097TIP3 OH237864 3.385 4.706 4.297 0.5342 -0.1244 0.1517 27097TIP3 H137865 3.294 4.686 4.317 0.9200 -0.1430 2.1104 27097TIP3 H237866 3.398 4.673 4.207 -1.3415 -0.1661 -0.1423 27098TIP3 OH237867 2.139 3.806 4.200 0.8200 -0.2003 0.2390 27098TIP3 H137868 2.077 3.817 4.128 1.2054 0.3154 -0.0252 27098TIP3 H237869 2.088 3.767 4.270 0.3228 -0.2684 -0.1515 27099TIP3 OH237870 3.026 2.599 12.418 0.1521 -0.4058 0.0912 27099TIP3 H137871 3.107 2.548 12.416 -0.3667 -1.2724 0.5837 27099TIP3 H237872 2.999 2.605 12.327 0.0284 -1.3261 0.0651 27100TIP3 OH237873 7.255 9.737 12.222 -0.3785 -0.3840 0.1146 27100TIP3 H137874 7.303 9.802 12.274 -2.5648 2.4287 -1.1103 27100TIP3 H237875 7.177 9.717 12.275 0.5864 -2.7161 0.8021 27101TIP3 OH237876 0.924 7.785 12.024 -0.2495 0.4022 -0.4866 27101TIP3 H137877 0.863 7.714 12.042 -0.8413 1.2565 1.1072 27101TIP3 H237878 0.929 7.789 11.928 -0.7821 -1.2560 -0.6191 27102TIP3 OH237879 6.791 1.147 12.768 0.0032 -0.4537 -0.2507 27102TIP3 H137880 6.757 1.060 12.790 -1.1125 -0.5513 -2.1133 27102TIP3 H237881 6.770 1.158 12.675 -0.3230 2.0114 0.0495 27103TIP3 OH237882 1.211 2.643 2.387 -0.9899 0.7772 -0.3203 27103TIP3 H137883 1.210 2.548 2.379 -2.4962 0.8563 -1.5904 27103TIP3 H237884 1.222 2.674 2.297 -1.1917 1.8162 0.0030 27104TIP3 OH237885 5.050 0.578 2.092 -0.1826 0.4506 0.0858 27104TIP3 H137886 5.081 0.497 2.052 0.1166 0.2176 0.7766 27104TIP3 H237887 5.036 0.637 2.018 1.1417 0.2992 -0.3079 27105TIP3 OH237888 5.863 4.166 12.836 -0.0047 -0.1009 0.1234 27105TIP3 H137889 5.772 4.172 12.808 -0.7703 -0.7416 2.2249 27105TIP3 H237890 5.906 4.241 12.796 -1.8436 1.1554 0.3966 27106TIP3 OH237891 10.165 5.986 2.256 0.0340 0.1473 0.2826 27106TIP3 H137892 10.132 6.038 2.329 2.4873 -0.1897 1.7356 27106TIP3 H237893 10.191 5.903 2.296 -1.5968 -1.3588 -1.5954 27107TIP3 OH237894 3.355 7.640 0.021 -0.6125 -0.0546 0.0858 27107TIP3 H137895 3.330 7.732 0.013 -0.1017 0.0263 -0.6163 27107TIP3 H237896 3.450 7.640 0.014 -0.4301 -0.4456 1.9521 27108TIP3 OH237897 7.338 1.654 8.661 0.4012 0.2018 -0.0304 27108TIP3 H137898 7.400 1.702 8.716 -1.0175 2.0196 0.1039 27108TIP3 H237899 7.285 1.723 8.620 0.1866 -1.1800 -2.2137 27109TIP3 OH237900 5.060 7.106 4.410 0.2068 0.2587 -0.3318 27109TIP3 H137901 5.095 7.194 4.397 0.8177 -0.0318 -0.6609 27109TIP3 H237902 5.137 7.051 4.424 -0.0696 -0.4792 -1.5688 27110TIP3 OH237903 8.810 6.005 3.919 0.3203 -0.0872 0.3028 27110TIP3 H137904 8.758 5.976 3.844 0.6183 0.0051 0.0546 27110TIP3 H237905 8.847 6.089 3.891 1.3186 -0.5630 0.1191 27111TIP3 OH237906 3.844 2.564 0.714 0.4912 -0.1541 -0.2772 27111TIP3 H137907 3.821 2.484 0.762 1.1501 -0.1545 0.0507 27111TIP3 H237908 3.777 2.572 0.647 0.0370 -0.6195 0.1161 27112TIP3 OH237909 5.044 5.076 3.124 0.2602 0.0764 -0.0624 27112TIP3 H137910 5.059 5.029 3.206 -1.0420 -0.6486 -0.2135 27112TIP3 H237911 5.129 5.115 3.103 1.2015 -1.5964 0.4551 27113TIP3 OH237912 7.647 9.085 12.609 0.3267 -0.5396 0.7596 27113TIP3 H137913 7.613 9.152 12.667 1.2421 -0.0727 0.7665 27113TIP3 H237914 7.737 9.071 12.638 0.8690 -0.1482 -0.6528 27114TIP3 OH237915 0.684 6.105 1.727 -0.7418 0.4864 0.0374 27114TIP3 H137916 0.752 6.159 1.687 0.0273 -1.4028 -1.3542 27114TIP3 H237917 0.714 6.090 1.817 -1.0167 2.3505 0.4859 27115TIP3 OH237918 7.615 5.365 3.620 -0.3288 -0.3565 0.3356 27115TIP3 H137919 7.535 5.329 3.658 -1.0379 0.1945 -0.5751 27115TIP3 H237920 7.620 5.324 3.533 1.3573 -1.7393 1.0429 27116TIP3 OH237921 0.383 9.408 0.441 -0.5470 -0.1689 0.2169 27116TIP3 H137922 0.297 9.404 0.482 -0.7951 0.2755 -0.2518 27116TIP3 H237923 0.426 9.326 0.467 -1.1954 -0.4972 0.2611 27117TIP3 OH237924 3.474 11.053 4.071 0.0161 -0.3013 0.1466 27117TIP3 H137925 3.481 11.018 3.982 -0.6825 0.7623 -0.3525 27117TIP3 H237926 3.468 11.148 4.058 -2.0460 -0.2361 1.2041 27118TIP3 OH237927 2.586 4.051 13.180 -0.6809 -0.3466 -0.2503 27118TIP3 H137928 2.622 4.076 13.265 -1.2942 0.0192 -0.0891 27118TIP3 H237929 2.563 4.134 13.138 -0.7667 -0.5435 -0.6014 27119TIP3 OH237930 11.209 4.018 9.853 0.2621 -0.0940 0.2744 27119TIP3 H137931 11.120 4.053 9.846 0.1323 -0.5897 -0.8418 27119TIP3 H237932 11.256 4.059 9.780 1.6071 1.9640 2.2035 27120TIP3 OH237933 5.261 6.222 10.748 0.4582 0.1782 -0.1957 27120TIP3 H137934 5.273 6.273 10.828 0.4707 -0.2549 0.0770 27120TIP3 H237935 5.188 6.266 10.703 -0.4366 -0.3565 0.6827 27121TIP3 OH237936 11.210 4.275 0.108 -0.0578 -0.0171 0.0797 27121TIP3 H137937 11.287 4.222 0.130 -0.4979 -0.5849 0.2599 27121TIP3 H237938 11.226 4.359 0.151 0.9322 0.2237 -0.7127 27122TIP3 OH237939 1.189 0.371 3.813 -0.0098 -0.6329 -0.3377 27122TIP3 H137940 1.166 0.337 3.900 -1.1530 -0.1635 -0.4502 27122TIP3 H237941 1.270 0.420 3.827 0.0655 -0.9509 0.3703 27123TIP3 OH237942 4.999 0.995 12.475 0.2165 0.5551 0.4722 27123TIP3 H137943 5.006 1.052 12.399 -1.1936 2.2515 1.5287 27123TIP3 H237944 5.088 0.965 12.492 0.7679 1.3365 -0.9462 27124TIP3 OH237945 1.105 2.483 13.432 0.5684 0.0826 -0.2096 27124TIP3 H137946 1.115 2.578 13.433 -1.0264 0.2961 -0.9831 27124TIP3 H237947 1.128 2.457 13.343 1.8474 -0.3964 0.2346 27125TIP3 OH237948 9.244 10.335 12.019 0.2817 -0.3713 -0.6810 27125TIP3 H137949 9.294 10.365 12.096 0.8343 2.4847 -2.0120 27125TIP3 H237950 9.310 10.303 11.958 0.1962 0.3326 -1.1604 27126TIP3 OH237951 1.285 5.438 1.538 -0.3310 0.5501 -0.4375 27126TIP3 H137952 1.335 5.444 1.620 -1.1182 -1.8632 0.3089 27126TIP3 H237953 1.352 5.440 1.469 0.7795 -1.5181 0.4805 27127TIP3 OH237954 9.872 1.253 4.271 -0.5447 0.2341 -0.1340 27127TIP3 H137955 9.778 1.237 4.277 -0.4708 -0.1570 -0.0026 27127TIP3 H237956 9.902 1.197 4.200 -0.0312 -1.4186 1.3242 27128TIP3 OH237957 2.664 7.711 11.961 0.1037 0.3338 0.2652 27128TIP3 H137958 2.645 7.624 11.926 -2.0951 0.6052 0.6666 27128TIP3 H237959 2.733 7.745 11.903 2.2863 -2.2499 1.1076 27129TIP3 OH237960 7.319 0.242 0.457 -0.8315 0.5441 -0.3305 27129TIP3 H137961 7.250 0.218 0.396 -2.3297 0.7101 1.2102 27129TIP3 H237962 7.278 0.306 0.516 0.6607 0.7203 0.5925 27130TIP3 OH237963 1.938 10.119 0.874 0.3271 -0.3482 -0.4337 27130TIP3 H137964 2.026 10.141 0.844 0.0111 -0.8639 -1.7651 27130TIP3 H237965 1.880 10.152 0.806 -0.5961 0.7002 0.8027 27131TIP3 OH237966 2.488 1.413 9.942 0.4049 -0.3275 -0.4113 27131TIP3 H137967 2.523 1.350 10.005 0.2275 -0.9518 -0.9320 27131TIP3 H237968 2.411 1.369 9.906 -1.1026 1.0996 0.8999 27132TIP3 OH237969 7.876 8.652 13.179 -0.3038 0.0679 -0.2298 27132TIP3 H137970 7.971 8.653 13.163 -0.4815 0.2261 -1.3951 27132TIP3 H237971 7.866 8.684 13.268 0.7185 0.4023 -0.2214 27133TIP3 OH237972 6.875 8.447 0.644 0.3355 0.3863 -0.5270 27133TIP3 H137973 6.889 8.540 0.660 0.4239 0.2175 0.4413 27133TIP3 H237974 6.846 8.442 0.552 1.8928 1.2034 -1.0928 27134TIP3 OH237975 4.897 10.299 13.391 0.0526 0.3042 -0.2426 27134TIP3 H137976 4.881 10.382 13.346 0.3863 0.4173 -0.1572 27134TIP3 H237977 4.988 10.305 13.421 0.1748 -0.2221 -0.5051 27135TIP3 OH237978 10.940 8.670 10.094 -0.4796 0.1300 -0.3365 27135TIP3 H137979 10.926 8.594 10.151 -0.9517 1.8839 2.0462 27135TIP3 H237980 11.008 8.721 10.139 -0.7294 1.5040 -1.4627 27136TIP3 OH237981 0.440 2.766 2.036 -0.5677 0.6024 -0.1427 27136TIP3 H137982 0.389 2.797 1.962 0.7630 1.2276 -0.8375 27136TIP3 H237983 0.383 2.777 2.111 -2.3883 -1.0983 -1.1677 27137TIP3 OH237984 5.537 7.517 0.481 0.0515 -0.2972 0.8758 27137TIP3 H137985 5.612 7.477 0.526 0.0560 -0.5756 0.6189 27137TIP3 H237986 5.476 7.538 0.552 -0.5803 -2.0649 0.9049 27138TIP3 OH237987 6.975 2.749 12.196 0.1783 -0.3248 0.1259 27138TIP3 H137988 7.015 2.788 12.118 -0.9798 -0.7648 -0.7304 27138TIP3 H237989 7.048 2.724 12.251 1.0434 -0.2014 -0.9303 27139TIP3 OH237990 10.662 2.569 2.357 -0.1957 -0.1015 0.3005 27139TIP3 H137991 10.614 2.567 2.274 -0.0288 -0.2538 0.2067 27139TIP3 H237992 10.736 2.510 2.343 0.2112 0.3889 0.3243 27140TIP3 OH237993 4.012 4.110 2.286 0.5455 -0.1870 0.4467 27140TIP3 H137994 4.076 4.150 2.228 1.9515 -1.5735 0.9457 27140TIP3 H237995 4.049 4.024 2.306 -0.7360 -0.4285 1.9968 27141TIP3 OH237996 8.438 5.206 9.521 -0.4114 -0.1232 -0.3489 27141TIP3 H137997 8.357 5.234 9.478 0.5053 1.6168 -1.0813 27141TIP3 H237998 8.423 5.115 9.545 -1.7005 -0.5959 -2.6436 27142TIP3 OH237999 10.485 2.861 4.648 -0.3767 0.2681 -0.0849 27142TIP3 H138000 10.467 2.776 4.608 -1.6093 0.4549 0.0501 27142TIP3 H238001 10.467 2.849 4.741 3.1357 -0.3547 0.6880 27143TIP3 OH238002 1.368 5.065 2.770 -0.3652 -0.3610 -0.1609 27143TIP3 H138003 1.404 5.028 2.851 0.5021 0.2668 -0.2423 27143TIP3 H238004 1.359 4.989 2.712 0.8176 -0.5546 -0.1209 27144TIP3 OH238005 6.849 4.227 12.811 -0.1834 -0.1627 -0.2678 27144TIP3 H138006 6.836 4.228 12.716 -1.0051 -0.1074 -0.1599 27144TIP3 H238007 6.943 4.214 12.822 0.3275 2.2978 -1.1142 27145TIP3 OH238008 11.340 5.390 1.944 0.1246 0.5557 0.1164 27145TIP3 H138009 11.294 5.407 2.027 2.9605 1.7710 1.5589 27145TIP3 H238010 11.269 5.379 1.880 -2.1782 0.5501 2.4710 27146TIP3 OH238011 4.838 5.497 3.470 -0.6175 -0.2452 -0.7641 27146TIP3 H138012 4.760 5.480 3.524 -0.5362 1.0887 -0.1961 27146TIP3 H238013 4.874 5.410 3.453 -1.2906 -0.7764 0.3907 27147TIP3 OH238014 0.409 10.599 4.572 0.4653 -0.1584 -0.3363 27147TIP3 H138015 0.332 10.615 4.626 0.3881 0.0910 -0.5163 27147TIP3 H238016 0.484 10.622 4.627 0.4125 -0.4924 -0.1297 27148TIP3 OH238017 8.362 11.626 4.143 -0.7828 0.3518 0.3094 27148TIP3 H138018 8.408 11.625 4.060 -0.4596 1.0143 0.4787 27148TIP3 H238019 8.345 11.533 4.162 0.8092 0.0639 0.4396 27149TIP3 OH238020 8.728 6.229 2.624 0.2975 0.1663 -0.1637 27149TIP3 H138021 8.753 6.243 2.716 1.0872 -0.6915 -0.2249 27149TIP3 H238022 8.668 6.155 2.627 -1.5060 1.5795 -0.1270 27150TIP3 OH238023 2.702 0.410 10.295 0.1997 -0.2865 -0.0397 27150TIP3 H138024 2.657 0.330 10.270 -0.0673 -0.4912 1.0435 27150TIP3 H238025 2.730 0.395 10.386 -1.2224 1.4009 0.7489 27151TIP3 OH238026 11.539 0.579 9.468 0.3068 -0.0616 -0.0729 27151TIP3 H138027 11.563 0.541 9.552 1.6309 -0.8086 -0.7421 27151TIP3 H238028 11.501 0.507 9.418 1.6882 -0.2499 -0.9121 27152TIP3 OH238029 4.111 9.318 0.790 -0.1036 0.2999 -0.1830 27152TIP3 H138030 4.134 9.328 0.697 1.5215 0.2163 0.1896 27152TIP3 H238031 4.131 9.227 0.810 -0.2005 0.3895 0.3167 27153TIP3 OH238032 8.836 3.415 13.002 0.0513 0.3330 0.4954 27153TIP3 H138033 8.835 3.511 13.007 -1.1956 0.3336 0.6012 27153TIP3 H238034 8.897 3.388 13.071 1.5836 1.0655 -0.5106 27154TIP3 OH238035 11.611 5.408 0.395 0.7713 0.1570 0.6343 27154TIP3 H138036 11.571 5.494 0.408 -2.1103 -0.8752 -0.6162 27154TIP3 H238037 11.574 5.377 0.312 2.7627 -1.7727 0.3794 27155TIP3 OH238038 4.397 3.716 0.521 -0.0328 0.6385 0.7195 27155TIP3 H138039 4.444 3.754 0.595 0.3106 1.2330 0.2117 27155TIP3 H238040 4.344 3.788 0.486 0.5874 0.6610 -0.2253 27156TIP3 OH238041 7.154 3.157 0.212 0.1560 -0.1212 0.4613 27156TIP3 H138042 7.081 3.203 0.253 -0.8007 -1.1022 -0.0838 27156TIP3 H238043 7.226 3.219 0.214 -0.1699 0.2455 2.6269 27157TIP3 OH238044 11.205 1.142 13.488 0.3413 0.2331 -0.3949 27157TIP3 H138045 11.214 1.213 13.423 1.3669 0.5335 0.0492 27157TIP3 H238046 11.235 1.064 13.442 1.5556 0.5343 -0.1533 27158TIP3 OH238047 10.693 0.591 3.204 -0.0885 0.4221 0.1702 27158TIP3 H138048 10.743 0.657 3.158 1.4899 -1.0633 -0.3699 27158TIP3 H238049 10.605 0.596 3.166 0.2988 1.4307 -0.6401 27159TIP3 OH238050 11.599 3.691 1.206 0.4151 0.6712 0.0338 27159TIP3 H138051 11.668 3.724 1.264 1.4602 -1.6367 0.1949 27159TIP3 H238052 11.518 3.699 1.258 0.6020 2.6833 0.1225 27160TIP3 OH238053 2.549 0.414 10.821 -0.3144 -0.1487 0.5505 27160TIP3 H138054 2.574 0.463 10.743 1.4946 0.7901 1.6665 27160TIP3 H238055 2.517 0.481 10.882 -0.7828 -0.7564 0.9858 27161TIP3 OH238056 10.385 2.704 5.249 0.6663 -0.6124 0.5230 27161TIP3 H138057 10.340 2.620 5.245 -0.5278 -0.0068 0.5720 27161TIP3 H238058 10.423 2.707 5.337 -1.5285 -0.0352 1.5082 27162TIP3 OH238059 2.882 6.172 4.326 -0.3215 -0.1144 0.3013 27162TIP3 H138060 2.843 6.104 4.271 -0.6656 0.7649 -0.5705 27162TIP3 H238061 2.928 6.123 4.394 0.9516 -1.2917 -1.2995 27163TIP3 OH238062 2.669 0.212 9.624 -0.4847 0.0904 -0.5394 27163TIP3 H138063 2.711 0.135 9.662 0.0472 -0.2944 -1.8714 27163TIP3 H238064 2.729 0.284 9.642 -0.8548 0.1672 0.4663 27164TIP3 OH238065 3.621 10.593 -0.003 -0.1893 0.5552 -0.6981 27164TIP3 H138066 3.559 10.661 0.024 -0.4955 0.0351 -0.0416 27164TIP3 H238067 3.685 10.590 0.068 -0.0755 0.2873 -0.8128 27165TIP3 OH238068 2.421 5.392 9.671 -0.2962 0.3240 -0.0857 27165TIP3 H138069 2.341 5.368 9.623 1.3511 0.2557 -3.0699 27165TIP3 H238070 2.479 5.316 9.660 0.2448 0.3839 1.9852 27166TIP3 OH238071 1.185 6.467 12.303 0.3549 0.5274 0.1495 27166TIP3 H138072 1.109 6.449 12.247 1.2177 -1.5044 -0.4598 27166TIP3 H238073 1.169 6.417 12.383 1.3157 -0.4840 -0.2577 27167TIP3 OH238074 3.667 11.462 9.290 1.0566 -0.2622 -0.4477 27167TIP3 H138075 3.735 11.487 9.228 0.4502 0.3138 -0.8943 27167TIP3 H238076 3.654 11.540 9.345 1.1192 -0.5420 -0.0264 27168TIP3 OH238077 10.682 6.373 12.868 -0.5378 -0.2381 0.0389 27168TIP3 H138078 10.640 6.301 12.822 -0.7073 -0.1919 0.1188 27168TIP3 H238079 10.751 6.403 12.809 -0.7461 -0.1842 -0.1782 27169TIP3 OH238080 7.775 5.448 10.736 0.4213 0.2739 0.5393 27169TIP3 H138081 7.757 5.483 10.823 0.8509 -2.6740 1.9541 27169TIP3 H238082 7.869 5.459 10.724 0.4479 0.2198 0.6939 27170TIP3 OH238083 6.200 10.212 1.646 -0.0945 -0.5444 0.1707 27170TIP3 H138084 6.127 10.163 1.608 -0.3603 0.3521 -0.5078 27170TIP3 H238085 6.248 10.245 1.570 -2.0189 3.4270 0.4411 27171TIP3 OH238086 3.237 9.089 3.187 0.6082 -0.6442 0.1136 27171TIP3 H138087 3.229 9.152 3.115 0.6285 -0.7818 -0.0085 27171TIP3 H238088 3.162 9.030 3.175 -0.5696 0.5228 1.3672 27172TIP3 OH238089 0.049 6.651 2.721 0.2156 -0.1633 -0.0873 27172TIP3 H138090 0.068 6.633 2.629 -2.4846 0.0918 -0.7804 27172TIP3 H238091 0.111 6.596 2.769 2.6948 0.7524 -1.9567 27173TIP3 OH238092 7.873 8.491 1.232 0.3524 -0.4794 -0.2788 27173TIP3 H138093 7.855 8.480 1.139 -0.3613 -0.7344 -0.1219 27173TIP3 H238094 7.968 8.501 1.238 0.3823 -0.2767 -1.0477 27174TIP3 OH238095 3.355 9.630 4.017 -0.4209 -0.1202 -0.2209 27174TIP3 H138096 3.279 9.620 4.074 -1.0061 0.5074 -0.8701 27174TIP3 H238097 3.319 9.638 3.929 0.2843 1.6548 -0.3928 27175TIP3 OH238098 3.636 2.734 3.291 0.5912 0.1358 -0.5427 27175TIP3 H138099 3.609 2.752 3.382 -1.9215 1.0655 -1.3831 27175TIP3 H238100 3.727 2.764 3.287 1.0747 -0.7578 1.8625 27176TIP3 OH238101 7.645 3.885 12.406 -0.9623 -0.3771 -0.2688 27176TIP3 H138102 7.588 3.824 12.360 -0.9788 -0.2258 -0.4505 27176TIP3 H238103 7.708 3.829 12.453 0.8624 -0.5499 -2.7218 27177TIP3 OH238104 5.399 5.065 4.980 0.0162 0.0315 -0.4348 27177TIP3 H138105 5.342 5.142 4.969 -0.3363 -0.1774 -0.0820 27177TIP3 H238106 5.471 5.097 5.035 -1.4775 -0.5351 1.9876 27178TIP3 OH238107 2.298 5.904 2.661 -0.5000 -0.2552 -0.0243 27178TIP3 H138108 2.270 5.936 2.575 -2.0167 0.6293 0.7544 27178TIP3 H238109 2.231 5.841 2.687 0.6117 -1.4591 -0.0100 27179TIP3 OH238110 2.723 3.680 2.762 -0.6654 0.1495 0.3728 27179TIP3 H138111 2.724 3.630 2.843 1.1278 0.2395 0.4280 27179TIP3 H238112 2.813 3.679 2.731 -1.1590 0.8137 -1.1978 27180TIP3 OH238113 8.809 5.054 0.515 -0.5410 0.0116 0.6176 27180TIP3 H138114 8.862 5.132 0.533 -0.0301 -0.8266 3.1767 27180TIP3 H238115 8.724 5.073 0.553 -0.2635 -0.8100 1.7092 27181TIP3 OH238116 3.987 1.189 5.351 -0.1329 0.1770 0.2598 27181TIP3 H138117 4.072 1.207 5.311 -0.6672 -0.8768 -1.4523 27181TIP3 H238118 3.990 1.096 5.372 -1.1586 -0.0578 -0.5890 27182TIP3 OH238119 10.160 11.432 13.354 0.1036 0.0386 0.4260 27182TIP3 H138120 10.183 11.393 13.438 4.0967 -1.5258 -1.1663 27182TIP3 H238121 10.166 11.526 13.369 0.5740 -0.2044 1.9119 27183TIP3 OH238122 1.310 4.704 3.042 -0.0880 -0.3327 -0.3068 27183TIP3 H138123 1.274 4.622 3.008 -0.7877 -0.4057 0.5605 27183TIP3 H238124 1.249 4.772 3.012 -1.0472 -0.4642 1.2221 27184TIP3 OH238125 5.680 1.006 12.301 0.0376 0.6111 0.0897 27184TIP3 H138126 5.748 1.061 12.338 -0.8232 0.9744 1.2112 27184TIP3 H238127 5.605 1.065 12.291 0.1300 0.4280 -1.9351 27185TIP3 OH238128 1.822 9.925 12.778 -0.5405 -0.8823 -0.0512 27185TIP3 H138129 1.802 10.015 12.803 -0.4280 -0.6653 -0.7290 27185TIP3 H238130 1.914 9.914 12.799 0.7880 0.6564 -4.0649 27186TIP3 OH238131 8.148 8.011 11.808 0.3567 0.0143 -0.0723 27186TIP3 H138132 8.083 8.061 11.857 0.9781 -0.4632 1.3029 27186TIP3 H238133 8.172 7.939 11.867 1.0176 -0.6785 -1.1629 27187TIP3 OH238134 2.300 9.789 8.781 -0.0453 -0.3339 -0.3316 27187TIP3 H138135 2.231 9.759 8.841 0.4312 -3.0439 -1.0109 27187TIP3 H238136 2.379 9.746 8.813 0.6866 0.1071 -1.4920 27188TIP3 OH238137 5.532 5.874 2.115 0.2350 -0.0187 0.2431 27188TIP3 H138138 5.599 5.917 2.062 -1.1760 2.5540 0.3800 27188TIP3 H238139 5.580 5.814 2.172 2.2008 0.4195 -0.8836 27189TIP3 OH238140 8.454 5.846 12.659 0.4881 0.1083 0.5788 27189TIP3 H138141 8.448 5.891 12.575 0.1903 -0.2594 0.4063 27189TIP3 H238142 8.516 5.775 12.644 -0.1168 -0.3992 0.4769 27190TIP3 OH238143 0.975 2.752 0.311 0.4023 -0.2498 0.8415 27190TIP3 H138144 1.036 2.678 0.301 -0.4753 -1.1258 1.6879 27190TIP3 H238145 0.944 2.769 0.222 2.9899 1.2446 0.1276 27191TIP3 OH238146 10.763 11.476 0.848 -0.4457 0.0991 -0.2899 27191TIP3 H138147 10.783 11.561 0.887 -1.5490 -0.7308 2.3297 27191TIP3 H238148 10.840 11.422 0.868 -0.0383 0.2610 -1.3503 27192TIP3 OH238149 6.957 2.868 1.132 -0.3538 0.0029 -0.2866 27192TIP3 H138150 6.904 2.788 1.139 -1.1662 0.3591 -2.0149 27192TIP3 H238151 7.036 2.848 1.182 -1.3462 -1.1869 0.8832 27193TIP3 OH238152 4.694 0.256 0.207 -0.5165 0.0506 0.6815 27193TIP3 H138153 4.747 0.246 0.128 0.7528 1.8483 1.2547 27193TIP3 H238154 4.699 0.170 0.250 2.7847 0.3650 1.1814 27194TIP3 OH238155 0.231 4.675 11.746 0.4236 -0.0915 -0.2160 27194TIP3 H138156 0.151 4.653 11.698 0.5356 0.0463 -0.4707 27194TIP3 H238157 0.201 4.709 11.829 0.2222 -0.2453 -0.2247 27195TIP3 OH238158 8.554 1.147 12.065 0.5129 -0.4994 -0.1264 27195TIP3 H138159 8.484 1.132 12.129 -1.2441 -0.0202 -1.8555 27195TIP3 H238160 8.580 1.059 12.037 -0.2254 -0.6654 -0.3107 27196TIP3 OH238161 0.956 5.857 2.907 0.6140 0.1802 -0.0156 27196TIP3 H138162 0.980 5.906 2.828 -0.1002 -1.0661 -1.0500 27196TIP3 H238163 0.864 5.836 2.895 0.4336 0.1830 1.2810 27197TIP3 OH238164 0.201 3.893 12.670 0.2460 0.1256 -0.4422 27197TIP3 H138165 0.245 3.978 12.679 0.5350 -0.1738 1.5258 27197TIP3 H238166 0.231 3.859 12.586 1.5805 1.1825 -0.4245 27198TIP3 OH238167 4.068 8.925 1.589 0.3082 0.2565 0.0088 27198TIP3 H138168 4.054 8.859 1.658 0.6086 -1.4997 -1.5404 27198TIP3 H238169 4.089 9.005 1.637 1.5038 -1.1267 1.9564 27199TIP3 OH238170 2.055 9.878 11.762 0.2372 -0.5497 -0.3301 27199TIP3 H138171 2.022 9.890 11.673 -1.0714 0.3564 0.2482 27199TIP3 H238172 2.075 9.966 11.793 -3.5890 -0.1771 1.7792 27200TIP3 OH238173 9.779 10.260 13.073 -0.4778 -0.0942 0.0000 27200TIP3 H138174 9.807 10.327 13.010 -0.3516 0.1184 0.2824 27200TIP3 H238175 9.684 10.266 13.074 -0.3921 2.3078 2.4278 27201TIP3 OH238176 0.704 2.611 3.360 0.0339 -0.2055 0.3440 27201TIP3 H138177 0.637 2.676 3.382 0.4656 0.4764 -0.2754 27201TIP3 H238178 0.730 2.634 3.270 -0.6433 -1.9731 -0.3466 27202TIP3 OH238179 4.310 4.096 13.116 -0.0700 0.2243 0.6388 27202TIP3 H138180 4.250 4.155 13.069 -0.2330 -0.9628 -0.7015 27202TIP3 H238181 4.252 4.034 13.161 0.0972 -0.9703 -0.7171 27203TIP3 OH238182 4.753 9.861 2.934 -0.7724 -1.0779 0.8674 27203TIP3 H138183 4.663 9.893 2.935 -0.9353 -1.4240 -0.6416 27203TIP3 H238184 4.802 9.925 2.985 -1.7465 -0.5175 1.1225 27204TIP3 OH238185 5.937 0.611 1.362 -0.0935 0.7720 0.0614 27204TIP3 H138186 5.904 0.701 1.359 0.9734 1.1751 -0.0667 27204TIP3 H238187 5.931 0.586 1.454 -0.7514 0.8365 0.0381 27205TIP3 OH238188 11.557 6.548 4.068 -0.1692 0.3107 0.2474 27205TIP3 H138189 11.536 6.519 3.980 0.6646 1.1818 -0.2557 27205TIP3 H238190 11.568 6.468 4.119 0.1631 -0.2145 -0.6405 27206TIP3 OH238191 1.699 8.226 2.078 -0.7205 -0.2729 -0.1713 27206TIP3 H138192 1.676 8.157 2.015 1.3922 -0.0360 -1.2709 27206TIP3 H238193 1.683 8.186 2.163 -0.4123 -1.8047 -0.7925 27207TIP3 OH238194 2.251 5.441 0.070 0.3019 -0.0025 -0.3288 27207TIP3 H138195 2.270 5.518 0.124 0.8510 -1.0818 1.0888 27207TIP3 H238196 2.256 5.473 -0.020 1.8876 1.3405 0.1742 27208TIP3 OH238197 4.172 5.979 3.242 -0.3412 -0.0190 0.4364 27208TIP3 H138198 4.135 5.897 3.207 -3.5059 1.4933 -0.1779 27208TIP3 H238199 4.143 5.980 3.333 2.8782 -1.1857 1.6094 27209TIP3 OH238200 2.996 5.560 0.954 -0.4166 0.0827 0.6322 27209TIP3 H138201 3.054 5.527 0.886 0.4502 -1.6355 2.0970 27209TIP3 H238202 2.908 5.533 0.928 -0.5314 1.9806 -1.1902 27210TIP3 OH238203 5.519 3.424 12.270 -0.4566 -0.6928 -0.6007 27210TIP3 H138204 5.435 3.430 12.226 -1.3832 0.3601 1.2071 27210TIP3 H238205 5.503 3.369 12.347 -0.1678 1.3970 1.0629 27211TIP3 OH238206 2.252 5.617 2.473 -0.5305 1.1687 0.4079 27211TIP3 H138207 2.341 5.601 2.503 -0.3482 0.0494 -0.6388 27211TIP3 H238208 2.210 5.664 2.545 0.7794 1.3692 1.0716 27212TIP3 OH238209 9.362 9.672 0.964 -0.0076 0.0337 0.9679 27212TIP3 H138210 9.315 9.592 0.940 -0.2150 0.9457 -1.9904 27212TIP3 H238211 9.294 9.736 0.984 -0.0587 0.7384 -1.2266 27213TIP3 OH238212 3.496 7.992 2.253 -0.0131 -0.1814 0.0747 27213TIP3 H138213 3.501 7.950 2.168 -2.2169 -1.9582 0.7173 27213TIP3 H238214 3.405 7.980 2.281 0.0568 2.2888 1.7387 27214TIP3 OH238215 8.923 11.146 0.198 -0.4582 0.0408 0.2693 27214TIP3 H138216 9.002 11.184 0.158 0.1071 -2.4766 -1.2139 27214TIP3 H238217 8.860 11.219 0.200 0.7985 1.2751 -1.6751 27215TIP3 OH238218 10.132 10.038 9.446 -0.8127 0.4145 -0.4776 27215TIP3 H138219 10.039 10.022 9.428 -1.1997 1.0504 0.8257 27215TIP3 H238220 10.160 9.961 9.496 -1.3406 1.3848 1.3751 27216TIP3 OH238221 10.982 8.675 9.229 0.3190 0.3791 0.0882 27216TIP3 H138222 11.002 8.630 9.147 1.2660 -0.0068 0.5138 27216TIP3 H238223 10.980 8.606 9.295 -1.0345 0.6035 0.3226 27217TIP3 OH238224 4.782 1.265 12.054 0.1892 0.5380 -0.3590 27217TIP3 H138225 4.832 1.238 12.130 1.0278 -0.2570 -1.1625 27217TIP3 H238226 4.692 1.240 12.074 0.5078 -0.2881 0.0980 27218TIP3 OH238227 9.819 3.131 10.962 0.0301 -0.2067 -0.7317 27218TIP3 H138228 9.902 3.096 10.928 1.0058 -0.4048 1.6591 27218TIP3 H238229 9.752 3.091 10.908 1.3917 -1.8323 -1.3039 27219TIP3 OH238230 7.978 6.391 9.665 0.0397 -0.1702 -0.0878 27219TIP3 H138231 7.886 6.367 9.669 -0.4131 1.5851 3.2270 27219TIP3 H238232 7.978 6.486 9.652 1.3976 -0.1966 -0.4495 27220TIP3 OH238233 7.686 3.387 11.890 0.1614 -0.2333 -0.2740 27220TIP3 H138234 7.676 3.323 11.960 -0.2677 0.3112 0.1764 27220TIP3 H238235 7.603 3.384 11.842 -0.3478 0.8331 0.4941 27221TIP3 OH238236 2.172 10.570 3.795 -0.9734 -0.1786 0.2859 27221TIP3 H138237 2.171 10.658 3.759 -0.6097 -1.0916 -2.1285 27221TIP3 H238238 2.174 10.512 3.718 2.1494 -2.2548 1.7326 27222TIP3 OH238239 10.104 7.075 10.707 0.2655 -0.3132 0.2657 27222TIP3 H138240 10.095 7.100 10.615 0.5003 -1.2126 -0.0079 27222TIP3 H238241 10.187 7.112 10.734 0.8229 -1.1482 -0.2646 27223TIP3 OH238242 1.082 9.167 3.988 -1.1616 -0.6096 -0.3483 27223TIP3 H138243 1.037 9.091 4.025 0.3777 -1.6561 -0.5108 27223TIP3 H238244 1.159 9.177 4.044 -1.4089 0.9437 -0.2557 27224TIP3 OH238245 4.078 0.826 2.899 0.0459 -0.1357 0.2270 27224TIP3 H138246 4.016 0.823 2.972 0.3148 1.0543 0.5210 27224TIP3 H238247 4.132 0.748 2.910 -0.2227 -0.2171 1.0290 27225TIP3 OH238248 6.942 5.994 4.267 -0.1335 -0.2339 0.0206 27225TIP3 H138249 6.953 5.901 4.247 1.2662 -0.3492 1.1646 27225TIP3 H238250 7.005 6.038 4.210 1.0863 -0.2404 1.3102 27226TIP3 OH238251 7.424 2.803 12.553 0.3730 0.2442 -0.1709 27226TIP3 H138252 7.362 2.858 12.601 -0.6122 -0.2108 -0.8738 27226TIP3 H238253 7.436 2.849 12.470 -2.1446 -1.5652 -1.6741 27227TIP3 OH238254 1.076 6.820 1.725 -0.7432 -0.2657 0.3136 27227TIP3 H138255 1.153 6.845 1.674 -1.3032 -0.3362 -0.5888 27227TIP3 H238256 1.024 6.767 1.665 -1.9020 0.4833 0.6215 27228TIP3 OH238257 3.388 0.932 3.131 0.3256 -0.2624 -0.0599 27228TIP3 H138258 3.314 0.937 3.191 0.9187 -1.0006 0.7527 27228TIP3 H238259 3.352 0.960 3.047 -0.5941 0.4876 0.5582 27229TIP3 OH238260 0.131 3.298 12.723 -0.1012 0.0427 0.2023 27229TIP3 H138261 0.042 3.278 12.750 -0.9890 2.0430 -0.9638 27229TIP3 H238262 0.122 3.375 12.667 2.2580 -0.3527 -0.8440 27230TIP3 OH238263 3.907 1.598 9.520 -0.2909 0.1110 0.1867 27230TIP3 H138264 3.952 1.513 9.524 0.9531 0.7432 -0.0932 27230TIP3 H238265 3.884 1.608 9.428 -1.3912 -0.3891 0.3912 27231TIP3 OH238266 2.153 9.990 0.616 0.6242 0.7728 -0.4908 27231TIP3 H138267 2.179 10.059 0.677 -1.6785 -1.7039 3.8508 27231TIP3 H238268 2.235 9.945 0.594 1.5596 1.5825 1.1401 27232TIP3 OH238269 5.262 5.044 0.655 -0.2412 0.2371 -0.1403 27232TIP3 H138270 5.225 5.006 0.734 2.6207 0.6453 1.5093 27232TIP3 H238271 5.199 5.021 0.586 -1.0257 -3.3858 1.5451 27233TIP3 OH238272 0.064 3.534 2.394 0.8580 -0.0702 -0.3381 27233TIP3 H138273 0.014 3.481 2.331 0.1680 -0.3483 0.4313 27233TIP3 H238274 0.101 3.470 2.455 0.3497 0.2994 0.3664 27234TIP3 OH238275 0.951 6.782 13.247 0.0009 -0.0440 -0.1249 27234TIP3 H138276 0.985 6.869 13.270 0.4414 -0.4657 0.8878 27234TIP3 H238277 0.935 6.740 13.331 0.9358 -1.3799 -0.5798 27235TIP3 OH238278 9.806 6.851 13.004 -0.2422 -0.4481 0.3678 27235TIP3 H138279 9.848 6.766 13.013 0.8197 0.0885 0.6376 27235TIP3 H238280 9.870 6.913 13.037 -0.8170 0.5077 -0.2665 27236TIP3 OH238281 1.832 5.963 1.865 -0.6835 0.5621 -0.7394 27236TIP3 H138282 1.913 5.956 1.915 -1.3630 2.9950 0.8647 27236TIP3 H238283 1.772 5.902 1.908 0.1232 -1.0643 -1.7835 27237TIP3 OH238284 6.238 5.434 1.485 0.2503 0.2808 -0.4790 27237TIP3 H138285 6.315 5.447 1.539 -0.6664 0.0798 0.9371 27237TIP3 H238286 6.264 5.368 1.421 0.7393 -1.1524 1.1330 27238TIP3 OH238287 0.747 1.218 3.660 -0.0568 0.3150 0.3258 27238TIP3 H138288 0.835 1.256 3.659 0.1251 -0.0946 0.4704 27238TIP3 H238289 0.731 1.192 3.570 0.1668 -0.0488 0.3897 27239TIP3 OH238290 1.649 7.081 0.036 -0.0011 -0.0973 0.0084 27239TIP3 H138291 1.554 7.074 0.030 0.1138 -0.7615 -2.4369 27239TIP3 H238292 1.675 7.125 -0.046 1.6970 1.6549 1.3958 27240TIP3 OH238293 6.756 9.019 3.992 0.1532 -0.6538 0.4349 27240TIP3 H138294 6.818 8.999 4.062 -1.1194 -3.1897 0.9780 27240TIP3 H238295 6.778 8.958 3.922 -0.7267 -0.4932 0.0038 27241TIP3 OH238296 9.167 2.894 8.892 0.1789 -0.0087 -0.6582 27241TIP3 H138297 9.210 2.964 8.841 0.5718 -1.2386 -2.1079 27241TIP3 H238298 9.239 2.840 8.923 -0.1412 0.0429 0.1905 27242TIP3 OH238299 3.806 6.736 12.276 0.2603 -0.3689 -0.5233 27242TIP3 H138300 3.900 6.721 12.270 0.7819 0.7620 2.8206 27242TIP3 H238301 3.797 6.831 12.282 -1.1316 -0.4556 -0.7522 27243TIP3 OH238302 8.714 3.026 0.287 0.1505 -0.5204 0.9584 27243TIP3 H138303 8.745 2.984 0.207 -0.9182 0.0930 0.1894 27243TIP3 H238304 8.621 3.042 0.271 0.0431 0.1175 2.1043 27244TIP3 OH238305 6.834 6.331 4.750 -0.2633 -0.0448 -0.0794 27244TIP3 H138306 6.794 6.366 4.830 -1.2904 0.4039 -0.7670 27244TIP3 H238307 6.836 6.236 4.764 0.5307 0.1001 0.8973 27245TIP3 OH238308 2.342 10.780 5.208 -0.2695 0.2918 0.1821 27245TIP3 H138309 2.339 10.807 5.300 -0.3620 -0.3370 0.3698 27245TIP3 H238310 2.432 10.751 5.195 0.0241 1.3311 -0.2137 27246TIP3 OH238311 10.691 5.375 3.653 -0.3034 -0.6101 -0.1537 27246TIP3 H138312 10.635 5.310 3.695 -0.1949 -0.8195 -0.3275 27246TIP3 H238313 10.684 5.356 3.559 0.3956 -0.9211 -0.1485 27247TIP3 OH238314 0.095 10.030 13.074 -0.0289 -0.0250 -0.2638 27247TIP3 H138315 0.019 10.034 13.132 0.6906 -0.0220 0.7017 27247TIP3 H238316 0.168 10.006 13.131 1.2823 2.8065 -0.5664 27248TIP3 OH238317 4.072 4.496 13.210 0.0870 -0.3246 -1.0028 27248TIP3 H138318 4.140 4.497 13.278 -0.6796 0.8422 -0.2116 27248TIP3 H238319 4.090 4.575 13.159 -1.5151 0.8382 0.1299 27249TIP3 OH238320 6.731 4.190 13.047 0.4608 0.1915 0.3465 27249TIP3 H138321 6.680 4.266 13.074 0.3328 0.1911 0.1174 27249TIP3 H238322 6.765 4.214 12.960 1.4342 0.4683 0.7926 27250TIP3 OH238323 11.328 9.164 11.937 -0.6163 0.3457 -0.4839 27250TIP3 H138324 11.291 9.096 11.991 -1.5280 0.8523 -0.4521 27250TIP3 H238325 11.301 9.246 11.979 -0.3237 0.7317 -1.0293 27251TIP3 OH238326 10.839 2.117 0.626 -0.3579 -0.8923 0.0464 27251TIP3 H138327 10.851 2.024 0.612 -1.0323 -0.8686 -0.8301 27251TIP3 H238328 10.752 2.124 0.666 -0.7778 -0.5906 -0.8786 27252TIP3 OH238329 9.643 6.267 3.653 -0.9242 0.5036 0.0214 27252TIP3 H138330 9.599 6.288 3.570 0.9788 -1.2958 -1.5555 27252TIP3 H238331 9.592 6.195 3.690 -1.4840 0.9683 0.1634 27253TIP3 OH238332 0.387 6.711 9.439 -0.1286 0.0696 0.1831 27253TIP3 H138333 0.301 6.751 9.429 -0.3659 -0.2081 1.0493 27253TIP3 H238334 0.422 6.708 9.350 -0.6958 0.8768 -0.0810 27254TIP3 OH238335 2.837 1.198 3.939 -0.1582 0.9560 0.2901 27254TIP3 H138336 2.753 1.239 3.919 -0.7380 0.6525 1.9612 27254TIP3 H238337 2.843 1.201 4.034 2.1328 1.7369 0.1738 27255TIP3 OH238338 10.313 0.646 10.334 0.4643 -0.3773 -0.4875 27255TIP3 H138339 10.252 0.574 10.320 2.0539 -1.7762 -0.5264 27255TIP3 H238340 10.258 0.719 10.362 -1.1500 -1.7318 0.0459 27256TIP3 OH238341 8.009 2.504 10.403 0.0777 -0.0726 0.2763 27256TIP3 H138342 8.073 2.537 10.465 0.0381 -0.4336 0.5115 27256TIP3 H238343 8.060 2.482 10.325 0.6208 -2.4381 1.2051 27257TIP3 OH238344 4.266 7.820 9.086 0.2764 -0.0880 0.1931 27257TIP3 H138345 4.322 7.768 9.144 -1.2232 -1.7543 0.1930 27257TIP3 H238346 4.326 7.884 9.047 2.0007 -1.2166 0.8854 27258TIP3 OH238347 3.015 1.694 12.699 0.4249 0.1726 0.4352 27258TIP3 H138348 2.956 1.643 12.756 -0.3266 -0.1457 -0.5964 27258TIP3 H238349 3.074 1.629 12.662 -1.1551 -0.1825 -1.6515 27259TIP3 OH238350 7.812 4.096 12.346 -0.2449 -0.3658 -0.2689 27259TIP3 H138351 7.822 4.143 12.429 0.1068 0.2833 -0.6649 27259TIP3 H238352 7.740 4.035 12.362 0.7044 -1.2128 0.9182 27260TIP3 OH238353 2.092 6.064 3.310 -0.2222 0.6643 0.1719 27260TIP3 H138354 2.121 6.105 3.391 -1.0996 -0.7230 1.2230 27260TIP3 H238355 2.097 5.970 3.327 2.4396 0.1797 -2.3879 27261TIP3 OH238356 5.670 2.670 1.085 0.6650 -0.3341 0.1211 27261TIP3 H138357 5.683 2.602 1.019 -0.5481 1.2641 -1.8548 27261TIP3 H238358 5.736 2.736 1.064 0.8055 -0.1510 1.0686 27262TIP3 OH238359 9.577 2.246 1.625 0.3958 -0.0641 -0.3033 27262TIP3 H138360 9.624 2.325 1.651 -0.5884 0.4138 0.0720 27262TIP3 H238361 9.583 2.189 1.702 -0.1681 0.2532 -0.0156 27263TIP3 OH238362 3.140 5.923 12.327 0.0815 -0.2375 -0.2224 27263TIP3 H138363 3.143 5.854 12.260 0.5542 -1.7879 1.2946 27263TIP3 H238364 3.190 5.886 12.400 -0.1710 1.5026 0.8808 27264TIP3 OH238365 3.760 4.302 13.427 0.0448 -0.6180 -0.5851 27264TIP3 H138366 3.775 4.237 13.496 0.6390 0.6166 0.4744 27264TIP3 H238367 3.817 4.274 13.356 -0.4558 -1.8204 -0.5503 27265TIP3 OH238368 2.656 0.922 10.610 -0.8855 -0.0882 -0.6892 27265TIP3 H138369 2.710 0.843 10.599 -1.4535 -0.4572 -0.9250 27265TIP3 H238370 2.570 0.895 10.578 -0.3019 1.6399 -4.1810 27266TIP3 OH238371 10.398 9.938 1.276 0.1285 0.0528 -0.2415 27266TIP3 H138372 10.393 10.033 1.270 -1.7120 -0.0618 -0.8728 27266TIP3 H238373 10.354 9.906 1.198 0.8780 -1.3379 -0.1288 27267TIP3 OH238374 3.285 8.254 12.135 -0.2651 0.1050 -0.8162 27267TIP3 H138375 3.307 8.325 12.196 -2.2905 -0.0457 0.1917 27267TIP3 H238376 3.351 8.260 12.066 2.5107 -0.0367 1.6223 27268TIP3 OH238377 0.937 4.541 2.596 0.1619 -0.7121 0.0711 27268TIP3 H138378 0.859 4.585 2.631 0.9032 0.0136 0.8648 27268TIP3 H238379 1.002 4.611 2.588 0.4939 -1.1470 -1.3621 27269TIP3 OH238380 2.505 0.160 0.262 -0.2694 -0.0680 0.1215 27269TIP3 H138381 2.594 0.174 0.295 -0.3165 0.7273 -0.0692 27269TIP3 H238382 2.450 0.213 0.318 -0.4316 0.7360 -0.7686 27270TIP3 OH238383 1.434 0.226 4.111 -1.0571 -0.5089 -0.4797 27270TIP3 H138384 1.470 0.263 4.192 -0.2363 -2.2127 -0.0343 27270TIP3 H238385 1.400 0.302 4.064 -0.7274 0.6335 1.0444 27271TIP3 OH238386 11.268 10.928 12.667 0.1761 -0.1036 -0.2058 27271TIP3 H138387 11.222 10.847 12.643 1.1393 -0.8368 0.3416 27271TIP3 H238388 11.358 10.900 12.682 0.3086 0.8992 0.9858 27272TIP3 OH238389 11.002 3.043 0.371 0.4290 0.3404 0.4166 27272TIP3 H138390 10.969 3.060 0.460 -0.8484 1.6868 -0.2789 27272TIP3 H238391 11.051 2.961 0.380 1.2621 1.0049 2.5804 27273TIP3 OH238392 8.563 10.527 1.249 -0.1905 -0.0614 -0.5853 27273TIP3 H138393 8.579 10.545 1.341 0.6057 -0.8845 -0.5490 27273TIP3 H238394 8.648 10.503 1.214 -0.4076 0.6443 -1.6410 27274TIP3 OH238395 3.816 10.089 10.227 0.2072 -0.4617 -0.2212 27274TIP3 H138396 3.779 10.054 10.146 0.0802 -0.2951 -0.2378 27274TIP3 H238397 3.787 10.180 10.229 -0.3296 -0.6364 0.3302 27275TIP3 OH238398 4.651 7.624 3.237 -0.0311 0.1440 -0.0444 27275TIP3 H138399 4.714 7.678 3.188 -0.0030 -0.6644 -0.9328 27275TIP3 H238400 4.684 7.625 3.327 3.0794 -2.6561 -0.9336 27276TIP3 OH238401 4.550 6.642 3.609 0.0599 0.2908 -0.5786 27276TIP3 H138402 4.508 6.645 3.523 1.8184 -0.5643 -1.5079 27276TIP3 H238403 4.592 6.728 3.618 0.8784 -0.0338 -1.1378 27277TIP3 OH238404 7.391 0.220 2.152 -0.0347 0.0389 -0.0771 27277TIP3 H138405 7.373 0.202 2.060 -0.5566 0.9529 -0.1597 27277TIP3 H238406 7.338 0.156 2.199 0.2172 -0.4183 -0.4021 27278TIP3 OH238407 7.700 1.004 3.069 0.0987 0.1438 -0.0716 27278TIP3 H138408 7.728 1.030 2.981 -0.9612 1.9536 0.0671 27278TIP3 H238409 7.641 0.930 3.055 0.1275 0.2597 -0.8759 27279TIP3 OH238410 9.143 1.823 1.432 -1.4206 -0.0295 -0.6088 27279TIP3 H138411 9.233 1.799 1.455 -2.0534 -2.3153 -0.2390 27279TIP3 H238412 9.149 1.913 1.401 0.8236 0.2283 0.3901 27280TIP3 OH238413 3.228 2.867 11.891 -0.0155 -0.1126 0.6235 27280TIP3 H138414 3.310 2.916 11.880 -0.1154 0.0806 0.7246 27280TIP3 H238415 3.161 2.935 11.897 -0.4271 -0.2637 -1.3332 27281TIP3 OH238416 3.103 1.253 5.286 -0.2167 0.3191 -0.2341 27281TIP3 H138417 3.095 1.162 5.314 1.8989 -0.0356 -0.5777 27281TIP3 H238418 3.193 1.277 5.307 -0.1553 1.7328 -1.8389 27282TIP3 OH238419 4.234 7.402 4.112 0.1476 0.2740 0.3482 27282TIP3 H138420 4.148 7.419 4.073 0.6474 2.8211 0.1708 27282TIP3 H238421 4.215 7.378 4.203 -0.7748 0.2080 0.1467 27283TIP3 OH238422 2.861 0.308 3.170 -0.3007 0.3645 -0.3793 27283TIP3 H138423 2.900 0.394 3.185 -0.2561 1.1736 -4.1965 27283TIP3 H238424 2.766 0.325 3.170 -0.2987 0.3748 -0.9439 27284TIP3 OH238425 4.908 9.563 3.867 -0.2079 -0.2375 0.2459 27284TIP3 H138426 4.892 9.649 3.828 0.3231 -0.1482 0.2158 27284TIP3 H238427 4.932 9.508 3.793 2.1988 0.2708 0.5714 27285TIP3 OH238428 3.782 9.078 11.376 0.3908 -0.1591 0.2600 27285TIP3 H138429 3.747 9.075 11.287 -0.0822 1.7846 0.3233 27285TIP3 H238430 3.768 9.169 11.404 0.8878 -0.6186 2.1743 27286TIP3 OH238431 4.456 5.145 1.646 0.0096 0.0166 -0.0690 27286TIP3 H138432 4.441 5.112 1.735 0.6128 0.1420 0.0824 27286TIP3 H238433 4.372 5.131 1.601 0.4804 -2.5884 -0.2795 27287TIP3 OH238434 1.036 6.286 11.168 0.4161 -0.0841 -0.1887 27287TIP3 H138435 1.004 6.375 11.182 0.6168 0.0613 -0.6323 27287TIP3 H238436 1.099 6.272 11.239 2.4534 1.1416 -1.6473 27288TIP3 OH238437 1.781 9.515 -0.000 -0.2170 0.2114 0.2659 27288TIP3 H138438 1.870 9.506 0.036 0.0887 0.4553 -0.4120 27288TIP3 H238439 1.750 9.424 -0.009 1.3071 -0.1316 -2.7303 27289TIP3 OH238440 2.367 10.229 2.138 0.0668 0.3703 0.0106 27289TIP3 H138441 2.418 10.307 2.160 0.4545 0.6241 -1.6367 27289TIP3 H238442 2.369 10.226 2.042 -0.0439 -1.6123 0.0393 27290TIP3 OH238443 5.156 4.086 3.576 0.1978 -0.1043 -0.2410 27290TIP3 H138444 5.249 4.071 3.589 0.0495 -0.3299 0.6559 27290TIP3 H238445 5.143 4.178 3.600 0.2911 0.1156 -1.0034 27291TIP3 OH238446 7.836 0.181 10.598 0.0594 -0.4793 0.1498 27291TIP3 H138447 7.853 0.120 10.669 1.4046 0.6341 0.8478 27291TIP3 H238448 7.758 0.148 10.555 -1.2086 -0.8219 2.5748 27292TIP3 OH238449 7.451 3.701 12.286 -0.9821 -0.0281 0.8822 27292TIP3 H138450 7.472 3.614 12.318 -1.6583 -0.2153 0.8239 27292TIP3 H238451 7.363 3.719 12.320 -1.1457 0.3265 0.2854 27293TIP3 OH238452 4.982 4.144 4.624 -0.1190 -0.5545 -0.1553 27293TIP3 H138453 4.905 4.174 4.673 -1.1806 -1.0054 -1.4637 27293TIP3 H238454 4.984 4.049 4.638 -1.3619 -0.9368 -2.1285 27294TIP3 OH238455 3.018 3.952 10.883 1.0660 -0.3998 0.7004 27294TIP3 H138456 2.953 3.905 10.934 0.8690 0.3520 1.1604 27294TIP3 H238457 3.072 3.996 10.948 1.0157 0.3047 0.2789 27295TIP3 OH238458 10.441 11.045 4.213 0.1682 0.2539 -0.1108 27295TIP3 H138459 10.509 10.994 4.256 1.4090 -0.1496 -2.4149 27295TIP3 H238460 10.476 11.134 4.209 0.8186 -0.0536 -1.7359 27296TIP3 OH238461 2.452 0.862 1.559 0.3788 0.1027 -0.3345 27296TIP3 H138462 2.451 0.816 1.475 1.7411 1.2812 -1.0367 27296TIP3 H238463 2.361 0.888 1.573 0.1454 -0.0272 -1.5018 27297TIP3 OH238464 6.883 5.505 11.100 -0.0560 -0.1168 -0.2053 27297TIP3 H138465 6.911 5.416 11.081 -2.6607 -1.1917 0.5894 27297TIP3 H238466 6.854 5.540 11.016 -0.3466 -0.5445 -0.2859 27298TIP3 OH238467 1.697 8.250 0.890 0.4823 0.0720 -0.0771 27298TIP3 H138468 1.694 8.174 0.947 1.8047 0.2428 0.2556 27298TIP3 H238469 1.738 8.318 0.944 -0.8610 1.0998 -0.2912 27299TIP3 OH238470 4.927 11.278 1.673 -0.2036 0.1442 -0.1828 27299TIP3 H138471 4.918 11.183 1.666 -4.1068 0.4596 -2.0084 27299TIP3 H238472 4.851 11.306 1.725 0.9144 2.2938 0.4153 27300TIP3 OH238473 1.576 4.878 2.890 -0.4487 -0.6315 0.2494 27300TIP3 H138474 1.646 4.902 2.829 0.2305 -0.2929 1.1540 27300TIP3 H238475 1.602 4.793 2.925 -1.3312 -1.2989 -0.6414 27301TIP3 OH238476 6.526 8.057 2.631 0.2964 -0.0393 -0.3061 27301TIP3 H138477 6.508 8.014 2.548 0.2706 -0.3638 -0.1335 27301TIP3 H238478 6.521 8.151 2.611 -1.0551 -0.1118 -0.3699 27302TIP3 OH238479 3.739 9.770 0.990 0.0347 -0.0736 -0.3058 27302TIP3 H138480 3.704 9.809 1.070 -0.7291 -2.9540 0.9078 27302TIP3 H238481 3.833 9.784 0.996 -0.2632 2.3855 -0.4907 27303TIP3 OH238482 3.578 1.792 13.103 -1.1685 -0.4518 0.1450 27303TIP3 H138483 3.624 1.864 13.146 0.0641 -0.1725 -1.5339 27303TIP3 H238484 3.603 1.714 13.153 -0.5748 -0.0218 0.5307 27304TIP3 OH238485 8.746 4.780 2.871 -0.3084 0.1855 -0.0393 27304TIP3 H138486 8.738 4.875 2.858 -1.7737 0.0139 -0.5632 27304TIP3 H238487 8.766 4.746 2.784 0.3486 0.0166 0.1734 27305TIP3 OH238488 0.622 9.575 1.102 -0.8181 0.4714 -0.2639 27305TIP3 H138489 0.568 9.496 1.092 -1.6334 1.0901 -0.8757 27305TIP3 H238490 0.696 9.561 1.044 -0.0682 -0.5701 0.8882 27306TIP3 OH238491 6.945 10.816 10.273 0.0693 0.9642 0.1288 27306TIP3 H138492 6.903 10.894 10.239 -0.2220 1.0839 0.7584 27306TIP3 H238493 7.009 10.792 10.206 -0.9051 0.8440 -0.7875 27307TIP3 OH238494 3.412 4.488 2.608 -0.8007 0.1416 0.4122 27307TIP3 H138495 3.376 4.519 2.525 2.1116 1.5319 -0.4855 27307TIP3 H238496 3.490 4.438 2.582 0.1661 0.5896 2.2761 27308TIP3 OH238497 6.608 1.159 3.018 0.5013 0.0693 0.7524 27308TIP3 H138498 6.532 1.108 3.044 0.1138 1.1257 1.7340 27308TIP3 H238499 6.573 1.226 2.959 0.9990 -0.6945 -0.4703 27309TIP3 OH238500 4.320 9.027 12.676 -0.2809 0.6559 0.0728 27309TIP3 H138501 4.288 8.991 12.593 0.5508 -1.6647 0.6852 27309TIP3 H238502 4.256 8.997 12.741 0.4476 0.2571 0.6111 27310TIP3 OH238503 10.006 1.061 0.876 0.1786 0.4546 -0.2370 27310TIP3 H138504 10.048 1.028 0.955 1.8380 -0.9140 -1.6171 27310TIP3 H238505 10.034 1.153 0.871 2.3065 -0.1594 -0.5997 27311TIP3 OH238506 8.936 10.940 1.597 0.2077 0.5160 0.3335 27311TIP3 H138507 8.876 10.893 1.655 -1.3797 0.8335 -0.9944 27311TIP3 H238508 8.924 11.032 1.621 -1.4569 0.7821 -1.3186 27312TIP3 OH238509 10.797 6.970 8.979 -0.4288 0.0381 -0.5575 27312TIP3 H138510 10.874 6.914 8.973 -1.2695 -1.3194 0.6857 27312TIP3 H238511 10.811 7.023 9.058 -0.4937 0.2382 -0.6790 27313TIP3 OH238512 2.485 1.950 11.427 -0.7064 -0.7823 0.2765 27313TIP3 H138513 2.415 1.938 11.363 0.1880 -1.1241 -0.6664 27313TIP3 H238514 2.564 1.959 11.375 -0.0661 -0.1379 1.3161 27314TIP3 OH238515 0.262 0.042 3.008 -0.0112 0.2866 -0.2783 27314TIP3 H138516 0.309 0.048 2.925 0.2063 -0.4117 -0.2129 27314TIP3 H238517 0.193 -0.022 2.993 0.7484 -0.7252 0.3954 27315TIP3 OH238518 0.395 1.528 4.538 0.6747 0.1031 -0.2513 27315TIP3 H138519 0.450 1.599 4.571 -0.4170 1.6067 -1.5435 27315TIP3 H238520 0.348 1.496 4.615 -1.0407 2.8348 -0.0625 27316TIP3 OH238521 7.739 6.055 2.069 0.6381 -0.5325 -0.2759 27316TIP3 H138522 7.763 6.098 1.987 1.5155 0.3277 0.3978 27316TIP3 H238523 7.816 6.003 2.093 0.6900 -0.1775 0.3673 27317TIP3 OH238524 6.436 0.338 11.437 0.0290 0.4484 0.4739 27317TIP3 H138525 6.385 0.269 11.481 -0.4618 1.2812 1.2440 27317TIP3 H238526 6.489 0.376 11.507 0.6096 0.5890 -0.0324 27318TIP3 OH238527 7.185 5.246 12.884 -0.1024 0.1700 0.2378 27318TIP3 H138528 7.132 5.203 12.816 -0.4760 -1.2610 1.3879 27318TIP3 H238529 7.214 5.175 12.940 0.7977 1.2524 1.1821 27319TIP3 OH238530 2.908 11.186 4.663 0.1014 0.1821 -0.5995 27319TIP3 H138531 2.984 11.137 4.694 0.0184 0.1529 -0.4397 27319TIP3 H238532 2.833 11.137 4.696 0.0230 0.9799 0.4431 27320TIP3 OH238533 2.460 2.583 9.829 -0.1394 -0.3082 -0.0198 27320TIP3 H138534 2.483 2.564 9.738 -0.2130 0.3342 -0.1779 27320TIP3 H238535 2.454 2.498 9.870 -1.4867 -0.6940 -0.9410 27321TIP3 OH238536 0.471 1.733 10.317 -0.1899 0.4526 -0.5658 27321TIP3 H138537 0.553 1.721 10.269 0.8076 -0.3608 1.2389 27321TIP3 H238538 0.425 1.650 10.309 1.2243 -0.6820 2.0131 27322TIP3 OH238539 1.420 7.506 12.737 -0.7161 0.2553 0.5944 27322TIP3 H138540 1.462 7.471 12.816 0.5318 0.8433 0.2188 27322TIP3 H238541 1.419 7.432 12.676 0.2548 0.3607 0.4334 27323TIP3 OH238542 2.173 6.577 1.116 -0.3955 0.6532 -0.1373 27323TIP3 H138543 2.180 6.510 1.048 0.1934 1.5024 -0.9351 27323TIP3 H238544 2.247 6.560 1.174 -0.5931 0.2527 0.0024 27324TIP3 OH238545 9.432 0.491 3.955 0.2361 -0.5267 -0.1193 27324TIP3 H138546 9.369 0.494 4.027 0.5461 -0.6489 0.1544 27324TIP3 H238547 9.517 0.503 3.996 0.3739 -0.0932 -0.5197 27325TIP3 OH238548 3.982 8.130 0.154 -0.0126 0.6994 0.5011 27325TIP3 H138549 4.041 8.115 0.228 -0.5683 -1.6156 0.5544 27325TIP3 H238550 4.037 8.171 0.087 1.6753 -1.1935 0.6320 27326TIP3 OH238551 6.814 11.033 10.161 -0.1850 -0.5604 0.8233 27326TIP3 H138552 6.874 11.099 10.194 -0.2309 -0.4587 0.7062 27326TIP3 H238553 6.727 11.073 10.171 -0.1898 -0.4776 0.4645 27327TIP3 OH238554 0.527 2.632 10.767 -0.1759 0.2225 0.0532 27327TIP3 H138555 0.478 2.557 10.735 1.3096 -0.2713 -1.1790 27327TIP3 H238556 0.619 2.609 10.753 0.5129 0.7809 2.9568 27328TIP3 OH238557 4.200 6.192 12.068 -0.6057 0.4361 0.7711 27328TIP3 H138558 4.280 6.206 12.118 -0.9879 -0.0724 1.5508 27328TIP3 H238559 4.199 6.262 12.003 1.4531 -0.6282 -0.5445 27329TIP3 OH238560 0.364 11.389 12.132 0.2559 0.2260 -0.0481 27329TIP3 H138561 0.400 11.306 12.100 0.8096 -0.0967 1.3464 27329TIP3 H238562 0.362 11.446 12.055 0.9252 -0.7277 -0.7895 27330TIP3 OH238563 2.502 3.773 12.610 -0.2655 0.3621 -0.1717 27330TIP3 H138564 2.512 3.837 12.680 1.1477 1.1906 -1.0824 27330TIP3 H238565 2.410 3.779 12.584 -0.3501 1.3828 0.3582 27331TIP3 OH238566 4.202 4.794 3.560 -0.4583 -0.2273 -0.6935 27331TIP3 H138567 4.119 4.749 3.577 -0.1488 -0.7123 -0.4311 27331TIP3 H238568 4.257 4.770 3.634 -0.0376 -0.0072 -0.9326 27332TIP3 OH238569 7.411 9.948 1.244 -0.4014 0.1609 -0.4248 27332TIP3 H138570 7.487 9.996 1.277 -0.7983 0.6797 -0.2320 27332TIP3 H238571 7.397 9.878 1.308 -0.6926 0.6879 0.1052 27333TIP3 OH238572 5.482 8.276 3.311 -0.2440 0.2874 -0.1787 27333TIP3 H138573 5.513 8.245 3.226 0.8710 2.0289 -0.4489 27333TIP3 H238574 5.392 8.305 3.294 -1.1059 -2.1072 -0.0459 27334TIP3 OH238575 5.710 9.243 10.507 -0.0178 0.2186 -0.8231 27334TIP3 H138576 5.768 9.317 10.494 3.0918 -2.3263 -2.9360 27334TIP3 H238577 5.706 9.232 10.602 0.0694 2.5095 -0.5077 27335TIP3 OH238578 10.033 8.844 4.394 -0.2627 -0.1505 -0.0708 27335TIP3 H138579 9.982 8.798 4.461 -0.3955 1.4155 0.9363 27335TIP3 H238580 9.970 8.862 4.324 -1.1394 1.6430 1.1015 27336TIP3 OH238581 6.465 2.658 2.479 0.2815 -0.8232 -0.1473 27336TIP3 H138582 6.470 2.576 2.528 -1.3087 -1.9220 -1.6953 27336TIP3 H238583 6.528 2.646 2.407 1.2532 0.0266 0.5278 27337TIP3 OH238584 1.754 1.771 11.114 0.0297 0.2996 -0.6054 27337TIP3 H138585 1.767 1.819 11.196 0.5536 -0.9015 0.0336 27337TIP3 H238586 1.697 1.698 11.138 -0.3707 0.3253 -1.4639 27338TIP3 OH238587 5.692 0.450 4.434 -0.1086 -0.0045 0.2732 27338TIP3 H138588 5.740 0.532 4.421 1.0456 -0.6755 0.1326 27338TIP3 H238589 5.610 0.462 4.386 0.3366 0.8214 -0.3005 27339TIP3 OH238590 4.137 6.221 11.605 -0.3844 0.2561 0.1553 27339TIP3 H138591 4.187 6.213 11.524 -2.7061 1.7114 -1.5203 27339TIP3 H238592 4.046 6.214 11.579 -1.2054 -0.3118 2.8241 27340TIP3 OH238593 9.604 4.114 12.605 0.0448 0.3881 -0.7360 27340TIP3 H138594 9.633 4.079 12.690 -1.4557 0.8544 0.0054 27340TIP3 H238595 9.633 4.205 12.605 0.5603 0.2295 -0.9935 27341TIP3 OH238596 0.637 1.717 4.406 0.1172 -0.5883 -0.1236 27341TIP3 H138597 0.731 1.701 4.409 0.2052 -0.6555 -2.0238 27341TIP3 H238598 0.622 1.784 4.473 1.4284 -0.9257 0.5368 27342TIP3 OH238599 8.967 4.032 12.609 0.2554 -0.2117 0.0898 27342TIP3 H138600 8.893 4.012 12.552 0.0525 0.0759 0.2499 27342TIP3 H238601 9.044 4.008 12.558 0.0280 -1.3056 0.2386 27343TIP3 OH238602 10.074 7.100 10.179 0.3095 -0.9549 0.6853 27343TIP3 H138603 10.142 7.156 10.143 0.0245 -0.5703 0.7381 27343TIP3 H238604 10.052 7.140 10.263 -0.8949 -0.3151 0.0981 27344TIP3 OH238605 2.980 8.162 0.276 0.0405 0.5239 -0.1184 27344TIP3 H138606 2.910 8.189 0.336 -0.2142 0.5671 -0.4352 27344TIP3 H238607 3.028 8.095 0.325 -0.3721 0.3160 0.0039 27345TIP3 OH238608 8.246 0.699 12.231 0.2147 -0.4285 0.1826 27345TIP3 H138609 8.186 0.736 12.296 -1.9853 -0.6903 -1.6089 27345TIP3 H238610 8.199 0.625 12.193 1.8261 -0.8775 -1.0506 27346TIP3 OH238611 4.336 3.136 3.729 0.1270 0.2465 0.5343 27346TIP3 H138612 4.398 3.095 3.668 0.0025 -0.2174 0.7114 27346TIP3 H238613 4.389 3.197 3.779 0.8463 -1.4159 1.9063 27347TIP3 OH238614 4.883 1.532 3.078 -0.5602 -0.5189 -0.4943 27347TIP3 H138615 4.925 1.595 3.020 -0.2211 -0.6756 -0.4226 27347TIP3 H238616 4.848 1.464 3.020 -1.2376 -0.0872 -0.5974 27348TIP3 OH238617 0.504 10.639 3.241 -0.1045 0.7104 0.2637 27348TIP3 H138618 0.502 10.608 3.332 1.8929 -0.7871 -0.1557 27348TIP3 H238619 0.455 10.573 3.192 -1.6172 1.7686 0.2370 27349TIP3 OH238620 1.959 9.246 1.019 -0.0882 -0.3953 0.6535 27349TIP3 H138621 1.981 9.201 1.101 -0.3464 -2.2805 -0.2683 27349TIP3 H238622 1.930 9.176 0.960 -1.9745 1.1664 -0.3789 27350TIP3 OH238623 11.402 5.384 10.747 0.3252 0.2608 -0.0940 27350TIP3 H138624 11.401 5.465 10.695 0.9724 0.0309 -0.4745 27350TIP3 H238625 11.328 5.333 10.713 0.2042 0.4888 -0.1760 27351TIP3 OH238626 1.860 2.349 0.316 -0.2452 -0.0914 -0.2335 27351TIP3 H138627 1.873 2.283 0.383 2.6386 1.1907 0.6156 27351TIP3 H238628 1.901 2.312 0.237 -0.9706 -0.3706 -0.4852 27352TIP3 OH238629 1.605 5.284 1.417 -0.2558 -0.0882 -0.1233 27352TIP3 H138630 1.592 5.373 1.384 3.4456 0.1453 -1.4429 27352TIP3 H238631 1.555 5.229 1.356 -2.9896 0.9780 0.9829 27353TIP3 OH238632 9.353 0.631 13.039 -0.1654 0.2175 0.2615 27353TIP3 H138633 9.340 0.569 12.967 0.3224 1.9336 -1.3839 27353TIP3 H238634 9.333 0.580 13.118 -0.3243 -1.8572 -1.0271 27354TIP3 OH238635 9.199 4.188 8.845 0.1816 -0.7263 -0.0967 27354TIP3 H138636 9.241 4.127 8.906 2.3453 -0.0078 -0.7787 27354TIP3 H238637 9.144 4.133 8.789 0.5359 -1.7748 0.5589 27355TIP3 OH238638 11.348 5.007 10.591 -0.1780 0.7623 0.6574 27355TIP3 H138639 11.300 5.081 10.626 -0.2944 1.2227 -0.4131 27355TIP3 H238640 11.391 5.041 10.512 0.6793 -0.0192 0.7558 27356TIP3 OH238641 6.736 0.285 3.669 0.7359 -0.0673 0.2097 27356TIP3 H138642 6.757 0.344 3.597 1.9813 1.2215 1.5789 27356TIP3 H238643 6.641 0.273 3.663 0.6826 0.7927 -1.0441 27357TIP3 OH238644 10.281 3.117 12.584 -0.3709 -0.2500 0.3031 27357TIP3 H138645 10.349 3.056 12.556 1.8985 1.7319 1.1472 27357TIP3 H238646 10.311 3.202 12.554 -2.1988 0.7943 1.2396 27358TIP3 OH238647 8.433 1.750 1.824 -0.3269 0.5045 0.3123 27358TIP3 H138648 8.411 1.774 1.734 -0.6997 0.2842 0.3426 27358TIP3 H238649 8.389 1.666 1.838 0.9623 -0.2235 0.1958 27359TIP3 OH238650 9.812 8.786 4.228 0.1621 0.0377 0.5167 27359TIP3 H138651 9.798 8.744 4.143 0.4491 -0.9341 0.9326 27359TIP3 H238652 9.781 8.722 4.292 -1.7843 1.4819 1.1264 27360TIP3 OH238653 2.948 1.539 4.249 0.5214 -0.0970 0.1753 27360TIP3 H138654 2.857 1.569 4.252 0.3588 -0.5484 -0.1102 27360TIP3 H238655 2.995 1.609 4.203 -0.2112 -1.1162 -2.3224 27361TIP3 OH238656 6.987 10.373 12.034 0.4753 0.0854 -0.2916 27361TIP3 H138657 6.933 10.443 12.071 2.1430 1.9442 -1.1334 27361TIP3 H238658 7.070 10.380 12.081 1.1811 -0.3031 -1.4342 27362TIP3 OH238659 7.951 10.493 1.914 -0.1597 0.1938 -0.5936 27362TIP3 H138660 7.897 10.456 1.984 -0.7935 -1.0094 -1.6829 27362TIP3 H238661 8.034 10.447 1.922 -0.6258 -0.7943 -1.3496 27363TIP3 OH238662 9.787 1.789 12.118 0.6022 -0.1249 -0.2667 27363TIP3 H138663 9.774 1.703 12.158 -2.2160 -0.3969 -1.4951 27363TIP3 H238664 9.700 1.830 12.120 1.2691 1.5814 -2.1236 27364TIP3 OH238665 0.904 6.744 3.537 -0.8491 -0.0130 -0.1930 27364TIP3 H138666 0.969 6.674 3.537 -3.1510 -2.3347 -1.7059 27364TIP3 H238667 0.955 6.824 3.527 1.8437 -1.5596 0.3417 27365TIP3 OH238668 7.254 6.522 0.263 -0.3589 0.2590 0.4837 27365TIP3 H138669 7.217 6.470 0.191 0.1840 -0.6093 0.8226 27365TIP3 H238670 7.188 6.589 0.279 -0.9729 -0.1771 -0.1271 27366TIP3 OH238671 0.153 0.701 2.866 -0.4412 0.2532 -0.6881 27366TIP3 H138672 0.083 0.662 2.813 -0.3086 -0.2512 -0.4958 27366TIP3 H238673 0.113 0.778 2.906 -0.7764 0.1800 -0.8817 27367TIP3 OH238674 2.550 11.477 0.541 0.2055 0.1208 -0.1225 27367TIP3 H138675 2.545 11.571 0.560 1.1966 -0.1899 1.9807 27367TIP3 H238676 2.644 11.460 0.530 0.0123 -0.5916 -0.7679 27368TIP3 OH238677 4.655 5.745 1.503 -1.0689 -0.5649 0.3717 27368TIP3 H138678 4.747 5.721 1.510 -1.3405 -1.3406 1.7484 27368TIP3 H238679 4.617 5.716 1.586 -2.6098 -0.5392 -0.2972 27369TIP3 OH238680 1.117 11.517 9.752 -0.5688 -0.0857 1.1546 27369TIP3 H138681 1.105 11.565 9.671 -1.1260 -0.6646 0.8872 27369TIP3 H238682 1.167 11.439 9.727 -0.3894 -0.0643 1.4348 27370TIP3 OH238683 4.424 10.033 1.488 -0.0481 0.0381 -0.4252 27370TIP3 H138684 4.342 10.012 1.533 0.2921 0.4497 0.3968 27370TIP3 H238685 4.413 10.124 1.461 1.1533 0.9837 2.0261 27371TIP3 OH238686 10.127 1.508 9.946 -0.8992 -0.1236 0.8260 27371TIP3 H138687 10.057 1.556 9.902 0.0237 -0.4224 -1.0876 27371TIP3 H238688 10.206 1.559 9.927 -0.3072 -0.8687 1.2195 27372TIP3 OH238689 9.126 9.458 13.069 0.0540 -0.3329 -0.1228 27372TIP3 H138690 9.185 9.384 13.085 -0.4735 -0.6138 0.5750 27372TIP3 H238691 9.103 9.450 12.976 -0.7853 -1.6416 0.1722 27373TIP3 OH238692 2.221 5.739 3.109 0.5737 -0.3121 -0.3574 27373TIP3 H138693 2.162 5.718 3.037 0.9419 2.9050 -1.7493 27373TIP3 H238694 2.305 5.698 3.085 0.8026 1.0469 -2.0033 27374TIP3 OH238695 2.203 3.362 11.174 -0.0078 -0.2402 0.2787 27374TIP3 H138696 2.259 3.423 11.127 1.7030 -0.9999 1.2593 27374TIP3 H238697 2.168 3.412 11.248 0.2917 -0.0853 0.3139 27375TIP3 OH238698 7.665 7.973 0.912 -0.0698 0.1209 0.4135 27375TIP3 H138699 7.585 8.025 0.900 0.8132 1.8769 1.7782 27375TIP3 H238700 7.653 7.930 0.997 0.6662 0.8523 0.8953 27376TIP3 OH238701 8.886 2.772 11.077 -0.4780 0.0139 0.0078 27376TIP3 H138702 8.891 2.746 11.169 0.1365 -2.3996 -0.6331 27376TIP3 H238703 8.964 2.826 11.062 0.1450 -0.7096 0.5974 27377TIP3 OH238704 5.318 1.849 1.737 0.0987 -0.0305 0.4534 27377TIP3 H138705 5.359 1.819 1.819 2.7448 -3.0731 -1.7440 27377TIP3 H238706 5.259 1.777 1.713 0.3267 0.2364 -0.9510 27378TIP3 OH238707 2.310 0.101 5.603 0.0633 0.3150 0.0912 27378TIP3 H138708 2.214 0.106 5.598 0.1233 1.4614 -0.1237 27378TIP3 H238709 2.333 0.024 5.552 -0.8567 -1.0985 1.6916 27379TIP3 OH238710 3.143 3.312 12.681 -0.4939 0.4127 0.4539 27379TIP3 H138711 3.238 3.306 12.680 -0.4810 -1.5597 3.0762 27379TIP3 H238712 3.115 3.262 12.604 0.5716 0.1258 0.2387 27380TIP3 OH238713 3.826 6.419 12.704 -0.2950 -0.6631 0.1059 27380TIP3 H138714 3.858 6.354 12.642 1.0703 -0.6230 0.7283 27380TIP3 H238715 3.842 6.503 12.660 -0.9722 -0.7047 -0.2183 27381TIP3 OH238716 3.420 1.710 1.884 0.5908 -0.1536 -0.0799 27381TIP3 H138717 3.332 1.676 1.900 0.7481 0.4343 2.4384 27381TIP3 H238718 3.407 1.783 1.825 -0.3620 -1.2424 -1.2765 27382TIP3 OH238719 0.784 0.366 4.285 -0.5626 0.6432 0.0745 27382TIP3 H138720 0.788 0.389 4.192 3.5336 0.3640 -0.0198 27382TIP3 H238721 0.773 0.271 4.286 -0.3357 0.6110 -0.1628 27383TIP3 OH238722 6.880 1.140 2.901 -0.0699 -0.2193 -0.2548 27383TIP3 H138723 6.795 1.148 2.945 0.0587 0.9710 -0.1871 27383TIP3 H238724 6.914 1.055 2.929 -1.1117 -0.5840 -0.0649 27384TIP3 OH238725 4.206 1.408 4.582 -0.2855 -0.4875 0.8866 27384TIP3 H138726 4.251 1.324 4.580 -0.4106 -0.5782 1.7070 27384TIP3 H238727 4.179 1.419 4.673 -1.4578 -0.1876 0.5168 27385TIP3 OH238728 2.261 2.799 2.798 0.1070 0.1154 0.1024 27385TIP3 H138729 2.243 2.799 2.892 1.9999 -0.9768 0.5097 27385TIP3 H238730 2.176 2.781 2.757 -0.2578 -2.3058 1.7373 27386TIP3 OH238731 7.556 10.314 1.824 -0.0114 -0.0619 0.2085 27386TIP3 H138732 7.639 10.316 1.777 -0.0106 0.0212 0.2128 27386TIP3 H238733 7.497 10.265 1.767 -0.3314 1.0196 -0.4180 27387TIP3 OH238734 3.904 4.194 1.168 -0.4326 0.6438 0.1207 27387TIP3 H138735 3.889 4.172 1.260 -1.6967 0.5538 -0.0851 27387TIP3 H238736 3.971 4.132 1.139 -0.2900 0.4307 0.8899 27388TIP3 OH238737 8.300 11.345 11.657 -0.0024 -0.7968 -0.7079 27388TIP3 H138738 8.216 11.393 11.660 0.9309 0.8543 0.7954 27388TIP3 H238739 8.290 11.275 11.721 0.3174 0.4578 0.7744 27389TIP3 OH238740 6.525 8.747 3.262 -0.2265 0.2391 -0.0374 27389TIP3 H138741 6.579 8.765 3.338 0.6631 -0.9949 -0.3501 27389TIP3 H238742 6.518 8.651 3.259 -3.0013 0.3426 0.3790 27390TIP3 OH238743 6.985 3.424 1.453 -0.0752 0.3684 -0.5504 27390TIP3 H138744 7.017 3.355 1.395 0.3685 1.6046 -1.8452 27390TIP3 H238745 6.929 3.478 1.397 -0.1489 1.2390 0.3348 27391TIP3 OH238746 1.833 8.792 3.581 0.2071 -0.1347 0.0983 27391TIP3 H138747 1.914 8.745 3.560 0.5348 0.3087 0.3578 27391TIP3 H238748 1.775 8.772 3.507 0.4913 -0.5938 -0.0075 27392TIP3 OH238749 2.344 6.109 9.095 -0.4601 -0.3463 0.3991 27392TIP3 H138750 2.312 6.020 9.082 0.0286 -0.2685 -1.7259 27392TIP3 H238751 2.301 6.160 9.026 1.7590 0.3920 -0.5065 27393TIP3 OH238752 5.818 1.101 12.005 0.0660 -0.0645 0.0252 27393TIP3 H138753 5.774 1.028 12.049 1.6276 -1.9027 -1.3045 27393TIP3 H238754 5.905 1.104 12.045 0.9732 -0.7721 -1.7998 27394TIP3 OH238755 2.706 0.988 0.335 -1.1057 -0.6495 -0.0519 27394TIP3 H138756 2.778 1.034 0.293 -1.4453 0.2018 0.2688 27394TIP3 H238757 2.683 0.919 0.273 -0.4743 -0.4932 -0.4752 27395TIP3 OH238758 4.905 4.164 11.850 0.0681 0.2143 -0.3621 27395TIP3 H138759 4.830 4.206 11.810 0.1805 0.1225 -0.6697 27395TIP3 H238760 4.882 4.156 11.943 0.0630 0.9797 -0.2949 27396TIP3 OH238761 2.943 5.145 0.261 -0.3696 -0.1888 0.4692 27396TIP3 H138762 2.980 5.065 0.298 -0.3485 -0.1937 0.4385 27396TIP3 H238763 2.993 5.216 0.302 -0.0387 -0.2086 0.1175 27397TIP3 OH238764 9.209 1.723 11.856 -0.3021 -0.3632 0.0733 27397TIP3 H138765 9.218 1.635 11.820 -1.0603 -0.4085 -0.0212 27397TIP3 H238766 9.185 1.778 11.781 0.4436 -0.0224 0.0800 27398TIP3 OH238767 2.286 6.046 12.773 1.3038 0.2057 0.3952 27398TIP3 H138768 2.258 6.060 12.682 0.5629 1.4833 0.7963 27398TIP3 H238769 2.205 6.025 12.820 1.8046 -1.3035 0.6171 27399TIP3 OH238770 0.348 3.359 3.557 0.4533 -0.0465 -0.2259 27399TIP3 H138771 0.270 3.413 3.573 0.0364 -0.6817 -0.0807 27399TIP3 H238772 0.410 3.386 3.624 0.1242 0.0239 0.0551 27400TIP3 OH238773 7.958 5.275 11.575 -0.5718 -0.3820 -0.1624 27400TIP3 H138774 7.957 5.180 11.567 0.1345 -0.4013 -0.0858 27400TIP3 H238775 7.988 5.291 11.664 -0.4924 -0.0797 -0.2441 27401TIP3 OH238776 6.116 4.046 2.811 0.2113 0.1271 0.5479 27401TIP3 H138777 6.061 4.057 2.888 -0.7347 0.0757 -0.1026 27401TIP3 H238778 6.069 3.984 2.756 -0.2261 1.7327 -1.0160 27402TIP3 OH238779 2.422 1.816 13.354 -0.1828 0.4323 0.5044 27402TIP3 H138780 2.366 1.742 13.333 -1.1901 0.6659 2.1661 27402TIP3 H238781 2.408 1.831 13.447 2.9212 0.3095 1.1139 27403TIP3 OH238782 2.506 1.375 1.878 -0.6705 0.2235 -0.6646 27403TIP3 H138783 2.565 1.387 1.952 0.5901 2.3211 -1.9143 27403TIP3 H238784 2.532 1.291 1.839 0.1017 0.1631 -0.0267 27404TIP3 OH238785 5.458 1.652 3.922 -0.2394 0.2967 -0.7360 27404TIP3 H138786 5.441 1.742 3.896 0.4374 0.5683 -0.2462 27404TIP3 H238787 5.371 1.615 3.938 -0.4793 1.1304 -0.0634 27405TIP3 OH238788 0.232 10.974 4.566 -0.3376 1.0106 -0.2954 27405TIP3 H138789 0.273 10.912 4.506 0.0385 -0.1152 1.0640 27405TIP3 H238790 0.139 10.968 4.547 -0.2923 0.1004 -0.2516 27406TIP3 OH238791 7.071 4.558 4.971 0.0716 0.0743 0.2750 27406TIP3 H138792 7.001 4.504 5.007 0.5710 -0.6927 0.1204 27406TIP3 H238793 7.029 4.608 4.901 -0.6681 0.8045 1.2247 27407TIP3 OH238794 4.343 2.659 0.215 -0.3324 -0.1542 0.1171 27407TIP3 H138795 4.273 2.616 0.166 -0.0633 -1.7329 1.0487 27407TIP3 H238796 4.422 2.613 0.187 -0.0302 -0.2359 1.0999 27408TIP3 OH238797 4.986 3.000 0.623 0.1207 -0.3529 -0.2740 27408TIP3 H138798 5.055 3.005 0.688 0.6765 1.7136 -0.9474 27408TIP3 H238799 4.941 3.084 0.629 -0.3352 -0.4387 -1.9652 27409TIP3 OH238800 4.429 4.995 2.273 -0.1471 0.0551 -1.0852 27409TIP3 H138801 4.514 4.996 2.317 0.6090 -0.6676 -2.4754 27409TIP3 H238802 4.447 4.958 2.187 -1.8295 0.1656 -1.5131 27410TIP3 OH238803 3.633 10.040 11.391 0.6168 0.3358 0.1889 27410TIP3 H138804 3.703 10.031 11.326 -0.7405 1.1084 -1.4795 27410TIP3 H238805 3.637 10.132 11.416 0.2151 0.3829 0.0836 27411TIP3 OH238806 4.612 4.538 5.004 0.0526 0.4971 -0.3368 27411TIP3 H138807 4.565 4.601 5.058 0.0846 0.1292 0.1290 27411TIP3 H238808 4.699 4.533 5.044 0.6994 1.6394 -1.5630 27412TIP3 OH238809 1.952 0.126 0.594 1.0850 -0.2769 -0.4762 27412TIP3 H138810 1.892 0.052 0.596 1.0332 -0.2392 -0.6544 27412TIP3 H238811 1.905 0.194 0.546 1.9691 -0.8435 -2.2194 27413TIP3 OH238812 1.461 9.300 0.113 -0.1355 -1.0521 -0.0493 27413TIP3 H138813 1.420 9.337 0.192 0.6242 0.9185 -0.5231 27413TIP3 H238814 1.472 9.375 0.055 3.5800 -1.5373 -0.1973 27414TIP3 OH238815 10.162 5.043 0.731 0.1759 -0.5199 -0.3718 27414TIP3 H138816 10.108 5.061 0.808 0.3126 -0.5245 -0.2739 27414TIP3 H238817 10.169 4.948 0.727 0.1728 -0.5196 -0.3864 27415TIP3 OH238818 9.211 4.633 2.732 -0.0229 -0.2464 0.3354 27415TIP3 H138819 9.280 4.578 2.693 -0.6957 -0.0591 -1.1711 27415TIP3 H238820 9.129 4.590 2.707 -0.5388 1.0883 -0.3463 27416TIP3 OH238821 7.254 2.125 10.892 0.2322 -0.3593 0.4967 27416TIP3 H138822 7.292 2.129 10.980 0.4389 0.8722 0.3721 27416TIP3 H238823 7.319 2.079 10.839 0.2372 -0.8434 0.9159 27417TIP3 OH238824 5.233 4.852 3.059 -0.1982 0.0409 -0.2976 27417TIP3 H138825 5.207 4.788 3.125 -0.3779 0.7807 0.3666 27417TIP3 H238826 5.158 4.910 3.051 0.6491 1.2943 0.5232 27418TIP3 OH238827 1.929 1.711 12.423 0.0907 -1.0207 -0.3498 27418TIP3 H138828 1.931 1.636 12.363 -2.4598 -0.9364 -0.6431 27418TIP3 H238829 1.900 1.784 12.370 -0.6557 -0.5826 0.6238 27419TIP3 OH238830 6.365 4.027 10.604 -0.1370 0.4671 0.0233 27419TIP3 H138831 6.323 3.955 10.557 0.7762 0.2458 -0.4668 27419TIP3 H238832 6.369 4.098 10.540 -1.2247 1.0459 0.5664 27420TIP3 OH238833 7.176 3.612 2.678 0.4572 -0.5394 0.6914 27420TIP3 H138834 7.086 3.627 2.650 1.0716 1.1642 -0.5756 27420TIP3 H238835 7.191 3.676 2.747 1.2001 0.4574 -0.3534 27421TIP3 OH238836 5.322 10.912 1.265 -0.1416 0.0021 0.0361 27421TIP3 H138837 5.248 10.972 1.255 -0.3783 0.4567 3.2439 27421TIP3 H238838 5.282 10.829 1.292 0.4366 -0.2549 0.1230 27422TIP3 OH238839 4.544 2.982 2.560 -0.4964 -0.1831 0.5556 27422TIP3 H138840 4.499 2.976 2.476 -1.6876 -2.3261 1.2910 27422TIP3 H238841 4.546 2.893 2.594 1.1886 0.3959 2.2077 27423TIP3 OH238842 4.957 10.571 4.375 0.7235 -0.5331 -0.0066 27423TIP3 H138843 4.938 10.501 4.312 -0.0225 0.0969 -0.5056 27423TIP3 H238844 4.896 10.641 4.351 1.6828 0.4181 0.2737 27424TIP3 OH238845 10.651 5.956 2.681 -0.5615 0.0391 0.2504 27424TIP3 H138846 10.741 5.974 2.709 -0.8192 0.7239 0.6735 27424TIP3 H238847 10.649 5.979 2.588 0.3611 -2.4749 -0.4669 27425TIP3 OH238848 3.920 4.827 10.513 0.4591 0.1870 0.2674 27425TIP3 H138849 3.885 4.823 10.424 1.8626 2.5599 -0.4931 27425TIP3 H238850 4.014 4.807 10.502 0.6144 0.3485 1.2489 27426TIP3 OH238851 6.424 8.320 2.586 0.2352 -0.0497 0.0605 27426TIP3 H138852 6.474 8.360 2.514 0.9353 -2.3896 -0.8503 27426TIP3 H238853 6.470 8.347 2.665 2.0212 -0.7850 -0.6625 27427TIP3 OH238854 0.696 0.775 0.163 -0.4358 -0.0336 0.0892 27427TIP3 H138855 0.614 0.725 0.163 -0.4443 -0.0199 -0.0952 27427TIP3 H238856 0.757 0.722 0.112 -0.7039 0.5604 -0.8710 27428TIP3 OH238857 5.483 2.236 10.089 0.2024 -0.3901 0.1303 27428TIP3 H138858 5.520 2.219 10.002 -1.5236 -1.6858 -0.3938 27428TIP3 H238859 5.559 2.235 10.148 1.1738 -1.5751 -1.0839 27429TIP3 OH238860 8.203 3.975 3.869 -0.4641 -0.1902 0.2149 27429TIP3 H138861 8.259 4.051 3.848 0.2026 0.2499 3.0757 27429TIP3 H238862 8.117 4.013 3.886 -1.1361 -0.6012 -1.9473 27430TIP3 OH238863 4.179 9.357 0.519 -0.1304 0.6222 -0.1855 27430TIP3 H138864 4.204 9.405 0.440 0.4068 -0.9998 -1.0425 27430TIP3 H238865 4.146 9.273 0.487 -0.8391 0.3134 1.2715 27431TIP3 OH238866 1.421 0.347 3.577 -0.0692 0.2221 0.0057 27431TIP3 H138867 1.473 0.403 3.520 -0.3923 0.0954 -0.4193 27431TIP3 H238868 1.402 0.402 3.654 -1.2129 1.0475 -0.8326 27432TIP3 OH238869 0.137 3.161 1.493 0.4195 0.4167 -0.2721 27432TIP3 H138870 0.230 3.144 1.476 0.8795 1.0871 1.4168 27432TIP3 H238871 0.137 3.235 1.553 -1.1800 -0.2308 0.5806 27433TIP3 OH238872 5.505 0.476 10.175 0.1035 -0.0698 -0.1804 27433TIP3 H138873 5.505 0.567 10.145 -0.5159 -0.2675 -0.7804 27433TIP3 H238874 5.455 0.478 10.257 1.1356 0.3317 0.4665 27434TIP3 OH238875 5.088 10.013 1.413 0.5716 0.1725 -0.1190 27434TIP3 H138876 5.136 9.931 1.395 -0.3176 -0.2450 -0.6563 27434TIP3 H238877 5.012 10.009 1.356 -1.7349 -0.5874 2.7751 27435TIP3 OH238878 7.362 0.995 0.196 -0.4058 0.3636 -0.0388 27435TIP3 H138879 7.446 1.027 0.165 -0.5888 2.2473 1.2714 27435TIP3 H238880 7.371 0.900 0.195 1.8512 0.5189 0.3570 27436TIP3 OH238881 1.388 4.629 12.202 0.0275 -0.0232 0.4394 27436TIP3 H138882 1.318 4.607 12.140 -0.0579 0.6063 0.3079 27436TIP3 H238883 1.469 4.615 12.152 -0.0493 0.8243 0.0578 27437TIP3 OH238884 4.261 1.382 0.064 0.1563 -0.2110 0.5408 27437TIP3 H138885 4.323 1.440 0.106 1.5410 -1.0850 -0.2210 27437TIP3 H238886 4.314 1.327 0.006 -1.6211 1.0361 -2.5106 27438TIP3 OH238887 4.025 11.249 1.654 0.0784 -0.9049 0.0309 27438TIP3 H138888 4.018 11.328 1.709 1.7112 -0.7442 0.0538 27438TIP3 H238889 4.023 11.282 1.564 -2.9808 -1.1997 -0.1162 27439TIP3 OH238890 6.769 6.061 4.761 -0.0098 -0.4933 0.2263 27439TIP3 H138891 6.789 6.057 4.668 0.0515 -0.1022 0.2242 27439TIP3 H238892 6.753 5.970 4.786 1.5699 -0.7992 0.1824 27440TIP3 OH238893 8.863 2.144 3.590 -0.0514 -0.4355 -0.2512 27440TIP3 H138894 8.906 2.220 3.631 1.6605 -1.2127 -0.4858 27440TIP3 H238895 8.917 2.069 3.617 -1.1761 -1.4608 -0.7547 27441TIP3 OH238896 1.899 5.416 3.368 0.3691 -0.4442 -0.2025 27441TIP3 H138897 1.924 5.457 3.450 0.1495 0.3296 -0.5101 27441TIP3 H238898 1.879 5.325 3.391 -0.4153 -0.0469 0.7270 27442TIP3 OH238899 8.766 2.581 0.815 -0.5600 0.5030 -0.7452 27442TIP3 H138900 8.713 2.533 0.752 0.8550 -0.7660 -1.0326 27442TIP3 H238901 8.856 2.556 0.794 -0.0456 -0.6222 2.2643 27443TIP3 OH238902 4.974 1.136 10.863 -0.8159 0.3461 -0.1869 27443TIP3 H138903 5.019 1.213 10.828 0.7415 0.5353 1.9919 27443TIP3 H238904 5.043 1.070 10.869 -0.7774 0.5308 2.9543 27444TIP3 OH238905 10.703 4.793 13.434 0.1407 -0.2190 0.0802 27444TIP3 H138906 10.629 4.781 13.374 -0.1207 2.3306 -0.2459 27444TIP3 H238907 10.780 4.775 13.380 -0.0003 3.4212 -1.6490 27445TIP3 OH238908 7.214 0.961 11.991 -0.1893 -0.0941 -0.1627 27445TIP3 H138909 7.273 0.888 12.012 0.6262 0.5314 -0.1972 27445TIP3 H238910 7.257 1.038 12.030 -2.3253 0.0242 2.1704 27446TIP3 OH238911 10.920 4.863 1.949 0.1637 0.4557 0.0968 27446TIP3 H138912 10.952 4.781 1.912 -1.5015 -1.1005 1.8853 27446TIP3 H238913 10.982 4.886 2.017 -0.3016 -0.3445 0.8115 27447TIP3 OH238914 1.884 1.350 13.392 -0.1563 0.2541 -0.5503 27447TIP3 H138915 1.956 1.309 13.344 0.0534 0.2191 -0.2053 27447TIP3 H238916 1.909 1.442 13.399 0.8936 -0.1274 1.4269 27448TIP3 OH238917 7.454 3.532 3.292 -0.2898 -0.0609 0.1744 27448TIP3 H138918 7.414 3.462 3.240 0.1539 -0.0472 -0.1951 27448TIP3 H238919 7.537 3.494 3.321 0.2800 0.5518 -0.6107 27449TIP3 OH238920 4.858 10.765 12.703 0.2470 0.2466 -0.1492 27449TIP3 H138921 4.887 10.805 12.622 0.6829 -0.0836 -0.1588 27449TIP3 H238922 4.840 10.839 12.761 -1.2841 0.5357 -0.9457 27450TIP3 OH238923 4.339 4.794 11.586 0.9494 0.0276 -0.7145 27450TIP3 H138924 4.383 4.733 11.645 -0.1904 0.6805 0.8626 27450TIP3 H238925 4.263 4.746 11.554 -1.3387 1.2469 2.4067 27451TIP3 OH238926 3.796 5.000 1.626 0.0842 0.3679 -0.0669 27451TIP3 H138927 3.882 4.973 1.658 -0.1865 -1.3844 -0.6987 27451TIP3 H238928 3.789 5.092 1.651 2.7422 0.9954 -1.3137 27452TIP3 OH238929 7.080 2.433 4.642 0.0897 -0.0706 -0.2262 27452TIP3 H138930 7.045 2.430 4.553 -0.5901 0.0576 0.0292 27452TIP3 H238931 7.013 2.479 4.693 1.3412 1.6500 -0.0415 27453TIP3 OH238932 11.372 5.173 3.874 -0.0773 -0.0733 -0.1247 27453TIP3 H138933 11.442 5.138 3.819 -0.9556 -1.5092 -0.3732 27453TIP3 H238934 11.294 5.125 3.848 -0.6357 -0.4319 1.9698 27454TIP3 OH238935 5.153 9.282 1.626 0.6567 0.2180 -0.1189 27454TIP3 H138936 5.245 9.301 1.610 0.8579 -0.1328 0.5856 27454TIP3 H238937 5.107 9.318 1.550 1.1533 2.1691 0.4640 27455TIP3 OH238938 3.380 2.546 1.710 0.2225 0.3421 0.0227 27455TIP3 H138939 3.334 2.509 1.634 -0.2326 0.8441 0.0450 27455TIP3 H238940 3.354 2.638 1.710 2.7577 1.1512 -1.1182 27456TIP3 OH238941 10.898 8.214 11.915 0.7005 -0.2935 0.3513 27456TIP3 H138942 10.826 8.242 11.972 -0.6478 0.3292 -1.5641 27456TIP3 H238943 10.977 8.246 11.959 -0.3973 1.7192 0.9981 27457TIP3 OH238944 3.688 7.258 0.890 -0.4442 -0.1145 -0.2499 27457TIP3 H138945 3.667 7.320 0.960 0.7368 0.5135 -0.4182 27457TIP3 H238946 3.781 7.238 0.902 -0.0371 0.5218 -1.9919 27458TIP3 OH238947 3.362 8.642 2.218 0.6803 1.2176 0.1000 27458TIP3 H138948 3.368 8.604 2.130 1.5550 -0.5622 0.8800 27458TIP3 H238949 3.285 8.599 2.257 1.6444 0.2406 0.9768 27459TIP3 OH238950 8.107 0.737 1.762 0.9066 -0.5300 -0.4085 27459TIP3 H138951 8.184 0.742 1.704 0.1057 -1.1505 -1.5605 27459TIP3 H238952 8.033 0.727 1.702 -0.2709 1.5950 0.5957 27460TIP3 OH238953 2.756 6.336 2.685 0.0569 0.0692 -1.0479 27460TIP3 H138954 2.772 6.277 2.759 0.9176 1.7737 0.2091 27460TIP3 H238955 2.684 6.296 2.637 -2.2920 0.0768 2.1093 27461TIP3 OH238956 8.936 3.864 0.365 -0.3047 0.1664 -0.3028 27461TIP3 H138957 8.954 3.825 0.280 -2.2262 -3.4765 0.7481 27461TIP3 H238958 8.927 3.958 0.348 0.5639 -0.2766 -3.8308 27462TIP3 OH238959 10.584 7.479 12.481 0.0471 0.1116 0.1106 27462TIP3 H138960 10.672 7.444 12.472 0.3712 1.0534 -0.5374 27462TIP3 H238961 10.597 7.571 12.502 -0.7851 -0.0816 1.6230 27463TIP3 OH238962 2.330 0.365 4.102 0.1446 -0.1104 -0.2788 27463TIP3 H138963 2.235 0.357 4.103 0.0934 0.2659 1.5668 27463TIP3 H238964 2.355 0.366 4.194 1.9756 -0.5157 -0.7265 27464TIP3 OH238965 2.085 10.378 3.972 0.2684 -0.4619 0.8495 27464TIP3 H138966 2.107 10.452 3.916 1.1722 -0.0912 1.6799 27464TIP3 H238967 2.013 10.334 3.926 0.8694 -0.0710 -0.5099 27465TIP3 OH238968 9.763 5.946 13.197 0.0056 -0.3531 -0.5199 27465TIP3 H138969 9.724 5.859 13.207 1.0544 -0.9035 -1.1243 27465TIP3 H238970 9.709 6.002 13.254 -1.3757 -1.1624 -0.9656 27466TIP3 OH238971 10.046 4.136 11.258 0.4423 0.1494 0.1610 27466TIP3 H138972 10.023 4.050 11.225 1.0225 0.9242 -2.5613 27466TIP3 H238973 10.140 4.131 11.275 0.6425 0.4561 -0.8129 27467TIP3 OH238974 8.220 2.282 13.062 -0.0772 -0.3599 -0.4790 27467TIP3 H138975 8.218 2.214 13.130 -0.4832 -1.0511 -1.1680 27467TIP3 H238976 8.203 2.235 12.980 0.4969 0.4497 -1.0752 27468TIP3 OH238977 2.180 3.499 3.035 0.3272 0.1558 -0.2842 27468TIP3 H138978 2.113 3.565 3.056 -0.6106 -0.7464 -0.3404 27468TIP3 H238979 2.153 3.464 2.950 0.7817 -0.3203 -0.2379 27469TIP3 OH238980 6.019 0.103 0.362 0.3034 0.1792 -0.1719 27469TIP3 H138981 5.951 0.036 0.375 -1.1050 1.6264 0.2991 27469TIP3 H238982 6.093 0.055 0.326 -1.6330 -1.2068 -2.6450 27470TIP3 OH238983 5.479 1.318 2.676 0.1503 -0.1672 -0.5671 27470TIP3 H138984 5.550 1.266 2.714 -1.2677 -0.7306 1.4573 27470TIP3 H238985 5.508 1.409 2.687 0.1611 -0.3465 1.2157 27471TIP3 OH238986 4.593 11.020 3.814 0.2501 0.5494 -0.2589 27471TIP3 H138987 4.672 10.968 3.828 -0.2939 -0.7838 -1.8387 27471TIP3 H238988 4.593 11.084 3.885 2.1714 -0.1181 0.3881 27472TIP3 OH238989 8.773 10.657 0.860 -0.5536 -0.0714 -0.4654 27472TIP3 H138990 8.776 10.629 0.951 -3.2714 -0.9731 -0.5624 27472TIP3 H238991 8.787 10.752 0.863 1.1036 -0.3238 0.6701 27473TIP3 OH238992 3.964 8.900 13.062 0.5367 -0.0623 0.1375 27473TIP3 H138993 3.873 8.908 13.033 0.6828 -2.3328 -1.2794 27473TIP3 H238994 3.966 8.818 13.112 1.7653 -0.0296 0.1745 27474TIP3 OH238995 8.004 1.450 4.209 0.4110 0.2188 -0.2236 27474TIP3 H138996 8.045 1.464 4.294 3.2066 0.0390 -1.4405 27474TIP3 H238997 7.969 1.361 4.213 3.3368 -1.0215 -0.2480 27475TIP3 OH238998 5.149 6.809 2.494 -0.1526 0.0878 0.3295 27475TIP3 H138999 5.072 6.780 2.444 -0.4245 -0.1527 0.8785 27475TIP3 H239000 5.112 6.848 2.574 0.3306 -1.9753 1.6308 27476TIP3 OH239001 4.910 5.079 12.300 -0.4087 0.1360 -0.8776 27476TIP3 H139002 4.881 5.028 12.376 0.3430 -0.3427 -0.9026 27476TIP3 H239003 4.990 5.122 12.330 0.0796 -0.3245 -1.4934 27477TIP3 OH239004 4.960 6.358 3.004 -0.4200 -0.0423 0.1703 27477TIP3 H139005 5.044 6.400 3.023 -0.6803 0.5568 0.0171 27477TIP3 H239006 4.964 6.337 2.910 -1.3443 2.1257 -0.4169 27478TIP3 OH239007 9.198 6.205 9.269 0.5195 -0.7691 -0.2726 27478TIP3 H139008 9.239 6.290 9.256 -2.5484 1.0914 1.0362 27478TIP3 H239009 9.186 6.170 9.181 -1.3841 1.8940 -1.1755 27479TIP3 OH239010 0.682 1.986 1.855 0.1670 0.2606 0.6431 27479TIP3 H139011 0.715 2.031 1.777 -1.2771 0.9609 0.3995 27479TIP3 H239012 0.649 2.056 1.911 -1.8413 -0.4122 0.3945 27480TIP3 OH239013 8.996 5.804 4.747 0.2220 0.6985 0.2013 27480TIP3 H139014 9.070 5.853 4.712 0.1105 -0.9956 -2.7342 27480TIP3 H239015 8.920 5.839 4.701 0.0450 -1.4915 -1.3462 27481TIP3 OH239016 6.750 11.047 12.704 0.1586 -0.0632 -0.2988 27481TIP3 H139017 6.661 11.012 12.700 0.3298 -0.6706 0.6812 27481TIP3 H239018 6.802 10.985 12.653 0.3722 -0.9929 0.9954 27482TIP3 OH239019 10.092 11.172 10.386 -0.0936 0.1382 -0.6226 27482TIP3 H139020 10.088 11.248 10.445 -0.7290 0.3185 -0.8848 27482TIP3 H239021 10.089 11.210 10.298 0.1703 -0.1629 -0.7633 27483TIP3 OH239022 6.872 2.269 11.386 0.1326 0.1200 0.3870 27483TIP3 H139023 6.891 2.274 11.292 1.3230 2.8050 0.6852 27483TIP3 H239024 6.833 2.353 11.407 -0.6415 -0.6436 2.2470 27484TIP3 OH239025 0.201 8.412 10.044 0.3962 0.0341 0.4231 27484TIP3 H139026 0.156 8.430 10.127 1.2950 0.6023 0.7990 27484TIP3 H239027 0.292 8.438 10.060 0.4569 0.7597 -0.9371 27485TIP3 OH239028 9.371 10.307 3.552 0.3590 -0.3980 -0.5563 27485TIP3 H139029 9.333 10.395 3.544 -0.2289 -0.7638 -2.3737 27485TIP3 H239030 9.457 10.321 3.591 0.3781 1.0322 -1.0556 27486TIP3 OH239031 1.681 1.605 10.116 0.3199 -0.3110 0.2929 27486TIP3 H139032 1.751 1.622 10.053 0.2093 -1.7518 -0.2446 27486TIP3 H239033 1.712 1.531 10.167 0.7640 1.3064 2.5506 27487TIP3 OH239034 11.521 7.059 4.066 0.1781 -0.5613 -0.3857 27487TIP3 H139035 11.486 7.140 4.030 1.7025 -0.5509 -2.0123 27487TIP3 H239036 11.446 7.015 4.105 -0.9462 0.9582 -0.7507 27488TIP3 OH239037 3.793 1.558 3.702 -0.4299 0.4999 -0.0674 27488TIP3 H139038 3.802 1.535 3.794 -1.6402 0.1645 -0.0251 27488TIP3 H239039 3.840 1.488 3.655 0.1898 0.6754 0.2822 27489TIP3 OH239040 1.041 0.013 2.938 -0.2821 -0.6309 -0.0217 27489TIP3 H139041 0.975 0.069 2.897 -0.2666 -1.4671 -1.2109 27489TIP3 H239042 1.106 0.075 2.972 -1.1874 0.1541 0.3333 27490TIP3 OH239043 6.013 9.881 0.585 0.7523 -0.2759 0.6219 27490TIP3 H139044 5.998 9.791 0.613 1.0562 0.0556 1.9424 27490TIP3 H239045 6.073 9.917 0.652 -0.5498 1.3431 0.9793 27491TIP3 OH239046 0.080 1.164 13.528 -0.6785 -0.2513 -0.2069 27491TIP3 H139047 0.148 1.128 13.584 -1.3500 0.4347 1.0852 27491TIP3 H239048 0.034 1.087 13.494 -0.8263 -0.6760 0.9120 27492TIP3 OH239049 0.391 4.880 8.709 0.2175 -0.0530 -0.0548 27492TIP3 H139050 0.331 4.876 8.783 0.8470 -0.4357 0.4413 27492TIP3 H239051 0.371 4.801 8.658 0.6798 -0.4800 0.4140 27493TIP3 OH239052 9.902 1.529 1.518 -0.3020 -0.5080 -0.4750 27493TIP3 H139053 9.831 1.591 1.535 -0.2517 -0.6315 0.2194 27493TIP3 H239054 9.879 1.451 1.570 0.7764 -0.2206 0.4834 27494TIP3 OH239055 0.806 3.173 13.440 0.1259 0.3748 0.0304 27494TIP3 H139056 0.753 3.211 13.369 -1.7217 -0.5443 0.8474 27494TIP3 H239057 0.847 3.096 13.401 -1.6738 -0.6980 0.1592 27495TIP3 OH239058 6.725 1.650 1.545 -0.1551 0.3545 0.2641 27495TIP3 H139059 6.658 1.639 1.477 1.7624 1.6587 -1.9501 27495TIP3 H239060 6.735 1.562 1.583 -0.4918 -0.6839 -1.9225 27496TIP3 OH239061 9.730 7.250 2.491 0.7424 0.7534 -0.3841 27496TIP3 H139062 9.688 7.330 2.523 0.9731 0.3592 0.9424 27496TIP3 H239063 9.669 7.180 2.514 1.5814 0.3074 0.5361 27497TIP3 OH239064 11.099 0.983 1.714 -0.6901 0.0018 0.0377 27497TIP3 H139065 11.023 0.939 1.675 -0.5443 -0.4889 0.2981 27497TIP3 H239066 11.139 0.916 1.769 -0.4111 0.4398 0.3706 27498TIP3 OH239067 5.499 7.624 2.528 -0.2225 -0.2476 0.3845 27498TIP3 H139068 5.591 7.618 2.552 0.0133 -0.6708 -0.5862 27498TIP3 H239069 5.467 7.534 2.534 0.1313 -0.5852 -1.9060 27499TIP3 OH239070 7.261 4.057 0.664 0.2326 0.0174 0.2292 27499TIP3 H139071 7.215 3.991 0.716 -0.2605 -0.1702 -0.4310 27499TIP3 H239072 7.194 4.091 0.604 0.6554 0.6197 0.0901 27500TIP3 OH239073 1.426 3.251 3.602 0.0280 0.0317 -0.5393 27500TIP3 H139074 1.479 3.329 3.584 -0.9536 0.5443 -1.2921 27500TIP3 H239075 1.336 3.281 3.591 -0.4360 -0.8370 0.6612 27501TIP3 OH239076 2.675 4.866 11.183 -0.1240 0.2135 0.5914 27501TIP3 H139077 2.769 4.872 11.200 -0.2386 0.6927 1.0643 27501TIP3 H239078 2.667 4.887 11.090 0.4789 -2.2073 -0.0917 27502TIP3 OH239079 2.870 1.891 2.429 0.2463 0.0741 0.8731 27502TIP3 H139080 2.778 1.882 2.406 0.1360 0.0470 1.3217 27502TIP3 H239081 2.891 1.982 2.408 0.9051 -0.6512 -2.0186 27503TIP3 OH239082 1.570 2.259 1.024 0.0037 -0.5034 -0.3049 27503TIP3 H139083 1.637 2.298 0.967 -1.6347 -0.1295 -2.0955 27503TIP3 H239084 1.581 2.304 1.108 1.4708 0.1019 -0.7856 27504TIP3 OH239085 8.165 0.014 2.952 0.3713 -0.0805 -0.5089 27504TIP3 H139086 8.107 0.090 2.944 0.8310 0.3028 -0.2357 27504TIP3 H239087 8.197 -0.002 2.864 0.4313 0.1721 -0.5340 27505TIP3 OH239088 2.603 4.397 8.859 -0.3619 -0.4002 -0.1979 27505TIP3 H139089 2.611 4.492 8.865 -1.9467 -0.1301 -1.5948 27505TIP3 H239090 2.523 4.377 8.907 -0.5039 -0.9080 -0.6373 27506TIP3 OH239091 5.350 2.895 0.312 -0.0605 0.1106 -0.1607 27506TIP3 H139092 5.373 2.965 0.373 0.7579 0.1654 -0.5235 27506TIP3 H239093 5.271 2.927 0.268 -0.9318 -0.1286 1.1724 27507TIP3 OH239094 4.853 2.227 9.638 -0.9844 -0.2796 -0.4155 27507TIP3 H139095 4.759 2.222 9.620 -1.2296 3.4672 -1.0109 27507TIP3 H239096 4.889 2.274 9.563 1.5340 -2.0326 -0.4371 27508TIP3 OH239097 0.193 4.781 1.091 0.2784 0.4208 -0.0183 27508TIP3 H139098 0.224 4.842 1.158 0.8604 -1.1764 1.2222 27508TIP3 H239099 0.265 4.719 1.080 -0.9648 -1.0972 0.0904 27509TIP3 OH239100 9.187 3.595 3.007 0.0000 0.8058 0.2739 27509TIP3 H139101 9.110 3.562 3.053 -0.3497 2.0943 0.6618 27509TIP3 H239102 9.227 3.656 3.068 0.9268 0.7026 -0.2086 27510TIP3 OH239103 2.308 7.220 3.523 0.6756 -0.4734 0.1847 27510TIP3 H139104 2.241 7.152 3.521 -0.0440 0.2408 -0.2372 27510TIP3 H239105 2.294 7.266 3.605 -0.7076 0.9878 -0.8062 27511TIP3 OH239106 3.739 4.031 10.931 -0.0713 0.2596 -0.3127 27511TIP3 H139107 3.766 4.120 10.906 1.8091 -0.5882 -1.5447 27511TIP3 H239108 3.821 3.988 10.956 -0.9052 -1.2405 -0.0704 27512TIP3 OH239109 8.467 7.221 11.844 0.1666 -0.3192 -0.0710 27512TIP3 H139110 8.375 7.206 11.866 -0.0425 -1.1937 -1.4224 27512TIP3 H239111 8.514 7.200 11.924 -0.7471 -0.7013 0.3877 27513TIP3 OH239112 1.537 4.287 1.041 0.0308 -0.2528 0.0132 27513TIP3 H139113 1.519 4.236 0.962 2.3735 -1.0667 -0.0502 27513TIP3 H239114 1.516 4.377 1.017 -3.3263 -0.9459 -0.1467 27514TIP3 OH239115 8.752 9.098 11.214 0.1783 -0.1369 -0.4379 27514TIP3 H139116 8.748 9.186 11.175 1.8749 -0.2839 -1.0322 27514TIP3 H239117 8.816 9.051 11.160 -1.4535 -2.0976 -0.7528 27515TIP3 OH239118 2.790 2.639 10.151 0.0579 -0.1302 0.4492 27515TIP3 H139119 2.788 2.592 10.234 -0.6914 -2.6554 -0.8914 27515TIP3 H239120 2.875 2.683 10.151 -0.1407 0.3917 2.7408 27516TIP3 OH239121 1.158 10.761 3.974 -0.1545 0.6101 -0.5176 27516TIP3 H139122 1.080 10.744 3.921 -0.5654 2.6552 -0.6527 27516TIP3 H239123 1.136 10.726 4.061 -0.2379 -1.0022 -1.1545 27517TIP3 OH239124 3.728 2.039 0.802 -0.5986 -0.5606 -0.3196 27517TIP3 H139125 3.718 2.085 0.719 -0.6513 -1.1833 -0.6634 27517TIP3 H239126 3.823 2.034 0.816 -0.6100 0.7975 0.3759 27518TIP3 OH239127 8.196 2.034 10.684 0.4678 0.1916 -0.0505 27518TIP3 H139128 8.186 2.097 10.756 -0.7563 -0.9300 0.8029 27518TIP3 H239129 8.291 2.023 10.675 0.6539 0.8799 0.9051 27519TIP3 OH239130 0.846 4.351 13.427 1.0854 0.0240 0.7278 27519TIP3 H139131 0.817 4.402 13.503 0.5192 2.4101 -0.9669 27519TIP3 H239132 0.810 4.264 13.442 -2.4564 1.4206 1.3732 27520TIP3 OH239133 1.851 3.473 13.352 -0.2258 -0.5356 -0.1822 27520TIP3 H139134 1.945 3.468 13.367 -0.3334 -0.2140 0.6532 27520TIP3 H239135 1.829 3.566 13.362 -1.1050 -0.9719 2.7825 27521TIP3 OH239136 1.516 11.291 0.561 -0.3028 0.5509 0.1710 27521TIP3 H139137 1.462 11.229 0.610 0.2430 -0.0941 -0.0248 27521TIP3 H239138 1.476 11.376 0.577 0.3481 0.4903 2.4440 27522TIP3 OH239139 6.415 3.131 3.309 -0.2099 0.3304 0.2053 27522TIP3 H139140 6.350 3.187 3.353 0.0010 0.6453 0.1240 27522TIP3 H239141 6.434 3.062 3.372 0.5277 1.1081 0.8540 27523TIP3 OH239142 5.524 11.512 13.264 -0.1255 0.1571 -0.0936 27523TIP3 H139143 5.470 11.433 13.261 1.1782 -0.7628 -0.2393 27523TIP3 H239144 5.521 11.547 13.174 -0.9820 0.4922 0.0535 27524TIP3 OH239145 6.180 1.641 9.580 0.2679 0.0410 0.2762 27524TIP3 H139146 6.152 1.722 9.537 -3.5070 -2.6201 -2.9216 27524TIP3 H239147 6.133 1.640 9.663 -1.5448 0.1403 -0.7120 27525TIP3 OH239148 2.358 10.492 12.096 -0.1146 0.0957 1.4498 27525TIP3 H139149 2.410 10.570 12.076 0.5711 -0.0679 2.5555 27525TIP3 H239150 2.289 10.493 12.029 1.4996 0.1078 -0.3080 27526TIP3 OH239151 7.308 8.525 2.092 -0.7790 -0.7132 0.0685 27526TIP3 H139152 7.264 8.440 2.092 0.8716 -1.6156 1.4254 27526TIP3 H239153 7.362 8.525 2.013 -0.6717 -0.9763 0.1421 27527TIP3 OH239154 8.857 1.954 3.208 0.3356 -0.4561 0.7705 27527TIP3 H139155 8.936 1.995 3.173 0.2909 0.1617 1.3758 27527TIP3 H239156 8.889 1.881 3.261 0.4572 -0.6701 0.4074 27528TIP3 OH239157 2.307 5.482 1.210 0.4106 -0.5502 -1.0659 27528TIP3 H139158 2.232 5.514 1.161 1.0352 -0.4536 -1.9923 27528TIP3 H239159 2.309 5.535 1.290 -0.0271 -0.0003 -1.4176 27529TIP3 OH239160 3.906 8.928 1.319 0.3804 -0.1445 0.0747 27529TIP3 H139161 3.831 8.894 1.367 0.5853 0.5090 0.8912 27529TIP3 H239162 3.975 8.936 1.386 1.0634 -0.3909 -0.5827 27530TIP3 OH239163 7.052 8.274 0.740 0.3636 0.3953 -0.5966 27530TIP3 H139164 7.119 8.287 0.673 0.4211 0.9855 -0.4366 27530TIP3 H239165 6.978 8.327 0.710 0.9495 1.9405 0.5710 27531TIP3 OH239166 2.465 7.075 0.982 0.1496 0.1705 -0.1349 27531TIP3 H139167 2.408 7.029 1.043 -0.1404 0.6703 -0.0293 27531TIP3 H239168 2.411 7.146 0.947 0.4955 0.2393 -0.5357 27532TIP3 OH239169 7.158 5.122 2.931 -0.1055 -1.1023 0.4878 27532TIP3 H139170 7.081 5.169 2.899 1.5161 2.1021 0.9175 27532TIP3 H239171 7.134 5.091 3.018 -0.4414 1.3890 1.3545 27533TIP3 OH239172 9.079 2.540 12.737 -0.3134 0.0114 -0.1948 27533TIP3 H139173 9.009 2.554 12.801 -0.6641 -0.6683 -0.4197 27533TIP3 H239174 9.034 2.526 12.654 -0.0726 -2.5743 0.0058 27534TIP3 OH239175 2.327 10.515 4.296 0.4893 0.2501 -0.2420 27534TIP3 H139176 2.365 10.591 4.251 1.0170 0.1050 -0.0488 27534TIP3 H239177 2.402 10.473 4.339 0.7376 -2.0478 -2.6865 27535TIP3 OH239178 7.415 10.669 2.768 0.2873 -0.7399 0.1108 27535TIP3 H139179 7.447 10.692 2.681 -0.9688 -0.5002 -0.3140 27535TIP3 H239180 7.459 10.587 2.789 0.3074 -1.0150 -0.9295 27536TIP3 OH239181 6.907 10.767 2.691 0.3809 0.1881 -0.1666 27536TIP3 H139182 6.833 10.737 2.744 -0.7146 2.6484 -0.1669 27536TIP3 H239183 6.927 10.855 2.725 1.5524 0.6647 -1.9235 27537TIP3 OH239184 5.076 2.815 9.952 0.6326 -0.2481 0.6347 27537TIP3 H139185 5.140 2.827 10.022 -1.4917 0.6072 2.5528 27537TIP3 H239186 5.029 2.898 9.948 1.7151 0.3483 -3.0375 27538TIP3 OH239187 7.917 10.854 11.312 0.1026 0.7492 -0.0960 27538TIP3 H139188 7.867 10.872 11.392 -0.5142 -0.1395 -0.2612 27538TIP3 H239189 7.973 10.780 11.334 -1.3237 -0.6633 -0.9374 27539TIP3 OH239190 5.507 1.205 3.079 0.0837 -0.2795 -0.1408 27539TIP3 H139191 5.442 1.199 3.009 0.1048 0.6171 -0.2510 27539TIP3 H239192 5.457 1.230 3.156 0.2419 0.0457 -0.1408 27540TIP3 OH239193 1.440 9.729 2.582 0.4545 0.5064 0.0402 27540TIP3 H139194 1.442 9.653 2.524 1.2972 -1.0317 1.9609 27540TIP3 H239195 1.357 9.721 2.629 0.4420 0.9067 0.0908 27541TIP3 OH239196 10.734 6.029 9.259 -0.4066 -0.7493 -0.3622 27541TIP3 H139197 10.693 6.063 9.179 0.9176 0.9880 -0.3635 27541TIP3 H239198 10.727 5.934 9.251 -2.4575 -0.5738 -1.3620 27542TIP3 OH239199 6.647 5.354 13.580 -0.3060 -0.0730 -0.5821 27542TIP3 H139200 6.644 5.445 13.606 0.8643 0.0811 -0.9117 27542TIP3 H239201 6.611 5.306 13.654 2.5961 0.3602 1.2875 27543TIP3 OH239202 10.240 10.203 11.007 0.4690 -0.4751 1.1782 27543TIP3 H139203 10.325 10.243 10.989 0.4616 -1.2913 -1.0425 27543TIP3 H239204 10.196 10.265 11.065 1.7968 0.9463 0.7515 27544TIP3 OH239205 5.272 1.042 1.600 0.2387 0.1148 -0.4112 27544TIP3 H139206 5.356 1.076 1.569 1.1479 -0.7917 0.9447 27544TIP3 H239207 5.247 0.977 1.534 -0.0913 1.3091 -1.5112 27545TIP3 OH239208 10.811 4.849 2.537 -0.1698 0.1543 0.2039 27545TIP3 H139209 10.877 4.824 2.473 -1.7799 0.4251 -1.6491 27545TIP3 H239210 10.861 4.891 2.608 1.5265 1.6277 -1.7408 27546TIP3 OH239211 8.528 4.088 11.503 0.2795 -0.2337 -0.1983 27546TIP3 H139212 8.493 4.032 11.434 1.1728 0.8028 -1.5570 27546TIP3 H239213 8.623 4.082 11.493 0.4121 1.7601 -0.6552 27547TIP3 OH239214 0.282 10.766 0.486 0.0969 0.2669 0.5797 27547TIP3 H139215 0.234 10.835 0.532 0.7263 0.5927 0.7510 27547TIP3 H239216 0.231 10.751 0.406 -0.2809 0.6176 0.7521 27548TIP3 OH239217 8.469 4.639 2.746 -0.2933 0.3437 -0.0201 27548TIP3 H139218 8.402 4.590 2.794 1.6442 -3.4426 -0.8558 27548TIP3 H239219 8.546 4.635 2.802 0.3105 1.3352 -0.7502 27549TIP3 OH239220 5.992 7.488 0.534 0.0010 0.0850 -0.9128 27549TIP3 H139221 5.903 7.523 0.540 -0.1626 0.1239 -3.0452 27549TIP3 H239222 6.036 7.524 0.611 -1.2226 1.8508 -0.9701 27550TIP3 OH239223 8.353 4.095 0.210 0.0732 0.0125 -0.2713 27550TIP3 H139224 8.301 4.163 0.254 0.1230 -0.1379 0.0226 27550TIP3 H239225 8.290 4.026 0.190 0.4584 -0.9987 1.7507 27551TIP3 OH239226 10.502 5.085 0.197 -0.7504 -0.1561 -0.5521 27551TIP3 H139227 10.446 5.034 0.138 0.2588 -0.5580 -1.1992 27551TIP3 H239228 10.589 5.046 0.187 -0.2624 0.7223 0.1037 27552TIP3 OH239229 11.282 3.113 3.856 0.0108 -0.0912 -0.4157 27552TIP3 H139230 11.247 3.026 3.837 -0.0234 -0.0157 -0.6995 27552TIP3 H239231 11.216 3.173 3.822 -1.3449 0.0749 2.2295 27553TIP3 OH239232 7.383 2.838 3.511 -0.5225 -0.5628 -0.8516 27553TIP3 H139233 7.362 2.926 3.481 1.8188 0.6455 0.6938 27553TIP3 H239234 7.445 2.805 3.446 -0.5532 -0.6288 -0.8474 27554TIP3 OH239235 4.176 7.131 1.699 0.1067 -0.5122 -0.1292 27554TIP3 H139236 4.255 7.093 1.739 -0.1219 0.2098 1.0330 27554TIP3 H239237 4.141 7.189 1.766 -0.9452 -0.1676 -0.9655 27555TIP3 OH239238 2.645 4.546 8.320 -0.0791 -0.0539 -0.2275 27555TIP3 H139239 2.589 4.557 8.243 -2.3282 -0.5181 1.2485 27555TIP3 H239240 2.624 4.458 8.352 1.8703 -0.4189 0.1487 27556TIP3 OH239241 3.424 10.894 2.905 0.2212 0.2972 -0.3381 27556TIP3 H139242 3.372 10.852 2.836 1.5795 -0.1636 -1.1195 27556TIP3 H239243 3.383 10.979 2.917 0.9605 1.1357 -3.0181 27557TIP3 OH239244 8.559 2.676 4.101 -0.0834 -0.0529 -0.0437 27557TIP3 H139245 8.601 2.760 4.083 -0.7619 0.1753 -0.6113 27557TIP3 H239246 8.529 2.646 4.015 -1.2157 -0.1291 0.3622 27558TIP3 OH239247 10.290 10.220 12.382 0.0499 -0.0630 -0.1316 27558TIP3 H139248 10.322 10.281 12.448 -3.1466 0.2993 1.2672 27558TIP3 H239249 10.286 10.136 12.427 -0.5530 -0.1702 -0.3769 27559TIP3 OH239250 9.656 10.561 1.390 -0.0320 -0.2682 0.2369 27559TIP3 H139251 9.592 10.490 1.380 0.1711 -0.3495 -0.5036 27559TIP3 H239252 9.708 10.535 1.466 0.6382 -1.3991 -0.5633 27560TIP3 OH239253 5.753 2.242 13.378 0.1605 -0.3583 -0.5853 27560TIP3 H139254 5.753 2.173 13.444 1.3308 -0.0280 -0.2256 27560TIP3 H239255 5.685 2.215 13.316 -1.0557 -0.6026 0.7942 27561TIP3 OH239256 3.944 6.501 13.069 0.0201 -0.1956 0.1847 27561TIP3 H139257 4.034 6.485 13.098 -0.3304 -3.5881 -0.2421 27561TIP3 H239258 3.953 6.549 12.986 1.5320 -1.8692 -0.6614 27562TIP3 OH239259 3.348 4.361 1.026 -0.0266 0.5312 -0.2479 27562TIP3 H139260 3.431 4.356 1.075 -0.2912 -0.1678 0.1470 27562TIP3 H239261 3.319 4.451 1.037 -0.4332 0.2287 1.5090 27563TIP3 OH239262 8.286 2.728 9.922 -0.0195 -0.5284 -0.1229 27563TIP3 H139263 8.381 2.731 9.922 -0.0341 -0.0545 0.5671 27563TIP3 H239264 8.264 2.681 9.841 0.7829 -0.2859 -0.4895 27564TIP3 OH239265 8.131 7.671 2.326 0.1017 -0.0261 -0.5069 27564TIP3 H139266 8.224 7.673 2.345 0.1122 -0.7746 -0.4444 27564TIP3 H239267 8.122 7.718 2.243 0.7233 -1.1293 -1.2172 27565TIP3 OH239268 5.945 1.596 10.838 -0.2295 0.1769 -0.9661 27565TIP3 H139269 5.944 1.576 10.932 -1.9926 1.5975 -0.6231 27565TIP3 H239270 6.030 1.565 10.808 1.1563 1.3258 1.4738 27566TIP3 OH239271 8.167 7.509 -0.012 -0.2462 0.2355 -0.5635 27566TIP3 H139272 8.139 7.431 0.035 1.6384 -0.1719 -0.0413 27566TIP3 H239273 8.251 7.533 0.028 -0.5610 2.2814 -1.0016 27567TIP3 OH239274 10.465 4.343 10.049 0.0054 -0.0405 0.3992 27567TIP3 H139275 10.554 4.314 10.069 0.0202 0.6849 1.4348 27567TIP3 H239276 10.409 4.272 10.081 0.1131 0.4435 1.7459 27568TIP3 OH239277 3.662 4.890 4.729 0.1829 0.0112 -0.6854 27568TIP3 H139278 3.717 4.812 4.740 -0.4058 -0.4016 -0.6280 27568TIP3 H239279 3.589 4.877 4.790 0.7684 1.2447 0.3353 27569TIP3 OH239280 9.926 3.422 0.483 0.3272 -0.1022 -0.3114 27569TIP3 H139281 9.942 3.328 0.494 0.0923 -0.1673 -0.5040 27569TIP3 H239282 9.877 3.447 0.561 2.2534 0.3292 0.8184 27570TIP3 OH239283 7.591 4.540 4.362 0.1458 0.2991 -0.2407 27570TIP3 H139284 7.591 4.482 4.286 0.9278 -0.4883 0.3420 27570TIP3 H239285 7.678 4.528 4.401 -0.3376 0.4992 0.9213 27571TIP3 OH239286 7.537 1.493 2.996 -1.0676 -0.3609 0.0404 27571TIP3 H139287 7.447 1.525 2.988 -0.4430 1.3982 -0.3714 27571TIP3 H239288 7.565 1.477 2.906 -0.9080 -0.7562 0.1579 27572TIP3 OH239289 5.382 1.433 12.181 -0.3437 0.0393 0.2929 27572TIP3 H139290 5.472 1.466 12.192 0.0992 -0.8873 -0.3828 27572TIP3 H239291 5.356 1.464 12.095 0.2854 -1.7351 -0.5994 27573TIP3 OH239292 4.830 7.386 0.475 0.0222 -0.5886 -0.2844 27573TIP3 H139293 4.896 7.434 0.526 -0.6574 -0.8005 0.8400 27573TIP3 H239294 4.838 7.420 0.386 -0.4751 1.6818 0.4672 27574TIP3 OH239295 0.226 3.793 1.315 -0.0987 0.1006 0.7766 27574TIP3 H139296 0.274 3.788 1.397 0.3935 -0.5822 0.4494 27574TIP3 H239297 0.284 3.755 1.249 -0.2162 1.2344 -0.0214 27575TIP3 OH239298 10.814 0.741 1.907 -0.0413 -0.0290 -0.2034 27575TIP3 H139299 10.788 0.758 1.816 -1.3319 1.8924 0.4428 27575TIP3 H239300 10.750 0.677 1.939 -0.0980 -0.0813 -0.4177 27576TIP3 OH239301 2.271 10.216 2.598 0.4836 0.1435 0.0661 27576TIP3 H139302 2.185 10.192 2.564 -0.3435 1.3460 1.1751 27576TIP3 H239303 2.331 10.199 2.526 -0.6964 -0.6251 -0.7733 27577TIP3 OH239304 0.874 1.703 2.369 -0.0129 -0.0379 -0.6104 27577TIP3 H139305 0.901 1.765 2.301 -1.4712 2.9829 1.3649 27577TIP3 H239306 0.943 1.710 2.436 0.2003 -1.2009 -0.6879 27578TIP3 OH239307 1.735 6.272 0.755 -0.5469 0.0923 0.2666 27578TIP3 H139308 1.644 6.244 0.757 -0.4990 -0.0539 0.4542 27578TIP3 H239309 1.750 6.311 0.842 -0.8744 1.5327 -0.2898 27579TIP3 OH239310 10.908 2.778 3.302 -0.5988 -0.5857 0.1026 27579TIP3 H139311 10.862 2.738 3.229 1.0896 0.3979 -1.6114 27579TIP3 H239312 10.960 2.848 3.262 -1.7455 1.9065 2.6359 27580TIP3 OH239313 10.325 8.819 11.890 0.3008 0.1433 -0.0193 27580TIP3 H139314 10.251 8.769 11.924 0.9766 0.3382 1.8855 27580TIP3 H239315 10.289 8.905 11.870 -0.5602 -0.5935 -1.9481 27581TIP3 OH239316 1.176 1.491 4.602 -0.0961 0.6533 -0.2372 27581TIP3 H139317 1.215 1.484 4.689 -0.9687 0.6680 0.1574 27581TIP3 H239318 1.247 1.526 4.547 -0.1456 2.6558 0.8944 27582TIP3 OH239319 8.902 4.569 12.398 0.0817 0.2058 -0.0503 27582TIP3 H139320 8.842 4.501 12.368 0.6794 -0.6586 0.6705 27582TIP3 H239321 8.975 4.567 12.336 0.0997 0.1875 -0.0287 27583TIP3 OH239322 0.866 9.204 3.420 -0.1591 0.5019 0.2888 27583TIP3 H139323 0.915 9.267 3.367 0.0275 0.9133 0.9400 27583TIP3 H239324 0.803 9.257 3.469 -0.4357 0.1102 0.3620 27584TIP3 OH239325 4.201 9.310 12.113 0.7298 -0.1982 -0.3870 27584TIP3 H139326 4.175 9.348 12.196 -0.0257 -0.5921 -0.4354 27584TIP3 H239327 4.129 9.329 12.054 1.0127 -0.3997 -0.8085 27585TIP3 OH239328 3.776 3.771 0.400 -0.0440 -0.1528 0.3056 27585TIP3 H139329 3.787 3.854 0.445 1.7758 -1.1769 1.9065 27585TIP3 H239330 3.685 3.746 0.417 0.1975 0.1658 2.2998 27586TIP3 OH239331 7.223 3.432 3.384 -0.4147 0.0401 -0.0427 27586TIP3 H139332 7.303 3.483 3.377 0.5402 -1.2017 1.3250 27586TIP3 H239333 7.153 3.495 3.368 0.8255 1.0249 -1.9155 27587TIP3 OH239334 3.093 6.186 0.606 0.4661 0.8499 -1.0575 27587TIP3 H139335 3.138 6.232 0.678 -0.5671 3.4155 -1.9202 27587TIP3 H239336 3.154 6.193 0.532 1.7061 -2.1389 -0.4390 27588TIP3 OH239337 8.701 10.331 12.627 0.1444 0.4831 0.1399 27588TIP3 H139338 8.677 10.249 12.585 -1.2103 1.0116 -0.1642 27588TIP3 H239339 8.796 10.332 12.625 0.1681 -0.7999 -0.3807 27589TIP3 OH239340 10.558 7.409 1.164 0.2559 0.0897 -0.1170 27589TIP3 H139341 10.491 7.350 1.130 -0.7214 0.4939 1.0724 27589TIP3 H239342 10.513 7.463 1.228 2.0227 -0.6769 1.8815 27590TIP3 OH239343 3.405 7.057 3.226 -0.1106 -0.1066 -0.1396 27590TIP3 H139344 3.443 7.138 3.192 -1.9552 0.2134 -1.5950 27590TIP3 H239345 3.313 7.063 3.204 -0.7344 -1.5794 1.8206 27591TIP3 OH239346 3.105 11.094 3.778 -0.0513 -0.9034 -0.5276 27591TIP3 H139347 3.033 11.129 3.831 0.3060 -0.9056 -0.0270 27591TIP3 H239348 3.159 11.171 3.759 0.0522 -0.9737 -0.5180 27592TIP3 OH239349 0.501 10.886 4.354 0.1940 0.0571 -0.5048 27592TIP3 H139350 0.506 10.879 4.449 -0.2192 0.2906 -0.4595 27592TIP3 H239351 0.500 10.796 4.323 0.6838 -0.0144 -0.3093 27593TIP3 OH239352 1.017 7.235 2.577 0.4982 -0.0154 -0.6474 27593TIP3 H139353 0.963 7.313 2.589 0.9593 0.1136 0.7171 27593TIP3 H239354 1.028 7.228 2.482 -0.4389 0.9582 -0.8479 27594TIP3 OH239355 9.213 0.396 0.183 0.0272 -0.4061 -0.4981 27594TIP3 H139356 9.262 0.337 0.240 0.2456 0.1661 -0.0835 27594TIP3 H239357 9.236 0.484 0.214 -0.8031 -0.1147 -0.6743 27595TIP3 OH239358 2.065 7.901 0.676 -0.1047 0.3758 0.4358 27595TIP3 H139359 2.006 7.834 0.641 1.1420 -1.1917 1.1395 27595TIP3 H239360 2.152 7.860 0.669 0.5826 1.5365 1.8250 27596TIP3 OH239361 5.443 10.111 9.558 -0.1565 -0.7002 -0.0869 27596TIP3 H139362 5.526 10.064 9.561 -0.2074 -0.7909 -0.0857 27596TIP3 H239363 5.456 10.187 9.615 -0.0471 -0.6698 -0.1525 27597TIP3 OH239364 5.186 2.140 0.026 0.0602 -0.3663 -0.0129 27597TIP3 H139365 5.213 2.223 0.066 0.0092 -0.9887 1.3615 27597TIP3 H239366 5.266 2.105 -0.014 0.1828 0.1143 -0.1955 27598TIP3 OH239367 4.788 8.309 4.075 -0.3346 0.9601 0.4892 27598TIP3 H139368 4.862 8.253 4.050 0.3180 1.7434 0.6477 27598TIP3 H239369 4.822 8.398 4.069 -1.2748 1.3311 0.5529 27599TIP3 OH239370 3.085 3.642 1.354 0.2316 -0.3945 0.7655 27599TIP3 H139371 2.999 3.685 1.351 -0.3540 -1.5623 -0.2673 27599TIP3 H239372 3.064 3.550 1.372 1.3647 -0.4746 1.7691 27600TIP3 OH239373 6.040 9.356 1.570 -0.4194 0.1724 -0.8725 27600TIP3 H139374 6.063 9.293 1.502 -1.9711 1.2960 -2.5308 27600TIP3 H239375 5.990 9.423 1.524 0.2107 2.0476 1.0243 27601TIP3 OH239376 8.082 2.084 11.602 -0.0278 -0.3757 0.0499 27601TIP3 H139377 8.022 2.142 11.556 0.8521 1.0321 0.6212 27601TIP3 H239378 8.113 2.135 11.677 0.0642 -1.9091 1.1209 27602TIP3 OH239379 6.252 1.228 1.042 -0.7431 -0.5353 0.4731 27602TIP3 H139380 6.160 1.223 1.017 -0.7377 0.8587 0.0505 27602TIP3 H239381 6.299 1.193 0.967 -0.8649 0.6889 -0.2028 27603TIP3 OH239382 11.234 2.264 0.962 -0.5368 -0.3323 -0.2833 27603TIP3 H139383 11.245 2.259 1.057 1.0940 1.8360 -0.2768 27603TIP3 H239384 11.162 2.326 0.949 -1.1371 -1.0564 -0.4852 27604TIP3 OH239385 11.481 2.017 13.114 -0.2524 -0.0688 0.1170 27604TIP3 H139386 11.474 1.930 13.074 -1.0712 -1.5739 3.2074 27604TIP3 H239387 11.406 2.066 13.081 -0.4192 -0.9177 -0.7970 27605TIP3 OH239388 0.147 7.178 0.772 0.0425 0.0054 1.0435 27605TIP3 H139389 0.054 7.198 0.769 0.4866 2.1934 0.6369 27605TIP3 H239390 0.163 7.124 0.695 -0.9637 -0.9291 1.4603 27606TIP3 OH239391 2.390 5.213 13.467 0.6527 0.1719 0.4406 27606TIP3 H139392 2.364 5.141 13.524 0.3718 0.2994 0.4745 27606TIP3 H239393 2.409 5.286 13.527 -0.3749 0.5382 0.3395 27607TIP3 OH239394 1.853 5.266 2.420 -0.2305 -0.0766 0.2559 27607TIP3 H139395 1.782 5.330 2.422 -1.6792 -1.6090 0.7874 27607TIP3 H239396 1.816 5.189 2.463 1.1703 -1.5137 -0.9824 27608TIP3 OH239397 5.251 2.699 9.751 0.3978 -0.4643 -0.0757 27608TIP3 H139398 5.197 2.743 9.816 0.6340 -1.5289 0.8760 27608TIP3 H239399 5.261 2.610 9.784 -0.2761 -1.3334 -2.0409 27609TIP3 OH239400 2.246 4.175 13.295 -0.4357 0.2892 0.2168 27609TIP3 H139401 2.160 4.197 13.331 -0.2803 -0.8090 1.3401 27609TIP3 H239402 2.280 4.108 13.354 0.0901 -1.1936 -1.6717 27610TIP3 OH239403 0.393 11.072 3.220 -0.3075 0.1746 0.0364 27610TIP3 H139404 0.403 11.140 3.153 0.6220 0.1434 0.1289 27610TIP3 H239405 0.402 10.990 3.173 -1.6781 0.0899 -0.1152 27611TIP3 OH239406 7.939 10.330 12.046 0.6674 0.7263 0.1237 27611TIP3 H139407 7.858 10.367 12.012 0.3730 -0.7816 -0.9202 27611TIP3 H239408 7.935 10.348 12.140 -1.2387 0.0927 0.2186 27612TIP3 OH239409 1.295 4.469 10.514 0.1235 -0.1891 0.0301 27612TIP3 H139410 1.386 4.476 10.485 0.3565 0.3145 0.8432 27612TIP3 H239411 1.251 4.542 10.472 0.1896 -0.1989 -0.0551 27613TIP3 OH239412 6.627 3.497 3.492 0.0042 0.5212 -0.2376 27613TIP3 H139413 6.540 3.464 3.468 0.0054 0.8744 -0.7446 27613TIP3 H239414 6.630 3.585 3.456 0.4995 0.5879 -0.0426 27614TIP3 OH239415 5.356 10.486 9.139 -0.3993 0.1187 -0.4265 27614TIP3 H139416 5.311 10.496 9.056 -0.3339 1.6018 -0.3070 27614TIP3 H239417 5.444 10.457 9.115 -0.4581 0.2932 -0.8594 27615TIP3 OH239418 7.640 10.239 0.523 0.6913 0.3005 -0.6230 27615TIP3 H139419 7.648 10.268 0.614 -0.5553 -0.1910 -0.3368 27615TIP3 H239420 7.604 10.314 0.476 -1.1114 -0.2413 -0.1779 27616TIP3 OH239421 5.265 6.572 0.737 0.0383 -0.6450 0.2796 27616TIP3 H139422 5.295 6.542 0.651 0.3929 0.0622 0.1517 27616TIP3 H239423 5.305 6.510 0.799 0.5370 -0.6064 0.0028 27617TIP3 OH239424 4.074 9.068 3.460 0.4259 -0.1234 0.1768 27617TIP3 H139425 4.162 9.074 3.422 0.8480 -0.4829 1.0698 27617TIP3 H239426 4.022 9.023 3.394 0.2695 2.2452 -1.4377 27618TIP3 OH239427 5.052 10.074 12.815 -0.0349 0.3298 -0.2296 27618TIP3 H139428 5.119 10.010 12.791 0.4317 -0.0506 1.8462 27618TIP3 H239429 5.042 10.129 12.738 2.9286 0.6066 -0.5416 27619TIP3 OH239430 3.970 10.338 11.792 -0.8724 -0.0998 -0.3312 27619TIP3 H139431 4.013 10.350 11.877 -1.5027 3.2586 -0.3445 27619TIP3 H239432 4.040 10.345 11.728 -0.3097 -3.1474 -0.2320 27620TIP3 OH239433 0.416 3.207 11.715 0.0109 0.8005 -0.2257 27620TIP3 H139434 0.338 3.180 11.666 0.0734 -0.2780 0.2328 27620TIP3 H239435 0.384 3.221 11.805 0.3702 0.1768 0.0038 27621TIP3 OH239436 5.895 10.102 1.630 0.0672 0.1185 -1.0253 27621TIP3 H139437 5.874 10.021 1.676 -0.9076 0.4761 -0.8168 27621TIP3 H239438 5.861 10.171 1.686 0.0625 0.6261 -1.6442 27622TIP3 OH239439 8.954 0.459 0.051 0.1778 0.2565 0.3639 27622TIP3 H139440 9.037 0.506 0.066 -0.8616 1.3913 3.3298 27622TIP3 H239441 8.970 0.371 0.087 0.7835 -0.3538 -1.2957 27623TIP3 OH239442 10.847 9.295 3.457 0.1230 0.3570 0.4078 27623TIP3 H139443 10.841 9.201 3.437 1.1644 0.2916 0.3520 27623TIP3 H239444 10.761 9.317 3.493 0.1104 -0.7830 1.1284 27624TIP3 OH239445 7.450 1.997 3.843 0.2341 -0.1857 0.1728 27624TIP3 H139446 7.540 2.022 3.824 0.3338 1.3232 2.3927 27624TIP3 H239447 7.420 2.060 3.908 -3.3039 0.9964 -2.2691 27625TIP3 OH239448 2.994 10.916 11.242 0.6039 0.2961 -0.3183 27625TIP3 H139449 2.927 10.858 11.206 3.2119 -3.2452 -0.0048 27625TIP3 H239450 3.053 10.932 11.168 -0.3643 3.3079 -0.5719 27626TIP3 OH239451 4.711 8.203 13.550 0.2893 -0.1320 0.3270 27626TIP3 H139452 4.791 8.211 13.499 -0.6146 -0.0350 -1.1332 27626TIP3 H239453 4.734 8.238 13.637 1.3612 1.5037 -0.5553 27627TIP3 OH239454 4.080 6.699 1.262 0.3481 -0.2498 0.0973 27627TIP3 H139455 4.064 6.627 1.200 2.3791 -0.1724 -0.5968 27627TIP3 H239456 4.068 6.660 1.348 -0.2872 -0.9580 -0.2997 27628TIP3 OH239457 0.865 5.548 12.816 0.1767 -0.3417 -0.7566 27628TIP3 H139458 0.804 5.534 12.744 0.4478 0.3426 -1.1265 27628TIP3 H239459 0.811 5.573 12.890 -0.0005 0.2909 -1.0906 27629TIP3 OH239460 2.989 1.846 0.566 0.0322 -0.1078 0.2837 27629TIP3 H139461 2.903 1.823 0.601 0.2390 -1.2336 0.0952 27629TIP3 H239462 3.048 1.782 0.604 0.3667 -0.9866 -1.6150 27630TIP3 OH239463 8.329 2.989 3.175 -0.3183 0.1533 -0.8832 27630TIP3 H139464 8.345 3.039 3.255 0.1006 -1.7064 0.2851 27630TIP3 H239465 8.377 3.036 3.107 -0.8837 1.9223 -0.0992 27631TIP3 OH239466 7.226 1.328 5.287 -0.3203 -0.0385 -0.1522 27631TIP3 H139467 7.156 1.387 5.263 0.1413 1.5813 2.1369 27631TIP3 H239468 7.199 1.291 5.371 1.4353 0.5585 0.7421 27632TIP3 OH239469 7.423 4.531 3.715 0.5165 0.1233 0.2694 27632TIP3 H139470 7.500 4.552 3.767 -0.1272 0.4001 1.1192 27632TIP3 H239471 7.353 4.516 3.779 -0.2948 0.4872 -0.5075 27633TIP3 OH239472 1.748 7.788 0.231 0.3816 0.3148 0.3390 27633TIP3 H139473 1.674 7.798 0.290 0.6073 -1.0418 0.8758 27633TIP3 H239474 1.762 7.876 0.196 -0.7319 0.8267 1.1153 27634TIP3 OH239475 11.058 8.850 1.473 0.0111 0.4316 0.1957 27634TIP3 H139476 11.150 8.874 1.485 1.2166 -2.8444 -1.3341 27634TIP3 H239477 11.042 8.864 1.379 -0.1923 -1.4724 -0.0851 27635TIP3 OH239478 5.371 8.137 12.710 0.1773 -0.0037 -0.1082 27635TIP3 H139479 5.374 8.042 12.694 0.0607 0.0910 -0.7152 27635TIP3 H239480 5.288 8.151 12.754 0.7442 -0.3411 1.1283 27636TIP3 OH239481 6.137 1.533 10.653 -0.4625 -0.6297 -0.6260 27636TIP3 H139482 6.150 1.625 10.629 0.8005 -0.5470 0.2987 27636TIP3 H239483 6.083 1.498 10.582 0.0857 0.5103 -1.6569 27637TIP3 OH239484 10.469 1.180 11.932 -0.1843 -0.4092 0.0381 27637TIP3 H139485 10.387 1.214 11.896 1.0995 -0.7120 -3.6627 27637TIP3 H239486 10.444 1.104 11.984 -2.3899 1.1437 1.4004 27638TIP3 OH239487 7.896 3.651 2.879 -0.2144 -0.3824 0.2477 27638TIP3 H139488 7.858 3.645 2.792 -0.0095 0.2865 0.1033 27638TIP3 H239489 7.987 3.677 2.864 0.1085 -1.2556 0.6192 27639TIP3 OH239490 10.139 3.974 10.779 -0.2189 0.2280 -0.2213 27639TIP3 H139491 10.063 3.958 10.722 1.5104 0.6562 -2.8117 27639TIP3 H239492 10.174 3.887 10.798 -0.5160 0.1094 -0.2156 27640TIP3 OH239493 9.784 5.780 3.152 0.1585 0.0317 0.2036 27640TIP3 H139494 9.787 5.724 3.229 2.6953 0.4535 0.4855 27640TIP3 H239495 9.768 5.868 3.188 0.5240 0.1113 0.1701 27641TIP3 OH239496 3.600 9.074 0.539 -0.0549 -0.2514 -0.1457 27641TIP3 H139497 3.656 9.093 0.614 0.6217 -1.9309 -0.1725 27641TIP3 H239498 3.511 9.093 0.569 0.1054 -1.7959 1.4502 27642TIP3 OH239499 5.664 4.094 13.040 0.8710 -0.2148 0.2752 27642TIP3 H139500 5.675 4.005 13.008 -0.2870 0.6460 -3.0574 27642TIP3 H239501 5.747 4.138 13.020 1.7441 -0.6579 2.6684 27643TIP3 OH239502 4.010 6.164 4.441 -0.4480 -0.1388 -0.3799 27643TIP3 H139503 3.951 6.163 4.517 0.1376 -0.9486 0.0787 27643TIP3 H239504 4.089 6.207 4.473 -0.7057 0.7991 -0.9494 27644TIP3 OH239505 4.842 9.588 0.453 -0.1313 -0.1791 0.3617 27644TIP3 H139506 4.919 9.546 0.492 -0.0077 0.1884 0.5098 27644TIP3 H239507 4.820 9.659 0.513 -1.3285 -1.0340 0.9703 27645TIP3 OH239508 2.320 11.262 1.160 0.2828 -0.4959 0.6678 27645TIP3 H139509 2.231 11.230 1.174 0.3714 -0.9471 0.2196 27645TIP3 H239510 2.314 11.356 1.177 -0.3012 -0.5086 0.5605 27646TIP3 OH239511 0.752 3.890 4.140 0.3132 -1.0239 0.0278 27646TIP3 H139512 0.750 3.975 4.096 2.2897 0.5792 2.6995 27646TIP3 H239513 0.717 3.907 4.228 3.1088 -2.2634 1.5251 27647TIP3 OH239514 2.754 7.413 2.080 -0.2017 0.0613 -0.1076 27647TIP3 H139515 2.727 7.504 2.088 2.7356 1.2928 -2.1824 27647TIP3 H239516 2.810 7.398 2.157 0.5884 0.6015 -0.5552 27648TIP3 OH239517 10.718 1.871 2.807 0.4270 0.0089 0.3254 27648TIP3 H139518 10.678 1.799 2.857 1.4283 0.6808 2.2033 27648TIP3 H239519 10.805 1.838 2.785 0.3250 0.0729 -0.1770 27649TIP3 OH239520 0.077 4.233 9.373 0.0123 0.2270 0.0815 27649TIP3 H139521 0.001 4.175 9.386 1.3329 -1.5451 0.2061 27649TIP3 H239522 0.063 4.304 9.435 -0.4925 -1.2020 1.7060 27650TIP3 OH239523 7.326 9.063 4.391 -0.4104 0.5273 -0.3351 27650TIP3 H139524 7.232 9.078 4.402 -0.6385 0.8771 -2.3482 27650TIP3 H239525 7.361 9.149 4.370 0.8955 0.9735 3.0339 27651TIP3 OH239526 2.281 5.190 3.255 -0.1002 -0.1538 0.2102 27651TIP3 H139527 2.202 5.228 3.294 -0.3676 -0.6708 0.1833 27651TIP3 H239528 2.353 5.230 3.303 -0.3337 1.0418 -0.3963 27652TIP3 OH239529 10.232 2.908 1.910 -0.2513 -0.1189 0.2433 27652TIP3 H139530 10.293 2.836 1.896 0.6156 0.5298 0.6343 27652TIP3 H239531 10.176 2.907 1.832 1.7559 0.7444 -1.2779 27653TIP3 OH239532 7.223 11.502 4.975 -0.3765 -0.6890 0.2190 27653TIP3 H139533 7.264 11.544 5.051 -3.1879 3.0753 -0.0732 27653TIP3 H239534 7.138 11.473 5.007 -1.1753 0.0099 -1.1671 27654TIP3 OH239535 7.786 6.258 11.208 -0.3035 -0.4014 -0.7459 27654TIP3 H139536 7.727 6.213 11.268 1.2343 -0.5651 0.7258 27654TIP3 H239537 7.822 6.189 11.152 1.4918 -0.9924 1.0229 27655TIP3 OH239538 9.034 3.361 9.338 0.1817 0.4352 0.1242 27655TIP3 H139539 9.089 3.363 9.261 0.0504 -1.2662 -0.0432 27655TIP3 H239540 9.091 3.329 9.408 -0.0502 0.6665 0.4217 27656TIP3 OH239541 3.741 11.345 11.762 0.5846 -0.0196 0.5204 27656TIP3 H139542 3.777 11.351 11.673 0.6653 -1.7142 0.3961 27656TIP3 H239543 3.750 11.433 11.798 0.1426 0.8121 -1.2987 27657TIP3 OH239544 4.232 10.512 0.304 0.0854 0.1332 -0.1503 27657TIP3 H139545 4.183 10.430 0.303 -0.6567 0.5267 -2.7192 27657TIP3 H239546 4.165 10.580 0.303 0.7021 0.7901 1.3291 27658TIP3 OH239547 2.385 4.652 13.567 -0.5036 -0.1419 -0.0970 27658TIP3 H139548 2.296 4.620 13.555 -0.3457 0.0823 -2.2278 27658TIP3 H239549 2.428 4.584 13.619 -1.1174 -1.7490 -1.5738 27659TIP3 OH239550 9.268 4.213 0.911 0.3145 0.0308 -0.3817 27659TIP3 H139551 9.247 4.141 0.851 0.0900 -0.3612 0.1565 27659TIP3 H239552 9.317 4.171 0.982 1.2312 0.6134 -0.6581 27660TIP3 OH239553 0.327 1.364 0.059 0.6371 -0.1640 0.2640 27660TIP3 H139554 0.320 1.315 -0.022 0.4497 1.2549 -0.6156 27660TIP3 H239555 0.356 1.451 0.032 -1.9732 1.1716 1.3721 27661TIP3 OH239556 5.521 3.771 3.315 0.1735 -0.0071 -0.3131 27661TIP3 H139557 5.596 3.718 3.342 0.4739 0.3427 -0.4446 27661TIP3 H239558 5.552 3.862 3.323 0.3906 0.1099 -2.1374 27662TIP3 OH239559 7.491 9.134 11.779 0.8551 0.1487 0.2753 27662TIP3 H139560 7.508 9.228 11.792 2.1686 -0.2196 1.5306 27662TIP3 H239561 7.506 9.095 11.865 -1.1471 -1.0534 0.1351 27663TIP3 OH239562 5.235 0.976 0.678 0.2538 -0.4573 0.4309 27663TIP3 H139563 5.214 1.065 0.648 -2.0086 -0.4711 1.7225 27663TIP3 H239564 5.256 0.987 0.771 1.4890 -1.1094 0.2400 27664TIP3 OH239565 11.440 8.921 3.129 -0.1154 -0.0906 0.3041 27664TIP3 H139566 11.528 8.900 3.160 -0.4849 -0.1916 1.3368 27664TIP3 H239567 11.407 8.839 3.091 -0.2556 -0.4382 1.1477 27665TIP3 OH239568 8.773 0.257 5.303 -0.2034 -0.4089 -0.1771 27665TIP3 H139569 8.679 0.248 5.291 -0.1623 -1.6155 0.2841 27665TIP3 H239570 8.810 0.176 5.267 0.5577 -0.4789 0.7133 27666TIP3 OH239571 2.664 1.596 4.301 -0.0419 0.2856 -0.0289 27666TIP3 H139572 2.607 1.521 4.283 1.7584 -1.2533 0.4182 27666TIP3 H239573 2.625 1.638 4.378 -1.7068 0.5200 -0.9584 27667TIP3 OH239574 4.754 8.790 12.586 0.7370 -0.1326 -0.0937 27667TIP3 H139575 4.710 8.768 12.504 0.0365 2.8310 -0.6608 27667TIP3 H239576 4.683 8.808 12.648 1.1883 0.3917 0.2894 27668TIP3 OH239577 2.991 10.230 4.040 0.3217 -0.1201 0.0458 27668TIP3 H139578 2.910 10.259 4.083 -0.7249 -0.3535 -1.6691 27668TIP3 H239579 3.058 10.289 4.074 -0.8006 0.9083 0.5716 27669TIP3 OH239580 3.338 0.506 4.489 -0.1527 0.1213 0.6893 27669TIP3 H139581 3.337 0.591 4.444 -1.2314 -0.0642 0.3522 27669TIP3 H239582 3.247 0.489 4.512 0.1205 -0.7159 1.2208 27670TIP3 OH239583 8.298 0.686 11.210 -0.3460 0.0363 -0.2352 27670TIP3 H139584 8.370 0.656 11.155 -1.0595 0.2722 -1.3331 27670TIP3 H239585 8.255 0.754 11.158 -0.5606 0.8538 0.9574 27671TIP3 OH239586 1.468 1.494 2.371 -0.2938 0.2376 -0.7045 27671TIP3 H139587 1.534 1.447 2.422 -0.8521 -1.9358 -1.8665 27671TIP3 H239588 1.387 1.447 2.386 -1.0639 1.3183 -1.3202 27672TIP3 OH239589 10.900 3.899 2.978 0.1197 -0.0141 -0.1160 27672TIP3 H139590 10.945 3.878 3.060 -0.1722 -1.3192 -0.2626 27672TIP3 H239591 10.957 3.864 2.910 0.3100 0.9732 -0.4841 27673TIP3 OH239592 1.554 0.817 4.610 -0.2873 -0.1834 0.4021 27673TIP3 H139593 1.617 0.769 4.664 -0.2045 -0.2176 0.2740 27673TIP3 H239594 1.601 0.896 4.583 -0.5021 0.0863 0.8105 27674TIP3 OH239595 6.945 4.086 3.890 0.2447 0.3046 -0.1245 27674TIP3 H139596 6.995 4.016 3.933 -0.6508 0.3996 1.1287 27674TIP3 H239597 6.862 4.044 3.867 -0.4523 1.0167 0.9812 27675TIP3 OH239598 7.596 1.863 2.841 0.4441 0.2379 0.1795 27675TIP3 H139599 7.647 1.869 2.922 1.9732 3.1478 -0.8714 27675TIP3 H239600 7.620 1.778 2.804 -0.0582 -1.0333 2.5364 27676TIP3 OH239601 5.435 4.218 3.393 -0.3613 0.4580 0.3990 27676TIP3 H139602 5.502 4.185 3.453 -0.4856 -0.1904 0.1944 27676TIP3 H239603 5.366 4.253 3.450 -1.1570 -1.4825 0.7033 27677TIP3 OH239604 7.626 4.214 9.248 -0.2985 -0.0075 -0.6364 27677TIP3 H139605 7.658 4.264 9.172 -2.1800 -1.0718 -2.2348 27677TIP3 H239606 7.637 4.274 9.322 0.8534 1.3883 -1.8553 27678TIP3 OH239607 8.749 0.403 4.521 0.1696 0.1284 -0.2042 27678TIP3 H139608 8.835 0.438 4.544 0.3066 -1.2326 1.6342 27678TIP3 H239609 8.752 0.312 4.551 -1.7183 -0.1111 -0.6375 27679TIP3 OH239610 9.909 0.382 2.447 -0.2211 0.0145 -0.0123 27679TIP3 H139611 9.830 0.329 2.457 -0.6975 0.9167 1.4602 27679TIP3 H239612 9.878 0.473 2.454 0.8609 0.3983 0.0379 27680TIP3 OH239613 7.151 1.281 0.698 -0.0430 0.4475 0.7756 27680TIP3 H139614 7.084 1.317 0.756 -2.4864 -0.1816 -1.4557 27680TIP3 H239615 7.135 1.325 0.614 1.9934 -0.1757 0.0185 27681TIP3 OH239616 1.572 11.086 11.938 -0.4170 0.5214 0.7330 27681TIP3 H139617 1.524 11.092 12.021 1.3452 0.3223 1.8140 27681TIP3 H239618 1.550 11.167 11.892 -1.3185 0.6964 1.4403 27682TIP3 OH239619 3.793 3.624 11.760 0.2273 0.4204 -0.3286 27682TIP3 H139620 3.699 3.614 11.745 -0.1106 1.7516 0.7461 27682TIP3 H239621 3.810 3.718 11.750 1.6840 0.0518 -1.7212 27683TIP3 OH239622 4.258 2.384 3.139 0.1593 -0.0953 0.2269 27683TIP3 H139623 4.194 2.454 3.154 -2.2295 -1.4321 -2.6787 27683TIP3 H239624 4.320 2.422 3.075 -0.5864 -0.2904 -0.6312 27684TIP3 OH239625 6.827 1.186 1.112 0.1687 0.1272 0.1078 27684TIP3 H139626 6.782 1.158 1.192 0.6466 0.6543 0.5669 27684TIP3 H239627 6.813 1.114 1.051 1.6957 -1.3248 1.3759 27685TIP3 OH239628 8.233 0.348 10.344 0.1861 -0.4270 -0.1145 27685TIP3 H139629 8.161 0.304 10.390 -1.7981 2.2406 -0.3483 27685TIP3 H239630 8.249 0.426 10.397 1.0325 0.3908 -1.5182 27686TIP3 OH239631 6.446 6.992 13.220 -0.1792 0.4498 -0.1655 27686TIP3 H139632 6.416 7.052 13.288 -1.1581 1.4809 -1.4510 27686TIP3 H239633 6.373 6.932 13.207 0.4242 -0.4436 0.4241 27687TIP3 OH239634 7.750 10.346 10.157 -0.1954 0.1352 -0.5517 27687TIP3 H139635 7.797 10.428 10.172 4.1531 -2.0017 -0.8456 27687TIP3 H239636 7.759 10.329 10.064 -1.2353 -0.5979 -0.5384 27688TIP3 OH239637 5.870 11.556 1.976 0.0443 0.0029 -0.2911 27688TIP3 H139638 5.818 11.493 1.926 -0.5976 -0.1973 0.6008 27688TIP3 H239639 5.855 11.640 1.932 -0.0087 -0.2740 -0.8087 27689TIP3 OH239640 0.576 9.169 1.942 -0.2546 -0.5524 -0.3522 27689TIP3 H139641 0.512 9.134 2.003 0.4525 -0.0428 0.7172 27689TIP3 H239642 0.640 9.215 1.997 0.2479 0.1859 -1.4931 27690TIP3 OH239643 2.182 1.549 3.810 0.4711 0.3385 -0.5467 27690TIP3 H139644 2.196 1.631 3.763 -0.5963 0.6586 -0.3532 27690TIP3 H239645 2.091 1.555 3.840 0.4481 -0.8301 -0.3556 27691TIP3 OH239646 8.848 6.398 1.381 -0.2649 0.2065 -0.1534 27691TIP3 H139647 8.894 6.446 1.312 1.4083 -0.8256 0.1873 27691TIP3 H239648 8.845 6.458 1.455 -1.7261 1.1829 -0.9541 27692TIP3 OH239649 10.097 1.468 12.249 0.2107 -0.4220 0.2023 27692TIP3 H139650 10.119 1.472 12.156 0.3439 0.2823 0.2630 27692TIP3 H239651 10.004 1.490 12.253 -0.0946 -1.6097 0.1283 27693TIP3 OH239652 7.097 4.484 9.102 -0.1787 0.1241 -0.5005 27693TIP3 H139653 7.002 4.472 9.108 0.0028 -1.2570 0.1030 27693TIP3 H239654 7.113 4.499 9.009 -1.1856 2.7640 -0.3367 27694TIP3 OH239655 9.532 1.638 10.157 -0.0618 -0.1056 0.1798 27694TIP3 H139656 9.608 1.696 10.161 -1.0736 1.2862 -0.2059 27694TIP3 H239657 9.468 1.678 10.216 -0.6673 -1.0267 0.1673 27695TIP3 OH239658 2.762 4.277 1.322 0.5980 -0.4796 -0.2847 27695TIP3 H139659 2.680 4.321 1.344 0.4184 -0.9259 -0.0559 27695TIP3 H239660 2.745 4.236 1.237 0.7683 -0.1037 -0.5023 27696TIP3 OH239661 3.181 10.122 0.041 0.3945 -0.5041 -0.2571 27696TIP3 H139662 3.174 10.104 -0.053 1.1815 -0.5732 -0.3073 27696TIP3 H239663 3.242 10.195 0.047 -0.1614 -0.0637 0.1653 27697TIP3 OH239664 5.271 10.220 1.622 0.0475 -0.0215 0.1835 27697TIP3 H139665 5.297 10.136 1.585 1.0995 -0.4363 1.7599 27697TIP3 H239666 5.347 10.277 1.609 0.3972 -0.1481 1.5373 27698TIP3 OH239667 3.843 7.738 13.137 -0.2843 -0.2708 0.3198 27698TIP3 H139668 3.840 7.724 13.232 -0.6559 1.4045 0.5899 27698TIP3 H239669 3.762 7.786 13.118 -0.1885 -0.5531 -0.8414 27699TIP3 OH239670 0.687 7.468 13.546 -0.0079 0.0878 0.1008 27699TIP3 H139671 0.724 7.510 13.469 -1.0605 -2.4569 -1.9164 27699TIP3 H239672 0.616 7.526 13.574 -0.5175 0.3856 -1.7157 27700TIP3 OH239673 5.823 2.999 12.968 0.2805 0.2637 0.5973 27700TIP3 H139674 5.879 2.921 12.975 3.9644 2.6643 0.4701 27700TIP3 H239675 5.820 3.035 13.057 -1.7731 -0.1478 0.7479 27701TIP3 OH239676 8.291 10.044 2.882 0.3728 0.5316 -0.0374 27701TIP3 H139677 8.315 10.081 2.966 -1.9029 -1.2574 1.5385 27701TIP3 H239678 8.196 10.057 2.877 0.3343 -0.1520 -1.9572 27702TIP3 OH239679 4.786 1.231 1.909 -0.2857 -0.6362 0.7987 27702TIP3 H139680 4.806 1.322 1.888 -0.6511 -1.0622 -1.8110 27702TIP3 H239681 4.869 1.185 1.892 -0.0766 -0.8210 2.1917 27703TIP3 OH239682 6.502 4.401 4.506 -0.1127 0.4344 0.5764 27703TIP3 H139683 6.497 4.374 4.415 0.2634 1.2792 0.2902 27703TIP3 H239684 6.494 4.320 4.556 -1.2068 0.0638 -0.1750 27704TIP3 OH239685 1.924 4.623 0.804 0.3254 0.3527 -0.0917 27704TIP3 H139686 1.973 4.691 0.758 -2.8649 1.6119 -1.9641 27704TIP3 H239687 1.939 4.544 0.752 -0.5291 0.9988 -1.3603 27705TIP3 OH239688 7.297 8.304 2.269 0.3412 -0.3894 -0.0209 27705TIP3 H139689 7.223 8.272 2.320 0.4362 -0.9152 -0.2005 27705TIP3 H239690 7.297 8.398 2.282 -0.5343 -0.3506 -0.2549 27706TIP3 OH239691 7.207 3.606 0.302 -0.2142 0.1054 0.2892 27706TIP3 H139692 7.113 3.612 0.320 -0.2745 -0.7689 0.3286 27706TIP3 H239693 7.236 3.696 0.294 -1.1260 0.3811 -0.0390 27707TIP3 OH239694 8.506 7.022 1.389 0.5990 0.1135 -0.2501 27707TIP3 H139695 8.435 6.958 1.393 0.3722 0.2829 -1.3730 27707TIP3 H239696 8.494 7.076 1.467 0.1620 -0.5363 0.1486 27708TIP3 OH239697 3.303 6.760 2.641 0.1804 0.2595 0.1837 27708TIP3 H139698 3.234 6.804 2.690 1.4142 0.0391 2.2419 27708TIP3 H239699 3.346 6.703 2.705 1.7782 -0.1898 -1.1971 27709TIP3 OH239700 7.181 3.262 1.741 0.1848 0.5645 0.1638 27709TIP3 H139701 7.208 3.339 1.691 0.8904 -0.8146 -1.7109 27709TIP3 H239702 7.198 3.188 1.682 -2.2883 -0.8846 1.1334 27710TIP3 OH239703 4.508 4.217 10.106 0.1616 0.2783 -0.0870 27710TIP3 H139704 4.434 4.207 10.047 0.9800 0.6209 -1.1947 27710TIP3 H239705 4.538 4.307 10.092 0.5523 0.2766 0.6492 27711TIP3 OH239706 0.114 11.529 1.499 0.2454 -0.2981 -0.0400 27711TIP3 H139707 0.186 11.508 1.440 0.5010 0.9403 -0.1832 27711TIP3 H239708 0.095 11.621 1.483 -0.5872 -0.2962 0.8418 27712TIP3 OH239709 9.820 8.634 2.701 0.4023 0.6305 0.8122 27712TIP3 H139710 9.904 8.677 2.685 0.5100 0.3824 0.7179 27712TIP3 H239711 9.755 8.702 2.682 0.5966 0.9891 1.4218 27713TIP3 OH239712 2.718 4.347 3.679 -0.0670 0.0903 0.0799 27713TIP3 H139713 2.790 4.312 3.732 -0.7037 -2.5977 -0.6954 27713TIP3 H239714 2.722 4.299 3.597 -0.4843 2.5890 -1.5111 27714TIP3 OH239715 9.760 3.072 9.442 -0.2070 0.2275 0.1617 27714TIP3 H139716 9.699 3.030 9.503 -0.9848 -2.6107 -2.3186 27714TIP3 H239717 9.724 3.051 9.356 3.7946 -0.8734 -1.4347 27715TIP3 OH239718 6.179 4.133 13.115 0.3061 -0.5060 0.6504 27715TIP3 H139719 6.235 4.124 13.039 -0.5697 -0.9497 0.0360 27715TIP3 H239720 6.227 4.190 13.175 -0.2925 2.4656 -1.4777 27716TIP3 OH239721 5.652 3.409 4.641 0.0727 -0.3691 0.3485 27716TIP3 H139722 5.640 3.447 4.728 -2.0952 0.0104 -0.0444 27716TIP3 H239723 5.643 3.315 4.654 0.4679 -0.3670 0.6354 27717TIP3 OH239724 2.215 5.388 2.302 0.2759 -0.0067 -0.3256 27717TIP3 H139725 2.157 5.376 2.227 0.5406 -0.5627 -0.4451 27717TIP3 H239726 2.195 5.476 2.334 0.8127 0.6255 -1.6231 27718TIP3 OH239727 6.090 11.434 2.040 0.2134 0.3159 -0.2955 27718TIP3 H139728 6.154 11.462 1.975 0.0936 0.6229 -0.2821 27718TIP3 H239729 6.010 11.480 2.016 0.1436 0.3613 0.0164 27719TIP3 OH239730 7.080 2.434 5.040 -0.3407 0.6183 -0.1117 27719TIP3 H139731 7.019 2.438 5.113 0.8557 1.6686 0.8981 27719TIP3 H239732 7.031 2.468 4.965 -1.2740 0.5128 0.4433 27720TIP3 OH239733 2.508 10.679 0.131 0.0761 0.3814 0.7539 27720TIP3 H139734 2.428 10.733 0.138 1.4326 2.4868 0.9275 27720TIP3 H239735 2.522 10.669 0.037 -0.7288 -0.5679 0.7211 27721TIP3 OH239736 5.852 10.965 13.128 -0.2598 0.0590 -0.1367 27721TIP3 H139737 5.901 10.892 13.090 1.1918 0.3991 0.9893 27721TIP3 H239738 5.853 11.033 13.061 -1.6108 -0.8970 -1.1897 27722TIP3 OH239739 6.010 0.150 12.036 0.5721 0.0455 -0.3126 27722TIP3 H139740 5.926 0.105 12.032 -0.5318 2.0093 -0.4694 27722TIP3 H239741 6.063 0.096 12.094 -0.5985 -1.5299 -0.6381 27723TIP3 OH239742 8.882 6.988 9.076 -0.2074 -0.0790 -0.5251 27723TIP3 H139743 8.938 6.929 9.126 -1.3436 0.5504 1.6266 27723TIP3 H239744 8.905 7.076 9.108 -0.3336 0.4498 -1.8074 27724TIP3 OH239745 5.347 3.275 1.403 -0.8078 -0.0054 -0.1768 27724TIP3 H139746 5.313 3.248 1.488 -0.1203 -1.1407 -0.2360 27724TIP3 H239747 5.278 3.331 1.366 -1.3193 0.1036 0.9129 27725TIP3 OH239748 11.386 2.651 4.060 0.0111 -0.2241 -0.1697 27725TIP3 H139749 11.364 2.558 4.058 -0.0742 -0.2497 1.3052 27725TIP3 H239750 11.302 2.696 4.063 -0.0099 0.0010 -2.2640 27726TIP3 OH239751 10.942 4.068 9.744 0.5822 -0.6361 -0.3483 27726TIP3 H139752 10.957 4.023 9.661 -0.8956 -1.7768 -0.0518 27726TIP3 H239753 10.848 4.084 9.745 0.0332 -3.2124 2.2915 27727TIP3 OH239754 9.132 7.267 1.639 -0.1988 -0.0102 -0.4849 27727TIP3 H139755 9.047 7.252 1.598 -0.0560 0.9705 -1.1475 27727TIP3 H239756 9.188 7.299 1.569 -0.0416 2.0393 0.4995 27728TIP3 OH239757 10.661 10.408 13.091 -0.1182 0.1598 -0.4241 27728TIP3 H139758 10.755 10.420 13.100 0.0535 -0.1054 -1.7123 27728TIP3 H239759 10.631 10.388 13.180 1.1100 -0.2722 -0.0804 27729TIP3 OH239760 7.472 7.216 4.032 -0.6271 0.1361 0.0430 27729TIP3 H139761 7.400 7.156 4.052 -0.2509 -0.0041 1.0311 27729TIP3 H239762 7.465 7.284 4.099 -0.0853 0.3438 -0.1078 27730TIP3 OH239763 0.595 11.203 2.207 -0.1833 -0.4265 -0.2302 27730TIP3 H139764 0.610 11.277 2.267 -1.4076 -0.5740 0.2908 27730TIP3 H239765 0.668 11.143 2.224 0.0351 0.0041 0.3849 27731TIP3 OH239766 6.375 0.261 1.279 -0.3645 -0.2167 -0.0881 27731TIP3 H139767 6.443 0.289 1.340 -1.3557 1.0588 0.4717 27731TIP3 H239768 6.311 0.331 1.281 -0.8851 -0.5886 -1.9008 27732TIP3 OH239769 2.948 2.073 10.197 -0.0848 0.1563 0.2466 27732TIP3 H139770 2.935 2.086 10.103 -0.1714 1.7931 0.4652 27732TIP3 H239771 3.043 2.082 10.209 -0.1176 0.3399 0.3662 27733TIP3 OH239772 1.874 4.392 1.274 -0.0041 0.2623 0.2687 27733TIP3 H139773 1.854 4.396 1.181 0.9693 1.8016 0.0957 27733TIP3 H239774 1.951 4.448 1.285 0.3715 -0.5005 1.8786 27734TIP3 OH239775 7.271 8.505 1.373 -0.3210 -0.0505 -0.1495 27734TIP3 H139776 7.343 8.457 1.333 -1.0398 -0.9920 -0.3517 27734TIP3 H239777 7.267 8.472 1.463 0.0999 0.7028 0.1575 27735TIP3 OH239778 5.319 1.332 3.897 0.0300 0.3744 0.1182 27735TIP3 H139779 5.389 1.274 3.865 -0.8602 -0.8697 0.3625 27735TIP3 H239780 5.245 1.316 3.839 -0.6801 0.2158 1.0435 27736TIP3 OH239781 5.050 3.214 3.172 -0.9608 -0.2738 -0.7390 27736TIP3 H139782 5.066 3.297 3.127 -4.7734 0.8653 -0.2750 27736TIP3 H239783 5.004 3.161 3.107 -0.1269 -1.4028 -0.4378 27737TIP3 OH239784 2.925 2.237 11.535 0.2416 -0.1808 0.3601 27737TIP3 H139785 2.832 2.227 11.555 -0.2678 -1.7686 -2.3167 27737TIP3 H239786 2.949 2.320 11.576 -2.0593 -0.2169 1.9854 27738TIP3 OH239787 5.985 0.631 4.244 0.2246 0.0353 0.0178 27738TIP3 H139788 5.992 0.681 4.163 0.6024 1.0078 0.6417 27738TIP3 H239789 5.927 0.558 4.221 0.4939 0.1658 -1.1821 27739TIP3 OH239790 0.527 3.935 1.801 0.1524 -0.2425 -0.4680 27739TIP3 H139791 0.580 3.942 1.721 1.7261 -2.2849 0.2997 27739TIP3 H239792 0.494 3.846 1.801 -0.8864 0.1123 0.5648 27740TIP3 OH239793 11.073 4.010 2.599 -0.0609 0.0369 -0.2373 27740TIP3 H139794 11.086 3.933 2.544 -0.2191 0.5391 -0.9946 27740TIP3 H239795 10.991 3.993 2.645 -0.6439 0.2025 -1.1878 27741TIP3 OH239796 7.261 3.174 3.813 0.7534 -0.9048 0.8066 27741TIP3 H139797 7.167 3.180 3.825 0.6512 -0.0556 -0.2752 27741TIP3 H239798 7.280 3.080 3.823 -0.0584 -0.9627 1.9157 27742TIP3 OH239799 2.952 9.112 13.543 0.4036 -0.1331 -0.1213 27742TIP3 H139800 2.895 9.104 13.620 0.2866 -0.4591 -0.2424 27742TIP3 H239801 2.921 9.044 13.483 0.3490 0.2708 -0.5535 27743TIP3 OH239802 3.156 3.306 3.636 0.1697 -0.1985 0.2567 27743TIP3 H139803 3.191 3.392 3.613 -2.4756 1.0754 0.5133 27743TIP3 H239804 3.190 3.246 3.570 -0.1558 1.6209 -1.6416 27744TIP3 OH239805 0.761 5.637 13.069 0.2396 -0.1338 -0.0348 27744TIP3 H139806 0.669 5.658 13.085 0.2471 -1.3300 1.8794 27744TIP3 H239807 0.807 5.672 13.145 1.3818 0.2891 -0.8868 27745TIP3 OH239808 3.656 9.821 2.567 0.1875 0.0505 0.0495 27745TIP3 H139809 3.590 9.803 2.501 0.1548 -0.7814 0.2893 27745TIP3 H239810 3.739 9.796 2.526 0.0100 -1.9968 0.8344 27746TIP3 OH239811 2.495 8.076 1.510 -0.1256 0.4141 -0.4608 27746TIP3 H139812 2.481 8.158 1.557 -1.9662 -0.2334 0.2301 27746TIP3 H239813 2.528 8.016 1.577 -2.9966 -0.5839 0.2049 27747TIP3 OH239814 4.919 0.370 11.471 0.1624 0.8120 -0.2758 27747TIP3 H139815 4.845 0.399 11.524 1.3452 2.6883 0.4657 27747TIP3 H239816 4.929 0.437 11.404 0.7671 0.2369 -0.7800 27748TIP3 OH239817 3.758 11.050 3.682 -0.1358 0.3773 -0.7050 27748TIP3 H139818 3.746 11.010 3.595 1.8724 -0.6893 -0.5428 27748TIP3 H239819 3.844 11.019 3.711 0.6182 3.2130 0.3529 27749TIP3 OH239820 11.463 11.588 1.850 0.6045 -0.0035 0.0415 27749TIP3 H139821 11.421 11.545 1.775 0.6439 1.4016 -0.8317 27749TIP3 H239822 11.552 11.608 1.819 0.4581 1.0511 0.2606 27750TIP3 OH239823 2.371 5.295 12.908 -0.1885 -0.2399 -0.0831 27750TIP3 H139824 2.379 5.215 12.857 0.0986 0.7468 -1.6746 27750TIP3 H239825 2.416 5.277 12.990 2.7325 -0.6976 -1.6658 27751TIP3 OH239826 2.095 2.923 0.460 -0.5956 0.5870 0.0644 27751TIP3 H139827 2.078 2.974 0.380 -0.0053 -2.3194 -2.0698 27751TIP3 H239828 2.185 2.944 0.483 -0.2228 0.2382 -1.0219 27752TIP3 OH239829 6.710 3.296 2.471 -0.4820 0.2811 0.0255 27752TIP3 H139830 6.712 3.286 2.375 -3.0547 1.0731 -0.1972 27752TIP3 H239831 6.783 3.354 2.491 -0.2044 0.5218 -1.5403 27753TIP3 OH239832 10.293 7.527 11.418 0.3163 0.0187 0.2819 27753TIP3 H139833 10.358 7.597 11.407 1.3012 -0.8492 0.3047 27753TIP3 H239834 10.231 7.541 11.347 0.8627 0.5363 -0.1096 27754TIP3 OH239835 0.869 6.111 0.858 0.3655 0.0668 0.2128 27754TIP3 H139836 0.923 6.045 0.815 -0.0691 0.5833 -1.1710 27754TIP3 H239837 0.865 6.083 0.950 1.2096 -1.1351 -0.1011 27755TIP3 OH239838 0.424 6.883 2.095 0.6177 0.7414 -0.3354 27755TIP3 H139839 0.353 6.826 2.066 1.2714 -1.3829 1.8721 27755TIP3 H239840 0.495 6.866 2.033 0.5069 -0.2162 -0.2163 27756TIP3 OH239841 0.945 7.050 10.445 0.1223 -0.4076 0.8419 27756TIP3 H139842 0.900 7.133 10.462 0.5780 -0.4072 2.1742 27756TIP3 H239843 0.879 6.994 10.405 -0.4702 0.2781 0.8508 27757TIP3 OH239844 2.701 9.031 12.336 -0.0579 0.1295 -0.3520 27757TIP3 H139845 2.767 9.100 12.332 -1.1229 1.2047 -0.0079 27757TIP3 H239846 2.724 8.971 12.265 1.2674 0.4876 -0.2347 27758TIP3 OH239847 3.587 9.534 2.071 0.4616 -0.5722 0.1104 27758TIP3 H139848 3.656 9.566 2.013 0.6757 2.4774 1.8186 27758TIP3 H239849 3.633 9.481 2.136 0.8317 -0.5387 -0.1217 27759TIP3 OH239850 10.068 1.592 3.353 -0.0098 0.2324 -0.9169 27759TIP3 H139851 10.127 1.550 3.416 0.0377 0.9917 -0.4519 27759TIP3 H239852 9.990 1.536 3.352 -0.3631 0.6680 0.4628 27760TIP3 OH239853 4.810 11.424 3.565 -0.1558 0.6014 0.8946 27760TIP3 H139854 4.799 11.508 3.521 0.1261 0.2342 0.0873 27760TIP3 H239855 4.854 11.444 3.647 1.1320 1.1119 0.1029 27761TIP3 OH239856 10.225 5.033 12.337 -0.4088 -0.0078 -0.7465 27761TIP3 H139857 10.263 5.095 12.399 -1.3646 -0.1908 0.0664 27761TIP3 H239858 10.135 5.065 12.325 -0.3579 -0.2242 -1.7129 27762TIP3 OH239859 5.753 5.671 3.358 0.3664 0.0740 0.1702 27762TIP3 H139860 5.730 5.647 3.448 -2.3580 1.6353 -0.0066 27762TIP3 H239861 5.697 5.616 3.303 1.9421 -0.8067 -0.6280 27763TIP3 OH239862 7.069 7.230 11.716 -0.1034 1.0067 0.2675 27763TIP3 H139863 7.158 7.195 11.724 -1.2516 -2.9483 -1.6220 27763TIP3 H239864 7.020 7.186 11.786 -1.1618 0.6184 -0.6913 27764TIP3 OH239865 6.081 4.180 10.514 0.2480 0.2244 -0.4497 27764TIP3 H139866 6.155 4.226 10.474 1.1666 -0.1677 0.7253 27764TIP3 H239867 6.095 4.191 10.608 0.2345 -2.0272 -0.1299 27765TIP3 OH239868 2.818 0.587 4.625 0.4480 0.1092 -0.2307 27765TIP3 H139869 2.867 0.529 4.683 2.2890 0.3769 -1.4539 27765TIP3 H239870 2.768 0.643 4.685 0.0131 -1.5000 1.0018 27766TIP3 OH239871 7.197 9.496 2.824 0.3460 -0.4851 -0.5838 27766TIP3 H139872 7.155 9.556 2.763 0.8423 1.1199 0.5973 27766TIP3 H239873 7.242 9.553 2.887 -0.1750 -2.0688 1.3041 27767TIP3 OH239874 1.365 4.093 5.043 -0.6546 -0.1723 0.0081 27767TIP3 H139875 1.427 4.020 5.040 -0.9804 -0.4340 -0.6067 27767TIP3 H239876 1.292 4.065 4.987 -0.9230 0.4975 0.0071 27768TIP3 OH239877 6.321 9.441 3.249 0.3456 0.3020 -0.4630 27768TIP3 H139878 6.294 9.463 3.338 0.9035 0.4859 -0.3273 27768TIP3 H239879 6.367 9.358 3.258 -0.4741 -0.1838 -0.7432 27769TIP3 OH239880 6.958 6.919 12.444 -0.0525 -0.0821 0.2237 27769TIP3 H139881 6.992 6.886 12.361 1.4794 -0.2115 0.8632 27769TIP3 H239882 6.996 7.006 12.453 0.8874 -0.5707 1.3612 27770TIP3 OH239883 6.996 3.333 0.396 -0.1705 0.4850 0.4763 27770TIP3 H139884 7.055 3.378 0.457 -0.8537 0.2883 1.2989 27770TIP3 H239885 6.934 3.287 0.452 -1.4827 1.1681 -0.3592 27771TIP3 OH239886 5.053 3.247 10.911 -0.0729 -0.0176 0.4805 27771TIP3 H139887 5.117 3.243 10.841 -1.1571 -0.8896 -0.5160 27771TIP3 H239888 5.014 3.159 10.913 -2.4421 0.9196 -0.1679 27772TIP3 OH239889 11.056 5.770 3.535 0.0945 0.0936 0.0021 27772TIP3 H139890 10.999 5.845 3.550 0.3507 0.2328 0.2796 27772TIP3 H239891 11.067 5.730 3.621 -2.3798 -1.9808 -0.5077 27773TIP3 OH239892 4.321 3.529 0.700 0.3164 -0.2331 0.4250 27773TIP3 H139893 4.356 3.444 0.676 -1.9387 -1.3409 0.7986 27773TIP3 H239894 4.341 3.586 0.626 -0.4342 -1.7813 -1.0280 27774TIP3 OH239895 7.672 0.202 13.595 0.0634 0.7455 0.2010 27774TIP3 H139896 7.702 0.275 13.649 -1.2232 0.6597 1.0630 27774TIP3 H239897 7.632 0.243 13.518 0.6791 0.8916 -0.0549 27775TIP3 OH239898 11.111 7.143 0.653 0.4012 0.4258 0.2249 27775TIP3 H139899 11.112 7.238 0.657 1.8812 0.4269 0.2612 27775TIP3 H239900 11.107 7.115 0.745 -0.9790 0.4344 0.1847 27776TIP3 OH239901 6.211 1.870 12.721 0.2595 -0.4225 -0.4160 27776TIP3 H139902 6.171 1.784 12.713 0.7098 -0.5838 -0.9851 27776TIP3 H239903 6.163 1.912 12.793 0.1864 -1.2212 0.0169 27777TIP3 OH239904 5.044 9.903 2.483 0.1631 -0.3029 -0.3084 27777TIP3 H139905 4.956 9.913 2.521 0.3260 -0.3058 0.0734 27777TIP3 H239906 5.052 9.810 2.464 0.4621 -0.4721 0.5957 27778TIP3 OH239907 9.233 4.834 4.017 -0.2339 0.5975 -0.0055 27778TIP3 H139908 9.211 4.834 3.923 -0.3721 1.2065 0.0210 27778TIP3 H239909 9.187 4.758 4.052 -0.4594 0.5602 -0.3711 27779TIP3 OH239910 1.317 1.230 11.099 0.6030 0.1310 0.7221 27779TIP3 H139911 1.265 1.210 11.177 0.4289 0.2423 0.6354 27779TIP3 H239912 1.297 1.321 11.079 -0.6790 -0.3679 -0.4407 27780TIP3 OH239913 11.028 0.740 0.504 0.4349 -0.7917 -0.8003 27780TIP3 H139914 11.118 0.758 0.478 0.3151 2.6540 0.5193 27780TIP3 H239915 10.988 0.827 0.509 -2.4320 -2.0689 0.4693 27781TIP3 OH239916 9.666 4.929 12.217 -0.5098 -0.4202 0.0195 27781TIP3 H139917 9.689 4.856 12.160 0.5972 -0.9733 1.1191 27781TIP3 H239918 9.645 5.001 12.158 0.6240 -0.9569 -1.0670 27782TIP3 OH239919 6.488 1.711 4.163 -0.2127 0.0287 0.3573 27782TIP3 H139920 6.562 1.681 4.110 -0.7336 -1.6947 0.5517 27782TIP3 H239921 6.415 1.655 4.135 -1.2329 1.1094 0.7889 27783TIP3 OH239922 7.696 2.543 12.603 -0.5473 -0.0646 -0.1573 27783TIP3 H139923 7.751 2.504 12.535 0.3623 -2.1901 1.6595 27783TIP3 H239924 7.614 2.495 12.598 -0.5166 -0.1546 0.1464 27784TIP3 OH239925 2.919 1.850 10.470 0.1884 0.6441 0.1421 27784TIP3 H139926 2.981 1.919 10.493 -2.5616 3.0646 0.8533 27784TIP3 H239927 2.876 1.881 10.391 0.4587 -1.4260 -0.8712 27785TIP3 OH239928 1.911 7.715 4.339 0.1629 -0.0961 0.4475 27785TIP3 H139929 1.934 7.732 4.430 0.7817 0.8751 0.1237 27785TIP3 H239930 1.839 7.775 4.321 0.1554 -0.1647 0.2431 27786TIP3 OH239931 5.816 11.169 0.932 0.3984 -0.3480 0.1235 27786TIP3 H139932 5.804 11.213 0.848 2.2640 -0.3240 -0.1672 27786TIP3 H239933 5.783 11.231 0.997 0.3738 0.2724 -0.4747 27787TIP3 OH239934 6.414 11.072 10.101 -0.1200 -0.0987 -0.5700 27787TIP3 H139935 6.399 10.993 10.152 2.0714 -0.0687 0.2386 27787TIP3 H239936 6.362 11.140 10.144 0.6068 -0.3853 0.8128 27788TIP3 OH239937 1.945 6.381 3.715 0.4002 -0.3210 -0.0850 27788TIP3 H139938 1.885 6.401 3.787 -1.0954 -0.8323 -1.1350 27788TIP3 H239939 2.002 6.458 3.709 -0.8291 0.6617 0.3056 27789TIP3 OH239940 2.366 11.467 4.296 0.1334 -0.3138 -0.3209 27789TIP3 H139941 2.297 11.418 4.251 -1.5116 1.1108 0.5522 27789TIP3 H239942 2.336 11.475 4.386 1.3852 0.4716 0.0614 27790TIP3 OH239943 10.266 3.516 2.857 0.7292 -0.3461 -0.0516 27790TIP3 H139944 10.192 3.456 2.859 1.5263 -1.4198 2.6255 27790TIP3 H239945 10.343 3.459 2.862 1.6078 0.8230 0.1453 27791TIP3 OH239946 11.142 4.947 1.581 0.1726 0.5715 0.2396 27791TIP3 H139947 11.179 4.984 1.661 -1.8219 -0.0297 1.5363 27791TIP3 H239948 11.084 5.016 1.547 0.5641 0.6069 -0.3605 27792TIP3 OH239949 5.144 1.778 0.678 -0.1478 0.7866 -0.0537 27792TIP3 H139950 5.135 1.860 0.727 -1.7317 -0.5475 2.0000 27792TIP3 H239951 5.068 1.777 0.620 -1.6532 -0.3811 1.8231 27793TIP3 OH239952 1.031 5.011 9.633 0.3875 0.4681 0.0219 27793TIP3 H139953 1.059 5.077 9.696 1.6420 0.1316 -0.1516 27793TIP3 H239954 0.936 5.007 9.642 0.4473 1.2182 1.0952 27794TIP3 OH239955 4.615 4.473 1.196 0.5096 0.0067 0.5462 27794TIP3 H139956 4.600 4.510 1.110 2.0031 -0.4864 0.0361 27794TIP3 H239957 4.666 4.394 1.180 0.6699 -0.1912 1.8696 27795TIP3 OH239958 6.424 2.938 5.192 -0.0253 0.1236 -0.1711 27795TIP3 H139959 6.444 3.032 5.197 0.5122 -0.0059 0.1607 27795TIP3 H239960 6.496 2.896 5.238 0.3990 -0.5422 -1.3898 27796TIP3 OH239961 2.946 10.921 1.495 0.0597 0.1293 0.1271 27796TIP3 H139962 3.025 10.909 1.443 1.5041 2.3165 1.6096 27796TIP3 H239963 2.923 10.834 1.527 -1.0829 -1.3884 -4.1914 27797TIP3 OH239964 10.327 5.601 3.855 0.4694 -0.0713 -0.0345 27797TIP3 H139965 10.247 5.549 3.862 0.8563 -0.5954 0.5691 27797TIP3 H239966 10.394 5.549 3.898 0.8039 1.0542 0.8701 27798TIP3 OH239967 7.458 2.307 0.562 -0.3366 -0.8711 -0.3053 27798TIP3 H139968 7.456 2.240 0.494 0.2352 -0.3296 -0.8595 27798TIP3 H239969 7.429 2.387 0.518 -2.2629 -0.9965 0.6484 27799TIP3 OH239970 7.623 1.833 3.663 0.4151 -0.4135 -0.4795 27799TIP3 H139971 7.614 1.752 3.614 0.8945 0.1944 -1.5913 27799TIP3 H239972 7.533 1.855 3.689 -0.0168 -0.1290 -2.1036 27800TIP3 OH239973 3.997 7.557 0.104 0.2033 0.0927 -0.0508 27800TIP3 H139974 4.033 7.475 0.071 1.3848 0.3313 0.5889 27800TIP3 H239975 4.025 7.561 0.196 1.7185 2.0463 -0.5394 27801TIP3 OH239976 7.610 1.387 0.994 -0.0589 0.4904 -0.5256 27801TIP3 H139977 7.662 1.335 0.932 -0.5406 -0.1731 -0.3933 27801TIP3 H239978 7.673 1.444 1.037 0.2766 0.9858 -1.6488 27802TIP3 OH239979 6.570 0.938 1.978 0.2860 -0.3367 -0.4792 27802TIP3 H139980 6.660 0.905 1.975 0.6589 0.6806 -2.2824 27802TIP3 H239981 6.569 1.009 1.914 -1.3736 0.8259 0.7599 27803TIP3 OH239982 6.469 1.052 10.741 0.0904 -0.1539 0.7149 27803TIP3 H139983 6.483 1.064 10.835 -0.1426 -1.6537 0.9745 27803TIP3 H239984 6.375 1.032 10.734 0.3606 -1.3910 0.3479 27804TIP3 OH239985 4.447 11.605 9.978 -0.0291 0.2947 0.2509 27804TIP3 H139986 4.533 11.589 9.939 0.3397 1.4625 0.5321 27804TIP3 H239987 4.385 11.565 9.918 0.6524 0.2835 -0.4590 27805TIP3 OH239988 5.974 1.797 13.338 -0.3032 -0.1005 0.0466 27805TIP3 H139989 5.903 1.859 13.329 -1.6048 -1.4807 0.4248 27805TIP3 H239990 5.997 1.799 13.430 -0.4935 -0.3156 0.1012 27806TIP3 OH239991 0.781 7.194 4.318 0.1339 0.2286 0.5536 27806TIP3 H139992 0.706 7.211 4.262 0.5900 -0.9004 -0.4524 27806TIP3 H239993 0.774 7.258 4.389 0.2526 2.6104 -1.4438 27807TIP3 OH239994 5.886 1.610 3.668 0.4798 -0.4732 -0.1127 27807TIP3 H139995 5.950 1.616 3.738 0.1334 0.8109 0.1123 27807TIP3 H239996 5.935 1.627 3.588 0.5636 -0.2378 -0.0122 27808TIP3 OH239997 1.872 6.856 2.880 -0.0690 0.5798 0.2081 27808TIP3 H139998 1.801 6.894 2.933 0.0254 0.7590 0.2076 27808TIP3 H239999 1.856 6.762 2.884 0.6235 0.4850 1.5714 27809TIP3 OH240000 9.112 0.379 2.470 0.4943 -0.9167 0.1184 27809TIP3 H140001 9.053 0.422 2.408 -1.3857 -2.5218 0.7006 27809TIP3 H240002 9.146 0.450 2.524 -0.7961 0.0958 -0.3407 27810TIP3 OH240003 10.570 4.497 13.480 -0.0463 -0.1435 0.5045 27810TIP3 H140004 10.560 4.553 13.403 0.7884 -1.0238 -0.2872 27810TIP3 H240005 10.484 4.494 13.520 -1.2474 -1.8696 -1.9761 27811TIP3 OH240006 9.305 4.009 4.130 0.3200 0.6147 -0.4000 27811TIP3 H140007 9.311 3.926 4.177 0.1000 -0.1903 -1.7585 27811TIP3 H240008 9.222 4.004 4.083 -0.2358 2.0860 0.3546 27812TIP3 OH240009 1.676 10.193 12.476 -0.3164 0.1809 0.1799 27812TIP3 H140010 1.649 10.120 12.420 -1.1149 0.5977 0.0175 27812TIP3 H240011 1.697 10.264 12.416 -0.5754 0.4314 0.3813 27813TIP3 OH240012 9.505 1.802 3.541 0.0602 -0.2432 0.3211 27813TIP3 H140013 9.573 1.797 3.474 0.4845 0.6458 0.6678 27813TIP3 H240014 9.427 1.830 3.494 -0.1939 -1.6618 -0.1528 27814TIP3 OH240015 9.437 6.001 3.525 0.2981 -0.4930 0.0155 27814TIP3 H140016 9.382 6.079 3.530 -0.5396 -1.1381 1.5268 27814TIP3 H240017 9.471 5.989 3.613 -0.2696 -2.2795 0.0404 27815TIP3 OH240018 6.958 9.880 11.840 0.1530 -0.2731 0.8601 27815TIP3 H140019 6.971 9.974 11.851 0.5193 -0.0190 -1.3854 27815TIP3 H240020 6.877 9.861 11.887 1.9957 0.3704 4.6945 27816TIP3 OH240021 0.673 11.563 11.366 0.3623 -0.0148 0.0787 27816TIP3 H140022 0.667 11.655 11.341 0.5764 0.3249 1.2066 27816TIP3 H240023 0.727 11.523 11.299 -1.2344 0.2685 -1.4513 27817TIP3 OH240024 9.016 3.599 13.239 -0.2191 0.3093 0.9533 27817TIP3 H140025 9.108 3.575 13.249 -0.1511 0.9139 1.8690 27817TIP3 H240026 9.016 3.662 13.166 -0.3979 -2.2622 -1.4409 27818TIP3 OH240027 10.229 0.780 13.008 -0.5726 0.4249 0.1455 27818TIP3 H140028 10.249 0.699 13.054 -0.3605 0.5817 0.3294 27818TIP3 H240029 10.312 0.807 12.970 -0.7275 0.3430 -0.2587 27819TIP3 OH240030 0.772 4.710 4.207 -0.0298 -0.5455 -0.1380 27819TIP3 H140031 0.816 4.664 4.278 0.1824 -1.1999 -0.6764 27819TIP3 H240032 0.746 4.641 4.146 0.9211 0.0821 -1.3092 27820TIP3 OH240033 1.659 8.775 1.682 0.3534 -0.0434 0.7036 27820TIP3 H140034 1.710 8.838 1.731 1.5600 0.6067 -1.2635 27820TIP3 H240035 1.711 8.695 1.683 0.1195 -0.1922 0.9484 27821TIP3 OH240036 10.093 3.326 11.384 0.7259 -0.2055 0.3031 27821TIP3 H140037 10.147 3.375 11.322 1.3258 -1.1728 0.0369 27821TIP3 H240038 10.028 3.283 11.330 2.7839 -3.1448 -0.1006 27822TIP3 OH240039 8.451 6.639 11.037 -0.3624 0.4102 0.1407 27822TIP3 H140040 8.484 6.729 11.038 -3.8781 1.9257 -2.3384 27822TIP3 H240041 8.485 6.602 10.956 -1.4604 0.6403 -0.4400 27823TIP3 OH240042 3.003 4.792 1.423 0.2954 -0.0309 0.3052 27823TIP3 H140043 3.066 4.807 1.493 1.8237 -2.7815 -0.3249 27823TIP3 H240044 3.056 4.792 1.343 -1.3560 2.7221 -0.9239 27824TIP3 OH240045 9.868 9.189 3.918 -0.5975 0.1076 -0.8073 27824TIP3 H140046 9.872 9.197 3.823 -2.7044 0.6041 -0.9035 27824TIP3 H240047 9.813 9.262 3.946 0.0290 -0.0076 0.7999 27825TIP3 OH240048 10.087 3.758 4.447 -0.0613 -0.5518 0.7431 27825TIP3 H140049 9.993 3.767 4.464 -0.0326 -1.1151 1.2384 27825TIP3 H240050 10.130 3.794 4.524 0.1471 0.2476 0.2605 27826TIP3 OH240051 2.505 5.534 13.571 -0.2985 -0.1005 0.0116 27826TIP3 H140052 2.550 5.452 13.589 -2.4639 -1.2123 0.7604 27826TIP3 H240053 2.508 5.582 13.654 -1.8260 -0.8997 0.5613 27827TIP3 OH240054 11.435 0.139 8.524 -0.0576 0.0908 0.0695 27827TIP3 H140055 11.529 0.122 8.517 0.3555 1.5586 1.4816 27827TIP3 H240056 11.398 0.101 8.444 1.7541 -0.3240 -0.6261 27828TIP3 OH240057 8.999 9.777 0.710 -0.7785 0.2308 -0.2834 27828TIP3 H140058 9.065 9.785 0.779 -0.9933 -0.2253 -0.0205 27828TIP3 H240059 9.050 9.768 0.630 -0.4026 -2.7168 0.1509 27829TIP3 OH240060 10.379 2.841 4.906 -0.0634 -0.5841 0.6870 27829TIP3 H140061 10.299 2.876 4.867 -0.5241 -3.0883 -0.8712 27829TIP3 H240062 10.407 2.908 4.969 -0.7399 2.5361 -2.0534 27830TIP3 OH240063 3.043 3.088 0.944 -0.3725 -0.6385 0.4686 27830TIP3 H140064 2.982 3.050 0.881 -0.9342 0.5438 0.2708 27830TIP3 H240065 3.005 3.173 0.967 -0.0438 -0.9150 2.1999 27831TIP3 OH240066 11.281 1.150 9.181 0.0765 0.8504 -0.1324 27831TIP3 H140067 11.198 1.128 9.138 0.2191 -1.4984 0.6612 27831TIP3 H240068 11.306 1.235 9.143 -1.0803 0.1115 -2.7732 27832TIP3 OH240069 9.983 11.411 10.643 0.0859 0.3481 -0.5605 27832TIP3 H140070 9.972 11.485 10.583 -1.6736 0.3557 -0.2823 27832TIP3 H240071 9.935 11.339 10.602 3.1876 -1.2430 -1.6878 27833TIP3 OH240072 2.905 6.794 12.227 -0.3626 -0.1435 -0.7883 27833TIP3 H140073 2.940 6.862 12.285 -0.3788 -1.4254 0.7747 27833TIP3 H240074 2.847 6.842 12.168 -0.0333 1.2729 -0.0240 27834TIP3 OH240075 5.232 4.970 3.696 0.1018 -0.7683 -0.3260 27834TIP3 H140076 5.280 4.998 3.618 -0.5708 -0.8889 -0.7933 27834TIP3 H240077 5.258 4.879 3.709 2.8958 0.1694 1.6492 27835TIP3 OH240078 10.603 6.303 2.294 -0.5669 -0.2682 0.1421 27835TIP3 H140079 10.619 6.364 2.222 1.5160 0.6735 1.3263 27835TIP3 H240080 10.675 6.241 2.290 -1.6245 -1.5479 0.1412 27836TIP3 OH240081 2.178 0.954 3.023 -0.5363 -0.8078 -0.2051 27836TIP3 H140082 2.226 0.963 3.106 -2.1100 -1.1231 0.7956 27836TIP3 H240083 2.199 1.033 2.974 3.3365 -2.2080 -1.1806 27837TIP3 OH240084 8.446 0.759 2.271 -0.0462 0.0631 0.0417 27837TIP3 H140085 8.439 0.751 2.176 -0.4825 2.1309 -0.1503 27837TIP3 H240086 8.372 0.707 2.305 -0.9918 0.7709 -0.8606 27838TIP3 OH240087 9.528 1.820 12.418 -0.7553 0.8407 0.0323 27838TIP3 H140088 9.536 1.911 12.390 -0.0387 0.4412 -1.1252 27838TIP3 H240089 9.449 1.788 12.374 -0.3954 0.5997 -0.4454 27839TIP3 OH240090 10.372 4.966 3.080 -0.2749 0.9967 -0.4371 27839TIP3 H140091 10.335 4.957 2.992 0.7458 -0.9446 -0.7222 27839TIP3 H240092 10.307 4.926 3.138 -0.6713 1.7283 -0.3678 27840TIP3 OH240093 5.807 0.980 2.334 -0.1538 -0.1215 -0.8374 27840TIP3 H140094 5.764 0.977 2.248 -0.6444 -0.0828 -0.5986 27840TIP3 H240095 5.816 0.888 2.359 1.6973 -0.2274 -1.7521 27841TIP3 OH240096 7.599 2.993 5.067 0.3419 -0.0741 0.3352 27841TIP3 H140097 7.555 3.057 5.010 -1.2895 0.4641 2.0909 27841TIP3 H240098 7.644 3.047 5.133 1.6911 -0.7025 -0.0278 27842TIP3 OH240099 7.600 4.744 12.944 -0.3515 -0.2120 -0.3488 27842TIP3 H140100 7.652 4.669 12.917 2.1462 1.2888 -0.0222 27842TIP3 H240101 7.621 4.812 12.880 -3.7780 -0.1217 -1.6049 27843TIP3 OH240102 9.570 7.546 11.156 -0.4709 -0.1013 0.2098 27843TIP3 H140103 9.498 7.513 11.102 0.6823 1.1813 -2.3261 27843TIP3 H240104 9.566 7.495 11.237 -3.4748 -0.8484 -0.3112 27844TIP3 OH240105 10.373 7.665 2.026 -0.6866 -0.0447 0.4501 27844TIP3 H140106 10.370 7.652 2.121 1.7314 -1.7095 0.3860 27844TIP3 H240107 10.453 7.621 1.998 -0.2144 2.1887 -2.1276 27845TIP3 OH240108 6.037 6.130 4.582 0.1533 0.0112 0.3643 27845TIP3 H140109 5.950 6.091 4.597 0.5910 -0.8762 0.7018 27845TIP3 H240110 6.028 6.221 4.610 -0.5269 -0.2187 0.9226 27846TIP3 OH240111 4.528 1.690 3.640 -0.1219 0.2937 -0.2440 27846TIP3 H140112 4.576 1.773 3.632 -0.5722 0.7487 1.3809 27846TIP3 H240113 4.441 1.710 3.605 0.0528 0.2229 -0.7309 27847TIP3 OH240114 10.776 11.345 9.828 0.5162 0.1776 0.1943 27847TIP3 H140115 10.801 11.384 9.745 0.7911 -0.0700 0.1581 27847TIP3 H240116 10.777 11.418 9.890 3.1676 -0.0906 0.6001 27848TIP3 OH240117 6.522 3.049 1.008 -0.0957 0.7512 -0.0179 27848TIP3 H140118 6.579 3.046 1.085 0.1260 1.8394 -0.1127 27848TIP3 H240119 6.471 3.129 1.019 -2.2780 -0.6189 0.4918 27849TIP3 OH240120 8.689 6.383 3.516 -0.2267 -0.2762 -0.0757 27849TIP3 H140121 8.738 6.398 3.435 -0.0536 -1.2753 -0.1713 27849TIP3 H240122 8.598 6.401 3.493 -0.0425 0.5835 -0.1712 27850TIP3 OH240123 8.786 4.580 1.127 -0.4577 0.0706 0.9221 27850TIP3 H140124 8.823 4.581 1.039 -1.4596 0.8963 0.4798 27850TIP3 H240125 8.830 4.507 1.171 0.6263 0.1340 -0.0039 27851TIP3 OH240126 10.050 9.504 2.968 0.2764 0.5369 0.4984 27851TIP3 H140127 9.964 9.463 2.958 0.7667 -0.4938 0.3494 27851TIP3 H240128 10.072 9.535 2.880 0.2999 0.2932 0.4173 27852TIP3 OH240129 9.758 2.900 3.935 0.6369 -0.3709 0.0278 27852TIP3 H140130 9.831 2.853 3.895 1.8750 1.9794 -0.6490 27852TIP3 H240131 9.794 2.937 4.015 0.3198 1.0900 -0.4799 27853TIP3 OH240132 2.460 4.303 1.448 0.1204 -0.1184 -0.1307 27853TIP3 H140133 2.488 4.231 1.505 -1.3291 -1.3609 -0.8740 27853TIP3 H240134 2.517 4.376 1.470 1.5132 -1.4367 0.8266 27854TIP3 OH240135 2.412 5.070 2.687 0.2668 0.1732 -0.2710 27854TIP3 H140136 2.469 4.997 2.710 0.1994 -0.2225 -1.2769 27854TIP3 H240137 2.338 5.028 2.643 0.0379 0.8216 -0.5093 27855TIP3 OH240138 2.237 4.922 2.560 0.4269 0.4774 0.1140 27855TIP3 H140139 2.199 4.989 2.503 -0.2441 0.1344 0.1576 27855TIP3 H240140 2.289 4.868 2.500 -0.2774 0.1183 -0.1817 27856TIP3 OH240141 8.672 8.924 10.614 0.7013 0.9800 -0.2204 27856TIP3 H140142 8.587 8.881 10.628 0.3422 1.9449 0.6445 27856TIP3 H240143 8.707 8.881 10.535 -0.3939 0.2752 -0.3507 27857TIP3 OH240144 8.086 5.858 0.564 0.3045 0.1769 0.0273 27857TIP3 H140145 8.151 5.789 0.576 -2.3617 -2.2452 1.7781 27857TIP3 H240146 8.004 5.812 0.545 -0.8653 3.0961 -3.2838 27858TIP3 OH240147 9.206 0.350 10.307 -0.1818 -0.0098 -0.5827 27858TIP3 H140148 9.265 0.420 10.277 -0.4457 0.3483 -0.2740 27858TIP3 H240149 9.139 0.396 10.358 1.1932 -0.7363 2.0522 27859TIP3 OH240150 5.533 2.159 1.051 0.1285 0.0221 -0.1848 27859TIP3 H140151 5.515 2.192 1.139 0.1301 -0.4760 0.0087 27859TIP3 H240152 5.470 2.088 1.038 -0.3174 0.5324 -0.8523 27860TIP3 OH240153 7.128 7.502 11.752 0.4072 0.9065 -0.0167 27860TIP3 H140154 7.219 7.500 11.782 0.6723 2.7878 -0.5983 27860TIP3 H240155 7.118 7.420 11.703 0.6366 -1.1432 3.0614 27861TIP3 OH240156 2.266 6.061 2.132 0.3048 -0.2258 -1.0087 27861TIP3 H140157 2.195 6.033 2.075 -0.2487 -0.3087 -0.2782 27861TIP3 H240158 2.325 5.985 2.136 -0.3950 -0.7459 -0.2991 27862TIP3 OH240159 7.874 9.274 12.673 0.2082 -0.1358 0.0650 27862TIP3 H140160 7.888 9.182 12.693 0.5217 -0.1552 -0.2425 27862TIP3 H240161 7.929 9.291 12.597 -0.4812 0.0964 -0.3925 27863TIP3 OH240162 6.573 11.333 10.778 -0.3902 -0.0012 -0.5428 27863TIP3 H140163 6.614 11.294 10.855 -0.0479 -0.1740 -0.8104 27863TIP3 H240164 6.610 11.285 10.704 -0.8280 0.0633 -0.8070 27864TIP3 OH240165 3.676 4.393 0.473 0.5786 0.2890 -0.7016 27864TIP3 H140166 3.603 4.454 0.483 0.3693 -0.0102 -0.3677 27864TIP3 H240167 3.725 4.401 0.555 0.9802 0.5705 -0.9724 27865TIP3 OH240168 2.579 3.967 4.058 -0.1948 -0.6106 -0.6926 27865TIP3 H140169 2.516 3.907 4.097 -1.4666 1.2015 0.1502 27865TIP3 H240170 2.639 3.910 4.010 -2.5127 -2.4431 -1.6520 27866TIP3 OH240171 8.422 11.344 3.154 0.5359 0.5320 0.2874 27866TIP3 H140172 8.350 11.395 3.191 1.4089 1.7296 0.3867 27866TIP3 H240173 8.390 11.316 3.068 0.2579 1.7480 -0.0106 27867TIP3 OH240174 1.177 9.952 2.586 -0.1296 0.2241 0.0884 27867TIP3 H140175 1.089 9.941 2.549 -0.3044 1.1003 0.2287 27867TIP3 H240176 1.202 10.041 2.562 0.8139 -0.0917 -0.1344 27868TIP3 OH240177 5.668 1.108 2.736 -0.1903 0.1213 -0.2081 27868TIP3 H140178 5.709 1.141 2.656 -1.4363 0.2475 -0.8177 27868TIP3 H240179 5.741 1.076 2.789 0.5630 -1.0021 -1.8565 27869TIP3 OH240180 5.706 9.331 3.547 -0.2414 -0.4021 0.2078 27869TIP3 H140181 5.646 9.348 3.474 1.7365 1.2546 -1.1860 27869TIP3 H240182 5.788 9.306 3.504 0.5788 -0.8179 1.9476 27870TIP3 OH240183 2.882 9.931 9.776 0.0287 -0.0017 0.0127 27870TIP3 H140184 2.881 9.922 9.871 -1.3707 -0.0736 0.0131 27870TIP3 H240185 2.974 9.948 9.754 0.3568 0.0753 1.3738 27871TIP3 OH240186 10.127 7.703 1.840 -0.1979 0.3846 -0.2297 27871TIP3 H140187 10.073 7.771 1.881 -2.0048 -0.9470 -0.2924 27871TIP3 H240188 10.206 7.699 1.894 -1.5159 0.2561 1.8030 27872TIP3 OH240189 1.788 3.539 13.065 0.1844 0.0758 0.4407 27872TIP3 H140190 1.808 3.623 13.106 2.0912 -0.2611 0.3296 27872TIP3 H240191 1.860 3.482 13.092 0.0391 -0.9272 -1.1450 27873TIP3 OH240192 3.315 11.235 9.164 0.0309 -0.2047 0.0636 27873TIP3 H140193 3.280 11.216 9.077 -0.4511 -0.7376 0.3689 27873TIP3 H240194 3.357 11.154 9.192 -0.7204 -0.3665 0.7517 27874TIP3 OH240195 1.434 5.054 0.930 0.1493 -0.3814 0.3395 27874TIP3 H140196 1.452 5.092 0.844 -0.3607 0.7641 0.7105 27874TIP3 H240197 1.340 5.066 0.942 -0.1655 -2.3413 0.2422 27875TIP3 OH240198 5.583 2.571 2.122 -0.3851 0.2080 0.2753 27875TIP3 H140199 5.595 2.647 2.065 0.3634 -0.5350 -0.5976 27875TIP3 H240200 5.669 2.559 2.164 -0.2178 -0.6976 -0.3027 27876TIP3 OH240201 11.410 8.718 2.959 -0.2317 -0.0430 -0.3613 27876TIP3 H140202 11.443 8.644 3.009 0.5360 0.3121 -0.3206 27876TIP3 H240203 11.451 8.709 2.873 1.3392 1.2937 0.1844 27877TIP3 OH240204 7.996 10.193 3.539 -0.4097 -0.1368 -0.3129 27877TIP3 H140205 7.969 10.280 3.510 1.2717 -0.2830 -2.5438 27877TIP3 H240206 8.081 10.207 3.581 -0.2261 -0.6723 -0.4956 27878TIP3 OH240207 9.993 1.667 11.982 0.2623 -0.0956 0.2653 27878TIP3 H140208 10.067 1.725 11.962 0.9258 -0.6187 1.0981 27878TIP3 H240209 9.941 1.716 12.046 0.3805 -0.0839 0.3540 27879TIP3 OH240210 9.515 0.937 3.043 0.3747 -0.2523 0.2322 27879TIP3 H140211 9.437 0.994 3.039 0.7752 0.3975 1.3828 27879TIP3 H240212 9.587 0.993 3.015 0.3764 -1.0247 -1.4330 27880TIP3 OH240213 2.916 3.561 4.227 -0.2655 -0.0403 -0.1087 27880TIP3 H140214 2.957 3.522 4.150 -0.8325 0.2730 -0.5740 27880TIP3 H240215 2.963 3.643 4.240 -0.5585 0.1886 -0.4778 27881TIP3 OH240216 6.187 0.287 4.531 -0.5245 -0.1487 -0.1857 27881TIP3 H140217 6.142 0.340 4.465 0.1609 0.1865 -0.3876 27881TIP3 H240218 6.273 0.328 4.541 0.4028 -1.7454 -1.0509 27882TIP3 OH240219 3.921 3.322 3.727 -0.3652 0.0262 0.3369 27882TIP3 H140220 3.969 3.249 3.766 0.2119 1.3023 2.1747 27882TIP3 H240221 3.829 3.294 3.731 -0.1203 -0.7633 0.6594 27883TIP3 OH240222 2.619 3.481 13.593 0.7992 -0.4755 0.1665 27883TIP3 H140223 2.642 3.391 13.617 0.8666 -1.0351 -1.8679 27883TIP3 H240224 2.623 3.482 13.498 -2.1823 0.8796 -0.0284 27884TIP3 OH240225 8.221 2.225 0.081 0.1907 0.1377 0.3050 27884TIP3 H140226 8.239 2.174 0.002 0.8391 0.6510 0.1113 27884TIP3 H240227 8.136 2.266 0.064 0.3788 0.3351 -0.1834 27885TIP3 OH240228 10.116 4.749 3.044 -0.1571 -0.1866 -0.5649 27885TIP3 H140229 10.173 4.748 3.122 1.1402 1.4722 -1.4429 27885TIP3 H240230 10.034 4.711 3.075 0.6806 -0.6132 1.3232 27886TIP3 OH240231 0.183 4.824 3.643 -0.0440 0.1652 -0.1225 27886TIP3 H140232 0.206 4.906 3.687 0.1056 0.1682 -0.2090 27886TIP3 H240233 0.182 4.759 3.714 1.7278 -0.1437 -0.3402 27887TIP3 OH240234 11.059 0.780 12.194 0.4420 0.3419 -0.2988 27887TIP3 H140235 11.014 0.843 12.138 1.4514 1.4322 0.0709 27887TIP3 H240236 11.116 0.731 12.135 1.5651 1.5416 -0.2431 27888TIP3 OH240237 0.743 10.567 12.253 -0.2516 0.6008 -0.8753 27888TIP3 H140238 0.767 10.518 12.174 -1.9680 1.0121 -1.7073 27888TIP3 H240239 0.809 10.637 12.259 0.6332 -0.1815 -1.2101 27889TIP3 OH240240 10.955 10.439 12.922 0.3015 0.3987 0.1755 27889TIP3 H140241 10.933 10.365 12.865 0.6884 0.9704 -0.7372 27889TIP3 H240242 10.914 10.515 12.880 0.1936 0.7580 0.9202 27890TIP3 OH240243 2.765 8.819 12.136 0.5415 0.0577 0.0138 27890TIP3 H140244 2.855 8.839 12.108 0.1127 -0.5455 -1.9690 27890TIP3 H240245 2.761 8.724 12.137 0.0942 0.0790 0.7403 27891TIP3 OH240246 2.616 10.301 9.016 -0.0662 -0.2043 -0.5503 27891TIP3 H140247 2.572 10.220 9.040 -0.8414 0.4827 0.3885 27891TIP3 H240248 2.648 10.337 9.098 -2.6596 2.1219 -0.4165 27892TIP3 OH240249 4.740 0.193 2.488 -0.2749 0.0025 -0.0771 27892TIP3 H140250 4.653 0.220 2.458 -1.2680 -0.1926 2.4054 27892TIP3 H240251 4.745 0.099 2.468 0.2547 0.4020 -2.0724 27893TIP3 OH240252 9.549 9.474 13.083 -0.0696 0.1518 -0.2980 27893TIP3 H140253 9.540 9.434 12.997 0.7777 1.5521 -1.0761 27893TIP3 H240254 9.642 9.467 13.103 -0.5148 -1.8343 1.3947 27894TIP3 OH240255 6.511 3.187 4.071 0.3600 -0.0013 -0.3026 27894TIP3 H140256 6.438 3.125 4.064 0.2322 0.2256 -1.0577 27894TIP3 H240257 6.489 3.257 4.009 1.8326 -0.5505 -1.5010 27895TIP3 OH240258 4.036 11.442 10.751 -0.0643 0.1338 -0.3010 27895TIP3 H140259 4.101 11.512 10.753 1.1300 -0.8587 -1.8571 27895TIP3 H240260 3.997 11.447 10.664 -0.4423 -0.7115 -0.1923 27896TIP3 OH240261 6.373 4.581 1.584 0.6197 0.0622 -0.2655 27896TIP3 H140262 6.297 4.553 1.635 1.6221 0.3224 1.4197 27896TIP3 H240263 6.431 4.505 1.583 -0.2395 -0.6647 -2.8400 27897TIP3 OH240264 8.692 1.768 4.010 -0.5370 0.0103 0.7021 27897TIP3 H140265 8.717 1.788 3.920 0.5281 -1.5842 0.6100 27897TIP3 H240266 8.596 1.767 4.009 -0.5273 -0.8366 -0.6084 27898TIP3 OH240267 5.832 11.521 0.378 -0.2364 -0.2477 0.0375 27898TIP3 H140268 5.855 11.428 0.371 0.3337 -0.1451 0.3913 27898TIP3 H240269 5.740 11.522 0.403 -0.3184 -0.7148 -0.2470 27899TIP3 OH240270 11.336 11.185 0.225 -0.4184 0.2170 -0.4860 27899TIP3 H140271 11.362 11.267 0.184 0.6881 0.0567 -0.1251 27899TIP3 H240272 11.304 11.209 0.312 0.2214 0.2397 -0.2533 27900TIP3 OH240273 4.857 1.313 3.490 -0.3057 0.0179 -0.5492 27900TIP3 H140274 4.766 1.335 3.513 -0.9373 -2.2657 -0.5977 27900TIP3 H240275 4.852 1.277 3.402 0.2312 -2.2867 0.2957 27901TIP3 OH240276 10.291 8.221 3.115 -0.4531 0.3486 -0.5793 27901TIP3 H140277 10.383 8.205 3.134 -0.5313 0.6043 0.0186 27901TIP3 H240278 10.287 8.226 3.019 0.0256 -0.4069 -0.6505 27902TIP3 OH240279 10.085 9.531 10.624 -0.0272 0.2786 0.2447 27902TIP3 H140280 10.048 9.560 10.707 -0.4645 1.5304 -0.3649 27902TIP3 H240281 10.012 9.488 10.579 -0.1437 0.7453 -0.0194 27903TIP3 OH240282 7.810 10.325 13.181 0.2899 0.4029 0.3593 27903TIP3 H140283 7.820 10.396 13.117 0.5198 0.2903 0.2688 27903TIP3 H240284 7.900 10.305 13.208 0.4041 -1.1534 -1.0469 27904TIP3 OH240285 8.859 2.501 3.566 0.0639 0.0779 0.1790 27904TIP3 H140286 8.795 2.496 3.637 -0.1483 -0.2237 -0.0294 27904TIP3 H240287 8.819 2.451 3.495 0.5446 -0.1226 0.0509 27905TIP3 OH240288 8.806 0.340 3.750 -0.1970 -0.0960 -0.4205 27905TIP3 H140289 8.822 0.280 3.677 0.0577 0.3065 -0.6950 27905TIP3 H240290 8.890 0.347 3.795 0.2326 1.3653 -1.3800 27906TIP3 OH240291 8.180 3.887 0.172 0.2290 -0.0698 0.0785 27906TIP3 H140292 8.250 3.822 0.171 0.4809 0.1978 -0.8313 27906TIP3 H240293 8.139 3.880 0.085 -0.6223 0.0450 0.4608 27907TIP3 OH240294 1.396 6.395 9.520 -0.4347 -0.1210 -0.1497 27907TIP3 H140295 1.437 6.481 9.534 -0.5821 -0.1531 0.5307 27907TIP3 H240296 1.344 6.381 9.599 0.2482 -1.2167 0.1315 27908TIP3 OH240297 8.577 7.491 2.337 0.0925 -0.4961 0.1139 27908TIP3 H140298 8.518 7.551 2.382 1.5518 -0.3195 1.9163 27908TIP3 H240299 8.665 7.522 2.360 0.9259 -0.8242 -2.3603 27909TIP3 OH240300 3.061 4.545 3.095 -0.0505 0.1165 -0.2329 27909TIP3 H140301 3.108 4.616 3.051 0.5970 1.5180 2.4607 27909TIP3 H240302 3.009 4.589 3.162 -1.7404 -1.8017 -0.1806 27910TIP3 OH240303 8.147 11.450 3.977 -0.6229 0.1859 -0.4948 27910TIP3 H140304 8.095 11.412 4.047 -1.0032 3.0512 0.9257 27910TIP3 H240305 8.110 11.537 3.964 0.9050 0.5992 -2.6899 27911TIP3 OH240306 7.232 6.397 5.304 0.0714 -0.2732 -0.6272 27911TIP3 H140307 7.292 6.378 5.232 -0.0136 -0.0158 -0.7666 27911TIP3 H240308 7.145 6.391 5.265 0.0343 0.1630 -0.6214 27912TIP3 OH240309 7.559 6.770 1.082 -0.0853 0.2432 0.6115 27912TIP3 H140310 7.622 6.698 1.081 -0.0340 0.2903 0.4453 27912TIP3 H240311 7.491 6.743 1.021 -0.7161 -0.2401 1.4973 27913TIP3 OH240312 -0.015 9.642 0.078 -0.4973 -0.4871 0.0901 27913TIP3 H140313 0.036 9.639 0.159 -2.2040 0.8542 1.2824 27913TIP3 H240314 0.051 9.644 0.009 1.1104 1.2132 1.5572 27914TIP3 OH240315 2.788 0.620 2.912 0.1373 0.2098 -0.2302 27914TIP3 H140316 2.772 0.528 2.934 1.5813 0.1065 0.4599 27914TIP3 H240317 2.842 0.653 2.984 -0.1324 1.5315 -0.6105 27915TIP3 OH240318 9.068 4.454 2.578 0.4230 0.3117 0.0198 27915TIP3 H140319 9.000 4.436 2.513 0.5642 -0.0131 -0.0399 27915TIP3 H240320 9.096 4.368 2.608 -0.2278 0.4652 1.1232 27916TIP3 OH240321 4.535 9.577 12.737 0.1811 0.0438 0.2669 27916TIP3 H140322 4.524 9.611 12.826 -0.1222 0.8817 -0.0790 27916TIP3 H240323 4.466 9.512 12.728 0.6689 -0.5869 0.8853 27917TIP3 OH240324 1.668 10.092 3.781 -0.5171 0.0292 -0.3788 27917TIP3 H140325 1.725 10.021 3.752 -0.9076 0.6323 -2.8030 27917TIP3 H240326 1.585 10.078 3.735 -0.2278 2.6656 -1.9282 27918TIP3 OH240327 8.833 7.280 11.013 0.1670 0.2517 -0.0012 27918TIP3 H140328 8.803 7.325 10.933 2.2015 0.4330 -0.7070 27918TIP3 H240329 8.889 7.344 11.057 1.0397 -0.7031 0.3057 27919TIP3 OH240330 7.922 7.683 11.605 -0.4683 -0.2193 0.1912 27919TIP3 H140331 7.885 7.769 11.625 -0.1294 0.2353 -1.0412 27919TIP3 H240332 8.003 7.680 11.657 -0.4375 0.2499 0.1768 27920TIP3 OH240333 5.684 10.729 11.458 -0.1982 0.5115 -0.2761 27920TIP3 H140334 5.733 10.652 11.428 -1.0275 -0.4416 0.7443 27920TIP3 H240335 5.638 10.760 11.380 -1.4912 -1.2982 -0.2917 27921TIP3 OH240336 8.329 9.540 13.549 -0.2558 0.7408 0.1771 27921TIP3 H140337 8.415 9.513 13.581 -0.3917 -0.2673 -0.2839 27921TIP3 H240338 8.278 9.557 13.628 0.5403 1.9837 0.4566 27922TIP3 OH240339 1.377 6.979 12.610 0.2253 -0.5332 -0.2744 27922TIP3 H140340 1.412 6.892 12.589 -0.0266 -0.6294 -0.3006 27922TIP3 H240341 1.330 6.966 12.692 2.5605 0.1831 1.2522 27923TIP3 OH240342 8.764 4.550 10.075 -0.3741 0.1051 0.3657 27923TIP3 H140343 8.751 4.476 10.133 -2.1140 -0.5973 -0.8381 27923TIP3 H240344 8.736 4.626 10.126 -1.0449 -0.3937 0.7590 27924TIP3 OH240345 2.677 5.084 4.250 -0.2240 0.5707 0.0319 27924TIP3 H140346 2.661 5.063 4.342 0.3162 -0.3705 -0.0830 27924TIP3 H240347 2.649 5.176 4.242 -3.0872 -0.1675 0.4426 27925TIP3 OH240348 6.942 8.071 4.276 0.3925 0.1122 0.0090 27925TIP3 H140349 6.920 8.132 4.205 0.7520 0.1265 -0.0953 27925TIP3 H240350 6.858 8.034 4.303 0.0700 1.2170 0.5897 27926TIP3 OH240351 4.272 8.365 4.588 -0.4548 -0.6754 -0.2473 27926TIP3 H140352 4.279 8.319 4.672 0.3765 -0.0498 0.0455 27926TIP3 H240353 4.348 8.423 4.586 -1.5252 0.7743 -0.5530 27927TIP3 OH240354 2.607 2.861 9.468 -0.0984 -0.0412 -0.4710 27927TIP3 H140355 2.608 2.921 9.543 -1.9062 -0.6727 0.1372 27927TIP3 H240356 2.532 2.889 9.416 -1.5846 -2.2463 0.3235 27928TIP3 OH240357 10.121 0.067 1.265 -0.3394 -0.8962 0.6435 27928TIP3 H140358 10.144 -0.024 1.284 1.0996 -1.1064 -1.7355 27928TIP3 H240359 10.189 0.097 1.205 -0.6661 1.8433 1.5085 27929TIP3 OH240360 3.170 7.711 4.303 0.4138 0.2283 -0.1016 27929TIP3 H140361 3.172 7.669 4.217 0.4021 -1.9181 0.8855 27929TIP3 H240362 3.259 7.699 4.338 0.9304 2.5633 -0.4119 27930TIP3 OH240363 6.565 9.961 3.439 -0.2961 -0.9455 -0.3540 27930TIP3 H140364 6.616 10.041 3.426 -1.3685 -0.3189 -0.8141 27930TIP3 H240365 6.603 9.898 3.377 -0.6638 -0.1904 -1.3845 27931TIP3 OH240366 0.803 9.919 2.939 -0.4845 0.5433 0.0339 27931TIP3 H140367 0.771 9.837 2.975 1.0548 0.1769 0.6438 27931TIP3 H240368 0.759 9.928 2.855 0.7713 -1.9152 -0.9695 27932TIP3 OH240369 -0.014 3.460 3.014 -0.0324 0.0817 0.2129 27932TIP3 H140370 -0.004 3.538 2.959 -0.8079 0.9573 1.2930 27932TIP3 H240371 0.071 3.416 3.007 0.3748 0.9374 -0.5250 27933TIP3 OH240372 9.265 11.405 0.957 0.2830 0.3103 -0.4764 27933TIP3 H140373 9.323 11.381 1.029 -1.7090 -0.0503 1.1009 27933TIP3 H240374 9.305 11.366 0.879 1.2841 -1.3153 0.7984 27934TIP3 OH240375 3.439 2.690 12.183 -0.4007 -0.0675 -0.3776 27934TIP3 H140376 3.505 2.630 12.147 -0.4780 -1.2405 1.3384 27934TIP3 H240377 3.448 2.769 12.129 2.3598 -0.2001 -0.2988 27935TIP3 OH240378 7.340 7.306 1.706 0.1287 -0.3890 -0.3509 27935TIP3 H140379 7.391 7.225 1.712 0.2505 -0.4111 -1.3816 27935TIP3 H240380 7.251 7.280 1.730 0.6392 -0.2721 1.8394 27936TIP3 OH240381 6.149 11.181 1.779 0.7650 0.8791 -0.1842 27936TIP3 H140382 6.215 11.190 1.710 -0.1695 -0.1076 -1.2786 27936TIP3 H240383 6.110 11.268 1.786 0.2872 0.8100 -1.5646 27937TIP3 OH240384 9.800 10.499 12.902 0.3370 0.3823 0.8220 27937TIP3 H140385 9.732 10.563 12.880 -0.0644 -0.4916 -0.5959 27937TIP3 H240386 9.863 10.549 12.953 -1.4173 1.1994 2.3416 27938TIP3 OH240387 6.764 2.207 13.331 0.4100 -0.0893 -0.2538 27938TIP3 H140388 6.820 2.259 13.388 0.3387 -0.1345 -0.1421 27938TIP3 H240389 6.740 2.266 13.259 2.1318 -0.6084 -1.3208 27939TIP3 OH240390 8.436 4.765 12.000 -0.4058 -0.4330 0.5201 27939TIP3 H140391 8.475 4.701 11.941 -1.2375 -0.6037 0.1425 27939TIP3 H240392 8.470 4.849 11.970 -0.1942 -0.5973 0.3007 27940TIP3 OH240393 5.923 2.159 0.565 0.1822 -0.2964 -0.0772 27940TIP3 H140394 5.972 2.230 0.524 1.1160 -1.0007 -0.2387 27940TIP3 H240395 5.966 2.147 0.650 -0.7049 0.0834 0.4354 27941TIP3 OH240396 7.601 1.407 3.649 0.1199 -0.1870 0.0928 27941TIP3 H140397 7.676 1.347 3.643 0.1705 -0.3318 1.6958 27941TIP3 H240398 7.542 1.378 3.579 1.6780 0.1412 -1.4081 27942TIP3 OH240399 7.055 6.879 1.814 -0.0830 0.3670 -0.6513 27942TIP3 H140400 7.036 6.952 1.754 -0.7147 0.0020 -0.9029 27942TIP3 H240401 7.042 6.916 1.901 1.3027 1.0345 -0.7089 27943TIP3 OH240402 0.709 2.519 2.976 0.3804 0.8871 -0.1711 27943TIP3 H140403 0.790 2.486 3.016 1.0184 -0.3183 -2.3147 27943TIP3 H240404 0.739 2.571 2.902 -0.8006 2.4531 0.3987 27944TIP3 OH240405 0.870 0.624 3.034 -0.1601 -0.9168 0.7117 27944TIP3 H140406 0.822 0.542 3.037 -0.5458 -0.7126 0.2846 27944TIP3 H240407 0.817 0.685 3.086 -1.1770 -0.2916 -0.9615 27945TIP3 OH240408 10.362 6.166 1.253 -0.5539 -1.1492 -0.3109 27945TIP3 H140409 10.290 6.201 1.201 -0.7856 0.5131 1.0221 27945TIP3 H240410 10.385 6.238 1.312 0.6048 -2.4810 0.9213 27946TIP3 OH240411 6.032 1.386 1.859 -0.0539 -0.2600 -0.2793 27946TIP3 H140412 5.979 1.466 1.852 1.0484 0.4487 -0.8903 27946TIP3 H240413 6.003 1.345 1.940 -0.7062 0.7285 0.0077 27947TIP3 OH240414 6.075 3.826 12.136 -0.4797 0.3665 0.8127 27947TIP3 H140415 6.117 3.902 12.095 1.4515 -1.0556 -0.0120 27947TIP3 H240416 6.030 3.783 12.064 0.4634 -0.5525 0.7540 27948TIP3 OH240417 4.199 9.569 3.655 -0.4144 0.2947 0.5220 27948TIP3 H140418 4.118 9.544 3.611 -0.1649 -0.9669 0.7327 27948TIP3 H240419 4.231 9.645 3.607 -1.2411 0.2370 -0.1335 27949TIP3 OH240420 8.220 3.053 11.016 0.2735 0.1181 0.1954 27949TIP3 H140421 8.279 2.983 11.045 -0.2102 -0.6111 -0.5204 27949TIP3 H240422 8.220 3.046 10.921 -2.8863 -1.5829 0.1962 27950TIP3 OH240423 7.654 6.618 2.411 -0.1536 -0.0623 -0.3407 27950TIP3 H140424 7.719 6.616 2.340 0.4362 0.3397 0.1743 27950TIP3 H240425 7.570 6.631 2.366 0.3926 1.9707 -0.8743 27951TIP3 OH240426 4.791 1.854 0.258 -0.2251 -0.1530 0.2844 27951TIP3 H140427 4.776 1.945 0.284 0.9851 0.7554 -1.8892 27951TIP3 H240428 4.821 1.860 0.168 1.8042 -2.5830 0.6960 27952TIP3 OH240429 7.928 9.840 1.219 0.0058 -0.0893 -0.3846 27952TIP3 H140430 7.949 9.772 1.155 2.5266 0.2522 -0.0110 27952TIP3 H240431 7.996 9.906 1.207 -0.1311 0.5494 1.8529 27953TIP3 OH240432 10.329 3.353 4.152 -0.3606 0.0930 0.5161 27953TIP3 H140433 10.379 3.340 4.071 -1.0808 -0.8771 0.2115 27953TIP3 H240434 10.255 3.407 4.126 -0.3136 0.2163 0.6371 27954TIP3 OH240435 7.133 1.027 4.217 0.5075 -0.0413 -0.2190 27954TIP3 H140436 7.167 1.001 4.302 -0.0021 1.3767 0.4304 27954TIP3 H240437 7.040 1.005 4.220 0.4298 0.2661 -0.3003 27955TIP3 OH240438 4.392 1.659 0.245 0.0619 0.1289 -0.4304 27955TIP3 H140439 4.398 1.655 0.340 -0.8151 0.8337 -0.3298 27955TIP3 H240440 4.345 1.741 0.227 1.8927 0.9976 -1.5523 27956TIP3 OH240441 9.875 5.873 0.913 0.3702 0.8637 0.9199 27956TIP3 H140442 9.957 5.827 0.896 1.8974 3.0830 1.7871 27956TIP3 H240443 9.818 5.807 0.953 1.8874 -0.6282 0.7320 27957TIP3 OH240444 7.412 0.776 12.092 0.6073 0.1506 0.0276 27957TIP3 H140445 7.452 0.814 12.170 0.2704 1.7802 -0.5701 27957TIP3 H240446 7.425 0.681 12.103 1.1613 0.3862 1.7159 27958TIP3 OH240447 9.162 4.302 3.454 0.1747 -1.0635 -0.0238 27958TIP3 H140448 9.173 4.321 3.361 -0.0934 1.9003 0.4596 27958TIP3 H240449 9.107 4.223 3.455 -0.3297 -0.8325 -2.3569 27959TIP3 OH240450 6.342 2.998 9.838 0.2057 0.1446 0.0836 27959TIP3 H140451 6.252 3.027 9.826 0.5313 0.9147 -0.6158 27959TIP3 H240452 6.338 2.903 9.826 -0.5710 0.1185 0.4797 27960TIP3 OH240453 8.713 6.222 1.894 -0.0713 -0.1065 0.6918 27960TIP3 H140454 8.728 6.129 1.876 -2.0129 -0.2552 -0.3644 27960TIP3 H240455 8.618 6.232 1.892 0.1124 2.0002 0.2347 27961TIP3 OH240456 10.867 3.201 9.692 0.0207 -0.0954 0.0149 27961TIP3 H140457 10.962 3.209 9.687 -0.0435 0.4023 -0.5532 27961TIP3 H240458 10.837 3.286 9.726 -0.2800 0.0688 -0.6481 27962TIP3 OH240459 7.819 2.656 4.701 0.1592 -0.1248 -0.0435 27962TIP3 H140460 7.738 2.613 4.671 -0.2739 0.8964 -0.3981 27962TIP3 H240461 7.826 2.631 4.793 0.3971 -1.6444 -0.4335 27963TIP3 OH240462 2.759 2.151 2.345 -0.0186 -0.5049 -0.1822 27963TIP3 H140463 2.769 2.213 2.418 -2.9462 0.5441 -0.5229 27963TIP3 H240464 2.770 2.205 2.266 0.2793 -1.0177 -0.4962 27964TIP3 OH240465 8.013 7.609 1.449 0.3689 0.8018 -0.7169 27964TIP3 H140466 8.079 7.678 1.452 -0.1759 1.3282 -0.7129 27964TIP3 H240467 8.005 7.588 1.356 -0.4087 1.6697 -0.8558 27965TIP3 OH240468 5.674 1.784 1.594 0.3332 -0.7419 0.0610 27965TIP3 H140469 5.711 1.812 1.677 1.5150 -0.6520 -0.4732 27965TIP3 H240470 5.723 1.706 1.570 0.1597 -0.6485 -0.6524 27966TIP3 OH240471 6.612 6.725 10.175 0.0927 -0.3056 0.3231 27966TIP3 H140472 6.594 6.655 10.239 -0.8155 0.4308 0.9073 27966TIP3 H240473 6.533 6.780 10.178 0.6604 0.5600 -0.3679 27967TIP3 OH240474 8.492 1.969 4.119 -0.0754 -0.2836 0.6855 27967TIP3 H140475 8.452 2.014 4.193 -1.6869 -2.4537 1.2578 27967TIP3 H240476 8.434 1.895 4.101 1.2414 -0.9019 -1.5816 27968TIP3 OH240477 6.490 2.289 4.940 0.1594 0.3847 -0.3133 27968TIP3 H140478 6.398 2.276 4.918 -0.1244 0.0864 1.0060 27968TIP3 H240479 6.510 2.223 5.006 0.3291 2.5984 2.0384 27969TIP3 OH240480 0.644 10.316 3.422 0.1377 -0.2117 0.0878 27969TIP3 H140481 0.715 10.373 3.453 0.5055 -0.6904 0.1462 27969TIP3 H240482 0.626 10.257 3.496 -0.9452 0.4813 0.3980 27970TIP3 OH240483 1.648 3.497 12.728 0.5499 0.4372 -0.0856 27970TIP3 H140484 1.598 3.443 12.788 2.0013 -1.7279 -0.6754 27970TIP3 H240485 1.691 3.562 12.784 1.7582 -1.4259 1.2615 27971TIP3 OH240486 7.618 11.577 1.170 -0.3355 -0.1945 0.2050 27971TIP3 H140487 7.564 11.613 1.099 -0.9041 -1.7582 -0.1914 27971TIP3 H240488 7.702 11.622 1.162 0.4145 -1.9038 -2.9374 27972TIP3 OH240489 9.808 2.114 4.186 -0.9162 -0.8178 -0.5370 27972TIP3 H140490 9.741 2.104 4.118 -2.4141 2.2475 0.3030 27972TIP3 H240491 9.763 2.087 4.267 -1.0069 0.6721 -0.0552 27973TIP3 OH240492 8.938 6.311 13.124 -0.4794 -0.1872 -0.4323 27973TIP3 H140493 8.983 6.381 13.078 -1.5802 1.4289 0.8446 27973TIP3 H240494 8.950 6.234 13.068 2.1832 0.5833 -1.0508 27974TIP3 OH240495 9.255 7.752 9.306 -0.3350 0.4530 -0.3149 27974TIP3 H140496 9.338 7.790 9.278 -0.3134 1.1781 0.6716 27974TIP3 H240497 9.274 7.712 9.391 -1.2389 1.6866 0.5096 27975TIP3 OH240498 9.106 8.934 2.149 0.3818 0.0264 0.2072 27975TIP3 H140499 9.176 8.872 2.172 1.4605 1.7955 2.0135 27975TIP3 H240500 9.148 8.996 2.089 0.4614 1.1911 1.4239 27976TIP3 OH240501 6.782 6.789 2.141 -0.0771 -0.0513 -0.1981 27976TIP3 H140502 6.693 6.809 2.112 -0.0493 1.0198 0.3934 27976TIP3 H240503 6.812 6.869 2.184 0.7925 -0.7387 0.5303 27977TIP3 OH240504 4.406 5.695 13.143 0.3702 0.3781 0.1762 27977TIP3 H140505 4.419 5.779 13.099 -0.1348 0.5518 0.3619 27977TIP3 H240506 4.314 5.694 13.169 0.6349 0.2418 1.1514 27978TIP3 OH240507 3.727 11.499 12.737 0.6402 -0.0750 0.4074 27978TIP3 H140508 3.785 11.524 12.665 0.3895 0.1230 0.2686 27978TIP3 H240509 3.763 11.543 12.814 -0.5070 1.8286 -0.0559 27979TIP3 OH240510 10.782 4.856 4.692 -0.3982 -0.7516 0.7125 27979TIP3 H140511 10.833 4.897 4.623 -3.4897 2.3026 -0.0016 27979TIP3 H240512 10.801 4.907 4.770 0.5969 -2.1441 1.4247 27980TIP3 OH240513 6.023 6.497 1.008 0.2037 0.8003 0.3504 27980TIP3 H140514 5.928 6.507 1.016 -0.0856 -1.6673 0.7797 27980TIP3 H240515 6.054 6.490 1.098 0.6108 0.2273 0.1711 27981TIP3 OH240516 1.537 2.494 12.577 -0.0461 0.2011 -0.0525 27981TIP3 H140517 1.556 2.412 12.623 -1.0966 -0.6504 -1.0874 27981TIP3 H240518 1.559 2.562 12.640 4.2415 -0.6618 -0.2983 27982TIP3 OH240519 10.275 9.231 1.036 0.3048 0.0746 0.6053 27982TIP3 H140520 10.252 9.320 1.012 -0.1901 -0.7872 -2.5443 27982TIP3 H240521 10.201 9.199 1.087 -0.1395 1.0106 0.5540 27983TIP3 OH240522 2.705 11.099 3.448 -0.3871 0.3933 0.5164 27983TIP3 H140523 2.728 11.181 3.492 -1.5598 0.7420 0.5073 27983TIP3 H240524 2.701 11.034 3.519 0.1159 0.4305 0.5819 27984TIP3 OH240525 10.993 3.932 3.773 0.0037 -0.2241 0.3203 27984TIP3 H140526 10.925 3.947 3.707 0.5626 1.7192 0.1457 27984TIP3 H240527 11.074 3.964 3.733 0.8346 -1.3589 1.0022 27985TIP3 OH240528 1.027 11.435 4.891 0.0173 0.2564 -0.2182 27985TIP3 H140529 0.967 11.502 4.924 -1.5874 -0.7910 -0.8644 27985TIP3 H240530 1.114 11.471 4.905 -0.6970 1.3267 1.9391 27986TIP3 OH240531 3.853 8.380 1.375 -0.2039 -0.0536 -0.0233 27986TIP3 H140532 3.923 8.434 1.410 2.4311 -1.4251 -2.6656 27986TIP3 H240533 3.860 8.390 1.280 -2.2918 -1.8208 -0.4577 27987TIP3 OH240534 10.601 10.225 4.031 -0.3553 0.1836 -0.0608 27987TIP3 H140535 10.590 10.248 4.124 1.3601 1.4638 -0.1171 27987TIP3 H240536 10.555 10.142 4.022 -0.5420 -0.0034 1.9641 27988TIP3 OH240537 2.367 9.560 9.856 -0.5131 0.3979 0.0979 27988TIP3 H140538 2.418 9.640 9.856 -0.3908 0.3204 -0.0499 27988TIP3 H240539 2.363 9.534 9.948 -0.4693 0.5195 0.1340 27989TIP3 OH240540 8.575 10.054 0.771 0.3757 -0.5534 -0.0322 27989TIP3 H140541 8.663 10.065 0.736 0.1216 -0.6484 -0.7295 27989TIP3 H240542 8.588 10.022 0.860 1.0460 -0.7550 -0.1955 27990TIP3 OH240543 5.500 2.150 9.430 -0.9731 -0.5731 -0.2705 27990TIP3 H140544 5.576 2.175 9.377 -0.5094 0.4113 0.8144 27990TIP3 H240545 5.534 2.143 9.519 -1.9398 -1.2416 0.0634 27991TIP3 OH240546 6.523 7.941 12.973 -0.6760 -0.0646 0.3567 27991TIP3 H140547 6.584 7.875 12.940 0.6541 0.7918 0.9610 27991TIP3 H240548 6.573 8.023 12.970 -1.7531 0.6496 1.0416 27992TIP3 OH240549 0.703 5.460 12.119 0.4075 -0.2551 -0.4951 27992TIP3 H140550 0.613 5.450 12.089 -0.2222 0.4796 1.0505 27992TIP3 H240551 0.724 5.377 12.161 -0.2580 0.2194 0.8410 27993TIP3 OH240552 10.974 11.135 12.791 -0.0184 0.2355 -0.2656 27993TIP3 H140553 10.982 11.052 12.744 -2.1333 0.1787 -0.6177 27993TIP3 H240554 10.895 11.175 12.755 -0.6846 1.0539 1.9569 27994TIP3 OH240555 7.403 0.358 13.117 -0.4709 0.5521 -0.2915 27994TIP3 H140556 7.353 0.380 13.196 -1.9152 -0.3859 -0.9116 27994TIP3 H240557 7.484 0.408 13.126 -0.4561 0.2490 1.9387 27995TIP3 OH240558 7.945 6.064 3.620 0.6427 0.6956 -0.4499 27995TIP3 H140559 7.963 6.084 3.528 1.6367 2.8764 0.1523 27995TIP3 H240560 7.945 6.150 3.663 -0.2820 -0.2363 1.5188 27996TIP3 OH240561 1.266 6.471 1.719 -0.2429 0.9256 0.0530 27996TIP3 H140562 1.311 6.387 1.718 -0.1460 0.9591 1.0125 27996TIP3 H240563 1.334 6.536 1.701 0.0743 0.9611 1.3223 27997TIP3 OH240564 5.478 8.915 0.861 -0.5474 0.1665 0.0948 27997TIP3 H140565 5.459 8.826 0.888 -0.2469 0.4859 1.4122 27997TIP3 H240566 5.434 8.970 0.925 0.9692 0.9358 0.5313 27998TIP3 OH240567 4.071 3.400 4.674 0.0606 0.0139 -0.0431 27998TIP3 H140568 4.085 3.468 4.741 -1.7132 0.7496 -0.3452 27998TIP3 H240569 4.030 3.328 4.722 -0.2704 0.1273 -0.1580 27999TIP3 OH240570 9.329 2.913 3.481 0.0395 -0.0687 -0.7108 27999TIP3 H140571 9.392 2.856 3.438 -0.0308 0.3341 -1.3651 27999TIP3 H240572 9.286 2.960 3.409 -0.0231 0.6771 -0.1989 28000TIP3 OH240573 1.518 9.544 1.996 -0.2613 0.8511 -0.4165 28000TIP3 H140574 1.485 9.454 1.994 -0.6614 1.0084 -1.2189 28000TIP3 H240575 1.467 9.587 2.065 1.8004 -0.2047 1.9626 28001TIP3 OH240576 6.912 5.699 2.335 0.4037 0.0730 0.2149 28001TIP3 H140577 6.995 5.721 2.293 0.2657 0.1214 -0.0343 28001TIP3 H240578 6.936 5.668 2.422 0.5805 2.2335 1.0176 28002TIP3 OH240579 8.202 4.984 3.888 0.2798 -0.3417 -0.4365 28002TIP3 H140580 8.207 4.890 3.903 -0.2138 -0.3630 -0.3759 28002TIP3 H240581 8.139 5.015 3.954 -0.0204 -0.0664 -0.8482 28003TIP3 OH240582 7.861 1.508 3.324 0.1158 -0.5482 0.3012 28003TIP3 H140583 7.830 1.418 3.322 -1.1637 -0.1334 0.7331 28003TIP3 H240584 7.948 1.502 3.365 0.3072 -1.6372 -0.2306 28004TIP3 OH240585 0.782 11.273 0.543 -0.6460 0.1360 -0.4502 28004TIP3 H140586 0.745 11.214 0.610 0.3690 -0.1221 -0.0972 28004TIP3 H240587 0.844 11.218 0.495 -0.2473 0.7226 -0.6101 28005TIP3 OH240588 0.349 4.294 4.611 0.3318 0.0131 -0.0845 28005TIP3 H140589 0.398 4.354 4.668 0.4459 0.2372 -0.4141 28005TIP3 H240590 0.413 4.227 4.587 -0.2835 -1.3349 1.8209 28006TIP3 OH240591 6.389 0.592 13.136 -0.6207 0.0917 0.5936 28006TIP3 H140592 6.353 0.604 13.048 -1.9914 -0.4417 1.0549 28006TIP3 H240593 6.464 0.652 13.140 -0.0890 -0.4028 -1.1663 28007TIP3 OH240594 11.018 3.003 4.444 -0.4848 -0.0922 -0.0139 28007TIP3 H140595 11.045 3.071 4.505 -2.0238 -1.5391 2.4311 28007TIP3 H240596 10.945 3.042 4.395 -0.3072 0.5394 0.2181 28008TIP3 OH240597 3.752 2.287 4.863 0.0083 -0.3776 0.4489 28008TIP3 H140598 3.808 2.347 4.814 0.7859 -1.3130 0.1774 28008TIP3 H240599 3.703 2.240 4.795 0.7769 -1.3724 0.5647 28009TIP3 OH240600 7.873 2.157 13.295 0.4356 0.4056 -0.3026 28009TIP3 H140601 7.849 2.212 13.220 -1.9003 -1.7935 -1.3451 28009TIP3 H240602 7.941 2.099 13.261 -0.3289 -0.3166 -0.6248 28010TIP3 OH240603 10.403 9.293 11.768 -0.6765 -0.5162 -0.5761 28010TIP3 H140604 10.425 9.348 11.692 -2.3606 0.8182 -0.1838 28010TIP3 H240605 10.313 9.319 11.790 -0.0004 -0.3179 2.3290 28011TIP3 OH240606 9.698 10.602 1.730 0.0464 -0.3007 -0.0661 28011TIP3 H140607 9.749 10.533 1.688 2.0985 1.0802 -0.0433 28011TIP3 H240608 9.682 10.570 1.819 2.5525 -0.1135 0.5488 28012TIP3 OH240609 9.129 1.503 0.777 -0.4926 -0.2591 0.9005 28012TIP3 H140610 9.103 1.458 0.858 -3.0188 1.1275 0.9874 28012TIP3 H240611 9.046 1.532 0.739 0.8257 4.4593 1.0062 28013TIP3 OH240612 1.489 4.400 13.175 -0.4291 0.1698 0.0774 28013TIP3 H140613 1.538 4.328 13.135 -2.2347 -1.8688 1.2367 28013TIP3 H240614 1.508 4.476 13.122 0.0863 -1.6014 -2.4476 28014TIP3 OH240615 10.748 1.881 3.357 0.1909 -0.4325 -0.1261 28014TIP3 H140616 10.818 1.830 3.316 1.2561 0.3309 0.6748 28014TIP3 H240617 10.687 1.899 3.285 0.8039 -1.1242 -0.8461 28015TIP3 OH240618 9.774 3.159 2.914 -0.1100 -0.3370 0.6155 28015TIP3 H140619 9.733 3.107 2.845 2.3683 -1.9773 0.2420 28015TIP3 H240620 9.822 3.095 2.967 1.1349 1.3225 1.6001 28016TIP3 OH240621 7.483 9.984 13.314 -0.1063 0.5373 -0.1049 28016TIP3 H140622 7.557 9.989 13.253 0.4685 -1.2364 0.3839 28016TIP3 H240623 7.420 10.047 13.280 1.8954 2.6435 -0.1332 28017TIP3 OH240624 7.528 7.138 4.420 -0.2552 0.9454 -0.0621 28017TIP3 H140625 7.491 7.090 4.495 3.1917 -0.0231 1.2182 28017TIP3 H240626 7.550 7.224 4.455 0.7367 0.7260 -0.1239 28018TIP3 OH240627 8.533 0.329 2.443 0.3710 0.4427 -0.2379 28018TIP3 H140628 8.459 0.389 2.435 -1.0450 -0.9644 1.3005 28018TIP3 H240629 8.497 0.243 2.421 1.2694 -0.4237 1.4578 28019TIP3 OH240630 11.105 7.474 3.955 -0.8186 0.0750 -0.3852 28019TIP3 H140631 11.097 7.429 4.039 -1.7057 -1.9641 -1.4871 28019TIP3 H240632 11.021 7.519 3.943 -1.9153 -2.1020 -1.4508 28020TIP3 OH240633 8.635 0.037 3.766 -0.0177 -0.4148 -0.4298 28020TIP3 H140634 8.579 -0.023 3.716 1.0526 -1.2455 -0.6789 28020TIP3 H240635 8.610 0.124 3.735 -2.4553 -0.5817 0.8096 28021TIP3 OH240636 6.329 4.701 3.090 -0.1129 0.7564 0.0533 28021TIP3 H140637 6.372 4.724 3.172 1.3903 -0.9734 -0.1935 28021TIP3 H240638 6.390 4.728 3.021 0.5619 -1.4831 -0.3076 28022TIP3 OH240639 10.625 8.147 3.978 -0.0860 -0.4650 -0.2901 28022TIP3 H140640 10.707 8.156 4.026 -0.6158 -0.3269 0.6200 28022TIP3 H240641 10.557 8.171 4.042 -0.7825 0.2069 -1.2619 28023TIP3 OH240642 6.627 11.493 5.425 -0.1409 -0.0115 0.0887 28023TIP3 H140643 6.567 11.565 5.404 1.0722 1.0899 0.2472 28023TIP3 H240644 6.569 11.421 5.453 -1.3481 1.3558 1.2881 28024TIP3 OH240645 3.127 6.927 9.109 -0.3388 -0.4409 0.2949 28024TIP3 H140646 3.108 7.017 9.137 1.8026 -0.1258 0.9602 28024TIP3 H240647 3.166 6.937 9.022 1.3254 -0.5195 0.9864 28025TIP3 OH240648 3.140 9.032 4.778 0.4105 -0.1022 0.1180 28025TIP3 H140649 3.128 8.947 4.820 1.6389 0.6012 2.0076 28025TIP3 H240650 3.232 9.053 4.793 0.2510 1.3383 -0.7650 28026TIP3 OH240651 0.684 10.240 4.006 0.2604 0.0409 0.1789 28026TIP3 H140652 0.710 10.294 3.931 -0.5264 1.1909 0.6996 28026TIP3 H240653 0.727 10.156 3.991 0.1069 0.2217 -1.5806 28027TIP3 OH240654 3.431 10.384 0.614 0.0464 0.0309 0.7269 28027TIP3 H140655 3.445 10.300 0.572 1.9360 -0.3870 2.0379 28027TIP3 H240656 3.435 10.448 0.543 0.0153 -0.8650 -0.0976 28028TIP3 OH240657 1.335 1.725 13.239 -0.1086 0.7584 -0.0273 28028TIP3 H140658 1.257 1.697 13.191 -0.3067 -0.7410 1.1090 28028TIP3 H240659 1.399 1.743 13.170 -1.4652 2.1744 -0.9924 28029TIP3 OH240660 5.075 1.657 10.052 -0.2284 0.1425 0.1928 28029TIP3 H140661 5.111 1.580 10.009 -1.0628 0.1555 -0.5436 28029TIP3 H240662 5.076 1.725 9.985 -1.0012 0.3189 0.3514 28030TIP3 OH240663 3.950 7.148 1.928 0.6566 0.0910 0.2260 28030TIP3 H140664 3.949 7.097 1.847 0.9137 1.6806 -0.8314 28030TIP3 H240665 3.866 7.194 1.928 0.9021 0.5471 0.5522 28031TIP3 OH240666 8.884 8.818 0.812 0.2137 0.3173 1.0458 28031TIP3 H140667 8.864 8.729 0.785 -0.0281 1.1378 -1.8192 28031TIP3 H240668 8.977 8.817 0.833 0.3852 -0.4898 0.3104 28032TIP3 OH240669 0.161 9.055 11.888 0.2752 -0.2779 -0.4911 28032TIP3 H140670 0.087 9.021 11.838 0.5860 0.8264 -1.7891 28032TIP3 H240671 0.122 9.119 11.948 -0.0367 -1.1981 0.3107 28033TIP3 OH240672 7.078 3.381 4.929 -0.1384 -0.2893 0.3779 28033TIP3 H140673 7.019 3.311 4.957 0.9023 -1.1980 0.3273 28033TIP3 H240674 7.143 3.338 4.874 0.0832 0.8465 -0.2772 28034TIP3 OH240675 2.523 2.854 2.174 -0.0401 -0.5627 -0.5756 28034TIP3 H140676 2.521 2.768 2.132 0.5068 -1.4635 1.1575 28034TIP3 H240677 2.453 2.850 2.240 -0.1345 0.3981 -0.6058 28035TIP3 OH240678 9.922 10.332 11.352 0.3294 -0.4324 0.2969 28035TIP3 H140679 9.846 10.353 11.405 0.5053 0.2480 0.2993 28035TIP3 H240680 9.973 10.413 11.351 0.3030 -0.4109 -0.9548 28036TIP3 OH240681 0.132 1.824 9.903 -0.2662 0.4728 1.1310 28036TIP3 H140682 0.105 1.759 9.839 -1.9112 1.7483 0.4467 28036TIP3 H240683 0.055 1.838 9.958 1.0196 -0.4026 3.2890 28037TIP3 OH240684 5.634 0.719 2.161 0.4614 -0.1793 0.1511 28037TIP3 H140685 5.608 0.659 2.091 1.4603 -0.8784 0.3526 28037TIP3 H240686 5.709 0.677 2.201 0.8116 0.9333 0.6974 28038TIP3 OH240687 10.491 4.049 11.114 -0.2448 0.2623 -0.1079 28038TIP3 H140688 10.462 3.992 11.042 0.3597 -1.9255 1.2728 28038TIP3 H240689 10.565 4.002 11.153 -0.4493 1.4615 1.8274 28039TIP3 OH240690 10.515 3.159 0.075 0.2442 -0.1858 0.4747 28039TIP3 H140691 10.589 3.217 0.058 -1.5069 1.7324 -1.0356 28039TIP3 H240692 10.450 3.214 0.119 -1.3380 -1.0364 -0.6814 28040TIP3 OH240693 9.026 0.152 10.144 -0.0875 0.3797 0.6444 28040TIP3 H140694 9.053 0.229 10.095 -0.5573 -0.4876 -1.0398 28040TIP3 H240695 9.101 0.133 10.201 1.1685 0.4729 -0.9184 28041TIP3 OH240696 3.722 11.154 11.936 0.1003 0.1279 -0.5288 28041TIP3 H140697 3.684 11.208 12.006 3.4648 1.6310 0.3286 28041TIP3 H240698 3.730 11.213 11.862 -0.2603 -0.5095 -1.0883 28042TIP3 OH240699 3.882 8.397 2.180 -0.6690 1.1518 0.2489 28042TIP3 H140700 3.838 8.337 2.239 -0.6323 0.0139 -0.8447 28042TIP3 H240701 3.812 8.444 2.136 -0.8751 -0.5180 -1.3459 28043TIP3 OH240702 2.704 9.452 13.440 0.6871 -0.2581 0.6200 28043TIP3 H140703 2.779 9.463 13.382 1.2342 -1.2633 1.0953 28043TIP3 H240704 2.730 9.495 13.522 -0.0481 1.0841 0.1577 28044TIP3 OH240705 2.690 8.833 1.698 -0.0269 0.1191 -0.2527 28044TIP3 H140706 2.627 8.800 1.634 -2.0338 2.1387 0.5654 28044TIP3 H240707 2.638 8.856 1.775 1.6149 2.1752 0.3584 28045TIP3 OH240708 6.009 10.336 3.198 0.2092 0.2763 -0.2183 28045TIP3 H140709 6.048 10.422 3.208 0.5625 -0.0578 1.8970 28045TIP3 H240710 6.081 10.275 3.217 0.0139 -0.5125 -1.8446 28046TIP3 OH240711 8.795 8.353 4.350 -0.4231 0.1044 -0.2913 28046TIP3 H140712 8.734 8.426 4.358 -0.6401 -0.2396 1.6445 28046TIP3 H240713 8.738 8.276 4.344 -0.2242 0.0797 -3.2719 28047TIP3 OH240714 3.197 1.159 0.963 -0.3334 -0.0971 -0.4249 28047TIP3 H140715 3.241 1.244 0.970 0.6060 -0.6238 0.2255 28047TIP3 H240716 3.213 1.117 1.047 -0.5245 -1.0535 -0.8567 28048TIP3 OH240717 1.326 7.336 11.947 0.5282 -0.3728 0.6331 28048TIP3 H140718 1.344 7.416 11.997 1.2430 0.6875 -1.2063 28048TIP3 H240719 1.402 7.281 11.963 1.0604 0.2291 0.2483 28049TIP3 OH240720 7.542 8.885 0.789 -0.5285 -0.2754 -0.3785 28049TIP3 H140721 7.594 8.960 0.820 0.9705 -2.0490 1.6759 28049TIP3 H240722 7.453 8.920 0.782 0.4460 2.2200 -1.5677 28050TIP3 OH240723 10.691 11.106 0.088 0.1532 -0.1000 -0.1497 28050TIP3 H140724 10.611 11.054 0.080 -0.4261 0.8370 -0.6372 28050TIP3 H240725 10.760 11.050 0.053 -0.4226 -0.6217 -0.4649 28051TIP3 OH240726 0.493 2.934 4.865 0.0068 -0.0037 0.3461 28051TIP3 H140727 0.406 2.905 4.891 -0.2574 -1.5450 -1.9498 28051TIP3 H240728 0.485 3.029 4.857 -0.9005 0.0914 1.9395 28052TIP3 OH240729 4.731 10.519 11.040 -0.2182 -0.5709 0.4354 28052TIP3 H140730 4.717 10.604 10.999 -0.2603 -0.2977 1.0151 28052TIP3 H240731 4.800 10.534 11.104 1.2936 -1.4289 -0.9067 28053TIP3 OH240732 11.437 0.455 1.300 -0.2119 -0.5399 -0.3489 28053TIP3 H140733 11.354 0.454 1.348 0.5717 -0.0435 1.0554 28053TIP3 H240734 11.427 0.527 1.237 -0.2108 0.7297 1.0382 28054TIP3 OH240735 8.534 0.388 4.036 -0.0470 0.0456 0.0494 28054TIP3 H140736 8.597 0.326 4.073 0.9630 -0.0167 -1.6795 28054TIP3 H240737 8.453 0.338 4.028 0.6601 -0.9872 -0.9966 28055TIP3 OH240738 9.095 4.958 0.828 0.2857 0.1985 0.1385 28055TIP3 H140739 9.090 4.903 0.749 2.2204 -0.6281 0.5376 28055TIP3 H240740 9.086 4.897 0.901 1.0711 0.5969 0.5789 28056TIP3 OH240741 9.490 3.179 13.365 -0.5286 0.2553 -0.3236 28056TIP3 H140742 9.401 3.169 13.331 -0.2950 -0.2182 -0.8191 28056TIP3 H240743 9.502 3.104 13.424 0.0654 -0.5703 -1.4525 28057TIP3 OH240744 10.329 0.050 10.385 -0.6369 -0.7960 -0.3775 28057TIP3 H140745 10.422 0.033 10.402 -0.5132 -0.4352 -0.6897 28057TIP3 H240746 10.328 0.133 10.337 -1.2098 0.0020 0.9426 28058TIP3 OH240747 3.162 4.036 11.116 0.4402 0.5374 0.0557 28058TIP3 H140748 3.197 3.965 11.170 -0.1253 0.7911 0.7794 28058TIP3 H240749 3.120 4.095 11.179 -0.4039 0.7446 -0.6806 28059TIP3 OH240750 1.628 5.116 2.513 0.0688 0.2748 0.3709 28059TIP3 H140751 1.533 5.123 2.507 0.1484 0.7954 -0.3635 28059TIP3 H240752 1.643 5.044 2.575 -0.8237 -1.1630 -0.9968 28060TIP3 OH240753 11.210 6.584 13.303 -0.2243 -0.2296 0.0517 28060TIP3 H140754 11.166 6.570 13.219 -0.6531 -0.8536 0.3756 28060TIP3 H240755 11.200 6.677 13.320 -1.5144 -0.3717 0.1716 28061TIP3 OH240756 8.744 7.581 2.586 -0.7213 -0.3417 -0.3393 28061TIP3 H140757 8.805 7.629 2.643 -2.0221 1.2138 -0.1765 28061TIP3 H240758 8.708 7.512 2.641 -1.1551 0.4700 0.4291 28062TIP3 OH240759 4.006 11.187 1.374 0.1922 0.3978 0.0559 28062TIP3 H140760 4.063 11.120 1.338 1.2666 0.9212 0.7228 28062TIP3 H240761 3.917 11.160 1.349 0.7123 -0.5037 -0.8793 28063TIP3 OH240762 9.859 5.010 1.321 0.3899 0.5494 0.1077 28063TIP3 H140763 9.767 5.009 1.347 -0.2312 0.3397 -1.8564 28063TIP3 H240764 9.908 4.992 1.401 -1.1255 2.7884 1.6513 28064TIP3 OH240765 9.410 8.107 0.509 -0.0223 -0.7516 -0.0947 28064TIP3 H140766 9.363 8.072 0.585 -0.4252 -0.4747 -0.2138 28064TIP3 H240767 9.386 8.199 0.506 2.3603 -0.0045 1.2308 28065TIP3 OH240768 0.947 8.705 1.535 -0.4157 -0.3474 0.3952 28065TIP3 H140769 0.900 8.787 1.546 0.3204 -0.0087 1.0932 28065TIP3 H240770 1.015 8.725 1.471 -0.3820 -0.4860 0.3874 28066TIP3 OH240771 9.382 4.044 10.139 0.6251 0.4360 0.5980 28066TIP3 H140772 9.311 4.046 10.075 -0.3983 -1.2946 1.5700 28066TIP3 H240773 9.366 4.119 10.196 1.3913 1.8289 -0.9652 28067TIP3 OH240774 7.515 5.378 2.726 0.5975 0.2023 -0.1242 28067TIP3 H140775 7.437 5.431 2.738 0.3219 -0.4925 1.3290 28067TIP3 H240776 7.575 5.407 2.795 1.5309 0.5271 -1.0394 28068TIP3 OH240777 10.236 0.888 2.785 -0.5844 -0.4012 0.3005 28068TIP3 H140778 10.146 0.907 2.813 -0.1355 1.0839 0.8005 28068TIP3 H240779 10.275 0.973 2.769 1.0685 -0.9728 1.0736 28069TIP3 OH240780 11.376 7.830 2.004 0.2870 0.1505 0.1354 28069TIP3 H140781 11.449 7.863 2.056 -0.8823 0.4028 1.6918 28069TIP3 H240782 11.368 7.893 1.932 2.2248 -0.4580 -0.6679 28070TIP3 OH240783 11.199 4.327 10.448 -0.2680 -0.1734 -0.2178 28070TIP3 H140784 11.213 4.258 10.384 0.4103 0.9360 -1.3044 28070TIP3 H240785 11.144 4.287 10.515 0.3886 -1.8518 -0.6444 28071TIP3 OH240786 7.407 3.718 10.181 0.3029 0.0205 0.2892 28071TIP3 H140787 7.410 3.695 10.274 0.7696 0.1378 0.3052 28071TIP3 H240788 7.350 3.795 10.177 -1.0620 -0.9345 0.2674 28072TIP3 OH240789 4.571 2.593 3.124 0.0124 0.6615 0.1511 28072TIP3 H140790 4.515 2.664 3.155 -1.3160 -0.2615 -0.0479 28072TIP3 H240791 4.659 2.630 3.124 -0.5279 2.0141 0.9126 28073TIP3 OH240792 8.162 5.633 0.896 0.2203 0.0026 0.4823 28073TIP3 H140793 8.099 5.704 0.911 0.2937 0.4596 -1.1994 28073TIP3 H240794 8.112 5.553 0.914 -1.0140 0.3407 -1.2461 28074TIP3 OH240795 5.056 8.511 10.547 -0.5008 0.8035 -0.3316 28074TIP3 H140796 5.133 8.486 10.496 0.0199 -0.4962 0.9837 28074TIP3 H240797 5.009 8.428 10.561 -0.6351 1.1141 1.2189 28075TIP3 OH240798 0.154 1.640 4.132 0.2957 0.5864 0.1841 28075TIP3 H140799 0.220 1.589 4.086 -0.4903 -1.5740 1.2875 28075TIP3 H240800 0.098 1.675 4.063 -0.7420 -2.3985 -0.6278 28076TIP3 OH240801 2.409 3.172 10.978 0.0462 -0.5452 -0.1675 28076TIP3 H140802 2.485 3.113 10.977 -0.8739 -1.8084 0.9180 28076TIP3 H240803 2.427 3.232 11.050 -0.9417 -2.2562 1.5985 28077TIP3 OH240804 8.274 5.662 0.624 0.0991 0.8305 0.0651 28077TIP3 H140805 8.309 5.575 0.607 -1.2907 0.3338 -0.4539 28077TIP3 H240806 8.252 5.662 0.717 0.0734 0.6123 0.0593 28078TIP3 OH240807 2.007 3.601 0.197 -0.0908 -0.3292 -0.2061 28078TIP3 H140808 2.022 3.539 0.268 2.0415 -1.1371 -1.2704 28078TIP3 H240809 1.998 3.686 0.240 2.2912 -0.6119 1.0311 28079TIP3 OH240810 11.412 1.747 10.398 -0.2440 0.4346 -0.3684 28079TIP3 H140811 11.492 1.790 10.370 1.7390 -2.0673 1.0034 28079TIP3 H240812 11.398 1.778 10.487 -0.7716 0.7641 -0.5575 28080TIP3 OH240813 2.418 4.644 11.060 -0.6309 0.0864 -0.7564 28080TIP3 H140814 2.467 4.726 11.061 2.0685 -1.4012 0.6807 28080TIP3 H240815 2.437 4.605 10.975 2.0148 -1.0940 0.2653 28081TIP3 OH240816 10.793 9.980 3.333 0.0423 0.7714 0.0631 28081TIP3 H140817 10.879 9.939 3.343 -0.6715 -0.5534 0.9203 28081TIP3 H240818 10.776 10.020 3.418 -1.7643 -2.1573 1.2196 28082TIP3 OH240819 3.301 9.053 0.615 0.3097 -0.1785 -0.0325 28082TIP3 H140820 3.237 9.021 0.678 1.5098 -3.2550 -0.2019 28082TIP3 H240821 3.272 9.017 0.531 1.1480 0.1401 -0.4743 28083TIP3 OH240822 4.075 3.375 13.342 -0.2604 0.1610 -0.2609 28083TIP3 H140823 4.128 3.378 13.263 2.6212 1.1319 1.5903 28083TIP3 H240824 4.013 3.303 13.326 0.1438 0.3761 -3.3587 28084TIP3 OH240825 10.178 5.980 12.220 0.2575 -0.1468 -0.7619 28084TIP3 H140826 10.250 5.941 12.171 1.0421 0.2211 0.0739 28084TIP3 H240827 10.188 5.946 12.309 0.5158 1.3480 -0.1917 28085TIP3 OH240828 1.051 7.712 13.508 0.1096 -0.1283 -0.4212 28085TIP3 H140829 1.056 7.651 13.435 -0.6327 0.1838 -0.7371 28085TIP3 H240830 1.117 7.778 13.489 0.8528 -0.7644 -0.1235 28086TIP3 OH240831 4.088 0.421 4.570 -0.3168 -0.5156 -0.0286 28086TIP3 H140832 4.106 0.328 4.587 0.1068 -0.5578 -0.7131 28086TIP3 H240833 4.171 0.465 4.588 -1.3325 0.2586 3.8397 28087TIP3 OH240834 8.398 0.315 2.778 -0.2920 0.1588 -0.4885 28087TIP3 H140835 8.323 0.298 2.721 -0.8166 0.4193 0.1177 28087TIP3 H240836 8.405 0.410 2.782 0.0962 0.1367 -0.5725 28088TIP3 OH240837 0.090 8.892 10.577 -0.6309 0.0072 0.1430 28088TIP3 H140838 0.099 8.926 10.666 -0.0309 -0.3262 0.2130 28088TIP3 H240839 0.180 8.890 10.543 -1.0529 2.9291 -1.5165 28089TIP3 OH240840 8.584 3.147 9.792 0.3973 0.1396 0.4707 28089TIP3 H140841 8.652 3.198 9.836 -1.1998 2.9346 0.0123 28089TIP3 H240842 8.505 3.165 9.843 -0.2574 -2.0305 0.3034 28090TIP3 OH240843 8.383 1.202 4.147 0.7207 -0.4533 -0.0634 28090TIP3 H140844 8.369 1.274 4.209 0.2318 -0.2794 -0.3639 28090TIP3 H240845 8.477 1.185 4.150 1.0895 1.2091 -1.0966 28091TIP3 OH240846 2.489 11.256 9.881 -0.2935 0.1195 0.4725 28091TIP3 H140847 2.574 11.239 9.840 1.3477 1.0414 3.1963 28091TIP3 H240848 2.429 11.266 9.807 1.7547 -1.3743 -1.5644 28092TIP3 OH240849 5.204 3.666 9.501 -0.3853 0.0288 -0.1765 28092TIP3 H140850 5.233 3.753 9.528 -0.9274 -0.4771 2.2222 28092TIP3 H240851 5.284 3.618 9.484 -0.0649 0.7408 -0.7577 28093TIP3 OH240852 10.204 5.143 1.915 -0.2247 0.5066 -0.0855 28093TIP3 H140853 10.197 5.193 1.834 -0.5081 1.0938 0.2908 28093TIP3 H240854 10.244 5.060 1.889 -0.1328 0.7643 -0.7900 28094TIP3 OH240855 6.588 4.038 10.753 -0.7217 -0.1590 0.7166 28094TIP3 H140856 6.508 4.042 10.700 -0.3863 -0.1984 0.1957 28094TIP3 H240857 6.648 4.099 10.709 -0.4283 -0.2190 1.0349 28095TIP3 OH240858 2.961 2.617 2.158 0.0402 -0.4083 -0.5596 28095TIP3 H140859 2.922 2.703 2.143 -0.7320 -0.7520 -0.5586 28095TIP3 H240860 2.976 2.613 2.252 -2.5942 -1.3648 -0.1062 28096TIP3 OH240861 3.708 6.071 11.700 0.0732 -0.0864 0.2602 28096TIP3 H140862 3.642 6.004 11.719 -0.6483 1.0435 2.0255 28096TIP3 H240863 3.670 6.152 11.734 1.4329 1.0165 -0.7371 28097TIP3 OH240864 10.095 4.039 13.078 0.5260 0.0221 -0.3362 28097TIP3 H140865 10.017 4.095 13.082 0.1724 -0.5102 1.7021 28097TIP3 H240866 10.167 4.097 13.105 1.2418 0.9913 -3.8875 28098TIP3 OH240867 6.685 9.531 12.550 0.1883 0.3346 0.3208 28098TIP3 H140868 6.642 9.607 12.510 0.6668 -0.8538 -2.7870 28098TIP3 H240869 6.765 9.520 12.498 1.8436 -0.3931 2.8272 28099TIP3 OH240870 1.081 9.629 13.510 0.0709 -1.0451 0.2644 28099TIP3 H140871 1.108 9.627 13.601 1.1302 -2.1907 -0.0469 28099TIP3 H240872 1.135 9.698 13.470 -1.1558 0.2033 0.7036 28100TIP3 OH240873 6.441 5.612 0.601 -0.0219 -0.2452 -0.3725 28100TIP3 H140874 6.482 5.558 0.534 -0.4353 0.0405 -0.8652 28100TIP3 H240875 6.472 5.701 0.582 -1.1660 0.0374 -0.9992 28101TIP3 OH240876 6.957 3.947 1.232 -0.7583 -0.0684 -0.7215 28101TIP3 H140877 7.044 3.987 1.239 -0.5685 -0.2558 -1.8424 28101TIP3 H240878 6.896 4.020 1.242 -0.6154 -0.2183 2.5483 28102TIP3 OH240879 11.359 10.093 12.230 0.0542 -0.5284 0.4566 28102TIP3 H140880 11.285 10.122 12.177 0.2987 -0.6493 0.0451 28102TIP3 H240881 11.321 10.073 12.316 -0.0628 1.3411 0.8736 28103TIP3 OH240882 2.957 8.550 4.227 -0.1644 0.0621 0.2413 28103TIP3 H140883 2.953 8.502 4.144 1.8977 -1.1222 0.7475 28103TIP3 H240884 2.877 8.524 4.273 -0.2018 -1.0967 -0.4356 28104TIP3 OH240885 0.926 2.013 2.443 0.1782 0.7144 -0.0819 28104TIP3 H140886 0.951 1.953 2.374 -0.2416 -0.0356 0.4006 28104TIP3 H240887 0.984 1.992 2.517 -0.9388 -0.1249 0.5866 28105TIP3 OH240888 3.567 11.246 0.554 0.6523 0.1670 0.0242 28105TIP3 H140889 3.473 11.262 0.558 0.7137 0.5713 -0.0907 28105TIP3 H240890 3.605 11.305 0.620 0.8191 -0.0392 0.1153 28106TIP3 OH240891 6.846 11.400 3.373 -0.2377 -0.1648 0.0155 28106TIP3 H140892 6.831 11.451 3.293 0.9679 -0.0080 -0.1357 28106TIP3 H240893 6.911 11.334 3.347 2.1876 1.4965 1.4355 28107TIP3 OH240894 8.609 7.777 2.086 0.8322 0.0683 0.4899 28107TIP3 H140895 8.614 7.796 2.180 2.7884 -0.3471 0.5066 28107TIP3 H240896 8.605 7.681 2.082 2.2362 0.0001 0.1461 28108TIP3 OH240897 8.698 4.403 10.615 -0.2787 0.3193 -0.2657 28108TIP3 H140898 8.676 4.434 10.703 -0.5771 0.8574 -0.5276 28108TIP3 H240899 8.725 4.312 10.628 1.0044 0.7873 0.5656 28109TIP3 OH240900 9.986 10.060 3.598 -0.1655 0.6356 0.3861 28109TIP3 H140901 10.011 10.090 3.510 -0.7587 2.2366 0.7140 28109TIP3 H240902 9.960 10.141 3.643 0.1306 -0.1626 2.0354 28110TIP3 OH240903 8.375 6.846 12.105 -0.0166 -0.0629 0.3347 28110TIP3 H140904 8.362 6.931 12.147 -0.3984 -1.0068 2.2789 28110TIP3 H240905 8.298 6.834 12.049 0.2212 1.0083 -0.2341 28111TIP3 OH240906 9.594 4.183 3.535 -0.0078 -0.0830 -0.0766 28111TIP3 H140907 9.583 4.088 3.539 0.8079 -0.1427 2.8690 28111TIP3 H240908 9.508 4.218 3.555 -1.4518 0.0604 -5.1123 28112TIP3 OH240909 1.138 8.109 12.935 0.6271 0.5099 -0.1579 28112TIP3 H140910 1.168 8.025 12.901 1.8602 0.8323 0.1119 28112TIP3 H240911 1.070 8.137 12.874 0.2640 -0.6323 -0.2980 28113TIP3 OH240912 3.825 2.326 3.079 0.5951 0.1540 0.0390 28113TIP3 H140913 3.785 2.361 3.159 -1.4705 -0.6354 -0.5918 28113TIP3 H240914 3.915 2.305 3.105 0.5697 1.7279 1.6125 28114TIP3 OH240915 5.557 0.985 13.080 0.2264 -0.2881 -0.0801 28114TIP3 H140916 5.570 1.055 13.145 -0.0811 0.8321 -1.1893 28114TIP3 H240917 5.470 1.002 13.045 0.4003 -0.8770 -0.8079 28115TIP3 OH240918 4.538 7.687 11.670 0.7360 -0.0687 0.5519 28115TIP3 H140919 4.561 7.756 11.732 1.0120 -0.0982 0.4865 28115TIP3 H240920 4.489 7.731 11.601 -0.3550 -0.1889 1.2337 28116TIP3 OH240921 10.953 11.379 2.133 0.0420 -0.1218 0.1274 28116TIP3 H140922 10.880 11.410 2.080 -2.2773 -2.6318 1.5838 28116TIP3 H240923 10.959 11.441 2.205 -0.1088 0.5540 -0.4346 28117TIP3 OH240924 0.590 11.094 1.952 -0.3593 0.3011 -0.3684 28117TIP3 H140925 0.654 11.164 1.942 0.8758 -0.6334 0.6292 28117TIP3 H240926 0.559 11.100 2.042 -2.7722 1.5671 -1.1845 28118TIP3 OH240927 10.451 4.776 3.451 0.5127 0.4654 -0.3908 28118TIP3 H140928 10.504 4.854 3.464 0.2567 0.4482 0.9116 28118TIP3 H240929 10.415 4.757 3.538 -1.8667 0.6623 -1.2430 28119TIP3 OH240930 0.561 8.260 0.801 0.0010 0.6528 0.4271 28119TIP3 H140931 0.555 8.233 0.709 -0.1194 1.4638 0.1913 28119TIP3 H240932 0.486 8.218 0.843 0.8460 -0.9035 0.4785 28120TIP3 OH240933 2.534 1.449 11.824 0.3961 0.1341 0.2395 28120TIP3 H140934 2.556 1.487 11.739 0.7790 0.1661 0.3497 28120TIP3 H240935 2.509 1.359 11.804 0.6887 0.0795 0.1157 28121TIP3 OH240936 7.109 1.977 10.435 0.0680 -0.3320 -0.2031 28121TIP3 H140937 7.142 2.067 10.438 0.5885 -0.5306 0.0484 28121TIP3 H240938 7.014 1.987 10.428 0.2556 0.2461 -2.4854 28122TIP3 OH240939 4.863 3.413 3.230 0.2446 0.2747 -0.5540 28122TIP3 H140940 4.853 3.429 3.136 2.5002 0.2499 -0.8743 28122TIP3 H240941 4.928 3.342 3.235 0.7626 0.8110 1.0212 28123TIP3 OH240942 0.881 1.754 0.777 0.3642 0.3391 -0.2494 28123TIP3 H140943 0.912 1.696 0.707 -0.3366 -0.8700 0.4022 28123TIP3 H240944 0.802 1.712 0.809 0.2404 1.2939 0.7478 28124TIP3 OH240945 11.207 6.226 3.711 0.7059 0.0084 0.1436 28124TIP3 H140946 11.209 6.303 3.769 -2.5164 -0.7100 1.4457 28124TIP3 H240947 11.218 6.263 3.623 -0.3783 1.9912 0.7545 28125TIP3 OH240948 9.416 0.272 9.635 -0.2360 0.0519 -0.4411 28125TIP3 H140949 9.354 0.345 9.632 -1.1986 -0.7141 -0.1725 28125TIP3 H240950 9.502 0.312 9.632 -0.7403 1.1101 -2.1628 28126TIP3 OH240951 1.577 6.167 2.498 0.5656 -0.3449 0.4274 28126TIP3 H140952 1.628 6.182 2.578 0.0235 1.6416 0.4576 28126TIP3 H240953 1.494 6.130 2.528 0.1923 0.8049 0.8591 28127TIP3 OH240954 2.643 2.071 10.765 0.2489 0.5971 -0.7985 28127TIP3 H140955 2.583 2.119 10.709 1.6591 0.1534 -2.8252 28127TIP3 H240956 2.629 1.979 10.743 0.8021 0.4124 -0.4152 28128TIP3 OH240957 5.884 1.629 11.589 -0.2840 -0.0696 0.0067 28128TIP3 H140958 5.974 1.600 11.605 0.1173 1.6543 1.1928 28128TIP3 H240959 5.862 1.681 11.667 -2.7096 -1.3147 0.2359 28129TIP3 OH240960 7.241 10.975 0.295 0.5609 0.1321 -0.1442 28129TIP3 H140961 7.165 11.015 0.253 -0.6884 -1.6663 0.2659 28129TIP3 H240962 7.310 11.040 0.286 -1.4151 2.5535 0.9017 28130TIP3 OH240963 9.608 3.771 2.697 0.5887 -0.0682 -0.1319 28130TIP3 H140964 9.605 3.676 2.694 1.9148 -0.1180 -0.4652 28130TIP3 H240965 9.540 3.800 2.636 0.3307 -0.7995 -0.1916 28131TIP3 OH240966 0.069 1.625 0.687 -0.5797 -0.2899 -0.2110 28131TIP3 H140967 0.146 1.591 0.731 -0.5546 -0.6184 -0.5117 28131TIP3 H240968 0.066 1.579 0.603 -1.4177 -0.7028 0.0335 28132TIP3 OH240969 6.012 5.675 0.795 -0.4764 0.0395 0.4349 28132TIP3 H140970 6.003 5.671 0.891 -1.0152 1.5019 0.4615 28132TIP3 H240971 5.923 5.678 0.762 -0.3919 -2.6325 -0.2905 28133TIP3 OH240972 1.524 11.351 2.429 -0.0249 0.8907 -0.2304 28133TIP3 H140973 1.566 11.278 2.386 1.7258 1.5924 0.2158 28133TIP3 H240974 1.479 11.312 2.505 -1.2876 -0.0301 -1.4070 28134TIP3 OH240975 6.236 2.946 4.980 -0.4473 -0.2851 0.1682 28134TIP3 H140976 6.280 2.916 5.059 -1.5757 -1.3491 0.4198 28134TIP3 H240977 6.258 2.880 4.914 0.6069 0.6727 -0.4775 28135TIP3 OH240978 8.193 2.400 1.332 -0.0226 -0.7824 -0.5112 28135TIP3 H140979 8.272 2.354 1.362 -1.6591 -2.0065 2.2907 28135TIP3 H240980 8.173 2.361 1.247 2.5552 -0.0953 -1.5539 28136TIP3 OH240981 9.960 0.981 1.247 0.3429 0.2948 0.4528 28136TIP3 H140982 9.922 1.061 1.211 0.8167 0.3663 0.1071 28136TIP3 H240983 10.047 0.975 1.207 1.1105 0.6610 1.9789 28137TIP3 OH240984 3.017 0.651 13.530 -0.3809 0.3969 -0.3611 28137TIP3 H140985 2.948 0.672 13.592 3.0203 1.7261 3.4052 28137TIP3 H240986 3.026 0.730 13.477 -0.0699 1.2514 0.9254 28138TIP3 OH240987 9.346 6.248 0.406 0.3291 1.0151 0.1464 28138TIP3 H140988 9.399 6.310 0.456 -0.1143 0.4224 1.4139 28138TIP3 H240989 9.272 6.299 0.375 -0.7663 0.8955 2.3622 28139TIP3 OH240990 10.568 10.550 3.865 -0.1830 -0.2984 -0.7541 28139TIP3 H140991 10.506 10.480 3.842 -0.5439 -0.1243 -0.3257 28139TIP3 H240992 10.513 10.625 3.885 0.0244 -0.6659 1.5185 28140TIP3 OH240993 0.457 4.159 2.497 0.1597 -0.5050 0.6130 28140TIP3 H140994 0.392 4.212 2.450 0.6208 0.5171 1.1014 28140TIP3 H240995 0.405 4.107 2.558 -0.2648 -0.2150 0.5039 28141TIP3 OH240996 11.282 0.430 10.050 0.5611 0.1673 -0.0476 28141TIP3 H140997 11.205 0.437 9.993 1.0900 0.7222 -0.7013 28141TIP3 H240998 11.348 0.385 9.997 1.4945 1.8298 -0.3649 28142TIP3 OH240999 8.646 10.861 13.127 0.1169 -1.1908 -0.6095 28142TIP3 H141000 8.704 10.895 13.194 1.3039 -1.8563 -1.2650 28142TIP3 H241001 8.694 10.872 13.045 -1.3096 -0.3599 -1.3728 28143TIP3 OH241002 2.356 4.013 2.680 -0.1229 0.3533 0.3305 28143TIP3 H141003 2.426 4.073 2.654 1.7899 -1.0022 2.0195 28143TIP3 H241004 2.391 3.926 2.660 -2.0768 -0.3123 -0.3707 28144TIP3 OH241005 10.785 1.237 0.272 0.3855 -0.2847 -0.2223 28144TIP3 H141006 10.755 1.289 0.197 -0.5871 -0.8147 -0.2104 28144TIP3 H241007 10.827 1.301 0.330 -0.9760 0.5388 -0.1112 28145TIP3 OH241008 10.648 10.879 11.322 0.4854 0.3314 -0.3255 28145TIP3 H141009 10.668 10.915 11.236 0.1531 0.6797 -0.2584 28145TIP3 H241010 10.725 10.899 11.375 -0.4302 2.6646 0.2442 28146TIP3 OH241011 10.251 0.389 10.751 -0.5754 -0.0213 0.0459 28146TIP3 H141012 10.247 0.402 10.846 -0.6565 -0.4331 0.1035 28146TIP3 H241013 10.289 0.470 10.717 -1.1289 0.3815 0.3696 28147TIP3 OH241014 4.509 0.102 11.512 -0.0892 -0.3376 0.1431 28147TIP3 H141015 4.488 0.129 11.422 -1.4905 -1.4843 0.0742 28147TIP3 H241016 4.495 0.181 11.565 0.4318 0.2626 -0.5889 28148TIP3 OH241017 11.091 9.997 1.817 -0.0446 0.2883 -0.1239 28148TIP3 H141018 10.997 10.011 1.817 -0.3658 -1.4975 -1.2776 28148TIP3 H241019 11.105 9.927 1.881 0.2163 -0.8424 -1.3804 28149TIP3 OH241020 9.122 3.239 4.212 0.1813 -0.2350 -0.2834 28149TIP3 H141021 9.149 3.160 4.164 -1.6868 -0.0549 -1.7240 28149TIP3 H241022 9.120 3.308 4.145 -2.6481 -0.0085 -0.0714 28150TIP3 OH241023 7.838 9.267 0.025 -0.4414 0.4214 0.2182 28150TIP3 H141024 7.882 9.282 0.109 -1.1648 -0.6454 0.8229 28150TIP3 H241025 7.750 9.237 0.050 -0.6915 0.1556 -0.9287 28151TIP3 OH241026 10.245 4.316 2.072 0.6291 -0.0924 0.2574 28151TIP3 H141027 10.289 4.320 1.987 1.3226 0.4874 0.6221 28151TIP3 H241028 10.291 4.382 2.125 -0.4947 0.3203 0.7503 28152TIP3 OH241029 6.916 7.834 11.854 -0.3103 -0.0483 0.2936 28152TIP3 H141030 6.849 7.829 11.785 -0.1513 -1.1112 0.2105 28152TIP3 H241031 6.997 7.852 11.807 -0.4857 1.0585 0.3800 28153TIP3 OH241032 10.631 8.836 4.605 0.2951 -0.1448 0.6782 28153TIP3 H141033 10.662 8.927 4.599 -0.2304 -0.0140 -0.2136 28153TIP3 H241034 10.664 8.805 4.689 1.8169 0.3773 0.3100 28154TIP3 OH241035 2.031 2.502 13.433 0.0992 0.0030 -0.2170 28154TIP3 H141036 1.954 2.478 13.485 1.0126 -0.5169 0.9238 28154TIP3 H241037 2.083 2.557 13.491 0.6630 0.2365 -0.9327 28155TIP3 OH241038 11.354 2.156 4.205 0.5202 0.2712 0.1519 28155TIP3 H141039 11.365 2.062 4.190 1.5175 0.4899 -0.6377 28155TIP3 H241040 11.283 2.181 4.146 -5.0185 -1.1359 5.2199 28156TIP3 OH241041 0.986 4.209 0.381 -0.4274 0.1559 -0.2132 28156TIP3 H141042 1.070 4.240 0.347 -0.1755 -1.5500 -1.2394 28156TIP3 H241043 0.951 4.284 0.430 2.3797 0.4527 1.5748 28157TIP3 OH241044 10.760 5.733 1.397 0.8769 -0.4260 -0.0683 28157TIP3 H141045 10.841 5.784 1.390 -0.4051 1.7147 -0.4899 28157TIP3 H241046 10.691 5.800 1.406 -0.7825 -2.1737 0.9993 28158TIP3 OH241047 6.183 4.060 12.651 0.1735 0.8227 0.3001 28158TIP3 H141048 6.212 4.148 12.673 1.2752 0.5374 0.0613 28158TIP3 H241049 6.217 4.005 12.722 1.2970 0.3147 -0.5865 28159TIP3 OH241050 2.293 7.662 2.540 -0.5737 0.3310 -0.0185 28159TIP3 H141051 2.210 7.709 2.547 -1.1625 -0.5989 -0.5436 28159TIP3 H241052 2.277 7.579 2.584 0.1833 0.2562 0.1297 28160TIP3 OH241053 8.026 6.320 3.717 0.0470 -0.1787 -0.0062 28160TIP3 H141054 8.117 6.301 3.696 -0.0891 -0.6723 -0.1535 28160TIP3 H241055 8.018 6.299 3.810 -0.2612 -1.4763 -0.3108 28161TIP3 OH241056 5.555 4.420 4.520 0.3708 -0.6212 -0.6361 28161TIP3 H141057 5.483 4.393 4.576 -1.1708 -0.2312 -2.3537 28161TIP3 H241058 5.629 4.432 4.580 -1.1690 -0.2768 1.2827 28162TIP3 OH241059 3.157 10.619 3.051 0.3313 0.2296 -0.0466 28162TIP3 H141060 3.120 10.704 3.075 -0.7006 -0.8872 2.6379 28162TIP3 H241061 3.084 10.572 3.012 0.7598 0.3458 -1.0178 28163TIP3 OH241062 1.375 4.890 12.384 0.2628 -0.2237 0.0056 28163TIP3 H141063 1.381 4.812 12.328 -0.4536 -0.0045 -0.3855 28163TIP3 H241064 1.306 4.868 12.448 -0.0701 0.1565 -0.2210 28164TIP3 OH241065 0.044 1.210 12.608 -0.6808 -0.4778 0.4601 28164TIP3 H141066 0.082 1.177 12.526 -1.8909 0.4532 -0.5106 28164TIP3 H241067 -0.038 1.162 12.617 -1.0422 0.1581 0.5823 28165TIP3 OH241068 6.579 0.594 4.247 0.1078 0.0139 0.5330 28165TIP3 H141069 6.517 0.647 4.197 0.5649 -0.3658 -0.4668 28165TIP3 H241070 6.585 0.638 4.332 0.5141 1.6314 -0.2783 28166TIP3 OH241071 4.316 7.199 4.360 -0.2042 -0.0237 -0.0433 28166TIP3 H141072 4.318 7.209 4.455 0.3356 1.0534 -0.1534 28166TIP3 H241073 4.385 7.136 4.341 -0.8693 -0.8940 0.3322 28167TIP3 OH241074 8.808 9.383 3.421 0.0364 0.1864 -0.1654 28167TIP3 H141075 8.811 9.319 3.491 -0.0976 0.6001 0.2221 28167TIP3 H241076 8.824 9.467 3.464 -1.6631 0.6460 -0.3692 28168TIP3 OH241077 4.709 0.891 13.017 -0.1299 -0.4748 0.3989 28168TIP3 H141078 4.741 0.971 12.976 0.4859 -1.1931 -0.5825 28168TIP3 H241079 4.695 0.830 12.944 -0.3005 -1.3604 1.1426 28169TIP3 OH241080 10.713 0.836 3.841 -0.0632 -0.0474 -0.4524 28169TIP3 H141081 10.777 0.888 3.793 1.0789 -0.9206 0.0545 28169TIP3 H241082 10.724 0.747 3.806 -1.7643 -0.0361 -1.0991 28170TIP3 OH241083 9.388 0.891 1.946 0.4686 0.2296 0.3254 28170TIP3 H141084 9.459 0.922 2.001 0.8483 -1.9041 1.1042 28170TIP3 H241085 9.316 0.873 2.006 0.6532 -1.4585 0.1040 28171TIP3 OH241086 6.491 1.920 12.719 0.4366 0.2777 0.5150 28171TIP3 H141087 6.509 1.864 12.643 0.6128 -0.2789 0.9602 28171TIP3 H241088 6.396 1.917 12.729 0.3796 0.6645 0.0789 28172TIP3 OH241089 1.011 8.521 10.283 -0.0311 0.1051 -0.5370 28172TIP3 H141090 1.066 8.445 10.304 -0.9356 -0.3369 0.3560 28172TIP3 H241091 1.051 8.593 10.332 2.2825 0.8698 -3.2579 28173TIP3 OH241092 9.337 11.563 0.379 -0.1516 0.0087 -0.0286 28173TIP3 H141093 9.390 11.579 0.458 0.7071 0.7472 -0.7336 28173TIP3 H241094 9.344 11.469 0.365 -1.4306 -0.3672 1.5271 28174TIP3 OH241095 9.501 0.855 10.352 -0.5093 -0.6761 -0.1885 28174TIP3 H141096 9.547 0.856 10.268 1.6188 -0.7035 0.9109 28174TIP3 H241097 9.423 0.908 10.337 0.7878 0.9603 -1.6977 28175TIP3 OH241098 9.343 9.866 2.108 -0.4498 0.1192 -0.1078 28175TIP3 H141099 9.262 9.823 2.080 -0.5504 0.6979 -0.7178 28175TIP3 H241100 9.317 9.916 2.186 -0.2344 -1.2449 0.8808 28176TIP3 OH241101 1.501 11.070 9.446 -0.1619 0.5449 0.1074 28176TIP3 H141102 1.565 11.048 9.379 0.9598 0.0540 1.3032 28176TIP3 H241103 1.487 11.165 9.437 0.8203 0.6747 -0.0987 28177TIP3 OH241104 2.878 3.910 4.735 0.0673 -0.5186 0.1747 28177TIP3 H141105 2.894 3.908 4.641 -0.8807 -1.6764 0.0095 28177TIP3 H241106 2.953 3.865 4.774 1.5414 1.8295 0.1877 28178TIP3 OH241107 8.292 5.299 5.005 0.4352 -0.4941 -0.3377 28178TIP3 H141108 8.378 5.342 5.001 1.1369 -1.9210 -1.9733 28178TIP3 H241109 8.296 5.245 5.084 0.6463 0.1761 0.1241 28179TIP3 OH241110 7.979 3.975 2.092 -0.9158 0.4948 0.3982 28179TIP3 H141111 7.948 3.917 2.022 -0.1432 -1.2576 1.4255 28179TIP3 H241112 7.941 4.060 2.072 -2.0544 -0.3483 -1.2277 28180TIP3 OH241113 7.662 4.415 3.625 0.0370 -0.6922 0.3330 28180TIP3 H141114 7.591 4.467 3.588 -0.9740 -2.0842 0.2357 28180TIP3 H241115 7.619 4.359 3.690 1.0890 -1.4002 0.4373 28181TIP3 OH241116 1.008 7.257 13.099 0.3098 -0.5530 -0.0701 28181TIP3 H141117 1.047 7.237 13.184 -0.4957 -1.3097 0.1353 28181TIP3 H241118 1.033 7.348 13.082 -0.1666 -0.1460 1.3345 28182TIP3 OH241119 4.097 6.365 13.608 -0.0771 -0.2703 -0.0556 28182TIP3 H141120 4.183 6.379 13.649 -0.6786 0.0103 1.1826 28182TIP3 H241121 4.115 6.360 13.515 1.2877 -0.2067 0.1816 28183TIP3 OH241122 0.190 3.035 12.614 0.0420 -0.0149 -0.2309 28183TIP3 H141123 0.126 2.964 12.619 -1.4823 0.9689 -3.1578 28183TIP3 H241124 0.148 3.108 12.658 -0.6191 0.4298 -1.5448 28184TIP3 OH241125 3.676 4.703 4.309 0.1770 -0.3821 0.3847 28184TIP3 H141126 3.689 4.792 4.341 -1.3477 -0.4717 1.4008 28184TIP3 H241127 3.582 4.697 4.292 0.3202 -1.6544 -0.1040 28185TIP3 OH241128 3.119 1.201 3.919 0.0906 0.2604 -0.1404 28185TIP3 H141129 3.024 1.190 3.913 -0.2059 2.8003 -2.0817 28185TIP3 H241130 3.130 1.290 3.954 1.8040 -0.3883 1.0813 28186TIP3 OH241131 6.790 8.618 1.536 -0.1110 0.1618 0.5838 28186TIP3 H141132 6.695 8.624 1.547 -0.2098 -1.0555 0.5346 28186TIP3 H241133 6.823 8.606 1.625 0.0464 1.0127 0.6481 28187TIP3 OH241134 9.368 6.197 2.951 -0.3370 -0.0148 0.7697 28187TIP3 H141135 9.290 6.220 3.001 -1.6397 0.5416 -1.3997 28187TIP3 H241136 9.422 6.275 2.952 -0.5879 0.1573 0.8988 28188TIP3 OH241137 5.970 0.152 1.637 -0.7669 0.3654 0.1064 28188TIP3 H141138 6.026 0.086 1.595 -0.2150 1.0463 -0.2548 28188TIP3 H241139 5.885 0.109 1.647 -1.0392 0.2989 -2.0820 28189TIP3 OH241140 6.585 3.728 11.531 -0.0688 -0.2661 -0.0815 28189TIP3 H141141 6.670 3.689 11.510 0.7562 1.3683 0.1058 28189TIP3 H241142 6.546 3.667 11.594 1.5905 -0.3450 0.9284 28190TIP3 OH241143 7.128 2.597 3.806 0.1291 0.0556 -0.6924 28190TIP3 H141144 7.087 2.642 3.732 0.0623 -0.6460 -1.0906 28190TIP3 H241145 7.085 2.511 3.809 0.2564 0.0090 0.0544 28191TIP3 OH241146 0.532 8.693 2.923 0.7790 -0.5790 0.0160 28191TIP3 H141147 0.442 8.707 2.894 1.0954 0.7859 -0.3428 28191TIP3 H241148 0.576 8.654 2.848 0.8532 0.1526 -0.3244 28192TIP3 OH241149 7.050 7.663 2.421 0.5116 0.5297 0.1377 28192TIP3 H141150 6.978 7.610 2.387 -0.1207 1.5357 -0.1428 28192TIP3 H241151 7.038 7.663 2.515 1.4411 -1.0992 0.2945 28193TIP3 OH241152 11.148 10.978 0.260 -0.9575 0.1206 -0.1801 28193TIP3 H141153 11.106 10.957 0.177 0.4750 -0.4161 -0.8048 28193TIP3 H241154 11.215 11.043 0.238 -0.0015 -0.6335 0.3778 28194TIP3 OH241155 3.513 0.175 12.005 0.1330 -0.4510 0.8490 28194TIP3 H141156 3.457 0.212 12.074 -0.2839 1.3951 -0.3914 28194TIP3 H241157 3.451 0.147 11.938 0.5913 2.1098 -0.7795 28195TIP3 OH241158 0.720 2.096 0.345 0.1154 -0.3622 0.6047 28195TIP3 H141159 0.717 2.078 0.251 -1.7951 -1.6092 0.8451 28195TIP3 H241160 0.742 2.011 0.384 -0.0254 -0.0723 1.3252 28196TIP3 OH241161 6.657 3.246 12.765 -0.2588 0.2622 0.2876 28196TIP3 H141162 6.618 3.333 12.753 -1.4653 -0.3215 -0.1410 28196TIP3 H241163 6.624 3.217 12.850 0.2451 0.2481 0.4877 28197TIP3 OH241164 10.845 6.081 4.655 0.1278 0.5423 -0.4221 28197TIP3 H141165 10.899 6.121 4.723 0.8740 -1.2956 0.1252 28197TIP3 H241166 10.760 6.068 4.695 0.4807 -0.2623 0.0977 28198TIP3 OH241167 0.139 9.582 12.952 -0.0193 -0.1948 -0.2905 28198TIP3 H141168 0.176 9.591 13.040 -0.0880 -1.2335 -0.1341 28198TIP3 H241169 0.210 9.542 12.901 0.2423 0.9961 -0.8795 28199TIP3 OH241170 3.148 9.110 3.689 0.4390 -0.6445 0.1297 28199TIP3 H141171 3.097 9.030 3.676 -0.7774 0.2988 -1.2663 28199TIP3 H241172 3.096 9.162 3.750 1.7362 -1.3026 1.8713 28200TIP3 OH241173 10.641 7.496 0.757 0.3806 -0.0984 0.2782 28200TIP3 H141174 10.651 7.518 0.850 1.7756 0.3856 0.0501 28200TIP3 H241175 10.559 7.448 0.752 -0.5063 1.1979 1.5212 28201TIP3 OH241176 8.528 10.316 12.211 0.3053 -0.5606 0.1191 28201TIP3 H141177 8.512 10.261 12.135 0.7659 -1.2033 0.4752 28201TIP3 H241178 8.455 10.298 12.270 0.7115 -1.1698 0.4426 28202TIP3 OH241179 8.373 6.353 13.343 0.2540 0.3525 -0.4995 28202TIP3 H141180 8.280 6.365 13.322 0.0419 -1.0947 -0.5236 28202TIP3 H241181 8.416 6.345 13.258 0.6135 2.1689 -0.5314 28203TIP3 OH241182 1.040 1.950 2.692 -0.0362 0.5215 0.1829 28203TIP3 H141183 1.007 1.913 2.773 0.8730 0.9772 0.7759 28203TIP3 H241184 1.071 2.037 2.716 1.1507 0.2890 -0.4428 28204TIP3 OH241185 4.101 3.016 10.690 0.0224 -0.5053 -0.0625 28204TIP3 H141186 4.118 3.107 10.713 -0.4024 -0.2035 -0.9143 28204TIP3 H241187 4.005 3.010 10.688 0.0254 -1.2455 1.0241 28205TIP3 OH241188 6.928 4.919 2.122 0.1091 -0.8356 -0.2858 28205TIP3 H141189 6.917 4.985 2.053 -0.7954 0.1282 0.7241 28205TIP3 H241190 7.022 4.908 2.130 0.2552 -0.2279 -0.9961 28206TIP3 OH241191 7.575 3.189 9.605 0.4022 0.4563 -0.3522 28206TIP3 H141192 7.612 3.261 9.655 0.6272 0.2393 -0.2018 28206TIP3 H241193 7.490 3.221 9.576 -0.1999 0.2146 1.0616 28207TIP3 OH241194 8.708 6.637 4.623 -0.4232 -0.2271 -0.1498 28207TIP3 H141195 8.786 6.693 4.611 0.0814 -0.9404 -0.2618 28207TIP3 H241196 8.731 6.581 4.696 -1.1495 0.0740 0.3133 28208TIP3 OH241197 5.115 8.782 1.422 -0.0123 0.4327 0.0767 28208TIP3 H141198 5.025 8.813 1.416 0.2658 0.9867 -1.8711 28208TIP3 H241199 5.109 8.688 1.407 -0.2106 0.5776 -0.8036 28209TIP3 OH241200 9.978 8.565 4.516 0.5011 -0.1554 0.5570 28209TIP3 H141201 9.993 8.470 4.518 0.8194 -0.1186 -0.0310 28209TIP3 H241202 9.888 8.574 4.485 -0.6519 -0.3515 3.4999 28210TIP3 OH241203 11.221 8.972 2.536 0.2268 0.1965 0.2831 28210TIP3 H141204 11.304 8.999 2.497 0.0483 0.9030 0.3783 28210TIP3 H241205 11.221 8.877 2.528 0.6045 0.2578 -0.6099 28211TIP3 OH241206 10.513 2.357 1.288 0.1346 -0.2662 -0.0946 28211TIP3 H141207 10.424 2.370 1.318 0.5379 -0.7116 1.3760 28211TIP3 H241208 10.555 2.442 1.298 0.3391 -0.4727 0.9207 28212TIP3 OH241209 9.397 1.745 4.481 -0.5223 0.1441 0.1836 28212TIP3 H141210 9.384 1.665 4.532 0.7550 -0.2487 -0.0864 28212TIP3 H241211 9.459 1.797 4.532 0.7072 -0.2173 -0.8872 28213TIP3 OH241212 4.463 2.168 9.627 -0.0042 0.4746 0.2206 28213TIP3 H141213 4.382 2.218 9.641 -0.3755 -0.0365 -0.0760 28213TIP3 H241214 4.518 2.226 9.575 -1.1290 -0.0693 -1.6595 28214TIP3 OH241215 11.532 2.913 0.074 -0.2726 0.4009 -0.1568 28214TIP3 H141216 11.517 2.986 0.134 -2.6431 0.0912 -0.2785 28214TIP3 H241217 11.540 2.837 0.131 3.1935 0.7432 0.0443 28215TIP3 OH241218 1.371 0.836 2.527 -0.2811 -0.1866 0.0639 28215TIP3 H141219 1.295 0.792 2.566 -0.2670 0.8419 1.3105 28215TIP3 H241220 1.335 0.917 2.490 0.3871 1.0066 1.9142 28216TIP3 OH241221 9.651 5.414 0.403 -0.6240 -0.7366 -0.7601 28216TIP3 H141222 9.667 5.487 0.343 -0.0210 -0.3290 -0.1220 28216TIP3 H241223 9.570 5.438 0.448 -1.3200 -1.2542 -1.7074 28217TIP3 OH241224 11.120 6.710 0.599 -0.0748 0.5363 -0.0135 28217TIP3 H141225 11.036 6.732 0.558 0.1131 0.3380 -0.5165 28217TIP3 H241226 11.121 6.759 0.681 -0.2690 1.2981 -0.4553 28218TIP3 OH241227 9.922 7.656 10.285 0.3108 -0.5098 0.4719 28218TIP3 H141228 9.923 7.743 10.246 1.1954 -0.1295 1.3134 28218TIP3 H241229 9.830 7.629 10.281 -0.4780 1.5792 2.6169 28219TIP3 OH241230 10.559 4.676 12.044 0.1155 -0.0038 -0.5629 28219TIP3 H141231 10.562 4.746 12.110 -1.1002 -0.6086 0.1724 28219TIP3 H241232 10.644 4.680 12.000 0.2470 1.6261 -0.2170 28220TIP3 OH241233 10.799 2.535 5.246 0.4866 -0.0311 0.1516 28220TIP3 H141234 10.885 2.555 5.282 -0.2950 1.0039 1.5835 28220TIP3 H241235 10.743 2.527 5.323 -1.4496 2.9647 -0.7587 28221TIP3 OH241236 1.777 8.939 13.190 -0.1066 -0.1647 0.2874 28221TIP3 H141237 1.788 9.009 13.255 0.1489 0.8041 -0.7698 28221TIP3 H241238 1.686 8.945 13.163 -0.4165 -1.0581 1.0775 28222TIP3 OH241239 3.502 4.512 1.830 -0.5475 -0.1085 0.1467 28222TIP3 H141240 3.490 4.578 1.762 1.1311 0.5216 0.4353 28222TIP3 H241241 3.455 4.435 1.798 -3.4699 1.4850 0.2704 28223TIP3 OH241242 7.422 4.111 9.483 0.0968 -0.1940 0.2648 28223TIP3 H141243 7.463 4.135 9.400 -1.2709 0.3069 -0.2938 28223TIP3 H241244 7.411 4.194 9.530 -1.5594 -0.1069 -0.2202 28224TIP3 OH241245 4.606 1.413 3.566 0.2331 0.2323 -0.1955 28224TIP3 H141246 4.596 1.507 3.580 1.0391 0.3403 -0.2866 28224TIP3 H241247 4.553 1.394 3.489 -3.0840 -0.1094 1.9777 28225TIP3 OH241248 3.145 10.084 13.398 0.4372 -0.1879 0.5034 28225TIP3 H141249 3.147 10.161 13.342 -1.5645 0.1725 0.8444 28225TIP3 H241250 3.210 10.025 13.361 1.8513 1.5536 0.0961 28226TIP3 OH241251 10.715 4.338 3.395 0.4538 -0.3320 0.6966 28226TIP3 H141252 10.778 4.294 3.338 0.2677 1.1225 -0.6952 28226TIP3 H241253 10.680 4.409 3.342 -1.4400 -0.3232 1.8747 28227TIP3 OH241254 1.946 1.159 2.785 -0.0861 -0.1127 -0.4857 28227TIP3 H141255 1.887 1.212 2.733 0.5558 -0.8403 -2.0006 28227TIP3 H241256 1.898 1.077 2.799 -0.5028 0.2920 0.6454 28228TIP3 OH241257 8.132 8.180 2.137 0.5846 -0.1389 0.4008 28228TIP3 H141258 8.215 8.135 2.148 0.1662 -1.2619 -0.7354 28228TIP3 H241259 8.078 8.150 2.209 1.4129 1.2855 1.6676 28229TIP3 OH241260 0.973 1.091 10.270 -0.4107 0.5207 0.3091 28229TIP3 H141261 0.901 1.041 10.232 -0.0277 0.2057 -0.0215 28229TIP3 H241262 0.935 1.134 10.347 -1.3655 1.7057 -0.7836 28230TIP3 OH241263 10.733 5.965 11.275 -0.0847 -0.3346 0.5142 28230TIP3 H141264 10.789 6.038 11.249 0.9033 -1.4878 -0.7793 28230TIP3 H241265 10.645 6.001 11.278 0.4017 0.9451 0.0690 28231TIP3 OH241266 7.479 8.052 3.765 0.0559 -0.2690 -0.1338 28231TIP3 H141267 7.433 7.968 3.767 0.5699 -0.5942 -1.1985 28231TIP3 H241268 7.547 8.040 3.699 -0.1348 1.1234 -0.6041 28232TIP3 OH241269 6.958 5.222 11.601 0.3976 -0.1229 -0.4634 28232TIP3 H141270 6.985 5.314 11.594 0.5731 -0.1245 0.1389 28232TIP3 H241271 7.035 5.177 11.635 0.1960 -0.4356 -0.4218 28233TIP3 OH241272 7.222 9.725 11.509 0.0116 0.0742 -0.1137 28233TIP3 H141273 7.145 9.736 11.453 -0.9599 -1.8666 0.7327 28233TIP3 H241274 7.234 9.630 11.514 2.0345 0.3119 0.3910 28234TIP3 OH241275 1.207 7.099 4.541 0.3626 0.3386 0.3117 28234TIP3 H141276 1.276 7.158 4.510 0.2218 -0.1155 -0.9194 28234TIP3 H241277 1.223 7.091 4.635 1.9178 0.3273 0.0624 28235TIP3 OH241278 4.179 6.418 10.940 0.6140 -0.2767 -0.0383 28235TIP3 H141279 4.211 6.330 10.960 -1.1550 -1.3889 -1.7875 28235TIP3 H241280 4.101 6.428 10.995 1.3093 0.6246 0.8384 28236TIP3 OH241281 9.652 10.362 11.922 -0.2711 -0.6292 0.0794 28236TIP3 H141282 9.676 10.305 11.995 1.1434 0.4622 0.5221 28236TIP3 H241283 9.632 10.446 11.964 1.6079 0.3191 -0.8323 28237TIP3 OH241284 10.553 5.717 3.505 0.1817 0.2512 -0.4140 28237TIP3 H141285 10.614 5.665 3.558 -1.8099 -0.2846 1.5000 28237TIP3 H241286 10.526 5.659 3.434 0.8973 0.0534 -0.5347 28238TIP3 OH241287 7.152 6.703 10.195 -0.0666 -0.7612 -0.2613 28238TIP3 H141288 7.201 6.785 10.206 0.4282 -1.2335 1.1831 28238TIP3 H241289 7.066 6.732 10.164 0.2596 0.2731 -0.2523 28239TIP3 OH241290 3.025 3.319 0.722 -0.4425 0.3267 -0.5206 28239TIP3 H141291 3.075 3.285 0.648 -0.4993 1.1423 -0.9459 28239TIP3 H241292 2.965 3.384 0.684 -1.0076 0.2122 0.1358 28240TIP3 OH241293 7.875 7.105 2.599 0.4784 -0.1703 0.0842 28240TIP3 H141294 7.875 7.104 2.503 0.5685 0.4701 0.0754 28240TIP3 H241295 7.868 7.198 2.622 2.1158 -0.1711 0.7017 28241TIP3 OH241296 2.736 4.636 12.974 -0.2776 0.5311 0.1590 28241TIP3 H141297 2.780 4.642 13.059 -0.2476 1.4156 0.0891 28241TIP3 H241298 2.804 4.606 12.914 -0.1609 0.4083 0.3529 28242TIP3 OH241299 4.888 10.690 1.480 -0.4669 0.6908 -0.5397 28242TIP3 H141300 4.868 10.628 1.550 2.5026 1.1831 0.9056 28242TIP3 H241301 4.858 10.646 1.401 0.2601 -2.0401 0.5560 28243TIP3 OH241302 1.195 11.608 3.847 -0.4421 0.0381 -0.1839 28243TIP3 H141303 1.197 11.591 3.753 0.0061 -0.7383 -0.0454 28243TIP3 H241304 1.104 11.595 3.872 -0.8441 1.6079 -0.7362 28244TIP3 OH241305 9.075 7.389 2.577 0.3858 0.2873 -0.4456 28244TIP3 H141306 9.119 7.330 2.517 -1.1623 -1.0557 -0.3134 28244TIP3 H241307 9.037 7.332 2.644 1.5407 1.6877 1.5136 28245TIP3 OH241308 1.901 2.602 2.077 -0.7848 0.0297 0.1913 28245TIP3 H141309 1.822 2.550 2.091 0.1772 -1.1763 1.4648 28245TIP3 H241310 1.915 2.601 1.983 -1.3420 -1.2096 0.1054 28246TIP3 OH241311 10.470 6.985 12.651 0.0598 -0.1282 -0.6852 28246TIP3 H141312 10.530 7.021 12.585 1.9987 -1.7379 0.1095 28246TIP3 H241313 10.465 7.054 12.717 2.1560 -0.4390 -0.1268 28247TIP3 OH241314 5.186 3.477 0.856 0.7636 -0.3728 0.8113 28247TIP3 H141315 5.202 3.500 0.764 0.8985 -2.1358 0.3694 28247TIP3 H241316 5.269 3.443 0.887 0.0714 -2.1037 0.8400 28248TIP3 OH241317 10.687 10.669 13.306 0.0857 0.5826 -0.2647 28248TIP3 H141318 10.747 10.627 13.245 -0.2147 0.1988 -0.2993 28248TIP3 H241319 10.681 10.608 13.380 -1.9180 -0.4427 -1.1967 28249TIP3 OH241320 4.487 5.923 1.066 -0.0582 0.0174 -0.0316 28249TIP3 H141321 4.505 5.845 1.118 1.1061 -1.0898 -1.9707 28249TIP3 H241322 4.569 5.972 1.068 0.1251 -0.2084 -1.0210 28250TIP3 OH241323 11.601 10.543 9.904 -0.0262 -0.0935 -0.2225 28250TIP3 H141324 11.583 10.459 9.946 0.2665 0.5017 1.1505 28250TIP3 H241325 11.522 10.595 9.921 0.5405 0.5185 0.5643 28251TIP3 OH241326 10.851 2.738 2.484 0.4828 -0.3176 0.1016 28251TIP3 H141327 10.856 2.706 2.575 2.3125 0.7185 0.4123 28251TIP3 H241328 10.822 2.662 2.434 -1.1377 -0.7695 1.6059 28252TIP3 OH241329 0.395 1.603 13.528 0.2910 0.5583 0.0482 28252TIP3 H141330 0.461 1.667 13.501 -0.3311 1.1406 -0.1178 28252TIP3 H241331 0.325 1.610 13.463 0.2646 -0.3864 -0.0434 28253TIP3 OH241332 7.762 3.980 4.334 -0.3035 0.2821 -0.1260 28253TIP3 H141333 7.742 4.017 4.248 2.0178 -1.4341 -1.5218 28253TIP3 H241334 7.813 3.901 4.315 0.5084 -0.0353 2.8523 28254TIP3 OH241335 2.770 6.819 11.889 -0.2361 -0.2504 -0.5593 28254TIP3 H141336 2.679 6.798 11.871 -0.2464 0.5546 -1.5386 28254TIP3 H241337 2.766 6.891 11.952 -0.2404 -1.0119 0.3387 28255TIP3 OH241338 5.964 9.614 0.685 -0.5119 -0.5887 0.0650 28255TIP3 H141339 6.029 9.545 0.683 0.8973 0.5225 2.5320 28255TIP3 H241340 5.899 9.584 0.749 -1.6007 -0.9733 -1.1807 28256TIP3 OH241341 8.943 6.445 8.600 0.3376 0.4404 0.0008 28256TIP3 H141342 9.010 6.437 8.532 0.7426 0.2637 0.4155 28256TIP3 H241343 8.901 6.358 8.604 0.2953 0.4592 -0.0431 28257TIP3 OH241344 2.964 3.301 11.955 -0.4511 0.3127 -0.1209 28257TIP3 H141345 2.913 3.293 12.036 -0.1673 0.5626 0.0874 28257TIP3 H241346 3.033 3.235 11.964 0.6101 1.4804 0.6296 28258TIP3 OH241347 7.370 5.050 1.556 0.4689 -0.0387 0.6681 28258TIP3 H141348 7.357 5.142 1.533 0.9657 0.1140 0.9711 28258TIP3 H241349 7.336 5.043 1.645 0.1112 -0.2325 0.5187 28259TIP3 OH241350 11.356 8.923 2.260 -0.3948 -0.2575 0.0796 28259TIP3 H141351 11.352 8.830 2.239 -1.2315 -0.0920 -0.5456 28259TIP3 H241352 11.445 8.950 2.235 -0.7252 -0.4978 -1.4391 28260TIP3 OH241353 9.350 0.430 0.562 -0.1219 -0.4748 -0.0408 28260TIP3 H141354 9.320 0.438 0.653 0.1104 -0.0811 0.0017 28260TIP3 H241355 9.415 0.359 0.565 0.0248 -0.3340 0.1345 28261TIP3 OH241356 4.911 0.723 12.165 0.2846 0.9490 -0.3143 28261TIP3 H141357 4.839 0.731 12.102 1.4252 -0.8492 -1.9386 28261TIP3 H241358 4.933 0.814 12.187 -2.7745 1.5907 0.7181 28262TIP3 OH241359 4.490 6.258 1.502 0.5669 -0.2684 -0.2284 28262TIP3 H141360 4.493 6.177 1.552 -0.9479 -0.4931 -0.4591 28262TIP3 H241361 4.510 6.231 1.412 -1.3491 -0.6732 -0.5797 28263TIP3 OH241362 6.141 9.946 11.874 -0.4288 -0.4019 0.2564 28263TIP3 H141363 6.229 9.950 11.910 -0.2218 -0.3474 -0.2547 28263TIP3 H241364 6.086 9.923 11.949 -0.0998 0.4159 0.7569 28264TIP3 OH241365 8.969 3.314 13.240 0.0906 0.4452 0.1062 28264TIP3 H141366 8.944 3.406 13.253 1.0061 0.6086 0.7998 28264TIP3 H241367 8.990 3.282 13.328 -0.6240 -0.5624 -0.0723 28265TIP3 OH241368 1.448 7.938 13.340 0.1966 0.2942 -0.6588 28265TIP3 H141369 1.529 7.939 13.391 -0.1379 0.4559 -0.1177 28265TIP3 H241370 1.473 7.902 13.255 0.9803 0.9865 -0.7324 28266TIP3 OH241371 5.274 9.997 11.623 -0.8112 -0.1701 -0.2742 28266TIP3 H141372 5.187 9.958 11.620 -0.9726 0.2008 -0.5191 28266TIP3 H241373 5.333 9.923 11.636 -1.1824 -0.3972 0.1421 28267TIP3 OH241374 3.839 1.557 13.531 -0.5396 0.4985 0.7620 28267TIP3 H141375 3.809 1.598 13.612 -3.0585 0.9464 -0.3063 28267TIP3 H241376 3.933 1.543 13.545 -0.1219 3.8212 2.3429 28268TIP3 OH241377 8.386 0.472 1.366 0.3083 -0.1600 -0.1024 28268TIP3 H141378 8.402 0.379 1.379 -0.0703 -0.2510 -0.2674 28268TIP3 H241379 8.442 0.496 1.292 -1.2042 -0.7604 -1.5158 28269TIP3 OH241380 6.032 4.449 1.157 -0.1528 0.6405 0.3761 28269TIP3 H141381 5.992 4.536 1.165 -0.7109 0.3988 0.2411 28269TIP3 H241382 5.958 4.389 1.156 0.1481 0.2623 -1.0757 28270TIP3 OH241383 9.515 3.334 0.722 -0.2135 0.1847 0.1198 28270TIP3 H141384 9.507 3.301 0.632 -0.4684 1.5808 -0.3844 28270TIP3 H241385 9.483 3.261 0.776 -1.0932 -0.2873 -0.9828 28271TIP3 OH241386 1.154 11.479 11.558 0.5107 0.4064 0.1517 28271TIP3 H141387 1.185 11.549 11.615 1.0494 0.0268 0.3338 28271TIP3 H241388 1.061 11.497 11.546 0.4433 0.6286 0.9478 28272TIP3 OH241389 2.586 8.071 0.073 0.5352 0.6155 -0.4344 28272TIP3 H141390 2.567 8.165 0.069 0.8895 0.8185 1.4655 28272TIP3 H241391 2.648 8.063 0.146 0.0859 -1.1547 -0.2063 28273TIP3 OH241392 4.564 11.267 2.452 -0.1195 -0.2471 -0.1149 28273TIP3 H141393 4.569 11.209 2.527 2.5797 -0.0994 -0.1033 28273TIP3 H241394 4.534 11.211 2.380 -2.6300 -0.4037 0.9526 28274TIP3 OH241395 6.901 2.808 0.354 -0.5700 0.4509 -0.0732 28274TIP3 H141396 6.962 2.881 0.365 0.7544 -0.4583 -1.0340 28274TIP3 H241397 6.818 2.849 0.329 -0.0480 1.6557 0.1166 28275TIP3 OH241398 6.089 1.821 12.214 -0.3939 0.0809 0.7040 28275TIP3 H141399 6.078 1.796 12.122 -1.1452 0.1321 0.7770 28275TIP3 H241400 6.125 1.743 12.256 1.4348 0.5250 0.0849 28276TIP3 OH241401 2.540 3.231 4.049 0.2371 0.1963 0.1229 28276TIP3 H141402 2.581 3.311 4.081 -0.1469 1.8630 -3.1825 28276TIP3 H241403 2.607 3.163 4.062 2.1641 1.8648 -0.6323 28277TIP3 OH241404 7.141 5.066 3.237 0.1566 -0.2106 -0.2789 28277TIP3 H141405 7.153 5.066 3.332 -0.4850 0.7758 -0.1818 28277TIP3 H241406 7.171 4.979 3.209 3.3514 0.5412 0.4220 28278TIP3 OH241407 0.293 6.750 12.837 0.3182 0.1111 0.0380 28278TIP3 H141408 0.233 6.770 12.765 0.3148 1.5152 0.4063 28278TIP3 H241409 0.270 6.812 12.905 2.3275 0.8427 0.1137 28279TIP3 OH241410 5.421 2.809 12.921 0.2370 0.0813 0.4760 28279TIP3 H141411 5.512 2.794 12.895 0.0917 0.0998 -0.0650 28279TIP3 H241412 5.386 2.722 12.938 -0.2748 -0.1519 -1.5203 28280TIP3 OH241413 7.920 7.263 11.752 -0.1071 0.0629 0.4355 28280TIP3 H141414 7.905 7.305 11.837 -0.3487 -0.3183 0.5866 28280TIP3 H241415 7.978 7.323 11.705 -0.7386 0.7416 0.5008 28281TIP3 OH241416 4.318 8.310 8.604 -0.5720 0.2248 -0.2777 28281TIP3 H141417 4.335 8.305 8.510 1.5464 -2.3393 0.1260 28281TIP3 H241418 4.374 8.380 8.635 -0.4325 0.3287 -0.7533 28282TIP3 OH241419 0.293 10.946 12.958 -0.5141 0.1069 0.5063 28282TIP3 H141420 0.259 10.937 12.868 -0.5690 1.0956 0.4182 28282TIP3 H241421 0.237 10.888 13.010 -0.1453 -0.8985 -0.1676 28283TIP3 OH241422 3.786 3.668 2.283 -0.0974 -0.0243 0.4795 28283TIP3 H141423 3.708 3.612 2.287 -0.4367 0.3718 -0.2660 28283TIP3 H241424 3.754 3.756 2.303 -0.0464 0.3056 -0.7809 28284TIP3 OH241425 1.400 5.708 10.653 0.1695 -0.2517 0.8577 28284TIP3 H141426 1.464 5.694 10.722 -0.8715 -1.0404 1.6927 28284TIP3 H241427 1.322 5.739 10.699 -0.1886 0.3066 -0.0960 28285TIP3 OH241428 1.467 7.949 10.881 0.6663 -0.3077 -0.2120 28285TIP3 H141429 1.490 7.989 10.797 2.5563 1.3777 1.0103 28285TIP3 H241430 1.541 7.969 10.939 -1.2912 0.1861 2.3510 28286TIP3 OH241431 5.774 3.794 4.094 0.7414 0.1182 -0.1663 28286TIP3 H141432 5.733 3.837 4.019 0.1556 -1.0846 -0.5546 28286TIP3 H241433 5.798 3.866 4.152 -1.4513 0.9185 -0.1597 28287TIP3 OH241434 9.895 2.462 2.441 -0.1655 0.8783 -0.4472 28287TIP3 H141435 9.823 2.517 2.473 0.1586 0.3737 1.2865 28287TIP3 H241436 9.854 2.403 2.377 -1.1196 1.1679 -0.1160 28288TIP3 OH241437 10.034 1.385 10.756 -0.0189 0.2445 0.0071 28288TIP3 H141438 10.042 1.301 10.801 1.6319 -1.0697 -2.4493 28288TIP3 H241439 10.108 1.386 10.694 -1.5563 2.2584 -1.9835 28289TIP3 OH241440 4.035 4.896 1.672 -0.0476 0.1781 -0.6935 28289TIP3 H141441 4.046 4.801 1.666 -0.2268 0.1526 -0.6322 28289TIP3 H241442 4.095 4.924 1.741 0.1568 0.1381 -0.8520 28290TIP3 OH241443 4.949 0.068 8.752 -0.3398 0.5158 -0.4009 28290TIP3 H141444 5.040 0.043 8.735 0.0343 2.7903 -2.3532 28290TIP3 H241445 4.948 0.097 8.843 0.7998 0.0636 -0.2351 28291TIP3 OH241446 2.880 8.024 10.376 0.1927 0.2112 -0.0815 28291TIP3 H141447 2.832 8.001 10.456 1.2896 0.7341 0.7345 28291TIP3 H241448 2.828 7.984 10.306 0.4413 -2.2950 1.0504 28292TIP3 OH241449 11.365 10.370 3.169 -0.4776 0.1592 -0.1685 28292TIP3 H141450 11.360 10.277 3.150 -2.7564 -0.0810 1.2178 28292TIP3 H241451 11.313 10.412 3.100 -1.9793 0.0550 0.8440 28293TIP3 OH241452 4.297 10.974 0.778 0.0430 -0.4706 -0.5632 28293TIP3 H141453 4.278 10.986 0.685 0.2096 -0.6570 -0.6240 28293TIP3 H241454 4.338 10.887 0.782 0.7305 -0.1485 -0.4255 28294TIP3 OH241455 5.902 10.509 4.105 0.0386 -1.0257 -0.2560 28294TIP3 H141456 5.871 10.550 4.025 1.1597 -0.4048 -0.3916 28294TIP3 H241457 5.971 10.449 4.077 1.1534 -0.0643 0.2973 28295TIP3 OH241458 10.943 6.907 4.453 -0.4106 -0.1671 -0.2382 28295TIP3 H141459 10.966 6.990 4.410 2.8089 -1.2747 -0.9750 28295TIP3 H241460 10.904 6.933 4.536 -0.5337 2.0790 -0.9226 28296TIP3 OH241461 11.558 0.606 2.282 -0.1659 -0.1098 -0.7480 28296TIP3 H141462 11.617 0.676 2.310 -0.0615 -0.2848 -0.5231 28296TIP3 H241463 11.557 0.612 2.187 -0.3647 0.3637 -0.7186 28297TIP3 OH241464 6.137 8.381 9.153 -0.5380 0.9855 0.3294 28297TIP3 H141465 6.155 8.462 9.105 1.3775 0.3675 -0.1067 28297TIP3 H241466 6.131 8.314 9.084 2.3156 0.0740 0.8202 28298TIP3 OH241467 7.268 3.779 13.167 -0.8874 -0.5758 -0.6437 28298TIP3 H141468 7.308 3.781 13.080 0.6864 1.1109 0.0533 28298TIP3 H241469 7.198 3.845 13.162 0.1835 0.6252 -0.2324 28299TIP3 OH241470 1.855 1.182 10.906 -0.4592 -0.1332 0.2980 28299TIP3 H141471 1.798 1.216 10.975 0.6127 0.1691 1.0678 28299TIP3 H241472 1.874 1.258 10.852 0.2229 0.0508 0.7836 28300TIP3 OH241473 0.283 7.924 9.699 0.2583 0.6428 -0.4430 28300TIP3 H141474 0.323 7.890 9.780 0.5117 0.0738 -0.8003 28300TIP3 H241475 0.195 7.885 9.699 -0.3059 1.8562 0.3208 28301TIP3 OH241476 9.813 6.828 11.389 -0.0123 0.1161 0.3550 28301TIP3 H141477 9.731 6.875 11.375 0.0352 -0.2549 -1.4558 28301TIP3 H241478 9.857 6.832 11.304 1.4261 -0.5083 1.0342 28302TIP3 OH241479 3.681 11.339 0.241 -0.0565 -0.4140 -0.2046 28302TIP3 H141480 3.756 11.315 0.187 -0.6724 1.7519 -2.1639 28302TIP3 H241481 3.714 11.405 0.302 0.0245 -0.8342 0.2117 28303TIP3 OH241482 11.123 9.146 13.196 -0.4605 -0.2607 0.6070 28303TIP3 H141483 11.082 9.064 13.167 1.4597 -0.7985 -0.7820 28303TIP3 H241484 11.087 9.213 13.139 0.3294 -0.6936 -0.4453 28304TIP3 OH241485 3.341 2.339 11.411 -0.7653 -0.0520 0.2380 28304TIP3 H141486 3.359 2.306 11.323 -2.3560 0.9919 -0.5148 28304TIP3 H241487 3.367 2.431 11.408 -1.0861 0.0600 0.7884 28305TIP3 OH241488 0.704 2.107 9.621 0.4931 -0.0392 -0.0453 28305TIP3 H141489 0.681 2.082 9.532 -1.3115 -0.4462 0.4867 28305TIP3 H241490 0.749 2.030 9.657 -0.4083 -0.5807 -0.0504 28306TIP3 OH241491 0.603 8.176 3.715 0.1039 -0.0978 -0.0992 28306TIP3 H141492 0.674 8.159 3.777 0.8449 -0.4583 -1.0339 28306TIP3 H241493 0.561 8.255 3.748 0.6742 -0.1154 0.6935 28307TIP3 OH241494 2.633 4.094 12.502 -0.2434 0.1643 0.9068 28307TIP3 H141495 2.563 4.123 12.560 -1.0563 0.3568 -0.1381 28307TIP3 H241496 2.683 4.031 12.554 -0.5095 0.8675 2.0403 28308TIP3 OH241497 9.420 11.245 1.704 -0.1539 0.2852 0.2649 28308TIP3 H141498 9.423 11.150 1.706 3.4488 0.2563 1.4381 28308TIP3 H241499 9.459 11.272 1.787 0.0922 2.7468 -0.5692 28309TIP3 OH241500 1.054 5.445 9.074 -0.0587 1.0672 0.0706 28309TIP3 H141501 1.009 5.378 9.125 0.2966 -1.4499 -2.6659 28309TIP3 H241502 0.989 5.475 9.011 -0.2595 3.5656 1.3255 28310TIP3 OH241503 8.648 5.861 2.931 -0.1171 -0.5059 -0.1025 28310TIP3 H141504 8.555 5.839 2.934 -0.4646 0.9066 0.4943 28310TIP3 H241505 8.678 5.827 2.846 -1.3675 -0.3067 -0.6569 28311TIP3 OH241506 2.045 11.463 12.619 -0.4292 0.2095 0.2666 28311TIP3 H141507 2.127 11.425 12.651 0.3892 1.1646 -0.6224 28311TIP3 H241508 2.032 11.541 12.674 -0.4965 0.3108 0.1084 28312TIP3 OH241509 7.448 5.301 11.082 -0.9223 -0.0706 0.1673 28312TIP3 H141510 7.374 5.261 11.036 -1.3329 0.2979 0.5018 28312TIP3 H241511 7.408 5.361 11.145 -0.3300 0.9004 -0.3474 28313TIP3 OH241512 0.970 0.696 12.628 0.5174 0.0991 0.3677 28313TIP3 H141513 1.013 0.722 12.709 -0.4434 0.1780 0.8611 28313TIP3 H241514 1.042 0.668 12.571 1.3109 1.2260 0.7905 28314TIP3 OH241515 7.154 5.925 4.830 -0.1146 0.2321 0.3643 28314TIP3 H141516 7.241 5.885 4.842 -0.4155 -0.5509 0.0386 28314TIP3 H241517 7.098 5.878 4.892 -0.6265 -0.3549 -0.5319 28315TIP3 OH241518 2.467 2.914 0.845 0.3115 -0.2260 -0.1835 28315TIP3 H141519 2.440 2.852 0.912 0.4310 -1.0937 -0.9162 28315TIP3 H241520 2.552 2.947 0.875 1.3208 -2.0839 -0.8121 28316TIP3 OH241521 6.709 3.008 0.122 0.0300 -0.1086 -0.3392 28316TIP3 H141522 6.782 3.039 0.068 0.4198 0.2262 0.3706 28316TIP3 H241523 6.679 3.087 0.168 -0.1374 -0.4382 0.1166 28317TIP3 OH241524 10.857 4.535 2.878 0.7681 -0.0114 -0.3953 28317TIP3 H141525 10.879 4.484 2.801 -1.7284 -2.8724 0.5848 28317TIP3 H241526 10.770 4.571 2.858 1.4187 1.8479 -0.0650 28318TIP3 OH241527 2.671 6.218 13.324 0.0795 -0.1853 0.1293 28318TIP3 H141528 2.668 6.265 13.240 -1.2707 -0.4325 0.0152 28318TIP3 H241529 2.763 6.221 13.350 0.7464 -1.1383 -1.9454 28319TIP3 OH241530 5.315 11.114 0.419 -0.1531 -0.1187 0.0213 28319TIP3 H141531 5.288 11.150 0.503 0.0516 0.4367 -0.1494 28319TIP3 H241532 5.345 11.189 0.368 0.3772 -0.5387 -0.3021 28320TIP3 OH241533 3.432 3.262 3.663 -0.2092 0.1215 0.0297 28320TIP3 H141534 3.421 3.356 3.646 -1.6900 -0.1186 -0.5175 28320TIP3 H241535 3.463 3.226 3.580 1.6927 0.2893 0.6203 28321TIP3 OH241536 3.065 4.400 3.545 -0.9405 0.1399 -0.4981 28321TIP3 H141537 3.128 4.333 3.518 -1.4226 -0.5802 0.1117 28321TIP3 H241538 3.056 4.387 3.640 -0.9369 1.1661 -0.3540 28322TIP3 OH241539 7.292 10.037 10.858 -0.1345 -0.3230 -0.4192 28322TIP3 H141540 7.292 10.011 10.949 -2.5866 0.5389 -0.0763 28322TIP3 H241541 7.369 9.995 10.820 0.2069 -1.7729 1.7184 28323TIP3 OH241542 0.461 1.604 2.272 -0.4190 0.0432 -0.1749 28323TIP3 H141543 0.396 1.567 2.331 1.4076 -0.6410 1.5568 28323TIP3 H241544 0.511 1.529 2.241 0.0555 0.6028 -0.7958 28324TIP3 OH241545 9.448 2.257 11.433 -0.4808 -0.1417 0.3519 28324TIP3 H141546 9.475 2.335 11.482 -1.4989 0.2583 0.3032 28324TIP3 H241547 9.479 2.183 11.486 -0.6347 0.2956 1.0715 28325TIP3 OH241548 4.449 9.610 2.262 0.5515 -0.3277 -0.0282 28325TIP3 H141549 4.494 9.695 2.268 -1.1448 0.7480 -1.6142 28325TIP3 H241550 4.386 9.613 2.334 -0.9542 0.7256 -1.3288 28326TIP3 OH241551 9.444 9.677 3.227 0.6418 0.0915 -0.0098 28326TIP3 H141552 9.489 9.701 3.145 1.5461 -2.6615 -0.4542 28326TIP3 H241553 9.354 9.658 3.200 0.1390 1.9629 0.2100 28327TIP3 OH241554 10.019 4.985 4.523 0.2074 -0.1614 0.1799 28327TIP3 H141555 9.964 5.061 4.504 1.5087 1.2857 1.7654 28327TIP3 H241556 10.000 4.963 4.614 1.1214 -0.6010 0.2846 28328TIP3 OH241557 0.345 11.492 9.736 0.2054 0.0850 0.6037 28328TIP3 H141558 0.383 11.451 9.658 0.4189 3.9772 -1.5893 28328TIP3 H241559 0.409 11.474 9.806 0.0075 -3.5156 0.0690 28329TIP3 OH241560 1.786 2.705 13.413 0.1180 -0.1142 -0.2972 28329TIP3 H141561 1.739 2.788 13.404 2.7302 1.4125 -1.0664 28329TIP3 H241562 1.867 2.729 13.458 0.6203 -2.4071 0.1150 28330TIP3 OH241563 3.957 1.624 1.826 0.2077 -0.4474 0.1091 28330TIP3 H141564 3.997 1.643 1.741 0.1016 -0.3405 0.0830 28330TIP3 H241565 3.864 1.645 1.814 0.3058 0.1888 0.4494 28331TIP3 OH241566 9.047 2.673 12.188 0.7891 0.3060 -0.1059 28331TIP3 H141567 9.018 2.760 12.161 0.9111 0.4060 0.0880 28331TIP3 H241568 9.068 2.629 12.105 -0.4783 0.0198 -0.3002 28332TIP3 OH241569 6.537 8.393 0.661 -0.6403 0.2599 0.4299 28332TIP3 H141570 6.503 8.349 0.740 0.9382 2.2796 2.3804 28332TIP3 H241571 6.524 8.330 0.591 -1.4433 -1.9879 2.4546 28333TIP3 OH241572 0.964 1.613 11.080 -0.3616 0.1271 0.2586 28333TIP3 H141573 0.934 1.548 11.016 -0.4926 0.6807 -0.2550 28333TIP3 H241574 0.923 1.586 11.162 0.3430 -0.9852 0.2749 28334TIP3 OH241575 9.675 11.427 0.156 0.2973 0.6319 0.9322 28334TIP3 H141576 9.587 11.455 0.133 0.8014 0.6990 -1.0477 28334TIP3 H241577 9.676 11.427 0.252 -1.9349 0.3107 0.9986 28335TIP3 OH241578 5.814 2.524 12.203 0.1753 -0.4706 -0.1949 28335TIP3 H141579 5.761 2.600 12.227 -0.1594 -0.9090 0.4830 28335TIP3 H241580 5.797 2.460 12.272 0.3483 -1.2160 -0.8333 28336TIP3 OH241581 4.963 8.423 9.948 -0.3182 0.0340 -0.5331 28336TIP3 H141582 5.006 8.353 9.997 -0.3755 -0.2086 -0.8281 28336TIP3 H241583 4.937 8.486 10.015 0.8495 0.3807 -0.3887 28337TIP3 OH241584 10.566 9.842 3.271 0.5562 -0.1798 0.4163 28337TIP3 H141585 10.581 9.747 3.273 1.5332 -0.0937 -1.0670 28337TIP3 H241586 10.651 9.880 3.294 0.3405 0.3354 0.3676 28338TIP3 OH241587 9.135 4.002 2.449 0.4538 -0.0013 -0.2840 28338TIP3 H141588 9.188 3.996 2.369 0.1978 1.1332 -0.5635 28338TIP3 H241589 9.049 3.969 2.423 0.2027 0.9139 -0.6559 28339TIP3 OH241590 10.519 4.558 1.706 0.4752 -0.9303 -0.4089 28339TIP3 H141591 10.608 4.535 1.681 1.0124 1.6516 -1.1849 28339TIP3 H241592 10.483 4.601 1.629 0.1402 1.9735 1.1983 28340TIP3 OH241593 0.603 5.968 13.085 -0.7102 -0.1167 0.3029 28340TIP3 H141594 0.582 5.875 13.096 0.0087 -0.2855 0.2714 28340TIP3 H241595 0.567 6.010 13.163 -2.7596 -0.1175 -0.5764 28341TIP3 OH241596 4.316 5.396 1.122 0.3063 -0.0288 0.3287 28341TIP3 H141597 4.264 5.327 1.164 0.7974 -0.8074 -0.3125 28341TIP3 H241598 4.259 5.430 1.053 0.4611 -0.5389 -0.0513 28342TIP3 OH241599 3.248 10.110 3.936 -0.4319 -0.0128 0.3032 28342TIP3 H141600 3.153 10.114 3.926 -0.2002 0.4208 -2.3561 28342TIP3 H241601 3.276 10.040 3.877 1.0156 0.7809 0.0104 28343TIP3 OH241602 0.668 4.404 11.291 0.2002 -0.2882 -0.0649 28343TIP3 H141603 0.751 4.421 11.335 -0.3123 0.9349 0.4957 28343TIP3 H241604 0.648 4.486 11.244 -1.3558 -0.0062 0.9927 28344TIP3 OH241605 0.626 5.581 4.442 0.4132 0.3219 0.1819 28344TIP3 H141606 0.656 5.576 4.533 0.4017 -2.3309 0.1159 28344TIP3 H241607 0.566 5.655 4.440 1.1844 1.0448 2.0960 28345TIP3 OH241608 4.098 4.639 1.720 -0.1714 0.0299 -0.2301 28345TIP3 H141609 4.056 4.585 1.653 -0.0782 -0.0695 -0.2084 28345TIP3 H241610 4.189 4.647 1.692 -0.0393 -0.3328 0.0835 28346TIP3 OH241611 1.328 3.883 4.303 0.2500 -0.1275 0.2967 28346TIP3 H141612 1.397 3.931 4.257 1.0347 -1.2326 0.2517 28346TIP3 H241613 1.339 3.792 4.274 0.2418 -0.7253 2.0134 28347TIP3 OH241614 2.934 1.451 2.224 -0.0077 0.1877 -0.3743 28347TIP3 H141615 3.001 1.382 2.217 1.4927 1.6251 -0.9098 28347TIP3 H241616 2.920 1.479 2.133 -1.1840 0.0723 -0.2396 28348TIP3 OH241617 3.210 10.521 11.944 0.1016 -0.1625 0.4165 28348TIP3 H141618 3.192 10.543 12.035 -0.0237 0.0585 0.3417 28348TIP3 H241619 3.300 10.552 11.929 -0.0511 0.2452 0.3307 28349TIP3 OH241620 3.148 1.397 12.869 -0.1541 -0.0444 0.1581 28349TIP3 H141621 3.199 1.466 12.912 0.0889 0.7912 -1.3941 28349TIP3 H241622 3.110 1.347 12.941 3.0287 -0.8819 1.3982 28350TIP3 OH241623 11.268 0.446 4.608 0.3155 -0.4758 -0.0605 28350TIP3 H141624 11.207 0.375 4.589 -0.7108 0.0780 1.0401 28350TIP3 H241625 11.251 0.469 4.699 -2.0142 3.5861 -1.2539 28351TIP3 OH241626 1.933 6.100 4.143 0.3902 0.2383 0.2879 28351TIP3 H141627 1.864 6.062 4.089 1.3300 -1.5973 0.2926 28351TIP3 H241628 1.991 6.145 4.081 -0.3167 1.0031 0.1786 28352TIP3 OH241629 4.834 1.692 2.708 -0.0091 0.4702 -0.0608 28352TIP3 H141630 4.886 1.715 2.630 -0.2651 0.6995 -0.1656 28352TIP3 H241631 4.887 1.723 2.782 1.6138 -2.2326 0.0671 28353TIP3 OH241632 2.736 2.692 4.136 -0.3250 0.2547 -0.1160 28353TIP3 H141633 2.776 2.755 4.196 1.1238 0.2848 -1.0687 28353TIP3 H241634 2.776 2.608 4.158 0.6361 0.3614 -1.3741 28354TIP3 OH241635 6.147 11.606 1.507 -0.1722 0.1756 -0.4245 28354TIP3 H141636 6.226 11.599 1.453 -0.0411 -1.3670 -0.0668 28354TIP3 H241637 6.139 11.521 1.550 -1.7193 0.4947 -0.0114 28355TIP3 OH241638 10.199 9.334 10.884 -0.1933 -0.7983 0.2541 28355TIP3 H141639 10.263 9.293 10.942 0.7781 1.1520 0.6620 28355TIP3 H241640 10.245 9.411 10.848 -0.8063 -1.7823 -2.9817 28356TIP3 OH241641 7.875 4.784 13.260 0.1025 -0.3229 -0.5946 28356TIP3 H141642 7.858 4.815 13.348 1.2229 1.6413 -1.0183 28356TIP3 H241643 7.791 4.792 13.215 0.1983 1.5384 -0.4971 28357TIP3 OH241644 1.410 4.545 1.326 -0.1012 -0.0740 0.4139 28357TIP3 H141645 1.443 4.483 1.261 0.1048 -0.2471 0.6786 28357TIP3 H241646 1.481 4.553 1.390 0.3198 1.3058 -0.1996 28358TIP3 OH241647 10.272 11.388 2.285 0.0334 0.1554 -0.4315 28358TIP3 H141648 10.247 11.350 2.201 -2.6746 0.8836 -0.0527 28358TIP3 H241649 10.264 11.316 2.347 2.2219 -0.4315 -0.7580 28359TIP3 OH241650 2.865 5.279 4.048 -0.0615 0.3276 -0.0409 28359TIP3 H141651 2.887 5.280 4.141 0.0907 -0.7035 -0.0567 28359TIP3 H241652 2.936 5.231 4.007 -1.1808 -1.1162 -0.3833 28360TIP3 OH241653 5.471 5.760 0.907 -0.0080 0.2101 -0.3339 28360TIP3 H141654 5.478 5.669 0.879 1.0257 0.4996 -1.0777 28360TIP3 H241655 5.436 5.755 0.996 -1.4083 -0.8282 -0.8926 28361TIP3 OH241656 10.977 2.093 11.453 -0.2213 0.0098 -0.6658 28361TIP3 H141657 10.935 2.007 11.457 -0.8829 0.3708 0.7095 28361TIP3 H241658 10.906 2.156 11.468 0.6307 0.6827 0.7427 28362TIP3 OH241659 1.399 4.122 3.667 -0.1480 0.1953 -0.0123 28362TIP3 H141660 1.476 4.178 3.655 -0.2241 0.4554 0.6649 28362TIP3 H241661 1.399 4.065 3.590 0.8319 0.0662 0.0643 28363TIP3 OH241662 2.192 0.233 11.630 0.1938 0.0718 -0.5378 28363TIP3 H141663 2.149 0.180 11.696 -1.0146 -0.7127 -1.8835 28363TIP3 H241664 2.175 0.324 11.656 1.0311 -0.1777 0.9893 28364TIP3 OH241665 2.575 3.586 2.166 -0.1676 -0.1399 -0.2056 28364TIP3 H141666 2.599 3.543 2.084 -0.4134 -0.9998 0.1702 28364TIP3 H241667 2.482 3.565 2.177 -0.2168 0.2485 0.1280 28365TIP3 OH241668 0.987 0.482 10.635 0.2369 0.0546 0.3472 28365TIP3 H141669 0.939 0.559 10.606 2.6410 0.7927 -2.1345 28365TIP3 H241670 0.973 0.418 10.565 -2.8097 -2.4449 2.9599 28366TIP3 OH241671 11.573 9.863 1.096 0.1006 0.2384 -0.4621 28366TIP3 H141672 11.499 9.845 1.153 2.1106 -1.5407 1.7733 28366TIP3 H241673 11.635 9.911 1.152 1.1152 0.7007 -1.9228 28367TIP3 OH241674 10.325 8.601 4.819 0.0807 0.1924 -0.1290 28367TIP3 H141675 10.330 8.506 4.809 -1.0680 -0.1805 2.1142 28367TIP3 H241676 10.401 8.624 4.873 0.3189 0.5498 -0.6106 28368TIP3 OH241677 9.922 6.494 0.246 0.2198 0.6436 0.3411 28368TIP3 H141678 9.961 6.486 0.159 0.3240 -0.7708 0.4884 28368TIP3 H241679 9.994 6.478 0.307 0.1668 1.7089 0.7136 28369TIP3 OH241680 8.897 1.001 3.846 0.4205 0.6273 0.0469 28369TIP3 H141681 8.818 0.949 3.832 0.1750 0.9536 0.1964 28369TIP3 H241682 8.915 1.039 3.760 -0.4963 1.8052 0.3457 28370TIP3 OH241683 5.126 6.388 0.203 0.3752 -0.2245 0.0279 28370TIP3 H141684 5.124 6.306 0.251 0.8015 0.1032 0.6100 28370TIP3 H241685 5.073 6.371 0.125 -0.4526 -0.7093 0.6794 28371TIP3 OH241686 1.834 9.236 1.755 0.3762 -0.2320 -0.2517 28371TIP3 H141687 1.767 9.239 1.687 1.0208 0.6164 -0.8668 28371TIP3 H241688 1.839 9.144 1.779 -1.7968 -0.1928 0.6171 28372TIP3 OH241689 7.221 3.621 11.831 0.0575 -0.5177 0.3302 28372TIP3 H141690 7.157 3.690 11.847 1.0022 0.5933 -0.5206 28372TIP3 H241691 7.276 3.620 11.909 -0.8210 -1.3375 0.9751 28373TIP3 OH241692 3.399 9.405 13.420 0.3556 0.3195 -0.7564 28373TIP3 H141693 3.402 9.361 13.505 -1.0594 -0.6534 -1.1733 28373TIP3 H241694 3.329 9.360 13.372 1.7357 0.2126 -2.8026 28374TIP3 OH241695 9.315 11.412 4.090 0.5138 0.3669 0.2397 28374TIP3 H141696 9.393 11.364 4.063 -0.7708 -1.7500 0.1139 28374TIP3 H241697 9.307 11.393 4.184 0.7739 1.5572 0.5256 28375TIP3 OH241698 10.051 4.603 4.416 0.3469 0.1452 0.0100 28375TIP3 H141699 9.972 4.560 4.451 1.3810 -0.5493 1.6015 28375TIP3 H241700 10.109 4.611 4.492 2.3531 -0.5442 -1.3838 28376TIP3 OH241701 2.969 1.407 10.107 -0.4872 0.1001 0.2080 28376TIP3 H141702 3.018 1.351 10.046 -0.3887 -0.5971 0.9142 28376TIP3 H241703 2.958 1.490 10.059 0.8375 0.0680 -0.2088 28377TIP3 OH241704 11.201 3.282 10.750 -0.2641 -0.4456 -1.0427 28377TIP3 H141705 11.132 3.258 10.812 0.2466 -0.7456 -0.5825 28377TIP3 H241706 11.255 3.344 10.799 -0.5005 0.1892 -1.5799 28378TIP3 OH241707 1.083 3.863 13.566 -0.2902 0.4169 -0.2758 28378TIP3 H141708 1.168 3.835 13.531 -0.0711 0.2769 0.3618 28378TIP3 H241709 1.083 3.958 13.558 1.2543 0.7680 2.5998 28379TIP3 OH241710 9.959 5.979 5.010 -0.3080 0.1733 -0.8072 28379TIP3 H141711 10.042 5.936 5.028 0.2368 -0.0826 -3.5891 28379TIP3 H241712 9.893 5.910 5.019 0.1541 -0.3914 -1.7203 28380TIP3 OH241713 7.298 1.938 2.561 -0.1272 -0.1160 -0.0907 28380TIP3 H141714 7.323 1.995 2.488 -1.0252 -0.4536 -0.6681 28380TIP3 H241715 7.289 1.997 2.636 2.5909 0.0181 0.2327 28381TIP3 OH241716 10.318 1.250 10.850 0.0860 -0.1015 -0.0592 28381TIP3 H141717 10.377 1.238 10.924 -1.7288 1.0886 1.6798 28381TIP3 H241718 10.375 1.279 10.779 1.4768 2.8459 2.0353 28382TIP3 OH241719 4.695 1.704 12.623 0.5704 0.9477 -0.1802 28382TIP3 H141720 4.750 1.676 12.696 -0.2436 -0.0465 0.0684 28382TIP3 H241721 4.757 1.737 12.558 1.2562 2.7914 1.3261 28383TIP3 OH241722 11.201 2.333 11.707 0.2587 0.1627 0.5247 28383TIP3 H141723 11.130 2.280 11.743 0.0115 0.8195 1.0285 28383TIP3 H241724 11.243 2.372 11.783 2.1895 -1.4351 0.3627 28384TIP3 OH241725 3.768 6.955 2.353 0.3588 -0.4291 0.1432 28384TIP3 H141726 3.783 6.869 2.393 2.0954 0.7528 2.2892 28384TIP3 H241727 3.728 7.007 2.423 -1.0729 0.4379 -1.2493 28385TIP3 OH241728 1.041 4.122 1.149 0.2087 0.6429 -0.1584 28385TIP3 H141729 1.104 4.191 1.171 -0.3068 1.3367 -0.8156 28385TIP3 H241730 1.076 4.083 1.069 1.2253 -0.8016 0.9348 28386TIP3 OH241731 8.023 6.103 13.568 0.5442 0.0275 -0.4583 28386TIP3 H141732 8.109 6.145 13.561 0.8479 -0.3070 0.9097 28386TIP3 H241733 8.034 6.036 13.636 -1.3000 1.3534 1.2846 28387TIP3 OH241734 7.218 7.725 4.069 0.0196 -0.0982 -0.1927 28387TIP3 H141735 7.227 7.818 4.092 0.9334 -0.1368 -0.3327 28387TIP3 H241736 7.128 7.703 4.092 0.0307 0.6176 0.5999 28388TIP3 OH241737 0.601 3.298 1.885 -0.0534 0.1272 -0.0652 28388TIP3 H141738 0.683 3.258 1.855 0.2576 -0.1926 1.1425 28388TIP3 H241739 0.615 3.392 1.874 0.8506 0.1298 1.0001 28389TIP3 OH241740 4.335 0.164 1.809 -0.0532 0.5963 -0.6960 28389TIP3 H141741 4.301 0.129 1.727 1.3061 0.3185 -1.1642 28389TIP3 H241742 4.344 0.086 1.865 0.3289 0.5847 -0.7709 28390TIP3 OH241743 0.234 2.656 13.036 -0.0631 0.0462 -0.0607 28390TIP3 H141744 0.240 2.622 13.125 -2.3990 0.4693 0.3483 28390TIP3 H241745 0.248 2.750 13.046 -1.1326 0.2151 0.0378 28391TIP3 OH241746 3.454 7.721 0.808 0.6732 -0.5823 0.0457 28391TIP3 H141747 3.421 7.648 0.860 0.0063 0.0680 0.5663 28391TIP3 H241748 3.542 7.737 0.842 0.1818 -0.0568 1.1289 28392TIP3 OH241749 2.042 3.309 10.772 -0.2390 0.0075 -0.0316 28392TIP3 H141750 2.053 3.258 10.852 0.0569 1.0442 0.6059 28392TIP3 H241751 2.131 3.338 10.750 -0.0582 -1.5368 -1.6313 28393TIP3 OH241752 1.668 5.409 3.882 -0.6761 0.0284 0.4934 28393TIP3 H141753 1.686 5.498 3.850 -0.5486 0.0657 0.6645 28393TIP3 H241754 1.726 5.353 3.831 -0.6727 0.0561 0.4666 28394TIP3 OH241755 8.908 8.588 3.981 0.1243 -0.1727 -0.7434 28394TIP3 H141756 9.001 8.603 3.965 -0.3701 3.2249 -1.2372 28394TIP3 H241757 8.899 8.493 3.987 3.5924 -0.6069 -0.6768 28395TIP3 OH241758 6.112 6.980 3.397 -0.2194 0.4849 0.4896 28395TIP3 H141759 6.084 7.072 3.397 1.0358 0.8911 1.0744 28395TIP3 H241760 6.152 6.968 3.311 0.0415 0.6344 0.5875 28396TIP3 OH241761 3.002 2.754 2.934 0.1219 0.3178 -0.2400 28396TIP3 H141762 3.079 2.759 2.991 1.3069 0.9795 -1.8098 28396TIP3 H241763 2.943 2.821 2.968 -0.6761 -1.4833 2.1724 28397TIP3 OH241764 4.806 3.669 13.436 -0.2446 -0.4148 -0.6891 28397TIP3 H141765 4.899 3.657 13.418 -0.2522 -0.8463 -0.4594 28397TIP3 H241766 4.763 3.592 13.397 -0.3614 -0.8580 0.2782 28398TIP3 OH241767 7.055 3.711 12.706 -0.3569 0.5657 -0.5325 28398TIP3 H141768 7.010 3.629 12.684 0.0148 0.3430 -0.4718 28398TIP3 H241769 7.118 3.723 12.635 0.4704 0.1282 0.1021 28399TIP3 OH241770 9.580 2.937 9.688 0.3902 -0.0364 0.1415 28399TIP3 H141771 9.567 3.026 9.721 1.1306 -0.0097 0.3761 28399TIP3 H241772 9.492 2.899 9.688 0.1024 0.6035 0.2939 28400TIP3 OH241773 8.766 5.685 3.393 0.0851 0.2005 0.4597 28400TIP3 H141774 8.691 5.743 3.399 -1.4745 -1.5557 -0.7908 28400TIP3 H241775 8.839 5.735 3.431 -1.4105 2.4438 0.5480 28401TIP3 OH241776 5.547 3.468 10.398 -0.1651 1.0492 -0.5683 28401TIP3 H141777 5.467 3.519 10.389 -1.2099 -0.2758 0.7333 28401TIP3 H241778 5.521 3.390 10.448 1.8273 0.3326 -0.5413 28402TIP3 OH241779 1.931 9.639 13.401 0.0195 0.2268 -0.1486 28402TIP3 H141780 1.886 9.592 13.471 -0.2724 -0.8157 -1.0115 28402TIP3 H241781 1.875 9.628 13.324 -0.3076 2.4231 -0.2765 28403TIP3 OH241782 3.853 6.938 4.025 -0.0650 -0.0701 -0.0860 28403TIP3 H141783 3.766 6.921 3.989 0.0639 -0.9809 0.0014 28403TIP3 H241784 3.840 6.938 4.120 -0.0035 -0.0288 -0.0781 28404TIP3 OH241785 7.635 9.408 10.221 -0.3100 0.3356 -0.5395 28404TIP3 H141786 7.604 9.339 10.279 -2.2963 -1.5032 -3.5358 28404TIP3 H241787 7.709 9.369 10.174 0.1560 1.1679 -0.5217 28405TIP3 OH241788 10.428 4.317 2.996 0.4729 0.4337 -0.2001 28405TIP3 H141789 10.335 4.319 2.973 0.2924 0.1882 0.4938 28405TIP3 H241790 10.435 4.373 3.073 0.6257 -0.7454 0.6684 28406TIP3 OH241791 4.717 9.524 2.213 0.6645 -0.3931 -0.4481 28406TIP3 H141792 4.806 9.542 2.242 0.8396 -3.1235 0.9979 28406TIP3 H241793 4.727 9.471 2.135 0.2244 1.0556 -1.5342 28407TIP3 OH241794 3.690 3.846 1.663 0.3152 0.0061 -0.0547 28407TIP3 H141795 3.692 3.940 1.682 -2.0080 -0.1648 1.2915 28407TIP3 H241796 3.681 3.804 1.748 1.4666 -1.5021 -0.6208 28408TIP3 OH241797 4.086 5.555 4.090 -0.0421 0.0020 0.2292 28408TIP3 H141798 4.109 5.648 4.100 0.0806 0.0389 -0.3898 28408TIP3 H241799 4.089 5.539 3.996 -2.0234 -0.1210 0.1399 28409TIP3 OH241800 5.742 4.834 1.603 0.1203 -0.0260 0.0521 28409TIP3 H141801 5.654 4.828 1.565 -1.0421 1.8608 2.2441 28409TIP3 H241802 5.728 4.826 1.697 2.2671 0.7001 0.4773 28410TIP3 OH241803 0.360 4.705 2.134 0.2900 0.3093 0.4105 28410TIP3 H141804 0.278 4.700 2.085 0.4078 0.3122 0.2122 28410TIP3 H241805 0.367 4.621 2.179 0.0146 0.4347 0.6897 28411TIP3 OH241806 2.517 8.322 12.146 0.1100 0.1007 0.5547 28411TIP3 H141807 2.561 8.325 12.060 -1.8329 -1.5139 -0.5761 28411TIP3 H241808 2.589 8.328 12.209 1.6572 0.8315 -1.1603 28412TIP3 OH241809 4.574 7.947 1.868 0.7348 -0.2054 -0.4733 28412TIP3 H141810 4.596 7.936 1.960 0.2260 -2.7064 -0.5908 28412TIP3 H241811 4.643 7.900 1.821 1.5699 1.9025 -1.4824 28413TIP3 OH241812 8.915 5.654 4.004 0.1853 -0.1850 -0.2237 28413TIP3 H141813 8.825 5.623 3.990 -0.4211 0.7559 1.2719 28413TIP3 H241814 8.905 5.726 4.067 2.0853 -0.6043 0.6125 28414TIP3 OH241815 1.531 1.439 9.807 -0.1108 0.0261 -0.1317 28414TIP3 H141816 1.523 1.531 9.833 0.1552 0.1718 -0.5573 28414TIP3 H241817 1.531 1.390 9.889 0.9175 0.4960 0.1612 28415TIP3 OH241818 9.538 3.298 1.989 -0.1545 0.2798 -0.0957 28415TIP3 H141819 9.625 3.293 2.027 -0.5048 -3.0052 0.6213 28415TIP3 H241820 9.479 3.303 2.064 -0.6475 0.2288 -0.4736 28416TIP3 OH241821 11.388 4.715 2.171 -0.2457 -0.0860 -0.0288 28416TIP3 H141822 11.362 4.662 2.246 -0.4384 -1.0323 -0.7497 28416TIP3 H241823 11.415 4.652 2.105 -2.8337 0.5091 -1.8211 28417TIP3 OH241824 1.275 2.114 3.386 -0.2943 -0.2749 -0.1192 28417TIP3 H141825 1.354 2.117 3.439 0.6839 0.0269 -1.5509 28417TIP3 H241826 1.285 2.037 3.332 -0.3353 0.4950 -1.2506 28418TIP3 OH241827 0.265 11.336 10.849 0.2192 -0.0991 -0.1806 28418TIP3 H141828 0.240 11.366 10.937 1.1515 2.5210 -0.7229 28418TIP3 H241829 0.358 11.355 10.842 -0.1386 1.2701 -2.2580 28419TIP3 OH241830 8.848 6.288 2.132 -0.1774 0.2571 -0.2404 28419TIP3 H141831 8.783 6.300 2.063 -0.6566 -1.8209 -0.1971 28419TIP3 H241832 8.798 6.296 2.213 -0.7128 -2.5602 -0.2063 28420TIP3 OH241833 11.508 0.229 4.038 -0.5443 0.1370 0.4052 28420TIP3 H141834 11.512 0.149 4.090 0.6001 0.5062 0.9080 28420TIP3 H241835 11.573 0.215 3.969 -1.0464 0.2431 -0.1024 28421TIP3 OH241836 3.306 1.742 1.391 -0.7135 0.2390 -0.3979 28421TIP3 H141837 3.362 1.812 1.358 1.6069 -1.8163 -1.1530 28421TIP3 H241838 3.326 1.736 1.484 1.3755 -1.2326 -0.8649 28422TIP3 OH241839 3.840 2.419 0.395 -0.4872 -0.0579 -0.0278 28422TIP3 H141840 3.825 2.370 0.314 1.1084 0.5827 -0.7449 28422TIP3 H241841 3.911 2.372 0.439 0.7544 1.2983 -0.5067 28423TIP3 OH241842 4.244 5.205 3.043 0.0771 -0.8870 -0.2473 28423TIP3 H141843 4.300 5.283 3.049 -1.8447 0.5386 0.3413 28423TIP3 H241844 4.298 5.140 3.000 1.8447 0.7242 -0.6041 28424TIP3 OH241845 7.358 10.384 1.352 -0.0933 0.0371 -0.4595 28424TIP3 H141846 7.366 10.478 1.336 0.1908 -0.2039 -1.9689 28424TIP3 H241847 7.410 10.368 1.430 0.7407 0.9917 -0.7952 28425TIP3 OH241848 3.944 6.046 2.242 -1.0805 -0.0645 0.1660 28425TIP3 H141849 3.955 6.088 2.328 1.0501 1.6401 -0.8341 28425TIP3 H241850 3.911 6.116 2.186 1.6317 0.1250 -1.3310 28426TIP3 OH241851 9.605 2.957 12.579 -0.3571 -0.1490 0.7133 28426TIP3 H141852 9.523 2.992 12.615 0.0585 2.0428 -0.3077 28426TIP3 H241853 9.577 2.881 12.527 -1.7767 0.6168 0.2945 28427TIP3 OH241854 5.320 6.323 3.676 0.5911 -0.1179 0.3105 28427TIP3 H141855 5.233 6.289 3.696 0.5000 0.0970 0.2722 28427TIP3 H241856 5.336 6.390 3.742 1.0065 -0.6294 0.7346 28428TIP3 OH241857 11.610 2.146 0.563 0.9193 -0.1092 -0.5224 28428TIP3 H141858 11.678 2.172 0.625 -0.9353 0.5512 1.3662 28428TIP3 H241859 11.534 2.200 0.586 -1.5768 -3.5722 0.2865 28429TIP3 OH241860 2.029 1.949 12.596 -0.1304 0.0014 -0.2314 28429TIP3 H141861 2.121 1.922 12.589 -0.4732 -1.3011 -0.0034 28429TIP3 H241862 1.994 1.937 12.508 -0.0206 0.8060 -0.3955 28430TIP3 OH241863 8.987 2.915 2.314 0.5111 0.6006 -0.1093 28430TIP3 H141864 9.036 2.991 2.283 -0.0756 1.5552 1.2102 28430TIP3 H241865 8.958 2.939 2.402 0.6371 -1.3155 0.4995 28431TIP3 OH241866 4.006 0.393 1.642 -0.5988 0.2596 0.1381 28431TIP3 H141867 3.996 0.343 1.561 -0.3303 -1.4785 1.1324 28431TIP3 H241868 3.952 0.348 1.706 -0.4598 1.3387 1.0612 28432TIP3 OH241869 10.574 9.295 3.552 -0.0998 0.2951 -0.0823 28432TIP3 H141870 10.522 9.258 3.481 -0.7489 0.2179 0.4277 28432TIP3 H241871 10.562 9.390 3.544 3.0738 0.6560 -2.5733 28433TIP3 OH241872 0.569 4.091 0.286 0.2592 -0.4994 0.5053 28433TIP3 H141873 0.521 4.166 0.251 -0.1805 -0.8047 0.4537 28433TIP3 H241874 0.636 4.073 0.220 -0.1989 -0.7080 0.0880 28434TIP3 OH241875 4.758 5.520 10.355 -0.2312 -0.2754 -0.3119 28434TIP3 H141876 4.844 5.522 10.314 0.1143 1.0918 0.4335 28434TIP3 H241877 4.775 5.531 10.449 -1.2966 2.4827 -0.3426 28435TIP3 OH241878 10.904 10.541 13.183 0.2022 0.3718 -0.4515 28435TIP3 H141879 10.938 10.524 13.095 0.0462 0.5530 -0.5461 28435TIP3 H241880 10.976 10.515 13.241 -0.5436 -2.0841 -0.5057 28436TIP3 OH241881 11.473 5.167 4.596 0.0724 -0.5524 -0.1044 28436TIP3 H141882 11.525 5.145 4.519 1.2197 -1.1064 0.7838 28436TIP3 H241883 11.502 5.105 4.663 -3.4839 -2.5325 -0.1610 28437TIP3 OH241884 1.343 2.147 0.913 -0.0136 -0.0431 -0.6993 28437TIP3 H141885 1.270 2.167 0.972 0.5344 1.8665 -0.5966 28437TIP3 H241886 1.421 2.177 0.960 0.6664 -0.5314 -1.4927 28438TIP3 OH241887 1.710 4.985 1.001 -0.2600 -0.0551 -0.1870 28438TIP3 H141888 1.735 4.945 1.085 0.9288 -0.2252 -0.6055 28438TIP3 H241889 1.615 4.994 1.007 -0.4798 -2.1511 0.2582 28439TIP3 OH241890 10.652 5.047 13.568 -0.5472 -0.0767 -0.3282 28439TIP3 H141891 10.676 4.955 13.571 2.6889 0.5615 -1.9704 28439TIP3 H241892 10.619 5.060 13.479 1.1522 0.6953 -0.8996 28440TIP3 OH241893 5.596 4.224 0.308 0.7825 0.1083 0.3191 28440TIP3 H141894 5.680 4.238 0.352 1.2899 -2.7283 0.4533 28440TIP3 H241895 5.617 4.229 0.215 0.8612 0.4657 0.3526 28441TIP3 OH241896 10.444 3.169 1.133 -0.4454 -0.2449 0.0782 28441TIP3 H141897 10.463 3.155 1.040 -0.1170 0.4554 0.0350 28441TIP3 H241898 10.349 3.174 1.138 -0.4333 2.5889 -0.6846 28442TIP3 OH241899 8.833 3.138 11.130 0.1716 0.0239 0.0017 28442TIP3 H141900 8.773 3.213 11.125 0.9422 0.6339 -0.3086 28442TIP3 H241901 8.850 3.127 11.223 -1.5858 -1.1175 0.2352 28443TIP3 OH241902 6.636 9.673 1.020 0.2149 -0.3767 -0.1901 28443TIP3 H141903 6.671 9.716 1.098 1.0477 -0.1116 -0.6972 28443TIP3 H241904 6.558 9.725 0.997 1.5448 1.3057 -1.1576 28444TIP3 OH241905 8.535 6.174 4.309 0.4871 0.2566 -0.4441 28444TIP3 H141906 8.569 6.107 4.249 0.7153 2.1142 -2.5225 28444TIP3 H241907 8.442 6.179 4.289 0.5785 0.9284 -0.7338 28445TIP3 OH241908 9.359 4.505 9.993 -0.2036 0.5956 -0.0805 28445TIP3 H141909 9.295 4.444 10.028 0.4211 0.5538 1.0211 28445TIP3 H241910 9.323 4.591 10.013 0.0869 0.5720 0.5571 28446TIP3 OH241911 10.835 4.197 3.825 0.4752 0.2789 0.5209 28446TIP3 H141912 10.841 4.289 3.800 1.9070 0.4473 1.3734 28446TIP3 H241913 10.912 4.157 3.785 -0.0327 -0.5142 0.3258 28447TIP3 OH241914 4.372 1.735 2.833 -0.4425 0.2585 -0.2476 28447TIP3 H141915 4.420 1.667 2.786 -1.0164 -0.2147 -0.1541 28447TIP3 H241916 4.329 1.689 2.905 -0.0504 0.8841 0.3900 28448TIP3 OH241917 2.684 1.180 3.645 -0.4550 -0.3213 -0.3823 28448TIP3 H141918 2.749 1.110 3.654 -0.0997 -0.2426 -2.0065 28448TIP3 H241919 2.704 1.240 3.717 1.6666 -0.0235 -1.1338 28449TIP3 OH241920 7.695 2.252 0.353 0.3404 0.2674 0.1456 28449TIP3 H141921 7.639 2.300 0.292 0.8848 0.7135 -0.0120 28449TIP3 H241922 7.641 2.180 0.384 -0.6060 1.1457 0.5977 28450TIP3 OH241923 0.034 8.101 3.363 -0.1912 -0.3508 -0.3641 28450TIP3 H141924 -0.058 8.078 3.346 -0.9724 1.4244 1.0702 28450TIP3 H241925 0.030 8.189 3.399 2.3289 0.8177 -2.5938 28451TIP3 OH241926 8.015 9.627 1.549 -0.3856 0.1871 0.3584 28451TIP3 H141927 7.958 9.703 1.561 -2.0064 -0.6371 -1.6150 28451TIP3 H241928 8.034 9.626 1.455 0.9507 -0.9487 0.6127 28452TIP3 OH241929 9.928 6.019 1.222 0.0749 -0.1223 0.5046 28452TIP3 H141930 9.852 5.963 1.238 -0.7317 0.5727 -0.7267 28452TIP3 H241931 10.003 5.960 1.226 -0.5895 -0.9533 1.0321 28453TIP3 OH241932 6.815 3.441 10.053 0.1161 -0.2028 0.4331 28453TIP3 H141933 6.747 3.379 10.028 0.6594 -0.6155 -0.0496 28453TIP3 H241934 6.894 3.388 10.063 1.0471 0.6098 -1.8311 28454TIP3 OH241935 9.184 4.060 11.270 0.2601 -0.0391 0.5958 28454TIP3 H141936 9.140 4.027 11.348 1.3870 -1.9755 0.4494 28454TIP3 H241937 9.177 3.989 11.206 0.3849 1.0597 -0.6998 28455TIP3 OH241938 10.368 11.230 2.655 0.6512 0.0673 -0.1894 28455TIP3 H141939 10.319 11.163 2.702 -1.1740 1.6909 0.3797 28455TIP3 H241940 10.387 11.296 2.722 0.2586 1.2352 -1.1949 28456TIP3 OH241941 2.421 6.247 10.300 -0.6001 0.2447 0.5242 28456TIP3 H141942 2.461 6.202 10.227 -1.2609 -0.1964 0.4307 28456TIP3 H241943 2.338 6.281 10.266 1.3049 4.6426 -0.4971 28457TIP3 OH241944 0.348 6.213 11.571 0.4495 0.5365 0.2776 28457TIP3 H141945 0.363 6.291 11.625 0.6926 0.2868 0.5752 28457TIP3 H241946 0.361 6.243 11.481 -1.5859 1.3704 0.1908 28458TIP3 OH241947 7.731 7.924 2.380 -0.6674 -0.4687 0.2090 28458TIP3 H141948 7.684 7.841 2.387 -2.2765 0.3942 0.0797 28458TIP3 H241949 7.664 7.988 2.353 0.9633 0.4749 -1.8402 28459TIP3 OH241950 0.915 4.823 3.982 0.1771 0.3552 0.2565 28459TIP3 H141951 0.894 4.764 3.910 -1.3762 0.2484 0.7732 28459TIP3 H241952 0.875 4.782 4.059 0.7922 1.0731 0.9715 28460TIP3 OH241953 0.174 3.142 11.614 -0.0115 -0.3322 0.5280 28460TIP3 H141954 0.085 3.114 11.636 0.0176 -0.4575 0.4819 28460TIP3 H241955 0.171 3.158 11.520 0.5815 -2.4111 0.1186 28461TIP3 OH241956 8.241 3.059 9.558 0.0423 0.2332 -0.0708 28461TIP3 H141957 8.263 3.058 9.465 -0.6392 -0.5033 -0.2355 28461TIP3 H241958 8.158 3.012 9.564 0.5353 -0.5470 1.0233 28462TIP3 OH241959 3.718 0.312 10.681 0.7102 -0.0065 0.4317 28462TIP3 H141960 3.635 0.359 10.670 0.4808 -0.4938 0.0007 28462TIP3 H241961 3.761 0.319 10.596 1.4320 0.8326 0.8619 28463TIP3 OH241962 8.080 1.590 3.985 0.1420 -0.4351 0.3100 28463TIP3 H141963 8.051 1.681 3.987 0.2607 -0.3980 0.3747 28463TIP3 H241964 8.059 1.556 4.073 2.5854 0.3168 1.2879 28464TIP3 OH241965 0.465 10.636 4.303 0.1830 0.2939 0.0048 28464TIP3 H141966 0.437 10.626 4.394 0.6510 1.8840 0.3481 28464TIP3 H241967 0.386 10.624 4.252 -0.7554 2.5269 0.8269 28465TIP3 OH241968 3.019 5.853 10.334 -0.3241 -0.4841 -0.5279 28465TIP3 H141969 3.076 5.779 10.356 0.6813 0.3963 -0.0497 28465TIP3 H241970 2.948 5.815 10.283 1.4692 -1.4419 -2.4686 28466TIP3 OH241971 0.500 3.473 3.753 -0.5023 0.1634 -0.1138 28466TIP3 H141972 0.526 3.565 3.745 -1.7552 0.7818 2.0144 28466TIP3 H241973 0.490 3.459 3.847 -1.0008 -1.9740 -0.4339 28467TIP3 OH241974 3.479 4.885 4.932 -0.2867 -0.1786 0.2748 28467TIP3 H141975 3.431 4.889 5.014 -3.1171 -2.1493 -1.1106 28467TIP3 H241976 3.444 4.958 4.880 -0.2303 -0.3343 0.0133 28468TIP3 OH241977 1.075 3.956 4.384 -0.4181 -0.0981 0.2562 28468TIP3 H141978 1.030 3.966 4.300 0.6538 -1.4639 -0.5275 28468TIP3 H241979 1.162 3.923 4.361 0.6525 1.4472 1.7757 28469TIP3 OH241980 4.437 0.461 3.331 -0.1735 0.6065 -0.2971 28469TIP3 H141981 4.466 0.377 3.367 -0.3573 0.2394 -0.9989 28469TIP3 H241982 4.356 0.481 3.378 -0.5814 -0.0272 -0.7202 28470TIP3 OH241983 10.608 4.296 1.772 0.1073 -0.1511 -0.0834 28470TIP3 H141984 10.702 4.295 1.755 0.3917 -1.8074 1.2757 28470TIP3 H241985 10.591 4.384 1.805 0.9232 0.5746 -1.4999 28471TIP3 OH241986 4.796 10.130 1.501 0.0118 1.0541 0.0806 28471TIP3 H141987 4.795 10.139 1.406 1.4453 -0.0558 -0.0635 28471TIP3 H241988 4.788 10.036 1.517 -3.5294 1.3775 1.2130 28472TIP3 OH241989 2.911 7.355 2.332 0.4667 -0.0206 0.1739 28472TIP3 H141990 2.890 7.393 2.418 -0.5362 -0.8154 0.2936 28472TIP3 H241991 2.871 7.269 2.333 0.1364 0.0973 -1.2373 28473TIP3 OH241992 4.042 8.710 4.435 0.3443 0.1610 -0.1306 28473TIP3 H141993 4.094 8.770 4.381 0.6726 -0.1389 -0.1489 28473TIP3 H241994 3.983 8.767 4.484 0.3520 0.4681 -0.4736 28474TIP3 OH241995 2.349 8.027 4.413 0.6699 -0.4695 0.0002 28474TIP3 H141996 2.400 8.032 4.494 0.1280 -0.9362 0.3817 28474TIP3 H241997 2.294 7.949 4.424 -0.2156 0.0911 -0.3397 28475TIP3 OH241998 9.423 1.842 1.122 0.5823 0.2516 -0.3240 28475TIP3 H141999 9.413 1.937 1.112 1.5966 0.4441 0.2902 28475TIP3 H242000 9.500 1.832 1.178 1.9181 -0.9888 -2.2773 28476TIP3 OH242001 11.485 2.493 2.046 -0.2096 -0.1558 0.1729 28476TIP3 H142002 11.512 2.432 2.115 0.2975 -1.0123 -0.7583 28476TIP3 H242003 11.552 2.561 2.047 0.1690 -0.5249 0.0784 28477TIP3 OH242004 9.458 6.076 12.915 0.2742 0.0390 -0.6106 28477TIP3 H142005 9.550 6.057 12.933 0.6211 1.2296 -1.0375 28477TIP3 H242006 9.437 6.147 12.975 -0.2653 0.0243 -0.7792 28478TIP3 OH242007 4.161 3.291 10.806 -0.1588 -0.1966 0.0287 28478TIP3 H142008 4.205 3.344 10.872 -1.2627 0.9795 -0.1501 28478TIP3 H242009 4.068 3.307 10.820 -0.4534 -0.8208 -1.0803 28479TIP3 OH242010 2.701 5.554 13.266 0.5684 -0.1207 -0.9743 28479TIP3 H142011 2.654 5.624 13.220 1.8415 0.0527 -2.0947 28479TIP3 H242012 2.775 5.598 13.308 -1.4794 0.0367 2.9052 28480TIP3 OH242013 3.301 3.531 3.609 0.4500 -0.0841 0.5116 28480TIP3 H142014 3.287 3.597 3.541 0.4034 -2.2106 -1.6687 28480TIP3 H242015 3.387 3.551 3.644 0.6619 0.8268 -0.4690 28481TIP3 OH242016 10.219 9.541 9.348 -0.5055 0.4997 -0.1728 28481TIP3 H142017 10.288 9.475 9.351 -1.1545 -0.1883 -0.1248 28481TIP3 H242018 10.138 9.491 9.336 -0.8925 1.3587 -1.3449 28482TIP3 OH242019 2.917 6.820 10.812 -0.1760 -0.1379 0.2145 28482TIP3 H142020 2.824 6.842 10.806 -0.3893 -0.8009 0.9779 28482TIP3 H242021 2.937 6.822 10.905 0.7522 0.6764 0.0209 28483TIP3 OH242022 9.223 0.019 13.406 -0.1953 0.3570 -0.0810 28483TIP3 H142023 9.177 0.048 13.327 -0.4232 3.5171 1.0470 28483TIP3 H242024 9.175 0.062 13.478 2.4264 0.9514 1.4226 28484TIP3 OH242025 4.899 4.000 11.609 0.2451 -0.5472 0.2152 28484TIP3 H142026 4.870 3.920 11.654 1.9557 -1.9575 -1.0620 28484TIP3 H242027 4.914 4.063 11.679 -1.8722 -1.0478 1.2065 28485TIP3 OH242028 8.944 0.107 0.430 -0.2101 -0.1389 -0.2022 28485TIP3 H142029 8.936 0.098 0.525 3.3393 1.5030 0.4185 28485TIP3 H242030 8.948 0.017 0.398 -0.7392 -0.7188 1.2689 28486TIP3 OH242031 0.207 0.470 3.730 -0.7952 -0.1203 0.0022 28486TIP3 H142032 0.202 0.484 3.635 -1.2187 1.5988 0.2448 28486TIP3 H242033 0.291 0.507 3.756 -1.3165 0.7433 0.4873 28487TIP3 OH242034 10.122 8.830 2.223 -0.5576 -0.0175 0.2565 28487TIP3 H142035 10.118 8.922 2.199 -2.2870 -0.2032 -0.3048 28487TIP3 H242036 10.191 8.825 2.289 -0.6459 1.7382 0.5179 28488TIP3 OH242037 5.256 3.831 0.391 -0.4227 0.1848 0.0057 28488TIP3 H142038 5.184 3.881 0.430 -0.4415 0.9886 -1.0033 28488TIP3 H242039 5.231 3.822 0.299 0.5431 0.0684 -0.2524 28489TIP3 OH242040 1.518 8.186 3.517 0.1966 0.0919 -0.3839 28489TIP3 H142041 1.540 8.275 3.543 -0.3977 -0.0601 0.7433 28489TIP3 H242042 1.600 8.137 3.524 0.7563 0.7509 -2.0322 28490TIP3 OH242043 6.214 7.198 4.157 -0.2285 -0.1276 0.2343 28490TIP3 H142044 6.210 7.212 4.251 -0.5665 -2.6997 0.6802 28490TIP3 H242045 6.302 7.164 4.142 0.0901 0.9788 -0.5262 28491TIP3 OH242046 2.717 2.658 13.332 0.1831 0.1994 -0.0689 28491TIP3 H142047 2.622 2.651 13.334 0.2703 -1.3609 0.3728 28491TIP3 H242048 2.744 2.596 13.264 0.8394 1.6879 -1.2236 28492TIP3 OH242049 3.220 0.335 8.531 -0.7491 -0.0731 0.1903 28492TIP3 H142050 3.263 0.420 8.541 0.6278 -0.5291 -1.2354 28492TIP3 H242051 3.154 0.350 8.463 1.5807 -0.7111 -2.4236 28493TIP3 OH242052 3.115 10.945 9.796 -0.1699 -0.9665 -0.1161 28493TIP3 H142053 3.112 10.948 9.891 3.6951 0.1455 0.1652 28493TIP3 H242054 3.177 10.874 9.776 -2.3651 -2.4999 -1.9766 28494TIP3 OH242055 7.233 2.029 3.653 -0.7333 0.0587 0.1418 28494TIP3 H142056 7.309 2.026 3.711 -0.9151 -2.1147 0.3505 28494TIP3 H242057 7.245 1.954 3.594 -1.5181 1.0998 -1.4134 28495TIP3 OH242058 5.445 9.358 10.769 -0.2780 -0.3176 -0.2355 28495TIP3 H142059 5.502 9.295 10.726 0.0218 -0.2607 0.0696 28495TIP3 H242060 5.444 9.434 10.711 1.3482 0.3673 0.5509 28496TIP3 OH242061 0.109 9.369 9.898 0.3662 -0.2649 -0.2625 28496TIP3 H142062 0.155 9.450 9.876 -1.1709 0.4384 -1.0612 28496TIP3 H242063 0.178 9.303 9.907 1.6392 1.0780 0.2332 28497TIP3 OH242064 5.649 10.662 1.139 -0.1848 -0.0358 0.0921 28497TIP3 H142065 5.668 10.748 1.103 -0.3662 1.1218 2.5576 28497TIP3 H242066 5.725 10.641 1.193 0.3947 -2.0195 -1.3788 28498TIP3 OH242067 2.813 11.404 13.061 0.3943 -0.5269 -1.2991 28498TIP3 H142068 2.808 11.400 12.965 -2.1215 1.5913 -1.3590 28498TIP3 H242069 2.835 11.495 13.080 1.3975 -1.0395 0.1815 28499TIP3 OH242070 2.579 11.295 3.292 -0.6845 0.1225 -0.2237 28499TIP3 H142071 2.601 11.218 3.344 -1.3709 0.4332 0.5664 28499TIP3 H242072 2.577 11.264 3.202 -0.5870 -0.6998 0.0468 28500TIP3 OH242073 11.153 7.346 2.501 -0.4973 -0.3880 -0.0721 28500TIP3 H142074 11.150 7.441 2.509 0.7226 -0.1933 -1.5587 28500TIP3 H242075 11.219 7.319 2.565 0.6299 -0.0169 -1.0569 28501TIP3 OH242076 8.313 2.051 1.895 0.4091 0.0911 -0.1584 28501TIP3 H142077 8.240 2.044 1.834 -0.0437 1.3453 0.2158 28501TIP3 H242078 8.324 1.962 1.931 -0.0556 -0.3923 -1.1951 28502TIP3 OH242079 7.787 3.734 3.264 -0.5191 0.2504 0.6427 28502TIP3 H142080 7.875 3.770 3.252 -1.2552 1.7636 -0.5740 28502TIP3 H242081 7.733 3.810 3.287 -1.7219 -0.4616 0.2579 28503TIP3 OH242082 10.222 4.827 4.837 -0.1503 1.1592 0.0073 28503TIP3 H142083 10.147 4.885 4.849 -0.8959 -0.2580 3.2414 28503TIP3 H242084 10.294 4.870 4.883 -0.4393 0.0893 1.5311 28504TIP3 OH242085 0.889 3.237 2.101 0.6118 0.1386 -0.1210 28504TIP3 H142086 0.827 3.255 2.171 -0.8393 -3.0446 -0.3881 28504TIP3 H242087 0.937 3.159 2.130 2.3273 0.7039 -1.2625 28505TIP3 OH242088 4.947 10.484 13.145 -0.3026 0.2681 -0.1201 28505TIP3 H142089 5.014 10.477 13.213 0.5199 1.0630 -0.8289 28505TIP3 H242090 4.909 10.571 13.157 -0.5934 0.1668 -0.2861 28506TIP3 OH242091 3.705 0.743 4.135 -0.6027 -0.2626 0.0127 28506TIP3 H142092 3.619 0.749 4.093 -1.3329 -2.6295 0.9874 28506TIP3 H242093 3.718 0.828 4.175 -1.4475 0.9115 -2.0437 28507TIP3 OH242094 2.945 3.969 5.219 0.1546 -0.0167 0.3323 28507TIP3 H142095 2.907 3.901 5.275 0.1455 0.1132 0.4847 28507TIP3 H242096 2.933 4.050 5.269 -1.1757 0.3227 -0.4874 28508TIP3 OH242097 9.657 0.821 12.840 0.0617 0.1467 0.0505 28508TIP3 H142098 9.562 0.819 12.846 0.1088 -1.2658 0.8682 28508TIP3 H242099 9.676 0.803 12.748 -0.4531 -1.9038 0.3056 28509TIP3 OH242100 5.022 5.443 13.178 0.3707 0.4878 -0.1525 28509TIP3 H142101 5.076 5.494 13.117 0.1321 0.0020 -0.7803 28509TIP3 H242102 5.055 5.467 13.265 1.7121 0.0782 -0.5232 28510TIP3 OH242103 9.630 1.232 2.300 0.4363 -0.4534 0.0975 28510TIP3 H142104 9.553 1.287 2.313 0.7480 -0.0094 0.0887 28510TIP3 H242105 9.695 1.290 2.262 1.0241 -0.6443 0.7895 28511TIP3 OH242106 1.670 10.873 12.882 -0.0313 0.3108 -0.0921 28511TIP3 H142107 1.614 10.898 12.808 1.9374 -0.5603 -1.9844 28511TIP3 H242108 1.705 10.956 12.914 -0.8875 0.7000 -0.1365 28512TIP3 OH242109 2.904 4.920 13.570 -0.0435 -0.2327 0.4154 28512TIP3 H142110 2.889 4.825 13.572 0.9981 -0.4042 0.9788 28512TIP3 H242111 2.891 4.948 13.661 -3.2095 0.6876 -0.2067 28513TIP3 OH242112 1.413 7.016 10.600 0.5242 0.3750 0.4191 28513TIP3 H142113 1.330 6.970 10.610 1.9835 -2.5653 0.1546 28513TIP3 H242114 1.390 7.109 10.603 -2.6046 -0.3202 1.3467 28514TIP3 OH242115 2.192 1.864 0.752 -0.1698 0.5023 -0.3573 28514TIP3 H142116 2.112 1.815 0.771 0.2836 -0.0543 0.1550 28514TIP3 H242117 2.246 1.802 0.703 -0.5005 1.2470 -1.7116 28515TIP3 OH242118 2.353 11.161 4.570 -0.0399 0.5285 -0.4710 28515TIP3 H142119 2.438 11.194 4.539 0.1994 -0.2650 -0.7122 28515TIP3 H242120 2.305 11.142 4.490 0.1910 -0.5728 -0.3674 28516TIP3 OH242121 0.772 5.499 9.142 0.3934 -0.2848 -0.8008 28516TIP3 H142122 0.803 5.496 9.052 -1.1206 0.0720 -1.3702 28516TIP3 H242123 0.740 5.588 9.154 -2.6840 -1.2102 -1.1404 28517TIP3 OH242124 9.051 0.652 12.436 -0.0243 0.1519 0.0440 28517TIP3 H142125 8.962 0.634 12.406 0.4962 1.3611 -2.5135 28517TIP3 H242126 9.094 0.566 12.437 -0.9220 -0.3058 0.3075 28518TIP3 OH242127 2.390 8.795 2.671 0.0976 0.5812 -0.0652 28518TIP3 H142128 2.356 8.722 2.722 -1.6211 1.9675 0.8424 28518TIP3 H242129 2.349 8.786 2.585 -0.1012 0.4777 0.0415 28519TIP3 OH242130 10.653 2.225 11.314 -0.4347 0.0659 0.2058 28519TIP3 H142131 10.654 2.175 11.396 -1.4538 -1.3197 -0.5754 28519TIP3 H242132 10.667 2.159 11.246 -0.0690 1.1193 -0.7667 28520TIP3 OH242133 9.718 2.546 10.766 -0.5026 0.0060 0.7462 28520TIP3 H142134 9.698 2.639 10.753 -1.1636 -0.3425 -1.0082 28520TIP3 H242135 9.638 2.509 10.803 -0.6937 -0.0803 0.2608 28521TIP3 OH242136 9.030 11.281 2.222 -1.0529 -0.4469 -0.3910 28521TIP3 H142137 9.046 11.266 2.315 -0.4692 -1.1609 -0.5978 28521TIP3 H242138 9.085 11.357 2.200 0.1100 -1.2876 -0.5080 28522TIP3 OH242139 10.765 11.055 12.371 0.3262 0.9078 -0.4627 28522TIP3 H142140 10.744 11.033 12.281 -0.3531 -1.3017 0.1688 28522TIP3 H242141 10.679 11.064 12.414 0.5006 -2.1014 0.7884 28523TIP3 OH242142 9.221 1.303 12.403 0.3785 -0.2512 -0.4052 28523TIP3 H142143 9.212 1.360 12.480 0.3201 0.5138 -0.9661 28523TIP3 H242144 9.221 1.214 12.439 -0.8609 0.0379 0.3707 28524TIP3 OH242145 11.505 9.216 8.937 -0.3952 0.3050 -0.2282 28524TIP3 H142146 11.456 9.240 8.859 0.6702 1.0668 -0.6985 28524TIP3 H242147 11.578 9.163 8.904 0.2746 0.9412 0.1922 28525TIP3 OH242148 3.789 5.803 2.300 0.2448 -0.5148 -0.6156 28525TIP3 H142149 3.802 5.897 2.286 0.6653 -0.8930 -3.2770 28525TIP3 H242150 3.872 5.773 2.338 -0.2978 0.2979 1.3960 28526TIP3 OH242151 2.247 10.690 3.134 -0.4202 0.0314 0.5900 28526TIP3 H142152 2.200 10.751 3.077 0.6511 -0.6473 -1.1076 28526TIP3 H242153 2.225 10.604 3.099 3.7352 -0.2796 -1.7775 28527TIP3 OH242154 3.753 10.661 1.387 -0.4027 0.5305 -0.4277 28527TIP3 H142155 3.747 10.757 1.382 3.1369 1.0211 1.3584 28527TIP3 H242156 3.748 10.641 1.480 0.0853 -0.9117 -0.6856 28528TIP3 OH242157 9.170 1.367 11.054 -0.5481 0.1871 -0.3276 28528TIP3 H142158 9.244 1.310 11.076 -0.6713 -0.1204 -0.7051 28528TIP3 H242159 9.210 1.448 11.023 -0.3454 -0.5437 -2.0554 28529TIP3 OH242160 7.908 2.033 2.150 -0.5409 0.0673 0.4926 28529TIP3 H142161 7.883 1.967 2.215 0.7306 -0.1310 0.7984 28529TIP3 H242162 8.003 2.038 2.156 -0.4156 0.2078 -1.1958 28530TIP3 OH242163 9.901 5.703 0.574 -1.4028 -0.3699 0.7613 28530TIP3 H142164 9.822 5.700 0.628 -1.0530 0.1538 1.3162 28530TIP3 H242165 9.911 5.795 0.552 -1.2429 -0.5103 0.2489 28531TIP3 OH242166 7.576 4.381 1.271 -0.2568 -0.2202 -0.3724 28531TIP3 H142167 7.580 4.476 1.278 0.6625 -0.1813 -1.1787 28531TIP3 H242168 7.519 4.365 1.196 -0.8827 -0.3343 0.1151 28532TIP3 OH242169 3.291 11.252 0.591 -0.1167 -0.4931 -0.9929 28532TIP3 H142170 3.233 11.178 0.577 -1.3497 0.2302 0.1195 28532TIP3 H242171 3.239 11.315 0.640 0.6549 1.4109 -2.4596 28533TIP3 OH242172 0.293 3.266 4.133 0.1914 -0.6994 0.1071 28533TIP3 H142173 0.275 3.241 4.042 -1.8919 -1.1886 0.6083 28533TIP3 H242174 0.293 3.361 4.132 -2.9431 -0.6063 0.0670 28534TIP3 OH242175 1.677 4.934 12.449 0.3208 0.2503 -0.3300 28534TIP3 H142176 1.650 5.008 12.395 2.0418 1.4840 0.3836 28534TIP3 H242177 1.754 4.898 12.404 0.8753 0.3678 0.4851 28535TIP3 OH242178 1.861 4.402 2.258 0.0666 0.5567 -0.4843 28535TIP3 H142179 1.937 4.349 2.236 0.5397 1.0995 -0.1888 28535TIP3 H242180 1.830 4.437 2.174 -0.2787 -0.2224 -0.6844 28536TIP3 OH242181 10.356 8.115 1.739 0.2642 -0.3360 -0.0399 28536TIP3 H142182 10.328 8.202 1.767 -0.2231 -0.4145 -0.2678 28536TIP3 H242183 10.340 8.058 1.815 -0.9676 -0.5333 -0.4377 28537TIP3 OH242184 9.845 1.049 2.380 0.2474 0.5704 0.0150 28537TIP3 H142185 9.916 1.079 2.436 -0.3974 0.2027 1.0536 28537TIP3 H242186 9.791 1.126 2.364 0.8163 0.8335 -0.7144 28538TIP3 OH242187 3.804 6.003 12.879 1.1012 0.5984 -0.1176 28538TIP3 H142188 3.784 5.933 12.941 -1.4856 2.4661 1.3691 28538TIP3 H242189 3.829 6.077 12.933 1.2543 1.5700 -1.4762 28539TIP3 OH242190 4.565 6.264 2.081 -0.2866 0.0007 -0.5682 28539TIP3 H142191 4.483 6.313 2.086 -0.4725 -0.2846 -0.7527 28539TIP3 H242192 4.603 6.270 2.168 -0.6135 -0.0484 -0.4211 28540TIP3 OH242193 4.494 4.898 4.930 0.6086 -0.0678 0.1022 28540TIP3 H142194 4.448 4.856 5.003 -3.9076 1.5499 -1.4249 28540TIP3 H242195 4.515 4.985 4.963 -1.3367 0.6275 -0.3310 28541TIP3 OH242196 11.107 2.198 11.993 0.1687 0.3001 0.3694 28541TIP3 H142197 11.080 2.121 12.042 -0.6926 0.2008 -0.2323 28541TIP3 H242198 11.195 2.176 11.960 -0.3382 -0.7209 -0.3696 28542TIP3 OH242199 0.943 6.847 2.507 -0.7483 0.1137 0.4213 28542TIP3 H142200 0.991 6.850 2.424 -2.4570 0.0066 -0.6148 28542TIP3 H242201 1.011 6.851 2.574 0.9418 -2.6017 -0.9293 28543TIP3 OH242202 3.851 5.941 4.716 0.1222 -0.3280 -0.6790 28543TIP3 H142203 3.805 5.889 4.782 -1.5069 1.4178 -0.3681 28543TIP3 H242204 3.926 5.978 4.763 -0.9081 0.7384 0.1959 28544TIP3 OH242205 11.375 0.897 2.455 -0.5428 -0.4813 0.3958 28544TIP3 H142206 11.404 0.925 2.368 -0.5064 -0.9830 0.2402 28544TIP3 H242207 11.376 0.801 2.450 -0.6383 -0.5103 0.9175 28545TIP3 OH242208 2.096 6.905 12.377 0.3995 -0.7604 0.7214 28545TIP3 H142209 2.053 6.868 12.454 0.3721 -1.0870 0.5532 28545TIP3 H242210 2.053 6.989 12.363 1.5568 0.0897 2.0696 28546TIP3 OH242211 7.594 5.780 1.060 -0.5344 0.3930 -0.1687 28546TIP3 H142212 7.580 5.688 1.084 0.3549 0.1654 -0.4709 28546TIP3 H242213 7.539 5.829 1.121 0.6590 -0.2289 1.4967 28547TIP3 OH242214 1.333 4.171 4.152 0.0496 0.4028 0.1349 28547TIP3 H142215 1.397 4.241 4.136 0.3788 -0.0393 -0.4936 28547TIP3 H242216 1.250 4.217 4.165 0.2708 0.9102 -0.2452 28548TIP3 OH242217 7.438 3.620 8.616 -0.1708 0.0446 0.1202 28548TIP3 H142218 7.372 3.651 8.554 0.0789 0.0272 -0.1575 28548TIP3 H242219 7.509 3.684 8.610 -0.0979 -0.0184 0.3055 28549TIP3 OH242220 4.671 5.603 13.180 0.3711 0.1505 0.4854 28549TIP3 H142221 4.703 5.568 13.263 -1.1221 0.1968 1.1141 28549TIP3 H242222 4.586 5.642 13.202 -0.3049 -0.3131 -1.1658 28550TIP3 OH242223 10.281 9.163 0.745 0.4008 0.2360 -0.3360 28550TIP3 H142224 10.257 9.249 0.711 -0.3642 -0.5605 -1.9306 28550TIP3 H242225 10.198 9.115 0.748 1.2360 -1.5851 -3.0017 28551TIP3 OH242226 5.429 2.511 3.774 -0.1623 0.3010 -0.1164 28551TIP3 H142227 5.382 2.438 3.733 -0.4587 -0.2113 1.0833 28551TIP3 H242228 5.385 2.589 3.740 -2.0694 -0.1632 1.0916 28552TIP3 OH242229 1.948 8.412 0.075 -0.4557 0.5124 0.2990 28552TIP3 H142230 1.890 8.418 -0.001 -0.7217 0.2116 0.4796 28552TIP3 H242231 1.991 8.498 0.079 0.6817 0.0585 -1.0918 28553TIP3 OH242232 4.582 7.104 4.955 0.3623 0.2892 -0.4597 28553TIP3 H142233 4.599 7.136 5.044 0.2338 0.7369 -0.5937 28553TIP3 H242234 4.622 7.017 4.953 0.4306 0.3054 0.0131 28554TIP3 OH242235 4.326 4.823 1.227 -0.3903 -0.5061 -0.1936 28554TIP3 H142236 4.239 4.785 1.239 -1.0340 0.9061 -0.2157 28554TIP3 H242237 4.319 4.877 1.148 -0.2602 1.6529 1.1811 28555TIP3 OH242238 6.307 6.024 4.521 -0.4528 0.1613 0.2369 28555TIP3 H142239 6.301 6.003 4.427 0.4429 -2.5478 0.6811 28555TIP3 H242240 6.217 6.047 4.546 -0.8909 0.0086 -1.1055 28556TIP3 OH242241 10.738 8.355 3.321 0.0756 -0.0972 0.2037 28556TIP3 H142242 10.711 8.330 3.409 1.6949 0.0143 0.7534 28556TIP3 H242243 10.773 8.275 3.283 1.3063 0.3137 0.4303 28557TIP3 OH242244 8.441 7.666 12.524 0.7745 0.1239 -0.3912 28557TIP3 H142245 8.503 7.664 12.596 0.4888 1.5302 -0.0866 28557TIP3 H242246 8.480 7.609 12.457 1.1939 -0.9419 0.7268 28558TIP3 OH242247 6.546 3.045 0.729 -0.0971 0.5790 -0.3841 28558TIP3 H142248 6.533 3.140 0.723 -0.9772 0.4108 -1.5060 28558TIP3 H242249 6.556 3.028 0.822 -1.3002 1.6073 -0.0483 28559TIP3 OH242250 5.964 10.590 4.363 -0.2473 -0.1992 -0.3963 28559TIP3 H142251 5.978 10.515 4.420 1.8556 0.0629 -0.5082 28559TIP3 H242252 5.936 10.552 4.279 -0.5666 -0.7486 -0.0451 28560TIP3 OH242253 3.173 2.097 12.382 -0.6456 -0.2708 1.0691 28560TIP3 H142254 3.111 2.040 12.427 -0.0576 -0.3750 1.7666 28560TIP3 H242255 3.236 2.036 12.342 -0.2696 -0.1341 1.4425 28561TIP3 OH242256 1.889 2.973 11.521 0.0219 0.2121 0.0550 28561TIP3 H142257 1.956 2.910 11.543 -0.2711 0.3017 1.2930 28561TIP3 H242258 1.831 2.927 11.460 -0.1342 -0.6874 0.8604 28562TIP3 OH242259 3.858 8.220 2.928 0.1402 0.3517 0.0053 28562TIP3 H142260 3.909 8.171 2.993 0.9237 0.7962 -0.2701 28562TIP3 H242261 3.768 8.211 2.959 0.5013 0.5939 1.1915 28563TIP3 OH242262 6.218 1.698 10.149 -0.2650 -0.2894 0.1933 28563TIP3 H142263 6.139 1.670 10.195 0.2237 0.1942 1.3451 28563TIP3 H242264 6.277 1.729 10.217 0.5724 0.2299 -0.7323 28564TIP3 OH242265 11.547 6.830 13.133 0.8510 -0.3814 0.1119 28564TIP3 H142266 11.494 6.903 13.100 -0.6224 -1.0058 0.9914 28564TIP3 H242267 11.634 6.867 13.145 0.6094 0.7207 -1.2667 28565TIP3 OH242268 5.671 4.080 3.050 0.4269 -0.2861 0.4378 28565TIP3 H142269 5.583 4.117 3.041 0.4095 -0.6538 -1.2212 28565TIP3 H242270 5.662 3.990 3.018 1.1035 -0.8060 1.6425 28566TIP3 OH242271 7.119 7.676 0.246 -0.5388 0.2797 -0.1758 28566TIP3 H142272 7.194 7.618 0.243 -1.1243 -0.5746 -4.1533 28566TIP3 H242273 7.054 7.630 0.299 0.7809 -0.2114 1.0489 28567TIP3 OH242274 5.003 9.608 10.726 -0.1101 0.0794 -0.0830 28567TIP3 H142275 5.018 9.607 10.631 -0.7155 0.4290 -0.1887 28567TIP3 H242276 5.086 9.578 10.764 -0.1968 -1.0683 -0.7564 28568TIP3 OH242277 1.935 1.877 9.409 0.1958 -0.0958 0.3868 28568TIP3 H142278 1.870 1.874 9.338 -0.2536 0.7802 0.7563 28568TIP3 H242279 1.949 1.970 9.425 0.1314 -0.2755 1.5953 28569TIP3 OH242280 7.150 6.448 9.956 -0.0627 -0.0616 -0.2734 28569TIP3 H142281 7.086 6.517 9.944 1.9466 1.8351 -0.7709 28569TIP3 H242282 7.221 6.489 10.006 2.0975 -1.1287 -2.2862 28570TIP3 OH242283 1.395 2.986 0.478 0.4172 0.1341 -0.0842 28570TIP3 H142284 1.425 2.913 0.533 -0.9279 -1.0777 -0.9103 28570TIP3 H242285 1.474 3.037 0.461 1.6213 -1.7367 -0.3829 28571TIP3 OH242286 10.985 7.426 11.812 -0.3974 -0.0531 -0.3602 28571TIP3 H142287 11.041 7.363 11.858 1.1720 1.3156 -0.2841 28571TIP3 H242288 10.909 7.375 11.784 1.2109 -2.1758 -1.0909 28572TIP3 OH242289 1.594 5.618 9.810 -0.0412 1.3204 0.3213 28572TIP3 H142290 1.572 5.711 9.814 -2.8295 0.8860 -2.0648 28572TIP3 H242291 1.510 5.573 9.819 0.8266 -0.8401 -1.4935 28573TIP3 OH242292 7.760 4.097 1.524 0.0926 -0.7485 0.0499 28573TIP3 H142293 7.769 4.175 1.469 0.0866 -0.6495 0.1869 28573TIP3 H242294 7.843 4.092 1.572 0.2649 -1.0769 -0.2791 28574TIP3 OH242295 5.236 8.216 2.499 0.3828 -0.0425 -0.4487 28574TIP3 H142296 5.284 8.199 2.580 0.0629 0.3089 -0.1753 28574TIP3 H242297 5.301 8.248 2.438 0.4129 0.9726 0.0944 28575TIP3 OH242298 4.391 2.764 9.434 0.3803 -0.1944 -0.0099 28575TIP3 H142299 4.414 2.671 9.437 1.1869 -0.0671 -1.3910 28575TIP3 H242300 4.306 2.766 9.390 0.9850 -0.2075 -1.2134 28576TIP3 OH242301 9.730 10.335 2.617 -0.0057 0.7664 0.2199 28576TIP3 H142302 9.688 10.257 2.654 1.2066 -0.0571 -0.0779 28576TIP3 H242303 9.676 10.408 2.648 -0.4595 -0.0875 1.5435 28577TIP3 OH242304 4.755 4.932 2.144 0.4226 -0.3260 -0.4228 28577TIP3 H142305 4.737 4.933 2.238 -1.2843 0.5600 -0.7099 28577TIP3 H242306 4.808 5.011 2.129 -1.6411 1.1238 -0.5418 28578TIP3 OH242307 1.971 3.486 4.309 -0.3154 -0.2624 0.3156 28578TIP3 H142308 1.950 3.543 4.383 2.3890 -0.1001 1.0480 28578TIP3 H242309 1.956 3.398 4.342 0.8189 -0.1879 1.0525 28579TIP3 OH242310 1.286 4.607 13.370 -0.8354 -0.2864 0.1086 28579TIP3 H142311 1.255 4.684 13.418 0.3097 1.0308 -1.1701 28579TIP3 H242312 1.332 4.642 13.294 -0.5700 -2.2557 -0.7187 28580TIP3 OH242313 1.677 9.071 2.810 0.2203 0.0806 -0.4995 28580TIP3 H142314 1.630 9.107 2.885 0.2499 -1.3486 0.2227 28580TIP3 H242315 1.616 9.009 2.770 0.9561 -0.7330 -0.3976 28581TIP3 OH242316 2.287 1.764 9.070 0.5649 0.5252 0.3551 28581TIP3 H142317 2.260 1.716 9.149 0.8916 -0.6842 -0.2477 28581TIP3 H242318 2.374 1.797 9.092 1.1457 -0.7721 0.1384 28582TIP3 OH242319 3.158 2.519 3.439 -0.9398 0.6819 -0.3803 28582TIP3 H142320 3.155 2.426 3.417 -0.0704 0.1581 1.5649 28582TIP3 H242321 3.248 2.534 3.467 -1.6039 1.6136 1.3653 28583TIP3 OH242322 3.516 8.809 1.577 -0.3055 0.3759 -0.0914 28583TIP3 H142323 3.507 8.802 1.672 -2.0118 1.0737 -0.1557 28583TIP3 H242324 3.610 8.802 1.561 0.3134 2.5791 1.8771 28584TIP3 OH242325 6.456 3.296 0.807 -0.2461 0.7510 0.5004 28584TIP3 H142326 6.544 3.322 0.831 -0.3147 1.6229 -0.1497 28584TIP3 H242327 6.409 3.378 0.793 -0.5653 0.3248 -1.2506 28585TIP3 OH242328 8.324 1.926 1.598 -0.6172 0.3138 0.0872 28585TIP3 H142329 8.242 1.886 1.569 -1.1270 1.8370 -0.7283 28585TIP3 H242330 8.388 1.900 1.533 -0.7097 -0.0146 0.1286 28586TIP3 OH242331 1.543 0.781 2.970 0.0756 -0.3106 0.7714 28586TIP3 H142332 1.539 0.830 2.888 1.2111 1.0032 1.4494 28586TIP3 H242333 1.467 0.811 3.020 -0.7472 -1.2819 0.1467 28587TIP3 OH242334 1.427 2.085 3.009 -0.0278 0.3514 -0.2038 28587TIP3 H142335 1.513 2.091 2.968 -0.6203 -1.7204 -1.8785 28587TIP3 H242336 1.444 2.043 3.094 0.6984 0.8115 -0.1101 28588TIP3 OH242337 3.897 3.863 11.637 0.0283 0.1631 -0.0434 28588TIP3 H142338 3.930 3.791 11.583 0.7374 0.5688 -0.1676 28588TIP3 H242339 3.971 3.887 11.693 -0.4932 0.1899 0.6399 28589TIP3 OH242340 7.321 4.762 13.027 -0.2094 -0.4137 -0.4209 28589TIP3 H142341 7.408 4.772 12.988 -0.1374 -0.2090 -0.2128 28589TIP3 H242342 7.310 4.667 13.036 1.0723 -0.4274 1.8916 28590TIP3 OH242343 8.194 0.470 1.038 -0.2605 0.1792 0.1764 28590TIP3 H142344 8.227 0.534 1.101 0.5154 -0.4506 0.4190 28590TIP3 H242345 8.179 0.520 0.958 -0.1469 0.7584 0.5162 28591TIP3 OH242346 7.838 6.232 2.267 0.9238 0.1712 0.1250 28591TIP3 H142347 7.780 6.235 2.343 -0.3480 1.3924 -0.8583 28591TIP3 H242348 7.800 6.166 2.210 -0.0536 1.5658 -0.9042 28592TIP3 OH242349 6.493 3.376 1.593 0.2650 0.3347 -0.0831 28592TIP3 H142350 6.586 3.397 1.603 -0.2296 1.4301 3.1502 28592TIP3 H242351 6.463 3.432 1.522 1.7823 0.8952 -0.3152 28593TIP3 OH242352 10.017 6.140 3.557 0.0746 0.3576 0.1582 28593TIP3 H142353 10.071 6.125 3.634 0.2383 1.3158 0.2439 28593TIP3 H242354 9.992 6.052 3.528 1.8855 -0.1277 -0.0416 28594TIP3 OH242355 0.059 9.796 10.235 0.6200 0.5812 0.1790 28594TIP3 H142356 0.042 9.724 10.296 -0.5880 0.8514 0.1914 28594TIP3 H242357 0.135 9.768 10.185 1.8431 0.4817 2.0003 28595TIP3 OH242358 3.684 7.931 12.433 0.4176 -0.2053 0.6498 28595TIP3 H142359 3.700 7.837 12.423 -3.3449 -0.7768 -1.9600 28595TIP3 H242360 3.715 7.969 12.351 -1.6174 0.1320 -0.0235 28596TIP3 OH242361 7.207 8.302 1.953 -0.4305 -0.1870 0.3373 28596TIP3 H142362 7.116 8.325 1.972 -0.0170 0.4016 1.6632 28596TIP3 H242363 7.207 8.206 1.950 -1.2756 -0.1715 -0.6937 28597TIP3 OH242364 8.770 4.723 3.641 0.1755 -0.0268 -0.3214 28597TIP3 H142365 8.760 4.666 3.564 1.7335 0.3676 -0.8518 28597TIP3 H242366 8.864 4.726 3.656 0.0174 1.2981 0.5564 28598TIP3 OH242367 4.411 10.965 11.873 0.5781 0.5912 0.1445 28598TIP3 H142368 4.480 10.944 11.936 1.4414 0.5041 -0.8034 28598TIP3 H242369 4.343 11.008 11.926 1.1736 0.3163 1.1665 28599TIP3 OH242370 0.665 6.255 3.565 0.1629 0.3257 0.6459 28599TIP3 H142371 0.626 6.205 3.637 -0.9014 -0.7314 -0.6046 28599TIP3 H242372 0.712 6.189 3.513 1.3817 1.1598 0.6398 28600TIP3 OH242373 6.014 6.813 12.177 -0.0171 0.6469 -0.0299 28600TIP3 H142374 5.958 6.891 12.168 -0.4784 0.3796 0.4713 28600TIP3 H242375 6.058 6.825 12.262 0.6995 0.8598 -0.4258 28601TIP3 OH242376 7.103 9.561 0.469 -0.2509 -0.0552 0.3081 28601TIP3 H142377 7.191 9.584 0.439 -0.2222 0.1104 0.5227 28601TIP3 H242378 7.045 9.610 0.412 -0.1909 0.5197 0.7385 28602TIP3 OH242379 5.639 7.797 12.325 0.0488 0.4061 -0.6450 28602TIP3 H142380 5.564 7.805 12.266 -0.5495 -2.7308 -0.5055 28602TIP3 H242381 5.714 7.788 12.266 -0.1453 0.3128 -0.8820 28603TIP3 OH242382 1.812 2.276 11.859 -0.0224 -0.4772 -0.6761 28603TIP3 H142383 1.742 2.272 11.794 -0.1528 3.2686 -1.0016 28603TIP3 H242384 1.892 2.270 11.808 -0.1401 1.4682 -1.2007 28604TIP3 OH242385 10.066 8.420 2.078 0.0299 0.0020 0.0449 28604TIP3 H142386 9.973 8.398 2.066 0.0783 -0.4825 0.5607 28604TIP3 H242387 10.068 8.516 2.070 -0.1956 -0.1264 -2.1111 28605TIP3 OH242388 1.256 9.813 4.396 0.0104 0.8021 -0.2269 28605TIP3 H142389 1.269 9.892 4.448 -0.3265 0.9630 -0.3830 28605TIP3 H242390 1.304 9.828 4.315 -0.1434 0.8940 -0.3017 28606TIP3 OH242391 3.644 0.069 3.170 -0.6024 0.3471 0.0938 28606TIP3 H142392 3.575 0.129 3.143 -0.1866 0.9024 0.2607 28606TIP3 H242393 3.718 0.089 3.112 -0.4809 -0.0419 0.1106 28607TIP3 OH242394 7.075 4.149 13.601 0.1877 -0.9062 -0.1939 28607TIP3 H142395 7.123 4.143 13.684 -2.1586 0.7473 1.4115 28607TIP3 H242396 7.094 4.237 13.569 -0.0591 -1.0264 -0.6760 28608TIP3 OH242397 4.413 9.794 1.353 0.0606 -0.5354 -0.2775 28608TIP3 H142398 4.327 9.755 1.368 -0.4386 0.4054 -0.6656 28608TIP3 H242399 4.408 9.880 1.392 1.0870 -0.7530 0.3577 28609TIP3 OH242400 1.926 4.021 4.284 0.2001 -0.6054 0.6590 28609TIP3 H142401 1.933 3.932 4.249 -1.6301 -1.0175 1.2115 28609TIP3 H242402 1.900 4.008 4.375 -1.7841 0.4464 0.3131 28610TIP3 OH242403 6.927 1.043 13.345 -0.4125 0.4212 -0.2639 28610TIP3 H142404 6.895 1.094 13.271 -0.2741 2.9875 1.2983 28610TIP3 H242405 6.850 1.029 13.400 0.2119 3.1792 1.5701 28611TIP3 OH242406 4.493 10.599 10.368 0.3139 0.4940 -0.2638 28611TIP3 H142407 4.450 10.551 10.298 0.5113 1.1447 -0.8487 28611TIP3 H242408 4.496 10.690 10.336 2.8244 0.3397 -0.6102 28612TIP3 OH242409 5.309 8.564 11.650 0.0904 -0.0836 0.0319 28612TIP3 H142410 5.288 8.642 11.703 1.0287 -0.7812 1.5158 28612TIP3 H242411 5.226 8.520 11.637 -0.2127 0.3039 0.6218 28613TIP3 OH242412 2.767 0.632 10.022 0.1392 -0.1117 -0.4262 28613TIP3 H142413 2.680 0.662 10.049 -1.4212 -0.5459 -4.3216 28613TIP3 H242414 2.771 0.541 10.051 0.3819 0.5614 1.8581 28614TIP3 OH242415 11.215 0.327 13.601 -0.1440 -0.2777 -0.4082 28614TIP3 H142416 11.137 0.362 13.558 0.5940 1.0012 -0.7459 28614TIP3 H242417 11.285 0.336 13.535 1.0862 2.0274 1.0810 28615TIP3 OH242418 7.987 11.042 0.890 -0.3983 -0.5557 0.1828 28615TIP3 H142419 7.948 11.064 0.975 2.1635 -1.2791 1.6394 28615TIP3 H242420 7.973 10.948 0.880 -3.0793 -0.0752 -1.5913 28616TIP3 OH242421 3.887 1.293 2.724 0.4517 -0.7259 -0.2030 28616TIP3 H142422 3.957 1.252 2.673 -0.6646 -1.4793 -1.1498 28616TIP3 H242423 3.849 1.358 2.665 -1.1827 -1.9489 -0.5471 28617TIP3 OH242424 3.955 4.824 2.411 -1.2650 -0.5338 -0.2167 28617TIP3 H142425 3.911 4.899 2.371 -0.5311 0.0303 0.0001 28617TIP3 H242426 3.888 4.756 2.415 -1.7136 -0.1681 -1.1835 28618TIP3 OH242427 3.304 4.723 0.741 0.3375 0.0588 -0.2143 28618TIP3 H142428 3.350 4.669 0.805 0.6920 0.5912 -0.0122 28618TIP3 H242429 3.329 4.686 0.657 0.3297 -0.2889 -0.0654 28619TIP3 OH242430 9.082 1.466 12.632 -0.3147 -0.0197 0.1565 28619TIP3 H142431 9.071 1.411 12.710 -0.5371 0.5823 0.5534 28619TIP3 H242432 9.172 1.497 12.637 0.1041 -1.0742 -0.5529 28620TIP3 OH242433 10.989 0.853 2.247 0.2392 0.1403 -0.2431 28620TIP3 H142434 10.966 0.907 2.171 -2.0221 -1.2744 -0.6558 28620TIP3 H242435 10.976 0.911 2.322 1.2385 1.1660 -0.8293 28621TIP3 OH242436 3.861 9.584 2.519 0.4493 0.5451 -0.5486 28621TIP3 H142437 3.908 9.667 2.512 -1.0846 1.3249 -3.0437 28621TIP3 H242438 3.923 9.525 2.563 2.5207 2.3225 -0.8966 28622TIP3 OH242439 4.719 10.393 2.692 0.5677 0.1564 0.0218 28622TIP3 H142440 4.753 10.448 2.622 -1.5399 -0.1004 -1.2920 28622TIP3 H242441 4.677 10.454 2.753 -0.5851 0.1749 -0.7460 28623TIP3 OH242442 9.388 1.557 13.494 -0.0934 -0.4584 0.4648 28623TIP3 H142443 9.394 1.463 13.476 0.1457 -0.7383 1.9212 28623TIP3 H242444 9.340 1.563 13.576 -0.5734 0.7342 0.1266 28624TIP3 OH242445 10.029 8.678 3.354 0.1434 -0.8161 -0.3975 28624TIP3 H142446 10.087 8.693 3.279 -0.5854 0.0021 -0.8249 28624TIP3 H242447 10.081 8.625 3.415 0.7097 -1.6178 -1.5325 28625TIP3 OH242448 7.312 0.194 1.454 0.5154 0.2468 0.2264 28625TIP3 H142449 7.232 0.242 1.433 0.4873 0.9561 1.8045 28625TIP3 H242450 7.383 0.254 1.431 0.7803 -1.0848 -3.0118 28626TIP3 OH242451 9.904 4.573 1.106 0.4790 -0.5823 0.0191 28626TIP3 H142452 9.911 4.506 1.038 1.4186 0.6669 -1.1586 28626TIP3 H242453 9.989 4.571 1.150 1.2409 1.1072 -1.2879 28627TIP3 OH242454 5.724 3.220 0.828 0.1395 0.0720 -0.3845 28627TIP3 H142455 5.632 3.202 0.806 0.1243 0.3109 -0.5275 28627TIP3 H242456 5.773 3.174 0.760 0.0804 1.1952 -1.2319 28628TIP3 OH242457 2.946 6.019 1.395 -0.5156 0.3376 -0.0663 28628TIP3 H142458 3.014 6.079 1.426 -0.2145 0.2832 -0.6087 28628TIP3 H242459 2.974 5.933 1.425 -0.9171 0.4481 0.6611 28629TIP3 OH242460 0.157 6.461 8.662 -0.5932 0.2514 0.5397 28629TIP3 H142461 0.235 6.488 8.615 -0.7958 -0.5867 -0.2944 28629TIP3 H242462 0.101 6.419 8.596 -1.3538 0.0302 1.2973 28630TIP3 OH242463 7.193 7.171 0.170 -0.4428 -0.1628 0.2472 28630TIP3 H142464 7.221 7.080 0.155 1.1969 0.1206 1.3768 28630TIP3 H242465 7.238 7.197 0.250 2.0640 2.8335 -1.9487 28631TIP3 OH242466 4.679 4.602 3.063 -0.1568 -0.1744 -0.0910 28631TIP3 H142467 4.601 4.594 3.008 0.5703 -1.0979 -1.0187 28631TIP3 H242468 4.741 4.652 3.010 -0.8122 2.5339 1.4710 28632TIP3 OH242469 3.379 6.366 11.807 -0.3227 -0.5698 -0.2816 28632TIP3 H142470 3.333 6.285 11.831 -0.1904 -0.9027 -1.1410 28632TIP3 H242471 3.391 6.360 11.713 1.4913 -0.4949 -0.0940 28633TIP3 OH242472 1.770 2.661 3.265 -0.2637 -0.3671 -0.3633 28633TIP3 H142473 1.845 2.620 3.308 1.2615 0.1893 -2.3687 28633TIP3 H242474 1.695 2.606 3.291 0.7650 -0.8655 1.7882 28634TIP3 OH242475 4.343 2.540 1.436 0.8078 -0.0881 0.6913 28634TIP3 H142476 4.391 2.487 1.374 0.7654 -0.7875 1.2407 28634TIP3 H242477 4.298 2.605 1.383 1.3928 -0.1834 0.0705 28635TIP3 OH242478 4.072 6.536 1.894 0.0906 -0.0685 0.0669 28635TIP3 H142479 4.129 6.459 1.894 0.5109 0.2004 1.6836 28635TIP3 H242480 4.036 6.539 1.983 0.7247 2.0214 0.3178 28636TIP3 OH242481 9.352 7.371 0.835 0.1505 -0.1881 0.6192 28636TIP3 H142482 9.421 7.358 0.900 0.0875 -0.6971 0.5854 28636TIP3 H242483 9.387 7.331 0.755 -0.4710 -1.0578 0.7830 28637TIP3 OH242484 8.916 4.879 0.333 -0.0032 0.2098 -0.0671 28637TIP3 H142485 8.893 4.957 0.384 -0.5467 -1.5285 2.5875 28637TIP3 H242486 8.833 4.833 0.320 0.2472 0.2055 -1.9539 28638TIP3 OH242487 8.501 7.866 11.354 0.4448 -0.0617 -0.2407 28638TIP3 H142488 8.469 7.804 11.419 -0.3763 -1.5506 -1.9691 28638TIP3 H242489 8.581 7.902 11.392 -0.0508 -0.8046 1.5979 28639TIP3 OH242490 1.702 0.708 10.607 0.2425 -0.2232 -0.8099 28639TIP3 H142491 1.620 0.661 10.594 0.6633 -0.8909 -1.1108 28639TIP3 H242492 1.704 0.728 10.701 0.0445 -0.7664 -0.6900 28640TIP3 OH242493 3.151 7.364 9.677 -0.0877 0.6522 0.0415 28640TIP3 H142494 3.132 7.457 9.662 2.4265 1.1222 -0.5259 28640TIP3 H242495 3.237 7.363 9.718 0.9751 -1.5086 -2.0265 28641TIP3 OH242496 1.811 8.886 0.651 -0.1949 -0.0411 -0.4481 28641TIP3 H142497 1.822 8.843 0.566 3.0956 -0.4881 0.0654 28641TIP3 H242498 1.815 8.814 0.714 0.8224 0.5618 0.2060 28642TIP3 OH242499 3.648 0.665 4.593 0.6309 -0.1780 0.1676 28642TIP3 H142500 3.725 0.610 4.605 -1.0970 -2.6054 1.0828 28642TIP3 H242501 3.610 0.673 4.680 -1.0923 -0.5760 -0.5113 28643TIP3 OH242502 3.717 8.286 2.493 -0.5492 -0.7164 -0.3164 28643TIP3 H142503 3.695 8.338 2.415 1.8260 1.0297 0.0530 28643TIP3 H242504 3.681 8.199 2.475 0.5512 -0.6264 -3.7562 28644TIP3 OH242505 4.656 9.986 10.216 0.6877 0.1157 0.0690 28644TIP3 H142506 4.705 10.002 10.297 2.0228 -2.4936 -0.1312 28644TIP3 H242507 4.629 9.895 10.222 -2.8628 0.9695 -0.6121 28645TIP3 OH242508 10.799 9.593 12.153 -0.3256 -0.1462 0.4349 28645TIP3 H142509 10.847 9.529 12.101 -1.4463 0.3046 -1.2391 28645TIP3 H242510 10.843 9.676 12.135 -0.8315 0.0408 0.0243 28646TIP3 OH242511 5.908 3.726 1.367 -0.0025 -0.2220 0.6598 28646TIP3 H142512 5.937 3.754 1.454 0.4600 -3.5580 1.7411 28646TIP3 H242513 5.985 3.736 1.311 0.9839 -1.7449 1.6648 28647TIP3 OH242514 1.338 5.985 2.475 0.2351 0.2132 -0.4441 28647TIP3 H142515 1.278 5.982 2.401 -1.4841 0.2868 0.8701 28647TIP3 H242516 1.285 5.957 2.550 1.5126 1.4364 0.9983 28648TIP3 OH242517 7.072 5.337 5.224 0.0118 -0.8513 0.0428 28648TIP3 H142518 7.067 5.282 5.302 0.6252 0.8110 1.3212 28648TIP3 H242519 6.986 5.329 5.183 -0.3256 -1.7524 0.8857 28649TIP3 OH242520 6.950 8.176 1.148 0.0503 -0.3719 -0.1274 28649TIP3 H142521 6.941 8.081 1.150 -0.2952 -0.3533 -0.6254 28649TIP3 H242522 6.861 8.208 1.161 -0.1827 -0.1423 -1.9859 28650TIP3 OH242523 3.802 5.517 5.317 0.2282 0.5954 0.6269 28650TIP3 H142524 3.769 5.481 5.235 1.0549 0.7563 0.2121 28650TIP3 H242525 3.826 5.607 5.296 -0.8018 1.0604 1.3874 28651TIP3 OH242526 4.111 3.891 3.210 -0.5029 0.1111 -0.0030 28651TIP3 H142527 4.058 3.814 3.190 0.3491 -0.8279 1.1541 28651TIP3 H242528 4.090 3.954 3.141 -0.9049 -1.3107 -1.2309 28652TIP3 OH242529 5.474 1.650 12.576 0.0373 -0.2691 0.3137 28652TIP3 H142530 5.450 1.742 12.563 0.9864 -0.1308 -0.6514 28652TIP3 H242531 5.411 1.617 12.640 0.4855 1.4164 1.7185 28653TIP3 OH242532 11.271 4.166 3.474 -0.1534 -0.1272 0.1957 28653TIP3 H142533 11.189 4.214 3.470 0.2693 0.5236 -1.3533 28653TIP3 H242534 11.335 4.223 3.431 1.7184 0.4780 3.4035 28654TIP3 OH242535 2.901 2.474 11.265 -0.1953 -0.1709 0.4767 28654TIP3 H142536 2.987 2.432 11.259 -0.3138 -0.5242 1.0916 28654TIP3 H242537 2.894 2.527 11.186 0.7985 0.2552 0.6557 28655TIP3 OH242538 10.699 1.124 1.593 0.1480 -0.0201 0.2159 28655TIP3 H142539 10.606 1.149 1.593 -0.1753 -1.1069 -1.3662 28655TIP3 H242540 10.742 1.191 1.541 -0.1479 -0.7749 -1.0307 28656TIP3 OH242541 5.746 2.181 12.143 -0.3488 -0.3079 -0.4898 28656TIP3 H142542 5.717 2.139 12.062 -0.3532 0.3879 -0.8606 28656TIP3 H242543 5.780 2.267 12.115 -0.6537 0.0772 0.2805 28657TIP3 OH242544 5.602 10.185 1.665 -0.2642 -0.0503 0.0620 28657TIP3 H142545 5.638 10.274 1.665 0.9852 -0.5247 -0.1408 28657TIP3 H242546 5.650 10.139 1.734 -0.0066 -0.8814 -0.6386 28658TIP3 OH242547 3.251 5.937 1.140 0.3969 -0.0531 0.4860 28658TIP3 H142548 3.201 5.859 1.162 -1.3871 0.9454 0.1660 28658TIP3 H242549 3.189 6.009 1.150 1.7448 1.2393 -0.0796 28659TIP3 OH242550 10.913 8.279 4.521 0.4395 0.1328 -0.0619 28659TIP3 H142551 10.938 8.251 4.433 1.1836 -0.0610 0.1997 28659TIP3 H242552 10.883 8.199 4.565 -1.3130 0.4673 -0.5686 28660TIP3 OH242553 2.834 9.597 0.051 -0.1083 -0.5674 0.3807 28660TIP3 H142554 2.828 9.662 0.121 -0.3469 -0.5584 0.3515 28660TIP3 H242555 2.906 9.629 -0.005 0.2902 -0.7397 0.7901 28661TIP3 OH242556 2.046 5.320 13.309 0.2440 -0.2221 0.4473 28661TIP3 H142557 1.973 5.343 13.253 1.0155 1.2651 0.0124 28661TIP3 H242558 2.010 5.254 13.369 -1.7995 1.3311 1.0547 28662TIP3 OH242559 10.011 2.752 8.976 0.7533 -0.1737 0.1877 28662TIP3 H142560 9.963 2.815 8.921 0.4071 -0.0068 0.6700 28662TIP3 H242561 9.985 2.666 8.943 0.2863 -0.0792 0.3031 28663TIP3 OH242562 11.519 5.508 11.916 0.4652 -0.1695 -0.1956 28663TIP3 H142563 11.562 5.521 11.831 0.4754 0.1994 -0.1348 28663TIP3 H242564 11.575 5.553 11.979 -0.1968 0.6469 -0.1695 28664TIP3 OH242565 1.921 10.148 3.117 -0.1748 0.0274 0.3471 28664TIP3 H142566 1.873 10.221 3.078 -0.6706 -0.6517 -0.3287 28664TIP3 H242567 1.884 10.140 3.205 -2.5156 -1.5133 -0.6844 28665TIP3 OH242568 2.237 7.427 5.119 0.0105 -0.2279 -0.1245 28665TIP3 H142569 2.177 7.493 5.153 0.4638 -0.5398 1.3696 28665TIP3 H242570 2.300 7.476 5.067 0.4542 0.5767 1.1256 28666TIP3 OH242571 4.005 2.701 1.901 -0.0389 -0.3934 -0.0686 28666TIP3 H142572 3.982 2.636 1.968 0.0130 -1.7788 -1.3592 28666TIP3 H242573 4.100 2.711 1.908 -0.2559 1.1376 1.4971 28667TIP3 OH242574 5.562 11.520 0.511 -0.0422 -0.2853 -0.0072 28667TIP3 H142575 5.527 11.439 0.474 -0.1430 0.0716 -0.7161 28667TIP3 H242576 5.513 11.590 0.467 1.3975 0.2223 -0.8629 28668TIP3 OH242577 11.069 3.695 0.148 -0.0793 0.0286 0.1624 28668TIP3 H142578 10.980 3.718 0.173 -0.6004 -0.9425 -0.7380 28668TIP3 H242579 11.114 3.779 0.137 -1.3271 0.5795 -0.9599 28669TIP3 OH242580 4.539 0.984 2.357 0.3874 0.0348 0.4634 28669TIP3 H142581 4.450 0.964 2.327 0.9435 -0.4576 -0.9931 28669TIP3 H242582 4.586 1.007 2.276 1.7020 -0.2158 1.1337 28670TIP3 OH242583 0.939 3.044 4.388 0.5600 0.1181 0.4006 28670TIP3 H142584 0.851 3.071 4.416 0.1535 0.3300 -0.9955 28670TIP3 H242585 0.952 2.959 4.429 -0.0434 0.3453 1.1050 28671TIP3 OH242586 2.259 4.776 0.739 0.1447 0.1717 0.3715 28671TIP3 H142587 2.202 4.849 0.764 1.3293 0.7760 1.4173 28671TIP3 H242588 2.314 4.761 0.816 -1.2622 -3.0784 0.8726 28672TIP3 OH242589 5.809 4.860 2.462 0.1112 -0.3310 0.2588 28672TIP3 H142590 5.750 4.894 2.395 -0.0885 0.1695 0.6783 28672TIP3 H242591 5.800 4.921 2.536 -0.6690 -1.5974 1.2582 28673TIP3 OH242592 10.917 3.927 11.932 -0.1014 -0.4439 0.3515 28673TIP3 H142593 10.931 4.001 11.875 -0.7473 0.1499 0.9441 28673TIP3 H242594 10.904 3.965 12.019 0.2671 -1.2870 0.7954 28674TIP3 OH242595 8.149 5.690 3.350 0.1255 -0.4328 0.5676 28674TIP3 H142596 8.236 5.729 3.338 1.4823 -1.9986 3.8333 28674TIP3 H242597 8.111 5.737 3.424 -1.2553 -0.6707 0.0422 28675TIP3 OH242598 2.481 10.173 13.269 -0.4262 -0.0425 -0.1239 28675TIP3 H142599 2.513 10.162 13.358 -0.4193 0.4228 -0.0638 28675TIP3 H242600 2.453 10.085 13.242 -1.6570 0.0311 0.8101 28676TIP3 OH242601 4.217 1.831 0.492 0.5623 0.5837 0.4222 28676TIP3 H142602 4.226 1.764 0.560 0.3772 -1.8066 -1.7584 28676TIP3 H242603 4.305 1.840 0.456 0.1496 -0.3898 -0.9141 28677TIP3 OH242604 1.431 3.850 10.866 -0.4865 0.6453 0.2487 28677TIP3 H142605 1.463 3.851 10.957 0.2732 0.5526 -0.0098 28677TIP3 H242606 1.368 3.922 10.862 -2.4232 -0.8757 1.5078 28678TIP3 OH242607 9.352 7.469 3.976 0.0728 -0.0015 -0.3253 28678TIP3 H142608 9.303 7.392 4.002 -0.0774 0.2117 0.0308 28678TIP3 H242609 9.349 7.526 4.052 -0.2036 0.5520 -0.7429 28679TIP3 OH242610 2.567 2.594 2.547 -0.0651 -0.3518 0.1900 28679TIP3 H142611 2.646 2.555 2.509 2.4460 2.6339 1.9587 28679TIP3 H242612 2.546 2.538 2.622 0.4599 -1.0566 -0.1777 28680TIP3 OH242613 10.042 6.739 9.954 0.2168 -0.3978 0.1509 28680TIP3 H142614 10.024 6.780 9.869 -0.0110 0.4936 0.6129 28680TIP3 H242615 10.105 6.670 9.934 0.8706 0.3899 -0.6246 28681TIP3 OH242616 1.982 2.158 13.430 -0.1717 0.6952 0.0604 28681TIP3 H142617 2.013 2.091 13.370 0.4442 1.1973 -0.1946 28681TIP3 H242618 2.062 2.200 13.462 -0.4919 0.5231 1.1315 28682TIP3 OH242619 2.410 8.172 2.497 0.0986 0.1068 0.1084 28682TIP3 H142620 2.347 8.101 2.508 0.9887 -0.5601 1.0672 28682TIP3 H242621 2.464 8.144 2.423 -0.5944 0.6077 -0.6142 28683TIP3 OH242622 1.969 2.386 10.990 0.1088 0.2589 0.0055 28683TIP3 H142623 1.968 2.481 10.990 -0.4479 0.2839 1.6749 28683TIP3 H242624 2.007 2.362 11.074 0.8762 -1.0164 -0.6598 28684TIP3 OH242625 10.505 7.765 0.378 -0.1087 0.0525 0.1297 28684TIP3 H142626 10.469 7.704 0.313 -0.7440 -1.4697 1.8167 28684TIP3 H242627 10.483 7.726 0.462 1.2868 1.6010 1.2881 28685TIP3 OH242628 9.533 2.374 1.363 -0.4575 0.0638 -0.2620 28685TIP3 H142629 9.495 2.300 1.317 -0.3803 -0.1457 0.0116 28685TIP3 H242630 9.566 2.338 1.445 -0.6092 0.4379 -0.0339 28686TIP3 OH242631 1.044 2.806 4.515 0.2200 0.3963 0.5118 28686TIP3 H142632 1.015 2.795 4.605 1.2871 -1.0786 0.7020 28686TIP3 H242633 1.076 2.720 4.488 0.0594 0.8361 -1.2322 28687TIP3 OH242634 3.342 5.764 9.805 -0.3811 0.2706 0.2047 28687TIP3 H142635 3.426 5.718 9.803 -0.3953 0.2284 0.4840 28687TIP3 H242636 3.282 5.706 9.759 -0.5199 -0.2463 1.0130 28688TIP3 OH242637 5.397 1.983 12.703 -0.5808 -0.4100 0.2154 28688TIP3 H142638 5.430 2.064 12.663 -1.3123 -0.7901 -1.2414 28688TIP3 H242639 5.306 2.003 12.727 -1.4219 -1.3108 -1.9390 28689TIP3 OH242640 2.417 11.105 11.439 -0.4995 -0.1560 -0.5421 28689TIP3 H142641 2.324 11.087 11.428 -1.0237 0.3512 2.2376 28689TIP3 H242642 2.448 11.036 11.498 0.5460 0.4518 -0.3454 28690TIP3 OH242643 3.018 3.195 12.427 -0.2113 -0.5404 0.1618 28690TIP3 H142644 2.948 3.179 12.364 0.0952 -0.1004 -0.2976 28690TIP3 H242645 3.081 3.124 12.411 -0.6853 -1.1181 0.7865 28691TIP3 OH242646 5.379 6.795 2.894 -0.5877 -0.1243 0.5522 28691TIP3 H142647 5.362 6.889 2.884 0.1660 0.0150 0.5684 28691TIP3 H242648 5.474 6.788 2.896 -0.6357 -0.9258 0.2159 28692TIP3 OH242649 1.361 6.399 0.675 0.0222 0.0580 -0.1236 28692TIP3 H142650 1.394 6.327 0.728 0.7738 2.3402 2.7357 28692TIP3 H242651 1.267 6.401 0.692 0.3425 1.1683 1.7947 28693TIP3 OH242652 6.050 10.452 12.721 0.4655 -0.2961 -0.4082 28693TIP3 H142653 6.000 10.508 12.781 -0.7029 -0.6932 -0.9727 28693TIP3 H242654 6.113 10.407 12.777 2.3208 2.4461 -0.0797 28694TIP3 OH242655 2.514 9.092 9.603 -0.8022 -0.5095 -0.1720 28694TIP3 H142656 2.422 9.075 9.624 -0.8919 1.1439 0.9813 28694TIP3 H242657 2.558 9.096 9.688 -0.7984 4.5068 -0.1323 28695TIP3 OH242658 5.644 1.635 4.381 0.1352 0.2193 0.4601 28695TIP3 H142659 5.705 1.685 4.434 0.9798 -0.5052 0.2021 28695TIP3 H242660 5.593 1.701 4.334 0.3764 0.8421 1.0577 28696TIP3 OH242661 7.159 10.905 2.184 0.3144 -0.4959 -0.4220 28696TIP3 H142662 7.250 10.928 2.167 0.1230 -0.1561 -1.0101 28696TIP3 H242663 7.143 10.830 2.126 0.6930 -1.6344 0.8782 28697TIP3 OH242664 7.314 3.135 3.359 0.9817 0.0624 0.0989 28697TIP3 H142665 7.372 3.161 3.287 1.8116 0.6772 0.9654 28697TIP3 H242666 7.264 3.214 3.378 -0.0549 -0.4142 -0.5240 28698TIP3 OH242667 2.269 0.834 10.614 -0.1729 0.5092 -0.2098 28698TIP3 H142668 2.287 0.926 10.597 0.3073 0.3572 -0.5354 28698TIP3 H242669 2.321 0.813 10.692 0.7028 0.1958 -0.8668 28699TIP3 OH242670 1.013 2.514 1.351 -0.1246 0.1399 -0.0798 28699TIP3 H142671 1.104 2.528 1.325 -0.2012 -0.0883 -0.4784 28699TIP3 H242672 0.999 2.574 1.423 0.7384 -0.7525 0.8646 28700TIP3 OH242673 9.755 11.408 11.827 -0.6167 -0.0581 0.4499 28700TIP3 H142674 9.748 11.449 11.913 -1.2250 0.6638 0.0609 28700TIP3 H242675 9.842 11.433 11.795 -0.1829 -0.7401 1.0487 28701TIP3 OH242676 5.359 2.693 2.913 -0.2667 0.2198 -0.2060 28701TIP3 H142677 5.361 2.752 2.988 1.2952 0.2588 -0.2471 28701TIP3 H242678 5.444 2.649 2.915 0.2697 1.0086 -2.5717 28702TIP3 OH242679 0.619 2.471 11.141 0.3815 0.1350 0.2908 28702TIP3 H142680 0.652 2.488 11.230 -0.1472 0.4673 0.4279 28702TIP3 H242681 0.576 2.552 11.116 -1.2715 -0.6370 0.5327 28703TIP3 OH242682 9.233 3.094 2.251 -0.2311 -0.1194 0.5067 28703TIP3 H142683 9.248 3.063 2.162 0.7895 -0.0937 0.6638 28703TIP3 H242684 9.283 3.035 2.306 -1.0193 -0.2561 1.0986 28704TIP3 OH242685 2.545 8.822 1.420 0.8984 0.5487 -0.2431 28704TIP3 H142686 2.481 8.863 1.362 -0.6250 -1.3215 0.0348 28704TIP3 H242687 2.561 8.736 1.381 1.1289 -0.0805 1.1839 28705TIP3 OH242688 2.861 3.651 12.831 -0.4893 0.0001 0.1977 28705TIP3 H142689 2.788 3.677 12.774 -1.7965 -4.3687 -0.5360 28705TIP3 H242690 2.822 3.649 12.919 -0.3401 0.6050 0.2800 28706TIP3 OH242691 0.524 11.306 10.945 -0.4780 -0.0648 -0.9681 28706TIP3 H142692 0.556 11.216 10.950 -0.3203 -0.1027 -2.3988 28706TIP3 H242693 0.602 11.360 10.955 -0.5167 -0.0885 -0.5222 28707TIP3 OH242694 7.614 9.129 1.587 -0.6574 -0.0122 0.0457 28707TIP3 H142695 7.555 9.103 1.516 2.0974 -1.1477 -1.9964 28707TIP3 H242696 7.631 9.048 1.635 -0.2914 0.1910 0.2604 28708TIP3 OH242697 0.674 1.318 4.429 0.3179 0.5357 0.4077 28708TIP3 H142698 0.687 1.397 4.482 -1.8518 1.1930 0.0290 28708TIP3 H242699 0.596 1.336 4.377 -0.0815 -1.7776 0.1119 28709TIP3 OH242700 8.623 5.725 2.330 0.1119 -0.2471 -0.5797 28709TIP3 H142701 8.699 5.766 2.371 -0.4289 -0.4490 0.6784 28709TIP3 H242702 8.552 5.788 2.342 0.2847 0.4142 -2.6986 28710TIP3 OH242703 2.767 1.257 4.495 -0.6651 -0.7158 -0.6244 28710TIP3 H142704 2.685 1.243 4.448 -0.8998 -0.9754 -0.1479 28710TIP3 H242705 2.740 1.269 4.586 -0.1723 -0.8521 -0.4584 28711TIP3 OH242706 0.865 0.888 1.490 0.6178 0.0676 -0.5416 28711TIP3 H142707 0.865 0.801 1.530 2.6724 0.0283 -0.4899 28711TIP3 H242708 0.815 0.879 1.409 1.2985 -1.3211 -0.8249 28712TIP3 OH242709 1.399 2.628 13.041 -0.2960 0.0931 -0.2124 28712TIP3 H142710 1.472 2.689 13.058 -1.7634 1.5998 1.1381 28712TIP3 H242711 1.433 2.543 13.068 1.1675 0.6528 -0.1683 28713TIP3 OH242712 3.199 3.460 0.250 -0.1241 0.1757 -0.5368 28713TIP3 H142713 3.165 3.375 0.224 -1.7149 -0.2499 2.4478 28713TIP3 H242714 3.128 3.500 0.301 2.4353 0.7958 2.9715 28714TIP3 OH242715 7.345 2.459 11.910 -0.1008 -0.3149 0.2092 28714TIP3 H142716 7.308 2.415 11.834 -1.4104 -1.2821 1.3571 28714TIP3 H242717 7.289 2.433 11.983 -0.5673 2.7442 1.0859 28715TIP3 OH242718 3.669 2.869 0.437 0.1042 1.1905 0.1421 28715TIP3 H142719 3.603 2.933 0.410 -0.4176 -0.1702 -2.0013 28715TIP3 H242720 3.618 2.796 0.473 0.6985 1.9002 2.6689 28716TIP3 OH242721 2.071 9.795 0.342 -0.0991 0.3977 0.5315 28716TIP3 H142722 2.132 9.831 0.406 -1.7421 0.8094 1.9330 28716TIP3 H242723 2.016 9.869 0.316 0.7714 0.3390 -1.7214 28717TIP3 OH242724 8.174 4.749 2.723 0.1166 0.5152 0.1254 28717TIP3 H142725 8.188 4.820 2.786 1.7087 1.5387 -1.2795 28717TIP3 H242726 8.259 4.706 2.716 -0.2710 -0.1577 -0.6512 28718TIP3 OH242727 0.337 7.049 10.095 0.1621 0.1571 0.6759 28718TIP3 H142728 0.320 7.047 10.189 2.3821 -0.6771 1.1180 28718TIP3 H242729 0.413 6.992 10.083 1.2141 1.8619 -1.3509 28719TIP3 OH242730 4.125 11.150 3.493 -0.2758 -0.4246 -0.7731 28719TIP3 H142731 4.116 11.186 3.581 -1.4552 -0.4616 -0.8663 28719TIP3 H242732 4.212 11.108 3.493 0.9380 1.9230 -0.4977 28720TIP3 OH242733 10.264 5.235 0.951 0.1264 0.6526 0.0197 28720TIP3 H142734 10.348 5.189 0.944 0.2743 0.8356 0.5460 28720TIP3 H242735 10.211 5.199 0.879 0.9239 1.1143 -0.8275 28721TIP3 OH242736 3.340 4.572 2.363 0.4531 -0.4511 0.0711 28721TIP3 H142737 3.254 4.572 2.322 -0.1454 -0.9774 1.3007 28721TIP3 H242738 3.401 4.566 2.289 -0.6028 -1.6141 -0.7487 28722TIP3 OH242739 4.228 5.795 4.107 -0.2790 -0.0437 0.2213 28722TIP3 H142740 4.320 5.803 4.134 0.1848 0.8099 -1.4644 28722TIP3 H242741 4.185 5.873 4.142 -0.4668 -0.5974 1.2789 28723TIP3 OH242742 7.825 10.694 13.169 -0.4904 -0.2967 0.5136 28723TIP3 H142743 7.841 10.651 13.085 -1.0744 -1.2909 0.8980 28723TIP3 H242744 7.734 10.674 13.189 -0.4229 0.1333 1.2810 28724TIP3 OH242745 0.361 5.793 12.599 -0.4737 -0.0733 -0.5922 28724TIP3 H142746 0.380 5.830 12.686 -0.6657 0.5687 -0.8185 28724TIP3 H242747 0.289 5.732 12.615 0.8564 -1.5684 0.0525 28725TIP3 OH242748 9.434 3.799 3.332 -0.0221 -0.3844 0.7901 28725TIP3 H142749 9.379 3.846 3.394 2.9747 -1.9201 5.1001 28725TIP3 H242750 9.395 3.712 3.325 -0.5345 -0.1144 0.2105 28726TIP3 OH242751 2.778 10.968 3.196 0.7474 0.4185 0.2044 28726TIP3 H142752 2.758 11.008 3.281 -0.0657 -0.0953 0.2648 28726TIP3 H242753 2.693 10.961 3.152 1.2738 1.7074 -1.1328 28727TIP3 OH242754 1.465 5.363 3.160 0.4968 -0.2361 -0.4878 28727TIP3 H142755 1.483 5.315 3.080 0.7053 -0.1391 -0.5009 28727TIP3 H242756 1.457 5.296 3.228 -0.2838 -0.3574 -0.6951 28728TIP3 OH242757 8.605 8.366 10.746 -0.0875 0.2145 -0.2809 28728TIP3 H142758 8.685 8.398 10.788 1.3055 0.2446 -2.7610 28728TIP3 H242759 8.587 8.430 10.677 -0.3265 -1.4686 -1.8616 28729TIP3 OH242760 11.277 5.949 3.677 0.3860 0.4288 -0.1488 28729TIP3 H142761 11.241 5.927 3.592 -0.3747 -0.8472 0.4698 28729TIP3 H242762 11.271 6.044 3.683 2.5075 0.8014 -2.3942 28730TIP3 OH242763 0.770 7.810 8.459 0.1029 -0.7825 0.2348 28730TIP3 H142764 0.816 7.890 8.436 -1.9001 -0.0817 -1.6093 28730TIP3 H242765 0.823 7.740 8.422 1.7909 -0.3726 1.7318 28731TIP3 OH242766 4.600 6.349 9.995 -0.1058 0.0223 -0.3094 28731TIP3 H142767 4.690 6.375 10.015 -0.0069 -0.8224 0.4175 28731TIP3 H242768 4.547 6.390 10.063 -0.2961 0.5981 -0.7921 28732TIP3 OH242769 0.377 6.370 2.386 0.4696 0.1514 0.8398 28732TIP3 H142770 0.452 6.429 2.398 -0.7702 2.0163 -0.1251 28732TIP3 H242771 0.349 6.384 2.296 -1.8520 0.5198 1.5464 28733TIP3 OH242772 2.760 10.116 2.793 0.2131 -0.0149 0.2133 28733TIP3 H142773 2.806 10.038 2.823 -0.8061 -1.7321 -2.2787 28733TIP3 H242774 2.796 10.134 2.707 -0.5595 1.4228 0.1527 28734TIP3 OH242775 10.121 1.652 11.673 0.0341 -0.3145 0.1044 28734TIP3 H142776 10.045 1.654 11.615 -0.0199 0.3336 0.1958 28734TIP3 H242777 10.187 1.602 11.624 -0.1034 -0.0020 -0.4057 28735TIP3 OH242778 9.891 1.440 3.718 0.1560 0.4165 0.1954 28735TIP3 H142779 9.978 1.399 3.718 -0.6659 -1.4687 -1.2917 28735TIP3 H242780 9.830 1.368 3.734 -1.2325 1.4623 -0.1714 28736TIP3 OH242781 7.380 6.671 12.432 -0.4130 -0.5020 -0.6184 28736TIP3 H142782 7.442 6.598 12.423 0.0482 -0.1735 -0.1627 28736TIP3 H242783 7.380 6.713 12.346 0.3619 -0.2196 -0.4842 28737TIP3 OH242784 3.143 6.627 9.917 -0.0712 -0.7524 -0.1285 28737TIP3 H142785 3.204 6.597 9.984 0.4915 0.0160 -0.2907 28737TIP3 H242786 3.068 6.661 9.966 0.1090 -0.6802 0.0949 28738TIP3 OH242787 4.982 6.388 4.114 0.5243 -0.9307 0.0310 28738TIP3 H142788 5.066 6.367 4.073 1.4200 -0.0136 1.3200 28738TIP3 H242789 4.928 6.424 4.043 1.5442 -0.6765 -0.6278 28739TIP3 OH242790 1.039 3.871 2.222 0.0338 0.4323 -0.2194 28739TIP3 H142791 1.112 3.928 2.245 -0.1104 -0.0751 1.7301 28739TIP3 H242792 1.078 3.802 2.169 0.5126 1.3993 -1.1693 28740TIP3 OH242793 4.758 4.431 4.008 -0.1167 -0.5729 -0.2134 28740TIP3 H142794 4.784 4.417 4.099 0.7462 1.3932 -0.1028 28740TIP3 H242795 4.666 4.457 4.014 0.0479 -0.0509 0.1621 28741TIP3 OH242796 11.417 8.116 0.721 -0.0175 0.1483 -0.6923 28741TIP3 H142797 11.510 8.109 0.743 -0.5093 -0.2205 1.5701 28741TIP3 H242798 11.390 8.200 0.758 -0.6253 0.1775 -1.1911 28742TIP3 OH242799 1.092 4.908 0.203 -0.1752 -0.3326 -0.2900 28742TIP3 H142800 1.126 4.826 0.170 0.6269 0.0538 -0.4447 28742TIP3 H242801 1.028 4.883 0.269 1.2515 -1.0846 0.8534 28743TIP3 OH242802 6.672 9.247 3.850 -0.0260 0.0957 -0.5069 28743TIP3 H142803 6.682 9.163 3.896 -2.4192 -1.7178 -2.9771 28743TIP3 H242804 6.762 9.277 3.836 0.8660 -1.2044 1.8683 28744TIP3 OH242805 4.850 2.006 3.833 -0.1077 0.4543 0.1412 28744TIP3 H142806 4.852 2.089 3.786 -1.0296 0.5632 0.2820 28744TIP3 H242807 4.808 1.945 3.772 1.2094 -0.1093 -0.2500 28745TIP3 OH242808 6.775 6.086 9.582 -0.2898 -0.8734 -0.0774 28745TIP3 H142809 6.728 6.113 9.503 0.8529 -1.3355 -0.9446 28745TIP3 H242810 6.797 5.994 9.567 -2.6643 -1.9204 2.1017 28746TIP3 OH242811 5.410 0.385 3.187 -0.4364 0.1869 -0.2016 28746TIP3 H142812 5.428 0.386 3.281 -1.3375 -0.6379 -0.0031 28746TIP3 H242813 5.448 0.466 3.154 0.3857 0.2202 0.7798 28747TIP3 OH242814 5.692 5.302 2.314 -0.0801 -0.0104 0.1556 28747TIP3 H142815 5.750 5.378 2.303 1.3578 -1.2490 -1.4754 28747TIP3 H242816 5.609 5.339 2.343 -0.0100 2.4292 -2.3555 28748TIP3 OH242817 0.092 1.034 0.811 -0.0738 -0.2210 0.2150 28748TIP3 H142818 0.093 1.046 0.716 -1.1067 -0.1163 0.2149 28748TIP3 H242819 0.153 0.961 0.826 0.8429 0.3935 -0.4252 28749TIP3 OH242820 1.036 2.576 9.970 -0.4406 -0.2928 0.1607 28749TIP3 H142821 0.969 2.512 9.945 -0.4975 -0.1604 -0.0333 28749TIP3 H242822 0.994 2.661 9.956 -0.2492 -0.2093 0.0817 28750TIP3 OH242823 7.223 1.362 1.478 -0.0925 0.1204 -0.1593 28750TIP3 H142824 7.317 1.353 1.465 -0.0622 -1.0341 0.7190 28750TIP3 H242825 7.211 1.454 1.502 0.7060 0.4630 -1.0280 28751TIP3 OH242826 0.516 10.582 1.743 -0.2282 0.0394 0.1133 28751TIP3 H142827 0.604 10.619 1.735 -0.5427 0.8963 0.5067 28751TIP3 H242828 0.529 10.488 1.737 0.5398 0.2026 -1.5887 28752TIP3 OH242829 8.038 2.023 12.446 0.0718 -0.0787 -0.5030 28752TIP3 H142830 7.990 2.081 12.388 0.2678 0.2140 -0.3786 28752TIP3 H242831 8.109 1.988 12.392 -0.0608 -0.2181 -0.5851 28753TIP3 OH242832 5.187 4.394 3.255 -0.0753 0.3703 -0.4906 28753TIP3 H142833 5.127 4.324 3.229 -0.9800 1.6307 -1.9988 28753TIP3 H242834 5.151 4.473 3.213 2.1224 1.3434 -0.6747 28754TIP3 OH242835 1.451 1.094 2.270 -0.0114 0.1281 -0.4633 28754TIP3 H142836 1.411 1.038 2.203 0.6857 -2.0712 0.8397 28754TIP3 H242837 1.387 1.095 2.342 -0.5043 1.9906 -0.8920 28755TIP3 OH242838 5.092 1.856 1.989 -0.1027 0.1426 0.5041 28755TIP3 H142839 5.159 1.801 2.029 -1.5036 -1.1322 1.1885 28755TIP3 H242840 5.087 1.932 2.046 1.3211 0.6761 -0.0242 28756TIP3 OH242841 5.518 3.158 10.049 0.5051 -0.1139 0.1737 28756TIP3 H142842 5.443 3.202 10.091 0.3603 0.9933 -1.1536 28756TIP3 H242843 5.568 3.122 10.122 -2.0784 -2.2057 1.0689 28757TIP3 OH242844 10.735 5.455 11.417 0.0371 -0.4492 0.0571 28757TIP3 H142845 10.728 5.379 11.359 -0.0803 0.0750 -0.6280 28757TIP3 H242846 10.757 5.528 11.358 -1.3435 0.3459 0.5003 28758TIP3 OH242847 8.180 4.967 12.901 0.3412 -0.3150 0.0969 28758TIP3 H142848 8.090 5.001 12.907 1.4996 2.9537 1.3740 28758TIP3 H242849 8.186 4.905 12.974 -0.5702 0.3211 0.7488 28759TIP3 OH242850 9.806 9.916 4.585 -0.1316 -0.0743 -0.2718 28759TIP3 H142851 9.885 9.872 4.616 -0.5358 -0.4381 0.2482 28759TIP3 H242852 9.828 10.010 4.588 0.6201 -0.2069 -1.0929 28760TIP3 OH242853 0.328 7.447 3.374 0.0737 -0.3362 0.2563 28760TIP3 H142854 0.391 7.498 3.423 -0.3253 0.8201 -0.3843 28760TIP3 H242855 0.252 7.439 3.432 0.6301 -1.3814 0.8703 28761TIP3 OH242856 5.566 11.307 4.505 -0.3249 -0.4167 -0.0575 28761TIP3 H142857 5.576 11.284 4.598 0.8156 -0.1704 -0.1045 28761TIP3 H242858 5.549 11.401 4.506 1.9040 0.0247 -0.1807 28762TIP3 OH242859 5.482 10.249 11.407 -0.3156 0.2158 -0.0186 28762TIP3 H142860 5.577 10.260 11.407 -0.1705 -0.6899 -1.9344 28762TIP3 H242861 5.468 10.158 11.379 -1.7492 0.1798 0.6942 28763TIP3 OH242862 0.299 0.586 0.450 -0.7419 -0.4577 -0.0428 28763TIP3 H142863 0.393 0.605 0.455 -0.8532 0.0366 0.3003 28763TIP3 H242864 0.294 0.492 0.435 -0.1728 -0.2915 -1.4058 28764TIP3 OH242865 3.504 3.933 4.513 0.0587 0.3424 0.4428 28764TIP3 H142866 3.463 3.854 4.549 0.8923 -0.1562 0.3306 28764TIP3 H242867 3.438 3.970 4.455 -0.7787 0.3761 1.3919 28765TIP3 OH242868 7.202 5.486 3.983 -0.0145 -0.2118 0.7451 28765TIP3 H142869 7.210 5.581 3.973 0.4712 -0.3449 -0.2549 28765TIP3 H242870 7.287 5.458 4.016 -0.6069 -0.1505 2.3903 28766TIP3 OH242871 6.781 3.862 9.520 -0.1146 0.2469 0.7891 28766TIP3 H142872 6.806 3.832 9.432 -3.5548 -0.9436 0.0640 28766TIP3 H242873 6.817 3.950 9.527 2.0888 -0.4307 -0.9084 28767TIP3 OH242874 7.285 1.387 12.034 -0.5104 -0.0541 0.1842 28767TIP3 H142875 7.263 1.296 12.055 -1.0711 0.7126 3.4288 28767TIP3 H242876 7.380 1.392 12.049 -0.3301 -0.2204 -0.7752 28768TIP3 OH242877 7.379 4.997 4.048 -0.3881 0.0427 -0.4339 28768TIP3 H142878 7.442 5.055 4.004 1.8541 -0.7790 1.4961 28768TIP3 H242879 7.354 4.934 3.980 3.1370 -1.3507 -0.6570 28769TIP3 OH242880 4.882 10.504 12.080 0.6883 -0.0580 -0.2665 28769TIP3 H142881 4.911 10.477 12.168 1.5345 -0.2936 -0.6077 28769TIP3 H242882 4.939 10.456 12.020 -0.2288 -0.3023 -0.9700 28770TIP3 OH242883 6.513 6.386 3.541 0.6207 0.1757 -0.3152 28770TIP3 H142884 6.606 6.404 3.523 0.4090 1.7464 0.0316 28770TIP3 H242885 6.485 6.460 3.595 -1.2563 0.6290 -1.8129 28771TIP3 OH242886 3.490 3.788 3.768 0.1472 -0.0293 -0.2570 28771TIP3 H142887 3.570 3.830 3.738 2.0866 -3.3628 -0.3387 28771TIP3 H242888 3.520 3.706 3.808 -3.1707 -0.9397 0.6853 28772TIP3 OH242889 6.087 9.051 13.560 -0.2485 0.8472 0.0062 28772TIP3 H142890 6.168 9.003 13.577 -0.4962 0.2607 -0.4435 28772TIP3 H242891 6.086 9.120 13.626 -0.4626 -0.4777 1.4370 28773TIP3 OH242892 2.822 11.127 2.167 -0.1939 -0.2591 0.2069 28773TIP3 H142893 2.738 11.114 2.210 0.3702 -1.4670 0.9917 28773TIP3 H242894 2.804 11.112 2.074 -0.6408 -1.5856 0.4898 28774TIP3 OH242895 10.970 10.184 2.271 0.4004 0.3929 0.0115 28774TIP3 H142896 11.010 10.098 2.283 -1.7641 -1.0250 -2.1625 28774TIP3 H242897 10.924 10.200 2.353 -0.7880 -1.4844 -0.2348 28775TIP3 OH242898 6.365 5.745 4.901 0.5167 -0.0073 0.0352 28775TIP3 H142899 6.323 5.819 4.946 -0.6951 0.6818 -2.1137 28775TIP3 H242900 6.369 5.676 4.968 -2.1741 0.5924 0.9501 28776TIP3 OH242901 10.728 3.613 13.261 -0.0694 -0.1283 0.2924 28776TIP3 H142902 10.701 3.679 13.197 -1.2534 0.2377 1.1184 28776TIP3 H242903 10.683 3.533 13.233 1.1065 -0.5293 -0.5211 28777TIP3 OH242904 10.238 2.491 2.797 0.1546 0.5873 -0.3547 28777TIP3 H142905 10.171 2.452 2.740 0.6606 -0.7580 -0.0496 28777TIP3 H242906 10.319 2.484 2.746 0.1120 2.1344 -0.6888 28778TIP3 OH242907 5.789 3.423 12.583 -0.4077 0.0056 0.5596 28778TIP3 H142908 5.699 3.393 12.571 -0.4785 0.8766 -1.6150 28778TIP3 H242909 5.780 3.516 12.603 0.0032 0.3508 -0.7690 28779TIP3 OH242910 2.899 3.188 2.115 -0.6354 0.1760 0.1318 28779TIP3 H142911 2.886 3.177 2.209 0.3691 -1.3712 0.1239 28779TIP3 H242912 2.866 3.277 2.096 -0.7190 0.5648 1.9434 28780TIP3 OH242913 0.886 7.145 11.383 -0.1294 0.3220 -0.2080 28780TIP3 H142914 0.917 7.190 11.304 1.6897 -0.1960 0.1585 28780TIP3 H242915 0.961 7.148 11.443 -0.9676 -0.6221 0.9254 28781TIP3 OH242916 7.397 3.574 0.845 -0.7514 -0.0205 0.0157 28781TIP3 H142917 7.446 3.559 0.765 -0.8096 0.3014 -0.0836 28781TIP3 H242918 7.449 3.639 0.893 -1.2866 0.6462 -0.2837 28782TIP3 OH242919 9.529 7.381 1.128 -0.3190 0.1148 0.6468 28782TIP3 H142920 9.554 7.313 1.191 -0.1946 2.2689 3.0385 28782TIP3 H242921 9.600 7.379 1.063 -0.2229 -1.8809 0.7355 28783TIP3 OH242922 5.770 8.794 1.429 -0.2301 -0.6652 -0.4113 28783TIP3 H142923 5.865 8.784 1.426 0.1246 2.0918 -0.2852 28783TIP3 H242924 5.753 8.881 1.395 -2.7841 -1.2415 -0.8419 28784TIP3 OH242925 7.370 10.900 9.439 0.3424 0.5388 -0.3480 28784TIP3 H142926 7.407 10.812 9.448 3.8521 2.0575 2.3742 28784TIP3 H242927 7.340 10.922 9.528 -1.2365 1.8463 -1.1510 28785TIP3 OH242928 2.696 3.548 3.022 -0.3291 0.0081 -0.2298 28785TIP3 H142929 2.611 3.518 2.990 -0.7055 -0.8770 1.5040 28785TIP3 H242930 2.676 3.620 3.082 0.0093 -1.0336 1.1797 28786TIP3 OH242931 5.291 8.022 4.613 -0.1311 -0.4480 -0.7529 28786TIP3 H142932 5.221 8.086 4.607 -1.1960 -1.4907 0.1674 28786TIP3 H242933 5.247 7.938 4.624 1.2303 -0.9193 2.1948 28787TIP3 OH242934 9.425 10.177 12.987 0.7937 0.8731 -0.0555 28787TIP3 H142935 9.376 10.254 13.013 -0.1055 0.3031 -0.0290 28787TIP3 H242936 9.447 10.191 12.895 0.0110 0.8398 -0.2493 28788TIP3 OH242937 0.347 2.506 4.055 0.0773 -0.0070 -0.2506 28788TIP3 H142938 0.304 2.421 4.041 -1.7427 1.2069 -2.7779 28788TIP3 H242939 0.412 2.512 3.985 -0.3190 0.9543 -0.5546 28789TIP3 OH242940 8.806 2.542 2.465 -0.4249 0.6774 -0.4100 28789TIP3 H142941 8.734 2.484 2.492 1.9351 -2.2153 0.3076 28789TIP3 H242942 8.805 2.538 2.369 0.9042 -2.5199 -0.4383 28790TIP3 OH242943 2.900 0.460 4.859 -0.2464 -0.0451 0.4279 28790TIP3 H142944 2.995 0.449 4.859 -0.0165 1.3603 1.9522 28790TIP3 H242945 2.867 0.386 4.910 -0.2236 -1.7148 -1.8490 28791TIP3 OH242946 5.897 2.020 11.281 0.0375 0.1825 0.4802 28791TIP3 H142947 5.851 2.101 11.302 -2.4132 -0.5419 -1.5196 28791TIP3 H242948 5.848 1.952 11.326 0.1562 -0.4567 -0.3306 28792TIP3 OH242949 11.310 2.611 12.339 0.1732 0.2142 0.2795 28792TIP3 H142950 11.364 2.607 12.260 0.0486 1.0292 0.1440 28792TIP3 H242951 11.343 2.687 12.387 -1.2472 1.1312 -0.1243 28793TIP3 OH242952 6.214 3.824 12.472 -0.5080 0.2840 0.4720 28793TIP3 H142953 6.205 3.902 12.527 0.6098 0.9428 -0.2425 28793TIP3 H242954 6.211 3.751 12.533 -2.3475 0.8128 1.0827 28794TIP3 OH242955 8.400 0.197 0.709 -0.3542 -0.2797 0.1199 28794TIP3 H142956 8.414 0.110 0.746 1.2219 -0.5415 -1.0014 28794TIP3 H242957 8.425 0.257 0.780 1.1512 -0.7630 0.0430 28795TIP3 OH242958 2.199 4.446 10.794 0.1514 0.8844 0.2542 28795TIP3 H142959 2.125 4.427 10.851 -0.8890 0.9733 -1.0109 28795TIP3 H242960 2.173 4.411 10.708 1.2014 1.6949 -0.4248 28796TIP3 OH242961 10.621 4.107 10.486 -0.0696 0.0399 -0.2254 28796TIP3 H142962 10.560 4.157 10.434 -1.1408 0.5576 1.4519 28796TIP3 H242963 10.609 4.016 10.457 -0.7823 0.2882 -0.7268 28797TIP3 OH242964 4.478 0.095 0.742 -0.1406 -0.8058 0.1501 28797TIP3 H142965 4.473 0.122 0.833 -0.3548 1.1098 -0.3848 28797TIP3 H242966 4.388 0.074 0.718 -0.2415 -0.3461 0.1170 28798TIP3 OH242967 2.161 1.947 2.699 -1.0096 0.4758 0.8183 28798TIP3 H142968 2.215 1.913 2.628 -2.4852 -0.8982 0.3253 28798TIP3 H242969 2.212 2.021 2.734 0.6118 -0.0195 -0.3992 28799TIP3 OH242970 1.560 6.113 2.235 0.1716 0.3820 0.1744 28799TIP3 H142971 1.466 6.118 2.221 -0.3550 -2.8159 1.7470 28799TIP3 H242972 1.572 6.126 2.329 1.3051 0.5603 0.0316 28800TIP3 OH242973 8.705 5.255 0.824 0.6040 -0.2375 -0.1702 28800TIP3 H142974 8.747 5.208 0.896 1.8566 0.1906 -0.5930 28800TIP3 H242975 8.663 5.186 0.772 0.5077 -0.6461 0.4332 28801TIP3 OH242976 6.614 7.371 0.553 -0.0872 -0.2448 0.7221 28801TIP3 H142977 6.646 7.351 0.641 -2.2602 -1.1323 1.3977 28801TIP3 H242978 6.585 7.287 0.518 0.7721 0.0885 -0.8809 28802TIP3 OH242979 3.737 7.709 2.603 0.0944 -0.1717 0.2109 28802TIP3 H142980 3.705 7.633 2.555 0.7609 0.2347 -0.9328 28802TIP3 H242981 3.830 7.715 2.579 -0.3048 1.9520 -1.0753 28803TIP3 OH242982 0.160 7.725 10.300 -0.7770 -0.1714 0.7897 28803TIP3 H142983 0.128 7.688 10.383 -1.7357 -1.0597 0.0625 28803TIP3 H242984 0.159 7.651 10.240 -1.1296 0.6906 -0.2878 28804TIP3 OH242985 2.899 4.198 3.823 -0.3754 -0.0413 0.5108 28804TIP3 H142986 2.871 4.122 3.772 -0.2818 0.4871 -0.3335 28804TIP3 H242987 2.838 4.201 3.897 -0.7029 -0.6288 0.2728 28805TIP3 OH242988 6.803 6.664 4.433 -0.2318 0.2130 0.4183 28805TIP3 H142989 6.829 6.720 4.506 1.0045 0.8364 -0.4514 28805TIP3 H242990 6.733 6.713 4.390 1.6794 1.8220 -1.0826 28806TIP3 OH242991 3.807 9.757 3.837 0.4969 -0.7045 -0.1294 28806TIP3 H142992 3.768 9.712 3.911 0.4627 0.9730 0.9190 28806TIP3 H242993 3.841 9.839 3.873 0.7174 0.0475 -1.9175 28807TIP3 OH242994 1.599 3.992 9.715 0.4710 0.5554 0.9224 28807TIP3 H142995 1.531 3.959 9.773 -0.6482 2.3185 0.6933 28807TIP3 H242996 1.680 3.985 9.765 -0.0517 -0.4453 1.6571 28808TIP3 OH242997 7.055 10.684 13.573 0.5615 0.2643 0.0711 28808TIP3 H142998 6.977 10.739 13.563 -0.4013 -1.1096 -0.2482 28808TIP3 H242999 7.121 10.743 13.607 -0.4947 1.5747 -0.0595 28809TIP3 OH243000 8.678 2.889 8.797 0.7175 0.3619 0.2833 28809TIP3 H143001 8.764 2.848 8.804 -0.2845 -1.9454 0.0329 28809TIP3 H243002 8.630 2.858 8.874 0.0639 1.5183 0.3634 28810TIP3 OH243003 8.966 9.123 3.098 0.3589 -0.3780 -0.4051 28810TIP3 H143004 8.937 9.060 3.032 -0.4205 -0.3251 -0.1155 28810TIP3 H243005 8.905 9.196 3.090 2.0156 0.9711 -1.6481 28811TIP3 OH243006 5.650 3.846 2.888 -0.0538 1.0313 0.3557 28811TIP3 H143007 5.605 3.852 2.804 -0.2901 2.6142 0.5579 28811TIP3 H243008 5.727 3.792 2.870 -0.1373 1.2760 -0.8581 28812TIP3 OH243009 2.250 4.403 4.735 0.4441 0.1122 0.0918 28812TIP3 H143010 2.282 4.333 4.792 -1.4004 -0.8323 0.0338 28812TIP3 H243011 2.236 4.360 4.651 -1.3145 0.3490 0.2261 28813TIP3 OH243012 3.441 6.681 13.261 0.3238 -0.1866 -0.1834 28813TIP3 H143013 3.442 6.735 13.181 1.1892 -0.2941 -0.2588 28813TIP3 H243014 3.528 6.694 13.299 -0.8151 1.6797 1.9897 28814TIP3 OH243015 7.991 4.766 2.515 0.2661 0.0183 0.0036 28814TIP3 H143016 8.011 4.695 2.453 0.0737 -0.4597 0.4876 28814TIP3 H243017 8.043 4.746 2.593 0.9852 0.9508 -0.2064 28815TIP3 OH243018 9.353 2.668 1.087 -0.1815 0.0207 0.0950 28815TIP3 H143019 9.373 2.625 1.004 -0.7215 -3.0640 1.4201 28815TIP3 H243020 9.388 2.756 1.078 0.3294 -0.4028 -3.1459 28816TIP3 OH243021 1.808 0.721 1.524 -0.1585 0.3194 -0.3721 28816TIP3 H143022 1.845 0.805 1.496 1.8220 0.0648 1.1950 28816TIP3 H243023 1.829 0.661 1.453 1.1595 0.5252 -0.1830 28817TIP3 OH243024 8.297 1.599 4.668 -0.3388 -0.4417 -0.3241 28817TIP3 H143025 8.239 1.526 4.689 -0.6608 -0.1250 -0.1166 28817TIP3 H243026 8.371 1.590 4.728 -0.6243 -0.3030 0.0496 28818TIP3 OH243027 0.964 4.742 0.440 0.3733 -0.3328 0.0567 28818TIP3 H143028 0.934 4.651 0.451 -0.2825 -0.0584 0.6333 28818TIP3 H243029 0.885 4.790 0.414 0.4084 0.3113 1.0883 28819TIP3 OH243030 2.362 3.671 13.489 0.0744 -0.3013 -0.1003 28819TIP3 H143031 2.351 3.663 13.394 0.2020 1.0578 -0.2513 28819TIP3 H243032 2.457 3.677 13.502 -0.0020 1.2842 -0.0787 28820TIP3 OH243033 7.383 6.170 10.466 -0.0764 -0.0328 -0.4079 28820TIP3 H143034 7.337 6.094 10.502 -0.8552 0.6020 -0.0467 28820TIP3 H243035 7.474 6.157 10.493 -0.5267 0.0971 1.2851 28821TIP3 OH243036 1.659 10.849 5.378 -0.3425 -0.2519 -0.3056 28821TIP3 H143037 1.677 10.843 5.472 0.9932 2.1814 -0.3351 28821TIP3 H243038 1.678 10.761 5.345 1.4409 -0.5841 1.3829 28822TIP3 OH243039 11.434 9.343 12.706 0.6185 -0.3200 -0.0555 28822TIP3 H143040 11.451 9.421 12.654 -0.7640 -1.4119 -2.2914 28822TIP3 H243041 11.479 9.273 12.659 -0.7787 -1.3682 0.1166 28823TIP3 OH243042 4.825 4.333 13.524 -0.7943 0.0515 -0.2779 28823TIP3 H143043 4.859 4.248 13.497 0.7069 0.7319 -0.6166 28823TIP3 H243044 4.817 4.383 13.442 -6.9490 -1.3766 -1.0386 28824TIP3 OH243045 1.188 1.191 3.332 -0.3751 0.2902 0.7211 28824TIP3 H143046 1.257 1.256 3.343 0.5421 -0.3238 -0.9300 28824TIP3 H243047 1.227 1.125 3.274 -1.5504 -1.3082 1.6519 28825TIP3 OH243048 1.709 2.841 0.430 -0.7910 -0.7945 0.0396 28825TIP3 H143049 1.740 2.752 0.414 0.6858 -0.6278 1.7075 28825TIP3 H243050 1.712 2.884 0.345 5.4700 -0.2332 0.1273 28826TIP3 OH243051 6.696 3.746 0.438 -0.1185 0.1293 0.3382 28826TIP3 H143052 6.675 3.768 0.529 0.5259 0.9114 0.3129 28826TIP3 H243053 6.611 3.740 0.395 -0.4553 -0.6838 1.0766 28827TIP3 OH243054 4.563 3.383 5.150 0.0574 -0.2451 -0.2282 28827TIP3 H143055 4.650 3.407 5.182 -0.5964 0.0665 1.4569 28827TIP3 H243056 4.541 3.304 5.201 -1.3488 0.7180 0.7238 28828TIP3 OH243057 1.545 1.476 1.279 0.0666 0.0575 0.1712 28828TIP3 H143058 1.474 1.512 1.333 1.3137 0.7760 1.4006 28828TIP3 H243059 1.581 1.551 1.232 0.1047 -0.2812 -0.3505 28829TIP3 OH243060 2.191 7.106 13.213 -0.3920 -0.1196 0.1183 28829TIP3 H143061 2.258 7.087 13.279 -0.5078 -0.3498 0.1717 28829TIP3 H243062 2.113 7.063 13.247 -1.0205 1.5586 0.9159 28830TIP3 OH243063 9.237 3.833 0.834 -0.0000 -0.3538 0.4936 28830TIP3 H143064 9.215 3.782 0.912 0.6969 -1.9876 -0.3258 28830TIP3 H243065 9.281 3.770 0.776 -0.1997 0.9007 -1.0778 28831TIP3 OH243066 10.639 9.947 9.823 -0.5362 -0.7013 0.1971 28831TIP3 H143067 10.557 9.988 9.795 0.7545 1.1660 -1.1027 28831TIP3 H243068 10.641 9.960 9.918 -1.4090 -0.1179 0.1482 28832TIP3 OH243069 5.979 4.345 4.841 -0.0361 0.0473 -0.4969 28832TIP3 H143070 5.935 4.281 4.897 0.8414 -0.6535 -0.5796 28832TIP3 H243071 6.013 4.411 4.902 -0.0460 -0.1187 -0.3103 28833TIP3 OH243072 3.863 3.805 3.493 0.1533 0.5692 0.0024 28833TIP3 H143073 3.773 3.778 3.476 0.6069 -0.3466 -1.1162 28833TIP3 H243074 3.868 3.813 3.588 -0.8986 -0.1541 0.1452 28834TIP3 OH243075 1.361 7.376 0.716 0.4778 -0.0224 0.1769 28834TIP3 H143076 1.325 7.341 0.635 -2.0043 -0.4516 1.3653 28834TIP3 H243077 1.330 7.467 0.718 1.0835 0.1838 0.3474 28835TIP3 OH243078 7.452 5.383 2.089 0.0641 0.3722 -0.2693 28835TIP3 H143079 7.504 5.463 2.078 -0.3737 0.6890 -0.0748 28835TIP3 H243080 7.464 5.335 2.007 2.3842 -0.6092 0.5578 28836TIP3 OH243081 8.057 4.547 0.923 -0.9610 -0.0885 0.1536 28836TIP3 H143082 8.032 4.468 0.874 0.2665 -1.1311 1.1350 28836TIP3 H243083 8.122 4.517 0.986 0.1015 1.8465 0.0716 28837TIP3 OH243084 6.347 2.119 0.320 0.1368 -0.2656 0.1250 28837TIP3 H143085 6.304 2.034 0.322 -0.4183 -0.0026 -0.2546 28837TIP3 H243086 6.338 2.148 0.229 2.1476 -0.7118 -0.2731 28838TIP3 OH243087 10.121 3.195 2.247 -0.5148 0.4466 -0.1915 28838TIP3 H143088 10.050 3.192 2.312 -0.7431 2.0026 -0.3129 28838TIP3 H243089 10.118 3.110 2.204 -2.5048 0.5467 -0.3716 28839TIP3 OH243090 3.343 5.240 4.337 0.2014 -0.4216 0.2859 28839TIP3 H143091 3.317 5.256 4.247 -0.1288 0.3738 0.5067 28839TIP3 H243092 3.432 5.205 4.332 -0.8828 -3.3975 -0.5181 28840TIP3 OH243093 6.519 2.044 12.096 0.2202 -0.5230 -0.3945 28840TIP3 H143094 6.544 2.118 12.151 -0.3120 -0.8801 0.3610 28840TIP3 H243095 6.551 2.066 12.009 1.5708 -0.1902 0.1686 28841TIP3 OH243096 6.917 5.840 0.257 0.4817 -0.3201 0.4431 28841TIP3 H143097 6.905 5.909 0.322 0.7778 -1.2308 1.4792 28841TIP3 H243098 6.829 5.818 0.228 0.3267 -0.1171 0.7611 28842TIP3 OH243099 5.894 5.999 1.752 -0.0881 -0.3399 -0.0561 28842TIP3 H143100 5.957 6.068 1.772 1.9313 -1.4910 -1.9827 28842TIP3 H243101 5.860 6.023 1.666 -1.6178 -0.2401 0.5557 28843TIP3 OH243102 4.783 3.833 2.627 -0.1892 -0.4411 0.2122 28843TIP3 H143103 4.703 3.824 2.679 -0.3660 -1.8891 -0.2692 28843TIP3 H243104 4.853 3.799 2.683 0.1761 1.1510 0.7684 28844TIP3 OH243105 9.942 3.664 12.734 0.0089 -0.1964 0.4307 28844TIP3 H143106 9.855 3.694 12.704 -0.4231 -1.8156 -0.0610 28844TIP3 H243107 9.925 3.578 12.772 1.0993 0.3998 2.3479 28845TIP3 OH243108 4.402 0.043 9.411 0.1557 -0.4210 -0.0616 28845TIP3 H143109 4.420 -0.043 9.449 0.4441 -0.9867 -1.4255 28845TIP3 H243110 4.347 0.025 9.335 0.7734 0.5269 -0.7603 28846TIP3 OH243111 2.794 6.402 1.524 0.7903 0.1222 0.3887 28846TIP3 H143112 2.788 6.333 1.590 0.8321 0.0529 0.3204 28846TIP3 H243113 2.708 6.445 1.527 0.5206 -0.3717 -0.0415 28847TIP3 OH243114 6.367 3.796 12.205 0.1250 0.4100 0.2269 28847TIP3 H143115 6.274 3.815 12.213 0.4238 2.3721 -0.5766 28847TIP3 H243116 6.378 3.768 12.114 0.2883 -0.1122 0.4015 28848TIP3 OH243117 3.245 8.830 2.656 0.0054 0.3076 -0.1944 28848TIP3 H143118 3.180 8.811 2.587 0.1165 -0.8754 0.0053 28848TIP3 H243119 3.325 8.789 2.625 -0.2129 -1.2073 1.1243 28849TIP3 OH243120 9.149 1.754 1.119 -0.6384 0.2280 -0.5828 28849TIP3 H143121 9.119 1.710 1.198 -0.4987 1.2491 0.0602 28849TIP3 H243122 9.243 1.767 1.132 -0.9336 2.1532 0.0110 28850TIP3 OH243123 3.748 5.255 5.408 -0.0862 0.5970 -0.6554 28850TIP3 H143124 3.692 5.205 5.348 0.1075 -0.8506 0.3034 28850TIP3 H243125 3.751 5.343 5.371 -1.6100 0.2686 -1.6444 28851TIP3 OH243126 6.511 8.471 1.237 0.1621 -0.2732 -0.2843 28851TIP3 H143127 6.418 8.472 1.214 0.3148 0.9293 -0.9465 28851TIP3 H243128 6.557 8.468 1.152 0.7484 -1.8275 0.0482 28852TIP3 OH243129 2.517 8.735 11.612 -0.2237 -0.5164 0.0101 28852TIP3 H143130 2.519 8.768 11.522 -1.7170 -1.0241 -0.2393 28852TIP3 H243131 2.425 8.739 11.637 0.4037 1.8888 2.4017 28853TIP3 OH243132 4.263 6.854 1.101 0.3930 0.0880 0.2331 28853TIP3 H143133 4.244 6.785 1.164 -0.0874 1.0197 1.1220 28853TIP3 H243134 4.200 6.839 1.030 1.8906 -1.8612 -0.8000 28854TIP3 OH243135 4.695 5.055 4.387 0.0689 -0.1756 0.5381 28854TIP3 H143136 4.765 4.995 4.360 0.2781 0.2258 0.1740 28854TIP3 H243137 4.650 5.078 4.306 -0.7525 -0.7492 0.8191 28855TIP3 OH243138 9.658 10.148 3.559 0.4868 0.3887 -0.1079 28855TIP3 H143139 9.630 10.190 3.478 1.7828 0.7965 -0.3765 28855TIP3 H243140 9.703 10.218 3.607 -0.9820 0.3698 1.3545 28856TIP3 OH243141 4.680 4.165 1.975 0.4560 -0.3591 -0.3295 28856TIP3 H143142 4.710 4.167 1.884 2.0546 -0.0675 0.1648 28856TIP3 H243143 4.759 4.184 2.026 -0.5759 0.2580 1.0842 28857TIP3 OH243144 10.854 4.139 9.419 0.1601 0.1131 -0.0827 28857TIP3 H143145 10.791 4.195 9.464 0.7192 -0.0336 0.9276 28857TIP3 H243146 10.854 4.058 9.470 -0.8659 -0.9637 -1.6931 28858TIP3 OH243147 6.140 5.647 4.716 -0.7791 -0.1648 0.0658 28858TIP3 H143148 6.221 5.689 4.747 -1.3245 1.1971 -0.2788 28858TIP3 H243149 6.130 5.679 4.626 -1.1363 -1.1947 -0.2695 28859TIP3 OH243150 9.351 0.686 3.746 0.5375 0.8301 -0.1823 28859TIP3 H143151 9.285 0.752 3.765 0.7906 0.9111 0.4329 28859TIP3 H243152 9.314 0.604 3.780 -0.0989 0.5045 -1.5993 28860TIP3 OH243153 1.511 3.760 0.834 -0.3061 0.5679 -0.3541 28860TIP3 H143154 1.603 3.774 0.856 -0.6933 1.6449 0.6220 28860TIP3 H243155 1.483 3.690 0.893 0.1035 -0.4019 -1.2750 28861TIP3 OH243156 10.365 2.805 3.259 0.3381 -0.0141 0.2078 28861TIP3 H143157 10.458 2.821 3.248 0.4120 -1.0971 -0.9999 28861TIP3 H243158 10.329 2.814 3.170 -0.3697 -1.5463 0.3151 28862TIP3 OH243159 9.571 5.737 2.113 0.5259 0.0088 -0.5124 28862TIP3 H143160 9.487 5.748 2.068 0.2290 2.1535 0.4614 28862TIP3 H243161 9.596 5.646 2.095 -2.3815 -0.9657 -0.1573 28863TIP3 OH243162 4.592 5.076 12.844 0.6267 0.0241 0.0628 28863TIP3 H143163 4.562 5.121 12.765 0.5475 0.3180 0.2577 28863TIP3 H243164 4.526 5.097 12.910 0.5638 -0.4209 0.1445 28864TIP3 OH243165 7.157 2.882 9.199 0.2616 0.4433 -0.0026 28864TIP3 H143166 7.091 2.814 9.187 0.0556 0.0792 2.6910 28864TIP3 H243167 7.143 2.941 9.124 -4.8260 1.7292 1.5510 28865TIP3 OH243168 2.118 5.460 3.178 -0.4351 -0.0070 -0.0283 28865TIP3 H143169 2.193 5.493 3.227 1.1351 -1.6107 -1.2006 28865TIP3 H243170 2.051 5.444 3.244 0.6281 0.4687 1.2068 28866TIP3 OH243171 6.401 10.017 0.348 0.3681 -0.2961 0.0184 28866TIP3 H143172 6.362 9.935 0.379 0.3370 -0.2295 0.1550 28866TIP3 H243173 6.442 10.055 0.425 -0.3235 0.2209 0.1405 28867TIP3 OH243174 2.467 3.525 12.415 0.9182 -0.1707 -0.2084 28867TIP3 H143175 2.446 3.475 12.494 0.6909 0.5256 0.1868 28867TIP3 H243176 2.447 3.616 12.439 1.4488 0.1246 -0.8609 28868TIP3 OH243177 8.523 2.592 2.181 -0.1701 -0.2765 -0.5420 28868TIP3 H143178 8.548 2.676 2.145 0.3047 -1.1293 -2.2993 28868TIP3 H243179 8.604 2.541 2.184 -0.7356 -1.2592 -1.2263 28869TIP3 OH243180 10.159 2.876 0.566 -0.2663 0.2303 0.0872 28869TIP3 H143181 10.205 2.941 0.512 -2.4847 -0.0190 -2.3541 28869TIP3 H243182 10.107 2.928 0.627 2.4639 0.5200 2.3331 28870TIP3 OH243183 4.113 7.612 9.358 -0.1721 0.2860 0.1031 28870TIP3 H143184 4.199 7.613 9.400 0.4605 -0.8652 -1.1146 28870TIP3 H243185 4.066 7.540 9.401 0.5651 -1.0593 -1.2637 28871TIP3 OH243186 5.978 3.255 1.104 0.1648 -0.7426 -0.3307 28871TIP3 H143187 5.932 3.184 1.060 0.3442 -1.9618 1.3238 28871TIP3 H243188 5.928 3.270 1.184 -0.1390 1.3776 -0.8560 28872TIP3 OH243189 8.288 4.477 4.008 0.0625 -0.3696 0.0376 28872TIP3 H143190 8.284 4.572 4.004 1.2600 -0.3255 -0.7466 28872TIP3 H243191 8.205 4.448 3.970 -1.8056 0.3087 3.1830 28873TIP3 OH243192 5.460 9.752 5.009 0.6200 0.0765 0.7122 28873TIP3 H143193 5.370 9.777 5.032 0.2077 -1.2363 0.6003 28873TIP3 H243194 5.495 9.829 4.964 -0.0437 1.0378 1.7912 28874TIP3 OH243195 3.306 7.003 11.796 1.0540 -0.1238 -0.2787 28874TIP3 H143196 3.372 6.974 11.859 -0.3909 1.0644 1.9222 28874TIP3 H243197 3.226 6.960 11.823 0.1790 1.1801 -0.6789 28875TIP3 OH243198 0.880 6.243 10.441 0.5422 -0.5021 0.0401 28875TIP3 H143199 0.793 6.214 10.413 -0.1387 0.4106 1.1031 28875TIP3 H243200 0.877 6.338 10.434 1.0566 -0.3842 1.1596 28876TIP3 OH243201 4.451 7.293 12.839 0.6278 0.0361 -0.1334 28876TIP3 H143202 4.537 7.260 12.815 0.3307 -1.5363 0.7894 28876TIP3 H243203 4.390 7.234 12.794 0.0484 0.2035 0.4217 28877TIP3 OH243204 3.473 2.490 2.731 0.3949 -0.1095 0.0951 28877TIP3 H143205 3.544 2.544 2.766 0.3890 0.5383 -0.8296 28877TIP3 H243206 3.394 2.543 2.745 -0.1803 -1.4879 2.5429 28878TIP3 OH243207 2.879 9.335 4.126 -0.0679 0.0855 -0.2198 28878TIP3 H143208 2.891 9.268 4.193 1.1668 0.6323 0.1407 28878TIP3 H243209 2.785 9.355 4.128 -0.6688 -2.3446 -1.0779 28879TIP3 OH243210 7.894 1.040 1.048 -0.8909 0.3961 0.8611 28879TIP3 H143211 7.821 1.068 0.993 0.5549 0.9149 -0.9164 28879TIP3 H243212 7.924 1.121 1.090 1.4410 1.2074 -1.9989 28880TIP3 OH243213 4.782 10.603 10.513 0.4227 -0.0499 0.2795 28880TIP3 H143214 4.782 10.546 10.436 -0.5481 -1.9275 1.6013 28880TIP3 H243215 4.734 10.681 10.485 0.4948 -0.4769 -1.1314 28881TIP3 OH243216 1.504 4.185 13.427 0.6531 -0.2644 -0.1397 28881TIP3 H143217 1.476 4.119 13.491 -0.7498 0.3368 -0.0791 28881TIP3 H243218 1.524 4.134 13.348 -0.0403 -0.8080 0.0200 28882TIP3 OH243219 7.861 7.256 3.012 0.2396 0.3998 0.0232 28882TIP3 H143220 7.943 7.209 2.997 1.2701 1.5991 1.5720 28882TIP3 H243221 7.813 7.200 3.073 -0.0589 -0.2232 -0.7559 28883TIP3 OH243222 4.486 0.217 0.989 0.1966 0.3350 0.4433 28883TIP3 H143223 4.483 0.154 1.061 -1.1481 -1.5482 -1.1683 28883TIP3 H243224 4.457 0.300 1.028 0.9052 -0.2625 2.3564 28884TIP3 OH243225 3.358 0.824 4.216 0.1360 0.2388 -0.0079 28884TIP3 H143226 3.292 0.780 4.270 -0.9269 0.8518 -0.7727 28884TIP3 H243227 3.417 0.865 4.280 -0.5252 0.1263 0.6950 28885TIP3 OH243228 7.073 7.627 3.333 -0.3501 0.0620 0.9241 28885TIP3 H143229 7.143 7.665 3.386 0.4330 -1.5528 1.1199 28885TIP3 H243230 7.077 7.533 3.352 -2.0789 -0.1701 0.3437 28886TIP3 OH243231 6.134 6.580 12.302 -0.2223 -0.2440 -0.0256 28886TIP3 H143232 6.133 6.653 12.239 2.4933 -0.6649 -0.6896 28886TIP3 H243233 6.191 6.515 12.261 -1.6783 -2.3013 1.0746 28887TIP3 OH243234 5.400 6.154 1.150 -0.3878 0.1636 -0.0251 28887TIP3 H143235 5.471 6.143 1.087 0.4018 2.0866 0.4516 28887TIP3 H243236 5.443 6.171 1.233 -1.4030 0.4425 0.4648 28888TIP3 OH243237 9.145 7.128 4.335 0.2392 -0.1056 -0.1498 28888TIP3 H143238 9.233 7.152 4.306 -0.0292 0.0903 -0.8315 28888TIP3 H243239 9.092 7.205 4.316 -0.0613 -0.1884 0.3484 28889TIP3 OH243240 0.658 4.090 3.431 0.0503 0.5671 -0.2639 28889TIP3 H143241 0.655 4.089 3.526 -1.5533 1.1484 -0.2613 28889TIP3 H243242 0.746 4.061 3.408 1.0782 2.2026 1.4270 28890TIP3 OH243243 2.523 9.693 2.530 0.0808 -0.2593 0.3542 28890TIP3 H143244 2.578 9.762 2.566 -0.3409 0.4806 -0.3624 28890TIP3 H243245 2.449 9.740 2.490 -0.3085 -1.1352 0.0072 28891TIP3 OH243246 7.619 9.448 2.810 -0.0188 0.2756 0.0840 28891TIP3 H143247 7.619 9.402 2.727 2.0277 -0.9520 0.6875 28891TIP3 H243248 7.631 9.540 2.787 0.0710 0.0050 -0.9860 28892TIP3 OH243249 0.637 9.326 13.256 0.1509 1.0048 -0.1809 28892TIP3 H143250 0.589 9.344 13.337 -0.3217 -1.9740 0.3372 28892TIP3 H243251 0.724 9.299 13.287 0.1838 0.5131 -0.6898 28893TIP3 OH243252 5.065 2.937 3.481 0.7176 0.2128 0.0482 28893TIP3 H143253 5.027 2.872 3.541 -0.6505 1.5663 0.7246 28893TIP3 H243254 5.124 2.988 3.536 -0.7642 1.6485 0.3771 28894TIP3 OH243255 0.618 11.012 10.631 0.3426 -0.1792 0.8021 28894TIP3 H143256 0.657 10.929 10.605 0.9291 0.2863 0.1569 28894TIP3 H243257 0.586 10.997 10.720 -1.2198 -1.6673 0.0591 28895TIP3 OH243258 3.475 4.437 11.095 0.4344 -0.0337 -0.2399 28895TIP3 H143259 3.511 4.384 11.166 -1.1435 1.2206 1.5960 28895TIP3 H243260 3.431 4.374 11.038 1.6340 -1.0565 -0.0878 28896TIP3 OH243261 8.855 3.811 13.352 0.6044 0.3142 -0.1807 28896TIP3 H143262 8.920 3.744 13.372 1.2063 0.9622 0.0712 28896TIP3 H243263 8.903 3.878 13.302 0.5358 1.5490 1.3289 28897TIP3 OH243264 5.524 11.507 1.503 0.5950 -0.0197 -0.3525 28897TIP3 H143265 5.481 11.562 1.437 2.1458 0.0035 -1.3879 28897TIP3 H243266 5.520 11.419 1.467 -0.2846 -0.3385 0.4723 28898TIP3 OH243267 0.340 3.959 3.158 0.6746 0.6344 0.5215 28898TIP3 H143268 0.376 3.925 3.240 -1.1342 -0.8574 0.7545 28898TIP3 H243269 0.335 4.054 3.172 0.0004 0.3676 2.3381 28899TIP3 OH243270 9.979 0.359 1.020 0.0014 0.5444 -0.3154 28899TIP3 H143271 10.074 0.355 1.030 -0.0696 -1.0379 0.0318 28899TIP3 H243272 9.963 0.444 0.980 1.4214 1.5097 1.0157 28900TIP3 OH243273 5.004 2.478 0.945 -0.5473 -0.3123 -0.2169 28900TIP3 H143274 5.034 2.519 1.026 -3.3361 -1.5506 1.6110 28900TIP3 H243275 4.915 2.510 0.934 -0.9752 -1.8410 -1.5956 28901TIP3 OH243276 7.365 10.029 0.890 -0.4366 -0.2517 0.6721 28901TIP3 H143277 7.399 10.109 0.849 -0.0084 -0.6863 0.1698 28901TIP3 H243278 7.345 10.055 0.980 -2.4325 1.0277 -0.0755 28902TIP3 OH243279 7.916 3.265 2.638 -0.4282 -0.2415 0.0555 28902TIP3 H143280 7.849 3.228 2.696 -1.7334 -0.6630 -1.6478 28902TIP3 H243281 7.908 3.216 2.557 -0.0979 1.7040 -1.2202 28903TIP3 OH243282 6.721 6.738 9.771 0.1937 0.2856 1.1252 28903TIP3 H143283 6.735 6.828 9.741 0.4229 -0.0177 0.2954 28903TIP3 H243284 6.741 6.684 9.694 1.0810 -0.5333 1.9067 28904TIP3 OH243285 2.074 7.940 9.530 0.5331 -0.0680 0.1817 28904TIP3 H143286 2.155 7.928 9.579 1.1494 -1.0257 -1.0356 28904TIP3 H243287 2.071 7.866 9.469 -1.1872 0.0154 0.1087 28905TIP3 OH243288 2.720 7.886 1.026 -0.5167 -0.1968 0.1989 28905TIP3 H143289 2.682 7.805 0.993 0.5168 -0.0221 -1.5708 28905TIP3 H243290 2.769 7.860 1.103 -0.4741 -1.2032 -0.1523 28906TIP3 OH243291 3.852 4.771 12.156 0.4038 0.7475 0.2760 28906TIP3 H143292 3.847 4.706 12.085 -0.2963 -0.1558 1.1236 28906TIP3 H243293 3.761 4.780 12.186 0.9337 -0.5666 2.5132 28907TIP3 OH243294 8.679 4.486 0.179 0.0280 0.1724 -0.7249 28907TIP3 H143295 8.680 4.463 0.086 -1.1162 -0.3904 -0.6084 28907TIP3 H243296 8.758 4.444 0.214 1.4906 1.8714 -1.7434 28908TIP3 OH243297 5.713 2.163 13.098 -0.1731 0.4882 0.3212 28908TIP3 H143298 5.780 2.194 13.038 -1.3402 0.9892 -0.7652 28908TIP3 H243299 5.630 2.188 13.057 -1.0165 0.7420 2.0894 28909TIP3 OH243300 1.187 4.306 3.401 0.5146 0.6052 0.3768 28909TIP3 H143301 1.237 4.348 3.471 1.1623 0.2939 0.1119 28909TIP3 H243302 1.097 4.335 3.415 0.8757 1.7536 0.4300 28910TIP3 OH243303 3.482 3.846 2.010 0.3599 0.2530 0.0862 28910TIP3 H143304 3.538 3.780 1.967 -0.0603 1.0857 -1.8396 28910TIP3 H243305 3.393 3.820 1.986 0.2126 1.7641 -1.1156 28911TIP3 OH243306 5.748 4.776 0.805 -0.2649 0.0440 -0.4018 28911TIP3 H143307 5.746 4.839 0.732 1.1921 -0.7161 -1.1469 28911TIP3 H243308 5.802 4.704 0.772 0.7939 -0.1294 1.5911 28912TIP3 OH243309 1.636 4.645 0.723 -0.0022 0.2696 0.8125 28912TIP3 H143310 1.720 4.657 0.768 0.7531 -2.4192 0.3209 28912TIP3 H243311 1.578 4.608 0.790 -0.7422 1.8290 1.0676 28913TIP3 OH243312 4.422 6.261 3.750 -0.4988 0.2376 0.3718 28913TIP3 H143313 4.480 6.323 3.794 0.4633 -0.0760 -0.3997 28913TIP3 H243314 4.391 6.308 3.672 0.7671 -0.4379 -0.5761 28914TIP3 OH243315 4.399 0.597 9.472 -0.0941 -0.2352 0.2871 28914TIP3 H143316 4.316 0.643 9.485 -0.7485 -1.5048 0.8066 28914TIP3 H243317 4.373 0.512 9.436 1.1005 -0.0805 -1.0631 28915TIP3 OH243318 3.137 4.177 1.807 -0.1493 -0.1223 0.1546 28915TIP3 H143319 3.157 4.131 1.889 2.0229 -0.1472 -0.3240 28915TIP3 H243320 3.173 4.120 1.738 0.3641 1.0910 -0.6138 28916TIP3 OH243321 4.219 6.631 1.679 0.0683 -0.5596 -0.2286 28916TIP3 H143322 4.220 6.556 1.619 2.2580 -1.5033 0.8388 28916TIP3 H243323 4.170 6.599 1.755 0.1553 -0.5551 -0.1710 28917TIP3 OH243324 4.470 10.409 0.382 -0.4094 -0.1225 -0.1521 28917TIP3 H143325 4.409 10.468 0.339 -0.3425 0.1099 0.0693 28917TIP3 H243326 4.422 10.328 0.393 -0.9649 0.3196 0.7838 28918TIP3 OH243327 8.893 5.752 10.478 -0.4121 -0.1482 0.2048 28918TIP3 H143328 8.890 5.658 10.494 -3.0406 0.1214 1.8774 28918TIP3 H243329 8.813 5.771 10.429 1.3158 0.9281 -2.3977 28919TIP3 OH243330 7.896 7.598 0.259 -0.7226 0.6460 -0.3159 28919TIP3 H143331 7.807 7.631 0.248 -0.6205 0.7341 -0.8968 28919TIP3 H243332 7.935 7.604 0.172 -0.4228 -0.2110 -0.2511 28920TIP3 OH243333 3.894 0.551 4.979 -0.1943 -0.2402 0.2190 28920TIP3 H143334 3.820 0.495 5.002 -0.0803 -0.4889 -0.0049 28920TIP3 H243335 3.861 0.640 4.985 -0.2437 -0.3094 1.0608 28921TIP3 OH243336 0.295 2.904 0.093 -0.0385 -0.4271 0.3108 28921TIP3 H143337 0.388 2.883 0.087 -0.0962 -0.4557 -0.5404 28921TIP3 H243338 0.266 2.913 0.003 -0.1915 2.6721 0.5771 28922TIP3 OH243339 7.380 6.690 8.711 1.1646 -0.8943 -0.4159 28922TIP3 H143340 7.470 6.659 8.718 0.7716 -2.0871 -0.3938 28922TIP3 H243341 7.331 6.635 8.773 0.5999 0.4693 0.3816 28923TIP3 OH243342 7.202 8.035 13.001 -0.5213 -0.0622 0.3811 28923TIP3 H143343 7.192 7.957 13.056 -1.6801 -1.1598 -1.2940 28923TIP3 H243344 7.113 8.060 12.978 -0.1416 1.4339 0.3913 28924TIP3 OH243345 1.200 5.995 1.008 -1.0165 -0.1175 -0.1124 28924TIP3 H143346 1.113 5.994 1.048 -0.6567 0.3846 0.7020 28924TIP3 H243347 1.259 5.973 1.080 -0.3472 0.9151 -0.3334 28925TIP3 OH243348 5.163 1.421 11.337 -0.5822 -0.0347 0.2276 28925TIP3 H143349 5.073 1.388 11.340 -1.4842 2.1729 -0.2304 28925TIP3 H243350 5.176 1.444 11.245 -0.3080 1.4878 0.6147 28926TIP3 OH243351 3.222 0.026 2.723 -0.2101 -0.1617 0.3294 28926TIP3 H143352 3.285 0.084 2.764 0.4528 -1.9004 1.9443 28926TIP3 H243353 3.257 0.009 2.636 1.8384 -1.4150 1.3252 28927TIP3 OH243354 2.955 4.918 4.008 -0.6577 -0.0147 -0.2820 28927TIP3 H143355 3.010 4.995 3.989 0.7619 -0.4522 1.6561 28927TIP3 H243356 2.874 4.934 3.960 -0.9056 3.3108 0.9694 28928TIP3 OH243357 5.415 5.295 3.871 -0.1462 0.2411 0.3564 28928TIP3 H143358 5.359 5.241 3.926 -0.0386 0.6446 0.8664 28928TIP3 H243359 5.423 5.245 3.789 -1.8191 0.4767 0.0031 28929TIP3 OH243360 10.505 1.787 11.917 0.1704 -0.0875 0.2604 28929TIP3 H143361 10.518 1.693 11.914 0.6087 -0.0468 0.7215 28929TIP3 H243362 10.588 1.824 11.885 0.8227 0.1616 2.1198 28930TIP3 OH243363 11.579 5.291 3.413 0.0387 -0.2982 0.5390 28930TIP3 H143364 11.611 5.287 3.503 0.5857 -1.5564 0.3154 28930TIP3 H243365 11.491 5.327 3.420 0.7111 1.2838 1.3838 28931TIP3 OH243366 2.498 4.641 4.968 0.0441 0.7089 0.1291 28931TIP3 H143367 2.543 4.713 5.013 -0.9827 0.7984 1.0617 28931TIP3 H243368 2.438 4.685 4.907 -0.2467 0.6318 0.3596 28932TIP3 OH243369 9.259 3.491 10.592 0.3252 0.4756 0.2508 28932TIP3 H143370 9.333 3.436 10.565 0.9632 1.3718 0.1405 28932TIP3 H243371 9.292 3.540 10.667 -0.4996 0.1483 0.8412 28933TIP3 OH243372 10.927 6.415 3.689 0.0864 -0.8754 -0.4674 28933TIP3 H143373 10.837 6.383 3.698 -0.2405 0.5233 1.8215 28933TIP3 H243374 10.955 6.435 3.778 2.0662 0.3468 -1.3001 28934TIP3 OH243375 1.063 7.060 4.326 -0.0071 0.1885 -0.1109 28934TIP3 H143376 1.118 7.047 4.403 0.1812 2.1935 0.1518 28934TIP3 H243377 1.009 7.136 4.348 -2.8617 -1.6227 -0.3917 28935TIP3 OH243378 4.672 7.989 3.590 0.0844 0.1775 0.1124 28935TIP3 H143379 4.752 7.937 3.604 1.2822 1.8048 -0.4532 28935TIP3 H243380 4.679 8.061 3.652 -2.2851 -1.0146 1.9287 28936TIP3 OH243381 1.916 2.679 13.077 -0.1070 0.2055 0.2213 28936TIP3 H143382 1.975 2.632 13.020 -0.5584 1.1580 -1.0875 28936TIP3 H243383 1.933 2.772 13.058 -1.0204 0.5172 0.8418 28937TIP3 OH243384 5.653 10.646 13.370 -0.4246 -0.5264 0.4962 28937TIP3 H143385 5.635 10.739 13.353 -0.1489 -0.4098 0.8415 28937TIP3 H243386 5.718 10.646 13.440 1.7132 -0.9251 -1.4012 28938TIP3 OH243387 7.460 11.506 2.467 -0.2909 0.3539 0.6472 28938TIP3 H143388 7.375 11.519 2.427 0.2283 1.7604 -0.0883 28938TIP3 H243389 7.479 11.589 2.511 1.5798 0.8925 -0.9855 28939TIP3 OH243390 3.213 0.947 0.747 0.1699 0.0214 -0.2925 28939TIP3 H143391 3.235 0.921 0.836 -1.1985 -0.3802 -0.0448 28939TIP3 H243392 3.145 1.014 0.757 1.1166 1.1381 -1.0163 28940TIP3 OH243393 5.436 6.544 3.217 0.5755 0.4984 0.3829 28940TIP3 H143394 5.372 6.509 3.279 -0.7912 0.1844 -1.1492 28940TIP3 H243395 5.490 6.603 3.270 -0.0222 -0.3616 2.0282 28941TIP3 OH243396 4.957 2.777 0.318 0.0758 0.1738 0.5603 28941TIP3 H143397 4.993 2.761 0.406 1.2791 3.7291 0.8946 28941TIP3 H243398 5.033 2.798 0.264 -0.8522 0.4002 -0.7064 28942TIP3 OH243399 7.179 5.401 3.103 0.4384 0.3792 -0.0993 28942TIP3 H143400 7.152 5.335 3.039 1.7967 -0.0396 -0.2782 28942TIP3 H243401 7.102 5.413 3.159 -0.1497 -0.6431 -0.6485 28943TIP3 OH243402 0.977 10.250 13.021 -0.4201 -0.6202 -0.3816 28943TIP3 H143403 0.917 10.252 12.947 -0.8219 -0.9650 -0.0697 28943TIP3 H243404 0.921 10.237 13.098 -0.1204 0.8642 0.1222 28944TIP3 OH243405 6.137 8.376 10.208 0.3695 0.1226 -0.2371 28944TIP3 H143406 6.114 8.308 10.144 0.1614 0.5011 -0.5706 28944TIP3 H243407 6.227 8.400 10.187 1.1428 -1.4023 1.1071 28945TIP3 OH243408 6.728 4.060 10.239 -0.3503 -0.7271 0.0842 28945TIP3 H143409 6.723 4.154 10.251 -0.2885 -0.6527 -0.4839 28945TIP3 H243410 6.647 4.037 10.193 0.6909 -0.6162 -1.9154 28946TIP3 OH243411 7.617 6.460 2.109 -0.1011 0.6835 -0.3833 28946TIP3 H143412 7.585 6.411 2.185 2.7225 1.0455 1.1886 28946TIP3 H243413 7.542 6.513 2.082 -1.0784 1.0041 2.5540 28947TIP3 OH243414 11.192 10.913 0.590 -0.0714 0.0607 0.2701 28947TIP3 H143415 11.101 10.915 0.562 -1.3817 -2.8665 3.5193 28947TIP3 H243416 11.195 10.968 0.669 0.6749 -0.7079 0.8040 28948TIP3 OH243417 6.590 4.101 12.319 -0.1479 0.0257 0.1781 28948TIP3 H143418 6.568 4.168 12.383 0.3254 0.3870 -0.0360 28948TIP3 H243419 6.506 4.077 12.279 -0.4040 0.0231 0.7028 28949TIP3 OH243420 7.362 10.653 1.317 0.0943 0.1050 0.2233 28949TIP3 H143421 7.285 10.702 1.343 0.1569 0.1723 0.2856 28949TIP3 H243422 7.436 10.705 1.350 0.1810 0.2632 -0.2108 28950TIP3 OH243423 2.604 11.476 11.643 0.2753 0.1631 -0.0580 28950TIP3 H143424 2.680 11.419 11.628 0.7941 0.7061 0.4411 28950TIP3 H243425 2.538 11.445 11.581 0.5386 -0.9868 0.2153 28951TIP3 OH243426 3.573 2.424 12.299 -0.2835 -0.0746 -0.6786 28951TIP3 H143427 3.584 2.397 12.390 1.3078 2.5409 0.0396 28951TIP3 H243428 3.594 2.346 12.247 3.5594 -0.5023 1.1659 28952TIP3 OH243429 4.370 2.969 1.534 0.1008 -0.4265 -0.5184 28952TIP3 H143430 4.382 2.960 1.440 -1.1237 -0.6473 -0.6736 28952TIP3 H243431 4.431 2.907 1.573 -1.7250 -2.8960 -1.2897 28953TIP3 OH243432 4.992 9.638 2.412 -0.8428 -0.5084 0.0621 28953TIP3 H143433 5.039 9.585 2.477 0.8109 0.5336 -0.2418 28953TIP3 H243434 5.000 9.589 2.331 -2.5242 -1.5857 0.4809 28954TIP3 OH243435 8.588 5.599 11.534 0.7410 0.4513 0.3593 28954TIP3 H143436 8.669 5.552 11.550 1.3189 0.9975 -0.7953 28954TIP3 H243437 8.528 5.569 11.602 1.3831 -1.2108 0.2326 28955TIP3 OH243438 4.514 11.417 10.816 -0.6141 0.3080 -0.5240 28955TIP3 H143439 4.503 11.330 10.778 -1.4150 -0.3824 1.1668 28955TIP3 H243440 4.442 11.425 10.879 0.7025 1.3109 0.9398 28956TIP3 OH243441 10.775 9.241 1.504 0.5310 0.4553 0.2453 28956TIP3 H143442 10.786 9.336 1.508 -0.2889 0.5136 1.3700 28956TIP3 H243443 10.765 9.222 1.411 -1.2250 1.7048 0.1392 28957TIP3 OH243444 6.802 4.624 4.869 0.2710 0.4033 -0.1054 28957TIP3 H143445 6.749 4.696 4.901 -0.5922 0.8205 -2.2798 28957TIP3 H243446 6.743 4.548 4.870 -0.0801 0.6291 -1.4986 28958TIP3 OH243447 6.296 1.472 1.350 -0.3909 -0.2091 0.2038 28958TIP3 H143448 6.234 1.403 1.370 -1.0135 -0.1030 -1.2484 28958TIP3 H243449 6.276 1.498 1.260 1.7409 -0.1786 -0.3370 28959TIP3 OH243450 11.290 4.924 3.392 -0.3221 0.5186 -0.0258 28959TIP3 H143451 11.302 5.008 3.348 -0.0372 0.4288 -0.1211 28959TIP3 H243452 11.197 4.923 3.416 -0.2191 1.0697 0.4176 28960TIP3 OH243453 9.300 0.867 1.672 -0.4447 0.4011 0.3695 28960TIP3 H143454 9.209 0.876 1.700 -1.1278 -1.2094 -1.1555 28960TIP3 H243455 9.349 0.859 1.754 -2.0097 -1.2611 1.2245 28961TIP3 OH243456 9.477 5.934 2.463 -0.6914 0.4522 0.9589 28961TIP3 H143457 9.387 5.954 2.489 -1.4664 -0.9294 -0.4802 28961TIP3 H243458 9.526 5.933 2.545 -2.2841 -0.2861 1.9603 28962TIP3 OH243459 9.012 8.076 0.408 0.0506 -0.3949 -0.2478 28962TIP3 H143460 9.063 8.151 0.438 -0.4506 -0.6375 1.3014 28962TIP3 H243461 9.076 8.005 0.399 0.1256 -0.4815 0.9000 28963TIP3 OH243462 6.519 7.201 1.019 0.2190 0.1787 -0.9254 28963TIP3 H143463 6.440 7.151 1.000 0.6223 -1.1368 0.6752 28963TIP3 H243464 6.488 7.283 1.057 -0.3949 0.5599 -2.1732 28964TIP3 OH243465 8.157 6.566 2.281 0.3123 -0.2185 0.0990 28964TIP3 H143466 8.218 6.591 2.212 0.3574 0.7379 0.4747 28964TIP3 H243467 8.120 6.483 2.252 -0.5979 0.7623 -1.6796 28965TIP3 OH243468 7.216 3.437 12.130 0.1512 -0.2950 -0.5756 28965TIP3 H143469 7.217 3.532 12.123 0.6736 -0.0879 1.4662 28965TIP3 H243470 7.301 3.415 12.170 -0.3009 -1.5307 -0.2349 28966TIP3 OH243471 7.717 4.093 4.104 -0.1000 0.1419 0.4491 28966TIP3 H143472 7.792 4.139 4.064 0.2643 0.3125 1.2981 28966TIP3 H243473 7.659 4.074 4.031 1.2598 -0.9363 -0.4011 28967TIP3 OH243474 1.799 0.498 4.130 0.2514 0.0898 -0.1349 28967TIP3 H143475 1.753 0.497 4.214 2.6147 -0.1411 1.2378 28967TIP3 H243476 1.738 0.541 4.070 -0.9413 1.6236 2.0346 28968TIP3 OH243477 3.517 1.667 2.612 0.0042 -0.1850 -0.2126 28968TIP3 H143478 3.422 1.672 2.623 -0.5337 -0.6915 -3.6617 28968TIP3 H243479 3.537 1.731 2.544 2.3440 0.6098 1.1192 28969TIP3 OH243480 4.062 4.614 4.169 -0.1034 -0.5396 -0.0676 28969TIP3 H143481 4.083 4.703 4.199 -2.2915 0.3585 -0.9743 28969TIP3 H243482 4.049 4.623 4.075 -1.7047 -1.4881 0.0153 28970TIP3 OH243483 5.813 10.752 2.245 0.5009 0.1296 -0.3263 28970TIP3 H143484 5.840 10.660 2.253 -1.6122 -0.4005 2.3838 28970TIP3 H243485 5.875 10.800 2.300 0.6992 0.0977 -0.5220 28971TIP3 OH243486 7.587 6.998 3.041 0.2730 0.0367 -0.2965 28971TIP3 H143487 7.579 6.966 2.951 -1.1390 -0.2248 -0.1042 28971TIP3 H243488 7.515 6.955 3.088 0.2841 1.0612 0.6937 28972TIP3 OH243489 7.244 6.306 10.767 0.0240 -0.4015 -0.5469 28972TIP3 H143490 7.259 6.342 10.679 1.9429 -1.5412 -0.7414 28972TIP3 H243491 7.326 6.321 10.814 -1.1684 0.7173 1.2948 28973TIP3 OH243492 10.932 6.423 0.161 -0.3378 0.1272 -0.4938 28973TIP3 H143493 10.973 6.435 0.075 1.0234 -2.7683 -0.3458 28973TIP3 H243494 10.838 6.424 0.142 -0.2042 2.6631 -1.4662 28974TIP3 OH243495 8.806 5.011 3.279 -0.5368 -0.0924 -0.4467 28974TIP3 H143496 8.724 5.001 3.231 -0.1800 0.6654 -1.2356 28974TIP3 H243497 8.860 5.068 3.224 0.4099 -0.3349 0.1995 28975TIP3 OH243498 3.804 6.265 13.083 0.3053 0.2714 -0.2780 28975TIP3 H143499 3.713 6.283 13.062 0.2617 0.1038 -0.2342 28975TIP3 H243500 3.845 6.351 13.090 -0.0122 0.3693 0.4167 28976TIP3 OH243501 5.200 4.102 10.825 0.1084 -0.6842 -0.3704 28976TIP3 H143502 5.254 4.050 10.766 0.1374 -1.1319 0.0528 28976TIP3 H243503 5.259 4.169 10.860 -0.1169 0.1579 -1.5345 28977TIP3 OH243504 11.044 4.772 3.698 0.1744 0.0639 -0.5955 28977TIP3 H143505 11.076 4.687 3.671 2.8764 0.3665 1.2611 28977TIP3 H243506 11.017 4.760 3.789 1.4523 1.3134 -0.0068 28978TIP3 OH243507 0.226 11.409 4.073 -0.2054 0.1116 -0.4188 28978TIP3 H143508 0.140 11.449 4.087 -2.1037 -3.2788 -1.2430 28978TIP3 H243509 0.237 11.349 4.148 1.8563 0.9944 0.0650 28979TIP3 OH243510 7.105 8.737 10.801 0.0176 -0.6179 0.2473 28979TIP3 H143511 7.102 8.810 10.738 0.8520 -0.9495 -0.1945 28979TIP3 H243512 7.079 8.776 10.884 -1.3282 -0.2064 -0.3273 28980TIP3 OH243513 7.197 11.544 2.758 -0.0908 0.1428 -0.1211 28980TIP3 H143514 7.114 11.500 2.773 0.4716 -0.1219 2.7123 28980TIP3 H243515 7.173 11.634 2.735 -1.1557 -0.5212 -1.7772 28981TIP3 OH243516 0.843 10.439 12.539 -0.1719 0.3247 0.1758 28981TIP3 H143517 0.832 10.519 12.590 -2.0688 -0.3650 0.9452 28981TIP3 H243518 0.767 10.386 12.562 0.7550 -1.4754 -0.7387 28982TIP3 OH243519 7.912 9.746 11.799 0.5585 0.3206 -0.3264 28982TIP3 H143520 7.821 9.753 11.770 0.8947 2.7550 -1.0835 28982TIP3 H243521 7.916 9.801 11.877 1.4263 0.4175 -0.4319 28983TIP3 OH243522 9.293 4.143 2.011 0.0959 0.0772 0.0086 28983TIP3 H143523 9.281 4.234 2.040 -1.9272 -0.1734 0.1010 28983TIP3 H243524 9.300 4.093 2.093 0.5191 0.0564 -0.0368 28984TIP3 OH243525 0.134 1.057 0.489 0.2801 -0.8222 0.1758 28984TIP3 H143526 0.181 1.133 0.522 0.3576 -0.6219 -0.3770 28984TIP3 H243527 0.203 0.999 0.455 0.0898 0.2304 -2.2303 28985TIP3 OH243528 5.866 0.803 11.122 -0.2151 0.4546 -0.3826 28985TIP3 H143529 5.945 0.856 11.134 0.0453 -0.1220 0.5262 28985TIP3 H243530 5.794 0.867 11.121 0.0026 0.7843 1.6492 28986TIP3 OH243531 9.266 6.176 3.323 -0.0810 -0.2637 -0.2066 28986TIP3 H143532 9.270 6.101 3.382 -3.9580 -0.7627 -0.2849 28986TIP3 H243533 9.238 6.139 3.239 -1.1217 1.1093 -0.5060 28987TIP3 OH243534 6.151 1.269 2.941 -1.1868 0.2833 0.1651 28987TIP3 H143535 6.088 1.253 3.012 -0.0448 1.2688 1.4624 28987TIP3 H243536 6.139 1.361 2.919 -0.2463 0.4675 0.3968 28988TIP3 OH243537 2.523 3.892 12.853 0.1464 0.2635 -0.2839 28988TIP3 H143538 2.472 3.957 12.902 -1.3890 -1.6288 0.7643 28988TIP3 H243539 2.589 3.861 12.916 2.9267 2.8326 -1.6872 28989TIP3 OH243540 10.267 6.795 10.999 0.2094 -0.5493 -0.4854 28989TIP3 H143541 10.247 6.868 11.058 0.3030 -0.7772 -0.1724 28989TIP3 H243542 10.280 6.720 11.057 0.0948 -0.8206 -0.8084 28990TIP3 OH243543 2.398 2.974 3.717 -0.7681 -0.8368 -0.2578 28990TIP3 H143544 2.320 3.016 3.681 -1.4729 -1.2955 0.6820 28990TIP3 H243545 2.367 2.889 3.748 -0.5154 -0.0179 2.5358 28991TIP3 OH243546 11.064 3.083 10.592 -0.3429 0.0775 -0.5676 28991TIP3 H143547 11.092 3.162 10.638 1.8915 0.1871 -1.9630 28991TIP3 H243548 11.107 3.012 10.640 -1.0039 -0.1633 -0.3162 28992TIP3 OH243549 3.409 4.483 0.323 -0.3247 -0.0156 -0.3405 28992TIP3 H143550 3.319 4.493 0.294 -0.1227 -1.2959 -1.5763 28992TIP3 H243551 3.420 4.547 0.393 -2.5088 -0.6078 0.6199 28993TIP3 OH243552 4.879 0.690 3.936 -0.3401 -0.0587 0.1004 28993TIP3 H143553 4.811 0.692 3.869 -0.0554 0.2312 -0.1885 28993TIP3 H243554 4.960 0.708 3.888 -0.2844 1.4347 0.7098 28994TIP3 OH243555 6.614 2.426 0.430 -0.5055 -0.6751 0.2043 28994TIP3 H143556 6.634 2.343 0.387 -0.1408 0.0343 -1.0357 28994TIP3 H243557 6.699 2.463 0.453 -0.6152 -0.1491 -0.2209 28995TIP3 OH243558 11.309 3.601 1.952 0.1024 -0.3166 0.1086 28995TIP3 H143559 11.362 3.592 2.032 0.5256 -2.4491 -0.3600 28995TIP3 H243560 11.319 3.517 1.907 -3.2350 -0.6098 -0.3050 28996TIP3 OH243561 3.634 0.894 3.847 0.2027 0.0707 -0.3933 28996TIP3 H143562 3.633 0.983 3.883 -0.3396 -0.2424 0.4234 28996TIP3 H243563 3.550 0.857 3.874 0.9505 -1.1188 0.4135 28997TIP3 OH243564 9.149 4.581 4.075 0.0836 0.1726 -0.6856 28997TIP3 H143565 9.184 4.499 4.042 -0.8579 -0.3549 -0.3952 28997TIP3 H243566 9.076 4.601 4.017 1.7029 2.0570 -2.2459 28998TIP3 OH243567 3.268 3.706 3.418 0.3186 -0.0502 -0.2103 28998TIP3 H143568 3.311 3.788 3.396 -1.4429 1.0759 0.3004 28998TIP3 H243569 3.234 3.673 3.335 0.5025 0.0636 -0.3305 28999TIP3 OH243570 8.684 5.803 1.158 -0.4902 0.2136 -0.0381 28999TIP3 H143571 8.690 5.738 1.227 0.5140 -1.0777 -1.2633 28999TIP3 H243572 8.692 5.752 1.077 -2.0874 1.6009 -1.1474 29000TIP3 OH243573 10.096 7.277 2.370 0.6398 0.3794 0.2338 29000TIP3 H143574 10.096 7.371 2.384 0.3157 0.5268 -0.7069 29000TIP3 H243575 10.028 7.262 2.304 0.2758 -0.5779 0.7939 29001TIP3 OH243576 10.953 3.564 13.411 -0.3081 0.2702 -0.7414 29001TIP3 H143577 11.028 3.619 13.387 0.5556 -0.8568 -0.7720 29001TIP3 H243578 10.883 3.591 13.352 1.2950 -1.4124 -3.6927 29002TIP3 OH243579 11.439 4.895 2.780 0.2763 -0.0737 -0.1536 29002TIP3 H143580 11.529 4.913 2.752 0.5232 -1.2694 -0.2081 29002TIP3 H243581 11.387 4.904 2.700 0.4593 -0.0849 -0.2744 29003TIP3 OH243582 3.018 7.234 9.475 0.7405 -0.0304 -0.5024 29003TIP3 H143583 3.044 7.294 9.545 1.4410 1.1287 -1.7163 29003TIP3 H243584 3.046 7.148 9.506 0.3310 0.3291 0.9701 29004TIP3 OH243585 8.746 10.146 3.010 -0.3017 -0.2698 -0.5739 29004TIP3 H143586 8.782 10.074 3.062 -1.9792 -0.8032 -0.0831 29004TIP3 H243587 8.699 10.199 3.074 1.4298 1.6749 -0.8148 29005TIP3 OH243588 3.703 9.577 0.538 -0.6845 -0.0206 0.1028 29005TIP3 H143589 3.732 9.536 0.456 0.2737 0.2798 0.2875 29005TIP3 H243590 3.756 9.536 0.606 -0.5832 0.6407 0.4263 29006TIP3 OH243591 10.840 2.167 4.888 -0.2797 -0.9291 0.2150 29006TIP3 H143592 10.865 2.195 4.977 1.7964 0.0386 -0.6040 29006TIP3 H243593 10.774 2.230 4.860 0.6518 0.1064 0.2916 29007TIP3 OH243594 9.208 11.228 13.174 -0.1004 0.0735 0.1152 29007TIP3 H143595 9.247 11.147 13.141 0.2537 0.0958 0.4599 29007TIP3 H243596 9.231 11.294 13.108 1.2534 0.2727 0.7470 29008TIP3 OH243597 6.278 8.534 1.639 0.3860 0.7091 0.1213 29008TIP3 H143598 6.249 8.495 1.556 1.0088 0.7841 -0.1359 29008TIP3 H243599 6.197 8.553 1.686 0.0499 -0.1865 -0.0752 29009TIP3 OH243600 5.434 7.192 8.408 -0.1160 0.5288 0.0320 29009TIP3 H143601 5.444 7.283 8.381 -0.3084 0.2572 -1.0137 29009TIP3 H243602 5.516 7.169 8.450 0.5063 0.7648 -1.0206 29010TIP3 OH243603 11.329 4.687 1.816 0.7971 0.0249 -0.0102 29010TIP3 H143604 11.363 4.776 1.821 -1.8766 1.3072 -1.8237 29010TIP3 H243605 11.336 4.663 1.723 3.3472 -2.5854 0.7087 29011TIP3 OH243606 0.069 0.553 3.429 0.4192 -0.7557 -0.1809 29011TIP3 H143607 0.007 0.602 3.484 2.9151 1.7752 0.6062 29011TIP3 H243608 0.016 0.521 3.357 -2.0771 -0.0052 1.1889 29012TIP3 OH243609 1.839 4.823 9.326 0.2230 0.5764 0.7275 29012TIP3 H143610 1.854 4.730 9.310 -0.2952 0.7696 -1.2252 29012TIP3 H243611 1.904 4.848 9.392 1.4978 -0.7991 0.0380 29013TIP3 OH243612 2.872 3.539 4.831 -0.1152 0.4043 -0.5641 29013TIP3 H143613 2.795 3.575 4.786 -1.1591 -0.6869 0.2753 29013TIP3 H243614 2.853 3.445 4.838 0.9001 0.2630 0.4470 29014TIP3 OH243615 3.504 6.870 0.397 0.3723 -0.2126 0.4241 29014TIP3 H143616 3.455 6.809 0.452 0.3665 0.7648 1.5396 29014TIP3 H243617 3.464 6.861 0.310 -1.4242 0.1295 1.1649 29015TIP3 OH243618 4.287 3.485 3.289 0.2142 0.7906 0.4489 29015TIP3 H143619 4.193 3.503 3.280 0.0548 -0.4125 -0.5946 29015TIP3 H243620 4.330 3.561 3.250 -0.4095 -0.3103 -2.6520 29016TIP3 OH243621 4.268 2.161 10.679 0.1875 0.1575 -0.4112 29016TIP3 H143622 4.319 2.154 10.599 0.0742 1.6625 -0.6383 29016TIP3 H243623 4.178 2.142 10.652 0.0879 1.0635 -0.7246 29017TIP3 OH243624 7.029 1.550 1.758 0.5944 0.1081 0.3628 29017TIP3 H143625 7.008 1.630 1.806 -1.0034 -0.3069 0.4073 29017TIP3 H243626 7.049 1.485 1.826 -1.7094 -0.4916 0.5428 29018TIP3 OH243627 3.950 2.414 2.451 -0.4782 -0.4258 0.5746 29018TIP3 H143628 3.989 2.501 2.440 -1.2020 0.0244 1.4539 29018TIP3 H243629 3.856 2.429 2.447 -0.6565 -1.6851 -2.8943 29019TIP3 OH243630 5.715 0.988 3.813 -0.1870 0.5562 0.9666 29019TIP3 H143631 5.792 1.026 3.856 0.7301 0.3417 -0.4199 29019TIP3 H243632 5.695 0.910 3.865 0.9824 0.2178 0.9472 29020TIP3 OH243633 10.836 6.656 0.989 -0.3459 -0.5039 0.5170 29020TIP3 H143634 10.814 6.742 1.025 1.7820 0.1793 0.2897 29020TIP3 H243635 10.825 6.667 0.894 2.1779 0.3148 0.2419 29021TIP3 OH243636 6.314 9.280 12.814 -0.0978 0.7495 -0.0321 29021TIP3 H143637 6.234 9.310 12.772 -1.0841 -0.3458 0.9992 29021TIP3 H243638 6.384 9.323 12.765 -1.2647 1.0935 -1.4730 29022TIP3 OH243639 3.863 11.291 2.715 -0.4012 0.3303 0.2678 29022TIP3 H143640 3.857 11.225 2.645 0.7007 0.2612 0.2265 29022TIP3 H243641 3.785 11.275 2.769 -1.2433 0.3576 -0.9075 29023TIP3 OH243642 9.497 3.318 0.027 -0.1511 -0.1429 0.1846 29023TIP3 H143643 9.585 3.356 0.026 -0.7881 1.4715 1.1652 29023TIP3 H243644 9.511 3.224 0.041 1.4434 -0.1310 -1.0682 29024TIP3 OH243645 0.621 2.202 2.024 -0.4303 0.1573 -0.6951 29024TIP3 H143646 0.561 2.255 2.077 -0.2369 -0.8277 0.5598 29024TIP3 H243647 0.662 2.143 2.087 0.2636 -0.6493 -1.8741 29025TIP3 OH243648 5.342 6.438 1.524 -0.0244 0.2118 0.1145 29025TIP3 H143649 5.293 6.400 1.597 -1.5499 0.3929 -0.7826 29025TIP3 H243650 5.346 6.369 1.458 0.8760 0.2271 0.1491 29026TIP3 OH243651 6.403 0.411 3.579 0.4082 0.5331 0.1973 29026TIP3 H143652 6.356 0.494 3.579 1.2196 1.0081 0.6325 29026TIP3 H243653 6.414 0.389 3.671 0.1572 -0.0866 0.0864 29027TIP3 OH243654 7.922 1.044 2.305 0.1127 0.2543 0.1819 29027TIP3 H143655 7.890 1.059 2.394 1.0124 -1.4412 0.8336 29027TIP3 H243656 7.866 0.973 2.272 1.3368 -0.8182 0.3256 29028TIP3 OH243657 7.332 2.316 4.977 0.6950 0.0562 0.4483 29028TIP3 H143658 7.342 2.233 4.931 -1.8697 -0.2072 0.2038 29028TIP3 H243659 7.237 2.325 4.989 1.0261 2.0568 2.1303 29029TIP3 OH243660 11.145 5.999 12.728 -0.7165 -1.1494 -0.3025 29029TIP3 H143661 11.113 6.013 12.817 -0.4291 0.7627 -0.4664 29029TIP3 H243662 11.238 6.023 12.732 -0.2485 -2.7712 -0.7399 29030TIP3 OH243663 2.855 8.011 10.059 -0.1236 0.7541 0.1118 29030TIP3 H143664 2.813 7.980 9.979 1.0484 -1.9203 0.4136 29030TIP3 H243665 2.790 8.069 10.100 -2.3708 -0.9766 -0.7930 29031TIP3 OH243666 4.891 5.704 1.135 0.1419 -0.0735 -0.4727 29031TIP3 H143667 4.932 5.708 1.049 0.9719 0.3620 -0.0649 29031TIP3 H243668 4.859 5.792 1.151 2.2711 0.5457 0.7354 29032TIP3 OH243669 0.909 11.192 9.926 -0.1855 0.0050 -0.3085 29032TIP3 H143670 1.000 11.194 9.953 -0.1072 -2.1256 -0.1987 29032TIP3 H243671 0.912 11.166 9.834 -0.6474 1.8951 -0.9021 29033TIP3 OH243672 3.152 7.159 3.186 0.4426 0.1238 0.6352 29033TIP3 H143673 3.064 7.161 3.149 0.4370 0.1902 0.6518 29033TIP3 H243674 3.147 7.215 3.264 0.9209 1.4990 -0.2873 29034TIP3 OH243675 4.061 5.990 4.228 0.4408 -0.2298 -0.2496 29034TIP3 H143676 4.055 6.067 4.284 2.7770 -0.3924 0.3538 29034TIP3 H243677 3.972 5.955 4.225 -0.3816 1.6244 0.6713 29035TIP3 OH243678 2.081 2.480 0.988 0.1711 0.0827 0.0033 29035TIP3 H143679 2.087 2.529 1.070 -1.1308 1.4606 -0.6907 29035TIP3 H243680 2.128 2.533 0.924 -2.1680 1.0939 -1.0022 29036TIP3 OH243681 10.348 7.159 2.306 -0.8807 0.2484 0.5148 29036TIP3 H143682 10.343 7.134 2.214 0.5896 0.4572 0.3544 29036TIP3 H243683 10.268 7.208 2.322 -0.9966 0.5056 -0.7512 29037TIP3 OH243684 4.221 5.229 0.786 0.1636 0.1525 -0.4486 29037TIP3 H143685 4.137 5.261 0.819 0.8056 1.7494 -0.3060 29037TIP3 H243686 4.218 5.247 0.692 0.9098 1.5643 -0.2188 29038TIP3 OH243687 5.635 3.886 11.404 -0.3884 -0.1430 0.1097 29038TIP3 H143688 5.590 3.944 11.465 -0.1698 0.7934 -0.5861 29038TIP3 H243689 5.681 3.945 11.344 -1.8089 -0.9468 -1.9008 29039TIP3 OH243690 4.275 9.928 0.460 -0.2042 0.0124 -0.1963 29039TIP3 H143691 4.260 9.993 0.528 0.1514 -1.2817 1.1644 29039TIP3 H243692 4.370 9.920 0.454 -0.2383 -1.1363 0.4363 29040TIP3 OH243693 0.340 7.283 13.106 -0.3732 -0.8101 -0.1076 29040TIP3 H143694 0.391 7.324 13.175 -3.2671 -0.4247 2.0059 29040TIP3 H243695 0.392 7.208 13.077 1.9714 0.3989 0.7674 29041TIP3 OH243696 5.436 7.763 2.900 0.2434 0.1383 -0.1166 29041TIP3 H143697 5.416 7.669 2.902 1.0966 -0.0588 -0.1486 29041TIP3 H243698 5.423 7.792 2.990 -2.4904 0.5681 -0.5832 29042TIP3 OH243699 7.650 4.522 1.764 0.9184 0.0235 0.0572 29042TIP3 H143700 7.707 4.489 1.694 0.7657 -0.9454 0.3777 29042TIP3 H243701 7.658 4.617 1.758 0.1238 0.0233 -1.9521 29043TIP3 OH243702 7.995 11.622 12.746 0.5511 -0.2011 0.4281 29043TIP3 H143703 8.083 11.618 12.785 0.8918 -0.7087 -0.3683 29043TIP3 H243704 7.972 11.531 12.731 0.3115 -0.0195 -0.3056 29044TIP3 OH243705 9.592 7.489 3.850 -0.3075 -0.4851 -0.1449 29044TIP3 H143706 9.658 7.487 3.918 -2.1802 -0.4156 1.7845 29044TIP3 H243707 9.508 7.482 3.897 -1.7734 1.1452 -2.2982 29045TIP3 OH243708 6.629 3.240 8.575 0.1855 -0.7167 -0.1892 29045TIP3 H143709 6.709 3.273 8.534 -0.8110 0.4918 -1.2419 29045TIP3 H243710 6.598 3.313 8.629 -1.2683 -0.3881 -1.4018 29046TIP3 OH243711 11.057 10.141 3.180 0.2683 -0.1178 0.2792 29046TIP3 H143712 11.074 10.226 3.138 -0.2323 0.7378 1.7331 29046TIP3 H243713 11.006 10.092 3.115 0.5651 0.6871 -0.5869 29047TIP3 OH243714 5.476 10.085 3.459 -0.2433 -0.2566 0.1788 29047TIP3 H143715 5.491 10.118 3.548 -0.8903 -2.9087 1.3707 29047TIP3 H243716 5.552 10.029 3.442 0.8841 1.7346 -1.8200 29048TIP3 OH243717 4.377 9.437 3.120 0.0234 -0.7552 -0.3663 29048TIP3 H143718 4.374 9.438 3.215 0.0948 1.5506 -0.3314 29048TIP3 H243719 4.422 9.518 3.096 -2.1119 -0.0489 -2.3977 29049TIP3 OH243720 3.057 6.856 3.062 -0.4491 -0.2518 -0.2671 29049TIP3 H143721 3.148 6.838 3.088 -0.0443 0.4725 -1.1576 29049TIP3 H243722 3.035 6.937 3.107 -0.3912 -0.0113 -0.6713 29050TIP3 OH243723 1.911 2.906 2.240 -0.3639 -0.1169 -0.3700 29050TIP3 H143724 1.858 2.844 2.289 0.2612 -0.2580 0.1388 29050TIP3 H243725 1.869 2.911 2.154 0.2275 -2.1305 -0.8176 29051TIP3 OH243726 11.268 0.466 4.900 -0.4242 0.3359 -0.2798 29051TIP3 H143727 11.254 0.385 4.950 -2.2017 0.4875 -0.4621 29051TIP3 H243728 11.363 0.477 4.900 -0.0993 -1.8650 -0.4500 29052TIP3 OH243729 3.404 4.623 9.796 -0.3636 0.0938 -0.0832 29052TIP3 H143730 3.450 4.626 9.712 -1.1705 -2.5711 -0.7042 29052TIP3 H243731 3.468 4.657 9.859 -0.0934 3.1196 -1.8046 29053TIP3 OH243732 1.628 6.159 12.976 0.5074 0.0782 0.4997 29053TIP3 H143733 1.597 6.240 13.016 1.3701 1.0211 -0.6335 29053TIP3 H243734 1.553 6.127 12.925 0.5635 0.9431 -0.1612 29054TIP3 OH243735 10.632 8.723 0.325 -0.4683 0.2868 0.5163 29054TIP3 H143736 10.664 8.812 0.311 0.3924 -0.3271 -1.8804 29054TIP3 H243737 10.695 8.667 0.281 -0.2569 -1.6850 3.0631 29055TIP3 OH243738 4.612 3.425 11.196 -0.2873 -0.4714 0.6608 29055TIP3 H143739 4.604 3.334 11.224 1.6121 -0.3003 1.9225 29055TIP3 H243740 4.705 3.444 11.203 -0.7159 1.7287 0.9065 29056TIP3 OH243741 4.165 8.191 10.667 0.1510 -0.7464 0.6149 29056TIP3 H143742 4.255 8.201 10.699 0.6347 -0.3037 -0.8116 29056TIP3 H243743 4.110 8.224 10.738 1.2608 2.4380 0.1651 29057TIP3 OH243744 1.596 0.477 1.281 0.1171 -0.7509 -0.2364 29057TIP3 H143745 1.567 0.494 1.371 1.7271 -4.2195 1.1396 29057TIP3 H243746 1.514 0.464 1.232 -0.9644 4.2244 -0.2631 29058TIP3 OH243747 3.609 3.633 1.093 -0.0505 0.4603 -0.4124 29058TIP3 H143748 3.621 3.622 0.998 0.1717 3.1123 -0.7552 29058TIP3 H243749 3.515 3.648 1.103 -0.0649 0.2302 -0.2028 29059TIP3 OH243750 9.797 2.092 0.094 0.2762 0.4530 -0.5386 29059TIP3 H143751 9.737 2.162 0.071 0.7374 1.0034 -0.1121 29059TIP3 H243752 9.741 2.018 0.119 -0.2111 0.7130 -0.8629 29060TIP3 OH243753 4.115 3.446 2.111 0.8785 0.1755 0.7104 29060TIP3 H143754 4.197 3.459 2.064 0.8581 1.3227 0.9550 29060TIP3 H243755 4.047 3.467 2.047 0.8432 1.4264 1.1333 29061TIP3 OH243756 6.719 1.350 2.806 -0.3744 -0.7856 0.3018 29061TIP3 H143757 6.665 1.320 2.733 0.7626 2.3640 -2.0809 29061TIP3 H243758 6.795 1.292 2.805 -0.2042 -0.5863 -1.3064 29062TIP3 OH243759 1.382 10.914 0.996 -0.0680 0.0782 0.2361 29062TIP3 H143760 1.464 10.958 0.974 -0.2205 -0.4582 -1.6452 29062TIP3 H243761 1.355 10.953 1.079 2.1294 0.1778 0.9679 29063TIP3 OH243762 5.421 3.626 9.313 0.1554 -0.2589 -0.4561 29063TIP3 H143763 5.450 3.621 9.222 -0.7246 2.7737 -1.0211 29063TIP3 H243764 5.474 3.695 9.351 -0.8571 -0.1032 0.7450 29064TIP3 OH243765 3.652 4.199 12.410 0.0644 0.3656 -0.0606 29064TIP3 H143766 3.746 4.191 12.424 0.0053 -0.3343 -0.0564 29064TIP3 H243767 3.612 4.136 12.469 -0.4673 1.2815 0.5933 29065TIP3 OH243768 5.054 3.516 3.666 0.1938 -0.1679 0.2618 29065TIP3 H143769 5.051 3.508 3.571 0.8117 -1.2719 0.3079 29065TIP3 H243770 4.969 3.482 3.695 0.1204 -0.1159 0.1095 29066TIP3 OH243771 9.553 6.433 1.459 -0.1444 0.1121 0.0070 29066TIP3 H143772 9.596 6.435 1.545 -0.9278 0.0521 0.4114 29066TIP3 H243773 9.583 6.512 1.415 2.8078 -1.4210 -0.9570 29067TIP3 OH243774 10.373 5.541 0.925 0.1182 0.4639 -0.3287 29067TIP3 H143775 10.392 5.448 0.934 -3.3637 -0.4378 -0.8110 29067TIP3 H243776 10.420 5.567 0.845 1.7963 -0.6088 0.2549 29068TIP3 OH243777 2.367 0.218 13.021 0.5210 0.2211 0.0767 29068TIP3 H143778 2.332 0.307 13.017 1.2344 0.5426 0.6293 29068TIP3 H243779 2.309 0.172 13.081 2.4335 1.4763 3.1520 29069TIP3 OH243780 8.456 7.232 3.963 1.0016 0.7045 0.0493 29069TIP3 H143781 8.490 7.239 4.053 -1.6717 -0.3274 1.2496 29069TIP3 H243782 8.478 7.143 3.936 -2.0076 -0.6465 1.5441 29070TIP3 OH243783 2.590 11.356 12.370 0.4365 0.5225 0.4808 29070TIP3 H143784 2.537 11.338 12.448 2.3771 0.8529 1.9529 29070TIP3 H243785 2.575 11.449 12.353 -0.2021 0.3893 0.2631 29071TIP3 OH243786 4.288 5.573 0.593 -0.0540 -0.2378 1.2933 29071TIP3 H143787 4.197 5.543 0.592 -0.2591 0.3281 0.0196 29071TIP3 H243788 4.297 5.620 0.676 -1.1268 0.2304 1.1666 29072TIP3 OH243789 8.266 2.557 3.346 0.3014 -0.2571 -0.7013 29072TIP3 H143790 8.217 2.497 3.289 2.3577 -0.0333 -2.8886 29072TIP3 H243791 8.222 2.641 3.336 -2.5464 -1.2110 2.3139 29073TIP3 OH243792 6.311 7.931 12.298 0.2868 -0.7108 -0.0295 29073TIP3 H143793 6.275 7.958 12.382 0.6736 -1.2573 0.3221 29073TIP3 H243794 6.300 7.836 12.297 0.3768 -0.7203 -0.5566 29074TIP3 OH243795 8.113 3.812 3.650 0.2286 -0.4928 -0.2583 29074TIP3 H143796 8.119 3.833 3.743 -0.0601 -2.3602 0.2260 29074TIP3 H243797 8.025 3.840 3.624 0.4742 0.4448 -0.0922 29075TIP3 OH243798 10.995 2.441 4.859 -0.3013 -0.1436 0.4531 29075TIP3 H143799 11.053 2.511 4.888 0.9440 -0.6455 -0.7057 29075TIP3 H243800 10.991 2.380 4.933 1.0749 -0.3357 0.4028 29076TIP3 OH243801 0.363 11.105 3.894 0.5047 0.1804 -0.0926 29076TIP3 H143802 0.454 11.080 3.879 -0.3471 -1.7762 -2.7583 29076TIP3 H243803 0.343 11.071 3.981 2.1041 0.0783 0.2693 29077TIP3 OH243804 1.041 5.645 4.328 0.2122 0.2945 0.2102 29077TIP3 H143805 0.963 5.620 4.279 0.6160 -0.7103 0.0529 29077TIP3 H243806 1.114 5.605 4.279 0.5889 -1.1719 1.8517 29078TIP3 OH243807 7.526 4.425 10.430 -0.7367 -0.4287 0.0758 29078TIP3 H143808 7.489 4.369 10.362 0.6747 -0.6979 -0.4916 29078TIP3 H243809 7.613 4.389 10.447 -0.6825 0.2375 1.3175 29079TIP3 OH243810 11.260 8.652 13.536 0.2236 0.3703 -0.5062 29079TIP3 H143811 11.246 8.721 13.471 0.4613 0.5958 -0.3210 29079TIP3 H243812 11.287 8.699 13.615 -0.7361 0.1517 -0.0374 29080TIP3 OH243813 6.303 2.355 1.357 -0.4311 -0.5519 -0.0360 29080TIP3 H143814 6.250 2.288 1.316 -1.7939 -0.6139 1.7205 29080TIP3 H243815 6.370 2.307 1.406 1.6768 -0.4713 -2.5968 29081TIP3 OH243816 8.831 9.417 0.090 -0.0623 0.1119 -0.2024 29081TIP3 H143817 8.815 9.343 0.148 -1.7545 0.9576 0.4720 29081TIP3 H243818 8.879 9.379 0.016 -0.7397 -1.6114 0.1943 29082TIP3 OH243819 9.098 4.937 11.966 -0.0871 0.8604 0.1048 29082TIP3 H143820 9.100 5.033 11.957 -1.6391 1.0195 1.1354 29082TIP3 H243821 9.064 4.922 12.054 -0.8579 -0.6578 -0.4214 29083TIP3 OH243822 6.995 2.730 10.523 0.1600 0.1345 0.4152 29083TIP3 H143823 6.995 2.644 10.480 -1.7784 0.6230 -0.6673 29083TIP3 H243824 7.048 2.785 10.466 2.0823 -0.4605 1.5205 29084TIP3 OH243825 7.308 10.872 3.509 0.2777 -0.6797 0.1607 29084TIP3 H143826 7.248 10.820 3.456 0.0724 -0.6681 0.3784 29084TIP3 H243827 7.324 10.818 3.587 0.4595 -0.6340 0.1556 29085TIP3 OH243828 8.754 6.576 9.906 -0.0028 0.4203 -0.0238 29085TIP3 H143829 8.745 6.481 9.897 -1.1389 0.1012 3.2134 29085TIP3 H243830 8.849 6.591 9.910 0.1707 -0.7456 0.5573 29086TIP3 OH243831 8.347 3.237 1.432 -0.2486 0.0434 -0.2116 29086TIP3 H143832 8.433 3.224 1.473 -0.7179 -1.5300 0.3389 29086TIP3 H243833 8.310 3.313 1.478 0.5171 0.2406 0.0987 29087TIP3 OH243834 1.151 11.471 0.807 0.0738 0.5538 0.6329 29087TIP3 H143835 1.204 11.428 0.875 0.4420 1.1852 0.7532 29087TIP3 H243836 1.115 11.548 0.850 2.6090 2.5690 -0.6247 29088TIP3 OH243837 0.398 0.244 11.700 -0.0919 -0.3741 -0.0187 29088TIP3 H143838 0.409 0.180 11.629 0.2271 0.8118 -1.0812 29088TIP3 H243839 0.460 0.314 11.679 0.4267 -0.2560 1.7735 29089TIP3 OH243840 2.476 3.848 3.080 0.9670 0.3286 0.1622 29089TIP3 H143841 2.481 3.814 3.170 -0.6094 0.7335 0.4341 29089TIP3 H243842 2.558 3.896 3.068 1.0076 0.6593 1.5571 29090TIP3 OH243843 7.304 6.488 12.656 0.3576 0.1846 0.1843 29090TIP3 H143844 7.334 6.574 12.625 -0.7665 0.3624 -0.4559 29090TIP3 H243845 7.382 6.433 12.651 1.4772 1.4792 1.9341 29091TIP3 OH243846 2.587 0.088 0.939 -0.2730 0.3024 0.0178 29091TIP3 H143847 2.557 -0.001 0.959 -0.0136 0.2222 0.0461 29091TIP3 H243848 2.573 0.096 0.844 -0.9811 0.4901 0.1330 29092TIP3 OH243849 8.188 0.850 10.518 -0.2695 -0.3143 0.6387 29092TIP3 H143850 8.205 0.926 10.574 0.2685 0.0708 -0.0338 29092TIP3 H243851 8.099 0.864 10.484 -0.4349 -0.3385 1.0575 29093TIP3 OH243852 7.716 9.536 2.372 0.4453 0.6759 0.2632 29093TIP3 H143853 7.806 9.505 2.360 -0.0084 -0.2747 -0.9182 29093TIP3 H243854 7.675 9.523 2.287 -0.7357 1.3988 0.6974 29094TIP3 OH243855 11.028 10.207 1.486 0.3319 0.2616 -0.0555 29094TIP3 H143856 11.047 10.248 1.402 -1.9598 -0.4617 -1.0144 29094TIP3 H243857 11.059 10.117 1.477 0.6824 0.3572 0.1473 29095TIP3 OH243858 3.730 8.212 1.913 -0.4343 0.0840 -0.7414 29095TIP3 H143859 3.678 8.199 1.833 0.8899 -1.3207 -1.4258 29095TIP3 H243860 3.806 8.155 1.901 -0.6465 -0.8663 1.9532 29096TIP3 OH243861 8.588 2.468 1.228 0.5317 -0.8969 -0.7681 29096TIP3 H143862 8.666 2.517 1.257 0.5105 -1.2496 -0.1093 29096TIP3 H243863 8.515 2.527 1.248 0.6212 -0.5367 -1.4486 29097TIP3 OH243864 2.685 6.549 5.037 -0.0909 0.1200 0.5809 29097TIP3 H143865 2.769 6.590 5.054 0.1469 -0.1460 0.0953 29097TIP3 H243866 2.621 6.604 5.082 0.1154 1.5277 -0.7462 29098TIP3 OH243867 6.948 10.765 4.330 -0.5728 0.0791 -0.6107 29098TIP3 H143868 7.019 10.704 4.307 -1.4119 -0.6027 -1.4541 29098TIP3 H243869 6.892 10.715 4.389 -0.9919 0.1974 -0.9054 29099TIP3 OH243870 0.666 5.356 10.528 -0.0796 -0.3061 0.3066 29099TIP3 H143871 0.649 5.388 10.617 -0.9894 0.8043 -0.2437 29099TIP3 H243872 0.757 5.381 10.511 -0.4607 1.1299 0.2703 29100TIP3 OH243873 8.494 2.310 1.033 -0.3438 -0.6713 -0.5926 29100TIP3 H143874 8.428 2.259 1.079 -0.5233 -0.7919 -0.9771 29100TIP3 H243875 8.538 2.360 1.102 0.6501 -2.2280 -0.0354 29101TIP3 OH243876 1.400 2.281 4.079 0.3925 -0.3098 0.8118 29101TIP3 H143877 1.347 2.207 4.047 -1.0798 1.4796 -1.1839 29101TIP3 H243878 1.342 2.330 4.136 -0.9039 2.5615 -2.6468 29102TIP3 OH243879 8.089 0.838 1.035 -0.3314 0.2176 -0.5385 29102TIP3 H143880 8.027 0.814 1.104 1.1211 -1.2722 0.3011 29102TIP3 H243881 8.052 0.917 0.997 -1.3254 0.9301 1.7477 29103TIP3 OH243882 1.415 8.599 0.714 -0.3209 0.1850 0.1890 29103TIP3 H143883 1.369 8.680 0.694 1.6082 1.3207 0.1590 29103TIP3 H243884 1.436 8.605 0.807 -0.9349 -0.7311 0.4123 29104TIP3 OH243885 6.038 7.969 2.557 -0.1870 0.0819 0.1968 29104TIP3 H143886 6.088 8.048 2.536 -4.1948 2.8611 0.0795 29104TIP3 H243887 6.061 7.949 2.648 3.7424 -1.1577 -0.8590 29105TIP3 OH243888 4.974 5.679 3.736 0.3590 -0.3788 0.3842 29105TIP3 H143889 5.007 5.595 3.768 1.7179 -0.3293 -0.8128 29105TIP3 H243890 4.987 5.676 3.641 1.0424 1.4401 0.3868 29106TIP3 OH243891 3.009 4.077 3.113 0.2105 0.2537 -0.2024 29106TIP3 H143892 2.952 4.142 3.073 0.2960 0.0709 -0.6295 29106TIP3 H243893 3.093 4.120 3.123 0.0002 0.5241 0.4296 29107TIP3 OH243894 3.972 7.385 4.005 0.5300 0.0611 0.3281 29107TIP3 H143895 3.948 7.363 4.094 0.1943 -0.6761 0.0583 29107TIP3 H243896 3.965 7.303 3.956 -0.5394 0.6993 -0.6480 29108TIP3 OH243897 10.853 1.950 2.240 0.1344 -0.0450 -1.0401 29108TIP3 H143898 10.791 1.902 2.295 -0.8598 0.6289 -1.5593 29108TIP3 H243899 10.939 1.930 2.279 -0.6042 1.6201 1.7899 29109TIP3 OH243900 6.418 6.687 2.891 0.4503 0.2748 -0.0244 29109TIP3 H143901 6.496 6.716 2.843 0.4806 -0.5641 -0.5105 29109TIP3 H243902 6.422 6.733 2.974 1.7093 -0.0731 0.1336 29110TIP3 OH243903 5.418 7.950 9.866 0.1660 -0.2542 -0.4083 29110TIP3 H143904 5.340 7.932 9.814 -0.0825 1.4789 -0.6919 29110TIP3 H243905 5.488 7.903 9.822 -0.3270 -0.0771 -1.4122 29111TIP3 OH243906 6.915 1.932 2.776 -0.5961 -0.1688 -0.0381 29111TIP3 H143907 6.963 1.883 2.843 0.0366 1.1803 0.5321 29111TIP3 H243908 6.822 1.916 2.797 -0.4043 -0.6730 0.4512 29112TIP3 OH243909 9.456 1.966 12.660 -0.1655 0.3482 0.2757 29112TIP3 H143910 9.531 1.960 12.602 -0.9886 -0.1074 -0.7706 29112TIP3 H243911 9.457 1.884 12.710 0.0834 0.3931 0.3478 29113TIP3 OH243912 7.599 6.506 3.927 0.1695 -0.4718 -0.4783 29113TIP3 H143913 7.618 6.412 3.932 -0.2788 -0.5283 0.1612 29113TIP3 H243914 7.590 6.523 3.833 -0.1929 -1.1560 -0.5721 29114TIP3 OH243915 6.705 7.626 13.435 -0.0737 -0.1216 0.2385 29114TIP3 H143916 6.624 7.644 13.387 -1.1614 -1.7478 1.3423 29114TIP3 H243917 6.707 7.693 13.504 0.3074 0.8160 -0.6619 29115TIP3 OH243918 6.487 0.427 3.324 0.0630 0.3993 -0.3552 29115TIP3 H143919 6.480 0.510 3.276 1.6543 0.8636 0.1447 29115TIP3 H243920 6.455 0.448 3.412 -0.5539 0.1933 -0.5293 29116TIP3 OH243921 8.786 7.900 0.603 -0.1589 0.3107 -0.3434 29116TIP3 H143922 8.798 7.993 0.582 -0.3563 0.1214 -1.3341 29116TIP3 H243923 8.845 7.854 0.543 0.7807 -0.1592 0.8974 29117TIP3 OH243924 6.114 5.340 10.291 -0.5067 0.1460 -0.4424 29117TIP3 H143925 6.067 5.405 10.343 -0.9220 0.0236 -0.6565 29117TIP3 H243926 6.176 5.300 10.352 0.0157 0.9928 -0.3935 29118TIP3 OH243927 0.477 9.428 3.805 0.3775 0.6068 0.3035 29118TIP3 H143928 0.441 9.360 3.749 0.9764 0.9883 -0.5753 29118TIP3 H243929 0.422 9.427 3.884 -0.0210 -0.4342 0.0270 29119TIP3 OH243930 8.449 2.811 5.313 -0.3054 -0.0268 0.0058 29119TIP3 H143931 8.382 2.780 5.374 -0.6275 -0.5509 -0.5927 29119TIP3 H243932 8.496 2.732 5.287 0.0025 0.2243 -0.2076 29120TIP3 OH243933 3.243 7.504 12.536 -0.7022 0.8740 -0.2982 29120TIP3 H143934 3.253 7.438 12.468 -1.0673 -2.0682 2.2968 29120TIP3 H243935 3.277 7.585 12.496 1.4690 -1.1976 -3.0726 29121TIP3 OH243936 9.051 3.972 10.332 0.0650 0.0055 -0.0326 29121TIP3 H143937 9.019 3.986 10.421 0.5108 0.3555 0.0780 29121TIP3 H243938 9.053 3.877 10.321 1.7993 -0.1164 0.9980 29122TIP3 OH243939 7.371 1.195 11.432 -0.0303 0.4816 -0.1292 29122TIP3 H143940 7.375 1.202 11.528 -0.8551 -1.1151 0.0693 29122TIP3 H243941 7.384 1.101 11.415 1.2875 0.8937 -1.6778 29123TIP3 OH243942 8.243 5.295 9.327 -0.2953 0.1175 0.0423 29123TIP3 H143943 8.254 5.340 9.243 -1.9398 1.4053 0.4509 29123TIP3 H243944 8.172 5.343 9.370 -0.2143 -1.1859 1.7180 29124TIP3 OH243945 7.999 5.447 3.400 0.5065 -0.2047 0.3176 29124TIP3 H143946 7.996 5.543 3.393 1.3547 -0.1365 0.7565 29124TIP3 H243947 7.955 5.428 3.483 0.0701 -0.2176 0.0834 29125TIP3 OH243948 7.812 8.278 1.605 -0.4183 0.0802 0.3585 29125TIP3 H143949 7.867 8.325 1.668 0.3481 -0.4391 0.0871 29125TIP3 H243950 7.758 8.220 1.659 0.6639 -0.8090 0.5189 29126TIP3 OH243951 3.776 1.222 0.511 -0.3721 -0.3432 0.2181 29126TIP3 H143952 3.730 1.304 0.530 -0.2422 0.0526 -1.0774 29126TIP3 H243953 3.857 1.228 0.561 -0.0724 0.6109 -0.3681 29127TIP3 OH243954 10.910 1.915 3.070 -0.4782 -0.0600 0.1364 29127TIP3 H143955 10.905 1.820 3.066 -0.6732 -0.0051 -1.8641 29127TIP3 H243956 10.996 1.933 3.109 -0.0798 -1.0415 -0.2665 29128TIP3 OH243957 2.895 9.731 2.192 0.1041 0.0288 0.4293 29128TIP3 H143958 2.982 9.698 2.168 0.1230 0.5608 -0.2715 29128TIP3 H243959 2.834 9.678 2.140 0.2629 3.4161 -3.7921 29129TIP3 OH243960 0.120 4.596 2.044 0.3436 -0.1954 -0.9619 29129TIP3 H143961 0.027 4.578 2.030 0.2470 -0.1042 -0.4758 29129TIP3 H243962 0.161 4.583 1.959 -0.2591 0.6911 -1.3931 29130TIP3 OH243963 10.150 3.492 3.964 -0.3131 -0.1769 -0.0511 29130TIP3 H143964 10.073 3.549 3.958 -1.6252 -1.7477 1.0423 29130TIP3 H243965 10.224 3.550 3.945 -1.6583 1.6431 -0.0086 29131TIP3 OH243966 8.197 2.077 4.146 0.0239 0.3526 0.3716 29131TIP3 H143967 8.263 2.137 4.181 0.9219 -0.0970 -0.4904 29131TIP3 H243968 8.151 2.045 4.223 -0.5523 2.2108 0.8434 29132TIP3 OH243969 8.166 3.205 4.248 -0.3741 -0.3979 -0.1037 29132TIP3 H143970 8.152 3.111 4.238 -0.3013 -0.3480 -0.6641 29132TIP3 H243971 8.149 3.242 4.162 0.1217 0.0379 -0.0237 29133TIP3 OH243972 3.811 4.133 4.786 -0.7172 -0.4337 -0.3271 29133TIP3 H143973 3.906 4.132 4.777 -0.6551 -0.8729 0.3899 29133TIP3 H243974 3.779 4.107 4.699 -0.2020 -0.0387 -0.6490 29134TIP3 OH243975 7.115 3.122 4.513 -0.3356 0.0144 -0.1785 29134TIP3 H143976 7.040 3.145 4.568 -0.2590 -1.4842 0.5861 29134TIP3 H243977 7.175 3.196 4.522 -1.1859 0.6772 0.1623 29135TIP3 OH243978 2.297 5.583 11.569 0.2017 0.0526 0.0831 29135TIP3 H143979 2.234 5.555 11.503 2.0464 0.1289 -1.8314 29135TIP3 H243980 2.273 5.673 11.589 0.0289 0.2626 -1.0254 29136TIP3 OH243981 0.937 6.028 3.123 -0.4846 -0.3223 -0.0352 29136TIP3 H143982 0.954 5.969 3.050 -2.5526 -0.1281 -0.7162 29136TIP3 H243983 0.850 6.004 3.154 0.2817 -0.3452 2.3596 29137TIP3 OH243984 4.606 2.961 2.109 -0.1971 -0.2958 -0.1556 29137TIP3 H143985 4.633 2.905 2.036 -0.3965 -0.6226 0.0229 29137TIP3 H243986 4.681 2.958 2.170 0.2905 0.5793 -0.6823 29138TIP3 OH243987 2.909 9.975 2.289 -0.3394 -0.0237 0.1596 29138TIP3 H143988 2.868 10.050 2.247 0.8673 0.5043 -0.1360 29138TIP3 H243989 2.896 9.903 2.227 -1.6173 -0.1155 0.5050 29139TIP3 OH243990 8.208 10.463 2.380 0.0903 0.4343 -0.3970 29139TIP3 H143991 8.176 10.414 2.304 0.3910 -0.7804 0.2348 29139TIP3 H243992 8.129 10.495 2.423 -0.2009 -0.6518 -0.0852 29140TIP3 OH243993 3.337 3.010 10.569 -0.0804 0.5065 -0.3266 29140TIP3 H143994 3.303 2.922 10.589 -0.1443 1.0013 2.0312 29140TIP3 H243995 3.261 3.067 10.580 0.7661 1.2915 2.2871 29141TIP3 OH243996 4.349 10.234 10.889 -0.0004 -0.1508 -0.4237 29141TIP3 H143997 4.331 10.143 10.913 -1.9724 0.5637 1.0099 29141TIP3 H243998 4.393 10.271 10.965 0.2545 0.2564 -0.7666 29142TIP3 OH243999 9.812 1.208 3.130 0.8699 -0.0130 0.0392 29142TIP3 H144000 9.718 1.218 3.146 0.7226 -1.5112 0.2701 29142TIP3 H244001 9.823 1.232 3.038 -0.0065 -1.2647 -0.4135 29143TIP3 OH244002 4.431 9.697 11.946 -0.7390 0.3573 -0.0494 29143TIP3 H144003 4.338 9.685 11.965 -0.3090 1.3801 3.2566 29143TIP3 H244004 4.475 9.676 12.028 1.8871 0.8541 -1.2412 29144TIP3 OH244005 4.480 7.630 0.839 -0.3414 0.6262 0.0474 29144TIP3 H144006 4.399 7.627 0.890 -0.5073 2.2739 -0.0875 29144TIP3 H244007 4.451 7.629 0.748 -0.1368 -0.0127 -0.0205 29145TIP3 OH244008 4.285 6.877 3.755 -0.0856 -0.6173 0.2360 29145TIP3 H144009 4.295 6.896 3.662 1.7417 0.5525 0.6242 29145TIP3 H244010 4.227 6.946 3.788 1.3326 0.5281 0.4143 29146TIP3 OH244011 5.875 1.318 1.220 0.2669 -0.1051 -0.1881 29146TIP3 H144012 5.849 1.255 1.153 1.6856 -0.0236 -0.8625 29146TIP3 H244013 5.861 1.404 1.180 -0.5417 -0.0000 0.2913 29147TIP3 OH244014 7.970 0.662 3.671 0.2504 0.1660 0.7228 29147TIP3 H144015 8.019 0.647 3.591 -0.0997 -0.7626 0.6690 29147TIP3 H244016 8.029 0.633 3.741 0.0532 -0.2528 0.7121 29148TIP3 OH244017 2.107 3.579 9.194 -0.3927 -0.0118 -0.0677 29148TIP3 H144018 2.179 3.614 9.246 0.6325 -0.7616 -0.9377 29148TIP3 H244019 2.092 3.645 9.126 -0.0159 -0.2006 -0.3357 29149TIP3 OH244020 11.467 0.287 0.432 0.5479 -0.2679 -1.0183 29149TIP3 H144021 11.488 0.367 0.482 2.6470 -0.3248 -1.7215 29149TIP3 H244022 11.419 0.319 0.356 -1.9510 -0.1018 0.4958 29150TIP3 OH244023 2.723 10.890 3.616 0.1797 -0.1714 -0.2370 29150TIP3 H144024 2.808 10.872 3.656 0.7449 2.6760 0.0719 29150TIP3 H244025 2.670 10.813 3.637 2.3536 -1.5925 0.4304 29151TIP3 OH244026 7.508 8.854 12.636 -0.2109 -0.1668 -0.1323 29151TIP3 H144027 7.555 8.931 12.602 0.6364 -0.2972 0.7168 29151TIP3 H244028 7.577 8.799 12.673 -0.9103 -0.9593 -0.0062 29152TIP3 OH244029 5.712 2.395 2.686 -0.0021 -0.5659 0.1357 29152TIP3 H144030 5.617 2.385 2.696 -0.1303 0.0284 -0.3954 29152TIP3 H244031 5.722 2.476 2.635 0.7429 -1.2427 -0.8288 29153TIP3 OH244032 8.442 5.935 2.401 0.5439 0.2670 -0.7092 29153TIP3 H144033 8.420 5.905 2.490 0.2801 -0.3019 -0.9572 29153TIP3 H244034 8.428 6.029 2.403 -1.6164 0.0145 -0.7297 29154TIP3 OH244035 4.324 1.718 13.440 0.1573 0.1162 0.0812 29154TIP3 H144036 4.404 1.666 13.431 0.1265 0.1524 -0.4210 29154TIP3 H244037 4.257 1.655 13.466 0.0905 -0.1268 -0.6546 29155TIP3 OH244038 11.341 4.538 13.511 0.2521 0.0093 -0.0028 29155TIP3 H144039 11.392 4.618 13.524 0.9029 -0.3801 -0.1206 29155TIP3 H244040 11.399 4.468 13.540 -0.7304 -0.3379 1.1899 29156TIP3 OH244041 9.747 7.304 0.385 -0.3663 0.0775 0.0705 29156TIP3 H144042 9.735 7.356 0.306 0.0588 1.4071 0.8485 29156TIP3 H244043 9.663 7.261 0.399 -1.2133 1.6923 0.1690 29157TIP3 OH244044 0.219 2.738 4.103 0.5192 -0.1193 0.0567 29157TIP3 H144045 0.127 2.749 4.080 0.4722 0.9870 0.7395 29157TIP3 H244046 0.232 2.643 4.103 -1.1938 -0.4352 2.1514 29158TIP3 OH244047 2.539 1.175 0.209 0.6062 -0.8318 0.2678 29158TIP3 H144048 2.621 1.193 0.164 -0.0747 2.0393 -0.0818 29158TIP3 H244049 2.545 1.226 0.290 -0.9733 -0.1960 0.0193 29159TIP3 OH244050 7.749 5.903 10.495 -0.1328 -0.5160 0.3376 29159TIP3 H144051 7.683 5.905 10.564 -0.3381 -0.0244 0.1327 29159TIP3 H244052 7.825 5.863 10.536 -0.6119 -1.2433 0.5239 29160TIP3 OH244053 7.547 4.664 11.458 -0.1588 -0.2434 0.0829 29160TIP3 H144054 7.501 4.630 11.535 1.3209 -1.9590 0.2912 29160TIP3 H244055 7.530 4.759 11.459 -1.9499 -0.5348 1.2527 29161TIP3 OH244056 10.435 3.258 10.671 -0.3006 -0.2790 0.4714 29161TIP3 H144057 10.351 3.223 10.644 -0.2262 -0.5921 0.6433 29161TIP3 H244058 10.414 3.328 10.733 -0.4278 -0.4897 0.6658 29162TIP3 OH244059 7.553 5.073 13.025 -0.4878 -0.2400 -0.2033 29162TIP3 H144060 7.459 5.068 13.043 -0.2773 0.4187 1.2194 29162TIP3 H244061 7.564 5.156 12.979 -0.3930 0.5940 1.2704 29163TIP3 OH244062 4.119 4.420 11.486 0.7075 -0.2753 0.2243 29163TIP3 H144063 4.073 4.336 11.496 1.2599 -0.5579 0.4490 29163TIP3 H244064 4.197 4.398 11.435 1.0109 0.0554 0.5477 29164TIP3 OH244065 5.264 5.476 4.265 -0.7987 0.0693 -0.0530 29164TIP3 H144066 5.343 5.426 4.244 -0.6745 0.0555 0.4385 29164TIP3 H244067 5.225 5.495 4.180 1.8930 3.6825 -0.7103 29165TIP3 OH244068 2.003 7.013 1.308 0.0114 0.1225 0.5944 29165TIP3 H144069 2.048 6.977 1.232 1.4043 0.0766 1.4098 29165TIP3 H244070 2.013 7.108 1.300 -0.5638 0.1611 0.2970 29166TIP3 OH244071 0.344 1.899 2.489 -0.1548 0.1118 -0.6383 29166TIP3 H144072 0.360 1.989 2.518 1.6210 -0.5359 0.5477 29166TIP3 H244073 0.404 1.887 2.415 -0.0509 -0.2530 -0.4942 29167TIP3 OH244074 8.951 4.489 9.395 0.1956 -0.3753 -0.2738 29167TIP3 H144075 8.903 4.550 9.452 2.0840 0.3561 0.5990 29167TIP3 H244076 8.886 4.423 9.372 -1.1088 0.2751 1.3070 29168TIP3 OH244077 6.741 10.147 11.806 -0.0131 0.3250 0.8610 29168TIP3 H144078 6.712 10.212 11.742 0.5159 -1.4382 -1.3092 29168TIP3 H244079 6.836 10.156 11.807 -0.0347 0.4689 1.5407 29169TIP3 OH244080 9.054 1.977 12.434 -0.2353 0.0892 -0.7602 29169TIP3 H144081 8.994 2.023 12.493 1.6137 0.8133 0.6580 29169TIP3 H244082 9.071 2.038 12.363 -0.2916 0.3408 -0.5578 29170TIP3 OH244083 7.321 4.609 4.405 -0.0409 0.3453 -0.2995 29170TIP3 H144084 7.284 4.521 4.417 1.7004 -0.6031 -1.3832 29170TIP3 H244085 7.416 4.596 4.413 0.1886 2.4667 1.3331 29171TIP3 OH244086 4.139 5.528 2.634 -0.2180 -0.4405 -0.0631 29171TIP3 H144087 4.069 5.570 2.685 -0.8600 -2.4710 0.8322 29171TIP3 H244088 4.197 5.490 2.700 1.5348 0.7913 -0.8030 29172TIP3 OH244089 0.216 1.537 2.376 -0.0474 -0.2998 0.0569 29172TIP3 H144090 0.183 1.611 2.427 0.0905 -0.3208 0.1756 29172TIP3 H244091 0.182 1.552 2.288 1.0261 0.5711 -0.2268 29173TIP3 OH244092 1.040 0.108 1.242 -0.1437 0.1362 0.0698 29173TIP3 H144093 1.033 0.066 1.328 0.6369 -0.5403 -0.1881 29173TIP3 H244094 1.065 0.198 1.262 -0.6888 0.1850 0.5781 29174TIP3 OH244095 3.322 8.372 13.417 0.9043 -0.0406 -0.0883 29174TIP3 H144096 3.277 8.364 13.333 2.2709 -3.5124 -0.6633 29174TIP3 H244097 3.259 8.342 13.482 1.2349 -1.6098 -0.4678 29175TIP3 OH244098 6.957 7.932 1.755 -0.1046 -0.1103 -0.0424 29175TIP3 H144099 6.937 8.008 1.811 -2.1389 1.1008 -2.2219 29175TIP3 H244100 7.045 7.950 1.722 0.6772 -0.2887 1.7936 29176TIP3 OH244101 6.697 3.505 3.786 -0.3110 -0.1995 -0.7491 29176TIP3 H144102 6.612 3.526 3.827 -0.2018 1.8228 -1.4397 29176TIP3 H244103 6.675 3.480 3.697 -0.3624 -2.4471 -0.1620 29177TIP3 OH244104 10.493 8.139 1.501 -0.4799 -0.4799 -0.2637 29177TIP3 H144105 10.581 8.162 1.533 -0.5444 -1.2405 0.5085 29177TIP3 H244106 10.438 8.144 1.579 -1.0038 -0.6320 -0.6219 29178TIP3 OH244107 4.200 3.901 4.208 0.3172 0.3247 0.1612 29178TIP3 H144108 4.201 3.821 4.156 0.8657 0.7281 -0.4628 29178TIP3 H244109 4.265 3.958 4.166 1.1576 0.4638 1.5892 29179TIP3 OH244110 0.890 10.859 10.505 -0.5369 -0.6411 -0.5546 29179TIP3 H144111 0.933 10.853 10.420 2.3116 -0.2368 0.7460 29179TIP3 H244112 0.909 10.776 10.548 -2.0601 -0.8999 -0.3377 29180TIP3 OH244113 1.028 1.017 2.731 -0.1282 -0.7179 0.4359 29180TIP3 H144114 1.108 1.016 2.678 -0.2806 4.3395 -0.4154 29180TIP3 H244115 1.057 0.998 2.820 1.6754 -0.7733 -0.1298 29181TIP3 OH244116 4.353 5.148 12.946 -0.1808 -0.4459 0.2761 29181TIP3 H144117 4.366 5.240 12.927 -0.2438 -0.4926 0.0062 29181TIP3 H244118 4.279 5.122 12.891 -0.5742 -0.5028 0.8240 29182TIP3 OH244119 9.434 8.541 12.537 -0.4755 0.3508 0.2845 29182TIP3 H144120 9.408 8.561 12.627 -0.6148 -0.1707 0.3623 29182TIP3 H244121 9.400 8.453 12.521 -0.8118 0.5978 -0.4187 29183TIP3 OH244122 4.255 7.593 13.349 1.2798 -0.1720 0.1973 29183TIP3 H144123 4.322 7.548 13.298 2.1105 0.7299 0.4595 29183TIP3 H244124 4.244 7.678 13.305 0.2667 -0.3226 0.1302 29184TIP3 OH244125 4.795 11.511 10.840 -0.9522 0.5644 0.0173 29184TIP3 H144126 4.847 11.436 10.809 -1.8067 -0.1580 0.2828 29184TIP3 H244127 4.704 11.481 10.833 -1.2312 0.7063 2.3185 29185TIP3 OH244128 0.063 10.997 3.030 -0.1635 -0.2812 0.0264 29185TIP3 H144129 0.080 10.911 3.068 2.2222 -0.4987 -1.3345 29185TIP3 H244130 -0.025 10.990 2.994 -0.5648 -1.6671 1.1795 29186TIP3 OH244131 0.682 5.760 9.134 0.2549 0.7740 -0.0407 29186TIP3 H144132 0.635 5.816 9.196 -1.6739 -1.5608 0.7279 29186TIP3 H244133 0.758 5.812 9.109 0.2301 2.4930 2.9783 29187TIP3 OH244134 9.127 11.149 12.698 -0.7283 0.2840 -0.0979 29187TIP3 H144135 9.135 11.219 12.633 -3.0395 0.5853 -0.1179 29187TIP3 H244136 9.107 11.193 12.780 -0.3078 -0.2498 0.3025 29188TIP3 OH244137 7.092 1.215 2.212 -0.1011 0.6641 -0.1550 29188TIP3 H144138 7.139 1.242 2.133 1.5762 -0.1715 0.5051 29188TIP3 H244139 7.096 1.119 2.211 -1.7469 0.5568 0.0026 29189TIP3 OH244140 8.160 0.396 2.435 -0.2244 0.6688 0.8869 29189TIP3 H144141 8.225 0.463 2.457 -0.4289 1.3488 -0.5028 29189TIP3 H244142 8.161 0.392 2.339 -1.0585 -0.4885 0.9093 29190TIP3 OH244143 6.356 11.350 3.027 0.4946 0.1360 -0.1760 29190TIP3 H144144 6.298 11.401 3.084 0.1213 -0.4411 -0.0382 29190TIP3 H244145 6.321 11.261 3.029 -0.9372 0.5273 -3.1668 29191TIP3 OH244146 4.722 3.683 0.996 -0.3323 0.2144 0.3234 29191TIP3 H144147 4.705 3.777 0.985 0.3600 0.2950 -0.1670 29191TIP3 H244148 4.655 3.640 0.943 0.2393 0.4900 -0.6622 29192TIP3 OH244149 2.780 4.025 10.715 -0.4782 0.1482 -0.1575 29192TIP3 H144150 2.847 3.999 10.779 0.6047 0.4116 -1.1484 29192TIP3 H244151 2.829 4.039 10.634 -1.5857 1.4314 -0.6416 29193TIP3 OH244152 3.163 0.213 13.317 -0.3790 0.6372 0.2438 29193TIP3 H144153 3.138 0.179 13.403 -1.5988 0.4888 -0.1459 29193TIP3 H244154 3.122 0.299 13.312 0.2469 0.9299 0.0682 29194TIP3 OH244155 11.511 8.849 3.493 -0.1044 -0.4663 0.2078 29194TIP3 H144156 11.510 8.755 3.513 -1.7738 -0.5519 -0.1008 29194TIP3 H244157 11.579 8.858 3.426 -0.9568 -1.7392 -0.8930 29195TIP3 OH244158 0.783 10.634 1.629 0.0449 0.2755 0.4643 29195TIP3 H144159 0.815 10.720 1.601 0.7280 0.6546 2.2624 29195TIP3 H244160 0.863 10.586 1.652 -0.3130 -0.9335 -0.6642 29196TIP3 OH244161 0.068 6.815 2.228 -0.0049 0.3827 -0.0211 29196TIP3 H144162 0.067 6.865 2.146 3.8765 2.9897 1.2323 29196TIP3 H244163 0.019 6.869 2.290 -1.1498 -0.5603 -0.0723 29197TIP3 OH244164 9.719 5.439 12.951 0.9841 0.3047 0.2882 29197TIP3 H144165 9.635 5.469 12.985 0.1507 -1.7724 0.2605 29197TIP3 H244166 9.744 5.366 13.009 2.6233 0.6727 0.1063 29198TIP3 OH244167 6.103 5.505 4.430 0.3315 -0.7190 -0.3439 29198TIP3 H144168 6.081 5.598 4.427 0.2997 -0.7271 -3.2299 29198TIP3 H244169 6.041 5.467 4.491 0.4561 1.1510 1.0339 29199TIP3 OH244170 1.768 5.328 3.135 -0.3255 0.1535 -0.2235 29199TIP3 H144171 1.687 5.349 3.182 -2.1303 2.2887 -3.7848 29199TIP3 H244172 1.836 5.379 3.180 -0.7456 -1.8310 2.9627 29200TIP3 OH244173 1.733 4.663 1.000 0.0343 0.5335 -0.0813 29200TIP3 H144174 1.726 4.730 1.068 0.3778 1.4027 -0.8769 29200TIP3 H244175 1.815 4.683 0.955 0.2013 -0.4997 -0.2591 29201TIP3 OH244176 10.743 3.832 2.391 -0.1738 0.1663 -0.5010 29201TIP3 H144177 10.668 3.773 2.395 0.0268 -0.0504 0.1554 29201TIP3 H244178 10.707 3.915 2.360 -0.8485 0.3244 0.6315 29202TIP3 OH244179 9.671 1.318 12.758 -0.0287 0.3590 0.2411 29202TIP3 H144180 9.743 1.262 12.788 1.0363 -0.0924 -2.7980 29202TIP3 H244181 9.694 1.405 12.790 2.3294 0.3508 -1.1439 29203TIP3 OH244182 5.486 7.702 10.828 -0.5199 0.3279 -0.3848 29203TIP3 H144183 5.558 7.643 10.849 0.0652 1.7869 2.0921 29203TIP3 H244184 5.525 7.767 10.769 -0.6509 -0.5504 -1.4816 29204TIP3 OH244185 5.204 1.703 12.725 -0.4309 0.4432 -0.6079 29204TIP3 H144186 5.240 1.792 12.729 -1.8715 1.0058 1.0384 29204TIP3 H244187 5.109 1.716 12.718 -0.5905 -0.9876 -1.5121 29205TIP3 OH244188 3.353 6.444 13.493 -0.1946 -0.7248 -0.2048 29205TIP3 H144189 3.440 6.459 13.456 -0.5129 0.4794 -0.4960 29205TIP3 H244190 3.310 6.386 13.431 0.2845 -1.0566 -0.2282 29206TIP3 OH244191 10.564 9.737 3.683 -0.2609 0.3300 -0.1963 29206TIP3 H144192 10.657 9.732 3.658 0.4636 0.9802 2.1621 29206TIP3 H244193 10.544 9.649 3.714 -0.3759 0.2578 -0.4691 29207TIP3 OH244194 10.922 10.480 12.623 -0.0665 -0.4270 -0.6986 29207TIP3 H144195 10.829 10.463 12.607 -0.3207 1.7436 -1.8374 29207TIP3 H244196 10.967 10.408 12.579 -1.1721 -1.1811 -0.6413 29208TIP3 OH244197 7.291 0.028 11.325 0.2459 -0.2263 -0.2394 29208TIP3 H144198 7.375 0.012 11.368 0.8265 0.3814 -1.0953 29208TIP3 H244199 7.314 0.071 11.242 -0.7527 -2.3321 -1.6955 29209TIP3 OH244200 7.453 4.963 10.867 0.6266 -0.0708 -1.1764 29209TIP3 H144201 7.422 5.043 10.826 -0.9313 0.1882 0.3694 29209TIP3 H244202 7.539 4.946 10.828 0.0726 1.1966 -3.0161 29210TIP3 OH244203 0.121 3.967 3.927 0.0120 -0.1879 0.3488 29210TIP3 H144204 0.039 3.993 3.969 1.3756 0.4069 2.8677 29210TIP3 H244205 0.164 4.050 3.907 -0.2715 -0.4813 -1.6710 29211TIP3 OH244206 4.817 8.244 2.101 0.4122 -0.1308 -0.4223 29211TIP3 H144207 4.867 8.198 2.034 0.3366 -0.8576 0.0181 29211TIP3 H244208 4.880 8.260 2.172 0.3440 0.1194 -0.4151 29212TIP3 OH244209 2.521 2.060 2.530 -0.4904 0.0154 -0.2552 29212TIP3 H144210 2.578 2.129 2.496 -0.7738 -0.5546 -1.9667 29212TIP3 H244211 2.579 1.985 2.545 -0.4194 0.1671 0.2599 29213TIP3 OH244212 10.228 2.200 9.692 -0.1371 0.4640 0.6162 29213TIP3 H144213 10.233 2.107 9.715 -0.6665 0.6566 1.5552 29213TIP3 H244214 10.255 2.246 9.772 -0.0741 1.1293 0.2210 29214TIP3 OH244215 7.545 3.655 4.528 -0.1228 0.2226 0.7264 29214TIP3 H144216 7.622 3.700 4.563 -0.0912 -0.6108 1.7661 29214TIP3 H244217 7.581 3.586 4.472 -0.1049 -0.1304 1.1669 29215TIP3 OH244218 5.271 3.077 3.962 0.2078 -0.2180 0.4902 29215TIP3 H144219 5.237 3.007 4.017 -1.8560 1.2903 1.2352 29215TIP3 H244220 5.216 3.153 3.981 1.6045 1.3190 -1.1458 29216TIP3 OH244221 4.294 6.900 10.226 -0.3871 -0.0595 0.1116 29216TIP3 H144222 4.249 6.821 10.257 1.1282 -0.4666 1.4350 29216TIP3 H244223 4.226 6.967 10.221 -1.9999 -1.7251 -2.3349 29217TIP3 OH244224 10.122 6.895 1.319 -0.6559 -0.0561 0.0595 29217TIP3 H144225 10.066 6.829 1.279 0.2269 -1.1955 0.6500 29217TIP3 H244226 10.093 6.899 1.411 -0.4379 0.0774 0.1232 29218TIP3 OH244227 7.757 2.102 10.831 -0.4793 0.5535 -0.2182 29218TIP3 H144228 7.738 2.196 10.824 0.6813 0.9765 1.4909 29218TIP3 H244229 7.851 2.098 10.851 0.1956 -1.1623 -3.0974 29219TIP3 OH244230 9.475 2.710 2.411 -0.3809 0.3765 -0.6049 29219TIP3 H144231 9.389 2.714 2.370 -0.6450 0.4117 -0.0544 29219TIP3 H244232 9.505 2.621 2.393 -1.2560 -0.1852 0.6313 29220TIP3 OH244233 8.389 9.045 0.806 0.3254 -0.0312 -0.1410 29220TIP3 H144234 8.393 8.961 0.853 0.3017 0.2870 0.4347 29220TIP3 H244235 8.313 9.038 0.749 -1.6431 0.8021 2.2421 29221TIP3 OH244236 6.607 7.517 10.561 0.3161 -0.3851 -1.4293 29221TIP3 H144237 6.519 7.552 10.571 0.5184 -0.5905 2.2684 29221TIP3 H244238 6.665 7.593 10.564 0.4402 -0.4945 1.0967 29222TIP3 OH244239 5.999 1.001 9.288 0.1248 0.4059 -0.2740 29222TIP3 H144240 5.967 1.075 9.338 -1.2949 -0.0128 -0.5357 29222TIP3 H244241 5.922 0.964 9.246 0.6151 -1.8419 0.6509 29223TIP3 OH244242 8.585 7.581 12.755 -0.2177 0.0810 -0.1289 29223TIP3 H144243 8.603 7.510 12.817 -0.2138 -0.0287 -0.2561 29223TIP3 H244244 8.671 7.614 12.730 -0.0950 -1.5143 -1.9920 29224TIP3 OH244245 4.286 7.624 10.314 -0.2447 0.2109 -0.0373 29224TIP3 H144246 4.322 7.646 10.400 -0.2857 1.5230 -0.3307 29224TIP3 H244247 4.194 7.649 10.320 -0.0427 1.1800 -0.7345 29225TIP3 OH244248 8.494 5.426 3.709 -0.5576 -0.1951 0.1578 29225TIP3 H144249 8.529 5.338 3.722 -1.1989 -0.2060 2.1099 29225TIP3 H244250 8.570 5.483 3.716 -0.3727 -0.4831 0.5150 29226TIP3 OH244251 7.588 3.271 4.658 -0.1888 0.4535 -0.3267 29226TIP3 H144252 7.670 3.228 4.681 1.2711 2.8397 -0.7291 29226TIP3 H244253 7.564 3.320 4.737 -1.3475 -0.3551 -0.1582 29227TIP3 OH244254 7.838 10.697 1.791 -0.7359 0.1741 0.6954 29227TIP3 H144255 7.767 10.672 1.732 0.3352 -1.0964 -0.1262 29227TIP3 H244256 7.872 10.614 1.825 1.3657 0.5929 -0.2111 29228TIP3 OH244257 3.241 2.572 4.838 -0.4887 0.0591 -0.0250 29228TIP3 H144258 3.252 2.616 4.922 -1.1110 0.0340 0.0718 29228TIP3 H244259 3.329 2.572 4.800 0.1935 -1.5261 1.4118 29229TIP3 OH244260 4.852 4.730 0.685 -0.8916 -0.0431 0.4923 29229TIP3 H144261 4.885 4.819 0.673 -1.0819 0.1007 1.0017 29229TIP3 H244262 4.858 4.715 0.779 0.0322 -0.9211 0.3102 29230TIP3 OH244263 10.026 8.844 12.833 -0.5055 0.1436 0.2987 29230TIP3 H144264 9.956 8.859 12.769 -1.0278 0.4305 0.9268 29230TIP3 H244265 10.007 8.905 12.904 -0.5520 -0.9175 1.2196 29231TIP3 OH244266 0.447 3.094 2.321 -0.0040 -0.2428 -0.0456 29231TIP3 H144267 0.524 3.042 2.345 0.1020 0.6018 1.6771 29231TIP3 H244268 0.394 3.096 2.401 -0.3883 1.5845 -0.2988 29232TIP3 OH244269 8.355 3.397 4.281 0.6300 -0.1138 -0.4292 29232TIP3 H144270 8.278 3.353 4.246 0.5898 0.5480 -1.2049 29232TIP3 H244271 8.426 3.334 4.272 0.1969 -0.7049 0.2349 29233TIP3 OH244272 6.346 3.642 4.414 0.3488 -0.2299 0.4659 29233TIP3 H144273 6.279 3.676 4.355 -0.2534 -1.6186 0.3139 29233TIP3 H244274 6.317 3.671 4.501 -0.0360 -0.1817 0.3249 29234TIP3 OH244275 5.915 4.689 2.940 -0.4857 -0.4959 -0.0300 29234TIP3 H144276 5.969 4.767 2.926 0.1186 -0.4624 2.0666 29234TIP3 H244277 5.871 4.675 2.857 -0.0944 1.6902 -0.6737 29235TIP3 OH244278 9.893 2.583 11.693 0.2683 -0.5121 -0.6128 29235TIP3 H144279 9.858 2.507 11.740 0.8500 -0.0931 0.5488 29235TIP3 H244280 9.987 2.580 11.709 0.5686 -0.6582 -2.2604 29236TIP3 OH244281 6.818 9.713 4.967 0.0321 0.0253 -0.3410 29236TIP3 H144282 6.769 9.636 4.996 -0.4728 0.9417 1.3908 29236TIP3 H244283 6.873 9.681 4.895 -0.2942 -1.9032 0.2085 29237TIP3 OH244284 4.749 11.572 11.464 0.3595 0.5145 0.2221 29237TIP3 H144285 4.746 11.600 11.372 -1.5741 0.7233 0.3038 29237TIP3 H244286 4.690 11.633 11.509 1.6971 0.7456 1.7230 29238TIP3 OH244287 10.091 9.265 1.698 0.5120 -0.0388 -0.6304 29238TIP3 H144288 10.132 9.346 1.727 0.5303 -0.5391 0.8839 29238TIP3 H244289 10.125 9.199 1.759 -1.7243 -0.6494 0.0648 29239TIP3 OH244290 1.925 10.184 10.161 -0.4768 -0.4458 -0.7839 29239TIP3 H144291 1.883 10.105 10.195 -0.0819 -0.3935 -0.1409 29239TIP3 H244292 1.878 10.256 10.203 0.2994 -0.3893 0.0442 29240TIP3 OH244293 10.197 11.493 0.312 -0.2954 0.2594 0.1426 29240TIP3 H144294 10.242 11.546 0.247 2.3195 1.9552 3.0567 29240TIP3 H244295 10.108 11.530 0.316 0.6688 2.7314 0.2300 29241TIP3 OH244296 7.487 5.639 1.787 0.1144 -0.1181 -0.0532 29241TIP3 H144297 7.578 5.615 1.802 0.0951 -0.1662 -0.0153 29241TIP3 H244298 7.479 5.647 1.692 0.3154 0.4919 -0.0242 29242TIP3 OH244299 6.827 3.445 1.231 0.0846 0.2252 -0.0693 29242TIP3 H144300 6.842 3.517 1.170 -2.3391 1.0922 0.2518 29242TIP3 H244301 6.829 3.367 1.176 2.8335 0.4269 -0.4117 29243TIP3 OH244302 11.505 6.524 2.192 -0.4102 -0.2110 -0.3267 29243TIP3 H144303 11.434 6.489 2.138 -0.8535 2.2291 -1.5114 29243TIP3 H244304 11.500 6.619 2.177 -0.1658 0.5762 3.5616 29244TIP3 OH244305 1.410 4.941 3.539 -0.4220 -0.1610 0.3401 29244TIP3 H144306 1.430 4.849 3.554 1.3266 0.0712 -0.3477 29244TIP3 H244307 1.469 4.989 3.598 -0.1092 0.5348 -0.5108 29245TIP3 OH244308 11.432 2.313 0.425 0.2397 -0.3624 0.2839 29245TIP3 H144309 11.487 2.290 0.350 -0.6384 -1.9839 0.0967 29245TIP3 H244310 11.442 2.408 0.434 1.3992 -0.3332 -1.0480 29246TIP3 OH244311 0.904 6.204 1.629 -0.4015 -0.5806 0.3129 29246TIP3 H144312 0.947 6.120 1.643 1.5995 0.3540 0.1492 29246TIP3 H244313 0.975 6.268 1.627 -1.8831 1.2183 1.0198 29247TIP3 OH244314 11.213 9.213 8.962 0.1941 0.3102 -0.1806 29247TIP3 H144315 11.303 9.215 8.930 0.2123 -0.0042 -0.1486 29247TIP3 H244316 11.161 9.252 8.891 -0.1932 -3.2327 -2.0495 29248TIP3 OH244317 11.333 5.650 1.810 -0.0762 -0.3215 -0.4630 29248TIP3 H144318 11.343 5.556 1.828 -2.8348 -0.5464 0.3322 29248TIP3 H244319 11.368 5.693 1.888 -1.9548 -0.8812 0.7500 29249TIP3 OH244320 11.060 7.963 13.305 1.2910 -0.0904 -0.2028 29249TIP3 H144321 11.131 7.913 13.344 0.6911 -0.6064 0.2466 29249TIP3 H244322 10.987 7.902 13.300 0.5347 0.7397 0.3757 29250TIP3 OH244323 0.230 10.827 10.383 0.0475 0.2413 0.5507 29250TIP3 H144324 0.202 10.866 10.301 -0.2268 -1.1035 -0.0216 29250TIP3 H244325 0.153 10.833 10.440 -0.1497 0.0908 0.3014 29251TIP3 OH244326 11.552 6.970 10.480 0.0286 0.2885 0.2737 29251TIP3 H144327 11.511 7.056 10.477 1.3355 1.1220 2.9360 29251TIP3 H244328 11.512 6.927 10.555 -1.0626 -1.7750 -1.3758 29252TIP3 OH244329 9.516 1.516 2.212 -0.0508 -0.0115 -0.0168 29252TIP3 H144330 9.520 1.540 2.304 -0.4579 -1.5490 0.4361 29252TIP3 H244331 9.430 1.475 2.201 -0.2776 0.7276 -1.2447 29253TIP3 OH244332 7.851 1.793 4.758 0.0307 0.3416 0.1740 29253TIP3 H144333 7.758 1.811 4.746 0.1007 -0.3018 -1.5932 29253TIP3 H244334 7.877 1.846 4.833 -1.8694 0.1440 1.0067 29254TIP3 OH244335 9.498 10.199 1.068 -0.2274 -0.2583 0.1917 29254TIP3 H144336 9.428 10.138 1.094 0.1703 -0.7555 0.1038 29254TIP3 H244337 9.579 10.152 1.088 0.0888 -0.2237 -0.9442 29255TIP3 OH244338 10.332 4.145 0.293 0.1333 -0.6737 -0.2053 29255TIP3 H144339 10.315 4.238 0.285 1.7405 -0.2929 0.4589 29255TIP3 H244340 10.427 4.137 0.286 -0.0601 -2.6941 -4.5521 29256TIP3 OH244341 9.112 4.119 0.468 -0.0769 0.2835 0.2693 29256TIP3 H144342 9.141 4.034 0.437 0.0919 0.8364 -1.1829 29256TIP3 H244343 9.109 4.111 0.563 -1.2406 -1.7108 0.1183 29257TIP3 OH244344 9.097 11.266 1.736 0.8074 0.3253 -0.3344 29257TIP3 H144345 9.136 11.338 1.785 -1.5465 0.5482 1.3777 29257TIP3 H244346 9.142 11.188 1.770 -0.4493 0.5163 2.0100 29258TIP3 OH244347 2.036 10.663 9.845 -0.1396 0.1189 0.0329 29258TIP3 H144348 1.966 10.598 9.852 1.4920 -1.7358 0.0095 29258TIP3 H244349 2.112 10.621 9.885 0.7923 2.3817 0.8359 29259TIP3 OH244350 8.575 8.498 1.107 -0.3692 -0.0700 0.3167 29259TIP3 H144351 8.487 8.535 1.102 -0.0298 0.5815 -1.5377 29259TIP3 H244352 8.628 8.567 1.148 0.3559 1.8964 -3.5265 29260TIP3 OH244353 3.038 2.730 3.300 -0.4364 -0.6438 -0.0772 29260TIP3 H144354 3.035 2.804 3.361 -1.3663 0.1330 -1.0099 29260TIP3 H244355 3.088 2.663 3.346 -1.4743 -0.2675 1.7422 29261TIP3 OH244356 0.065 6.065 3.100 -0.1534 -0.2703 -0.0637 29261TIP3 H144357 0.074 6.161 3.102 0.4121 -0.3337 1.3774 29261TIP3 H244358 -0.028 6.050 3.116 -0.0543 0.0217 0.8459 29262TIP3 OH244359 2.181 9.229 9.959 -0.7263 0.1320 0.3682 29262TIP3 H144360 2.098 9.275 9.972 -1.1391 0.1600 -2.0172 29262TIP3 H244361 2.177 9.154 10.018 -1.7410 0.9917 1.4325 29263TIP3 OH244362 8.995 10.407 12.573 0.1841 -0.6777 -0.0013 29263TIP3 H144363 9.041 10.422 12.490 1.0079 -0.5666 0.4639 29263TIP3 H244364 8.957 10.492 12.595 -0.1861 -0.7510 -0.3516 29264TIP3 OH244365 0.032 0.683 10.328 0.0420 -0.5405 0.2699 29264TIP3 H144366 0.008 0.670 10.236 0.6438 0.5922 -0.0644 29264TIP3 H244367 0.115 0.636 10.338 0.0547 -0.5338 0.1967 29265TIP3 OH244368 5.526 10.132 8.704 0.2038 0.2711 0.6026 29265TIP3 H144369 5.612 10.174 8.705 0.6333 -0.5896 0.4598 29265TIP3 H244370 5.467 10.201 8.674 1.1824 0.2695 -1.4987 29266TIP3 OH244371 11.312 8.854 9.918 -0.0933 -0.5600 -0.6684 29266TIP3 H144372 11.310 8.939 9.962 1.0478 -0.6992 -0.3282 29266TIP3 H244373 11.376 8.865 9.848 -0.4071 -0.9552 -1.0235 29267TIP3 OH244374 3.273 2.207 3.421 -0.0008 -0.2570 -0.3771 29267TIP3 H144375 3.273 2.138 3.487 0.0574 1.2534 1.2739 29267TIP3 H244376 3.227 2.168 3.346 -1.0846 -1.6673 0.9439 29268TIP3 OH244377 0.362 7.428 2.947 -0.4100 0.4446 -0.7665 29268TIP3 H144378 0.342 7.520 2.929 1.3252 0.9587 -0.2935 29268TIP3 H244379 0.370 7.425 3.043 0.5360 0.0342 -0.8530 29269TIP3 OH244380 5.273 3.985 1.604 0.4290 0.2834 0.2164 29269TIP3 H144381 5.351 4.040 1.597 -0.8120 2.2316 1.0298 29269TIP3 H244382 5.307 3.895 1.595 2.5960 1.1055 -0.5267 29270TIP3 OH244383 9.056 6.390 13.376 -0.5630 0.8508 -0.3668 29270TIP3 H144384 9.114 6.456 13.340 -0.9440 1.0914 -0.5518 29270TIP3 H244385 9.013 6.352 13.299 0.8571 -0.7766 -0.4171 29271TIP3 OH244386 8.330 9.429 3.447 0.3958 -0.5294 -0.7850 29271TIP3 H144387 8.334 9.354 3.506 0.9241 -0.2209 -0.4138 29271TIP3 H244388 8.284 9.397 3.370 -0.6676 -0.8325 -0.0523 29272TIP3 OH244389 8.928 2.823 1.809 -0.4218 0.2083 0.0570 29272TIP3 H144390 8.844 2.779 1.795 -0.3813 0.4359 -0.9339 29272TIP3 H244391 8.909 2.916 1.800 -0.0090 0.2466 -0.4997 29273TIP3 OH244392 4.873 2.233 1.235 -0.5821 -0.1561 0.2712 29273TIP3 H144393 4.957 2.192 1.255 0.4852 0.0705 -3.1592 29273TIP3 H244394 4.850 2.199 1.148 -2.2571 2.5082 -0.4223 29274TIP3 OH244395 6.878 3.213 1.060 -0.0767 0.0105 -0.4841 29274TIP3 H144396 6.853 3.235 0.970 1.0040 1.8330 -0.3897 29274TIP3 H244397 6.826 3.135 1.081 -0.8262 -0.0787 -2.4504 29275TIP3 OH244398 9.204 6.076 12.538 0.0661 -0.1895 0.1452 29275TIP3 H144399 9.288 6.030 12.537 1.2454 1.8519 0.2783 29275TIP3 H244400 9.202 6.122 12.454 0.3007 1.7863 1.1699 29276TIP3 OH244401 9.213 0.443 13.341 -0.5101 -0.5160 -0.2666 29276TIP3 H144402 9.307 0.460 13.351 -0.5905 0.4670 -1.1006 29276TIP3 H244403 9.208 0.359 13.295 -0.0476 -0.6981 0.0116 29277TIP3 OH244404 9.143 5.667 11.290 0.4331 0.5273 0.1827 29277TIP3 H144405 9.048 5.653 11.296 0.6379 -0.5753 1.3144 29277TIP3 H244406 9.169 5.697 11.377 1.1047 0.9372 -0.1533 29278TIP3 OH244407 3.465 7.590 2.236 0.0292 0.2501 -0.2908 29278TIP3 H144408 3.370 7.596 2.242 0.1988 2.3846 1.8412 29278TIP3 H244409 3.485 7.608 2.144 -1.6159 -1.2398 -0.9897 29279TIP3 OH244410 10.921 1.730 11.938 0.4656 0.5538 -0.2334 29279TIP3 H144411 10.989 1.737 11.872 0.2359 -2.5896 -0.9847 29279TIP3 H244412 10.969 1.717 12.020 0.8144 -0.2759 -0.5533 29280TIP3 OH244413 4.570 7.207 1.370 0.1177 0.4260 0.0254 29280TIP3 H144414 4.621 7.226 1.291 -1.2428 -0.0399 -1.0025 29280TIP3 H244415 4.479 7.203 1.340 -0.2529 -1.7481 1.2323 29281TIP3 OH244416 6.391 8.491 3.236 -0.0458 -0.0509 0.0838 29281TIP3 H144417 6.321 8.493 3.171 0.5044 0.1656 -0.5229 29281TIP3 H244418 6.347 8.491 3.320 -0.7754 -0.2294 -0.2957 29282TIP3 OH244419 9.217 1.632 13.275 -0.2076 -0.1351 -0.3556 29282TIP3 H144420 9.285 1.630 13.343 0.1859 -1.2414 -0.7555 29282TIP3 H244421 9.152 1.693 13.309 0.7736 0.6268 0.2344 29283TIP3 OH244422 9.502 6.472 4.194 0.5180 0.4437 -0.3793 29283TIP3 H144423 9.536 6.562 4.191 0.2845 1.0295 4.9413 29283TIP3 H244424 9.415 6.479 4.154 -0.0891 3.0335 1.1408 29284TIP3 OH244425 4.229 6.728 2.729 0.3666 0.9093 0.3311 29284TIP3 H144426 4.289 6.722 2.804 2.9083 1.2610 -1.5595 29284TIP3 H244427 4.174 6.803 2.749 -0.1831 0.0048 2.5824 29285TIP3 OH244428 5.981 8.341 3.120 0.2440 -0.0716 0.1818 29285TIP3 H144429 6.028 8.305 3.044 2.6240 0.8188 1.1300 29285TIP3 H244430 6.006 8.434 3.121 -1.4330 0.4080 0.8876 29286TIP3 OH244431 4.846 3.685 10.429 -0.0269 -0.3790 -0.2608 29286TIP3 H144432 4.790 3.731 10.492 -0.2721 -0.7281 -0.2190 29286TIP3 H244433 4.786 3.657 10.360 -0.1913 -2.0724 0.5181 29287TIP3 OH244434 0.568 7.268 2.570 -0.5491 -0.9242 0.0796 29287TIP3 H144435 0.473 7.263 2.555 -1.0959 1.5029 2.0786 29287TIP3 H244436 0.592 7.181 2.601 -2.6841 -0.9275 2.0030 29288TIP3 OH244437 8.243 6.929 4.077 -0.2727 0.6605 -0.2351 29288TIP3 H144438 8.175 6.994 4.092 0.3410 1.2352 0.0978 29288TIP3 H244439 8.241 6.914 3.982 -3.0964 -1.8231 0.0616 29289TIP3 OH244440 4.500 3.778 3.884 0.2242 0.3059 0.3166 29289TIP3 H144441 4.521 3.821 3.802 0.9983 -0.6251 0.0092 29289TIP3 H244442 4.489 3.850 3.947 0.8591 0.9712 -0.3147 29290TIP3 OH244443 3.287 11.367 10.246 0.2812 -0.2842 -0.2181 29290TIP3 H144444 3.214 11.310 10.271 -1.8491 1.5280 -1.8593 29290TIP3 H244445 3.358 11.307 10.225 -0.3998 -2.1008 2.2443 29291TIP3 OH244446 7.879 1.141 13.232 0.2353 0.2258 -0.5491 29291TIP3 H144447 7.901 1.065 13.178 0.1987 0.7395 -1.2870 29291TIP3 H244448 7.920 1.122 13.317 1.3524 -0.0192 -1.1181 29292TIP3 OH244449 4.398 10.241 9.767 -0.0001 -0.1904 -0.3275 29292TIP3 H144450 4.446 10.225 9.686 1.3173 -0.2190 0.4403 29292TIP3 H244451 4.415 10.164 9.821 -0.2822 0.1541 0.2598 29293TIP3 OH244452 0.070 7.918 0.859 0.0143 -0.0828 0.5998 29293TIP3 H144453 0.053 7.829 0.891 2.4166 -0.4247 1.0459 29293TIP3 H244454 0.065 7.973 0.937 -1.1366 0.1576 0.3753 29294TIP3 OH244455 7.249 5.959 11.008 -0.1833 -0.0936 0.0167 29294TIP3 H144456 7.206 5.874 10.993 0.6678 -0.2606 -1.5668 29294TIP3 H244457 7.334 5.952 10.965 0.1153 1.4042 0.3006 29295TIP3 OH244458 11.333 1.042 2.963 0.1298 -0.4454 0.3048 29295TIP3 H144459 11.274 1.051 2.888 -0.5752 -1.7866 0.6622 29295TIP3 H244460 11.339 1.130 3.000 1.3196 0.4709 -1.9061 29296TIP3 OH244461 4.271 0.686 0.890 -0.5056 -0.1757 0.1964 29296TIP3 H144462 4.319 0.765 0.865 -0.0018 -0.8177 -0.9557 29296TIP3 H244463 4.196 0.685 0.831 -0.3816 -0.6731 0.0443 29297TIP3 OH244464 0.469 10.634 1.443 0.3609 0.5096 -0.2360 29297TIP3 H144465 0.555 10.653 1.404 -0.1093 -1.8187 -2.7193 29297TIP3 H244466 0.486 10.627 1.536 2.2809 2.9281 -0.2816 29298TIP3 OH244467 5.800 11.413 13.182 0.5327 0.4159 -0.6245 29298TIP3 H144468 5.804 11.508 13.184 -0.2423 0.4457 0.0063 29298TIP3 H244469 5.737 11.390 13.250 -0.0037 -0.5084 -1.4157 29299TIP3 OH244470 4.517 1.434 1.668 0.1805 -0.6051 0.2863 29299TIP3 H144471 4.424 1.415 1.656 -0.7655 3.4109 0.0799 29299TIP3 H244472 4.546 1.464 1.582 0.9441 0.7093 0.9808 29300TIP3 OH244473 10.597 3.295 4.596 -0.0411 -0.0166 -0.4814 29300TIP3 H144474 10.599 3.382 4.636 -1.8668 -0.0082 -0.3144 29300TIP3 H244475 10.538 3.305 4.520 1.5175 -0.5896 -1.8315 29301TIP3 OH244476 8.416 9.700 13.338 -0.6604 -0.0888 0.2530 29301TIP3 H144477 8.342 9.681 13.280 -0.4909 -0.3296 0.1151 29301TIP3 H244478 8.392 9.660 13.422 -0.4166 -0.7070 0.0337 29302TIP3 OH244479 5.166 1.684 11.081 -0.3521 0.5207 -0.4467 29302TIP3 H144480 5.070 1.681 11.083 -0.4873 -0.1387 -3.3324 29302TIP3 H244481 5.193 1.593 11.098 -0.0735 1.0175 2.1663 29303TIP3 OH244482 9.000 5.817 2.353 0.9204 -0.4802 0.6340 29303TIP3 H144483 9.074 5.875 2.367 0.8798 -0.4945 0.9240 29303TIP3 H244484 8.929 5.855 2.406 0.4286 0.0803 -0.3989 29304TIP3 OH244485 7.563 1.491 13.324 0.9338 0.3157 -0.1455 29304TIP3 H144486 7.494 1.472 13.261 -0.0585 -1.2786 1.3411 29304TIP3 H244487 7.601 1.574 13.294 0.5063 -0.3802 -2.7778 29305TIP3 OH244488 6.555 4.247 12.553 -0.0311 -0.4607 -0.1704 29305TIP3 H144489 6.644 4.281 12.561 -0.4036 0.9711 -1.5288 29305TIP3 H244490 6.557 4.163 12.600 1.0773 1.1417 2.8906 29306TIP3 OH244491 5.676 5.804 1.784 -0.0088 -0.0323 -0.4006 29306TIP3 H144492 5.769 5.788 1.770 0.4399 -0.6844 2.6211 29306TIP3 H244493 5.672 5.885 1.834 -1.1338 0.1856 -0.8043 29307TIP3 OH244494 5.029 3.194 10.268 -0.3341 0.2013 -0.4078 29307TIP3 H144495 4.942 3.200 10.227 -0.8968 -0.7070 0.6137 29307TIP3 H244496 5.012 3.178 10.360 0.9216 -1.4586 -0.4239 29308TIP3 OH244497 2.789 7.766 12.859 0.1031 0.5162 -0.5882 29308TIP3 H144498 2.789 7.855 12.895 0.2444 1.3528 -2.5167 29308TIP3 H244499 2.881 7.739 12.862 -0.1518 -0.2634 1.5180 29309TIP3 OH244500 10.175 8.257 10.675 -0.4932 -0.2880 -0.0199 29309TIP3 H144501 10.136 8.344 10.682 -1.3022 -0.7020 0.6773 29309TIP3 H244502 10.102 8.198 10.657 -0.3965 -1.2094 2.2806 29310TIP3 OH244503 7.527 11.245 12.219 0.4930 0.2331 0.0766 29310TIP3 H144504 7.621 11.241 12.202 0.5631 1.5085 0.0740 29310TIP3 H244505 7.489 11.175 12.166 1.3978 -0.0454 -0.2117 29311TIP3 OH244506 2.194 0.558 11.379 -0.2164 0.4790 -0.5066 29311TIP3 H144507 2.154 0.633 11.336 -1.1448 -0.2405 -0.9148 29311TIP3 H244508 2.199 0.490 11.312 1.3526 0.4137 -0.3702 29312TIP3 OH244509 5.475 3.445 2.321 -0.1446 0.0303 0.4079 29312TIP3 H144510 5.430 3.520 2.361 -2.2681 0.4156 -2.3698 29312TIP3 H244511 5.432 3.368 2.358 -3.2282 0.3934 -2.0366 29313TIP3 OH244512 8.398 4.589 4.920 0.0481 -0.1007 -0.5854 29313TIP3 H144513 8.396 4.588 5.016 -0.7612 0.9907 -0.5607 29313TIP3 H244514 8.488 4.613 4.898 0.6356 -1.7800 -0.1572 29314TIP3 OH244515 5.566 3.048 3.100 0.2487 -0.0301 0.0654 29314TIP3 H144516 5.616 3.128 3.119 0.8033 -0.9062 2.7128 29314TIP3 H244517 5.630 2.989 3.060 0.0916 0.4641 -0.9465 29315TIP3 OH244518 3.040 2.659 13.279 -0.9722 -0.7047 -0.2910 29315TIP3 H144519 2.944 2.659 13.279 -0.9786 -1.8479 -0.7623 29315TIP3 H244520 3.064 2.586 13.222 0.1797 -1.2840 0.9094 29316TIP3 OH244521 11.405 8.312 11.309 0.9134 -0.1637 0.4946 29316TIP3 H144522 11.425 8.405 11.306 1.6973 -0.3497 -2.3530 29316TIP3 H244523 11.314 8.306 11.279 1.7672 -0.4328 -2.3339 29317TIP3 OH244524 8.078 4.520 2.409 0.2990 -0.3041 -0.1080 29317TIP3 H144525 8.035 4.435 2.420 1.7607 -1.3424 -1.7832 29317TIP3 H244526 8.153 4.501 2.353 1.2999 1.9290 0.3768 29318TIP3 OH244527 7.504 3.668 1.360 0.3045 -0.3095 0.2442 29318TIP3 H144528 7.559 3.693 1.435 0.3186 1.8722 -0.4025 29318TIP3 H244529 7.537 3.582 1.334 -0.0702 -1.4023 3.0326 29319TIP3 OH244530 6.340 4.286 13.290 -0.4330 -0.1332 0.1614 29319TIP3 H144531 6.300 4.373 13.290 -0.6109 -0.2151 -0.6665 29319TIP3 H244532 6.434 4.303 13.285 -0.5229 -0.0019 -1.6951 29320TIP3 OH244533 7.847 3.594 0.577 0.5996 0.0354 -0.1509 29320TIP3 H144534 7.894 3.586 0.660 1.1059 1.6840 -0.2493 29320TIP3 H244535 7.776 3.655 0.595 0.3140 -0.1058 -0.7699 29321TIP3 OH244536 1.397 3.490 11.374 -0.4056 0.2670 0.0085 29321TIP3 H144537 1.472 3.520 11.424 1.8579 -3.0842 -1.0367 29321TIP3 H244538 1.352 3.429 11.433 -1.6359 1.3161 0.1918 29322TIP3 OH244539 10.903 5.968 2.747 0.0994 0.4670 -0.0379 29322TIP3 H144540 10.904 5.929 2.834 0.7607 -0.0272 -0.2548 29322TIP3 H244541 10.984 5.935 2.706 -1.1598 -0.9315 -1.5388 29323TIP3 OH244542 8.110 1.632 5.210 -0.2335 -0.1204 -0.2764 29323TIP3 H144543 8.175 1.576 5.252 1.5873 3.2011 1.7214 29323TIP3 H244544 8.033 1.625 5.266 -0.1774 -0.9004 -0.2821 29324TIP3 OH244545 1.609 4.251 10.909 0.1987 -0.1156 0.0977 29324TIP3 H144546 1.564 4.194 10.971 0.8498 -0.7141 0.0329 29324TIP3 H244547 1.578 4.223 10.823 1.9307 -1.7139 -0.0778 29325TIP3 OH244548 0.461 0.016 4.766 0.1548 0.9447 0.0003 29325TIP3 H144549 0.478 0.034 4.674 0.7776 0.3186 -0.0136 29325TIP3 H244550 0.433 0.100 4.802 -4.6182 0.4207 -1.7086 29326TIP3 OH244551 0.507 4.438 1.954 -0.0616 0.0135 0.2223 29326TIP3 H144552 0.432 4.380 1.966 0.3630 -0.4740 0.5776 29326TIP3 H244553 0.563 4.392 1.892 0.3681 -0.0483 0.6499 29327TIP3 OH244554 10.244 6.558 1.199 0.0988 -0.3162 -0.0439 29327TIP3 H144555 10.320 6.614 1.218 -0.1204 0.6850 -1.9312 29327TIP3 H244556 10.171 6.619 1.192 -0.1995 -0.8379 -1.8792 29328TIP3 OH244557 5.537 0.530 11.300 0.3268 -0.4818 -0.3387 29328TIP3 H144558 5.488 0.510 11.380 0.2869 -0.9072 -0.4651 29328TIP3 H244559 5.482 0.593 11.253 1.6533 2.0359 1.2956 29329TIP3 OH244560 8.724 6.269 4.056 -0.0798 -0.0339 0.2543 29329TIP3 H144561 8.690 6.331 3.992 -2.6784 -2.9439 -1.4204 29329TIP3 H244562 8.800 6.229 4.013 -0.0601 0.0729 0.1908 29330TIP3 OH244563 10.265 1.431 2.844 0.1358 -0.0620 -0.6944 29330TIP3 H144564 10.207 1.414 2.919 0.8784 0.8413 0.1164 29330TIP3 H244565 10.353 1.419 2.880 0.4952 0.0701 -1.5195 29331TIP3 OH244566 7.691 8.479 12.433 0.4588 0.0512 -0.3620 29331TIP3 H144567 7.630 8.484 12.506 1.8855 1.7899 0.7914 29331TIP3 H244568 7.637 8.496 12.356 -1.5502 -4.1168 -0.1573 29332TIP3 OH244569 0.611 8.970 3.651 1.0082 0.3519 -0.1214 29332TIP3 H144570 0.558 8.919 3.590 0.8163 -0.7375 0.9255 29332TIP3 H244571 0.592 9.061 3.629 -0.7182 -0.0156 -0.2703 29333TIP3 OH244572 3.793 0.045 11.438 -0.3168 -0.1104 -0.1147 29333TIP3 H144573 3.792 0.105 11.513 0.9554 -0.1403 -0.0578 29333TIP3 H244574 3.718 0.072 11.385 -1.5518 -0.4019 1.3983 29334TIP3 OH244575 0.878 8.174 5.000 0.3018 -0.3510 -0.1221 29334TIP3 H144576 0.914 8.086 5.001 0.9528 -0.1342 2.4427 29334TIP3 H244577 0.952 8.230 4.973 1.0797 -0.2336 2.0889 29335TIP3 OH244578 5.508 3.725 0.460 0.0214 0.2022 -0.4614 29335TIP3 H144579 5.421 3.740 0.424 0.4217 -0.5053 -1.8067 29335TIP3 H244580 5.556 3.806 0.443 -0.5031 0.7695 0.7186 29336TIP3 OH244581 5.987 0.793 4.013 -0.2036 0.3636 0.0150 29336TIP3 H144582 5.963 0.879 3.979 1.6463 0.4728 -1.1453 29336TIP3 H244583 5.916 0.735 3.985 -1.4892 1.4894 0.8407 29337TIP3 OH244584 4.403 5.942 1.816 0.1021 0.1817 -0.1306 29337TIP3 H144585 4.315 5.958 1.782 0.2720 -0.2537 -0.7941 29337TIP3 H244586 4.405 5.847 1.831 0.8850 -0.0142 -1.3645 29338TIP3 OH244587 2.494 3.264 10.590 0.9511 -0.2755 -0.2837 29338TIP3 H144588 2.434 3.286 10.662 -2.3886 -1.7117 -2.3823 29338TIP3 H244589 2.511 3.348 10.547 -0.1192 0.1100 0.0042 29339TIP3 OH244590 8.292 6.362 3.701 -0.3156 0.4471 -0.3551 29339TIP3 H144591 8.352 6.288 3.698 -0.5418 0.1054 1.8441 29339TIP3 H244592 8.342 6.432 3.742 -0.8638 0.7129 -0.1323 29340TIP3 OH244593 8.647 0.865 1.724 -0.0531 0.1254 -0.2807 29340TIP3 H144594 8.604 0.940 1.766 -1.1011 0.1862 -1.3986 29340TIP3 H244595 8.657 0.892 1.632 -0.7513 -1.2115 -0.7807 29341TIP3 OH244596 11.255 2.521 3.683 -1.1326 -0.7003 -0.4169 29341TIP3 H144597 11.228 2.603 3.641 -3.3299 -0.7371 0.7542 29341TIP3 H244598 11.341 2.541 3.721 -1.8856 1.3151 0.3836 29342TIP3 OH244599 0.227 10.492 2.214 -0.0845 0.1886 -0.4685 29342TIP3 H144600 0.221 10.481 2.119 0.1840 -1.7297 -0.3123 29342TIP3 H244601 0.308 10.542 2.228 0.4159 -0.3805 -1.2362 29343TIP3 OH244602 8.773 4.568 11.970 0.6514 0.4844 0.2808 29343TIP3 H144603 8.743 4.604 11.886 0.9317 -1.6783 -0.8286 29343TIP3 H244604 8.846 4.624 11.995 1.3782 0.4859 -1.6024 29344TIP3 OH244605 10.057 11.215 1.208 -0.1668 0.7087 0.2710 29344TIP3 H144606 10.144 11.190 1.177 -0.7361 0.0055 -0.8073 29344TIP3 H244607 9.998 11.188 1.138 -1.3080 0.7617 1.1872 29345TIP3 OH244608 8.719 11.083 2.466 0.0529 0.3248 -0.0535 29345TIP3 H144609 8.638 11.037 2.487 0.0796 0.3977 0.2081 29345TIP3 H244610 8.691 11.157 2.411 -0.3218 1.5795 1.7514 29346TIP3 OH244611 4.369 5.651 2.526 -0.1643 -0.0655 1.2476 29346TIP3 H144612 4.323 5.732 2.505 -0.8166 -0.6041 0.5449 29346TIP3 H244613 4.306 5.600 2.575 -0.7204 -1.2319 -0.5858 29347TIP3 OH244614 0.081 7.095 11.585 0.5791 0.2654 -0.0720 29347TIP3 H144615 0.088 7.008 11.546 -0.3359 -0.0045 0.3338 29347TIP3 H244616 0.142 7.149 11.534 1.1636 -0.6059 -0.3243 29348TIP3 OH244617 9.588 3.683 10.407 -0.1494 -0.3947 0.8445 29348TIP3 H144618 9.515 3.745 10.405 -0.7020 -0.9850 1.6365 29348TIP3 H244619 9.546 3.598 10.422 0.6334 -0.8750 0.3490 29349TIP3 OH244620 5.473 11.322 0.962 0.5392 0.0623 0.1521 29349TIP3 H144621 5.540 11.374 0.918 -0.1670 -0.4342 -1.5657 29349TIP3 H244622 5.422 11.387 1.011 1.2604 0.6402 0.1658 29350TIP3 OH244623 5.540 5.049 1.083 -0.1704 -0.2269 -0.3224 29350TIP3 H144624 5.513 5.042 1.174 0.3681 0.5663 -0.0902 29350TIP3 H244625 5.499 5.130 1.052 0.3200 -0.0585 -0.5406 29351TIP3 OH244626 9.981 2.977 13.514 -0.3043 0.4044 -0.3108 29351TIP3 H144627 10.004 3.041 13.447 -0.9751 1.1971 0.1938 29351TIP3 H244628 9.893 2.949 13.492 -0.3462 0.3126 -0.0345 29352TIP3 OH244629 8.938 10.309 2.927 -0.3002 0.7392 -0.1708 29352TIP3 H144630 8.874 10.249 2.965 -0.6505 0.3986 -1.2584 29352TIP3 H244631 9.012 10.253 2.902 -0.0592 0.9651 0.0229 29353TIP3 OH244632 4.200 3.197 3.252 -0.1694 0.6305 -0.0149 29353TIP3 H144633 4.264 3.261 3.220 0.1895 -1.0932 -3.0628 29353TIP3 H244634 4.159 3.241 3.327 4.2531 1.9648 1.9753 29354TIP3 OH244635 2.135 3.524 1.746 0.9220 0.0507 -0.0286 29354TIP3 H144636 2.080 3.453 1.715 -0.1764 0.6832 0.4050 29354TIP3 H244637 2.074 3.592 1.773 1.7829 -0.0698 2.6042 29355TIP3 OH244638 7.100 4.241 12.720 0.0451 -0.5292 -0.3422 29355TIP3 H144639 7.059 4.248 12.634 -1.5495 -1.9854 0.2358 29355TIP3 H244640 7.086 4.326 12.761 -2.5115 -0.9697 -0.1608 29356TIP3 OH244641 0.460 2.251 1.681 -0.1665 0.1066 -0.6075 29356TIP3 H144642 0.511 2.240 1.762 0.6100 0.2955 -1.0602 29356TIP3 H244643 0.480 2.340 1.652 0.2333 -0.2507 -1.4606 29357TIP3 OH244644 8.348 8.155 3.598 0.0517 -0.0723 0.1474 29357TIP3 H144645 8.419 8.211 3.627 1.4972 -2.0066 0.5699 29357TIP3 H244646 8.319 8.110 3.677 -1.2551 0.2238 -0.1301 29358TIP3 OH244647 6.892 0.428 3.857 0.6905 0.2139 0.1949 29358TIP3 H144648 6.836 0.374 3.801 -0.3863 0.8398 0.6409 29358TIP3 H244649 6.884 0.516 3.820 2.1993 0.1568 -0.3451 29359TIP3 OH244650 5.113 4.517 0.263 0.0854 -0.7266 0.1837 29359TIP3 H144651 5.130 4.426 0.286 1.7302 0.0315 2.2316 29359TIP3 H244652 5.106 4.563 0.347 -1.7453 0.9068 -0.7653 29360TIP3 OH244653 4.490 2.293 4.550 0.7344 -0.4317 0.2443 29360TIP3 H144654 4.567 2.349 4.554 0.1094 0.7125 -2.1209 29360TIP3 H244655 4.432 2.328 4.618 1.1338 0.5672 0.0929 29361TIP3 OH244656 10.743 10.317 1.847 0.3684 -0.4812 0.1610 29361TIP3 H144657 10.784 10.358 1.924 -0.4198 1.8648 -0.5951 29361TIP3 H244658 10.695 10.242 1.883 2.9777 -1.7184 1.4290 29362TIP3 OH244659 7.589 0.494 0.717 0.9461 -0.0537 -0.4524 29362TIP3 H144660 7.673 0.521 0.755 0.3524 3.3857 -1.3248 29362TIP3 H244661 7.524 0.550 0.758 -0.5397 -0.6249 -1.9019 29363TIP3 OH244662 7.651 9.902 3.404 -0.1636 0.1415 0.3176 29363TIP3 H144663 7.733 9.873 3.364 -0.1447 0.4557 0.1242 29363TIP3 H244664 7.677 9.964 3.472 -0.2776 0.7946 -0.2294 29364TIP3 OH244665 7.689 9.019 12.328 -0.4325 0.4073 -0.2211 29364TIP3 H144666 7.640 8.937 12.317 -0.9994 0.7972 -0.6366 29364TIP3 H244667 7.739 9.006 12.409 -0.8875 -0.1640 -0.0219 29365TIP3 OH244668 0.142 8.049 2.941 0.1974 0.2241 0.2767 29365TIP3 H144669 0.231 8.019 2.925 -0.4259 -0.7375 -1.6080 29365TIP3 H244670 0.093 7.969 2.961 -0.5446 0.5514 -0.2082 29366TIP3 OH244671 2.736 10.464 2.339 -0.3257 -0.7087 -0.2383 29366TIP3 H144672 2.799 10.474 2.267 -1.1135 -0.6973 -0.9314 29366TIP3 H244673 2.767 10.525 2.406 -0.4929 0.4804 -1.2117 29367TIP3 OH244674 2.036 10.759 2.950 0.2545 -0.0445 0.0969 29367TIP3 H144675 1.967 10.700 2.919 -1.0980 1.3700 0.2852 29367TIP3 H244676 2.086 10.781 2.871 -1.7503 1.7108 -0.7907 29368TIP3 OH244677 3.506 8.589 13.557 0.0924 0.0372 0.0670 29368TIP3 H144678 3.499 8.518 13.620 1.4462 -0.3111 -0.1449 29368TIP3 H244679 3.461 8.557 13.479 -1.5101 0.4359 0.7987 29369TIP3 OH244680 7.737 6.957 4.526 0.2709 -0.7281 -0.2218 29369TIP3 H144681 7.702 7.043 4.502 0.3012 -0.4922 0.5734 29369TIP3 H244682 7.823 6.974 4.564 0.2114 -1.0967 0.0898 29370TIP3 OH244683 4.030 5.755 3.094 -0.0455 0.2598 -0.5010 29370TIP3 H144684 4.013 5.833 3.041 -1.1366 0.1698 -0.2999 29370TIP3 H244685 4.121 5.732 3.073 -0.5953 -0.1028 -2.7389 29371TIP3 OH244686 5.193 5.039 13.054 -0.4888 0.4268 0.2276 29371TIP3 H144687 5.120 5.090 13.087 -0.5283 -0.4877 1.6349 29371TIP3 H244688 5.169 4.948 13.072 0.7256 0.0752 0.1624 29372TIP3 OH244689 7.596 10.009 12.462 0.3641 0.8451 -0.2193 29372TIP3 H144690 7.691 10.009 12.447 0.1901 0.5443 -1.4225 29372TIP3 H244691 7.585 10.055 12.545 1.5356 1.2077 -0.2455 29373TIP3 OH244692 8.493 7.397 3.500 -0.2627 0.7559 0.1473 29373TIP3 H144693 8.574 7.403 3.450 -0.5337 1.8209 -0.1858 29373TIP3 H244694 8.521 7.399 3.591 0.2027 -0.7784 0.0607 29374TIP3 OH244695 3.161 1.830 2.077 0.8622 0.4494 -0.0416 29374TIP3 H144696 3.239 1.807 2.127 1.1368 -1.5742 -1.3237 29374TIP3 H244697 3.129 1.747 2.041 -2.1312 1.1219 0.7492 29375TIP3 OH244698 4.744 2.922 0.458 -0.3170 -0.6822 -0.1591 29375TIP3 H144699 4.836 2.946 0.457 -0.0636 -1.4537 1.3003 29375TIP3 H244700 4.743 2.831 0.488 -1.6016 -0.1931 1.4870 29376TIP3 OH244701 8.140 3.818 0.823 0.1923 -0.3386 0.5305 29376TIP3 H144702 8.220 3.862 0.850 -0.3671 0.3273 1.1247 29376TIP3 H244703 8.162 3.780 0.737 1.3812 -0.8556 1.0332 29377TIP3 OH244704 4.793 4.682 3.666 0.2749 0.6420 -0.4166 29377TIP3 H144705 4.712 4.733 3.658 -1.0795 -1.5033 -1.6568 29377TIP3 H244706 4.840 4.700 3.584 -0.6291 -0.6560 -1.2730 29378TIP3 OH244707 8.630 1.173 4.683 -0.1966 0.1333 0.5707 29378TIP3 H144708 8.676 1.181 4.767 -0.6133 1.2237 0.7021 29378TIP3 H244709 8.635 1.260 4.644 0.0153 -0.3646 -0.5610 29379TIP3 OH244710 10.454 10.348 2.826 0.0031 0.1602 -0.2839 29379TIP3 H144711 10.530 10.374 2.775 -0.1281 -0.7169 -0.9378 29379TIP3 H244712 10.466 10.392 2.910 -0.1246 2.1711 -1.2609 29380TIP3 OH244713 7.216 10.588 10.804 -0.4875 0.5783 0.2936 29380TIP3 H144714 7.248 10.670 10.766 0.3870 1.0499 1.9847 29380TIP3 H244715 7.223 10.600 10.898 -0.6728 -1.3194 0.5927 29381TIP3 OH244716 8.404 7.330 1.864 0.6075 0.0960 0.0926 29381TIP3 H144717 8.457 7.401 1.827 -1.3497 2.3769 1.3477 29381TIP3 H244718 8.316 7.367 1.871 -0.5100 -2.4656 0.9381 29382TIP3 OH244719 2.245 10.058 13.594 0.8226 0.3063 -1.0861 29382TIP3 H144720 2.275 10.046 13.684 0.6560 1.6077 -0.8303 29382TIP3 H244721 2.215 9.972 13.566 0.5228 -0.0374 0.2438 29383TIP3 OH244722 0.413 0.283 11.309 -0.4324 0.7720 0.1543 29383TIP3 H144723 0.456 0.321 11.386 -0.9118 -2.2544 2.1073 29383TIP3 H244724 0.326 0.322 11.308 -0.0254 1.7166 0.4248 29384TIP3 OH244725 1.454 7.929 1.223 0.4487 -0.2695 0.1036 29384TIP3 H144726 1.392 7.987 1.179 1.1416 -1.0780 -2.1313 29384TIP3 H244727 1.413 7.843 1.220 0.8944 -0.4900 0.2331 29385TIP3 OH244728 4.862 7.237 3.795 -0.2408 0.4549 -0.4524 29385TIP3 H144729 4.909 7.316 3.769 -0.6507 0.4729 -1.1709 29385TIP3 H244730 4.928 7.168 3.793 0.1256 0.7699 0.2017 29386TIP3 OH244731 9.056 3.263 5.146 0.4615 0.7151 -0.1225 29386TIP3 H144732 9.140 3.257 5.190 0.9332 -0.0797 -1.0816 29386TIP3 H244733 9.071 3.225 5.059 -1.3780 -1.5240 0.4127 29387TIP3 OH244734 11.600 6.215 12.487 -0.3778 -0.3654 -0.3313 29387TIP3 H144735 11.556 6.275 12.428 -1.9223 -0.7516 0.3609 29387TIP3 H244736 11.589 6.129 12.447 -2.1433 -0.7404 0.8343 29388TIP3 OH244737 7.994 2.847 11.520 0.3101 -0.1006 -0.3950 29388TIP3 H144738 7.979 2.923 11.464 0.4910 1.1789 1.2284 29388TIP3 H244739 7.907 2.815 11.541 0.2457 -1.2813 -2.2384 29389TIP3 OH244740 3.872 9.459 13.498 0.2092 -0.2259 0.2739 29389TIP3 H144741 3.841 9.461 13.589 0.0311 -0.1889 0.2128 29389TIP3 H244742 3.827 9.384 13.459 1.1880 -0.9642 0.5340 29390TIP3 OH244743 9.788 2.199 1.324 0.6220 0.5982 0.1395 29390TIP3 H144744 9.781 2.132 1.393 0.7923 -0.6478 -1.0031 29390TIP3 H244745 9.727 2.169 1.256 -0.3005 2.3498 0.1522 29391TIP3 OH244746 8.915 3.889 2.319 -0.2578 -0.3438 -0.5531 29391TIP3 H144747 8.832 3.900 2.364 0.6066 -0.6272 1.1932 29391TIP3 H244748 8.895 3.907 2.227 -2.1140 0.1372 -0.0983 29392TIP3 OH244749 7.724 2.550 1.501 0.0252 0.1836 0.1537 29392TIP3 H144750 7.756 2.485 1.438 -0.9131 0.1215 -0.2837 29392TIP3 H244751 7.738 2.510 1.587 -0.3218 -0.5079 -0.1007 29393TIP3 OH244752 9.968 10.747 1.612 0.4060 -0.4732 -0.3781 29393TIP3 H144753 9.885 10.707 1.636 -0.9116 1.7832 -0.8797 29393TIP3 H244754 10.005 10.688 1.546 -2.5713 0.1628 -2.8882 29394TIP3 OH244755 0.430 4.843 4.520 -0.1242 -0.1382 0.7566 29394TIP3 H144756 0.465 4.930 4.539 -2.5486 1.0112 0.3945 29394TIP3 H244757 0.454 4.827 4.429 1.3757 -0.4206 1.1808 29395TIP3 OH244758 10.964 3.123 3.889 0.8215 0.4579 0.2620 29395TIP3 H144759 10.995 3.048 3.838 -0.5564 -0.6299 0.9601 29395TIP3 H244760 10.914 3.175 3.826 2.1468 1.0537 -0.3313 29396TIP3 OH244761 6.417 10.944 11.438 0.1729 -0.0503 0.5224 29396TIP3 H144762 6.358 10.901 11.500 0.9793 0.4563 1.6729 29396TIP3 H244763 6.464 11.010 11.490 1.3530 -0.0576 -0.4727 29397TIP3 OH244764 10.600 0.289 10.366 -0.2499 -0.1485 -0.5705 29397TIP3 H144765 10.565 0.259 10.450 3.1024 -2.0127 0.3694 29397TIP3 H244766 10.668 0.353 10.390 1.0361 -0.9952 -1.7650 29398TIP3 OH244767 1.833 3.646 10.957 0.3432 -0.1569 -0.1168 29398TIP3 H144768 1.769 3.717 10.967 0.4032 -0.3072 1.6873 29398TIP3 H244769 1.903 3.668 11.020 0.4632 -1.6933 0.3305 29399TIP3 OH244770 3.032 6.726 2.552 -0.1008 -0.3168 -0.4760 29399TIP3 H144771 3.116 6.681 2.549 0.5268 0.1231 4.2233 29399TIP3 H244772 3.055 6.819 2.552 -0.5989 -0.1865 0.2991 29400TIP3 OH244773 9.534 5.228 10.267 -0.1949 -0.3116 0.0572 29400TIP3 H144774 9.625 5.209 10.290 -0.4839 -2.7238 -0.5193 29400TIP3 H244775 9.487 5.225 10.350 -0.1131 -1.6873 0.0801 29401TIP3 OH244776 10.979 1.962 5.101 -0.2948 -0.8957 -0.1918 29401TIP3 H144777 11.021 2.021 5.163 1.9178 -1.7848 -0.7547 29401TIP3 H244778 11.003 1.874 5.132 -1.3407 -1.4416 -0.8561 29402TIP3 OH244779 11.281 1.203 4.475 0.1930 0.3008 -0.0782 29402TIP3 H144780 11.320 1.253 4.547 -0.5346 0.9827 -0.1524 29402TIP3 H244781 11.330 1.121 4.475 0.1238 0.2252 1.2843 29403TIP3 OH244782 6.792 10.090 1.991 -0.1453 0.2660 -0.4604 29403TIP3 H144783 6.775 10.099 1.897 -1.4092 -0.5858 -0.3307 29403TIP3 H244784 6.706 10.101 2.032 0.5418 1.6580 0.6966 29404TIP3 OH244785 4.851 5.858 2.391 0.6238 -0.0555 0.5621 29404TIP3 H144786 4.862 5.816 2.476 -0.0447 1.1814 1.2993 29404TIP3 H244787 4.898 5.802 2.330 1.5049 -0.7375 1.8161 29405TIP3 OH244788 7.205 2.876 4.387 0.2832 0.3475 -0.6544 29405TIP3 H144789 7.208 2.959 4.435 -0.6386 -0.2692 0.4874 29405TIP3 H244790 7.225 2.901 4.296 -0.7838 1.9429 -0.4873 29406TIP3 OH244791 9.361 11.505 3.155 -0.0242 -0.2533 -0.1309 29406TIP3 H144792 9.369 11.529 3.248 -0.6240 -0.6152 0.0168 29406TIP3 H244793 9.442 11.459 3.135 1.2319 1.9311 -0.4481 29407TIP3 OH244794 10.783 3.888 10.623 0.4466 -0.5525 0.2271 29407TIP3 H144795 10.791 3.877 10.528 -2.3777 -0.3240 -0.1106 29407TIP3 H244796 10.840 3.962 10.643 1.5401 -0.9623 -1.1663 29408TIP3 OH244797 1.605 0.415 3.924 -0.2841 -0.4461 0.0783 29408TIP3 H144798 1.609 0.319 3.922 1.9630 -0.4599 1.5646 29408TIP3 H244799 1.568 0.436 4.010 -0.6637 0.0440 -0.1960 29409TIP3 OH244800 6.509 10.756 3.113 -0.1766 0.3811 -0.0412 29409TIP3 H144801 6.435 10.767 3.172 2.4041 1.7382 3.2595 29409TIP3 H244802 6.492 10.817 3.042 -2.3310 0.3894 0.4144 29410TIP3 OH244803 1.302 7.059 12.927 -0.1973 -0.1490 0.5655 29410TIP3 H144804 1.211 7.035 12.908 -0.1476 -0.4726 0.7316 29410TIP3 H244805 1.297 7.151 12.953 -0.3913 0.0314 -0.0758 29411TIP3 OH244806 10.933 0.039 2.620 -0.0129 -0.3273 -0.2548 29411TIP3 H144807 10.934 0.115 2.678 1.4575 -0.5277 0.0215 29411TIP3 H244808 10.857 -0.012 2.650 -0.6670 0.7251 -0.0626 29412TIP3 OH244809 9.187 0.594 11.390 -0.3034 0.3001 0.6320 29412TIP3 H144810 9.154 0.555 11.471 2.1553 -1.2463 0.9635 29412TIP3 H244811 9.160 0.533 11.321 2.0456 -1.1935 0.9513 29413TIP3 OH244812 1.722 4.430 2.481 -0.5121 0.1356 0.1515 29413TIP3 H144813 1.789 4.409 2.416 -0.2433 0.5047 0.3073 29413TIP3 H244814 1.701 4.345 2.521 -0.1490 0.0129 0.0916 29414TIP3 OH244815 4.321 1.466 2.544 0.6292 -0.4933 0.0434 29414TIP3 H144816 4.329 1.382 2.500 1.4357 0.1126 -1.0144 29414TIP3 H244817 4.383 1.523 2.499 -2.7892 1.8829 -2.1860 29415TIP3 OH244818 8.710 6.540 3.225 -0.1019 -0.0377 -0.2169 29415TIP3 H144819 8.697 6.632 3.202 1.4362 0.0989 -0.6102 29415TIP3 H244820 8.755 6.502 3.150 0.9471 -0.6631 0.6997 29416TIP3 OH244821 10.988 1.928 4.753 0.4024 0.4799 0.0338 29416TIP3 H144822 10.971 1.993 4.821 0.7126 -1.0169 1.6058 29416TIP3 H244823 10.904 1.884 4.741 0.5283 0.2547 -0.0248 29417TIP3 OH244824 0.266 9.743 10.445 0.4638 -0.0323 0.1558 29417TIP3 H144825 0.305 9.827 10.469 1.2663 0.0900 -1.4305 29417TIP3 H244826 0.228 9.758 10.359 3.1581 -1.9793 -1.5127 29418TIP3 OH244827 9.249 5.303 10.837 0.0678 0.1172 0.1473 29418TIP3 H144828 9.177 5.334 10.891 1.5703 -0.1324 2.4479 29418TIP3 H244829 9.289 5.233 10.889 2.5060 0.8814 -0.5687 29419TIP3 OH244830 11.088 2.611 1.719 -0.4610 0.6225 0.4562 29419TIP3 H144831 11.097 2.695 1.764 1.0488 -0.0113 1.3911 29419TIP3 H244832 11.125 2.627 1.632 0.5549 0.7323 0.8988 29420TIP3 OH244833 3.422 1.330 0.980 0.2558 0.5518 -0.3458 29420TIP3 H144834 3.435 1.422 0.957 0.3496 0.6857 0.2233 29420TIP3 H244835 3.440 1.326 1.074 -5.0984 1.0469 1.0331 29421TIP3 OH244836 10.494 0.706 13.259 0.2537 0.0843 0.3483 29421TIP3 H144837 10.404 0.677 13.249 -0.0672 1.0412 0.3604 29421TIP3 H244838 10.536 0.688 13.175 -0.9760 3.1096 -1.0506 29422TIP3 OH244839 1.810 11.085 10.960 -0.2050 -0.7271 -0.7232 29422TIP3 H144840 1.901 11.108 10.945 -0.1284 -0.0103 0.6797 29422TIP3 H244841 1.760 11.159 10.927 -0.1329 -0.0299 0.6597 29423TIP3 OH244842 1.600 5.760 1.914 -0.5382 0.1599 0.2671 29423TIP3 H144843 1.611 5.693 1.982 -1.6091 -1.3716 -0.9637 29423TIP3 H244844 1.642 5.722 1.836 0.9844 2.0219 0.0993 29424TIP3 OH244845 2.965 4.037 4.183 0.5907 0.0500 -0.3638 29424TIP3 H144846 3.005 4.124 4.184 1.2027 -0.2327 -0.3388 29424TIP3 H244847 2.881 4.051 4.138 0.4420 0.7547 0.1014 29425TIP3 OH244848 0.352 5.288 3.168 -0.2322 -0.6370 0.3019 29425TIP3 H144849 0.411 5.293 3.092 -1.6893 1.6440 -0.7905 29425TIP3 H244850 0.321 5.197 3.168 0.9368 -1.0745 -0.9429 29426TIP3 OH244851 1.772 7.904 12.367 -0.8455 0.0479 0.2815 29426TIP3 H144852 1.842 7.959 12.330 0.0500 0.1101 1.9878 29426TIP3 H244853 1.795 7.815 12.342 -0.6424 0.1488 0.1077 29427TIP3 OH244854 1.428 5.594 0.162 -0.4188 0.3200 -0.1087 29427TIP3 H144855 1.413 5.672 0.215 -0.0420 0.5557 -0.3458 29427TIP3 H244856 1.515 5.606 0.125 -0.0951 -0.5227 0.3644 29428TIP3 OH244857 10.436 4.650 1.455 0.2006 -0.0115 -0.4502 29428TIP3 H144858 10.488 4.614 1.383 0.5060 1.9074 -1.2434 29428TIP3 H244859 10.419 4.740 1.429 -0.5133 0.4392 1.4591 29429TIP3 OH244860 5.110 9.032 13.053 -0.5833 0.1916 -0.5917 29429TIP3 H144861 5.187 9.045 12.997 0.9737 -1.3907 1.0284 29429TIP3 H244862 5.094 8.938 13.050 0.1205 -0.1026 2.2003 29430TIP3 OH244863 2.509 7.544 2.408 0.1357 -0.1306 0.2681 29430TIP3 H144864 2.476 7.470 2.358 1.8938 0.3654 -1.7763 29430TIP3 H244865 2.430 7.591 2.435 -0.9453 -0.9310 -1.3096 29431TIP3 OH244866 9.646 2.376 4.155 0.2268 0.2819 0.1906 29431TIP3 H144867 9.634 2.458 4.108 -1.7911 -0.5365 -0.8424 29431TIP3 H244868 9.678 2.315 4.089 -0.9181 -0.4223 0.2602 29432TIP3 OH244869 0.874 8.579 12.572 -0.6590 0.2555 0.5063 29432TIP3 H144870 0.936 8.648 12.551 -0.2021 0.0411 1.1298 29432TIP3 H244871 0.921 8.522 12.632 -1.8633 0.7586 1.9838 29433TIP3 OH244872 7.776 6.806 0.168 -0.6583 -0.3416 0.3645 29433TIP3 H144873 7.714 6.810 0.095 0.0272 1.9795 -0.1809 29433TIP3 H244874 7.735 6.857 0.237 -0.4933 -1.0001 0.9562 29434TIP3 OH244875 2.156 11.610 3.185 0.0063 -0.2589 0.0886 29434TIP3 H144876 2.192 11.526 3.159 -0.8003 -0.9685 1.1889 29434TIP3 H244877 2.103 11.591 3.262 -1.4066 1.0063 -0.5125 29435TIP3 OH244878 1.552 3.333 2.195 0.2835 0.0012 -0.3592 29435TIP3 H144879 1.510 3.364 2.274 0.8341 -3.5242 1.5111 29435TIP3 H244880 1.480 3.309 2.136 -0.3819 -2.1976 1.2218 29436TIP3 OH244881 10.283 2.320 10.969 0.6004 -0.2725 0.7291 29436TIP3 H144882 10.253 2.358 10.887 0.4787 -1.7348 0.0620 29436TIP3 H244883 10.281 2.225 10.954 4.4684 -0.5535 0.9913 29437TIP3 OH244884 0.173 5.057 0.955 -0.0341 0.1297 -0.3862 29437TIP3 H144885 0.219 4.991 1.007 -0.5415 0.7840 0.9566 29437TIP3 H244886 0.236 5.128 0.945 -1.0002 1.5585 2.5032 29438TIP3 OH244887 4.142 7.857 13.192 0.1306 0.4116 0.2294 29438TIP3 H144888 4.229 7.877 13.156 0.5978 0.7015 1.4490 29438TIP3 H244889 4.106 7.942 13.216 -0.4740 0.2848 -0.2161 29439TIP3 OH244890 10.160 5.955 3.288 -0.4559 0.1897 0.1421 29439TIP3 H144891 10.188 5.888 3.225 0.9596 0.6644 0.2146 29439TIP3 H244892 10.099 5.910 3.346 1.4360 -1.4573 0.9920 29440TIP3 OH244893 6.297 2.287 0.544 0.2444 -0.2121 -0.0790 29440TIP3 H144894 6.314 2.247 0.459 1.7967 -0.0089 0.1092 29440TIP3 H244895 6.337 2.227 0.607 3.1358 1.8179 0.1775 29441TIP3 OH244896 5.359 5.426 4.865 0.9162 0.1248 0.1340 29441TIP3 H144897 5.293 5.496 4.856 1.2982 0.2122 -3.6311 29441TIP3 H244898 5.307 5.347 4.879 -0.0282 0.3265 -1.8533 29442TIP3 OH244899 0.887 7.660 9.564 0.0629 0.4622 0.3977 29442TIP3 H144900 0.963 7.676 9.620 1.1780 -0.3435 -0.8421 29442TIP3 H244901 0.878 7.739 9.512 -0.5712 0.9456 1.2085 29443TIP3 OH244902 9.237 2.359 11.303 -0.1828 0.6248 0.0258 29443TIP3 H144903 9.310 2.342 11.363 0.2578 1.3045 -0.2972 29443TIP3 H244904 9.203 2.273 11.280 1.1634 0.2374 -0.6013 29444TIP3 OH244905 10.948 7.298 3.444 0.2046 -0.1015 0.4390 29444TIP3 H144906 10.858 7.297 3.477 0.6660 1.3392 1.8710 29444TIP3 H244907 10.979 7.209 3.455 -0.2596 -0.0704 2.3247 29445TIP3 OH244908 8.386 9.862 2.251 -0.0930 0.0927 -0.2923 29445TIP3 H144909 8.337 9.879 2.332 1.1629 -0.5844 0.6480 29445TIP3 H244910 8.373 9.940 2.198 -0.5389 0.7658 0.7820 29446TIP3 OH244911 6.133 4.730 4.696 0.5074 0.0904 -0.4853 29446TIP3 H144912 6.154 4.813 4.737 0.0181 -0.5958 1.2581 29446TIP3 H244913 6.189 4.666 4.740 -1.2328 -0.9254 0.3608 29447TIP3 OH244914 10.480 5.036 3.765 0.2331 -0.0610 -0.4482 29447TIP3 H144915 10.457 5.096 3.837 -0.5223 0.2427 -0.9294 29447TIP3 H244916 10.407 5.044 3.703 0.7852 -0.4579 -1.1630 29448TIP3 OH244917 0.532 9.620 0.279 -0.0127 -0.7502 -0.3016 29448TIP3 H144918 0.526 9.703 0.326 -0.1114 -0.7458 -0.3224 29448TIP3 H244919 0.476 9.560 0.329 -0.3215 -0.6775 -0.5603 29449TIP3 OH244920 4.681 10.285 3.964 0.2002 0.1157 -0.5369 29449TIP3 H144921 4.697 10.378 3.982 -1.9190 0.1168 1.9764 29449TIP3 H244922 4.606 10.285 3.904 -0.4082 0.0687 0.2039 29450TIP3 OH244923 6.793 3.709 0.873 0.2742 -0.1007 -0.1241 29450TIP3 H144924 6.826 3.625 0.839 -0.3450 -0.2897 -0.2662 29450TIP3 H244925 6.807 3.704 0.967 0.0412 -0.4548 -0.1071 29451TIP3 OH244926 9.366 4.192 0.339 -0.0054 -0.5754 -1.0140 29451TIP3 H144927 9.297 4.157 0.396 -1.1781 0.0780 -1.9907 29451TIP3 H244928 9.442 4.198 0.395 -0.5763 -1.8623 -0.0378 29452TIP3 OH244929 7.876 10.216 13.476 -0.3249 -0.0499 0.0252 29452TIP3 H144930 7.925 10.242 13.398 0.7193 -1.3875 0.2058 29452TIP3 H244931 7.942 10.205 13.544 -0.8184 -2.0241 0.2314 29453TIP3 OH244932 11.053 4.445 4.744 0.5143 0.2772 -0.4466 29453TIP3 H144933 10.960 4.467 4.754 0.4603 0.1168 -0.6033 29453TIP3 H244934 11.078 4.410 4.830 0.1474 -0.7248 -0.7318 29454TIP3 OH244935 2.009 0.442 10.614 -0.2755 -0.3646 -0.0491 29454TIP3 H144936 2.060 0.430 10.694 -0.2186 -0.6718 -0.1304 29454TIP3 H244937 1.979 0.533 10.618 0.1126 -0.2425 0.0938 29455TIP3 OH244938 11.318 9.484 3.446 0.4430 -0.2809 -0.2869 29455TIP3 H144939 11.412 9.471 3.434 0.4310 -0.4221 -0.2220 29455TIP3 H244940 11.279 9.453 3.364 0.4213 -0.5821 -0.1634 29456TIP3 OH244941 0.373 5.744 2.316 0.4613 -0.2365 0.1306 29456TIP3 H144942 0.423 5.762 2.396 -2.3931 -0.2632 2.0567 29456TIP3 H244943 0.393 5.818 2.259 2.2561 0.0229 1.0139 29457TIP3 OH244944 2.343 6.183 12.311 0.0076 0.4443 -0.6100 29457TIP3 H144945 2.432 6.209 12.334 -0.7427 2.5462 0.1784 29457TIP3 H244946 2.353 6.129 12.233 1.9528 0.8077 -0.6642 29458TIP3 OH244947 2.965 9.169 4.322 -0.1424 -0.0359 0.0255 29458TIP3 H144948 2.914 9.089 4.307 -2.7645 1.1073 2.0266 29458TIP3 H244949 3.021 9.148 4.396 0.3375 -0.4514 -0.4409 29459TIP3 OH244950 1.398 5.714 2.122 0.2853 0.0113 0.2874 29459TIP3 H144951 1.346 5.788 2.091 1.4325 -0.1856 -2.3586 29459TIP3 H244952 1.456 5.752 2.188 -1.9037 0.5694 2.0215 29460TIP3 OH244953 1.099 8.114 0.290 0.2291 -0.8273 -0.0646 29460TIP3 H144954 1.152 8.162 0.226 0.5120 -1.9815 -0.7276 29460TIP3 H244955 1.147 8.123 0.372 0.4662 -0.3012 -0.2512 29461TIP3 OH244956 8.787 11.543 12.819 1.0530 0.1555 1.0263 29461TIP3 H144957 8.719 11.548 12.752 0.5786 -0.2485 1.4710 29461TIP3 H244958 8.869 11.533 12.769 0.6327 -0.9677 0.5127 29462TIP3 OH244959 4.154 4.879 3.878 -0.2940 -0.4666 0.2555 29462TIP3 H144960 4.160 4.973 3.860 -1.4669 0.2832 3.1918 29462TIP3 H244961 4.081 4.871 3.940 -1.0417 -3.4946 -0.8322 29463TIP3 OH244962 11.289 11.457 1.676 0.4172 0.2451 1.1533 29463TIP3 H144963 11.241 11.460 1.759 3.3108 -0.3763 3.0096 29463TIP3 H244964 11.232 11.406 1.618 -3.1560 3.2916 1.5511 29464TIP3 OH244965 2.273 4.140 0.633 -0.1645 0.3121 0.0996 29464TIP3 H144966 2.351 4.139 0.689 0.3548 -0.1474 -0.5968 29464TIP3 H244967 2.308 4.158 0.545 -0.7212 -0.8647 -0.3838 29465TIP3 OH244968 3.440 5.748 2.014 -0.2068 -0.2228 -0.5614 29465TIP3 H144969 3.535 5.751 2.023 -0.1889 2.2154 -0.9668 29465TIP3 H244970 3.425 5.757 1.920 -0.8309 3.2814 -0.2375 29466TIP3 OH244971 7.299 0.770 13.216 0.0659 0.3466 -0.0659 29466TIP3 H144972 7.294 0.793 13.123 0.8451 -2.6088 -0.9384 29466TIP3 H244973 7.207 0.767 13.244 -0.1346 2.5189 -0.3453 29467TIP3 OH244974 11.049 10.296 0.379 -0.5663 0.1716 -0.2842 29467TIP3 H144975 11.071 10.367 0.319 -1.1721 0.5556 -0.0479 29467TIP3 H244976 11.089 10.321 0.462 -2.4960 1.2648 0.3717 29468TIP3 OH244977 4.148 10.562 12.606 -0.2075 -0.0230 0.3372 29468TIP3 H144978 4.096 10.611 12.542 -1.0394 -1.1055 0.1535 29468TIP3 H244979 4.238 10.581 12.582 -0.5067 0.1466 -0.7443 29469TIP3 OH244980 10.609 5.956 1.725 0.3346 -0.5968 0.0872 29469TIP3 H144981 10.519 5.979 1.748 0.2843 0.6011 -1.1774 29469TIP3 H244982 10.603 5.915 1.639 1.1841 1.7778 -1.1991 29470TIP3 OH244983 0.524 10.286 0.523 0.4067 0.1654 -0.0399 29470TIP3 H144984 0.494 10.377 0.531 1.7172 0.6134 -0.0950 29470TIP3 H244985 0.551 10.262 0.611 -1.1548 -0.6366 0.2564 29471TIP3 OH244986 7.990 5.019 0.535 0.0273 -0.4975 -0.3058 29471TIP3 H144987 7.908 4.997 0.491 -0.9819 0.1941 1.1360 29471TIP3 H244988 8.029 4.934 0.555 -0.4130 -0.8431 -0.8507 29472TIP3 OH244989 7.563 5.093 2.378 -0.0309 0.4860 0.0962 29472TIP3 H144990 7.486 5.150 2.386 -1.7818 -1.1913 -3.0755 29472TIP3 H244991 7.619 5.139 2.316 0.0883 0.2421 0.0255 29473TIP3 OH244992 11.014 11.407 13.622 -0.0832 -0.1296 0.9244 29473TIP3 H144993 10.932 11.448 13.651 0.3015 -0.7791 3.0384 29473TIP3 H244994 11.050 11.469 13.559 -1.3533 0.9870 1.2465 29474TIP3 OH244995 10.985 0.406 0.885 0.2907 -0.1453 -0.0122 29474TIP3 H144996 11.013 0.373 0.970 -1.6500 2.5469 1.8328 29474TIP3 H244997 11.011 0.499 0.885 -0.2520 0.0670 -2.1354 29475TIP3 OH244998 10.475 3.000 1.354 -0.5812 -0.2650 -0.2370 29475TIP3 H144999 10.478 3.073 1.292 -2.4694 1.0331 1.0934 29475TIP3 H245000 10.436 2.928 1.304 0.2768 -0.0405 -1.2532 29476TIP3 OH245001 8.118 9.196 1.880 0.0111 -0.6920 0.0026 29476TIP3 H145002 8.077 9.183 1.794 -2.1499 0.9061 0.7025 29476TIP3 H245003 8.154 9.284 1.876 0.3946 -0.8201 0.5722 29477TIP3 OH245004 0.783 0.530 4.615 0.4059 -0.4954 0.1552 29477TIP3 H145005 0.717 0.469 4.647 0.9792 -1.1502 0.1092 29477TIP3 H245006 0.794 0.593 4.686 -1.6330 0.7711 -0.5481 29478TIP3 OH245007 9.571 1.218 3.269 -0.2384 0.3710 -0.1477 29478TIP3 H145008 9.598 1.170 3.348 -0.9976 0.0436 -0.0739 29478TIP3 H245009 9.475 1.212 3.270 -0.2868 0.9778 -0.7174 29479TIP3 OH245010 7.148 9.327 4.427 0.2007 -0.7102 -0.1018 29479TIP3 H145011 7.094 9.278 4.488 0.5158 -1.6846 -0.5718 29479TIP3 H245012 7.224 9.355 4.478 1.0583 -2.5366 -0.2514 29480TIP3 OH245013 6.727 9.422 1.438 0.0767 0.6884 -0.3340 29480TIP3 H145014 6.695 9.332 1.447 -1.4175 1.0179 -1.8770 29480TIP3 H245015 6.648 9.475 1.426 0.9291 2.2330 0.5318 29481TIP3 OH245016 8.373 10.958 13.164 0.0732 0.4724 -0.1529 29481TIP3 H145017 8.450 10.902 13.172 0.5528 1.3089 1.4790 29481TIP3 H245018 8.304 10.898 13.134 0.8784 -0.7003 0.2436 29482TIP3 OH245019 8.884 9.910 9.346 0.2573 0.2378 -0.0253 29482TIP3 H145020 8.857 9.897 9.255 -0.8482 -0.9374 0.4273 29482TIP3 H245021 8.880 10.004 9.360 1.0423 0.4851 -1.3577 29483TIP3 OH245022 0.076 9.813 2.572 0.0937 0.7226 0.1646 29483TIP3 H145023 -0.018 9.796 2.569 -0.2213 1.8867 2.0877 29483TIP3 H245024 0.102 9.817 2.480 -1.9288 1.4496 -0.4298 29484TIP3 OH245025 3.090 9.856 3.411 0.2699 0.0233 -0.2762 29484TIP3 H145026 3.161 9.797 3.387 -0.7794 -1.2459 -0.3722 29484TIP3 H245027 3.014 9.823 3.364 -1.3737 -1.2083 2.9237 29485TIP3 OH245028 8.131 7.387 2.341 0.3056 -0.3008 0.3376 29485TIP3 H145029 8.146 7.295 2.316 2.8673 0.1241 0.0208 29485TIP3 H245030 8.194 7.436 2.289 -0.2292 1.5406 1.3504 29486TIP3 OH245031 3.982 6.198 12.617 -0.5599 -0.1183 -0.0662 29486TIP3 H145032 3.947 6.113 12.590 2.4470 -1.0347 -1.5162 29486TIP3 H245033 4.056 6.213 12.559 0.6586 2.2564 1.9109 29487TIP3 OH245034 3.771 4.572 13.421 -0.3561 0.1327 -0.1487 29487TIP3 H145035 3.856 4.582 13.462 0.2625 0.2300 -1.3908 29487TIP3 H245036 3.752 4.478 13.426 -0.9626 0.3092 1.5695 29488TIP3 OH245037 2.737 10.026 10.791 0.0093 0.1742 0.6382 29488TIP3 H145038 2.781 10.095 10.741 -0.5775 -0.4301 -0.7473 29488TIP3 H245039 2.644 10.044 10.781 -0.1300 -0.3415 0.9774 29489TIP3 OH245040 7.215 0.972 0.570 0.2352 -0.1562 -0.0729 29489TIP3 H145041 7.162 1.011 0.500 -2.2276 -0.2673 1.5751 29489TIP3 H245042 7.195 0.879 0.565 0.9047 -0.3132 0.1116 29490TIP3 OH245043 5.507 2.098 10.420 0.5060 0.6744 0.9878 29490TIP3 H145044 5.574 2.030 10.420 -1.2689 -1.2010 0.0763 29490TIP3 H245045 5.550 2.175 10.384 1.6255 -1.1145 -1.8479 29491TIP3 OH245046 5.384 4.437 12.578 0.1190 0.1110 0.0019 29491TIP3 H145047 5.323 4.505 12.549 0.0146 -0.1548 -0.4086 29491TIP3 H245048 5.464 4.454 12.528 0.9038 1.3311 1.5524 29492TIP3 OH245049 0.119 8.055 9.441 -0.0945 0.4362 0.0523 29492TIP3 H145050 0.085 7.995 9.507 -1.5628 0.8799 -0.2477 29492TIP3 H245051 0.049 8.120 9.430 0.6158 1.0489 -1.0662 29493TIP3 OH245052 2.963 8.236 8.451 0.0612 0.0208 0.5336 29493TIP3 H145053 3.015 8.181 8.509 1.0731 -1.9628 -2.0464 29493TIP3 H245054 3.025 8.302 8.419 -0.5599 1.2778 1.8270 29494TIP3 OH245055 9.545 5.226 1.296 0.3341 -0.3909 0.0500 29494TIP3 H145056 9.605 5.285 1.343 -1.9403 1.2166 1.1076 29494TIP3 H245057 9.556 5.141 1.339 2.7039 -0.4905 -0.6114 29495TIP3 OH245058 6.557 4.079 3.452 0.2992 -0.9056 0.2929 29495TIP3 H145059 6.609 4.093 3.373 -0.8191 -0.4763 -0.3811 29495TIP3 H245060 6.621 4.084 3.523 1.2853 -1.0920 -0.5604 29496TIP3 OH245061 6.584 3.199 12.381 0.1387 0.0099 0.3660 29496TIP3 H145062 6.546 3.123 12.336 -0.3043 0.1808 0.4426 29496TIP3 H245063 6.616 3.165 12.464 -0.3269 -0.0374 0.5271 29497TIP3 OH245064 6.161 5.883 3.043 0.3808 -0.4705 0.0472 29497TIP3 H145065 6.188 5.874 3.135 2.4853 0.2306 -0.4267 29497TIP3 H245066 6.244 5.884 2.995 -0.7057 -2.8035 -2.0935 29498TIP3 OH245067 9.113 10.375 2.473 -0.0998 -0.4277 -0.0486 29498TIP3 H145068 9.161 10.453 2.444 1.2227 -1.5657 -1.0622 29498TIP3 H245069 9.087 10.332 2.392 0.5707 -1.8475 0.4602 29499TIP3 OH245070 3.801 6.939 0.104 0.2258 -0.5564 0.0761 29499TIP3 H145071 3.744 6.952 0.028 1.1050 1.0879 -0.3436 29499TIP3 H245072 3.854 6.862 0.082 0.8093 0.1874 -1.2073 29500TIP3 OH245073 4.451 4.292 13.303 -0.6801 -0.4578 -0.1799 29500TIP3 H145074 4.450 4.238 13.383 -1.9986 -2.3171 -1.3779 29500TIP3 H245075 4.416 4.235 13.235 0.5729 1.0011 -2.1745 29501TIP3 OH245076 10.254 3.207 3.719 0.1934 0.1367 0.1006 29501TIP3 H145077 10.243 3.275 3.651 -0.4798 1.1675 1.2015 29501TIP3 H245078 10.168 3.202 3.761 -0.5580 -3.2086 -1.5211 29502TIP3 OH245079 11.541 6.315 2.347 -0.8522 -0.6531 0.2868 29502TIP3 H145080 11.476 6.261 2.302 -0.2137 0.5372 -2.2157 29502TIP3 H245081 11.537 6.400 2.303 0.0963 0.4982 2.2839 29503TIP3 OH245082 9.860 2.115 10.416 0.3234 0.2309 -1.0781 29503TIP3 H145083 9.846 2.045 10.480 2.6663 0.1765 -0.5362 29503TIP3 H245084 9.838 2.075 10.332 0.6399 -0.8389 -0.6699 29504TIP3 OH245085 9.594 0.586 12.145 -0.1833 -0.0269 -0.1581 29504TIP3 H145086 9.674 0.598 12.196 -0.8376 -1.0527 1.1642 29504TIP3 H245087 9.524 0.590 12.210 -0.9923 -2.0859 -0.8335 29505TIP3 OH245088 10.041 8.715 2.005 0.0131 -0.4530 -0.2186 29505TIP3 H145089 10.097 8.723 1.928 -0.1520 -1.2809 -0.4392 29505TIP3 H245090 10.076 8.779 2.067 -0.7003 1.2543 -1.4759 29506TIP3 OH245091 2.446 2.516 1.208 -0.3479 0.2947 -0.0854 29506TIP3 H145092 2.506 2.495 1.279 0.1252 2.2144 0.1209 29506TIP3 H245093 2.463 2.607 1.187 -2.6269 0.6686 -0.5933 29507TIP3 OH245094 4.334 10.386 4.394 -0.1402 0.7841 0.5631 29507TIP3 H145095 4.377 10.472 4.390 0.6210 0.6336 3.4789 29507TIP3 H245096 4.386 10.336 4.456 -3.1091 -0.2603 2.4064 29508TIP3 OH245097 3.887 6.260 2.836 -0.1473 -0.5456 0.7944 29508TIP3 H145098 3.943 6.330 2.869 -0.1449 -0.3538 0.3981 29508TIP3 H245099 3.928 6.233 2.753 -0.6102 -0.4289 0.5202 29509TIP3 OH245100 8.443 4.866 2.595 -0.8109 0.3881 0.1090 29509TIP3 H145101 8.510 4.882 2.529 0.2371 1.4181 1.3635 29509TIP3 H245102 8.480 4.799 2.652 -0.9595 0.7623 0.6552 29510TIP3 OH245103 1.214 4.738 1.310 -0.1868 -0.0417 0.2271 29510TIP3 H145104 1.127 4.699 1.315 0.0606 -0.5280 0.8992 29510TIP3 H245105 1.274 4.666 1.330 0.2464 0.8295 2.2573 29511TIP3 OH245106 1.885 9.015 4.663 0.6325 -0.0563 0.1584 29511TIP3 H145107 1.798 9.053 4.676 1.0923 0.6246 1.3258 29511TIP3 H245108 1.931 9.031 4.745 2.1030 0.2008 -0.6856 29512TIP3 OH245109 1.396 2.656 4.427 0.0691 -0.3882 0.2790 29512TIP3 H145110 1.394 2.724 4.359 0.5268 2.0274 2.5133 29512TIP3 H245111 1.329 2.594 4.400 -1.1844 1.5226 -1.3562 29513TIP3 OH245112 1.077 3.404 13.110 0.1740 0.4150 -0.4647 29513TIP3 H145113 1.057 3.433 13.199 -0.2382 1.3532 -0.8523 29513TIP3 H245114 1.173 3.403 13.107 0.1991 -0.5289 0.2670 29514TIP3 OH245115 0.303 4.012 3.577 -0.3281 -0.2998 0.4356 29514TIP3 H145116 0.308 4.050 3.489 -0.6714 -0.1875 0.4648 29514TIP3 H245117 0.366 3.939 3.575 -0.9623 -0.8388 -0.1760 29515TIP3 OH245118 6.489 1.133 10.342 -0.0453 0.0373 -0.8998 29515TIP3 H145119 6.397 1.154 10.358 0.4003 -0.1200 2.8545 29515TIP3 H245120 6.493 1.037 10.348 0.3737 0.0577 -0.8071 29516TIP3 OH245121 5.467 5.720 9.889 0.3918 -0.0435 0.3002 29516TIP3 H145122 5.435 5.630 9.900 2.2059 -0.6441 1.0266 29516TIP3 H245123 5.523 5.735 9.965 2.3644 0.6598 -1.2094 29517TIP3 OH245124 10.026 5.830 9.503 -0.4616 0.5203 -0.2725 29517TIP3 H145125 9.932 5.828 9.485 -0.2611 0.8836 -1.4005 29517TIP3 H245126 10.066 5.784 9.429 0.2763 0.5862 0.0739 29518TIP3 OH245127 7.751 9.056 2.712 -0.8581 0.1804 -0.2143 29518TIP3 H145128 7.756 9.105 2.794 -1.6025 0.2257 -0.1926 29518TIP3 H245129 7.761 9.123 2.644 -2.6539 0.5017 -0.2031 29519TIP3 OH245130 1.092 0.181 11.222 -0.2702 0.1163 -0.6024 29519TIP3 H145131 1.008 0.189 11.176 -0.9085 -2.0939 0.0626 29519TIP3 H245132 1.121 0.092 11.204 1.9536 0.8032 -0.7648 29520TIP3 OH245133 4.912 0.059 13.387 -0.2924 0.3424 -0.1875 29520TIP3 H145134 4.940 0.138 13.432 -0.8812 1.2878 -1.4071 29520TIP3 H245135 4.819 0.074 13.368 0.3215 0.8894 -3.3557 29521TIP3 OH245136 3.490 2.220 1.621 0.0060 -0.6993 0.6140 29521TIP3 H145137 3.397 2.229 1.601 0.2425 0.7645 0.0329 29521TIP3 H245138 3.496 2.238 1.715 0.0362 2.6788 0.0861 29522TIP3 OH245139 10.479 5.177 9.140 -0.2843 0.1045 -0.3171 29522TIP3 H145140 10.439 5.201 9.224 1.2763 -0.4781 0.6316 29522TIP3 H245141 10.465 5.254 9.085 0.0357 1.1456 0.9934 29523TIP3 OH245142 8.546 6.446 1.688 -0.0912 -0.0137 0.2714 29523TIP3 H145143 8.599 6.377 1.647 0.8680 -0.1103 1.6279 29523TIP3 H245144 8.457 6.410 1.689 0.2897 -0.9864 0.4222 29524TIP3 OH245145 8.908 1.093 1.735 -0.3175 0.2626 -0.0799 29524TIP3 H145146 8.992 1.047 1.743 -0.1723 0.5047 -0.2067 29524TIP3 H245147 8.844 1.023 1.723 -0.0204 0.1157 -0.8898 29525TIP3 OH245148 0.042 2.655 1.025 -0.0871 -0.0546 0.0066 29525TIP3 H145149 0.041 2.563 1.051 1.1512 -0.4150 -1.1020 29525TIP3 H245150 -0.050 2.681 1.025 -0.6794 -1.9371 -1.8188 29526TIP3 OH245151 11.222 10.744 3.860 0.2801 0.1231 0.0916 29526TIP3 H145152 11.231 10.684 3.786 0.4680 0.0753 0.1534 29526TIP3 H245153 11.312 10.767 3.884 0.2005 1.2793 -0.6248 29527TIP3 OH245154 9.797 9.087 1.020 -0.1212 -0.2716 -0.1385 29527TIP3 H145155 9.809 8.993 1.034 0.0965 -0.3359 -0.7343 29527TIP3 H245156 9.730 9.093 0.952 -0.5371 0.0204 0.2856 29528TIP3 OH245157 8.912 4.375 4.026 0.3388 -0.2315 0.4875 29528TIP3 H145158 8.887 4.367 4.118 -0.6943 -0.1317 0.2184 29528TIP3 H245159 9.004 4.346 4.024 -0.2424 -2.2631 1.2026 29529TIP3 OH245160 1.231 9.062 3.306 -0.4382 -0.6485 0.1754 29529TIP3 H145161 1.280 8.986 3.273 -2.3781 -1.5284 -0.8180 29529TIP3 H245162 1.218 9.044 3.399 0.4772 -0.7300 0.3035 29530TIP3 OH245163 11.137 2.862 2.072 0.0095 -0.8633 0.0673 29530TIP3 H145164 11.216 2.832 2.118 -0.3473 -1.9560 0.0061 29530TIP3 H245165 11.148 2.832 1.982 0.4045 0.7085 -0.4445 29531TIP3 OH245166 0.741 3.000 2.585 0.2858 -0.0978 0.0275 29531TIP3 H145167 0.775 3.089 2.590 -0.3352 0.1025 0.7700 29531TIP3 H245168 0.723 2.987 2.492 1.4580 0.1298 -0.2504 29532TIP3 OH245169 10.251 0.582 11.910 0.3617 -0.2296 -0.1098 29532TIP3 H145170 10.281 0.542 11.828 -2.0917 -1.2060 -0.6250 29532TIP3 H245171 10.247 0.675 11.890 -0.9944 -0.5281 -1.4343 29533TIP3 OH245172 1.165 1.616 12.297 0.1473 0.2409 -0.0337 29533TIP3 H145173 1.188 1.696 12.249 2.1209 0.4375 1.1481 29533TIP3 H245174 1.194 1.633 12.387 -0.2108 -1.4760 0.4320 29534TIP3 OH245175 3.894 5.980 12.480 0.0312 0.7144 -0.1612 29534TIP3 H145176 3.864 6.021 12.399 -0.1487 0.2649 -0.3208 29534TIP3 H245177 3.872 5.888 12.470 -1.8812 0.9677 1.2535 29535TIP3 OH245178 1.704 1.305 10.639 0.5327 -0.0651 0.1869 29535TIP3 H145179 1.751 1.311 10.556 2.6938 -0.0615 1.3466 29535TIP3 H245180 1.671 1.216 10.642 0.3538 -0.0366 -0.7111 29536TIP3 OH245181 2.918 9.956 13.540 0.2311 -0.3316 0.1994 29536TIP3 H145182 2.943 9.865 13.555 0.0804 -0.8331 -2.2190 29536TIP3 H245183 3.000 10.001 13.520 0.2112 -0.1095 0.6137 29537TIP3 OH245184 11.295 1.180 2.497 -0.0812 -0.4275 0.1959 29537TIP3 H145185 11.313 1.086 2.495 1.0213 -0.2987 1.9303 29537TIP3 H245186 11.343 1.215 2.422 2.3574 -0.8783 1.4363 29538TIP3 OH245187 0.265 5.547 10.572 0.0419 0.5085 -0.2097 29538TIP3 H145188 0.197 5.496 10.615 0.0112 -0.8008 -1.7275 29538TIP3 H245189 0.347 5.519 10.613 -0.2392 1.9009 1.4390 29539TIP3 OH245190 7.084 2.398 1.545 0.4900 -0.0466 -0.3409 29539TIP3 H145191 7.099 2.480 1.591 0.3282 -0.0609 -0.2601 29539TIP3 H245192 7.066 2.335 1.615 -1.9463 0.3807 -0.4934 29540TIP3 OH245193 3.061 2.975 1.477 -0.3320 -0.1043 -0.0302 29540TIP3 H145194 3.098 2.958 1.390 -1.9089 -1.1547 -0.5522 29540TIP3 H245195 2.967 2.958 1.466 -0.7156 0.7491 1.6397 29541TIP3 OH245196 9.332 4.694 9.605 0.2969 -0.3956 -0.0895 29541TIP3 H145197 9.242 4.696 9.640 0.4026 -0.2929 0.1815 29541TIP3 H245198 9.351 4.601 9.593 1.3140 -0.7106 2.9289 29542TIP3 OH245199 3.505 6.053 1.676 0.0801 0.0481 0.4195 29542TIP3 H145200 3.543 6.107 1.745 1.4221 0.2467 -0.4635 29542TIP3 H245201 3.501 6.110 1.600 0.7863 -0.8622 -0.3095 29543TIP3 OH245202 2.373 5.463 12.140 0.1019 0.0181 0.3606 29543TIP3 H145203 2.407 5.481 12.052 -0.6228 -1.6952 -0.3235 29543TIP3 H245204 2.450 5.465 12.196 1.1000 -1.7659 -0.8239 29544TIP3 OH245205 1.719 5.790 9.601 -0.1873 -0.0571 -0.4337 29544TIP3 H145206 1.814 5.784 9.599 0.0261 0.6987 2.6788 29544TIP3 H245207 1.700 5.880 9.627 -1.8368 0.0216 -1.6644 29545TIP3 OH245208 9.802 4.239 9.580 -0.2892 0.1570 -0.0162 29545TIP3 H145209 9.763 4.164 9.626 -1.5170 0.8819 0.1739 29545TIP3 H245210 9.873 4.268 9.636 0.0652 -0.7260 0.0149 29546TIP3 OH245211 2.050 7.189 10.927 -0.3176 -0.5072 0.1717 29546TIP3 H145212 2.073 7.269 10.974 2.2765 -1.3275 0.5008 29546TIP3 H245213 1.999 7.218 10.852 1.4822 1.6176 -0.3445 29547TIP3 OH245214 10.843 0.993 0.541 -0.5199 0.0037 0.5123 29547TIP3 H145215 10.781 0.976 0.470 0.8980 -1.4908 -0.4197 29547TIP3 H245216 10.831 1.086 0.562 -0.7278 0.5822 -1.9225 29548TIP3 OH245217 6.861 8.686 11.487 -0.1405 0.3106 0.0988 29548TIP3 H145218 6.956 8.678 11.481 -0.3410 -3.5413 -0.4466 29548TIP3 H245219 6.832 8.705 11.398 0.0594 -1.1130 -0.3059 29549TIP3 OH245220 8.746 5.309 13.044 0.0222 -0.0153 0.0440 29549TIP3 H145221 8.741 5.236 12.983 0.7255 -0.4767 0.5293 29549TIP3 H245222 8.663 5.307 13.091 0.4141 -1.1105 0.7273 29550TIP3 OH245223 6.579 10.913 2.282 0.5049 0.1609 0.3482 29550TIP3 H145224 6.519 10.902 2.356 0.4448 1.4089 0.5036 29550TIP3 H245225 6.595 11.007 2.278 -0.0678 0.2197 -1.6798 29551TIP3 OH245226 10.263 10.821 12.406 0.4692 0.0020 -0.7931 29551TIP3 H145227 10.201 10.873 12.457 0.9670 -0.5176 0.3872 29551TIP3 H245228 10.243 10.841 12.315 -0.3229 1.1156 -0.3915 29552TIP3 OH245229 6.504 3.088 1.587 0.1687 0.3978 0.2208 29552TIP3 H145230 6.506 3.184 1.591 -0.5668 0.4211 0.1858 29552TIP3 H245231 6.466 3.062 1.671 -0.7959 0.2015 -0.2613 29553TIP3 OH245232 10.824 6.918 2.829 0.1926 0.3591 -0.0878 29553TIP3 H145233 10.846 6.851 2.893 -1.4794 0.3553 0.5402 29553TIP3 H245234 10.895 6.982 2.836 1.3006 -0.8319 0.0020 29554TIP3 OH245235 11.247 5.345 4.364 0.4684 0.0653 -0.2913 29554TIP3 H145236 11.272 5.281 4.297 0.4175 0.5102 -0.7452 29554TIP3 H245237 11.205 5.293 4.432 1.5940 -0.5409 -0.0481 29555TIP3 OH245238 11.442 2.896 13.060 -0.0643 -0.0711 -0.1849 29555TIP3 H145239 11.387 2.836 13.010 -0.7420 -0.1116 0.5886 29555TIP3 H245240 11.397 2.906 13.144 1.5033 -0.7126 0.7768 29556TIP3 OH245241 1.948 4.096 0.109 0.0452 0.8820 -0.4262 29556TIP3 H145242 1.932 4.111 0.202 1.3719 -2.5729 0.5473 29556TIP3 H245243 1.861 4.083 0.071 -0.4189 -0.5966 1.0323 29557TIP3 OH245244 9.202 8.734 12.988 0.2310 -0.3918 -0.0527 29557TIP3 H145245 9.293 8.751 12.962 -0.4977 2.8964 -0.8162 29557TIP3 H245246 9.180 8.652 12.944 2.8730 -1.4491 0.3978 29558TIP3 OH245247 5.417 11.065 3.509 -0.0656 -0.2710 0.4098 29558TIP3 H145248 5.339 11.086 3.561 1.0594 -0.8633 2.4468 29558TIP3 H245249 5.418 10.970 3.504 -0.2925 -0.2121 -0.9633 29559TIP3 OH245250 4.068 11.406 3.088 -0.0842 -0.4857 0.0823 29559TIP3 H145251 4.041 11.371 3.173 0.0262 -0.0192 0.3122 29559TIP3 H245252 4.148 11.455 3.107 0.6339 -1.4042 -0.5048 29560TIP3 OH245253 4.019 0.720 4.578 0.1373 -0.0961 0.2687 29560TIP3 H145254 3.959 0.791 4.555 -1.0111 -1.3761 -0.8611 29560TIP3 H245255 3.962 0.643 4.587 1.5715 -1.2843 -0.5034 29561TIP3 OH245256 10.315 1.597 1.272 0.3775 -0.4664 -0.5154 29561TIP3 H145257 10.340 1.688 1.260 0.1736 -0.3238 0.0910 29561TIP3 H245258 10.395 1.554 1.302 0.2421 -0.2850 0.1255 29562TIP3 OH245259 4.690 4.797 2.552 0.1272 0.0479 -0.0312 29562TIP3 H145260 4.760 4.747 2.594 -0.3817 -0.6813 -0.0202 29562TIP3 H245261 4.627 4.730 2.523 -1.3827 0.7536 1.4429 29563TIP3 OH245262 9.382 3.436 12.271 0.5797 -0.0474 0.7250 29563TIP3 H145263 9.404 3.518 12.314 -1.9009 0.1347 1.8398 29563TIP3 H245264 9.404 3.368 12.335 0.0852 -0.0331 0.9142 29564TIP3 OH245265 11.030 4.958 12.873 -0.5607 0.2325 0.1624 29564TIP3 H145266 10.955 4.923 12.825 -0.3456 0.0807 -0.0616 29564TIP3 H245267 11.077 4.881 12.904 1.3010 0.1890 -2.4134 29565TIP3 OH245268 8.251 5.817 13.571 -0.4998 -0.0544 0.2603 29565TIP3 H145269 8.216 5.730 13.591 -0.2649 -0.2038 0.0270 29565TIP3 H245270 8.254 5.862 13.655 1.5311 -1.0566 0.7703 29566TIP3 OH245271 3.136 8.258 2.610 0.0416 -0.4683 0.3631 29566TIP3 H145272 3.053 8.271 2.657 0.5000 2.7354 0.4987 29566TIP3 H245273 3.198 8.234 2.679 -0.1630 0.0589 0.7393 29567TIP3 OH245274 8.760 6.936 12.722 0.0656 -0.0979 -0.2720 29567TIP3 H145275 8.747 6.907 12.632 -0.2328 1.5550 -0.8081 29567TIP3 H245276 8.677 6.977 12.746 0.4111 0.1972 0.4616 29568TIP3 OH245277 0.656 6.093 2.434 -0.1297 0.6207 -0.2523 29568TIP3 H145278 0.631 6.142 2.356 -0.5932 -0.1419 -0.5871 29568TIP3 H245279 0.713 6.153 2.482 1.9127 0.3405 -2.1896 29569TIP3 OH245280 9.245 5.292 13.171 0.1477 0.0852 -0.0479 29569TIP3 H145281 9.290 5.269 13.089 0.4005 1.5105 -0.3278 29569TIP3 H245282 9.176 5.353 13.145 0.9259 1.4175 0.9180 29570TIP3 OH245283 10.410 0.300 2.315 0.4963 -0.4064 -0.9021 29570TIP3 H145284 10.349 0.226 2.325 0.3707 -0.3464 -1.2345 29570TIP3 H245285 10.447 0.311 2.403 -2.5871 1.8440 0.3004 29571TIP3 OH245286 5.717 5.968 8.823 0.1231 -0.1633 0.5468 29571TIP3 H145287 5.800 5.928 8.797 0.0293 -0.9007 1.3160 29571TIP3 H245288 5.654 5.895 8.822 -0.4427 0.3172 0.3014 29572TIP3 OH245289 4.308 10.567 3.759 -0.0981 -0.3011 0.4915 29572TIP3 H145290 4.305 10.657 3.791 0.4973 -0.3833 0.7986 29572TIP3 H245291 4.244 10.564 3.688 0.1188 0.4477 0.2595 29573TIP3 OH245292 0.386 5.222 0.186 -0.1805 -0.0049 0.3525 29573TIP3 H145293 0.337 5.258 0.259 0.9184 0.0539 1.0904 29573TIP3 H245294 0.337 5.144 0.159 0.2750 -1.0210 2.2862 29574TIP3 OH245295 11.538 4.394 9.930 -0.7786 0.2590 -0.5831 29574TIP3 H145296 11.629 4.413 9.950 0.2282 -3.5920 -0.7224 29574TIP3 H245297 11.541 4.335 9.854 -3.4142 0.4281 -0.9333 29575TIP3 OH245298 6.102 4.872 9.703 0.0527 0.6484 1.0998 29575TIP3 H145299 6.060 4.786 9.704 0.4737 0.4207 0.3727 29575TIP3 H245300 6.180 4.859 9.649 -0.2586 1.6665 0.3859 29576TIP3 OH245301 1.593 8.138 9.414 0.3093 0.2056 0.6299 29576TIP3 H145302 1.645 8.058 9.418 2.2915 1.4109 0.5650 29576TIP3 H245303 1.505 8.111 9.436 1.0836 -1.8560 1.4145 29577TIP3 OH245304 0.966 2.055 10.910 0.1851 -0.2622 -0.3492 29577TIP3 H145305 0.969 1.959 10.903 -4.2008 -0.9202 2.5628 29577TIP3 H245306 0.963 2.086 10.820 -0.7348 -3.0780 -1.3940 29578TIP3 OH245307 8.473 6.800 0.020 0.0237 0.1914 0.0139 29578TIP3 H145308 8.450 6.707 0.019 -2.5795 0.7581 -1.6764 29578TIP3 H245309 8.432 6.834 0.100 0.7158 -0.0145 0.4697 29579TIP3 OH245310 0.998 4.172 12.531 -0.3666 0.7326 0.2262 29579TIP3 H145311 1.067 4.159 12.595 -0.6633 -2.2341 0.0789 29579TIP3 H245312 0.927 4.114 12.559 -1.0867 0.4477 -1.9608 29580TIP3 OH245313 1.501 4.542 0.152 -0.4919 0.6791 -0.1981 29580TIP3 H145314 1.479 4.449 0.148 1.9986 0.0423 -0.5265 29580TIP3 H245315 1.458 4.574 0.231 -1.1401 -0.7923 0.0730 29581TIP3 OH245316 1.322 3.963 1.318 -0.6436 -0.1849 -0.5831 29581TIP3 H145317 1.227 3.956 1.306 -0.8843 0.3486 0.8251 29581TIP3 H245318 1.333 4.038 1.376 0.7458 0.6799 -1.8909 29582TIP3 OH245319 2.067 3.249 13.409 -0.0334 0.6305 0.1735 29582TIP3 H145320 2.152 3.204 13.411 0.6032 1.8018 1.8782 29582TIP3 H245321 2.080 3.321 13.347 0.1641 0.6959 0.2882 29583TIP3 OH245322 8.156 0.011 1.431 -0.3317 -0.6456 -0.4286 29583TIP3 H145323 8.210 -0.068 1.428 0.1377 -0.3033 -1.5201 29583TIP3 H245324 8.220 0.083 1.436 -0.6927 -0.2690 -1.1103 29584TIP3 OH245325 6.103 7.792 3.502 0.1635 -0.2687 -0.5664 29584TIP3 H145326 6.096 7.870 3.447 0.2401 -0.5763 -1.0250 29584TIP3 H245327 6.185 7.751 3.474 -0.7808 -1.4927 -1.6613 29585TIP3 OH245328 9.630 3.174 1.020 -0.1177 0.1485 -0.0381 29585TIP3 H145329 9.690 3.140 0.952 -1.2545 -0.0229 -0.9888 29585TIP3 H245330 9.679 3.245 1.062 0.9173 -0.2712 -0.4900 29586TIP3 OH245331 9.039 8.465 11.442 -0.7241 0.0518 -0.2704 29586TIP3 H145332 8.979 8.453 11.516 -1.9309 0.2843 -1.1836 29586TIP3 H245333 8.988 8.513 11.377 -0.3886 -1.9253 -2.0849 29587TIP3 OH245334 4.359 4.710 3.770 0.1852 -0.1141 -0.2002 29587TIP3 H145335 4.402 4.659 3.838 0.0919 0.5473 0.3724 29587TIP3 H245336 4.289 4.756 3.817 0.7273 1.0992 -0.5514 29588TIP3 OH245337 9.612 1.208 11.660 -0.1517 0.2071 -0.2931 29588TIP3 H145338 9.584 1.119 11.641 -0.1973 0.3931 -1.1449 29588TIP3 H245339 9.706 1.201 11.677 -0.5662 -0.3259 1.9518 29589TIP3 OH245340 10.307 4.697 2.826 -0.4574 -0.0332 -0.4466 29589TIP3 H145341 10.253 4.726 2.753 0.8443 1.9845 -0.6795 29589TIP3 H245342 10.251 4.710 2.903 -0.5246 1.5732 -0.7268 29590TIP3 OH245343 7.418 3.221 11.782 -0.8633 0.0369 -0.1817 29590TIP3 H145344 7.470 3.199 11.859 -1.6277 -0.8829 0.0850 29590TIP3 H245345 7.336 3.254 11.818 -1.2032 -0.3490 -0.6066 29591TIP3 OH245346 8.460 5.034 4.787 0.2079 -0.5381 -0.3325 29591TIP3 H145347 8.505 5.050 4.870 1.2302 -0.1198 -0.9499 29591TIP3 H245348 8.462 5.118 4.742 1.1603 -1.1507 -1.4850 29592TIP3 OH245349 5.258 3.316 13.018 -0.1983 0.2939 -0.3657 29592TIP3 H145350 5.192 3.247 13.029 0.1354 -0.2621 -1.6888 29592TIP3 H245351 5.330 3.289 13.076 0.2689 -0.9443 -1.4584 29593TIP3 OH245352 10.553 9.906 12.277 -0.0006 0.2139 0.2920 29593TIP3 H145353 10.609 9.828 12.272 0.2026 0.3429 0.5078 29593TIP3 H245354 10.611 9.978 12.253 -0.1433 0.3188 0.2593 29594TIP3 OH245355 7.272 8.500 2.788 0.1455 0.2738 0.3308 29594TIP3 H145356 7.228 8.432 2.839 1.6499 -2.0265 -1.2245 29594TIP3 H245357 7.255 8.476 2.697 -0.7892 3.0965 -0.3315 29595TIP3 OH245358 6.656 3.333 10.636 0.3965 -0.4733 -0.6299 29595TIP3 H145359 6.617 3.386 10.705 -0.0347 0.8467 -1.8546 29595TIP3 H245360 6.705 3.265 10.683 2.2807 1.8774 1.0637 29596TIP3 OH245361 11.378 6.431 1.627 0.3998 -0.3959 0.2667 29596TIP3 H145362 11.327 6.385 1.561 -0.4498 -0.8707 1.2351 29596TIP3 H245363 11.316 6.490 1.669 1.3073 1.1526 -0.4567 29597TIP3 OH245364 10.793 2.309 12.168 0.0293 -0.4493 0.5578 29597TIP3 H145365 10.772 2.217 12.187 0.8941 -0.8590 -0.3969 29597TIP3 H245366 10.709 2.354 12.174 -0.4513 -1.3419 0.8072 29598TIP3 OH245367 11.044 0.809 10.871 -0.5864 0.5527 0.0702 29598TIP3 H145368 11.138 0.803 10.853 -0.6471 3.2964 -1.7407 29598TIP3 H245369 11.003 0.789 10.786 -1.5400 1.1967 0.3659 29599TIP3 OH245370 2.036 1.949 13.252 0.1515 0.4257 -0.0094 29599TIP3 H145371 2.109 1.977 13.196 -0.4734 0.4642 -0.8171 29599TIP3 H245372 1.978 1.900 13.194 -0.9861 1.2608 0.3809 29600TIP3 OH245373 10.259 10.269 2.636 -0.4640 -0.6572 0.2420 29600TIP3 H145374 10.308 10.236 2.561 -1.1969 0.8868 -0.9698 29600TIP3 H245375 10.327 10.290 2.701 0.2631 -0.9860 -0.3895 29601TIP3 OH245376 0.941 4.441 4.318 -0.5911 -0.7388 0.2959 29601TIP3 H145377 0.876 4.498 4.359 -0.2699 -1.4588 1.8866 29601TIP3 H245378 1.000 4.416 4.390 0.5467 -1.3128 -0.8048 29602TIP3 OH245379 8.386 1.451 13.518 0.8626 -0.1680 0.2661 29602TIP3 H145380 8.423 1.374 13.476 -0.2626 0.2329 -1.5964 29602TIP3 H245381 8.381 1.516 13.448 -1.6518 0.3492 0.8211 29603TIP3 OH245382 10.854 9.977 8.982 -0.4967 0.1508 -0.1089 29603TIP3 H145383 10.937 10.008 8.946 0.4883 -0.3526 1.5833 29603TIP3 H245384 10.838 9.894 8.937 1.1303 -0.8718 1.0966 29604TIP3 OH245385 10.348 5.257 10.862 0.1507 0.7337 0.2909 29604TIP3 H145386 10.264 5.255 10.816 0.3321 -0.5525 -0.0181 29604TIP3 H245387 10.413 5.274 10.794 0.3170 -0.1696 0.2074 29605TIP3 OH245388 11.332 2.358 13.262 0.2881 0.2248 -0.4242 29605TIP3 H145389 11.355 2.291 13.326 -0.4329 -0.7849 -1.1897 29605TIP3 H245390 11.391 2.342 13.189 -1.0995 -0.7895 -1.3692 29606TIP3 OH245391 10.615 7.646 4.173 -0.2977 -0.1356 -0.5008 29606TIP3 H145392 10.547 7.653 4.240 0.3311 1.2866 0.0466 29606TIP3 H245393 10.587 7.706 4.104 0.1570 0.1156 -0.4734 29607TIP3 OH245394 1.584 2.619 1.548 0.4616 0.0838 -0.4677 29607TIP3 H145395 1.610 2.533 1.515 -0.0705 -0.1410 -0.3142 29607TIP3 H245396 1.492 2.608 1.573 0.5532 0.5403 0.0884 29608TIP3 OH245397 7.606 3.040 4.063 0.0841 -0.0898 -0.1329 29608TIP3 H145398 7.659 3.089 4.126 0.1168 0.0318 -0.2562 29608TIP3 H245399 7.524 3.089 4.057 0.6056 0.6821 -1.2418 29609TIP3 OH245400 10.031 4.306 3.595 0.4334 -0.1156 0.4615 29609TIP3 H145401 10.007 4.395 3.568 -0.2915 0.0561 1.6254 29609TIP3 H245402 9.987 4.250 3.531 2.1709 0.3515 -1.2536 29610TIP3 OH245403 7.224 2.430 13.576 0.0481 0.0097 -0.1490 29610TIP3 H145404 7.215 2.524 13.561 -1.2846 -0.1348 -0.3055 29610TIP3 H245405 7.227 2.421 13.671 0.4459 0.2241 -0.1377 29611TIP3 OH245406 1.701 7.496 2.836 -0.2160 -0.8992 0.6273 29611TIP3 H145407 1.721 7.520 2.745 0.2127 -2.0113 0.4081 29611TIP3 H245408 1.699 7.579 2.883 2.1197 -0.4790 0.0925 29612TIP3 OH245409 8.531 3.328 3.584 0.2089 0.0596 0.3928 29612TIP3 H145410 8.482 3.409 3.596 2.1621 1.4759 -0.5893 29612TIP3 H245411 8.552 3.326 3.491 0.8801 -1.1660 0.5435 29613TIP3 OH245412 6.277 3.004 0.600 -0.1963 -0.1065 0.2373 29613TIP3 H145413 6.307 2.917 0.572 -0.8037 -0.2942 0.1521 29613TIP3 H245414 6.336 3.028 0.671 1.3938 0.3920 -1.2087 29614TIP3 OH245415 2.681 7.935 2.148 -0.5444 0.0895 0.0699 29614TIP3 H145416 2.694 7.847 2.111 -0.6671 1.2740 -3.0829 29614TIP3 H245417 2.748 7.989 2.106 0.7369 1.2675 3.3212 29615TIP3 OH245418 3.411 6.119 10.883 -0.3991 0.5603 0.3084 29615TIP3 H145419 3.417 6.144 10.791 2.1611 0.4244 0.3435 29615TIP3 H245420 3.410 6.023 10.881 -3.6790 0.4884 0.3918 29616TIP3 OH245421 1.207 2.007 10.355 -0.4669 -0.1140 0.5879 29616TIP3 H145422 1.213 2.103 10.350 -1.2587 -0.1088 -0.7304 29616TIP3 H245423 1.273 1.976 10.293 -0.6933 -0.4046 0.4919 29617TIP3 OH245424 10.756 6.604 10.486 -0.0124 0.1959 -0.2479 29617TIP3 H145425 10.712 6.520 10.501 -1.5989 0.7122 -1.7202 29617TIP3 H245426 10.717 6.664 10.549 0.8669 -0.0609 0.5617 29618TIP3 OH245427 6.843 3.229 13.222 0.1865 -0.3429 0.3213 29618TIP3 H145428 6.790 3.287 13.276 0.7237 -1.0056 1.5962 29618TIP3 H245429 6.849 3.147 13.272 0.0195 -1.2697 -1.1196 29619TIP3 OH245430 5.340 6.071 8.790 -0.2943 -0.3007 0.0125 29619TIP3 H145431 5.361 5.985 8.754 -1.1320 -1.4797 2.1484 29619TIP3 H245432 5.245 6.078 8.781 -0.3815 -0.1619 0.9789 29620TIP3 OH245433 10.671 10.657 12.930 0.0175 0.4001 0.7310 29620TIP3 H145434 10.648 10.579 12.979 -0.9622 -0.4244 -0.9304 29620TIP3 H245435 10.620 10.727 12.971 -0.8090 -0.2717 0.8784 29621TIP3 OH245436 8.876 4.656 3.085 0.4821 -0.5141 0.3680 29621TIP3 H145437 8.821 4.693 3.015 0.1242 -0.4770 0.6663 29621TIP3 H245438 8.963 4.648 3.045 0.3499 -0.2143 0.0122 29622TIP3 OH245439 9.648 2.727 4.828 0.0635 -0.0316 0.4625 29622TIP3 H145440 9.559 2.708 4.798 -0.1595 -0.6528 1.4501 29622TIP3 H245441 9.676 2.646 4.870 1.6307 -0.3039 -1.0241 29623TIP3 OH245442 11.052 10.216 3.693 -0.5972 -0.6209 0.0828 29623TIP3 H145443 11.057 10.247 3.602 1.5090 -1.7717 -0.2498 29623TIP3 H245444 11.021 10.292 3.742 0.7067 0.8659 -1.2598 29624TIP3 OH245445 3.641 1.371 4.734 0.1035 -0.1313 -0.2740 29624TIP3 H145446 3.722 1.416 4.759 0.9626 -1.5947 -0.3594 29624TIP3 H245447 3.599 1.349 4.816 0.2043 -0.0922 -0.2117 29625TIP3 OH245448 8.760 4.701 11.060 0.2883 0.7463 0.2507 29625TIP3 H145449 8.793 4.787 11.085 2.4743 -0.3405 1.4282 29625TIP3 H245450 8.785 4.644 11.133 0.4654 -1.2078 -1.2577 29626TIP3 OH245451 11.065 6.662 4.452 0.9331 -0.4067 0.0772 29626TIP3 H145452 11.069 6.634 4.361 1.3265 0.7362 -0.2728 29626TIP3 H245453 11.016 6.744 4.450 1.0276 -0.3239 0.8846 29627TIP3 OH245454 1.485 3.269 2.645 0.5257 0.0637 -0.5152 29627TIP3 H145455 1.513 3.203 2.581 0.7077 -1.8335 1.4258 29627TIP3 H245456 1.467 3.219 2.725 -0.1264 2.2940 0.8055 29628TIP3 OH245457 6.719 5.267 1.829 -0.2148 -0.0092 -0.4613 29628TIP3 H145458 6.772 5.327 1.881 -2.2145 -0.4789 2.3358 29628TIP3 H245459 6.756 5.180 1.847 -0.6513 -0.1324 -0.1408 29629TIP3 OH245460 2.420 6.226 2.309 0.3793 -0.2685 0.1058 29629TIP3 H145461 2.385 6.150 2.263 1.6081 -1.0766 0.4504 29629TIP3 H245462 2.372 6.301 2.274 -0.1954 -1.1055 -0.9171 29630TIP3 OH245463 5.931 2.871 4.060 -0.5461 -0.0253 -0.1018 29630TIP3 H145464 5.873 2.796 4.073 2.6745 -2.7148 0.3415 29630TIP3 H245465 5.948 2.873 3.966 0.0056 -0.4611 -0.0220 29631TIP3 OH245466 4.665 5.207 1.142 -0.1994 0.6005 0.2789 29631TIP3 H145467 4.598 5.190 1.208 -1.6469 -0.5434 -1.3596 29631TIP3 H245468 4.678 5.302 1.144 -1.1182 0.7166 1.3527 29632TIP3 OH245469 10.724 5.575 4.586 -0.4641 0.5655 -0.7072 29632TIP3 H145470 10.810 5.533 4.589 0.0301 1.5483 -0.6291 29632TIP3 H245471 10.662 5.503 4.595 0.3850 0.0976 2.6218 29633TIP3 OH245472 9.107 3.509 2.157 -0.2396 0.2348 0.3289 29633TIP3 H145473 9.190 3.465 2.177 -0.0025 0.5395 0.0356 29633TIP3 H245474 9.133 3.598 2.132 -0.7862 0.9659 2.1465 29634TIP3 OH245475 6.704 0.568 12.843 0.5297 -0.6349 0.3712 29634TIP3 H145476 6.679 0.481 12.812 0.5440 -0.2439 -0.7795 29634TIP3 H245477 6.624 0.620 12.832 0.2623 -0.6817 1.8528 29635TIP3 OH245478 3.651 0.524 1.855 -0.5572 -0.0570 0.1380 29635TIP3 H145479 3.556 0.524 1.862 -0.5322 -0.5112 0.4783 29635TIP3 H245480 3.680 0.586 1.922 -0.5909 -0.2503 0.3310 29636TIP3 OH245481 1.704 1.607 4.121 -0.6185 0.1013 0.1703 29636TIP3 H145482 1.675 1.680 4.175 1.8338 0.9000 0.5544 29636TIP3 H245483 1.732 1.649 4.039 -0.8663 -0.6445 -0.3023 29637TIP3 OH245484 11.383 11.166 11.417 -0.1276 0.2250 -0.1117 29637TIP3 H145485 11.462 11.156 11.470 -1.0747 3.7156 2.3517 29637TIP3 H245486 11.412 11.212 11.339 0.6200 -0.9386 -0.5470 29638TIP3 OH245487 1.646 1.244 1.018 -0.5697 0.2086 -0.0391 29638TIP3 H145488 1.653 1.335 0.991 2.5847 -0.1593 -0.9533 29638TIP3 H245489 1.668 1.244 1.111 -0.6659 0.4125 -0.0184 29639TIP3 OH245490 11.434 1.879 3.199 -0.1416 -0.2630 0.3479 29639TIP3 H145491 11.348 1.838 3.185 -0.3602 0.3358 -0.1174 29639TIP3 H245492 11.488 1.846 3.128 0.0943 -0.8649 0.8097 29640TIP3 OH245493 10.349 10.442 11.493 0.1080 -0.1254 0.3244 29640TIP3 H145494 10.381 10.530 11.474 0.0798 -0.2094 -0.1199 29640TIP3 H245495 10.254 10.450 11.489 0.0987 -0.1059 0.5999 29641TIP3 OH245496 9.166 9.972 8.972 0.0979 -0.2217 0.2018 29641TIP3 H145497 9.073 9.967 8.995 0.1809 1.2607 0.9726 29641TIP3 H245498 9.181 9.896 8.916 -1.7952 0.0295 -0.7292 29642TIP3 OH245499 1.559 1.554 3.728 -0.6272 0.0040 -0.1357 29642TIP3 H145500 1.618 1.489 3.691 -1.0323 -0.0252 -0.7487 29642TIP3 H245501 1.535 1.518 3.814 -1.9618 -1.4022 -1.0264 29643TIP3 OH245502 4.520 6.652 1.640 -0.0837 -0.0703 0.2615 29643TIP3 H145503 4.505 6.574 1.693 0.7365 -1.5296 -1.5366 29643TIP3 H245504 4.445 6.655 1.581 -1.0368 1.5862 1.4833 29644TIP3 OH245505 5.764 7.940 2.214 0.2671 -0.1475 0.1306 29644TIP3 H145506 5.709 7.863 2.228 -0.7477 0.3454 -0.8967 29644TIP3 H245507 5.847 7.906 2.181 -0.2277 -0.8086 -0.4637 29645TIP3 OH245508 9.544 1.960 11.532 0.1248 -0.6094 -0.6524 29645TIP3 H145509 9.593 1.946 11.613 -0.3000 -0.6884 -0.4046 29645TIP3 H245510 9.535 1.873 11.494 1.5448 -0.4015 -1.5145 29646TIP3 OH245511 6.437 4.174 9.884 -0.1198 -0.3241 -0.1107 29646TIP3 H145512 6.395 4.143 9.804 -0.3734 2.6567 -1.2607 29646TIP3 H245513 6.391 4.255 9.906 1.0709 -0.1651 2.1115 29647TIP3 OH245514 10.363 5.077 11.759 0.7809 0.1160 0.5570 29647TIP3 H145515 10.287 5.116 11.802 0.4096 -0.0930 0.0932 29647TIP3 H245516 10.389 5.005 11.816 -0.7219 -1.2149 -0.3682 29648TIP3 OH245517 0.995 0.834 13.460 -0.1857 0.2303 0.1062 29648TIP3 H145518 1.028 0.912 13.415 0.8923 -0.6227 -0.6484 29648TIP3 H245519 1.059 0.766 13.439 -0.6591 -0.6606 1.4290 29649TIP3 OH245520 8.808 5.827 0.327 0.1055 0.7893 -0.6202 29649TIP3 H145521 8.807 5.750 0.385 2.2614 -0.7733 -2.5063 29649TIP3 H245522 8.850 5.895 0.379 0.0883 0.0627 0.3784 29650TIP3 OH245523 0.139 7.718 1.709 0.1997 -0.5458 -0.2542 29650TIP3 H145524 0.115 7.743 1.619 0.6395 -0.0576 -0.2410 29650TIP3 H245525 0.120 7.624 1.713 0.7343 -0.7041 -1.0503 29651TIP3 OH245526 9.043 10.732 8.989 0.2253 -0.1447 -0.0685 29651TIP3 H145527 9.040 10.739 9.084 0.4938 0.2912 -0.0889 29651TIP3 H245528 8.967 10.781 8.958 0.7656 0.6876 -0.1158 29652TIP3 OH245529 4.802 9.327 3.052 0.4169 0.0644 0.0256 29652TIP3 H145530 4.752 9.333 3.133 -1.6988 1.3095 -1.3021 29652TIP3 H245531 4.851 9.409 3.047 0.6129 -0.0482 0.0466 29653TIP3 OH245532 5.253 4.782 3.919 0.6099 0.0288 -1.0032 29653TIP3 H145533 5.176 4.728 3.903 1.2856 -1.0463 -0.7437 29653TIP3 H245534 5.232 4.833 3.998 0.2260 -0.3732 -0.8456 29654TIP3 OH245535 11.535 2.109 3.333 0.0219 1.1559 -0.7910 29654TIP3 H145536 11.452 2.134 3.373 -0.7928 0.8003 -2.1842 29654TIP3 H245537 11.511 2.048 3.263 1.6796 -1.1545 0.5026 29655TIP3 OH245538 11.051 9.234 0.045 -0.0970 -0.1878 -0.2577 29655TIP3 H145539 11.136 9.205 0.078 0.8342 3.7263 1.4126 29655TIP3 H245540 10.993 9.160 0.059 2.7132 -2.5767 -0.2482 29656TIP3 OH245541 6.266 7.168 12.727 0.6652 0.2720 -0.3032 29656TIP3 H145542 6.214 7.248 12.730 -0.6253 -0.5317 -0.1990 29656TIP3 H245543 6.315 7.173 12.646 -0.3501 0.6085 -0.9122 29657TIP3 OH245544 10.062 7.119 0.843 -0.0039 0.3872 0.1348 29657TIP3 H145545 10.092 7.191 0.898 -0.2054 0.2989 0.3620 29657TIP3 H245546 10.026 7.054 0.904 -1.6918 0.9713 -0.1813 29658TIP3 OH245547 2.114 8.858 3.323 0.2362 0.0958 0.2025 29658TIP3 H145548 2.125 8.951 3.302 -1.9277 0.2182 -0.6005 29658TIP3 H245549 2.149 8.850 3.411 0.2247 1.7340 0.3964 29659TIP3 OH245550 6.430 0.001 1.445 0.3825 -0.1511 -0.1479 29659TIP3 H145551 6.483 0.012 1.524 0.1113 2.4092 -0.2375 29659TIP3 H245552 6.489 0.025 1.374 -0.3339 0.8793 -0.4093 29660TIP3 OH245553 0.947 3.847 2.495 0.1199 -0.1283 0.5107 29660TIP3 H145554 0.994 3.772 2.529 0.2713 -0.5061 -0.4954 29660TIP3 H245555 0.980 3.859 2.406 -2.4724 -1.1553 -0.7003 29661TIP3 OH245556 8.680 3.653 11.295 -0.1439 -0.1231 -0.4365 29661TIP3 H145557 8.716 3.736 11.264 0.6800 -0.2377 0.1821 29661TIP3 H245558 8.615 3.678 11.361 0.2853 0.0308 -0.0665 29662TIP3 OH245559 11.033 7.204 11.483 0.1449 0.4303 -0.4173 29662TIP3 H145560 11.085 7.269 11.437 1.9051 -0.5336 0.1200 29662TIP3 H245561 11.006 7.247 11.564 0.9426 0.6463 -0.2557 29663TIP3 OH245562 6.642 8.486 3.385 -0.0351 0.0072 0.1209 29663TIP3 H145563 6.610 8.510 3.472 -0.1731 -0.3048 0.1583 29663TIP3 H245564 6.565 8.453 3.339 -0.0086 0.3696 -0.1959 29664TIP3 OH245565 1.651 6.903 3.883 -0.1451 -0.1593 0.2673 29664TIP3 H145566 1.643 6.860 3.798 0.5101 0.3821 -0.0796 29664TIP3 H245567 1.561 6.911 3.915 -0.4415 0.1071 -0.6133 29665TIP3 OH245568 9.925 1.179 12.630 -0.0627 -0.2098 0.2463 29665TIP3 H145569 9.978 1.250 12.664 -1.2493 1.4774 -1.2347 29665TIP3 H245570 9.881 1.143 12.707 3.6995 -2.2600 1.6710 29666TIP3 OH245571 2.731 5.692 2.106 -0.7272 0.2494 0.0852 29666TIP3 H145572 2.704 5.658 2.020 -0.6880 2.3953 -0.8420 29666TIP3 H245573 2.819 5.727 2.091 -0.2471 -0.3788 1.3267 29667TIP3 OH245574 10.847 2.576 1.533 -0.0045 0.0584 -0.5279 29667TIP3 H145575 10.841 2.663 1.492 1.6006 0.5761 0.2669 29667TIP3 H245576 10.910 2.587 1.604 -0.0233 -1.6884 -0.1978 29668TIP3 OH245577 1.670 3.927 12.741 0.2961 -0.0163 0.5135 29668TIP3 H145578 1.666 3.845 12.791 0.6745 -0.9589 -0.9172 29668TIP3 H245579 1.626 3.991 12.796 0.8220 -0.9545 2.0988 29669TIP3 OH245580 4.760 5.781 11.424 -0.6568 0.3500 0.9046 29669TIP3 H145581 4.704 5.739 11.358 -0.7177 0.1548 1.0811 29669TIP3 H245582 4.703 5.794 11.500 0.1105 -1.9979 1.9603 29670TIP3 OH245583 0.249 5.360 1.529 -0.2815 0.5255 0.0940 29670TIP3 H145584 0.176 5.386 1.584 0.3783 1.5510 0.5140 29670TIP3 H245585 0.321 5.345 1.590 -0.1144 -0.4181 -0.3146 29671TIP3 OH245586 1.374 3.515 2.342 -0.3152 -0.0766 0.1047 29671TIP3 H145587 1.324 3.448 2.389 -1.8600 0.8491 -0.1464 29671TIP3 H245588 1.432 3.553 2.407 -1.8603 0.6527 1.1005 29672TIP3 OH245589 9.621 3.005 1.485 0.2786 -0.4275 0.0688 29672TIP3 H145590 9.673 2.977 1.409 -0.3998 0.6397 -0.8166 29672TIP3 H245591 9.559 3.068 1.450 -0.9729 -0.9272 1.2893 29673TIP3 OH245592 9.222 0.498 4.128 -0.2725 0.1215 -0.3886 29673TIP3 H145593 9.183 0.586 4.131 -1.0020 -0.2139 1.1309 29673TIP3 H245594 9.156 0.441 4.166 1.4578 -0.5538 1.8707 29674TIP3 OH245595 1.295 5.736 1.831 -0.1248 -0.5462 0.3588 29674TIP3 H145596 1.296 5.661 1.890 -0.2641 1.0480 2.5474 29674TIP3 H245597 1.388 5.754 1.814 0.2723 1.3183 3.5016 29675TIP3 OH245598 11.629 10.129 1.250 -0.1400 0.2337 -0.0700 29675TIP3 H145599 11.587 10.173 1.324 -0.8124 0.0342 -0.3297 29675TIP3 H245600 11.598 10.177 1.173 -1.1934 -0.9255 -0.3933 29676TIP3 OH245601 2.942 8.330 2.012 0.4503 0.2453 -0.0980 29676TIP3 H145602 2.966 8.421 2.026 1.5579 -0.0736 0.1555 29676TIP3 H245603 2.986 8.305 1.931 -0.0973 0.0171 -0.3327 29677TIP3 OH245604 8.034 6.543 1.838 0.1144 0.3695 -0.2405 29677TIP3 H145605 7.972 6.485 1.883 -0.0448 0.5915 -0.1716 29677TIP3 H245606 8.104 6.485 1.809 -0.1764 0.0984 -0.4127 29678TIP3 OH245607 10.981 8.569 4.048 -0.6679 -0.6925 0.3762 29678TIP3 H145608 11.057 8.530 4.092 -0.7556 -1.6498 -0.2819 29678TIP3 H245609 11.010 8.582 3.957 -0.4701 1.3019 0.6953 29679TIP3 OH245610 2.200 3.777 3.582 -0.3547 0.0903 0.3062 29679TIP3 H145611 2.199 3.816 3.494 -1.9069 1.5465 0.9274 29679TIP3 H245612 2.260 3.703 3.574 -2.9048 -1.9116 -2.9079 29680TIP3 OH245613 10.425 5.834 9.117 -0.0211 0.0947 0.3042 29680TIP3 H145614 10.428 5.746 9.156 -0.9441 -0.4140 -0.7277 29680TIP3 H245615 10.511 5.844 9.076 0.0608 -0.3529 0.3571 29681TIP3 OH245616 8.402 4.770 11.695 -0.1117 0.1567 -0.5056 29681TIP3 H145617 8.308 4.771 11.715 -0.2769 -0.4173 -1.2039 29681TIP3 H245618 8.414 4.841 11.632 0.0245 0.5813 -0.0061 29682TIP3 OH245619 7.589 5.614 2.091 -0.1704 0.0461 0.1879 29682TIP3 H145620 7.552 5.699 2.070 -0.3661 0.2223 1.2062 29682TIP3 H245621 7.683 5.630 2.101 -0.0606 -0.0575 -0.5999 29683TIP3 OH245622 5.028 7.598 3.250 0.1608 -0.0839 -0.1187 29683TIP3 H145623 4.975 7.539 3.197 -0.2468 -1.8594 2.1030 29683TIP3 H245624 5.099 7.543 3.283 -0.1315 0.6542 1.8987 29684TIP3 OH245625 3.242 5.593 12.283 -0.1802 -0.2536 -0.0816 29684TIP3 H145626 3.168 5.534 12.298 1.4270 -2.2903 0.1086 29684TIP3 H245627 3.279 5.565 12.200 0.4129 0.7596 -0.1814 29685TIP3 OH245628 4.697 2.003 13.025 -0.6488 -0.2040 0.1035 29685TIP3 H145629 4.787 1.985 13.049 -1.0029 1.9895 4.0587 29685TIP3 H245630 4.646 1.934 13.068 -0.9923 0.1247 0.2352 29686TIP3 OH245631 2.018 8.178 3.395 0.3887 -0.0886 0.2739 29686TIP3 H145632 2.051 8.190 3.484 1.7798 2.7853 -0.4963 29686TIP3 H245633 1.940 8.232 3.390 1.8514 2.1031 -0.8967 29687TIP3 OH245634 3.447 4.649 12.705 0.2236 0.3982 0.3512 29687TIP3 H145635 3.450 4.557 12.731 0.5670 0.3284 0.0804 29687TIP3 H245636 3.378 4.654 12.640 -2.5829 1.0781 3.1162 29688TIP3 OH245637 1.868 4.256 9.195 -0.0196 0.5960 -0.2774 29688TIP3 H145638 1.780 4.249 9.231 0.2439 -1.4269 0.0916 29688TIP3 H245639 1.862 4.217 9.108 0.7358 -0.6864 0.2174 29689TIP3 OH245640 0.477 7.604 2.342 -0.6065 0.3343 -0.3251 29689TIP3 H145641 0.396 7.569 2.380 -0.8144 1.7932 0.6668 29689TIP3 H245642 0.546 7.564 2.394 -0.8590 1.6275 1.0813 29690TIP3 OH245643 0.842 4.309 9.510 -0.0582 0.2451 -0.5091 29690TIP3 H145644 0.786 4.296 9.433 0.9161 -2.5055 -0.8663 29690TIP3 H245645 0.926 4.338 9.474 -0.2027 0.9864 -0.2686 29691TIP3 OH245646 4.434 2.391 2.140 0.4077 -0.0400 0.4236 29691TIP3 H145647 4.467 2.338 2.067 -0.1541 -2.6995 1.9716 29691TIP3 H245648 4.338 2.388 2.129 0.3423 3.2220 -1.0737 29692TIP3 OH245649 9.491 11.138 12.066 -0.1907 -0.5167 0.2075 29692TIP3 H145650 9.563 11.188 12.104 0.3173 -0.4018 -0.8612 29692TIP3 H245651 9.424 11.204 12.046 0.5582 -0.1730 -1.3855 29693TIP3 OH245652 1.513 5.200 10.537 0.7541 -0.1947 -0.2534 29693TIP3 H145653 1.502 5.132 10.470 1.8431 1.3400 -2.1000 29693TIP3 H245654 1.607 5.215 10.541 0.5340 1.4221 -0.1649 29694TIP3 OH245655 6.276 7.546 4.371 -0.0306 0.2591 -0.2754 29694TIP3 H145656 6.232 7.553 4.286 0.7761 -0.0037 -0.7316 29694TIP3 H245657 6.228 7.605 4.428 -2.6813 -1.9705 0.0257 29695TIP3 OH245658 10.942 0.783 4.887 -0.2367 -0.4247 0.1847 29695TIP3 H145659 10.969 0.691 4.878 -2.0883 -1.1415 1.1718 29695TIP3 H245660 11.021 0.830 4.911 0.8084 -1.7095 -0.5863 29696TIP3 OH245661 1.971 11.305 2.617 0.2025 -0.2470 -0.3901 29696TIP3 H145662 1.941 11.362 2.546 -2.5303 0.5823 1.2727 29696TIP3 H245663 1.920 11.225 2.607 -0.8821 0.2251 1.1035 29697TIP3 OH245664 0.519 10.924 2.387 -0.2755 0.3967 -0.9392 29697TIP3 H145665 0.477 10.956 2.467 -1.3515 -0.4092 -1.1544 29697TIP3 H245666 0.472 10.967 2.316 1.7172 2.3538 -1.1620 29698TIP3 OH245667 9.663 8.896 3.729 0.3032 -0.6886 0.7811 29698TIP3 H145668 9.651 8.985 3.762 -0.5975 -1.0891 1.5985 29698TIP3 H245669 9.735 8.861 3.782 1.5379 -0.0505 -0.4203 29699TIP3 OH245670 5.679 3.639 11.235 0.4629 0.0285 -0.2717 29699TIP3 H145671 5.770 3.611 11.247 -0.2844 -2.1375 0.8918 29699TIP3 H245672 5.674 3.725 11.276 1.9805 0.1809 -0.3752 29700TIP3 OH245673 0.678 10.087 1.448 -0.3447 0.2501 -0.2552 29700TIP3 H145674 0.730 10.166 1.463 0.4816 -0.2696 -0.3290 29700TIP3 H245675 0.740 10.015 1.459 -1.1294 -0.4045 -0.0013 29701TIP3 OH245676 1.797 9.536 3.830 -0.3990 -0.1376 -0.1721 29701TIP3 H145677 1.868 9.490 3.786 -0.4337 -1.4162 1.0293 29701TIP3 H245678 1.720 9.520 3.775 -0.1140 -0.2888 -0.5258 29702TIP3 OH245679 0.892 9.863 3.659 0.2107 0.1806 -0.1981 29702TIP3 H145680 0.902 9.820 3.574 1.0757 -0.6386 0.3072 29702TIP3 H245681 0.800 9.849 3.682 0.1135 -0.0789 -0.7395 29703TIP3 OH245682 5.480 0.349 0.222 0.2718 -0.1820 0.2180 29703TIP3 H145683 5.468 0.435 0.262 0.1069 -0.2170 0.2439 29703TIP3 H245684 5.391 0.319 0.203 0.3335 -0.3075 0.1267 29704TIP3 OH245685 6.993 0.704 0.272 -0.1868 -0.1873 0.1228 29704TIP3 H145686 6.963 0.776 0.328 1.3846 0.1290 0.6146 29704TIP3 H245687 7.049 0.651 0.329 -1.2765 -1.8156 -0.2390 29705TIP3 OH245688 3.816 3.667 10.100 0.7453 -0.4610 -0.1487 29705TIP3 H145689 3.740 3.608 10.099 0.6001 -0.2718 -0.6061 29705TIP3 H245690 3.797 3.731 10.032 0.1243 1.1173 1.4292 29706TIP3 OH245691 8.183 11.299 13.529 -0.3050 0.1422 -0.6373 29706TIP3 H145692 8.233 11.253 13.596 1.1111 1.0438 -1.0388 29706TIP3 H245693 8.096 11.258 13.532 0.2326 -0.9902 0.5513 29707TIP3 OH245694 1.846 5.345 2.857 0.2409 0.0505 0.5673 29707TIP3 H145695 1.758 5.381 2.850 0.7276 1.0472 -1.0882 29707TIP3 H245696 1.834 5.260 2.900 -1.4526 0.3812 0.8297 29708TIP3 OH245697 4.523 8.050 4.006 0.0109 0.2350 0.0008 29708TIP3 H145698 4.617 8.047 3.987 -0.5122 0.6672 -3.3019 29708TIP3 H245699 4.495 7.959 4.000 -0.1119 0.3367 -1.6035 29709TIP3 OH245700 8.873 8.179 0.649 0.2775 -0.1502 -0.5719 29709TIP3 H145701 8.882 8.172 0.744 -1.5009 1.7305 -0.1828 29709TIP3 H245702 8.962 8.170 0.616 0.9532 -0.7825 1.2643 29710TIP3 OH245703 10.827 7.545 3.847 0.0793 0.6691 0.4693 29710TIP3 H145704 10.886 7.539 3.772 0.9254 -1.6086 1.2198 29710TIP3 H245705 10.803 7.637 3.852 1.5274 1.2056 -1.4219 29711TIP3 OH245706 2.955 7.137 9.165 -0.4902 0.1924 0.0057 29711TIP3 H145707 2.920 7.076 9.229 0.5851 0.1920 0.6231 29711TIP3 H245708 2.926 7.223 9.195 0.5537 0.2522 0.8800 29712TIP3 OH245709 6.846 8.795 9.273 -0.3050 -0.8079 -0.3313 29712TIP3 H145710 6.754 8.769 9.279 -0.5192 -0.1472 -0.6688 29712TIP3 H245711 6.852 8.873 9.329 0.2260 -1.2939 0.3076 29713TIP3 OH245712 11.463 6.827 1.688 0.7399 -0.3492 0.5501 29713TIP3 H145713 11.544 6.840 1.736 0.2115 0.1824 1.3264 29713TIP3 H245714 11.417 6.911 1.695 0.0250 -0.7124 0.3187 29714TIP3 OH245715 0.954 7.549 11.695 -0.0770 0.0258 -0.1656 29714TIP3 H145716 0.939 7.643 11.703 0.1693 -0.1044 2.7656 29714TIP3 H245717 0.936 7.530 11.603 -0.1126 2.9171 -0.8510 29715TIP3 OH245718 3.514 4.653 11.948 0.1996 0.0779 0.1772 29715TIP3 H145719 3.427 4.693 11.950 0.7264 1.2603 0.6742 29715TIP3 H245720 3.498 4.559 11.960 -1.0952 0.0890 -1.2660 29716TIP3 OH245721 9.391 3.012 1.666 0.7062 0.2493 -0.1389 29716TIP3 H145722 9.388 3.035 1.759 -0.3316 1.0858 -0.3608 29716TIP3 H245723 9.469 3.056 1.632 1.3250 -0.4040 0.4139 29717TIP3 OH245724 3.305 0.836 4.784 1.3470 -0.8001 0.5917 29717TIP3 H145725 3.394 0.805 4.802 1.2048 -1.4279 0.2597 29717TIP3 H245726 3.254 0.755 4.774 1.1312 -0.4702 -1.1784 29718TIP3 OH245727 9.103 4.385 2.038 0.2937 0.6211 0.6943 29718TIP3 H145728 9.034 4.336 2.083 -0.0649 -0.7326 -1.2142 29718TIP3 H245729 9.147 4.433 2.108 -1.5470 0.2734 2.1880 29719TIP3 OH245730 2.045 6.873 11.154 -0.0077 -0.2656 0.0222 29719TIP3 H145731 2.057 6.785 11.119 0.2123 -0.5356 0.7527 29719TIP3 H245732 1.998 6.860 11.237 -0.9660 0.3978 -0.3996 29720TIP3 OH245733 8.431 3.670 1.049 0.3734 0.2542 0.0013 29720TIP3 H145734 8.504 3.608 1.053 1.5124 1.5281 -0.6157 29720TIP3 H245735 8.464 3.750 1.090 -1.1877 0.3942 1.0997 29721TIP3 OH245736 7.567 5.274 4.494 -0.0824 0.6862 0.4936 29721TIP3 H145737 7.588 5.184 4.470 -1.5526 0.6129 -0.6530 29721TIP3 H245738 7.508 5.266 4.569 1.4282 0.8057 1.7615 29722TIP3 OH245739 0.551 3.350 10.673 0.2271 0.2116 -0.4292 29722TIP3 H145740 0.504 3.379 10.594 -0.2605 1.1212 0.1765 29722TIP3 H245741 0.624 3.412 10.681 -0.0701 0.4906 0.1596 29723TIP3 OH245742 6.597 9.167 9.807 0.1066 0.1604 -0.2633 29723TIP3 H145743 6.605 9.162 9.902 0.7385 0.5401 -0.2956 29723TIP3 H245744 6.509 9.133 9.789 0.0560 -0.0923 0.4368 29724TIP3 OH245745 10.664 6.262 8.760 0.3809 0.3233 0.7184 29724TIP3 H145746 10.684 6.282 8.669 0.7632 3.5537 1.3583 29724TIP3 H245747 10.642 6.169 8.761 -1.6989 0.6068 -2.9996 29725TIP3 OH245748 9.507 11.132 8.349 -0.0570 0.6278 0.2552 29725TIP3 H145749 9.456 11.136 8.268 0.0761 -1.2160 0.0293 29725TIP3 H245750 9.561 11.054 8.339 1.4661 1.5165 1.2830 29726TIP3 OH245751 6.384 3.117 1.860 0.5341 -0.3414 -0.0115 29726TIP3 H145752 6.332 3.059 1.916 1.2667 1.4844 2.7277 29726TIP3 H245753 6.327 3.192 1.843 1.2911 0.3981 0.6666 29727TIP3 OH245754 2.240 9.877 4.372 0.5140 -0.6768 0.2067 29727TIP3 H145755 2.169 9.902 4.431 -0.7813 0.4577 -1.7287 29727TIP3 H245756 2.235 9.939 4.300 4.3863 0.3477 0.5784 29728TIP3 OH245757 8.424 1.606 12.107 0.1526 0.2781 0.6855 29728TIP3 H145758 8.464 1.659 12.037 -0.0691 2.3879 2.0574 29728TIP3 H245759 8.331 1.603 12.084 0.4977 -1.7370 -0.7083 29729TIP3 OH245760 6.544 1.540 4.871 0.3543 -0.2281 0.2226 29729TIP3 H145761 6.458 1.499 4.877 0.4605 -0.2596 2.2009 29729TIP3 H245762 6.605 1.466 4.865 0.3167 -0.2345 -0.1033 29730TIP3 OH245763 0.811 3.852 13.473 0.3185 -0.1364 -0.1742 29730TIP3 H145764 0.901 3.883 13.489 0.8227 -1.1476 -0.9223 29730TIP3 H245765 0.820 3.757 13.467 -0.8068 -0.2411 -0.3258 29731TIP3 OH245766 1.924 9.432 9.918 -0.2716 0.3109 0.0775 29731TIP3 H145767 1.857 9.476 9.971 -2.9908 -0.7505 -2.2220 29731TIP3 H245768 1.974 9.504 9.879 -0.3574 1.1419 1.4198 29732TIP3 OH245769 8.225 6.634 3.541 -0.5103 0.1744 0.1265 29732TIP3 H145770 8.179 6.591 3.468 1.6601 0.0332 -1.2477 29732TIP3 H245771 8.158 6.646 3.608 -2.2617 -1.0449 -1.3158 29733TIP3 OH245772 8.799 9.615 12.440 -0.6059 -0.2710 0.7095 29733TIP3 H145773 8.764 9.627 12.352 -0.2223 -1.0305 0.4417 29733TIP3 H245774 8.841 9.529 12.437 -0.4424 -0.2284 1.5866 29734TIP3 OH245775 3.191 1.462 4.033 0.9711 0.0471 -1.0603 29734TIP3 H145776 3.244 1.522 4.085 0.7039 -1.3321 0.9244 29734TIP3 H245777 3.151 1.517 3.966 -0.5613 2.4549 1.6346 29735TIP3 OH245778 6.227 5.575 3.463 -0.1206 -0.4040 -0.4481 29735TIP3 H145779 6.248 5.540 3.549 -2.1514 -0.3845 0.1234 29735TIP3 H245780 6.152 5.523 3.433 0.0463 0.1060 -1.8506 29736TIP3 OH245781 2.264 11.155 3.925 -0.1905 -0.3041 0.6724 29736TIP3 H145782 2.321 11.085 3.895 -0.1681 0.1766 -0.4516 29736TIP3 H245783 2.314 11.235 3.910 -0.9069 0.0742 0.2551 29737TIP3 OH245784 4.585 10.750 4.104 -0.5475 0.3120 -0.2829 29737TIP3 H145785 4.552 10.838 4.085 0.9462 0.8257 -0.5908 29737TIP3 H245786 4.515 10.709 4.155 -1.1956 1.7256 0.0139 29738TIP3 OH245787 5.297 1.860 11.284 -0.0799 0.3561 -0.1593 29738TIP3 H145788 5.306 1.945 11.240 -0.4029 -0.3444 -1.6064 29738TIP3 H245789 5.248 1.806 11.223 0.4712 -1.0124 0.5722 29739TIP3 OH245790 8.444 9.098 3.889 -0.5271 -0.1063 -0.1654 29739TIP3 H145791 8.381 9.025 3.887 -1.0511 0.3438 -0.2991 29739TIP3 H245792 8.437 9.133 3.978 -0.6279 0.0805 -0.2462 29740TIP3 OH245793 7.688 0.744 0.410 0.3876 0.3813 -0.2151 29740TIP3 H145794 7.602 0.707 0.431 0.7781 0.9210 2.6901 29740TIP3 H245795 7.668 0.828 0.369 -0.4335 -0.0787 -0.8225 29741TIP3 OH245796 9.645 9.274 11.663 -0.3727 0.5355 -0.6912 29741TIP3 H145797 9.629 9.362 11.627 -0.8708 -0.1730 -2.2575 29741TIP3 H245798 9.563 9.250 11.706 -0.3891 0.6418 -0.6628 29742TIP3 OH245799 4.420 4.224 12.555 0.0250 0.4169 0.1819 29742TIP3 H145800 4.454 4.164 12.621 0.8571 -0.6076 -1.1155 29742TIP3 H245801 4.441 4.311 12.588 2.2395 -0.1337 0.3341 29743TIP3 OH245802 5.754 8.862 2.840 -0.4615 -0.0323 0.5135 29743TIP3 H145803 5.739 8.875 2.933 -1.5957 0.5300 0.2779 29743TIP3 H245804 5.818 8.930 2.816 -0.2761 -0.0885 0.8494 29744TIP3 OH245805 0.489 10.955 0.429 0.0349 0.3129 -0.5217 29744TIP3 H145806 0.458 10.986 0.514 -1.5938 -0.7958 -0.6680 29744TIP3 H245807 0.410 10.932 0.381 0.9735 -0.0982 -1.9580 29745TIP3 OH245808 2.109 5.515 10.273 -0.3191 -0.4426 -0.3343 29745TIP3 H145809 2.089 5.498 10.365 -0.3600 -0.1595 -0.2889 29745TIP3 H245810 2.063 5.597 10.254 0.2370 -0.1496 -0.4200 29746TIP3 OH245811 0.136 0.807 1.853 0.5384 -0.7684 -0.0360 29746TIP3 H145812 0.178 0.789 1.769 -0.9648 0.1826 -1.0596 29746TIP3 H245813 0.194 0.869 1.897 1.0361 -0.7813 -0.6612 29747TIP3 OH245814 8.876 6.028 0.496 0.5642 -0.0073 -0.0500 29747TIP3 H145815 8.969 6.045 0.481 0.7776 -0.2016 0.9929 29747TIP3 H245816 8.868 6.021 0.591 -0.4796 -0.2162 -0.1457 29748TIP3 OH245817 11.083 3.242 0.191 -0.0240 -0.1061 -0.1980 29748TIP3 H145818 11.010 3.294 0.156 0.8022 1.0351 -0.2875 29748TIP3 H245819 11.041 3.179 0.250 -1.1813 -0.2282 -1.1099 29749TIP3 OH245820 7.345 3.857 0.253 0.2289 -0.4439 0.0303 29749TIP3 H145821 7.343 3.866 0.158 -0.3977 -2.1649 -0.1627 29749TIP3 H245822 7.435 3.879 0.278 0.4323 -0.1165 -0.9830 29750TIP3 OH245823 1.899 6.452 9.496 -0.2000 0.5464 -0.4975 29750TIP3 H145824 1.832 6.387 9.475 -1.2957 1.4140 0.2243 29750TIP3 H245825 1.952 6.411 9.564 -0.0632 -0.0957 -0.9823 29751TIP3 OH245826 1.269 6.065 1.554 0.2713 -0.5050 -0.5306 29751TIP3 H145827 1.183 6.043 1.589 0.1584 -0.2433 -0.6413 29751TIP3 H245828 1.312 6.114 1.624 1.1280 -2.3832 0.3474 29752TIP3 OH245829 7.347 8.706 3.963 0.0194 -0.1383 0.5765 29752TIP3 H145830 7.262 8.752 3.962 0.2058 0.2112 0.5551 29752TIP3 H245831 7.326 8.618 3.993 -0.6456 -0.6429 -1.2770 29753TIP3 OH245832 3.900 5.748 12.997 0.2564 0.1243 0.3681 29753TIP3 H145833 3.843 5.675 13.020 0.9623 -1.2931 -2.0697 29753TIP3 H245834 3.969 5.746 13.064 0.3966 -1.6235 0.2221 29754TIP3 OH245835 5.633 2.138 3.301 -0.0096 0.0029 0.0295 29754TIP3 H145836 5.615 2.093 3.384 1.5241 0.4305 0.6282 29754TIP3 H245837 5.576 2.215 3.302 -1.2754 -0.9011 -0.1410 29755TIP3 OH245838 4.730 2.808 10.534 0.5260 -0.1524 0.5102 29755TIP3 H145839 4.702 2.875 10.472 0.9272 -1.9740 -1.7714 29755TIP3 H245840 4.648 2.763 10.559 0.1983 1.3693 2.3869 29756TIP3 OH245841 10.503 3.594 2.146 -0.1054 0.3164 -0.1684 29756TIP3 H145842 10.429 3.533 2.143 -1.2518 1.5258 1.8546 29756TIP3 H245843 10.567 3.551 2.201 0.2738 -0.2440 -1.0201 29757TIP3 OH245844 7.040 0.611 2.240 -0.0219 -0.0123 0.1726 29757TIP3 H145845 7.122 0.562 2.234 0.0365 0.1520 -0.5678 29757TIP3 H245846 7.049 0.664 2.319 0.5883 0.0014 0.0987 29758TIP3 OH245847 10.846 2.876 10.875 -0.1960 -0.3384 0.3032 29758TIP3 H145848 10.765 2.926 10.864 -0.0257 0.1099 1.0359 29758TIP3 H245849 10.819 2.784 10.869 -0.7778 -0.1935 0.6418 29759TIP3 OH245850 2.139 8.762 5.052 0.1332 0.5318 0.0297 29759TIP3 H145851 2.105 8.673 5.049 2.4075 -0.4563 1.1364 29759TIP3 H245852 2.232 8.753 5.032 0.4579 2.6578 0.3094 29760TIP3 OH245853 8.286 7.147 2.043 0.5461 -0.4007 -0.4137 29760TIP3 H145854 8.311 7.119 1.955 1.5513 -0.2991 -0.1708 29760TIP3 H245855 8.325 7.234 2.052 -1.1349 0.4040 -0.5498 29761TIP3 OH245856 9.307 8.461 3.559 0.5275 1.3168 0.4760 29761TIP3 H145857 9.322 8.446 3.466 0.2923 -1.1945 0.7739 29761TIP3 H245858 9.389 8.436 3.601 -0.0697 0.3293 1.0874 29762TIP3 OH245859 8.630 1.335 3.696 -0.1089 0.0699 -0.2834 29762TIP3 H145860 8.535 1.319 3.689 -0.1299 -0.1506 0.4318 29762TIP3 H245861 8.646 1.340 3.790 0.8048 -1.2156 -0.3495 29763TIP3 OH245862 11.037 8.630 3.247 0.0964 0.1238 -0.2020 29763TIP3 H145863 10.970 8.668 3.191 1.6496 -0.9035 -2.9678 29763TIP3 H245864 11.118 8.673 3.219 0.9021 -0.0792 1.6626 29764TIP3 OH245865 3.515 9.445 3.746 -0.5577 -0.0040 -0.0610 29764TIP3 H145866 3.574 9.376 3.776 0.2350 -0.5041 -2.5222 29764TIP3 H245867 3.444 9.399 3.702 -0.0900 0.7076 -1.6198 29765TIP3 OH245868 11.110 6.454 4.802 -0.4398 -0.0230 -0.2520 29765TIP3 H145869 11.071 6.538 4.780 -0.3799 0.2981 0.7825 29765TIP3 H245870 11.161 6.471 4.881 1.6836 -0.4586 -1.4484 29766TIP3 OH245871 11.423 5.955 0.232 0.5287 -0.1314 -0.0900 29766TIP3 H145872 11.405 6.040 0.193 2.4428 0.3343 -0.0797 29766TIP3 H245873 11.427 5.895 0.157 0.0197 -0.0626 -0.1771 29767TIP3 OH245874 8.176 9.673 13.081 0.5913 0.2065 0.1347 29767TIP3 H145875 8.099 9.627 13.046 0.7976 -0.3384 0.3863 29767TIP3 H245876 8.152 9.766 13.078 0.0393 0.0612 -0.0737 29768TIP3 OH245877 11.137 2.668 4.665 0.0008 -0.2966 -0.5700 29768TIP3 H145878 11.163 2.590 4.714 -0.4702 0.3487 0.7512 29768TIP3 H245879 11.187 2.740 4.705 -0.2102 0.2155 -1.1972 29769TIP3 OH245880 5.129 1.298 0.313 -0.1575 -0.3140 0.7304 29769TIP3 H145881 5.070 1.259 0.250 0.5038 0.1019 -0.1638 29769TIP3 H245882 5.132 1.391 0.290 -0.3140 -0.0494 1.7036 29770TIP3 OH245883 0.841 8.188 3.956 0.2216 0.1157 -0.1237 29770TIP3 H145884 0.903 8.208 3.887 0.9750 -0.0706 0.4900 29770TIP3 H245885 0.781 8.263 3.957 0.3814 0.2567 -0.7696 29771TIP3 OH245886 9.263 8.962 1.599 0.2086 -0.0849 0.4527 29771TIP3 H145887 9.238 9.051 1.576 0.2016 -0.6710 -2.0466 29771TIP3 H245888 9.186 8.925 1.642 -0.4345 0.5305 -0.1597 29772TIP3 OH245889 1.384 3.551 12.669 0.0373 -0.7216 -0.4075 29772TIP3 H145890 1.340 3.496 12.604 1.4875 -2.1815 -0.2042 29772TIP3 H245891 1.477 3.533 12.656 0.6133 2.0224 -0.6025 29773TIP3 OH245892 0.416 1.670 3.634 0.7031 -0.1145 0.5137 29773TIP3 H145893 0.387 1.687 3.724 1.6829 1.3513 0.5911 29773TIP3 H245894 0.369 1.591 3.609 -1.5603 0.8251 1.4220 29774TIP3 OH245895 3.569 1.796 12.847 -0.6128 -0.0837 0.3815 29774TIP3 H145896 3.548 1.781 12.940 1.1733 -0.0913 0.8299 29774TIP3 H245897 3.665 1.787 12.843 -0.6843 -0.3608 -1.5251 29775TIP3 OH245898 6.412 11.557 0.743 0.2584 -0.4865 -0.0024 29775TIP3 H145899 6.328 11.601 0.746 -0.4354 -1.7315 -0.4912 29775TIP3 H245900 6.426 11.537 0.650 2.5736 2.3802 -0.4368 29776TIP3 OH245901 5.560 3.829 3.632 0.2872 0.5018 -0.0427 29776TIP3 H145902 5.638 3.780 3.658 0.4679 0.8484 0.0818 29776TIP3 H245903 5.534 3.791 3.548 0.5304 0.3134 -0.0323 29777TIP3 OH245904 4.671 10.157 12.108 0.0166 -0.0402 0.1375 29777TIP3 H145905 4.578 10.133 12.112 -0.0409 -0.0662 -0.9242 29777TIP3 H245906 4.671 10.249 12.081 0.2966 -0.6238 -2.0387 29778TIP3 OH245907 10.756 8.204 10.318 -0.1880 -0.4270 -0.1083 29778TIP3 H145908 10.773 8.112 10.335 -0.0684 -0.2845 0.5568 29778TIP3 H245909 10.735 8.242 10.403 0.4631 0.3077 -0.2526 29779TIP3 OH245910 5.502 3.083 2.100 -0.5522 -0.2638 -0.1166 29779TIP3 H145911 5.561 3.141 2.149 2.0100 -2.7639 -0.0096 29779TIP3 H245912 5.447 3.043 2.168 1.2283 -1.7690 0.5135 29780TIP3 OH245913 2.386 10.550 9.236 0.5329 -0.1843 0.0484 29780TIP3 H145914 2.417 10.486 9.299 0.2155 1.1305 1.6233 29780TIP3 H245915 2.314 10.507 9.190 1.6609 -1.6489 -0.4461 29781TIP3 OH245916 10.966 0.329 0.232 0.1297 0.3999 -0.8418 29781TIP3 H145917 10.905 0.348 0.304 0.4068 0.9884 -0.7583 29781TIP3 H245918 11.041 0.387 0.248 0.4735 0.0759 -1.2519 29782TIP3 OH245919 1.820 9.021 2.232 0.5066 0.5080 -0.1293 29782TIP3 H145920 1.847 8.994 2.144 -0.4727 -0.3259 -0.1903 29782TIP3 H245921 1.893 8.997 2.288 0.8854 0.4821 -0.6240 29783TIP3 OH245922 9.588 8.440 1.349 0.2369 0.4708 -0.3941 29783TIP3 H145923 9.509 8.470 1.395 1.0424 -1.3442 2.4238 29783TIP3 H245924 9.565 8.353 1.318 0.2241 1.0852 -2.2049 29784TIP3 OH245925 7.238 7.508 12.403 0.1076 0.3292 0.1637 29784TIP3 H145926 7.246 7.442 12.334 0.6518 1.2626 -0.6974 29784TIP3 H245927 7.329 7.528 12.428 -0.0849 -0.5474 1.7252 29785TIP3 OH245928 10.221 3.186 0.480 -0.6437 0.2062 0.0235 29785TIP3 H145929 10.314 3.187 0.504 -0.9799 0.9961 1.4190 29785TIP3 H245930 10.218 3.230 0.395 0.3565 -0.6670 -0.4780 29786TIP3 OH245931 3.597 1.645 2.912 -0.4978 -0.3719 -0.2756 29786TIP3 H145932 3.586 1.701 2.835 0.7461 0.2445 -0.0282 29786TIP3 H245933 3.577 1.557 2.881 -2.5161 0.1897 -0.6598 29787TIP3 OH245934 4.237 4.837 4.272 -0.5070 0.0885 0.7537 29787TIP3 H145935 4.332 4.844 4.286 -0.6678 2.8163 1.0433 29787TIP3 H245936 4.201 4.822 4.360 -0.4465 1.1333 0.9715 29788TIP3 OH245937 3.961 3.004 11.454 0.0768 -0.3206 -0.2832 29788TIP3 H145938 3.956 2.977 11.546 1.8054 -1.3299 -0.4426 29788TIP3 H245939 4.036 3.063 11.451 -0.1361 -0.0803 -1.0240 29789TIP3 OH245940 11.497 2.692 13.421 -0.0235 -0.4396 0.1552 29789TIP3 H145941 11.575 2.719 13.372 -0.1620 -0.2147 0.0539 29789TIP3 H245942 11.526 2.618 13.474 0.4873 0.1983 0.7820 29790TIP3 OH245943 11.296 3.002 13.284 0.1789 0.0092 0.3345 29790TIP3 H145944 11.278 2.958 13.366 1.1851 -1.5289 -0.2380 29790TIP3 H245945 11.353 3.075 13.307 -0.3512 0.1845 1.1124 29791TIP3 OH245946 6.614 8.395 11.871 -0.3229 0.6784 0.3095 29791TIP3 H145947 6.556 8.445 11.927 -1.0188 -0.3378 0.5105 29791TIP3 H245948 6.630 8.452 11.796 -0.3087 1.5802 0.9818 29792TIP3 OH245949 1.277 7.248 2.047 0.6217 0.0450 -0.0928 29792TIP3 H145950 1.310 7.312 1.984 -1.0706 -0.7261 -1.8688 29792TIP3 H245951 1.187 7.233 2.021 0.8260 -2.7496 0.5077 29793TIP3 OH245952 3.899 2.077 3.958 0.0695 0.2019 -0.0237 29793TIP3 H145953 3.855 1.997 3.931 -1.5444 1.0650 -0.0513 29793TIP3 H245954 3.912 2.127 3.877 1.0140 0.0074 -0.0016 29794TIP3 OH245955 0.679 0.784 1.997 0.0103 -0.6843 -0.0862 29794TIP3 H145956 0.668 0.819 2.085 -1.0251 2.2098 -1.2284 29794TIP3 H245957 0.747 0.717 2.005 1.1841 0.6926 2.5988 29795TIP3 OH245958 1.349 3.691 10.654 0.4610 0.1201 0.2754 29795TIP3 H145959 1.260 3.711 10.682 -0.5778 -1.3022 -1.7308 29795TIP3 H245960 1.405 3.728 10.722 -1.6885 -0.0147 2.2216 29796TIP3 OH245961 9.245 11.094 12.364 0.2851 0.0432 0.1922 29796TIP3 H145962 9.205 11.054 12.287 0.8615 -0.3728 0.0965 29796TIP3 H245963 9.329 11.047 12.374 1.5032 1.9416 -0.5802 29797TIP3 OH245964 3.945 5.264 0.855 -0.4731 -0.3344 0.1955 29797TIP3 H145965 3.953 5.300 0.943 -1.0648 0.3530 -0.0227 29797TIP3 H245966 3.885 5.323 0.810 1.4749 0.6116 -1.3507 29798TIP3 OH245967 7.743 4.675 0.316 0.2130 -0.2109 0.5348 29798TIP3 H145968 7.763 4.768 0.306 1.9784 -0.5938 0.1652 29798TIP3 H245969 7.677 4.671 0.385 2.1850 1.1249 2.6198 29799TIP3 OH245970 2.567 3.372 0.578 0.3190 0.2766 -0.6360 29799TIP3 H145971 2.596 3.442 0.636 -0.6818 0.4606 -0.3265 29799TIP3 H245972 2.636 3.363 0.513 1.3827 0.1850 0.4802 29800TIP3 OH245973 7.385 7.448 3.217 -0.1033 0.6953 -0.2241 29800TIP3 H145974 7.434 7.389 3.158 0.5342 -0.7686 1.6582 29800TIP3 H245975 7.294 7.420 3.209 -0.0519 0.6494 -0.6622 29801TIP3 OH245976 9.398 7.960 12.407 -0.1578 0.4220 0.2450 29801TIP3 H145977 9.326 7.986 12.464 -0.6115 0.2311 -0.2294 29801TIP3 H245978 9.442 8.042 12.384 -0.8905 0.6626 -0.3332 29802TIP3 OH245979 1.341 6.151 2.799 -0.2651 0.0915 0.1579 29802TIP3 H145980 1.267 6.172 2.856 -0.0551 0.3891 0.3220 29802TIP3 H245981 1.340 6.055 2.794 -0.4600 0.0777 0.4252 29803TIP3 OH245982 1.952 3.597 3.707 -0.4812 0.4977 -0.1665 29803TIP3 H145983 1.927 3.567 3.620 -1.5221 2.4259 -0.5831 29803TIP3 H245984 1.870 3.609 3.754 -0.0331 1.1151 0.4914 29804TIP3 OH245985 1.704 1.748 3.897 0.2253 -0.0236 -0.3330 29804TIP3 H145986 1.651 1.713 3.825 -1.0242 1.2916 -0.0924 29804TIP3 H245987 1.688 1.842 3.895 1.0056 0.1606 1.0074 29805TIP3 OH245988 0.274 6.915 2.542 -0.0113 -0.3920 0.2361 29805TIP3 H145989 0.308 6.837 2.499 -0.0777 -0.4391 0.2707 29805TIP3 H245990 0.318 6.918 2.627 2.5487 1.3802 -1.0066 29806TIP3 OH245991 0.394 11.115 0.996 -0.5213 0.1799 -0.0700 29806TIP3 H145992 0.403 11.083 1.086 0.6288 -2.1624 -0.9354 29806TIP3 H245993 0.306 11.087 0.970 -0.5677 0.1811 0.0840 29807TIP3 OH245994 3.978 9.292 11.944 0.3681 -0.4897 0.2372 29807TIP3 H145995 3.959 9.293 11.850 0.4350 -0.9278 0.2167 29807TIP3 H245996 3.908 9.239 11.982 -0.6400 1.0862 0.6656 29808TIP3 OH245997 8.812 4.408 1.664 -0.1099 -0.0566 0.2829 29808TIP3 H145998 8.834 4.432 1.754 0.9220 -1.9112 0.5706 29808TIP3 H245999 8.885 4.440 1.612 0.1155 -0.4765 0.3401 29809TIP3 OH246000 5.882 5.816 3.838 0.0420 0.0321 -0.0666 29809TIP3 H146001 5.863 5.746 3.901 -0.8595 0.6655 0.3727 29809TIP3 H246002 5.978 5.825 3.840 -0.0053 0.3177 1.5094 29810TIP3 OH246003 9.715 0.740 2.999 -0.1370 0.5940 -0.2457 29810TIP3 H146004 9.780 0.732 3.069 2.1998 0.8967 -2.2152 29810TIP3 H246005 9.651 0.803 3.032 -0.2198 -0.6969 2.3124 29811TIP3 OH246006 11.160 4.941 12.398 0.1969 0.2973 0.2292 29811TIP3 H146007 11.106 4.991 12.337 -1.1311 0.8007 1.7670 29811TIP3 H246008 11.109 4.862 12.417 0.6243 0.1188 0.6511 29812TIP3 OH246009 4.257 3.331 11.730 -0.3725 -0.4211 -0.0453 29812TIP3 H146010 4.162 3.340 11.740 -0.0541 1.5173 2.0219 29812TIP3 H246011 4.287 3.294 11.813 0.8184 0.3958 -0.0868 29813TIP3 OH246012 11.162 7.767 13.079 -0.8395 -0.2764 -0.3648 29813TIP3 H146013 11.228 7.756 13.148 -1.2589 -0.0890 0.0744 29813TIP3 H246014 11.129 7.856 13.092 0.0879 0.2894 -1.7199 29814TIP3 OH246015 0.933 8.801 10.890 0.3382 -0.7617 0.0293 29814TIP3 H146016 0.977 8.847 10.818 -1.6011 -1.3634 -1.6371 29814TIP3 H246017 0.935 8.862 10.963 1.1322 0.4406 -0.9677 29815TIP3 OH246018 0.638 7.060 5.068 0.4603 -0.3367 0.0041 29815TIP3 H146019 0.702 7.129 5.050 1.1135 -0.7347 0.7603 29815TIP3 H246020 0.553 7.104 5.063 0.7362 0.0990 -1.5043 29816TIP3 OH246021 10.564 2.164 10.538 -0.0930 0.0132 -0.1363 29816TIP3 H146022 10.608 2.084 10.568 -0.4642 -0.1780 -0.0952 29816TIP3 H246023 10.569 2.223 10.613 -0.8594 -0.4006 0.2601 29817TIP3 OH246024 7.947 7.536 1.204 -0.1438 0.0548 -0.2347 29817TIP3 H146025 7.878 7.590 1.164 0.0558 0.1584 -0.4370 29817TIP3 H246026 7.985 7.487 1.131 0.5015 0.5555 -0.2406 29818TIP3 OH246027 1.564 10.345 8.791 0.0357 0.0289 0.1725 29818TIP3 H146028 1.554 10.308 8.703 1.5079 1.5004 -0.6673 29818TIP3 H246029 1.626 10.287 8.835 -1.1650 -1.0592 0.4959 29819TIP3 OH246030 3.724 6.226 2.350 0.0821 0.2266 0.0628 29819TIP3 H146031 3.641 6.233 2.398 -0.2552 -0.6071 -0.3841 29819TIP3 H246032 3.780 6.291 2.391 -0.7240 0.6578 0.5199 29820TIP3 OH246033 0.485 5.710 3.778 0.2981 0.1419 0.0528 29820TIP3 H146034 0.429 5.715 3.701 -1.4484 0.2035 1.2900 29820TIP3 H246035 0.439 5.760 3.845 1.6069 -0.2062 1.2618 29821TIP3 OH246036 6.452 6.809 2.349 0.2010 0.2673 -0.6093 29821TIP3 H146037 6.363 6.843 2.334 -0.7572 -1.9724 -0.4352 29821TIP3 H246038 6.503 6.842 2.275 -1.0328 0.7044 -1.3024 29822TIP3 OH246039 1.553 7.557 3.734 0.3686 -0.4199 -0.8044 29822TIP3 H146040 1.584 7.467 3.750 0.5576 -0.0301 1.2409 29822TIP3 H246041 1.633 7.610 3.738 0.1411 -0.0561 -1.1236 29823TIP3 OH246042 9.314 9.013 1.223 0.0488 -0.3171 0.0561 29823TIP3 H146043 9.315 9.108 1.228 -1.0500 -0.0758 -2.6629 29823TIP3 H246044 9.355 8.984 1.304 -0.9854 2.4162 1.6874 29824TIP3 OH246045 2.836 8.162 13.488 0.2900 0.1625 -0.6783 29824TIP3 H146046 2.902 8.121 13.544 0.3659 -0.7704 -1.4155 29824TIP3 H246047 2.753 8.147 13.534 0.2612 -1.2615 -1.1295 29825TIP3 OH246048 0.585 5.139 4.379 -0.2188 -0.4845 -0.5949 29825TIP3 H146049 0.649 5.070 4.360 0.1999 0.2327 -1.8870 29825TIP3 H246050 0.615 5.214 4.328 -0.2338 0.9281 1.3581 29826TIP3 OH246051 0.339 2.527 3.337 -0.2143 0.4863 0.3126 29826TIP3 H146052 0.326 2.535 3.243 -0.9024 -0.1330 0.3472 29826TIP3 H246053 0.350 2.617 3.368 -0.9506 0.7623 -0.2205 29827TIP3 OH246054 3.371 1.387 1.555 -0.4638 -0.3499 0.0075 29827TIP3 H146055 3.406 1.299 1.538 1.2257 0.5405 -1.4024 29827TIP3 H246056 3.447 1.445 1.550 -1.7181 1.3402 -0.3686 29828TIP3 OH246057 9.161 7.482 3.236 -0.6692 0.1841 0.2605 29828TIP3 H146058 9.198 7.393 3.233 2.6928 1.4182 0.1208 29828TIP3 H246059 9.162 7.505 3.329 2.5069 1.3952 0.0781 29829TIP3 OH246060 6.441 8.896 10.459 -0.2983 -0.1868 -0.3649 29829TIP3 H146061 6.508 8.932 10.401 -0.1587 -1.4772 -1.0614 29829TIP3 H246062 6.359 8.933 10.426 -0.1624 -0.4792 -1.0653 29830TIP3 OH246063 7.646 8.456 10.180 -0.2237 -0.0332 -0.6694 29830TIP3 H146064 7.674 8.511 10.254 -0.4411 0.2768 -0.8161 29830TIP3 H246065 7.715 8.391 10.172 -0.5939 -0.5734 0.3300 29831TIP3 OH246066 2.173 10.627 13.116 -0.3139 0.4085 -0.3115 29831TIP3 H146067 2.243 10.562 13.122 0.6150 1.4258 0.2933 29831TIP3 H246068 2.106 10.596 13.177 -0.4520 -0.6272 -0.9704 29832TIP3 OH246069 3.581 1.257 4.987 -0.8689 0.2249 0.0232 29832TIP3 H146070 3.638 1.291 5.056 -0.1707 1.1088 -0.9723 29832TIP3 H246071 3.594 1.162 4.990 1.5364 0.4542 -0.9066 29833TIP3 OH246072 10.152 8.330 9.527 -0.0079 0.0502 0.7404 29833TIP3 H146073 10.098 8.281 9.466 0.2919 -0.9989 1.2957 29833TIP3 H246074 10.242 8.306 9.506 0.4050 2.5971 -0.8829 29834TIP3 OH246075 4.608 9.925 0.152 1.1330 0.4413 -0.5127 29834TIP3 H146076 4.685 9.869 0.144 1.5483 0.8828 0.2333 29834TIP3 H246077 4.554 9.882 0.219 0.2808 -0.3575 -1.6874 29835TIP3 OH246078 4.437 0.714 0.291 0.4475 -0.2981 0.0120 29835TIP3 H146079 4.417 0.767 0.367 -0.2139 0.5340 -0.7163 29835TIP3 H246080 4.495 0.645 0.323 0.1058 -0.0104 1.2637 29836TIP3 OH246081 4.896 10.306 9.272 0.2457 0.0691 -0.0460 29836TIP3 H146082 4.960 10.237 9.253 0.2738 0.2177 -0.5066 29836TIP3 H246083 4.816 10.278 9.228 -0.3766 -0.7021 1.4963 29837TIP3 OH246084 10.941 8.221 2.133 0.1672 -0.7703 0.2657 29837TIP3 H146085 10.876 8.290 2.122 1.5705 0.4284 -0.8974 29837TIP3 H246086 10.889 8.140 2.142 -1.5071 0.3626 1.5230 29838TIP3 OH246087 9.942 3.908 10.315 0.4815 -0.5971 0.1984 29838TIP3 H146088 9.874 3.849 10.282 1.4088 -1.0911 -0.9027 29838TIP3 H246089 10.012 3.901 10.251 1.6220 -0.1843 1.3709 29839TIP3 OH246090 2.441 10.072 1.472 -0.2425 0.2469 0.1768 29839TIP3 H146091 2.390 10.140 1.430 -1.4551 -0.7710 -0.0631 29839TIP3 H246092 2.429 9.995 1.416 -0.3247 -0.6251 1.3515 29840TIP3 OH246093 10.757 9.234 2.719 -0.0329 0.2765 0.1140 29840TIP3 H146094 10.705 9.175 2.773 -2.3659 1.5405 -0.5888 29840TIP3 H246095 10.816 9.177 2.669 1.3562 -0.9974 3.0039 29841TIP3 OH246096 3.105 2.620 4.332 -0.0627 0.1894 0.6121 29841TIP3 H146097 3.197 2.633 4.353 0.7708 -0.1190 -2.4052 29841TIP3 H246098 3.100 2.529 4.302 -1.2138 0.3834 0.1430 29842TIP3 OH246099 10.225 1.467 10.580 -0.3353 0.0452 -0.0891 29842TIP3 H146100 10.294 1.509 10.631 0.4030 -0.9739 -0.2102 29842TIP3 H246101 10.205 1.530 10.510 -0.2006 0.7469 0.4880 29843TIP3 OH246102 2.651 3.455 4.404 -0.3447 0.0989 0.1415 29843TIP3 H146103 2.663 3.472 4.311 0.9944 -0.1324 0.2501 29843TIP3 H246104 2.688 3.532 4.448 0.7617 -0.6089 0.5024 29844TIP3 OH246105 5.869 0.078 0.026 0.0642 0.1919 -0.0992 29844TIP3 H146106 5.835 0.013 -0.035 0.0823 -0.1653 0.2623 29844TIP3 H246107 5.804 0.082 0.096 0.0618 0.5678 -0.1207 29845TIP3 OH246108 9.530 0.720 0.702 -0.5702 0.5849 -0.2625 29845TIP3 H146109 9.456 0.777 0.724 -0.0620 1.0244 0.3366 29845TIP3 H246110 9.567 0.758 0.622 -1.2548 0.1001 -0.8249 29846TIP3 OH246111 11.153 8.280 9.313 -0.1861 -0.6764 0.0301 29846TIP3 H146112 11.216 8.290 9.241 3.2893 0.4735 2.9763 29846TIP3 H246113 11.185 8.206 9.363 0.9835 1.8780 3.4282 29847TIP3 OH246114 8.477 4.310 3.170 0.7136 -0.0237 -0.0076 29847TIP3 H146115 8.511 4.316 3.260 0.4520 -0.7578 0.1533 29847TIP3 H246116 8.396 4.259 3.179 -0.2458 1.3843 -0.4345 29848TIP3 OH246117 9.744 6.761 12.442 0.3947 -0.1247 -0.2809 29848TIP3 H146118 9.710 6.794 12.525 -3.0607 0.6207 -1.8129 29848TIP3 H246119 9.837 6.781 12.444 -0.1338 2.7569 2.1126 29849TIP3 OH246120 2.634 0.410 1.218 -0.5065 -0.1132 -0.2653 29849TIP3 H146121 2.662 0.319 1.214 0.6954 0.2400 -0.1355 29849TIP3 H246122 2.667 0.442 1.302 -2.0086 0.1098 0.2779 29850TIP3 OH246123 5.364 5.366 12.811 0.0727 -0.2864 -0.6692 29850TIP3 H146124 5.345 5.374 12.905 -0.0309 0.1089 -0.7218 29850TIP3 H246125 5.278 5.372 12.769 0.1450 -0.2047 -0.8048 29851TIP3 OH246126 0.692 7.105 4.639 0.0697 -0.2158 0.3934 29851TIP3 H146127 0.754 7.156 4.692 0.8503 0.9713 -1.5856 29851TIP3 H246128 0.608 7.114 4.686 0.3927 2.0763 0.6615 29852TIP3 OH246129 10.260 5.638 2.668 -0.3919 0.5363 -0.2568 29852TIP3 H146130 10.327 5.705 2.681 -0.9361 0.6905 2.3098 29852TIP3 H246131 10.309 5.557 2.655 0.2626 1.1018 -1.4691 29853TIP3 OH246132 10.864 5.435 0.620 -0.8888 -0.9418 0.4537 29853TIP3 H146133 10.813 5.417 0.541 -2.2163 -1.7262 1.4395 29853TIP3 H246134 10.940 5.377 0.613 -0.2994 -0.0602 -0.8407 29854TIP3 OH246135 3.270 11.486 0.366 -0.2802 -0.1206 -0.1040 29854TIP3 H146136 3.292 11.486 0.273 2.7717 0.6747 0.5166 29854TIP3 H246137 3.340 11.436 0.408 -2.3717 -1.7901 1.7076 29855TIP3 OH246138 11.084 9.388 11.851 -0.3939 -0.1458 -0.1581 29855TIP3 H146139 11.004 9.385 11.903 -0.3762 -0.6470 -0.1585 29855TIP3 H246140 11.128 9.467 11.880 -1.2421 0.5447 -0.6696 29856TIP3 OH246141 3.139 8.649 1.032 0.3231 0.1886 0.4014 29856TIP3 H146142 3.158 8.579 0.971 0.1887 -1.2557 1.9357 29856TIP3 H246143 3.044 8.649 1.040 0.3024 0.7443 0.2053 29857TIP3 OH246144 0.877 7.212 5.022 0.0441 0.1160 0.1836 29857TIP3 H146145 0.897 7.224 4.929 0.6873 0.5175 0.3659 29857TIP3 H246146 0.958 7.178 5.060 0.1025 0.8893 0.7702 29858TIP3 OH246147 8.133 11.500 12.154 0.6512 0.2571 -0.3135 29858TIP3 H146148 8.078 11.461 12.221 0.6611 2.7396 1.2531 29858TIP3 H246149 8.072 11.532 12.088 0.4826 -0.1567 -0.3606 29859TIP3 OH246150 4.194 5.001 4.946 0.1499 -0.2195 0.1398 29859TIP3 H146151 4.232 4.979 5.031 1.2858 0.8635 -0.0553 29859TIP3 H246152 4.178 5.095 4.951 -1.5888 -0.4702 -0.1706 29860TIP3 OH246153 2.703 6.638 2.684 -0.0685 0.0035 -0.1798 29860TIP3 H146154 2.647 6.632 2.607 -2.2132 1.5102 1.1698 29860TIP3 H246155 2.752 6.555 2.684 -1.5815 -0.9645 -1.9595 29861TIP3 OH246156 0.298 6.033 13.240 -0.0184 0.3864 0.4559 29861TIP3 H146157 0.232 6.071 13.183 -0.6827 0.3221 1.1622 29861TIP3 H246158 0.295 5.939 13.223 -0.1944 0.3710 0.5678 29862TIP3 OH246159 9.828 1.404 0.039 0.1118 -0.8627 -0.1320 29862TIP3 H146160 9.755 1.466 0.033 2.3295 1.9758 -0.3879 29862TIP3 H246161 9.852 1.386 -0.052 -0.7906 -2.5214 -0.0642 29863TIP3 OH246162 5.232 6.796 9.955 -0.5431 0.6852 -0.3132 29863TIP3 H146163 5.266 6.787 9.865 1.6857 1.6050 0.3553 29863TIP3 H246164 5.307 6.773 10.011 -1.8395 0.2945 1.3273 29864TIP3 OH246165 3.701 2.698 13.299 0.1715 0.4395 0.4442 29864TIP3 H146166 3.725 2.729 13.386 -3.1784 0.2391 1.5663 29864TIP3 H246167 3.650 2.770 13.261 2.0789 0.7785 -1.6925 29865TIP3 OH246168 9.458 6.374 1.796 0.5319 -0.2106 -0.3071 29865TIP3 H146169 9.432 6.382 1.887 -1.4608 1.4310 -0.9306 29865TIP3 H246170 9.386 6.327 1.754 0.9425 -0.0692 -1.2076 29866TIP3 OH246171 5.846 3.225 11.810 0.3117 0.4731 -0.1180 29866TIP3 H146172 5.773 3.219 11.872 0.6960 0.8867 0.3836 29866TIP3 H246173 5.878 3.135 11.802 0.0409 0.3646 0.0159 29867TIP3 OH246174 9.713 4.521 2.687 0.3599 0.2198 0.3895 29867TIP3 H146175 9.729 4.506 2.780 0.7649 0.5560 0.3750 29867TIP3 H246176 9.744 4.441 2.644 0.5956 0.2524 0.5004 29868TIP3 OH246177 3.177 5.116 10.086 0.2775 0.3923 0.0248 29868TIP3 H146178 3.197 5.025 10.065 0.5083 -0.0718 2.0709 29868TIP3 H246179 3.256 5.150 10.126 0.0538 1.3946 -0.3503 29869TIP3 OH246180 1.143 5.825 10.188 -0.0539 -0.0782 0.2228 29869TIP3 H146181 1.221 5.794 10.233 -1.2087 -1.9686 1.0424 29869TIP3 H246182 1.100 5.883 10.251 0.7315 1.0913 -0.2891 29870TIP3 OH246183 5.388 11.077 2.567 -0.2767 -0.5998 -0.4173 29870TIP3 H146184 5.338 11.153 2.598 0.4204 0.9676 -2.8721 29870TIP3 H246185 5.437 11.110 2.492 2.4625 -2.7332 0.2757 29871TIP3 OH246186 1.220 8.382 3.740 -0.0678 0.2141 0.3361 29871TIP3 H146187 1.276 8.309 3.765 0.5432 0.3352 -0.6163 29871TIP3 H246188 1.252 8.408 3.653 0.2970 2.1331 0.9805 29872TIP3 OH246189 9.092 0.933 4.587 0.3785 -0.3105 0.2021 29872TIP3 H146190 9.178 0.969 4.607 0.3302 -0.1441 0.1097 29872TIP3 H246191 9.032 0.976 4.647 0.1788 0.4523 -0.5244 29873TIP3 OH246192 4.842 3.021 3.115 -0.0443 -0.4782 -0.4752 29873TIP3 H146193 4.832 2.928 3.095 -0.7844 -0.4912 -0.0919 29873TIP3 H246194 4.853 3.063 3.030 -0.3763 -0.8422 -0.7015 29874TIP3 OH246195 1.038 6.161 1.994 0.2985 0.1784 -0.0209 29874TIP3 H146196 1.080 6.077 1.975 1.9144 0.7716 0.7537 29874TIP3 H246197 1.053 6.214 1.916 -0.0365 -0.0027 -0.2064 29875TIP3 OH246198 1.814 0.067 5.097 -0.0673 0.1190 0.6119 29875TIP3 H146199 1.895 0.037 5.139 0.8912 0.4069 -0.9549 29875TIP3 H246200 1.759 -0.012 5.093 1.2634 -0.8071 -0.7922 29876TIP3 OH246201 2.247 5.884 11.961 -0.3144 0.6627 0.6226 29876TIP3 H146202 2.227 5.812 12.021 1.7658 -0.8184 -0.3285 29876TIP3 H246203 2.323 5.928 12.000 0.8354 -0.0952 -0.6864 29877TIP3 OH246204 10.121 2.042 12.963 -0.2986 0.0533 -0.0615 29877TIP3 H146205 10.108 2.046 13.058 1.2562 -1.0236 0.2318 29877TIP3 H246206 10.175 1.964 12.949 -1.7649 -0.6804 -2.0000 29878TIP3 OH246207 0.856 7.862 1.836 -0.7324 -0.6766 0.7060 29878TIP3 H146208 0.791 7.793 1.819 -0.2603 -0.8353 -0.5909 29878TIP3 H246209 0.882 7.891 1.749 -0.0252 0.3071 1.2327 29879TIP3 OH246210 4.187 9.240 3.845 0.0035 0.3480 0.2366 29879TIP3 H146211 4.265 9.287 3.815 -0.1243 -0.2915 -1.1968 29879TIP3 H246212 4.119 9.265 3.782 -0.5975 -0.1217 0.6922 29880TIP3 OH246213 0.660 7.238 2.122 0.2550 -0.2996 -0.1655 29880TIP3 H146214 0.636 7.161 2.069 2.0442 -0.4468 -0.8342 29880TIP3 H246215 0.585 7.251 2.179 -0.5630 -1.8890 -0.7885 29881TIP3 OH246216 4.074 6.192 10.184 -0.0445 0.1979 -0.8941 29881TIP3 H146217 3.998 6.191 10.242 0.4257 2.7707 -0.1306 29881TIP3 H246218 4.040 6.226 10.101 0.1032 0.6375 -0.7797 29882TIP3 OH246219 4.606 6.905 3.633 0.0143 -0.1709 -0.0494 29882TIP3 H146220 4.634 6.963 3.562 2.2769 -0.7507 0.2763 29882TIP3 H246221 4.588 6.963 3.706 0.2135 0.2619 -0.3371 29883TIP3 OH246222 8.543 1.499 10.249 -0.0278 0.0002 0.3649 29883TIP3 H146223 8.628 1.510 10.291 0.5581 -1.4154 -0.3504 29883TIP3 H246224 8.542 1.563 10.178 0.6315 -0.2370 0.1315 29884TIP3 OH246225 9.395 0.174 4.188 -0.7194 0.1194 -0.2784 29884TIP3 H146226 9.486 0.149 4.201 -0.9765 -0.4523 0.5034 29884TIP3 H246227 9.374 0.143 4.099 0.0107 0.7905 -0.6914 29885TIP3 OH246228 2.914 10.989 2.935 0.0028 0.4180 -0.7916 29885TIP3 H146229 2.953 11.077 2.940 -1.3647 1.1094 -1.5497 29885TIP3 H246230 2.964 10.937 2.998 0.9277 1.7108 -0.4060 29886TIP3 OH246231 10.528 5.890 10.986 -0.0677 -0.0461 0.4211 29886TIP3 H146232 10.600 5.883 11.049 -0.3961 -0.4452 0.7545 29886TIP3 H246233 10.471 5.816 11.007 0.9650 -1.5854 -1.7991 29887TIP3 OH246234 1.472 0.140 3.331 0.0787 0.4692 -0.0973 29887TIP3 H146235 1.486 0.076 3.401 -0.8486 1.7300 1.2996 29887TIP3 H246236 1.377 0.140 3.318 0.2336 0.2463 -1.4147 29888TIP3 OH246237 10.566 7.984 0.571 0.1866 0.0085 0.0008 29888TIP3 H146238 10.533 8.073 0.564 -0.6920 -0.4099 -2.5674 29888TIP3 H246239 10.511 7.934 0.511 1.3838 -2.0348 0.5131 29889TIP3 OH246240 4.723 2.229 0.196 0.3827 0.0289 0.4769 29889TIP3 H146241 4.767 2.176 0.263 -0.0819 -0.3944 0.4575 29889TIP3 H246242 4.651 2.174 0.167 0.6872 0.1408 -0.5043 29890TIP3 OH246243 1.815 6.698 4.023 0.1073 -0.6890 0.1402 29890TIP3 H146244 1.760 6.768 3.987 1.4986 1.0092 1.1863 29890TIP3 H246245 1.828 6.722 4.114 -0.6389 -3.1930 0.9892 29891TIP3 OH246246 5.246 1.845 0.281 -0.2710 0.0773 -0.1239 29891TIP3 H146247 5.278 1.845 0.191 -1.9449 0.4312 -0.7627 29891TIP3 H246248 5.237 1.938 0.304 -0.3083 -0.0144 0.2493 29892TIP3 OH246249 8.160 2.610 4.478 0.3410 0.4864 0.0712 29892TIP3 H146250 8.222 2.632 4.408 -0.8193 -1.0475 -1.5194 29892TIP3 H246251 8.147 2.516 4.469 -3.3176 0.9330 -0.6337 29893TIP3 OH246252 3.619 4.941 2.838 -0.3882 0.1037 0.0114 29893TIP3 H146253 3.549 4.954 2.903 0.8687 -0.3283 1.5282 29893TIP3 H246254 3.620 4.846 2.823 -0.1895 0.1175 -0.0634 29894TIP3 OH246255 0.429 0.667 0.164 0.2288 0.1758 -0.0755 29894TIP3 H146256 0.374 0.592 0.140 -0.9851 0.8934 0.3234 29894TIP3 H246257 0.366 0.734 0.190 1.3756 0.2818 2.6662 29895TIP3 OH246258 9.708 5.734 10.895 -0.1192 0.0697 -0.5395 29895TIP3 H146259 9.795 5.727 10.854 -0.5150 0.5647 -1.4966 29895TIP3 H246260 9.647 5.723 10.822 -0.8822 -0.9304 0.2239 29896TIP3 OH246261 2.232 0.744 2.509 -0.2304 0.0362 0.2977 29896TIP3 H146262 2.163 0.686 2.542 -1.1836 1.3530 0.7335 29896TIP3 H246263 2.239 0.813 2.576 1.6355 -0.1337 0.3413 29897TIP3 OH246264 11.209 4.988 3.717 0.0666 -0.9908 -0.0249 29897TIP3 H146265 11.177 4.914 3.768 0.6411 -1.5999 -0.5340 29897TIP3 H246266 11.210 4.956 3.627 3.7772 -1.6764 0.1025 29898TIP3 OH246267 7.535 1.603 2.209 -0.1663 0.4441 -0.2883 29898TIP3 H146268 7.630 1.603 2.224 0.1244 0.8529 -1.9423 29898TIP3 H246269 7.525 1.639 2.121 -1.7595 -0.8802 -0.6965 29899TIP3 OH246270 0.901 7.392 3.973 0.0987 -0.6815 -0.3968 29899TIP3 H146271 0.978 7.440 4.003 -0.3648 -0.9364 1.2795 29899TIP3 H246272 0.833 7.413 4.037 -0.1744 -3.4111 0.3310 29900TIP3 OH246273 0.522 1.457 12.563 0.2258 -0.9364 -1.1118 29900TIP3 H146274 0.547 1.512 12.488 -0.7930 -0.9622 -1.4802 29900TIP3 H246275 0.502 1.372 12.525 0.1962 -1.0972 -0.7400 29901TIP3 OH246276 2.589 4.830 10.486 0.2816 -0.5030 -0.3573 29901TIP3 H146277 2.683 4.819 10.501 0.2388 -1.3606 -0.6590 29901TIP3 H246278 2.582 4.915 10.442 0.7875 0.1312 0.7643 29902TIP3 OH246279 3.911 1.412 3.237 0.3306 -0.1342 -0.0185 29902TIP3 H146280 3.959 1.330 3.228 0.6410 -0.0362 0.6348 29902TIP3 H246281 3.822 1.391 3.212 0.7552 -0.2686 -1.4815 29903TIP3 OH246282 10.996 2.045 11.738 0.4493 -0.4161 -0.0324 29903TIP3 H146283 11.038 1.961 11.758 0.5524 -0.2578 0.4284 29903TIP3 H246284 10.988 2.046 11.642 3.4779 0.4673 -0.3681 29904TIP3 OH246285 8.397 2.593 3.903 0.2546 -0.1334 0.4491 29904TIP3 H146286 8.373 2.512 3.949 1.0588 0.0232 1.1747 29904TIP3 H246287 8.355 2.586 3.817 -0.7592 -0.7259 0.9758 29905TIP3 OH246288 1.709 8.698 0.099 -0.2081 -0.5877 0.1553 29905TIP3 H146289 1.782 8.659 0.147 -0.8855 -2.6156 -0.3640 29905TIP3 H246290 1.718 8.792 0.114 2.4533 -0.7736 0.1654 29906TIP3 OH246291 2.932 5.668 5.143 0.0479 -0.2059 0.1439 29906TIP3 H146292 2.930 5.736 5.076 -1.1474 -0.3462 0.0244 29906TIP3 H246293 3.015 5.683 5.189 0.5181 0.3792 -0.8486 29907TIP3 OH246294 0.291 1.894 10.791 -0.1498 -0.0766 -0.6271 29907TIP3 H146295 0.366 1.856 10.746 -0.0730 -0.7135 0.0156 29907TIP3 H246296 0.319 1.982 10.814 0.9422 -0.7613 0.8244 29908TIP3 OH246297 5.201 5.071 4.479 -0.3112 -0.4635 -0.1300 29908TIP3 H146298 5.266 5.132 4.444 -0.1715 -1.2259 -1.2696 29908TIP3 H246299 5.178 5.015 4.404 -2.0509 -0.4082 0.3107 29909TIP3 OH246300 0.924 4.047 2.973 -0.0046 0.7918 -0.0802 29909TIP3 H146301 0.953 4.010 2.890 0.8146 -1.2981 1.0517 29909TIP3 H246302 0.831 4.066 2.960 -0.6045 -2.0940 -0.7101 29910TIP3 OH246303 7.776 5.379 4.725 -0.2340 0.0152 0.1883 29910TIP3 H146304 7.770 5.464 4.769 -0.2773 -0.6289 1.4399 29910TIP3 H246305 7.685 5.356 4.707 -0.2987 -0.3582 0.9943 29911TIP3 OH246306 4.411 11.547 2.418 -0.4102 0.2689 -0.0746 29911TIP3 H146307 4.485 11.486 2.415 -1.1583 -0.6176 -0.7716 29911TIP3 H246308 4.353 11.511 2.486 -0.1155 1.0852 0.6312 29912TIP3 OH246309 1.554 6.846 11.019 0.7660 0.1713 0.0178 29912TIP3 H146310 1.606 6.922 10.993 -0.6246 1.0105 -0.4317 29912TIP3 H246311 1.545 6.854 11.114 -0.4496 1.3444 -0.1520 29913TIP3 OH246312 5.023 3.743 12.270 -0.3696 0.0607 0.4769 29913TIP3 H146313 4.976 3.769 12.349 -2.6672 0.4145 -0.9478 29913TIP3 H246314 4.957 3.706 12.213 1.3894 -1.0060 -0.9960 29914TIP3 OH246315 1.976 0.290 3.254 -0.6397 -0.2519 0.3672 29914TIP3 H146316 2.070 0.294 3.273 -0.8542 -0.9435 1.6512 29914TIP3 H246317 1.949 0.382 3.248 -0.2105 -0.0138 1.7611 29915TIP3 OH246318 -0.038 2.551 11.663 0.0802 -0.3073 -0.7300 29915TIP3 H146319 0.035 2.567 11.603 0.2766 -0.4480 -0.5289 29915TIP3 H246320 0.004 2.525 11.746 -0.1939 -0.2486 -0.5739 29916TIP3 OH246321 6.880 4.925 3.278 0.2122 0.2498 -0.1163 29916TIP3 H146322 6.813 4.979 3.319 0.0301 -0.7446 0.9664 29916TIP3 H246323 6.899 4.968 3.195 -3.8374 -0.9230 -1.8977 29917TIP3 OH246324 2.887 6.455 9.637 0.3487 -0.5205 0.4341 29917TIP3 H146325 2.872 6.361 9.642 1.9973 -0.7960 0.6176 29917TIP3 H246326 2.981 6.465 9.645 0.2837 1.0964 -0.3923 29918TIP3 OH246327 10.263 7.052 0.361 -0.5650 -0.6935 -0.0044 29918TIP3 H146328 10.182 7.016 0.396 -0.6230 0.6333 1.3343 29918TIP3 H246329 10.264 7.143 0.390 1.7046 -0.8189 0.5461 29919TIP3 OH246330 3.648 3.698 0.081 0.0477 -0.2958 0.1425 29919TIP3 H146331 3.685 3.617 0.116 -0.3432 0.6873 3.1617 29919TIP3 H246332 3.715 3.765 0.100 -0.4882 0.4201 -0.4174 29920TIP3 OH246333 0.800 10.971 2.956 -0.2895 0.4536 -0.9034 29920TIP3 H146334 0.754 11.023 3.021 -3.0714 -3.2327 0.3859 29920TIP3 H246335 0.746 10.977 2.877 -1.1431 -1.0450 -0.4735 29921TIP3 OH246336 0.806 5.374 11.480 0.4060 -0.6995 0.2235 29921TIP3 H146337 0.758 5.452 11.507 -0.0411 -0.9165 0.0620 29921TIP3 H246338 0.787 5.310 11.549 1.3520 -0.4466 0.7343 29922TIP3 OH246339 5.813 9.357 2.177 -0.0807 -0.7760 -0.1432 29922TIP3 H146340 5.906 9.339 2.191 0.5495 2.3878 0.2904 29922TIP3 H246341 5.769 9.307 2.246 1.5608 -0.0037 1.5564 29923TIP3 OH246342 2.448 1.231 4.869 0.5115 0.3740 -0.2116 29923TIP3 H146343 2.486 1.212 4.955 -1.6379 0.8793 0.8958 29923TIP3 H246344 2.355 1.243 4.885 -0.3081 -1.4039 -2.9107 29924TIP3 OH246345 5.734 3.136 3.716 -0.3596 -0.4364 0.3073 29924TIP3 H146346 5.642 3.126 3.741 -1.0388 1.8999 -0.9794 29924TIP3 H246347 5.764 3.212 3.766 0.6980 -0.7902 0.2344 29925TIP3 OH246348 8.947 0.783 13.489 0.3726 -0.1888 0.0409 29925TIP3 H146349 9.009 0.743 13.550 0.8820 0.9056 0.2512 29925TIP3 H246350 8.993 0.858 13.453 -0.5662 0.2105 -0.3625 29926TIP3 OH246351 6.230 3.889 3.201 -0.2001 -0.4509 -0.0930 29926TIP3 H146352 6.226 3.879 3.106 -3.2056 -1.6791 0.0584 29926TIP3 H246353 6.312 3.845 3.226 0.5053 -0.3543 -2.0425 29927TIP3 OH246354 1.904 7.514 3.592 0.5419 0.4770 -0.2491 29927TIP3 H146355 1.914 7.507 3.687 2.2897 1.4790 -0.3202 29927TIP3 H246356 1.901 7.423 3.562 0.5464 0.1464 0.7113 29928TIP3 OH246357 5.407 8.700 0.197 0.2767 0.2996 0.1628 29928TIP3 H146358 5.341 8.652 0.147 -0.0303 -2.6688 3.0827 29928TIP3 H246359 5.359 8.737 0.271 1.4365 0.5142 0.8245 29929TIP3 OH246360 0.028 0.261 3.761 0.2901 0.5609 0.2772 29929TIP3 H146361 0.081 0.338 3.742 1.7168 -0.6200 -0.7121 29929TIP3 H246362 0.090 0.190 3.770 -1.0630 -0.7625 -0.2949 29930TIP3 OH246363 8.987 4.354 0.358 -0.3205 0.2859 -0.0608 29930TIP3 H146364 8.972 4.442 0.390 -0.4680 -0.0073 0.7015 29930TIP3 H246365 9.071 4.328 0.397 -1.1446 -0.5696 1.2266 29931TIP3 OH246366 0.113 0.085 12.765 -0.1797 0.1958 -0.2863 29931TIP3 H146367 0.059 0.164 12.772 -0.4684 -0.0060 -0.2121 29931TIP3 H246368 0.083 0.042 12.685 1.2358 1.0917 -1.3446 29932TIP3 OH246369 4.777 9.852 2.248 -0.2462 -0.2860 -0.2560 29932TIP3 H146370 4.863 9.834 2.285 -1.3312 -1.6577 1.7628 29932TIP3 H246371 4.788 9.839 2.154 1.4243 -1.9002 0.1093 29933TIP3 OH246372 10.424 3.326 12.474 0.9253 0.3006 0.3846 29933TIP3 H146373 10.374 3.404 12.454 1.0059 0.3021 0.1849 29933TIP3 H246374 10.511 3.343 12.438 0.4265 -0.6525 -1.4132 29934TIP3 OH246375 9.984 7.869 3.110 -0.8131 -0.8420 0.3865 29934TIP3 H146376 9.891 7.852 3.097 -1.1061 0.5698 0.4883 29934TIP3 H246377 9.994 7.962 3.091 0.5408 -0.9239 0.6199 29935TIP3 OH246378 4.141 10.439 1.182 -0.3285 0.2619 0.0505 29935TIP3 H146379 4.084 10.380 1.133 0.5666 -0.7892 0.2077 29935TIP3 H246380 4.088 10.469 1.255 -1.0983 0.3959 -0.5513 29936TIP3 OH246381 10.236 10.996 13.510 -0.2431 0.1199 -0.3526 29936TIP3 H146382 10.263 11.058 13.578 -0.5126 -0.9453 0.7620 29936TIP3 H246383 10.260 11.039 13.427 1.3549 0.8513 0.4444 29937TIP3 OH246384 5.622 5.377 3.412 0.0190 0.6787 0.0857 29937TIP3 H146385 5.526 5.375 3.411 0.0281 -0.2980 0.5079 29937TIP3 H246386 5.648 5.342 3.327 0.0063 0.5285 0.1440 29938TIP3 OH246387 1.898 4.525 11.057 0.7808 -0.8684 -0.6209 29938TIP3 H146388 1.963 4.545 11.123 0.8021 -0.2254 -0.8269 29938TIP3 H246389 1.878 4.610 11.016 0.0877 -1.1094 -0.8042 29939TIP3 OH246390 6.084 9.856 0.213 -0.3312 -0.7516 -0.0486 29939TIP3 H146391 6.150 9.890 0.153 -1.0451 0.4022 -0.2207 29939TIP3 H246392 6.130 9.845 0.296 -0.1972 1.3090 0.1894 29940TIP3 OH246393 6.827 9.206 0.888 0.0384 -0.5217 0.2690 29940TIP3 H146394 6.781 9.276 0.934 -0.1523 -0.9846 0.7979 29940TIP3 H246395 6.820 9.131 0.946 0.9667 -0.7565 0.0860 29941TIP3 OH246396 4.750 11.598 1.925 0.6689 0.1014 0.0761 29941TIP3 H146397 4.701 11.566 1.849 -1.1175 2.0816 0.2830 29941TIP3 H246398 4.830 11.545 1.927 -1.1755 -2.9939 -0.5969 29942TIP3 OH246399 5.867 4.211 1.033 -0.6183 -0.2432 -0.3174 29942TIP3 H146400 5.813 4.152 1.085 0.9471 0.0338 1.7829 29942TIP3 H246401 5.838 4.198 0.943 -2.1225 -2.2368 0.3808 29943TIP3 OH246402 9.444 3.709 4.059 -0.2330 0.8776 -0.1675 29943TIP3 H146403 9.413 3.720 3.969 -2.4371 -0.5420 0.3410 29943TIP3 H246404 9.367 3.727 4.113 0.3786 -0.6448 1.3011 29944TIP3 OH246405 5.884 5.354 1.777 -0.6754 0.2926 -0.1959 29944TIP3 H146406 5.947 5.423 1.794 -1.4345 0.7644 0.8223 29944TIP3 H246407 5.828 5.352 1.855 -2.4640 0.5061 -1.3959 29945TIP3 OH246408 8.122 4.889 4.371 -0.4529 0.0511 -0.1958 29945TIP3 H146409 8.163 4.818 4.421 -3.3222 -0.5366 1.5599 29945TIP3 H246410 8.058 4.845 4.315 -2.5016 1.1687 1.1379 29946TIP3 OH246411 8.472 4.808 0.896 0.3712 0.2810 0.6147 29946TIP3 H146412 8.470 4.893 0.939 -0.8751 0.8553 -0.4990 29946TIP3 H246413 8.386 4.800 0.855 0.3697 -1.6317 0.8935 29947TIP3 OH246414 7.906 8.360 13.491 -0.1796 -0.1003 -0.0783 29947TIP3 H146415 7.954 8.287 13.452 -2.0393 0.0577 -2.9612 29947TIP3 H246416 7.957 8.438 13.465 -0.2390 -0.1261 -0.2673 29948TIP3 OH246417 11.272 7.277 2.264 -0.3174 0.0591 -0.6018 29948TIP3 H146418 11.319 7.195 2.280 -0.2629 0.0711 -0.6970 29948TIP3 H246419 11.223 7.293 2.344 -0.7855 -0.3741 -0.7987 29949TIP3 OH246420 1.843 1.533 2.265 -0.1521 0.2584 0.4987 29949TIP3 H146421 1.927 1.513 2.225 0.2773 -0.5282 1.7525 29949TIP3 H246422 1.793 1.577 2.195 1.6901 1.8200 0.0819 29950TIP3 OH246423 7.417 11.073 13.571 0.3297 0.0508 -0.7487 29950TIP3 H146424 7.485 11.140 13.581 0.0417 0.0442 1.6852 29950TIP3 H246425 7.343 11.121 13.533 0.8142 0.6386 -0.9848 29951TIP3 OH246426 3.811 5.084 1.954 -0.2216 -0.0230 0.0081 29951TIP3 H146427 3.827 5.161 1.900 0.3133 -0.5465 -0.6098 29951TIP3 H246428 3.716 5.082 1.966 -0.1413 1.4576 1.1723 29952TIP3 OH246429 11.410 2.756 1.357 0.0758 -0.1325 0.2523 29952TIP3 H146430 11.487 2.808 1.380 0.8251 -1.0941 0.0170 29952TIP3 H246431 11.389 2.782 1.267 1.0355 -0.8964 -0.2128 29953TIP3 OH246432 4.406 9.373 4.079 0.1581 -0.6133 0.0308 29953TIP3 H146433 4.344 9.445 4.092 0.3596 -0.3201 -0.5601 29953TIP3 H246434 4.424 9.374 3.984 -0.3762 -1.8979 -0.1031 29954TIP3 OH246435 7.810 6.618 13.463 0.6149 0.1088 0.0446 29954TIP3 H146436 7.801 6.526 13.437 -0.5116 -0.0622 0.9604 29954TIP3 H246437 7.857 6.615 13.546 0.4299 0.3495 0.1581 29955TIP3 OH246438 0.262 9.674 10.076 0.4190 -0.2365 0.1702 29955TIP3 H146439 0.223 9.681 9.988 0.1838 -2.3249 0.0600 29955TIP3 H246440 0.356 9.672 10.060 0.7095 3.5761 0.3535 29956TIP3 OH246441 5.887 8.860 0.953 -0.7029 -0.3508 -0.2583 29956TIP3 H146442 5.834 8.940 0.951 -1.0527 -0.5991 -1.4636 29956TIP3 H246443 5.824 8.789 0.950 -0.3293 -0.6572 -1.0155 29957TIP3 OH246444 11.403 4.311 4.223 -0.0724 -0.4254 -0.8859 29957TIP3 H146445 11.455 4.258 4.285 0.0707 0.6383 -0.0704 29957TIP3 H246446 11.457 4.389 4.208 -1.9267 1.3117 0.9562 29958TIP3 OH246447 10.729 8.931 8.744 0.0044 0.3933 0.3945 29958TIP3 H146448 10.711 9.025 8.742 -0.4418 0.3320 1.0210 29958TIP3 H246449 10.736 8.905 8.652 -0.9288 0.8460 0.1833 29959TIP3 OH246450 1.713 3.865 3.763 0.3433 0.2190 0.7084 29959TIP3 H146451 1.663 3.795 3.721 0.6879 -1.8112 3.4118 29959TIP3 H246452 1.804 3.836 3.759 0.5887 0.8922 1.1725 29960TIP3 OH246453 6.849 6.144 4.466 -0.1953 0.7803 0.2427 29960TIP3 H146454 6.895 6.094 4.534 -2.1027 -0.7840 0.4808 29960TIP3 H246455 6.867 6.096 4.385 1.7580 2.4251 -0.3787 29961TIP3 OH246456 1.706 8.300 13.200 0.3022 -0.0068 0.0127 29961TIP3 H146457 1.619 8.264 13.184 0.7363 -0.3619 -1.8229 29961TIP3 H246458 1.719 8.293 13.294 -0.3698 -3.0090 -0.0303 29962TIP3 OH246459 1.126 4.112 0.121 -0.2935 -0.2077 -0.5963 29962TIP3 H146460 1.204 4.096 0.173 -0.2642 2.4846 0.3613 29962TIP3 H246461 1.072 4.034 0.133 0.6193 -0.5458 1.8209 29963TIP3 OH246462 0.189 10.188 10.699 0.1271 -0.0713 0.0178 29963TIP3 H146463 0.147 10.213 10.617 -1.4227 1.1094 1.1056 29963TIP3 H246464 0.120 10.144 10.749 -0.0167 2.2586 2.0167 29964TIP3 OH246465 4.655 2.253 3.518 0.3938 0.0222 0.0882 29964TIP3 H146466 4.620 2.301 3.443 -0.6699 -1.8390 -0.6751 29964TIP3 H246467 4.742 2.224 3.489 0.5685 0.4887 0.1304 29965TIP3 OH246468 6.798 4.694 1.896 0.5814 -0.5294 0.1825 29965TIP3 H146469 6.741 4.652 1.833 1.0090 -1.5034 0.4253 29965TIP3 H246470 6.739 4.736 1.958 0.1486 -0.6894 -0.1158 29966TIP3 OH246471 11.603 9.280 3.160 -0.0079 -0.2116 -0.5092 29966TIP3 H146472 11.597 9.211 3.093 -1.2644 -0.8682 0.2364 29966TIP3 H246473 11.515 9.317 3.164 0.9322 2.3571 -1.7830 29967TIP3 OH246474 1.738 4.105 4.554 0.3813 0.6551 0.1037 29967TIP3 H146475 1.694 4.169 4.610 1.3639 3.3630 -2.0140 29967TIP3 H246476 1.829 4.135 4.551 0.3097 0.8433 -3.1273 29968TIP3 OH246477 11.585 2.246 12.348 -0.3169 0.3953 0.1511 29968TIP3 H146478 11.651 2.240 12.278 -0.7789 1.2724 -0.3834 29968TIP3 H246479 11.561 2.155 12.366 0.7204 0.0868 0.0555 29969TIP3 OH246480 1.660 6.076 11.284 -0.0746 0.5129 0.5590 29969TIP3 H146481 1.738 6.090 11.338 0.5702 0.6060 -0.3773 29969TIP3 H246482 1.590 6.062 11.347 1.0966 -1.8620 1.4700 29970TIP3 OH246483 6.560 8.729 2.152 0.3010 0.3775 -0.1157 29970TIP3 H146484 6.476 8.683 2.145 1.9742 -2.6876 -2.7055 29970TIP3 H246485 6.570 8.775 2.069 1.1170 0.9250 0.2700 29971TIP3 OH246486 8.768 8.091 9.156 -0.3896 -0.1123 0.3179 29971TIP3 H146487 8.790 8.041 9.234 0.7810 -0.1236 -0.0102 29971TIP3 H246488 8.741 8.025 9.092 2.6438 -0.5662 -0.6361 29972TIP3 OH246489 6.993 9.661 0.242 0.0704 0.6238 -0.2236 29972TIP3 H146490 6.945 9.737 0.208 -1.0569 0.1867 0.3532 29972TIP3 H246491 6.998 9.601 0.167 1.0465 1.2873 -0.7071 29973TIP3 OH246492 5.441 4.164 4.422 0.1373 0.1878 0.1646 29973TIP3 H146493 5.486 4.234 4.469 1.9797 -2.1523 2.1717 29973TIP3 H246494 5.477 4.168 4.333 0.6529 1.3798 0.4074 29974TIP3 OH246495 9.247 2.813 0.244 -0.2539 0.1515 -0.1056 29974TIP3 H146496 9.277 2.882 0.185 0.2946 1.4150 1.5591 29974TIP3 H246497 9.156 2.835 0.263 -0.0324 0.5508 0.5500 29975TIP3 OH246498 10.510 11.038 12.532 -0.3557 0.0916 0.0840 29975TIP3 H146499 10.428 10.992 12.518 0.0371 -0.1451 -1.7395 29975TIP3 H246500 10.554 10.988 12.601 -1.2275 -0.4571 0.2589 29976TIP3 OH246501 6.292 0.205 3.258 0.0496 0.1969 -0.3437 29976TIP3 H146502 6.277 0.125 3.308 1.7329 -0.0033 -0.0802 29976TIP3 H246503 6.372 0.243 3.296 0.6747 0.6944 -2.0442 29977TIP3 OH246504 0.817 5.740 0.618 -0.1535 0.8147 0.3188 29977TIP3 H146505 0.799 5.790 0.539 -0.7762 3.3150 1.9260 29977TIP3 H246506 0.736 5.690 0.633 -0.0624 0.3912 -0.5329 29978TIP3 OH246507 0.358 4.981 3.177 -0.0533 0.4346 0.3001 29978TIP3 H146508 0.317 4.945 3.099 0.5720 -0.3948 0.3423 29978TIP3 H246509 0.327 4.927 3.249 0.8618 -0.0276 0.3685 29979TIP3 OH246510 6.785 8.018 0.036 -0.4908 1.2329 0.1176 29979TIP3 H146511 6.747 7.941 -0.006 -0.1292 1.7249 -1.1821 29979TIP3 H246512 6.744 8.092 -0.010 0.6935 1.7794 -0.0890 29980TIP3 OH246513 7.699 0.354 11.051 -0.3434 0.2954 -0.0046 29980TIP3 H146514 7.630 0.360 10.985 -0.2764 -2.0309 -0.3547 29980TIP3 H246515 7.778 0.380 11.003 -0.6205 0.7499 -0.2263 29981TIP3 OH246516 9.719 2.974 12.211 0.0689 0.3870 -0.2956 29981TIP3 H146517 9.719 2.912 12.284 1.2718 -1.2859 -1.6590 29981TIP3 H246518 9.641 2.951 12.160 -0.0458 0.6902 -0.2598 29982TIP3 OH246519 4.745 0.197 10.879 0.3338 -0.8440 -0.4977 29982TIP3 H146520 4.650 0.184 10.887 0.1268 1.5147 2.7632 29982TIP3 H246521 4.781 0.109 10.894 -1.3217 -1.4485 0.3394 29983TIP3 OH246522 2.402 6.414 13.187 1.2662 0.4089 0.3154 29983TIP3 H146523 2.374 6.337 13.138 1.1188 1.3210 -1.0708 29983TIP3 H246524 2.347 6.413 13.266 0.3924 -0.2305 -0.2850 29984TIP3 OH246525 4.494 4.575 11.342 0.8118 0.3394 -0.2161 29984TIP3 H146526 4.423 4.521 11.307 -1.0659 2.4040 0.1394 29984TIP3 H246527 4.558 4.579 11.271 0.0767 -0.7198 -0.9757 29985TIP3 OH246528 11.523 10.347 12.285 -0.5776 0.2858 -0.0138 29985TIP3 H146529 11.480 10.263 12.270 -0.7769 0.4005 -0.0877 29985TIP3 H246530 11.520 10.358 12.380 0.3418 -0.2562 0.0903 29986TIP3 OH246531 0.157 3.675 0.274 -0.1626 -0.1130 -0.3859 29986TIP3 H146532 0.185 3.739 0.338 0.5107 -1.4467 0.7072 29986TIP3 H246533 0.089 3.625 0.319 -0.8650 -0.0179 -1.3103 29987TIP3 OH246534 3.756 5.950 1.621 -0.2445 -0.2283 -0.6742 29987TIP3 H146535 3.813 6.023 1.597 0.5598 0.7259 3.3274 29987TIP3 H246536 3.671 5.991 1.636 -0.3532 -0.5097 -0.5232 29988TIP3 OH246537 7.438 8.775 0.480 -0.3725 -0.1513 0.2007 29988TIP3 H146538 7.510 8.713 0.493 0.8310 1.3466 0.9451 29988TIP3 H246539 7.361 8.728 0.510 0.6770 -0.9057 1.8559 29989TIP3 OH246540 6.049 2.488 2.167 0.8339 0.0132 0.8723 29989TIP3 H146541 6.048 2.553 2.098 1.3893 0.2998 1.1273 29989TIP3 H246542 5.978 2.514 2.226 1.3520 0.6723 1.2219 29990TIP3 OH246543 8.886 10.470 1.902 0.2704 0.0726 -0.1499 29990TIP3 H146544 8.887 10.413 1.978 -1.0118 -0.1451 -0.2626 29990TIP3 H246545 8.811 10.529 1.917 1.1090 1.2398 -0.3838 29991TIP3 OH246546 10.966 7.564 2.219 -0.1287 -0.0287 0.3656 29991TIP3 H146547 11.009 7.639 2.178 -0.6102 0.7831 1.3015 29991TIP3 H246548 10.982 7.576 2.313 0.6748 -1.6613 0.4720 29992TIP3 OH246549 5.484 5.477 2.916 -0.7209 0.2354 -0.2574 29992TIP3 H146550 5.504 5.529 2.994 2.0388 0.2806 -0.8909 29992TIP3 H246551 5.391 5.491 2.901 -1.8323 -1.1918 4.0022 29993TIP3 OH246552 7.808 10.927 1.170 -0.0125 0.2113 0.4655 29993TIP3 H146553 7.758 10.878 1.105 -0.8036 0.1517 1.0996 29993TIP3 H246554 7.784 11.019 1.155 1.1030 0.3840 -0.4102 29994TIP3 OH246555 4.109 6.787 12.172 0.2280 0.8305 -0.1983 29994TIP3 H146556 4.146 6.875 12.180 -0.8271 1.2875 -0.0913 29994TIP3 H246557 4.136 6.758 12.086 -0.2852 1.7042 -0.6761 29995TIP3 OH246558 4.371 4.878 12.196 0.1534 0.3804 -0.0282 29995TIP3 H146559 4.456 4.920 12.180 -0.4627 1.4935 -0.4967 29995TIP3 H246560 4.393 4.795 12.239 1.5150 0.3446 -0.7199 29996TIP3 OH246561 11.144 6.420 0.801 -0.2012 0.6852 -0.1517 29996TIP3 H146562 11.124 6.430 0.894 -0.4955 -1.5920 0.0875 29996TIP3 H246563 11.060 6.399 0.760 0.4262 -2.1357 -0.2365 29997TIP3 OH246564 8.496 6.363 2.113 -0.1931 0.1981 -0.5008 29997TIP3 H146565 8.476 6.374 2.205 -0.3613 1.8397 -0.7089 29997TIP3 H246566 8.581 6.405 2.101 -1.0143 1.7007 -1.4144 29998TIP3 OH246567 0.187 4.015 13.146 -0.3705 -0.2045 0.3815 29998TIP3 H146568 0.202 3.921 13.152 -0.8607 -0.4216 -1.3963 29998TIP3 H246569 0.274 4.054 13.155 -0.1003 -0.8412 0.6006 29999TIP3 OH246570 6.365 6.813 0.472 0.6822 0.0665 -0.0489 29999TIP3 H146571 6.323 6.894 0.442 0.1533 0.1020 0.7549 29999TIP3 H246572 6.352 6.813 0.567 -0.3999 -1.5487 -0.1560 30000TIP3 OH246573 8.457 3.925 2.265 -0.1277 -0.5691 -0.4739 30000TIP3 H146574 8.364 3.906 2.272 -0.1444 -0.1276 0.7074 30000TIP3 H246575 8.476 3.982 2.340 1.1012 -0.7164 -0.6484 30001TIP3 OH246576 0.743 1.704 1.081 -0.0706 -0.5799 0.3536 30001TIP3 H146577 0.797 1.634 1.045 0.7283 0.5649 -0.7613 30001TIP3 H246578 0.653 1.673 1.069 0.2587 -2.4063 2.0188 30002TIP3 OH246579 11.448 9.204 4.929 0.1116 0.3158 0.5729 30002TIP3 H146580 11.537 9.204 4.966 0.6133 1.4516 -0.5363 30002TIP3 H246581 11.394 9.244 4.997 -0.0515 -2.4818 2.2194 30003TIP3 OH246582 2.760 1.733 9.662 0.2713 -0.2672 0.0944 30003TIP3 H146583 2.841 1.683 9.650 0.9186 0.0790 2.4289 30003TIP3 H246584 2.777 1.817 9.618 0.1024 -1.1270 -1.7214 30004TIP3 OH246585 6.464 2.640 2.053 0.1799 -0.2867 -0.0564 30004TIP3 H146586 6.538 2.677 2.005 0.3908 -0.4932 0.1098 30004TIP3 H246587 6.503 2.603 2.132 -0.3224 1.3379 1.0061 30005TIP3 OH246588 4.019 4.170 3.636 0.1342 -0.2148 -0.0285 30005TIP3 H146589 4.102 4.138 3.602 0.4463 -0.1491 0.6546 30005TIP3 H246590 3.952 4.117 3.593 0.5825 -0.9582 0.1844 30006TIP3 OH246591 4.118 5.448 3.794 -0.4018 -0.3397 -0.3394 30006TIP3 H146592 4.102 5.440 3.700 0.1677 -0.4463 -0.4312 30006TIP3 H246593 4.209 5.479 3.800 0.4054 -2.6013 0.2069 30007TIP3 OH246594 3.379 7.406 12.775 0.1809 0.2429 0.0948 30007TIP3 H146595 3.303 7.448 12.733 -1.1707 -0.1667 1.9786 30007TIP3 H246596 3.424 7.477 12.820 0.2140 0.2956 -0.0211 30008TIP3 OH246597 0.275 2.347 12.424 -0.0006 -0.1440 0.0448 30008TIP3 H146598 0.323 2.312 12.349 1.0281 0.4723 0.3981 30008TIP3 H246599 0.249 2.270 12.475 3.0468 -0.4716 1.3231 30009TIP3 OH246600 10.131 9.067 4.503 0.2770 0.2168 1.1852 30009TIP3 H146601 10.076 8.993 4.477 -0.6151 0.4628 2.3156 30009TIP3 H246602 10.200 9.069 4.436 -2.3189 1.3485 -1.7325 30010TIP3 OH246603 9.696 5.238 9.172 -0.0629 0.2098 0.1517 30010TIP3 H146604 9.654 5.177 9.112 -1.8938 1.2721 0.2848 30010TIP3 H246605 9.652 5.224 9.256 0.3245 0.8623 0.4747 30011TIP3 OH246606 11.396 6.948 2.685 0.8414 0.7886 -0.1630 30011TIP3 H146607 11.366 7.038 2.673 0.2366 0.7196 0.7116 30011TIP3 H246608 11.340 6.913 2.754 -0.9160 -1.2072 -2.4466 30012TIP3 OH246609 6.215 2.631 10.005 0.0857 -0.3047 -0.0332 30012TIP3 H146610 6.156 2.663 10.073 0.0635 1.2529 -0.7498 30012TIP3 H246611 6.280 2.580 10.052 0.3068 1.0698 1.2296 30013TIP3 OH246612 7.754 1.885 12.231 -0.2898 -0.5986 0.3291 30013TIP3 H146613 7.805 1.964 12.246 1.3077 -1.2933 -1.0898 30013TIP3 H246614 7.737 1.885 12.137 -0.2132 -1.9646 0.2914 30014TIP3 OH246615 9.671 4.314 12.297 -0.5256 -0.3243 -0.0064 30014TIP3 H146616 9.632 4.400 12.277 -0.4950 -0.4629 -0.6717 30014TIP3 H246617 9.650 4.300 12.389 -1.5232 -0.1125 -0.1829 30015TIP3 OH246618 3.689 7.665 0.977 0.2909 -0.1873 0.1747 30015TIP3 H146619 3.730 7.588 1.018 1.4428 1.1130 1.5992 30015TIP3 H246620 3.690 7.731 1.046 -4.0398 0.0749 0.2391 30016TIP3 OH246621 3.059 3.578 10.543 -0.4541 -0.1050 -0.4097 30016TIP3 H146622 2.996 3.551 10.609 0.3248 -0.0710 0.3669 30016TIP3 H246623 3.083 3.668 10.567 -0.3259 -0.0120 -0.8678 30017TIP3 OH246624 0.717 11.478 1.122 0.0115 0.1609 -0.0326 30017TIP3 H146625 0.734 11.570 1.102 -0.6386 -0.0094 -1.5495 30017TIP3 H246626 0.653 11.451 1.057 2.5812 -2.2191 -1.8539 30018TIP3 OH246627 6.128 5.500 2.305 -0.5657 0.2132 -0.4351 30018TIP3 H146628 6.173 5.479 2.223 -0.2743 -1.9799 0.2267 30018TIP3 H246629 6.042 5.459 2.296 -0.1577 -0.9580 0.7396 30019TIP3 OH246630 11.444 6.531 10.579 -0.5367 0.1716 0.4115 30019TIP3 H146631 11.475 6.576 10.658 2.8321 -0.7311 -0.2235 30019TIP3 H246632 11.382 6.466 10.611 0.0121 0.4820 2.2270 30020TIP3 OH246633 2.216 7.895 3.593 0.2335 -0.3866 -0.0650 30020TIP3 H146634 2.253 7.935 3.515 2.4138 0.2844 1.2298 30020TIP3 H246635 2.206 7.968 3.655 0.5394 -1.2108 0.9883 30021TIP3 OH246636 10.577 4.896 12.208 -0.2166 0.0129 -0.6031 30021TIP3 H146637 10.610 4.957 12.142 0.6305 0.6657 0.3886 30021TIP3 H246638 10.534 4.952 12.273 0.3659 -0.4489 0.1981 30022TIP3 OH246639 1.419 11.532 3.532 -0.1474 0.5929 0.2331 30022TIP3 H146640 1.327 11.513 3.547 -0.7357 -0.0098 -3.2411 30022TIP3 H246641 1.465 11.455 3.566 -1.0452 0.3094 0.8399 30023TIP3 OH246642 5.467 7.332 1.168 -0.9339 -0.3443 0.2789 30023TIP3 H146643 5.380 7.323 1.208 -1.5927 1.6634 -0.5991 30023TIP3 H246644 5.463 7.279 1.089 -0.6862 -1.7780 1.1918 30024TIP3 OH246645 0.063 9.166 3.595 0.1564 -0.2617 -0.3003 30024TIP3 H146646 0.117 9.233 3.636 -0.5685 -0.8640 1.7692 30024TIP3 H246647 0.122 9.120 3.536 0.7503 1.9411 -1.5534 30025TIP3 OH246648 0.577 7.825 10.909 0.5108 -0.5289 0.0258 30025TIP3 H146649 0.521 7.891 10.869 -0.9112 -0.4463 2.0123 30025TIP3 H246650 0.664 7.864 10.910 0.1705 0.2900 -1.0353 30026TIP3 OH246651 7.034 5.302 3.608 0.5534 0.1566 0.9186 30026TIP3 H146652 6.960 5.302 3.547 0.7751 1.1655 0.6248 30026TIP3 H246653 7.109 5.329 3.554 1.0804 -0.5459 1.2796 30027TIP3 OH246654 9.791 7.911 10.142 -0.3373 0.2808 -0.0272 30027TIP3 H146655 9.877 7.913 10.100 0.3322 1.2346 1.2905 30027TIP3 H246656 9.793 7.984 10.204 -1.7435 -0.2647 0.7156 30028TIP3 OH246657 3.395 10.740 3.663 -0.0512 -0.4411 -0.2163 30028TIP3 H146658 3.438 10.798 3.726 -1.9097 -0.1593 0.8551 30028TIP3 H246659 3.330 10.795 3.620 0.4610 -0.9087 -1.6469 30029TIP3 OH246660 7.165 4.103 11.703 0.0066 0.0608 -0.0498 30029TIP3 H146661 7.155 4.198 11.702 -0.5835 0.0130 0.7193 30029TIP3 H246662 7.251 4.088 11.743 0.4349 0.2797 -0.8559 30030TIP3 OH246663 9.105 4.695 2.966 -0.1410 0.2061 0.3604 30030TIP3 H146664 9.142 4.688 2.879 0.1525 1.0366 0.4059 30030TIP3 H246665 9.165 4.754 3.013 0.0159 -0.6745 1.2943 30031TIP3 OH246666 6.613 3.771 13.357 -0.1807 -0.3460 -0.0409 30031TIP3 H146667 6.560 3.843 13.324 -0.2470 -0.5441 -0.3711 30031TIP3 H246668 6.701 3.809 13.367 -0.4039 0.0153 0.6293 30032TIP3 OH246669 6.852 0.381 1.869 0.2970 0.6350 0.2743 30032TIP3 H146670 6.939 0.363 1.905 0.5436 0.3528 -0.4468 30032TIP3 H246671 6.811 0.437 1.934 1.0780 0.9069 0.5479 30033TIP3 OH246672 6.515 1.340 3.269 0.1390 -0.3895 0.1729 30033TIP3 H146673 6.566 1.387 3.203 -0.0655 0.4786 0.6151 30033TIP3 H246674 6.446 1.296 3.220 -0.1303 0.4072 -0.1717 30034TIP3 OH246675 0.333 2.013 12.839 -0.1887 0.1768 -0.0598 30034TIP3 H146676 0.280 1.949 12.791 -0.4955 1.7026 -1.8974 30034TIP3 H246677 0.275 2.048 12.906 -0.5509 -0.2817 -0.1324 30035TIP3 OH246678 0.119 6.192 0.211 0.1346 0.5694 0.2089 30035TIP3 H146679 0.152 6.281 0.201 0.2162 0.5284 0.1138 30035TIP3 H246680 0.098 6.164 0.122 -0.2372 0.6260 0.2759 30036TIP3 OH246681 2.368 7.012 13.394 0.0312 -0.1866 -0.0992 30036TIP3 H146682 2.428 6.953 13.440 0.0398 -0.3900 -0.3677 30036TIP3 H246683 2.336 7.071 13.462 -1.0987 -1.4084 0.4653 30037TIP3 OH246684 11.186 6.282 13.226 0.2422 0.0562 0.2716 30037TIP3 H146685 11.100 6.242 13.209 0.1015 -0.2039 1.4675 30037TIP3 H246686 11.166 6.373 13.245 0.5019 0.6042 -1.8517 30038TIP3 OH246687 3.273 2.062 12.821 -0.2858 0.0260 -0.2637 30038TIP3 H146688 3.246 2.151 12.799 1.2908 0.1953 -1.7709 30038TIP3 H246689 3.232 2.007 12.754 0.9826 -0.0061 -1.0492 30039TIP3 OH246690 3.429 4.928 4.528 -0.4729 -0.1761 -0.2953 30039TIP3 H146691 3.508 4.913 4.580 -0.0051 2.5657 -0.0810 30039TIP3 H246692 3.448 4.887 4.444 0.1401 -1.6875 0.5368 30040TIP3 OH246693 8.335 3.924 13.084 0.7138 0.3280 -0.0494 30040TIP3 H146694 8.430 3.911 13.084 0.5018 -1.7920 -1.4053 30040TIP3 H246695 8.313 3.941 12.992 -0.3482 -0.7174 -0.0127 30041TIP3 OH246696 2.675 0.293 0.776 0.5923 -0.4307 -0.0200 30041TIP3 H146697 2.669 0.253 0.863 1.2034 -1.4351 -0.4195 30041TIP3 H246698 2.745 0.245 0.733 0.2710 0.0365 -1.0841 30042TIP3 OH246699 1.698 8.112 0.283 -0.8531 -0.2788 0.0170 30042TIP3 H146700 1.726 8.076 0.198 -0.0875 0.0567 0.1163 30042TIP3 H246701 1.647 8.190 0.261 1.7466 1.5155 -0.1296 30043TIP3 OH246702 0.898 11.543 3.971 -0.3151 -0.4164 -0.0745 30043TIP3 H146703 0.845 11.597 4.029 0.7401 1.0969 -0.4606 30043TIP3 H246704 0.941 11.481 4.030 0.4016 0.8139 0.7429 30044TIP3 OH246705 5.083 11.247 11.335 -0.9079 0.4020 -0.1201 30044TIP3 H146706 5.006 11.276 11.384 -2.5153 -0.7943 -1.7824 30044TIP3 H246707 5.069 11.153 11.322 -0.1269 0.5016 -2.0459 30045TIP3 OH246708 6.092 5.278 3.744 -0.1435 0.7952 0.7425 30045TIP3 H146709 6.103 5.240 3.832 -1.6763 -0.1041 0.5791 30045TIP3 H246710 6.037 5.215 3.698 0.8270 1.1428 -0.9684 30046TIP3 OH246711 3.512 1.385 4.493 0.3854 0.1170 -0.0083 30046TIP3 H146712 3.558 1.392 4.576 -0.2046 -0.9150 0.4289 30046TIP3 H246713 3.543 1.302 4.456 0.4266 0.4283 -0.6898 30047TIP3 OH246714 1.154 6.262 5.272 -0.2035 -0.2642 0.1532 30047TIP3 H146715 1.081 6.296 5.220 -0.8220 0.6514 1.5588 30047TIP3 H246716 1.214 6.223 5.208 -1.0970 0.5154 -1.1886 30048TIP3 OH246717 5.951 1.470 0.893 0.0977 0.3633 -0.2218 30048TIP3 H146718 5.874 1.505 0.938 0.3263 2.2318 -1.1751 30048TIP3 H246719 5.970 1.535 0.825 1.3116 -1.0786 -1.3071 30049TIP3 OH246720 2.981 5.698 9.461 0.2649 -0.0732 0.0380 30049TIP3 H146721 2.951 5.610 9.484 -0.6988 -0.2178 -1.5540 30049TIP3 H246722 2.979 5.699 9.365 0.9758 1.4564 0.0090 30050TIP3 OH246723 1.144 3.874 3.284 0.7200 -0.4742 -0.2685 30050TIP3 H146724 1.191 3.899 3.204 2.0522 0.8654 0.8654 30050TIP3 H246725 1.194 3.800 3.318 0.9204 -0.2202 -0.0100 30051TIP3 OH246726 4.126 0.542 2.041 0.3147 -0.8897 -0.6146 30051TIP3 H146727 4.121 0.594 1.960 1.0810 -0.6156 -0.4964 30051TIP3 H246728 4.209 0.494 2.033 1.1276 0.2245 0.6332 30052TIP3 OH246729 0.371 6.392 11.372 0.0603 -0.6868 0.4702 30052TIP3 H146730 0.300 6.454 11.386 -0.1850 -0.6061 -0.9856 30052TIP3 H246731 0.361 6.365 11.280 2.5716 0.1895 -0.1328 30053TIP3 OH246732 0.083 3.720 3.126 0.2147 0.2570 0.0199 30053TIP3 H146733 0.060 3.691 3.214 -1.9266 -0.0236 -0.5809 30053TIP3 H246734 0.139 3.796 3.140 -3.4419 2.9357 1.7890 30054TIP3 OH246735 7.505 5.570 1.509 0.9615 0.4990 0.0063 30054TIP3 H146736 7.428 5.588 1.455 0.6906 -1.6491 -0.3939 30054TIP3 H246737 7.569 5.533 1.449 2.2179 1.9265 0.4055 30055TIP3 OH246738 3.867 8.846 11.501 0.4651 -0.2501 0.2538 30055TIP3 H146739 3.811 8.913 11.461 0.0242 -0.5025 0.4487 30055TIP3 H246740 3.866 8.773 11.439 0.4092 -0.3386 0.3597 30056TIP3 OH246741 6.889 4.389 5.091 -0.4618 -0.1012 -0.3706 30056TIP3 H146742 6.813 4.432 5.129 0.1361 -0.0562 0.8034 30056TIP3 H246743 6.882 4.298 5.120 0.1543 -0.0020 0.1027 30057TIP3 OH246744 0.366 7.596 12.964 -0.4088 -0.0930 0.5943 30057TIP3 H146745 0.438 7.655 12.987 -0.5474 -0.2470 1.4831 30057TIP3 H246746 0.408 7.513 12.943 -0.3095 -0.1173 0.8838 30058TIP3 OH246747 8.502 9.458 11.280 -0.3199 -0.1396 0.1781 30058TIP3 H146748 8.537 9.539 11.317 -1.0102 1.1512 -1.8560 30058TIP3 H246749 8.552 9.444 11.200 -1.6104 -0.5635 -0.5850 30059TIP3 OH246750 3.246 5.496 1.414 -0.1788 0.4032 -0.9645 30059TIP3 H146751 3.234 5.402 1.400 -0.9744 0.2955 0.3090 30059TIP3 H246752 3.266 5.530 1.327 0.8842 -1.0432 -1.3322 30060TIP3 OH246753 10.680 2.365 3.864 0.3197 -0.6432 -0.2200 30060TIP3 H146754 10.686 2.277 3.900 1.6583 -0.9586 -1.1348 30060TIP3 H246755 10.715 2.358 3.775 -1.1510 0.4804 -0.9484 30061TIP3 OH246756 7.595 0.934 1.549 0.0258 0.0643 -0.2169 30061TIP3 H146757 7.569 0.842 1.559 -2.7330 0.5247 -1.9769 30061TIP3 H246758 7.653 0.933 1.472 0.4180 -0.2559 0.0787 30062TIP3 OH246759 3.155 0.489 12.184 -0.1521 -0.4117 0.0155 30062TIP3 H146760 3.154 0.540 12.103 0.6973 -0.4279 -0.0202 30062TIP3 H246761 3.082 0.427 12.175 -1.0498 0.6362 -0.0326 30063TIP3 OH246762 3.239 2.680 12.936 0.0493 0.7695 -0.1489 30063TIP3 H146763 3.315 2.658 12.883 0.2803 -0.0337 0.5000 30063TIP3 H246764 3.164 2.664 12.879 0.3373 0.8852 -0.5582 30064TIP3 OH246765 4.281 6.628 12.985 0.1750 0.4034 0.2172 30064TIP3 H146766 4.267 6.547 13.034 1.8163 0.7358 1.3416 30064TIP3 H246767 4.301 6.600 12.896 0.6957 -0.4422 0.5869 30065TIP3 OH246768 5.266 8.855 4.850 -0.3981 -0.7004 -0.2172 30065TIP3 H146769 5.189 8.865 4.794 -0.4232 -1.7315 -0.3916 30065TIP3 H246770 5.286 8.761 4.847 1.2374 -0.3803 -0.6715 30066TIP3 OH246771 3.116 5.592 13.444 -0.1064 0.0465 -0.2305 30066TIP3 H146772 3.036 5.638 13.417 -0.0375 -0.2338 -0.9022 30066TIP3 H246773 3.093 5.556 13.530 -1.6315 -2.2739 -1.5219 30067TIP3 OH246774 1.705 2.367 10.088 -0.4722 0.5378 -0.3185 30067TIP3 H146775 1.659 2.379 10.005 -2.7159 0.7555 0.8782 30067TIP3 H246776 1.653 2.302 10.135 0.4707 0.7572 1.0983 30068TIP3 OH246777 2.849 10.354 8.875 -0.2072 -0.0464 -0.3666 30068TIP3 H146778 2.765 10.338 8.918 -0.6099 1.4771 -0.5331 30068TIP3 H246779 2.876 10.440 8.905 1.4841 -0.6437 -0.0553 30069TIP3 OH246780 4.837 7.238 1.561 -0.0709 -0.2425 -0.7368 30069TIP3 H146781 4.743 7.252 1.567 0.2919 2.7350 -0.7954 30069TIP3 H246782 4.847 7.176 1.488 -1.9303 -0.3688 -0.9351 30070TIP3 OH246783 1.115 0.359 1.139 -0.2587 -0.5698 0.2966 30070TIP3 H146784 1.025 0.388 1.152 -0.7593 -1.7582 -0.3012 30070TIP3 H246785 1.113 0.313 1.054 1.0472 -0.0758 -0.0181 30071TIP3 OH246786 4.419 4.078 1.995 0.5318 0.4533 0.9390 30071TIP3 H146787 4.407 4.118 1.909 0.0688 1.1385 1.3162 30071TIP3 H246788 4.513 4.061 2.000 0.2596 -1.8980 -0.6901 30072TIP3 OH246789 1.305 5.564 9.682 0.8644 -0.1795 0.0632 30072TIP3 H146790 1.293 5.546 9.776 0.6847 1.1455 0.3064 30072TIP3 H246791 1.359 5.491 9.651 -0.7116 -1.7268 0.7496 30073TIP3 OH246792 8.001 6.474 11.509 -0.8686 0.0770 -0.7601 30073TIP3 H146793 8.009 6.465 11.604 -0.7852 -0.2995 -0.7995 30073TIP3 H246794 8.091 6.474 11.476 -0.8802 0.6850 -0.8011 30074TIP3 OH246795 7.944 8.142 12.178 0.6018 0.8847 0.0749 30074TIP3 H146796 7.934 8.183 12.264 -0.1683 -0.3140 0.5737 30074TIP3 H246797 7.990 8.060 12.195 -2.4514 -1.0559 -0.0814 30075TIP3 OH246798 6.016 4.891 12.897 -0.8513 0.6484 1.0125 30075TIP3 H146799 6.025 4.796 12.888 -0.8003 0.8301 -1.4386 30075TIP3 H246800 5.922 4.908 12.885 -0.6327 1.0118 -0.4580 30076TIP3 OH246801 7.769 0.511 12.498 -0.5302 -0.4920 0.3545 30076TIP3 H146802 7.847 0.537 12.547 -1.3372 0.3800 1.2024 30076TIP3 H246803 7.703 0.576 12.521 -1.3564 -0.9013 -0.7845 30077TIP3 OH246804 5.574 7.732 4.536 0.4218 -0.6667 -0.2270 30077TIP3 H146805 5.526 7.649 4.529 -1.3073 0.2974 -0.1905 30077TIP3 H246806 5.586 7.745 4.630 0.8342 -0.9300 -0.2384 30078TIP3 OH246807 2.375 4.995 4.581 0.3180 0.3041 -0.5140 30078TIP3 H146808 2.282 4.982 4.600 -0.1526 -1.1227 -3.1602 30078TIP3 H246809 2.402 4.913 4.540 2.3296 1.2693 -1.2553 30079TIP3 OH246810 3.419 1.032 1.686 -0.2130 0.2060 0.9483 30079TIP3 H146811 3.387 0.942 1.680 -2.7253 0.9256 1.9884 30079TIP3 H246812 3.358 1.075 1.747 0.3377 2.8415 -0.2026 30080TIP3 OH246813 0.144 5.726 11.572 0.4172 -0.1408 0.5158 30080TIP3 H146814 0.150 5.777 11.653 -0.7466 0.8434 0.0130 30080TIP3 H246815 0.093 5.649 11.597 0.1882 0.0856 0.7573 30081TIP3 OH246816 6.047 8.728 13.497 0.5409 0.2346 -0.2625 30081TIP3 H146817 6.007 8.755 13.414 1.4778 0.7755 -0.5611 30081TIP3 H246818 6.141 8.730 13.479 0.7016 -1.3515 0.3045 30082TIP3 OH246819 3.451 9.953 13.124 0.1951 -0.3099 -0.9616 30082TIP3 H146820 3.424 10.045 13.118 0.9752 -0.1291 -1.8971 30082TIP3 H246821 3.541 9.952 13.093 1.0038 -1.0372 1.2059 30083TIP3 OH246822 3.152 4.776 0.211 0.0207 -0.9150 0.3067 30083TIP3 H146823 3.200 4.829 0.147 0.1417 0.8582 1.7988 30083TIP3 H246824 3.065 4.766 0.172 0.3275 -0.5583 -0.4951 30084TIP3 OH246825 7.997 0.727 2.417 -0.7349 -0.3543 -0.4263 30084TIP3 H146826 8.033 0.723 2.329 -3.0680 2.3022 -1.6282 30084TIP3 H246827 7.913 0.681 2.412 -0.7300 -0.5123 0.5519 30085TIP3 OH246828 7.374 6.383 4.102 -0.7779 -0.1774 0.7807 30085TIP3 H146829 7.285 6.417 4.095 0.1560 2.2024 -1.0573 30085TIP3 H246830 7.420 6.448 4.155 0.0222 -1.0325 1.1546 30086TIP3 OH246831 3.494 10.733 3.358 -0.3001 -0.5913 -0.6738 30086TIP3 H146832 3.543 10.792 3.416 -1.2806 0.6697 -1.0898 30086TIP3 H246833 3.457 10.667 3.418 -0.2768 -0.0247 -0.0194 30087TIP3 OH246834 3.547 5.221 4.587 0.2366 -0.2112 0.1115 30087TIP3 H146835 3.636 5.187 4.599 1.0498 2.3016 1.9324 30087TIP3 H246836 3.492 5.159 4.635 1.0848 -1.3111 -0.2899 30088TIP3 OH246837 3.236 9.993 1.201 -0.0499 -0.0458 -0.6746 30088TIP3 H146838 3.259 10.028 1.287 -0.6066 -0.7085 -0.2543 30088TIP3 H246839 3.321 9.970 1.162 0.2412 0.6906 -0.5059 30089TIP3 OH246840 3.644 4.074 1.796 0.7445 -1.0597 1.0557 30089TIP3 H146841 3.568 4.090 1.852 0.1744 -0.6454 0.1910 30089TIP3 H246842 3.694 4.156 1.800 -0.0378 -0.4981 -0.1367 30090TIP3 OH246843 10.161 3.549 2.074 0.2236 -0.3566 -0.5519 30090TIP3 H146844 10.200 3.636 2.071 -0.6760 0.1073 0.4124 30090TIP3 H246845 10.119 3.545 2.160 -0.5373 -1.3857 -0.9549 30091TIP3 OH246846 2.096 2.540 3.583 -0.1588 0.0136 0.4567 30091TIP3 H146847 2.189 2.531 3.562 -0.4716 0.2710 -1.1472 30091TIP3 H246848 2.062 2.451 3.578 -0.4145 0.1820 -1.1377 30092TIP3 OH246849 3.548 8.433 10.758 0.2703 0.0715 -0.3761 30092TIP3 H146850 3.555 8.398 10.669 -0.3486 1.7112 -1.1097 30092TIP3 H246851 3.626 8.487 10.768 0.1476 0.1913 -0.0647 30093TIP3 OH246852 7.342 8.123 10.258 -0.0882 -0.2620 -0.2229 30093TIP3 H146853 7.391 8.068 10.197 0.6389 -0.3403 0.4242 30093TIP3 H246854 7.347 8.077 10.342 -2.2522 -0.8850 -0.3500 30094TIP3 OH246855 1.487 10.405 13.159 0.1240 0.3061 0.5405 30094TIP3 H146856 1.542 10.482 13.170 1.1369 -0.4813 1.2526 30094TIP3 H246857 1.433 10.424 13.082 0.6302 1.5525 0.4755 30095TIP3 OH246858 0.859 0.973 11.113 -0.9724 0.5898 -0.1269 30095TIP3 H146859 0.854 1.067 11.097 -0.3930 0.6703 0.1266 30095TIP3 H246860 0.772 0.950 11.146 -1.3633 0.8847 -0.9232 30096TIP3 OH246861 8.424 6.455 2.664 0.0367 0.0209 0.3331 30096TIP3 H146862 8.368 6.435 2.739 2.5714 0.5391 2.4959 30096TIP3 H246863 8.474 6.532 2.690 1.3334 -0.0244 -1.7413 30097TIP3 OH246864 4.165 1.996 2.411 0.1858 -0.7116 -0.2507 30097TIP3 H146865 4.179 1.971 2.320 0.5071 -0.0645 -0.3825 30097TIP3 H246866 4.087 1.947 2.438 -1.7988 1.3690 -1.7946 30098TIP3 OH246867 7.010 10.915 3.572 0.2460 -0.3827 0.0566 30098TIP3 H146868 7.070 10.934 3.500 2.8172 -1.4187 1.7775 30098TIP3 H246869 7.044 10.965 3.646 -1.1092 -0.8982 1.0797 30099TIP3 OH246870 10.727 6.937 4.965 0.5097 0.2543 -0.3109 30099TIP3 H146871 10.741 6.850 5.004 0.2252 1.0474 1.6974 30099TIP3 H246872 10.635 6.935 4.937 -0.2777 0.6755 2.0111 30100TIP3 OH246873 1.905 0.385 2.318 -0.2076 -0.0219 0.1884 30100TIP3 H146874 1.853 0.465 2.306 -1.4158 -0.7022 0.7083 30100TIP3 H246875 1.878 0.352 2.404 0.6974 -0.6893 0.2296 30101TIP3 OH246876 9.695 0.214 11.424 0.4682 0.3958 -0.1828 30101TIP3 H146877 9.706 0.125 11.391 0.5983 0.8844 -1.4816 30101TIP3 H246878 9.603 0.235 11.409 0.7339 0.9545 -1.1390 30102TIP3 OH246879 9.686 9.630 1.383 -0.3467 -0.2455 0.5172 30102TIP3 H146880 9.691 9.555 1.442 0.8691 -0.0848 0.6479 30102TIP3 H246881 9.597 9.628 1.348 -0.5971 -1.2342 1.1847 30103TIP3 OH246882 7.645 8.403 1.971 0.0804 -0.2554 0.6913 30103TIP3 H146883 7.596 8.322 1.958 0.8530 -0.8483 1.3516 30103TIP3 H246884 7.588 8.472 1.937 -0.4524 -1.1062 -0.1802 30104TIP3 OH246885 5.967 5.664 0.273 0.0746 -0.1247 -0.3301 30104TIP3 H146886 6.044 5.641 0.326 0.0957 -1.7421 -0.9900 30104TIP3 H246887 5.929 5.740 0.317 2.4869 1.2489 -0.4277 30105TIP3 OH246888 9.349 6.207 4.236 -0.2238 0.6216 0.4773 30105TIP3 H146889 9.336 6.271 4.306 0.4885 1.2584 0.0549 30105TIP3 H246890 9.379 6.260 4.161 -0.7012 -0.0702 -0.2214 30106TIP3 OH246891 11.442 0.718 1.808 0.0748 0.3840 0.8219 30106TIP3 H146892 11.527 0.759 1.818 -0.0381 0.5631 1.0514 30106TIP3 H246893 11.403 0.721 1.895 -0.6136 1.2868 0.4940 30107TIP3 OH246894 2.583 2.506 1.448 0.4217 0.0110 0.4898 30107TIP3 H146895 2.644 2.577 1.471 -1.1854 1.9314 -0.8794 30107TIP3 H246896 2.519 2.505 1.520 0.0059 0.4970 0.1325 30108TIP3 OH246897 3.678 0.924 13.569 0.0734 -0.0336 -0.3245 30108TIP3 H146898 3.601 0.911 13.513 0.6329 1.2771 -1.4426 30108TIP3 H246899 3.653 0.994 13.628 0.4232 0.4555 -0.7470 30109TIP3 OH246900 9.645 1.906 3.007 0.4643 0.3634 0.1096 30109TIP3 H146901 9.700 1.854 2.948 -1.8181 -1.3923 -0.5922 30109TIP3 H246902 9.676 1.996 2.994 1.6292 -0.2562 -1.9605 30110TIP3 OH246903 4.084 2.880 0.917 -0.2295 0.2518 0.3302 30110TIP3 H146904 4.003 2.899 0.870 -0.5486 0.0841 0.8104 30110TIP3 H246905 4.118 2.801 0.874 -0.6043 0.0060 0.4773 30111TIP3 OH246906 1.824 4.201 1.485 -0.1424 -0.3774 0.0942 30111TIP3 H146907 1.858 4.266 1.424 -1.3067 -1.0361 -1.3127 30111TIP3 H246908 1.756 4.248 1.534 1.6114 0.4996 1.8232 30112TIP3 OH246909 4.502 8.770 8.508 0.0152 0.1859 -0.2367 30112TIP3 H146910 4.545 8.684 8.501 0.8098 0.5428 0.1158 30112TIP3 H246911 4.432 8.767 8.443 -0.1067 -0.8109 -0.0830 30113TIP3 OH246912 6.419 4.760 13.376 0.2344 -0.0906 0.4965 30113TIP3 H146913 6.450 4.743 13.465 1.2511 -0.2985 0.1221 30113TIP3 H246914 6.408 4.855 13.372 -2.7111 -0.2916 1.7288 30114TIP3 OH246915 5.671 7.282 5.005 0.5717 0.2123 -0.5648 30114TIP3 H146916 5.718 7.230 5.070 0.6683 0.5952 -0.3254 30114TIP3 H246917 5.580 7.283 5.035 0.6063 0.3421 -0.4606 30115TIP3 OH246918 1.048 5.490 1.438 -0.7381 -0.5294 0.0231 30115TIP3 H146919 1.030 5.582 1.424 0.3357 -0.2369 0.4108 30115TIP3 H246920 1.139 5.488 1.469 0.0008 -1.8695 -2.0036 30116TIP3 OH246921 7.523 2.239 2.710 0.2235 -0.0314 -0.2458 30116TIP3 H146922 7.606 2.273 2.744 -0.9320 2.9994 -0.1461 30116TIP3 H246923 7.545 2.203 2.624 1.7065 0.2577 -0.0136 30117TIP3 OH246924 4.317 2.220 0.284 0.3997 -0.1759 -0.5195 30117TIP3 H146925 4.287 2.306 0.315 0.1698 0.9660 -3.5845 30117TIP3 H246926 4.399 2.205 0.332 0.3151 1.6309 0.2708 30118TIP3 OH246927 3.706 5.811 2.038 -0.2301 0.1173 0.3631 30118TIP3 H146928 3.720 5.794 2.131 0.6797 -0.3913 0.1411 30118TIP3 H246929 3.782 5.862 2.010 0.5641 -1.4832 -0.5441 30119TIP3 OH246930 1.251 1.972 13.300 0.1618 0.0288 -0.5278 30119TIP3 H146931 1.308 1.899 13.323 0.2044 0.1070 -0.3902 30119TIP3 H246932 1.295 2.015 13.227 0.3981 0.2363 -0.2628 30120TIP3 OH246933 4.974 10.545 0.002 0.0111 0.5635 -0.0677 30120TIP3 H146934 5.068 10.538 0.020 0.0447 -0.0491 -0.4666 30120TIP3 H246935 4.933 10.480 0.059 -0.0738 0.1189 -0.6290 30121TIP3 OH246936 1.676 6.756 3.638 -0.7321 -0.8763 0.2403 30121TIP3 H146937 1.585 6.745 3.609 -1.4101 -0.6253 2.1318 30121TIP3 H246938 1.723 6.683 3.597 -1.9653 -1.5221 -0.0899 30122TIP3 OH246939 4.363 8.590 12.873 0.4068 0.2195 -0.0723 30122TIP3 H146940 4.270 8.613 12.872 0.4866 0.5298 -0.8774 30122TIP3 H246941 4.365 8.501 12.909 -0.2501 0.0197 -0.5216 30123TIP3 OH246942 2.029 8.614 1.826 -0.4829 -0.2290 -0.1559 30123TIP3 H146943 2.023 8.616 1.921 -2.1002 -1.5910 -0.1688 30123TIP3 H246944 2.119 8.587 1.808 0.4537 1.9660 0.8854 30124TIP3 OH246945 10.485 5.581 4.197 -0.5106 0.1658 -0.6999 30124TIP3 H146946 10.409 5.624 4.159 -0.2396 0.3995 -0.9894 30124TIP3 H246947 10.539 5.652 4.231 0.2384 0.1239 -1.7337 30125TIP3 OH246948 8.348 4.710 1.308 -0.2517 -0.5948 0.0639 30125TIP3 H146949 8.346 4.778 1.241 -0.7659 0.4370 1.0885 30125TIP3 H246950 8.283 4.738 1.373 1.5605 -0.5041 1.9690 30126TIP3 OH246951 8.684 2.472 11.992 0.5134 0.5453 -0.5079 30126TIP3 H146952 8.740 2.450 12.067 -0.1845 1.1429 0.2127 30126TIP3 H246953 8.608 2.414 12.000 -1.4862 3.1666 1.5817 30127TIP3 OH246954 7.603 6.219 1.874 -0.6387 0.1523 -0.1365 30127TIP3 H146955 7.607 6.196 1.967 -0.8555 -1.1379 -0.4328 30127TIP3 H246956 7.509 6.226 1.855 -0.5909 0.6807 -0.2096 30128TIP3 OH246957 1.554 9.034 2.232 0.6167 -0.4449 -0.0974 30128TIP3 H146958 1.649 9.030 2.223 0.4616 -0.0282 -2.2717 30128TIP3 H246959 1.524 8.947 2.206 0.2207 0.4644 -2.9648 30129TIP3 OH246960 4.627 7.024 4.566 0.2316 0.3547 -0.4253 30129TIP3 H146961 4.713 6.991 4.543 0.3049 -0.3010 0.7138 30129TIP3 H246962 4.644 7.096 4.626 -0.0089 -0.3637 0.5313 30130TIP3 OH246963 2.155 0.428 2.277 -0.3908 0.6093 -0.2283 30130TIP3 H146964 2.202 0.400 2.356 -1.2898 0.8285 0.4017 30130TIP3 H246965 2.065 0.438 2.306 -0.7497 0.5934 -1.3229 30131TIP3 OH246966 2.271 10.981 0.955 0.3713 -0.3260 -0.3397 30131TIP3 H146967 2.219 11.057 0.928 -0.1273 -0.8401 -0.8572 30131TIP3 H246968 2.357 11.017 0.976 0.1073 0.3961 -0.4576 30132TIP3 OH246969 1.574 0.728 11.816 0.8758 0.2021 -0.4433 30132TIP3 H146970 1.612 0.641 11.831 0.2651 0.1278 0.8558 30132TIP3 H246971 1.646 0.780 11.780 2.2558 0.0667 1.9107 30133TIP3 OH246972 6.844 3.882 2.216 0.2192 -0.1379 -0.8225 30133TIP3 H146973 6.917 3.822 2.227 -0.0228 -0.3167 -0.0758 30133TIP3 H246974 6.882 3.969 2.229 0.4991 -0.1535 -1.5240 30134TIP3 OH246975 10.093 8.229 0.361 0.4166 0.0531 -0.3006 30134TIP3 H146976 10.151 8.183 0.421 0.8915 -0.1685 -0.9147 30134TIP3 H246977 10.106 8.322 0.381 1.7615 0.0747 -1.0918 30135TIP3 OH246978 10.103 0.253 13.044 0.2378 0.0232 0.3174 30135TIP3 H146979 10.078 0.192 13.113 1.3640 0.5306 1.2105 30135TIP3 H246980 10.022 0.299 13.022 -0.7432 -2.0363 -0.6995 30136TIP3 OH246981 5.854 10.623 10.685 0.3699 -0.3655 0.0902 30136TIP3 H146982 5.904 10.591 10.760 -0.3063 -1.3159 0.1540 30136TIP3 H246983 5.905 10.599 10.608 0.7264 -0.0023 0.2081 30137TIP3 OH246984 6.026 5.393 1.114 0.6688 0.4888 0.3596 30137TIP3 H146985 6.120 5.406 1.110 0.7131 0.3275 0.7818 30137TIP3 H246986 5.992 5.436 1.036 0.8931 2.3078 1.2172 30138TIP3 OH246987 2.121 6.006 3.016 -0.5828 0.6310 1.3652 30138TIP3 H146988 2.060 5.957 2.960 0.2208 0.4655 0.6142 30138TIP3 H246989 2.139 5.947 3.089 0.3545 -0.1959 0.4815 30139TIP3 OH246990 0.231 4.574 10.546 0.3741 -0.1452 0.0368 30139TIP3 H146991 0.145 4.609 10.568 0.5556 -0.6910 1.7328 30139TIP3 H246992 0.230 4.484 10.577 1.5776 -0.1340 0.1812 30140TIP3 OH246993 3.746 5.577 1.817 -0.1403 0.1216 -0.4558 30140TIP3 H146994 3.729 5.658 1.865 -0.1644 0.0557 -0.3528 30140TIP3 H246995 3.737 5.601 1.725 -3.3011 -0.4482 -0.3865 30141TIP3 OH246996 5.348 8.244 10.884 -0.1292 0.1396 0.3402 30141TIP3 H146997 5.265 8.249 10.837 0.7050 1.1413 -1.1074 30141TIP3 H246998 5.412 8.222 10.816 0.9253 0.2514 1.2732 30142TIP3 OH246999 9.909 5.949 0.474 0.1042 0.1038 -0.0520 30142TIP3 H147000 9.912 5.905 0.389 -0.5709 1.1398 -0.6492 30142TIP3 H247001 9.918 6.042 0.452 -0.1888 0.3953 1.0032 30143TIP3 OH247002 4.954 9.259 0.033 -0.7046 0.0700 -0.4073 30143TIP3 H147003 4.959 9.354 0.018 -0.3890 0.0843 -0.2027 30143TIP3 H247004 4.886 9.250 0.100 -0.8688 0.1354 -0.5620 30144TIP3 OH247005 2.129 11.065 4.762 0.3341 -0.5292 -0.3466 30144TIP3 H147006 2.102 10.976 4.785 -0.3645 -0.4356 -0.7760 30144TIP3 H247007 2.113 11.071 4.668 0.0281 0.1668 -0.2562 30145TIP3 OH247008 0.601 7.721 9.722 -0.8314 -0.2240 -0.1478 30145TIP3 H147009 0.551 7.740 9.802 0.2838 -2.8089 1.2651 30145TIP3 H247010 0.687 7.760 9.738 -1.2128 1.0383 -1.0210 30146TIP3 OH247011 8.697 5.792 1.581 -0.4444 -0.9604 0.0354 30146TIP3 H147012 8.723 5.880 1.554 -0.9019 -1.3214 -1.7299 30146TIP3 H247013 8.623 5.806 1.640 0.3872 -0.1284 0.9034 30147TIP3 OH247014 8.177 3.189 12.625 -0.0562 0.1285 0.3300 30147TIP3 H147015 8.199 3.280 12.645 -0.0502 -0.0031 0.9430 30147TIP3 H247016 8.262 3.144 12.621 0.1870 0.6287 -2.6135 30148TIP3 OH247017 7.937 5.462 4.973 -0.1185 -0.4483 -0.2595 30148TIP3 H147018 7.930 5.466 4.878 -0.6919 1.5971 -0.1767 30148TIP3 H247019 7.972 5.375 4.991 -0.6089 -1.1086 -2.2929 30149TIP3 OH247020 4.032 7.037 1.115 -0.2534 -0.6071 -0.0525 30149TIP3 H147021 3.995 7.042 1.203 0.8501 -0.6072 0.4204 30149TIP3 H247022 4.109 6.981 1.124 -0.2617 -0.7965 -1.0667 30150TIP3 OH247023 4.031 4.460 2.116 -0.3325 0.6247 0.5456 30150TIP3 H147024 4.092 4.515 2.066 0.6053 -0.6807 0.2222 30150TIP3 H247025 4.056 4.474 2.207 -0.5043 1.1800 0.5165 30151TIP3 OH247026 8.566 2.854 5.069 -0.1542 0.1598 -0.5397 30151TIP3 H147027 8.647 2.904 5.088 0.8668 -1.5456 -0.2039 30151TIP3 H247028 8.513 2.864 5.148 0.7658 -0.6171 0.1965 30152TIP3 OH247029 10.354 2.165 11.272 -0.2870 0.4109 -0.5423 30152TIP3 H147030 10.318 2.108 11.203 1.3779 -1.2332 -0.1350 30152TIP3 H247031 10.448 2.168 11.253 0.2343 -0.1757 1.6883 30153TIP3 OH247032 3.697 8.912 13.034 -0.4382 0.1419 0.0592 30153TIP3 H147033 3.651 8.983 13.079 0.1002 0.1199 0.6600 30153TIP3 H247034 3.667 8.832 13.077 -0.6937 0.0397 -0.3077 30154TIP3 OH247035 3.428 3.013 11.789 -0.0290 -0.1444 0.0769 30154TIP3 H147036 3.476 2.934 11.767 1.1052 0.3842 0.6001 30154TIP3 H247037 3.370 3.027 11.714 1.7378 0.0709 -1.3175 30155TIP3 OH247038 1.016 3.502 1.937 0.3728 0.3665 -0.0790 30155TIP3 H147039 0.945 3.438 1.933 0.3866 0.3849 -0.7175 30155TIP3 H247040 1.060 3.494 1.852 0.5084 1.0580 -0.0783 30156TIP3 OH247041 3.494 4.926 12.455 0.3085 0.2121 -0.5875 30156TIP3 H147042 3.456 4.843 12.483 -0.5629 0.7952 -0.0110 30156TIP3 H247043 3.438 4.993 12.494 1.9558 1.1094 0.3320 30157TIP3 OH247044 7.391 6.841 3.174 -0.2088 -0.0983 -0.6130 30157TIP3 H147045 7.316 6.786 3.200 -1.2778 0.8018 -1.6948 30157TIP3 H247046 7.457 6.778 3.144 -0.7284 -0.8855 -0.1625 30158TIP3 OH247047 2.223 8.242 4.767 0.0521 -0.2201 0.1385 30158TIP3 H147048 2.143 8.292 4.778 -0.3208 -0.9434 0.7702 30158TIP3 H247049 2.197 8.167 4.714 1.1304 1.5151 -3.1523 30159TIP3 OH247050 6.852 2.540 3.339 0.2521 -0.2002 -0.2868 30159TIP3 H147051 6.909 2.551 3.263 0.7775 0.0678 0.1413 30159TIP3 H247052 6.780 2.602 3.325 -1.2866 -2.2218 -2.0451 30160TIP3 OH247053 10.946 8.374 12.978 -0.1762 -0.1259 0.2667 30160TIP3 H147054 10.977 8.465 12.978 -1.3992 0.3131 0.1572 30160TIP3 H247055 10.896 8.366 13.059 -1.0695 -0.3264 -0.2866 30161TIP3 OH247056 6.037 0.280 0.584 -0.2991 -0.3145 -0.3585 30161TIP3 H147057 6.116 0.333 0.576 -0.1722 -0.3335 0.6042 30161TIP3 H247058 6.040 0.221 0.508 -0.7993 1.4694 -1.8129 30162TIP3 OH247059 7.965 5.955 4.074 -0.8123 0.2636 0.6152 30162TIP3 H147060 7.879 5.995 4.086 -0.1959 0.9845 3.2038 30162TIP3 H247061 7.978 5.902 4.152 1.3657 0.6986 0.6055 30163TIP3 OH247062 2.797 5.418 2.774 -0.1121 0.1657 -0.6583 30163TIP3 H147063 2.830 5.478 2.707 -0.7566 0.3078 -0.8528 30163TIP3 H247064 2.710 5.393 2.743 0.3813 -1.3583 -0.8990 30164TIP3 OH247065 3.282 11.065 0.851 0.0253 -0.2041 0.1070 30164TIP3 H147066 3.211 11.068 0.787 1.8014 -0.2751 -1.9809 30164TIP3 H247067 3.321 11.152 0.847 0.9073 -0.5853 0.1821 30165TIP3 OH247068 0.350 7.905 4.257 0.4831 -0.2010 0.6092 30165TIP3 H147069 0.346 7.820 4.214 -3.0933 0.4874 -0.7442 30165TIP3 H247070 0.284 7.901 4.326 -0.3940 1.6969 -0.0381 30166TIP3 OH247071 2.888 3.908 9.763 0.0599 0.2364 -0.4993 30166TIP3 H147072 2.809 3.862 9.790 0.0489 0.7205 0.3057 30166TIP3 H247073 2.856 3.985 9.715 0.0623 0.0687 -0.7759 30167TIP3 OH247074 4.770 11.297 12.488 -0.1072 0.0636 0.0351 30167TIP3 H147075 4.814 11.345 12.418 -1.5847 2.2435 0.4993 30167TIP3 H247076 4.823 11.315 12.566 0.0638 -0.1497 -0.0318 30168TIP3 OH247077 0.564 2.420 0.727 0.4305 0.1533 -0.6871 30168TIP3 H147078 0.492 2.441 0.787 1.0084 1.5017 -0.4287 30168TIP3 H247079 0.637 2.474 0.758 1.5262 -1.0688 -1.0360 30169TIP3 OH247080 8.019 10.798 12.929 -0.5684 0.4208 -0.5265 30169TIP3 H147081 7.932 10.833 12.907 -1.5149 -2.0305 -1.0337 30169TIP3 H247082 8.006 10.703 12.932 1.6186 0.0970 1.6455 30170TIP3 OH247083 1.259 5.006 4.483 0.1208 0.1074 1.1596 30170TIP3 H147084 1.235 5.030 4.394 2.7477 0.4903 0.4430 30170TIP3 H247085 1.213 4.924 4.500 0.0627 -0.3127 -0.8180 30171TIP3 OH247086 3.184 0.174 12.952 0.0248 -0.1250 -0.4234 30171TIP3 H147087 3.116 0.234 12.984 -0.3076 -0.2839 -0.8198 30171TIP3 H247088 3.239 0.229 12.896 -0.0131 -0.0879 -0.4243 30172TIP3 OH247089 7.152 3.197 2.477 0.1081 0.1639 0.2870 30172TIP3 H147090 7.112 3.150 2.550 1.6791 -0.1026 1.0284 30172TIP3 H247091 7.202 3.268 2.518 -0.6273 1.2765 -0.6927 30173TIP3 OH247092 9.354 0.116 0.913 0.7433 -0.6002 0.0177 30173TIP3 H147093 9.297 0.189 0.940 1.8381 0.7447 -1.1340 30173TIP3 H247094 9.293 0.045 0.891 -0.4326 0.3480 0.0939 30174TIP3 OH247095 11.192 6.845 0.844 -0.0567 -0.1611 0.7121 30174TIP3 H147096 11.193 6.937 0.870 -1.7183 0.1618 -0.2588 30174TIP3 H247097 11.140 6.801 0.911 1.6891 -0.6403 1.8098 30175TIP3 OH247098 10.322 7.850 0.763 0.0961 0.1816 0.1933 30175TIP3 H147099 10.344 7.936 0.799 -0.9115 0.2809 0.6186 30175TIP3 H247100 10.284 7.802 0.837 -0.0054 -0.3750 -0.2162 30176TIP3 OH247101 6.808 11.197 8.545 0.0621 -0.0085 0.1425 30176TIP3 H147102 6.884 11.252 8.525 -0.4280 0.5368 -0.2528 30176TIP3 H247103 6.741 11.224 8.482 -0.1298 -1.1985 -0.1853 30177TIP3 OH247104 1.266 5.234 12.561 -0.1579 -0.2298 -0.2728 30177TIP3 H147105 1.351 5.194 12.574 0.3438 0.5389 -1.1086 30177TIP3 H247106 1.205 5.175 12.606 0.7370 -1.0565 -0.1040 30178TIP3 OH247107 8.630 9.972 1.050 -0.2988 -0.1975 0.2814 30178TIP3 H147108 8.632 9.877 1.059 -1.3862 -0.3488 -0.7996 30178TIP3 H247109 8.664 10.005 1.133 2.0212 -1.5309 -0.0398 30179TIP3 OH247110 0.944 3.226 10.695 0.5431 -0.2298 -0.0062 30179TIP3 H147111 0.872 3.193 10.749 1.5256 1.1396 2.3405 30179TIP3 H247112 1.018 3.171 10.718 0.5307 -0.9313 -1.5729 30180TIP3 OH247113 9.940 2.873 11.573 0.3717 -0.3884 0.4553 30180TIP3 H147114 9.855 2.911 11.554 0.8504 -0.2440 -1.7105 30180TIP3 H247115 9.922 2.780 11.587 -0.3561 -0.0245 2.1854 30181TIP3 OH247116 5.288 4.968 0.953 -0.0334 -0.6707 -0.4003 30181TIP3 H147117 5.234 4.889 0.958 0.2609 -0.8024 1.2287 30181TIP3 H247118 5.376 4.939 0.977 0.1548 0.0721 -0.1542 30182TIP3 OH247119 5.573 4.337 2.152 -0.1989 -0.1123 0.0590 30182TIP3 H147120 5.612 4.338 2.239 0.0246 0.4489 -0.0455 30182TIP3 H247121 5.479 4.346 2.168 -0.1722 -0.1642 0.2486 30183TIP3 OH247122 7.233 0.906 9.839 -0.1376 0.3940 -0.6261 30183TIP3 H147123 7.255 0.969 9.907 -0.1548 0.9282 -1.1020 30183TIP3 H247124 7.290 0.930 9.765 -0.0859 -0.1999 -0.7804 30184TIP3 OH247125 2.733 9.299 2.391 0.3008 -0.2727 0.3826 30184TIP3 H147126 2.684 9.293 2.309 -1.2655 -1.2728 1.3150 30184TIP3 H247127 2.825 9.300 2.365 -0.1655 -0.2494 -1.3811 30185TIP3 OH247128 5.185 7.994 0.816 -0.2938 -0.1720 0.0629 30185TIP3 H147129 5.210 8.075 0.861 -0.8380 -1.1919 2.3492 30185TIP3 H247130 5.090 7.988 0.829 -0.3484 -0.8857 -0.6075 30186TIP3 OH247131 9.975 9.542 13.498 0.0959 0.3027 0.3772 30186TIP3 H147132 9.886 9.577 13.491 0.0556 0.4534 1.5245 30186TIP3 H247133 10.032 9.616 13.479 0.0204 1.1532 3.1387 30187TIP3 OH247134 11.507 8.918 1.291 -0.1823 -0.2856 -0.0542 30187TIP3 H147135 11.565 8.866 1.347 0.4932 0.6655 0.1371 30187TIP3 H247136 11.519 8.880 1.204 0.7332 -0.1219 -0.0180 30188TIP3 OH247137 1.006 2.773 1.490 0.4427 0.1204 0.1343 30188TIP3 H147138 0.967 2.812 1.568 1.0827 -0.5311 0.7891 30188TIP3 H247139 1.097 2.802 1.490 0.3302 0.5141 -0.6463 30189TIP3 OH247140 6.273 4.065 1.206 -0.2160 0.2019 -0.7636 30189TIP3 H147141 6.196 4.009 1.201 0.3241 -0.5778 -0.5389 30189TIP3 H247142 6.244 4.142 1.255 -0.3443 -1.0073 1.1876 30190TIP3 OH247143 10.766 5.387 3.112 0.1089 -0.7368 0.0446 30190TIP3 H147144 10.754 5.421 3.024 -1.5793 2.0309 1.2043 30190TIP3 H247145 10.728 5.299 3.110 -2.5931 0.3494 -1.3573 30191TIP3 OH247146 3.753 8.919 2.966 0.2326 0.7843 0.1747 30191TIP3 H147147 3.757 9.012 2.990 0.5650 0.8099 0.0153 30191TIP3 H247148 3.696 8.880 3.033 -1.2746 1.4009 -0.7072 30192TIP3 OH247149 0.295 8.606 9.384 -0.1717 -0.8845 0.0701 30192TIP3 H147150 0.240 8.535 9.417 -0.6666 -0.8450 -0.6572 30192TIP3 H247151 0.352 8.628 9.458 -0.1236 -1.9195 0.3541 30193TIP3 OH247152 5.932 9.226 3.115 0.1873 -0.0952 -0.4425 30193TIP3 H147153 6.024 9.200 3.107 0.8378 1.6747 0.7461 30193TIP3 H247154 5.931 9.319 3.094 -0.9796 0.3809 1.4801 30194TIP3 OH247155 1.495 1.174 10.880 -0.1701 -0.6107 0.1770 30194TIP3 H147156 1.419 1.213 10.924 -1.1719 -2.9823 0.6919 30194TIP3 H247157 1.568 1.191 10.938 -0.4629 0.7881 0.1884 30195TIP3 OH247158 6.653 6.414 4.531 0.2217 0.0463 0.1127 30195TIP3 H147159 6.686 6.494 4.490 1.1417 -0.0859 0.5896 30195TIP3 H247160 6.719 6.390 4.596 -0.5493 -0.5227 0.7101 30196TIP3 OH247161 3.619 8.816 3.671 0.3895 -0.2223 0.1603 30196TIP3 H147162 3.596 8.730 3.634 -1.8246 0.2925 0.1914 30196TIP3 H247163 3.637 8.870 3.594 0.8718 -0.4668 0.0973 30197TIP3 OH247164 2.005 11.222 0.208 0.3466 0.5215 -0.3248 30197TIP3 H147165 2.025 11.136 0.246 0.3339 1.0141 0.8393 30197TIP3 H247166 1.934 11.255 0.263 -0.6526 0.6619 -1.6764 30198TIP3 OH247167 5.044 3.175 2.219 -0.1696 0.0259 0.0442 30198TIP3 H147168 5.131 3.213 2.236 -0.8907 1.2963 1.0753 30198TIP3 H247169 5.027 3.197 2.127 0.2943 0.4048 0.0417 30199TIP3 OH247170 7.445 5.857 5.256 0.0193 0.1764 0.2969 30199TIP3 H147171 7.469 5.936 5.304 -0.3462 0.2120 0.4262 30199TIP3 H247172 7.353 5.871 5.231 0.1788 0.1279 -0.3475 30200TIP3 OH247173 5.211 5.809 4.437 -0.3468 -0.5828 0.0042 30200TIP3 H147174 5.170 5.878 4.489 -0.9250 -1.6532 1.0248 30200TIP3 H247175 5.279 5.773 4.494 -0.8149 -1.5983 -0.0696 30201TIP3 OH247176 9.853 11.303 4.164 0.8118 0.1813 0.2982 30201TIP3 H147177 9.871 11.346 4.248 -1.8234 0.5538 0.7523 30201TIP3 H247178 9.768 11.261 4.176 0.8871 -0.7364 -1.8544 30202TIP3 OH247179 4.717 10.770 2.590 0.1941 -0.6997 0.0528 30202TIP3 H147180 4.646 10.715 2.624 0.3812 -1.4404 -0.7342 30202TIP3 H247181 4.796 10.718 2.603 0.5966 0.0822 0.8259 30203TIP3 OH247182 7.970 9.564 11.457 -0.0364 0.3171 -0.1661 30203TIP3 H147183 7.929 9.509 11.524 0.0980 0.3692 -0.0406 30203TIP3 H247184 7.956 9.517 11.375 -0.7750 0.5635 -0.1940 30204TIP3 OH247185 7.127 0.180 3.045 0.3562 0.0716 0.3513 30204TIP3 H147186 7.215 0.147 3.028 0.4116 1.2597 -2.1118 30204TIP3 H247187 7.125 0.266 3.005 -1.1889 1.1984 2.6104 30205TIP3 OH247188 0.639 8.350 4.211 -0.0757 0.0683 -0.0494 30205TIP3 H147189 0.619 8.310 4.126 -0.7318 -0.2131 0.2323 30205TIP3 H247190 0.684 8.432 4.188 -1.4265 0.6535 -0.7169 30206TIP3 OH247191 2.153 1.347 3.046 0.3022 0.0203 -0.3688 30206TIP3 H147192 2.118 1.304 3.124 -0.8341 -0.8161 -1.2836 30206TIP3 H247193 2.182 1.275 2.990 2.2102 0.6518 -0.2507 30207TIP3 OH247194 6.293 6.512 2.205 0.1311 -0.8484 0.1068 30207TIP3 H147195 6.367 6.477 2.255 0.4805 -0.1453 0.0838 30207TIP3 H247196 6.327 6.590 2.162 0.5960 -2.7064 -3.2742 30208TIP3 OH247197 0.673 5.712 11.278 0.1821 -0.3904 0.2266 30208TIP3 H147198 0.579 5.727 11.265 0.2688 -0.5878 -0.6890 30208TIP3 H247199 0.683 5.703 11.373 -0.4728 1.2504 0.4799 30209TIP3 OH247200 6.209 3.949 1.478 0.0746 0.0925 -0.0421 30209TIP3 H147201 6.255 4.031 1.460 -1.0249 0.8125 0.3539 30209TIP3 H247202 6.279 3.886 1.495 0.9376 1.3185 1.2370 30210TIP3 OH247203 8.001 8.428 1.732 -0.0138 0.0419 -0.5086 30210TIP3 H147204 8.057 8.502 1.755 0.8215 -0.7594 0.1400 30210TIP3 H247205 8.055 8.375 1.673 0.5354 -1.4928 1.2687 30211TIP3 OH247206 3.685 11.390 1.049 -0.0756 -0.1149 -0.7540 30211TIP3 H147207 3.649 11.354 1.130 -0.3135 1.6474 -0.0161 30211TIP3 H247208 3.758 11.332 1.027 -1.3803 -1.9177 -0.5361 30212TIP3 OH247209 0.790 1.844 3.044 -0.0805 0.2864 0.1030 30212TIP3 H147210 0.775 1.931 3.008 0.6115 0.3616 -0.0257 30212TIP3 H247211 0.803 1.858 3.138 -0.1417 0.3044 0.1085 30213TIP3 OH247212 0.869 11.188 2.478 0.0551 0.3879 0.7047 30213TIP3 H147213 0.895 11.157 2.565 0.6406 -2.1180 -0.2803 30213TIP3 H247214 0.944 11.238 2.447 0.0877 0.7768 1.3831 30214TIP3 OH247215 6.088 0.896 0.761 -0.1029 0.0566 0.2104 30214TIP3 H147216 6.061 0.805 0.752 0.3399 -0.0953 0.3549 30214TIP3 H247217 6.019 0.947 0.719 -0.1906 -0.3676 -0.1617 30215TIP3 OH247218 0.249 0.816 0.747 0.8085 -0.0289 -0.0870 30215TIP3 H147219 0.322 0.862 0.789 0.0665 -1.2931 2.8000 30215TIP3 H247220 0.281 0.727 0.734 -0.4727 -0.9527 2.3564 30216TIP3 OH247221 8.033 5.320 1.896 0.2215 -0.6126 -0.2358 30216TIP3 H147222 7.944 5.293 1.876 -0.3139 0.4617 0.5719 30216TIP3 H247223 8.026 5.414 1.916 1.7419 -0.1986 -1.4406 30217TIP3 OH247224 7.874 11.401 4.020 0.5213 -0.5145 -0.4729 30217TIP3 H147225 7.878 11.395 3.924 1.2904 0.7705 -0.5427 30217TIP3 H247226 7.782 11.419 4.039 0.2574 -1.3257 -0.9164 30218TIP3 OH247227 9.857 7.029 1.883 -0.0878 -0.4400 -0.2205 30218TIP3 H147228 9.949 7.052 1.895 -0.3111 2.0637 -2.4240 30218TIP3 H247229 9.811 7.073 1.955 0.2659 -0.3399 -0.0575 30219TIP3 OH247230 2.530 4.757 3.553 -0.1434 -0.0672 -0.2951 30219TIP3 H147231 2.596 4.696 3.520 2.3005 3.1615 -2.0123 30219TIP3 H247232 2.548 4.764 3.647 1.2104 -0.1260 -0.5356 30220TIP3 OH247233 10.149 4.479 1.225 -0.1263 -0.0301 0.7668 30220TIP3 H147234 10.150 4.409 1.291 -0.5861 -0.1674 0.6304 30220TIP3 H247235 10.145 4.560 1.276 1.1574 -0.0491 0.9527 30221TIP3 OH247236 11.312 5.001 2.102 0.3643 -0.0954 0.0248 30221TIP3 H147237 11.301 4.907 2.115 -0.6979 -0.1850 -1.2396 30221TIP3 H247238 11.404 5.018 2.119 0.2576 -1.0755 1.8238 30222TIP3 OH247239 5.398 11.389 3.950 0.0349 0.1774 0.0755 30222TIP3 H147240 5.439 11.311 3.912 -0.3359 -0.5753 1.1845 30222TIP3 H247241 5.337 11.418 3.883 0.1600 -0.5033 -0.3480 30223TIP3 OH247242 3.318 8.467 11.780 0.0567 0.3794 -0.7729 30223TIP3 H147243 3.368 8.435 11.855 0.2261 2.5643 0.1262 30223TIP3 H247244 3.368 8.437 11.704 1.6647 0.8117 0.0685 30224TIP3 OH247245 5.525 4.478 2.426 -0.6118 -0.0955 -0.8645 30224TIP3 H147246 5.452 4.531 2.396 -0.8880 -1.1578 -2.1621 30224TIP3 H247247 5.602 4.518 2.386 -0.6662 0.0925 -0.7830 30225TIP3 OH247248 3.639 5.871 3.921 -0.4233 0.5363 -0.2355 30225TIP3 H147249 3.648 5.799 3.984 0.2215 0.5571 -0.2991 30225TIP3 H247250 3.702 5.937 3.951 -0.7678 0.9295 -0.3742 30226TIP3 OH247251 6.130 8.232 3.868 -0.3810 -0.1667 -0.0818 30226TIP3 H147252 6.042 8.219 3.903 -0.7791 -1.5368 -1.5193 30226TIP3 H247253 6.160 8.145 3.843 0.7351 0.4881 -1.1486 30227TIP3 OH247254 1.293 2.751 3.091 -0.3825 -0.2228 0.1742 30227TIP3 H147255 1.252 2.800 3.020 0.9766 -0.7370 -1.0022 30227TIP3 H247256 1.225 2.748 3.160 -0.6083 3.0382 0.2429 30228TIP3 OH247257 2.295 8.267 13.668 -0.1192 -0.0084 -0.0034 30228TIP3 H147258 2.287 8.224 13.582 -0.1227 -0.7482 0.3634 30228TIP3 H247259 2.323 8.356 13.647 1.9288 -0.7552 -0.6838 30229TIP3 OH247260 6.729 1.635 12.957 0.1863 0.1349 -0.5057 30229TIP3 H147261 6.746 1.652 13.050 0.0901 2.0952 -0.7970 30229TIP3 H247262 6.787 1.563 12.934 0.9156 0.2653 0.8409 30230TIP3 OH247263 1.621 7.300 3.869 0.0941 -0.6136 -0.2245 30230TIP3 H147264 1.634 7.376 3.926 1.5587 -0.0091 -1.2854 30230TIP3 H247265 1.536 7.265 3.894 -1.0542 1.9034 -0.2947 30231TIP3 OH247266 11.516 0.500 0.590 0.7180 0.2736 -0.4344 30231TIP3 H147267 11.585 0.448 0.632 1.2843 -0.2379 -1.9255 30231TIP3 H247268 11.544 0.590 0.601 2.3217 0.0419 -2.0512 30232TIP3 OH247269 0.816 10.232 13.228 0.1971 -0.4865 0.1070 30232TIP3 H147270 0.785 10.313 13.267 0.6257 -0.3985 0.2619 30232TIP3 H247271 0.763 10.164 13.270 0.4932 -0.3741 0.6838 30233TIP3 OH247272 3.269 1.406 3.585 -0.2657 -0.4128 0.2008 30233TIP3 H147273 3.354 1.407 3.628 2.4171 0.9327 -4.4270 30233TIP3 H247274 3.286 1.369 3.498 -4.2437 0.7461 -1.3090 30234TIP3 OH247275 6.913 2.729 2.571 -0.4794 -0.3243 0.0420 30234TIP3 H147276 6.850 2.756 2.505 0.0471 1.4616 0.2163 30234TIP3 H247277 6.998 2.746 2.530 -0.1465 0.1753 0.9161 30235TIP3 OH247278 3.569 5.131 11.758 0.4839 0.5740 -0.7216 30235TIP3 H147279 3.607 5.053 11.799 0.2438 0.7803 -0.0858 30235TIP3 H247280 3.488 5.100 11.717 -1.2816 0.9882 2.1741 30236TIP3 OH247281 9.944 6.982 2.159 0.5555 -0.3114 -0.3355 30236TIP3 H147282 9.901 6.914 2.211 0.9899 0.2360 0.7710 30236TIP3 H247283 9.916 7.064 2.199 0.6712 0.1381 -1.1576 30237TIP3 OH247284 6.880 10.313 0.672 0.2311 0.2502 0.2585 30237TIP3 H147285 6.938 10.239 0.651 0.1735 0.7441 -1.8908 30237TIP3 H247286 6.932 10.368 0.731 1.8859 0.4999 -1.3251 30238TIP3 OH247287 7.512 8.662 4.551 0.1018 -0.1407 -0.0628 30238TIP3 H147288 7.513 8.567 4.546 -0.6481 -0.1914 0.4734 30238TIP3 H247289 7.419 8.684 4.561 0.1158 0.7432 -1.6505 30239TIP3 OH247290 0.725 3.872 0.353 -0.0183 0.0798 0.1497 30239TIP3 H147291 0.659 3.941 0.349 1.0441 1.1599 0.6331 30239TIP3 H247292 0.730 3.849 0.446 -2.0599 -2.4043 -0.2458 30240TIP3 OH247293 8.254 9.610 11.289 -0.3438 -0.4518 0.6552 30240TIP3 H147294 8.185 9.551 11.259 0.3380 -0.0225 -1.9639 30240TIP3 H247295 8.335 9.563 11.273 0.0986 -0.4107 2.4798 30241TIP3 OH247296 0.512 8.087 10.808 0.3498 -0.1013 -0.6106 30241TIP3 H147297 0.454 8.149 10.852 0.8395 0.0897 -0.2222 30241TIP3 H247298 0.599 8.127 10.814 0.2211 0.7009 -3.1516 30242TIP3 OH247299 0.963 7.883 1.597 0.0817 -0.1447 0.0560 30242TIP3 H147300 1.056 7.865 1.611 0.1055 0.9741 1.5774 30242TIP3 H247301 0.926 7.800 1.568 1.5532 -0.5976 -0.5883 30243TIP3 OH247302 7.828 7.866 0.089 -0.3700 0.2319 -0.3110 30243TIP3 H147303 7.895 7.934 0.095 0.1572 -0.0814 -2.0176 30243TIP3 H247304 7.875 7.789 0.057 -1.0172 -0.8907 1.2886 30244TIP3 OH247305 5.629 6.693 2.484 -0.9789 -0.4109 0.3776 30244TIP3 H147306 5.709 6.641 2.478 -1.1220 -0.5950 0.0766 30244TIP3 H247307 5.578 6.651 2.553 -1.1409 -0.7337 0.0630 30245TIP3 OH247308 5.314 10.063 3.233 0.0318 0.2400 -0.3541 30245TIP3 H147309 5.385 10.118 3.199 0.0500 2.2077 2.5399 30245TIP3 H247310 5.351 10.020 3.310 -1.7214 0.9618 0.9620 30246TIP3 OH247311 7.084 5.689 13.144 -0.0318 0.5120 -0.1610 30246TIP3 H147312 7.063 5.779 13.118 -0.0035 0.7006 0.4622 30246TIP3 H247313 7.170 5.695 13.185 -0.7325 0.4884 1.3891 30247TIP3 OH247314 6.555 9.153 1.900 0.0269 0.3732 0.1642 30247TIP3 H147315 6.502 9.213 1.848 -0.7618 -0.5187 -0.0961 30247TIP3 H247316 6.568 9.197 1.984 0.2630 1.2937 -0.3489 30248TIP3 OH247317 1.364 5.233 4.213 0.1535 0.5206 0.3558 30248TIP3 H147318 1.383 5.294 4.142 0.2062 1.0873 0.8446 30248TIP3 H247319 1.421 5.261 4.284 -1.5155 1.4490 1.4089 30249TIP3 OH247320 8.307 7.575 1.045 -0.1753 -0.1776 0.0678 30249TIP3 H147321 8.261 7.495 1.019 -0.4815 0.3607 -1.1453 30249TIP3 H247322 8.240 7.642 1.047 0.4765 0.5785 -1.5313 30250TIP3 OH247323 6.914 3.516 2.066 0.1699 -0.0695 1.1795 30250TIP3 H147324 6.930 3.601 2.024 0.4240 -0.2907 0.8210 30250TIP3 H247325 6.955 3.524 2.152 0.0052 0.2463 1.2305 30251TIP3 OH247326 4.204 9.947 3.250 0.1638 -0.2568 0.6906 30251TIP3 H147327 4.147 9.877 3.217 -0.2111 0.0396 0.7112 30251TIP3 H247328 4.252 9.977 3.173 0.5787 -0.7628 0.7398 30252TIP3 OH247329 10.962 1.870 1.712 -0.1252 -0.3155 -0.5507 30252TIP3 H147330 10.936 1.877 1.804 -1.1449 -1.6087 -0.7173 30252TIP3 H247331 10.985 1.959 1.687 0.8820 -0.0391 1.1535 30253TIP3 OH247332 0.829 7.441 12.786 0.0330 -0.1619 0.1688 30253TIP3 H147333 0.904 7.383 12.803 0.0691 -0.2242 -0.1970 30253TIP3 H247334 0.778 7.438 12.867 -0.2550 -1.1399 -0.0311 30254TIP3 OH247335 3.125 5.429 5.083 0.2053 -0.6399 -0.2103 30254TIP3 H147336 3.122 5.338 5.052 0.0942 -0.3834 -0.9681 30254TIP3 H247337 3.045 5.439 5.134 -0.7323 -0.4329 -1.6718 30255TIP3 OH247338 11.370 1.626 1.946 0.1410 -0.3338 -0.6492 30255TIP3 H147339 11.304 1.680 1.990 0.7521 1.0449 -1.3510 30255TIP3 H247340 11.320 1.553 1.909 -0.6966 -0.3457 0.4428 30256TIP3 OH247341 5.349 1.009 4.630 0.4875 -0.1338 -0.6045 30256TIP3 H147342 5.441 0.986 4.643 0.4926 -0.0119 -0.4225 30256TIP3 H247343 5.340 1.021 4.535 0.3968 -1.2310 -0.7438 30257TIP3 OH247344 1.749 9.418 0.653 0.3308 0.2327 -0.5006 30257TIP3 H147345 1.818 9.462 0.604 1.7784 -0.0775 1.1474 30257TIP3 H247346 1.777 9.424 0.745 -1.8768 0.1431 0.2421 30258TIP3 OH247347 8.746 5.770 13.073 0.0156 -0.5416 0.6773 30258TIP3 H147348 8.762 5.837 13.140 -1.5436 -1.2997 1.8895 30258TIP3 H247349 8.668 5.723 13.105 -0.4248 -1.3120 -1.3995 30259TIP3 OH247350 5.529 2.174 9.038 0.1762 -0.2432 0.1695 30259TIP3 H147351 5.465 2.244 9.051 0.7233 0.3295 -0.1688 30259TIP3 H247352 5.589 2.183 9.113 1.0834 0.5876 -0.6271 30260TIP3 OH247353 6.572 5.956 4.506 0.8433 0.5179 -0.5763 30260TIP3 H147354 6.616 6.023 4.454 1.5694 1.1926 0.8281 30260TIP3 H247355 6.491 5.998 4.535 0.3535 0.0824 -1.2982 30261TIP3 OH247356 8.911 5.311 4.025 -0.0051 0.1235 0.5186 30261TIP3 H147357 8.953 5.246 3.969 -1.2192 0.4030 -0.7638 30261TIP3 H247358 8.927 5.280 4.114 0.9757 -0.9493 -0.0023 30262TIP3 OH247359 4.312 5.763 3.658 0.3023 -0.0336 -0.3071 30262TIP3 H147360 4.365 5.762 3.579 -0.4312 -3.3406 -0.8933 30262TIP3 H247361 4.357 5.705 3.719 0.7274 2.2706 1.7218 30263TIP3 OH247362 0.929 9.454 1.860 -1.2103 0.3544 -0.2664 30263TIP3 H147363 0.872 9.466 1.784 -0.9076 0.1568 -0.5228 30263TIP3 H247364 0.921 9.361 1.882 -2.4565 0.6865 0.8628 30264TIP3 OH247365 2.897 3.367 3.688 0.1072 -0.0930 0.6026 30264TIP3 H147366 2.905 3.431 3.617 0.2194 0.7279 1.3531 30264TIP3 H247367 2.981 3.320 3.688 0.4798 0.5695 0.8277 30265TIP3 OH247368 7.170 7.684 1.644 -0.0419 0.3253 -0.0511 30265TIP3 H147369 7.243 7.664 1.585 0.3480 0.4539 0.3825 30265TIP3 H247370 7.202 7.755 1.699 0.4622 -1.2761 1.8384 30266TIP3 OH247371 2.044 10.306 1.915 0.1372 -0.5988 0.3822 30266TIP3 H147372 1.950 10.298 1.898 0.1025 -0.5283 0.5388 30266TIP3 H247373 2.082 10.324 1.829 -0.2443 1.5496 0.6046 30267TIP3 OH247374 3.246 6.825 4.888 -0.0157 0.1404 -0.1426 30267TIP3 H147375 3.258 6.772 4.967 0.9353 0.6531 0.0687 30267TIP3 H247376 3.213 6.909 4.921 0.5253 0.4055 -0.2751 30268TIP3 OH247377 0.390 9.409 11.820 -0.2173 0.1158 0.1427 30268TIP3 H147378 0.404 9.345 11.890 -0.3888 -1.5572 -1.2726 30268TIP3 H247379 0.479 9.435 11.794 -0.1222 -0.0284 0.3160 30269TIP3 OH247380 4.551 10.175 10.651 -0.3146 -0.2251 0.0954 30269TIP3 H147381 4.495 10.099 10.663 -1.2197 0.5874 1.2988 30269TIP3 H247382 4.597 10.185 10.734 1.9401 -1.0729 -0.9740 30270TIP3 OH247383 0.138 3.583 9.086 0.2366 0.3567 -0.2543 30270TIP3 H147384 0.150 3.677 9.076 -0.0673 0.3992 -0.2285 30270TIP3 H247385 0.179 3.562 9.170 -1.8940 0.8984 1.0014 30271TIP3 OH247386 11.208 2.703 0.814 0.5804 0.4944 0.3056 30271TIP3 H147387 11.116 2.725 0.803 -0.0795 -0.8663 2.5641 30271TIP3 H247388 11.251 2.741 0.737 -1.7690 1.5348 -0.5766 30272TIP3 OH247389 3.504 9.510 11.993 -0.5386 0.4232 0.1288 30272TIP3 H147390 3.544 9.504 11.906 -0.3290 -1.2776 0.3019 30272TIP3 H247391 3.555 9.577 12.038 1.2628 -0.6919 -0.1417 30273TIP3 OH247392 2.960 4.312 3.268 -0.2445 -0.2271 -0.4612 30273TIP3 H147393 2.959 4.304 3.363 1.2607 0.6666 -0.3347 30273TIP3 H247394 3.009 4.393 3.251 -0.6498 -0.2661 -1.9942 30274TIP3 OH247395 6.716 7.647 0.548 0.0670 0.2153 -0.1730 30274TIP3 H147396 6.682 7.559 0.565 2.0511 -0.3020 1.5664 30274TIP3 H247397 6.650 7.706 0.585 -2.4223 -0.2963 -3.3513 30275TIP3 OH247398 7.387 5.075 11.948 0.0144 -0.2135 0.4909 30275TIP3 H147399 7.426 5.158 11.973 -1.2323 2.0464 -4.1006 30275TIP3 H247400 7.451 5.035 11.889 -0.0910 -1.8103 1.4029 30276TIP3 OH247401 7.255 4.035 3.463 -0.5082 -0.5527 -0.1260 30276TIP3 H147402 7.201 4.056 3.539 -1.2855 1.3582 -1.1414 30276TIP3 H247403 7.195 3.994 3.401 -0.3957 -0.0317 -0.5818 30277TIP3 OH247404 2.329 3.355 10.798 0.7293 0.7042 -0.2419 30277TIP3 H147405 2.329 3.295 10.873 -1.3946 1.5499 0.5208 30277TIP3 H247406 2.409 3.406 10.809 0.7091 0.4755 1.2005 30278TIP3 OH247407 2.203 4.442 12.043 0.5643 0.3155 0.0180 30278TIP3 H147408 2.230 4.351 12.047 2.0319 0.6538 -1.0809 30278TIP3 H247409 2.111 4.439 12.017 0.4213 -0.8532 0.6090 30279TIP3 OH247410 9.850 8.296 3.507 -0.2972 0.3524 0.0212 30279TIP3 H147411 9.941 8.268 3.493 -0.2333 0.9576 -0.8508 30279TIP3 H247412 9.798 8.218 3.489 -0.0914 0.6098 -1.9110 30280TIP3 OH247413 9.305 11.186 2.865 0.4258 0.0687 0.2926 30280TIP3 H147414 9.300 11.181 2.961 -0.7856 1.4573 0.3454 30280TIP3 H247415 9.388 11.232 2.849 0.8994 -0.6423 0.6342 30281TIP3 OH247416 1.471 3.836 12.155 -0.1781 -0.4803 0.0492 30281TIP3 H147417 1.423 3.899 12.210 0.8297 0.5678 -0.2381 30281TIP3 H247418 1.432 3.846 12.068 -0.2528 -0.5143 0.0780 30282TIP3 OH247419 10.522 0.550 9.058 0.2187 0.0907 0.0456 30282TIP3 H147420 10.497 0.635 9.020 0.3260 -0.6279 -1.7258 30282TIP3 H247421 10.443 0.496 9.052 0.1161 0.0673 1.2756 30283TIP3 OH247422 3.834 7.659 3.574 0.6084 0.1053 -0.1591 30283TIP3 H147423 3.888 7.583 3.593 -0.7244 -0.4477 1.7073 30283TIP3 H247424 3.865 7.691 3.489 3.7738 -0.2050 0.7744 30284TIP3 OH247425 9.971 1.795 3.959 -0.1062 -0.1776 0.1934 30284TIP3 H147426 10.061 1.773 3.979 -0.1381 0.9948 1.8926 30284TIP3 H247427 9.971 1.814 3.865 1.3344 -0.5256 0.1014 30285TIP3 OH247428 6.501 7.917 4.102 0.1931 0.4982 0.0296 30285TIP3 H147429 6.433 7.958 4.049 2.0729 0.7046 -2.4599 30285TIP3 H247430 6.564 7.883 4.038 1.9362 -0.5593 2.1430 30286TIP3 OH247431 8.340 7.744 0.775 -0.0298 0.1973 0.5991 30286TIP3 H147432 8.383 7.765 0.858 1.3842 -1.0710 0.2478 30286TIP3 H247433 8.409 7.753 0.709 -0.8869 0.2559 -0.3172 30287TIP3 OH247434 5.714 3.871 11.692 -0.5513 0.2451 -0.1638 30287TIP3 H147435 5.793 3.912 11.656 -0.3538 -0.1261 -0.1624 30287TIP3 H247436 5.642 3.924 11.659 -0.2216 1.4733 1.0201 30288TIP3 OH247437 6.651 4.991 11.453 -0.0943 0.0996 -0.3340 30288TIP3 H147438 6.637 4.910 11.502 1.3965 0.5989 0.9791 30288TIP3 H247439 6.740 4.985 11.420 0.1610 1.3520 0.0642 30289TIP3 OH247440 2.473 11.028 1.296 0.2250 0.2933 -0.2220 30289TIP3 H147441 2.403 11.020 1.231 -0.5463 -0.2940 0.6693 30289TIP3 H247442 2.501 10.938 1.311 1.8986 0.5788 -1.3205 30290TIP3 OH247443 1.243 7.927 13.502 0.4243 -0.1509 0.0777 30290TIP3 H147444 1.326 7.932 13.455 -0.4939 1.0817 -1.4969 30290TIP3 H247445 1.227 8.016 13.532 -0.6784 -0.2134 -0.2834 30291TIP3 OH247446 3.194 5.775 12.578 0.5612 0.5040 -0.2430 30291TIP3 H147447 3.195 5.683 12.605 -1.3034 -0.2208 -2.3734 30291TIP3 H247448 3.122 5.814 12.628 0.8522 0.6303 0.0836 30292TIP3 OH247449 2.090 7.267 1.311 -0.1779 -0.1798 -0.1954 30292TIP3 H147450 2.162 7.213 1.344 0.6960 -0.1828 -1.9925 30292TIP3 H247451 2.105 7.353 1.351 -0.7035 -0.8285 1.4775 30293TIP3 OH247452 0.284 1.616 3.004 0.0817 0.4790 0.1437 30293TIP3 H147453 0.370 1.597 3.043 -0.1549 2.1449 1.5804 30293TIP3 H247454 0.304 1.674 2.931 0.2448 0.0826 -0.1317 30294TIP3 OH247455 10.952 6.614 12.847 0.5445 -0.1593 -0.2858 30294TIP3 H147456 10.876 6.671 12.858 -0.1581 -1.2712 0.9622 30294TIP3 H247457 10.938 6.571 12.763 0.9688 1.2752 -1.1346 30295TIP3 OH247458 5.126 6.655 1.561 -0.1134 0.2960 -0.2035 30295TIP3 H147459 5.202 6.705 1.593 -1.5787 1.2107 2.1212 30295TIP3 H247460 5.091 6.709 1.490 0.1843 0.9423 0.1306 30296TIP3 OH247461 2.594 3.199 3.706 -0.2039 -0.9930 0.7361 30296TIP3 H147462 2.535 3.130 3.737 0.1486 -1.1449 1.0797 30296TIP3 H247463 2.560 3.223 3.620 0.2153 -2.2617 0.1789 30297TIP3 OH247464 10.962 4.701 3.965 -0.2755 0.6016 -0.2931 30297TIP3 H147465 10.881 4.707 4.015 -1.2948 -1.6699 -1.5330 30297TIP3 H247466 11.028 4.675 4.029 -1.1804 -0.5007 0.2213 30298TIP3 OH247467 2.550 5.632 11.534 -0.0739 0.1324 -0.1000 30298TIP3 H147468 2.460 5.604 11.550 -0.4208 1.0015 -0.4487 30298TIP3 H247469 2.572 5.686 11.610 0.8640 -1.6564 0.9507 30299TIP3 OH247470 6.168 8.411 4.760 0.5951 0.1077 -0.3820 30299TIP3 H147471 6.093 8.406 4.700 1.5118 -1.0948 -1.4976 30299TIP3 H247472 6.170 8.325 4.803 2.1821 -0.4655 -1.4913 30300TIP3 OH247473 3.483 6.666 2.977 0.0242 0.2842 -1.0577 30300TIP3 H147474 3.462 6.751 2.939 -0.6320 -0.7428 -3.1547 30300TIP3 H247475 3.463 6.603 2.908 1.4195 -1.5192 0.0773 30301TIP3 OH247476 6.751 7.004 3.028 0.2575 0.2543 0.6759 30301TIP3 H147477 6.747 6.921 3.075 0.8619 1.2927 2.6358 30301TIP3 H247478 6.840 7.009 2.995 -0.1088 -0.3777 -0.4770 30302TIP3 OH247479 1.308 1.069 12.848 0.1004 -0.2679 -0.1290 30302TIP3 H147480 1.263 1.061 12.764 -0.0121 1.6479 -0.2982 30302TIP3 H247481 1.284 0.990 12.896 -0.2890 -1.1340 -1.6672 30303TIP3 OH247482 6.246 9.181 13.082 -0.4403 -0.3658 0.6267 30303TIP3 H147483 6.203 9.174 12.997 -0.7607 0.9752 0.6553 30303TIP3 H247484 6.262 9.090 13.108 -0.2207 -0.8006 -0.9053 30304TIP3 OH247485 10.074 7.276 3.979 -0.4508 -0.8441 -0.2946 30304TIP3 H147486 10.091 7.184 3.996 0.5449 -0.6943 -0.4282 30304TIP3 H247487 10.052 7.313 4.065 3.0725 -0.4033 0.5600 30305TIP3 OH247488 2.896 3.242 9.465 -0.8146 -0.1948 -0.0954 30305TIP3 H147489 2.810 3.269 9.500 0.3225 1.3246 1.7229 30305TIP3 H247490 2.950 3.321 9.471 1.1571 -1.5007 0.2819 30306TIP3 OH247491 9.694 10.755 9.357 0.3115 0.3341 -0.7647 30306TIP3 H147492 9.668 10.844 9.380 -0.3904 -0.3868 1.4681 30306TIP3 H247493 9.789 10.759 9.349 0.3939 1.0812 0.3580 30307TIP3 OH247494 5.184 8.045 4.308 0.1382 0.1896 0.1936 30307TIP3 H147495 5.250 8.102 4.347 0.7252 -0.8900 0.8102 30307TIP3 H247496 5.107 8.102 4.298 0.7144 1.0954 0.7516 30308TIP3 OH247497 5.268 2.986 12.359 -0.2495 -0.4234 -0.3337 30308TIP3 H147498 5.233 3.049 12.422 -0.6834 -1.3193 0.3560 30308TIP3 H247499 5.190 2.949 12.317 -0.0687 -1.1853 -0.0290 30309TIP3 OH247500 5.303 7.201 2.250 0.4569 -0.0606 0.1866 30309TIP3 H147501 5.270 7.125 2.299 -0.4303 0.9305 1.1729 30309TIP3 H247502 5.242 7.211 2.177 0.0504 0.2208 0.5580 30310TIP3 OH247503 1.782 5.550 0.554 0.5577 -0.4625 0.3172 30310TIP3 H147504 1.717 5.605 0.598 -1.1373 -2.6279 0.6923 30310TIP3 H247505 1.834 5.611 0.503 -2.6034 1.3333 -1.0474 30311TIP3 OH247506 2.256 1.641 13.010 0.2227 0.8119 -0.1374 30311TIP3 H147507 2.332 1.584 13.022 0.6581 1.4939 0.4779 30311TIP3 H247508 2.227 1.625 12.920 0.3462 -0.3488 0.0205 30312TIP3 OH247509 2.556 6.746 1.277 -0.4159 -0.0002 0.2874 30312TIP3 H147510 2.624 6.705 1.330 -0.4282 -1.6236 -0.8772 30312TIP3 H247511 2.601 6.816 1.229 0.2039 -0.3817 0.3105 30313TIP3 OH247512 9.121 10.287 0.649 0.4517 0.6719 0.3159 30313TIP3 H147513 9.186 10.312 0.715 0.5479 0.0354 0.4731 30313TIP3 H247514 9.106 10.367 0.599 -1.9572 2.1039 3.0474 30314TIP3 OH247515 1.676 6.181 1.806 -0.1275 0.4533 0.3569 30314TIP3 H147516 1.582 6.163 1.809 0.1616 -1.1060 1.2848 30314TIP3 H247517 1.715 6.112 1.860 1.6439 0.3264 -0.9882 30315TIP3 OH247518 8.691 6.005 2.113 0.1450 -0.1095 -0.6945 30315TIP3 H147519 8.635 6.083 2.115 2.7799 2.0645 -2.7657 30315TIP3 H247520 8.722 5.995 2.203 0.7824 2.1661 -0.5908 30316TIP3 OH247521 3.181 6.401 2.325 -0.3166 -0.3418 -0.7983 30316TIP3 H147522 3.208 6.312 2.303 -0.0802 -0.7904 1.1414 30316TIP3 H247523 3.088 6.405 2.300 0.0362 -0.6110 -2.2736 30317TIP3 OH247524 6.352 0.612 0.078 -0.0363 0.0740 -0.1486 30317TIP3 H147525 6.304 0.674 0.134 2.2553 1.8931 -0.0494 30317TIP3 H247526 6.290 0.591 0.008 -1.9570 0.0095 1.4779 30318TIP3 OH247527 4.768 7.490 12.485 0.7813 -0.3614 0.1121 30318TIP3 H147528 4.856 7.458 12.464 0.7565 -0.8665 0.7344 30318TIP3 H247529 4.751 7.559 12.421 1.5693 -0.3692 -0.1118 30319TIP3 OH247530 3.706 7.250 1.912 -0.1789 -0.6861 0.7314 30319TIP3 H147531 3.615 7.273 1.893 0.0115 0.0059 0.6224 30319TIP3 H247532 3.719 7.276 2.003 1.1160 3.3668 -0.3912 30320TIP3 OH247533 2.295 9.712 3.073 0.2361 0.2918 0.0264 30320TIP3 H147534 2.366 9.650 3.087 -1.0152 -1.1450 0.1957 30320TIP3 H247535 2.221 9.676 3.122 -0.6868 1.6476 -0.2958 30321TIP3 OH247536 8.345 4.609 0.527 0.2402 0.4573 0.3057 30321TIP3 H147537 8.360 4.540 0.591 -0.6636 -0.4198 -0.3949 30321TIP3 H247538 8.398 4.584 0.451 2.2592 2.1105 1.0822 30322TIP3 OH247539 7.863 7.559 11.133 0.1401 0.3901 0.0520 30322TIP3 H147540 7.896 7.470 11.120 -1.5407 -0.2386 -0.1577 30322TIP3 H247541 7.911 7.612 11.070 0.3881 -0.5581 -0.5774 30323TIP3 OH247542 4.677 8.060 8.818 0.9240 -0.8427 0.1190 30323TIP3 H147543 4.718 8.019 8.743 1.1400 0.0294 -0.2565 30323TIP3 H247544 4.686 8.154 8.802 0.4177 -0.6419 0.9282 30324TIP3 OH247545 2.881 0.806 3.167 -0.1241 -0.9576 -0.6730 30324TIP3 H147546 2.860 0.899 3.162 0.9103 -0.6939 -0.4235 30324TIP3 H247547 2.802 0.765 3.201 0.6188 0.3452 3.0870 30325TIP3 OH247548 10.697 3.013 1.845 -0.1204 0.7121 -0.1768 30325TIP3 H147549 10.688 2.970 1.760 2.6003 -1.9942 0.7031 30325TIP3 H247550 10.611 3.004 1.886 -0.7914 -0.2092 -1.6788 30326TIP3 OH247551 3.778 9.757 8.886 0.3390 -0.7924 0.3599 30326TIP3 H147552 3.740 9.727 8.804 0.9211 -0.1376 -0.1671 30326TIP3 H247553 3.725 9.833 8.911 0.9010 -0.2430 -0.0651 30327TIP3 OH247554 0.965 5.547 1.749 -0.4350 -0.3466 0.6569 30327TIP3 H147555 0.906 5.492 1.697 1.5675 -1.3652 -0.6523 30327TIP3 H247556 1.023 5.587 1.684 0.8142 -0.0019 1.9535 30328TIP3 OH247557 2.455 8.019 12.879 0.3176 0.3442 -0.5257 30328TIP3 H147558 2.434 8.093 12.822 -0.6086 -0.6725 -1.5492 30328TIP3 H247559 2.514 7.965 12.827 2.9150 1.4570 1.0704 30329TIP3 OH247560 8.431 6.027 3.971 0.4864 -0.3535 -0.4122 30329TIP3 H147561 8.498 6.027 4.039 -0.7511 0.2558 0.8717 30329TIP3 H247562 8.386 5.943 3.982 0.7939 -0.6113 -1.0423 30330TIP3 OH247563 6.610 3.810 0.699 -0.6676 -0.0858 0.2213 30330TIP3 H147564 6.644 3.756 0.770 0.9001 -4.1309 -3.1563 30330TIP3 H247565 6.665 3.888 0.698 -0.9241 0.2404 3.4238 30331TIP3 OH247566 9.279 1.686 4.908 -0.1212 0.1997 0.2099 30331TIP3 H147567 9.317 1.772 4.924 -2.8314 1.4041 0.7677 30331TIP3 H247568 9.231 1.666 4.989 -1.1504 -0.9291 -0.6411 30332TIP3 OH247569 0.373 9.037 0.893 -0.4389 0.1381 0.2043 30332TIP3 H147570 0.344 9.006 0.979 -1.3662 -2.3654 -0.9150 30332TIP3 H247571 0.446 8.980 0.870 -0.4585 0.4976 -0.8139 30333TIP3 OH247572 3.248 1.694 2.697 0.0515 0.0376 0.3448 30333TIP3 H147573 3.171 1.705 2.640 -0.0572 1.4304 0.7264 30333TIP3 H247574 3.223 1.623 2.757 -1.0002 0.5773 0.5647 30334TIP3 OH247575 8.618 8.582 9.603 -0.0960 -0.1370 -0.2719 30334TIP3 H147576 8.557 8.655 9.613 0.4188 0.2814 -0.1123 30334TIP3 H247577 8.693 8.620 9.557 0.2179 -0.5434 -0.0996 30335TIP3 OH247578 4.510 3.167 2.960 0.4626 0.5069 -0.8006 30335TIP3 H147579 4.553 3.248 2.988 0.9603 -0.0394 0.0993 30335TIP3 H247580 4.417 3.188 2.958 0.5259 0.9219 0.1018 30336TIP3 OH247581 11.302 4.570 4.385 0.1320 0.0184 0.2256 30336TIP3 H147582 11.354 4.506 4.433 -2.1196 -1.7479 0.4904 30336TIP3 H247583 11.219 4.576 4.433 -1.6617 -0.7146 -2.5116 30337TIP3 OH247584 1.930 3.003 4.724 -0.3791 0.0560 0.5760 30337TIP3 H147585 1.952 2.915 4.693 2.3225 0.0336 2.2039 30337TIP3 H247586 1.929 2.996 4.819 -1.6372 1.5050 0.7062 30338TIP3 OH247587 11.024 0.595 2.370 0.0399 0.2602 -0.8772 30338TIP3 H147588 11.115 0.566 2.377 0.1896 0.9080 0.0699 30338TIP3 H247589 11.027 0.671 2.313 0.2563 0.9037 -0.0290 30339TIP3 OH247590 1.884 4.837 4.319 0.6273 0.7763 -0.7957 30339TIP3 H147591 1.811 4.834 4.256 1.0876 1.4748 -1.3854 30339TIP3 H247592 1.841 4.840 4.404 -0.0375 0.7471 -1.1187 30340TIP3 OH247593 6.530 0.690 1.053 -0.1073 -0.2018 -1.0115 30340TIP3 H147594 6.513 0.685 1.147 1.0729 -1.8210 -0.8519 30340TIP3 H247595 6.506 0.779 1.029 2.1006 1.1303 1.3413 30341TIP3 OH247596 5.998 7.797 1.290 -0.2621 0.6759 0.3066 30341TIP3 H147597 5.942 7.757 1.357 -2.1043 1.6785 -0.5685 30341TIP3 H247598 5.990 7.891 1.305 0.0033 0.8851 -0.7871 30342TIP3 OH247599 5.357 1.687 0.508 -0.0813 -0.8942 0.4443 30342TIP3 H147600 5.351 1.742 0.431 0.4029 -1.1655 0.2076 30342TIP3 H247601 5.270 1.693 0.549 -0.4267 -0.9671 -0.2644 30343TIP3 OH247602 3.938 4.587 3.143 0.6574 -0.0567 -0.8806 30343TIP3 H147603 3.962 4.676 3.170 -0.6154 0.1199 -0.2410 30343TIP3 H247604 3.976 4.530 3.210 0.1103 0.1502 -0.3818 30344TIP3 OH247605 9.633 0.929 0.535 -0.0997 0.0122 0.2976 30344TIP3 H147606 9.717 0.971 0.557 1.1698 -2.0763 -0.2310 30344TIP3 H247607 9.636 0.919 0.440 0.1295 -2.0776 0.4704 30345TIP3 OH247608 0.365 5.298 1.280 -0.1167 0.4725 0.4077 30345TIP3 H147609 0.324 5.308 1.366 -0.2352 -0.1682 0.4279 30345TIP3 H247610 0.429 5.370 1.276 3.3367 -2.1005 3.0137 30346TIP3 OH247611 9.222 6.032 2.510 -0.0606 -0.1867 -0.1528 30346TIP3 H147612 9.165 6.056 2.437 1.2349 -1.6487 -1.7525 30346TIP3 H247613 9.217 6.106 2.570 -2.8944 0.1154 -0.6239 30347TIP3 OH247614 8.053 4.939 4.935 0.3832 0.5337 -0.2470 30347TIP3 H147615 7.977 4.903 4.889 1.4088 0.1001 -1.6869 30347TIP3 H247616 8.128 4.901 4.890 1.5301 -1.3040 2.8712 30348TIP3 OH247617 1.045 9.006 4.205 -0.1344 0.0030 -0.3433 30348TIP3 H147618 1.128 8.959 4.217 -0.6190 -0.7532 0.1107 30348TIP3 H247619 0.978 8.944 4.234 -0.7480 1.2544 1.0319 30349TIP3 OH247620 7.421 0.937 4.318 0.2451 0.3171 0.3337 30349TIP3 H147621 7.503 0.895 4.345 0.8102 0.6686 -0.7543 30349TIP3 H247622 7.446 0.990 4.242 -1.4628 -1.6116 -1.7039 30350TIP3 OH247623 4.082 5.484 3.513 -0.1462 -0.1294 -0.7230 30350TIP3 H147624 4.064 5.563 3.462 0.7031 -0.1869 -1.1305 30350TIP3 H247625 4.098 5.416 3.447 -1.4973 -0.8143 -0.3939 30351TIP3 OH247626 5.110 4.605 3.089 0.2879 -0.4355 0.9180 30351TIP3 H147627 5.024 4.643 3.073 0.8701 1.3885 1.8426 30351TIP3 H247628 5.146 4.591 3.001 -0.8342 -0.9918 0.5238 30352TIP3 OH247629 5.019 3.522 0.036 0.3091 -0.0257 -0.0377 30352TIP3 H147630 4.988 3.440 -0.001 0.9556 -0.5467 0.5496 30352TIP3 H247631 5.039 3.502 0.127 0.4200 0.7960 0.1321 30353TIP3 OH247632 2.139 5.284 0.927 0.0237 0.1037 0.4633 30353TIP3 H147633 2.063 5.267 0.871 -0.2960 -0.2331 0.9954 30353TIP3 H247634 2.194 5.342 0.874 -0.7993 0.7089 0.2426 30354TIP3 OH247635 6.255 9.093 4.173 0.0184 -0.5679 -0.7741 30354TIP3 H147636 6.329 9.085 4.232 -0.0027 4.8809 0.5450 30354TIP3 H247637 6.294 9.104 4.086 0.5898 -0.6286 -0.5236 30355TIP3 OH247638 9.279 7.974 4.140 -0.1577 0.5998 0.2923 30355TIP3 H147639 9.301 8.011 4.225 -0.5555 -1.0534 1.1561 30355TIP3 H247640 9.364 7.960 4.097 0.1208 0.3545 0.9111 30356TIP3 OH247641 4.968 5.225 4.550 -0.0813 0.1022 -0.0012 30356TIP3 H147642 4.963 5.286 4.624 0.7874 0.1345 0.0490 30356TIP3 H247643 5.058 5.192 4.553 0.1717 0.5854 -1.4146 30357TIP3 OH247644 10.745 11.158 2.392 -0.8817 -0.1880 -0.1288 30357TIP3 H147645 10.825 11.107 2.396 -0.1350 1.0038 0.9322 30357TIP3 H247646 10.709 11.154 2.481 -0.9771 0.8405 -0.1033 30358TIP3 OH247647 0.931 4.382 3.470 0.3072 0.4350 -0.1747 30358TIP3 H147648 0.849 4.425 3.444 0.2013 0.7062 0.5834 30358TIP3 H247649 0.905 4.320 3.538 0.4581 -0.8872 -1.2879 30359TIP3 OH247650 8.400 5.203 2.099 0.6900 0.0663 -0.7131 30359TIP3 H147651 8.431 5.127 2.148 1.9569 0.5528 -0.7445 30359TIP3 H247652 8.339 5.246 2.159 1.6411 0.2276 0.1674 30360TIP3 OH247653 7.085 1.723 4.587 0.7905 0.3640 0.2587 30360TIP3 H147654 6.991 1.735 4.577 0.8897 0.6480 -0.4484 30360TIP3 H247655 7.110 1.783 4.657 0.8181 2.1981 -1.2532 30361TIP3 OH247656 8.598 10.364 4.031 0.0595 0.0885 -0.1087 30361TIP3 H147657 8.686 10.380 4.066 0.4010 2.8606 -1.8653 30361TIP3 H247658 8.539 10.396 4.099 0.4784 -0.0981 0.3511 30362TIP3 OH247659 8.933 8.649 2.375 0.1790 -0.2187 0.1173 30362TIP3 H147660 8.992 8.628 2.303 0.5699 0.8117 0.1237 30362TIP3 H247661 8.883 8.569 2.389 -0.6518 -0.1045 -1.9944 30363TIP3 OH247662 4.131 8.011 1.335 -0.2587 -0.1039 -0.2874 30363TIP3 H147663 4.160 8.094 1.298 1.3770 -0.3403 0.3814 30363TIP3 H247664 4.054 8.034 1.388 -0.5014 0.7824 -1.0010 30364TIP3 OH247665 4.441 8.098 4.583 0.1773 0.4033 0.6051 30364TIP3 H147666 4.489 8.179 4.602 -0.3973 0.4516 1.9654 30364TIP3 H247667 4.397 8.076 4.665 0.1496 -1.1842 0.2085 30365TIP3 OH247668 11.340 10.928 1.601 -0.1260 -0.6134 0.1174 30365TIP3 H147669 11.356 10.936 1.695 -1.1529 1.4541 0.1699 30365TIP3 H247670 11.404 10.987 1.561 -0.6573 -0.3740 -0.3863 30366TIP3 OH247671 0.787 9.352 12.173 -0.7415 -0.8992 -0.1342 30366TIP3 H147672 0.814 9.361 12.082 0.1736 -0.7304 0.1378 30366TIP3 H247673 0.698 9.386 12.176 -0.6334 -0.5453 -0.8854 30367TIP3 OH247674 5.216 2.990 2.900 -0.9730 0.2737 0.6026 30367TIP3 H147675 5.169 2.917 2.939 0.7337 -0.7900 0.7500 30367TIP3 H247676 5.265 3.029 2.972 0.9047 -0.6875 -0.0900 30368TIP3 OH247677 8.537 9.159 2.588 -0.5474 0.8532 0.0692 30368TIP3 H147678 8.600 9.130 2.653 0.5022 2.6107 -0.1038 30368TIP3 H247679 8.454 9.166 2.636 -0.3987 -0.4791 0.5364 30369TIP3 OH247680 9.016 4.022 4.266 -0.2345 0.4012 -0.0248 30369TIP3 H147681 8.948 4.062 4.211 -0.2097 -0.0606 -0.4009 30369TIP3 H247682 8.984 3.933 4.283 0.6067 -0.0762 -0.8231 30370TIP3 OH247683 0.727 6.238 2.702 0.1890 -0.0514 -0.6678 30370TIP3 H147684 0.705 6.297 2.630 1.2008 0.5706 -0.4966 30370TIP3 H247685 0.744 6.297 2.776 -0.2375 -0.6463 -0.0868 30371TIP3 OH247686 0.479 1.860 4.200 0.0840 0.0479 -0.0589 30371TIP3 H147687 0.477 1.936 4.258 2.9533 -0.0294 0.2934 30371TIP3 H247688 0.505 1.787 4.257 0.5886 -0.5311 -1.0042 30372TIP3 OH247689 9.693 5.074 0.572 -0.5672 0.3966 -0.4930 30372TIP3 H147690 9.667 5.152 0.522 2.3380 1.9712 0.2616 30372TIP3 H247691 9.701 5.005 0.506 1.0556 1.8608 -1.9180 30373TIP3 OH247692 5.225 10.562 2.589 -0.2681 -0.2442 -1.1211 30373TIP3 H147693 5.232 10.651 2.557 -0.0706 0.2863 0.3155 30373TIP3 H247694 5.309 10.522 2.567 0.5906 0.6795 0.3328 30374TIP3 OH247695 4.931 6.770 3.644 0.1676 0.2155 0.0393 30374TIP3 H147696 4.976 6.689 3.619 -0.6561 -0.4822 0.7299 30374TIP3 H247697 4.921 6.819 3.563 0.1099 -0.6778 -0.4991 30375TIP3 OH247698 10.908 10.358 4.083 0.2324 0.1468 0.2621 30375TIP3 H147699 10.941 10.441 4.050 2.8696 -0.9480 -0.0992 30375TIP3 H247700 10.927 10.359 4.177 1.6120 -0.5778 0.0154 30376TIP3 OH247701 2.431 11.363 0.320 -0.0761 0.5342 -0.1090 30376TIP3 H147702 2.467 11.274 0.313 -1.7934 -0.1777 -0.5910 30376TIP3 H247703 2.464 11.396 0.403 0.4900 -0.6113 0.1463 30377TIP3 OH247704 10.186 4.276 2.421 -0.1328 -0.2947 0.4562 30377TIP3 H147705 10.267 4.318 2.447 -0.5473 -0.1964 1.6411 30377TIP3 H247706 10.207 4.232 2.338 0.2405 2.3928 -0.9632 30378TIP3 OH247707 9.213 5.156 3.812 0.2827 -0.7744 0.2929 30378TIP3 H147708 9.241 5.102 3.738 -0.2503 1.1742 -1.4370 30378TIP3 H247709 9.119 5.143 3.818 0.0007 0.5402 -0.7171 30379TIP3 OH247710 6.497 2.415 2.611 0.4288 -0.0688 -0.0632 30379TIP3 H147711 6.549 2.343 2.574 0.6953 -0.5796 1.2570 30379TIP3 H247712 6.490 2.394 2.704 2.4337 2.7308 0.8556 30380TIP3 OH247713 8.973 9.659 9.063 0.5275 -0.2533 -0.4933 30380TIP3 H147714 9.045 9.652 9.125 -0.3208 3.4119 1.1420 30380TIP3 H247715 9.014 9.689 8.982 0.8988 3.3325 0.8474 30381TIP3 OH247716 7.552 6.787 1.362 0.8476 0.0954 -0.0538 30381TIP3 H147717 7.600 6.708 1.385 -0.5516 -1.2500 -1.5160 30381TIP3 H247718 7.552 6.788 1.267 -2.2470 -0.1888 -0.1577 30382TIP3 OH247719 8.761 3.336 4.483 0.2461 -0.3223 -0.2047 30382TIP3 H147720 8.852 3.314 4.463 0.2090 0.8651 -1.9431 30382TIP3 H247721 8.763 3.430 4.501 -0.5535 -0.3951 0.2910 30383TIP3 OH247722 0.094 4.202 4.214 -0.7582 0.1505 -0.1457 30383TIP3 H147723 0.170 4.237 4.167 -1.6180 -0.0055 -1.7011 30383TIP3 H247724 0.082 4.262 4.288 0.0760 0.9483 -0.6387 30384TIP3 OH247725 3.253 2.336 12.858 -0.6108 0.2284 0.2398 30384TIP3 H147726 3.341 2.370 12.877 -0.6664 1.4629 -1.5190 30384TIP3 H247727 3.219 2.394 12.790 -2.0192 -1.4247 -0.5349 30385TIP3 OH247728 3.027 2.930 10.572 0.3992 -0.8913 -0.3397 30385TIP3 H147729 3.047 2.897 10.660 -0.2328 -1.5409 -0.4326 30385TIP3 H247730 3.002 3.021 10.586 0.8434 -0.8293 0.0876 30386TIP3 OH247731 3.891 3.350 1.256 -0.0881 -0.1274 -0.0810 30386TIP3 H147732 3.875 3.377 1.346 0.5981 -0.4596 0.1460 30386TIP3 H247733 3.804 3.331 1.221 -0.3546 -0.0519 0.5264 30387TIP3 OH247734 2.513 7.662 13.583 -0.1506 -0.6026 -0.8138 30387TIP3 H147735 2.478 7.633 13.667 -0.4713 -0.2238 -0.8109 30387TIP3 H247736 2.519 7.757 13.593 0.6617 -0.6411 -0.8979 30388TIP3 OH247737 4.018 3.626 1.231 0.2835 0.2678 -0.0455 30388TIP3 H147738 4.027 3.537 1.266 0.3513 0.0967 -0.4843 30388TIP3 H247739 3.941 3.662 1.276 -1.6737 -1.1124 -2.0613 30389TIP3 OH247740 7.409 4.859 9.267 0.2318 -0.0774 0.4957 30389TIP3 H147741 7.458 4.899 9.339 2.9694 -0.7175 -0.8607 30389TIP3 H247742 7.448 4.897 9.188 1.7750 -3.9081 -0.8249 30390TIP3 OH247743 4.391 8.222 3.478 -0.2082 -0.2476 0.3095 30390TIP3 H147744 4.391 8.138 3.430 -1.9164 0.0257 -0.2347 30390TIP3 H247745 4.404 8.197 3.569 1.5214 -0.9033 -0.0664 30391TIP3 OH247746 3.532 3.967 0.511 0.2718 0.1115 -0.1862 30391TIP3 H147747 3.533 4.011 0.596 -1.1130 -1.7601 0.8457 30391TIP3 H247748 3.551 3.876 0.530 0.0934 -0.3332 -1.9367 30392TIP3 OH247749 5.047 3.342 11.507 0.0582 -0.2411 -0.4651 30392TIP3 H147750 4.990 3.288 11.453 -1.5585 1.5120 -0.6324 30392TIP3 H247751 4.992 3.416 11.533 1.5885 0.3545 1.3433 30393TIP3 OH247752 5.065 9.091 3.474 0.0143 -0.5417 0.4596 30393TIP3 H147753 5.030 9.056 3.556 -1.5603 0.6229 0.3342 30393TIP3 H247754 4.989 9.128 3.429 0.9021 -0.8801 -1.3967 30394TIP3 OH247755 11.525 7.064 1.110 0.1936 0.0284 -0.3481 30394TIP3 H147756 11.485 7.110 1.184 1.6056 1.0320 -0.1529 30394TIP3 H247757 11.590 7.006 1.151 -1.2508 -1.8970 -0.6193 30395TIP3 OH247758 10.396 7.703 12.279 -0.3228 -0.1069 -0.1217 30395TIP3 H147759 10.481 7.659 12.280 0.9824 2.2687 0.2866 30395TIP3 H247760 10.340 7.645 12.227 1.1413 -2.3881 0.6791 30396TIP3 OH247761 0.841 3.106 10.399 0.3267 0.1737 0.0367 30396TIP3 H147762 0.929 3.139 10.385 0.5295 -0.6542 -0.7661 30396TIP3 H247763 0.797 3.119 10.315 -0.1358 0.0708 0.2602 30397TIP3 OH247764 4.815 3.180 12.810 -0.2896 0.5584 0.3764 30397TIP3 H147765 4.783 3.191 12.900 -0.7871 -0.7173 0.3821 30397TIP3 H247766 4.741 3.204 12.755 -0.6233 -0.4460 0.3582 30398TIP3 OH247767 4.813 1.520 0.968 -0.5544 0.0829 -0.3682 30398TIP3 H147768 4.799 1.558 1.055 -0.2451 -0.6965 0.0305 30398TIP3 H247769 4.724 1.501 0.936 -0.6600 0.1933 -0.1411 30399TIP3 OH247770 7.520 10.205 9.196 -0.0390 0.2802 -0.9539 30399TIP3 H147771 7.542 10.123 9.152 -1.5299 -1.1397 0.7832 30399TIP3 H247772 7.430 10.225 9.168 -0.6806 -0.1733 0.6529 30400TIP3 OH247773 3.325 0.349 12.794 0.1224 -0.1270 0.1520 30400TIP3 H147774 3.341 0.366 12.887 1.7321 1.3696 -0.3344 30400TIP3 H247775 3.266 0.420 12.767 1.3882 0.7638 -0.3974 30401TIP3 OH247776 7.235 4.221 4.254 0.2674 -0.1201 -0.3391 30401TIP3 H147777 7.142 4.241 4.264 0.4709 1.3032 -1.1301 30401TIP3 H247778 7.267 4.211 4.343 -0.4351 0.4259 -0.0170 30402TIP3 OH247779 5.479 6.790 0.647 0.3357 -0.2613 0.2445 30402TIP3 H147780 5.405 6.806 0.587 -0.4732 2.9014 1.8573 30402TIP3 H247781 5.442 6.734 0.715 0.4629 -1.5422 -0.7051 30403TIP3 OH247782 6.115 10.711 8.933 0.5694 0.3806 -0.6378 30403TIP3 H147783 6.138 10.799 8.904 0.3423 0.8203 0.4655 30403TIP3 H247784 6.034 10.723 8.983 -0.3702 -0.6887 -1.8161 30404TIP3 OH247785 8.699 10.049 2.751 0.4529 0.0426 0.1528 30404TIP3 H147786 8.748 10.060 2.833 2.5366 -2.5971 -0.5822 30404TIP3 H247787 8.677 10.138 2.724 0.9391 1.0689 2.8260 30405TIP3 OH247788 6.584 5.548 9.521 -0.5957 -0.0428 -0.2165 30405TIP3 H147789 6.578 5.455 9.542 1.0701 0.4075 2.8674 30405TIP3 H247790 6.664 5.555 9.469 -0.6788 -0.3300 -0.3864 30406TIP3 OH247791 3.514 7.694 11.575 -0.5832 -0.4663 -0.5752 30406TIP3 H147792 3.443 7.707 11.513 -1.8165 1.9492 1.1987 30406TIP3 H247793 3.567 7.774 11.568 -0.2765 -0.5165 0.8516 30407TIP3 OH247794 1.276 7.379 0.959 0.6022 0.1454 0.0557 30407TIP3 H147795 1.300 7.468 0.985 1.1541 0.3041 -0.9637 30407TIP3 H247796 1.323 7.364 0.877 -2.4845 0.3175 -1.8985 30408TIP3 OH247797 8.641 0.172 11.668 0.1256 0.0546 -0.1242 30408TIP3 H147798 8.616 0.080 11.667 0.8546 -0.1560 0.0565 30408TIP3 H247799 8.670 0.188 11.757 1.9751 -0.1100 -0.6578 30409TIP3 OH247800 1.764 6.828 13.575 -0.5483 -0.1760 0.3822 30409TIP3 H147801 1.730 6.911 13.610 1.0963 0.5475 0.3256 30409TIP3 H247802 1.854 6.847 13.551 -1.2329 -0.9175 -3.3168 30410TIP3 OH247803 6.645 7.405 2.033 -0.0589 -0.4298 -0.8635 30410TIP3 H147804 6.571 7.406 1.972 -0.7310 -0.5552 -0.0726 30410TIP3 H247805 6.604 7.405 2.120 0.8428 -2.0674 -0.4046 30411TIP3 OH247806 2.485 1.101 12.892 -0.4504 -0.6875 -0.0479 30411TIP3 H147807 2.510 1.182 12.849 -2.6534 -0.1945 -0.5219 30411TIP3 H247808 2.399 1.079 12.855 -0.7903 -2.1899 1.4719 30412TIP3 OH247809 10.661 10.444 2.650 0.2709 0.2014 0.6478 30412TIP3 H147810 10.687 10.495 2.727 -0.5330 0.5890 0.6722 30412TIP3 H247811 10.707 10.486 2.577 -1.4973 1.9124 0.4522 30413TIP3 OH247812 4.844 9.754 13.536 -0.1748 0.2048 0.4091 30413TIP3 H147813 4.786 9.733 13.463 1.4362 0.5104 -1.0263 30413TIP3 H247814 4.809 9.836 13.572 -0.5590 0.4481 -0.4908 30414TIP3 OH247815 0.131 1.171 3.000 -0.3038 -0.0705 -0.1935 30414TIP3 H147816 0.090 1.228 3.065 -1.2435 -0.7889 -0.1400 30414TIP3 H247817 0.216 1.212 2.983 -0.3735 0.5634 0.8886 30415TIP3 OH247818 3.075 5.747 3.422 0.3416 -0.1495 -0.0302 30415TIP3 H147819 3.049 5.827 3.468 0.3002 -1.3441 2.1740 30415TIP3 H247820 2.997 5.692 3.426 0.2050 -0.1621 -1.9705 30416TIP3 OH247821 6.290 2.059 2.810 -0.2601 -0.0623 -0.1415 30416TIP3 H147822 6.366 2.040 2.754 -1.3018 -0.4389 -1.4831 30416TIP3 H247823 6.228 2.103 2.752 -1.1673 0.0167 0.8688 30417TIP3 OH247824 7.604 3.444 3.942 0.2701 -0.6695 0.3180 30417TIP3 H147825 7.609 3.393 3.861 1.2923 -0.1063 0.0099 30417TIP3 H247826 7.541 3.397 3.996 -0.2285 -1.2021 -0.6976 30418TIP3 OH247827 4.661 4.746 0.900 -0.1230 -0.0915 0.5699 30418TIP3 H147828 4.599 4.806 0.941 -1.3913 -1.3096 0.4851 30418TIP3 H247829 4.728 4.732 0.967 0.8099 2.2170 0.2229 30419TIP3 OH247830 4.903 8.288 0.901 -0.5478 0.0127 0.4689 30419TIP3 H147831 4.887 8.369 0.854 -0.5312 -0.6034 -0.6328 30419TIP3 H247832 4.848 8.295 0.979 0.3792 1.5888 1.0199 30420TIP3 OH247833 9.158 5.006 4.221 -0.4978 -0.1990 0.1025 30420TIP3 H147834 9.170 4.971 4.132 -4.8161 -2.2189 0.0246 30420TIP3 H247835 9.166 4.929 4.278 0.2713 0.7251 1.2892 30421TIP3 OH247836 1.541 8.157 0.701 0.0826 0.1311 0.0023 30421TIP3 H147837 1.618 8.150 0.758 -0.9177 -0.3344 1.3638 30421TIP3 H247838 1.562 8.228 0.641 1.5253 0.0846 0.4073 30422TIP3 OH247839 11.520 7.031 8.792 0.1186 -0.1381 0.5610 30422TIP3 H147840 11.559 6.969 8.730 -0.8130 -1.4565 1.2335 30422TIP3 H247841 11.596 7.075 8.832 0.8025 -0.6843 -0.0948 30423TIP3 OH247842 6.192 9.916 2.644 0.2415 0.2317 -0.6272 30423TIP3 H147843 6.204 9.878 2.557 -0.0100 -0.6441 -0.2932 30423TIP3 H247844 6.165 10.006 2.627 0.8668 0.2788 -1.4467 30424TIP3 OH247845 3.479 8.096 4.055 -0.4113 -0.2786 -1.0843 30424TIP3 H147846 3.446 8.008 4.076 -2.2229 0.6175 0.0141 30424TIP3 H247847 3.428 8.123 3.979 0.8668 -0.5397 -2.0720 30425TIP3 OH247848 6.252 1.509 4.586 -1.2105 0.1114 0.3358 30425TIP3 H147849 6.237 1.473 4.673 1.0459 0.2002 0.8136 30425TIP3 H247850 6.232 1.602 4.594 -2.4467 -0.1370 0.3344 30426TIP3 OH247851 1.835 2.358 4.321 -0.2457 0.9304 0.2738 30426TIP3 H147852 1.914 2.410 4.337 0.1641 1.6776 -3.2103 30426TIP3 H247853 1.867 2.276 4.285 -0.9621 1.5537 -1.9495 30427TIP3 OH247854 11.267 1.945 1.471 -0.3615 0.4006 -0.2169 30427TIP3 H147855 11.265 1.903 1.557 0.2506 2.2681 0.7797 30427TIP3 H247856 11.351 1.919 1.433 -1.2044 -1.5381 -0.9173 30428TIP3 OH247857 10.537 3.971 2.592 -0.6519 -0.4590 -0.7670 30428TIP3 H147858 10.495 3.897 2.635 -0.8319 0.2708 0.3510 30428TIP3 H247859 10.509 3.965 2.501 -0.5145 -1.8626 -0.7433 30429TIP3 OH247860 1.547 9.061 11.199 -0.3662 0.7794 0.0612 30429TIP3 H147861 1.601 9.110 11.137 1.3851 -0.5363 0.4743 30429TIP3 H247862 1.607 8.998 11.238 -2.4643 -1.5767 -0.3014 30430TIP3 OH247863 6.981 7.734 3.621 -0.1633 0.1056 0.2759 30430TIP3 H147864 6.902 7.753 3.570 -0.3065 -0.5528 0.2484 30430TIP3 H247865 7.014 7.651 3.585 1.3976 1.1150 -0.7535 30431TIP3 OH247866 4.627 8.208 2.566 -0.4803 -0.3916 0.1100 30431TIP3 H147867 4.708 8.183 2.522 -1.7209 -0.8058 -2.0423 30431TIP3 H247868 4.623 8.150 2.643 1.5786 0.1434 0.6727 30432TIP3 OH247869 9.437 3.562 1.041 0.2507 -0.2611 -0.8912 30432TIP3 H147870 9.394 3.527 0.963 -0.4451 -0.4772 -0.4294 30432TIP3 H247871 9.407 3.505 1.112 -2.1897 2.0806 0.1658 30433TIP3 OH247872 7.940 6.100 13.186 -0.5939 -0.4907 0.5121 30433TIP3 H147873 8.022 6.139 13.217 -1.2179 0.2281 1.2712 30433TIP3 H247874 7.953 6.006 13.199 0.1854 -0.4051 0.4313 30434TIP3 OH247875 6.467 5.113 0.987 0.6416 0.3585 -0.2801 30434TIP3 H147876 6.412 5.167 0.929 1.6256 0.2868 -1.3163 30434TIP3 H247877 6.435 5.024 0.972 0.0392 0.4721 0.2755 30435TIP3 OH247878 4.255 9.499 2.441 -0.5585 -0.1523 0.9022 30435TIP3 H147879 4.230 9.408 2.449 -0.5265 -0.2967 -0.4809 30435TIP3 H247880 4.175 9.549 2.458 -1.1037 -0.5144 -0.5272 30436TIP3 OH247881 2.456 6.082 11.211 0.1692 0.6246 0.2530 30436TIP3 H147882 2.542 6.051 11.183 0.0692 0.5107 0.0645 30436TIP3 H247883 2.432 6.024 11.284 -0.2609 -0.1229 -0.4595 30437TIP3 OH247884 1.589 8.020 3.948 0.2795 0.2007 -0.4428 30437TIP3 H147885 1.518 8.021 3.884 0.1815 -1.3873 -0.4122 30437TIP3 H247886 1.558 8.075 4.020 0.2402 1.7153 -1.5836 30438TIP3 OH247887 5.361 5.209 2.439 0.4926 -0.1433 -0.2112 30438TIP3 H147888 5.318 5.227 2.355 -0.2764 -2.0593 -0.2755 30438TIP3 H247889 5.291 5.175 2.495 1.1667 0.3412 0.9499 30439TIP3 OH247890 3.343 1.319 12.567 0.2871 -0.0005 -0.2272 30439TIP3 H147891 3.401 1.291 12.497 0.5858 -2.3029 0.8500 30439TIP3 H247892 3.396 1.316 12.646 -0.7772 -0.2825 0.5076 30440TIP3 OH247893 9.407 5.440 3.256 -0.0837 -0.5210 0.1488 30440TIP3 H147894 9.421 5.522 3.209 0.0810 -0.5932 0.0731 30440TIP3 H247895 9.357 5.386 3.195 0.5118 -0.7795 -0.1151 30441TIP3 OH247896 1.966 6.183 12.061 0.0689 -0.3011 0.1985 30441TIP3 H147897 1.998 6.228 12.139 0.1459 1.2503 -0.6900 30441TIP3 H247898 1.879 6.220 12.045 -0.6426 -1.7955 0.4606 30442TIP3 OH247899 10.974 8.983 3.513 -0.2340 0.3719 0.2116 30442TIP3 H147900 10.928 8.919 3.567 -0.0652 -0.5852 -0.7344 30442TIP3 H247901 11.067 8.968 3.531 -0.1777 0.0703 -0.2809 30443TIP3 OH247902 5.536 3.139 13.418 0.3512 0.5848 -0.0211 30443TIP3 H147903 5.457 3.123 13.469 -0.3942 -0.2284 -1.3905 30443TIP3 H247904 5.607 3.104 13.472 -0.5254 -1.2309 0.0133 30444TIP3 OH247905 2.411 2.076 0.168 -0.1200 0.1824 0.0054 30444TIP3 H147906 2.318 2.084 0.189 0.2377 1.7200 1.1711 30444TIP3 H247907 2.456 2.119 0.240 1.6074 -1.7578 0.1999 30445TIP3 OH247908 5.509 6.301 2.422 -0.1573 -0.3751 -0.2865 30445TIP3 H147909 5.578 6.306 2.355 0.3622 -0.5818 0.2204 30445TIP3 H247910 5.481 6.392 2.434 1.1693 -0.0660 0.6564 30446TIP3 OH247911 3.197 8.621 3.954 -0.2596 0.2451 0.2688 30446TIP3 H147912 3.149 8.660 4.027 -0.7996 -2.4005 1.4321 30446TIP3 H247913 3.190 8.526 3.968 0.8931 -0.3330 -2.4208 30447TIP3 OH247914 7.044 1.591 5.183 0.2760 0.4451 0.3999 30447TIP3 H147915 7.046 1.655 5.112 -2.0190 0.7588 0.5421 30447TIP3 H247916 6.973 1.531 5.160 0.2336 -0.1187 1.8625 30448TIP3 OH247917 4.979 5.401 0.085 -0.3724 0.3450 -0.0706 30448TIP3 H147918 4.891 5.364 0.095 -1.0516 1.8276 -0.1676 30448TIP3 H247919 5.006 5.420 0.175 1.1543 -2.8054 0.2559 30449TIP3 OH247920 6.518 9.193 1.128 -0.4255 0.8187 0.3267 30449TIP3 H147921 6.550 9.111 1.090 -1.1795 0.7281 -0.1173 30449TIP3 H247922 6.593 9.253 1.120 -0.7797 1.0363 -2.0235 30450TIP3 OH247923 6.335 8.249 3.034 0.4579 0.0096 -0.2214 30450TIP3 H147924 6.266 8.279 2.975 -0.6726 -1.9751 0.0315 30450TIP3 H247925 6.378 8.178 2.988 0.6409 -0.4838 0.6855 30451TIP3 OH247926 5.121 7.985 13.317 -0.1857 0.1216 -0.9384 30451TIP3 H147927 5.211 7.999 13.288 0.4482 -0.3625 0.6996 30451TIP3 H247928 5.091 7.909 13.267 1.4224 -1.6975 0.7234 30452TIP3 OH247929 11.333 1.530 3.348 -0.0939 -0.8723 -0.0326 30452TIP3 H147930 11.268 1.460 3.356 1.1375 -2.0241 0.2409 30452TIP3 H247931 11.370 1.539 3.436 -0.5740 0.4803 0.0487 30453TIP3 OH247932 3.973 9.401 10.615 0.2454 -0.0271 0.0724 30453TIP3 H147933 4.059 9.389 10.655 -0.9155 -1.1337 2.4091 30453TIP3 H247934 3.910 9.383 10.685 -1.9962 -2.4966 -2.3068 30454TIP3 OH247935 4.485 3.392 1.345 0.0192 -0.6322 -0.0454 30454TIP3 H147936 4.459 3.468 1.292 0.4010 -1.8991 -2.1977 30454TIP3 H247937 4.466 3.417 1.435 -0.7675 1.6315 -0.7754 30455TIP3 OH247938 7.870 10.316 12.646 0.3351 -0.0155 0.1657 30455TIP3 H147939 7.876 10.365 12.728 -0.9879 -1.4816 1.2222 30455TIP3 H247940 7.793 10.352 12.602 0.4396 0.0801 0.0605 30456TIP3 OH247941 10.044 9.133 1.148 -0.6287 -0.1205 -0.3752 30456TIP3 H147942 10.042 9.160 1.240 -0.0542 -3.2905 0.6961 30456TIP3 H247943 9.953 9.114 1.126 -0.6442 -0.4264 -0.0641 30457TIP3 OH247944 9.272 2.335 9.724 -0.3149 0.0993 -0.3647 30457TIP3 H147945 9.202 2.315 9.786 -0.4801 0.4584 -0.4303 30457TIP3 H247946 9.322 2.254 9.716 0.5675 0.4360 1.3273 30458TIP3 OH247947 2.304 7.718 1.504 0.5761 0.2562 -0.5254 30458TIP3 H147948 2.246 7.791 1.525 0.6444 0.7673 -1.9346 30458TIP3 H247949 2.391 7.758 1.500 0.7042 -0.0321 -0.6242 30459TIP3 OH247950 3.309 6.782 3.169 -0.0197 -0.2837 0.3680 30459TIP3 H147951 3.379 6.848 3.171 -0.2864 0.1283 -1.4973 30459TIP3 H247952 3.349 6.706 3.128 0.1684 -1.1768 2.1465 30460TIP3 OH247953 3.949 11.069 3.287 1.1630 -0.4491 -0.0927 30460TIP3 H147954 4.011 11.015 3.238 0.4144 -0.1782 -1.3880 30460TIP3 H247955 4.001 11.106 3.359 2.1558 -1.3102 -0.3436 30461TIP3 OH247956 0.487 10.556 13.653 -0.0549 0.0582 -0.5284 30461TIP3 H147957 0.537 10.631 13.622 -1.8129 1.8223 0.6302 30461TIP3 H247958 0.415 10.547 13.591 1.5982 -2.5535 -2.2735 30462TIP3 OH247959 0.529 6.594 2.427 0.0092 -0.6030 -0.4855 30462TIP3 H147960 0.599 6.655 2.450 -0.5354 -0.0917 -0.1427 30462TIP3 H247961 0.458 6.650 2.396 0.3624 -1.2182 -2.5307 30463TIP3 OH247962 1.643 2.741 13.090 0.3703 -0.4727 0.2742 30463TIP3 H147963 1.629 2.794 13.168 -2.0474 -1.0681 0.3407 30463TIP3 H247964 1.729 2.701 13.103 1.9258 2.6877 0.5794 30464TIP3 OH247965 2.173 9.136 3.311 -0.3892 0.3109 -0.0912 30464TIP3 H147966 2.127 9.219 3.321 -0.8830 0.3321 -2.1173 30464TIP3 H247967 2.245 9.156 3.251 -1.4982 -1.0291 -1.9513 30465TIP3 OH247968 10.814 7.235 4.701 -0.0747 0.2980 0.1047 30465TIP3 H147969 10.806 7.262 4.792 0.3612 -0.0824 0.2599 30465TIP3 H247970 10.896 7.276 4.671 -0.8417 1.4494 -0.4866 30466TIP3 OH247971 0.629 3.606 8.373 0.2070 -0.0661 -0.3234 30466TIP3 H147972 0.625 3.700 8.389 3.0160 -0.1526 1.8913 30466TIP3 H247973 0.722 3.588 8.361 -0.0121 -2.7282 1.0603 30467TIP3 OH247974 0.224 6.589 0.896 -0.6121 -0.1941 0.0212 30467TIP3 H147975 0.232 6.575 0.802 -2.0043 0.8789 -0.2864 30467TIP3 H247976 0.276 6.518 0.935 -0.2454 -0.8261 -1.5296 30468TIP3 OH247977 0.692 11.164 4.558 0.0236 -0.0848 -1.1380 30468TIP3 H147978 0.713 11.206 4.641 -1.4681 0.1836 -0.8715 30468TIP3 H247979 0.615 11.110 4.577 -0.2753 -0.1022 -2.3208 30469TIP3 OH247980 0.041 2.421 1.153 0.5658 0.9691 0.6085 30469TIP3 H147981 -0.012 2.352 1.195 0.5786 0.4807 -0.1620 30469TIP3 H247982 0.055 2.485 1.223 1.0184 -0.0658 1.5053 30470TIP3 OH247983 10.663 3.671 0.895 0.5154 0.7442 -0.0551 30470TIP3 H147984 10.622 3.590 0.927 0.5740 0.9508 0.5447 30470TIP3 H247985 10.654 3.732 0.967 0.0072 1.4390 -0.6940 30471TIP3 OH247986 10.718 0.754 4.116 0.6399 0.1302 0.4632 30471TIP3 H147987 10.710 0.803 4.034 1.0842 -0.1147 0.2699 30471TIP3 H247988 10.628 0.738 4.144 0.3848 -2.1504 -1.3838 30472TIP3 OH247989 9.652 9.487 1.990 0.1905 -0.3333 0.4127 30472TIP3 H147990 9.744 9.460 1.997 0.3924 0.5656 1.5264 30472TIP3 H247991 9.605 9.424 2.045 0.2692 -0.2100 0.6221 30473TIP3 OH247992 3.549 5.235 3.664 -0.7273 0.6011 0.3351 30473TIP3 H147993 3.580 5.180 3.592 -1.3201 -0.0427 0.5518 30473TIP3 H247994 3.612 5.307 3.669 -0.4298 0.4147 -0.5334 30474TIP3 OH247995 4.785 3.204 4.142 -0.3210 0.2573 -0.3174 30474TIP3 H147996 4.817 3.211 4.232 -1.3624 -0.8834 0.1786 30474TIP3 H247997 4.753 3.292 4.121 0.4983 0.6859 0.1865 30475TIP3 OH247998 7.148 8.746 2.009 0.0531 0.5815 0.1586 30475TIP3 H147999 7.197 8.664 2.014 -0.4054 0.2410 -0.5821 30475TIP3 H248000 7.122 8.752 1.917 -1.4856 0.6200 0.5651 30476TIP3 OH248001 9.642 5.501 3.804 -0.6233 0.1647 -0.0907 30476TIP3 H148002 9.578 5.566 3.833 -0.5440 -0.0562 0.6007 30476TIP3 H248003 9.594 5.445 3.743 -1.3081 -0.4289 0.9578 30477TIP3 OH248004 0.670 10.978 0.227 -0.4630 -0.0494 0.4431 30477TIP3 H148005 0.614 10.946 0.298 -1.4406 1.8606 0.5844 30477TIP3 H248006 0.635 11.064 0.205 0.3834 -0.2048 -1.7633 30478TIP3 OH248007 5.101 6.896 2.210 0.3033 0.0429 -0.8342 30478TIP3 H148008 5.024 6.862 2.256 0.3621 1.1055 0.0923 30478TIP3 H248009 5.139 6.820 2.166 0.6869 -1.1881 1.5043 30479TIP3 OH248010 6.544 7.027 2.187 0.1141 0.2999 -0.4163 30479TIP3 H148011 6.453 7.013 2.162 -0.1495 -0.2552 0.7948 30479TIP3 H248012 6.555 7.123 2.188 -0.0998 0.3545 -1.7209 30480TIP3 OH248013 7.119 9.425 0.877 -0.6359 -0.2056 -0.1138 30480TIP3 H148014 7.112 9.505 0.824 0.0226 -0.9697 -1.4159 30480TIP3 H248015 7.060 9.440 0.951 -0.1937 1.6672 -0.0692 30481TIP3 OH248016 7.140 8.942 0.593 0.2382 -0.0046 0.6213 30481TIP3 H148017 7.170 8.973 0.507 -0.9980 1.9428 0.8181 30481TIP3 H248018 7.055 8.985 0.605 -0.2188 -1.2933 2.2551 30482TIP3 OH248019 6.226 5.456 2.062 0.7098 0.6417 -0.5506 30482TIP3 H148020 6.206 5.447 1.969 1.3270 0.8674 -0.7102 30482TIP3 H248021 6.317 5.428 2.070 0.4571 -0.0319 0.1016 30483TIP3 OH248022 6.872 2.169 1.612 -0.2731 0.1890 0.4167 30483TIP3 H148023 6.963 2.139 1.608 -0.2198 0.4422 -0.9477 30483TIP3 H248024 6.821 2.090 1.628 0.1252 -0.1160 0.2137 30484TIP3 OH248025 7.863 0.328 5.115 0.1245 -0.4274 0.0630 30484TIP3 H148026 7.929 0.397 5.126 0.5970 -0.9766 0.7266 30484TIP3 H248027 7.780 0.376 5.113 0.4343 0.1595 0.6240 30485TIP3 OH248028 11.011 5.924 9.146 -0.2585 0.4278 -0.6688 30485TIP3 H148029 10.947 5.989 9.176 -1.0730 -1.1228 1.2410 30485TIP3 H248030 11.075 5.919 9.217 1.2415 0.9670 -1.9524 30486TIP3 OH248031 7.520 10.793 1.898 0.2280 0.1749 -0.4201 30486TIP3 H148032 7.605 10.794 1.853 0.5284 -1.2259 0.0686 30486TIP3 H248033 7.456 10.800 1.827 0.7392 0.6133 -0.8497 30487TIP3 OH248034 10.899 11.027 0.610 -0.0649 0.1826 -0.1635 30487TIP3 H148035 10.858 11.000 0.527 -1.8647 -0.9134 0.9986 30487TIP3 H248036 10.830 11.076 0.655 -0.3299 -2.0466 2.0457 30488TIP3 OH248037 3.095 0.600 12.463 0.4310 0.4061 0.2422 30488TIP3 H148038 3.125 0.512 12.485 -2.1944 -0.4143 0.9669 30488TIP3 H248039 3.078 0.597 12.369 0.4448 0.1531 0.2473 30489TIP3 OH248040 3.416 8.467 1.963 0.0174 0.3791 0.1745 30489TIP3 H148041 3.385 8.377 1.964 4.3480 -1.3109 -0.2290 30489TIP3 H248042 3.398 8.498 1.874 0.7775 -1.0196 -0.4841 30490TIP3 OH248043 1.485 7.421 11.618 0.1571 0.1958 0.4181 30490TIP3 H148044 1.396 7.396 11.642 1.0296 -0.9107 2.8010 30490TIP3 H248045 1.517 7.349 11.565 -0.0191 0.1169 0.4197 30491TIP3 OH248046 5.428 1.146 1.832 -0.0264 0.4559 -0.0873 30491TIP3 H148047 5.433 1.078 1.900 0.0485 1.3178 0.7880 30491TIP3 H248048 5.365 1.111 1.769 0.1837 -0.5306 0.2258 30492TIP3 OH248049 9.998 5.761 1.664 -0.2020 -0.1491 -0.1286 30492TIP3 H148050 9.932 5.808 1.613 -0.9239 1.1127 1.8497 30492TIP3 H248051 9.953 5.684 1.699 0.6461 -1.7591 -2.3426 30493TIP3 OH248052 0.250 3.397 8.832 0.3349 -0.7024 0.3270 30493TIP3 H148053 0.155 3.402 8.844 0.2381 -1.2690 -0.1510 30493TIP3 H248054 0.279 3.488 8.830 -0.1597 -0.5304 0.7892 30494TIP3 OH248055 4.197 8.645 0.175 0.2739 -1.0626 -0.7230 30494TIP3 H148056 4.227 8.561 0.140 0.8155 -1.6016 0.9574 30494TIP3 H248057 4.263 8.669 0.240 -0.5626 0.0266 -0.2425 30495TIP3 OH248058 7.147 11.207 1.890 -0.5487 -0.3482 -0.0551 30495TIP3 H148059 7.177 11.211 1.981 -0.6958 1.6939 -0.0406 30495TIP3 H248060 7.052 11.217 1.896 -0.8689 -2.6890 -0.3379 30496TIP3 OH248061 10.433 5.114 10.560 -0.1750 -0.1641 0.3306 30496TIP3 H148062 10.451 5.053 10.632 -0.8255 -1.1398 -0.3210 30496TIP3 H248063 10.339 5.126 10.562 -0.2268 -0.3850 -0.5005 30497TIP3 OH248064 6.485 4.467 11.142 0.0130 -0.0244 -0.0788 30497TIP3 H148065 6.424 4.419 11.197 -0.0235 1.3064 1.1111 30497TIP3 H248066 6.571 4.449 11.179 0.2223 -0.8584 -0.9484 30498TIP3 OH248067 8.953 1.495 10.453 0.4715 -0.2438 0.0405 30498TIP3 H148068 8.957 1.412 10.501 -0.3610 0.4159 1.3088 30498TIP3 H248069 8.904 1.476 10.374 -1.9543 -0.4685 1.5027 30499TIP3 OH248070 2.455 7.430 1.512 0.0166 -0.1035 0.1525 30499TIP3 H148071 2.446 7.504 1.452 0.6514 -0.9484 -1.0186 30499TIP3 H248072 2.365 7.401 1.527 -0.3480 1.4981 1.4634 30500TIP3 OH248073 11.466 0.265 4.316 0.0594 0.1256 0.0270 30500TIP3 H148074 11.497 0.354 4.331 1.9662 -0.7166 1.6453 30500TIP3 H248075 11.467 0.254 4.221 1.5807 1.2550 -0.1209 30501TIP3 OH248076 0.708 4.572 3.048 -0.1443 -0.3105 -0.1820 30501TIP3 H148077 0.631 4.560 2.994 -0.2917 1.5819 -0.4469 30501TIP3 H248078 0.736 4.483 3.070 -1.0382 -1.0714 -1.9726 30502TIP3 OH248079 1.324 2.873 12.660 -0.5175 0.5765 0.1462 30502TIP3 H148080 1.273 2.880 12.580 -0.2686 1.4560 0.0614 30502TIP3 H248081 1.293 2.945 12.716 -0.7683 -0.0868 0.8909 30503TIP3 OH248082 7.944 9.612 13.439 0.0051 -0.5539 -0.6429 30503TIP3 H148083 7.959 9.518 13.439 -0.7257 -0.7139 1.4019 30503TIP3 H248084 7.855 9.622 13.405 -0.2924 -0.7058 0.0665 30504TIP3 OH248085 8.525 5.616 2.666 0.3316 0.1478 0.5825 30504TIP3 H148086 8.464 5.682 2.700 -0.9831 -0.4640 -0.5345 30504TIP3 H248087 8.475 5.568 2.601 0.5677 -3.2691 2.6764 30505TIP3 OH248088 4.348 9.670 1.734 1.0334 -0.2276 -0.1914 30505TIP3 H148089 4.276 9.721 1.696 0.7861 -1.0803 -0.8989 30505TIP3 H248090 4.335 9.678 1.828 0.1146 -0.2159 -0.3086 30506TIP3 OH248091 7.191 11.153 1.168 -0.4468 -0.4263 -0.3963 30506TIP3 H148092 7.096 11.166 1.159 -0.9171 -1.3078 2.3023 30506TIP3 H248093 7.202 11.058 1.169 0.4142 -0.3308 -0.3409 30507TIP3 OH248094 2.470 6.068 10.068 0.1975 0.2456 -0.3218 30507TIP3 H148095 2.425 6.005 10.011 2.0467 -1.4091 -0.0746 30507TIP3 H248096 2.551 6.089 10.021 -0.7747 3.3000 -0.8526 30508TIP3 OH248097 10.342 8.938 1.710 -0.5145 0.4374 0.3758 30508TIP3 H148098 10.409 9.007 1.719 -2.7968 2.7890 0.6877 30508TIP3 H248099 10.295 8.960 1.630 0.2366 -2.3533 -0.9522 30509TIP3 OH248100 9.715 8.046 13.341 0.1948 0.7358 -0.7489 30509TIP3 H148101 9.759 8.057 13.257 1.0228 1.3192 -0.2499 30509TIP3 H248102 9.752 7.965 13.377 0.2601 0.7955 -0.6837 30510TIP3 OH248103 9.745 8.191 2.227 0.1361 0.0971 0.4091 30510TIP3 H148104 9.682 8.242 2.280 0.5841 -0.4703 1.5214 30510TIP3 H248105 9.705 8.105 2.219 0.8665 -0.3397 1.3298 30511TIP3 OH248106 8.591 7.849 0.875 0.1616 -0.6567 -0.3332 30511TIP3 H148107 8.552 7.929 0.841 1.1297 -0.4588 -1.0006 30511TIP3 H248108 8.610 7.796 0.798 1.2843 -0.7049 -0.0471 30512TIP3 OH248109 3.428 6.276 11.531 -0.3351 0.1645 0.2638 30512TIP3 H148110 3.505 6.260 11.477 -1.4046 0.2570 -1.3817 30512TIP3 H248111 3.357 6.287 11.467 -1.6169 0.5344 1.7067 30513TIP3 OH248112 1.656 5.594 12.381 0.3325 -0.0348 -0.2278 30513TIP3 H148113 1.680 5.684 12.403 -1.9601 1.0326 -1.7453 30513TIP3 H248114 1.586 5.572 12.443 0.2938 -0.4517 -0.4202 30514TIP3 OH248115 8.842 6.626 8.942 -0.3605 0.4238 -0.1962 30514TIP3 H148116 8.885 6.648 9.024 1.2895 1.0474 -1.1739 30514TIP3 H248117 8.833 6.709 8.896 1.0990 -0.1932 -1.7004 30515TIP3 OH248118 7.590 2.181 11.568 -0.0237 -0.4100 -0.1727 30515TIP3 H148119 7.577 2.089 11.542 1.1099 -0.7029 0.2410 30515TIP3 H248120 7.598 2.228 11.485 0.9996 -0.9450 -0.3986 30516TIP3 OH248121 10.319 5.499 2.956 0.5643 0.0214 0.4258 30516TIP3 H148122 10.242 5.496 3.012 0.6002 -1.7850 0.4210 30516TIP3 H248123 10.330 5.592 2.935 -1.6651 0.3107 0.3346 30517TIP3 OH248124 1.973 0.860 2.624 0.4660 0.4026 -0.0889 30517TIP3 H148125 1.972 0.765 2.636 -1.2727 0.4324 0.1589 30517TIP3 H248126 1.971 0.896 2.713 -0.1488 0.6686 -0.2086 30518TIP3 OH248127 4.230 5.503 2.247 0.2406 0.5613 -0.5175 30518TIP3 H148128 4.278 5.482 2.327 -2.0648 3.4528 1.8613 30518TIP3 H248129 4.293 5.490 2.177 3.4658 1.0339 2.0741 30519TIP3 OH248130 2.832 5.420 5.160 0.6017 0.2389 0.2565 30519TIP3 H148131 2.854 5.513 5.155 1.7133 -0.0170 0.1210 30519TIP3 H248132 2.736 5.417 5.155 0.6385 1.2106 -2.8017 30520TIP3 OH248133 3.157 2.029 9.955 -0.6428 -0.5169 -0.5604 30520TIP3 H148134 3.158 2.050 9.861 -2.9427 1.4922 -0.2415 30520TIP3 H248135 3.214 2.095 9.995 -0.6521 -0.5918 -0.4235 30521TIP3 OH248136 1.887 5.298 3.739 0.0650 -0.0010 -0.3704 30521TIP3 H148137 1.956 5.266 3.797 -0.6231 -1.7342 -0.4361 30521TIP3 H248138 1.923 5.378 3.700 0.3115 1.6482 2.8762 30522TIP3 OH248139 9.410 8.304 13.357 -0.2450 -0.0691 0.0625 30522TIP3 H148140 9.460 8.385 13.359 -0.1118 -0.0607 -1.6011 30522TIP3 H248141 9.322 8.331 13.332 -0.4177 -0.3395 0.3848 30523TIP3 OH248142 7.154 7.379 0.850 -0.6336 0.2046 0.8360 30523TIP3 H148143 7.227 7.403 0.906 0.5364 -3.0267 0.8668 30523TIP3 H248144 7.186 7.394 0.761 -1.3434 2.2796 0.8784 30524TIP3 OH248145 11.262 5.124 2.869 0.5758 -0.3757 0.2382 30524TIP3 H148146 11.341 5.175 2.888 1.4181 -1.3218 -0.6259 30524TIP3 H248147 11.292 5.033 2.866 -0.2753 -0.6479 -1.4063 30525TIP3 OH248148 0.041 7.528 10.921 -0.3886 0.4027 0.2382 30525TIP3 H148149 0.094 7.531 10.842 1.6784 1.4719 1.5851 30525TIP3 H248150 0.002 7.615 10.927 1.8351 1.3973 1.8333 30526TIP3 OH248151 6.356 7.810 2.361 0.5330 -0.3510 -0.0297 30526TIP3 H148152 6.446 7.836 2.379 -0.2555 1.4462 1.6773 30526TIP3 H248153 6.335 7.852 2.278 -0.1772 3.4451 1.8709 30527TIP3 OH248154 9.354 5.104 11.032 0.3527 -0.3395 0.3644 30527TIP3 H148155 9.385 5.159 11.105 -0.7138 1.8466 -0.7230 30527TIP3 H248156 9.329 5.022 11.073 -0.4735 0.9070 2.5556 30528TIP3 OH248157 3.756 9.592 13.093 0.1160 -0.5002 -0.1391 30528TIP3 H148158 3.683 9.617 13.036 -0.0348 -0.2163 0.1733 30528TIP3 H248159 3.723 9.607 13.182 -0.0315 -1.9613 0.0786 30529TIP3 OH248160 8.440 9.823 10.993 0.1024 0.1909 -0.1082 30529TIP3 H148161 8.403 9.909 10.975 -1.8293 0.2588 3.4023 30529TIP3 H248162 8.500 9.837 11.066 0.3607 -1.3101 0.0037 30530TIP3 OH248163 9.394 8.877 0.772 0.2799 -0.1951 -0.2268 30530TIP3 H148164 9.434 8.912 0.852 2.2596 0.5205 -1.4558 30530TIP3 H248165 9.396 8.950 0.710 -0.0604 -1.0821 -1.3123 30531TIP3 OH248166 8.370 6.297 12.043 0.1875 0.1192 -0.1380 30531TIP3 H148167 8.353 6.254 11.959 -1.3896 1.2708 -0.4718 30531TIP3 H248168 8.315 6.250 12.106 3.0040 -2.1799 0.8063 30532TIP3 OH248169 4.284 4.870 0.703 -0.2309 -0.0901 -0.7019 30532TIP3 H148170 4.227 4.853 0.628 0.4255 -0.7681 -1.0496 30532TIP3 H248171 4.366 4.827 0.682 0.3344 0.6498 -0.0782 30533TIP3 OH248172 9.244 6.237 1.690 0.0983 0.3109 -0.5753 30533TIP3 H148173 9.169 6.249 1.748 -0.1449 -0.2677 -0.7609 30533TIP3 H248174 9.236 6.147 1.659 2.3491 -0.7272 1.5143 30534TIP3 OH248175 5.768 8.153 5.224 0.1851 0.2407 0.5793 30534TIP3 H148176 5.800 8.243 5.229 -0.1982 0.3669 0.8301 30534TIP3 H248177 5.833 8.107 5.171 0.1001 0.7872 -0.0037 30535TIP3 OH248178 0.316 10.171 13.487 -0.1070 -0.0244 -0.0177 30535TIP3 H148179 0.350 10.088 13.521 1.4840 0.3643 -0.5426 30535TIP3 H248180 0.392 10.211 13.443 -0.7664 1.8269 0.4405 30536TIP3 OH248181 5.079 5.149 3.878 -0.2719 0.9529 -0.0642 30536TIP3 H148182 4.994 5.109 3.860 0.1553 0.4803 -1.1126 30536TIP3 H248183 5.142 5.087 3.843 0.4600 1.9776 -0.6010 30537TIP3 OH248184 10.729 2.137 4.278 -0.2070 -0.1231 -0.2111 30537TIP3 H148185 10.759 2.059 4.231 0.3085 0.0873 -0.2274 30537TIP3 H248186 10.688 2.102 4.358 2.3717 -0.3226 1.1171 30538TIP3 OH248187 7.767 6.462 11.393 -0.0111 -0.0518 -0.4880 30538TIP3 H148188 7.858 6.461 11.425 0.4658 2.8512 -1.4991 30538TIP3 H248189 7.767 6.396 11.323 1.7526 0.8204 -1.4028 30539TIP3 OH248190 9.323 9.489 1.600 -0.4066 -0.0778 0.5303 30539TIP3 H148191 9.370 9.540 1.666 -0.8784 0.7249 0.2601 30539TIP3 H248192 9.251 9.546 1.573 0.3780 0.0231 -1.4474 30540TIP3 OH248193 9.663 7.593 10.246 -0.1089 0.4996 -0.4557 30540TIP3 H148194 9.644 7.639 10.164 -1.1506 -0.2241 -0.6361 30540TIP3 H248195 9.637 7.503 10.230 1.8475 -0.1696 -0.0693 30541TIP3 OH248196 8.816 6.056 3.046 0.0564 -0.2251 0.3238 30541TIP3 H148197 8.769 5.987 2.999 0.3691 -1.2170 1.4344 30541TIP3 H248198 8.770 6.063 3.130 1.3194 -0.5556 1.0555 30542TIP3 OH248199 1.423 11.530 10.559 -0.3127 0.1201 -0.0219 30542TIP3 H148200 1.339 11.574 10.576 -1.3848 -1.3557 -1.1926 30542TIP3 H248201 1.488 11.601 10.561 -1.8884 1.6990 -1.4453 30543TIP3 OH248202 7.416 10.302 0.819 0.3643 -0.1011 -0.1607 30543TIP3 H148203 7.378 10.380 0.777 -2.2087 -1.8107 -1.2218 30543TIP3 H248204 7.503 10.331 0.846 0.3134 2.5708 -2.3059 30544TIP3 OH248205 1.126 10.730 12.190 -0.0177 0.3105 -0.0317 30544TIP3 H148206 1.211 10.763 12.161 -0.1539 0.8942 0.2173 30544TIP3 H248207 1.143 10.695 12.277 0.2405 -0.7899 -0.5106 30545TIP3 OH248208 0.384 9.185 1.698 -0.0250 0.2807 0.6436 30545TIP3 H148209 0.427 9.175 1.613 -0.0388 -0.3898 0.7145 30545TIP3 H248210 0.445 9.147 1.761 0.5253 1.8418 1.0953 30546TIP3 OH248211 0.231 9.505 3.392 -0.4093 0.1895 0.4041 30546TIP3 H148212 0.194 9.565 3.327 0.3798 -1.3520 -1.6044 30546TIP3 H248213 0.307 9.552 3.427 1.0994 -0.0693 -2.2211 30547TIP3 OH248214 3.804 4.105 -0.020 0.0832 0.5915 0.6098 30547TIP3 H148215 3.717 4.076 0.005 -0.1242 0.9141 0.2643 30547TIP3 H248216 3.863 4.038 0.016 -0.4314 -0.6722 -0.8035 30548TIP3 OH248217 10.348 9.926 12.425 -0.1929 0.3342 -0.2235 30548TIP3 H148218 10.427 9.962 12.386 2.4458 -2.7509 1.7176 30548TIP3 H248219 10.331 9.845 12.377 -0.4500 -0.4401 1.0935 30549TIP3 OH248220 11.195 9.146 2.324 0.3576 -0.5815 0.2535 30549TIP3 H148221 11.160 9.185 2.244 -1.1663 -0.7710 0.7941 30549TIP3 H248222 11.265 9.088 2.294 0.8163 0.4646 -0.7954 30550TIP3 OH248223 7.238 0.512 2.606 -0.5007 -0.2283 0.3130 30550TIP3 H148224 7.277 0.543 2.524 1.6984 -0.0646 1.3315 30550TIP3 H248225 7.177 0.443 2.579 0.0493 -0.0793 -1.4693 30551TIP3 OH248226 6.362 1.194 1.301 0.4329 0.1925 -0.1371 30551TIP3 H148227 6.312 1.197 1.219 0.4851 0.7739 -0.1565 30551TIP3 H248228 6.295 1.183 1.369 0.4298 -0.7694 -0.2893 30552TIP3 OH248229 4.466 9.822 9.898 0.3083 0.4557 0.4846 30552TIP3 H148230 4.426 9.894 9.948 -0.2829 0.1783 0.4236 30552TIP3 H248231 4.456 9.745 9.953 0.8505 0.3950 0.5040 30553TIP3 OH248232 5.074 9.478 11.756 0.5280 0.6987 -0.3225 30553TIP3 H148233 4.994 9.460 11.806 0.4092 2.6181 0.2751 30553TIP3 H248234 5.117 9.393 11.748 -0.5582 -0.0349 1.1236 30554TIP3 OH248235 7.648 6.754 1.898 -0.2207 -0.0139 -0.6117 30554TIP3 H148236 7.705 6.824 1.930 -0.0276 -0.6829 0.5372 30554TIP3 H248237 7.709 6.687 1.865 -0.3475 -0.4576 0.0418 30555TIP3 OH248238 8.793 8.153 12.477 0.0396 -0.1771 0.0012 30555TIP3 H148239 8.880 8.178 12.446 0.2760 -1.9990 -0.9298 30555TIP3 H248240 8.809 8.084 12.541 -0.6749 0.4003 0.8209 30556TIP3 OH248241 6.828 0.949 2.341 -0.4921 0.1078 0.4386 30556TIP3 H148242 6.823 0.965 2.247 -0.0937 2.3338 0.7442 30556TIP3 H248243 6.738 0.962 2.372 -1.0422 -2.5572 0.1574 30557TIP3 OH248244 5.185 0.949 12.765 0.2012 -0.2690 0.3615 30557TIP3 H148245 5.135 0.868 12.771 -1.3828 0.5805 -0.5528 30557TIP3 H248246 5.216 0.952 12.674 0.2331 0.1590 0.3824 30558TIP3 OH248247 1.198 1.295 1.741 0.8139 0.1742 -0.2024 30558TIP3 H148248 1.211 1.359 1.671 -0.9909 0.3966 -0.3846 30558TIP3 H248249 1.220 1.341 1.821 0.6235 0.6645 -0.4312 30559TIP3 OH248250 6.826 8.130 0.595 0.3694 0.1531 0.3034 30559TIP3 H148251 6.874 8.170 0.522 -0.8973 -0.6121 -1.0063 30559TIP3 H248252 6.758 8.194 0.616 -0.4433 -0.4361 -0.4805 30560TIP3 OH248253 0.408 4.510 13.554 0.4820 -0.2987 0.5633 30560TIP3 H148254 0.348 4.585 13.549 1.1286 0.2286 0.5148 30560TIP3 H248255 0.454 4.511 13.470 1.4912 0.1144 1.1065 30561TIP3 OH248256 8.576 4.907 12.718 0.0959 -1.0313 -0.5370 30561TIP3 H148257 8.531 4.936 12.639 0.0790 -0.2293 -0.2414 30561TIP3 H248258 8.645 4.848 12.686 -1.2125 -2.3830 -0.9827 30562TIP3 OH248259 5.865 10.336 1.795 0.5852 -0.0942 -0.2567 30562TIP3 H148260 5.789 10.393 1.787 0.3262 -0.5090 -0.8880 30562TIP3 H248261 5.937 10.395 1.818 0.2318 0.4172 -0.4345 30563TIP3 OH248262 9.321 4.838 13.084 0.0070 -0.0071 0.0502 30563TIP3 H148263 9.389 4.788 13.039 0.2151 -0.2348 0.5952 30563TIP3 H248264 9.239 4.814 13.040 0.2600 0.1382 -0.5006 30564TIP3 OH248265 2.380 0.556 2.170 0.1364 0.5099 -0.6934 30564TIP3 H148266 2.295 0.519 2.194 0.0738 -0.2005 -1.9283 30564TIP3 H248267 2.399 0.620 2.239 -1.1805 0.3503 -0.1582 30565TIP3 OH248268 9.266 8.087 4.736 0.3827 0.2186 0.1135 30565TIP3 H148269 9.216 8.101 4.656 -0.9151 0.4999 0.9477 30565TIP3 H248270 9.206 8.112 4.807 1.6445 0.4159 1.1592 30566TIP3 OH248271 7.876 4.301 5.187 0.6448 -0.4540 0.6328 30566TIP3 H148272 7.799 4.271 5.138 2.9114 -4.1823 -1.1440 30566TIP3 H248273 7.889 4.391 5.159 -1.3938 -0.6677 -1.2940 30567TIP3 OH248274 5.686 4.716 0.344 -0.2731 0.0865 1.1440 30567TIP3 H148275 5.773 4.676 0.339 -0.6429 -1.1788 3.4646 30567TIP3 H248276 5.700 4.797 0.393 -0.3899 -0.1610 1.5954 30568TIP3 OH248277 5.278 3.536 0.557 0.4110 0.2979 0.4528 30568TIP3 H148278 5.348 3.601 0.560 0.0014 1.2016 -3.7086 30568TIP3 H248279 5.205 3.581 0.516 -0.8079 -2.0779 -0.1402 30569TIP3 OH248280 2.121 5.565 13.463 -0.2748 -0.2500 0.2990 30569TIP3 H148281 2.039 5.612 13.448 0.3936 0.4257 -1.6142 30569TIP3 H248282 2.110 5.483 13.414 0.8384 0.6708 -1.6168 30570TIP3 OH248283 6.339 5.727 10.558 -0.1776 0.4832 -0.3165 30570TIP3 H148284 6.269 5.764 10.504 1.1186 2.6445 -0.6241 30570TIP3 H248285 6.412 5.787 10.547 0.7796 -0.0722 2.3254 30571TIP3 OH248286 9.652 4.170 13.444 0.6353 -0.1356 0.0617 30571TIP3 H148287 9.724 4.145 13.386 0.0910 0.7926 -1.0537 30571TIP3 H248288 9.615 4.248 13.403 -2.5054 -1.8773 -0.7377 30572TIP3 OH248289 1.749 3.426 1.666 -0.6548 -0.0276 -0.1681 30572TIP3 H148290 1.773 3.496 1.606 -0.3569 0.2918 0.3163 30572TIP3 H248291 1.670 3.387 1.628 -1.8758 1.7179 0.4955 30573TIP3 OH248292 10.148 5.980 1.553 0.3045 0.4153 -0.0150 30573TIP3 H148293 10.155 5.954 1.462 1.1756 -0.6602 0.3462 30573TIP3 H248294 10.109 5.904 1.597 0.1223 0.8299 0.5591 30574TIP3 OH248295 5.297 9.268 1.882 -0.5662 0.3403 -0.8639 30574TIP3 H148296 5.382 9.264 1.838 -1.1888 0.8628 -2.1704 30574TIP3 H248297 5.234 9.279 1.811 -1.5177 2.4937 0.2044 30575TIP3 OH248298 5.360 3.524 1.730 -0.3517 0.2988 -0.4874 30575TIP3 H148299 5.319 3.574 1.801 1.1220 1.4742 -0.4117 30575TIP3 H248300 5.453 3.522 1.752 -0.2718 -2.0345 -0.8064 30576TIP3 OH248301 7.688 11.562 10.591 0.2374 -0.6579 0.4846 30576TIP3 H148302 7.715 11.566 10.683 1.0642 1.6859 0.2134 30576TIP3 H248303 7.769 11.548 10.542 0.2105 0.7195 -0.0036 30577TIP3 OH248304 7.270 5.920 4.393 0.4494 -0.1298 0.3122 30577TIP3 H148305 7.294 5.982 4.463 0.9992 -0.9534 0.8799 30577TIP3 H248306 7.224 5.850 4.438 1.4137 -1.0134 -0.0325 30578TIP3 OH248307 3.791 6.104 12.251 -0.0081 -0.0729 -0.0245 30578TIP3 H148308 3.781 6.199 12.245 0.4097 0.0711 1.1983 30578TIP3 H248309 3.793 6.074 12.161 -1.5967 0.9225 -0.4213 30579TIP3 OH248310 3.524 7.768 3.754 -0.2145 0.5207 -0.2026 30579TIP3 H148311 3.501 7.789 3.845 0.4154 -0.1646 0.1232 30579TIP3 H248312 3.620 7.775 3.751 -0.3346 2.8592 -1.4173 30580TIP3 OH248313 4.483 7.791 3.956 -0.5905 0.3531 0.3155 30580TIP3 H148314 4.393 7.780 3.925 -0.1472 -0.9442 -0.5772 30580TIP3 H248315 4.492 7.730 4.029 -0.2244 -0.0408 -0.0559 30581TIP3 OH248316 5.035 1.165 0.786 0.2044 0.0455 -0.1624 30581TIP3 H148317 5.013 1.243 0.736 0.0723 0.1738 0.0978 30581TIP3 H248318 5.117 1.187 0.831 -0.5681 0.5561 1.0460 30582TIP3 OH248319 10.213 9.801 2.621 -0.3851 0.1968 -0.2021 30582TIP3 H148320 10.268 9.869 2.582 1.2151 -1.2681 -0.6228 30582TIP3 H248321 10.248 9.789 2.709 -0.5332 -0.2256 -0.1993 30583TIP3 OH248322 4.078 6.802 0.913 -0.0136 0.0165 0.0691 30583TIP3 H148323 4.061 6.888 0.875 0.1084 0.0321 0.0498 30583TIP3 H248324 4.076 6.743 0.837 1.7431 0.2462 -0.1950 30584TIP3 OH248325 10.370 10.193 13.072 -0.4466 -0.0536 0.0504 30584TIP3 H148326 10.294 10.250 13.058 -0.0167 0.5644 0.1800 30584TIP3 H248327 10.338 10.127 13.134 -1.0409 -0.1450 -0.3377 30585TIP3 OH248328 7.813 7.435 3.716 0.5770 -0.1276 -0.2213 30585TIP3 H148329 7.893 7.489 3.712 0.6690 -0.2383 0.1138 30585TIP3 H248330 7.802 7.415 3.809 0.0235 0.0869 -0.2383 30586TIP3 OH248331 7.605 2.335 3.899 -0.1904 0.4035 -0.1969 30586TIP3 H148332 7.626 2.242 3.911 -0.9017 0.2914 0.2504 30586TIP3 H248333 7.600 2.345 3.804 -1.0044 -0.2446 -0.2406 30587TIP3 OH248334 0.543 2.862 13.634 -0.0904 0.5366 -0.4396 30587TIP3 H148335 0.531 2.820 13.548 -0.4468 0.7347 -0.4887 30587TIP3 H248336 0.553 2.955 13.614 1.9624 0.3625 -0.4349 30588TIP3 OH248337 7.686 0.708 1.915 -0.1303 0.4436 -0.0560 30588TIP3 H148338 7.635 0.632 1.888 2.0652 0.0206 -3.7321 30588TIP3 H248339 7.636 0.783 1.883 0.2863 0.1658 -1.4265 30589TIP3 OH248340 1.786 7.738 1.128 1.0566 0.3454 -0.1148 30589TIP3 H148341 1.810 7.701 1.043 2.6007 0.0703 0.4054 30589TIP3 H248342 1.734 7.670 1.170 1.2601 0.0188 -0.3874 30590TIP3 OH248343 2.405 7.998 9.447 1.0908 -0.0344 0.2655 30590TIP3 H148344 2.347 7.941 9.498 -1.1267 1.8822 0.0358 30590TIP3 H248345 2.379 7.985 9.356 1.4149 0.4406 0.0996 30591TIP3 OH248346 5.319 7.219 11.547 -0.8443 -0.2543 0.3427 30591TIP3 H148347 5.292 7.295 11.496 -0.4005 0.7253 1.4976 30591TIP3 H248348 5.410 7.237 11.572 -0.9060 -0.8930 1.1039 30592TIP3 OH248349 6.392 10.173 3.249 -0.7654 0.1572 0.0149 30592TIP3 H148350 6.422 10.114 3.179 -1.4772 0.2468 -0.3662 30592TIP3 H248351 6.461 10.239 3.254 0.4413 -1.0923 0.9655 30593TIP3 OH248352 6.372 3.325 0.075 -0.1337 -0.7029 0.0228 30593TIP3 H148353 6.379 3.230 0.084 1.1457 -0.5100 1.5519 30593TIP3 H248354 6.452 3.351 0.030 -1.0373 -0.4363 -1.4941 30594TIP3 OH248355 5.031 6.892 11.353 0.8785 0.4598 -0.2265 30594TIP3 H148356 5.038 6.955 11.425 2.3495 2.3541 -1.8987 30594TIP3 H248357 5.094 6.923 11.288 0.3316 -1.7427 -1.9301 30595TIP3 OH248358 5.355 0.516 4.594 -0.8029 0.3706 -0.0335 30595TIP3 H148359 5.330 0.607 4.607 -0.8250 0.3886 -0.2105 30595TIP3 H248360 5.346 0.477 4.681 -2.3758 0.1488 -0.2674 30596TIP3 OH248361 5.149 4.842 2.705 -0.4210 -0.0007 -0.1475 30596TIP3 H148362 5.224 4.828 2.647 0.6496 0.7158 1.0312 30596TIP3 H248363 5.163 4.782 2.778 0.7299 2.2624 1.6422 30597TIP3 OH248364 7.520 9.659 11.471 0.4740 -0.2890 0.1972 30597TIP3 H148365 7.480 9.736 11.511 -0.7437 -1.2671 0.9360 30597TIP3 H248366 7.493 9.586 11.526 3.3253 -1.0514 0.7391 30598TIP3 OH248367 11.177 3.974 1.139 0.1590 0.1027 -0.0029 30598TIP3 H148368 11.262 3.941 1.108 1.0243 0.6726 1.6591 30598TIP3 H248369 11.195 4.010 1.226 -2.0334 -0.8499 0.9267 30599TIP3 OH248370 11.164 5.374 12.610 -0.1726 1.0598 -0.5828 30599TIP3 H148371 11.257 5.370 12.587 -0.1541 1.6574 -0.6297 30599TIP3 H248372 11.157 5.323 12.691 -0.0308 -0.0350 -1.2361 30600TIP3 OH248373 8.048 6.043 1.366 0.3258 0.1824 -0.0227 30600TIP3 H148374 8.094 6.115 1.321 0.1837 0.2646 -0.0359 30600TIP3 H248375 7.986 6.087 1.425 -0.2983 0.0647 -0.5830 30601TIP3 OH248376 0.194 7.802 2.375 -0.3995 -0.2123 0.1132 30601TIP3 H148377 0.278 7.819 2.333 -0.8815 0.6655 -0.5212 30601TIP3 H248378 0.184 7.707 2.372 -0.6327 -0.1703 -2.2413 30602TIP3 OH248379 9.984 2.930 9.514 -0.2748 -0.0478 0.1085 30602TIP3 H148380 9.938 2.909 9.595 -1.1508 -0.8147 -0.5645 30602TIP3 H248381 9.919 2.977 9.462 0.7331 1.7718 0.4077 30603TIP3 OH248382 3.795 8.042 12.884 -0.3547 0.1273 -0.4049 30603TIP3 H148383 3.704 8.014 12.873 -0.4026 -0.2378 0.8251 30603TIP3 H248384 3.795 8.093 12.965 0.7798 -1.0626 0.3882 30604TIP3 OH248385 5.037 9.529 0.975 -0.4497 0.1177 -0.4678 30604TIP3 H148386 4.944 9.531 0.998 -0.0026 1.3195 1.6131 30604TIP3 H248387 5.053 9.614 0.933 -0.2012 0.1223 -0.3685 30605TIP3 OH248388 2.818 6.175 3.896 -0.6096 -0.1365 -0.0707 30605TIP3 H148389 2.821 6.249 3.835 0.1272 1.1294 1.4308 30605TIP3 H248390 2.908 6.167 3.927 -0.8346 -1.2293 0.3241 30606TIP3 OH248391 1.526 5.527 0.941 0.9706 -0.7194 -0.9372 30606TIP3 H148392 1.532 5.435 0.917 1.4406 -1.3382 1.2912 30606TIP3 H248393 1.613 5.549 0.975 0.5140 0.1822 -0.2920 30607TIP3 OH248394 10.701 5.477 2.539 -0.0415 -0.0697 -0.1072 30607TIP3 H148395 10.724 5.479 2.632 -0.1490 0.8068 -0.0853 30607TIP3 H248396 10.732 5.392 2.507 0.0711 -0.3376 0.7077 30608TIP3 OH248397 5.524 5.196 3.633 -0.5063 -0.3763 0.6852 30608TIP3 H148398 5.581 5.143 3.576 -0.8151 -0.3610 0.3589 30608TIP3 H248399 5.492 5.266 3.577 0.4918 0.6008 1.3143 30609TIP3 OH248400 3.009 6.193 1.817 0.0990 -0.2775 -0.7356 30609TIP3 H148401 3.050 6.270 1.778 -2.9031 1.1394 -1.4252 30609TIP3 H248402 2.927 6.183 1.769 -0.7246 -2.4553 0.9511 30610TIP3 OH248403 9.288 0.702 4.440 0.5550 0.3004 -0.4286 30610TIP3 H148404 9.328 0.620 4.412 -1.4170 -1.1892 0.9052 30610TIP3 H248405 9.202 0.677 4.472 -0.6076 3.0771 -1.1301 30611TIP3 OH248406 9.595 10.118 2.761 0.3769 0.1829 0.0534 30611TIP3 H148407 9.563 10.030 2.740 0.1091 0.7457 -2.1272 30611TIP3 H248408 9.685 10.104 2.790 0.5008 -0.7924 -0.7495 30612TIP3 OH248409 2.410 7.575 1.293 0.3251 -0.3102 -0.2818 30612TIP3 H148410 2.453 7.659 1.299 0.1235 -0.2056 -0.2779 30612TIP3 H248411 2.317 7.595 1.305 0.2002 -0.4441 -0.9521 30613TIP3 OH248412 7.059 5.182 13.486 -0.1688 -0.2751 -0.4246 30613TIP3 H148413 7.005 5.133 13.549 0.3287 0.3803 0.5410 30613TIP3 H248414 7.014 5.266 13.476 0.0927 -0.1393 -0.4584 30614TIP3 OH248415 6.698 10.294 10.378 0.4635 -0.2190 0.1170 30614TIP3 H148416 6.748 10.276 10.458 0.8919 1.2263 0.2106 30614TIP3 H248417 6.745 10.366 10.336 -0.6947 0.1688 -0.5733 30615TIP3 OH248418 1.083 1.635 13.101 -0.1318 0.4547 0.5398 30615TIP3 H148419 1.059 1.705 13.039 -0.8102 1.2437 1.6622 30615TIP3 H248420 1.058 1.669 13.187 0.7957 -0.6265 1.2645 30616TIP3 OH248421 8.167 5.215 2.265 -0.5437 0.1820 -0.1866 30616TIP3 H148422 8.181 5.176 2.350 0.5932 1.3346 0.1917 30616TIP3 H248423 8.076 5.244 2.266 -1.3160 -2.0654 -0.3691 30617TIP3 OH248424 8.567 7.427 1.453 0.8221 -0.0578 0.0042 30617TIP3 H148425 8.583 7.521 1.441 -1.3991 0.2888 -0.6823 30617TIP3 H248426 8.482 7.411 1.412 1.2931 -2.4638 -0.2057 30618TIP3 OH248427 1.092 9.198 12.178 -0.2626 0.4352 0.4213 30618TIP3 H148428 1.059 9.198 12.268 -1.3618 -2.9219 0.1751 30618TIP3 H248429 1.154 9.124 12.175 0.3913 0.9943 -1.3865 30619TIP3 OH248430 1.231 9.554 3.989 -0.1470 0.0216 -0.0291 30619TIP3 H148431 1.174 9.509 4.052 1.5733 -0.2416 1.4431 30619TIP3 H248432 1.187 9.543 3.905 -1.5854 -1.3151 0.8305 30620TIP3 OH248433 11.183 3.178 10.334 0.1695 0.2520 0.0628 30620TIP3 H148434 11.096 3.159 10.370 0.5992 0.3374 1.2090 30620TIP3 H248435 11.170 3.184 10.240 -1.1222 0.5851 0.2490 30621TIP3 OH248436 7.578 3.905 11.511 -0.2836 0.0740 -0.1368 30621TIP3 H148437 7.494 3.874 11.476 -0.6254 0.4187 0.3612 30621TIP3 H248438 7.644 3.860 11.459 -0.7737 -0.8326 0.0113 30622TIP3 OH248439 6.320 9.560 0.719 0.1669 -0.1057 0.0962 30622TIP3 H148440 6.380 9.532 0.649 0.5887 -0.6544 0.6676 30622TIP3 H248441 6.237 9.518 0.696 -0.5944 2.1967 -1.7626 30623TIP3 OH248442 4.765 6.724 13.582 0.1114 0.0183 -0.3377 30623TIP3 H148443 4.781 6.744 13.490 0.9198 -0.1941 -0.2534 30623TIP3 H248444 4.769 6.808 13.627 -2.0550 0.3689 -0.7121 30624TIP3 OH248445 10.610 5.398 3.372 0.2235 -0.7330 0.3742 30624TIP3 H148446 10.682 5.335 3.364 -0.3238 -1.1992 -1.4092 30624TIP3 H248447 10.615 5.450 3.291 -1.3918 -0.7245 0.2432 30625TIP3 OH248448 1.368 9.336 3.286 1.2562 -0.0318 0.0944 30625TIP3 H148449 1.317 9.257 3.303 -1.4536 1.5265 -0.2978 30625TIP3 H248450 1.376 9.378 3.372 2.8829 -0.7611 0.3430 30626TIP3 OH248451 3.708 7.069 4.734 -0.7614 0.4995 0.6483 30626TIP3 H148452 3.702 7.092 4.827 0.6541 -1.8971 1.4032 30626TIP3 H248453 3.789 7.019 4.727 -1.5727 -0.5952 -1.6152 30627TIP3 OH248454 5.243 2.537 2.692 0.9534 -0.1380 0.5999 30627TIP3 H148455 5.207 2.451 2.671 -0.4721 0.1883 1.5745 30627TIP3 H248456 5.255 2.536 2.787 0.0195 1.0286 0.7584 30628TIP3 OH248457 4.699 10.326 10.507 0.0229 0.2532 0.1616 30628TIP3 H148458 4.635 10.277 10.557 0.4398 -1.1328 -0.6181 30628TIP3 H248459 4.729 10.394 10.567 -1.1992 0.1096 0.9678 30629TIP3 OH248460 7.360 4.005 3.861 0.1242 0.2125 0.6180 30629TIP3 H148461 7.447 3.965 3.849 0.5048 0.6979 1.6030 30629TIP3 H248462 7.300 3.931 3.862 0.6490 -0.2210 0.9263 30630TIP3 OH248463 2.698 0.684 8.862 0.1957 0.1106 -0.6513 30630TIP3 H148464 2.676 0.747 8.930 -0.9699 -0.2691 -0.6381 30630TIP3 H248465 2.620 0.681 8.807 0.1384 -1.4326 -0.5416 30631TIP3 OH248466 11.440 9.428 1.251 0.2585 -0.6498 0.3089 30631TIP3 H148467 11.434 9.448 1.158 0.3102 0.8651 0.6016 30631TIP3 H248468 11.372 9.363 1.266 -2.0572 1.4797 -0.2273 30632TIP3 OH248469 10.359 3.087 11.181 0.3706 0.1354 -0.2856 30632TIP3 H148470 10.277 3.061 11.225 -0.3065 -0.0099 -1.5613 30632TIP3 H248471 10.363 3.030 11.104 0.7692 1.3314 -1.1818 30633TIP3 OH248472 7.570 7.102 4.840 0.1833 0.1303 0.1584 30633TIP3 H148473 7.518 7.107 4.920 2.7571 -0.8105 2.0201 30633TIP3 H248474 7.576 7.192 4.810 -1.6057 0.3881 0.4311 30634TIP3 OH248475 5.803 3.038 1.783 0.4194 -0.9577 -0.4112 30634TIP3 H148476 5.801 3.064 1.691 -0.9513 -0.2133 -0.1888 30634TIP3 H248477 5.797 3.120 1.832 0.8657 -1.3638 0.3513 30635TIP3 OH248478 9.085 0.857 0.562 0.2072 0.3245 0.0528 30635TIP3 H148479 9.113 0.866 0.471 -0.2481 0.6530 -0.0553 30635TIP3 H248480 9.013 0.794 0.559 1.2711 -0.9639 0.4025 30636TIP3 OH248481 3.402 6.800 10.180 -0.4696 -0.3538 0.9462 30636TIP3 H148482 3.440 6.770 10.098 -2.7384 -1.5612 0.2349 30636TIP3 H248483 3.443 6.885 10.197 1.4008 -0.9353 -0.4330 30637TIP3 OH248484 10.426 1.885 2.309 -0.0743 0.5865 0.2583 30637TIP3 H148485 10.516 1.876 2.341 0.2501 -1.0697 -0.9505 30637TIP3 H248486 10.424 1.970 2.266 0.7695 0.8442 0.6901 30638TIP3 OH248487 1.917 7.014 3.972 0.6477 0.0493 -0.1631 30638TIP3 H148488 1.831 6.997 3.933 -0.0303 0.1673 1.2388 30638TIP3 H248489 1.973 7.032 3.897 -1.1894 2.9242 -1.0128 30639TIP3 OH248490 2.601 7.576 4.233 -0.2037 0.4694 0.2822 30639TIP3 H148491 2.681 7.544 4.273 -0.1412 1.0066 0.6009 30639TIP3 H248492 2.608 7.672 4.238 -2.1950 0.5845 3.0458 30640TIP3 OH248493 1.863 2.529 1.791 0.3463 0.1743 -0.4701 30640TIP3 H148494 1.784 2.481 1.817 1.0877 -0.2377 1.0933 30640TIP3 H248495 1.831 2.617 1.771 -0.3039 0.5769 2.0288 30641TIP3 OH248496 7.121 10.448 0.050 -0.1515 -0.5302 0.6405 30641TIP3 H148497 7.213 10.437 0.027 -0.5257 0.0923 -1.3866 30641TIP3 H248498 7.094 10.526 0.002 -2.0248 -1.3693 0.2434 30642TIP3 OH248499 2.148 7.029 1.739 0.5086 -0.1680 -0.4291 30642TIP3 H148500 2.224 7.026 1.681 1.1443 -1.6255 0.4177 30642TIP3 H248501 2.076 6.997 1.685 0.7362 0.0734 -0.8857 30643TIP3 OH248502 1.623 2.105 1.607 -0.2620 0.2996 -0.6753 30643TIP3 H148503 1.647 2.012 1.603 -1.0889 0.0578 -0.2683 30643TIP3 H248504 1.651 2.141 1.523 1.5540 0.0564 -0.2090 30644TIP3 OH248505 7.191 1.625 12.143 -0.2045 0.0620 0.1442 30644TIP3 H148506 7.164 1.553 12.201 1.9833 0.5572 1.9060 30644TIP3 H248507 7.216 1.582 12.061 3.3627 -1.6467 1.9170 30645TIP3 OH248508 4.607 6.636 2.195 0.2293 0.3227 -0.2139 30645TIP3 H148509 4.555 6.566 2.236 1.0243 0.0813 0.3963 30645TIP3 H248510 4.612 6.704 2.262 2.2856 -0.4417 0.4678 30646TIP3 OH248511 10.745 4.928 4.164 0.1649 0.1387 0.0013 30646TIP3 H148512 10.728 4.836 4.184 -0.6608 0.5937 1.5348 30646TIP3 H248513 10.825 4.948 4.213 -0.4786 0.6055 0.8892 30647TIP3 OH248514 2.536 7.654 12.963 -0.0579 0.1254 0.0975 30647TIP3 H148515 2.537 7.572 12.915 1.6143 -1.1863 2.1863 30647TIP3 H248516 2.618 7.698 12.939 -0.3656 0.6068 -0.0841 30648TIP3 OH248517 10.833 0.247 3.000 -0.3680 0.8083 -0.7776 30648TIP3 H148518 10.751 0.241 2.952 -0.4268 -0.1267 -0.5903 30648TIP3 H248519 10.888 0.306 2.949 -0.3710 -0.2744 -2.0779 30649TIP3 OH248520 5.777 3.329 3.354 0.0691 -0.2990 0.0656 30649TIP3 H148521 5.737 3.264 3.413 1.7952 -1.0680 0.4807 30649TIP3 H248522 5.758 3.297 3.266 -0.3602 -0.5638 0.2535 30650TIP3 OH248523 2.740 3.091 1.859 0.0542 0.4640 -0.3614 30650TIP3 H148524 2.792 3.127 1.929 2.2704 -1.0451 -1.1224 30650TIP3 H248525 2.700 3.167 1.817 0.4588 1.5503 1.1402 30651TIP3 OH248526 9.285 6.753 2.742 -0.1373 -0.5192 -0.9172 30651TIP3 H148527 9.294 6.779 2.833 -1.7444 -0.6093 -0.7066 30651TIP3 H248528 9.374 6.756 2.707 0.7869 -2.1259 1.0876 30652TIP3 OH248529 4.963 11.435 2.071 0.4494 0.4248 -0.2187 30652TIP3 H148530 4.947 11.341 2.079 0.7671 0.4575 0.8804 30652TIP3 H248531 5.042 11.441 2.017 1.7044 -0.0445 1.4750 30653TIP3 OH248532 8.313 11.363 1.421 -0.2865 -0.2649 0.0551 30653TIP3 H148533 8.337 11.336 1.510 -0.6590 -2.3334 -0.4299 30653TIP3 H248534 8.279 11.284 1.380 -0.8881 0.8420 -1.6908 30654TIP3 OH248535 8.832 8.408 9.702 -0.0036 -0.4340 -0.1305 30654TIP3 H148536 8.756 8.450 9.661 0.2463 0.7413 0.5433 30654TIP3 H248537 8.907 8.441 9.652 0.1315 -0.8501 -0.2029 30655TIP3 OH248538 0.037 1.539 11.630 0.0684 0.1768 -0.4156 30655TIP3 H148539 0.013 1.626 11.664 -1.3889 -0.4690 0.2888 30655TIP3 H248540 0.121 1.520 11.671 -0.6096 0.3659 1.1318 30656TIP3 OH248541 10.552 6.666 9.358 -0.1908 0.1861 -0.1894 30656TIP3 H148542 10.610 6.702 9.425 1.0927 -0.8994 -0.6935 30656TIP3 H248543 10.577 6.710 9.277 0.2014 -0.5573 -0.4810 30657TIP3 OH248544 0.452 9.924 3.454 -0.3602 -0.1244 0.1098 30657TIP3 H148545 0.501 9.946 3.533 -1.1707 -1.6793 1.0994 30657TIP3 H248546 0.515 9.934 3.383 1.2456 -1.4855 1.2626 30658TIP3 OH248547 9.542 6.389 2.903 -0.0200 0.3237 -0.3445 30658TIP3 H148548 9.543 6.482 2.926 1.1613 0.4331 -0.7688 30658TIP3 H248549 9.634 6.367 2.890 -0.3587 -0.6873 -1.1386 30659TIP3 OH248550 0.381 4.977 13.497 0.2961 -0.3759 -0.4961 30659TIP3 H148551 0.460 4.974 13.443 0.6117 -1.8691 0.0081 30659TIP3 H248552 0.364 5.070 13.510 1.0639 -0.0156 -1.9178 30660TIP3 OH248553 4.738 4.415 3.714 0.4090 0.2986 -0.1308 30660TIP3 H148554 4.764 4.360 3.788 2.0250 0.1969 -0.7371 30660TIP3 H248555 4.773 4.502 3.736 -0.2223 0.5803 -0.2046 30661TIP3 OH248556 0.160 10.118 3.894 -0.1803 -0.7169 -0.0577 30661TIP3 H148557 0.122 10.120 3.806 0.3021 -3.2484 -0.4139 30661TIP3 H248558 0.086 10.109 3.953 -0.4284 -0.2398 -0.2911 30662TIP3 OH248559 11.339 6.194 4.806 0.2965 0.1517 -0.4359 30662TIP3 H148560 11.353 6.220 4.715 -1.1382 -0.7940 -0.9521 30662TIP3 H248561 11.415 6.139 4.828 1.3753 1.5377 -0.5667 30663TIP3 OH248562 10.337 4.496 -0.001 -0.2769 0.1183 0.4292 30663TIP3 H148563 10.325 4.407 -0.033 -1.7814 0.0907 0.9784 30663TIP3 H248564 10.383 4.486 0.082 0.8592 -0.0213 -0.1960 30664TIP3 OH248565 9.772 3.248 4.003 0.1207 -0.3160 -0.9006 30664TIP3 H148566 9.725 3.323 3.966 -0.0110 -1.3666 -2.9886 30664TIP3 H248567 9.704 3.193 4.041 0.2530 0.7507 1.0282 30665TIP3 OH248568 11.445 9.757 3.972 -0.3805 0.0068 0.2021 30665TIP3 H148569 11.455 9.680 4.028 -0.5259 0.2982 0.6342 30665TIP3 H248570 11.352 9.778 3.977 -0.5662 -0.5082 -0.8847 30666TIP3 OH248571 7.366 11.576 9.740 0.5324 -0.1793 -0.4436 30666TIP3 H148572 7.404 11.501 9.695 0.4759 0.0300 -0.8434 30666TIP3 H248573 7.280 11.587 9.701 0.8023 0.5112 -0.8741 30667TIP3 OH248574 1.004 6.647 9.624 -0.2392 -0.4427 -0.1779 30667TIP3 H148575 0.915 6.663 9.655 0.1746 1.6580 0.0943 30667TIP3 H248576 0.993 6.613 9.535 -1.3254 1.7795 -0.9670 30668TIP3 OH248577 8.433 0.468 11.558 0.0426 0.9502 -0.4977 30668TIP3 H148578 8.486 0.521 11.619 -0.2114 2.7552 -1.7588 30668TIP3 H248579 8.343 0.480 11.588 0.0403 0.6589 -0.3848 30669TIP3 OH248580 6.387 4.837 9.902 -0.2300 -0.0112 -0.1236 30669TIP3 H148581 6.328 4.907 9.872 -0.5244 -0.5876 -0.9298 30669TIP3 H248582 6.443 4.820 9.826 -2.5017 -3.1314 -1.3297 30670TIP3 OH248583 10.241 9.820 0.754 -0.2367 -0.4359 0.3078 30670TIP3 H148584 10.259 9.914 0.761 -0.1049 -0.5676 2.2501 30670TIP3 H248585 10.167 9.805 0.812 -0.4062 -1.5005 -0.1598 30671TIP3 OH248586 0.411 5.610 1.138 0.5430 -0.2505 -0.2449 30671TIP3 H148587 0.500 5.577 1.156 0.1230 -0.5918 1.4010 30671TIP3 H248588 0.367 5.605 1.223 -1.0746 -0.1225 -1.0586 30672TIP3 OH248589 3.747 6.329 4.570 -0.1848 -0.2043 -0.2971 30672TIP3 H148590 3.830 6.364 4.603 -0.5264 1.2794 -0.9320 30672TIP3 H248591 3.718 6.269 4.638 1.0199 -0.1293 0.3072 30673TIP3 OH248592 5.802 5.915 2.872 0.0277 0.1219 -0.0345 30673TIP3 H148593 5.767 5.833 2.907 -0.2733 0.4328 0.4025 30673TIP3 H248594 5.812 5.898 2.778 0.1984 -0.4926 0.0928 30674TIP3 OH248595 11.290 1.883 13.375 0.5747 0.1848 -0.3216 30674TIP3 H148596 11.307 1.831 13.297 1.2907 -2.5768 1.5248 30674TIP3 H248597 11.344 1.961 13.364 -1.3876 1.2780 -3.7169 30675TIP3 OH248598 11.432 0.964 4.511 -0.8933 0.0625 -0.7292 30675TIP3 H148599 11.497 0.893 4.516 0.2532 1.0754 -0.6975 30675TIP3 H248600 11.348 0.919 4.506 -0.2065 -1.3001 -0.6076 30676TIP3 OH248601 1.129 11.526 2.712 -0.6362 0.0425 0.4525 30676TIP3 H148602 1.210 11.475 2.706 -0.6479 0.0233 0.4617 30676TIP3 H248603 1.125 11.553 2.804 -1.1919 -0.8552 0.7073 30677TIP3 OH248604 9.902 3.549 3.629 -0.0222 0.2223 -0.5319 30677TIP3 H148605 9.892 3.634 3.673 -1.6223 0.3089 -1.0048 30677TIP3 H248606 9.961 3.567 3.556 -0.1918 0.8860 -0.5109 30678TIP3 OH248607 10.326 2.894 9.730 -0.0524 0.0736 0.4036 30678TIP3 H148608 10.264 2.822 9.744 -1.9418 1.5343 -0.1183 30678TIP3 H248609 10.312 2.921 9.639 -1.0703 2.5848 1.2447 30679TIP3 OH248610 8.276 2.544 12.402 -0.1067 -0.7536 0.3463 30679TIP3 H148611 8.330 2.497 12.339 0.6055 -2.5779 2.2194 30679TIP3 H248612 8.286 2.496 12.484 -0.9836 1.5214 1.8970 30680TIP3 OH248613 10.399 3.661 12.147 -0.4874 0.3047 0.2046 30680TIP3 H148614 10.445 3.578 12.137 -0.3312 0.0475 2.5537 30680TIP3 H248615 10.306 3.638 12.146 -0.4523 0.1541 0.4176 30681TIP3 OH248616 5.428 6.942 3.792 -0.2960 1.0014 -0.1282 30681TIP3 H148617 5.469 6.856 3.781 -0.6425 0.7489 0.5232 30681TIP3 H248618 5.499 6.997 3.826 -0.0324 1.0136 -0.6914 30682TIP3 OH248619 0.883 4.126 1.353 0.0723 0.1142 0.0499 30682TIP3 H148620 0.949 4.128 1.285 -0.7644 0.3797 -0.7773 30682TIP3 H248621 0.860 4.218 1.367 -1.3486 -0.0658 -0.9205 30683TIP3 OH248622 9.239 8.466 0.374 -0.0730 -0.4537 -0.0511 30683TIP3 H148623 9.265 8.557 0.360 -1.1018 -0.0787 0.3560 30683TIP3 H248624 9.243 8.427 0.287 -0.6167 0.2658 -0.4145 30684TIP3 OH248625 1.607 7.767 13.590 -0.0801 0.2520 0.5001 30684TIP3 H148626 1.526 7.794 13.635 -0.3073 0.5174 -0.0552 30684TIP3 H248627 1.667 7.744 13.661 -0.9680 -0.9065 0.9034 30685TIP3 OH248628 4.590 5.748 0.746 -0.3408 -0.2728 0.2948 30685TIP3 H148629 4.664 5.707 0.702 -0.1335 1.6054 -1.2374 30685TIP3 H248630 4.615 5.840 0.756 -2.0377 0.1938 0.6853 30686TIP3 OH248631 6.288 1.883 1.287 0.5744 -0.1035 -0.2840 30686TIP3 H148632 6.234 1.928 1.352 1.5903 0.3086 0.2987 30686TIP3 H248633 6.282 1.937 1.209 2.3785 1.5155 0.6309 30687TIP3 OH248634 10.411 0.547 3.057 0.3454 -0.4668 0.0134 30687TIP3 H148635 10.390 0.639 3.037 0.6582 -0.8553 -2.3913 30687TIP3 H248636 10.327 0.503 3.059 0.3151 -0.5018 -1.1380 30688TIP3 OH248637 6.301 11.312 1.176 -0.2503 -0.1091 0.2166 30688TIP3 H148638 6.333 11.222 1.178 0.7471 0.2503 1.2120 30688TIP3 H248639 6.237 11.317 1.247 0.3067 0.1702 0.7105 30689TIP3 OH248640 11.225 4.375 0.443 -0.5426 -0.4445 0.3748 30689TIP3 H148641 11.249 4.286 0.470 -0.0009 -0.9097 -1.4716 30689TIP3 H248642 11.130 4.378 0.452 -0.4083 -0.5302 2.2715 30690TIP3 OH248643 7.326 8.992 0.335 0.1744 -0.0838 -0.5009 30690TIP3 H148644 7.359 8.919 0.387 1.6336 0.1367 -1.0810 30690TIP3 H248645 7.347 8.968 0.244 1.3926 1.3893 -0.6380 30691TIP3 OH248646 11.059 8.420 1.912 -0.0810 -0.1981 -0.0232 30691TIP3 H148647 11.000 8.475 1.861 0.8057 0.8964 0.1068 30691TIP3 H248648 11.130 8.397 1.852 -1.3365 -2.8145 -0.6670 30692TIP3 OH248649 11.563 3.080 12.909 0.4045 0.4783 -0.5757 30692TIP3 H148650 11.542 3.037 12.992 -1.0116 2.2386 0.0508 30692TIP3 H248651 11.579 3.008 12.848 1.2997 -0.8692 1.1432 30693TIP3 OH248652 3.027 4.539 1.190 -0.4383 0.4677 0.2064 30693TIP3 H148653 3.033 4.458 1.140 0.5162 0.6879 -0.0580 30693TIP3 H248654 3.110 4.544 1.237 -0.4788 1.2999 0.2013 30694TIP3 OH248655 11.168 7.324 10.343 -0.1396 -0.1898 -0.5138 30694TIP3 H148656 11.223 7.369 10.407 -1.4336 -0.7902 1.0927 30694TIP3 H248657 11.225 7.256 10.306 0.0189 -1.3851 1.7487 30695TIP3 OH248658 11.455 9.700 12.873 0.3429 -0.2532 -0.3903 30695TIP3 H148659 11.428 9.614 12.905 -0.6704 -0.6657 -2.2837 30695TIP3 H248660 11.551 9.697 12.874 0.3531 -0.6137 1.5101 30696TIP3 OH248661 5.676 0.715 12.184 0.4192 -0.4038 0.4279 30696TIP3 H148662 5.662 0.805 12.215 -0.1634 -0.2164 -0.3325 30696TIP3 H248663 5.734 0.725 12.109 -0.6227 -0.5231 -0.4157 30697TIP3 OH248664 9.393 8.210 4.028 -0.6379 -0.8452 0.1384 30697TIP3 H148665 9.453 8.139 4.049 -0.8507 -1.3574 -0.9658 30697TIP3 H248666 9.336 8.216 4.105 0.3563 -0.8128 0.9052 30698TIP3 OH248667 11.046 4.608 4.522 0.0464 -0.0673 -0.0525 30698TIP3 H148668 10.961 4.586 4.486 -1.4856 1.5211 2.3006 30698TIP3 H248669 11.069 4.532 4.576 -0.5255 0.0233 0.3266 30699TIP3 OH248670 8.142 2.607 11.497 0.8688 -0.0350 0.5804 30699TIP3 H148671 8.085 2.555 11.553 1.2311 0.5124 1.4833 30699TIP3 H248672 8.095 2.689 11.483 -0.0591 -0.8546 -1.4962 30700TIP3 OH248673 9.281 6.757 0.595 0.8103 -0.5496 0.5724 30700TIP3 H148674 9.263 6.737 0.503 1.0721 -0.9205 0.5973 30700TIP3 H248675 9.344 6.829 0.592 -1.9461 2.0334 0.4916 30701TIP3 OH248676 7.054 0.833 10.242 0.0156 0.0206 -0.1324 30701TIP3 H148677 7.131 0.888 10.255 0.1434 0.3771 -2.0509 30701TIP3 H248678 7.005 0.876 10.172 -2.4563 0.2925 1.6436 30702TIP3 OH248679 2.339 6.913 1.153 0.5164 0.4787 0.6961 30702TIP3 H148680 2.395 6.864 1.213 2.3862 0.9467 -0.5970 30702TIP3 H248681 2.294 6.845 1.102 2.5401 0.0065 -0.5875 30703TIP3 OH248682 8.503 9.875 2.810 1.0004 0.1248 -0.0069 30703TIP3 H148683 8.430 9.920 2.853 0.1532 -0.9229 -0.3011 30703TIP3 H248684 8.571 9.942 2.801 1.1796 0.4641 2.8300 30704TIP3 OH248685 11.044 6.203 4.786 0.2761 0.5489 -0.5291 30704TIP3 H148686 11.126 6.154 4.775 0.3503 0.2065 1.2248 30704TIP3 H248687 11.071 6.294 4.788 0.3184 0.6047 -2.2458 30705TIP3 OH248688 5.168 10.145 0.127 0.3896 -0.1879 -0.2039 30705TIP3 H148689 5.191 10.157 0.219 0.5838 -0.3008 -0.2388 30705TIP3 H248690 5.095 10.083 0.128 0.1723 0.0690 -0.1037 30706TIP3 OH248691 8.904 6.631 0.285 -0.5478 -0.1036 0.4970 30706TIP3 H148692 8.832 6.576 0.255 -1.6193 0.6995 1.5344 30706TIP3 H248693 8.924 6.687 0.209 0.0105 -1.3152 -0.2892 30707TIP3 OH248694 10.931 3.695 2.081 0.0372 0.3250 0.3507 30707TIP3 H148695 10.880 3.614 2.088 -0.9563 0.8763 -0.3157 30707TIP3 H248696 10.974 3.688 1.996 -1.7253 1.4012 -0.6942 30708TIP3 OH248697 5.077 6.416 2.196 -0.5288 0.1635 0.0236 30708TIP3 H148698 5.141 6.423 2.125 1.6730 0.9794 1.9645 30708TIP3 H248699 5.036 6.502 2.200 -0.6801 0.1065 -0.2491 30709TIP3 OH248700 6.493 9.094 4.326 0.0990 -0.0041 0.2284 30709TIP3 H148701 6.571 9.148 4.335 0.0882 -0.3184 3.0164 30709TIP3 H248702 6.522 9.006 4.350 -0.5967 -0.6403 -1.1550 30710TIP3 OH248703 3.428 2.507 3.603 -0.1544 0.6968 -0.6428 30710TIP3 H148704 3.380 2.450 3.664 0.9449 0.8624 0.4083 30710TIP3 H248705 3.416 2.595 3.639 0.7396 0.7640 -0.5033 30711TIP3 OH248706 8.867 0.476 5.177 0.3143 0.3472 0.0585 30711TIP3 H148707 8.814 0.408 5.220 -0.2183 1.2147 0.8084 30711TIP3 H248708 8.833 0.558 5.211 -0.9043 1.1878 -2.9074 30712TIP3 OH248709 10.265 0.355 1.026 -0.4608 0.3442 0.3494 30712TIP3 H148710 10.275 0.366 0.932 -0.8395 -0.6567 0.1833 30712TIP3 H248711 10.318 0.278 1.047 -0.3528 0.5789 0.9663 30713TIP3 OH248712 6.061 3.902 10.566 0.0709 0.3189 0.2967 30713TIP3 H148713 6.138 3.852 10.542 0.4044 1.0755 -0.2560 30713TIP3 H248714 6.086 3.994 10.552 -0.3475 0.6908 1.7478 30714TIP3 OH248715 2.844 2.731 0.758 -0.0372 0.5820 0.3320 30714TIP3 H148716 2.840 2.826 0.764 2.5636 0.6700 2.3704 30714TIP3 H248717 2.886 2.703 0.839 -1.3667 -2.4063 0.1436 30715TIP3 OH248718 3.081 7.885 11.716 -0.4706 1.0929 -0.1330 30715TIP3 H148719 3.092 7.872 11.811 -1.0863 1.2414 -0.0379 30715TIP3 H248720 3.139 7.820 11.676 0.0870 1.2858 0.3467 30716TIP3 OH248721 9.304 4.936 4.553 0.1014 -0.2977 -0.2936 30716TIP3 H148722 9.211 4.956 4.543 -0.2513 -0.9727 1.2158 30716TIP3 H248723 9.305 4.850 4.596 1.4168 -0.1753 -0.0416 30717TIP3 OH248724 8.613 7.124 1.896 -0.2169 -0.1381 0.4787 30717TIP3 H148725 8.701 7.161 1.887 -0.3354 0.1688 0.5556 30717TIP3 H248726 8.554 7.196 1.870 -0.4158 -0.6921 -0.6640 30718TIP3 OH248727 9.351 7.233 11.812 0.5149 0.5420 -0.0920 30718TIP3 H148728 9.359 7.326 11.831 -1.1931 0.9674 -1.2386 30718TIP3 H248729 9.402 7.219 11.733 -1.0217 0.9965 -1.1959 30719TIP3 OH248730 8.465 9.331 4.141 -0.1435 0.2428 0.0574 30719TIP3 H148731 8.470 9.289 4.227 -0.7874 -0.2832 -0.1535 30719TIP3 H248732 8.556 9.336 4.111 -0.1124 -2.2524 -0.5061 30720TIP3 OH248733 7.356 9.553 10.469 -0.4258 -0.3468 0.2124 30720TIP3 H148734 7.449 9.555 10.492 -0.3287 -0.3691 -0.1649 30720TIP3 H248735 7.342 9.635 10.421 -1.0479 0.5971 1.9205 30721TIP3 OH248736 11.303 0.907 1.333 -0.6565 0.1273 0.2361 30721TIP3 H148737 11.358 0.985 1.330 -1.8491 0.9770 -0.2941 30721TIP3 H248738 11.324 0.867 1.418 0.3544 0.7188 0.2859 30722TIP3 OH248739 2.713 5.547 4.051 -0.1227 -0.2029 -0.3027 30722TIP3 H148740 2.708 5.535 4.146 -0.0763 1.4885 -0.0550 30722TIP3 H248741 2.735 5.460 4.016 -2.0906 -1.3204 1.0537 30723TIP3 OH248742 2.975 11.327 4.396 0.3321 -0.4608 0.1744 30723TIP3 H148743 2.968 11.336 4.491 2.5543 -1.9793 0.5465 30723TIP3 H248744 3.041 11.259 4.382 0.2563 -0.1196 -2.4699 30724TIP3 OH248745 7.428 7.686 1.537 0.1868 0.1950 -0.4651 30724TIP3 H148746 7.495 7.617 1.534 -0.0197 -0.0652 0.7245 30724TIP3 H248747 7.457 7.745 1.606 -2.3137 -1.5510 2.2754 30725TIP3 OH248748 5.126 6.121 1.104 -0.1914 0.2432 0.4917 30725TIP3 H148749 5.208 6.169 1.109 0.1377 -0.3193 0.6169 30725TIP3 H248750 5.081 6.158 1.028 -0.2079 1.1418 0.9350 30726TIP3 OH248751 9.279 4.772 0.204 -0.5304 -0.0073 -0.1151 30726TIP3 H148752 9.234 4.842 0.158 -0.0402 0.8086 0.6115 30726TIP3 H248753 9.227 4.694 0.187 -0.7434 0.4094 -1.4402 30727TIP3 OH248754 7.061 11.158 12.532 0.2942 -0.3998 -0.3229 30727TIP3 H148755 7.093 11.221 12.596 -1.6607 1.3702 -0.9707 30727TIP3 H248756 7.133 11.149 12.469 0.7732 0.9030 0.0058 30728TIP3 OH248757 7.538 10.663 8.963 0.0110 -0.3899 -0.0575 30728TIP3 H148758 7.482 10.631 9.034 0.0027 2.2737 1.2959 30728TIP3 H248759 7.626 10.665 9.001 0.4235 -1.1140 -0.9402 30729TIP3 OH248760 9.833 4.317 4.986 0.3967 -0.2698 0.0677 30729TIP3 H148761 9.876 4.349 4.907 -1.2337 -0.7380 -1.0553 30729TIP3 H248762 9.768 4.383 5.007 -0.0038 -0.7343 0.3085 30730TIP3 OH248763 2.271 11.100 12.365 -0.5780 0.1691 -0.0453 30730TIP3 H148764 2.219 11.168 12.408 0.2544 1.0012 -0.3226 30730TIP3 H248765 2.307 11.143 12.287 1.9561 0.1743 1.0481 30731TIP3 OH248766 4.098 9.009 12.845 -0.2627 0.6558 0.4554 30731TIP3 H148767 4.108 8.953 12.923 0.9746 -0.1455 -0.2428 30731TIP3 H248768 4.024 8.971 12.798 0.7118 -0.6104 -0.1371 30732TIP3 OH248769 9.355 2.312 1.914 0.1014 0.2651 0.0331 30732TIP3 H148770 9.343 2.222 1.943 -2.5258 0.4385 -0.2933 30732TIP3 H248771 9.278 2.331 1.860 1.1052 2.3742 -0.7996 30733TIP3 OH248772 0.925 1.532 3.973 -0.2732 -0.1380 0.2311 30733TIP3 H148773 0.985 1.599 4.007 2.4670 -2.8263 1.1930 30733TIP3 H248774 0.947 1.526 3.880 0.4436 -0.5306 0.4111 30734TIP3 OH248775 4.498 4.584 3.964 -0.2807 -0.1978 0.7298 30734TIP3 H148776 4.473 4.554 4.051 0.1237 0.3083 1.0239 30734TIP3 H248777 4.546 4.665 3.979 2.4648 -1.6434 0.2907 30735TIP3 OH248778 9.380 6.868 3.660 -1.0822 -0.0467 0.1135 30735TIP3 H148779 9.385 6.824 3.575 0.5255 -0.3527 0.3355 30735TIP3 H248780 9.458 6.838 3.707 -0.7976 1.7946 0.8812 30736TIP3 OH248781 4.627 1.857 1.893 -0.3082 -0.2233 -0.5502 30736TIP3 H148782 4.652 1.925 1.830 -0.1145 0.3672 0.1497 30736TIP3 H248783 4.635 1.899 1.978 -2.1489 -0.5148 -0.2017 30737TIP3 OH248784 5.961 4.314 11.365 0.3138 0.3234 0.0294 30737TIP3 H148785 5.980 4.403 11.395 2.4251 -0.0870 0.0581 30737TIP3 H248786 5.901 4.326 11.291 0.1127 1.7229 0.3911 30738TIP3 OH248787 9.913 4.912 1.070 0.2608 0.3496 0.0970 30738TIP3 H148788 9.897 4.960 1.151 -0.0176 0.9002 -0.2755 30738TIP3 H248789 9.827 4.882 1.042 0.6055 -2.0075 1.2833 30739TIP3 OH248790 8.609 6.768 2.277 0.8203 -0.1644 -0.0516 30739TIP3 H148791 8.570 6.790 2.193 0.1783 -0.5140 0.1478 30739TIP3 H248792 8.620 6.852 2.322 1.6680 0.0789 -0.6841 30740TIP3 OH248793 9.951 10.325 12.763 0.0985 -0.1928 0.2456 30740TIP3 H148794 9.919 10.336 12.674 -0.0395 0.0518 0.3221 30740TIP3 H248795 9.896 10.384 12.815 0.2672 -0.2328 0.4702 30741TIP3 OH248796 2.364 0.885 2.715 -0.0011 0.2236 0.0647 30741TIP3 H148797 2.347 0.973 2.749 3.7930 1.1114 0.2022 30741TIP3 H248798 2.452 0.864 2.748 -0.1546 -2.9913 -1.2366 30742TIP3 OH248799 8.541 0.317 2.152 0.0327 -0.0425 -0.4488 30742TIP3 H148800 8.563 0.323 2.245 -0.7323 0.2002 -0.2753 30742TIP3 H248801 8.445 0.325 2.150 -0.0704 -1.2132 -1.1568 30743TIP3 OH248802 9.582 7.190 9.176 -0.1464 0.1375 0.8704 30743TIP3 H148803 9.662 7.174 9.226 -0.4992 -0.2687 1.3015 30743TIP3 H248804 9.596 7.142 9.094 -0.1091 -0.2525 1.1020 30744TIP3 OH248805 5.004 9.205 1.170 0.0530 -0.0173 -0.8944 30744TIP3 H148806 5.081 9.154 1.147 1.1056 0.6914 0.8124 30744TIP3 H248807 5.039 9.291 1.195 -1.3074 0.4105 -0.3493 30745TIP3 OH248808 3.350 2.945 2.931 0.2356 -0.1622 0.3880 30745TIP3 H148809 3.289 2.898 2.988 1.3195 -0.2443 1.5093 30745TIP3 H248810 3.436 2.914 2.956 0.7521 -0.3109 -1.4208 30746TIP3 OH248811 4.998 9.526 0.007 0.1269 -0.0772 0.0982 30746TIP3 H148812 5.026 9.587 0.076 -0.9093 -0.1722 0.6113 30746TIP3 H248813 4.933 9.575 -0.044 0.5707 -0.1558 -0.5606 30747TIP3 OH248814 7.273 9.885 1.494 0.1331 -0.6532 0.0441 30747TIP3 H148815 7.185 9.855 1.468 -0.6319 0.7649 0.8566 30747TIP3 H248816 7.275 9.873 1.589 0.9977 -1.0669 -0.0192 30748TIP3 OH248817 8.146 3.359 2.958 -0.2245 -0.4428 0.2355 30748TIP3 H148818 8.079 3.342 3.024 0.2693 0.8771 1.1074 30748TIP3 H248819 8.211 3.412 3.003 -0.7904 2.1738 -1.8114 30749TIP3 OH248820 8.471 1.919 12.830 0.2189 0.2217 0.5663 30749TIP3 H148821 8.524 1.940 12.754 -0.5311 -2.2734 -0.7508 30749TIP3 H248822 8.382 1.946 12.807 0.1757 0.4968 1.0324 30750TIP3 OH248823 7.462 8.422 1.620 0.3115 0.1564 -0.4862 30750TIP3 H148824 7.478 8.441 1.713 0.1124 2.3319 -0.8546 30750TIP3 H248825 7.540 8.455 1.575 -0.4428 0.9405 -1.2587 30751TIP3 OH248826 1.132 10.468 11.973 0.4639 0.6923 0.1529 30751TIP3 H148827 1.169 10.524 12.042 1.6175 0.9080 -0.6148 30751TIP3 H248828 1.202 10.461 11.908 -0.3236 -0.1607 -0.6255 30752TIP3 OH248829 6.003 11.188 13.230 0.7068 -0.1320 0.2907 30752TIP3 H148830 5.948 11.263 13.206 0.1640 -0.8802 -0.8868 30752TIP3 H248831 5.951 11.111 13.207 1.7621 -0.8683 0.2844 30753TIP3 OH248832 8.886 5.332 2.037 -0.2433 -0.6805 -0.1035 30753TIP3 H148833 8.934 5.249 2.033 -1.0535 -1.1595 -0.0918 30753TIP3 H248834 8.795 5.308 2.018 -0.2174 0.4609 -1.8904 30754TIP3 OH248835 7.100 2.209 11.540 0.2806 -0.2150 0.0298 30754TIP3 H148836 7.030 2.256 11.494 1.5874 -0.5179 -2.3949 30754TIP3 H248837 7.081 2.117 11.523 1.4684 -0.2870 -1.0446 30755TIP3 OH248838 4.270 5.509 0.174 0.0771 -0.0675 -0.3091 30755TIP3 H148839 4.292 5.508 0.081 1.8427 0.6011 0.0621 30755TIP3 H248840 4.284 5.419 0.203 1.1537 0.0718 -0.3619 30756TIP3 OH248841 6.310 2.759 4.427 -0.0705 -0.1780 0.1715 30756TIP3 H148842 6.249 2.751 4.500 -1.4058 -2.9517 -1.1004 30756TIP3 H248843 6.369 2.684 4.436 0.0115 -0.3301 -1.2921 30757TIP3 OH248844 8.098 9.048 3.082 0.3309 0.6626 0.3980 30757TIP3 H148845 8.050 8.988 3.025 -0.4345 -0.1283 1.8212 30757TIP3 H248846 8.078 9.018 3.170 0.3585 2.7119 1.1460 30758TIP3 OH248847 8.074 6.422 0.844 0.0706 0.6662 0.0328 30758TIP3 H148848 7.994 6.433 0.793 -0.9697 -0.2033 1.3847 30758TIP3 H248849 8.139 6.477 0.800 -1.6274 2.4964 -0.3198 30759TIP3 OH248850 1.924 5.888 2.897 -0.1488 -0.2294 -0.1117 30759TIP3 H148851 1.842 5.926 2.929 -0.1005 0.5212 -0.8337 30759TIP3 H248852 1.916 5.892 2.801 0.9776 0.3980 -0.1937 30760TIP3 OH248853 8.580 0.295 12.319 0.1418 0.0829 0.3820 30760TIP3 H148854 8.511 0.322 12.379 1.0429 0.2612 1.3716 30760TIP3 H248855 8.611 0.376 12.279 -2.2056 -0.2460 -2.3753 30761TIP3 OH248856 2.426 4.408 2.806 -0.5838 0.0018 0.1757 30761TIP3 H148857 2.389 4.388 2.720 -0.5712 -0.4824 0.2777 30761TIP3 H248858 2.378 4.351 2.866 -0.5800 0.3225 0.4890 30762TIP3 OH248859 7.455 6.726 13.369 -0.1181 0.2894 0.8404 30762TIP3 H148860 7.453 6.821 13.364 -1.6480 0.4124 2.6343 30762TIP3 H248861 7.530 6.700 13.315 -1.9843 2.2175 -3.0573 30763TIP3 OH248862 6.775 4.276 0.218 -0.0057 0.4510 -0.1774 30763TIP3 H148863 6.780 4.183 0.242 0.6227 0.2479 -1.0422 30763TIP3 H248864 6.795 4.322 0.299 -0.3550 -0.1664 0.2718 30764TIP3 OH248865 8.418 3.115 2.973 0.1046 -0.3554 -0.7682 30764TIP3 H148866 8.333 3.129 2.932 0.0850 -0.1904 -0.6703 30764TIP3 H248867 8.481 3.153 2.911 0.0112 0.6790 -0.2504 30765TIP3 OH248868 6.912 6.274 0.999 -0.5880 -0.3067 -0.0973 30765TIP3 H148869 6.901 6.206 0.933 -0.3359 0.5792 -1.0816 30765TIP3 H248870 6.890 6.231 1.082 0.2545 -1.7776 -0.5952 30766TIP3 OH248871 0.807 8.399 13.534 -1.0773 -0.3122 -0.0281 30766TIP3 H148872 0.729 8.426 13.582 -0.9329 0.1710 -0.0531 30766TIP3 H248873 0.778 8.327 13.479 -1.8137 0.6753 -0.9831 30767TIP3 OH248874 8.600 7.143 3.158 0.1283 -0.1985 0.0256 30767TIP3 H148875 8.661 7.070 3.174 0.5111 0.2465 0.6521 30767TIP3 H248876 8.588 7.143 3.063 -1.1542 -2.0878 0.1316 30768TIP3 OH248877 7.243 5.742 1.630 0.6538 0.3473 -0.2679 30768TIP3 H148878 7.337 5.756 1.637 0.6976 0.8865 -1.6050 30768TIP3 H248879 7.231 5.690 1.551 -0.1362 -0.2597 0.2285 30769TIP3 OH248880 6.539 2.730 10.477 0.0472 0.0716 -0.0436 30769TIP3 H148881 6.561 2.688 10.394 -0.6529 -0.2735 -0.0624 30769TIP3 H248882 6.607 2.701 10.537 -0.0974 -0.6154 -0.2050 30770TIP3 OH248883 9.661 1.100 1.807 0.0608 0.0897 -0.5168 30770TIP3 H148884 9.689 1.146 1.886 2.8749 -0.8513 -0.8560 30770TIP3 H248885 9.629 1.016 1.838 1.6948 -0.5048 -0.3572 30771TIP3 OH248886 9.897 7.922 0.640 0.4500 0.4751 -0.6786 30771TIP3 H148887 9.840 7.919 0.563 2.0892 0.7094 -1.9669 30771TIP3 H248888 9.984 7.903 0.606 0.9689 -1.5104 1.4620 30772TIP3 OH248889 0.833 3.875 3.611 0.6959 -0.2373 -0.4703 30772TIP3 H148890 0.914 3.893 3.564 0.4483 -0.3574 -0.9473 30772TIP3 H248891 0.843 3.785 3.643 1.2481 0.1570 0.5096 30773TIP3 OH248892 0.835 9.285 0.410 0.5602 -0.1753 0.1276 30773TIP3 H148893 0.777 9.303 0.336 1.2438 -1.3354 -0.7284 30773TIP3 H248894 0.905 9.232 0.373 1.0122 -0.6414 1.5776 30774TIP3 OH248895 8.575 1.865 3.429 -0.0976 -0.9713 0.5136 30774TIP3 H148896 8.580 1.961 3.434 1.6677 -1.0857 2.7303 30774TIP3 H248897 8.481 1.846 3.425 -0.4635 0.8545 -0.3235 30775TIP3 OH248898 3.718 7.761 2.285 -0.3978 -0.7545 -0.3224 30775TIP3 H148899 3.735 7.826 2.354 1.4853 -1.6407 0.1151 30775TIP3 H248900 3.623 7.749 2.286 -0.8767 2.2058 -0.6401 30776TIP3 OH248901 7.304 1.990 0.304 -0.3477 -0.3426 0.5511 30776TIP3 H148902 7.312 1.912 0.250 -1.3753 0.7555 -1.3106 30776TIP3 H248903 7.268 2.056 0.245 -0.5836 1.2283 2.3516 30777TIP3 OH248904 9.071 1.687 3.023 0.5891 0.1538 -0.4468 30777TIP3 H148905 8.978 1.663 3.022 0.6536 -0.1924 -2.1464 30777TIP3 H248906 9.116 1.605 3.046 0.5430 -0.1722 -1.4395 30778TIP3 OH248907 1.516 8.797 12.480 -0.0502 0.0927 -0.4707 30778TIP3 H148908 1.456 8.796 12.555 -0.0028 -0.8541 -0.4261 30778TIP3 H248909 1.460 8.780 12.405 0.2799 -2.1506 -0.2904 30779TIP3 OH248910 10.708 6.622 5.041 -0.1856 -0.1724 -0.1431 30779TIP3 H148911 10.787 6.615 5.094 -0.0172 3.2926 0.3098 30779TIP3 H248912 10.651 6.552 5.073 2.5947 -2.7758 -0.4738 30780TIP3 OH248913 2.800 8.481 1.494 -0.2006 -0.0154 0.0835 30780TIP3 H148914 2.815 8.439 1.579 -1.1081 -3.4443 -1.2922 30780TIP3 H248915 2.707 8.469 1.477 -0.2792 1.6723 -0.9645 30781TIP3 OH248916 8.819 6.711 10.226 0.2473 -0.2891 -0.2586 30781TIP3 H148917 8.775 6.734 10.144 0.5489 0.3852 -0.2339 30781TIP3 H248918 8.758 6.652 10.270 -1.0532 1.3599 0.2125 30782TIP3 OH248919 10.131 6.627 3.991 0.0524 -0.5343 0.3260 30782TIP3 H148920 10.038 6.637 3.972 0.4333 0.1345 -1.4029 30782TIP3 H248921 10.137 6.547 4.043 -1.1908 -2.5030 -2.3285 30783TIP3 OH248922 1.093 11.328 2.466 0.1253 -1.1296 0.1309 30783TIP3 H148923 1.119 11.404 2.518 0.6320 -0.8119 -0.5726 30783TIP3 H248924 1.160 11.262 2.485 -0.1352 -1.2889 0.4945 30784TIP3 OH248925 7.209 8.023 4.044 0.0123 0.7585 0.1511 30784TIP3 H148926 7.300 8.049 4.029 -0.4186 1.9236 -0.6485 30784TIP3 H248927 7.158 8.099 4.017 -1.2695 -0.3883 -0.8070 30785TIP3 OH248928 3.521 6.633 12.159 0.1193 -0.1698 -0.3043 30785TIP3 H148929 3.598 6.655 12.107 2.0559 -1.3958 1.8636 30785TIP3 H248930 3.504 6.541 12.138 -0.3909 -0.0759 -0.3155 30786TIP3 OH248931 8.039 7.260 13.462 0.2075 -0.4678 -0.2661 30786TIP3 H148932 8.080 7.346 13.450 -1.0571 0.0281 -1.2320 30786TIP3 H248933 8.022 7.229 13.374 -0.4802 -1.1639 0.1020 30787TIP3 OH248934 8.891 6.961 3.004 0.3084 -0.3205 0.4360 30787TIP3 H148935 8.796 6.957 2.993 0.2921 -2.9492 0.9227 30787TIP3 H248936 8.911 6.890 3.065 2.5490 0.5199 0.7604 30788TIP3 OH248937 3.091 7.046 13.609 0.3100 0.0886 -0.1466 30788TIP3 H148938 3.129 7.011 13.529 0.4356 -0.2703 0.0687 30788TIP3 H248939 3.114 7.139 13.608 -0.6401 0.3231 -1.0790 30789TIP3 OH248940 3.802 7.720 8.861 0.1852 0.0765 0.4133 30789TIP3 H148941 3.893 7.722 8.892 0.7664 -0.7324 -1.1332 30789TIP3 H248942 3.773 7.811 8.867 1.1175 0.3604 0.8470 30790TIP3 OH248943 5.982 5.910 2.215 0.1212 -0.1777 -0.1094 30790TIP3 H148944 5.925 5.847 2.259 1.2736 -1.6379 -0.6110 30790TIP3 H248945 5.950 5.995 2.243 -0.9955 -0.9985 1.2394 30791TIP3 OH248946 1.591 7.747 12.027 -0.4326 -0.2804 -0.0048 30791TIP3 H148947 1.684 7.765 12.039 -0.4558 -0.8357 1.0962 30791TIP3 H248948 1.587 7.656 11.997 -0.6664 -0.5686 0.8823 30792TIP3 OH248949 9.361 4.342 3.626 -0.3870 -0.0234 0.6393 30792TIP3 H148950 9.297 4.316 3.559 1.3849 -0.3866 -1.0250 30792TIP3 H248951 9.343 4.284 3.700 0.2699 -2.6763 -1.1275 30793TIP3 OH248952 8.602 2.079 0.886 -0.3292 0.1687 -0.3845 30793TIP3 H148953 8.533 2.139 0.912 -0.2272 -0.2348 0.8929 30793TIP3 H248954 8.557 2.004 0.848 -0.6713 -0.4178 1.1104 30794TIP3 OH248955 8.601 3.514 1.980 -0.0044 -0.3156 -0.2365 30794TIP3 H148956 8.660 3.445 2.008 -0.4849 -0.5568 0.2027 30794TIP3 H248957 8.612 3.584 2.045 -0.8657 -0.7356 0.3890 30795TIP3 OH248958 7.631 6.595 9.505 -0.1213 -0.0073 0.0275 30795TIP3 H148959 7.605 6.520 9.453 -0.9514 0.0672 0.3210 30795TIP3 H248960 7.679 6.651 9.444 -0.9664 0.0239 -0.6250 30796TIP3 OH248961 8.589 1.705 11.913 -0.1850 -0.5363 0.4767 30796TIP3 H148962 8.640 1.628 11.936 -2.1767 -2.2363 -0.4973 30796TIP3 H248963 8.641 1.749 11.845 0.8499 -1.1449 0.8581 30797TIP3 OH248964 2.219 8.773 0.345 0.4440 -0.0784 -0.3338 30797TIP3 H148965 2.221 8.858 0.302 -1.1015 0.0307 -0.2276 30797TIP3 H248966 2.221 8.794 0.439 -1.6744 -0.0422 -0.2593 30798TIP3 OH248967 8.645 7.671 3.260 0.0523 -0.6677 -0.0944 30798TIP3 H148968 8.738 7.693 3.255 -0.4882 2.2586 0.7630 30798TIP3 H248969 8.610 7.732 3.324 -2.2842 -2.5498 0.5510 30799TIP3 OH248970 1.032 6.236 4.431 -0.2352 0.0052 -0.0041 30799TIP3 H148971 1.125 6.257 4.420 -0.6386 1.3598 -1.1429 30799TIP3 H248972 1.021 6.151 4.389 0.7629 -0.9279 1.5268 30800TIP3 OH248973 10.242 1.634 1.715 0.0085 -0.2363 0.5372 30800TIP3 H148974 10.172 1.590 1.762 -0.9349 2.6916 2.1171 30800TIP3 H248975 10.200 1.668 1.636 0.9604 -2.7967 -1.2028 30801TIP3 OH248976 9.603 1.840 4.321 0.1260 0.0770 -0.8263 30801TIP3 H148977 9.537 1.818 4.386 1.7534 -0.1684 0.8245 30801TIP3 H248978 9.657 1.907 4.362 3.4260 -2.6172 -0.2925 30802TIP3 OH248979 7.027 8.062 10.039 -0.3735 -0.0484 0.1376 30802TIP3 H148980 7.003 8.124 10.109 -2.3854 0.9879 -1.3722 30802TIP3 H248981 7.102 8.103 9.997 1.3864 -1.0741 2.1041 30803TIP3 OH248982 5.619 5.470 4.394 0.6934 0.1050 0.1333 30803TIP3 H148983 5.604 5.419 4.474 0.7670 1.2112 0.8899 30803TIP3 H248984 5.542 5.453 4.340 1.5596 -2.2343 -0.4714 30804TIP3 OH248985 3.430 9.712 9.912 -0.1746 0.7924 -0.1879 30804TIP3 H148986 3.457 9.674 9.995 -0.7950 -0.3978 -0.5084 30804TIP3 H248987 3.349 9.759 9.933 0.2795 1.4704 0.0913 30805TIP3 OH248988 8.639 1.960 0.600 -0.0076 0.1593 -0.6438 30805TIP3 H148989 8.570 1.917 0.651 -2.9047 2.4270 -2.3218 30805TIP3 H248990 8.633 2.052 0.625 0.7896 0.7835 -2.5779 30806TIP3 OH248991 9.020 5.428 0.920 -0.2046 0.4380 -0.2440 30806TIP3 H148992 8.936 5.472 0.905 0.3534 1.7022 0.2421 30806TIP3 H248993 9.068 5.486 0.979 0.4401 -0.9864 0.7149 30807TIP3 OH248994 2.478 3.928 5.064 0.8444 0.2216 0.1683 30807TIP3 H148995 2.568 3.901 5.078 0.6610 -0.2792 0.4199 30807TIP3 H248996 2.429 3.845 5.056 0.1147 0.4477 1.9215 30808TIP3 OH248997 0.510 2.587 13.024 -0.2373 0.4349 0.2719 30808TIP3 H148998 0.417 2.597 13.004 -0.0548 0.3894 -0.6135 30808TIP3 H248999 0.546 2.675 13.011 -0.0264 0.2964 -0.0639 30809TIP3 OH249000 3.098 7.916 13.097 0.0912 0.4601 -0.2288 30809TIP3 H149001 3.083 7.915 13.192 -0.3225 0.3747 -0.2951 30809TIP3 H249002 3.174 7.859 13.084 0.4348 0.8338 0.0980 30810TIP3 OH249003 2.984 11.392 4.989 0.3827 0.2273 0.4396 30810TIP3 H149004 2.991 11.487 5.003 -1.3004 0.3486 0.7552 30810TIP3 H249005 3.068 11.367 4.952 2.0497 1.3102 3.1485 30811TIP3 OH249006 7.258 7.163 2.357 -0.1435 -0.3353 -1.0465 30811TIP3 H149007 7.235 7.132 2.270 0.1072 -0.9588 -0.8905 30811TIP3 H249008 7.181 7.210 2.387 -0.9309 -1.7076 -0.8548 30812TIP3 OH249009 2.393 6.642 0.262 -0.3107 0.0444 0.2785 30812TIP3 H149010 2.456 6.570 0.272 2.3597 2.1549 -0.0501 30812TIP3 H249011 2.347 6.646 0.346 1.5251 -0.2967 1.3502 30813TIP3 OH249012 8.718 4.876 4.402 0.1289 -0.2021 0.1926 30813TIP3 H149013 8.758 4.904 4.484 0.3706 0.7271 -0.2332 30813TIP3 H249014 8.640 4.827 4.429 1.3326 -1.7346 1.0236 30814TIP3 OH249015 1.251 10.200 2.512 -0.5703 -0.1929 -0.6847 30814TIP3 H149016 1.188 10.251 2.562 -0.7316 -0.8066 -0.2515 30814TIP3 H249017 1.318 10.263 2.487 -1.2824 0.4389 -1.0381 30815TIP3 OH249018 6.055 2.317 13.567 0.2632 -0.0036 -0.0964 30815TIP3 H149019 6.090 2.405 13.550 0.4865 -0.3404 -1.4756 30815TIP3 H249020 6.073 2.268 13.486 -2.0562 -0.6197 -0.2968 30816TIP3 OH249021 7.517 7.759 11.979 -0.0219 -0.2181 -0.5982 30816TIP3 H149022 7.436 7.807 11.990 0.8371 1.1268 0.0191 30816TIP3 H249023 7.513 7.689 12.044 0.1165 0.9769 0.7508 30817TIP3 OH249024 0.807 4.970 4.317 -0.2459 -0.4418 -0.4781 30817TIP3 H149025 0.817 4.925 4.400 0.8922 0.4791 -0.0846 30817TIP3 H249026 0.889 4.955 4.271 -0.4776 -0.1153 -1.0129 30818TIP3 OH249027 10.132 5.935 1.970 -0.2693 0.2714 -0.3965 30818TIP3 H149028 10.052 5.885 1.951 -1.4027 2.0462 -0.4807 30818TIP3 H249029 10.137 5.939 2.065 -0.2544 0.1281 -0.3913 30819TIP3 OH249030 2.490 6.478 2.810 0.9693 0.0512 -0.5795 30819TIP3 H149031 2.462 6.557 2.856 -0.9185 -0.0670 -1.4316 30819TIP3 H249032 2.582 6.494 2.788 0.4506 2.3012 -1.3558 30820TIP3 OH249033 7.326 0.956 3.252 0.3560 0.0560 0.3696 30820TIP3 H149034 7.381 0.903 3.192 -0.2864 0.1617 -0.3261 30820TIP3 H249035 7.295 1.028 3.198 -2.7027 -1.4370 -0.0719 30821TIP3 OH249036 4.202 1.037 3.997 0.2704 0.1898 -0.1634 30821TIP3 H149037 4.198 1.034 3.902 -3.9629 0.2533 -0.2127 30821TIP3 H249038 4.228 0.948 4.023 1.8350 0.2821 -1.3170 30822TIP3 OH249039 3.346 1.190 12.863 0.3413 -0.1301 0.0385 30822TIP3 H149040 3.306 1.108 12.893 1.2956 -0.1638 1.3270 30822TIP3 H249041 3.272 1.247 12.843 -0.3537 -0.5639 1.2565 30823TIP3 OH249042 1.029 4.641 3.464 0.3168 -0.1230 0.3920 30823TIP3 H149043 0.995 4.553 3.448 0.6580 -0.0780 -0.6625 30823TIP3 H249044 1.085 4.632 3.541 -0.8010 -0.5148 1.1860 30824TIP3 OH249045 0.636 8.900 0.804 -0.0328 0.2484 0.4765 30824TIP3 H149046 0.600 8.817 0.771 -1.2378 0.5848 0.8822 30824TIP3 H249047 0.599 8.966 0.745 -0.8380 0.6946 1.4634 30825TIP3 OH249048 9.070 10.042 1.873 -0.0287 -0.0095 -0.5841 30825TIP3 H149049 9.089 10.121 1.823 -0.6102 0.3904 -0.1958 30825TIP3 H249050 8.988 10.062 1.919 -0.2545 -0.8870 -0.5819 30826TIP3 OH249051 1.004 4.278 4.751 0.6268 -0.3098 0.2923 30826TIP3 H149052 0.943 4.208 4.728 -0.4542 0.7338 -0.1149 30826TIP3 H249053 1.053 4.295 4.671 0.5071 -0.2230 0.2379 30827TIP3 OH249054 8.910 2.482 4.906 0.6357 0.0098 -0.0084 30827TIP3 H149055 8.852 2.433 4.847 0.8488 -1.1214 0.7104 30827TIP3 H249056 8.859 2.494 4.986 0.8120 0.4312 0.0450 30828TIP3 OH249057 2.236 4.463 1.557 0.5668 -0.4674 -0.7653 30828TIP3 H149058 2.150 4.423 1.569 0.0674 0.3411 -1.4987 30828TIP3 H249059 2.287 4.397 1.511 0.0624 -0.6209 -1.1123 30829TIP3 OH249060 10.806 5.363 2.133 -0.5227 0.0044 0.0294 30829TIP3 H149061 10.863 5.371 2.056 0.7638 -0.5238 0.8949 30829TIP3 H249062 10.849 5.417 2.200 -1.2707 -0.0741 0.5823 30830TIP3 OH249063 10.233 8.336 10.950 -0.2074 -0.2492 0.1917 30830TIP3 H149064 10.208 8.312 10.861 0.6401 1.8332 -0.6745 30830TIP3 H249065 10.260 8.253 10.990 -1.7291 -1.4279 -1.0577 30831TIP3 OH249066 2.486 7.999 10.503 -0.1866 0.6010 0.5557 30831TIP3 H149067 2.436 7.982 10.582 2.6258 -2.5240 1.8879 30831TIP3 H249068 2.551 8.065 10.528 -0.2580 0.7412 0.3798 30832TIP3 OH249069 9.147 5.979 0.959 0.4605 -0.0507 0.2807 30832TIP3 H149070 9.070 6.033 0.978 0.1861 -0.8366 1.5779 30832TIP3 H249071 9.219 6.023 1.004 0.3030 -0.5535 1.0449 30833TIP3 OH249072 10.817 6.942 12.625 0.0363 0.1773 0.0988 30833TIP3 H149073 10.775 6.981 12.549 -1.3970 -3.5487 -1.2552 30833TIP3 H249074 10.778 6.988 12.700 -0.7879 1.8937 -1.2951 30834TIP3 OH249075 11.639 4.831 1.368 -0.1514 -0.0890 -0.3249 30834TIP3 H149076 11.582 4.860 1.440 0.4864 0.1662 0.0870 30834TIP3 H249077 11.579 4.789 1.306 -0.8365 0.4414 -0.0473 30835TIP3 OH249078 11.353 8.646 1.215 -0.6700 -0.2449 -0.1201 30835TIP3 H149079 11.377 8.706 1.144 -1.7414 0.1245 -0.1888 30835TIP3 H249080 11.258 8.637 1.207 -0.7498 -0.4967 1.0428 30836TIP3 OH249081 9.390 3.914 10.828 0.2850 -0.6676 -0.2800 30836TIP3 H149082 9.414 3.970 10.753 1.0615 -0.0970 0.3743 30836TIP3 H249083 9.453 3.938 10.896 -0.6332 -0.9196 0.6806 30837TIP3 OH249084 7.143 7.086 3.964 -0.7684 0.1014 0.0400 30837TIP3 H149085 7.209 7.141 4.006 -1.5334 2.5171 -1.7095 30837TIP3 H249086 7.060 7.115 4.002 -1.1171 -0.4333 -0.2984 30838TIP3 OH249087 5.065 1.411 3.238 0.1109 0.2188 0.2897 30838TIP3 H149088 4.994 1.448 3.186 0.2432 0.5551 0.3431 30838TIP3 H249089 5.021 1.356 3.304 -0.1142 0.6457 0.4983 30839TIP3 OH249090 3.173 2.409 2.151 -0.7579 -0.3750 -0.1093 30839TIP3 H149091 3.178 2.378 2.241 1.8411 -1.7110 -0.5932 30839TIP3 H249092 3.107 2.479 2.152 0.6833 1.1515 3.2776 30840TIP3 OH249093 6.610 1.686 1.067 0.2459 0.1672 -0.6279 30840TIP3 H149094 6.609 1.608 1.012 -0.6605 0.8814 -1.6641 30840TIP3 H249095 6.568 1.658 1.149 -0.5488 -0.3117 -1.1853 30841TIP3 OH249096 8.697 4.894 2.341 0.2718 -0.2456 -0.2505 30841TIP3 H149097 8.666 4.901 2.251 -1.0223 -1.8762 0.0162 30841TIP3 H249098 8.770 4.832 2.337 0.2331 -0.2965 -0.1984 30842TIP3 OH249099 10.037 6.374 13.413 -0.4433 -0.4144 -0.0517 30842TIP3 H149100 10.057 6.283 13.389 -0.2055 -0.8330 1.5797 30842TIP3 H249101 10.050 6.424 13.332 -0.0115 -1.7523 -0.8385 30843TIP3 OH249102 9.128 9.702 1.102 -0.6272 0.4723 0.2031 30843TIP3 H149103 9.101 9.618 1.064 1.4686 0.2811 -1.0277 30843TIP3 H249104 9.134 9.685 1.196 -0.3818 -0.7277 -0.0087 30844TIP3 OH249105 6.665 4.261 1.053 -0.0514 0.2250 -0.2636 30844TIP3 H149106 6.591 4.320 1.037 -0.5970 -0.3610 0.0546 30844TIP3 H249107 6.742 4.312 1.028 -0.5666 0.8184 -0.6760 30845TIP3 OH249108 9.349 8.288 0.110 -0.6902 0.3268 -0.5619 30845TIP3 H149109 9.438 8.307 0.139 -0.9640 -1.0742 1.3955 30845TIP3 H249110 9.359 8.216 0.048 -0.2876 1.9497 -2.4855 30846TIP3 OH249111 4.235 3.830 1.873 -0.0496 0.3882 0.7679 30846TIP3 H149112 4.228 3.910 1.821 0.2324 -0.3950 -0.5376 30846TIP3 H249113 4.149 3.821 1.915 -1.0922 -0.0325 -1.2735 30847TIP3 OH249114 2.311 10.907 13.471 -0.2497 0.1887 0.0085 30847TIP3 H149115 2.313 10.906 13.566 0.5155 -0.1805 -0.0128 30847TIP3 H249116 2.351 10.824 13.444 3.6730 2.0894 -0.6837 30848TIP3 OH249117 10.503 10.493 3.505 0.1475 -0.1651 0.2593 30848TIP3 H149118 10.427 10.446 3.470 -0.1837 -0.6578 1.5883 30848TIP3 H249119 10.501 10.476 3.599 0.8864 1.2899 0.5688 30849TIP3 OH249120 2.890 5.462 9.599 0.0397 0.2048 -0.0868 30849TIP3 H149121 2.798 5.439 9.610 0.2072 0.1607 1.4604 30849TIP3 H249122 2.914 5.507 9.681 1.2920 0.5414 -0.6045 30850TIP3 OH249123 1.251 0.526 2.404 0.1208 -0.0271 -0.7503 30850TIP3 H149124 1.167 0.486 2.385 -0.2938 1.0285 -1.2041 30850TIP3 H249125 1.304 0.455 2.441 -0.4673 -1.0634 -1.8411 30851TIP3 OH249126 1.037 1.799 2.933 0.2539 0.2736 -0.1320 30851TIP3 H149127 0.962 1.815 2.991 1.2971 -0.6765 1.5608 30851TIP3 H249128 1.114 1.814 2.989 1.3142 -0.1200 -1.4422 30852TIP3 OH249129 9.868 4.031 3.607 0.7335 0.3724 -0.0701 30852TIP3 H149130 9.784 3.993 3.581 0.5406 -0.9772 2.2086 30852TIP3 H249131 9.847 4.085 3.684 1.8883 0.3402 0.2851 30853TIP3 OH249132 11.502 9.129 2.504 0.0993 -0.6031 -0.1356 30853TIP3 H149133 11.519 9.063 2.436 -0.3209 -1.4668 0.5661 30853TIP3 H249134 11.573 9.117 2.567 0.2982 -0.0414 -0.2529 30854TIP3 OH249135 2.872 3.349 1.798 -0.3026 0.6859 -0.6155 30854TIP3 H149136 2.843 3.409 1.866 -1.0459 -0.3899 0.0351 30854TIP3 H249137 2.796 3.339 1.740 -0.9269 -1.2202 0.4419 30855TIP3 OH249138 8.831 7.122 11.917 0.7104 0.0445 0.4291 30855TIP3 H149139 8.895 7.052 11.913 -0.1851 -0.7724 -0.0305 30855TIP3 H249140 8.843 7.170 11.834 -1.5482 -2.2320 -1.3968 30856TIP3 OH249141 8.224 4.872 2.990 0.1892 0.1878 -0.1155 30856TIP3 H149142 8.289 4.922 3.040 -1.6774 3.2108 -0.4365 30856TIP3 H249143 8.239 4.781 3.015 1.9711 1.1469 2.8164 30857TIP3 OH249144 -0.026 5.708 3.106 -0.1292 0.0493 0.7245 30857TIP3 H149145 0.022 5.753 3.175 0.9707 1.6336 -0.9985 30857TIP3 H249146 0.008 5.618 3.108 2.0250 0.7989 0.4113 30858TIP3 OH249147 10.195 1.293 3.881 -0.6756 0.4005 -0.1346 30858TIP3 H149148 10.229 1.235 3.949 -1.0201 -0.4023 -0.6311 30858TIP3 H249149 10.178 1.375 3.926 0.2767 0.2737 0.4833 30859TIP3 OH249150 5.876 5.922 10.834 -0.1882 0.0041 -0.1243 30859TIP3 H149151 5.822 5.992 10.797 -2.3564 -1.7914 -0.6097 30859TIP3 H249152 5.882 5.943 10.927 1.1803 2.0012 -0.6132 30860TIP3 OH249153 2.626 8.810 2.193 -0.1680 -0.8012 0.2986 30860TIP3 H149154 2.631 8.864 2.115 -0.1391 -0.0541 0.8113 30860TIP3 H249155 2.716 8.811 2.228 -0.3957 -0.3065 0.8856 30861TIP3 OH249156 10.821 11.117 3.253 -0.4976 -0.4470 -0.2183 30861TIP3 H149157 10.885 11.051 3.279 0.0418 0.1598 0.0105 30861TIP3 H249158 10.839 11.193 3.309 -1.9269 -0.5286 0.4108 30862TIP3 OH249159 5.291 7.803 4.378 0.4787 -0.0217 -0.1474 30862TIP3 H149160 5.254 7.802 4.467 1.2820 0.0720 0.1999 30862TIP3 H249161 5.266 7.888 4.343 0.1200 -0.0745 -0.0229 30863TIP3 OH249162 0.746 2.889 0.429 -0.0629 0.2441 -0.1227 30863TIP3 H149163 0.821 2.831 0.417 -0.7568 -0.7610 0.2991 30863TIP3 H249164 0.759 2.926 0.517 1.1650 1.9507 -0.9441 30864TIP3 OH249165 9.848 0.482 0.435 0.0911 -0.2669 0.1261 30864TIP3 H149166 9.788 0.533 0.381 -0.4371 -0.2105 0.7536 30864TIP3 H249167 9.858 0.400 0.388 -0.2389 -0.1582 -0.1389 30865TIP3 OH249168 3.331 1.049 2.902 0.5488 -0.0647 0.1131 30865TIP3 H149169 3.262 1.106 2.867 1.6130 1.7707 0.8561 30865TIP3 H249170 3.303 0.960 2.878 -2.6493 0.4645 1.3522 30866TIP3 OH249171 7.602 7.342 12.444 -0.0311 -0.0682 0.2229 30866TIP3 H149172 7.620 7.433 12.469 -2.4195 1.0374 -1.6215 30866TIP3 H249173 7.559 7.305 12.521 1.7995 0.0027 1.3411 30867TIP3 OH249174 10.373 2.258 1.780 -0.0292 0.1438 -0.3338 30867TIP3 H149175 10.448 2.310 1.751 0.0198 1.0210 1.2231 30867TIP3 H249176 10.315 2.255 1.704 0.5690 1.3951 -0.8738 30868TIP3 OH249177 5.500 8.665 2.624 0.4926 -0.1455 0.0245 30868TIP3 H149178 5.580 8.670 2.571 0.1827 -1.3858 -0.6064 30868TIP3 H249179 5.430 8.658 2.560 -0.3382 2.5565 0.5083 30869TIP3 OH249180 4.946 2.666 4.118 -0.0962 0.5224 -0.3437 30869TIP3 H149181 5.012 2.731 4.094 -0.2249 0.4899 -0.7829 30869TIP3 H249182 4.894 2.654 4.039 -1.0596 1.0518 0.1883 30870TIP3 OH249183 6.325 6.102 10.107 0.6905 -0.4412 -0.2385 30870TIP3 H149184 6.373 6.086 10.026 0.5992 -1.6314 -0.0807 30870TIP3 H249185 6.318 6.197 10.113 1.5115 -0.3099 -1.1443 30871TIP3 OH249186 3.580 4.280 2.147 -0.2100 -0.3032 0.3338 30871TIP3 H149187 3.582 4.373 2.124 -1.4866 -0.0896 1.0495 30871TIP3 H249188 3.666 4.248 2.119 -0.6974 0.4783 -2.4029 30872TIP3 OH249189 1.213 9.318 3.782 0.0367 -0.5995 0.0954 30872TIP3 H149190 1.289 9.321 3.840 -0.2461 0.9736 0.4389 30872TIP3 H249191 1.159 9.247 3.817 0.8014 -0.9644 0.5555 30873TIP3 OH249192 5.076 7.647 3.961 -0.2389 0.3889 -0.4961 30873TIP3 H149193 5.098 7.737 3.938 -1.5882 1.3766 1.7678 30873TIP3 H249194 5.133 7.626 4.035 1.1187 -1.2148 -1.9169 30874TIP3 OH249195 5.287 4.093 0.991 -0.0434 -0.0256 0.5120 30874TIP3 H149196 5.325 4.006 0.981 0.0493 0.0227 0.4389 30874TIP3 H249197 5.195 4.081 0.969 -0.4778 -0.5081 2.3845 30875TIP3 OH249198 8.343 7.043 11.343 -0.4951 0.2681 0.1145 30875TIP3 H149199 8.259 7.001 11.360 -0.1665 -1.8177 -2.6345 30875TIP3 H249200 8.323 7.135 11.332 -2.8208 -0.4119 -2.3073 30876TIP3 OH249201 9.905 2.360 1.125 0.1508 -0.2623 -0.1901 30876TIP3 H149202 9.904 2.281 1.180 -1.9880 -1.3747 -1.6864 30876TIP3 H249203 9.922 2.328 1.037 -1.0588 0.8778 -0.8752 30877TIP3 OH249204 2.264 9.401 9.672 -0.4019 -0.4460 0.6660 30877TIP3 H149205 2.296 9.311 9.669 -0.1983 -0.3477 -0.7924 30877TIP3 H249206 2.318 9.444 9.738 2.3241 -0.3621 -1.4887 30878TIP3 OH249207 9.492 7.333 2.156 -0.7206 -0.2808 0.3043 30878TIP3 H149208 9.559 7.396 2.131 0.3737 -1.0582 1.1612 30878TIP3 H249209 9.412 7.384 2.162 0.1292 1.0289 0.9376 30879TIP3 OH249210 0.767 4.034 12.750 -0.1388 -0.7079 -0.0166 30879TIP3 H149211 0.697 3.974 12.724 -0.3467 -0.3601 -0.2640 30879TIP3 H249212 0.739 4.119 12.717 0.5304 -0.6120 -0.3430 30880TIP3 OH249213 7.861 2.504 3.900 0.1536 0.1185 -0.3531 30880TIP3 H149214 7.892 2.496 3.810 -1.4995 0.0277 -0.9548 30880TIP3 H249215 7.912 2.576 3.937 -0.1284 1.1197 -1.8272 30881TIP3 OH249216 9.589 10.191 11.627 0.1973 0.3601 0.0077 30881TIP3 H149217 9.658 10.190 11.693 0.6961 0.9762 -0.4992 30881TIP3 H249218 9.613 10.121 11.566 -2.4210 -3.1849 2.5920 30882TIP3 OH249219 1.203 7.867 9.539 0.0315 0.6353 -0.1140 30882TIP3 H149220 1.210 7.887 9.632 0.8032 1.0449 -0.2474 30882TIP3 H249221 1.218 7.773 9.533 -2.3518 0.1703 0.3936 30883TIP3 OH249222 10.243 5.289 1.222 0.3024 0.3895 0.0700 30883TIP3 H149223 10.148 5.291 1.225 0.2136 -1.9280 2.0633 30883TIP3 H249224 10.265 5.282 1.129 -1.5716 -1.0087 -0.3172 30884TIP3 OH249225 9.774 1.294 2.602 0.0792 0.9306 -0.0830 30884TIP3 H149226 9.798 1.361 2.538 -0.1093 1.4093 0.3380 30884TIP3 H249227 9.691 1.325 2.639 -0.6329 -0.1369 -0.7245 30885TIP3 OH249228 10.615 6.579 0.437 0.1292 0.2452 -0.6702 30885TIP3 H149229 10.656 6.515 0.495 1.7244 1.8251 0.0558 30885TIP3 H249230 10.605 6.657 0.491 -1.0082 0.8861 -1.7540 30886TIP3 OH249231 2.161 1.529 4.967 0.1328 0.1997 0.1936 30886TIP3 H149232 2.188 1.598 4.907 0.3796 0.8681 1.0616 30886TIP3 H249233 2.065 1.538 4.973 -0.1564 -1.0996 -1.5655 30887TIP3 OH249234 5.265 6.102 3.192 0.0595 0.8199 0.6640 30887TIP3 H149235 5.359 6.100 3.178 -0.0860 0.5817 -0.3758 30887TIP3 H249236 5.234 6.174 3.137 -0.5934 -0.4315 -0.7093 30888TIP3 OH249237 5.623 7.079 3.928 -0.7884 0.3852 0.2974 30888TIP3 H149238 5.687 7.013 3.900 -1.8001 -0.3554 -0.3444 30888TIP3 H249239 5.648 7.157 3.879 -0.0350 0.2681 0.4767 30889TIP3 OH249240 3.758 7.489 1.493 0.0774 0.5036 -0.9296 30889TIP3 H149241 3.835 7.535 1.459 -0.7519 2.3343 -0.4735 30889TIP3 H249242 3.793 7.412 1.537 1.7313 1.7467 0.0046 30890TIP3 OH249243 9.692 7.610 13.479 0.7756 -0.1241 -0.0002 30890TIP3 H149244 9.721 7.533 13.528 -1.4570 -1.0216 0.0704 30890TIP3 H249245 9.664 7.576 13.394 0.9591 0.8207 -0.4579 30891TIP3 OH249246 10.195 2.703 11.335 -0.2473 -0.0898 0.5175 30891TIP3 H149247 10.225 2.621 11.298 -0.3632 0.9009 -1.9305 30891TIP3 H249248 10.276 2.751 11.356 -0.1865 -0.4873 1.2448 30892TIP3 OH249249 9.343 4.042 10.541 0.4446 0.2144 -0.4912 30892TIP3 H149250 9.252 4.023 10.563 -0.3168 1.3893 -2.3582 30892TIP3 H249251 9.369 3.970 10.484 0.2732 0.4941 -0.9285 30893TIP3 OH249252 2.545 3.476 1.414 0.1840 0.5779 0.1574 30893TIP3 H149253 2.608 3.524 1.361 1.9570 -0.4442 1.2430 30893TIP3 H249254 2.561 3.504 1.504 -0.2774 -0.3661 0.5554 30894TIP3 OH249255 2.745 5.353 4.517 -0.3406 -0.5082 0.4453 30894TIP3 H149256 2.696 5.404 4.582 1.8304 -1.1438 2.7217 30894TIP3 H249257 2.783 5.419 4.458 2.1107 0.6860 3.1108 30895TIP3 OH249258 10.892 2.411 2.391 0.5058 -0.1661 0.1212 30895TIP3 H149259 10.987 2.420 2.406 0.6008 -0.3865 -0.3206 30895TIP3 H249260 10.886 2.353 2.315 0.0352 0.3968 -0.2822 30896TIP3 OH249261 9.735 8.028 0.161 0.0116 0.0644 -0.1118 30896TIP3 H149262 9.643 8.034 0.133 0.4740 1.3548 -1.5021 30896TIP3 H249263 9.776 7.973 0.095 0.2258 -0.6397 0.5950 30897TIP3 OH249264 3.672 6.855 1.733 0.3237 0.0698 -0.0337 30897TIP3 H149265 3.588 6.891 1.705 0.9409 1.9163 0.3160 30897TIP3 H249266 3.727 6.932 1.746 1.3747 -0.9512 2.0236 30898TIP3 OH249267 3.432 4.959 4.103 0.0865 0.0440 0.2207 30898TIP3 H149268 3.484 5.015 4.045 0.4767 -1.4746 -0.9617 30898TIP3 H249269 3.447 4.870 4.070 0.4069 -0.9031 2.7175 30899TIP3 OH249270 4.406 4.902 3.172 -0.1772 0.8041 0.4357 30899TIP3 H149271 4.445 4.821 3.205 -1.0623 -0.1810 -0.8303 30899TIP3 H249272 4.384 4.882 3.081 -0.9003 2.3010 0.2627 30900TIP3 OH249273 8.422 10.216 11.976 0.3603 -0.6474 -0.4087 30900TIP3 H149274 8.366 10.287 11.945 1.4994 -0.1184 -1.3472 30900TIP3 H249275 8.365 10.139 11.976 -0.4725 -0.0509 -0.9656 30901TIP3 OH249276 8.544 4.545 4.075 0.6634 0.2871 -0.8547 30901TIP3 H149277 8.463 4.510 4.037 0.9661 -0.0395 -1.2045 30901TIP3 H249278 8.580 4.601 4.007 1.9381 -1.4007 -1.6358 30902TIP3 OH249279 2.760 0.094 3.727 0.0025 -0.0692 0.1249 30902TIP3 H149280 2.666 0.105 3.712 -0.3234 -0.1693 1.8768 30902TIP3 H249281 2.781 0.160 3.793 1.0100 -0.5266 0.2749 30903TIP3 OH249282 3.490 8.335 11.963 0.2661 -0.0554 0.1064 30903TIP3 H149283 3.576 8.307 11.931 1.6546 1.3096 2.3787 30903TIP3 H249284 3.506 8.420 12.003 -2.7225 1.5507 -1.7649 30904TIP3 OH249285 1.008 0.628 12.240 0.2830 -0.3129 -0.3099 30904TIP3 H149286 1.051 0.636 12.325 -0.7296 1.0126 0.1139 30904TIP3 H249287 1.077 0.643 12.176 1.0579 -1.3232 0.2559 30905TIP3 OH249288 8.404 7.989 2.457 -0.3400 -0.0762 0.7583 30905TIP3 H149289 8.453 7.922 2.505 0.3214 0.6249 1.0826 30905TIP3 H249290 8.444 8.071 2.484 -0.4558 0.3856 -0.4371 30906TIP3 OH249291 5.233 5.884 0.680 0.0521 0.5274 -0.0249 30906TIP3 H149292 5.305 5.856 0.624 -0.7177 -0.1124 -0.7345 30906TIP3 H249293 5.173 5.929 0.620 -0.1439 1.0589 0.5544 30907TIP3 OH249294 2.818 10.097 0.554 -0.0491 -0.3842 0.4598 30907TIP3 H149295 2.738 10.132 0.514 0.1218 -0.3591 0.1395 30907TIP3 H249296 2.880 10.169 0.551 0.2843 -0.6849 -0.1440 30908TIP3 OH249297 0.256 10.050 1.127 -0.7802 0.7550 0.6166 30908TIP3 H149298 0.171 10.086 1.153 -1.2207 0.6960 -0.6461 30908TIP3 H249299 0.319 10.090 1.187 -1.4688 2.2571 0.3793 30909TIP3 OH249300 7.011 0.598 3.565 0.2000 -0.1781 -0.3667 30909TIP3 H149301 7.050 0.600 3.477 0.0322 -2.5075 -0.5582 30909TIP3 H249302 7.066 0.657 3.617 0.2321 1.3486 -2.0244 30910TIP3 OH249303 4.539 2.248 3.763 -0.2740 0.1955 0.0564 30910TIP3 H149304 4.546 2.161 3.801 0.4839 -0.0510 -0.6412 30910TIP3 H249305 4.569 2.239 3.673 -0.6911 1.0713 -0.1903 30911TIP3 OH249306 9.431 4.526 2.588 -0.9052 -0.0994 -0.7211 30911TIP3 H149307 9.464 4.479 2.511 -1.0090 0.2163 -0.9619 30911TIP3 H249308 9.510 4.551 2.635 -0.8127 0.2183 -1.0362 30912TIP3 OH249309 7.961 9.022 12.954 0.3090 0.0746 0.4112 30912TIP3 H149310 7.981 9.075 13.031 1.2556 0.6237 -0.1988 30912TIP3 H249311 8.040 8.971 12.939 0.0463 -0.1919 -0.0710 30913TIP3 OH249312 4.518 3.224 2.688 0.0823 -0.4905 0.2345 30913TIP3 H149313 4.518 3.205 2.782 1.7109 -0.1012 0.3425 30913TIP3 H249314 4.504 3.139 2.647 1.4355 -1.0211 0.8127 30914TIP3 OH249315 7.456 3.443 10.505 -0.3899 0.0564 -0.3826 30914TIP3 H149316 7.412 3.523 10.476 1.2073 0.9905 -0.3428 30914TIP3 H249317 7.526 3.430 10.441 0.4526 -0.3131 0.5930 30915TIP3 OH249318 3.473 8.127 12.603 0.1593 -0.3905 -0.5287 30915TIP3 H149319 3.379 8.127 12.583 0.1759 0.8987 -0.7035 30915TIP3 H249320 3.515 8.137 12.517 0.4200 -0.0815 -0.3664 30916TIP3 OH249321 2.971 4.009 3.386 -0.6197 0.0419 0.5854 30916TIP3 H149322 2.920 3.928 3.379 -1.2317 0.5467 -1.0483 30916TIP3 H249323 3.001 4.027 3.298 -1.2367 2.0710 0.7366 30917TIP3 OH249324 8.881 11.459 2.583 0.1842 0.3606 0.4469 30917TIP3 H149325 8.959 11.405 2.590 1.3556 1.5345 -2.2196 30917TIP3 H249326 8.909 11.535 2.532 -2.9829 0.1534 -1.8795 30918TIP3 OH249327 1.254 7.284 2.697 0.0428 -1.0561 -0.1151 30918TIP3 H149328 1.218 7.277 2.786 -0.6439 -1.5068 -0.4143 30918TIP3 H249329 1.179 7.267 2.640 0.3488 -0.1885 -0.7955 30919TIP3 OH249330 0.144 3.922 10.948 0.1803 0.0992 -0.1168 30919TIP3 H149331 0.206 3.849 10.941 2.1412 1.5485 1.0562 30919TIP3 H249332 0.144 3.944 11.041 -1.3153 0.8351 -0.2632 30920TIP3 OH249333 7.254 11.245 13.423 0.3567 0.0205 0.0451 30920TIP3 H149334 7.275 11.300 13.499 2.8575 1.1279 -1.2985 30920TIP3 H249335 7.158 11.245 13.419 0.1979 1.3307 2.1823 30921TIP3 OH249336 7.361 10.698 3.710 -0.0552 -0.4525 0.0125 30921TIP3 H149337 7.436 10.697 3.770 -0.7267 2.5455 1.0897 30921TIP3 H249338 7.294 10.647 3.754 -0.1817 0.8387 1.4093 30922TIP3 OH249339 4.804 8.464 10.974 -0.1132 -0.1609 0.1942 30922TIP3 H149340 4.802 8.369 10.964 0.4372 -0.2996 1.2313 30922TIP3 H249341 4.897 8.485 10.981 -0.0531 0.7496 -2.2771 30923TIP3 OH249342 1.876 2.938 10.793 0.0448 0.7952 0.4530 30923TIP3 H149343 1.862 2.844 10.786 -0.9169 0.9756 -0.4124 30923TIP3 H249344 1.967 2.948 10.819 0.4926 -0.3653 -0.5740 30924TIP3 OH249345 9.675 9.967 10.423 0.1758 0.1897 -0.2064 30924TIP3 H149346 9.653 9.874 10.422 -1.0270 0.4601 -1.8647 30924TIP3 H249347 9.741 9.975 10.492 0.1245 -1.8392 0.1301 30925TIP3 OH249348 0.805 4.846 12.821 -0.2339 0.1008 0.3783 30925TIP3 H149349 0.750 4.868 12.745 1.0876 2.2946 -0.0242 30925TIP3 H249350 0.856 4.770 12.792 -0.1113 0.6026 -0.7744 30926TIP3 OH249351 2.824 4.917 3.437 0.3507 -0.7512 0.0055 30926TIP3 H149352 2.913 4.882 3.440 1.2215 1.4533 2.1303 30926TIP3 H249353 2.833 5.003 3.396 -0.7584 -0.4033 0.4525 30927TIP3 OH249354 9.401 6.365 9.773 -0.1953 0.7189 -0.3119 30927TIP3 H149355 9.464 6.425 9.814 0.0398 -0.0635 0.4857 30927TIP3 H249356 9.390 6.400 9.685 2.2393 0.2468 -0.8846 30928TIP3 OH249357 11.574 5.442 4.924 -0.3715 -0.3290 -0.1901 30928TIP3 H149358 11.606 5.485 5.004 -1.0107 1.7579 -0.9871 30928TIP3 H249359 11.624 5.361 4.919 2.4902 1.2386 0.3642 30929TIP3 OH249360 8.764 11.136 11.821 -0.2740 -0.2729 0.2973 30929TIP3 H149361 8.691 11.164 11.875 0.4176 1.0576 0.5898 30929TIP3 H249362 8.734 11.148 11.731 -0.6163 -0.2960 0.4100 30930TIP3 OH249363 7.545 7.256 0.762 -0.4236 -0.1216 0.2085 30930TIP3 H149364 7.516 7.164 0.763 0.2661 -0.3394 0.2101 30930TIP3 H249365 7.639 7.252 0.777 -0.5579 0.6506 1.4593 30931TIP3 OH249366 6.111 3.857 12.837 -0.2576 -0.5120 0.5255 30931TIP3 H149367 6.071 3.907 12.909 -0.7650 -1.3317 0.8177 30931TIP3 H249368 6.050 3.785 12.821 -0.2090 -0.2718 -0.8164 30932TIP3 OH249369 9.524 2.514 13.548 0.2936 0.2695 -0.0016 30932TIP3 H149370 9.514 2.598 13.593 -0.9389 -0.2752 0.7931 30932TIP3 H249371 9.609 2.521 13.504 1.6752 0.7892 2.5216 30933TIP3 OH249372 2.595 6.805 9.419 0.6860 -0.1405 -0.0576 30933TIP3 H149373 2.633 6.865 9.483 1.1246 -0.3580 -0.1156 30933TIP3 H249374 2.501 6.805 9.440 -0.1622 3.8368 -2.5978 30934TIP3 OH249375 7.452 4.543 12.393 0.0880 0.2799 -0.4675 30934TIP3 H149376 7.430 4.497 12.474 -1.0082 0.6035 -0.5639 30934TIP3 H249377 7.502 4.619 12.423 -2.0848 1.5746 0.1703 30935TIP3 OH249378 7.810 6.280 3.300 0.0536 0.0212 -0.0533 30935TIP3 H149379 7.833 6.187 3.298 -1.4647 -0.3821 -2.3110 30935TIP3 H249380 7.717 6.282 3.277 -0.1185 2.0911 0.5976 30936TIP3 OH249381 10.617 5.122 1.177 -0.5087 -0.1573 0.3897 30936TIP3 H149382 10.601 5.091 1.088 0.7632 0.3266 -0.0360 30936TIP3 H249383 10.668 5.202 1.165 2.3972 -1.6532 1.5372 30937TIP3 OH249384 10.049 4.511 0.607 -0.1943 -0.4630 0.4266 30937TIP3 H149385 9.993 4.573 0.654 -0.4444 -1.0091 0.8694 30937TIP3 H249386 10.132 4.558 0.594 -0.4651 0.0459 0.5315 30938TIP3 OH249387 3.971 5.469 0.280 0.5104 0.1855 -0.5398 30938TIP3 H149388 3.997 5.489 0.190 -1.3148 -0.5844 -1.3020 30938TIP3 H249389 3.934 5.550 0.314 -0.5845 -0.0048 -1.2104 30939TIP3 OH249390 7.913 8.182 3.504 -0.4647 0.6551 0.1016 30939TIP3 H149391 7.991 8.236 3.492 -0.2514 0.5598 0.9845 30939TIP3 H249392 7.893 8.149 3.416 0.3977 0.8050 -0.1616 30940TIP3 OH249393 9.231 9.207 1.490 0.5933 0.2630 0.6286 30940TIP3 H149394 9.322 9.235 1.500 -0.0043 1.9590 1.5638 30940TIP3 H249395 9.187 9.281 1.449 -0.7218 0.1272 1.7370 30941TIP3 OH249396 0.161 2.640 11.485 -0.1784 0.4077 0.2994 30941TIP3 H149397 0.218 2.686 11.546 -0.3627 1.2665 -0.1680 30941TIP3 H249398 0.139 2.705 11.418 0.1411 -0.5493 -0.7687 30942TIP3 OH249399 8.725 10.132 4.393 0.4543 -0.4403 -0.0278 30942TIP3 H149400 8.763 10.059 4.442 0.7799 -1.3347 -1.5511 30942TIP3 H249401 8.661 10.091 4.335 -0.1622 0.6335 -0.1315 30943TIP3 OH249402 10.762 4.324 10.020 0.6042 -0.1228 0.5272 30943TIP3 H149403 10.789 4.236 10.047 1.9147 0.0467 -0.1787 30943TIP3 H249404 10.783 4.328 9.927 0.1888 0.8131 0.4643 30944TIP3 OH249405 9.864 9.132 11.782 -0.0328 0.4721 0.0537 30944TIP3 H149406 9.804 9.064 11.811 0.0522 0.6873 0.7503 30944TIP3 H249407 9.811 9.190 11.728 0.5242 -1.7825 -3.2426 30945TIP3 OH249408 4.962 3.690 2.758 0.1840 0.1262 -0.3253 30945TIP3 H149409 4.968 3.735 2.842 0.0036 0.0184 -0.2523 30945TIP3 H249410 5.031 3.729 2.704 0.5268 -0.0443 -0.0149 30946TIP3 OH249411 9.131 10.696 3.736 0.1342 -0.1175 0.4276 30946TIP3 H149412 9.172 10.725 3.817 2.5616 0.2112 -0.8257 30946TIP3 H249413 9.117 10.777 3.686 -1.4035 -0.3083 0.5027 30947TIP3 OH249414 2.509 5.531 2.930 -0.0801 0.0876 -0.7793 30947TIP3 H149415 2.553 5.592 2.872 -1.2612 0.9091 -0.8410 30947TIP3 H249416 2.488 5.456 2.875 -0.1648 0.3733 -1.1382 30948TIP3 OH249417 9.898 6.491 9.736 0.5883 0.3814 -0.3216 30948TIP3 H149418 9.830 6.438 9.693 1.0341 -0.6367 0.1932 30948TIP3 H249419 9.948 6.528 9.663 0.1411 0.2719 -0.6967 30949TIP3 OH249420 8.217 8.235 1.896 0.2554 0.3967 0.3200 30949TIP3 H149421 8.247 8.326 1.890 0.4951 0.3507 0.7946 30949TIP3 H249422 8.157 8.234 1.970 0.4851 0.1041 0.5024 30950TIP3 OH249423 9.855 0.228 0.266 0.1864 0.1442 0.0510 30950TIP3 H149424 9.864 0.147 0.215 -2.3415 0.1828 -0.5920 30950TIP3 H249425 9.794 0.282 0.216 0.1550 1.5677 1.5259 30951TIP3 OH249426 10.275 1.156 1.313 0.3058 0.2290 0.5719 30951TIP3 H149427 10.346 1.149 1.376 1.1134 0.1988 -0.3281 30951TIP3 H249428 10.197 1.126 1.362 0.5768 1.7846 2.0593 30952TIP3 OH249429 9.560 3.040 3.160 0.2368 -0.0900 -0.2802 30952TIP3 H149430 9.631 3.096 3.129 -0.6032 1.2668 0.1700 30952TIP3 H249431 9.518 3.007 3.081 1.4905 -1.1071 -0.5536 30953TIP3 OH249432 1.905 7.733 3.946 -0.1868 -0.4284 0.3171 30953TIP3 H149433 1.853 7.770 4.017 -0.7153 -1.5962 0.5514 30953TIP3 H249434 1.989 7.711 3.986 -0.2487 -0.4755 0.4189 30954TIP3 OH249435 3.907 7.332 13.354 -0.3760 -0.0108 -0.6076 30954TIP3 H149436 3.952 7.254 13.386 0.3107 0.4750 -0.3639 30954TIP3 H249437 3.888 7.383 13.432 -0.3814 0.2963 -0.8059 30955TIP3 OH249438 3.264 10.337 11.136 0.3237 -0.3324 -0.4524 30955TIP3 H149439 3.181 10.380 11.153 -0.4043 -2.5145 2.1992 30955TIP3 H249440 3.330 10.393 11.177 -0.3355 -0.5528 0.9534 30956TIP3 OH249441 8.039 4.444 11.927 -0.0941 -0.0781 -0.2060 30956TIP3 H149442 7.979 4.450 11.852 -2.2160 0.2820 1.4032 30956TIP3 H249443 7.984 4.467 12.002 1.4162 -2.3193 1.7017 30957TIP3 OH249444 10.487 2.092 1.580 0.0876 -0.0739 -0.5380 30957TIP3 H149445 10.532 2.173 1.605 -0.6174 1.2054 -3.0991 30957TIP3 H249446 10.534 2.062 1.502 -0.1771 -1.6944 -0.0927 30958TIP3 OH249447 11.557 6.948 0.415 0.5716 0.2227 0.1841 30958TIP3 H149448 11.563 6.886 0.342 0.5773 -0.0559 0.4177 30958TIP3 H249449 11.477 6.923 0.461 0.3280 0.6816 0.0198 30959TIP3 OH249450 11.125 9.027 1.932 0.3633 -0.4673 -0.1251 30959TIP3 H149451 11.149 9.098 1.992 0.8888 -0.4318 -0.3638 30959TIP3 H249452 11.077 9.071 1.861 1.6857 -0.1524 -0.8641 30960TIP3 OH249453 11.323 5.329 11.823 -0.2981 0.0090 0.4045 30960TIP3 H149454 11.370 5.245 11.816 -0.8337 -0.3224 0.7249 30960TIP3 H249455 11.387 5.389 11.860 -0.3546 -0.6534 1.6452 30961TIP3 OH249456 10.347 10.391 8.827 0.5995 0.5569 0.4221 30961TIP3 H149457 10.394 10.386 8.744 -1.6256 1.3461 -0.9877 30961TIP3 H249458 10.296 10.472 8.821 -0.1401 0.2931 2.2795 30962TIP3 OH249459 5.859 2.299 3.213 -0.3325 0.1819 -0.4016 30962TIP3 H149460 5.889 2.322 3.301 -1.4744 -0.3507 0.1505 30962TIP3 H249461 5.780 2.246 3.228 -0.1679 -0.4753 -1.7286 30963TIP3 OH249462 11.431 4.094 11.325 0.4047 -0.3670 0.1549 30963TIP3 H149463 11.491 4.166 11.302 -0.8084 0.3336 -0.9689 30963TIP3 H249464 11.464 4.019 11.275 -0.3954 0.3646 -1.5650 30964TIP3 OH249465 8.919 0.407 10.417 -0.1261 0.9616 0.3559 30964TIP3 H149466 8.868 0.422 10.337 -1.1490 -1.6089 0.4482 30964TIP3 H249467 8.920 0.312 10.428 0.6166 1.1973 3.0201 30965TIP3 OH249468 11.155 0.318 12.929 0.5776 -0.1854 -0.3188 30965TIP3 H149469 11.249 0.313 12.949 0.4949 -1.0017 -0.0879 30965TIP3 H249470 11.132 0.229 12.902 0.2319 0.3733 -2.0197 30966TIP3 OH249471 9.663 2.031 1.486 0.0891 0.1915 0.4699 30966TIP3 H149472 9.604 2.077 1.546 -0.3845 -0.1580 0.2751 30966TIP3 H249473 9.740 2.013 1.538 -0.1107 0.3524 0.8254 30967TIP3 OH249474 10.599 0.731 4.652 0.7383 0.1220 -0.0562 30967TIP3 H149475 10.631 0.781 4.727 1.8080 -1.4631 0.5953 30967TIP3 H249476 10.523 0.780 4.621 -0.2537 0.4126 2.5824 30968TIP3 OH249477 2.806 1.624 4.617 0.2038 -0.4832 0.0000 30968TIP3 H149478 2.875 1.651 4.678 0.5745 -0.3423 -0.4730 30968TIP3 H249479 2.838 1.542 4.580 0.0164 -0.5292 -0.0591 30969TIP3 OH249480 10.664 2.539 9.765 0.4432 0.1789 -0.1854 30969TIP3 H149481 10.634 2.568 9.679 0.3512 -2.0945 -0.9860 30969TIP3 H249482 10.755 2.567 9.769 -0.0817 2.0802 -0.1148 30970TIP3 OH249483 4.440 10.300 1.770 0.1567 -0.4062 0.2186 30970TIP3 H149484 4.401 10.319 1.855 0.3580 -1.0882 0.4704 30970TIP3 H249485 4.510 10.238 1.789 0.2703 -0.4836 -0.4342 30971TIP3 OH249486 5.998 3.884 3.893 0.4266 0.6010 -0.1589 30971TIP3 H149487 5.906 3.893 3.869 0.0283 2.7550 1.7533 30971TIP3 H249488 6.000 3.811 3.955 -0.0727 0.8375 0.1382 30972TIP3 OH249489 5.662 7.995 12.530 0.0105 0.3795 0.2252 30972TIP3 H149490 5.577 7.998 12.576 0.7391 -1.3920 1.8061 30972TIP3 H249491 5.656 7.918 12.474 0.3753 0.5692 -0.0749 30973TIP3 OH249492 8.574 5.923 11.272 0.0231 -0.3111 -0.4608 30973TIP3 H149493 8.533 5.839 11.290 0.9727 -0.6504 0.1779 30973TIP3 H249494 8.578 5.928 11.176 0.6181 -1.3331 -0.5013 30974TIP3 OH249495 8.190 4.210 0.603 0.1472 0.1473 -0.4122 30974TIP3 H149496 8.103 4.203 0.564 1.0487 -1.0146 -2.3524 30974TIP3 H249497 8.224 4.121 0.602 2.0515 0.8351 -1.4067 30975TIP3 OH249498 3.802 8.717 1.543 0.6755 0.1868 0.5622 30975TIP3 H149499 3.870 8.706 1.610 -0.5014 -1.0211 1.6354 30975TIP3 H249500 3.795 8.631 1.502 0.1204 0.4242 0.1516 30976TIP3 OH249501 9.929 9.121 5.065 -0.3116 -0.4258 -0.1892 30976TIP3 H149502 9.859 9.165 5.017 -0.1675 -0.7690 -0.7158 30976TIP3 H249503 9.991 9.191 5.088 -0.8220 -0.1194 0.2885 30977TIP3 OH249504 2.740 5.701 0.675 -0.1355 0.0276 -0.0349 30977TIP3 H149505 2.820 5.732 0.631 -1.1493 -1.8373 -3.5744 30977TIP3 H249506 2.716 5.773 0.734 1.4757 2.8203 -2.4701 30978TIP3 OH249507 11.048 10.781 0.985 -0.3250 0.3038 -0.3376 30978TIP3 H149508 10.976 10.764 0.925 0.1434 0.9776 -1.1205 30978TIP3 H249509 11.127 10.762 0.934 0.0655 -1.7035 0.9126 30979TIP3 OH249510 11.531 7.898 3.641 -0.5738 0.1117 0.0791 30979TIP3 H149511 11.473 7.914 3.567 -0.2240 -0.1547 -0.2544 30979TIP3 H249512 11.617 7.928 3.611 -0.5067 0.3888 0.5259 30980TIP3 OH249513 6.818 3.512 12.417 -0.3441 -0.3333 -0.1154 30980TIP3 H149514 6.739 3.557 12.387 -0.7649 -1.5728 -0.9313 30980TIP3 H249515 6.874 3.508 12.339 0.0111 -0.5380 0.1455 30981TIP3 OH249516 7.795 2.943 0.729 0.0466 0.1359 -0.1912 30981TIP3 H149517 7.715 2.935 0.782 -0.0521 -0.2204 -0.3906 30981TIP3 H249518 7.855 2.877 0.766 -0.8704 -1.8604 -2.0224 30982TIP3 OH249519 -0.008 10.128 4.130 0.4752 -0.2671 0.3751 30982TIP3 H149520 0.078 10.141 4.170 0.5064 1.3563 -0.1442 30982TIP3 H249521 -0.068 10.180 4.185 -0.3840 -2.1870 1.3430 30983TIP3 OH249522 9.485 0.251 2.225 -0.1219 -0.3077 0.1379 30983TIP3 H149523 9.532 0.168 2.220 0.7826 0.2492 -1.0249 30983TIP3 H249524 9.393 0.227 2.216 0.1029 -1.2085 0.0951 30984TIP3 OH249525 6.984 4.924 2.530 -0.3190 0.0387 -0.1142 30984TIP3 H149526 6.957 4.998 2.585 -0.3882 -1.9863 2.7891 30984TIP3 H249527 7.008 4.964 2.446 -1.2188 3.2114 1.0013 30985TIP3 OH249528 8.076 11.303 9.551 0.1981 0.0775 -0.2492 30985TIP3 H149529 8.018 11.379 9.539 1.5189 1.2496 0.4469 30985TIP3 H249530 8.125 11.297 9.469 1.0116 0.8365 0.1537 30986TIP3 OH249531 5.230 1.816 3.063 0.2677 0.4903 -0.1385 30986TIP3 H149532 5.249 1.769 3.143 -2.9910 0.8684 1.0208 30986TIP3 H249533 5.280 1.897 3.070 1.1917 -0.1403 0.7809 30987TIP3 OH249534 9.553 7.554 1.594 0.6627 -0.2030 -0.0184 30987TIP3 H149535 9.512 7.550 1.508 -0.2870 2.5543 0.2135 30987TIP3 H249536 9.642 7.586 1.577 -0.1125 2.1953 0.0753 30988TIP3 OH249537 0.549 9.610 4.474 0.4844 0.1478 0.2420 30988TIP3 H149538 0.527 9.702 4.454 -0.6582 -0.4334 -1.4050 30988TIP3 H249539 0.601 9.615 4.554 0.9398 2.2861 -0.1071 30989TIP3 OH249540 3.821 5.483 10.305 -0.1886 0.3068 -0.0390 30989TIP3 H149541 3.870 5.565 10.312 -1.7305 1.3067 -0.2702 30989TIP3 H249542 3.813 5.452 10.394 0.1462 0.5901 0.0914 30990TIP3 OH249543 11.148 8.684 2.874 -0.2900 0.3220 0.3444 30990TIP3 H149544 11.227 8.683 2.927 0.1056 0.6631 -0.2216 30990TIP3 H249545 11.083 8.728 2.928 -0.4562 -1.0401 1.3005 30991TIP3 OH249546 9.380 10.479 1.738 -0.1905 -0.5043 0.2907 30991TIP3 H149547 9.448 10.543 1.760 -0.0331 -0.1614 -1.0889 30991TIP3 H249548 9.389 10.411 1.805 -1.0066 1.3353 2.4333 30992TIP3 OH249549 0.309 8.500 11.031 -0.3877 -0.0158 0.1125 30992TIP3 H149550 0.214 8.489 11.021 -0.1697 -1.7350 -0.3870 30992TIP3 H249551 0.335 8.553 10.955 -0.5887 -1.9669 -1.3957 30993TIP3 OH249552 3.456 7.581 2.680 0.2039 0.1934 0.1932 30993TIP3 H149553 3.515 7.546 2.614 0.6897 0.8351 0.2733 30993TIP3 H249554 3.472 7.528 2.758 0.1685 -0.0811 0.0152 30994TIP3 OH249555 0.015 0.356 12.760 -0.8380 0.7602 -0.7572 30994TIP3 H149556 0.018 0.361 12.855 -2.0892 -0.9402 -0.5716 30994TIP3 H249557 -0.002 0.445 12.731 -1.1455 1.1858 0.6624 30995TIP3 OH249558 7.299 9.588 1.261 0.2743 0.4704 0.4676 30995TIP3 H149559 7.320 9.562 1.350 -0.1895 -1.6086 0.0192 30995TIP3 H249560 7.233 9.657 1.271 0.4558 0.4878 1.7199 30996TIP3 OH249561 11.427 5.855 12.901 0.2260 0.1231 -0.2280 30996TIP3 H149562 11.412 5.932 12.846 0.0222 0.4222 0.2445 30996TIP3 H249563 11.423 5.888 12.991 1.8848 -0.1029 -0.0326 30997TIP3 OH249564 8.458 5.078 9.245 -0.4032 0.6248 -0.3859 30997TIP3 H149565 8.472 4.983 9.251 -0.8712 0.4822 -1.2851 30997TIP3 H249566 8.443 5.106 9.335 -0.5632 -0.2073 -0.1420 30998TIP3 OH249567 9.168 7.495 11.726 0.1710 -0.4109 0.5735 30998TIP3 H149568 9.112 7.484 11.649 1.5594 -1.1672 -0.3553 30998TIP3 H249569 9.116 7.459 11.798 -1.0873 0.1664 -0.0046 30999TIP3 OH249570 5.515 1.084 1.516 -0.4814 0.3795 0.2095 30999TIP3 H149571 5.596 1.134 1.507 0.6038 -1.0503 1.4689 30999TIP3 H249572 5.543 0.993 1.508 -1.9639 -0.1453 0.7117 31000TIP3 OH249573 4.190 10.085 2.380 -0.1038 0.3415 0.1061 31000TIP3 H149574 4.121 10.019 2.376 -1.1483 1.3659 0.4317 31000TIP3 H249575 4.258 10.053 2.322 -0.6285 -0.9568 0.1715 31001TIP3 OH249576 1.893 0.192 8.717 -0.3091 0.0117 0.4852 31001TIP3 H149577 1.949 0.116 8.733 -0.8818 -1.0794 -2.2726 31001TIP3 H249578 1.806 0.164 8.745 -0.4780 -0.2867 -0.3221 31002TIP3 OH249579 9.668 4.217 4.073 -0.2519 -0.0488 -0.1431 31002TIP3 H149580 9.723 4.249 4.145 -0.4787 1.4842 -0.6065 31002TIP3 H249581 9.580 4.245 4.097 -0.2048 1.3703 -1.4303 31003TIP3 OH249582 11.067 4.540 13.443 0.7740 0.1913 0.1835 31003TIP3 H149583 11.146 4.551 13.496 0.5388 -1.5101 0.9542 31003TIP3 H249584 11.034 4.453 13.467 -0.3903 0.1644 -1.3819 31004TIP3 OH249585 2.693 6.573 3.156 -0.2429 0.0780 -0.3598 31004TIP3 H149586 2.689 6.667 3.137 0.0120 0.0640 -0.4911 31004TIP3 H249587 2.779 6.546 3.123 0.0159 -0.0367 0.3873 31005TIP3 OH249588 7.057 7.215 2.715 0.7484 -0.2417 -0.6901 31005TIP3 H149589 7.073 7.301 2.754 -1.1866 -0.0522 -0.1739 31005TIP3 H249590 7.073 7.227 2.621 2.3870 0.1295 -0.3920 31006TIP3 OH249591 9.669 5.980 3.387 -0.1206 -0.6003 0.3558 31006TIP3 H149592 9.724 6.057 3.401 0.2373 -1.0536 1.5134 31006TIP3 H249593 9.601 5.987 3.454 -1.8093 0.2018 -1.3458 31007TIP3 OH249594 8.299 9.317 0.719 -0.1580 -0.2984 0.3396 31007TIP3 H149595 8.232 9.346 0.780 -0.1790 0.3801 -0.0002 31007TIP3 H249596 8.298 9.222 0.726 -1.1671 -0.2981 0.3237 31008TIP3 OH249597 5.543 1.652 13.394 -0.2558 0.3603 -0.3937 31008TIP3 H149598 5.567 1.663 13.486 -0.0927 -2.3502 -0.0442 31008TIP3 H249599 5.622 1.617 13.353 -1.0950 -0.9310 -0.9653 31009TIP3 OH249600 10.845 1.640 3.678 0.3393 -0.1027 -0.0068 31009TIP3 H149601 10.819 1.549 3.695 -2.3905 0.7353 0.7552 31009TIP3 H249602 10.798 1.664 3.598 0.2658 0.9302 0.3367 31010TIP3 OH249603 8.917 7.247 2.197 0.0669 0.5564 -0.0039 31010TIP3 H149604 8.985 7.287 2.143 1.1335 -1.7735 -0.5140 31010TIP3 H249605 8.958 7.238 2.283 0.3964 -0.6761 -0.2639 31011TIP3 OH249606 1.098 5.213 13.093 0.1370 1.0238 -0.2308 31011TIP3 H149607 1.055 5.276 13.151 -0.5984 -1.0672 1.6412 31011TIP3 H249608 1.177 5.188 13.140 -0.0612 -0.1384 -0.4991 31012TIP3 OH249609 0.268 11.626 13.526 0.0200 0.5593 0.1101 31012TIP3 H149610 0.242 11.610 13.436 -0.0327 0.9538 0.0527 31012TIP3 H249611 0.258 11.541 13.570 -1.8712 0.8017 0.2180 31013TIP3 OH249612 7.264 4.851 4.693 0.0522 -0.2086 -0.0120 31013TIP3 H149613 7.336 4.913 4.708 0.9686 -1.3678 0.4937 31013TIP3 H249614 7.214 4.890 4.621 1.4918 0.3457 -0.7402 31014TIP3 OH249615 6.763 2.815 2.881 0.3344 0.1841 0.3413 31014TIP3 H149616 6.828 2.883 2.902 0.1298 0.3921 0.3086 31014TIP3 H249617 6.696 2.862 2.832 1.2185 -0.4278 -1.5698 31015TIP3 OH249618 8.056 2.949 3.580 0.7703 -0.5878 -0.0027 31015TIP3 H149619 7.976 3.001 3.564 0.5325 -0.7627 0.5803 31015TIP3 H249620 8.083 2.975 3.668 1.2617 -0.6639 -0.1320 31016TIP3 OH249621 6.614 3.942 3.026 -0.1735 0.1032 1.0579 31016TIP3 H149622 6.574 4.010 2.971 -1.3902 -0.0996 1.6584 31016TIP3 H249623 6.675 3.991 3.083 1.0652 0.3156 -0.3966 31017TIP3 OH249624 1.250 5.991 0.599 0.4787 -0.3307 -0.0003 31017TIP3 H149625 1.212 6.033 0.676 0.1749 0.1564 -0.4088 31017TIP3 H249626 1.253 6.060 0.533 -1.6427 -1.3245 -1.2584 31018TIP3 OH249627 9.932 7.209 13.338 0.2038 0.6443 0.5219 31018TIP3 H149628 9.947 7.252 13.254 -1.4027 1.0370 0.3923 31018TIP3 H249629 9.939 7.115 13.319 1.6725 0.7723 0.3611 31019TIP3 OH249630 0.572 7.725 3.270 -0.2957 -0.1637 -0.5855 31019TIP3 H149631 0.566 7.685 3.356 -1.8143 0.5587 -0.3309 31019TIP3 H249632 0.655 7.774 3.272 -1.2606 1.5547 1.2571 31020TIP3 OH249633 7.122 10.710 13.039 -0.4512 -0.0225 -0.7331 31020TIP3 H149634 7.203 10.659 13.043 -0.9346 -0.8271 -1.0255 31020TIP3 H249635 7.144 10.793 13.082 0.5212 -0.2340 -0.7990 31021TIP3 OH249636 9.403 0.644 3.015 -0.3125 -0.1144 0.0627 31021TIP3 H149637 9.474 0.612 2.959 -0.9356 1.1426 -1.5593 31021TIP3 H249638 9.433 0.730 3.044 0.1693 -0.9053 2.0782 31022TIP3 OH249639 11.470 8.613 4.112 -0.2704 -0.3283 0.3091 31022TIP3 H149640 11.493 8.658 4.193 0.5300 2.2553 -1.2289 31022TIP3 H249641 11.397 8.557 4.136 1.5086 -1.6185 3.3292 31023TIP3 OH249642 2.869 11.379 11.353 0.4931 0.4739 -0.0997 31023TIP3 H149643 2.785 11.342 11.328 1.1003 0.5698 -2.5105 31023TIP3 H249644 2.917 11.307 11.394 0.0987 -0.2416 -0.8821 31024TIP3 OH249645 1.857 7.669 12.194 -0.0480 0.2122 -0.2541 31024TIP3 H149646 1.827 7.596 12.248 0.6468 -0.2503 -0.4697 31024TIP3 H249647 1.826 7.648 12.106 -2.2769 1.5958 0.1396 31025TIP3 OH249648 7.952 4.772 4.196 -0.7651 0.5089 -0.1851 31025TIP3 H149649 7.911 4.687 4.214 -0.3519 -0.0906 -1.8849 31025TIP3 H249650 7.890 4.817 4.139 -0.1199 0.5224 -0.8979 31026TIP3 OH249651 11.440 9.537 1.005 0.2938 0.7269 0.0046 31026TIP3 H149652 11.524 9.574 1.034 0.6895 -1.1140 1.3791 31026TIP3 H249653 11.384 9.613 0.991 2.1673 2.0137 -0.9591 31027TIP3 OH249654 0.112 3.151 2.721 0.6401 -0.0326 -0.4238 31027TIP3 H149655 0.143 3.237 2.749 -0.6893 0.7592 -1.2906 31027TIP3 H249656 0.037 3.133 2.777 1.9151 -1.4299 0.9079 31028TIP3 OH249657 9.877 2.804 10.946 0.2309 -0.0634 -0.2650 31028TIP3 H149658 9.868 2.758 11.030 -2.6209 -0.2161 -0.5562 31028TIP3 H249659 9.791 2.797 10.906 0.8910 1.9669 -2.2220 31029TIP3 OH249660 7.185 2.932 2.019 -0.6242 -0.1318 0.3649 31029TIP3 H149661 7.250 2.866 2.044 -1.2542 -0.8586 0.1433 31029TIP3 H249662 7.151 2.964 2.102 -1.0898 -0.8930 0.4819 31030TIP3 OH249663 9.300 11.505 9.955 -0.5682 0.2211 0.0805 31030TIP3 H149664 9.242 11.555 9.898 0.4617 0.6099 -0.6466 31030TIP3 H249665 9.374 11.564 9.972 0.4771 -0.8907 -0.4773 31031TIP3 OH249666 1.200 9.396 1.917 0.0562 0.8683 0.2606 31031TIP3 H149667 1.107 9.385 1.899 -0.1289 0.5674 1.3320 31031TIP3 H249668 1.242 9.326 1.868 -0.3100 0.8323 -0.0083 31032TIP3 OH249669 10.140 3.933 3.523 0.6585 0.3743 0.0810 31032TIP3 H149670 10.048 3.944 3.544 0.7929 0.1773 0.8178 31032TIP3 H249671 10.154 3.986 3.445 0.3509 1.9514 1.0558 31033TIP3 OH249672 11.059 6.279 4.040 -0.2787 0.1889 -0.5601 31033TIP3 H149673 11.034 6.229 3.962 1.9835 -1.4989 -0.3294 31033TIP3 H249674 11.103 6.356 4.005 -0.7528 0.2941 -0.9395 31034TIP3 OH249675 7.536 10.176 11.453 -0.3989 0.1371 0.8430 31034TIP3 H149676 7.483 10.101 11.479 -0.4781 -0.2221 -0.3114 31034TIP3 H249677 7.473 10.244 11.433 -0.3615 0.2146 0.9866 31035TIP3 OH249678 1.401 9.852 0.514 0.5965 0.7532 -0.6950 31035TIP3 H149679 1.398 9.882 0.424 -0.2321 2.0246 -0.2751 31035TIP3 H249680 1.323 9.797 0.524 0.7066 0.5843 -0.7473 31036TIP3 OH249681 1.328 6.327 4.198 0.3113 0.3738 -0.3093 31036TIP3 H149682 1.277 6.324 4.117 0.9049 1.2425 -0.7326 31036TIP3 H249683 1.300 6.249 4.247 0.0999 -0.2714 -1.4268 31037TIP3 OH249684 10.890 5.644 3.129 -0.1948 0.0904 -0.1022 31037TIP3 H149685 10.801 5.680 3.126 -0.5616 -0.8066 -0.0876 31037TIP3 H249686 10.880 5.558 3.169 0.7817 0.2726 0.5757 31038TIP3 OH249687 4.102 6.902 12.922 0.3730 -0.4303 -0.6814 31038TIP3 H149688 4.163 6.849 12.974 0.5193 0.2634 -0.1238 31038TIP3 H249689 4.102 6.987 12.966 -0.9534 -0.4011 -0.7203 31039TIP3 OH249690 10.816 9.338 10.160 -0.1638 -0.0288 -0.4581 31039TIP3 H149691 10.766 9.257 10.171 0.5135 -0.5829 -1.3499 31039TIP3 H249692 10.877 9.339 10.234 -0.4738 -0.0966 -0.1965 31040TIP3 OH249693 11.415 7.018 2.027 0.3896 -0.3057 -0.6602 31040TIP3 H149694 11.498 6.984 1.995 1.6435 1.9038 0.0611 31040TIP3 H249695 11.431 7.111 2.044 -2.0965 0.0919 -0.0367 31041TIP3 OH249696 2.006 4.903 12.546 -0.3673 0.1731 0.5409 31041TIP3 H149697 1.936 4.957 12.511 0.3581 0.6872 -0.1390 31041TIP3 H249698 2.053 4.870 12.469 1.7973 2.0336 0.9577 31042TIP3 OH249699 8.953 5.922 12.630 -0.0450 0.5862 0.5157 31042TIP3 H149700 9.022 5.947 12.691 -0.6663 0.1902 1.4035 31042TIP3 H249701 8.994 5.860 12.570 0.1475 -0.3515 1.5985 31043TIP3 OH249702 7.383 2.684 2.498 0.0959 -0.4059 0.3811 31043TIP3 H149703 7.304 2.737 2.488 1.1977 1.1151 -0.8149 31043TIP3 H249704 7.455 2.748 2.495 1.3750 -1.6917 1.8667 31044TIP3 OH249705 2.168 5.719 4.023 0.7440 0.7529 -0.2973 31044TIP3 H149706 2.161 5.636 3.976 1.1907 1.1345 -1.0710 31044TIP3 H249707 2.180 5.695 4.114 -2.5854 -0.0194 0.0615 31045TIP3 OH249708 1.035 8.773 3.731 -0.0406 0.4391 0.2496 31045TIP3 H149709 1.090 8.817 3.665 -0.4124 2.0200 0.9324 31045TIP3 H249710 1.092 8.765 3.808 -0.2683 0.6355 0.4432 31046TIP3 OH249711 2.148 10.716 4.741 -0.0789 -0.1203 -0.2585 31046TIP3 H149712 2.133 10.742 4.833 0.2402 0.3052 -0.3264 31046TIP3 H249713 2.085 10.645 4.727 -0.7620 0.4046 0.0262 31047TIP3 OH249714 0.095 8.807 9.324 -0.0825 0.3811 -0.2950 31047TIP3 H149715 0.112 8.715 9.306 1.1975 0.1436 1.7926 31047TIP3 H249716 0.182 8.846 9.332 -0.5453 1.1144 1.7477 31048TIP3 OH249717 11.430 2.192 0.803 0.7339 -0.1438 0.5745 31048TIP3 H149718 11.428 2.097 0.810 0.4541 -0.3058 -1.1957 31048TIP3 H249719 11.350 2.221 0.847 -1.2238 -1.0648 -2.0709 31049TIP3 OH249720 5.440 5.044 9.678 0.0010 0.1009 -0.3691 31049TIP3 H149721 5.503 4.975 9.701 -0.2887 -0.9921 -2.6299 31049TIP3 H249722 5.405 5.018 9.593 -0.6251 2.7127 -1.0105 31050TIP3 OH249723 8.271 7.902 9.436 0.1124 -0.4526 -0.3674 31050TIP3 H149724 8.282 7.942 9.523 2.4968 -0.9394 -0.3886 31050TIP3 H249725 8.338 7.942 9.382 -0.9399 -0.6199 -1.8678 31051TIP3 OH249726 6.885 2.511 0.375 0.8318 -0.6274 0.6002 31051TIP3 H149727 6.924 2.595 0.352 -0.6797 -0.5201 -1.9011 31051TIP3 H249728 6.960 2.451 0.379 1.6336 0.2292 -0.6953 31052TIP3 OH249729 1.502 3.671 2.129 0.4144 0.2070 -0.3861 31052TIP3 H149730 1.475 3.628 2.210 0.9093 2.5505 1.1245 31052TIP3 H249731 1.529 3.759 2.157 1.3966 0.8132 -2.9942 31053TIP3 OH249732 11.578 -0.005 3.171 -0.1976 -0.1257 0.0670 31053TIP3 H149733 11.624 0.077 3.155 -0.6280 0.7205 2.7151 31053TIP3 H249734 11.513 -0.011 3.101 1.2405 0.6797 -1.3786 31054TIP3 OH249735 0.208 5.129 4.089 0.1232 0.0737 0.1082 31054TIP3 H149736 0.256 5.209 4.066 -0.4156 0.9140 1.7534 31054TIP3 H249737 0.270 5.076 4.138 -0.7118 1.4909 2.8986 31055TIP3 OH249738 1.773 3.530 0.049 -0.5359 -0.6531 -0.4888 31055TIP3 H149739 1.862 3.545 0.081 -0.1381 0.6419 -2.0670 31055TIP3 H249740 1.774 3.440 0.017 0.1821 -0.6793 -0.4081 31056TIP3 OH249741 1.565 4.564 11.980 -0.4701 0.1502 0.5034 31056TIP3 H149742 1.511 4.486 11.971 -1.3239 0.9732 -3.7062 31056TIP3 H249743 1.631 4.555 11.911 1.5546 1.6119 2.1487 31057TIP3 OH249744 1.908 7.930 1.672 -0.3903 0.3601 -0.2216 31057TIP3 H149745 1.912 7.933 1.768 -1.8489 -0.9373 -0.0765 31057TIP3 H249746 1.850 8.002 1.648 -0.4721 0.3452 -0.0705 31058TIP3 OH249747 5.510 9.001 3.171 0.3718 -0.2651 0.0783 31058TIP3 H149748 5.520 8.914 3.132 3.2418 0.2549 -0.5787 31058TIP3 H249749 5.458 8.986 3.250 2.2560 -2.9594 0.9756 31059TIP3 OH249750 3.344 8.074 0.201 0.8671 0.4846 0.5714 31059TIP3 H149751 3.267 8.129 0.185 -0.2052 -1.0536 0.1444 31059TIP3 H249752 3.351 8.071 0.297 -1.1025 -1.2194 0.7448 31060TIP3 OH249753 6.223 11.072 2.176 0.1978 0.3039 0.2045 31060TIP3 H149754 6.266 11.121 2.106 0.6696 -0.5167 -0.1012 31060TIP3 H249755 6.286 11.003 2.198 -1.2913 -1.4803 -0.8509 31061TIP3 OH249756 2.864 8.604 1.024 -0.1684 0.1587 -0.0910 31061TIP3 H149757 2.822 8.690 1.028 -1.8912 -0.6899 2.4910 31061TIP3 H249758 2.828 8.562 0.946 -0.9343 0.9928 -0.1922 31062TIP3 OH249759 9.380 5.740 2.776 -0.1850 0.4240 -0.2981 31062TIP3 H149760 9.319 5.809 2.800 -1.4085 -0.7041 -0.0712 31062TIP3 H249761 9.436 5.729 2.853 -0.7790 0.3207 0.1197 31063TIP3 OH249762 8.298 7.832 4.569 0.3598 0.4798 0.3225 31063TIP3 H149763 8.370 7.895 4.555 -0.0556 0.6666 -1.2472 31063TIP3 H249764 8.320 7.787 4.650 2.4513 0.2783 -0.3042 31064TIP3 OH249765 5.619 7.896 10.628 -0.0707 -0.1822 0.1832 31064TIP3 H149766 5.707 7.931 10.618 0.5763 -1.6060 0.6825 31064TIP3 H249767 5.579 7.906 10.541 -0.8480 3.9948 0.8026 31065TIP3 OH249768 7.431 8.327 1.269 0.0312 -0.1140 0.2120 31065TIP3 H149769 7.516 8.351 1.307 0.0975 -1.2171 0.8011 31065TIP3 H249770 7.450 8.250 1.216 -0.4179 0.2945 -0.5667 31066TIP3 OH249771 4.007 8.026 2.319 0.2640 0.3604 -0.1905 31066TIP3 H149772 3.973 8.016 2.230 0.2470 1.2123 -0.2863 31066TIP3 H249773 4.069 8.099 2.313 0.7588 -0.0069 0.3639 31067TIP3 OH249774 10.839 0.459 12.583 0.5279 -0.1476 0.6016 31067TIP3 H149775 10.759 0.416 12.554 0.5548 -0.1176 0.4802 31067TIP3 H249776 10.878 0.494 12.503 -0.9220 2.6004 0.9614 31068TIP3 OH249777 9.110 7.921 1.042 0.2730 0.2678 -0.3594 31068TIP3 H149778 9.052 7.897 0.970 1.1566 -0.8362 -0.7450 31068TIP3 H249779 9.145 8.007 1.018 -1.9377 1.4381 0.3796 31069TIP3 OH249780 6.373 9.126 2.337 0.6761 0.2951 0.0849 31069TIP3 H149781 6.308 9.177 2.385 1.5677 1.0997 0.4757 31069TIP3 H249782 6.332 9.041 2.324 0.7004 -0.2984 3.1096 31070TIP3 OH249783 2.635 2.519 3.849 0.1908 0.3252 0.1686 31070TIP3 H149784 2.728 2.539 3.850 0.3338 -0.3268 0.8135 31070TIP3 H249785 2.630 2.430 3.814 -0.5299 1.7866 -4.0118 31071TIP3 OH249786 5.343 7.054 2.940 -0.0760 0.3208 -0.1702 31071TIP3 H149787 5.432 7.086 2.923 -0.4197 0.4200 -1.9644 31071TIP3 H249788 5.304 7.120 2.997 0.0560 1.8326 -1.7477 31072TIP3 OH249789 4.698 5.914 11.068 -0.5724 -0.3978 -0.0694 31072TIP3 H149790 4.654 5.961 10.997 1.0914 -0.1470 -1.0093 31072TIP3 H249791 4.658 5.827 11.068 -2.1744 0.3069 0.2242 31073TIP3 OH249792 11.297 4.687 3.238 -0.0250 0.5792 0.0959 31073TIP3 H149793 11.296 4.712 3.145 -2.3519 1.3776 0.2733 31073TIP3 H249794 11.260 4.763 3.283 0.8495 0.0960 1.6755 31074TIP3 OH249795 5.214 11.104 13.460 0.0226 0.2554 0.3358 31074TIP3 H149796 5.149 11.081 13.527 0.0257 0.3126 0.3581 31074TIP3 H249797 5.179 11.066 13.380 -0.1734 0.5208 0.2949 31075TIP3 OH249798 2.981 5.968 9.557 -0.2757 0.1600 0.3001 31075TIP3 H149799 2.973 5.891 9.499 -2.0341 0.0422 0.6372 31075TIP3 H249800 3.003 6.040 9.498 1.8798 -0.6521 0.0359 31076TIP3 OH249801 9.627 0.604 11.875 -0.1201 0.0036 0.0815 31076TIP3 H149802 9.613 0.593 11.969 1.2687 -2.7395 0.0626 31076TIP3 H249803 9.619 0.698 11.861 -0.1983 0.5277 2.9629 31077TIP3 OH249804 6.124 9.159 1.819 -0.5935 -0.0540 0.4267 31077TIP3 H149805 6.166 9.242 1.843 0.5225 -0.4191 -0.1973 31077TIP3 H249806 6.069 9.181 1.744 -0.2038 0.1069 0.1840 31078TIP3 OH249807 3.851 9.310 1.605 -0.4221 -0.1077 -0.2382 31078TIP3 H149808 3.784 9.343 1.665 -0.5836 1.9460 -1.4949 31078TIP3 H249809 3.816 9.226 1.574 -1.3058 -0.1777 0.8969 31079TIP3 OH249810 4.993 11.182 1.981 0.8611 0.0035 0.1292 31079TIP3 H149811 4.980 11.117 1.911 -0.5299 1.8888 -1.4870 31079TIP3 H249812 4.926 11.162 2.045 1.5912 -1.2122 0.5521 31080TIP3 OH249813 6.734 10.041 11.289 0.2834 0.0296 1.2289 31080TIP3 H149814 6.790 10.111 11.323 -1.3554 1.5798 0.8914 31080TIP3 H249815 6.748 10.043 11.195 -0.2264 0.3338 1.1576 31081TIP3 OH249816 8.276 2.559 3.651 0.1647 0.2901 0.1366 31081TIP3 H149817 8.295 2.514 3.568 -0.5048 1.2076 -0.5371 31081TIP3 H249818 8.191 2.524 3.678 0.7852 -0.6596 0.9167 31082TIP3 OH249819 9.967 4.433 4.796 0.3135 -0.6115 0.4475 31082TIP3 H149820 10.022 4.398 4.726 1.1352 -1.6337 1.5451 31082TIP3 H249821 9.886 4.459 4.753 0.6656 -1.5262 -0.8271 31083TIP3 OH249822 6.627 8.799 9.859 0.0280 0.7403 -0.3013 31083TIP3 H149823 6.584 8.884 9.868 0.0128 0.7829 -0.7663 31083TIP3 H249824 6.585 8.745 9.926 -0.1799 1.0111 -0.2075 31084TIP3 OH249825 7.123 7.595 12.040 -0.0219 0.2205 -0.0517 31084TIP3 H149826 7.113 7.569 11.948 1.9145 1.1525 -0.5763 31084TIP3 H249827 7.160 7.518 12.083 0.0087 0.1116 -0.2739 31085TIP3 OH249828 10.041 7.225 10.442 0.4908 0.5088 0.2778 31085TIP3 H149829 9.946 7.232 10.449 0.3559 0.4203 -1.2462 31085TIP3 H249830 10.072 7.315 10.453 -0.0066 1.0172 -1.9310 31086TIP3 OH249831 0.770 10.671 1.068 0.0945 -0.6114 0.4078 31086TIP3 H149832 0.735 10.655 0.981 0.6245 0.9577 -0.1393 31086TIP3 H249833 0.731 10.754 1.095 0.9498 -0.4181 1.1057 31087TIP3 OH249834 10.430 8.523 3.223 -0.2796 0.2938 -0.1285 31087TIP3 H149835 10.356 8.581 3.240 -1.7564 -1.8314 1.2349 31087TIP3 H249836 10.470 8.510 3.309 1.6020 1.2154 -0.8126 31088TIP3 OH249837 9.717 1.323 0.693 -0.5280 0.4539 -0.1636 31088TIP3 H149838 9.668 1.394 0.733 -0.6059 0.3588 -0.0908 31088TIP3 H249839 9.651 1.257 0.670 -0.3528 -0.0405 0.6886 31089TIP3 OH249840 7.900 9.455 11.751 0.3727 0.1152 -0.0866 31089TIP3 H149841 7.900 9.544 11.786 -0.6583 -0.0626 0.4092 31089TIP3 H249842 7.980 9.416 11.786 0.6764 0.7478 -0.0546 31090TIP3 OH249843 0.838 5.067 12.623 0.7846 0.8237 0.4667 31090TIP3 H149844 0.746 5.077 12.599 0.4469 0.5125 1.5760 31090TIP3 H249845 0.880 5.034 12.544 -0.1792 0.3362 0.1455 31091TIP3 OH249846 0.257 10.999 10.627 -0.1595 -0.3487 0.2251 31091TIP3 H149847 0.249 10.970 10.536 1.3948 0.6010 -0.2540 31091TIP3 H249848 0.205 11.080 10.631 -0.3326 -0.4598 0.2104 31092TIP3 OH249849 2.844 7.077 0.363 -0.5591 -0.3274 -0.5508 31092TIP3 H149850 2.794 7.130 0.425 0.2084 0.2663 -0.4214 31092TIP3 H249851 2.931 7.118 0.361 0.6196 -2.5342 0.8296 31093TIP3 OH249852 0.679 3.086 4.501 -0.0877 0.4066 0.1955 31093TIP3 H149853 0.635 3.168 4.477 0.1289 0.7704 1.0017 31093TIP3 H249854 0.623 3.018 4.463 0.1478 0.9325 -1.1653 31094TIP3 OH249855 5.133 0.458 5.152 0.7755 0.1083 -0.5014 31094TIP3 H149856 5.070 0.429 5.085 0.4533 -1.3024 0.3725 31094TIP3 H249857 5.209 0.488 5.101 0.6027 -1.0787 -1.5236 31095TIP3 OH249858 0.559 2.923 12.440 0.8521 0.3877 -0.0002 31095TIP3 H149859 0.515 3.003 12.468 0.4154 0.0097 0.4175 31095TIP3 H249860 0.632 2.953 12.385 1.5731 1.1454 1.3232 31096TIP3 OH249861 5.630 3.578 11.900 -0.2562 -0.4557 -0.3172 31096TIP3 H149862 5.560 3.639 11.876 -1.4206 -0.7412 2.0012 31096TIP3 H249863 5.707 3.611 11.855 -1.7104 0.2867 -2.4276 31097TIP3 OH249864 1.958 5.697 0.377 0.9758 -0.3227 0.1260 31097TIP3 H149865 1.989 5.779 0.341 0.4178 -1.0738 -2.2355 31097TIP3 H249866 1.958 5.636 0.303 1.4131 -2.4789 1.7938 31098TIP3 OH249867 10.586 3.151 4.973 -0.0922 -0.4491 -0.3270 31098TIP3 H149868 10.659 3.203 5.006 0.4185 -1.3528 -0.0203 31098TIP3 H249869 10.518 3.216 4.954 0.8095 0.4192 -0.7051 31099TIP3 OH249870 3.044 6.998 2.532 0.5261 -0.5695 0.7291 31099TIP3 H149871 2.995 7.073 2.567 -0.1668 -0.2055 -0.9458 31099TIP3 H249872 3.126 7.036 2.499 -0.7014 -0.1109 -2.0523 31100TIP3 OH249873 2.308 7.786 11.360 0.0388 1.0490 0.2118 31100TIP3 H149874 2.308 7.858 11.296 0.4680 -0.5544 -1.6752 31100TIP3 H249875 2.397 7.751 11.357 0.1511 1.0970 1.9334 31101TIP3 OH249876 11.561 0.453 0.963 -0.2004 0.4859 -0.1299 31101TIP3 H149877 11.483 0.504 0.943 0.4780 0.8571 -1.9724 31101TIP3 H249878 11.529 0.364 0.977 -1.0765 0.8831 0.4799 31102TIP3 OH249879 9.694 0.642 1.002 0.2935 0.1007 -0.2338 31102TIP3 H149880 9.747 0.692 0.940 0.0500 2.6211 1.4662 31102TIP3 H249881 9.741 0.648 1.085 -0.5701 -1.2017 0.3902 31103TIP3 OH249882 3.152 1.600 2.370 -0.1296 -0.1116 0.0395 31103TIP3 H149883 3.060 1.612 2.346 0.1415 0.2169 -0.8914 31103TIP3 H249884 3.191 1.558 2.294 0.1649 -1.7647 1.0548 31104TIP3 OH249885 6.811 3.952 4.297 -0.0527 -0.2090 0.0534 31104TIP3 H149886 6.748 3.972 4.366 -0.9469 -2.0904 -0.1744 31104TIP3 H249887 6.827 4.037 4.255 -0.4002 0.7625 1.7676 31105TIP3 OH249888 7.597 11.373 4.007 0.1101 -0.0917 -0.5366 31105TIP3 H149889 7.525 11.358 4.069 0.8236 0.3301 0.4273 31105TIP3 H249890 7.594 11.299 3.948 -0.7214 -0.4085 -0.1188 31106TIP3 OH249891 11.113 7.732 3.150 0.2726 -0.0895 -0.5555 31106TIP3 H149892 11.044 7.693 3.204 1.0551 1.0793 1.4055 31106TIP3 H249893 11.178 7.661 3.140 0.1276 -0.3170 0.0734 31107TIP3 OH249894 11.293 7.751 2.784 0.0510 -0.1684 -0.8196 31107TIP3 H149895 11.266 7.838 2.814 -0.0822 -0.2988 -0.5543 31107TIP3 H249896 11.388 7.756 2.778 0.3101 -0.7169 1.5487 31108TIP3 OH249897 7.071 6.345 5.083 -0.3513 -0.0971 0.0913 31108TIP3 H149898 7.159 6.307 5.071 -1.0904 -1.7008 -0.4930 31108TIP3 H249899 7.011 6.278 5.050 -1.7471 1.7125 -1.2865 31109TIP3 OH249900 10.113 7.790 3.623 -0.0749 0.1873 0.1027 31109TIP3 H149901 10.171 7.714 3.629 -1.8416 -1.1349 1.5532 31109TIP3 H249902 10.118 7.832 3.709 -2.7241 -1.1876 1.0544 31110TIP3 OH249903 9.102 9.218 4.259 0.9570 0.1620 0.0165 31110TIP3 H149904 9.108 9.168 4.340 1.7218 1.5825 0.8656 31110TIP3 H249905 9.166 9.288 4.268 2.0194 -0.4022 -2.3922 31111TIP3 OH249906 6.509 4.497 1.028 0.1834 -0.1601 -0.0447 31111TIP3 H149907 6.418 4.496 0.999 0.4676 2.6089 -1.3733 31111TIP3 H249908 6.506 4.534 1.116 -0.0344 -1.4445 0.5199 31112TIP3 OH249909 9.031 0.629 4.545 0.1771 0.0887 0.1070 31112TIP3 H149910 9.024 0.712 4.592 1.3848 1.7450 -2.3782 31112TIP3 H249911 8.974 0.640 4.468 0.8695 -1.0957 -0.6050 31113TIP3 OH249912 1.344 9.705 2.100 0.2957 -0.5886 0.0914 31113TIP3 H149913 1.290 9.677 2.174 -1.8139 3.1380 0.2430 31113TIP3 H249914 1.282 9.745 2.039 2.4849 0.4786 -1.5882 31114TIP3 OH249915 5.262 3.534 4.102 0.1157 0.1293 0.0490 31114TIP3 H149916 5.326 3.468 4.129 -0.0775 -0.2147 -0.3092 31114TIP3 H249917 5.190 3.526 4.165 -0.0535 -0.2367 -0.1828 31115TIP3 OH249918 7.405 8.063 0.924 -0.3881 -0.4762 -0.5790 31115TIP3 H149919 7.367 8.059 1.012 1.4664 0.1057 0.2881 31115TIP3 H249920 7.396 8.155 0.898 -0.3375 -0.5157 -0.7354 31116TIP3 OH249921 1.762 10.361 2.665 0.1856 0.1128 -0.2677 31116TIP3 H149922 1.785 10.443 2.621 -2.2130 0.5360 -0.8870 31116TIP3 H249923 1.759 10.384 2.758 -0.4237 0.7384 -0.4341 31117TIP3 OH249924 4.833 11.085 4.002 -0.0527 0.0477 0.3676 31117TIP3 H149925 4.849 11.043 4.086 -0.3728 1.3912 1.1378 31117TIP3 H249926 4.769 11.154 4.021 0.5004 0.9356 -0.8071 31118TIP3 OH249927 2.884 5.863 11.903 0.5254 -0.0462 -0.1003 31118TIP3 H149928 2.801 5.906 11.924 -0.3032 -1.5311 -0.2163 31118TIP3 H249929 2.914 5.908 11.823 1.0158 2.0222 1.1645 31119TIP3 OH249930 0.615 5.202 13.101 0.0036 -0.3719 0.3102 31119TIP3 H149931 0.602 5.297 13.103 0.7442 -0.2446 -0.0851 31119TIP3 H249932 0.689 5.191 13.041 -0.5821 -1.2601 -0.2579 31120TIP3 OH249933 10.592 4.619 1.991 0.2508 0.2125 -0.0260 31120TIP3 H149934 10.553 4.617 1.904 1.3761 1.9587 -0.6230 31120TIP3 H249935 10.683 4.594 1.976 0.6522 1.2992 0.5035 31121TIP3 OH249936 1.957 6.083 1.657 -0.5772 -0.0437 -0.3888 31121TIP3 H149937 1.885 6.129 1.614 -1.1437 0.6608 1.2387 31121TIP3 H249938 1.916 6.039 1.732 0.6509 0.1819 0.4325 31122TIP3 OH249939 5.838 6.062 3.281 -0.1190 -0.3692 -0.3952 31122TIP3 H149940 5.829 6.121 3.207 -0.6695 0.7604 0.5310 31122TIP3 H249941 5.749 6.033 3.300 0.1443 -1.4883 -0.8207 31123TIP3 OH249942 1.111 5.248 1.765 0.5106 -0.1187 0.2438 31123TIP3 H149943 1.087 5.332 1.725 -0.3161 0.5072 1.9539 31123TIP3 H249944 1.205 5.254 1.780 1.0925 -0.8418 -2.5569 31124TIP3 OH249945 1.606 11.197 3.058 -0.2196 0.1380 0.4487 31124TIP3 H149946 1.599 11.292 3.062 -0.2865 0.1321 0.4830 31124TIP3 H249947 1.571 11.167 3.142 2.2422 0.2055 1.5834 31125TIP3 OH249948 5.784 7.810 2.755 0.2113 -0.0855 0.7293 31125TIP3 H149949 5.726 7.771 2.690 -0.0542 0.0224 0.8951 31125TIP3 H249950 5.872 7.785 2.728 0.0608 -0.5775 0.6880 31126TIP3 OH249951 1.327 8.731 12.288 0.3700 0.0883 0.1296 31126TIP3 H149952 1.363 8.653 12.245 -2.3279 -1.5772 0.6262 31126TIP3 H249953 1.235 8.732 12.261 -0.0437 2.2351 1.4203 31127TIP3 OH249954 9.421 6.499 3.686 0.0565 0.1904 -0.2038 31127TIP3 H149955 9.509 6.504 3.649 0.7630 0.0545 1.3638 31127TIP3 H249956 9.422 6.561 3.759 -1.5112 0.9887 -0.8226 31128TIP3 OH249957 0.805 7.659 3.473 -0.4144 -0.1001 0.3931 31128TIP3 H149958 0.867 7.612 3.529 -1.3158 -1.5920 0.1998 31128TIP3 H249959 0.835 7.750 3.475 1.0287 -0.5557 1.2942 31129TIP3 OH249960 11.553 11.523 1.192 -0.1501 -0.1517 -0.1494 31129TIP3 H149961 11.539 11.611 1.228 -1.1370 -0.0986 -0.6260 31129TIP3 H249962 11.563 11.467 1.269 -1.1609 0.1264 0.1908 31130TIP3 OH249963 7.979 7.807 12.459 -0.0899 -0.5537 -0.7110 31130TIP3 H149964 8.047 7.765 12.407 -0.0947 0.5610 -1.6443 31130TIP3 H249965 8.021 7.884 12.496 -0.5320 -0.4817 -0.3425 31131TIP3 OH249966 10.560 7.516 12.185 0.1074 0.4938 -0.1216 31131TIP3 H149967 10.597 7.490 12.270 -0.1685 1.8114 0.4238 31131TIP3 H249968 10.636 7.522 12.127 0.6262 1.9807 0.6759 31132TIP3 OH249969 5.166 8.419 0.068 -0.5950 -0.4363 0.1109 31132TIP3 H149970 5.197 8.329 0.065 -0.0372 -0.2306 -0.4588 31132TIP3 H249971 5.149 8.442 -0.023 3.7352 1.5472 -0.4439 31133TIP3 OH249972 11.053 6.453 13.556 0.0579 -0.7169 -0.2104 31133TIP3 H149973 11.107 6.494 13.488 -1.2670 0.9533 -0.3073 31133TIP3 H249974 10.993 6.396 13.508 -0.5154 0.0480 -0.4232 31134TIP3 OH249975 6.984 5.368 4.113 -0.2706 -1.1551 -0.3584 31134TIP3 H149976 7.057 5.414 4.071 -1.2963 1.3247 0.3976 31134TIP3 H249977 6.929 5.340 4.039 -1.6462 2.4540 -0.8970 31135TIP3 OH249978 7.474 10.092 0.178 -0.1391 0.4584 0.5166 31135TIP3 H149979 7.564 10.063 0.190 -0.5351 -0.3008 1.8478 31135TIP3 H249980 7.449 10.058 0.092 0.7227 0.3725 0.2971 31136TIP3 OH249981 9.146 1.151 2.611 0.4265 -0.1758 0.3518 31136TIP3 H149982 9.214 1.213 2.586 1.4491 -0.8462 1.3635 31136TIP3 H249983 9.139 1.092 2.536 -2.0755 2.3236 -1.5353 31137TIP3 OH249984 3.541 6.586 2.520 0.3740 0.1055 -0.5329 31137TIP3 H149985 3.633 6.567 2.498 -0.3191 -2.4190 -1.5714 31137TIP3 H249986 3.518 6.660 2.464 2.5019 2.7359 1.7762 31138TIP3 OH249987 11.591 5.461 2.199 0.4838 -0.0480 -0.1415 31138TIP3 H149988 11.544 5.487 2.278 0.5949 -2.0110 0.6229 31138TIP3 H249989 11.521 5.433 2.139 0.4950 -0.1758 -0.0956 31139TIP3 OH249990 0.161 7.483 0.545 0.1774 -0.2988 -0.1705 31139TIP3 H149991 0.139 7.554 0.605 0.9654 1.5197 -1.9043 31139TIP3 H249992 0.104 7.411 0.571 -0.7493 0.9822 1.6001 31140TIP3 OH249993 6.285 4.941 1.427 -0.2571 -0.0712 0.2151 31140TIP3 H149994 6.281 4.865 1.369 -1.3405 -0.6088 0.9589 31140TIP3 H249995 6.254 5.014 1.373 -0.8416 -0.4844 -0.0186 31141TIP3 OH249996 11.517 11.265 11.179 0.6792 -0.2745 0.3042 31141TIP3 H149997 11.501 11.184 11.130 0.8862 -1.4694 2.1398 31141TIP3 H249998 11.612 11.269 11.190 0.5800 -0.4617 1.3002 31142TIP3 OH249999 5.445 11.159 12.418 0.5681 0.2424 -0.2029 31142TIP3 H150000 5.515 11.129 12.476 -0.1458 -1.0354 0.0339 31142TIP3 H250001 5.368 11.166 12.475 0.2586 0.6489 -0.6599 31143TIP3 OH250002 3.981 8.012 13.447 0.9085 -0.4204 0.2870 31143TIP3 H150003 4.073 8.005 13.472 0.8026 -0.9947 0.5487 31143TIP3 H250004 3.935 7.961 13.514 0.6312 -2.2569 -1.2201 31144TIP3 OH250005 3.914 6.103 9.931 -0.5233 -0.8125 -0.0645 31144TIP3 H150006 3.963 6.120 9.850 -1.4470 0.4776 -0.3838 31144TIP3 H250007 3.863 6.024 9.912 1.0865 -1.9560 0.1405 31145TIP3 OH250008 2.878 6.158 13.094 -0.4106 0.1032 0.4211 31145TIP3 H150009 2.911 6.218 13.161 1.4102 0.5152 -0.7941 31145TIP3 H250010 2.787 6.186 13.080 0.7289 3.5581 -1.0622 31146TIP3 OH250011 4.399 0.422 0.756 -0.1785 0.4542 0.1516 31146TIP3 H150012 4.331 0.488 0.766 0.0960 0.7501 0.0778 31146TIP3 H250013 4.409 0.385 0.844 0.8559 1.6922 0.5925 31147TIP3 OH250014 1.967 4.034 3.968 0.2364 -0.0438 0.2426 31147TIP3 H150015 1.957 4.006 3.877 1.7304 2.0087 -0.6172 31147TIP3 H250016 1.934 3.959 4.019 -2.5295 -0.5154 -1.9403 31148TIP3 OH250017 10.081 7.914 2.111 0.1817 -0.1740 0.4428 31148TIP3 H150018 10.054 7.985 2.170 -1.4269 -1.0539 0.8209 31148TIP3 H250019 10.092 7.838 2.168 -1.5242 -1.0751 -0.3342 31149TIP3 OH250020 1.320 7.507 3.991 0.4362 0.5694 0.5103 31149TIP3 H150021 1.406 7.545 3.973 0.9648 -0.6839 0.2794 31149TIP3 H250022 1.267 7.530 3.915 0.4820 1.5578 0.7653 31150TIP3 OH250023 1.999 5.206 5.048 0.0699 0.5658 0.3294 31150TIP3 H150024 2.002 5.111 5.038 -1.4324 0.5434 -0.1829 31150TIP3 H250025 2.080 5.228 5.093 0.6855 -0.8960 -0.0162 31151TIP3 OH250026 11.464 0.941 0.064 -0.1504 0.3827 -0.5590 31151TIP3 H150027 11.460 0.945 -0.031 -1.8958 0.8277 -0.5015 31151TIP3 H250028 11.397 1.003 0.094 -0.0361 -0.1705 0.9426 31152TIP3 OH250029 2.415 4.981 0.185 -0.0194 -0.7516 -0.8595 31152TIP3 H150030 2.341 4.965 0.126 -0.2858 -2.8790 -0.0290 31152TIP3 H250031 2.381 4.964 0.272 0.9545 0.1958 -0.2642 31153TIP3 OH250032 5.911 0.032 9.109 0.6421 -0.0674 -0.4708 31153TIP3 H150033 5.931 0.044 9.016 -0.8332 0.7480 -0.7144 31153TIP3 H250034 5.864 -0.051 9.113 -1.1153 0.8698 -0.7893 31154TIP3 OH250035 5.763 10.605 3.462 -0.6496 0.5054 0.7622 31154TIP3 H150036 5.706 10.528 3.456 0.6078 -0.3671 -0.9957 31154TIP3 H250037 5.768 10.637 3.372 0.6902 1.2545 1.0914 31155TIP3 OH250038 9.655 10.326 3.341 -0.4769 0.2122 0.1648 31155TIP3 H150039 9.651 10.354 3.249 -0.8554 0.6298 0.3093 31155TIP3 H250040 9.600 10.388 3.388 -2.2932 -1.4258 0.3277 31156TIP3 OH250041 1.132 5.409 2.533 -0.3807 -0.1161 -0.4886 31156TIP3 H150042 1.041 5.428 2.511 -0.8573 -0.9164 0.6671 31156TIP3 H250043 1.154 5.475 2.600 0.3815 1.0006 -1.7989 31157TIP3 OH250044 1.887 5.599 11.452 -0.0065 0.9390 -0.0133 31157TIP3 H150045 1.895 5.561 11.539 -1.0255 -1.6226 -0.9397 31157TIP3 H250046 1.976 5.600 11.417 0.0950 -0.6283 0.1045 31158TIP3 OH250047 11.201 9.716 9.756 0.1855 0.1310 0.0389 31158TIP3 H150048 11.131 9.694 9.817 0.0970 1.2374 0.3652 31158TIP3 H250049 11.155 9.744 9.676 0.0675 3.5477 1.1428 31159TIP3 OH250050 0.652 8.611 3.668 0.3596 -0.4289 -0.1245 31159TIP3 H150051 0.659 8.623 3.763 1.5505 -2.5617 0.1323 31159TIP3 H250052 0.599 8.685 3.638 -0.0381 0.3113 2.1919 31160TIP3 OH250053 4.938 0.921 5.119 0.1470 -0.0974 -0.1341 31160TIP3 H150054 4.895 0.948 5.200 0.6472 -1.3125 0.5646 31160TIP3 H250055 4.895 0.839 5.094 1.9716 -1.3477 0.5842 31161TIP3 OH250056 2.623 4.967 1.925 0.3198 -0.3498 -0.1162 31161TIP3 H150057 2.577 5.048 1.945 1.8496 1.1265 -2.1584 31161TIP3 H250058 2.712 4.994 1.901 1.2263 -2.7444 0.2509 31162TIP3 OH250059 0.800 4.615 10.414 0.1352 -0.5437 0.6100 31162TIP3 H150060 0.768 4.679 10.351 0.1834 -1.5825 -0.4933 31162TIP3 H250061 0.804 4.663 10.497 -0.3832 0.7085 -0.0690 31163TIP3 OH250062 2.285 2.837 1.439 -0.3657 0.2435 0.0387 31163TIP3 H150063 2.196 2.869 1.423 -0.0869 0.5760 -0.9178 31163TIP3 H250064 2.275 2.743 1.451 -0.7275 0.1105 -1.2057 31164TIP3 OH250065 4.469 0.791 0.557 0.4494 0.4085 -0.2943 31164TIP3 H150066 4.504 0.713 0.599 -4.4829 -1.4842 0.9023 31164TIP3 H250067 4.501 0.864 0.610 1.9843 -1.0855 0.9349 31165TIP3 OH250068 1.438 7.771 12.801 -0.2694 -0.2958 -0.2250 31165TIP3 H150069 1.419 7.821 12.722 0.0398 1.2382 0.6422 31165TIP3 H250070 1.438 7.680 12.772 -2.1747 0.0806 -1.5907 31166TIP3 OH250071 7.534 4.270 8.959 0.5242 0.4747 -0.3856 31166TIP3 H150072 7.619 4.312 8.974 0.0783 1.2670 -0.0140 31166TIP3 H250073 7.474 4.315 9.018 -0.0761 -0.3740 -0.3274 31167TIP3 OH250074 1.628 1.634 13.598 0.2368 0.5304 -0.3569 31167TIP3 H150075 1.537 1.656 13.579 0.1629 -0.2266 -0.9617 31167TIP3 H250076 1.626 1.597 13.686 -0.0524 0.4739 -0.3863 31168TIP3 OH250077 2.913 6.233 2.479 -0.0383 -0.5662 0.4914 31168TIP3 H150078 2.990 6.208 2.529 0.7489 0.6944 -0.0268 31168TIP3 H250079 2.873 6.303 2.531 0.2899 0.1343 -0.1717 31169TIP3 OH250080 8.862 3.904 9.498 0.0088 -0.0549 0.7080 31169TIP3 H150081 8.880 3.811 9.486 -1.2680 -0.2884 0.4015 31169TIP3 H250082 8.938 3.949 9.461 0.3287 -0.9626 0.2368 31170TIP3 OH250083 4.416 9.744 3.914 -0.0423 -0.2346 0.1087 31170TIP3 H150084 4.443 9.824 3.869 -0.9484 0.5436 0.8850 31170TIP3 H250085 4.494 9.688 3.913 1.1997 1.3913 1.1322 31171TIP3 OH250086 0.031 4.379 1.720 -0.1445 0.1927 0.4185 31171TIP3 H150087 -0.016 4.420 1.647 0.2217 0.9592 0.6057 31171TIP3 H250088 0.103 4.439 1.739 0.9976 -1.0191 0.0611 31172TIP3 OH250089 1.891 4.781 2.963 0.5861 -0.1768 0.3066 31172TIP3 H150090 1.857 4.858 3.008 -1.0377 -0.4109 -0.4469 31172TIP3 H250091 1.882 4.711 3.028 1.9428 0.2108 0.9467 31173TIP3 OH250092 5.890 6.687 3.642 -0.4749 -0.0530 0.1147 31173TIP3 H150093 5.935 6.641 3.572 -0.2458 -0.1399 0.3153 31173TIP3 H250094 5.886 6.624 3.714 -1.7253 -0.3561 -0.2031 31174TIP3 OH250095 0.149 0.056 11.641 -0.0469 -0.5023 -0.0568 31174TIP3 H150096 0.238 0.027 11.661 -0.0141 -0.0425 0.4892 31174TIP3 H250097 0.159 0.112 11.563 0.2162 -0.0395 0.3020 31175TIP3 OH250098 5.114 3.037 1.261 -0.0914 0.0123 0.1751 31175TIP3 H150099 5.100 3.110 1.201 0.7750 -0.0993 -0.1712 31175TIP3 H250100 5.205 3.012 1.248 -0.6578 -1.8647 -0.5299 31176TIP3 OH250101 2.115 8.503 4.986 -0.1260 0.0489 0.1221 31176TIP3 H150102 2.068 8.427 5.021 -0.5518 -0.7268 -1.9363 31176TIP3 H250103 2.205 8.472 4.974 -0.2264 -0.0546 -0.4157 31177TIP3 OH250104 0.284 0.061 2.723 0.0384 -0.2531 -0.4941 31177TIP3 H150105 0.357 0.094 2.671 -0.4973 0.5558 -0.7594 31177TIP3 H250106 0.285 -0.034 2.710 2.0738 -0.4960 0.8651 31178TIP3 OH250107 0.737 6.869 4.486 0.1143 -0.3320 -0.7691 31178TIP3 H150108 0.757 6.908 4.401 -1.9246 0.6361 -0.8419 31178TIP3 H250109 0.735 6.943 4.547 -0.9494 -0.6882 -0.3575 31179TIP3 OH250110 7.458 9.294 4.306 -0.1798 0.1551 -0.2526 31179TIP3 H150111 7.413 9.361 4.254 -2.6604 -1.8833 -0.9638 31179TIP3 H250112 7.500 9.343 4.377 -0.0837 2.6210 -1.8793 31180TIP3 OH250113 9.630 4.139 2.024 -0.5425 0.6546 0.9441 31180TIP3 H150114 9.590 4.060 1.986 0.4842 0.3656 0.4397 31180TIP3 H250115 9.712 4.108 2.062 -0.6216 1.3074 1.6758 31181TIP3 OH250116 1.916 5.959 10.239 -0.6117 -0.0654 0.3179 31181TIP3 H150117 1.946 6.001 10.159 -0.3945 0.8093 0.8341 31181TIP3 H250118 1.922 6.028 10.305 -0.5454 -0.8312 1.1375 31182TIP3 OH250119 5.422 5.492 1.631 0.0617 0.8361 -0.0327 31182TIP3 H150120 5.360 5.556 1.594 1.1961 2.1534 0.2817 31182TIP3 H250121 5.414 5.416 1.573 -2.3707 0.6554 0.4170 31183TIP3 OH250122 3.219 6.390 3.375 -0.2621 0.5702 0.3407 31183TIP3 H150123 3.164 6.465 3.397 1.1044 1.2204 1.7334 31183TIP3 H250124 3.260 6.414 3.292 0.0606 1.3497 0.7050 31184TIP3 OH250125 7.447 5.996 2.522 0.2906 -0.2055 0.3362 31184TIP3 H150126 7.517 6.061 2.511 0.6212 -0.4410 0.9921 31184TIP3 H250127 7.490 5.921 2.562 -0.5856 0.1510 2.0418 31185TIP3 OH250128 9.016 8.284 9.891 1.1646 0.3612 -0.4035 31185TIP3 H150129 8.977 8.351 9.835 2.0452 0.5184 -0.8624 31185TIP3 H250130 9.038 8.212 9.831 2.3704 0.6441 -0.3223 31186TIP3 OH250131 1.654 7.123 10.646 0.0116 -0.4087 -0.1415 31186TIP3 H150132 1.706 7.043 10.639 0.2620 -0.2794 0.1944 31186TIP3 H250133 1.568 7.098 10.613 0.4621 -0.4498 -1.3266 31187TIP3 OH250134 5.655 4.808 1.067 0.0457 0.7316 0.0671 31187TIP3 H150135 5.707 4.801 0.987 1.3365 0.5796 0.9030 31187TIP3 H250136 5.643 4.902 1.079 0.1821 0.7697 -0.0918 31188TIP3 OH250137 2.859 5.529 3.687 -0.4943 -0.0928 -0.2646 31188TIP3 H150138 2.856 5.584 3.609 -1.3305 -3.2494 -2.6432 31188TIP3 H250139 2.953 5.520 3.706 -0.3165 1.4118 -0.3030 31189TIP3 OH250140 6.085 7.084 4.722 -0.4490 -0.1182 0.0248 31189TIP3 H150141 6.155 7.034 4.764 0.4033 0.3990 -0.7376 31189TIP3 H250142 6.056 7.028 4.650 -1.1160 -0.5073 0.5838 31190TIP3 OH250143 10.892 5.787 10.884 -0.4846 0.3412 -0.5769 31190TIP3 H150144 10.838 5.826 10.815 -0.0969 1.7701 -0.0976 31190TIP3 H250145 10.835 5.722 10.925 -0.4914 -1.0861 -2.6867 31191TIP3 OH250146 7.521 4.182 2.157 0.2031 -0.0417 0.8441 31191TIP3 H150147 7.448 4.134 2.117 0.6694 0.6760 -0.9570 31191TIP3 H250148 7.484 4.266 2.182 0.7308 1.0997 -1.8304 31192TIP3 OH250149 0.661 10.353 10.607 -0.2642 0.3263 -0.0525 31192TIP3 H150150 0.636 10.430 10.657 -0.5682 0.0291 0.2605 31192TIP3 H250151 0.715 10.302 10.667 0.8613 0.8159 -0.6192 31193TIP3 OH250152 7.375 10.855 0.587 -0.2172 -0.4846 -0.3324 31193TIP3 H150153 7.292 10.837 0.543 -0.4279 1.5398 -0.8688 31193TIP3 H250154 7.351 10.912 0.660 0.4382 -1.8479 1.0032 31194TIP3 OH250155 8.686 6.805 3.775 -0.7264 -0.4298 0.1177 31194TIP3 H150156 8.737 6.729 3.803 0.2881 0.4604 0.7555 31194TIP3 H250157 8.631 6.772 3.703 -0.2076 -1.7169 0.2864 31195TIP3 OH250158 4.827 5.037 2.968 -0.9116 0.2908 0.0220 31195TIP3 H150159 4.750 5.049 3.023 0.1708 1.3167 1.3617 31195TIP3 H250160 4.901 5.062 3.023 0.3021 0.4189 -1.5897 31196TIP3 OH250161 1.082 4.377 9.379 0.2567 0.3997 -0.6530 31196TIP3 H150162 1.114 4.346 9.295 4.2488 0.2261 0.7241 31196TIP3 H250163 1.101 4.471 9.378 -0.9265 0.6642 -0.3798 31197TIP3 OH250164 5.942 9.269 3.418 0.2371 0.3756 0.9564 31197TIP3 H150165 6.019 9.226 3.454 -1.0328 -0.3875 2.9310 31197TIP3 H250166 5.953 9.264 3.323 2.0750 -0.6720 1.1868 31198TIP3 OH250167 10.709 10.021 1.678 -0.0097 -0.1047 0.0346 31198TIP3 H150168 10.759 9.941 1.693 -0.0722 -0.5022 -1.7231 31198TIP3 H250169 10.686 10.051 1.766 3.3184 0.1166 0.9782 31199TIP3 OH250170 4.929 1.890 4.736 -0.1504 -0.5684 0.8452 31199TIP3 H150171 4.877 1.815 4.706 0.4158 -1.1246 1.2237 31199TIP3 H250172 4.919 1.955 4.667 -1.5334 -0.5688 1.0084 31200TIP3 OH250173 9.046 6.542 9.993 -0.0408 -0.0858 -0.1058 31200TIP3 H150174 9.045 6.577 10.083 -1.5378 0.2688 -0.2286 31200TIP3 H250175 9.107 6.599 9.947 0.5747 -0.1260 0.6418 31201TIP3 OH250176 7.715 4.001 3.366 -0.1880 0.0240 0.2596 31201TIP3 H150177 7.773 4.077 3.357 -1.0301 0.5361 -1.0978 31201TIP3 H250178 7.630 4.037 3.388 -0.3035 -0.6305 0.9168 31202TIP3 OH250179 0.547 7.429 11.808 0.1065 -0.1396 -0.6616 31202TIP3 H150180 0.507 7.353 11.765 -0.4412 -0.4427 0.3657 31202TIP3 H250181 0.513 7.504 11.759 -1.2364 -0.4294 -0.2099 31203TIP3 OH250182 6.723 9.378 3.170 0.5218 -0.5126 0.5223 31203TIP3 H150183 6.637 9.343 3.194 0.2516 0.2901 0.7332 31203TIP3 H250184 6.744 9.336 3.087 -0.3681 -0.2193 0.1423 31204TIP3 OH250185 11.323 4.267 11.686 -0.3936 -0.0558 0.2782 31204TIP3 H150186 11.386 4.335 11.659 3.0036 -2.9702 0.1953 31204TIP3 H250187 11.322 4.272 11.782 1.0077 -0.7629 0.3535 31205TIP3 OH250188 6.435 2.713 12.610 0.2214 -0.0389 0.7406 31205TIP3 H150189 6.484 2.767 12.672 2.4868 -2.4928 1.2662 31205TIP3 H250190 6.495 2.701 12.537 -1.3265 0.4284 -0.6608 31206TIP3 OH250191 2.366 6.410 11.414 -0.0638 -0.1199 -0.0766 31206TIP3 H150192 2.407 6.375 11.334 0.0327 -1.0965 0.3771 31206TIP3 H250193 2.292 6.461 11.383 -1.2310 -2.1036 -0.7646 31207TIP3 OH250194 11.494 3.021 0.320 -0.0414 0.4040 0.1143 31207TIP3 H150195 11.548 3.071 0.381 -1.0575 -0.2974 1.6505 31207TIP3 H250196 11.446 2.959 0.375 -1.0128 -0.2634 -1.4048 31208TIP3 OH250197 7.240 10.255 3.259 0.0292 -0.0991 -0.3507 31208TIP3 H150198 7.249 10.203 3.339 -0.0364 0.8127 0.2620 31208TIP3 H250199 7.314 10.227 3.205 1.1824 0.5932 0.8026 31209TIP3 OH250200 3.597 8.925 12.501 -0.3321 -0.1476 -0.6943 31209TIP3 H150201 3.594 8.931 12.597 0.4639 -1.1554 -0.5848 31209TIP3 H250202 3.560 8.839 12.482 -0.8424 0.2088 -1.3238 31210TIP3 OH250203 6.328 7.838 2.072 -0.0361 0.2392 -0.2356 31210TIP3 H150204 6.310 7.779 1.999 1.4604 -0.9241 0.2851 31210TIP3 H250205 6.422 7.853 2.068 0.3989 -1.1564 2.3531 31211TIP3 OH250206 5.704 11.274 2.935 0.0170 0.1607 0.3856 31211TIP3 H150207 5.740 11.354 2.973 0.8094 0.3035 -0.6445 31211TIP3 H250208 5.692 11.215 3.010 0.8248 0.7052 0.9511 31212TIP3 OH250209 6.390 8.537 12.451 -0.7204 -0.0295 -0.1855 31212TIP3 H150210 6.364 8.584 12.530 1.0760 -1.3342 1.2813 31212TIP3 H250211 6.335 8.459 12.450 -1.0467 0.2026 -0.4822 31213TIP3 OH250212 0.445 8.630 4.693 0.3942 -0.4718 0.2402 31213TIP3 H150213 0.423 8.705 4.637 0.0205 1.4575 2.7626 31213TIP3 H250214 0.522 8.592 4.652 0.1708 0.8258 -1.5397 31214TIP3 OH250215 1.236 5.292 8.676 0.4352 0.0110 0.1001 31214TIP3 H150216 1.247 5.327 8.588 2.1266 1.3631 0.7898 31214TIP3 H250217 1.142 5.295 8.691 0.2452 1.1011 -1.1393 31215TIP3 OH250218 1.916 1.057 1.400 -0.3442 -0.2546 0.1296 31215TIP3 H150219 1.963 1.053 1.317 -0.9118 -1.8503 -0.1481 31215TIP3 H250220 1.844 0.995 1.390 -0.3887 -0.5232 1.8285 31216TIP3 OH250221 2.415 6.258 0.705 0.4366 -0.7610 -0.3914 31216TIP3 H150222 2.387 6.232 0.792 0.4087 1.6440 0.4114 31216TIP3 H250223 2.507 6.233 0.700 0.6045 -0.4020 0.5914 31217TIP3 OH250224 1.359 8.721 13.616 0.0632 -0.2519 0.3386 31217TIP3 H150225 1.264 8.725 13.610 0.0414 -1.7756 -0.7389 31217TIP3 H250226 1.390 8.767 13.537 0.3018 1.8530 1.5812 31218TIP3 OH250227 7.776 6.516 3.070 0.1009 0.5210 -0.1258 31218TIP3 H150228 7.788 6.610 3.082 1.1156 0.4618 -0.6066 31218TIP3 H250229 7.827 6.476 3.141 -0.7073 0.3263 0.3629 31219TIP3 OH250230 0.122 8.378 0.273 0.1917 -0.7487 0.4282 31219TIP3 H150231 0.168 8.398 0.191 -0.0281 1.3262 0.7421 31219TIP3 H250232 0.118 8.283 0.276 2.9981 -0.9920 -0.4300 31220TIP3 OH250233 10.808 10.843 2.654 -0.1210 -0.3734 -0.4101 31220TIP3 H150234 10.830 10.762 2.700 1.2590 0.1226 -0.1493 31220TIP3 H250235 10.763 10.896 2.719 -0.1569 -0.5480 -0.2915 31221TIP3 OH250236 5.238 10.624 3.761 -0.5545 -0.0656 -0.7510 31221TIP3 H150237 5.235 10.647 3.669 1.5470 0.1364 -0.8259 31221TIP3 H250238 5.274 10.535 3.762 -1.0067 -0.2472 -0.1538 31222TIP3 OH250239 3.205 1.649 0.571 -0.4626 -0.4896 0.3525 31222TIP3 H150240 3.244 1.717 0.517 -2.4673 -0.1487 -0.7957 31222TIP3 H250241 3.193 1.575 0.512 0.9020 -1.5753 1.3696 31223TIP3 OH250242 5.110 6.093 5.134 -0.3231 -0.2585 0.4989 31223TIP3 H150243 5.040 6.049 5.182 -0.9863 -1.0610 -1.1186 31223TIP3 H250244 5.160 6.022 5.094 0.6691 0.3611 0.5983 31224TIP3 OH250245 4.757 8.634 3.059 -0.5515 -0.0340 -0.1512 31224TIP3 H150246 4.725 8.621 2.970 1.0267 2.0144 -1.0791 31224TIP3 H250247 4.848 8.606 3.056 -0.7083 -0.7719 1.0862 31225TIP3 OH250248 0.326 7.862 3.532 -0.5011 0.8525 -0.4961 31225TIP3 H150249 0.303 7.851 3.440 0.3231 -0.0353 -0.6158 31225TIP3 H250250 0.352 7.954 3.539 1.0953 0.5332 -1.5657 31226TIP3 OH250251 9.953 6.335 12.254 0.1187 0.5171 -0.2588 31226TIP3 H150252 9.965 6.430 12.265 -0.5883 0.4074 2.0449 31226TIP3 H250253 10.041 6.301 12.241 0.4229 1.4457 -0.7163 31227TIP3 OH250254 0.460 3.080 13.515 0.2621 -0.2083 0.8093 31227TIP3 H150255 0.539 3.131 13.534 -0.0545 0.9383 -0.7416 31227TIP3 H250256 0.396 3.109 13.579 0.6986 -0.1480 1.2206 31228TIP3 OH250257 3.612 0.922 10.191 -0.1635 -0.1037 0.0372 31228TIP3 H150258 3.621 0.906 10.097 0.2547 -3.1291 0.4839 31228TIP3 H250259 3.687 0.977 10.214 -0.2250 0.5972 -1.3337 31229TIP3 OH250260 1.303 5.377 1.103 -0.1564 -0.4487 0.0816 31229TIP3 H150261 1.327 5.365 1.011 -1.3180 2.1513 -0.6593 31229TIP3 H250262 1.217 5.336 1.111 -1.2750 1.5613 -0.7805 31230TIP3 OH250263 10.975 3.651 3.580 0.3265 0.4178 -0.1578 31230TIP3 H150264 10.953 3.737 3.545 -0.8317 -0.3423 -1.3750 31230TIP3 H250265 10.900 3.627 3.634 0.6645 0.1697 0.2099 31231TIP3 OH250266 0.219 11.176 12.667 -0.4716 -0.2001 0.1691 31231TIP3 H150267 0.153 11.109 12.682 -1.6176 0.9904 0.5424 31231TIP3 H250268 0.288 11.131 12.617 -1.1597 -1.6657 0.5102 31232TIP3 OH250269 3.170 0.309 1.505 -0.3186 0.4683 -0.6448 31232TIP3 H150270 3.094 0.367 1.509 0.5115 1.7247 -2.0952 31232TIP3 H250271 3.244 0.366 1.486 0.8000 -0.8785 -0.5387 31233TIP3 OH250272 3.637 3.994 9.156 -0.2213 -0.1463 -0.4039 31233TIP3 H150273 3.731 4.011 9.155 -0.3432 0.8147 1.1142 31233TIP3 H250274 3.609 4.009 9.065 1.0711 -0.3912 -0.8601 31234TIP3 OH250275 3.064 9.104 10.799 0.3796 -0.1384 0.0409 31234TIP3 H150276 3.079 9.126 10.890 1.0746 -0.6926 0.0660 31234TIP3 H250277 3.150 9.112 10.757 -0.0823 0.9470 -0.7548 31235TIP3 OH250278 9.658 0.423 3.168 0.1536 -0.4013 0.4634 31235TIP3 H150279 9.573 0.422 3.211 -0.3539 0.7391 -0.4517 31235TIP3 H250280 9.645 0.479 3.091 1.7972 0.0165 0.4565 31236TIP3 OH250281 10.056 8.189 10.063 -0.3063 -0.5132 0.0811 31236TIP3 H150282 10.133 8.227 10.104 -0.3163 -0.5935 0.1745 31236TIP3 H250283 9.981 8.229 10.108 -0.3476 0.5781 -0.9061 31237TIP3 OH250284 4.632 6.077 1.885 -0.1431 0.1615 -0.5558 31237TIP3 H150285 4.627 6.142 1.955 0.1296 0.1154 -0.4937 31237TIP3 H250286 4.541 6.050 1.871 -0.0944 -0.6523 0.5531 31238TIP3 OH250287 7.699 4.986 10.770 -0.0620 -0.5791 0.2857 31238TIP3 H150288 7.732 4.906 10.730 1.9784 -0.6908 2.0046 31238TIP3 H250289 7.698 5.050 10.698 -2.2264 -2.1876 -1.2284 31239TIP3 OH250290 8.290 5.594 9.964 -0.1952 -0.2001 -0.3134 31239TIP3 H150291 8.252 5.673 9.925 -0.4799 -0.1820 -0.0032 31239TIP3 H250292 8.266 5.523 9.904 -0.4730 -0.1441 -0.2700 31240TIP3 OH250293 1.561 3.870 5.070 -0.0045 0.3533 -0.0143 31240TIP3 H150294 1.612 3.833 4.997 0.9823 0.9701 0.3324 31240TIP3 H250295 1.626 3.884 5.139 -1.0701 -0.9370 1.2756 31241TIP3 OH250296 8.799 10.369 4.478 0.3369 0.3341 0.6724 31241TIP3 H150297 8.773 10.282 4.446 1.1678 0.1449 0.4839 31241TIP3 H250298 8.888 10.356 4.511 0.9409 1.3710 -0.4694 31242TIP3 OH250299 8.181 10.798 3.284 0.3542 0.2700 0.0731 31242TIP3 H150300 8.269 10.837 3.280 0.2150 0.4952 -1.0536 31242TIP3 H250301 8.155 10.789 3.193 -0.4857 -0.5265 0.3777 31243TIP3 OH250302 1.769 10.241 0.691 0.0790 -0.5916 0.0619 31243TIP3 H150303 1.821 10.207 0.619 -0.8501 -0.5901 -0.6200 31243TIP3 H250304 1.680 10.209 0.675 -0.2964 0.0477 0.7781 31244TIP3 OH250305 3.241 4.838 13.572 -0.6046 -0.1110 0.0428 31244TIP3 H150306 3.174 4.906 13.576 -0.7126 -0.0892 -1.5533 31244TIP3 H250307 3.270 4.838 13.481 0.8845 -0.7860 0.4842 31245TIP3 OH250308 2.439 8.087 2.200 -0.4099 -0.2714 0.3033 31245TIP3 H150309 2.410 8.020 2.262 -0.8979 -1.4976 -1.1727 31245TIP3 H250310 2.513 8.047 2.154 -0.6156 0.2399 -0.5093 31246TIP3 OH250311 1.218 5.853 4.302 -0.1463 -0.2931 0.5827 31246TIP3 H150312 1.273 5.828 4.228 -0.9090 1.5152 -0.6669 31246TIP3 H250313 1.176 5.772 4.329 0.0354 -0.9892 -1.0868 31247TIP3 OH250314 2.709 7.026 8.749 0.6749 -0.2029 -0.1837 31247TIP3 H150315 2.652 7.082 8.801 -0.9408 -1.5296 -0.4486 31247TIP3 H250316 2.776 6.995 8.810 -0.3842 -0.6442 0.7707 31248TIP3 OH250317 9.659 7.490 9.954 -0.2965 -0.5486 -0.6583 31248TIP3 H150318 9.594 7.426 9.926 -1.2582 0.1173 -0.0048 31248TIP3 H250319 9.716 7.501 9.878 -0.1833 -2.0699 -0.8272 31249TIP3 OH250320 4.449 3.021 0.541 0.0370 -0.0238 0.3639 31249TIP3 H150321 4.405 2.997 0.460 0.6112 -2.2641 0.6228 31249TIP3 H250322 4.540 2.994 0.527 0.5296 1.1489 1.1456 31250TIP3 OH250323 0.605 8.800 2.052 0.0999 -0.3806 0.1383 31250TIP3 H150324 0.542 8.728 2.054 -2.1508 1.4693 0.1323 31250TIP3 H250325 0.669 8.777 2.119 -0.7203 -2.2152 0.3677 31251TIP3 OH250326 5.866 8.592 12.863 -0.2827 -0.0139 -0.5761 31251TIP3 H150327 5.841 8.504 12.890 0.6314 -0.5865 -1.5610 31251TIP3 H250328 5.954 8.583 12.827 1.3777 1.8981 2.5270 31252TIP3 OH250329 10.653 10.467 12.637 0.2312 -1.0268 0.1891 31252TIP3 H150330 10.615 10.546 12.597 1.8552 -0.3902 -0.1878 31252TIP3 H250331 10.597 10.449 12.713 0.2003 0.8900 0.6763 31253TIP3 OH250332 11.151 0.742 1.879 0.0056 -0.3400 0.0732 31253TIP3 H150333 11.220 0.724 1.943 1.0453 1.0365 -0.5854 31253TIP3 H250334 11.148 0.663 1.824 2.1080 0.0716 -0.7614 31254TIP3 OH250335 0.584 2.327 0.356 0.5876 0.6863 -0.1378 31254TIP3 H150336 0.652 2.362 0.298 0.9110 -0.7603 -0.6866 31254TIP3 H250337 0.623 2.247 0.392 -0.4686 0.3700 0.3303 31255TIP3 OH250338 3.854 3.011 2.886 0.4385 -0.1036 0.2760 31255TIP3 H150339 3.919 2.941 2.882 -1.4427 -1.9614 0.0880 31255TIP3 H250340 3.826 3.013 2.978 1.3351 1.2786 0.5396 31256TIP3 OH250341 10.599 3.133 11.828 0.0949 -0.3937 0.0739 31256TIP3 H150342 10.510 3.100 11.839 0.3750 -1.2776 -0.1892 31256TIP3 H250343 10.589 3.227 11.815 -0.7521 -0.3958 0.6693 31257TIP3 OH250344 5.987 7.309 4.042 0.1619 0.2765 0.5179 31257TIP3 H150345 5.984 7.399 4.075 2.3626 0.2963 0.8079 31257TIP3 H250346 6.061 7.269 4.088 -0.1757 -1.4039 -0.3201 31258TIP3 OH250347 0.566 3.911 13.574 0.4927 0.3379 -0.2253 31258TIP3 H150348 0.502 3.841 13.588 0.0136 0.5428 -1.2780 31258TIP3 H250349 0.629 3.875 13.512 0.1178 0.8962 -0.9512 31259TIP3 OH250350 6.077 8.030 1.573 -0.0518 -0.4059 0.2130 31259TIP3 H150351 6.140 8.018 1.502 1.3173 0.3414 1.2605 31259TIP3 H250352 6.059 7.941 1.605 0.8001 -0.6017 0.1686 31260TIP3 OH250353 0.503 8.511 12.531 -0.0900 0.2991 -0.3608 31260TIP3 H150354 0.518 8.529 12.624 -0.3407 1.5181 -0.5379 31260TIP3 H250355 0.512 8.597 12.489 -0.6921 -0.1235 -1.3692 31261TIP3 OH250356 0.931 7.611 2.808 -0.1469 -0.1061 -0.1424 31261TIP3 H150357 0.910 7.530 2.761 0.2803 -0.1004 -0.3497 31261TIP3 H250358 0.869 7.676 2.774 -0.6561 -0.4018 0.2050 31262TIP3 OH250359 11.209 3.892 9.578 -0.2983 0.6524 0.3526 31262TIP3 H150360 11.283 3.848 9.620 0.9736 2.6056 0.3186 31262TIP3 H250361 11.231 3.985 9.584 -0.4459 1.1447 -3.8201 31263TIP3 OH250362 10.912 8.831 3.938 -0.2574 0.2511 -0.1376 31263TIP3 H150363 10.991 8.884 3.927 -0.0205 -0.6003 -4.2118 31263TIP3 H250364 10.945 8.744 3.962 -0.2100 0.4912 0.7097 31264TIP3 OH250365 7.632 7.044 2.176 -0.2209 0.0653 -0.0465 31264TIP3 H150366 7.553 7.017 2.222 -0.6964 -0.4008 -1.0960 31264TIP3 H250367 7.620 7.138 2.160 -1.5253 -0.3640 -1.9369 31265TIP3 OH250368 1.331 5.388 2.305 0.3503 0.5342 0.8129 31265TIP3 H150369 1.282 5.397 2.223 2.5172 2.3341 -0.3957 31265TIP3 H250370 1.267 5.407 2.373 -1.1566 0.5427 -0.5245 31266TIP3 OH250371 11.338 6.726 4.071 0.0571 0.4417 -0.0477 31266TIP3 H150372 11.420 6.683 4.094 -0.4555 1.0879 3.5676 31266TIP3 H250373 11.271 6.672 4.113 -1.5938 -0.4367 -3.4132 31267TIP3 OH250374 10.975 0.301 2.759 -0.2804 -0.4679 0.3071 31267TIP3 H150375 11.063 0.338 2.750 -0.6918 0.6076 0.5246 31267TIP3 H250376 10.927 0.334 2.683 -1.2779 1.3387 1.6483 31268TIP3 OH250377 2.775 8.974 4.400 0.7393 0.6233 0.1848 31268TIP3 H150378 2.802 8.947 4.489 0.7336 -1.0397 -0.2751 31268TIP3 H250379 2.694 9.022 4.413 -0.2407 -1.1308 0.9906 31269TIP3 OH250380 9.688 9.860 13.593 0.0193 0.6819 1.0368 31269TIP3 H150381 9.776 9.891 13.616 2.3210 -2.4252 -2.4534 31269TIP3 H250382 9.675 9.892 13.503 -2.1906 0.5063 1.2558 31270TIP3 OH250383 6.694 8.349 2.458 0.5737 -0.0048 0.6391 31270TIP3 H150384 6.705 8.442 2.437 1.6394 -0.2879 -0.1627 31270TIP3 H250385 6.764 8.330 2.521 -0.7061 0.1157 2.1384 31271TIP3 OH250386 6.961 3.753 1.431 0.1729 -0.0091 0.2822 31271TIP3 H150387 6.969 3.830 1.375 1.7680 0.6899 1.3811 31271TIP3 H250388 6.892 3.775 1.494 -0.5361 -0.1702 -0.4298 31272TIP3 OH250389 7.648 5.011 11.840 0.4505 0.3794 -0.1479 31272TIP3 H150390 7.663 4.986 11.749 2.6936 0.1905 0.2201 31272TIP3 H250391 7.663 5.106 11.841 0.0264 0.4509 -0.0178 31273TIP3 OH250392 0.098 1.435 9.469 -0.3796 0.2406 0.3156 31273TIP3 H150393 0.135 1.519 9.444 -0.2074 -0.1703 -0.8416 31273TIP3 H250394 0.092 1.439 9.565 -1.2978 1.9438 0.2156 31274TIP3 OH250395 1.326 9.673 4.663 0.3502 0.6925 -0.0433 31274TIP3 H150396 1.402 9.711 4.709 0.7211 0.8976 -0.8142 31274TIP3 H250397 1.297 9.743 4.604 -2.4705 1.8993 2.4639 31275TIP3 OH250398 8.441 1.053 3.557 0.1575 0.5233 -0.0369 31275TIP3 H150399 8.436 1.111 3.481 1.2284 1.0348 0.2674 31275TIP3 H250400 8.451 1.113 3.631 1.9345 -0.0564 0.2284 31276TIP3 OH250401 0.376 6.227 4.043 0.2409 -0.0498 -0.2880 31276TIP3 H150402 0.342 6.207 4.131 -0.6026 1.5337 -0.2107 31276TIP3 H250403 0.300 6.260 3.995 0.6018 -1.2784 -1.7727 31277TIP3 OH250404 4.756 6.854 4.994 -0.0554 0.1669 -0.1236 31277TIP3 H150405 4.693 6.787 4.968 2.2740 -0.9413 -3.4826 31277TIP3 H250406 4.819 6.808 5.049 -0.2276 0.4292 0.2990 31278TIP3 OH250407 4.477 5.891 0.026 0.6848 0.0493 0.3312 31278TIP3 H150408 4.458 5.857 0.114 -0.0587 -0.9806 -0.2026 31278TIP3 H250409 4.568 5.919 0.031 0.5224 0.4574 1.5609 31279TIP3 OH250410 10.749 11.260 1.625 0.5827 -0.6976 0.1878 31279TIP3 H150411 10.785 11.295 1.544 -2.0362 0.5208 -0.5700 31279TIP3 H250412 10.708 11.335 1.667 -1.3114 -1.9729 0.7596 31280TIP3 OH250413 2.569 3.027 9.682 0.3106 0.6467 0.3909 31280TIP3 H150414 2.477 3.000 9.691 0.6226 -0.2883 1.0211 31280TIP3 H250415 2.600 3.035 9.772 0.6553 1.7035 0.1907 31281TIP3 OH250416 11.064 10.986 3.771 0.2469 0.1499 -0.0066 31281TIP3 H150417 11.091 10.934 3.846 -1.1668 1.0166 1.1503 31281TIP3 H250418 11.043 11.072 3.807 0.4467 0.8909 -1.5441 31282TIP3 OH250419 2.991 7.766 0.160 -0.2619 0.5404 0.5972 31282TIP3 H150420 2.949 7.707 0.098 -0.8831 -0.7922 2.2123 31282TIP3 H250421 3.078 7.731 0.173 -0.1986 0.7056 0.6238 31283TIP3 OH250422 7.950 7.070 13.256 0.6870 0.8548 0.1525 31283TIP3 H150423 7.862 7.088 13.291 0.8925 -0.4029 1.3754 31283TIP3 H250424 7.938 7.071 13.161 -0.6942 0.5367 0.2931 31284TIP3 OH250425 2.105 0.578 4.352 -0.8366 0.2304 -0.1879 31284TIP3 H150426 2.196 0.599 4.373 -1.0987 1.0564 0.1724 31284TIP3 H250427 2.089 0.493 4.392 0.0689 -0.3885 -1.1115 31285TIP3 OH250428 3.443 7.766 10.547 0.1307 0.2834 0.2136 31285TIP3 H150429 3.499 7.698 10.584 -0.6596 0.7624 2.4880 31285TIP3 H250430 3.486 7.792 10.466 2.0750 -0.7903 0.8390 31286TIP3 OH250431 1.217 8.158 1.486 0.9856 -0.1408 -0.4067 31286TIP3 H150432 1.199 8.107 1.407 -0.2297 0.6108 -0.6515 31286TIP3 H250433 1.130 8.183 1.518 1.5007 0.4346 0.5786 31287TIP3 OH250434 0.787 2.447 1.580 -0.0903 0.1637 -0.0910 31287TIP3 H150435 0.793 2.402 1.495 1.9170 -0.8431 0.5247 31287TIP3 H250436 0.789 2.540 1.558 2.0727 -0.0661 -1.1239 31288TIP3 OH250437 11.037 10.193 13.521 0.2093 -0.3444 -0.0372 31288TIP3 H150438 10.955 10.145 13.510 -0.6224 0.7089 1.2062 31288TIP3 H250439 11.094 10.161 13.451 -1.7207 -0.1213 -1.8173 31289TIP3 OH250440 2.073 9.729 0.747 -0.0381 0.3994 -0.3785 31289TIP3 H150441 2.112 9.654 0.702 0.6520 0.4409 0.1217 31289TIP3 H250442 2.085 9.803 0.686 -0.2211 0.2161 -0.6389 31290TIP3 OH250443 10.094 7.886 4.415 0.6018 0.8333 0.2764 31290TIP3 H150444 10.041 7.807 4.424 -0.1867 1.2603 -0.4535 31290TIP3 H250445 10.131 7.901 4.502 1.3322 -0.7207 0.2681 31291TIP3 OH250446 1.924 8.706 2.939 -0.6168 -0.3463 0.0247 31291TIP3 H150447 1.889 8.795 2.950 4.1922 1.6184 1.9522 31291TIP3 H250448 1.886 8.656 3.011 -0.6715 1.2150 1.1362 31292TIP3 OH250449 10.737 2.138 11.596 0.3514 -0.6209 -0.8025 31292TIP3 H150450 10.768 2.106 11.680 -0.4971 -0.0300 -0.2529 31292TIP3 H250451 10.670 2.203 11.617 0.5353 -0.0336 -1.9208 31293TIP3 OH250452 4.135 7.941 3.571 -0.7073 -0.2722 -0.0983 31293TIP3 H150453 4.226 7.960 3.549 0.1606 -1.0656 2.4840 31293TIP3 H250454 4.124 7.849 3.548 -0.8899 -0.1703 -0.4313 31294TIP3 OH250455 7.112 4.007 9.503 -0.0737 0.0355 0.0511 31294TIP3 H150456 7.148 4.033 9.587 0.6587 -1.9632 0.3974 31294TIP3 H250457 7.030 4.057 9.496 1.6884 3.1854 0.1214 31295TIP3 OH250458 11.146 9.480 3.688 0.2339 0.2550 0.2948 31295TIP3 H150459 11.180 9.567 3.708 0.5370 -0.0850 1.3427 31295TIP3 H250460 11.177 9.461 3.600 0.3004 1.1414 0.1266 31296TIP3 OH250461 10.379 3.864 0.893 -0.5645 0.2630 0.4623 31296TIP3 H150462 10.431 3.898 0.966 -2.0421 2.3772 0.6218 31296TIP3 H250463 10.423 3.897 0.815 -1.0150 1.1358 0.5610 31297TIP3 OH250464 8.586 1.331 2.150 0.0685 -0.2883 0.4681 31297TIP3 H150465 8.624 1.277 2.081 -1.7483 -0.2299 -0.6315 31297TIP3 H250466 8.555 1.268 2.215 -1.1263 -0.5703 -0.3326 31298TIP3 OH250467 4.390 0.380 2.153 -0.0427 -0.0606 -0.5632 31298TIP3 H150468 4.407 0.315 2.084 0.1329 -0.3219 -0.2751 31298TIP3 H250469 4.402 0.332 2.235 1.1002 0.5953 -0.3341 31299TIP3 OH250470 0.659 11.432 12.991 -0.3483 -0.2081 -0.4103 31299TIP3 H150471 0.599 11.431 12.916 -0.1232 0.3733 -0.6027 31299TIP3 H250472 0.640 11.514 13.037 1.2149 0.6788 -1.2447 31300TIP3 OH250473 4.982 3.157 2.912 -0.1602 0.0566 0.1619 31300TIP3 H150474 5.054 3.123 2.859 -0.5097 -1.7092 0.7649 31300TIP3 H250475 4.940 3.223 2.856 0.8287 -0.1669 -0.8766 31301TIP3 OH250476 10.673 9.131 10.844 -0.4831 -0.6888 -0.2823 31301TIP3 H150477 10.619 9.071 10.894 -1.3605 0.0931 -0.2703 31301TIP3 H250478 10.695 9.201 10.905 -1.4080 0.1802 -0.9148 31302TIP3 OH250479 1.542 10.189 0.995 -0.3013 -0.2841 0.1412 31302TIP3 H150480 1.460 10.144 1.017 0.1242 -1.5308 -0.7447 31302TIP3 H250481 1.609 10.122 1.007 0.5805 0.6877 0.7088 31303TIP3 OH250482 7.188 4.351 13.458 -0.1297 0.0866 0.1807 31303TIP3 H150483 7.133 4.414 13.412 -0.9390 0.5969 1.7753 31303TIP3 H250484 7.277 4.388 13.451 -0.5109 1.1348 0.6063 31304TIP3 OH250485 3.972 7.371 1.226 -0.0560 0.2528 -0.1248 31304TIP3 H150486 3.969 7.448 1.282 1.1596 1.7932 -2.0363 31304TIP3 H250487 4.053 7.327 1.252 0.0377 0.4617 -0.0581 31305TIP3 OH250488 5.436 0.640 0.385 -0.1940 0.1491 -0.1930 31305TIP3 H150489 5.358 0.686 0.417 -0.7284 -0.5019 -0.5386 31305TIP3 H250490 5.489 0.708 0.343 0.2663 0.9330 1.5553 31306TIP3 OH250491 0.866 9.306 2.388 0.2109 0.2249 0.0757 31306TIP3 H150492 0.925 9.233 2.372 1.2511 0.8319 1.0304 31306TIP3 H250493 0.916 9.367 2.441 -0.1840 2.2645 -1.7640 31307TIP3 OH250494 5.113 1.836 13.311 -0.0480 0.3419 -0.5229 31307TIP3 H150495 5.193 1.813 13.265 0.1924 -0.3210 0.1992 31307TIP3 H250496 5.084 1.918 13.271 0.6042 0.2157 -1.2622 31308TIP3 OH250497 6.433 8.302 13.095 0.0714 -0.2648 -0.2221 31308TIP3 H150498 6.517 8.271 13.128 -0.5101 -0.7448 0.8212 31308TIP3 H250499 6.369 8.240 13.129 -0.7118 0.0962 -1.0126 31309TIP3 OH250500 2.009 6.435 0.346 0.4705 -0.1031 -0.1247 31309TIP3 H150501 2.075 6.367 0.356 0.4001 0.0404 1.4701 31309TIP3 H250502 1.939 6.409 0.406 0.7458 1.7254 1.0576 31310TIP3 OH250503 9.244 2.331 3.873 -0.2528 -0.3195 0.2828 31310TIP3 H150504 9.253 2.262 3.939 2.2293 -0.0973 0.2504 31310TIP3 H250505 9.199 2.402 3.918 -1.1461 -1.2216 0.8668 31311TIP3 OH250506 7.784 1.761 13.242 -0.1685 0.2913 -0.3009 31311TIP3 H150507 7.778 1.706 13.164 0.8372 -2.0491 1.1392 31311TIP3 H250508 7.820 1.703 13.309 -4.7492 0.8396 3.1470 31312TIP3 OH250509 10.344 9.636 3.079 0.0640 -0.0690 -0.4921 31312TIP3 H150510 10.305 9.679 3.155 0.3914 0.0830 -0.4090 31312TIP3 H250511 10.308 9.547 3.081 -0.3479 0.0990 -0.4705 31313TIP3 OH250512 8.399 10.479 11.611 -0.1445 -0.0268 0.9080 31313TIP3 H150513 8.375 10.388 11.627 1.0946 -0.2459 1.6986 31313TIP3 H250514 8.494 10.481 11.626 0.1283 1.0385 -0.7756 31314TIP3 OH250515 0.408 6.336 3.054 -0.3353 -0.3338 -0.3717 31314TIP3 H150516 0.496 6.373 3.060 -0.9213 1.1128 -0.1381 31314TIP3 H250517 0.396 6.287 3.136 0.3347 -0.7305 -0.5118 31315TIP3 OH250518 3.330 4.917 2.753 -0.4213 -0.1606 -0.3123 31315TIP3 H150519 3.363 4.963 2.830 -1.0978 -0.6449 0.2817 31315TIP3 H250520 3.408 4.876 2.714 -0.2180 -0.7738 0.7108 31316TIP3 OH250521 3.225 0.171 0.588 0.2096 -0.2060 0.1097 31316TIP3 H150522 3.281 0.187 0.512 -1.8357 2.3798 -0.9945 31316TIP3 H250523 3.231 0.252 0.639 -0.2678 -1.0278 1.5180 31317TIP3 OH250524 10.953 5.714 11.762 0.0054 -0.2693 -0.5606 31317TIP3 H150525 10.895 5.736 11.689 -0.3006 2.4850 0.3972 31317TIP3 H250526 10.897 5.714 11.839 0.9338 0.8093 0.1628 31318TIP3 OH250527 2.856 8.972 3.740 0.0586 0.3247 -0.0560 31318TIP3 H150528 2.830 8.976 3.649 -0.6868 0.3032 0.1496 31318TIP3 H250529 2.864 8.879 3.760 -0.7256 0.2961 0.1553 31319TIP3 OH250530 4.908 7.781 12.441 -0.5154 -0.4755 0.6156 31319TIP3 H150531 4.838 7.770 12.378 0.1583 0.2497 -0.2924 31319TIP3 H250532 4.879 7.852 12.499 -0.7525 -0.5279 0.5574 31320TIP3 OH250533 0.492 5.153 11.548 0.2660 -0.0327 -0.2360 31320TIP3 H150534 0.439 5.232 11.554 1.6176 1.0067 -1.3250 31320TIP3 H250535 0.535 5.147 11.633 0.4074 0.5878 -0.2608 31321TIP3 OH250536 0.934 10.171 5.023 0.0966 0.5671 0.3426 31321TIP3 H150537 0.940 10.223 4.943 0.6900 1.5043 0.9688 31321TIP3 H250538 0.869 10.217 5.076 0.3168 0.4354 0.7308 31322TIP3 OH250539 10.150 10.591 8.744 0.0886 -0.1406 -0.3784 31322TIP3 H150540 10.064 10.631 8.730 0.3962 0.7650 0.2318 31322TIP3 H250541 10.212 10.654 8.708 0.5416 -0.3514 0.0225 31323TIP3 OH250542 2.672 8.443 2.955 -0.1179 0.6126 -0.1531 31323TIP3 H150543 2.686 8.498 2.878 -0.5717 -0.0431 -0.7164 31323TIP3 H250544 2.579 8.422 2.953 -0.2560 1.0493 0.8996 31324TIP3 OH250545 0.304 9.074 11.035 -0.4616 0.2900 0.5089 31324TIP3 H150546 0.265 8.988 11.019 0.5379 0.2413 -2.1768 31324TIP3 H250547 0.231 9.135 11.029 -0.8256 -0.1860 -0.0340 31325TIP3 OH250548 6.097 8.878 12.297 0.1379 -0.1094 0.0463 31325TIP3 H150549 6.044 8.909 12.224 0.0524 -1.3074 -0.4139 31325TIP3 H250550 6.137 8.958 12.332 1.6579 0.3228 -2.4473 31326TIP3 OH250551 1.381 11.064 12.760 -0.0205 -0.5134 -0.0886 31326TIP3 H150552 1.321 11.127 12.799 -1.0615 -1.1827 -0.5643 31326TIP3 H250553 1.458 11.115 12.737 0.8633 -0.1327 3.1734 31327TIP3 OH250554 5.135 1.621 1.796 -0.8255 -0.6456 0.2913 31327TIP3 H150555 5.067 1.605 1.861 -0.9593 -2.7060 -0.2837 31327TIP3 H250556 5.200 1.553 1.812 0.5921 0.6159 0.1304 31328TIP3 OH250557 10.125 10.617 2.305 -0.1024 -0.2507 0.5991 31328TIP3 H150558 10.127 10.593 2.398 3.0520 1.4756 1.1112 31328TIP3 H250559 10.115 10.713 2.305 0.1190 -0.2034 -0.8327 31329TIP3 OH250560 3.079 5.524 1.612 0.6345 0.3687 -0.6296 31329TIP3 H150561 2.997 5.502 1.568 1.4990 0.6544 -2.4582 31329TIP3 H250562 3.146 5.512 1.546 2.3617 -1.6953 1.3125 31330TIP3 OH250563 11.513 6.410 3.533 0.0951 0.2750 -0.1171 31330TIP3 H150564 11.475 6.475 3.474 0.9003 1.7490 0.9227 31330TIP3 H250565 11.591 6.380 3.488 0.7128 1.4023 0.1532 31331TIP3 OH250566 3.380 5.104 2.940 0.3832 -0.5616 -0.2357 31331TIP3 H150567 3.396 5.197 2.957 0.8608 -0.8094 0.7798 31331TIP3 H250568 3.324 5.076 3.012 0.6409 -1.1661 -0.2653 31332TIP3 OH250569 5.384 8.246 3.572 -0.3898 -0.2862 -0.2680 31332TIP3 H150570 5.439 8.260 3.495 0.0265 1.9673 0.3508 31332TIP3 H250571 5.309 8.304 3.558 -0.8462 -0.6794 0.5192 31333TIP3 OH250572 5.654 10.175 13.295 -0.7349 0.3975 0.3439 31333TIP3 H150573 5.643 10.252 13.350 2.7059 1.7542 -0.5773 31333TIP3 H250574 5.662 10.210 13.206 -2.8395 -1.4534 -0.6715 31334TIP3 OH250575 1.058 9.090 12.792 0.4908 0.3400 -0.1187 31334TIP3 H150576 0.972 9.125 12.769 0.0748 -1.0371 -0.8144 31334TIP3 H250577 1.072 9.118 12.882 -1.4400 -0.7395 0.5870 31335TIP3 OH250578 0.357 5.671 11.918 0.0236 -0.7277 0.0049 31335TIP3 H150579 0.288 5.609 11.944 -1.7144 0.8881 -0.5169 31335TIP3 H250580 0.348 5.744 11.980 -0.3012 0.5535 -1.4964 31336TIP3 OH250581 7.499 4.301 12.047 -0.3724 0.3491 0.2396 31336TIP3 H150582 7.439 4.280 12.120 -0.4343 -0.2093 0.0330 31336TIP3 H250583 7.523 4.392 12.062 -1.7070 0.7695 0.0319 31337TIP3 OH250584 10.298 5.260 2.338 -0.3638 -0.2040 -0.1381 31337TIP3 H150585 10.311 5.316 2.414 0.8552 -2.3850 1.3668 31337TIP3 H250586 10.380 5.264 2.290 -0.8337 0.5155 -0.8929 31338TIP3 OH250587 4.650 11.147 4.361 -1.3731 0.4559 -0.5271 31338TIP3 H150588 4.618 11.073 4.413 -1.4958 -0.8321 -2.3410 31338TIP3 H250589 4.570 11.193 4.334 -1.3871 0.3874 -0.6045 31339TIP3 OH250590 10.111 10.203 11.878 0.4214 -0.4437 -0.1728 31339TIP3 H150591 10.197 10.242 11.893 -0.0589 1.8162 -2.5903 31339TIP3 H250592 10.069 10.203 11.964 2.6445 -1.2697 0.9946 31340TIP3 OH250593 8.712 9.276 13.007 -0.0735 -0.0522 -0.1676 31340TIP3 H150594 8.762 9.295 12.928 0.5087 1.6371 0.5632 31340TIP3 H250595 8.624 9.308 12.988 -1.0147 -3.1240 -1.4951 31341TIP3 OH250596 3.315 10.092 10.483 -0.2039 -0.0285 0.4902 31341TIP3 H150597 3.276 10.015 10.524 -0.8604 0.6304 1.1414 31341TIP3 H250598 3.388 10.058 10.432 0.0815 -0.9795 1.5036 31342TIP3 OH250599 7.030 10.295 4.267 0.0197 0.0085 -0.0859 31342TIP3 H150600 6.938 10.322 4.278 0.5160 1.1303 1.9072 31342TIP3 H250601 7.063 10.289 4.356 1.8113 -0.7113 -0.7660 31343TIP3 OH250602 10.675 5.601 11.748 0.7674 -0.1058 -0.0657 31343TIP3 H150603 10.693 5.661 11.676 -0.9076 0.0438 -0.3810 31343TIP3 H250604 10.609 5.541 11.714 -0.0796 -0.0081 1.3594 31344TIP3 OH250605 9.018 0.874 11.559 -0.0081 -0.0254 -0.0187 31344TIP3 H150606 9.097 0.821 11.559 0.4006 0.5431 -1.0646 31344TIP3 H250607 9.015 0.915 11.645 0.7584 -0.1652 0.0756 31345TIP3 OH250608 3.567 0.037 0.026 -0.6500 -0.3444 -0.2798 31345TIP3 H150609 3.597 -0.022 -0.044 -2.2907 -0.1699 -1.2016 31345TIP3 H250610 3.484 -0.002 0.055 -0.7755 0.4581 0.4633 31346TIP3 OH250611 6.003 11.136 1.492 1.1537 0.0548 -0.0032 31346TIP3 H150612 6.049 11.052 1.484 -0.8798 -0.9708 -2.2391 31346TIP3 H250613 5.962 11.132 1.578 0.6155 -1.5442 -0.2852 31347TIP3 OH250614 8.451 3.077 0.373 0.3504 0.4101 0.4321 31347TIP3 H150615 8.463 3.037 0.459 -0.0841 0.4048 0.4902 31347TIP3 H250616 8.356 3.083 0.361 0.4030 0.3760 -0.0608 31348TIP3 OH250617 3.650 5.941 3.106 -0.6915 -0.2012 0.2078 31348TIP3 H150618 3.586 5.884 3.149 0.6150 -2.2840 -0.4764 31348TIP3 H250619 3.606 5.971 3.027 -2.0331 1.2739 1.4295 31349TIP3 OH250620 10.639 10.939 2.839 -0.1293 0.1605 0.2130 31349TIP3 H150621 10.682 10.989 2.908 1.0015 1.3031 -1.2478 31349TIP3 H250622 10.566 10.895 2.883 -0.0683 1.6442 1.9277 31350TIP3 OH250623 7.941 2.730 12.695 0.2577 -0.0893 0.0703 31350TIP3 H150624 8.011 2.763 12.639 1.0437 1.2702 1.7715 31350TIP3 H250625 7.960 2.637 12.705 3.6362 0.7215 2.8362 31351TIP3 OH250626 4.534 11.050 2.286 0.1640 0.1513 -0.7512 31351TIP3 H150627 4.566 10.963 2.312 -0.0082 0.1010 -0.7050 31351TIP3 H250628 4.441 11.049 2.309 -0.0688 -0.0094 -1.6561 31352TIP3 OH250629 0.763 3.253 12.223 -0.6150 0.4293 -0.7524 31352TIP3 H150630 0.672 3.275 12.242 -0.9637 -0.5172 -1.2335 31352TIP3 H250631 0.807 3.338 12.212 -1.8694 0.9265 -2.4545 31353TIP3 OH250632 0.373 9.806 4.034 -0.0810 -0.0846 -0.2178 31353TIP3 H150633 0.432 9.764 4.096 -0.7148 -0.9834 -0.2135 31353TIP3 H250634 0.348 9.889 4.077 1.0977 0.2657 -0.1904 31354TIP3 OH250635 2.261 8.514 0.601 -0.2363 0.2239 0.0548 31354TIP3 H150636 2.354 8.533 0.600 -0.3859 0.9900 -0.6419 31354TIP3 H250637 2.253 8.435 0.653 1.1937 -1.9522 -2.7742 31355TIP3 OH250638 8.585 9.015 3.577 0.1344 0.3322 0.6494 31355TIP3 H150639 8.577 9.036 3.670 -0.1113 -3.6904 1.7333 31355TIP3 H250640 8.520 8.946 3.562 2.1428 -1.2281 -1.7340 31356TIP3 OH250641 1.045 3.544 3.010 0.0934 -0.2452 -0.0445 31356TIP3 H150642 1.092 3.489 2.946 -0.1634 -0.8094 0.2434 31356TIP3 H250643 1.022 3.623 2.961 -1.0249 -1.1004 -0.9751 31357TIP3 OH250644 0.509 7.375 3.796 0.1032 -0.3157 0.1612 31357TIP3 H150645 0.541 7.463 3.813 -0.5322 -0.4717 2.6888 31357TIP3 H250646 0.543 7.352 3.710 0.9280 2.0874 -0.2146 31358TIP3 OH250647 0.451 11.243 4.912 0.4903 -0.2220 0.1931 31358TIP3 H150648 0.399 11.222 4.834 1.6108 0.7851 -0.8669 31358TIP3 H250649 0.502 11.164 4.929 1.7795 0.2217 -1.3905 31359TIP3 OH250650 4.331 6.157 4.243 0.0484 -0.1852 -0.6508 31359TIP3 H150651 4.310 6.213 4.168 -1.3596 -0.5186 -0.5263 31359TIP3 H250652 4.308 6.210 4.320 0.9352 -0.0685 -0.4491 31360TIP3 OH250653 3.225 10.519 1.414 0.0875 -0.0095 -0.1088 31360TIP3 H150654 3.244 10.573 1.338 0.8862 -0.6717 -0.3926 31360TIP3 H250655 3.173 10.575 1.471 -0.5701 0.4784 -1.1570 31361TIP3 OH250656 6.377 0.273 8.842 -0.4572 -0.0718 -0.2228 31361TIP3 H150657 6.288 0.244 8.863 -0.3178 0.0836 0.6309 31361TIP3 H250658 6.428 0.193 8.835 -0.9297 -0.2433 -2.0711 31362TIP3 OH250659 6.629 1.495 0.694 -0.0013 -0.6111 -0.4027 31362TIP3 H150660 6.709 1.485 0.643 -0.3495 -1.8935 -0.7426 31362TIP3 H250661 6.636 1.429 0.763 -0.4219 -0.2126 0.0299 31363TIP3 OH250662 7.752 10.866 4.821 0.2268 0.4193 -0.2402 31363TIP3 H150663 7.829 10.880 4.767 0.5276 0.7619 0.2770 31363TIP3 H250664 7.785 10.861 4.910 -0.2783 -0.0468 -0.0715 31364TIP3 OH250665 4.275 2.945 0.031 0.5366 -0.3336 0.3923 31364TIP3 H150666 4.183 2.959 0.052 0.8179 -1.1346 2.3469 31364TIP3 H250667 4.275 2.870 -0.030 -0.1088 -0.1743 0.1926 31365TIP3 OH250668 8.061 10.491 13.567 -0.0968 0.2717 -0.4154 31365TIP3 H150669 8.075 10.474 13.660 1.7774 -4.3888 -1.3017 31365TIP3 H250670 7.967 10.511 13.560 -0.5664 -0.6157 2.3246 31366TIP3 OH250671 9.442 10.833 10.089 0.3332 -0.2647 0.2594 31366TIP3 H150672 9.461 10.747 10.126 1.1865 -0.5373 -0.7882 31366TIP3 H250673 9.480 10.895 10.152 -0.5997 -0.6152 1.2046 31367TIP3 OH250674 9.711 8.568 12.037 0.0959 -0.7374 -0.4920 31367TIP3 H150675 9.627 8.566 11.992 0.5661 1.2606 -1.5869 31367TIP3 H250676 9.736 8.476 12.044 -1.3633 -1.2719 -1.7337 31368TIP3 OH250677 11.585 2.005 0.145 0.5212 -0.6456 -0.1754 31368TIP3 H150678 11.604 2.098 0.160 -0.0336 -0.3589 -1.1486 31368TIP3 H250679 11.490 2.001 0.137 0.5514 -1.2857 -0.2517 31369TIP3 OH250680 1.017 6.316 11.883 -0.6787 -0.0876 0.7261 31369TIP3 H150681 1.081 6.277 11.942 -0.2484 -0.2185 0.1829 31369TIP3 H250682 1.062 6.392 11.847 -1.2820 0.5408 1.2878 31370TIP3 OH250683 2.008 11.210 3.036 0.5141 0.2878 -0.0411 31370TIP3 H150684 1.966 11.293 3.062 0.0592 -0.3713 1.4562 31370TIP3 H250685 2.096 11.216 3.073 0.5142 0.1468 -0.0198 31371TIP3 OH250686 5.240 9.895 10.262 0.0619 0.2165 0.5463 31371TIP3 H150687 5.278 9.961 10.321 0.7857 0.8695 -0.5944 31371TIP3 H250688 5.316 9.847 10.228 -0.4276 -0.9070 0.9942 31372TIP3 OH250689 7.750 0.467 11.878 -0.0371 -0.0487 -0.1341 31372TIP3 H150690 7.840 0.500 11.876 -0.6554 1.8050 0.8477 31372TIP3 H250691 7.699 0.531 11.829 -1.1312 -0.0081 1.0108 31373TIP3 OH250692 5.175 7.530 3.605 -0.1013 -0.8057 -0.3239 31373TIP3 H150693 5.167 7.626 3.611 1.0345 -0.7397 0.5106 31373TIP3 H250694 5.104 7.497 3.659 0.3228 -0.4010 0.4980 31374TIP3 OH250695 2.176 4.360 0.878 0.0391 0.3521 0.0681 31374TIP3 H150696 2.169 4.414 0.799 -1.4262 -0.9443 -0.7622 31374TIP3 H250697 2.270 4.351 0.893 0.3313 2.5986 -0.0822 31375TIP3 OH250698 0.771 6.102 0.201 -0.0624 -0.4149 0.4165 31375TIP3 H150699 0.771 6.063 0.288 -0.6554 0.2089 0.7014 31375TIP3 H250700 0.719 6.041 0.147 1.4332 -1.5092 0.1534 31376TIP3 OH250701 5.800 4.221 3.949 -0.9903 0.5702 0.3718 31376TIP3 H150702 5.823 4.144 4.002 -0.3538 0.6117 0.1617 31376TIP3 H250703 5.842 4.294 3.994 1.9271 0.2770 -1.6388 31377TIP3 OH250704 1.424 4.584 8.956 -0.6397 -0.0533 -0.0512 31377TIP3 H150705 1.450 4.609 9.044 -1.8966 -0.0567 0.3414 31377TIP3 H250706 1.503 4.547 8.917 -0.3759 -1.2463 1.5094 31378TIP3 OH250707 11.304 3.373 12.253 0.2649 -0.2131 0.1857 31378TIP3 H150708 11.312 3.399 12.344 3.8091 0.5251 -0.1829 31378TIP3 H250709 11.314 3.454 12.203 0.6475 -0.8710 -0.8534 31379TIP3 OH250710 1.011 7.375 0.852 -0.3874 -0.2405 -0.2239 31379TIP3 H150711 1.102 7.345 0.849 -0.1971 0.3486 -0.5630 31379TIP3 H250712 0.960 7.296 0.865 0.2515 -0.4429 1.2363 31380TIP3 OH250713 5.303 10.353 4.312 0.5634 1.1734 0.2778 31380TIP3 H150714 5.364 10.423 4.288 0.4386 1.2490 0.1827 31380TIP3 H250715 5.338 10.276 4.266 -1.2140 1.8632 -2.4966 31381TIP3 OH250716 1.144 4.026 4.833 0.0226 0.3134 -0.5459 31381TIP3 H150717 1.104 4.107 4.804 0.3280 1.5258 2.1189 31381TIP3 H250718 1.076 3.959 4.819 -1.8925 1.7927 1.0814 31382TIP3 OH250719 7.122 4.403 11.777 0.2939 -0.0719 -0.3185 31382TIP3 H150720 7.146 4.482 11.825 -1.0720 0.8438 -1.1112 31382TIP3 H250721 7.033 4.419 11.746 0.2243 -1.6677 -1.0263 31383TIP3 OH250722 1.984 7.127 11.555 -0.9653 -0.4052 0.3147 31383TIP3 H150723 1.978 7.215 11.592 -1.5129 -0.9161 1.4832 31383TIP3 H250724 2.071 7.123 11.517 -0.9238 0.6318 0.2764 31384TIP3 OH250725 3.784 1.284 5.206 0.7348 0.6518 -0.1357 31384TIP3 H150726 3.836 1.291 5.286 -0.7661 3.2593 0.7484 31384TIP3 H250727 3.706 1.237 5.232 1.2608 -0.5566 -0.6917 31385TIP3 OH250728 4.290 3.784 13.499 0.2099 0.2757 0.2085 31385TIP3 H150729 4.364 3.727 13.478 -0.0810 0.3539 -1.1360 31385TIP3 H250730 4.259 3.816 13.413 -1.5815 -0.0121 0.7085 31386TIP3 OH250731 8.991 11.136 4.229 0.0336 0.5744 0.2646 31386TIP3 H150732 9.045 11.133 4.307 0.0942 -0.2146 0.1995 31386TIP3 H250733 8.901 11.138 4.262 -0.0387 -1.8622 0.3823 31387TIP3 OH250734 9.704 9.743 0.604 -0.1154 -0.8835 -0.3981 31387TIP3 H150735 9.768 9.752 0.533 0.4933 0.5744 0.2957 31387TIP3 H250736 9.666 9.831 0.612 -1.8547 -1.6072 -0.4615 31388TIP3 OH250737 10.477 4.668 2.405 -0.8146 0.0485 -0.4601 31388TIP3 H150738 10.447 4.736 2.344 -1.6254 0.2575 0.1531 31388TIP3 H250739 10.477 4.710 2.491 -1.8017 -0.8437 0.0087 31389TIP3 OH250740 9.859 6.809 4.714 -0.4690 1.0105 0.3385 31389TIP3 H150741 9.818 6.824 4.799 1.0748 1.0373 1.1179 31389TIP3 H250742 9.951 6.790 4.735 0.0732 1.5989 -1.3573 31390TIP3 OH250743 2.403 11.034 1.608 -0.1818 0.0299 0.2873 31390TIP3 H150744 2.321 11.000 1.572 -0.2326 1.4777 -1.0789 31390TIP3 H250745 2.471 10.987 1.560 -0.2195 -0.3796 0.6334 31391TIP3 OH250746 10.802 1.820 0.624 0.1835 -0.6315 0.4696 31391TIP3 H150747 10.752 1.743 0.650 0.3639 -0.6965 0.6226 31391TIP3 H250748 10.883 1.784 0.587 0.1582 -0.5230 0.3067 31392TIP3 OH250749 11.170 8.091 2.236 0.1763 0.2354 -0.3652 31392TIP3 H150750 11.161 8.068 2.328 0.3463 0.7956 -0.2015 31392TIP3 H250751 11.096 8.148 2.218 0.6403 0.8620 -0.3273 31393TIP3 OH250752 7.918 8.835 10.175 0.1688 -0.1754 0.0922 31393TIP3 H150753 7.977 8.814 10.102 0.1354 0.9423 -0.2625 31393TIP3 H250754 7.859 8.901 10.140 -0.5662 -0.4410 0.8028 31394TIP3 OH250755 5.839 6.828 3.902 -0.4815 0.5714 0.3259 31394TIP3 H150756 5.904 6.896 3.922 -0.0311 0.4950 -0.8083 31394TIP3 H250757 5.876 6.781 3.827 -0.7256 -1.0277 1.1806 31395TIP3 OH250758 11.506 6.163 2.882 -0.3684 0.1688 -0.1634 31395TIP3 H150759 11.529 6.213 2.804 2.0211 -1.6002 -0.7483 31395TIP3 H250760 11.590 6.128 2.913 -1.6555 -1.9465 1.2089 31396TIP3 OH250761 8.332 7.636 3.234 0.4841 -0.1635 0.7242 31396TIP3 H150762 8.259 7.643 3.172 -0.0809 2.8036 1.5955 31396TIP3 H250763 8.410 7.650 3.180 -0.0372 3.1087 0.5985 31397TIP3 OH250764 11.608 1.652 2.773 -0.4092 0.3886 -0.2652 31397TIP3 H150765 11.658 1.582 2.732 -1.5142 -1.4189 1.2971 31397TIP3 H250766 11.534 1.667 2.714 -0.6629 -0.4495 -0.1682 31398TIP3 OH250767 4.619 3.831 12.279 -0.2033 -0.6307 -0.7312 31398TIP3 H150768 4.631 3.915 12.325 -1.4225 -1.0290 0.4108 31398TIP3 H250769 4.702 3.786 12.290 -0.1032 -0.2631 0.1982 31399TIP3 OH250770 5.857 1.007 0.682 0.1171 0.0045 0.8648 31399TIP3 H150771 5.852 1.101 0.698 1.4684 0.4040 -0.7547 31399TIP3 H250772 5.775 0.973 0.717 -0.8914 1.9342 0.5577 31400TIP3 OH250773 8.037 1.054 1.666 0.1807 -0.0743 -0.0074 31400TIP3 H150774 8.075 1.063 1.753 1.2030 0.6556 -0.5017 31400TIP3 H250775 8.111 1.067 1.606 -0.5510 -0.2861 -0.9805 31401TIP3 OH250776 2.330 11.490 2.128 0.1619 0.4183 0.3196 31401TIP3 H150777 2.275 11.483 2.206 0.2010 0.5456 0.3594 31401TIP3 H250778 2.417 11.463 2.158 0.0447 -0.1369 0.1686 31402TIP3 OH250779 7.230 5.292 1.487 0.2065 -0.1337 -0.5036 31402TIP3 H150780 7.163 5.328 1.429 0.6876 -2.3130 -2.5322 31402TIP3 H250781 7.292 5.364 1.501 -1.6103 1.4102 0.0548 31403TIP3 OH250782 5.196 5.146 0.053 -0.0678 -0.5430 -0.0583 31403TIP3 H150783 5.245 5.067 0.075 -1.0670 -0.5951 2.1896 31403TIP3 H250784 5.104 5.121 0.060 -0.4288 0.2492 -1.5754 31404TIP3 OH250785 4.726 4.183 10.277 -0.2031 -0.9340 0.3367 31404TIP3 H150786 4.654 4.189 10.214 -2.0321 -0.2929 2.3583 31404TIP3 H250787 4.754 4.091 10.272 -0.6597 -1.0190 -0.9981 31405TIP3 OH250788 6.095 1.584 3.865 -0.0080 0.4165 0.2194 31405TIP3 H150789 6.080 1.538 3.948 -0.5628 -0.6856 -0.4629 31405TIP3 H250790 6.177 1.548 3.832 -0.5238 -0.2354 -0.3923 31406TIP3 OH250791 2.323 10.455 5.507 0.1456 -0.0916 0.4787 31406TIP3 H150792 2.236 10.450 5.546 -1.8644 -3.9296 -3.5641 31406TIP3 H250793 2.377 10.398 5.561 -0.9419 -0.7293 0.9205 31407TIP3 OH250794 6.165 0.220 9.825 -0.2426 0.1829 -0.3016 31407TIP3 H150795 6.093 0.256 9.876 -0.4558 -0.5921 -0.0315 31407TIP3 H250796 6.125 0.188 9.745 0.0461 1.1221 -0.8300 31408TIP3 OH250797 8.606 5.780 11.782 -0.2740 -0.1436 0.2615 31408TIP3 H150798 8.512 5.774 11.767 -0.5385 0.6941 1.3777 31408TIP3 H250799 8.643 5.806 11.698 -1.1058 0.0240 -0.0584 31409TIP3 OH250800 10.454 2.914 0.866 -0.1511 -0.6284 0.0466 31409TIP3 H150801 10.387 2.929 0.933 0.2116 -1.7977 0.7161 31409TIP3 H250802 10.424 2.836 0.820 0.3440 -0.6921 -0.1757 31410TIP3 OH250803 7.425 4.321 1.800 -0.2059 0.2685 0.1808 31410TIP3 H150804 7.442 4.336 1.707 -0.3354 -0.0424 0.1050 31410TIP3 H250805 7.483 4.382 1.846 0.1932 0.0968 -0.0958 31411TIP3 OH250806 7.727 7.323 3.969 -0.2205 0.2479 0.5757 31411TIP3 H150807 7.651 7.271 3.996 0.7287 -0.4883 1.9513 31411TIP3 H250808 7.759 7.362 4.050 1.3296 -0.1071 0.1588 31412TIP3 OH250809 8.106 4.478 3.271 -0.6386 -1.0469 -0.1644 31412TIP3 H150810 8.143 4.520 3.348 -0.2270 2.2597 -2.0057 31412TIP3 H250811 8.032 4.534 3.247 1.0179 -0.1423 -3.7881 31413TIP3 OH250812 8.705 10.767 8.420 0.3287 0.0205 0.0048 31413TIP3 H150813 8.695 10.796 8.329 -0.9941 2.7038 0.9028 31413TIP3 H250814 8.615 10.767 8.455 1.0616 2.1818 2.1400 31414TIP3 OH250815 8.742 2.286 13.526 0.4644 -0.4013 -0.0452 31414TIP3 H150816 8.817 2.257 13.474 1.1393 1.2573 -0.0494 31414TIP3 H250817 8.779 2.342 13.594 -0.6652 -0.4921 0.6817 31415TIP3 OH250818 0.050 4.952 9.204 0.1412 -0.5939 -0.0502 31415TIP3 H150819 0.007 4.944 9.289 -0.9860 -0.9683 -0.6339 31415TIP3 H250820 -0.021 4.944 9.140 1.0708 -1.1653 -1.0494 31416TIP3 OH250821 1.508 3.816 3.584 -0.0833 -0.1007 -0.4392 31416TIP3 H150822 1.454 3.846 3.657 1.4990 0.4415 0.5642 31416TIP3 H250823 1.505 3.888 3.521 2.1255 1.4718 1.1069 31417TIP3 OH250824 2.085 2.854 3.751 -0.2459 -0.1155 -0.0451 31417TIP3 H150825 1.994 2.883 3.742 -0.2379 0.5489 1.7042 31417TIP3 H250826 2.087 2.767 3.710 -1.0618 0.8776 -2.3320 31418TIP3 OH250827 1.611 5.303 11.232 -0.1533 0.2644 0.4973 31418TIP3 H150828 1.570 5.329 11.315 -1.0215 -1.0697 0.5295 31418TIP3 H250829 1.703 5.292 11.253 -0.3610 -0.0364 1.2967 31419TIP3 OH250830 5.187 6.069 1.979 -0.1315 0.4124 -0.2880 31419TIP3 H150831 5.207 6.150 1.933 1.6892 0.5693 0.7255 31419TIP3 H250832 5.108 6.090 2.030 -0.0665 1.3218 -0.5388 31420TIP3 OH250833 10.827 3.482 3.117 0.2248 -0.7019 0.0633 31420TIP3 H150834 10.874 3.458 3.197 -1.1235 1.1179 1.5029 31420TIP3 H250835 10.735 3.472 3.140 -0.2553 1.7034 -0.5395 31421TIP3 OH250836 4.304 7.443 10.846 -0.4030 -0.3306 0.2094 31421TIP3 H150837 4.317 7.405 10.759 -0.4782 0.6307 -0.2313 31421TIP3 H250838 4.269 7.530 10.829 -1.6812 -0.6149 1.2407 31422TIP3 OH250839 9.069 4.946 2.307 0.5341 -0.1690 0.6831 31422TIP3 H150840 9.045 5.001 2.381 0.9874 -2.2534 2.5082 31422TIP3 H250841 9.157 4.914 2.328 0.4598 -1.2211 -0.4716 31423TIP3 OH250842 3.076 0.817 0.295 -0.5127 -0.5015 -0.5123 31423TIP3 H150843 3.035 0.734 0.271 0.1724 -0.1102 -3.2865 31423TIP3 H250844 3.035 0.882 0.239 2.5637 0.1650 -2.2166 31424TIP3 OH250845 1.642 1.167 11.318 -0.0473 -0.9507 0.4200 31424TIP3 H150846 1.687 1.148 11.400 1.1437 0.3839 0.1115 31424TIP3 H250847 1.561 1.210 11.345 0.0261 -1.1109 0.9077 31425TIP3 OH250848 2.697 10.850 0.485 0.5176 -0.1802 0.1908 31425TIP3 H150849 2.674 10.907 0.559 -0.2747 -0.6448 0.3071 31425TIP3 H250850 2.661 10.765 0.508 -0.7103 -0.0783 -1.2167 31426TIP3 OH250851 1.767 0.804 10.865 0.1089 0.1505 -0.0591 31426TIP3 H150852 1.738 0.836 10.951 2.3042 0.5306 0.5900 31426TIP3 H250853 1.825 0.731 10.885 -0.0615 -0.3539 -1.2953 31427TIP3 OH250854 4.035 0.983 0.563 -0.4891 -0.1182 0.4189 31427TIP3 H150855 4.016 1.004 0.655 1.3707 -3.7365 1.8090 31427TIP3 H250856 3.951 0.956 0.527 -0.7184 -1.9180 2.1427 31428TIP3 OH250857 5.319 6.692 1.249 0.5743 -0.3741 0.1224 31428TIP3 H150858 5.278 6.605 1.252 -1.2869 0.4632 1.7197 31428TIP3 H250859 5.314 6.718 1.157 -2.1809 -0.5434 0.1468 31429TIP3 OH250860 9.388 7.508 0.534 0.0334 0.2776 -0.0060 31429TIP3 H150861 9.447 7.537 0.604 1.8633 -0.3474 -1.2094 31429TIP3 H250862 9.438 7.441 0.487 -2.0893 -1.0860 -0.4460 31430TIP3 OH250863 8.576 8.792 2.965 0.0374 -0.3544 -0.0203 31430TIP3 H150864 8.563 8.881 2.933 -3.3231 -0.4968 0.4922 31430TIP3 H250865 8.631 8.802 3.042 2.0063 0.8781 -1.5026 31431TIP3 OH250866 9.607 3.306 9.976 0.2133 0.0811 0.0064 31431TIP3 H150867 9.556 3.383 10.002 -3.6351 -2.2635 0.1312 31431TIP3 H250868 9.557 3.267 9.904 2.8884 -1.5340 -1.1499 31432TIP3 OH250869 4.295 11.553 13.620 -0.2177 0.3141 -0.5577 31432TIP3 H150870 4.334 11.601 13.548 0.0420 -2.3579 -2.3622 31432TIP3 H250871 4.367 11.537 13.681 0.2828 -0.0092 -1.2275 31433TIP3 OH250872 10.764 11.191 0.780 0.1775 -0.1564 0.2523 31433TIP3 H150873 10.765 11.144 0.863 -0.8712 -1.7864 -0.5929 31433TIP3 H250874 10.710 11.268 0.796 -0.1632 -0.5503 1.0380 31434TIP3 OH250875 1.241 4.960 3.761 -1.4009 -0.1781 0.6848 31434TIP3 H150876 1.267 4.950 3.670 -1.9597 -1.2459 0.6234 31434TIP3 H250877 1.240 5.054 3.776 1.5950 -0.0171 0.4716 31435TIP3 OH250878 2.957 6.617 0.687 0.5581 0.3764 -0.5146 31435TIP3 H150879 3.048 6.586 0.690 -0.2704 -2.4690 -1.8321 31435TIP3 H250880 2.929 6.601 0.597 -0.9583 2.2800 -0.4474 31436TIP3 OH250881 6.668 9.284 13.346 0.1721 -0.4252 0.8438 31436TIP3 H150882 6.662 9.218 13.277 3.0238 0.9483 -0.9162 31436TIP3 H250883 6.756 9.273 13.382 0.6931 2.1913 0.5979 31437TIP3 OH250884 8.121 8.559 2.831 -0.1943 -0.9595 0.5636 31437TIP3 H150885 8.205 8.598 2.809 -1.3433 1.6826 0.4382 31437TIP3 H250886 8.069 8.569 2.750 -1.1764 -0.8347 1.1930 31438TIP3 OH250887 9.300 11.313 11.947 0.1019 0.0727 -0.0729 31438TIP3 H150888 9.209 11.305 11.917 0.2379 -1.3274 -0.1743 31438TIP3 H250889 9.311 11.406 11.963 -1.8574 0.1053 1.5365 31439TIP3 OH250890 1.315 6.792 4.235 0.2447 -0.0597 -0.5140 31439TIP3 H150891 1.318 6.826 4.325 0.9590 -0.8124 -0.2388 31439TIP3 H250892 1.223 6.772 4.221 0.1723 -0.2581 0.1833 31440TIP3 OH250893 8.455 7.457 13.087 -0.0779 -0.2007 0.5261 31440TIP3 H150894 8.530 7.398 13.078 0.9605 1.2094 -0.5174 31440TIP3 H250895 8.435 7.459 13.180 0.7318 -1.1380 0.7236 31441TIP3 OH250896 3.815 6.053 3.789 0.5430 0.4547 -0.4971 31441TIP3 H150897 3.761 6.045 3.710 0.6399 0.4743 -0.5651 31441TIP3 H250898 3.863 5.970 3.793 -0.5171 -0.1578 0.3205 31442TIP3 OH250899 0.627 6.668 4.686 0.0693 0.1032 -0.4839 31442TIP3 H150900 0.572 6.713 4.751 1.0213 -2.0255 1.9847 31442TIP3 H250901 0.634 6.730 4.614 -1.1676 2.6051 1.3797 31443TIP3 OH250902 1.904 3.952 2.604 0.2256 0.4735 0.2490 31443TIP3 H150903 1.991 3.992 2.603 0.5056 -0.1402 -0.6714 31443TIP3 H250904 1.917 3.867 2.645 -0.0790 0.6723 0.7632 31444TIP3 OH250905 0.224 6.316 3.696 0.1240 -0.6435 0.2274 31444TIP3 H150906 0.167 6.268 3.756 -2.4909 0.9073 -0.8410 31444TIP3 H250907 0.239 6.400 3.738 1.7176 -1.0405 0.4995 31445TIP3 OH250908 0.795 5.008 0.485 -0.1551 -0.4748 1.0187 31445TIP3 H150909 0.770 5.063 0.411 0.1240 1.5295 2.3529 31445TIP3 H250910 0.722 4.946 0.494 -0.4121 -0.4471 -0.6090 31446TIP3 OH250911 5.578 9.028 4.246 -0.1927 -0.6356 -0.1499 31446TIP3 H150912 5.652 9.011 4.304 -0.6901 0.6438 0.9123 31446TIP3 H250913 5.520 9.085 4.297 -0.5259 0.7641 -1.9727 31447TIP3 OH250914 4.525 8.499 9.332 0.0493 -0.1623 0.6905 31447TIP3 H150915 4.467 8.427 9.307 0.4725 0.1912 -1.5407 31447TIP3 H250916 4.613 8.459 9.334 0.1919 0.1147 0.1847 31448TIP3 OH250917 10.286 6.450 8.792 -0.2529 -0.2984 -0.2439 31448TIP3 H150918 10.376 6.474 8.815 -0.7134 0.5592 0.7928 31448TIP3 H250919 10.255 6.399 8.867 -1.1809 0.9092 0.2319 31449TIP3 OH250920 1.906 0.926 4.728 -0.4532 0.1520 -0.3883 31449TIP3 H150921 1.962 0.914 4.652 1.6619 1.0171 0.9273 31449TIP3 H250922 1.862 0.842 4.739 0.8091 -0.6747 -1.3374 31450TIP3 OH250923 1.360 4.890 11.225 0.3327 0.4431 0.1580 31450TIP3 H150924 1.301 4.931 11.288 0.8775 0.9332 0.3565 31450TIP3 H250925 1.302 4.847 11.162 -0.2431 -1.7044 2.0164 31451TIP3 OH250926 4.769 4.411 0.281 0.0555 -0.4373 -0.7501 31451TIP3 H150927 4.862 4.389 0.292 0.0801 -0.4076 -0.9084 31451TIP3 H250928 4.723 4.334 0.316 0.1380 -0.4059 -0.5695 31452TIP3 OH250929 1.032 9.948 11.416 -0.3705 0.3796 0.2073 31452TIP3 H150930 1.090 9.876 11.438 1.9491 1.2315 -2.5334 31452TIP3 H250931 1.059 10.019 11.475 -0.1748 0.1026 0.4559 31453TIP3 OH250932 6.172 1.192 13.005 0.1195 -0.2001 0.6141 31453TIP3 H150933 6.164 1.161 13.096 1.5124 -0.4389 0.6788 31453TIP3 H250934 6.086 1.176 12.967 -0.4975 -0.0928 1.8924 31454TIP3 OH250935 1.431 3.404 0.389 -0.2048 0.9497 0.0379 31454TIP3 H150936 1.405 3.324 0.343 0.5657 1.3190 -1.1028 31454TIP3 H250937 1.354 3.460 0.385 0.0374 1.2313 -1.4427 31455TIP3 OH250938 5.957 8.339 4.922 -0.5500 -0.0677 -0.5591 31455TIP3 H150939 6.026 8.276 4.901 0.6637 0.7594 0.7433 31455TIP3 H250940 5.944 8.329 5.017 -0.9432 1.0225 -0.4829 31456TIP3 OH250941 0.846 6.556 3.346 -0.1630 0.0648 0.0600 31456TIP3 H150942 0.755 6.530 3.363 -0.8683 1.9366 -0.6525 31456TIP3 H250943 0.859 6.633 3.400 1.0193 -0.1770 0.1357 31457TIP3 OH250944 11.079 10.693 12.553 -0.0914 -0.2684 0.6293 31457TIP3 H150945 11.110 10.656 12.470 1.0261 -1.2108 1.4403 31457TIP3 H250946 11.037 10.620 12.598 -1.4061 0.4246 0.5817 31458TIP3 OH250947 10.254 5.821 3.080 0.2056 -0.0502 0.6817 31458TIP3 H150948 10.167 5.805 3.042 -0.6732 2.1004 1.6837 31458TIP3 H250949 10.304 5.859 3.008 0.2240 -0.8780 0.2317 31459TIP3 OH250950 8.180 11.327 3.006 -0.5487 0.2308 0.1483 31459TIP3 H150951 8.129 11.373 2.939 1.0884 -0.7597 -1.8570 31459TIP3 H250952 8.202 11.243 2.966 1.1605 -0.0721 1.6307 31460TIP3 OH250953 0.737 9.483 4.179 0.1077 0.1871 -0.4201 31460TIP3 H150954 0.669 9.437 4.131 -1.4755 0.6990 1.2489 31460TIP3 H250955 0.704 9.571 4.190 0.2186 0.0020 1.8954 31461TIP3 OH250956 5.080 0.907 4.665 0.9547 -0.3950 -0.1973 31461TIP3 H150957 5.159 0.960 4.671 2.2621 -2.2823 -0.0950 31461TIP3 H250958 5.082 0.851 4.743 -0.4376 -0.5784 -0.2552 31462TIP3 OH250959 2.149 7.316 4.335 0.3924 0.9424 -0.2350 31462TIP3 H150960 2.168 7.263 4.257 0.5061 1.0276 -0.2657 31462TIP3 H250961 2.173 7.260 4.409 1.4696 1.3044 -0.2805 31463TIP3 OH250962 4.406 7.014 11.483 0.3370 -0.1213 -0.0667 31463TIP3 H150963 4.480 7.062 11.519 1.8181 -2.1558 -0.2314 31463TIP3 H250964 4.413 6.927 11.521 -0.3902 -1.1662 -2.1471 31464TIP3 OH250965 0.425 2.891 1.009 -0.4743 -0.2895 -0.2915 31464TIP3 H150966 0.352 2.898 1.070 0.5566 0.7907 0.8668 31464TIP3 H250967 0.392 2.835 0.939 -1.8909 -1.0733 0.9491 31465TIP3 OH250968 11.313 5.420 1.098 -0.2088 -0.2328 -0.0181 31465TIP3 H150969 11.344 5.413 1.008 0.2326 0.1792 0.1030 31465TIP3 H250970 11.353 5.500 1.132 -0.9933 0.0352 0.3020 31466TIP3 OH250971 3.365 8.344 3.093 0.6696 0.9979 -0.1039 31466TIP3 H150972 3.426 8.358 3.021 -0.8008 -0.9840 -1.8257 31466TIP3 H250973 3.396 8.265 3.137 0.3309 0.9679 0.0899 31467TIP3 OH250974 6.105 7.752 4.285 0.6806 -0.4589 0.4379 31467TIP3 H150975 6.114 7.824 4.223 -2.8461 -0.2059 -0.0368 31467TIP3 H250976 6.041 7.693 4.244 -1.1062 -0.7680 3.3348 31468TIP3 OH250977 0.927 4.466 11.143 -0.0996 0.0702 0.1530 31468TIP3 H150978 0.956 4.417 11.220 -2.1006 1.1194 1.6632 31468TIP3 H250979 0.942 4.558 11.166 -1.3548 0.4387 -0.4264 31469TIP3 OH250980 6.445 9.359 13.527 0.0874 -0.0261 -0.4188 31469TIP3 H150981 6.501 9.327 13.456 0.3351 0.2645 -0.3539 31469TIP3 H250982 6.359 9.370 13.486 -0.0098 -0.8012 -0.4360 31470TIP3 OH250983 0.553 6.965 1.256 0.6074 0.2587 -0.0332 31470TIP3 H150984 0.630 7.010 1.291 -0.1328 0.5314 1.2940 31470TIP3 H250985 0.567 6.873 1.277 0.7433 0.2547 -0.1375 31471TIP3 OH250986 5.822 5.908 2.591 0.3495 0.2331 -0.1370 31471TIP3 H150987 5.752 5.964 2.557 -0.7816 -1.7493 -1.2636 31471TIP3 H250988 5.777 5.830 2.624 1.9229 -0.4238 0.5704 31472TIP3 OH250989 4.431 4.177 0.513 0.1118 -0.1023 -0.8768 31472TIP3 H150990 4.413 4.148 0.424 1.8738 -0.4449 -1.1412 31472TIP3 H250991 4.508 4.128 0.540 -1.0797 -0.9039 1.3011 31473TIP3 OH250992 5.190 10.562 0.377 -0.3969 0.7930 -0.3755 31473TIP3 H150993 5.175 10.641 0.325 0.1867 1.8649 1.0338 31473TIP3 H250994 5.253 10.588 0.443 -1.5733 -0.3360 1.2840 31474TIP3 OH250995 1.982 7.621 4.830 0.2296 0.4023 0.2255 31474TIP3 H150996 2.046 7.691 4.816 0.7091 0.1409 1.0300 31474TIP3 H250997 1.909 7.644 4.773 0.3545 1.5940 0.5063 31475TIP3 OH250998 4.039 8.385 1.889 -0.6253 0.6121 0.7995 31475TIP3 H150999 4.062 8.292 1.886 2.2970 1.2677 -0.6095 31475TIP3 H251000 3.955 8.390 1.843 0.1463 -1.1134 -0.9484 31476TIP3 OH251001 4.438 8.947 4.390 0.3614 -0.4501 0.8946 31476TIP3 H151002 4.517 8.995 4.367 0.3928 -0.5351 0.8226 31476TIP3 H251003 4.375 9.014 4.417 0.5344 -0.3983 1.1803 31477TIP3 OH251004 8.312 8.889 2.142 0.3771 -0.3167 0.5563 31477TIP3 H151005 8.315 8.946 2.219 -0.6539 2.5170 -1.3476 31477TIP3 H251006 8.228 8.907 2.101 1.5767 -0.3901 -2.1524 31478TIP3 OH251007 4.175 11.543 2.277 0.2692 -0.7978 0.7484 31478TIP3 H151008 4.266 11.521 2.295 0.4965 -0.9991 -0.5118 31478TIP3 H251009 4.164 11.632 2.312 1.0622 -0.6203 0.5761 31479TIP3 OH251010 8.420 0.093 2.367 0.3891 -0.5688 -0.2404 31479TIP3 H151011 8.336 0.057 2.397 -0.0093 -0.1176 -0.7809 31479TIP3 H251012 8.468 0.018 2.332 -0.3527 -0.6186 -1.1895 31480TIP3 OH251013 5.174 6.692 4.032 -0.1192 -0.1855 -0.1470 31480TIP3 H151014 5.166 6.631 4.105 -0.6102 0.1723 0.1056 31480TIP3 H251015 5.089 6.687 3.988 0.1437 -0.3394 -0.6498 31481TIP3 OH251016 0.115 2.311 9.298 -0.4399 1.1061 0.1898 31481TIP3 H151017 0.086 2.298 9.388 -1.1533 1.7807 0.0675 31481TIP3 H251018 0.207 2.284 9.298 -0.4801 0.9387 1.0741 31482TIP3 OH251019 5.671 4.410 3.240 -0.0090 -0.4700 -0.0487 31482TIP3 H151020 5.628 4.445 3.162 0.8449 -2.0862 -1.2881 31482TIP3 H251021 5.601 4.365 3.287 -0.2220 -0.8228 -0.6919 31483TIP3 OH251022 5.963 8.939 2.654 0.1143 0.5164 0.4422 31483TIP3 H151023 5.955 8.977 2.566 -1.2825 0.4360 0.5208 31483TIP3 H251024 6.044 8.976 2.688 1.0907 -0.0339 -1.1590 31484TIP3 OH251025 6.251 8.460 1.084 0.5930 -0.3813 0.2529 31484TIP3 H151026 6.163 8.449 1.047 0.7121 1.8102 -0.8086 31484TIP3 H251027 6.266 8.379 1.133 -2.1535 -0.6831 0.7791 31485TIP3 OH251028 3.946 9.978 3.437 -0.5509 -0.0446 0.3466 31485TIP3 H151029 3.887 10.033 3.384 0.9805 0.9144 -0.4442 31485TIP3 H251030 3.980 9.914 3.374 0.5090 0.4680 0.3774 31486TIP3 OH251031 9.271 8.274 9.990 -0.2910 0.0224 0.0047 31486TIP3 H151032 9.263 8.185 10.023 -0.0145 0.5387 1.5621 31486TIP3 H251033 9.190 8.289 9.940 -0.9430 -0.6643 0.8318 31487TIP3 OH251034 8.569 7.430 0.603 -0.4467 -0.0386 0.1337 31487TIP3 H151035 8.490 7.478 0.579 -1.1727 -1.1047 0.2957 31487TIP3 H251036 8.565 7.350 0.551 -1.6548 -2.0604 3.0474 31488TIP3 OH251037 1.968 1.083 0.483 -0.5544 0.1537 0.2745 31488TIP3 H151038 1.906 1.011 0.495 -1.4933 0.5859 -1.5273 31488TIP3 H251039 1.914 1.154 0.448 0.9248 0.5907 -1.2149 31489TIP3 OH251040 4.316 8.107 4.182 -0.0311 -0.1791 -0.4668 31489TIP3 H151041 4.238 8.131 4.133 -0.5242 -0.0017 0.3951 31489TIP3 H251042 4.384 8.096 4.115 -0.5385 0.6531 -1.1397 31490TIP3 OH251043 0.958 2.182 2.954 0.0498 0.2884 0.3083 31490TIP3 H151044 0.896 2.126 2.907 -0.6671 0.7822 0.6473 31490TIP3 H251045 1.039 2.175 2.904 0.5183 -2.4424 1.3131 31491TIP3 OH251046 4.642 10.964 5.128 0.1288 0.2144 -0.3413 31491TIP3 H151047 4.647 11.038 5.188 1.4539 -0.6748 0.7152 31491TIP3 H251048 4.725 10.966 5.081 0.5231 -1.0089 0.2531 31492TIP3 OH251049 4.048 11.000 2.831 0.4854 -0.1299 -0.4378 31492TIP3 H151050 3.994 10.985 2.754 0.3772 -1.5606 -0.1278 31492TIP3 H251051 3.987 11.031 2.898 0.6931 1.7721 -1.0819 31493TIP3 OH251052 10.018 0.175 1.690 -0.5026 0.2042 -0.2584 31493TIP3 H151053 10.005 0.209 1.601 1.3179 -0.5493 -0.8765 31493TIP3 H251054 9.932 0.142 1.716 -1.7183 2.7937 -0.6596 31494TIP3 OH251055 10.585 8.935 8.320 -0.6245 -0.2090 0.2628 31494TIP3 H151056 10.550 9.018 8.350 0.7933 1.3645 -2.1186 31494TIP3 H251057 10.519 8.902 8.259 -1.4205 -1.1415 1.5828 31495TIP3 OH251058 8.938 11.016 10.520 -0.1413 0.2572 0.6934 31495TIP3 H151059 8.895 10.958 10.457 0.3998 -0.1064 0.6551 31495TIP3 H251060 8.920 11.104 10.488 -1.7157 0.1531 1.2288 31496TIP3 OH251061 8.265 0.297 3.259 0.0855 0.4091 0.2879 31496TIP3 H151062 8.247 0.244 3.337 -2.9302 0.1824 -0.4401 31496TIP3 H251063 8.291 0.233 3.193 -1.3525 0.0435 0.0367 31497TIP3 OH251064 6.808 10.827 13.525 0.1086 0.3026 0.4666 31497TIP3 H151065 6.747 10.810 13.596 0.8535 0.8731 1.2621 31497TIP3 H251066 6.769 10.783 13.449 -1.5448 1.1177 0.8065 31498TIP3 OH251067 7.834 3.164 4.507 -0.1956 0.2812 -0.1960 31498TIP3 H151068 7.857 3.084 4.554 -2.8017 -0.0163 0.7468 31498TIP3 H251069 7.858 3.235 4.567 1.2585 0.2161 -0.6523 31499TIP3 OH251070 8.652 0.653 3.326 0.2583 0.5289 -0.2180 31499TIP3 H151071 8.650 0.731 3.382 2.4029 0.1864 0.4221 31499TIP3 H251072 8.729 0.664 3.271 -0.1055 -0.5854 -1.0008 31500TIP3 OH251073 9.966 9.832 2.538 0.0277 0.6177 -0.1022 31500TIP3 H151074 9.944 9.750 2.495 -0.2016 -0.2387 1.5791 31500TIP3 H251075 10.060 9.826 2.556 0.4241 1.5639 -1.6222 31501TIP3 OH251076 0.741 7.410 1.690 -0.5978 0.1623 -0.4832 31501TIP3 H151077 0.711 7.320 1.697 -1.5900 0.6017 2.2180 31501TIP3 H251078 0.756 7.438 1.781 1.3713 2.1877 -1.3311 31502TIP3 OH251079 4.912 11.370 3.947 0.6530 0.1958 -0.1012 31502TIP3 H151080 4.986 11.415 3.907 2.0726 -1.5691 0.4016 31502TIP3 H251081 4.897 11.294 3.890 0.1517 -0.2153 0.5669 31503TIP3 OH251082 6.803 0.216 4.181 0.0507 -1.0062 0.1420 31503TIP3 H151083 6.831 0.308 4.182 -0.9048 -0.7114 0.2786 31503TIP3 H251084 6.885 0.167 4.171 0.3512 -0.0497 -2.9853 31504TIP3 OH251085 4.245 9.631 12.562 0.1250 0.0352 -0.1865 31504TIP3 H151086 4.241 9.689 12.638 1.1598 1.8012 -1.4269 31504TIP3 H251087 4.333 9.641 12.528 0.0831 -1.7063 -0.9203 31505TIP3 OH251088 2.536 5.756 13.161 -0.1283 -0.0943 0.2562 31505TIP3 H151089 2.458 5.705 13.183 0.1665 -0.3951 0.6078 31505TIP3 H251090 2.509 5.847 13.171 -0.8918 -0.1488 -1.1438 31506TIP3 OH251091 0.379 11.552 2.330 -1.2850 0.3351 0.1207 31506TIP3 H151092 0.308 11.611 2.303 -1.9770 -0.0982 0.9349 31506TIP3 H251093 0.447 11.564 2.264 -0.6805 3.3382 1.1347 31507TIP3 OH251094 5.939 9.267 3.918 0.3773 -0.2959 0.3255 31507TIP3 H151095 5.881 9.194 3.942 0.0708 0.1950 1.0993 31507TIP3 H251096 5.908 9.341 3.970 2.4249 -0.2968 1.6870 31508TIP3 OH251097 2.672 2.015 10.144 -0.3138 0.1730 0.2268 31508TIP3 H151098 2.721 1.983 10.067 -1.9857 2.2994 -1.8617 31508TIP3 H251099 2.740 2.047 10.203 1.0286 -1.3372 -0.4190 31509TIP3 OH251100 0.359 0.921 0.394 0.1887 0.4503 0.1131 31509TIP3 H151101 0.422 0.905 0.463 -0.1365 0.5157 0.4285 31509TIP3 H251102 0.376 1.011 0.365 1.8846 -0.3278 -1.5206 31510TIP3 OH251103 8.663 11.553 4.027 -0.3144 0.1561 -0.5497 31510TIP3 H151104 8.698 11.466 4.006 -2.2260 -0.6631 -0.5062 31510TIP3 H251105 8.653 11.595 3.942 -2.3119 -0.8855 -0.8999 31511TIP3 OH251106 3.907 0.517 11.134 -0.4647 0.0560 -0.0600 31511TIP3 H151107 3.921 0.558 11.049 -1.8932 -0.1962 -0.4451 31511TIP3 H251108 3.832 0.459 11.121 -0.3927 -0.3779 1.2462 31512TIP3 OH251109 5.128 0.206 11.520 0.3613 0.2075 -0.2659 31512TIP3 H151110 5.182 0.256 11.459 -0.6816 1.0083 -0.5703 31512TIP3 H251111 5.040 0.244 11.511 -0.2991 -1.1616 0.0714 31513TIP3 OH251112 6.995 2.456 4.387 -0.7636 0.3751 -0.6513 31513TIP3 H151113 7.011 2.397 4.312 -0.1861 0.1456 -0.3569 31513TIP3 H251114 6.958 2.534 4.348 -1.5490 -0.1877 -1.0545 31514TIP3 OH251115 1.129 5.169 9.894 -0.1435 -0.4213 0.0755 31514TIP3 H151116 1.125 5.248 9.947 -0.6106 0.4837 -1.2601 31514TIP3 H251117 1.219 5.138 9.904 0.1348 0.4509 0.3703 31515TIP3 OH251118 11.556 0.877 0.409 -0.1379 -0.1396 -0.3533 31515TIP3 H151119 11.632 0.932 0.427 0.2572 -1.6837 3.6844 31515TIP3 H251120 11.591 0.805 0.356 1.1756 -0.6341 1.1309 31516TIP3 OH251121 3.594 6.707 4.074 -0.0217 -0.1279 -0.1650 31516TIP3 H151122 3.669 6.647 4.069 0.5463 0.6660 -1.9569 31516TIP3 H251123 3.518 6.652 4.060 0.5857 -0.3238 -3.4526 31517TIP3 OH251124 3.548 7.674 9.153 -0.4520 -0.7561 -0.4010 31517TIP3 H151125 3.550 7.676 9.058 -1.2812 -1.1374 -0.4342 31517TIP3 H251126 3.506 7.757 9.178 -0.6208 -0.8428 -0.3905 31518TIP3 OH251127 4.858 0.781 1.915 -0.0731 -0.3948 -0.4147 31518TIP3 H151128 4.946 0.820 1.920 -1.2058 2.3766 0.0612 31518TIP3 H251129 4.844 0.763 1.822 0.5295 0.3850 -0.6679 31519TIP3 OH251130 6.790 9.284 0.425 -0.0518 -0.0912 -0.2413 31519TIP3 H151131 6.827 9.359 0.472 0.1956 -0.0959 -0.4281 31519TIP3 H251132 6.722 9.323 0.370 -0.4248 -0.1005 0.2057 31520TIP3 OH251133 7.021 10.925 0.760 0.1146 0.6618 0.1436 31520TIP3 H151134 6.943 10.955 0.807 -1.0627 -2.4594 0.3788 31520TIP3 H251135 6.994 10.924 0.668 0.5201 1.2758 0.0089 31521TIP3 OH251136 3.314 9.273 11.957 0.0670 0.0702 0.0157 31521TIP3 H151137 3.391 9.281 11.900 0.9408 0.2091 1.1878 31521TIP3 H251138 3.323 9.343 12.021 -0.2455 -0.8175 1.0738 31522TIP3 OH251139 4.419 6.439 10.541 1.0542 0.4291 0.0934 31522TIP3 H151140 4.410 6.522 10.493 0.4288 0.9273 1.0535 31522TIP3 H251141 4.347 6.385 10.507 0.0193 1.1181 1.1048 31523TIP3 OH251142 9.955 5.508 0.070 -0.8644 -0.3306 -0.5056 31523TIP3 H151143 10.021 5.571 0.041 -0.2245 -0.8224 -0.1741 31523TIP3 H251144 9.952 5.519 0.165 -1.4594 -0.1257 -0.5479 31524TIP3 OH251145 2.608 5.539 3.580 0.3007 -0.1403 -0.1187 31524TIP3 H151146 2.693 5.521 3.622 1.2128 0.1125 -1.7644 31524TIP3 H251147 2.607 5.634 3.568 -0.1974 -0.1486 -0.1338 31525TIP3 OH251148 3.392 6.114 13.582 -0.2511 -0.1940 -0.7117 31525TIP3 H151149 3.486 6.132 13.588 -0.4098 0.2535 0.9957 31525TIP3 H251150 3.357 6.143 13.666 -1.9368 -0.3024 -1.3436 31526TIP3 OH251151 7.687 7.718 4.037 -0.1620 -0.0276 0.2915 31526TIP3 H151152 7.650 7.719 3.949 -0.4015 -0.7818 0.3726 31526TIP3 H251153 7.641 7.646 4.081 0.4496 -0.1082 0.8123 31527TIP3 OH251154 11.320 10.873 2.741 -0.2924 0.2201 0.4832 31527TIP3 H151155 11.401 10.883 2.690 -0.4063 0.9008 0.4225 31527TIP3 H251156 11.255 10.923 2.691 -0.5544 0.3597 0.9638 31528TIP3 OH251157 5.082 11.463 8.417 0.4534 0.3545 0.4729 31528TIP3 H151158 5.006 11.441 8.362 2.0095 -1.9219 -0.9203 31528TIP3 H251159 5.057 11.545 8.460 -2.3065 0.3152 -0.8280 31529TIP3 OH251160 0.520 5.730 4.149 0.1340 0.7798 0.5052 31529TIP3 H151161 0.426 5.712 4.143 0.6044 -1.6401 -0.9217 31529TIP3 H251162 0.544 5.705 4.238 -0.3870 0.3920 0.5422 31530TIP3 OH251163 9.292 8.210 10.660 -0.1615 0.7665 0.5202 31530TIP3 H151164 9.286 8.171 10.747 0.6005 2.8080 1.5814 31530TIP3 H251165 9.340 8.292 10.675 1.4114 0.4324 -2.0947 31531TIP3 OH251166 4.122 7.325 11.717 -0.1220 -0.2571 -0.8704 31531TIP3 H151167 4.085 7.323 11.805 -0.3702 -2.8739 -0.9440 31531TIP3 H251168 4.048 7.351 11.661 -1.2119 -2.7528 -0.7137 31532TIP3 OH251169 6.426 3.003 2.341 0.1214 0.4000 0.0888 31532TIP3 H151170 6.347 3.058 2.345 -0.5563 -0.6140 2.0332 31532TIP3 H251171 6.401 2.929 2.287 0.4682 1.0965 -1.0668 31533TIP3 OH251172 1.670 7.925 8.745 -0.4176 -0.4827 -0.4789 31533TIP3 H151173 1.700 8.015 8.733 0.6089 -0.6394 0.6536 31533TIP3 H251174 1.687 7.883 8.661 1.0338 -0.1207 -0.3981 31534TIP3 OH251175 9.008 5.503 4.657 0.0375 -0.2353 0.1026 31534TIP3 H151176 8.920 5.465 4.656 0.0403 -0.2568 -1.0459 31534TIP3 H251177 8.995 5.595 4.636 0.0368 0.4798 2.8583 31535TIP3 OH251178 5.719 1.108 11.423 -0.1819 -0.3213 -0.6649 31535TIP3 H151179 5.696 1.187 11.472 0.0284 -0.5858 -0.1285 31535TIP3 H251180 5.803 1.081 11.460 1.6746 1.2638 -3.3366 31536TIP3 OH251181 0.076 5.798 2.244 -0.2295 -0.1990 -0.0709 31536TIP3 H151182 0.147 5.757 2.293 -0.1845 -0.4053 -0.3072 31536TIP3 H251183 0.054 5.876 2.295 -0.0884 -0.3347 0.2015 31537TIP3 OH251184 3.070 10.885 10.070 -0.3180 0.3669 -0.5726 31537TIP3 H151185 2.985 10.925 10.090 -1.3146 -1.6524 -0.5816 31537TIP3 H251186 3.049 10.796 10.042 1.7543 0.1000 -1.4612 31538TIP3 OH251187 7.509 10.022 2.950 0.0027 0.1164 -0.6713 31538TIP3 H151188 7.503 10.069 3.034 0.2357 -1.4270 0.2351 31538TIP3 H251189 7.584 9.965 2.960 1.0887 1.1060 -2.5955 31539TIP3 OH251190 7.061 6.648 3.998 0.1170 0.6868 0.1400 31539TIP3 H151191 7.152 6.669 3.977 0.4820 -0.8122 0.1680 31539TIP3 H251192 7.049 6.680 4.087 0.2612 1.8914 -0.2439 31540TIP3 OH251193 1.045 1.798 13.316 0.0218 0.8207 0.2787 31540TIP3 H151194 0.993 1.803 13.396 0.5390 -0.6249 0.7437 31540TIP3 H251195 1.104 1.873 13.321 1.4573 -0.3313 2.3322 31541TIP3 OH251196 8.379 4.445 4.342 -0.4218 -0.1177 -0.4849 31541TIP3 H151197 8.472 4.421 4.349 -0.5379 -0.2039 1.1451 31541TIP3 H251198 8.353 4.415 4.255 1.1924 0.3376 -1.1604 31542TIP3 OH251199 8.438 0.677 3.681 0.3883 -0.3257 -0.1367 31542TIP3 H151200 8.424 0.705 3.772 -0.2111 0.4623 -0.4587 31542TIP3 H251201 8.488 0.595 3.689 -1.0698 -1.1678 0.9600 31543TIP3 OH251202 5.021 8.900 3.956 -0.3295 -0.1151 0.2621 31543TIP3 H151203 5.030 8.824 4.014 -2.0566 -0.5234 0.0547 31543TIP3 H251204 4.974 8.964 4.009 -2.9532 -0.8968 -0.9167 31544TIP3 OH251205 8.353 4.725 0.101 -0.8359 -0.0141 -0.3738 31544TIP3 H151206 8.437 4.770 0.106 -0.0472 -1.2603 -1.8851 31544TIP3 H251207 8.322 4.740 0.012 -1.6168 -0.6291 -0.2236 31545TIP3 OH251208 4.248 7.592 12.142 0.3115 -0.1384 -1.1944 31545TIP3 H151209 4.189 7.523 12.173 0.1848 1.2720 2.1371 31545TIP3 H251210 4.335 7.561 12.163 0.3732 -0.0154 -1.2662 31546TIP3 OH251211 8.479 0.035 1.589 0.3717 0.1276 -0.0548 31546TIP3 H151212 8.463 0.042 1.683 -0.1571 -1.3479 -0.0073 31546TIP3 H251213 8.531 -0.045 1.579 1.2273 0.7720 -0.9430 31547TIP3 OH251214 7.584 10.581 2.325 0.1296 0.1525 -0.2147 31547TIP3 H151215 7.619 10.575 2.236 0.6900 1.9979 -0.1540 31547TIP3 H251216 7.496 10.616 2.314 0.7156 1.7485 0.0195 31548TIP3 OH251217 0.851 3.682 3.262 0.5590 -0.0425 0.3462 31548TIP3 H151218 0.915 3.745 3.295 0.0554 0.6502 0.0241 31548TIP3 H251219 0.837 3.621 3.335 -0.2312 1.2191 1.3021 31549TIP3 OH251220 9.677 8.219 9.379 -0.4373 -0.2669 -0.6260 31549TIP3 H151221 9.725 8.136 9.385 -2.4698 -1.5170 -0.7100 31549TIP3 H251222 9.733 8.275 9.326 1.5072 -1.1880 0.3505 31550TIP3 OH251223 5.101 5.319 1.457 -0.0234 0.0644 -0.3715 31550TIP3 H151224 5.013 5.350 1.436 -0.3119 0.6258 1.4901 31550TIP3 H251225 5.092 5.225 1.467 0.1676 -0.2710 -2.7337 31551TIP3 OH251226 3.146 1.929 0.066 -0.8778 0.4897 0.4394 31551TIP3 H151227 3.229 1.887 0.045 -1.9295 -0.3283 -2.6115 31551TIP3 H251228 3.155 2.019 0.033 -0.9856 0.6399 0.8025 31552TIP3 OH251229 3.060 7.768 1.385 -0.5117 0.1466 0.6447 31552TIP3 H151230 3.096 7.743 1.470 -0.1221 0.0019 0.4438 31552TIP3 H251231 3.126 7.738 1.322 -1.4343 -1.0224 0.1923 31553TIP3 OH251232 8.785 1.923 4.444 -0.1426 0.5092 0.3883 31553TIP3 H151233 8.719 1.993 4.450 0.3065 1.1038 -1.1114 31553TIP3 H251234 8.867 1.966 4.467 -0.2236 -0.2359 2.2611 31554TIP3 OH251235 2.479 1.786 0.276 -0.2237 0.2247 0.3344 31554TIP3 H151236 2.413 1.823 0.218 1.5133 2.5108 -0.3033 31554TIP3 H251237 2.538 1.738 0.217 0.1267 0.3972 0.5423 31555TIP3 OH251238 9.534 9.410 10.094 0.0898 0.2614 0.2690 31555TIP3 H151239 9.599 9.404 10.165 1.4525 -1.0604 -1.0252 31555TIP3 H251240 9.582 9.449 10.021 -0.9013 0.3080 -0.3748 31556TIP3 OH251241 2.289 1.658 3.020 0.0538 0.3537 0.0505 31556TIP3 H151242 2.232 1.685 3.092 -0.3431 1.0556 -0.5167 31556TIP3 H251243 2.340 1.736 2.999 0.7107 -0.0650 0.0687 31557TIP3 OH251244 9.219 7.372 2.985 -0.0195 0.7153 -0.2822 31557TIP3 H151245 9.168 7.440 3.028 0.4279 1.9455 -1.6378 31557TIP3 H251246 9.294 7.418 2.947 -0.1501 -0.3662 -1.9758 31558TIP3 OH251247 2.854 8.206 13.179 -0.4687 0.2071 -0.6789 31558TIP3 H151248 2.786 8.261 13.217 0.5479 0.7034 0.4674 31558TIP3 H251249 2.896 8.262 13.112 -0.4503 0.2928 -0.5960 31559TIP3 OH251250 11.492 2.073 2.771 -0.0126 -0.3055 -1.1398 31559TIP3 H151251 11.563 2.136 2.783 -1.3280 0.9590 0.3923 31559TIP3 H251252 11.423 2.123 2.726 -0.3206 -1.2550 -1.7692 31560TIP3 OH251253 2.437 10.183 0.714 -0.3170 0.3796 0.0579 31560TIP3 H151254 2.449 10.171 0.620 0.8735 0.4637 0.1806 31560TIP3 H251255 2.516 10.229 0.742 1.6344 -3.6044 1.8746 31561TIP3 OH251256 6.177 11.419 2.325 0.1854 -0.3119 -0.1665 31561TIP3 H151257 6.153 11.413 2.233 1.2208 0.4638 -0.5078 31561TIP3 H251258 6.270 11.441 2.324 -0.0241 0.7683 1.0520 31562TIP3 OH251259 5.660 0.705 1.128 -0.2642 -0.3020 0.1158 31562TIP3 H151260 5.569 0.682 1.106 -0.2639 -0.6743 0.4970 31562TIP3 H251261 5.711 0.630 1.096 0.0568 0.4603 -1.2478 31563TIP3 OH251262 4.767 8.181 3.773 0.1739 -0.3750 0.4826 31563TIP3 H151263 4.737 8.270 3.792 -0.2563 -0.6936 1.3915 31563TIP3 H251264 4.806 8.151 3.855 -0.3013 -1.2572 0.4075 31564TIP3 OH251265 11.535 8.715 11.160 0.1805 -0.2552 -0.4444 31564TIP3 H151266 11.599 8.659 11.116 1.1467 0.9011 -0.5538 31564TIP3 H251267 11.573 8.734 11.245 -0.8049 -0.9027 0.1657 31565TIP3 OH251268 1.850 6.385 11.250 -0.2130 0.1275 -0.2761 31565TIP3 H151269 1.919 6.324 11.225 -1.0489 -1.1792 0.4927 31565TIP3 H251270 1.771 6.331 11.256 -0.7950 1.0903 1.4118 31566TIP3 OH251271 1.368 5.038 2.243 1.0577 -0.0257 0.7589 31566TIP3 H151272 1.411 5.109 2.291 -0.6248 1.6442 -0.1107 31566TIP3 H251273 1.348 5.075 2.158 -1.8454 -0.7730 1.0092 31567TIP3 OH251274 1.838 11.174 12.252 0.2490 -0.1557 -0.3123 31567TIP3 H151275 1.793 11.128 12.323 -0.5978 0.9181 -0.1257 31567TIP3 H251276 1.905 11.227 12.296 -1.9330 2.5480 0.0911 31568TIP3 OH251277 2.073 3.871 0.049 0.1945 -0.3353 -0.4547 31568TIP3 H151278 2.021 3.949 0.070 -0.9527 -0.7874 -1.4366 31568TIP3 H251279 2.109 3.842 0.132 -1.1336 0.0135 0.2660 31569TIP3 OH251280 0.223 9.340 1.077 0.0312 0.2510 0.4759 31569TIP3 H151281 0.180 9.416 1.039 -1.1419 0.4625 2.1255 31569TIP3 H251282 0.173 9.321 1.157 2.3581 -0.1502 1.9408 31570TIP3 OH251283 0.331 7.426 1.328 0.3784 -0.2104 0.2144 31570TIP3 H151284 0.383 7.346 1.322 0.5930 0.0183 -1.7541 31570TIP3 H251285 0.396 7.496 1.323 0.0411 0.0670 -0.4451 31571TIP3 OH251286 1.503 9.554 1.288 -0.6336 -0.2287 -0.5679 31571TIP3 H151287 1.505 9.570 1.194 0.2556 -0.2656 -0.5632 31571TIP3 H251288 1.503 9.641 1.328 -1.1858 -0.2115 -0.6001 31572TIP3 OH251289 11.554 7.757 2.810 0.2842 -0.0338 0.1917 31572TIP3 H151290 11.590 7.746 2.898 0.8339 0.5635 0.0494 31572TIP3 H251291 11.581 7.678 2.764 1.1769 0.2714 0.1731 31573TIP3 OH251292 6.157 8.152 0.616 -0.5175 -0.2534 -0.2784 31573TIP3 H151293 6.089 8.214 0.588 -0.1805 0.0019 -0.5356 31573TIP3 H251294 6.108 8.082 0.659 -1.0654 -0.7472 -1.6729 31574TIP3 OH251295 0.690 0.352 12.296 0.3064 0.2099 0.5557 31574TIP3 H151296 0.697 0.284 12.363 0.5140 0.8144 1.1651 31574TIP3 H251297 0.644 0.424 12.339 1.8869 1.2580 0.6046 31575TIP3 OH251298 7.932 9.236 10.522 -0.4049 -0.1369 -0.3257 31575TIP3 H151299 7.985 9.217 10.599 -1.2223 0.6924 0.4640 31575TIP3 H251300 7.955 9.326 10.499 -0.8066 -0.0815 -0.5209 31576TIP3 OH251301 1.440 2.371 2.768 0.0623 -0.0111 -0.2648 31576TIP3 H151302 1.436 2.424 2.688 -2.0565 -0.1969 -0.3415 31576TIP3 H251303 1.358 2.390 2.813 1.2206 0.1206 1.9267 31577TIP3 OH251304 8.613 8.829 12.873 0.6482 0.2681 -0.3110 31577TIP3 H151305 8.639 8.878 12.795 -1.8986 2.4028 0.0270 31577TIP3 H251306 8.633 8.887 12.946 -1.6258 0.5250 0.1808 31578TIP3 OH251307 8.818 2.092 12.882 0.6277 -0.2624 -0.1457 31578TIP3 H151308 8.725 2.111 12.897 0.5055 -0.4483 -0.6710 31578TIP3 H251309 8.855 2.088 12.971 -0.2738 -2.2033 0.2113 31579TIP3 OH251310 10.596 0.939 3.437 -0.2388 -0.2173 -0.3895 31579TIP3 H151311 10.566 1.009 3.378 -0.9392 -1.1007 -1.1099 31579TIP3 H251312 10.560 0.859 3.399 2.3700 -1.2823 -0.8856 31580TIP3 OH251313 11.324 2.888 13.530 0.6447 -0.0549 0.3051 31580TIP3 H151314 11.383 2.917 13.599 0.9138 -0.1442 0.1171 31580TIP3 H251315 11.366 2.809 13.494 0.7399 0.2460 -0.2614 31581TIP3 OH251316 4.146 0.985 1.120 0.5605 -0.1029 -0.3355 31581TIP3 H151317 4.117 1.021 1.204 0.2044 -0.7788 -0.1671 31581TIP3 H251318 4.171 1.062 1.068 -1.3165 0.4977 -0.4158 31582TIP3 OH251319 9.562 6.499 0.117 -0.1197 0.1115 -0.1182 31582TIP3 H151320 9.622 6.574 0.110 -0.0421 0.0560 -0.0564 31582TIP3 H251321 9.565 6.475 0.209 0.7778 -0.7128 -0.3449 31583TIP3 OH251322 8.519 2.129 13.539 0.8570 0.6190 0.2690 31583TIP3 H151323 8.514 2.055 13.598 -2.5592 0.1239 -0.4352 31583TIP3 H251324 8.605 2.167 13.555 1.2924 -1.3153 3.2541 31584TIP3 OH251325 1.187 2.439 0.537 0.5242 0.9166 0.2822 31584TIP3 H151326 1.112 2.438 0.596 -1.3159 1.5237 -1.9139 31584TIP3 H251327 1.242 2.366 0.566 -2.7537 -2.0133 -0.2456 31585TIP3 OH251328 5.648 10.223 0.131 0.2646 -0.2773 -0.1275 31585TIP3 H151329 5.685 10.229 0.219 -0.0323 -1.1790 0.0680 31585TIP3 H251330 5.710 10.168 0.082 0.9830 1.0888 -0.7960 31586TIP3 OH251331 1.112 11.259 13.393 1.2027 0.7413 0.0019 31586TIP3 H151332 1.120 11.164 13.403 2.2550 0.8676 0.4569 31586TIP3 H251333 1.130 11.294 13.481 0.3059 1.3433 -0.0361 31587TIP3 OH251334 10.307 10.462 3.777 -0.6779 -0.0997 -0.5092 31587TIP3 H151335 10.273 10.406 3.708 -0.3198 0.7973 -1.4468 31587TIP3 H251336 10.279 10.550 3.753 -0.1517 0.2921 0.2400 31588TIP3 OH251337 3.263 2.232 0.239 -0.4126 0.3263 0.0705 31588TIP3 H151338 3.270 2.219 0.145 -0.5925 -2.3835 0.3547 31588TIP3 H251339 3.209 2.159 0.270 -0.0018 0.8937 2.3225 31589TIP3 OH251340 1.788 0.270 1.252 -0.4594 -0.5317 -0.5089 31589TIP3 H151341 1.733 0.348 1.245 -1.9383 -1.4813 0.0847 31589TIP3 H251342 1.752 0.209 1.187 -1.1017 -1.7218 0.9197 31590TIP3 OH251343 5.528 11.021 4.617 -0.2167 0.5522 -0.7186 31590TIP3 H151344 5.562 10.976 4.694 -0.7153 3.1006 1.1431 31590TIP3 H251345 5.439 10.990 4.607 0.2347 -0.6825 -1.0476 31591TIP3 OH251346 3.121 6.526 0.148 0.5445 -0.0761 -0.0249 31591TIP3 H151347 3.136 6.587 0.076 0.4601 0.2038 0.1907 31591TIP3 H251348 3.181 6.453 0.132 0.5510 0.0028 -0.3560 31592TIP3 OH251349 2.068 6.575 4.282 -0.3383 0.2894 0.1429 31592TIP3 H151350 2.085 6.487 4.314 0.6722 0.3669 -0.1292 31592TIP3 H251351 2.078 6.569 4.187 1.6060 1.0500 0.2523 31593TIP3 OH251352 2.497 9.115 3.635 0.1685 0.4214 0.1262 31593TIP3 H151353 2.465 9.123 3.725 -0.5976 0.6679 -0.1579 31593TIP3 H251354 2.591 9.135 3.641 -0.0683 1.4336 0.7190 31594TIP3 OH251355 2.927 1.829 4.444 0.2636 -0.2188 0.4853 31594TIP3 H151356 2.922 1.739 4.477 -2.3153 -0.1923 0.3257 31594TIP3 H251357 2.957 1.819 4.353 1.0946 -0.7993 0.8101 31595TIP3 OH251358 1.513 4.721 2.039 -0.0948 0.5286 0.4492 31595TIP3 H151359 1.580 4.738 2.105 0.6344 -0.0506 -0.1121 31595TIP3 H251360 1.508 4.625 2.034 0.1541 0.5480 -0.5864 31596TIP3 OH251361 2.863 6.523 1.948 0.2135 0.0954 0.2493 31596TIP3 H151362 2.946 6.527 1.901 1.1117 -0.1713 1.7553 31596TIP3 H251363 2.884 6.480 2.031 -0.7693 2.6431 1.9627 31597TIP3 OH251364 6.215 7.207 0.827 -0.7878 0.3213 -0.0323 31597TIP3 H151365 6.267 7.276 0.787 -0.2431 -1.4807 -2.6950 31597TIP3 H251366 6.131 7.210 0.782 -0.7717 -0.6776 -0.1654 31598TIP3 OH251367 4.381 8.014 2.504 0.3044 0.0231 0.3807 31598TIP3 H151368 4.423 8.091 2.541 -1.4084 1.3652 -0.3586 31598TIP3 H251369 4.392 8.023 2.409 0.1584 -0.6647 0.2926 31599TIP3 OH251370 9.399 0.458 4.422 0.0530 -0.5337 0.5881 31599TIP3 H151371 9.476 0.464 4.366 0.2660 -1.1501 0.8067 31599TIP3 H251372 9.348 0.385 4.385 -0.8673 0.4145 -0.0845 31600TIP3 OH251373 6.637 7.791 0.023 -0.0364 -0.2220 0.4804 31600TIP3 H151374 6.614 7.704 0.055 0.5192 -0.7785 -0.5723 31600TIP3 H251375 6.553 7.836 0.015 -0.3178 -0.5944 1.1821 31601TIP3 OH251376 5.957 5.511 4.108 -0.0001 0.2405 0.3875 31601TIP3 H151377 6.042 5.468 4.114 0.3374 0.7383 -0.5961 31601TIP3 H251378 5.900 5.459 4.164 0.0282 -2.3891 -1.8538 31602TIP3 OH251379 10.593 9.151 1.697 -0.2391 -0.2241 -0.5589 31602TIP3 H151380 10.661 9.182 1.637 0.7158 -0.1348 0.5307 31602TIP3 H251381 10.581 9.223 1.759 -1.0850 -0.3833 -0.5203 31603TIP3 OH251382 3.092 9.137 10.362 0.1545 0.4960 -0.4544 31603TIP3 H151383 3.180 9.170 10.340 -0.3244 0.7276 -2.0970 31603TIP3 H251384 3.033 9.187 10.305 -1.1987 1.2465 1.4985 31604TIP3 OH251385 0.324 6.178 12.385 -0.2134 -0.0214 -0.1295 31604TIP3 H151386 0.318 6.258 12.438 -1.0253 -0.0291 -0.1972 31604TIP3 H251387 0.308 6.208 12.295 0.3556 -0.1320 -0.2733 31605TIP3 OH251388 4.109 1.230 2.940 0.4187 -0.1253 0.2915 31605TIP3 H151389 4.164 1.189 3.007 1.9363 1.1440 -0.1001 31605TIP3 H251390 4.139 1.190 2.858 -0.3410 -0.5350 0.2020 31606TIP3 OH251391 3.825 9.059 4.295 -0.3961 -0.6651 -0.2601 31606TIP3 H151392 3.801 9.146 4.262 -0.5903 -0.4912 0.3275 31606TIP3 H251393 3.865 9.076 4.380 1.6520 -0.9825 -1.1253 31607TIP3 OH251394 2.336 1.911 3.191 -0.1354 0.2285 -0.1653 31607TIP3 H151395 2.259 1.949 3.233 -0.6181 0.1645 -0.9456 31607TIP3 H251396 2.409 1.965 3.219 -0.7609 1.6179 -1.0564 31608TIP3 OH251397 2.703 9.453 10.526 -0.0989 -0.3091 0.0019 31608TIP3 H151398 2.632 9.391 10.512 0.9164 -1.2531 -1.1960 31608TIP3 H251399 2.775 9.401 10.560 -0.3379 0.8573 2.4823 31609TIP3 OH251400 8.967 9.920 2.630 -0.1675 0.0093 -0.0155 31609TIP3 H151401 8.884 9.954 2.662 -0.0645 0.6964 -0.4588 31609TIP3 H251402 9.029 9.992 2.641 0.2009 -0.2431 -0.3847 31610TIP3 OH251403 5.318 9.007 9.221 0.3488 0.5464 -0.1054 31610TIP3 H151404 5.311 8.924 9.269 -0.0667 -0.0315 -1.1445 31610TIP3 H251405 5.286 8.987 9.133 2.5620 1.1776 -1.1322 31611TIP3 OH251406 5.768 3.275 1.969 0.3283 -0.5143 0.4148 31611TIP3 H151407 5.791 3.366 1.951 2.3342 -0.9015 0.8878 31611TIP3 H251408 5.740 3.275 2.061 1.3871 -0.5439 0.7483 31612TIP3 OH251409 5.668 2.795 12.783 -0.1459 -0.4108 -0.0442 31612TIP3 H151410 5.725 2.719 12.778 -1.5331 -1.4312 -1.2926 31612TIP3 H251411 5.723 2.868 12.756 0.7822 -1.2416 -0.4786 31613TIP3 OH251412 6.783 2.588 0.868 -0.1973 -0.0259 0.1304 31613TIP3 H151413 6.758 2.677 0.841 2.0020 1.1251 1.6325 31613TIP3 H251414 6.841 2.557 0.798 -0.3687 0.0138 -0.0302 31614TIP3 OH251415 4.697 5.181 11.723 0.7767 0.1160 -0.2148 31614TIP3 H151416 4.638 5.198 11.649 0.8910 0.5806 -0.2015 31614TIP3 H251417 4.638 5.160 11.795 0.6270 0.4993 -0.2229 31615TIP3 OH251418 5.201 7.850 10.805 0.2374 -0.1719 -0.2285 31615TIP3 H151419 5.141 7.875 10.875 -0.1448 0.0936 -0.6488 31615TIP3 H251420 5.259 7.785 10.846 0.3955 0.4156 0.4944 31616TIP3 OH251421 8.092 8.438 9.692 -0.2971 -0.1810 -0.6985 31616TIP3 H151422 8.179 8.400 9.681 0.7282 1.5505 0.8624 31616TIP3 H251423 8.107 8.521 9.737 -2.4787 1.7034 -3.0797 31617TIP3 OH251424 10.635 10.587 4.155 -0.3584 0.2706 -0.8381 31617TIP3 H151425 10.564 10.554 4.209 1.5913 -0.2810 1.5763 31617TIP3 H251426 10.629 10.536 4.074 0.1890 -3.4478 1.2522 31618TIP3 OH251427 2.374 2.025 1.632 0.0419 -0.5473 0.0321 31618TIP3 H151428 2.446 2.010 1.693 -0.0387 2.4232 1.0247 31618TIP3 H251429 2.314 1.952 1.646 1.1054 -1.1181 1.8922 31619TIP3 OH251430 7.418 9.617 2.966 0.2880 -0.7312 -0.1446 31619TIP3 H151431 7.476 9.560 2.916 0.2515 0.6547 -1.8364 31619TIP3 H251432 7.456 9.617 3.054 0.9894 -2.3546 -0.4050 31620TIP3 OH251433 6.159 1.613 11.595 -0.9264 -0.3876 0.0816 31620TIP3 H151434 6.166 1.576 11.507 -1.8797 1.8503 -1.0334 31620TIP3 H251435 6.241 1.660 11.608 -1.3622 0.5236 -0.2956 31621TIP3 OH251436 1.530 1.942 11.051 -0.2321 -0.6302 0.2755 31621TIP3 H151437 1.582 1.865 11.028 0.0676 -0.5387 0.6348 31621TIP3 H251438 1.499 1.924 11.140 0.0752 -0.2152 0.4707 31622TIP3 OH251439 11.343 5.582 13.478 -0.1369 0.0384 0.1761 31622TIP3 H151440 11.375 5.492 13.466 0.8753 0.4549 -0.3918 31622TIP3 H251441 11.248 5.573 13.482 -0.0967 -0.9865 -0.6386 31623TIP3 OH251442 0.197 4.884 11.172 -0.3725 -0.2626 0.4690 31623TIP3 H151443 0.208 4.968 11.216 0.0078 -0.4016 0.6462 31623TIP3 H251444 0.251 4.823 11.223 -2.3063 -1.0884 1.6623 31624TIP3 OH251445 2.234 5.292 5.194 0.1167 -0.7424 -0.5939 31624TIP3 H151446 2.265 5.362 5.252 0.7696 -0.0268 -1.7662 31624TIP3 H251447 2.314 5.253 5.158 -0.2081 -2.6266 0.6070 31625TIP3 OH251448 6.117 6.893 0.660 -0.5390 0.3375 -0.2396 31625TIP3 H151449 6.094 6.827 0.725 -0.9214 0.4041 -0.3000 31625TIP3 H251450 6.212 6.898 0.662 -0.5088 -0.2497 -0.2713 31626TIP3 OH251451 5.505 0.558 11.839 -0.8513 0.0036 -0.3521 31626TIP3 H151452 5.595 0.542 11.813 -1.4679 -0.3185 -2.4662 31626TIP3 H251453 5.479 0.479 11.886 -0.7241 -0.8906 -1.7499 31627TIP3 OH251454 3.734 7.336 3.373 -0.1214 0.4896 -0.1734 31627TIP3 H151455 3.666 7.270 3.362 0.2401 0.0617 0.1228 31627TIP3 H251456 3.813 7.286 3.395 -0.0860 1.0841 1.1551 31628TIP3 OH251457 9.176 2.813 9.594 -0.2379 -0.0738 0.3567 31628TIP3 H151458 9.228 2.738 9.622 -0.8092 0.0877 1.9419 31628TIP3 H251459 9.104 2.775 9.545 -0.4334 -0.5531 1.0078 31629TIP3 OH251460 2.834 11.426 2.740 0.1130 -1.1923 0.2078 31629TIP3 H151461 2.836 11.412 2.834 0.8232 -0.9249 0.2422 31629TIP3 H251462 2.822 11.520 2.729 2.6759 -0.7999 0.0948 31630TIP3 OH251463 2.905 0.452 11.424 0.0454 0.2263 0.2768 31630TIP3 H151464 2.813 0.430 11.436 -0.3581 1.4740 -0.3399 31630TIP3 H251465 2.926 0.424 11.335 0.3139 -0.2032 0.4720 31631TIP3 OH251466 0.335 3.002 9.929 -0.6460 0.7250 -0.5060 31631TIP3 H151467 0.309 2.980 10.018 1.1990 -1.5027 -0.4444 31631TIP3 H251468 0.272 2.955 9.874 0.0507 -0.3965 -0.3610 31632TIP3 OH251469 7.368 4.996 11.157 -0.0325 -0.4975 -0.5093 31632TIP3 H151470 7.456 4.970 11.129 -0.1374 -0.3500 -0.9923 31632TIP3 H251471 7.337 5.053 11.087 -0.1109 0.3054 0.1670 31633TIP3 OH251472 3.731 9.694 3.096 -0.4189 0.1428 -0.5976 31633TIP3 H151473 3.706 9.621 3.152 0.3883 -0.3428 -0.8572 31633TIP3 H251474 3.743 9.656 3.009 0.7228 0.4286 -0.5882 31634TIP3 OH251475 6.490 3.400 4.975 0.5384 0.2530 0.4249 31634TIP3 H151476 6.570 3.362 5.012 -0.3946 -0.3554 1.8640 31634TIP3 H251477 6.441 3.325 4.943 0.0228 0.5273 0.5742 31635TIP3 OH251478 4.229 9.064 2.865 0.3676 -0.4450 -0.6454 31635TIP3 H151479 4.278 9.049 2.946 -0.5951 0.7072 0.1740 31635TIP3 H251480 4.277 9.014 2.799 1.3491 -1.1634 0.5631 31636TIP3 OH251481 5.056 6.503 3.594 -0.0225 0.7671 -0.3786 31636TIP3 H151482 5.028 6.463 3.676 -0.2524 2.6565 0.5206 31636TIP3 H251483 5.003 6.460 3.527 -1.1936 0.4959 0.6791 31637TIP3 OH251484 7.078 1.465 13.059 0.6197 0.1304 0.3313 31637TIP3 H151485 7.150 1.423 13.010 0.1324 -0.8124 0.3959 31637TIP3 H251486 7.086 1.429 13.147 -0.6457 -0.9403 0.0438 31638TIP3 OH251487 2.377 3.151 13.394 0.1990 -0.5080 0.1791 31638TIP3 H151488 2.351 3.080 13.452 2.6305 -0.5713 1.3634 31638TIP3 H251489 2.366 3.230 13.447 0.0739 -0.3055 -0.1502 31639TIP3 OH251490 4.936 2.755 11.296 0.2729 -0.0829 -0.1551 31639TIP3 H151491 4.937 2.741 11.391 0.3831 0.6278 -0.0495 31639TIP3 H251492 4.846 2.733 11.270 0.0549 0.3630 0.2142 31640TIP3 OH251493 9.396 4.736 1.096 0.6861 -0.2715 -0.2034 31640TIP3 H151494 9.303 4.722 1.078 0.7406 1.5209 -2.4051 31640TIP3 H251495 9.397 4.787 1.177 -0.1466 -1.4881 0.5964 31641TIP3 OH251496 1.035 3.573 0.921 -0.0323 0.4692 -0.7532 31641TIP3 H151497 1.095 3.591 0.993 0.9229 -1.0081 -1.1565 31641TIP3 H251498 0.961 3.632 0.937 -0.4863 -0.7233 2.1874 31642TIP3 OH251499 8.633 5.176 3.763 -0.0444 0.3892 0.3397 31642TIP3 H151500 8.700 5.240 3.740 1.0637 -1.3080 -1.4346 31642TIP3 H251501 8.630 5.116 3.689 -2.7329 -0.2763 0.8729 31643TIP3 OH251502 2.022 6.116 0.197 0.4695 0.1756 -0.2355 31643TIP3 H151503 2.107 6.157 0.212 0.0628 0.4286 1.5922 31643TIP3 H251504 1.966 6.188 0.167 0.4073 0.4572 0.5233 31644TIP3 OH251505 3.197 9.467 10.781 0.1776 0.5475 -0.1234 31644TIP3 H151506 3.144 9.547 10.783 -0.4550 0.1354 -0.3288 31644TIP3 H251507 3.184 9.427 10.867 -0.7065 -0.1037 -0.5441 31645TIP3 OH251508 7.560 9.031 13.102 0.2272 -0.3095 -0.2349 31645TIP3 H151509 7.563 9.126 13.087 0.2565 -0.4861 -1.4739 31645TIP3 H251510 7.602 9.019 13.187 0.9335 0.7201 -0.4123 31646TIP3 OH251511 3.894 6.186 10.824 -0.3759 -0.2665 -0.2667 31646TIP3 H151512 3.985 6.179 10.792 -0.4814 1.0382 -0.9243 31646TIP3 H251513 3.879 6.280 10.831 -1.3213 -0.4966 0.9301 31647TIP3 OH251514 6.380 9.971 11.380 -0.4513 0.1374 -0.2519 31647TIP3 H151515 6.406 9.884 11.351 -0.0153 0.0997 0.2447 31647TIP3 H251516 6.313 9.956 11.446 -0.9006 0.2048 -0.6832 31648TIP3 OH251517 5.829 8.711 2.608 0.4391 0.0170 -0.1881 31648TIP3 H151518 5.786 8.758 2.680 2.8721 0.2077 1.2513 31648TIP3 H251519 5.904 8.766 2.586 1.2043 -1.3548 -1.0888 31649TIP3 OH251520 10.114 2.961 4.022 1.1514 0.3138 0.2967 31649TIP3 H151521 10.060 2.937 4.096 0.0997 0.3450 -0.4390 31649TIP3 H251522 10.105 3.056 4.015 0.4712 0.2068 -0.4375 31650TIP3 OH251523 4.805 6.947 0.385 0.3230 -0.1687 -0.3336 31650TIP3 H151524 4.891 6.989 0.378 0.4906 -0.3575 0.4141 31650TIP3 H251525 4.818 6.858 0.351 0.3326 -0.0735 -0.5734 31651TIP3 OH251526 5.937 7.125 5.073 0.2775 0.2101 -0.3812 31651TIP3 H151527 5.989 7.062 5.023 1.2716 -0.3260 1.2520 31651TIP3 H251528 5.848 7.090 5.069 0.5746 -0.5570 -0.6448 31652TIP3 OH251529 0.505 5.483 9.925 -0.2331 0.1970 -0.1959 31652TIP3 H151530 0.413 5.468 9.908 -0.3842 0.1529 0.6155 31652TIP3 H251531 0.549 5.459 9.844 -1.0535 1.5713 -1.0888 31653TIP3 OH251532 0.730 4.890 12.196 0.3049 -0.8405 -0.2007 31653TIP3 H151533 0.806 4.832 12.189 0.5304 -0.5926 0.1450 31653TIP3 H251534 0.707 4.889 12.289 0.1172 -0.6223 -0.2440 31654TIP3 OH251535 10.023 2.118 2.826 0.1293 -0.0970 -0.1175 31654TIP3 H151536 10.055 2.142 2.739 -0.5258 2.8961 0.3768 31654TIP3 H251537 10.102 2.118 2.881 0.2655 0.0334 -0.3103 31655TIP3 OH251538 10.428 0.675 0.437 0.0807 -0.0401 -0.3258 31655TIP3 H151539 10.335 0.674 0.415 -0.1904 1.3551 0.6462 31655TIP3 H251540 10.468 0.616 0.373 -1.2605 0.4990 -1.7339 31656TIP3 OH251541 4.608 9.623 3.054 -0.0985 0.3072 0.4148 31656TIP3 H151542 4.565 9.700 3.091 0.8961 -0.0945 2.5136 31656TIP3 H251543 4.702 9.643 3.060 0.1668 0.4349 -2.4615 31657TIP3 OH251544 2.171 9.158 12.179 0.0098 -0.5619 0.2875 31657TIP3 H151545 2.203 9.095 12.116 0.0528 1.3630 -1.7352 31657TIP3 H251546 2.248 9.185 12.229 0.4070 -0.4418 -0.3893 31658TIP3 OH251547 8.454 4.689 13.126 0.1039 -0.0229 -0.2112 31658TIP3 H151548 8.363 4.674 13.151 0.4113 -0.7578 0.5368 31658TIP3 H251549 8.458 4.664 13.033 -0.3086 -0.6594 -0.0620 31659TIP3 OH251550 9.843 0.031 12.965 0.1358 0.6506 0.1254 31659TIP3 H151551 9.907 0.026 13.036 0.3521 1.0223 -0.0344 31659TIP3 H251552 9.897 0.034 12.885 -0.1193 -0.4948 -0.1056 31660TIP3 OH251553 1.543 4.301 1.338 0.7596 -0.7116 0.2860 31660TIP3 H151554 1.593 4.269 1.263 0.2391 -2.4049 0.6145 31660TIP3 H251555 1.586 4.262 1.415 -0.4429 -1.4317 0.6355 31661TIP3 OH251556 2.813 4.622 4.452 -0.1147 0.7918 0.2428 31661TIP3 H151557 2.840 4.692 4.391 -1.1289 0.8532 -0.1579 31661TIP3 H251558 2.730 4.653 4.487 -1.2169 -0.7771 -0.8889 31662TIP3 OH251559 10.985 7.790 8.407 0.2087 0.5266 -0.1579 31662TIP3 H151560 11.048 7.719 8.420 0.4711 1.1818 2.9966 31662TIP3 H251561 10.919 7.776 8.474 -1.4915 1.5203 -1.5399 31663TIP3 OH251562 1.356 11.039 0.739 0.6183 0.2233 0.1669 31663TIP3 H151563 1.422 10.978 0.707 -0.6507 -1.2884 0.2607 31663TIP3 H251564 1.394 11.077 0.818 1.5586 -0.2492 -0.0482 31664TIP3 OH251565 3.948 6.668 4.075 -0.3423 -0.4176 0.0189 31664TIP3 H151566 3.935 6.607 4.003 -1.5210 0.2843 -0.4048 31664TIP3 H251567 3.948 6.754 4.034 -0.2138 -0.0491 0.7678 31665TIP3 OH251568 6.387 4.199 3.622 -0.0776 -0.4896 -0.0459 31665TIP3 H151569 6.342 4.131 3.671 -0.2549 -0.4451 -0.1438 31665TIP3 H251570 6.445 4.152 3.562 0.6921 -0.5313 0.7177 31666TIP3 OH251571 6.847 0.507 4.175 0.2003 0.4057 -0.0450 31666TIP3 H151572 6.782 0.561 4.129 0.8147 3.0048 1.9037 31666TIP3 H251573 6.923 0.506 4.118 -0.4537 0.0038 -0.9298 31667TIP3 OH251574 5.210 4.745 3.319 -0.0447 -0.7387 -0.0978 31667TIP3 H151575 5.176 4.678 3.259 0.3925 -2.0399 1.0469 31667TIP3 H251576 5.292 4.708 3.352 -0.4822 -0.2583 1.6264 31668TIP3 OH251577 3.784 10.984 1.326 -0.0669 -0.1970 0.2888 31668TIP3 H151578 3.699 10.982 1.281 0.5289 0.6107 -0.9122 31668TIP3 H251579 3.848 10.971 1.257 0.9352 2.1026 0.6867 31669TIP3 OH251580 7.000 4.948 1.735 0.6694 0.3219 0.6311 31669TIP3 H151581 7.006 4.991 1.650 -1.2809 -0.1007 0.2500 31669TIP3 H251582 7.062 4.875 1.729 0.9451 0.6159 -0.2146 31670TIP3 OH251583 -0.003 0.743 0.653 0.0931 0.0166 0.0790 31670TIP3 H151584 -0.044 0.817 0.608 0.0971 0.0126 0.0688 31670TIP3 H251585 0.077 0.780 0.692 -0.5807 0.3321 1.2058 31671TIP3 OH251586 9.901 4.126 1.857 -0.1776 -0.9701 -1.0059 31671TIP3 H151587 9.852 4.050 1.824 -0.7839 -1.5293 1.0580 31671TIP3 H251588 9.877 4.132 1.949 -0.0655 1.7236 -1.0937 31672TIP3 OH251589 10.284 1.972 1.738 0.1743 -0.1615 -0.0975 31672TIP3 H151590 10.356 2.031 1.717 0.2238 -0.1394 0.1261 31672TIP3 H251591 10.308 1.889 1.696 0.4544 -0.2265 0.1831 31673TIP3 OH251592 5.180 11.434 2.317 -0.0250 0.5427 0.3224 31673TIP3 H151593 5.228 11.364 2.273 1.1064 0.5560 1.4799 31673TIP3 H251594 5.245 11.479 2.370 -1.1159 1.2246 1.1389 31674TIP3 OH251595 1.673 10.241 9.566 0.1220 0.2503 -0.6671 31674TIP3 H151596 1.708 10.260 9.480 -1.5030 0.8778 -1.2415 31674TIP3 H251597 1.675 10.146 9.573 0.5634 0.2112 -1.2605 31675TIP3 OH251598 4.108 9.951 12.522 0.2084 -0.1962 0.1045 31675TIP3 H151599 4.164 9.903 12.584 0.9356 0.4953 -0.0000 31675TIP3 H251600 4.161 10.026 12.496 -0.9822 0.7764 0.4016 31676TIP3 OH251601 7.139 7.096 4.644 0.2616 -0.2852 0.2854 31676TIP3 H151602 7.235 7.095 4.643 0.2566 -0.6449 -0.0404 31676TIP3 H251603 7.114 7.046 4.567 -0.1984 -2.1950 1.6254 31677TIP3 OH251604 4.934 6.931 1.507 -0.2967 0.3088 0.0332 31677TIP3 H151605 5.009 6.971 1.551 -0.2288 0.4068 -0.1709 31677TIP3 H251606 4.961 6.921 1.416 -0.5115 0.2944 -0.0310 31678TIP3 OH251607 5.090 4.967 3.384 0.1711 -0.0097 -0.0931 31678TIP3 H151608 5.157 4.899 3.385 -0.0121 -0.2058 1.1690 31678TIP3 H251609 5.118 5.029 3.451 -0.4256 0.3798 -0.2018 31679TIP3 OH251610 5.732 6.711 0.135 -0.5863 0.1604 0.1506 31679TIP3 H151611 5.786 6.789 0.145 -0.4948 -0.1813 4.1093 31679TIP3 H251612 5.668 6.717 0.206 -2.5087 -1.9570 -1.2488 31680TIP3 OH251613 1.570 9.432 3.055 0.3317 -0.0729 -0.2077 31680TIP3 H151614 1.548 9.395 2.969 0.4112 -1.8579 0.4913 31680TIP3 H251615 1.632 9.369 3.092 2.1215 1.8284 0.2507 31681TIP3 OH251616 5.161 5.998 9.574 0.1733 0.4793 0.0058 31681TIP3 H151617 5.250 6.009 9.540 0.9459 -0.2229 1.6860 31681TIP3 H251618 5.114 5.952 9.504 1.3220 0.2819 -0.6601 31682TIP3 OH251619 9.158 7.809 3.843 0.7706 -0.1606 -0.0417 31682TIP3 H151620 9.074 7.851 3.865 0.3185 -1.4549 0.8315 31682TIP3 H251621 9.205 7.875 3.792 0.4686 1.7614 2.0124 31683TIP3 OH251622 10.910 1.368 12.886 -0.1815 -0.2596 0.1194 31683TIP3 H151623 10.918 1.296 12.948 0.3591 -0.3544 -0.0566 31683TIP3 H251624 10.886 1.326 12.803 1.6506 -0.4273 -0.3708 31684TIP3 OH251625 9.864 6.943 10.686 -0.6534 0.0761 -0.3549 31684TIP3 H151626 9.949 6.981 10.709 -1.6281 0.9692 2.0585 31684TIP3 H251627 9.858 6.864 10.741 -1.8172 0.6239 0.3382 31685TIP3 OH251628 1.091 2.351 11.400 -0.7666 -0.2707 0.1617 31685TIP3 H151629 1.110 2.405 11.323 -1.8339 -0.4334 -0.2419 31685TIP3 H251630 1.010 2.388 11.436 -1.2343 -1.2693 0.1722 31686TIP3 OH251631 8.712 0.122 13.513 -0.0279 -0.7376 0.4959 31686TIP3 H151632 8.786 0.099 13.570 2.5148 -0.9108 -2.6266 31686TIP3 H251633 8.721 0.064 13.438 -1.7530 1.0640 -1.2070 31687TIP3 OH251634 4.488 10.678 2.689 -0.2049 0.1270 -0.0078 31687TIP3 H151635 4.468 10.617 2.619 1.7950 0.3191 -0.8365 31687TIP3 H251636 4.445 10.760 2.663 -1.1585 -0.3419 0.0528 31688TIP3 OH251637 9.364 8.740 9.749 0.0221 -0.4607 0.0609 31688TIP3 H151638 9.360 8.647 9.770 -0.2250 -0.5265 -0.2743 31688TIP3 H251639 9.427 8.746 9.678 1.3339 -0.1637 1.1969 31689TIP3 OH251640 6.222 10.231 4.317 -0.2236 -0.0889 0.1288 31689TIP3 H151641 6.226 10.299 4.384 0.9958 -0.2014 0.2048 31689TIP3 H251642 6.173 10.270 4.245 0.8676 1.0521 -0.0235 31690TIP3 OH251643 2.728 9.082 10.381 0.2985 -0.5542 -0.2927 31690TIP3 H151644 2.707 9.045 10.467 0.3219 0.7710 0.3163 31690TIP3 H251645 2.822 9.098 10.384 0.0485 1.0701 0.1256 31691TIP3 OH251646 3.922 9.530 4.207 -0.4615 -0.0653 0.5890 31691TIP3 H151647 3.932 9.446 4.162 -0.0148 -0.1275 0.8012 31691TIP3 H251648 3.828 9.541 4.217 -0.7172 0.8378 -2.0594 31692TIP3 OH251649 10.771 9.225 0.330 0.2494 -0.2163 0.1123 31692TIP3 H151650 10.761 9.196 0.239 0.8823 -0.1178 0.0027 31692TIP3 H251651 10.792 9.145 0.378 -0.1238 -0.2737 0.1763 31693TIP3 OH251652 11.521 2.805 3.379 -0.2820 -0.3422 0.2398 31693TIP3 H151653 11.616 2.816 3.370 -0.2981 -0.2080 0.2376 31693TIP3 H251654 11.495 2.869 3.445 -1.1992 3.7199 -3.5872 31694TIP3 OH251655 1.959 0.794 0.302 -0.1643 0.3029 0.2009 31694TIP3 H151656 2.019 0.758 0.367 1.9349 1.8308 -0.7688 31694TIP3 H251657 1.902 0.853 0.351 0.4150 0.3257 0.8563 31695TIP3 OH251658 8.793 8.351 1.023 0.2011 -0.5499 -0.1846 31695TIP3 H151659 8.712 8.368 1.071 1.1145 -1.0645 1.6048 31695TIP3 H251660 8.804 8.428 0.967 -1.3144 -0.2962 -0.1629 31696TIP3 OH251661 1.154 0.474 12.963 0.0693 -0.2628 0.1340 31696TIP3 H151662 1.064 0.478 12.994 0.0094 -0.1660 -0.0517 31696TIP3 H251663 1.146 0.456 12.869 0.2142 0.8392 -0.1059 31697TIP3 OH251664 7.151 7.389 0.009 0.4901 -0.0234 -0.5339 31697TIP3 H151665 7.159 7.311 0.064 2.0352 -0.8862 -1.9136 31697TIP3 H251666 7.076 7.370 -0.048 -0.1574 0.2186 0.2246 31698TIP3 OH251667 11.054 1.590 4.538 -0.5181 -0.4527 -0.4434 31698TIP3 H151668 10.991 1.661 4.535 -1.4094 -1.2186 -0.3912 31698TIP3 H251669 11.000 1.510 4.538 0.4674 -1.1329 -0.9693 31699TIP3 OH251670 1.570 2.809 11.739 -0.0178 -0.0320 -0.5173 31699TIP3 H151671 1.623 2.763 11.674 -0.2267 -1.4892 0.2985 31699TIP3 H251672 1.494 2.841 11.690 -1.4358 -3.2307 -0.6436 31700TIP3 OH251673 3.569 6.645 12.444 -0.6449 0.7578 0.0974 31700TIP3 H151674 3.562 6.665 12.350 0.5273 -2.7248 -0.8638 31700TIP3 H251675 3.581 6.550 12.448 -1.0838 0.7114 3.8500 31701TIP3 OH251676 8.826 10.783 1.362 0.7582 0.5003 0.1746 31701TIP3 H151677 8.860 10.824 1.442 2.2317 0.3070 -0.3281 31701TIP3 H251678 8.731 10.792 1.370 0.0876 -4.8787 5.0233 31702TIP3 OH251679 7.173 8.562 0.833 -0.2743 -0.4227 -0.0359 31702TIP3 H151680 7.234 8.566 0.907 1.9586 -1.6311 -1.6835 31702TIP3 H251681 7.134 8.475 0.840 -0.8525 -0.1463 0.2666 31703TIP3 OH251682 11.253 6.685 11.690 0.0531 -0.2751 -0.5296 31703TIP3 H151683 11.177 6.684 11.748 -0.2326 -0.0983 -0.8910 31703TIP3 H251684 11.327 6.707 11.746 0.1483 -2.2601 0.1780 31704TIP3 OH251685 1.182 2.350 4.245 0.3715 0.0072 -0.4055 31704TIP3 H151686 1.172 2.352 4.341 1.6447 2.6968 -0.2353 31704TIP3 H251687 1.144 2.433 4.216 -0.4106 -0.9715 -2.3240 31705TIP3 OH251688 6.788 3.983 4.798 -0.7154 0.2361 0.9388 31705TIP3 H151689 6.883 3.977 4.809 -0.9188 -1.0199 2.2451 31705TIP3 H251690 6.776 4.057 4.738 1.0368 0.9633 1.4129 31706TIP3 OH251691 9.528 8.249 13.040 0.1009 0.7006 0.2095 31706TIP3 H151692 9.436 8.274 13.039 -0.3244 -0.7270 0.9437 31706TIP3 H251693 9.534 8.173 12.982 1.1745 1.8217 -1.2210 31707TIP3 OH251694 6.209 10.441 9.213 -0.5627 -0.0084 -1.1171 31707TIP3 H151695 6.134 10.460 9.271 0.4313 1.8984 -0.3713 31707TIP3 H251696 6.175 10.377 9.151 -3.1709 1.5937 -1.4922 31708TIP3 OH251697 7.757 5.013 12.451 -0.3826 0.1074 0.6099 31708TIP3 H151698 7.773 5.014 12.356 -1.0148 0.1911 0.4930 31708TIP3 H251699 7.834 5.055 12.489 0.1210 -0.4089 0.1769 31709TIP3 OH251700 1.990 0.537 12.746 -0.1625 -0.7945 -0.1020 31709TIP3 H151701 1.910 0.492 12.719 -0.4610 -0.1411 -0.3277 31709TIP3 H251702 1.996 0.521 12.840 -0.7937 -0.4871 -0.0052 31710TIP3 OH251703 3.253 7.894 3.140 -0.5426 -0.3824 -0.0353 31710TIP3 H151704 3.294 7.821 3.094 3.5280 1.0548 0.9505 31710TIP3 H251705 3.215 7.947 3.070 0.4724 -1.1135 -1.1915 31711TIP3 OH251706 1.601 4.215 3.374 -0.6491 0.0079 0.0079 31711TIP3 H151707 1.647 4.182 3.451 1.2371 1.9042 -0.2029 31711TIP3 H251708 1.567 4.300 3.401 0.1125 0.7417 -1.2137 31712TIP3 OH251709 11.114 4.028 4.310 1.1074 0.5828 -0.4175 31712TIP3 H151710 11.080 4.063 4.393 -1.2739 -0.2348 -0.9586 31712TIP3 H251711 11.100 4.098 4.247 2.2644 0.9461 -0.2854 31713TIP3 OH251712 3.371 9.058 3.457 -0.2696 0.2257 0.0627 31713TIP3 H151713 3.327 9.038 3.375 -0.6199 -0.2177 0.3523 31713TIP3 H251714 3.305 9.101 3.511 -0.9894 -2.1429 1.2168 31714TIP3 OH251715 3.367 10.202 13.055 -0.5150 -0.7133 0.6022 31714TIP3 H151716 3.274 10.202 13.032 -0.4207 1.3641 -0.0225 31714TIP3 H251717 3.370 10.241 13.143 -0.1114 1.8548 -0.4588 31715TIP3 OH251718 7.121 5.725 10.429 0.0883 -0.1933 0.4898 31715TIP3 H151719 7.036 5.755 10.398 0.4835 2.9703 2.0985 31715TIP3 H251720 7.169 5.701 10.350 -1.1530 1.2665 -0.7568 31716TIP3 OH251721 5.122 3.767 13.038 0.0831 0.2006 -0.5343 31716TIP3 H151722 5.174 3.783 12.959 0.4086 4.0138 0.2265 31716TIP3 H251723 5.186 3.766 13.109 -0.5058 3.0475 0.2046 31717TIP3 OH251724 3.487 6.274 4.140 0.0418 0.1131 0.3923 31717TIP3 H151725 3.487 6.368 4.123 0.1272 -0.1898 -1.6017 31717TIP3 H251726 3.559 6.240 4.086 -0.7700 -1.2384 0.1029 31718TIP3 OH251727 10.321 10.795 12.754 -0.1914 0.2211 -0.3275 31718TIP3 H151728 10.231 10.828 12.758 -0.0204 0.5741 2.1317 31718TIP3 H251729 10.357 10.813 12.841 2.1965 -0.1351 -1.1700 31719TIP3 OH251730 9.336 10.288 2.843 0.0524 0.1460 0.0340 31719TIP3 H151731 9.327 10.367 2.790 1.0340 1.1815 1.3265 31719TIP3 H251732 9.412 10.243 2.805 -0.7008 -0.3620 -0.9022 31720TIP3 OH251733 10.391 6.868 11.660 -0.0215 0.4972 0.6309 31720TIP3 H151734 10.308 6.822 11.669 1.0611 -1.8371 -0.5344 31720TIP3 H251735 10.388 6.936 11.726 -1.5695 -1.5201 2.7834 31721TIP3 OH251736 3.995 4.389 4.678 -0.6444 -0.2643 -0.6860 31721TIP3 H151737 4.033 4.457 4.621 -0.7648 0.5577 0.1756 31721TIP3 H251738 3.901 4.405 4.675 -0.7409 -0.9135 -1.1116 31722TIP3 OH251739 5.197 3.828 1.256 -0.0612 0.0402 0.1907 31722TIP3 H151740 5.109 3.863 1.250 0.7550 2.5706 1.6040 31722TIP3 H251741 5.211 3.815 1.350 0.8129 -1.0784 -0.0688 31723TIP3 OH251742 6.669 1.441 1.002 -0.3902 -0.4751 -0.1002 31723TIP3 H151743 6.618 1.364 0.975 1.3850 -2.0788 0.8718 31723TIP3 H251744 6.741 1.405 1.054 1.5817 1.6881 -1.1573 31724TIP3 OH251745 11.000 8.500 10.486 -0.2061 -0.2661 -0.0229 31724TIP3 H151746 10.914 8.522 10.522 0.7238 2.2325 0.8387 31724TIP3 H251747 10.980 8.466 10.398 -2.1035 -0.6679 0.5089 31725TIP3 OH251748 7.679 5.992 4.937 0.1791 -0.1028 -0.0564 31725TIP3 H151749 7.716 5.965 5.021 -0.0734 -0.1498 0.0404 31725TIP3 H251750 7.632 6.073 4.956 0.3659 0.0430 -0.2117 31726TIP3 OH251751 10.925 2.574 13.376 0.0948 -0.2603 -0.4247 31726TIP3 H151752 10.991 2.563 13.444 0.0952 0.5393 -0.2830 31726TIP3 H251753 10.957 2.522 13.302 0.4909 -0.5017 -0.0864 31727TIP3 OH251754 8.446 11.507 3.646 -0.2608 0.0338 -1.2513 31727TIP3 H151755 8.362 11.499 3.601 -0.9869 1.5391 -0.2727 31727TIP3 H251756 8.430 11.469 3.733 0.5366 -1.0317 -1.5523 31728TIP3 OH251757 7.201 7.130 3.698 0.2054 0.3201 -0.6236 31728TIP3 H151758 7.187 7.110 3.790 -2.2659 -0.3883 -1.0746 31728TIP3 H251759 7.224 7.045 3.659 -0.3751 0.2888 -0.9079 31729TIP3 OH251760 9.460 4.510 1.701 -0.0937 -0.5448 0.2919 31729TIP3 H151761 9.529 4.553 1.751 -0.3725 -0.0666 0.2753 31729TIP3 H251762 9.397 4.580 1.682 -0.0090 -0.7255 -0.6995 31730TIP3 OH251763 4.535 2.543 11.619 0.0098 0.5039 -0.3232 31730TIP3 H151764 4.597 2.501 11.679 -0.4950 1.7523 1.1412 31730TIP3 H251765 4.472 2.475 11.597 0.9737 -0.3392 -0.5228 31731TIP3 OH251766 6.297 5.772 3.278 0.3834 -0.3111 0.2901 31731TIP3 H151767 6.384 5.791 3.314 0.6498 -1.7042 0.4413 31731TIP3 H251768 6.255 5.718 3.345 -0.4017 -0.1200 -0.0324 31732TIP3 OH251769 5.352 7.665 3.238 0.2820 0.3141 -0.1992 31732TIP3 H151770 5.424 7.676 3.300 0.6423 0.5066 -0.6455 31732TIP3 H251771 5.308 7.750 3.236 -1.2239 -0.3602 1.6006 31733TIP3 OH251772 7.899 4.502 3.584 0.3400 -0.0706 0.0061 31733TIP3 H151773 7.816 4.455 3.586 0.8912 -1.0473 1.5756 31733TIP3 H251774 7.910 4.528 3.493 -0.6742 -1.7771 -0.6384 31734TIP3 OH251775 3.385 5.499 0.096 -0.3410 0.2561 -0.0454 31734TIP3 H151776 3.294 5.476 0.079 -0.8042 0.2244 2.2363 31734TIP3 H251777 3.393 5.589 0.065 -0.9512 0.0536 -0.8260 31735TIP3 OH251778 8.600 6.059 11.812 0.2021 -0.4383 -0.3798 31735TIP3 H151779 8.601 5.964 11.823 -1.0005 -0.4225 0.0911 31735TIP3 H251780 8.655 6.092 11.883 -0.2247 -0.7523 0.1086 31736TIP3 OH251781 6.500 9.304 12.023 -0.5373 -0.2612 0.5959 31736TIP3 H151782 6.548 9.322 11.942 -1.6048 -0.8568 -0.1900 31736TIP3 H251783 6.556 9.341 12.092 -0.2778 1.5225 -0.4960 31737TIP3 OH251784 10.930 4.485 4.201 1.0222 0.5267 0.0803 31737TIP3 H151785 10.881 4.493 4.283 -0.1905 0.1302 -0.5776 31737TIP3 H251786 11.000 4.423 4.221 0.8596 0.5775 0.8635 31738TIP3 OH251787 4.989 1.095 12.946 -0.3970 -0.2205 -0.4645 31738TIP3 H151788 5.029 1.042 12.877 -1.0353 -0.4865 -0.6371 31738TIP3 H251789 4.910 1.131 12.906 -0.7453 -0.3285 0.1044 31739TIP3 OH251790 9.639 8.808 12.686 -0.3349 -0.4687 0.6914 31739TIP3 H151791 9.555 8.848 12.710 0.0052 0.0158 1.0640 31739TIP3 H251792 9.703 8.878 12.692 0.0831 -0.8036 0.2600 31740TIP3 OH251793 1.040 1.009 1.276 -0.0027 0.4645 -0.1589 31740TIP3 H151794 1.066 0.919 1.293 -0.0618 0.4306 -0.2500 31740TIP3 H251795 1.020 1.045 1.363 -0.5276 0.2247 -0.1747 31741TIP3 OH251796 1.185 10.600 13.011 0.2918 0.1104 0.1195 31741TIP3 H151797 1.112 10.560 12.964 0.0742 -1.6018 1.7756 31741TIP3 H251798 1.259 10.542 12.994 0.7737 0.7236 0.0845 31742TIP3 OH251799 5.186 1.575 8.590 -0.0338 -0.0131 0.0059 31742TIP3 H151800 5.099 1.535 8.581 -0.4184 1.1112 -1.9186 31742TIP3 H251801 5.188 1.642 8.522 1.9346 0.7728 0.7731 31743TIP3 OH251802 0.556 4.924 11.795 -0.0506 0.0396 0.0666 31743TIP3 H151803 0.529 4.880 11.715 0.8185 1.8538 -1.3098 31743TIP3 H251804 0.514 5.010 11.790 0.8440 0.5544 1.0650 31744TIP3 OH251805 1.699 0.096 1.932 0.1274 -0.0390 -0.3704 31744TIP3 H151806 1.774 0.118 1.988 1.2291 2.2339 -2.5440 31744TIP3 H251807 1.658 0.180 1.913 -0.9714 -0.8843 -1.9122 31745TIP3 OH251808 7.764 7.732 1.552 -0.2137 -0.6604 -0.2925 31745TIP3 H151809 7.855 7.748 1.528 -0.7428 2.4894 -0.6368 31745TIP3 H251810 7.743 7.802 1.614 -2.8177 -0.3447 -1.4069 31746TIP3 OH251811 4.596 4.013 2.836 0.3166 0.3948 0.1108 31746TIP3 H151812 4.565 3.927 2.862 1.5970 -0.0796 0.1252 31746TIP3 H251813 4.526 4.048 2.780 0.2118 -1.0497 -0.6898 31747TIP3 OH251814 11.271 1.295 12.514 0.3796 -0.2140 -0.5887 31747TIP3 H151815 11.274 1.217 12.570 1.5132 -0.5166 -1.0361 31747TIP3 H251816 11.300 1.366 12.572 -2.4966 0.2934 0.3803 31748TIP3 OH251817 9.323 8.499 1.436 0.2070 -0.5840 -0.1219 31748TIP3 H151818 9.235 8.507 1.400 0.5842 -1.4134 -1.2982 31748TIP3 H251819 9.341 8.585 1.475 -0.3663 0.2489 -1.6174 31749TIP3 OH251820 4.530 3.952 2.427 -0.2363 0.4887 0.2870 31749TIP3 H151821 4.615 3.908 2.430 -1.1175 -1.2833 2.4025 31749TIP3 H251822 4.499 3.938 2.337 1.2445 0.2429 -0.2091 31750TIP3 OH251823 9.807 2.922 4.987 -0.6762 0.0259 -0.1526 31750TIP3 H151824 9.861 2.974 4.927 -1.0851 0.0841 -0.4759 31750TIP3 H251825 9.737 2.888 4.932 0.4726 -2.2425 -0.3397 31751TIP3 OH251826 0.758 5.647 0.962 -0.0637 0.2207 -0.0063 31751TIP3 H151827 0.701 5.700 0.907 -0.0450 -1.4422 -1.7349 31751TIP3 H251828 0.797 5.709 1.024 -3.0467 1.5280 0.7020 31752TIP3 OH251829 3.140 4.410 0.618 0.3948 0.6251 0.2839 31752TIP3 H151830 3.169 4.488 0.571 -0.1829 -0.1440 -1.4402 31752TIP3 H251831 3.221 4.365 0.642 0.7976 2.3325 2.4674 31753TIP3 OH251832 3.355 6.047 3.878 0.3481 -0.9916 0.2201 31753TIP3 H151833 3.359 5.995 3.798 2.2103 -1.0341 0.2856 31753TIP3 H251834 3.434 6.023 3.926 1.1523 1.6503 0.3941 31754TIP3 OH251835 4.378 10.676 11.472 -0.3832 0.7125 0.9593 31754TIP3 H151836 4.333 10.669 11.556 -0.5022 -1.2184 0.7735 31754TIP3 H251837 4.467 10.648 11.490 0.1645 2.2485 0.8241 31755TIP3 OH251838 3.746 7.581 0.713 0.4254 -0.1453 0.7013 31755TIP3 H151839 3.686 7.509 0.693 0.0402 0.4732 -0.4309 31755TIP3 H251840 3.724 7.606 0.803 -1.2043 0.2246 0.2333 31756TIP3 OH251841 4.766 8.837 0.851 0.3584 -0.4009 -0.2228 31756TIP3 H151842 4.721 8.899 0.908 0.4629 1.0889 -1.6918 31756TIP3 H251843 4.710 8.832 0.773 1.6796 -0.1119 -1.2152 31757TIP3 OH251844 6.722 2.620 3.617 -0.5108 -0.5620 -0.2393 31757TIP3 H151845 6.817 2.610 3.605 -0.4964 -0.0495 -0.5757 31757TIP3 H251846 6.693 2.666 3.539 -0.7793 0.7864 0.6198 31758TIP3 OH251847 0.820 6.129 13.119 0.6151 0.0097 -0.2942 31758TIP3 H151848 0.766 6.161 13.191 1.6648 1.3678 -0.0717 31758TIP3 H251849 0.758 6.086 13.059 -1.0505 3.0703 -0.9553 31759TIP3 OH251850 6.190 9.850 0.799 -0.3212 -0.6458 0.0731 31759TIP3 H151851 6.173 9.759 0.821 -0.9435 -0.2579 1.3199 31759TIP3 H251852 6.237 9.885 0.875 -1.2123 0.3734 0.1832 31760TIP3 OH251853 7.269 2.764 2.814 0.0227 0.1112 0.2153 31760TIP3 H151854 7.357 2.750 2.851 -0.9226 -1.6047 1.9932 31760TIP3 H251855 7.277 2.845 2.763 2.3983 0.5040 1.0779 31761TIP3 OH251856 2.937 10.113 3.318 -0.0223 -0.7098 -0.2078 31761TIP3 H151857 2.868 10.068 3.368 0.1767 0.2443 0.9816 31761TIP3 H251858 2.893 10.147 3.240 -0.7107 -0.8429 0.1171 31762TIP3 OH251859 7.858 0.193 12.202 0.1992 0.5869 0.2744 31762TIP3 H151860 7.950 0.217 12.201 0.7235 -1.1396 2.0177 31762TIP3 H251861 7.814 0.269 12.240 0.9957 1.1251 0.1463 31763TIP3 OH251862 3.869 9.465 0.750 0.3683 1.1109 -0.1425 31763TIP3 H151863 3.905 9.548 0.782 -1.0405 1.1729 1.3776 31763TIP3 H251864 3.934 9.400 0.777 0.5395 1.4919 0.3857 31764TIP3 OH251865 3.347 1.584 9.337 -1.1046 0.0772 0.4836 31764TIP3 H151866 3.327 1.582 9.244 -2.4356 -0.4741 0.7611 31764TIP3 H251867 3.335 1.675 9.363 -0.4356 0.2896 0.0719 31765TIP3 OH251868 10.477 10.567 10.393 -0.5282 0.4773 -0.6512 31765TIP3 H151869 10.474 10.599 10.483 -1.9144 -0.9145 -0.1527 31765TIP3 H251870 10.529 10.632 10.346 1.3623 0.5592 1.3988 31766TIP3 OH251871 2.138 4.911 13.368 -0.1429 0.1197 0.0155 31766TIP3 H151872 2.190 4.938 13.293 1.0020 -1.1364 0.3195 31766TIP3 H251873 2.048 4.935 13.345 0.3153 0.6673 -1.3068 31767TIP3 OH251874 3.388 2.476 9.053 -0.1021 -0.0714 -0.2701 31767TIP3 H151875 3.460 2.504 8.997 -1.1493 0.6298 -1.3125 31767TIP3 H251876 3.383 2.543 9.121 -0.2949 0.3437 -0.6861 31768TIP3 OH251877 3.788 2.066 4.330 0.0881 0.0270 0.1051 31768TIP3 H151878 3.806 2.005 4.401 -0.7760 -0.1023 0.2177 31768TIP3 H251879 3.747 2.142 4.372 0.4960 0.3875 -0.1292 31769TIP3 OH251880 2.718 5.964 13.477 0.4518 -0.3729 0.3243 31769TIP3 H151881 2.633 5.920 13.478 0.6539 -0.7711 0.3522 31769TIP3 H251882 2.697 6.057 13.477 -0.0472 -0.3776 -2.7301 31770TIP3 OH251883 7.262 3.720 9.623 -0.0560 0.0504 -0.1029 31770TIP3 H151884 7.239 3.652 9.686 0.9165 -0.9808 -0.8094 31770TIP3 H251885 7.179 3.746 9.584 -0.4425 -0.8218 0.1095 31771TIP3 OH251886 4.841 0.846 11.241 0.0408 0.0610 0.0403 31771TIP3 H151887 4.884 0.770 11.280 -0.8646 -0.4653 0.0384 31771TIP3 H251888 4.785 0.810 11.173 2.2475 1.0084 -2.4603 31772TIP3 OH251889 10.483 2.174 3.238 -0.3298 0.1369 -0.1719 31772TIP3 H151890 10.481 2.095 3.184 0.8650 -1.7155 2.2994 31772TIP3 H251891 10.574 2.204 3.235 -0.5441 0.8093 -0.2106 31773TIP3 OH251892 10.152 7.817 0.556 0.1404 0.3503 -0.3349 31773TIP3 H151893 10.228 7.830 0.612 -0.6214 1.6512 0.4640 31773TIP3 H251894 10.174 7.862 0.475 -0.2894 2.0022 0.4114 31774TIP3 OH251895 1.711 0.752 11.508 -0.4766 0.0321 -0.5515 31774TIP3 H151896 1.617 0.741 11.522 -0.6574 0.6786 -1.2338 31774TIP3 H251897 1.722 0.757 11.414 -0.0520 2.3276 -0.4247 31775TIP3 OH251898 2.202 2.457 2.696 -0.3040 0.3335 0.5588 31775TIP3 H151899 2.106 2.462 2.695 -0.3278 0.5069 -1.4848 31775TIP3 H251900 2.225 2.429 2.607 1.4732 -1.5050 1.5292 31776TIP3 OH251901 5.677 9.217 2.369 0.0359 0.4673 0.1083 31776TIP3 H151902 5.669 9.255 2.456 -0.7894 -0.6640 0.5454 31776TIP3 H251903 5.677 9.123 2.384 -1.2731 0.2330 -1.2045 31777TIP3 OH251904 3.686 0.786 3.236 -0.0504 0.0531 0.1289 31777TIP3 H151905 3.693 0.711 3.294 -0.0706 -0.0440 0.0066 31777TIP3 H251906 3.608 0.769 3.183 1.1491 -0.9190 -1.4135 31778TIP3 OH251907 5.304 6.812 0.448 -0.8014 -0.2329 0.1608 31778TIP3 H151908 5.222 6.834 0.490 -1.6310 -0.8372 -1.0686 31778TIP3 H251909 5.288 6.726 0.408 -0.6430 0.9503 -2.6855 31779TIP3 OH251910 10.157 5.868 1.215 0.3992 0.1630 0.0559 31779TIP3 H151911 10.215 5.795 1.193 0.4450 0.7163 -1.8477 31779TIP3 H251912 10.173 5.932 1.146 0.4760 2.0706 1.7743 31780TIP3 OH251913 8.170 6.171 0.848 -0.1786 0.0439 -0.5361 31780TIP3 H151914 8.143 6.257 0.814 -1.9180 0.8365 2.5157 31780TIP3 H251915 8.089 6.132 0.881 1.0395 -1.5322 0.7279 31781TIP3 OH251916 2.099 9.047 12.733 -0.0877 -0.5803 -0.2304 31781TIP3 H151917 2.157 8.978 12.762 0.8697 0.0589 -0.5798 31781TIP3 H251918 2.017 9.002 12.712 -0.4067 -1.2370 2.1427 31782TIP3 OH251919 8.199 6.424 2.513 0.9547 -0.1055 0.1545 31782TIP3 H151920 8.171 6.491 2.450 0.1642 0.1599 0.7749 31782TIP3 H251921 8.284 6.454 2.544 0.1489 1.2211 1.2338 31783TIP3 OH251922 4.499 2.193 9.075 -0.1339 0.7305 -0.2539 31783TIP3 H151923 4.435 2.157 9.015 -1.4166 1.5404 0.5590 31783TIP3 H251924 4.527 2.119 9.129 0.0526 0.2661 -0.9726 31784TIP3 OH251925 4.823 2.503 1.645 -0.2085 -0.5609 0.2477 31784TIP3 H151926 4.816 2.540 1.556 -1.4317 0.3717 0.7001 31784TIP3 H251927 4.836 2.410 1.631 -1.0218 -0.5204 -0.9242 31785TIP3 OH251928 3.439 9.286 12.637 0.0578 -0.2081 -0.2498 31785TIP3 H151929 3.371 9.245 12.691 1.0055 0.0386 1.1936 31785TIP3 H251930 3.478 9.352 12.694 2.2317 -1.0750 -0.6387 31786TIP3 OH251931 8.415 10.853 3.521 -0.0829 0.3469 -0.1423 31786TIP3 H151932 8.468 10.896 3.454 -1.5658 -0.1225 -1.6935 31786TIP3 H251933 8.340 10.911 3.534 -0.4987 -0.2286 0.0888 31787TIP3 OH251934 7.551 6.894 0.790 -0.2382 0.5274 0.2861 31787TIP3 H151935 7.637 6.887 0.831 -1.0946 -2.7632 1.8896 31787TIP3 H251936 7.561 6.853 0.704 -0.4452 -1.2915 1.0807 31788TIP3 OH251937 10.750 8.565 10.576 -0.0022 -0.5233 0.6118 31788TIP3 H151938 10.710 8.650 10.593 0.6717 -0.2741 0.9835 31788TIP3 H251939 10.681 8.502 10.595 -0.1763 -0.1051 1.4104 31789TIP3 OH251940 8.079 7.706 0.819 -0.2511 0.1783 0.5243 31789TIP3 H151941 8.167 7.723 0.785 0.3598 -0.8599 1.4932 31789TIP3 H251942 8.056 7.784 0.868 -0.2545 0.8149 -0.4670 31790TIP3 OH251943 8.740 6.783 0.798 0.2031 0.0192 0.0157 31790TIP3 H151944 8.835 6.774 0.790 0.1717 -0.4282 0.0882 31790TIP3 H251945 8.707 6.764 0.710 0.2702 1.6972 -0.3938 31791TIP3 OH251946 10.772 2.388 4.682 -0.2253 -0.2316 -0.3908 31791TIP3 H151947 10.704 2.452 4.701 -0.9791 -1.8576 3.2791 31791TIP3 H251948 10.842 2.407 4.745 0.9020 -1.1358 -1.3177 31792TIP3 OH251949 10.779 3.152 4.330 -0.1453 -0.7442 0.4386 31792TIP3 H151950 10.845 3.174 4.265 -0.3290 -2.0266 -0.2087 31792TIP3 H251951 10.762 3.235 4.376 -0.6197 0.4169 -1.6832 31793TIP3 OH251952 8.985 7.716 2.666 0.0949 -0.3076 0.2402 31793TIP3 H151953 9.071 7.674 2.675 -0.7079 -2.4860 -1.5457 31793TIP3 H251954 8.999 7.786 2.602 1.0023 0.9707 1.7554 31794TIP3 OH251955 5.108 6.581 9.490 0.0381 -0.0674 0.2835 31794TIP3 H151956 5.130 6.488 9.480 -1.7002 -0.3484 -1.3570 31794TIP3 H251957 5.070 6.587 9.578 0.9362 -0.7197 0.7341 31795TIP3 OH251958 5.321 8.579 4.884 0.3558 0.4742 0.3342 31795TIP3 H151959 5.242 8.547 4.839 -0.3985 2.0879 0.4706 31795TIP3 H251960 5.339 8.512 4.950 -1.0795 0.2243 0.5048 31796TIP3 OH251961 3.851 7.146 2.863 -0.3858 0.0557 -0.3536 31796TIP3 H151962 3.805 7.218 2.821 -1.1592 1.7710 3.0342 31796TIP3 H251963 3.907 7.189 2.928 2.9492 -2.2115 -1.4693 31797TIP3 OH251964 4.360 8.583 13.242 0.7835 0.8200 0.2259 31797TIP3 H151965 4.274 8.553 13.270 0.5968 1.0220 -0.1210 31797TIP3 H251966 4.386 8.522 13.173 2.0517 -0.8035 2.0442 31798TIP3 OH251967 5.054 4.349 3.611 -0.1519 0.3624 -0.2089 31798TIP3 H151968 5.022 4.361 3.701 -0.2161 -4.9478 0.7746 31798TIP3 H251969 4.975 4.331 3.560 0.1297 0.7956 -0.8115 31799TIP3 OH251970 4.942 10.881 1.263 0.2644 0.0205 0.3130 31799TIP3 H151971 4.948 10.828 1.184 -0.3540 1.8508 -1.0292 31799TIP3 H251972 4.942 10.818 1.335 -0.6437 -1.7918 -1.2041 31800TIP3 OH251973 3.233 10.000 2.641 0.2780 -0.1327 -0.1817 31800TIP3 H151974 3.232 9.991 2.546 -1.5801 -0.8910 -0.1242 31800TIP3 H251975 3.322 10.028 2.661 0.1663 2.1760 -2.3290 31801TIP3 OH251976 10.687 7.910 12.997 0.7637 -0.4244 0.1992 31801TIP3 H151977 10.669 7.982 13.057 0.4598 -0.4583 0.1470 31801TIP3 H251978 10.659 7.832 13.045 -1.1825 -0.3149 -0.6686 31802TIP3 OH251979 2.959 1.185 4.823 -0.1731 0.6769 0.0715 31802TIP3 H151980 2.994 1.126 4.756 1.4823 0.8261 0.7570 31802TIP3 H251981 2.917 1.255 4.774 0.7726 0.6529 -0.8113 31803TIP3 OH251982 4.372 5.477 3.063 0.3026 -0.1660 0.0319 31803TIP3 H151983 4.454 5.527 3.059 1.2108 -1.6046 -0.0879 31803TIP3 H251984 4.338 5.495 3.151 1.2686 -0.3168 0.4563 31804TIP3 OH251985 3.560 7.650 11.191 -0.0244 -0.0294 0.6330 31804TIP3 H151986 3.520 7.614 11.112 1.4974 -0.7637 0.1585 31804TIP3 H251987 3.505 7.725 11.213 -1.1651 -0.5047 -0.4405 31805TIP3 OH251988 0.746 9.535 0.137 -0.7430 -0.2138 -0.2033 31805TIP3 H151989 0.824 9.589 0.122 -0.6924 -0.3071 -0.2781 31805TIP3 H251990 0.690 9.589 0.192 0.1607 -0.8493 1.4214 31806TIP3 OH251991 8.183 8.263 2.428 -0.0426 0.9379 -0.0893 31806TIP3 H151992 8.279 8.265 2.422 0.0143 -0.5833 -0.1740 31806TIP3 H251993 8.165 8.244 2.521 -0.2341 0.6159 -0.1893 31807TIP3 OH251994 7.105 9.308 4.149 -0.0186 0.3448 0.3309 31807TIP3 H151995 7.128 9.296 4.241 -0.3220 0.0178 0.3685 31807TIP3 H251996 7.157 9.383 4.120 1.1123 -0.4041 0.3912 31808TIP3 OH251997 6.605 5.683 4.514 -0.3785 -0.3658 -0.2572 31808TIP3 H151998 6.529 5.637 4.479 0.1893 -1.5965 0.0846 31808TIP3 H251999 6.587 5.776 4.496 -2.8084 -0.4141 1.4584 31809TIP3 OH252000 4.152 6.743 11.713 -0.2307 0.3773 0.1402 31809TIP3 H152001 4.166 6.716 11.804 1.2719 0.2377 -0.1137 31809TIP3 H252002 4.077 6.690 11.684 2.2479 -3.3647 -0.1788 31810TIP3 OH252003 11.173 8.028 3.911 0.0320 -0.5326 -0.2262 31810TIP3 H152004 11.266 8.037 3.892 0.0101 0.9550 0.2154 31810TIP3 H252005 11.132 8.100 3.864 -0.6524 -0.0476 1.0690 31811TIP3 OH252006 3.035 5.223 3.639 -0.1683 -0.5457 0.1244 31811TIP3 H152007 3.059 5.246 3.550 -0.6192 0.3481 0.2237 31811TIP3 H252008 2.947 5.259 3.651 -0.4718 -1.4124 0.6534 31812TIP3 OH252009 4.848 9.103 4.036 -0.0500 0.0241 0.2156 31812TIP3 H152010 4.879 9.113 4.126 2.1185 -2.7054 -0.0847 31812TIP3 H252011 4.753 9.108 4.043 0.0969 0.8146 2.4885 31813TIP3 OH252012 6.690 1.389 13.221 -0.2157 -0.1182 0.4633 31813TIP3 H152013 6.624 1.397 13.153 -0.7412 -1.3299 0.7963 31813TIP3 H252014 6.751 1.323 13.189 -0.1634 -0.3035 0.9286 31814TIP3 OH252015 11.239 4.369 1.236 0.3173 0.0816 -0.0391 31814TIP3 H152016 11.307 4.428 1.269 -0.9279 0.8408 1.2946 31814TIP3 H252017 11.159 4.422 1.234 -0.5473 -1.1638 -0.1712 31815TIP3 OH252018 3.124 8.644 3.543 0.3909 -0.2426 -0.3206 31815TIP3 H152019 3.154 8.655 3.452 0.3161 1.4470 -0.1572 31815TIP3 H252020 3.201 8.664 3.596 0.3984 -1.1059 0.0074 31816TIP3 OH252021 5.568 4.391 1.346 0.0642 0.1343 -0.1925 31816TIP3 H152022 5.659 4.415 1.362 0.7106 -2.3481 0.1666 31816TIP3 H252023 5.518 4.443 1.409 1.1254 1.9046 -0.7298 31817TIP3 OH252024 4.115 5.975 10.569 -0.4661 -0.8283 0.6625 31817TIP3 H152025 4.211 5.980 10.563 -0.4241 -1.1885 0.9883 31817TIP3 H252026 4.090 6.051 10.621 -0.2140 -1.5528 1.8885 31818TIP3 OH252027 9.816 8.086 11.288 0.1146 0.1068 0.4541 31818TIP3 H152028 9.722 8.098 11.279 0.3013 0.1910 -2.1805 31818TIP3 H252029 9.855 8.160 11.241 1.4601 -0.6340 0.3357 31819TIP3 OH252030 11.279 2.701 2.299 -0.2009 0.2109 -0.0039 31819TIP3 H152031 11.264 2.742 2.384 -1.2257 0.6759 -0.3995 31819TIP3 H252032 11.363 2.737 2.270 0.4306 -0.3618 1.0347 31820TIP3 OH252033 4.031 2.661 4.175 0.2455 -0.4173 -0.0151 31820TIP3 H152034 4.066 2.748 4.157 0.6360 -0.3423 1.0145 31820TIP3 H252035 4.092 2.601 4.133 1.0053 -0.2428 0.7933 31821TIP3 OH252036 7.151 2.695 5.252 -0.1822 0.0176 0.5264 31821TIP3 H152037 7.224 2.634 5.244 -0.6084 -0.5259 0.6995 31821TIP3 H252038 7.192 2.781 5.263 0.4567 0.1139 -1.9780 31822TIP3 OH252039 3.679 8.528 2.628 0.0251 -0.5959 0.2585 31822TIP3 H152040 3.771 8.521 2.650 0.4814 1.2003 -0.8841 31822TIP3 H252041 3.653 8.439 2.605 1.2986 -1.2277 1.1343 31823TIP3 OH252042 8.615 0.580 3.031 -0.0798 -0.0707 0.3608 31823TIP3 H152043 8.633 0.673 3.019 -1.0400 -0.0471 -1.1022 31823TIP3 H252044 8.537 0.578 3.086 1.3571 -0.1051 2.5460 31824TIP3 OH252045 6.613 0.554 2.963 -0.1633 0.1031 -0.2430 31824TIP3 H152046 6.585 0.463 2.952 0.9809 -0.5094 1.5454 31824TIP3 H252047 6.692 0.562 2.909 -0.8083 0.3476 -1.1770 31825TIP3 OH252048 6.102 10.585 3.165 -0.0661 0.7370 0.2779 31825TIP3 H152049 6.153 10.657 3.201 0.7009 0.6343 -0.5636 31825TIP3 H252050 6.065 10.621 3.084 -0.7079 0.5713 0.4922 31826TIP3 OH252051 11.358 8.539 0.639 -0.1180 -0.0562 1.3064 31826TIP3 H152052 11.419 8.519 0.568 -1.4551 2.5258 -0.7419 31826TIP3 H252053 11.373 8.632 0.658 -2.0228 0.1221 2.1152 31827TIP3 OH252054 5.518 5.920 4.767 0.3192 -0.2114 -0.1953 31827TIP3 H152055 5.522 5.944 4.674 0.2331 0.3871 -0.0492 31827TIP3 H252056 5.437 5.870 4.775 0.7484 -1.0052 -0.6002 31828TIP3 OH252057 5.058 0.955 12.185 -0.1768 0.4007 0.0563 31828TIP3 H152058 5.152 0.939 12.181 -0.0428 1.1256 0.3200 31828TIP3 H252059 5.049 1.049 12.196 -0.9580 0.4933 -1.1705 31829TIP3 OH252060 0.667 7.536 12.282 -0.0439 -0.4861 -0.1460 31829TIP3 H152061 0.645 7.627 12.263 3.8980 0.3806 -1.5131 31829TIP3 H252062 0.654 7.527 12.377 -0.1525 1.6217 0.0770 31830TIP3 OH252063 5.793 4.632 10.376 -0.0174 -0.3878 -0.1239 31830TIP3 H152064 5.756 4.565 10.320 -2.0578 0.6810 -0.1317 31830TIP3 H252065 5.873 4.592 10.412 0.7051 -1.5215 -2.7867 31831TIP3 OH252066 1.546 4.796 0.288 -0.1354 0.0629 -0.0386 31831TIP3 H152067 1.570 4.717 0.338 -1.0356 -0.7923 -0.9148 31831TIP3 H252068 1.630 4.832 0.259 0.2599 -0.9752 -0.2199 31832TIP3 OH252069 8.486 6.720 0.890 0.6896 0.2498 0.0961 31832TIP3 H152070 8.564 6.767 0.861 0.6005 1.4084 1.6095 31832TIP3 H252071 8.518 6.659 0.957 0.6279 -1.0793 -1.0302 31833TIP3 OH252072 1.799 3.218 4.558 -0.2588 0.5807 -0.3899 31833TIP3 H152073 1.785 3.232 4.464 0.5945 0.1711 -0.5945 31833TIP3 H252074 1.736 3.276 4.601 0.3699 1.9319 -1.2146 31834TIP3 OH252075 8.078 5.034 2.048 -0.1052 -0.2090 -0.1267 31834TIP3 H152076 7.998 5.045 2.099 0.0597 0.2327 0.0445 31834TIP3 H252077 8.143 5.087 2.094 0.3032 -0.6143 -0.2291 31835TIP3 OH252078 3.859 11.158 3.053 -0.4035 0.1737 -0.4418 31835TIP3 H152079 3.880 11.133 3.143 0.4045 0.1953 -0.6196 31835TIP3 H252080 3.848 11.253 3.057 3.7242 0.8392 -1.0765 31836TIP3 OH252081 6.433 3.978 2.551 -1.0776 -0.0557 -0.4242 31836TIP3 H152082 6.459 3.916 2.618 -0.0042 1.4958 0.6528 31836TIP3 H252083 6.461 3.938 2.469 1.8396 0.0410 0.4353 31837TIP3 OH252084 9.262 6.558 1.350 0.0022 0.2547 -0.2760 31837TIP3 H152085 9.259 6.541 1.256 0.4611 0.2287 -0.2905 31837TIP3 H252086 9.271 6.471 1.389 -0.0465 0.2764 -0.2174 31838TIP3 OH252087 2.437 4.977 9.274 -0.0733 -0.8197 0.2349 31838TIP3 H152088 2.395 5.012 9.353 -0.4359 1.8984 -1.0671 31838TIP3 H252089 2.530 4.995 9.287 -0.2403 0.5567 -0.3557 31839TIP3 OH252090 5.475 9.435 3.347 0.4997 -0.0949 -0.8667 31839TIP3 H152091 5.399 9.396 3.303 -1.1166 -0.3080 1.8696 31839TIP3 H252092 5.471 9.528 3.322 -2.1607 0.4072 0.9822 31840TIP3 OH252093 8.668 7.200 0.940 0.2110 0.4661 0.3115 31840TIP3 H152094 8.605 7.175 1.008 0.1002 -0.3610 -0.0801 31840TIP3 H252095 8.681 7.120 0.889 0.6874 0.9389 -0.3260 31841TIP3 OH252096 11.016 7.351 1.879 0.0186 -0.3077 -0.0481 31841TIP3 H152097 11.010 7.281 1.814 0.9831 0.8592 -1.4611 31841TIP3 H252098 10.931 7.350 1.923 -0.7397 -1.0222 -1.4552 31842TIP3 OH252099 3.847 11.104 13.640 0.0238 0.0197 -0.3775 31842TIP3 H152100 3.837 11.186 13.593 1.5690 -0.1135 -1.0102 31842TIP3 H252101 3.825 11.036 13.577 2.9032 -0.2008 -1.3070 31843TIP3 OH252102 9.258 2.044 13.243 0.3660 -0.9777 0.1685 31843TIP3 H152103 9.211 2.007 13.317 -0.0281 -1.0030 -0.0926 31843TIP3 H252104 9.317 2.108 13.282 -2.5267 1.8972 0.2395 31844TIP3 OH252105 4.265 8.684 2.438 0.2401 0.0458 0.1805 31844TIP3 H152106 4.241 8.772 2.466 -0.7055 -0.7178 1.9464 31844TIP3 H252107 4.186 8.651 2.395 1.0466 0.5101 -1.7475 31845TIP3 OH252108 0.046 9.570 12.078 -0.1278 0.1818 -0.1348 31845TIP3 H152109 0.007 9.583 12.164 0.9152 -0.9669 0.5348 31845TIP3 H252110 -0.025 9.589 12.016 -1.0075 0.5845 0.9793 31846TIP3 OH252111 0.359 9.687 13.332 0.6375 0.3581 0.4523 31846TIP3 H152112 0.423 9.694 13.403 1.3568 1.2485 -0.2416 31846TIP3 H252113 0.409 9.653 13.258 -0.0422 -0.3276 0.2986 31847TIP3 OH252114 6.256 5.756 2.689 0.6826 -0.4169 0.0951 31847TIP3 H152115 6.316 5.808 2.637 1.5685 -1.4815 0.0050 31847TIP3 H252116 6.312 5.709 2.751 -0.1248 -0.8981 0.4894 31848TIP3 OH252117 1.828 0.654 2.194 -0.3324 0.0341 0.4632 31848TIP3 H152118 1.783 0.736 2.213 0.2683 0.6265 -0.5923 31848TIP3 H252119 1.920 0.671 2.217 -0.2343 -0.4001 0.4101 31849TIP3 OH252120 4.350 1.176 2.524 0.4384 0.0129 -0.3837 31849TIP3 H152121 4.309 1.136 2.600 0.6284 2.1000 0.8982 31849TIP3 H252122 4.372 1.102 2.467 0.1978 -1.6095 1.5128 31850TIP3 OH252123 5.306 9.477 2.866 -0.1041 -0.3029 -0.7774 31850TIP3 H152124 5.234 9.422 2.835 0.5766 -0.9838 -1.2124 31850TIP3 H252125 5.365 9.416 2.910 0.4770 0.1432 -0.9281 31851TIP3 OH252126 1.265 9.363 12.572 0.4148 0.2813 -0.1432 31851TIP3 H152127 1.347 9.390 12.613 0.5126 -0.4854 0.1677 31851TIP3 H252128 1.265 9.408 12.487 1.3078 0.0154 -0.2906 31852TIP3 OH252129 6.795 7.242 4.644 0.1165 0.2645 0.3266 31852TIP3 H152130 6.781 7.171 4.707 0.3392 0.6096 0.7708 31852TIP3 H252131 6.806 7.197 4.560 -1.1337 -0.1548 0.3615 31853TIP3 OH252132 10.811 2.795 11.860 0.0111 0.1978 0.1283 31853TIP3 H152133 10.738 2.801 11.798 -0.3438 2.1157 0.6440 31853TIP3 H252134 10.781 2.845 11.936 1.4515 0.1082 0.7846 31854TIP3 OH252135 7.679 9.052 13.368 0.0651 0.1445 0.1809 31854TIP3 H152136 7.729 9.127 13.336 -0.3803 0.5782 0.4967 31854TIP3 H252137 7.654 9.075 13.457 -0.8319 0.0084 -0.0207 31855TIP3 OH252138 9.110 7.793 12.260 0.0429 -0.0191 0.4596 31855TIP3 H152139 9.102 7.703 12.290 -0.8251 -0.0548 0.1545 31855TIP3 H252140 9.170 7.834 12.322 1.0130 -0.9837 0.1843 31856TIP3 OH252141 4.067 1.159 3.275 -0.0190 -0.0923 0.3944 31856TIP3 H152142 4.097 1.100 3.206 -3.9937 -0.4715 -1.2905 31856TIP3 H252143 4.046 1.102 3.349 -2.6502 -0.8580 -0.7976 31857TIP3 OH252144 5.130 8.164 1.962 0.5813 -0.6130 -0.3873 31857TIP3 H152145 5.204 8.140 2.018 0.7969 0.5815 -0.1361 31857TIP3 H252146 5.151 8.252 1.931 0.0799 -0.9267 -1.7149 31858TIP3 OH252147 7.865 6.322 13.435 -0.0403 0.0173 0.3458 31858TIP3 H152148 7.798 6.276 13.385 -0.9157 1.0738 0.5129 31858TIP3 H252149 7.854 6.291 13.525 -1.6653 1.6485 0.7563 31859TIP3 OH252150 7.184 6.001 5.159 -0.1104 0.3622 0.5509 31859TIP3 H152151 7.136 6.040 5.086 -0.8886 2.4065 2.0576 31859TIP3 H252152 7.238 6.072 5.193 1.6278 -1.0478 0.8743 31860TIP3 OH252153 2.349 0.868 13.552 -0.0724 -0.5546 0.7732 31860TIP3 H152154 2.373 0.810 13.480 0.1797 -0.2568 0.6159 31860TIP3 H252155 2.265 0.905 13.526 -0.1307 -0.6821 0.7762 31861TIP3 OH252156 2.853 4.713 5.403 0.1545 -0.5635 0.4161 31861TIP3 H152157 2.829 4.640 5.346 0.1923 -0.5881 0.4326 31861TIP3 H252158 2.820 4.791 5.358 0.4979 -0.5489 0.1906 31862TIP3 OH252159 3.915 0.912 3.123 0.2490 -0.4514 -0.2295 31862TIP3 H152160 3.946 0.921 3.214 0.5724 -1.0449 -0.2755 31862TIP3 H252161 3.834 0.861 3.131 -0.6664 0.9503 -0.1258 31863TIP3 OH252162 5.270 7.757 0.950 0.2622 0.2891 0.2482 31863TIP3 H152163 5.297 7.787 1.036 0.9178 0.3082 0.0392 31863TIP3 H252164 5.288 7.832 0.892 -0.3684 0.3515 0.1285 31864TIP3 OH252165 7.715 4.848 0.779 0.1249 0.0654 0.3121 31864TIP3 H152166 7.677 4.762 0.798 1.8984 -0.5175 1.5555 31864TIP3 H252167 7.664 4.882 0.706 -0.7272 -1.9907 -0.1129 31865TIP3 OH252168 5.945 8.357 4.580 -0.2652 -0.2047 0.3429 31865TIP3 H152169 5.906 8.272 4.560 -0.2376 -0.1323 -0.0342 31865TIP3 H252170 5.872 8.418 4.579 -0.2710 -0.2114 0.5126 31866TIP3 OH252171 0.777 6.405 4.684 -0.4145 -0.4511 -0.0674 31866TIP3 H152172 0.744 6.493 4.699 0.8390 -0.1251 1.0499 31866TIP3 H252173 0.796 6.372 4.772 1.3523 -0.9333 -0.5964 31867TIP3 OH252174 11.501 5.548 2.439 0.1571 -0.4909 0.0229 31867TIP3 H152175 11.453 5.631 2.434 -0.7791 -0.8911 1.5271 31867TIP3 H252176 11.586 5.572 2.474 0.9395 0.1595 -2.1720 31868TIP3 OH252177 1.582 2.271 3.866 0.0883 -0.1942 0.0862 31868TIP3 H152178 1.564 2.185 3.828 -1.7090 0.7749 -1.4246 31868TIP3 H252179 1.536 2.270 3.950 -0.4602 -0.4757 -0.2130 31869TIP3 OH252180 4.433 2.691 1.728 -0.7049 0.1180 0.3546 31869TIP3 H152181 4.412 2.651 1.643 -2.0467 2.6360 -0.6372 31869TIP3 H252182 4.507 2.749 1.709 -0.4418 0.0360 1.1204 31870TIP3 OH252183 8.009 9.576 12.847 -0.0149 0.2811 0.6879 31870TIP3 H152184 8.023 9.559 12.754 1.5085 -1.1438 1.1380 31870TIP3 H252185 8.040 9.497 12.891 -0.5417 0.9990 2.4255 31871TIP3 OH252186 6.415 11.146 4.608 -0.2861 -0.7468 0.1981 31871TIP3 H152187 6.425 11.224 4.662 -1.1689 0.8552 -1.8053 31871TIP3 H252188 6.504 11.109 4.603 0.6475 1.4625 -0.6611 31872TIP3 OH252189 5.802 10.941 0.191 0.0787 -0.0591 -0.1893 31872TIP3 H152190 5.764 10.945 0.104 0.8614 -0.1221 -0.5396 31872TIP3 H252191 5.730 10.966 0.250 -0.3393 0.3824 -0.8772 31873TIP3 OH252192 8.646 5.093 10.924 0.2355 0.0034 -0.0546 31873TIP3 H152193 8.562 5.062 10.889 0.8155 -1.4680 -0.2442 31873TIP3 H252194 8.630 5.183 10.950 -1.3962 -0.2438 -0.1146 31874TIP3 OH252195 7.186 10.755 0.435 -0.0819 0.2895 -0.5003 31874TIP3 H152196 7.225 10.698 0.369 0.1802 -0.5989 0.4175 31874TIP3 H252197 7.164 10.835 0.386 -0.3976 -0.5479 -1.7801 31875TIP3 OH252198 7.928 6.565 0.082 -0.7032 -0.8951 -0.3635 31875TIP3 H152199 7.931 6.493 0.145 1.4098 -0.1754 0.4535 31875TIP3 H252200 7.891 6.639 0.131 1.6038 -0.1291 0.3783 31876TIP3 OH252201 5.273 3.307 2.663 -0.4168 -0.0957 -0.2009 31876TIP3 H152202 5.194 3.257 2.686 -0.4900 0.7085 1.4559 31876TIP3 H252203 5.332 3.294 2.737 -0.0523 1.4504 -0.1751 31877TIP3 OH252204 10.941 3.893 9.540 -0.0047 0.0851 0.1082 31877TIP3 H152205 11.034 3.883 9.525 0.0512 -2.6061 1.6311 31877TIP3 H252206 10.901 3.815 9.502 -1.6185 0.9982 -0.1947 31878TIP3 OH252207 9.266 4.886 3.074 -0.2259 -0.5557 0.3179 31878TIP3 H152208 9.361 4.880 3.084 0.0802 -0.7662 -2.1407 31878TIP3 H252209 9.253 4.960 3.015 -1.5659 -0.6994 0.4152 31879TIP3 OH252210 7.526 3.404 13.352 0.0441 -0.2665 -0.2957 31879TIP3 H152211 7.453 3.342 13.351 1.5992 -2.2098 -0.8246 31879TIP3 H252212 7.579 3.377 13.427 1.2457 -0.2340 -1.0996 31880TIP3 OH252213 4.524 1.287 3.030 0.5122 0.0101 0.1218 31880TIP3 H152214 4.502 1.237 2.952 -0.7181 0.8670 -0.1177 31880TIP3 H252215 4.581 1.358 2.998 -1.5115 1.4963 -0.3941 31881TIP3 OH252216 10.627 9.332 9.854 -0.4431 -0.4433 -0.2651 31881TIP3 H152217 10.573 9.397 9.898 1.1843 1.9638 -1.5637 31881TIP3 H252218 10.689 9.302 9.921 -1.0702 -0.4911 0.2941 31882TIP3 OH252219 7.429 6.535 10.677 0.2505 0.3600 0.2536 31882TIP3 H152220 7.457 6.496 10.594 -2.9905 0.0992 -0.8450 31882TIP3 H252221 7.424 6.629 10.658 -1.8593 0.1691 -0.3899 31883TIP3 OH252222 7.128 6.146 2.438 -0.2025 -1.0184 -0.3096 31883TIP3 H152223 7.140 6.209 2.509 -1.7024 -1.1005 0.0453 31883TIP3 H252224 7.186 6.177 2.368 -0.3921 0.3561 0.1194 31884TIP3 OH252225 9.761 6.929 10.029 -0.0996 0.5067 -0.8616 31884TIP3 H152226 9.741 6.838 10.009 1.4144 0.0233 -0.2902 31884TIP3 H252227 9.853 6.940 10.005 0.7351 0.9135 2.1229 31885TIP3 OH252228 7.306 8.525 10.934 -0.3095 -0.3351 0.0330 31885TIP3 H152229 7.252 8.595 10.895 1.8516 2.0342 0.9941 31885TIP3 H252230 7.347 8.482 10.860 -1.4541 -0.4273 -0.5691 31886TIP3 OH252231 8.416 1.789 2.994 -0.2210 0.0331 -0.0122 31886TIP3 H152232 8.462 1.871 3.011 0.4051 -0.4112 0.4875 31886TIP3 H252233 8.486 1.724 2.984 -0.7180 -0.5145 -0.0036 31887TIP3 OH252234 2.909 10.031 11.377 -0.1684 0.5991 -0.2483 31887TIP3 H152235 2.883 9.997 11.463 -1.7574 1.6566 -0.2597 31887TIP3 H252236 2.976 10.096 11.397 0.2737 0.0462 0.0884 31888TIP3 OH252237 4.522 1.501 1.171 -0.1772 -0.0069 0.0147 31888TIP3 H152238 4.540 1.474 1.080 1.2151 1.4516 -0.1941 31888TIP3 H252239 4.428 1.488 1.182 -0.1425 -1.5639 -1.1593 31889TIP3 OH252240 7.785 3.164 4.231 -0.2280 0.0048 0.1205 31889TIP3 H152241 7.797 3.128 4.318 1.1978 1.9227 0.8060 31889TIP3 H252242 7.820 3.253 4.237 -0.6689 0.4149 -2.2449 31890TIP3 OH252243 9.384 7.637 0.187 -0.1025 -0.0659 0.4875 31890TIP3 H152244 9.356 7.726 0.211 -0.4170 -0.4208 1.4903 31890TIP3 H252245 9.332 7.615 0.110 -1.7389 -0.2467 1.5961 31891TIP3 OH252246 5.772 9.341 2.928 0.2456 -0.1920 -0.9510 31891TIP3 H152247 5.676 9.335 2.923 0.2034 1.1766 -2.7465 31891TIP3 H252248 5.799 9.260 2.971 -1.6839 -0.8602 -0.9014 31892TIP3 OH252249 7.007 5.394 10.506 0.1149 -0.4857 0.0809 31892TIP3 H152250 6.980 5.481 10.477 1.6578 0.8934 2.4689 31892TIP3 H252251 7.095 5.384 10.471 -0.3213 -1.4411 -0.7914 31893TIP3 OH252252 5.726 9.951 0.788 0.3234 0.6214 0.6042 31893TIP3 H152253 5.726 9.870 0.840 1.8943 0.8346 0.9893 31893TIP3 H252254 5.816 9.983 0.794 -0.0311 1.8713 -0.3844 31894TIP3 OH252255 2.071 5.785 3.373 0.0090 0.5269 0.0253 31894TIP3 H152256 1.984 5.762 3.403 0.7919 1.4618 3.4155 31894TIP3 H252257 2.083 5.736 3.291 -3.3598 -0.1534 -0.1736 31895TIP3 OH252258 9.823 7.658 11.063 -0.3911 0.3163 -0.3936 31895TIP3 H152259 9.785 7.658 10.975 -1.9823 1.2372 0.2538 31895TIP3 H252260 9.752 7.631 11.120 -0.2100 2.3625 0.9026 31896TIP3 OH252261 7.672 10.994 9.529 0.0231 -0.3079 -0.6844 31896TIP3 H152262 7.623 10.939 9.590 -0.7275 -0.4086 -1.3580 31896TIP3 H252263 7.686 10.938 9.453 -0.6816 0.3958 -1.3477 31897TIP3 OH252264 3.510 7.754 12.071 -0.0802 0.1576 0.0546 31897TIP3 H152265 3.509 7.848 12.054 1.8705 -0.0209 -1.4275 31897TIP3 H252266 3.483 7.713 11.989 2.1164 -0.5832 -0.3801 31898TIP3 OH252267 3.565 8.697 1.291 0.4713 0.0215 0.6896 31898TIP3 H152268 3.657 8.677 1.309 0.3988 0.2314 1.3061 31898TIP3 H252269 3.534 8.740 1.370 -0.6352 -1.5882 1.1967 31899TIP3 OH252270 9.127 2.981 12.127 -0.1365 0.2934 0.2457 31899TIP3 H152271 9.121 3.054 12.189 -2.0548 0.3086 0.0925 31899TIP3 H252272 9.211 2.939 12.147 0.4214 1.7845 1.1720 31900TIP3 OH252273 6.185 5.653 1.281 -0.3762 0.1302 0.4775 31900TIP3 H152274 6.228 5.706 1.348 -0.4251 0.5291 0.1967 31900TIP3 H252275 6.164 5.571 1.325 -0.7430 0.5283 1.0539 31901TIP3 OH252276 8.465 4.986 1.252 0.1251 -0.2193 -0.0824 31901TIP3 H152277 8.473 5.081 1.245 -0.3700 -0.2023 -0.5164 31901TIP3 H252278 8.477 4.967 1.345 -0.7236 0.3677 0.1575 31902TIP3 OH252279 4.834 2.047 4.106 0.2073 -0.1867 0.4418 31902TIP3 H152280 4.840 2.035 4.011 -0.9243 1.8432 0.0584 31902TIP3 H252281 4.924 2.035 4.138 0.8692 0.4982 -1.0811 31903TIP3 OH252282 6.178 10.223 0.320 -0.0933 -0.3808 0.0872 31903TIP3 H152283 6.257 10.168 0.321 0.4127 0.3275 0.1586 31903TIP3 H252284 6.210 10.310 0.345 -1.0156 -0.2283 0.7886 31904TIP3 OH252285 5.627 8.414 9.892 -0.3278 0.2144 0.4666 31904TIP3 H152286 5.594 8.488 9.839 0.1557 0.3173 0.3086 31904TIP3 H252287 5.717 8.403 9.864 -1.0346 -1.9386 -1.1749 31905TIP3 OH252288 8.406 7.893 4.259 -0.1818 -0.4018 0.0924 31905TIP3 H152289 8.439 7.947 4.331 -0.9116 2.7703 -1.7584 31905TIP3 H252290 8.314 7.877 4.281 -0.2847 0.1684 0.0802 31906TIP3 OH252291 0.930 6.506 13.167 0.3686 0.0599 -0.1458 31906TIP3 H152292 0.941 6.599 13.191 -2.0427 0.7832 -1.4421 31906TIP3 H252293 0.990 6.493 13.094 0.3798 0.7566 -0.2734 31907TIP3 OH252294 9.455 8.886 2.130 0.1545 -0.6333 0.1596 31907TIP3 H152295 9.482 8.929 2.211 -0.0919 0.5015 -0.3440 31907TIP3 H252296 9.417 8.956 2.077 1.6584 -1.0436 -1.5677 31908TIP3 OH252297 0.860 7.332 12.443 -0.3990 0.2338 0.3662 31908TIP3 H152298 0.835 7.311 12.353 -1.4575 -1.4284 0.9930 31908TIP3 H252299 0.953 7.355 12.437 -0.5965 0.7896 -1.2214 31909TIP3 OH252300 10.469 5.779 12.980 -0.8294 0.0677 -0.3794 31909TIP3 H152301 10.551 5.752 13.021 0.6204 1.0969 -2.4389 31909TIP3 H252302 10.419 5.820 13.050 -0.6161 -2.5716 1.4589 31910TIP3 OH252303 8.489 0.200 5.278 -0.1756 0.3859 0.3606 31910TIP3 H152304 8.457 0.110 5.271 -1.4827 0.9256 -1.6314 31910TIP3 H252305 8.432 0.241 5.343 -1.2601 0.4051 -0.5732 31911TIP3 OH252306 5.286 5.708 3.872 0.2616 0.8550 0.3398 31911TIP3 H152307 5.213 5.647 3.865 -0.7024 2.0776 -0.8526 31911TIP3 H252308 5.355 5.658 3.916 -0.8484 -0.7287 0.3679 31912TIP3 OH252309 0.808 8.059 0.342 0.3253 0.1499 0.3733 31912TIP3 H152310 0.818 8.001 0.266 0.6247 -1.7720 1.7834 31912TIP3 H252311 0.893 8.056 0.385 0.6814 2.5473 -0.0436 31913TIP3 OH252312 8.525 11.420 0.834 0.1667 0.7382 0.7783 31913TIP3 H152313 8.559 11.463 0.912 2.9457 0.4928 -0.1865 31913TIP3 H252314 8.598 11.421 0.772 -1.8437 0.7294 -1.7639 31914TIP3 OH252315 3.639 11.202 12.456 -0.1829 -0.2713 -0.6617 31914TIP3 H152316 3.706 11.152 12.411 -0.0532 -0.3302 -0.4055 31914TIP3 H252317 3.680 11.227 12.539 -0.3432 0.0175 -0.6686 31915TIP3 OH252318 7.828 7.063 3.194 0.1618 0.6265 -0.3867 31915TIP3 H152319 7.763 6.999 3.165 -0.4963 1.6722 -1.3016 31915TIP3 H252320 7.821 7.062 3.290 1.6483 -2.1434 -0.2005 31916TIP3 OH252321 6.237 2.785 1.367 -0.2424 0.2095 -0.4682 31916TIP3 H152322 6.167 2.773 1.431 0.1329 -0.8090 -0.2221 31916TIP3 H252323 6.212 2.727 1.294 -0.2070 0.6733 -0.8574 31917TIP3 OH252324 9.606 6.228 2.602 -0.3390 -0.2561 -0.2121 31917TIP3 H152325 9.628 6.137 2.624 -0.0737 -0.0376 0.4413 31917TIP3 H252326 9.560 6.261 2.679 -0.4297 0.1688 -0.4478 31918TIP3 OH252327 4.775 8.742 10.284 0.3015 -0.2008 -0.0365 31918TIP3 H152328 4.688 8.716 10.317 0.0437 0.4792 -0.1664 31918TIP3 H252329 4.810 8.800 10.352 1.0184 -1.1234 0.4135 31919TIP3 OH252330 7.350 0.411 11.487 0.4925 -0.2759 -0.1373 31919TIP3 H152331 7.416 0.389 11.422 -0.4233 -2.6525 -0.3448 31919TIP3 H252332 7.399 0.419 11.569 1.6364 2.6299 -0.9610 31920TIP3 OH252333 3.466 7.944 4.628 0.0082 0.3170 -0.0203 31920TIP3 H152334 3.530 7.994 4.680 1.3677 -2.5509 1.2757 31920TIP3 H252335 3.513 7.864 4.603 -3.0309 -1.9308 0.9373 31921TIP3 OH252336 1.087 5.085 12.774 0.6426 -0.3050 0.0681 31921TIP3 H152337 1.062 5.164 12.823 1.2189 0.5582 -0.9769 31921TIP3 H252338 1.008 5.063 12.724 -0.3212 -1.8461 2.1419 31922TIP3 OH252339 5.457 10.047 0.866 -0.3927 -0.2810 -0.3253 31922TIP3 H152340 5.549 10.058 0.844 -0.5346 0.7432 -0.4787 31922TIP3 H252341 5.423 10.137 0.871 -0.7572 -0.4836 2.3505 31923TIP3 OH252342 9.167 8.996 10.318 0.1852 0.8815 -0.4212 31923TIP3 H152343 9.174 8.957 10.405 0.4655 -0.0114 -0.8231 31923TIP3 H252344 9.254 8.984 10.279 -0.5207 -0.8215 -1.6370 31924TIP3 OH252345 5.469 1.487 5.024 0.7419 -0.5665 0.2581 31924TIP3 H152346 5.489 1.528 4.940 1.2775 0.1982 0.7469 31924TIP3 H252347 5.530 1.527 5.086 -0.8029 0.1763 1.3540 31925TIP3 OH252348 1.295 8.088 0.787 0.2361 0.1287 -0.1046 31925TIP3 H152349 1.376 8.128 0.755 0.4639 1.0607 1.5455 31925TIP3 H252350 1.244 8.073 0.708 1.3783 0.9563 -1.0473 31926TIP3 OH252351 7.433 7.463 12.835 -0.2752 0.2342 0.0554 31926TIP3 H152352 7.382 7.393 12.874 -1.8157 1.6813 0.7985 31926TIP3 H252353 7.466 7.513 12.909 -0.3024 1.0225 -0.4431 31927TIP3 OH252354 8.596 7.489 2.069 -0.4424 0.1750 0.1206 31927TIP3 H152355 8.589 7.475 2.164 -0.5950 -0.5676 0.0110 31927TIP3 H252356 8.682 7.453 2.047 0.2242 1.6779 0.1921 31928TIP3 OH252357 3.518 10.776 12.469 0.4439 -0.4793 0.1550 31928TIP3 H152358 3.445 10.715 12.463 -0.0832 -0.0516 1.7485 31928TIP3 H252359 3.499 10.829 12.546 0.8677 1.7401 -1.1734 31929TIP3 OH252360 0.956 1.908 10.284 0.2599 0.8820 0.1376 31929TIP3 H152361 0.904 1.986 10.303 1.1044 1.1522 1.4805 31929TIP3 H252362 1.041 1.942 10.254 -0.0089 0.4537 -1.1650 31930TIP3 OH252363 7.524 9.157 4.058 -0.2499 -0.7118 0.5961 31930TIP3 H152364 7.508 9.163 4.152 -1.2556 -1.6167 0.5060 31930TIP3 H252365 7.446 9.115 4.023 0.4195 -1.0513 -0.5531 31931TIP3 OH252366 5.908 0.245 12.534 0.3692 0.1538 0.0900 31931TIP3 H152367 5.879 0.191 12.460 -1.8355 0.1386 0.8871 31931TIP3 H252368 5.827 0.286 12.567 1.4551 1.0530 1.7859 31932TIP3 OH252369 8.019 10.461 3.683 0.3110 0.4844 -0.2123 31932TIP3 H152370 8.028 10.500 3.596 -0.2243 -0.2677 -0.6191 31932TIP3 H252371 7.926 10.439 3.690 0.6565 -1.0645 -0.1670 31933TIP3 OH252372 8.657 0.355 13.384 -0.3363 0.1059 -0.1005 31933TIP3 H152373 8.742 0.393 13.363 -0.2380 0.0070 0.1214 31933TIP3 H252374 8.675 0.290 13.451 -0.8079 1.3605 1.2982 31934TIP3 OH252375 7.956 10.850 2.570 -0.2540 -0.0373 -0.2597 31934TIP3 H152376 7.948 10.819 2.480 -1.7063 1.8508 -0.8639 31934TIP3 H252377 7.971 10.944 2.561 0.6070 0.0327 1.4816 31935TIP3 OH252378 10.210 1.148 0.462 0.6828 -0.2134 -0.5280 31935TIP3 H152379 10.225 1.157 0.368 -0.4346 -1.1118 -0.8190 31935TIP3 H252380 10.185 1.236 0.491 0.0259 -0.1431 -1.2766 31936TIP3 OH252381 6.262 9.165 10.643 -0.4963 0.0700 -0.2085 31936TIP3 H152382 6.312 9.089 10.672 0.6486 1.0823 0.5134 31936TIP3 H252383 6.324 9.218 10.594 -1.1941 0.7236 -0.4040 31937TIP3 OH252384 0.614 9.583 11.811 0.2438 0.0687 0.5505 31937TIP3 H152385 0.529 9.611 11.778 0.6438 0.2816 -0.3120 31937TIP3 H252386 0.677 9.643 11.771 0.8300 -0.2187 1.0121 31938TIP3 OH252387 3.698 0.059 0.296 -0.4346 0.1104 0.7786 31938TIP3 H152388 3.753 0.136 0.311 0.0706 -0.1606 0.3671 31938TIP3 H252389 3.630 0.088 0.237 0.4019 -0.0200 -0.2826 31939TIP3 OH252390 9.726 3.558 4.849 -0.2645 0.4422 0.1131 31939TIP3 H152391 9.730 3.488 4.914 1.0114 0.1165 -0.2908 31939TIP3 H252392 9.739 3.514 4.765 0.0999 1.1147 -0.1910 31940TIP3 OH252393 6.155 9.674 2.094 -0.3788 -0.4214 0.5697 31940TIP3 H152394 6.182 9.617 2.165 0.1654 -0.4805 0.3192 31940TIP3 H252395 6.195 9.637 2.016 0.0020 0.3095 0.4048 31941TIP3 OH252396 5.562 7.720 2.196 0.2600 0.8101 0.0935 31941TIP3 H152397 5.550 7.702 2.289 0.9972 0.2139 0.0784 31941TIP3 H252398 5.473 7.723 2.161 0.0176 -0.2395 0.5841 31942TIP3 OH252399 9.989 9.185 12.412 -0.0911 0.4313 -0.7096 31942TIP3 H152400 9.904 9.223 12.433 0.7410 1.2868 1.3776 31942TIP3 H252401 10.044 9.260 12.389 0.7858 0.2073 0.5813 31943TIP3 OH252402 10.173 6.958 1.694 0.3773 0.3123 0.5318 31943TIP3 H152403 10.197 6.868 1.671 -1.7089 -0.2760 0.4187 31943TIP3 H252404 10.140 6.951 1.784 -1.5436 0.5617 -0.1063 31944TIP3 OH252405 11.540 2.316 4.037 0.0034 -0.1466 0.2793 31944TIP3 H152406 11.478 2.268 3.982 0.6127 0.6461 -1.1689 31944TIP3 H252407 11.518 2.290 4.126 -1.1300 -1.3712 -0.3138 31945TIP3 OH252408 6.193 10.018 3.802 0.2946 0.1637 0.2828 31945TIP3 H152409 6.242 10.003 3.721 -0.4107 -2.5767 0.2360 31945TIP3 H252410 6.101 10.006 3.777 -0.2509 2.5032 0.9090 31946TIP3 OH252411 5.880 8.512 10.149 -0.1300 0.1580 0.4215 31946TIP3 H152412 5.963 8.483 10.188 0.1655 0.2755 -0.1083 31946TIP3 H252413 5.813 8.479 10.209 0.1995 -1.4419 -0.0339 31947TIP3 OH252414 5.462 1.186 3.503 0.0364 0.0140 -0.1841 31947TIP3 H152415 5.430 1.261 3.554 -0.4631 0.9732 -1.8367 31947TIP3 H252416 5.410 1.188 3.423 0.0841 -2.0619 -0.3245 31948TIP3 OH252417 5.207 10.637 4.511 0.6693 0.3686 -0.1476 31948TIP3 H152418 5.117 10.624 4.484 -0.2786 2.5247 1.6791 31948TIP3 H252419 5.259 10.613 4.434 -1.2349 -3.0705 -0.5686 31949TIP3 OH252420 9.131 4.655 5.636 0.1771 0.2918 -0.1482 31949TIP3 H152421 9.126 4.735 5.584 2.5694 2.2570 2.3257 31949TIP3 H252422 9.056 4.659 5.695 -0.0800 0.3436 -0.4778 31950TIP3 OH252423 9.826 6.656 3.989 -0.1432 0.6768 0.2824 31950TIP3 H152424 9.798 6.596 3.920 0.1672 0.6622 0.1649 31950TIP3 H252425 9.772 6.734 3.977 -1.9346 -0.2882 1.6512 31951TIP3 OH252426 9.082 4.466 1.584 0.2932 -0.0835 0.0586 31951TIP3 H152427 9.131 4.468 1.666 -1.3644 -2.0728 1.2185 31951TIP3 H252428 9.143 4.431 1.520 1.2643 0.3790 0.7008 31952TIP3 OH252429 11.402 0.338 3.643 0.0826 0.2215 -0.9123 31952TIP3 H152430 11.481 0.306 3.686 0.3551 -0.5747 -1.9925 31952TIP3 H252431 11.353 0.382 3.713 0.6503 -0.8010 0.1507 31953TIP3 OH252432 2.641 5.279 1.360 -0.1025 -0.0905 -0.1469 31953TIP3 H152433 2.624 5.372 1.374 0.3571 -0.0120 -0.0828 31953TIP3 H252434 2.585 5.234 1.422 -0.0293 0.1604 0.1009 31954TIP3 OH252435 7.376 5.211 0.872 0.0810 0.5089 -0.4156 31954TIP3 H152436 7.429 5.178 0.800 0.5688 -2.1448 1.0215 31954TIP3 H252437 7.440 5.250 0.932 -0.1721 1.5053 -0.7750 31955TIP3 OH252438 1.079 8.430 1.323 0.8254 0.8036 -0.2507 31955TIP3 H152439 1.151 8.381 1.283 -0.6224 -1.1697 -0.6100 31955TIP3 H252440 1.092 8.521 1.295 2.1389 0.1744 -1.7979 31956TIP3 OH252441 10.009 4.507 11.663 0.0130 -0.8745 0.5071 31956TIP3 H152442 9.975 4.517 11.752 1.1983 -0.7046 0.9582 31956TIP3 H252443 10.101 4.483 11.675 0.4222 0.0195 -0.6666 31957TIP3 OH252444 10.972 3.106 9.139 -0.4724 0.3794 0.1649 31957TIP3 H152445 10.989 3.158 9.061 0.1718 1.6589 1.1150 31957TIP3 H252446 10.921 3.163 9.196 3.0230 1.3876 2.6203 31958TIP3 OH252447 8.970 6.607 8.178 0.3720 -0.4453 0.2790 31958TIP3 H152448 8.895 6.600 8.119 1.2583 1.2843 -1.1450 31958TIP3 H252449 8.939 6.665 8.248 0.0991 -0.4973 0.2052 31959TIP3 OH252450 8.314 9.353 13.129 0.3775 0.2093 -0.3349 31959TIP3 H152451 8.299 9.337 13.222 1.9741 0.4369 -0.0182 31959TIP3 H252452 8.228 9.340 13.089 0.0322 -1.7788 0.8929 31960TIP3 OH252453 4.887 4.873 4.301 0.3216 -0.0112 0.0172 31960TIP3 H152454 4.982 4.864 4.294 0.3976 -0.7521 1.5476 31960TIP3 H252455 4.853 4.785 4.283 0.0252 -0.0564 0.7704 31961TIP3 OH252456 4.004 8.619 2.365 -0.1405 -0.0809 -0.0398 31961TIP3 H152457 3.978 8.544 2.419 -0.2163 -0.0235 0.0028 31961TIP3 H252458 3.923 8.647 2.322 -0.0465 -0.2373 -0.3219 31962TIP3 OH252459 4.536 5.717 1.233 0.2115 -0.7072 -0.0193 31962TIP3 H152460 4.589 5.657 1.181 0.3098 -0.9092 0.3128 31962TIP3 H252461 4.580 5.721 1.318 0.1891 -0.1890 -0.0251 31963TIP3 OH252462 8.553 7.739 0.606 0.3438 -0.2901 0.0868 31963TIP3 H152463 8.620 7.796 0.568 0.2434 0.6314 1.2051 31963TIP3 H252464 8.558 7.658 0.556 1.5849 0.1378 -0.5219 31964TIP3 OH252465 11.559 3.631 2.123 -0.4335 0.1133 -0.5469 31964TIP3 H152466 11.584 3.703 2.182 0.9521 -1.0128 0.3250 31964TIP3 H252467 11.609 3.648 2.043 -0.4565 0.3694 -0.5075 31965TIP3 OH252468 5.367 10.826 13.068 0.1196 -0.0293 -0.8294 31965TIP3 H152469 5.389 10.816 12.975 -1.2843 -0.7367 -1.1238 31965TIP3 H252470 5.391 10.742 13.108 -0.2679 -0.1278 -0.7909 31966TIP3 OH252471 0.622 5.494 3.456 -0.0753 0.4726 0.4971 31966TIP3 H152472 0.613 5.408 3.497 1.9617 -1.5218 -2.7561 31966TIP3 H252473 0.536 5.510 3.416 -0.8060 0.5502 2.0203 31967TIP3 OH252474 8.377 10.434 10.976 0.1385 -0.2563 -0.2733 31967TIP3 H152475 8.457 10.388 10.951 -0.5385 -2.0889 0.7207 31967TIP3 H252476 8.332 10.452 10.894 1.3184 0.3817 -0.8082 31968TIP3 OH252477 6.582 9.872 12.930 -0.2011 0.2453 -0.0167 31968TIP3 H152478 6.662 9.839 12.888 0.3112 0.4317 0.7858 31968TIP3 H252479 6.516 9.805 12.912 0.4037 -0.4244 0.1819 31969TIP3 OH252480 6.536 11.155 1.174 -0.5572 0.1408 -0.7424 31969TIP3 H152481 6.553 11.198 1.257 -0.8338 -0.8328 -0.1644 31969TIP3 H252482 6.557 11.221 1.108 -0.2581 0.8989 0.0907 31970TIP3 OH252483 3.648 8.563 3.032 0.6388 0.2448 -0.2302 31970TIP3 H152484 3.710 8.503 2.990 -0.4809 -1.3711 0.2946 31970TIP3 H252485 3.565 8.545 2.988 0.0955 0.7633 0.5634 31971TIP3 OH252486 10.708 5.052 1.842 -0.1383 0.0013 0.2597 31971TIP3 H152487 10.707 5.030 1.749 -2.1257 -0.2952 0.3021 31971TIP3 H252488 10.744 4.974 1.885 -1.8069 -1.0059 -0.0679 31972TIP3 OH252489 7.812 10.032 3.135 -0.1972 0.1270 0.2548 31972TIP3 H152490 7.784 9.995 3.051 -1.6940 0.7252 0.4599 31972TIP3 H252491 7.871 10.104 3.111 0.4173 -0.5238 -0.2289 31973TIP3 OH252492 6.898 9.057 1.370 0.4405 0.4068 -0.3663 31973TIP3 H152493 6.980 9.016 1.341 1.1757 1.0683 0.7146 31973TIP3 H252494 6.888 9.028 1.461 -0.3805 0.5615 -0.4063 31974TIP3 OH252495 5.805 10.872 1.358 -0.0969 0.3049 -0.2629 31974TIP3 H152496 5.876 10.897 1.417 -0.1009 0.9003 -0.5077 31974TIP3 H252497 5.777 10.954 1.317 -0.9679 0.0966 -0.1233 31975TIP3 OH252498 2.707 11.415 0.118 0.3270 0.8509 -0.0460 31975TIP3 H152499 2.712 11.488 0.057 -0.0651 0.5941 -0.3902 31975TIP3 H252500 2.690 11.455 0.203 1.9248 1.2904 0.0943 31976TIP3 OH252501 10.701 6.228 2.938 -0.0348 -1.2728 -0.4728 31976TIP3 H152502 10.708 6.299 3.001 0.0488 -1.7008 0.0017 31976TIP3 H252503 10.651 6.160 2.983 -2.0921 -0.6556 -1.6798 31977TIP3 OH252504 10.284 4.529 12.692 0.1667 -0.6068 -0.2803 31977TIP3 H152505 10.252 4.533 12.601 1.3568 1.5025 -0.6702 31977TIP3 H252506 10.238 4.600 12.736 1.7237 0.2802 -0.0088 31978TIP3 OH252507 3.280 8.607 1.309 -0.0082 0.4287 0.9809 31978TIP3 H152508 3.316 8.682 1.262 3.8030 -2.2572 -1.0044 31978TIP3 H252509 3.187 8.606 1.286 0.9643 1.0045 -4.4575 31979TIP3 OH252510 9.511 7.810 4.340 -0.5002 -0.0864 -0.1584 31979TIP3 H152511 9.502 7.895 4.382 -0.3335 -0.4164 0.5751 31979TIP3 H252512 9.454 7.752 4.391 -1.4345 -0.1943 -1.3008 31980TIP3 OH252513 4.875 11.559 12.985 -0.3518 0.3576 0.3523 31980TIP3 H152514 4.869 11.528 12.895 -0.9113 0.6913 0.2688 31980TIP3 H252515 4.799 11.617 12.996 -0.7774 -0.3543 1.3084 31981TIP3 OH252516 5.993 8.130 12.807 -0.4669 0.3591 -0.8060 31981TIP3 H152517 5.974 8.094 12.721 -2.7710 -2.3583 0.6678 31981TIP3 H252518 6.087 8.117 12.818 -0.5088 -1.3564 -2.0681 31982TIP3 OH252519 9.627 3.914 3.520 0.6885 -0.0138 0.0458 31982TIP3 H152520 9.640 3.884 3.430 -0.7643 0.2344 -0.2678 31982TIP3 H252521 9.575 3.845 3.561 0.2342 0.4782 0.3089 31983TIP3 OH252522 0.255 5.062 2.425 -0.0207 0.2755 0.2245 31983TIP3 H152523 0.328 5.008 2.454 1.5169 2.2318 0.1602 31983TIP3 H252524 0.239 5.033 2.335 1.3160 0.4766 -0.0921 31984TIP3 OH252525 5.632 8.189 4.111 0.0758 -0.4002 0.1190 31984TIP3 H152526 5.589 8.124 4.167 -0.8568 0.6878 0.7300 31984TIP3 H252527 5.561 8.224 4.056 -0.0865 2.0033 1.6914 31985TIP3 OH252528 11.534 4.138 12.523 -0.2965 0.3000 0.3554 31985TIP3 H152529 11.449 4.179 12.508 -0.2244 0.1694 -0.4927 31985TIP3 H252530 11.513 4.046 12.541 -0.2688 -0.1808 -1.7751 31986TIP3 OH252531 7.389 4.409 10.675 -0.3798 -0.4282 0.3372 31986TIP3 H152532 7.337 4.331 10.655 -1.0378 -0.1951 1.1239 31986TIP3 H252533 7.432 4.430 10.592 -0.9864 -1.0348 -0.1447 31987TIP3 OH252534 5.964 8.067 11.213 -0.2862 0.1919 0.6362 31987TIP3 H152535 5.910 7.992 11.237 0.9897 -2.2173 -3.0307 31987TIP3 H252536 6.053 8.043 11.241 0.4333 -0.6745 -2.0053 31988TIP3 OH252537 0.635 1.161 3.158 -0.6358 -0.4420 0.6585 31988TIP3 H152538 0.702 1.225 3.132 -0.8961 -0.2397 0.4808 31988TIP3 H252539 0.553 1.199 3.126 -0.6726 -1.3996 -0.4454 31989TIP3 OH252540 1.991 9.094 4.898 -0.4290 0.4084 -0.0917 31989TIP3 H152541 2.068 9.147 4.875 -0.5865 0.3121 -0.8636 31989TIP3 H252542 2.007 9.067 4.988 -0.3022 1.6954 0.2879 31990TIP3 OH252543 2.999 5.340 1.126 -0.5472 0.2819 -0.4034 31990TIP3 H152544 3.056 5.391 1.069 2.2649 0.2298 2.0758 31990TIP3 H252545 2.924 5.397 1.143 1.0981 2.4747 -0.0302 31991TIP3 OH252546 5.369 4.762 10.457 -0.5429 0.6267 -0.1724 31991TIP3 H152547 5.288 4.811 10.443 -0.6766 0.0891 -1.3922 31991TIP3 H252548 5.439 4.825 10.440 -0.7074 0.7643 -0.3361 31992TIP3 OH252549 6.261 0.072 11.852 0.0650 0.6341 0.0572 31992TIP3 H152550 6.268 -0.017 11.818 1.0718 0.6322 0.2391 31992TIP3 H252551 6.174 0.075 11.893 -0.1582 -0.1176 -0.3366 31993TIP3 OH252552 8.036 4.968 0.062 0.4010 0.1281 -0.1704 31993TIP3 H152553 8.085 4.942 0.140 -1.6967 0.6713 1.4031 31993TIP3 H252554 8.087 5.041 0.026 1.6604 -0.4411 0.3975 31994TIP3 OH252555 11.419 6.344 3.065 -0.0589 -0.2535 0.5685 31994TIP3 H152556 11.435 6.279 2.996 2.0307 1.7448 -1.0010 31994TIP3 H252557 11.505 6.357 3.106 -0.3821 1.5296 0.7549 31995TIP3 OH252558 1.198 9.257 10.690 -0.3013 -0.2660 0.0381 31995TIP3 H152559 1.218 9.312 10.765 -0.5936 -2.0051 1.4836 31995TIP3 H252560 1.171 9.173 10.729 -0.6375 -1.1733 -2.0134 31996TIP3 OH252561 10.246 5.490 3.299 0.3356 -0.5463 0.2519 31996TIP3 H152562 10.276 5.405 3.333 0.3645 -0.0660 1.4575 31996TIP3 H252563 10.151 5.488 3.311 0.4356 -0.0192 1.2287 31997TIP3 OH252564 3.379 4.323 0.681 -0.6359 0.4743 -0.4881 31997TIP3 H152565 3.431 4.384 0.732 0.4037 -0.2221 -0.6861 31997TIP3 H252566 3.411 4.236 0.706 -0.5148 0.0970 -1.8727 31998TIP3 OH252567 1.115 6.241 2.980 0.1816 0.0554 -0.0802 31998TIP3 H152568 1.073 6.164 3.018 0.7690 1.0022 2.7502 31998TIP3 H252569 1.047 6.309 2.986 0.2592 0.2086 -0.8734 31999TIP3 OH252570 9.138 9.060 11.801 0.1913 0.6253 0.1153 31999TIP3 H152571 9.211 9.092 11.748 0.2999 -1.0504 -0.8228 31999TIP3 H252572 9.060 9.082 11.748 0.3747 -2.4974 -1.7191 32000TIP3 OH252573 7.286 9.125 12.466 0.2147 0.8594 -0.0555 32000TIP3 H152574 7.296 9.175 12.547 -0.1561 0.3580 0.3010 32000TIP3 H252575 7.357 9.156 12.410 0.6168 1.0400 0.5454 32001TIP3 OH252576 2.534 6.647 12.629 -0.3527 -0.3612 0.2970 32001TIP3 H152577 2.562 6.567 12.584 -0.9199 -0.0841 -0.5789 32001TIP3 H252578 2.546 6.628 12.722 0.5555 -1.0627 0.0479 32002TIP3 OH252579 8.072 5.369 12.091 -0.1009 -0.1579 0.5702 32002TIP3 H152580 8.145 5.402 12.039 0.5785 -0.3131 1.4017 32002TIP3 H252581 8.033 5.447 12.130 0.8072 -0.2107 1.6337 32003TIP3 OH252582 6.485 7.619 12.838 0.1008 -0.2085 -0.0232 32003TIP3 H152583 6.447 7.651 12.756 -1.7988 2.1083 1.6140 32003TIP3 H252584 6.560 7.676 12.854 1.1897 -1.4207 -0.6875 32004TIP3 OH252585 3.399 9.807 0.876 -0.7190 0.0790 -0.2014 32004TIP3 H152586 3.464 9.757 0.827 -1.5656 -0.7012 -0.5670 32004TIP3 H252587 3.330 9.825 0.812 -1.6188 -0.5227 0.5698 32005TIP3 OH252588 8.437 8.031 2.185 -0.1598 0.1997 -0.3083 32005TIP3 H152589 8.527 8.060 2.165 -0.5540 1.3056 -0.5602 32005TIP3 H252590 8.438 8.018 2.280 0.6674 -1.3038 -0.4862 32006TIP3 OH252591 5.843 8.320 11.513 0.0192 -0.7317 -0.4382 32006TIP3 H152592 5.879 8.407 11.495 -0.4677 -0.4607 -0.1070 32006TIP3 H252593 5.913 8.274 11.559 0.0934 -0.3428 -0.1569 32007TIP3 OH252594 3.249 4.047 13.387 -0.5261 0.3178 -0.0398 32007TIP3 H152595 3.258 3.960 13.425 -1.5587 1.1807 2.3755 32007TIP3 H252596 3.336 4.087 13.396 0.0051 -0.4816 -1.3454 32008TIP3 OH252597 2.637 6.594 13.581 0.4996 -0.3615 0.5971 32008TIP3 H152598 2.671 6.544 13.655 -0.2224 -0.3625 0.9323 32008TIP3 H252599 2.546 6.566 13.571 0.4164 0.0581 0.0751 32009TIP3 OH252600 5.910 11.251 0.474 0.7898 0.3410 -0.2542 32009TIP3 H152601 5.976 11.212 0.530 -0.3726 -2.5321 -0.7068 32009TIP3 H252602 5.932 11.222 0.386 -0.2896 0.4892 -0.5967 32010TIP3 OH252603 8.253 10.046 3.706 -0.4236 0.2620 0.0240 32010TIP3 H152604 8.169 10.017 3.671 -0.0492 0.4419 -1.0527 32010TIP3 H252605 8.233 10.073 3.796 -1.0942 -1.6893 0.5012 32011TIP3 OH252606 5.060 0.038 1.770 0.1809 0.1395 0.0980 32011TIP3 H152607 5.086 -0.027 1.836 -3.6671 -1.2823 0.5009 32011TIP3 H252608 5.038 0.116 1.820 -0.1374 -0.0292 0.2267 32012TIP3 OH252609 6.074 2.921 9.689 -0.1533 -0.2674 -0.2339 32012TIP3 H152610 6.030 2.935 9.773 1.8630 1.1525 0.6730 32012TIP3 H252611 6.039 2.989 9.632 -1.0899 -0.8593 -0.3870 32013TIP3 OH252612 5.800 9.253 4.345 -0.3714 -0.3252 0.0320 32013TIP3 H152613 5.815 9.306 4.267 1.9373 -1.6646 -0.5072 32013TIP3 H252614 5.861 9.180 4.337 -0.5352 -0.8708 2.7765 32014TIP3 OH252615 1.339 5.820 10.384 0.1829 0.0493 -0.0906 32014TIP3 H152616 1.301 5.889 10.438 3.1814 0.7591 1.3348 32014TIP3 H252617 1.359 5.750 10.446 -0.3944 -1.0232 -1.0840 32015TIP3 OH252618 3.426 1.027 10.405 -0.4672 0.1594 0.6075 32015TIP3 H152619 3.487 1.093 10.438 0.5404 -0.5237 0.1754 32015TIP3 H252620 3.479 0.974 10.345 -2.3255 1.7199 -2.7187 32016TIP3 OH252621 0.944 7.959 0.108 0.0604 -0.1553 0.0018 32016TIP3 H152622 1.017 7.920 0.061 -0.0440 1.3826 -1.5292 32016TIP3 H252623 0.981 8.037 0.150 -0.3838 -0.1906 0.4766 32017TIP3 OH252624 1.017 10.357 10.479 -0.1855 -0.2233 0.6284 32017TIP3 H152625 1.086 10.305 10.521 0.1605 0.8880 1.4757 32017TIP3 H252626 1.044 10.363 10.388 1.6794 1.4369 1.2138 32018TIP3 OH252627 5.693 8.570 2.429 -0.0419 0.2896 -0.0039 32018TIP3 H152628 5.666 8.618 2.351 0.7447 -0.7693 -0.9479 32018TIP3 H252629 5.743 8.634 2.480 1.0600 0.4647 -1.2777 32019TIP3 OH252630 2.695 2.835 13.560 0.0855 -0.0072 0.1992 32019TIP3 H152631 2.666 2.905 13.501 -1.6912 -1.8633 -1.2856 32019TIP3 H252632 2.697 2.756 13.505 0.5204 -1.4174 2.1228 32020TIP3 OH252633 6.014 9.201 0.800 0.0624 -0.2768 0.5093 32020TIP3 H152634 6.009 9.262 0.873 -0.7827 -0.6683 0.8016 32020TIP3 H252635 5.929 9.155 0.802 1.1206 -2.3511 1.0966 32021TIP3 OH252636 6.243 9.166 11.232 0.1274 0.3707 0.1070 32021TIP3 H152637 6.320 9.175 11.175 -0.2262 -1.4706 -0.7536 32021TIP3 H252638 6.279 9.134 11.315 0.4177 0.6913 0.1060 32022TIP3 OH252639 11.018 4.886 4.533 -0.2666 -0.0834 0.2195 32022TIP3 H152640 11.050 4.934 4.457 0.2137 -0.6351 0.0664 32022TIP3 H252641 11.033 4.794 4.512 -1.5998 -0.3474 0.3065 32023TIP3 OH252642 2.266 6.739 13.134 -0.0447 -0.1476 -0.1856 32023TIP3 H152643 2.219 6.777 13.209 -0.0965 -0.7176 0.0771 32023TIP3 H252644 2.318 6.668 13.172 1.6639 0.9651 -0.3389 32024TIP3 OH252645 11.011 8.999 2.731 -0.0117 -0.5738 -0.1512 32024TIP3 H152646 11.050 9.008 2.818 -1.8751 0.7415 0.6289 32024TIP3 H252647 11.085 8.988 2.672 1.4281 0.3577 1.3951 32025TIP3 OH252648 7.092 3.896 3.311 -0.2235 0.2664 -0.6952 32025TIP3 H152649 6.997 3.909 3.307 -0.4332 0.0349 1.9378 32025TIP3 H252650 7.104 3.805 3.286 -0.5995 0.4761 -1.7018 32026TIP3 OH252651 5.313 2.572 12.431 0.0994 0.1359 -0.2186 32026TIP3 H152652 5.377 2.638 12.457 -2.0127 3.1820 -2.0334 32026TIP3 H252653 5.247 2.573 12.501 0.4654 -0.7664 0.1638 32027TIP3 OH252654 1.075 4.766 4.466 0.1459 -0.0469 0.1628 32027TIP3 H152655 1.138 4.721 4.410 0.1901 -0.8166 0.8194 32027TIP3 H252656 1.011 4.698 4.489 -0.5568 0.5635 0.0405 32028TIP3 OH252657 6.660 8.156 3.458 0.6954 0.3207 0.4909 32028TIP3 H152658 6.636 8.248 3.474 3.6271 1.1510 0.6650 32028TIP3 H252659 6.643 8.112 3.540 -0.8908 0.6260 0.3641 32029TIP3 OH252660 5.336 7.501 2.043 0.1540 0.6894 0.3379 32029TIP3 H152661 5.290 7.466 2.119 0.0782 -0.3899 -0.1809 32029TIP3 H252662 5.272 7.495 1.972 0.8971 -0.3421 -0.2766 32030TIP3 OH252663 5.623 6.727 3.293 -0.5711 -0.0895 0.2683 32030TIP3 H152664 5.704 6.733 3.242 -1.1110 -0.4586 -0.6544 32030TIP3 H252665 5.588 6.816 3.292 -1.5092 -0.4320 -1.6043 32031TIP3 OH252666 5.119 10.351 2.901 0.5944 -0.0237 0.1402 32031TIP3 H152667 5.067 10.420 2.942 -1.0848 -1.0887 -0.0922 32031TIP3 H252668 5.065 10.272 2.909 1.8235 -1.0174 -0.8655 32032TIP3 OH252669 8.212 6.678 9.584 -0.4679 -0.1556 -0.5498 32032TIP3 H152670 8.119 6.664 9.599 -0.3910 -0.1037 0.0044 32032TIP3 H252671 8.251 6.679 9.672 -0.0866 0.8019 -0.7113 32033TIP3 OH252672 4.203 10.880 11.020 -0.3701 -0.8457 0.5775 32033TIP3 H152673 4.252 10.799 11.004 0.8540 -0.1156 0.5256 32033TIP3 H252674 4.227 10.906 11.109 0.4574 0.2577 0.0561 32034TIP3 OH252675 8.492 3.514 12.802 0.5521 -0.1463 0.1169 32034TIP3 H152676 8.439 3.506 12.881 -0.6679 1.2144 -0.5091 32034TIP3 H252677 8.515 3.607 12.798 0.6762 -0.2034 -1.0619 32035TIP3 OH252678 10.762 8.617 0.916 -0.0182 -0.1537 0.1705 32035TIP3 H152679 10.845 8.657 0.890 -0.5058 -0.4707 -2.1428 32035TIP3 H252680 10.696 8.669 0.871 -0.9467 -0.8871 0.6620 32036TIP3 OH252681 11.537 10.813 12.099 0.4519 -0.7445 0.1195 32036TIP3 H152682 11.519 10.906 12.088 -0.8868 -0.9249 0.6027 32036TIP3 H252683 11.633 10.806 12.094 0.5674 0.6410 0.0726 32037TIP3 OH252684 0.750 8.284 0.194 -0.3409 0.6892 0.2091 32037TIP3 H152685 0.790 8.214 0.245 -0.6151 0.2354 -0.1884 32037TIP3 H252686 0.787 8.364 0.229 1.2657 0.2682 -0.4524 32038TIP3 OH252687 4.328 3.701 3.089 -0.1729 -0.2468 0.0040 32038TIP3 H152688 4.306 3.646 3.014 -0.3875 -0.7601 0.4369 32038TIP3 H252689 4.327 3.790 3.055 0.2020 -0.5123 -0.7132 32039TIP3 OH252690 4.599 11.618 1.410 -0.1736 -0.8381 0.1970 32039TIP3 H152691 4.581 11.531 1.376 1.6564 -1.3119 0.3564 32039TIP3 H252692 4.642 11.664 1.338 -3.0447 0.7641 -0.6918 32040TIP3 OH252693 10.594 8.513 11.678 0.4305 -0.3157 0.3806 32040TIP3 H152694 10.533 8.494 11.749 1.3712 -0.5681 1.1415 32040TIP3 H252695 10.672 8.548 11.722 0.6085 0.5991 -0.6161 32041TIP3 OH252696 7.466 1.739 3.215 0.8018 -0.1285 -0.0650 32041TIP3 H152697 7.513 1.728 3.297 0.1813 -0.6605 0.2257 32041TIP3 H252698 7.446 1.650 3.186 0.6631 0.0674 -0.5860 32042TIP3 OH252699 7.866 8.099 0.394 -0.1567 -0.0160 -0.3470 32042TIP3 H152700 7.827 8.018 0.359 -1.5847 0.8513 -0.8819 32042TIP3 H252701 7.911 8.071 0.474 -2.1285 -1.0855 0.4745 32043TIP3 OH252702 0.428 8.927 10.742 -0.0414 0.1636 0.0722 32043TIP3 H152703 0.349 8.874 10.750 0.3619 -0.3610 0.6710 32043TIP3 H252704 0.468 8.924 10.829 1.0116 -0.1683 -0.4043 32044TIP3 OH252705 6.768 4.590 0.897 -0.1416 0.2551 -0.1489 32044TIP3 H152706 6.673 4.591 0.909 -0.2315 -1.4924 -0.4534 32044TIP3 H252707 6.804 4.603 0.985 -0.7046 -1.1737 0.3212 32045TIP3 OH252708 2.937 9.586 13.302 -0.0347 -0.3064 0.5968 32045TIP3 H152709 2.958 9.619 13.389 0.3639 -0.5053 0.5783 32045TIP3 H252710 3.006 9.623 13.246 -1.2451 1.2348 0.0505 32046TIP3 OH252711 4.436 8.106 11.553 0.8319 0.2532 1.0808 32046TIP3 H152712 4.456 8.029 11.499 0.1493 0.8866 -0.1350 32046TIP3 H252713 4.500 8.171 11.526 -1.2377 1.5350 -1.1703 32047TIP3 OH252714 10.455 5.280 2.827 -0.1582 -0.4451 -0.1770 32047TIP3 H152715 10.505 5.243 2.899 -1.5017 -1.5485 0.2497 32047TIP3 H252716 10.398 5.345 2.867 0.6514 0.5426 -0.6005 32048TIP3 OH252717 11.450 2.854 2.145 0.6147 -0.2975 -0.6164 32048TIP3 H152718 11.502 2.929 2.173 1.3023 -0.4693 -1.3803 32048TIP3 H252719 11.507 2.807 2.084 -0.5757 -0.2776 -1.7855 32049TIP3 OH252720 7.863 5.790 0.285 0.4181 0.3733 0.0340 32049TIP3 H152721 7.821 5.802 0.370 -1.6295 0.7621 -0.9669 32049TIP3 H252722 7.880 5.879 0.254 -2.2625 0.4214 -1.5144 32050TIP3 OH252723 7.386 7.474 4.492 -0.2812 -0.3712 -0.5126 32050TIP3 H152724 7.473 7.437 4.504 0.7559 2.5110 2.2521 32050TIP3 H252725 7.341 7.455 4.575 -1.3699 0.3816 -0.9061 32051TIP3 OH252726 1.670 11.518 4.445 0.0160 0.6243 -0.0263 32051TIP3 H152727 1.588 11.485 4.410 0.2413 -0.8428 0.7653 32051TIP3 H252728 1.649 11.549 4.533 0.4130 -0.3776 0.4396 32052TIP3 OH252729 10.062 3.445 4.732 0.3255 -0.2693 0.3192 32052TIP3 H152730 9.978 3.404 4.713 -1.1774 1.2583 2.9891 32052TIP3 H252731 10.115 3.376 4.770 -0.3737 -0.8614 0.2308 32053TIP3 OH252732 6.938 7.969 3.803 -0.4463 -0.7485 0.2731 32053TIP3 H152733 6.946 7.874 3.788 -0.1306 -0.8076 0.7946 32053TIP3 H252734 6.983 8.009 3.729 0.5694 -1.0288 0.7210 32054TIP3 OH252735 1.465 6.936 0.418 0.2288 -0.5069 -0.7754 32054TIP3 H152736 1.484 6.879 0.343 -0.7408 -0.4000 -1.1214 32054TIP3 H252737 1.496 7.022 0.391 4.9802 -1.3374 1.0676 32055TIP3 OH252738 3.709 5.235 1.090 -0.0319 0.3414 0.4622 32055TIP3 H152739 3.730 5.142 1.087 -0.3512 0.2892 -1.6156 32055TIP3 H252740 3.789 5.280 1.063 -0.2202 0.6012 0.3212 32056TIP3 OH252741 8.523 8.195 1.760 -0.1272 0.1038 0.2020 32056TIP3 H152742 8.572 8.278 1.759 -0.2314 0.1713 0.6792 32056TIP3 H252743 8.487 8.189 1.848 0.8775 -1.0396 0.5624 32057TIP3 OH252744 7.767 4.320 4.299 -0.5159 0.2902 0.1800 32057TIP3 H152745 7.834 4.270 4.345 -1.4846 -0.1293 1.1879 32057TIP3 H252746 7.794 4.411 4.308 -0.6582 0.2171 1.5744 32058TIP3 OH252747 10.188 3.785 2.517 0.1045 -0.0037 0.2999 32058TIP3 H152748 10.274 3.786 2.476 0.9077 -0.8196 1.8772 32058TIP3 H252749 10.200 3.831 2.600 -1.0103 -0.0301 0.4917 32059TIP3 OH252750 2.559 7.129 1.792 -0.7077 -0.4694 -0.5874 32059TIP3 H152751 2.587 7.050 1.839 0.9072 0.4056 0.0088 32059TIP3 H252752 2.510 7.179 1.857 0.3038 0.0777 -0.2106 32060TIP3 OH252753 10.657 8.701 1.944 0.4833 0.0688 0.3723 32060TIP3 H152754 10.630 8.631 2.003 3.1597 -3.3706 -2.1228 32060TIP3 H252755 10.739 8.733 1.982 -0.5298 1.7388 1.2871 32061TIP3 OH252756 2.695 7.210 2.313 0.2043 -0.0064 0.1873 32061TIP3 H152757 2.613 7.257 2.323 0.2945 -0.2260 2.3533 32061TIP3 H252758 2.671 7.117 2.314 0.4336 -0.0682 0.1904 32062TIP3 OH252759 9.066 4.900 12.967 -0.1958 0.3028 -0.0040 32062TIP3 H152760 9.014 4.963 13.018 0.6785 0.7039 0.4137 32062TIP3 H252761 9.002 4.837 12.934 -0.9941 1.0046 0.1759 32063TIP3 OH252762 1.465 3.340 3.089 0.2482 -0.2416 0.1487 32063TIP3 H152763 1.523 3.415 3.107 0.1640 -0.1960 0.2298 32063TIP3 H252764 1.519 3.263 3.108 1.1413 -0.2871 -2.1914 32064TIP3 OH252765 2.889 9.561 3.187 -0.3878 -0.0352 0.5422 32064TIP3 H152766 2.818 9.515 3.231 -0.6393 0.3319 0.5198 32064TIP3 H252767 2.853 9.647 3.166 -0.5319 -0.4798 -1.1069 32065TIP3 OH252768 0.707 4.317 1.765 -0.3857 -0.5032 0.8279 32065TIP3 H152769 0.762 4.239 1.768 -0.1902 -0.4774 -0.8949 32065TIP3 H252770 0.655 4.306 1.685 -0.5998 0.9735 0.7369 32066TIP3 OH252771 6.102 5.611 4.982 0.0716 -0.3555 -0.8901 32066TIP3 H152772 6.119 5.697 5.019 2.6293 -1.4206 0.6947 32066TIP3 H252773 6.093 5.627 4.888 -0.0088 1.6760 -0.5865 32067TIP3 OH252774 2.704 4.562 3.488 0.1604 0.9802 -0.0679 32067TIP3 H152775 2.789 4.553 3.445 0.2766 -1.6518 0.5332 32067TIP3 H252776 2.712 4.510 3.568 -2.4718 -0.6842 -0.7501 32068TIP3 OH252777 5.727 2.190 4.558 -0.5830 -0.1775 0.0797 32068TIP3 H152778 5.797 2.133 4.588 -0.3725 0.6530 1.2201 32068TIP3 H252779 5.770 2.271 4.534 -0.7820 -0.6986 -2.2876 32069TIP3 OH252780 3.558 6.591 0.751 -0.7203 0.4716 -0.3831 32069TIP3 H152781 3.640 6.632 0.779 -0.4405 -0.0895 -0.3709 32069TIP3 H252782 3.557 6.602 0.656 -0.1459 -0.3832 -0.5006 32070TIP3 OH252783 6.926 3.424 4.248 0.2747 0.1248 -0.4791 32070TIP3 H152784 6.911 3.512 4.282 -3.2095 -0.6002 0.2864 32070TIP3 H252785 6.909 3.432 4.154 0.6716 0.3983 -0.5282 32071TIP3 OH252786 8.958 10.573 3.923 -0.2774 0.2749 -0.4217 32071TIP3 H152787 9.017 10.601 3.853 1.8573 -0.4659 0.9741 32071TIP3 H252788 8.911 10.498 3.886 0.6986 -0.0088 -1.1221 32072TIP3 OH252789 10.096 7.264 0.613 -0.0227 0.3998 0.1219 32072TIP3 H152790 10.186 7.290 0.591 -0.3230 1.1304 -0.2419 32072TIP3 H252791 10.106 7.211 0.692 0.5326 2.2646 1.3721 32073TIP3 OH252792 10.170 8.946 11.222 0.3330 0.0296 -0.1362 32073TIP3 H152793 10.123 8.913 11.298 1.6604 0.4128 0.8813 32073TIP3 H252794 10.225 9.016 11.257 0.8695 0.3004 -1.4810 32074TIP3 OH252795 3.004 8.509 2.286 0.0827 0.2501 0.2769 32074TIP3 H152796 3.081 8.458 2.259 -0.2904 -0.0494 -0.2490 32074TIP3 H252797 2.964 8.537 2.203 1.1203 2.7211 0.5217 32075TIP3 OH252798 2.312 6.862 12.179 -0.0629 0.0071 0.9175 32075TIP3 H152799 2.240 6.869 12.117 -0.2668 0.3698 1.1872 32075TIP3 H252800 2.276 6.898 12.261 0.2145 -0.4121 1.2293 32076TIP3 OH252801 8.583 9.419 1.987 -0.1848 -0.3373 0.1101 32076TIP3 H152802 8.667 9.374 2.001 0.6640 0.6719 -1.4654 32076TIP3 H252803 8.521 9.370 2.040 1.6284 -0.2873 2.4910 32077TIP3 OH252804 10.454 1.301 1.140 -0.8239 0.1527 -0.4574 32077TIP3 H152805 10.380 1.269 1.191 1.0218 -1.6948 1.2857 32077TIP3 H252806 10.501 1.360 1.200 2.2849 -3.2956 0.8994 32078TIP3 OH252807 5.732 1.457 5.292 0.3949 0.2652 0.0849 32078TIP3 H152808 5.692 1.531 5.246 1.0633 -0.6111 -2.0551 32078TIP3 H252809 5.825 1.476 5.293 0.4378 0.0393 0.6789 32079TIP3 OH252810 0.301 0.981 2.025 0.0144 0.1270 0.2860 32079TIP3 H152811 0.356 0.928 2.083 -1.0205 -3.2616 -1.5607 32079TIP3 H252812 0.239 1.024 2.083 2.9197 2.1246 2.1838 32080TIP3 OH252813 4.935 10.176 0.703 0.1506 -0.1790 -0.3564 32080TIP3 H152814 5.029 10.180 0.686 -0.0338 1.2043 -1.2704 32080TIP3 H252815 4.898 10.240 0.642 -0.9837 2.2741 2.6367 32081TIP3 OH252816 6.095 0.779 13.342 0.3204 -0.4144 -0.9131 32081TIP3 H152817 6.189 0.798 13.346 0.4335 -0.5755 -2.3699 32081TIP3 H252818 6.063 0.800 13.430 1.5712 0.4068 -0.6251 32082TIP3 OH252819 6.313 11.366 10.579 -0.1071 0.1102 -0.2410 32082TIP3 H152820 6.391 11.395 10.531 0.3496 -0.8876 -0.1280 32082TIP3 H252821 6.333 11.383 10.671 -0.7935 1.5846 -0.3385 32083TIP3 OH252822 4.850 10.258 0.096 0.0392 0.4404 -0.6608 32083TIP3 H152823 4.880 10.285 0.009 0.3796 1.5332 -0.2185 32083TIP3 H252824 4.901 10.311 0.157 0.2642 -0.7655 0.2374 32084TIP3 OH252825 8.573 7.740 1.519 0.4232 0.5194 -0.0360 32084TIP3 H152826 8.500 7.712 1.574 -0.0320 0.9129 -0.4302 32084TIP3 H252827 8.609 7.816 1.564 1.0793 -0.1200 0.5531 32085TIP3 OH252828 8.506 3.722 2.493 0.5853 0.4545 -0.4450 32085TIP3 H152829 8.441 3.665 2.452 -0.1142 0.2425 0.9219 32085TIP3 H252830 8.493 3.710 2.587 0.5661 2.6971 -0.1101 32086TIP3 OH252831 2.043 10.120 10.592 -0.4164 0.7024 -0.1322 32086TIP3 H152832 2.056 10.093 10.683 0.1425 0.1201 -0.3756 32086TIP3 H252833 2.086 10.206 10.586 2.6505 -0.7176 -0.6534 32087TIP3 OH252834 8.305 1.505 2.628 -0.0644 -0.3180 0.5087 32087TIP3 H152835 8.264 1.553 2.700 1.9772 0.5746 1.1656 32087TIP3 H252836 8.393 1.485 2.661 -0.0433 -2.4033 -0.6878 32088TIP3 OH252837 4.287 2.409 11.531 -0.3926 0.2364 0.2628 32088TIP3 H152838 4.242 2.336 11.489 -0.1935 1.2115 -1.7759 32088TIP3 H252839 4.224 2.442 11.595 -2.1730 0.7823 -1.6497 32089TIP3 OH252840 4.299 4.327 3.865 0.7466 -0.0454 0.0454 32089TIP3 H152841 4.347 4.405 3.891 1.6398 -1.0017 1.4087 32089TIP3 H252842 4.249 4.354 3.788 -0.0124 2.2278 1.2343 32090TIP3 OH252843 2.497 5.799 1.513 -0.0073 -0.5097 -0.0952 32090TIP3 H152844 2.576 5.844 1.482 0.4232 -1.3268 -0.2041 32090TIP3 H252845 2.473 5.845 1.593 -0.1784 0.5763 -0.7477 32091TIP3 OH252846 7.016 11.168 0.487 -0.7190 0.4287 0.0013 32091TIP3 H152847 7.070 11.169 0.407 -0.7569 -3.6138 -0.2615 32091TIP3 H252848 6.928 11.148 0.455 -0.5651 -2.1745 1.0170 32092TIP3 OH252849 6.430 5.132 3.508 -0.0075 0.1073 0.3660 32092TIP3 H152850 6.365 5.109 3.442 -0.4362 1.5345 0.2654 32092TIP3 H252851 6.394 5.098 3.590 -0.3998 -0.0025 0.1511 32093TIP3 OH252852 2.217 5.131 2.376 0.0041 0.5015 -0.0505 32093TIP3 H152853 2.159 5.102 2.306 -0.3504 0.3026 0.3195 32093TIP3 H252854 2.211 5.226 2.375 1.2832 0.5992 -1.3675 32094TIP3 OH252855 0.160 6.170 1.015 -0.3081 -0.4621 0.5305 32094TIP3 H152856 0.095 6.195 1.081 -0.0120 -2.0470 1.4780 32094TIP3 H252857 0.220 6.244 1.011 -0.9178 0.0913 1.2907 32095TIP3 OH252858 7.204 9.548 4.028 0.4157 -0.0671 -0.0982 32095TIP3 H152859 7.246 9.573 3.945 -0.6256 -0.0454 -0.6345 32095TIP3 H252860 7.192 9.631 4.074 -0.4266 0.1166 -0.6236 32096TIP3 OH252861 5.477 10.516 13.036 0.0199 0.3339 0.4849 32096TIP3 H152862 5.442 10.515 12.947 -0.6775 1.4239 0.7319 32096TIP3 H252863 5.442 10.436 13.076 1.2379 -0.7591 -0.5176 32097TIP3 OH252864 7.493 2.105 3.132 -0.6251 0.0114 -0.0551 32097TIP3 H152865 7.540 2.187 3.118 -0.3750 -0.0779 0.2546 32097TIP3 H252866 7.434 2.098 3.057 -0.0209 0.0339 -0.5357 32098TIP3 OH252867 7.233 7.798 10.729 0.0445 0.3751 -0.5230 32098TIP3 H152868 7.263 7.880 10.769 -0.2932 0.3231 -0.1499 32098TIP3 H252869 7.140 7.813 10.711 -0.1644 -0.1281 0.0912 32099TIP3 OH252870 7.419 5.960 11.931 -0.6296 0.1136 -0.1835 32099TIP3 H152871 7.499 5.952 11.983 -0.7334 -0.5043 -0.1120 32099TIP3 H252872 7.358 6.009 11.987 0.4117 2.6114 -1.0831 32100TIP3 OH252873 1.506 5.712 11.569 -0.1944 0.1263 -0.7489 32100TIP3 H152874 1.584 5.756 11.604 0.6389 -1.7573 -0.1070 32100TIP3 H252875 1.453 5.691 11.646 -0.8523 0.4881 -1.0959 32101TIP3 OH252876 9.954 10.878 1.267 0.0577 -0.0269 -0.4733 32101TIP3 H152877 9.888 10.926 1.216 -1.8971 -2.6588 -0.5855 32101TIP3 H252878 9.958 10.925 1.350 0.0312 1.7218 -1.4010 32102TIP3 OH252879 0.336 4.357 0.516 -0.2199 -0.2789 -0.4656 32102TIP3 H152880 0.285 4.304 0.455 0.3050 -1.0029 -0.2887 32102TIP3 H252881 0.427 4.333 0.500 -0.1262 -1.2491 1.2841 32103TIP3 OH252882 8.339 10.083 0.947 -0.0728 0.2013 -0.5466 32103TIP3 H152883 8.409 10.024 0.973 -0.0250 0.1389 -0.8087 32103TIP3 H252884 8.374 10.171 0.962 -0.2389 0.1639 0.0848 32104TIP3 OH252885 4.904 4.386 2.591 0.1805 0.5670 -0.2200 32104TIP3 H152886 4.848 4.421 2.661 -0.0920 -0.4151 0.0588 32104TIP3 H252887 4.879 4.294 2.583 0.4673 0.5704 -1.3616 32105TIP3 OH252888 6.224 2.502 1.576 -0.4834 -0.1466 -0.4532 32105TIP3 H152889 6.306 2.518 1.624 -0.5610 0.3756 -0.4888 32105TIP3 H252890 6.249 2.444 1.504 -0.5941 -2.0604 0.9741 32106TIP3 OH252891 6.054 3.630 13.526 -0.1657 0.0505 -0.6369 32106TIP3 H152892 6.019 3.542 13.507 2.1985 -0.6240 -2.3891 32106TIP3 H252893 6.130 3.613 13.581 3.1555 0.3300 -4.6443 32107TIP3 OH252894 2.188 10.229 0.809 0.0222 0.4882 -0.0395 32107TIP3 H152895 2.281 10.223 0.785 0.4647 1.9830 1.1308 32107TIP3 H252896 2.174 10.321 0.828 -1.7902 0.3297 -0.4147 32108TIP3 OH252897 4.870 4.517 13.318 0.3859 -0.1546 -0.2148 32108TIP3 H152898 4.828 4.602 13.301 0.9031 -0.0170 -0.8648 32108TIP3 H252899 4.903 4.490 13.232 2.1209 0.0016 0.3659 32109TIP3 OH252900 4.819 9.652 4.316 0.3875 -0.3692 0.2906 32109TIP3 H152901 4.852 9.718 4.255 2.2820 -0.0861 1.5333 32109TIP3 H252902 4.844 9.684 4.403 0.1911 -2.0682 1.0183 32110TIP3 OH252903 8.802 9.729 1.524 0.3705 0.6399 0.4425 32110TIP3 H152904 8.805 9.640 1.489 -0.2993 1.6837 -2.5538 32110TIP3 H252905 8.754 9.720 1.607 -1.2710 -1.5567 -0.6339 32111TIP3 OH252906 7.648 4.266 2.871 -0.4138 0.2801 -0.1006 32111TIP3 H152907 7.665 4.182 2.912 1.1302 0.4381 -0.3578 32111TIP3 H252908 7.704 4.328 2.918 -0.5347 0.9142 -0.7704 32112TIP3 OH252909 11.136 8.999 3.941 -0.1101 -0.0843 0.2125 32112TIP3 H152910 11.177 8.943 3.875 2.4764 2.2505 -0.3485 32112TIP3 H252911 11.102 9.073 3.890 -1.2094 0.0868 1.1746 32113TIP3 OH252912 7.083 9.788 3.938 -0.2452 -0.1255 -0.3115 32113TIP3 H152913 7.137 9.801 4.016 -0.7317 0.2339 -0.0301 32113TIP3 H252914 7.082 9.873 3.895 -0.4908 -0.1581 -0.3761 32114TIP3 OH252915 3.719 9.129 1.829 -0.1738 -0.0367 0.4622 32114TIP3 H152916 3.798 9.155 1.877 0.1108 -1.9893 1.1392 32114TIP3 H252917 3.658 9.101 1.897 -0.6858 -0.5039 -0.1746 32115TIP3 OH252918 5.669 4.858 11.055 0.2558 -0.1518 0.2471 32115TIP3 H152919 5.586 4.817 11.032 1.0668 -1.2870 -0.8055 32115TIP3 H252920 5.727 4.784 11.075 1.2376 0.5767 0.1737 32116TIP3 OH252921 7.426 0.797 1.326 -0.3281 0.8443 0.2365 32116TIP3 H152922 7.336 0.818 1.300 0.0479 2.2728 -0.0124 32116TIP3 H252923 7.480 0.858 1.276 0.7793 0.1366 0.5344 32117TIP3 OH252924 8.431 4.451 12.308 0.2277 0.1455 -0.6100 32117TIP3 H152925 8.482 4.374 12.332 -1.6480 -0.9800 -0.0569 32117TIP3 H252926 8.377 4.423 12.235 -1.8831 0.2833 0.8078 32118TIP3 OH252927 3.843 8.167 10.836 -0.1428 0.2672 -0.6843 32118TIP3 H152928 3.923 8.173 10.889 0.0661 -2.2147 -0.6064 32118TIP3 H252929 3.775 8.141 10.897 -1.0399 2.2972 -0.7707 32119TIP3 OH252930 0.600 10.019 3.255 0.0054 0.1154 0.1784 32119TIP3 H152931 0.692 10.004 3.235 -0.1055 -0.5302 0.1297 32119TIP3 H252932 0.565 10.061 3.176 0.1202 -0.2066 -0.0470 32120TIP3 OH252933 5.507 5.444 2.481 -0.3439 -0.0556 -0.8798 32120TIP3 H152934 5.484 5.353 2.467 -1.1513 -0.1797 0.9268 32120TIP3 H252935 5.458 5.470 2.559 1.8608 1.1249 0.2410 32121TIP3 OH252936 7.251 5.392 0.073 0.3364 -0.3666 0.2547 32121TIP3 H152937 7.167 5.413 0.113 -0.0421 -0.0451 -0.6692 32121TIP3 H252938 7.276 5.472 0.027 -0.2411 -1.3054 -1.8070 32122TIP3 OH252939 4.970 2.438 2.290 0.4501 0.1059 -0.2027 32122TIP3 H152940 4.913 2.419 2.364 0.1239 -1.9291 -0.9048 32122TIP3 H252941 4.921 2.501 2.237 -0.3367 -0.2143 0.1345 32123TIP3 OH252942 10.207 6.306 1.082 0.3621 -0.5603 -0.2707 32123TIP3 H152943 10.160 6.320 1.000 3.4231 1.8730 -1.8048 32123TIP3 H252944 10.215 6.393 1.120 -0.4491 -1.5538 2.3917 32124TIP3 OH252945 5.641 8.409 0.931 -0.1381 0.1830 0.4368 32124TIP3 H152946 5.728 8.446 0.916 -0.1881 0.6712 1.2994 32124TIP3 H252947 5.606 8.394 0.843 -0.6260 3.3935 -0.0199 32125TIP3 OH252948 5.953 2.473 1.288 0.2790 0.1684 -0.5173 32125TIP3 H152949 6.004 2.548 1.319 0.1543 -0.9194 2.6482 32125TIP3 H252950 6.019 2.411 1.257 0.6337 0.2358 0.0855 32126TIP3 OH252951 10.454 10.338 0.947 0.3647 0.2613 0.1886 32126TIP3 H152952 10.442 10.352 1.041 1.4011 -0.3028 0.4198 32126TIP3 H252953 10.366 10.336 0.911 -0.0605 -0.0300 1.2318 32127TIP3 OH252954 7.069 8.896 1.152 -0.2397 0.8729 -0.3058 32127TIP3 H152955 7.144 8.953 1.135 0.6184 -0.6700 -2.1515 32127TIP3 H252956 7.040 8.868 1.065 -1.1606 -0.7921 0.4862 32128TIP3 OH252957 7.419 6.846 2.082 0.5622 0.2596 -0.5336 32128TIP3 H152958 7.388 6.759 2.055 1.5665 -0.2916 0.0255 32128TIP3 H252959 7.502 6.858 2.035 -0.0349 1.3398 -1.3476 32129TIP3 OH252960 5.963 10.025 12.702 -1.0141 0.1143 0.2188 32129TIP3 H152961 5.878 10.067 12.686 -0.8968 0.2147 -0.1384 32129TIP3 H252962 6.010 10.035 12.620 -1.2849 -1.4555 -0.1464 32130TIP3 OH252963 6.813 9.282 9.243 -0.1193 0.6043 -0.9673 32130TIP3 H152964 6.727 9.320 9.225 -0.5203 -0.0589 -0.5366 32130TIP3 H252965 6.866 9.355 9.272 -1.4596 0.5782 1.8777 32131TIP3 OH252966 3.268 9.833 10.300 -0.2864 0.0684 0.3342 32131TIP3 H152967 3.285 9.798 10.387 1.7967 -0.7892 -0.3682 32131TIP3 H252968 3.197 9.778 10.266 -0.2379 -0.4192 0.9973 32132TIP3 OH252969 8.995 11.181 10.924 0.9075 -0.5695 -0.1652 32132TIP3 H152970 8.967 11.099 10.884 0.8955 -0.0031 -1.3602 32132TIP3 H252971 8.969 11.174 11.016 0.3408 -1.6330 -0.4006 32133TIP3 OH252972 8.550 4.705 11.413 0.0626 -0.0322 -0.1024 32133TIP3 H152973 8.516 4.782 11.458 0.6968 1.1999 -1.6061 32133TIP3 H252974 8.637 4.732 11.383 -0.3292 -0.7518 -2.0388 32134TIP3 OH252975 7.416 8.495 11.398 -0.9488 0.1334 -0.8388 32134TIP3 H152976 7.345 8.539 11.351 -0.2742 0.0444 -1.9761 32134TIP3 H252977 7.401 8.402 11.383 -1.3828 0.0320 0.1142 32135TIP3 OH252978 3.055 4.312 4.221 0.2083 0.9664 0.5504 32135TIP3 H152979 3.055 4.395 4.174 1.3360 0.6676 -0.0147 32135TIP3 H252980 3.135 4.268 4.192 -1.5775 -1.4261 -1.1351 32136TIP3 OH252981 3.385 9.358 3.092 -0.2229 0.1762 -0.5046 32136TIP3 H152982 3.410 9.356 3.000 2.0490 -1.2489 0.0607 32136TIP3 H252983 3.290 9.354 3.091 -0.4030 2.3277 -2.7794 32137TIP3 OH252984 4.116 8.705 12.758 0.0760 -0.6124 1.1919 32137TIP3 H152985 4.118 8.638 12.690 2.4593 -1.3649 1.8991 32137TIP3 H252986 4.061 8.774 12.721 0.9143 -1.1656 -1.3316 32138TIP3 OH252987 7.651 2.647 9.757 -0.5338 -0.0128 0.0506 32138TIP3 H152988 7.573 2.599 9.729 -1.3665 0.4387 1.4653 32138TIP3 H252989 7.647 2.730 9.709 -0.0614 -0.6078 -1.0477 32139TIP3 OH252990 8.902 0.716 0.854 0.5778 0.0223 0.4857 32139TIP3 H152991 8.997 0.723 0.861 0.6248 1.3780 -0.9478 32139TIP3 H252992 8.884 0.622 0.860 2.1393 -0.3811 -0.5540 32140TIP3 OH252993 1.286 3.571 8.896 0.2506 0.6978 -0.0702 32140TIP3 H152994 1.265 3.643 8.836 2.1195 1.5315 0.1912 32140TIP3 H252995 1.314 3.499 8.839 1.1572 1.1865 -0.2659 32141TIP3 OH252996 4.586 7.412 11.350 -0.5660 -0.0355 0.1729 32141TIP3 H152997 4.657 7.426 11.412 -0.6050 0.4995 0.0989 32141TIP3 H252998 4.597 7.481 11.284 -1.5481 0.4735 0.5193 32142TIP3 OH252999 10.877 11.050 10.069 -0.0365 0.1027 0.1059 32142TIP3 H153000 10.828 11.003 10.135 -0.2744 1.2048 0.7409 32142TIP3 H253001 10.814 11.070 10.000 -0.3367 0.8776 0.5855 32143TIP3 OH253002 5.043 5.407 10.412 -0.0425 -0.4676 0.1573 32143TIP3 H153003 5.038 5.473 10.482 -1.4558 1.0174 -1.2435 32143TIP3 H253004 5.096 5.449 10.345 -0.2055 -1.1333 -0.3877 32144TIP3 OH253005 8.018 10.008 10.612 0.7136 0.2918 0.4739 32144TIP3 H153006 8.104 10.020 10.652 1.0074 -0.3351 0.0619 32144TIP3 H253007 7.956 10.044 10.675 1.2517 0.3694 0.9619 32145TIP3 OH253008 9.802 7.129 4.604 -0.3392 -0.0382 -0.6473 32145TIP3 H153009 9.736 7.077 4.650 1.7658 -0.1883 2.5621 32145TIP3 H253010 9.762 7.216 4.598 -1.5700 -0.5675 -0.5506 32146TIP3 OH253011 0.192 2.107 11.079 0.2552 -0.2894 0.1353 32146TIP3 H153012 0.124 2.161 11.039 -0.5722 -0.5790 1.1338 32146TIP3 H253013 0.240 2.070 11.004 1.4416 2.4932 -0.6049 32147TIP3 OH253014 8.002 0.330 1.451 -0.0121 -0.0020 -0.0957 32147TIP3 H153015 8.072 0.324 1.516 0.6919 0.9712 -0.7230 32147TIP3 H253016 7.927 0.287 1.491 -0.0539 1.8471 1.9797 32148TIP3 OH253017 5.980 10.750 11.864 -0.3815 -0.2001 0.3173 32148TIP3 H153018 5.885 10.751 11.853 -0.4742 -1.6489 0.7139 32148TIP3 H253019 5.993 10.744 11.958 0.1638 1.4018 0.3741 32149TIP3 OH253020 8.879 9.936 9.034 0.7034 -0.0079 -0.2735 32149TIP3 H153021 8.798 9.899 9.067 0.6601 -0.0853 -0.4598 32149TIP3 H253022 8.869 9.934 8.938 0.4344 1.0710 -0.2781 32150TIP3 OH253023 9.732 9.504 12.684 -0.0975 0.0293 -0.2203 32150TIP3 H153024 9.814 9.551 12.674 0.3826 -0.7149 0.0966 32150TIP3 H253025 9.665 9.572 12.691 0.1760 0.6449 -2.8572 32151TIP3 OH253026 3.179 5.991 10.088 0.3364 0.2482 -0.2198 32151TIP3 H153027 3.161 5.899 10.071 -0.3821 0.1560 0.9621 32151TIP3 H253028 3.093 6.030 10.105 0.6714 1.0483 -0.2863 32152TIP3 OH253029 0.359 9.910 0.673 -0.5197 -0.2351 0.1672 32152TIP3 H153030 0.355 9.823 0.633 -0.5927 0.2693 -0.9768 32152TIP3 H253031 0.345 9.970 0.599 -0.1788 0.7502 0.8909 32153TIP3 OH253032 5.331 9.154 0.908 0.1412 0.2192 0.3590 32153TIP3 H153033 5.295 9.236 0.875 0.5126 0.8329 1.4638 32153TIP3 H253034 5.262 9.118 0.963 1.0242 1.2302 2.2064 32154TIP3 OH253035 10.043 6.202 1.644 -0.0526 -0.0955 0.3048 32154TIP3 H153036 9.958 6.213 1.601 0.7495 -0.0489 -1.3539 32154TIP3 H253037 10.083 6.127 1.600 1.8475 1.5124 -0.8727 32155TIP3 OH253038 3.570 7.225 1.230 -0.2479 0.5847 0.2060 32155TIP3 H153039 3.551 7.174 1.309 0.4839 0.9732 0.6378 32155TIP3 H253040 3.587 7.159 1.163 -0.9433 0.2524 0.3431 32156TIP3 OH253041 11.480 6.969 9.233 -0.5790 0.8138 0.1531 32156TIP3 H153042 11.469 7.049 9.182 -1.1925 -0.2734 -1.5031 32156TIP3 H253043 11.538 6.915 9.180 1.2842 0.7886 2.0617 32157TIP3 OH253044 8.342 3.993 11.005 -0.0349 0.0859 0.7482 32157TIP3 H153045 8.312 4.042 11.082 -3.8497 -0.8181 0.0193 32157TIP3 H253046 8.365 4.060 10.941 -0.4083 0.8714 1.4197 32158TIP3 OH253047 8.297 3.444 0.166 0.0632 -0.2516 0.0154 32158TIP3 H153048 8.202 3.446 0.167 0.0309 -0.9396 1.5943 32158TIP3 H253049 8.322 3.417 0.255 1.7657 1.2627 0.0642 32159TIP3 OH253050 4.741 10.533 2.416 0.2377 0.1696 0.3423 32159TIP3 H153051 4.767 10.623 2.397 -0.1437 0.1982 -0.0779 32159TIP3 H253052 4.774 10.482 2.341 -1.0165 0.2332 -0.2836 32160TIP3 OH253053 6.592 3.837 10.386 -0.4860 0.0820 -0.1103 32160TIP3 H153054 6.651 3.765 10.363 1.2795 1.5533 -0.4208 32160TIP3 H253055 6.625 3.912 10.337 -2.0418 1.2185 0.4833 32161TIP3 OH253056 6.838 0.598 13.320 0.4085 0.2021 0.6024 32161TIP3 H153057 6.823 0.565 13.409 -1.0917 0.8716 0.6349 32161TIP3 H253058 6.810 0.526 13.263 -2.4213 1.0962 0.6791 32162TIP3 OH253059 4.164 4.972 12.421 0.9607 -0.4531 0.1584 32162TIP3 H153060 4.090 4.919 12.389 0.5715 0.1742 0.0021 32162TIP3 H253061 4.238 4.944 12.367 0.5191 -0.0894 -0.6510 32163TIP3 OH253062 9.660 0.755 11.441 0.5035 -0.2632 0.3620 32163TIP3 H153063 9.716 0.701 11.497 2.5016 1.7318 0.4175 32163TIP3 H253064 9.712 0.768 11.362 -1.2324 -0.9273 -0.9365 32164TIP3 OH253065 9.479 6.256 11.867 0.1960 0.0276 -0.1586 32164TIP3 H153066 9.560 6.216 11.836 -0.1105 -1.1471 0.4908 32164TIP3 H253067 9.498 6.282 11.958 0.8014 2.6119 -0.9367 32165TIP3 OH253068 5.580 1.345 9.790 -0.5960 0.5105 -0.0208 32165TIP3 H153069 5.571 1.440 9.792 -0.8440 0.4866 0.1648 32165TIP3 H253070 5.503 1.314 9.743 0.6218 0.5157 -2.1458 32166TIP3 OH253071 10.344 5.553 4.897 0.7973 -0.3151 0.0828 32166TIP3 H153072 10.312 5.572 4.985 1.9224 -0.1563 0.4774 32166TIP3 H253073 10.355 5.458 4.895 0.5272 -0.3453 0.0272 32167TIP3 OH253074 6.220 11.358 11.926 0.2997 -1.0696 0.1679 32167TIP3 H153075 6.252 11.268 11.935 -1.2897 -1.7092 -0.2284 32167TIP3 H253076 6.143 11.350 11.870 -1.2004 0.2198 1.9231 32168TIP3 OH253077 9.566 2.361 12.891 0.2462 0.0297 -0.0223 32168TIP3 H153078 9.472 2.381 12.887 0.1420 0.3611 2.5627 32168TIP3 H253079 9.587 2.362 12.985 3.2932 2.0675 -0.5907 32169TIP3 OH253080 4.850 7.191 2.666 0.2922 -0.0986 0.3108 32169TIP3 H153081 4.924 7.226 2.715 -0.7784 0.0713 1.8978 32169TIP3 H253082 4.857 7.232 2.579 1.4595 0.7104 0.7558 32170TIP3 OH253083 5.930 6.591 2.807 0.3582 -0.1566 0.3878 32170TIP3 H153084 5.942 6.499 2.833 0.8281 -1.0826 -2.6648 32170TIP3 H253085 6.013 6.615 2.767 -1.0913 0.1144 -2.7075 32171TIP3 OH253086 2.166 0.958 1.528 0.1813 0.3169 0.4013 32171TIP3 H153087 2.083 0.961 1.481 0.3201 -0.9940 0.0333 32171TIP3 H253088 2.200 1.047 1.522 0.0951 0.2515 -1.8410 32172TIP3 OH253089 7.496 6.466 2.611 -0.1676 -0.7787 1.3718 32172TIP3 H153090 7.576 6.501 2.573 -0.7812 -1.0596 -0.2720 32172TIP3 H253091 7.522 6.434 2.697 1.2769 -0.0535 1.2289 32173TIP3 OH253092 2.061 1.067 10.109 0.1688 0.3570 -0.0445 32173TIP3 H153093 2.116 1.013 10.053 0.0959 0.7359 -0.4813 32173TIP3 H253094 2.093 1.049 10.198 -0.5965 -1.2702 -0.0635 32174TIP3 OH253095 9.541 7.620 2.270 0.0576 0.0450 -0.3069 32174TIP3 H153096 9.530 7.600 2.177 0.1767 -0.7389 -0.1622 32174TIP3 H253097 9.635 7.626 2.282 0.0306 0.4963 -0.2995 32175TIP3 OH253098 2.107 4.901 12.995 0.2007 -0.2548 -0.3652 32175TIP3 H153099 2.197 4.902 13.027 -0.8118 1.1854 2.9160 32175TIP3 H253100 2.075 4.990 13.010 -2.3409 -1.2220 0.5206 32176TIP3 OH253101 4.077 4.987 2.980 -0.5568 -0.0727 -0.2216 32176TIP3 H153102 4.016 5.021 2.914 -2.1924 -0.0961 1.2044 32176TIP3 H253103 4.119 5.065 3.017 -1.5354 0.1539 0.4502 32177TIP3 OH253104 3.695 2.598 1.865 0.0429 -0.1541 0.2967 32177TIP3 H153105 3.727 2.639 1.785 -0.9005 0.7771 0.3663 32177TIP3 H253106 3.746 2.639 1.935 0.1454 -0.2006 0.2492 32178TIP3 OH253107 6.748 4.750 4.234 0.3606 0.5971 -0.6569 32178TIP3 H153108 6.698 4.828 4.208 0.5419 0.3286 -1.9002 32178TIP3 H253109 6.836 4.765 4.199 0.5851 0.1481 -0.2977 32179TIP3 OH253110 2.722 9.244 1.527 -0.1526 -0.3759 0.0342 32179TIP3 H153111 2.633 9.278 1.539 0.2763 0.9017 -0.2797 32179TIP3 H253112 2.712 9.172 1.464 -1.0740 -0.8346 0.6824 32180TIP3 OH253113 5.389 9.771 3.749 0.6809 0.0222 0.5305 32180TIP3 H153114 5.379 9.860 3.783 0.8121 0.2571 -0.0340 32180TIP3 H253115 5.482 9.752 3.760 0.5968 -0.1557 0.9239 32181TIP3 OH253116 3.983 9.802 1.266 -0.5977 0.1717 0.6334 32181TIP3 H153117 3.929 9.723 1.261 0.3579 -0.4715 0.1902 32181TIP3 H253118 4.062 9.773 1.312 -0.4788 1.0156 0.9656 32182TIP3 OH253119 10.363 3.133 2.570 -0.1244 0.0699 0.6558 32182TIP3 H153120 10.433 3.084 2.526 0.0617 1.0897 -0.2291 32182TIP3 H253121 10.296 3.068 2.587 -0.7890 -0.1935 -2.3772 32183TIP3 OH253122 0.155 8.715 10.329 -0.3566 -0.2404 -0.0952 32183TIP3 H153123 0.155 8.619 10.329 1.2819 -0.3271 2.4856 32183TIP3 H253124 0.087 8.739 10.392 -1.3271 0.3800 -1.3291 32184TIP3 OH253125 8.955 10.034 3.449 -0.6437 0.3283 0.3717 32184TIP3 H153126 9.005 9.956 3.475 -1.1402 -0.0548 0.1997 32184TIP3 H253127 8.981 10.050 3.358 2.1598 2.5012 1.4233 32185TIP3 OH253128 3.577 7.455 13.364 -0.5725 -0.1661 0.0201 32185TIP3 H153129 3.643 7.448 13.434 0.5837 0.1887 -0.9993 32185TIP3 H253130 3.523 7.529 13.390 -0.0750 0.0422 0.4923 32186TIP3 OH253131 3.240 8.708 0.542 0.4299 -0.1861 0.2615 32186TIP3 H153132 3.258 8.708 0.636 0.0384 -0.1414 0.3372 32186TIP3 H253133 3.153 8.669 0.535 1.1303 -1.7543 -0.2082 32187TIP3 OH253134 10.749 2.935 9.664 0.1183 -0.0642 -0.2862 32187TIP3 H153135 10.675 2.954 9.722 -1.5339 0.1174 -2.3311 32187TIP3 H253136 10.806 3.011 9.672 -0.9045 0.7028 -0.1504 32188TIP3 OH253137 8.488 3.127 2.297 -0.0193 -0.1231 0.2606 32188TIP3 H153138 8.567 3.077 2.280 0.0650 -0.1179 0.6243 32188TIP3 H253139 8.453 3.148 2.210 0.5926 0.2142 0.0864 32189TIP3 OH253140 11.537 9.259 10.359 -0.1042 0.0738 0.2630 32189TIP3 H153141 11.479 9.186 10.336 3.1609 -2.3974 -0.8752 32189TIP3 H253142 11.544 9.256 10.454 -0.5371 -0.6530 0.2749 32190TIP3 OH253143 9.165 2.939 3.730 0.7478 0.1677 -0.4407 32190TIP3 H153144 9.204 2.937 3.643 0.2619 1.3686 -0.7037 32190TIP3 H253145 9.188 2.854 3.769 -0.5994 -1.2112 -2.4261 32191TIP3 OH253146 4.853 8.206 4.531 -0.4467 -0.4770 -0.9693 32191TIP3 H153147 4.890 8.137 4.587 0.6265 -0.2476 -1.3734 32191TIP3 H253148 4.767 8.224 4.568 0.2299 -0.3482 0.5956 32192TIP3 OH253149 1.999 1.878 2.217 0.6277 -0.1860 -0.4415 32192TIP3 H153150 2.081 1.912 2.182 -0.0297 -1.5194 -3.5613 32192TIP3 H253151 2.025 1.827 2.294 2.3295 1.7228 0.3368 32193TIP3 OH253152 8.458 1.030 10.641 0.0062 0.2485 0.4388 32193TIP3 H153153 8.452 0.954 10.699 -0.5840 -1.0123 -1.1993 32193TIP3 H253154 8.394 1.092 10.676 -0.6958 -0.6932 0.8545 32194TIP3 OH253155 0.295 1.942 3.816 -0.2779 0.0609 -0.4336 32194TIP3 H153156 0.331 2.030 3.828 1.3819 -0.3884 -1.7342 32194TIP3 H253157 0.237 1.950 3.741 -0.8760 0.2258 0.0366 32195TIP3 OH253158 2.533 9.638 10.704 0.5098 0.0163 -0.0465 32195TIP3 H153159 2.597 9.587 10.655 2.1897 0.8865 1.1647 32195TIP3 H253160 2.452 9.630 10.652 1.0911 -2.5326 -0.7163 32196TIP3 OH253161 3.515 5.309 11.959 -0.0772 -0.6888 0.5745 32196TIP3 H153162 3.536 5.245 11.891 -1.4951 -1.3963 0.7584 32196TIP3 H253163 3.599 5.346 11.985 0.4469 0.1470 -2.0626 32197TIP3 OH253164 8.409 8.969 12.376 0.2362 0.2831 0.1335 32197TIP3 H153165 8.493 9.013 12.392 -0.4243 1.4949 0.3607 32197TIP3 H253166 8.432 8.876 12.371 1.6256 0.6102 -0.0548 32198TIP3 OH253167 11.551 1.818 2.973 0.4950 0.5818 0.2256 32198TIP3 H153168 11.564 1.908 2.944 0.3597 0.5224 -0.0161 32198TIP3 H253169 11.576 1.765 2.898 0.0887 0.4322 0.1988 32199TIP3 OH253170 10.071 1.557 2.073 -0.0043 -0.7368 -0.4283 32199TIP3 H153171 10.114 1.642 2.080 -2.2480 0.3998 0.6928 32199TIP3 H253172 10.024 1.561 1.989 -1.0784 -0.3403 0.1714 32200TIP3 OH253173 9.910 7.915 10.974 -0.0446 -1.0501 -0.0395 32200TIP3 H153174 9.955 7.956 11.048 -0.5182 -0.1362 -0.2473 32200TIP3 H253175 9.911 7.821 10.995 0.5721 -0.8891 0.7068 32201TIP3 OH253176 7.051 2.589 2.073 -0.4916 -0.2103 0.2726 32201TIP3 H153177 7.055 2.563 2.165 -0.5952 -0.6689 0.1478 32201TIP3 H253178 6.967 2.557 2.042 -2.3915 3.4971 1.0815 32202TIP3 OH253179 6.721 10.232 0.110 0.3288 -0.6737 0.2043 32202TIP3 H153180 6.714 10.296 0.181 -1.3392 -0.8216 0.2256 32202TIP3 H253181 6.644 10.176 0.121 -0.4810 -0.1701 -2.1988 32203TIP3 OH253182 7.661 11.590 10.142 0.3012 -0.3700 0.5511 32203TIP3 H153183 7.706 11.506 10.155 -1.7024 -2.0310 -2.0863 32203TIP3 H253184 7.716 11.637 10.080 0.0277 -1.0044 -0.1851 32204TIP3 OH253185 11.330 0.688 2.074 -0.1925 -0.3013 0.2473 32204TIP3 H153186 11.275 0.627 2.124 -1.7869 1.3919 0.6670 32204TIP3 H253187 11.322 0.771 2.121 -0.9951 1.1401 -2.2513 32205TIP3 OH253188 9.406 10.442 12.336 -0.3819 -0.3825 0.2134 32205TIP3 H153189 9.429 10.534 12.350 -1.0149 -0.1583 -0.1798 32205TIP3 H253190 9.486 10.402 12.302 0.1733 -0.1882 1.2669 32206TIP3 OH253191 10.050 7.387 4.525 0.0665 -0.1602 0.3170 32206TIP3 H153192 10.122 7.450 4.522 -0.9962 1.0495 -0.9130 32206TIP3 H253193 10.092 7.304 4.548 2.0100 0.2860 -1.3807 32207TIP3 OH253194 9.737 8.071 3.413 -0.1402 0.3377 -0.1710 32207TIP3 H153195 9.660 8.035 3.457 -0.1650 0.4674 -0.1071 32207TIP3 H253196 9.786 7.995 3.384 -0.0965 0.2516 0.1286 32208TIP3 OH253197 11.241 1.968 0.983 -0.6618 -0.6088 0.2379 32208TIP3 H153198 11.170 1.955 0.920 -1.5597 -1.1115 1.3191 32208TIP3 H253199 11.228 2.056 1.017 0.2971 -0.0288 -0.8221 32209TIP3 OH253200 3.124 9.258 3.008 0.0913 -0.6165 0.0401 32209TIP3 H153201 3.126 9.263 2.913 -1.2047 -0.5326 0.0091 32209TIP3 H253202 3.043 9.213 3.028 0.9330 -1.7383 1.0787 32210TIP3 OH253203 9.312 10.778 2.576 -0.0230 0.3838 -0.4552 32210TIP3 H153204 9.307 10.824 2.660 -0.0117 1.0528 -0.8108 32210TIP3 H253205 9.275 10.692 2.594 -2.0945 1.2417 -0.2632 32211TIP3 OH253206 0.463 2.493 5.220 -0.2750 0.0438 0.4365 32211TIP3 H153207 0.375 2.524 5.240 -0.5876 -1.1416 1.0164 32211TIP3 H253208 0.503 2.563 5.169 -0.9403 1.3426 1.6476 32212TIP3 OH253209 8.143 10.060 12.337 -0.0529 -1.0292 0.3595 32212TIP3 H153210 8.187 9.977 12.315 -0.8545 -1.8458 1.6883 32212TIP3 H253211 8.156 10.069 12.431 -1.0341 -0.2681 0.4302 32213TIP3 OH253212 10.459 9.389 3.320 0.0932 0.3472 0.4672 32213TIP3 H153213 10.389 9.405 3.257 -0.7380 0.0007 1.2828 32213TIP3 H253214 10.520 9.462 3.308 1.0588 -0.7609 -2.1734 32214TIP3 OH253215 9.066 10.184 2.654 0.0408 -0.1571 0.1522 32214TIP3 H153216 8.982 10.218 2.686 0.4966 0.4835 0.7070 32214TIP3 H253217 9.096 10.251 2.592 -0.2773 -0.8261 -0.7472 32215TIP3 OH253218 6.086 7.443 2.572 0.3999 -0.4073 1.0132 32215TIP3 H153219 6.018 7.487 2.623 0.1884 0.5894 -0.0902 32215TIP3 H253220 6.139 7.514 2.536 0.3330 -1.0496 -0.4318 32216TIP3 OH253221 1.319 3.975 2.730 0.2751 0.3644 0.2181 32216TIP3 H153222 1.400 3.957 2.683 0.5781 1.8377 0.1424 32216TIP3 H253223 1.306 3.898 2.786 1.6577 0.0619 0.1569 32217TIP3 OH253224 8.414 4.575 10.802 0.0609 0.2433 0.2528 32217TIP3 H153225 8.369 4.533 10.728 -0.6599 -0.5711 1.1206 32217TIP3 H253226 8.407 4.669 10.784 -2.9841 0.2300 0.8392 32218TIP3 OH253227 9.846 5.118 2.910 -0.1832 -0.3578 0.6663 32218TIP3 H153228 9.854 5.043 2.850 1.8518 0.8674 -0.7165 32218TIP3 H253229 9.879 5.085 2.993 2.7743 -0.5262 -0.4482 32219TIP3 OH253230 6.473 9.848 2.621 -0.3386 0.6493 0.6171 32219TIP3 H153231 6.511 9.783 2.680 0.5274 -0.1136 -0.7250 32219TIP3 H253232 6.391 9.874 2.664 -0.5956 -1.1353 1.3205 32220TIP3 OH253233 1.514 6.346 13.211 -0.0488 -0.1739 -0.2755 32220TIP3 H153234 1.420 6.333 13.195 -0.3904 0.9872 0.6712 32220TIP3 H253235 1.537 6.423 13.159 -0.4153 1.5921 2.0375 32221TIP3 OH253236 5.299 8.877 13.546 -0.1166 0.1510 0.0098 32221TIP3 H153237 5.321 8.891 13.454 0.0321 0.3758 0.0785 32221TIP3 H253238 5.381 8.893 13.593 -0.0796 -0.4110 0.1415 32222TIP3 OH253239 2.552 1.050 8.638 0.7002 -0.4110 -0.4470 32222TIP3 H153240 2.474 1.000 8.613 -0.7256 1.7493 -0.6092 32222TIP3 H253241 2.611 1.041 8.563 0.4425 -1.6869 -0.5238 32223TIP3 OH253242 11.246 8.401 10.439 0.0370 -0.7327 0.3041 32223TIP3 H153243 11.256 8.318 10.393 0.4818 -0.9437 0.7665 32223TIP3 H253244 11.152 8.415 10.444 -0.0786 -1.6351 0.9481 32224TIP3 OH253245 4.111 7.357 0.629 0.3632 0.3312 -0.4165 32224TIP3 H153246 4.122 7.330 0.720 1.0376 -0.7830 -0.8094 32224TIP3 H253247 4.123 7.277 0.578 -1.5077 0.6277 -1.4134 32225TIP3 OH253248 1.264 0.091 11.707 0.0355 0.0498 0.1997 32225TIP3 H153249 1.203 0.165 11.709 1.0372 0.9697 -1.2021 32225TIP3 H253250 1.338 0.123 11.655 0.5224 -1.9362 -0.4036 32226TIP3 OH253251 7.090 6.808 3.296 0.1181 0.5935 -0.5813 32226TIP3 H153252 7.071 6.804 3.389 1.3120 0.4494 -0.3311 32226TIP3 H253253 7.043 6.734 3.258 -1.0114 1.1135 -0.2223 32227TIP3 OH253254 5.665 10.855 13.597 -0.0715 0.1071 0.1911 32227TIP3 H153255 5.571 10.873 13.604 -0.2455 -0.8295 0.4402 32227TIP3 H253256 5.690 10.891 13.512 -0.7836 -0.1562 -0.1386 32228TIP3 OH253257 9.630 2.765 12.356 0.1365 -0.2488 -0.3834 32228TIP3 H153258 9.690 2.716 12.412 0.2323 0.5757 0.2535 32228TIP3 H253259 9.568 2.700 12.325 -0.1576 -0.6668 1.0038 32229TIP3 OH253260 4.986 4.747 1.566 -0.0372 0.0106 0.3239 32229TIP3 H153261 4.920 4.776 1.503 0.3063 0.0607 -0.0159 32229TIP3 H253262 5.026 4.670 1.526 0.1150 -0.0183 0.5270 32230TIP3 OH253263 0.425 8.326 4.710 0.1781 -0.1777 0.2401 32230TIP3 H153264 0.518 8.321 4.733 0.2121 0.3893 0.2467 32230TIP3 H253265 0.404 8.419 4.716 -0.2412 -0.2288 -0.3557 32231TIP3 OH253266 8.347 5.328 1.861 0.6119 0.0382 0.0185 32231TIP3 H153267 8.361 5.257 1.924 -0.7301 -1.7959 -1.6167 32231TIP3 H253268 8.254 5.321 1.837 0.0853 3.1771 0.6853 32232TIP3 OH253269 0.126 8.102 0.281 -0.3258 0.1694 -0.4676 32232TIP3 H153270 0.146 8.041 0.209 -2.4409 1.0406 -1.9133 32232TIP3 H253271 0.049 8.064 0.323 0.8192 -0.2579 1.3175 32233TIP3 OH253272 11.153 8.503 0.199 0.2069 0.0962 -0.8965 32233TIP3 H153273 11.162 8.469 0.110 -0.2111 0.9574 -1.2848 32233TIP3 H253274 11.241 8.528 0.225 0.2797 0.1629 -1.2063 32234TIP3 OH253275 10.042 0.304 2.038 -0.5469 0.2063 -0.2317 32234TIP3 H153276 10.015 0.385 2.082 -2.3294 0.3345 -1.4568 32234TIP3 H253277 9.960 0.265 2.008 0.4379 -1.0002 -1.4746 32235TIP3 OH253278 8.756 6.245 1.621 -0.0584 0.0464 -0.0794 32235TIP3 H153279 8.791 6.332 1.603 -0.0379 -0.3444 -2.1571 32235TIP3 H253280 8.806 6.215 1.697 1.6275 0.9097 -0.7915 32236TIP3 OH253281 4.440 9.513 11.610 0.6543 -0.1409 0.6833 32236TIP3 H153282 4.521 9.563 11.622 0.5349 0.1629 0.2395 32236TIP3 H253283 4.459 9.453 11.537 0.3751 0.1660 0.3507 32237TIP3 OH253284 1.322 9.888 1.729 -0.2294 0.3225 -0.2243 32237TIP3 H153285 1.373 9.825 1.781 1.6571 2.3729 0.5619 32237TIP3 H253286 1.289 9.951 1.792 -0.3503 1.2626 -1.1980 32238TIP3 OH253287 6.870 0.315 12.614 -0.2545 -0.6611 -0.2725 32238TIP3 H153288 6.860 0.248 12.547 -0.7011 0.3892 -1.3025 32238TIP3 H253289 6.820 0.390 12.580 -0.1761 0.0246 1.0609 32239TIP3 OH253290 0.215 7.486 9.545 -0.2022 -0.2597 -0.2154 32239TIP3 H153291 0.269 7.490 9.624 -1.2691 0.5203 0.4867 32239TIP3 H253292 0.151 7.418 9.563 -0.6841 0.1795 -0.2580 32240TIP3 OH253293 4.618 8.666 12.069 -0.1517 0.2014 -0.4802 32240TIP3 H153294 4.551 8.609 12.030 1.0704 -0.2610 -2.0205 32240TIP3 H253295 4.615 8.746 12.015 -1.2156 1.2753 1.0863 32241TIP3 OH253296 1.660 6.761 12.607 0.2317 0.1648 -0.7778 32241TIP3 H153297 1.578 6.721 12.578 0.4565 -0.4708 -0.5646 32241TIP3 H253298 1.682 6.714 12.687 0.4936 0.7466 -0.5028 32242TIP3 OH253299 2.460 9.195 11.093 0.1814 -0.9444 -0.0185 32242TIP3 H153300 2.522 9.243 11.148 -0.6657 -1.3319 1.3345 32242TIP3 H253301 2.379 9.196 11.143 -0.7967 -0.8227 -1.5517 32243TIP3 OH253302 4.548 9.299 9.669 0.5651 -0.2466 0.1294 32243TIP3 H153303 4.509 9.219 9.631 0.2491 -0.1548 0.2601 32243TIP3 H253304 4.475 9.359 9.678 1.0706 0.7274 -1.6486 32244TIP3 OH253305 10.735 1.137 3.848 0.0857 0.3281 -0.1657 32244TIP3 H153306 10.742 1.064 3.910 0.7903 0.8546 0.3971 32244TIP3 H253307 10.654 1.121 3.800 0.3109 -0.9039 -0.1582 32245TIP3 OH253308 4.463 0.810 12.229 -0.1171 0.4533 -0.5503 32245TIP3 H153309 4.490 0.719 12.220 -0.3104 0.5187 -1.9181 32245TIP3 H253310 4.540 0.854 12.265 -0.0614 -0.2553 0.2366 32246TIP3 OH253311 2.746 9.791 4.383 0.3725 -0.1688 -0.3670 32246TIP3 H153312 2.656 9.767 4.404 0.3838 -0.4572 -0.6451 32246TIP3 H253313 2.798 9.751 4.452 0.3627 -0.7018 -0.6590 32247TIP3 OH253314 11.338 11.305 4.645 -0.5287 0.6277 -0.5707 32247TIP3 H153315 11.251 11.311 4.686 0.5891 -0.4449 2.2021 32247TIP3 H253316 11.385 11.381 4.679 0.5453 -0.4790 0.4783 32248TIP3 OH253317 10.501 1.069 3.681 -0.3174 0.0800 -0.3054 32248TIP3 H153318 10.453 0.992 3.711 -1.9292 0.8716 -0.7542 32248TIP3 H253319 10.539 1.042 3.597 -0.1040 -0.4935 -0.0309 32249TIP3 OH253320 3.029 10.781 12.743 -0.0484 -0.1724 -0.0798 32249TIP3 H153321 2.947 10.736 12.764 0.7952 -2.2285 -0.8696 32249TIP3 H253322 3.082 10.714 12.699 1.1277 1.7689 -1.8014 32250TIP3 OH253323 6.669 0.945 11.687 0.6136 -0.2374 -0.4065 32250TIP3 H153324 6.580 0.919 11.708 0.5480 0.3400 0.0591 32250TIP3 H253325 6.724 0.874 11.719 0.2740 -1.0693 -1.5676 32251TIP3 OH253326 8.687 11.628 1.299 0.3073 0.2744 0.5422 32251TIP3 H153327 8.660 11.537 1.307 1.1558 0.0972 1.4240 32251TIP3 H253328 8.741 11.645 1.376 -0.8886 1.8995 1.0744 32252TIP3 OH253329 9.095 1.022 0.929 0.1021 -0.0143 0.1427 32252TIP3 H153330 9.005 1.023 0.963 -0.1281 -0.5810 -0.4437 32252TIP3 H253331 9.149 1.032 1.007 -0.4873 1.4748 0.4019 32253TIP3 OH253332 8.817 8.192 10.910 0.6520 0.0017 -0.0680 32253TIP3 H153333 8.873 8.160 10.981 1.0684 -2.7663 -1.4976 32253TIP3 H253334 8.746 8.128 10.906 -0.8176 1.5986 -0.4608 32254TIP3 OH253335 7.060 6.372 4.584 0.3896 0.3546 0.3957 32254TIP3 H153336 6.991 6.365 4.649 -0.8474 -0.3933 -0.9340 32254TIP3 H253337 7.129 6.313 4.616 0.5180 1.2414 1.8181 32255TIP3 OH253338 3.497 5.936 12.197 -0.1195 0.6478 -0.6684 32255TIP3 H153339 3.490 5.855 12.248 -1.2222 1.2858 0.2522 32255TIP3 H253340 3.570 5.921 12.137 -0.3349 -1.0499 -0.5591 32256TIP3 OH253341 10.418 1.354 2.521 -0.0066 0.2752 0.2629 32256TIP3 H153342 10.410 1.381 2.429 -1.6296 0.9743 0.5738 32256TIP3 H253343 10.499 1.396 2.551 -0.2202 1.2555 -0.4714 32257TIP3 OH253344 5.756 10.966 13.383 0.4651 0.2106 0.1940 32257TIP3 H153345 5.772 10.958 13.289 1.3075 -2.8932 0.4901 32257TIP3 H253346 5.840 10.997 13.419 1.2694 -1.8003 0.1910 32258TIP3 OH253347 7.034 8.550 13.183 0.0246 0.0644 -0.3843 32258TIP3 H153348 7.049 8.642 13.204 0.0125 0.0667 -0.3868 32258TIP3 H253349 7.121 8.511 13.185 0.2602 0.4302 -2.0844 32259TIP3 OH253350 4.216 11.201 0.186 0.1631 -0.0918 -0.2910 32259TIP3 H153351 4.297 11.158 0.160 -0.6120 -1.7082 -0.1686 32259TIP3 H253352 4.223 11.210 0.281 -0.3962 -1.6657 -0.0554 32260TIP3 OH253353 8.612 8.850 0.941 0.3932 -0.1267 0.3142 32260TIP3 H153354 8.679 8.781 0.943 1.1200 0.4940 -0.9710 32260TIP3 H253355 8.662 8.931 0.954 -0.1468 0.3184 -0.3422 32261TIP3 OH253356 3.003 7.992 -0.012 0.2298 -0.3157 -0.0209 32261TIP3 H153357 2.998 8.056 0.059 -0.7677 1.0722 -1.2938 32261TIP3 H253358 3.019 7.908 0.033 -0.4792 0.4940 1.8405 32262TIP3 OH253359 0.025 4.496 11.928 0.2881 -0.2912 -0.9626 32262TIP3 H153360 0.101 4.516 11.983 0.5561 -1.5008 -0.8463 32262TIP3 H253361 0.016 4.400 11.935 -2.2392 -0.0535 0.3323 32263TIP3 OH253362 1.273 0.833 1.550 -0.3770 -0.5386 -0.2096 32263TIP3 H153363 1.253 0.774 1.478 1.4300 1.3699 -2.4205 32263TIP3 H253364 1.368 0.836 1.553 -0.4167 1.1596 0.7543 32264TIP3 OH253365 11.073 0.771 11.777 0.0326 -0.0527 -0.7016 32264TIP3 H153366 11.034 0.690 11.810 -0.7314 0.7054 0.3122 32264TIP3 H253367 11.147 0.788 11.836 -0.1460 0.2782 -0.5730 32265TIP3 OH253368 5.837 7.924 10.878 -0.1242 0.2853 -0.2495 32265TIP3 H153369 5.773 7.987 10.911 -0.0743 0.1840 0.0431 32265TIP3 H253370 5.791 7.840 10.880 -0.1824 0.3045 -0.6151 32266TIP3 OH253371 7.826 8.215 2.221 0.3768 0.0053 -0.2531 32266TIP3 H153372 7.873 8.137 2.192 1.2102 -0.6951 2.6028 32266TIP3 H253373 7.840 8.217 2.316 -0.2005 3.2649 -0.1208 32267TIP3 OH253374 8.459 3.743 2.780 -0.5856 0.1435 -0.0968 32267TIP3 H153375 8.543 3.742 2.825 0.8053 1.8092 -2.4405 32267TIP3 H253376 8.442 3.836 2.763 -1.5723 -0.3263 -1.9723 32268TIP3 OH253377 0.964 6.902 3.990 -0.0575 0.2269 0.0810 32268TIP3 H153378 1.030 6.968 3.966 -1.0644 1.6847 1.1108 32268TIP3 H253379 0.887 6.927 3.939 -0.3467 -0.3739 0.2252 32269TIP3 OH253380 7.265 3.358 5.368 0.6831 -0.0321 0.1859 32269TIP3 H153381 7.341 3.345 5.313 0.2482 -2.0918 -0.0247 32269TIP3 H253382 7.198 3.300 5.331 0.2604 -1.2341 2.5794 32270TIP3 OH253383 2.412 5.105 0.873 0.3419 -0.1142 -0.9197 32270TIP3 H153384 2.320 5.126 0.858 0.2984 1.2287 0.9334 32270TIP3 H253385 2.460 5.185 0.853 1.1231 -0.7313 -1.6436 32271TIP3 OH253386 9.711 11.031 1.781 0.1263 -0.2482 0.1747 32271TIP3 H153387 9.691 10.949 1.736 1.4470 -1.5439 1.8706 32271TIP3 H253388 9.659 11.028 1.861 0.9175 0.1059 0.7151 32272TIP3 OH253389 9.227 6.185 13.474 -0.5368 0.2690 -0.2821 32272TIP3 H153390 9.147 6.209 13.428 -0.3653 0.7593 -0.3227 32272TIP3 H253391 9.197 6.137 13.551 -0.8197 -0.7053 -0.9801 32273TIP3 OH253392 3.596 9.814 0.630 0.2974 0.3973 0.2349 32273TIP3 H153393 3.641 9.749 0.576 -0.8061 1.6169 -2.2633 32273TIP3 H253394 3.666 9.863 0.673 1.1600 -1.6548 1.2988 32274TIP3 OH253395 11.025 0.849 1.341 0.3090 0.4118 -0.4458 32274TIP3 H153396 11.097 0.910 1.353 0.3981 -0.1508 2.5385 32274TIP3 H253397 11.024 0.796 1.420 -0.7818 -2.4373 -2.1941 32275TIP3 OH253398 10.411 6.225 10.305 -0.4429 -0.1867 -0.5747 32275TIP3 H153399 10.484 6.280 10.333 -1.8553 2.1426 -1.1786 32275TIP3 H253400 10.449 6.168 10.239 1.1449 -0.1382 0.2284 32276TIP3 OH253401 6.110 0.344 3.628 0.1704 0.4865 -0.0832 32276TIP3 H153402 6.197 0.342 3.589 0.7974 -0.6764 1.2678 32276TIP3 H253403 6.122 0.390 3.712 0.1022 -1.9136 1.3344 32277TIP3 OH253404 2.068 6.807 12.659 -0.5800 0.0003 -0.3451 32277TIP3 H153405 2.110 6.724 12.637 0.7565 0.9107 -1.3698 32277TIP3 H253406 2.115 6.838 12.737 0.8329 1.0842 -1.5701 32278TIP3 OH253407 7.278 11.360 11.925 0.5130 0.6980 -0.3166 32278TIP3 H153408 7.333 11.296 11.881 0.6839 0.0203 0.8429 32278TIP3 H253409 7.260 11.426 11.859 -0.7549 -1.1885 -1.9938 32279TIP3 OH253410 8.350 9.012 1.835 -0.4579 -0.1490 0.5366 32279TIP3 H153411 8.398 9.085 1.796 -0.1390 0.6074 2.2666 32279TIP3 H253412 8.268 9.052 1.864 -0.3914 -0.5416 1.2538 32280TIP3 OH253413 3.060 10.837 10.927 0.4732 -0.2670 -0.8368 32280TIP3 H153414 2.984 10.810 10.876 -2.3765 2.2513 1.6769 32280TIP3 H253415 3.103 10.903 10.874 -1.6032 1.2860 -0.6961 32281TIP3 OH253416 3.283 6.215 10.243 -0.2892 0.5172 0.4475 32281TIP3 H153417 3.222 6.289 10.249 -1.6310 -0.3267 -1.6782 32281TIP3 H253418 3.232 6.146 10.202 0.9563 -1.6109 2.2536 32282TIP3 OH253419 4.800 1.639 13.176 -0.2705 -0.6331 -0.1680 32282TIP3 H153420 4.790 1.560 13.122 2.2428 0.9210 -3.2594 32282TIP3 H253421 4.889 1.669 13.157 -1.4907 3.6030 -0.1683 32283TIP3 OH253422 11.515 4.516 0.551 0.4251 -0.0142 -0.4093 32283TIP3 H153423 11.457 4.520 0.627 4.4562 0.5348 3.0161 32283TIP3 H253424 11.566 4.436 0.564 2.2551 0.8781 -1.6464 32284TIP3 OH253425 5.691 9.515 13.545 0.8232 -0.3549 -0.7354 32284TIP3 H153426 5.772 9.535 13.498 -0.5805 1.5583 -2.5874 32284TIP3 H253427 5.674 9.593 13.598 0.5481 -1.0402 0.2107 32285TIP3 OH253428 10.798 8.688 8.836 -0.1647 0.2943 -0.1341 32285TIP3 H153429 10.806 8.617 8.773 -2.6142 -0.7062 0.5820 32285TIP3 H253430 10.783 8.766 8.783 1.7338 0.2037 -0.8882 32286TIP3 OH253431 5.458 0.007 2.075 -0.0065 -0.1455 0.1531 32286TIP3 H153432 5.537 0.052 2.105 -0.5581 0.8581 0.1135 32286TIP3 H253433 5.480 -0.021 1.986 -0.3063 1.7484 -0.5678 32287TIP3 OH253434 11.583 10.585 3.359 0.0280 0.2743 -0.3215 32287TIP3 H153435 11.619 10.570 3.447 -1.6510 -2.4042 0.0354 32287TIP3 H253436 11.518 10.654 3.371 0.7832 0.9079 0.2297 32288TIP3 OH253437 9.540 2.454 3.813 0.0774 0.2949 -0.4043 32288TIP3 H153438 9.494 2.369 3.812 0.9035 -0.1806 0.4535 32288TIP3 H253439 9.469 2.519 3.815 -0.5754 -0.3544 -1.5403 32289TIP3 OH253440 4.259 5.264 4.970 -0.1576 0.3275 0.1699 32289TIP3 H153441 4.281 5.347 5.013 0.4518 -0.5418 1.6112 32289TIP3 H253442 4.340 5.213 4.972 -0.0252 0.3176 -2.2993 32290TIP3 OH253443 4.966 11.063 13.577 -0.3899 0.7398 0.2022 32290TIP3 H153444 4.901 11.057 13.507 -1.1599 -0.1692 0.9688 32290TIP3 H253445 4.924 11.115 13.645 -1.0856 -1.3370 1.4602 32291TIP3 OH253446 9.502 7.145 11.086 0.0046 -0.1909 0.1626 32291TIP3 H153447 9.520 7.162 10.993 0.9502 -0.6471 0.2476 32291TIP3 H253448 9.422 7.093 11.086 0.2126 -0.5232 -0.4323 32292TIP3 OH253449 4.556 4.537 12.106 -0.3235 -0.6325 -0.2320 32292TIP3 H153450 4.536 4.597 12.035 -0.9699 -0.7730 -0.1742 32292TIP3 H253451 4.631 4.576 12.150 -1.4963 0.8053 0.5749 32293TIP3 OH253452 7.974 6.744 11.092 -0.7273 0.2342 0.3669 32293TIP3 H153453 7.908 6.674 11.098 -0.6259 -0.0144 -1.1507 32293TIP3 H253454 7.924 6.823 11.071 -0.7962 0.5663 1.6929 32294TIP3 OH253455 3.995 6.084 13.578 -0.1613 -0.0628 -0.6291 32294TIP3 H153456 4.040 6.082 13.493 1.0157 -1.5783 -0.0438 32294TIP3 H253457 4.062 6.115 13.639 -1.3854 2.2823 -0.4087 32295TIP3 OH253458 6.938 6.696 2.461 0.5866 0.4790 -0.4600 32295TIP3 H153459 6.978 6.780 2.443 1.4944 -0.1346 -1.4291 32295TIP3 H253460 6.980 6.665 2.541 -0.6524 1.4744 0.6216 32296TIP3 OH253461 2.739 4.620 2.401 -0.2845 0.3104 0.5625 32296TIP3 H153462 2.763 4.618 2.494 3.7759 1.6708 -0.2334 32296TIP3 H253463 2.736 4.713 2.380 0.9123 0.0374 -1.0128 32297TIP3 OH253464 8.241 9.216 11.554 0.1529 -0.4994 0.6272 32297TIP3 H153465 8.199 9.302 11.542 1.6185 0.2150 0.3769 32297TIP3 H253466 8.291 9.202 11.473 -0.8955 -2.1104 0.2067 32298TIP3 OH253467 8.407 5.920 12.008 0.1593 0.2566 0.4744 32298TIP3 H153468 8.336 5.944 12.067 -1.0854 0.3688 -1.0149 32298TIP3 H253469 8.479 5.978 12.033 -0.8934 1.4917 0.7726 32299TIP3 OH253470 3.238 1.039 12.195 -0.1901 0.1645 -0.5216 32299TIP3 H153471 3.197 1.061 12.279 1.3578 -1.7507 0.8448 32299TIP3 H253472 3.176 0.980 12.153 0.1713 -1.0655 0.5905 32300TIP3 OH253473 10.495 6.133 3.092 -0.1917 0.1015 0.4640 32300TIP3 H153474 10.472 6.226 3.094 -1.3162 -0.1358 -0.0647 32300TIP3 H253475 10.455 6.097 3.172 0.0215 0.0310 0.5379 32301TIP3 OH253476 0.479 0.503 12.441 -0.4424 0.1304 -0.0047 32301TIP3 H153477 0.547 0.498 12.508 -1.2071 2.2666 1.0512 32301TIP3 H253478 0.403 0.461 12.481 -0.4259 -0.0871 -0.2030 32302TIP3 OH253479 8.233 7.815 1.436 0.4009 0.2291 0.0147 32302TIP3 H153480 8.254 7.869 1.512 -1.3233 1.6056 -0.4165 32302TIP3 H253481 8.308 7.826 1.377 -0.1244 2.6951 -0.3064 32303TIP3 OH253482 1.209 7.708 1.731 -0.4143 -0.6152 0.0711 32303TIP3 H153483 1.140 7.641 1.732 -1.0590 0.0267 -0.5059 32303TIP3 H253484 1.262 7.686 1.655 -0.2449 -0.8387 0.2509 32304TIP3 OH253485 9.335 6.852 1.237 -0.4662 0.1191 -0.0654 32304TIP3 H153486 9.316 6.891 1.322 -0.3607 0.5354 -0.2295 32304TIP3 H253487 9.411 6.796 1.253 0.9773 1.9120 -0.3232 32305TIP3 OH253488 6.765 4.063 0.692 -0.1784 -1.0054 0.6297 32305TIP3 H153489 6.705 4.070 0.766 -0.5010 2.2416 0.2141 32305TIP3 H253490 6.845 4.107 0.723 0.0327 -0.5018 -0.6008 32306TIP3 OH253491 10.078 1.337 9.581 -0.1117 -0.2702 -0.8041 32306TIP3 H153492 10.125 1.258 9.554 1.3707 -0.5418 2.1497 32306TIP3 H253493 10.009 1.305 9.640 0.6758 0.5910 0.6486 32307TIP3 OH253494 0.176 9.909 3.432 -0.3373 0.1193 0.6150 32307TIP3 H153495 0.115 9.840 3.457 1.7433 -1.9373 0.3807 32307TIP3 H253496 0.255 9.891 3.483 1.1942 0.6762 -1.4281 32308TIP3 OH253497 1.906 4.820 12.802 0.2800 0.0943 0.2608 32308TIP3 H153498 1.979 4.825 12.864 0.3670 -0.7440 0.2393 32308TIP3 H253499 1.935 4.870 12.726 0.6125 0.2198 0.4687 32309TIP3 OH253500 7.821 6.762 2.611 0.0369 0.2623 -0.1233 32309TIP3 H153501 7.754 6.752 2.543 -2.4001 -0.5693 2.1765 32309TIP3 H253502 7.876 6.684 2.603 0.7319 0.9142 -2.0160 32310TIP3 OH253503 0.470 3.210 13.049 0.5103 0.0240 -0.2087 32310TIP3 H153504 0.513 3.226 12.965 0.2828 0.0262 -0.3270 32310TIP3 H253505 0.377 3.208 13.027 0.4896 -0.7078 -0.0723 32311TIP3 OH253506 7.570 11.064 1.388 0.0673 0.3009 -0.9990 32311TIP3 H153507 7.559 11.158 1.394 -0.6078 0.2722 -1.7031 32311TIP3 H253508 7.633 11.051 1.317 1.3307 0.2673 0.0761 32312TIP3 OH253509 0.708 9.952 12.388 -0.4777 -0.5715 0.0073 32312TIP3 H153510 0.719 9.859 12.365 0.6610 -0.1222 -1.4457 32312TIP3 H253511 0.763 9.963 12.465 1.5485 -0.5896 -1.3439 32313TIP3 OH253512 1.771 6.110 12.605 -0.2255 -0.0581 0.4172 32313TIP3 H153513 1.823 6.149 12.676 -0.0798 0.6086 -0.0459 32313TIP3 H253514 1.689 6.085 12.646 -0.2908 0.6711 0.7457 32314TIP3 OH253515 10.281 10.796 0.811 -0.1792 0.8023 -0.6121 32314TIP3 H153516 10.203 10.813 0.863 -0.0951 -1.6958 0.4446 32314TIP3 H253517 10.251 10.799 0.720 -1.1361 1.4329 -0.2871 32315TIP3 OH253518 9.076 11.369 3.941 -0.5918 0.0024 0.3743 32315TIP3 H153519 9.161 11.405 3.968 0.1288 -0.9965 -0.5071 32315TIP3 H253520 9.026 11.446 3.913 0.8817 0.3680 -1.3898 32316TIP3 OH253521 0.814 1.622 12.700 0.3036 0.0633 0.0922 32316TIP3 H153522 0.792 1.529 12.709 0.0731 0.0506 -0.5421 32316TIP3 H253523 0.731 1.663 12.675 0.5353 0.3463 -0.2156 32317TIP3 OH253524 1.474 4.010 0.006 0.3058 0.2334 0.0706 32317TIP3 H153525 1.561 3.991 0.041 -0.7226 -0.7076 2.3218 32317TIP3 H253526 1.424 3.930 0.020 -1.0448 0.8724 -0.8430 32318TIP3 OH253527 0.665 8.991 2.645 -0.3481 0.1492 -0.0613 32318TIP3 H153528 0.674 9.001 2.739 -1.2471 -2.0396 0.2958 32318TIP3 H253529 0.627 8.904 2.632 0.8548 -0.1092 -2.4995 32319TIP3 OH253530 6.159 6.504 4.267 0.2168 0.3487 -0.3563 32319TIP3 H153531 6.151 6.445 4.342 -0.7287 -0.3566 -0.9865 32319TIP3 H253532 6.253 6.517 4.257 0.3428 2.0789 2.1682 32320TIP3 OH253533 0.309 10.028 9.982 0.4110 0.5397 -0.3145 32320TIP3 H153534 0.368 9.967 9.937 1.1161 0.6870 0.3842 32320TIP3 H253535 0.365 10.072 10.046 -1.1998 -2.2457 3.3230 32321TIP3 OH253536 3.745 0.275 13.367 0.3418 -0.3850 -0.3408 32321TIP3 H153537 3.765 0.348 13.425 2.1592 0.3711 -1.8203 32321TIP3 H253538 3.813 0.279 13.299 -2.3899 -0.4236 -3.2714 32322TIP3 OH253539 1.688 5.421 8.404 -0.6137 0.1188 0.2881 32322TIP3 H153540 1.598 5.420 8.372 -1.0136 -0.0495 1.3628 32322TIP3 H253541 1.702 5.511 8.434 -0.8419 -0.1383 1.2076 32323TIP3 OH253542 11.249 3.293 1.253 -0.5595 -0.0628 -0.2335 32323TIP3 H153543 11.184 3.341 1.202 -0.1552 -0.2142 -0.9135 32323TIP3 H253544 11.284 3.357 1.315 -0.3993 0.3900 -0.7820 32324TIP3 OH253545 0.721 9.732 9.854 -0.6162 0.6671 0.2042 32324TIP3 H153546 0.799 9.721 9.800 -0.2770 1.4905 0.5084 32324TIP3 H253547 0.679 9.646 9.854 0.0164 0.3509 -0.3783 32325TIP3 OH253548 0.962 1.954 0.536 0.3038 -0.2491 -0.0417 32325TIP3 H153549 0.893 1.887 0.528 0.5587 -0.7038 1.2983 32325TIP3 H253550 0.993 1.945 0.626 0.4906 1.5556 0.1042 32326TIP3 OH253551 3.165 8.770 13.113 0.0659 -0.2338 0.0797 32326TIP3 H153552 3.103 8.774 13.040 -0.3656 0.7888 0.4903 32326TIP3 H253553 3.164 8.858 13.151 2.2552 0.0077 -0.2935 32327TIP3 OH253554 7.222 0.691 0.527 0.4395 -0.4836 0.1880 32327TIP3 H153555 7.307 0.690 0.482 1.3915 -1.4531 1.8697 32327TIP3 H253556 7.213 0.602 0.561 -1.9394 -0.7957 -1.0885 32328TIP3 OH253557 2.528 8.794 0.646 -0.1444 -0.2148 -0.3102 32328TIP3 H153558 2.450 8.792 0.701 -0.4086 1.4032 -0.5652 32328TIP3 H253559 2.590 8.736 0.690 -1.2198 -0.9346 0.3012 32329TIP3 OH253560 7.431 0.575 3.604 0.2700 -1.3982 0.1996 32329TIP3 H153561 7.349 0.622 3.585 0.0235 -1.1861 1.7072 32329TIP3 H253562 7.429 0.499 3.546 -0.2742 -0.6075 -0.8484 32330TIP3 OH253563 2.989 7.650 9.338 0.0111 -0.8004 -0.2370 32330TIP3 H153564 2.942 7.732 9.351 -0.3697 -0.9705 -0.5365 32330TIP3 H253565 3.078 7.677 9.314 -0.7545 -0.4074 -3.0266 32331TIP3 OH253566 8.783 0.874 1.479 -0.1681 0.1554 -0.0153 32331TIP3 H153567 8.837 0.947 1.448 -1.3463 0.4039 -1.6118 32331TIP3 H253568 8.799 0.804 1.415 -1.0746 -0.0473 -0.0287 32332TIP3 OH253569 3.551 7.426 9.971 -0.3869 0.4145 0.0956 32332TIP3 H153570 3.617 7.458 9.909 0.3706 -1.5481 -0.1827 32332TIP3 H253571 3.481 7.491 9.968 1.0993 2.0573 -0.3323 32333TIP3 OH253572 1.069 7.316 0.030 -0.7450 -0.2851 -0.0648 32333TIP3 H153573 1.110 7.400 0.047 1.8638 -1.8401 2.0304 32333TIP3 H253574 0.992 7.315 0.087 -0.1764 0.2810 0.7326 32334TIP3 OH253575 0.699 0.397 2.098 0.1570 -0.1016 0.2208 32334TIP3 H153576 0.728 0.461 2.164 0.6301 -1.7325 1.6925 32334TIP3 H253577 0.751 0.417 2.021 1.4422 0.3399 1.1577 32335TIP3 OH253578 3.201 7.320 3.443 0.5671 0.0029 0.4897 32335TIP3 H153579 3.270 7.337 3.507 -0.8601 0.4594 1.9917 32335TIP3 H253580 3.207 7.393 3.382 1.1108 0.3013 0.8834 32336TIP3 OH253581 6.100 7.327 3.497 0.1788 -0.6491 0.1578 32336TIP3 H153582 6.032 7.394 3.489 0.1047 -0.7873 -0.3780 32336TIP3 H253583 6.072 7.256 3.439 1.7292 0.1040 -1.6150 32337TIP3 OH253584 3.072 4.417 10.111 0.2568 -0.7335 -1.0874 32337TIP3 H153585 3.027 4.495 10.144 0.5616 -0.2137 -1.8561 32337TIP3 H253586 3.091 4.438 10.019 1.9934 -0.9525 -0.8176 32338TIP3 OH253587 9.273 2.627 0.698 -0.2811 -0.4697 -0.4811 32338TIP3 H153588 9.364 2.658 0.700 -0.3492 -0.2928 -0.2404 32338TIP3 H253589 9.282 2.531 0.694 -0.0854 -0.5943 1.6652 32339TIP3 OH253590 7.931 4.819 12.602 -0.0444 -0.2617 0.0852 32339TIP3 H153591 8.006 4.874 12.581 0.6819 -1.5420 -0.8220 32339TIP3 H253592 7.882 4.811 12.520 0.0850 -1.2744 0.0916 32340TIP3 OH253593 10.542 10.210 2.448 -0.0846 -0.2090 0.0929 32340TIP3 H153594 10.584 10.283 2.492 1.5708 0.6875 -2.7080 32340TIP3 H253595 10.581 10.208 2.361 -1.7789 -2.9927 -0.7627 32341TIP3 OH253596 6.563 6.701 1.013 0.3788 -0.7070 -0.4628 32341TIP3 H153597 6.597 6.662 1.094 -0.1779 4.4781 2.8129 32341TIP3 H253598 6.469 6.706 1.026 0.5102 2.7188 0.1730 32342TIP3 OH253599 9.048 8.189 1.224 0.6594 0.3794 -0.4374 32342TIP3 H153600 8.975 8.209 1.283 -1.0214 0.8874 -2.5703 32342TIP3 H253601 9.036 8.249 1.150 2.7412 -0.1627 -1.2677 32343TIP3 OH253602 5.445 0.611 2.983 0.0960 0.1422 -0.4611 32343TIP3 H153603 5.501 0.552 2.933 1.0485 0.2009 0.5086 32343TIP3 H253604 5.386 0.650 2.918 0.7456 -0.4115 -1.3916 32344TIP3 OH253605 1.008 11.623 10.806 0.2358 0.3768 0.2052 32344TIP3 H153606 0.926 11.671 10.813 -0.8892 -1.4655 0.5898 32344TIP3 H253607 0.983 11.532 10.822 2.4525 -0.1768 0.8309 32345TIP3 OH253608 5.751 0.288 4.938 0.1076 -0.7330 0.4087 32345TIP3 H153609 5.685 0.275 5.006 0.4081 -0.2761 0.7931 32345TIP3 H253610 5.739 0.378 4.909 -0.0339 -0.9318 -0.1650 32346TIP3 OH253611 3.002 1.347 3.648 0.0664 -0.4927 0.0954 32346TIP3 H153612 3.005 1.251 3.651 2.3323 -0.5108 -0.8506 32346TIP3 H253613 3.093 1.374 3.655 -0.1829 1.4779 -2.6240 32347TIP3 OH253614 7.759 7.599 12.410 -0.3847 0.1794 0.6160 32347TIP3 H153615 7.820 7.621 12.340 -0.3089 0.0976 0.6567 32347TIP3 H253616 7.812 7.598 12.489 -0.6915 1.4069 0.8491 32348TIP3 OH253617 6.482 6.786 3.144 0.0213 -0.1166 0.1269 32348TIP3 H153618 6.476 6.877 3.172 2.8644 0.4318 -0.6837 32348TIP3 H253619 6.576 6.769 3.137 -0.3859 -3.3783 0.9619 32349TIP3 OH253620 0.743 6.413 0.590 -0.3156 -0.1810 0.4656 32349TIP3 H153621 0.655 6.404 0.626 -1.0203 1.6694 -0.6450 32349TIP3 H253622 0.730 6.436 0.498 1.0846 3.9809 1.0825 32350TIP3 OH253623 11.226 0.087 0.141 0.0085 -0.1212 -0.1199 32350TIP3 H153624 11.247 0.070 0.049 1.3810 -2.1300 0.5148 32350TIP3 H253625 11.167 0.163 0.138 1.2937 0.8961 -2.5344 32351TIP3 OH253626 2.494 4.417 11.708 -0.0942 0.0092 0.2463 32351TIP3 H153627 2.573 4.466 11.687 0.3387 -0.1875 1.3423 32351TIP3 H253628 2.440 4.423 11.629 0.9327 0.2903 -0.4522 32352TIP3 OH253629 7.247 8.116 12.086 -0.1708 0.1972 -0.2176 32352TIP3 H153630 7.283 8.196 12.048 1.3311 -0.2423 0.2110 32352TIP3 H253631 7.165 8.144 12.127 -0.1198 1.3312 -0.8442 32353TIP3 OH253632 8.136 11.233 12.202 0.3087 -0.2971 0.0064 32353TIP3 H153633 8.199 11.301 12.177 -0.5991 0.6266 0.1196 32353TIP3 H253634 8.171 11.197 12.283 1.6495 -1.1283 -0.8981 32354TIP3 OH253635 8.701 4.338 13.154 -0.4865 0.1886 -0.2611 32354TIP3 H153636 8.610 4.333 13.126 -0.0175 1.6048 -2.2067 32354TIP3 H253637 8.713 4.429 13.182 0.5843 0.3011 -1.0443 32355TIP3 OH253638 5.478 2.466 13.531 -0.0172 0.3092 -0.5465 32355TIP3 H153639 5.448 2.520 13.604 0.4943 -0.2551 0.0917 32355TIP3 H253640 5.526 2.394 13.572 -1.2493 -1.0077 -1.3584 32356TIP3 OH253641 7.186 9.749 12.715 0.4406 0.0526 -0.3229 32356TIP3 H153642 7.257 9.813 12.714 -1.6550 2.6544 1.2946 32356TIP3 H253643 7.148 9.756 12.803 -2.0912 -0.8132 -1.2452 32357TIP3 OH253644 6.347 9.220 0.793 0.3348 -0.6669 0.2715 32357TIP3 H153645 6.309 9.298 0.753 0.4907 -0.5773 0.2933 32357TIP3 H253646 6.405 9.184 0.727 -0.9407 -1.6876 -0.3366 32358TIP3 OH253647 0.900 5.342 2.844 0.0700 -0.1156 0.1943 32358TIP3 H153648 0.932 5.424 2.807 0.2550 0.1987 1.0269 32358TIP3 H253649 0.975 5.283 2.840 0.0102 -0.1658 -0.1781 32359TIP3 OH253650 7.714 11.039 2.475 -0.1176 -0.6887 -0.0076 32359TIP3 H153651 7.783 11.050 2.541 0.8363 1.0891 -1.2258 32359TIP3 H253652 7.657 11.115 2.487 -1.6403 -1.8733 0.6481 32360TIP3 OH253653 3.119 6.113 2.643 -0.6165 0.2447 -0.0854 32360TIP3 H153654 3.081 6.158 2.718 -1.6879 1.6932 -1.4312 32360TIP3 H253655 3.079 6.026 2.645 -0.1610 0.0413 1.3406 32361TIP3 OH253656 10.691 8.249 10.623 0.2903 -0.0689 0.2437 32361TIP3 H153657 10.720 8.275 10.710 -1.7690 3.0349 0.1408 32361TIP3 H253658 10.612 8.198 10.637 0.3842 -0.2329 0.1891 32362TIP3 OH253659 1.122 3.864 1.029 0.1134 0.0965 -0.2497 32362TIP3 H153660 1.181 3.789 1.038 0.8218 0.8722 3.3198 32362TIP3 H253661 1.043 3.836 1.076 -0.1403 1.0906 -0.0787 32363TIP3 OH253662 9.536 6.548 3.258 0.0109 0.3745 -0.3169 32363TIP3 H153663 9.557 6.488 3.187 0.3887 0.1815 -0.0458 32363TIP3 H253664 9.620 6.584 3.285 -0.3422 2.1140 -1.4060 32364TIP3 OH253665 1.069 0.654 9.949 0.4301 0.6270 -0.5722 32364TIP3 H153666 1.050 0.735 9.997 -2.0272 0.8305 -1.7459 32364TIP3 H253667 1.153 0.671 9.906 0.5076 2.1334 0.1090 32365TIP3 OH253668 0.407 6.857 3.492 -0.0047 0.2682 0.8028 32365TIP3 H153669 0.489 6.819 3.459 -1.0707 -0.4244 -1.2221 32365TIP3 H253670 0.435 6.915 3.563 1.9899 -1.7262 1.7538 32366TIP3 OH253671 8.870 6.706 1.977 -0.7441 0.1754 0.6619 32366TIP3 H153672 8.952 6.659 1.965 -0.6426 0.8063 -1.6564 32366TIP3 H253673 8.801 6.640 1.966 -0.5581 0.1120 -0.2503 32367TIP3 OH253674 8.298 10.350 1.654 -0.1069 -0.3985 0.1484 32367TIP3 H153675 8.361 10.409 1.611 0.7903 0.1366 2.0695 32367TIP3 H253676 8.341 10.265 1.654 0.2360 -0.2296 0.6525 32368TIP3 OH253677 2.602 4.652 4.196 0.6317 0.6135 0.4347 32368TIP3 H153678 2.621 4.630 4.287 1.2446 -1.2702 -0.0850 32368TIP3 H253679 2.512 4.622 4.183 1.2250 -1.0966 -0.0782 32369TIP3 OH253680 7.509 5.715 2.838 -0.4212 0.1182 0.6620 32369TIP3 H153681 7.433 5.700 2.781 -0.4410 -0.7676 0.9069 32369TIP3 H253682 7.472 5.756 2.917 -0.5694 0.1678 0.5677 32370TIP3 OH253683 8.378 7.391 2.958 0.0129 0.4852 0.4654 32370TIP3 H153684 8.464 7.389 3.001 0.0074 -1.4660 0.5107 32370TIP3 H253685 8.322 7.341 3.018 -0.4670 -0.5981 -0.8432 32371TIP3 OH253686 5.931 10.626 4.745 0.2637 -0.1035 -0.0302 32371TIP3 H153687 6.025 10.622 4.766 0.0498 1.6109 1.5211 32371TIP3 H253688 5.889 10.577 4.815 -0.0077 -0.9943 -0.8073 32372TIP3 OH253689 11.128 0.791 -0.009 0.0082 0.3621 -0.8182 32372TIP3 H153690 11.176 0.860 0.037 -0.5374 0.6964 -0.7456 32372TIP3 H253691 11.063 0.761 0.054 0.5358 -0.5444 -0.6844 32373TIP3 OH253692 11.222 0.577 4.304 -0.4285 -0.1493 -0.4879 32373TIP3 H153693 11.163 0.503 4.314 0.0951 -0.7533 -1.6867 32373TIP3 H253694 11.310 0.539 4.311 -0.1558 0.4151 -0.7192 32374TIP3 OH253695 4.453 4.098 13.508 0.0380 0.5900 -0.2531 32374TIP3 H153696 4.453 4.009 13.472 -0.8107 -0.4584 2.0696 32374TIP3 H253697 4.513 4.093 13.583 -0.9409 1.6218 0.6445 32375TIP3 OH253698 10.757 11.268 13.470 -0.8882 0.5641 -0.2790 32375TIP3 H153699 10.769 11.236 13.559 0.5961 -2.0711 -1.3155 32375TIP3 H253700 10.675 11.316 13.473 -1.3152 -0.1616 2.3168 32376TIP3 OH253701 8.629 7.352 10.556 -0.0878 -0.1438 -0.0382 32376TIP3 H153702 8.563 7.420 10.544 0.2350 0.5397 1.7445 32376TIP3 H253703 8.672 7.345 10.471 0.2574 2.3189 -0.1439 32377TIP3 OH253704 2.096 9.289 1.760 -0.6262 0.2006 -0.2442 32377TIP3 H153705 2.001 9.283 1.767 -0.5386 -1.7467 -0.2488 32377TIP3 H253706 2.111 9.358 1.695 -1.9793 1.2812 0.5493 32378TIP3 OH253707 11.420 6.027 10.674 -0.0911 -0.3260 -0.5388 32378TIP3 H153708 11.326 6.022 10.691 -0.4210 -1.0411 -2.4143 32378TIP3 H253709 11.428 6.082 10.595 0.9095 -1.7457 -1.4726 32379TIP3 OH253710 4.419 8.839 3.964 -0.4513 0.3640 0.1716 32379TIP3 H153711 4.459 8.925 3.975 -0.7937 0.5832 -0.2929 32379TIP3 H253712 4.326 8.853 3.982 -0.6915 0.3198 -0.9778 32380TIP3 OH253713 1.661 0.043 10.851 -0.5937 -0.0981 -0.0315 32380TIP3 H153714 1.579 0.086 10.827 -1.4517 -0.9383 1.2669 32380TIP3 H253715 1.679 0.073 10.940 1.5785 1.5826 -0.9423 32381TIP3 OH253716 8.749 11.192 3.275 0.5241 -0.1269 0.3885 32381TIP3 H153717 8.671 11.137 3.275 0.2657 0.2306 -0.1528 32381TIP3 H253718 8.794 11.169 3.193 0.0128 1.0174 -0.2300 32382TIP3 OH253719 8.179 10.980 1.984 -0.0653 -0.2550 0.6052 32382TIP3 H153720 8.272 11.002 1.995 -0.5501 1.1886 2.2598 32382TIP3 H253721 8.178 10.914 1.916 2.2195 -0.5375 0.7749 32383TIP3 OH253722 5.135 1.109 13.197 -0.7705 -0.3460 -0.4777 32383TIP3 H153723 5.061 1.085 13.142 -0.5525 1.0625 -1.4522 32383TIP3 H253724 5.100 1.173 13.259 -0.4862 -0.0572 -0.6107 32384TIP3 OH253725 0.766 4.601 4.468 -0.2366 0.6203 0.2017 32384TIP3 H153726 0.732 4.667 4.528 0.9433 0.4401 1.0873 32384TIP3 H253727 0.841 4.562 4.513 0.9047 0.7084 -1.4980 32385TIP3 OH253728 2.888 6.832 12.800 -0.1751 0.4244 -0.7238 32385TIP3 H153729 2.794 6.851 12.800 -0.4051 -0.3665 1.8755 32385TIP3 H253730 2.904 6.792 12.885 2.2024 -1.1757 -1.8220 32386TIP3 OH253731 0.701 4.455 12.142 -0.2464 -0.1854 -0.6206 32386TIP3 H153732 0.701 4.447 12.238 1.9606 -1.5077 -0.6779 32386TIP3 H253733 0.752 4.380 12.112 0.1794 0.9136 -2.7857 32387TIP3 OH253734 11.475 5.961 4.154 0.0948 -0.1895 0.4115 32387TIP3 H153735 11.381 5.975 4.139 -0.0645 -2.0803 -0.5967 32387TIP3 H253736 11.505 6.044 4.191 -1.7101 0.9112 -0.4356 32388TIP3 OH253737 1.747 10.650 12.301 0.6596 -0.5818 0.7225 32388TIP3 H153738 1.697 10.698 12.236 0.0282 1.3720 2.5424 32388TIP3 H253739 1.833 10.637 12.261 -0.4456 -1.6986 -1.4372 32389TIP3 OH253740 7.693 7.391 1.105 -0.2271 -0.1832 -0.2059 32389TIP3 H153741 7.700 7.376 1.199 -1.9020 0.3453 0.0300 32389TIP3 H253742 7.697 7.486 1.095 1.2012 -0.2747 -0.8210 32390TIP3 OH253743 11.122 0.258 10.190 0.0258 0.4922 -0.0749 32390TIP3 H153744 11.194 0.315 10.161 -1.0698 2.5564 1.0592 32390TIP3 H253745 11.125 0.262 10.285 -1.2216 0.1046 -0.0023 32391TIP3 OH253746 0.597 5.744 13.355 -0.5901 -0.0783 -0.2737 32391TIP3 H153747 0.593 5.680 13.284 -0.8672 0.0026 -0.3304 32391TIP3 H253748 0.688 5.741 13.385 -1.0394 -1.9502 1.0608 32392TIP3 OH253749 3.722 10.583 12.849 -0.0505 -0.1895 0.2478 32392TIP3 H153750 3.748 10.539 12.768 0.2792 -0.6848 0.6139 32392TIP3 H253751 3.797 10.639 12.871 0.5671 -1.3044 1.0824 32393TIP3 OH253752 6.935 0.117 13.368 0.1751 -0.2625 0.0053 32393TIP3 H153753 6.874 0.043 13.364 -0.3271 0.0309 1.4838 32393TIP3 H253754 7.009 0.085 13.419 0.1669 0.0898 0.2475 32394TIP3 OH253755 4.819 1.986 1.504 0.3800 -0.0944 0.2812 32394TIP3 H153756 4.893 1.948 1.551 -0.2286 -1.9877 -0.2082 32394TIP3 H253757 4.744 1.976 1.563 0.0150 -0.5858 -0.2506 32395TIP3 OH253758 3.654 6.210 0.609 -0.4750 -0.3499 0.0816 32395TIP3 H153759 3.704 6.129 0.606 0.2227 0.0635 0.4045 32395TIP3 H253760 3.608 6.207 0.692 1.9721 0.9783 1.5936 32396TIP3 OH253761 0.846 10.566 4.446 0.5317 -0.0920 1.2153 32396TIP3 H153762 0.899 10.551 4.367 -0.3324 -0.5241 0.7090 32396TIP3 H253763 0.908 10.554 4.518 1.0767 -0.8227 0.6468 32397TIP3 OH253764 7.407 8.217 0.522 -0.0764 0.1372 0.4832 32397TIP3 H153765 7.325 8.257 0.492 -0.9872 -2.3101 -0.5754 32397TIP3 H253766 7.446 8.180 0.442 0.8103 -0.8373 1.3337 32398TIP3 OH253767 4.099 0.710 0.643 0.7577 -0.3963 0.0936 32398TIP3 H153768 4.026 0.767 0.619 -0.4143 -1.9828 -0.2318 32398TIP3 H253769 4.138 0.684 0.559 1.2740 -0.0982 0.2383 32399TIP3 OH253770 4.158 1.415 3.772 -0.1986 -0.1845 -0.2880 32399TIP3 H153771 4.065 1.406 3.752 -0.5502 0.8838 0.7071 32399TIP3 H253772 4.196 1.331 3.747 -2.0918 -2.1781 2.7931 32400TIP3 OH253773 5.557 7.946 0.165 0.5949 -0.5486 0.4905 32400TIP3 H153774 5.535 7.879 0.100 1.8639 -2.5697 2.0028 32400TIP3 H253775 5.505 7.922 0.242 -1.4880 2.2508 0.1085 32401TIP3 OH253776 5.850 6.676 9.956 -0.0885 -0.1885 -0.5408 32401TIP3 H153777 5.923 6.633 9.910 1.1877 -1.1973 2.2354 32401TIP3 H253778 5.863 6.769 9.937 0.4770 -0.5349 -2.0439 32402TIP3 OH253779 4.472 5.667 4.406 0.0092 -0.7483 -0.3129 32402TIP3 H153780 4.497 5.598 4.345 0.1079 -0.2265 -0.8707 32402TIP3 H253781 4.464 5.746 4.352 0.2024 -0.2528 0.3594 32403TIP3 OH253782 7.671 9.315 12.832 -0.2116 -0.0557 -0.4013 32403TIP3 H153783 7.689 9.404 12.861 -0.3735 0.2316 -1.1480 32403TIP3 H253784 7.726 9.305 12.754 -0.1241 -0.6445 -0.2679 32404TIP3 OH253785 2.003 10.644 10.226 0.1198 -0.3947 -0.0181 32404TIP3 H153786 1.961 10.690 10.154 0.7031 0.5398 0.2107 32404TIP3 H253787 2.038 10.714 10.282 1.9655 -1.0918 -0.2046 32405TIP3 OH253788 3.420 5.874 4.285 -0.1984 -0.0487 -0.0626 32405TIP3 H153789 3.485 5.944 4.281 -0.0248 -0.1316 1.0377 32405TIP3 H253790 3.422 5.844 4.376 0.8703 -2.5306 -0.8117 32406TIP3 OH253791 3.501 2.412 4.213 0.1349 0.2930 -0.4977 32406TIP3 H153792 3.573 2.360 4.176 -0.8753 -2.0491 0.6208 32406TIP3 H253793 3.447 2.436 4.138 0.3998 -0.6923 -1.0190 32407TIP3 OH253794 9.642 1.302 3.802 0.1062 -0.8872 0.1442 32407TIP3 H153795 9.588 1.284 3.879 -1.0363 -0.3081 -0.4999 32407TIP3 H253796 9.663 1.395 3.809 -0.2174 -0.7739 -0.3767 32408TIP3 OH253797 0.467 10.134 5.004 -0.2639 0.0459 0.1895 32408TIP3 H153798 0.517 10.054 4.990 -1.4970 -0.5831 -0.7885 32408TIP3 H253799 0.443 10.132 5.097 0.1265 -0.4586 0.2839 32409TIP3 OH253800 5.194 9.616 4.012 -0.0650 0.2018 -0.1752 32409TIP3 H153801 5.175 9.704 3.980 -1.8866 -0.9826 -2.6781 32409TIP3 H253802 5.212 9.565 3.933 3.6327 -1.1726 1.3764 32410TIP3 OH253803 3.095 1.605 3.830 0.0629 -0.0964 0.1421 32410TIP3 H153804 3.072 1.692 3.864 -0.8786 -0.0735 -0.5303 32410TIP3 H253805 3.029 1.587 3.764 1.7211 -0.2391 -1.5675 32411TIP3 OH253806 4.862 7.287 3.161 -0.4589 0.3564 0.4829 32411TIP3 H153807 4.851 7.207 3.108 -0.7653 0.4806 0.3570 32411TIP3 H253808 4.783 7.339 3.143 -0.1427 0.7997 0.3706 32412TIP3 OH253809 1.733 1.095 1.759 -0.5234 0.5033 -0.1306 32412TIP3 H153810 1.657 1.042 1.784 -0.0722 -0.2378 -0.2961 32412TIP3 H253811 1.695 1.178 1.732 -1.6418 -0.8488 -3.2278 32413TIP3 OH253812 4.005 3.463 2.379 -0.0104 -0.0133 -0.4276 32413TIP3 H153813 3.932 3.512 2.340 0.7430 -0.2520 -2.2708 32413TIP3 H253814 4.053 3.428 2.304 1.2482 -0.9848 0.7685 32414TIP3 OH253815 8.029 1.563 1.994 -0.3954 -0.2649 0.4928 32414TIP3 H153816 8.119 1.552 1.962 -0.7617 -0.1939 -0.5976 32414TIP3 H253817 7.975 1.558 1.915 -1.5167 -2.1924 1.3299 32415TIP3 OH253818 1.532 7.459 2.416 0.5366 0.0345 -0.0657 32415TIP3 H153819 1.527 7.374 2.371 -2.9464 1.0048 -1.8935 32415TIP3 H253820 1.590 7.511 2.361 1.5009 -0.6943 0.2378 32416TIP3 OH253821 4.179 2.397 1.958 0.3521 0.1853 0.1667 32416TIP3 H153822 4.207 2.354 1.877 -1.0854 1.4459 -1.0935 32416TIP3 H253823 4.209 2.488 1.948 0.6941 0.2123 1.3373 32417TIP3 OH253824 11.408 6.258 4.548 -0.2240 0.1176 0.0219 32417TIP3 H153825 11.466 6.306 4.489 -0.0634 0.3907 0.3959 32417TIP3 H253826 11.319 6.284 4.522 -0.1819 -0.2994 -0.5499 32418TIP3 OH253827 3.556 9.614 10.156 0.7619 -0.0069 0.4842 32418TIP3 H153828 3.603 9.538 10.190 1.8533 1.3257 2.0911 32418TIP3 H253829 3.541 9.669 10.232 -0.9605 0.9254 -0.4653 32419TIP3 OH253830 3.037 7.032 4.727 -0.0819 -0.4415 -0.3775 32419TIP3 H153831 3.128 7.054 4.705 0.0099 -1.6537 -1.3301 32419TIP3 H253832 3.036 7.028 4.822 0.5535 0.8174 -0.2963 32420TIP3 OH253833 8.015 6.564 2.705 -0.0599 0.0356 0.5477 32420TIP3 H153834 8.069 6.525 2.637 -0.5838 0.7458 -0.2976 32420TIP3 H253835 7.954 6.495 2.731 -0.1189 -0.1141 0.0086 32421TIP3 OH253836 8.473 8.721 3.662 -0.6531 -0.6376 1.0031 32421TIP3 H153837 8.540 8.660 3.693 -1.7955 -2.4036 0.1686 32421TIP3 H253838 8.482 8.719 3.566 0.2176 1.6547 0.9848 32422TIP3 OH253839 6.649 6.781 13.307 0.3385 -0.0507 0.7439 32422TIP3 H153840 6.620 6.700 13.350 -2.6546 -0.0916 -1.0634 32422TIP3 H253841 6.578 6.843 13.321 1.7065 1.6612 0.4312 32423TIP3 OH253842 10.217 5.906 12.509 0.2040 0.4568 -0.5383 32423TIP3 H153843 10.154 5.975 12.527 -2.0667 -1.0839 -2.0648 32423TIP3 H253844 10.229 5.862 12.593 -0.0843 1.2733 -0.0546 32424TIP3 OH253845 4.744 0.339 5.241 0.0887 -0.2030 -0.1546 32424TIP3 H153846 4.810 0.353 5.309 -0.3249 0.1795 0.1690 32424TIP3 H253847 4.662 0.328 5.289 -0.3125 0.6864 -0.6130 32425TIP3 OH253848 8.042 6.336 9.083 0.1327 -0.2553 -0.4536 32425TIP3 H153849 8.025 6.372 8.996 -0.5300 -0.9736 -0.6313 32425TIP3 H253850 8.135 6.313 9.082 0.1763 -0.0602 -0.8939 32426TIP3 OH253851 0.373 7.905 4.978 1.1334 0.3077 -0.5324 32426TIP3 H153852 0.363 7.942 4.890 1.0755 -0.6723 -0.9513 32426TIP3 H253853 0.440 7.960 5.019 0.8661 1.0295 -1.0354 32427TIP3 OH253854 9.906 4.598 12.759 0.3345 -0.2182 -0.7336 32427TIP3 H153855 9.984 4.652 12.746 0.1961 -0.2683 -1.9314 32427TIP3 H253856 9.937 4.508 12.746 -0.1593 -0.1572 -2.6981 32428TIP3 OH253857 0.241 9.265 11.283 -0.5085 0.4575 0.0923 32428TIP3 H153858 0.281 9.178 11.273 2.5867 1.9355 -2.0083 32428TIP3 H253859 0.257 9.288 11.374 2.6037 0.4565 -0.3431 32429TIP3 OH253860 6.546 7.816 9.478 -0.0086 -0.2330 0.1617 32429TIP3 H153861 6.485 7.746 9.501 0.2412 -0.8687 -1.0743 32429TIP3 H253862 6.512 7.852 9.396 -0.2513 1.2550 0.8809 32430TIP3 OH253863 1.129 7.875 1.927 -0.0441 -0.0656 0.3710 32430TIP3 H153864 1.163 7.826 1.853 2.1456 0.5689 0.9011 32430TIP3 H253865 1.034 7.875 1.914 0.0511 -2.4882 -0.8276 32431TIP3 OH253866 0.200 4.567 3.240 0.4630 0.5794 0.8047 32431TIP3 H153867 0.115 4.566 3.196 0.8021 -1.6292 0.0633 32431TIP3 H253868 0.182 4.539 3.329 0.5611 -1.6863 0.1735 32432TIP3 OH253869 0.435 11.184 10.490 0.3696 0.4172 -1.1470 32432TIP3 H153870 0.488 11.116 10.532 0.7205 0.3809 -1.6397 32432TIP3 H253871 0.460 11.181 10.398 0.6034 1.4085 -1.1291 32433TIP3 OH253872 0.469 2.525 9.659 0.7079 -0.0012 0.4248 32433TIP3 H153873 0.520 2.443 9.659 1.1722 0.2807 1.0347 32433TIP3 H253874 0.518 2.583 9.716 -0.1358 0.3944 0.7552 32434TIP3 OH253875 8.013 10.841 10.992 -0.1776 0.5678 -0.4897 32434TIP3 H153876 7.995 10.854 10.899 0.6011 1.2464 -0.5544 32434TIP3 H253877 7.997 10.747 11.006 -0.8295 0.5616 -1.1788 32435TIP3 OH253878 9.967 10.699 2.677 -0.7100 -0.2180 0.0540 32435TIP3 H153879 9.905 10.730 2.611 0.5961 0.1670 -1.0291 32435TIP3 H253880 9.969 10.604 2.666 -0.6106 -0.1681 -0.3619 32436TIP3 OH253881 1.048 5.653 3.201 -0.1682 0.6237 0.4836 32436TIP3 H153882 1.065 5.646 3.295 1.3952 1.2988 0.2883 32436TIP3 H253883 0.957 5.626 3.190 -0.1397 -0.2188 2.0925 32437TIP3 OH253884 5.798 5.737 0.658 -0.1241 -0.0510 -0.0627 32437TIP3 H153885 5.741 5.666 0.627 1.2368 -1.0056 -0.4866 32437TIP3 H253886 5.835 5.774 0.578 0.6337 -0.1399 0.2383 32438TIP3 OH253887 9.999 10.699 3.341 -0.0525 -0.2284 -0.0310 32438TIP3 H153888 9.936 10.740 3.399 -0.0840 -0.8729 0.4096 32438TIP3 H253889 10.079 10.751 3.350 0.2970 -0.9633 1.4781 32439TIP3 OH253890 8.399 1.969 0.726 0.4556 -0.1888 0.1051 32439TIP3 H153891 8.343 1.901 0.690 0.1414 0.3447 -0.4410 32439TIP3 H253892 8.353 2.051 0.707 0.3477 0.1272 1.6264 32440TIP3 OH253893 0.609 6.207 12.369 -0.5250 -0.0450 -0.6307 32440TIP3 H153894 0.519 6.182 12.389 -0.8739 -0.2152 -2.3021 32440TIP3 H253895 0.662 6.161 12.434 -1.5365 -1.0906 -0.5260 32441TIP3 OH253896 0.351 9.417 8.874 0.1070 0.0164 -0.3708 32441TIP3 H153897 0.295 9.452 8.805 1.4935 1.6025 -0.7728 32441TIP3 H253898 0.327 9.325 8.880 -1.4293 0.2859 -1.5850 32442TIP3 OH253899 9.821 9.789 1.194 0.2240 0.1698 -0.4066 32442TIP3 H153900 9.791 9.723 1.256 2.2147 -0.0183 0.4435 32442TIP3 H253901 9.746 9.846 1.180 -0.6513 -0.5427 1.1795 32443TIP3 OH253902 2.336 6.529 0.766 0.1802 0.2330 0.1018 32443TIP3 H153903 2.293 6.489 0.841 -1.8693 0.2824 -0.9908 32443TIP3 H253904 2.392 6.460 0.731 -2.3284 -1.3753 -0.9981 32444TIP3 OH253905 2.492 2.839 2.639 0.3120 0.3389 0.1047 32444TIP3 H153906 2.514 2.747 2.627 -0.2587 0.3913 -1.6235 32444TIP3 H253907 2.398 2.840 2.657 -0.1124 0.6577 -1.8771 32445TIP3 OH253908 6.262 8.132 13.217 0.3889 -0.0346 -0.0630 32445TIP3 H153909 6.219 8.172 13.293 1.6771 1.3277 0.0072 32445TIP3 H253910 6.192 8.090 13.168 -0.3179 -2.2556 2.6127 32446TIP3 OH253911 4.111 3.110 12.190 -0.3752 0.3727 -0.5443 32446TIP3 H153912 4.085 3.034 12.137 -1.1436 0.6442 -0.5744 32446TIP3 H253913 4.035 3.126 12.247 -0.1836 1.0634 -0.4776 32447TIP3 OH253914 3.555 8.556 4.200 -0.1591 0.1060 -0.0100 32447TIP3 H153915 3.483 8.503 4.234 -0.1455 -0.2427 -0.5272 32447TIP3 H253916 3.593 8.504 4.129 0.2117 0.5587 -0.1510 32448TIP3 OH253917 7.035 5.727 1.419 0.8417 -0.1385 0.3259 32448TIP3 H153918 6.976 5.792 1.381 2.0275 1.0931 0.5286 32448TIP3 H253919 7.054 5.760 1.507 0.6753 -1.2921 0.8175 32449TIP3 OH253920 2.878 6.524 12.215 0.4519 0.0664 0.9720 32449TIP3 H153921 2.789 6.492 12.203 0.8561 -1.3313 1.4984 32449TIP3 H253922 2.868 6.619 12.226 -1.0875 -0.1958 2.2043 32450TIP3 OH253923 5.732 9.343 0.593 -0.1662 -0.1419 -0.5039 32450TIP3 H153924 5.735 9.269 0.532 0.1215 -1.1600 0.7149 32450TIP3 H253925 5.650 9.388 0.571 -1.8762 -2.4748 0.5598 32451TIP3 OH253926 9.618 8.596 0.268 0.1481 -0.3743 0.1630 32451TIP3 H153927 9.703 8.615 0.228 0.2276 -1.3157 -0.1441 32451TIP3 H253928 9.581 8.527 0.214 -1.6619 1.2646 -0.8480 32452TIP3 OH253929 0.282 7.342 0.942 -0.1723 -0.3679 0.2261 32452TIP3 H153930 0.218 7.305 0.880 -0.4796 -0.9357 0.8687 32452TIP3 H253931 0.304 7.269 0.999 1.5455 -0.3449 -0.3656 32453TIP3 OH253932 10.421 1.444 9.627 -0.8700 0.3266 0.1097 32453TIP3 H153933 10.373 1.395 9.694 -2.0748 1.7772 0.3637 32453TIP3 H253934 10.470 1.509 9.677 -1.3979 1.1045 -0.3595 32454TIP3 OH253935 10.618 11.241 9.417 0.3544 0.0055 -0.2719 32454TIP3 H153936 10.585 11.152 9.421 2.0866 -0.7317 -1.3151 32454TIP3 H253937 10.637 11.264 9.508 -0.2618 -0.6162 0.0205 32455TIP3 OH253938 10.680 9.947 4.753 0.0332 0.1881 0.0555 32455TIP3 H153939 10.768 9.986 4.755 0.2162 -0.0485 -1.6518 32455TIP3 H253940 10.665 9.927 4.661 -1.0230 -1.6026 0.5640 32456TIP3 OH253941 2.167 9.623 1.212 -0.5716 0.3595 0.2604 32456TIP3 H153942 2.162 9.646 1.119 2.8868 1.4237 0.1786 32456TIP3 H253943 2.159 9.706 1.258 -0.6986 0.0539 0.7991 32457TIP3 OH253944 1.041 6.403 0.455 0.0864 -0.3808 0.4663 32457TIP3 H153945 1.067 6.311 0.463 0.9922 -0.1869 -0.1267 32457TIP3 H253946 0.948 6.399 0.433 0.6150 -1.2604 -1.8616 32458TIP3 OH253947 8.617 3.388 2.305 0.0700 0.6032 -0.4416 32458TIP3 H153948 8.571 3.456 2.255 1.0886 -0.9736 -3.8173 32458TIP3 H253949 8.548 3.327 2.332 -0.2753 -0.9104 -4.1045 32459TIP3 OH253950 6.088 6.034 2.641 -0.1747 -0.1026 -0.2550 32459TIP3 H153951 6.135 5.972 2.697 -0.2948 2.3599 2.9181 32459TIP3 H253952 6.007 5.988 2.617 0.8155 -2.0015 -0.1229 32460TIP3 OH253953 8.315 5.459 2.516 0.0746 -0.4011 -0.0577 32460TIP3 H153954 8.229 5.417 2.524 -0.1555 0.0607 -0.1243 32460TIP3 H253955 8.376 5.385 2.505 -0.5030 -0.6739 -1.7197 32461TIP3 OH253956 9.979 9.103 8.137 0.3683 0.4117 0.0096 32461TIP3 H153957 10.015 9.187 8.111 -1.8713 1.1180 -1.0860 32461TIP3 H253958 10.047 9.039 8.117 1.7660 1.8494 0.0309 32462TIP3 OH253959 9.010 11.046 13.445 -0.1704 0.7628 -0.2085 32462TIP3 H153960 8.940 11.012 13.501 -1.9134 3.6337 -0.4593 32462TIP3 H253961 8.969 11.056 13.359 1.7377 -1.1204 -1.4531 32463TIP3 OH253962 3.561 0.266 0.772 -0.5824 0.1230 0.1761 32463TIP3 H153963 3.628 0.221 0.721 -0.9521 0.1182 -0.3160 32463TIP3 H253964 3.509 0.314 0.707 -0.7109 0.5775 0.6070 32464TIP3 OH253965 2.278 9.721 13.046 -0.4620 -0.0317 0.1712 32464TIP3 H153966 2.362 9.704 13.087 -1.2232 0.5088 2.0664 32464TIP3 H253967 2.222 9.648 13.075 -0.8295 -0.0266 -0.5029 32465TIP3 OH253968 3.061 8.799 3.251 -0.3533 0.8490 -0.2991 32465TIP3 H153969 3.063 8.840 3.337 1.5242 -0.4031 0.3222 32465TIP3 H253970 3.023 8.713 3.266 1.9837 -0.2627 -0.1966 32466TIP3 OH253971 5.868 2.999 1.262 0.4656 0.3269 0.0435 32466TIP3 H153972 5.829 2.938 1.200 0.2503 -0.5356 0.9978 32466TIP3 H253973 5.806 3.002 1.334 2.0820 -1.0565 1.6003 32467TIP3 OH253974 9.878 7.231 9.296 0.5169 -0.1336 0.3908 32467TIP3 H153975 9.825 7.309 9.312 0.1785 -0.5289 1.3167 32467TIP3 H253976 9.947 7.260 9.237 0.4852 0.9078 0.8389 32468TIP3 OH253977 5.551 5.678 9.315 0.1272 -0.6195 0.0922 32468TIP3 H153978 5.601 5.730 9.252 0.8859 -0.3528 0.8849 32468TIP3 H253979 5.562 5.587 9.286 3.1164 -0.8356 1.5465 32469TIP3 OH253980 10.613 5.892 5.256 -0.2775 -0.2090 -0.1562 32469TIP3 H153981 10.522 5.910 5.233 -0.4174 1.8282 1.6595 32469TIP3 H253982 10.662 5.908 5.175 -1.2819 1.1768 -0.5150 32470TIP3 OH253983 11.353 9.514 11.862 0.2600 0.0333 -0.5094 32470TIP3 H153984 11.349 9.438 11.920 -1.5947 -0.0990 -0.7618 32470TIP3 H253985 11.385 9.585 11.918 -0.3788 -0.3624 0.3742 32471TIP3 OH253986 10.963 10.086 4.103 -0.2753 -0.4221 -0.0586 32471TIP3 H153987 10.923 10.170 4.083 -0.3768 0.2103 2.4235 32471TIP3 H253988 11.057 10.101 4.091 -0.3224 -0.0692 0.0057 32472TIP3 OH253989 6.189 11.383 0.635 0.1933 0.0235 0.0574 32472TIP3 H153990 6.104 11.398 0.677 -0.2252 1.8580 -1.2913 32472TIP3 H253991 6.184 11.294 0.601 -1.3860 0.2303 -0.3360 32473TIP3 OH253992 1.851 10.550 1.685 0.8300 0.2021 -0.4898 32473TIP3 H153993 1.809 10.464 1.686 -1.4172 1.2104 -1.5549 32473TIP3 H253994 1.811 10.597 1.759 2.7166 0.0887 0.6668 32474TIP3 OH253995 8.250 10.867 9.146 0.4532 -0.3007 -0.6067 32474TIP3 H153996 8.201 10.913 9.215 1.6890 0.6118 -0.3043 32474TIP3 H253997 8.257 10.932 9.075 0.5360 -0.7048 -0.9709 32475TIP3 OH253998 0.738 9.974 2.685 -0.0554 0.1161 -0.1322 32475TIP3 H153999 0.661 10.005 2.636 -1.3255 -1.9538 0.4080 32475TIP3 H254000 0.763 9.893 2.640 0.8829 -0.0061 0.5932 32476TIP3 OH254001 8.827 3.780 0.598 -0.0375 -0.4397 0.2926 32476TIP3 H154002 8.850 3.862 0.641 3.5862 -1.6682 1.0819 32476TIP3 H254003 8.849 3.794 0.506 2.2867 -0.9510 0.7072 32477TIP3 OH254004 7.098 8.206 2.403 -0.4110 0.1468 0.0431 32477TIP3 H154005 7.097 8.112 2.423 -0.6192 0.3712 1.1751 32477TIP3 H254006 7.037 8.244 2.466 -0.4733 1.0256 -0.5336 32478TIP3 OH254007 9.586 4.279 3.153 0.0989 0.5411 -0.2685 32478TIP3 H154008 9.509 4.260 3.207 -1.0980 -0.4256 -2.2099 32478TIP3 H254009 9.615 4.193 3.123 1.1762 1.0062 -0.6014 32479TIP3 OH254010 0.835 8.596 3.891 -0.7011 0.1735 0.0849 32479TIP3 H154011 0.846 8.691 3.895 2.7641 -0.1600 1.5805 32479TIP3 H254012 0.919 8.560 3.919 -2.2637 -3.3849 0.8230 32480TIP3 OH254013 10.814 8.848 1.751 -0.2663 -0.4227 0.2572 32480TIP3 H154014 10.860 8.931 1.749 2.1528 -1.6855 0.4326 32480TIP3 H254015 10.743 8.861 1.814 -0.2477 1.6082 -0.0700 32481TIP3 OH254016 4.405 0.933 13.539 -0.2891 -0.7828 0.1619 32481TIP3 H154017 4.379 0.900 13.626 -0.8938 -0.6058 0.0486 32481TIP3 H254018 4.474 0.872 13.511 -1.2266 -1.8283 0.0555 32482TIP3 OH254019 4.193 10.227 3.347 0.6147 0.2761 -0.4274 32482TIP3 H154020 4.173 10.145 3.301 0.8750 -0.5966 0.9383 32482TIP3 H254021 4.108 10.269 3.359 0.4664 0.1642 -1.0645 32483TIP3 OH254022 5.296 8.079 11.132 -0.0718 0.1079 -0.2274 32483TIP3 H154023 5.326 7.990 11.113 -1.6672 -0.4036 -0.5143 32483TIP3 H254024 5.291 8.122 11.047 -0.3029 0.1312 -0.2030 32484TIP3 OH254025 9.532 2.645 3.593 -0.1820 -0.4248 0.5641 32484TIP3 H154026 9.616 2.691 3.588 -0.7156 0.6673 1.3726 32484TIP3 H254027 9.528 2.594 3.512 1.6851 -1.2581 0.9261 32485TIP3 OH254028 0.074 9.961 0.856 0.1087 0.3767 0.3091 32485TIP3 H154029 0.074 9.881 0.802 0.9231 1.5077 -1.4543 32485TIP3 H254030 0.047 9.931 0.943 -3.1582 -1.2851 -1.0952 32486TIP3 OH254031 8.293 8.719 13.576 -0.1318 -0.5506 0.0820 32486TIP3 H154032 8.328 8.801 13.542 -1.5204 -0.1863 -0.5438 32486TIP3 H254033 8.370 8.669 13.603 0.6682 1.4973 1.8025 32487TIP3 OH254034 0.815 4.756 11.537 -0.5908 0.2297 -0.0525 32487TIP3 H154035 0.729 4.762 11.577 -0.3143 2.2454 0.3290 32487TIP3 H254036 0.856 4.841 11.553 1.3407 -0.5358 -0.5340 32488TIP3 OH254037 11.282 6.837 2.909 -0.1696 -0.1005 -0.0220 32488TIP3 H154038 11.348 6.774 2.936 -0.1842 -0.3900 -0.6632 32488TIP3 H254039 11.300 6.914 2.963 -0.2707 -0.7059 0.8968 32489TIP3 OH254040 0.755 3.265 2.611 -0.0960 0.3503 -0.4562 32489TIP3 H154041 0.722 3.354 2.620 -1.3573 -0.1146 -0.2281 32489TIP3 H254042 0.774 3.237 2.701 1.3277 0.7342 -0.6106 32490TIP3 OH254043 2.996 9.618 1.239 -0.1785 -0.2608 -0.3563 32490TIP3 H154044 3.051 9.637 1.315 -0.3515 -0.9099 -0.0579 32490TIP3 H254045 2.991 9.522 1.236 -1.8813 -0.2294 0.0833 32491TIP3 OH254046 7.777 9.576 1.670 0.1936 -0.6409 0.2680 32491TIP3 H154047 7.870 9.574 1.649 0.3586 -0.5048 0.9697 32491TIP3 H254048 7.735 9.611 1.591 0.6378 -1.4845 -0.3635 32492TIP3 OH254049 5.672 3.133 0.333 0.6072 -0.0602 -0.7527 32492TIP3 H154050 5.765 3.123 0.312 0.3954 -0.5887 -1.4734 32492TIP3 H254051 5.631 3.157 0.250 0.2779 1.4703 -0.1809 32493TIP3 OH254052 5.985 10.879 11.350 0.2136 -0.7653 -0.1853 32493TIP3 H154053 6.015 10.850 11.436 2.1477 0.0719 -0.5227 32493TIP3 H254054 6.000 10.803 11.293 0.7795 -0.6714 -0.1618 32494TIP3 OH254055 3.341 8.697 3.704 -0.0323 -0.2965 0.6314 32494TIP3 H154056 3.416 8.755 3.716 -0.0637 -0.4737 1.7648 32494TIP3 H254057 3.296 8.698 3.789 -0.8812 -0.7964 0.2018 32495TIP3 OH254058 8.578 0.384 3.354 0.1112 -0.3455 0.2026 32495TIP3 H154059 8.500 0.387 3.298 0.9118 0.6417 -0.9115 32495TIP3 H254060 8.608 0.475 3.357 2.4382 -0.9757 -1.1967 32496TIP3 OH254061 1.757 9.237 10.639 -0.0187 -0.2420 0.2020 32496TIP3 H154062 1.852 9.238 10.643 0.0615 -2.9626 1.0527 32496TIP3 H254063 1.729 9.256 10.728 -0.2522 -0.0579 0.0899 32497TIP3 OH254064 9.630 1.740 9.389 0.0154 -0.4423 -0.7132 32497TIP3 H154065 9.662 1.660 9.429 1.6604 0.9343 0.9003 32497TIP3 H254066 9.703 1.772 9.336 -0.8038 -0.2595 -1.7756 32498TIP3 OH254067 3.323 10.267 1.334 -0.0156 -0.4258 0.7494 32498TIP3 H154068 3.372 10.258 1.252 0.9430 0.6951 1.1717 32498TIP3 H254069 3.307 10.361 1.343 1.8447 -0.2204 2.8961 32499TIP3 OH254070 4.334 4.613 12.358 0.0558 -0.0907 0.0799 32499TIP3 H154071 4.296 4.565 12.431 -0.0811 0.1094 0.1413 32499TIP3 H254072 4.307 4.565 12.280 -1.9312 1.0844 -0.0239 32500TIP3 OH254073 5.045 5.517 4.080 -0.3396 0.2415 -0.0439 32500TIP3 H154074 5.012 5.596 4.121 1.3439 0.6082 0.6983 32500TIP3 H254075 5.035 5.449 4.146 0.2759 0.3372 0.1551 32501TIP3 OH254076 5.370 10.655 12.274 -0.1475 0.3943 -0.1801 32501TIP3 H154077 5.309 10.653 12.200 -0.5921 2.2917 0.0767 32501TIP3 H254078 5.314 10.643 12.351 -0.0136 0.7986 -0.0202 32502TIP3 OH254079 6.873 11.026 2.769 0.0344 -0.1094 -0.4406 32502TIP3 H154080 6.822 11.052 2.845 0.9764 -0.7620 0.4499 32502TIP3 H254081 6.951 11.081 2.772 0.8724 -1.2742 0.0573 32503TIP3 OH254082 10.245 1.117 4.134 -0.0741 0.5999 0.1209 32503TIP3 H154083 10.277 1.026 4.131 0.3434 0.7343 0.4321 32503TIP3 H254084 10.196 1.122 4.216 0.7284 0.9205 0.5934 32504TIP3 OH254085 2.833 11.188 1.081 0.0560 0.0549 0.8347 32504TIP3 H154086 2.772 11.196 1.008 0.6805 3.8660 0.5388 32504TIP3 H254087 2.777 11.182 1.159 -0.7438 1.5246 0.4103 32505TIP3 OH254088 0.690 1.627 3.600 -0.2035 0.0496 0.8129 32505TIP3 H154089 0.736 1.604 3.519 0.4475 -0.2467 1.2579 32505TIP3 H254090 0.604 1.656 3.571 0.3150 0.7831 -0.0612 32506TIP3 OH254091 7.030 4.492 12.861 0.3454 0.3949 0.3395 32506TIP3 H154092 7.024 4.568 12.804 1.0160 0.1307 -0.0992 32506TIP3 H254093 7.038 4.529 12.949 0.6989 0.8378 0.1249 32507TIP3 OH254094 10.673 9.759 0.117 -1.0870 -0.5849 -0.2775 32507TIP3 H154095 10.733 9.833 0.115 -1.0617 -0.5210 1.2689 32507TIP3 H254096 10.693 9.714 0.200 -3.3213 -0.4089 0.4332 32508TIP3 OH254097 8.013 8.967 4.146 0.1993 0.3482 0.1117 32508TIP3 H154098 8.056 9.001 4.068 2.2193 1.2809 1.5484 32508TIP3 H254099 8.002 9.043 4.204 0.4219 -0.5961 1.4531 32509TIP3 OH254100 10.276 5.958 9.289 0.6540 -0.4699 0.1670 32509TIP3 H154101 10.308 5.925 9.206 -0.1313 -1.2490 0.1531 32509TIP3 H254102 10.349 5.946 9.350 0.7274 -1.3114 -0.0742 32510TIP3 OH254103 5.931 5.497 3.700 -0.3832 0.1984 0.1449 32510TIP3 H154104 5.903 5.444 3.625 4.8287 -0.1788 -1.8942 32510TIP3 H254105 5.986 5.438 3.752 0.3562 1.8916 1.3744 32511TIP3 OH254106 1.576 8.504 10.579 0.1756 0.1745 -0.2815 32511TIP3 H154107 1.501 8.521 10.522 -0.1487 2.5904 0.7301 32511TIP3 H254108 1.640 8.572 10.557 0.8770 -0.0864 0.8276 32512TIP3 OH254109 8.285 4.825 4.832 0.0796 0.3765 -0.6098 32512TIP3 H154110 8.318 4.739 4.859 -1.2423 -0.3962 -1.3573 32512TIP3 H254111 8.364 4.875 4.810 0.8434 -0.8107 -0.6715 32513TIP3 OH254112 6.716 1.584 3.448 -0.5384 -0.1630 -0.5190 32513TIP3 H154113 6.634 1.589 3.400 -0.8483 -1.3868 -0.1568 32513TIP3 H254114 6.754 1.672 3.440 -0.7702 -0.2036 -2.6045 32514TIP3 OH254115 5.538 1.604 8.933 -0.0566 -0.4680 0.0643 32514TIP3 H154116 5.526 1.669 8.864 1.2396 -0.9169 -0.6174 32514TIP3 H254117 5.481 1.634 9.004 1.6891 2.3622 0.4480 32515TIP3 OH254118 0.658 4.155 9.639 0.1842 0.3734 0.1854 32515TIP3 H154119 0.718 4.219 9.601 -1.5055 2.1453 0.3736 32515TIP3 H254120 0.647 4.183 9.730 0.7172 -1.2176 0.7725 32516TIP3 OH254121 1.340 11.455 1.012 -0.1789 0.1399 -0.5983 32516TIP3 H154122 1.313 11.538 1.049 1.1298 -0.0120 0.7808 32516TIP3 H254123 1.410 11.477 0.950 -0.7142 0.1711 -1.2007 32517TIP3 OH254124 1.385 9.535 10.080 -0.2723 0.2575 0.5872 32517TIP3 H154125 1.401 9.628 10.062 0.7829 0.2056 1.2103 32517TIP3 H254126 1.407 9.524 10.172 -2.6576 -0.1419 1.1729 32518TIP3 OH254127 2.156 9.094 4.487 -0.3096 0.2004 0.4764 32518TIP3 H154128 2.220 9.069 4.554 -0.6196 -0.1114 0.6532 32518TIP3 H254129 2.089 9.027 4.490 0.4601 -0.7288 -1.2487 32519TIP3 OH254130 3.485 5.806 2.437 0.1360 0.0214 -0.4492 32519TIP3 H154131 3.579 5.790 2.422 0.3155 1.4250 -0.9711 32519TIP3 H254132 3.447 5.809 2.350 0.2859 3.1420 -0.5068 32520TIP3 OH254133 2.986 8.880 1.296 0.4541 0.1950 0.4139 32520TIP3 H154134 3.004 8.790 1.322 -0.5511 0.1632 1.0442 32520TIP3 H254135 3.027 8.889 1.210 -0.9272 -1.4038 -0.4637 32521TIP3 OH254136 1.123 11.068 9.710 -0.2093 0.0695 0.4892 32521TIP3 H154137 1.064 11.002 9.746 0.0393 -0.8364 -0.6683 32521TIP3 H254138 1.203 11.059 9.762 0.1396 -1.2056 -0.2022 32522TIP3 OH254139 2.582 7.862 10.848 0.1327 0.6924 0.0137 32522TIP3 H154140 2.635 7.814 10.912 -2.0078 -0.7540 0.7874 32522TIP3 H254141 2.544 7.934 10.899 -0.7980 0.1156 0.1427 32523TIP3 OH254142 7.027 10.860 12.132 0.2782 -0.1347 0.5931 32523TIP3 H154143 7.032 10.951 12.104 -0.0978 -0.3867 -0.3351 32523TIP3 H254144 6.933 10.840 12.132 0.2256 -0.0408 2.4321 32524TIP3 OH254145 4.830 2.220 2.938 0.5872 -0.2613 -0.1254 32524TIP3 H154146 4.821 2.128 2.912 -2.2213 -0.2237 0.4539 32524TIP3 H254147 4.787 2.225 3.023 1.1642 1.5052 0.0919 32525TIP3 OH254148 7.652 11.405 3.243 -0.0806 0.1111 -0.6571 32525TIP3 H154149 7.670 11.490 3.285 -1.4865 0.8387 -1.4721 32525TIP3 H254150 7.726 11.393 3.184 -0.0321 0.9326 -0.7799 32526TIP3 OH254151 3.986 9.217 13.319 0.2374 0.1361 0.4693 32526TIP3 H154152 3.983 9.261 13.234 -0.0733 -1.9116 -0.6402 32526TIP3 H254153 3.898 9.228 13.356 -0.5527 -1.4260 -0.8377 32527TIP3 OH254154 0.269 5.612 4.226 -0.4791 -0.5383 -0.0501 32527TIP3 H154155 0.219 5.660 4.159 -0.4601 -0.3274 0.0857 32527TIP3 H254156 0.207 5.598 4.297 -0.1151 0.5092 0.4993 32528TIP3 OH254157 2.077 5.897 3.826 0.9032 0.0283 -0.4273 32528TIP3 H154158 2.123 5.852 3.897 2.1618 -0.3463 -1.4380 32528TIP3 H254159 2.009 5.835 3.799 -0.1600 0.5212 0.9732 32529TIP3 OH254160 10.839 1.999 10.006 0.2065 0.6059 0.5320 32529TIP3 H154161 10.765 1.983 9.948 -0.8048 -0.3994 2.0466 32529TIP3 H254162 10.836 2.094 10.022 -0.1436 0.7249 -0.1755 32530TIP3 OH254163 0.657 8.130 3.431 -0.7160 0.0411 0.0424 32530TIP3 H154164 0.731 8.080 3.464 -0.5503 0.7684 0.8177 32530TIP3 H254165 0.600 8.141 3.507 -1.1191 0.3655 -0.3008 32531TIP3 OH254166 1.517 6.946 2.277 0.1041 0.0542 0.2991 32531TIP3 H154167 1.524 6.916 2.368 0.2164 2.2343 1.0618 32531TIP3 H254168 1.454 6.886 2.237 -0.0116 -0.8956 1.8331 32532TIP3 OH254169 2.595 2.858 3.983 -0.0533 0.1468 -0.6615 32532TIP3 H154170 2.545 2.817 3.912 1.5523 -1.8188 -0.7518 32532TIP3 H254171 2.637 2.785 4.028 0.1507 1.4744 1.4282 32533TIP3 OH254172 2.746 5.782 0.347 -0.1212 0.3756 0.5064 32533TIP3 H154173 2.766 5.790 0.440 0.2549 -1.0612 0.5750 32533TIP3 H254174 2.830 5.768 0.305 -0.4194 -0.3664 0.1353 32534TIP3 OH254175 11.490 6.689 12.908 -0.0941 1.0084 -0.0004 32534TIP3 H154176 11.444 6.755 12.856 -0.7065 0.9548 0.4553 32534TIP3 H254177 11.502 6.729 12.993 0.1508 0.7867 0.0715 32535TIP3 OH254178 1.359 3.032 3.171 -0.3425 0.4456 -0.5677 32535TIP3 H154179 1.369 2.951 3.220 -2.4826 -0.8861 -2.1864 32535TIP3 H254180 1.448 3.053 3.142 0.3995 -0.7463 0.7378 32536TIP3 OH254181 5.009 9.652 2.809 0.0524 -0.2618 0.1777 32536TIP3 H154182 5.011 9.746 2.825 -1.5599 0.1353 -1.6347 32536TIP3 H254183 5.063 9.640 2.730 1.3835 -1.0813 1.1676 32537TIP3 OH254184 2.750 9.418 3.667 0.0357 -0.6442 -0.0756 32537TIP3 H154185 2.733 9.364 3.590 -2.4042 -0.2546 0.0952 32537TIP3 H254186 2.727 9.362 3.741 -1.7114 0.2601 0.1372 32538TIP3 OH254187 11.176 5.075 1.843 -0.3069 -0.4200 0.3711 32538TIP3 H154188 11.205 5.167 1.843 -0.0475 -0.4921 -0.6841 32538TIP3 H254189 11.206 5.041 1.927 -0.2194 0.3994 0.6874 32539TIP3 OH254190 9.613 3.815 0.817 0.0951 0.2061 0.1888 32539TIP3 H154191 9.537 3.770 0.855 -0.8342 0.1467 -1.6357 32539TIP3 H254192 9.688 3.781 0.867 -0.7748 -1.8724 0.2096 32540TIP3 OH254193 7.583 9.385 2.539 -0.1675 0.1361 0.0843 32540TIP3 H154194 7.575 9.359 2.447 0.9269 -0.2834 0.0916 32540TIP3 H254195 7.587 9.481 2.536 -1.3214 0.1928 -0.1894 32541TIP3 OH254196 2.807 4.483 9.113 -0.3990 -0.2395 0.8664 32541TIP3 H154197 2.747 4.556 9.096 1.5985 1.2063 -0.4210 32541TIP3 H254198 2.750 4.407 9.121 -2.3489 0.6485 -2.5093 32542TIP3 OH254199 11.184 1.518 10.960 -0.5843 0.3590 -0.3189 32542TIP3 H154200 11.125 1.548 11.029 -0.8569 1.9463 -1.1943 32542TIP3 H254201 11.269 1.555 10.984 -0.3826 -0.2151 -0.1354 32543TIP3 OH254202 0.556 9.505 10.764 -0.2761 0.4592 -0.2641 32543TIP3 H154203 0.471 9.460 10.761 0.1573 -0.3951 -0.1022 32543TIP3 H254204 0.562 9.550 10.680 0.2429 -1.6495 -1.4427 32544TIP3 OH254205 4.761 4.682 12.227 0.3574 0.1625 -0.4035 32544TIP3 H154206 4.727 4.733 12.301 0.8885 0.1939 -0.1810 32544TIP3 H254207 4.840 4.728 12.200 0.7278 -0.4267 -0.3389 32545TIP3 OH254208 3.473 9.225 12.365 -0.0706 -0.1941 0.1033 32545TIP3 H154209 3.474 9.259 12.454 0.3703 -1.3639 0.5578 32545TIP3 H254210 3.418 9.147 12.369 -0.0961 -0.2208 -0.6595 32546TIP3 OH254211 1.134 5.994 4.014 0.1713 -0.2292 -0.4807 32546TIP3 H154212 1.183 6.068 3.978 0.1141 0.6519 1.1497 32546TIP3 H254213 1.200 5.925 4.024 1.2049 0.9657 1.7519 32547TIP3 OH254214 1.103 7.118 11.847 0.0151 0.4792 0.1952 32547TIP3 H154215 1.177 7.179 11.857 0.8460 -0.3166 -0.9008 32547TIP3 H254216 1.029 7.165 11.886 0.7689 1.9045 0.0094 32548TIP3 OH254217 10.873 9.975 11.502 0.5441 -0.4500 -0.1487 32548TIP3 H154218 10.838 9.923 11.574 -0.0185 -1.0493 -0.8461 32548TIP3 H254219 10.954 10.013 11.538 1.0906 -1.9707 0.3046 32549TIP3 OH254220 4.577 6.897 3.241 -0.5270 -0.2139 0.4198 32549TIP3 H154221 4.547 6.944 3.162 1.9984 0.2149 -0.3766 32549TIP3 H254222 4.608 6.966 3.299 1.3044 -0.7065 0.0936 32550TIP3 OH254223 4.894 3.579 13.085 -0.1829 0.7872 -0.0885 32550TIP3 H154224 4.967 3.636 13.060 0.4698 0.0222 0.0442 32550TIP3 H254225 4.887 3.516 13.013 0.7140 -0.4790 0.8764 32551TIP3 OH254226 7.543 10.585 8.696 -0.0345 -0.1114 0.2862 32551TIP3 H154227 7.529 10.621 8.783 -4.3959 1.0769 -0.6497 32551TIP3 H254228 7.527 10.491 8.707 -0.2333 -0.0156 0.8600 32552TIP3 OH254229 6.934 0.838 4.148 -0.6616 -0.0944 0.7328 32552TIP3 H154230 6.865 0.825 4.083 1.0546 -4.8166 -0.5395 32552TIP3 H254231 6.958 0.749 4.175 2.2097 1.4774 4.1291 32553TIP3 OH254232 1.893 11.457 10.284 0.3948 -0.1776 -0.9316 32553TIP3 H154233 1.955 11.460 10.211 1.1521 0.9150 -0.2645 32553TIP3 H254234 1.937 11.406 10.351 1.6196 2.4509 0.4131 32554TIP3 OH254235 2.979 6.540 10.721 -0.2772 0.3301 -0.2194 32554TIP3 H154236 2.953 6.620 10.768 -1.8526 -1.9917 3.2854 32554TIP3 H254237 2.897 6.506 10.686 0.0127 -0.7873 0.1688 32555TIP3 OH254238 2.930 9.091 9.671 0.6689 -0.5189 -0.1607 32555TIP3 H154239 2.932 9.185 9.656 -0.8260 -0.8044 -2.8612 32555TIP3 H254240 3.017 9.061 9.647 1.1370 0.1515 0.6672 32556TIP3 OH254241 2.647 2.913 3.308 0.3945 -0.1508 0.2495 32556TIP3 H154242 2.657 3.008 3.313 0.5701 0.0919 -2.7515 32556TIP3 H254243 2.565 2.900 3.260 1.7015 -1.3824 -1.8074 32557TIP3 OH254244 3.039 0.574 11.672 -0.3994 0.1130 0.5408 32557TIP3 H154245 3.133 0.576 11.658 -0.2177 -2.6770 0.8475 32557TIP3 H254246 3.001 0.597 11.587 0.5222 1.0466 0.3607 32558TIP3 OH254247 8.058 6.012 3.064 -0.9733 -1.1554 -0.4819 32558TIP3 H154248 8.021 5.924 3.060 0.9742 -2.0523 0.3545 32558TIP3 H254249 8.121 6.009 3.135 -0.4827 0.7774 -0.7794 32559TIP3 OH254250 0.223 10.378 3.647 0.6109 -0.2892 -0.1886 32559TIP3 H154251 0.142 10.426 3.662 1.4668 1.2883 -0.3865 32559TIP3 H254252 0.207 10.291 3.683 -1.3382 -0.1899 -0.6852 32560TIP3 OH254253 2.155 7.632 1.158 0.7146 0.2137 0.0629 32560TIP3 H154254 2.173 7.542 1.131 0.6171 0.2531 -0.1298 32560TIP3 H254255 2.200 7.686 1.094 -0.3049 0.3201 -0.5772 32561TIP3 OH254256 4.480 10.430 13.192 -0.3652 0.4506 0.2265 32561TIP3 H154257 4.524 10.407 13.274 -2.2499 -0.6520 1.0010 32561TIP3 H254258 4.408 10.487 13.219 -1.2891 -0.3020 -0.5977 32562TIP3 OH254259 1.562 0.258 13.545 -0.0261 0.5966 -0.4513 32562TIP3 H154260 1.528 0.302 13.467 -1.3597 0.5930 0.0969 32562TIP3 H254261 1.538 0.315 13.617 -0.9660 -0.5480 0.1783 32563TIP3 OH254262 1.682 11.061 1.841 0.2252 -0.5539 -0.7721 32563TIP3 H154263 1.763 11.041 1.889 -1.1866 -1.1150 1.5401 32563TIP3 H254264 1.675 10.991 1.776 1.0519 -1.0995 -0.2946 32564TIP3 OH254265 1.792 11.124 4.829 -0.6460 0.0713 0.0297 32564TIP3 H154266 1.799 11.042 4.879 1.8308 1.6483 2.6257 32564TIP3 H254267 1.706 11.160 4.852 -0.6779 -0.5801 0.9859 32565TIP3 OH254268 5.225 10.851 2.567 -0.2299 0.7952 0.4867 32565TIP3 H154269 5.219 10.852 2.663 0.1157 1.1366 0.5086 32565TIP3 H254270 5.297 10.911 2.547 -0.4453 0.8997 0.0005 32566TIP3 OH254271 9.366 8.827 3.371 0.0853 0.3251 0.4548 32566TIP3 H154272 9.437 8.765 3.355 -0.2946 0.1588 -0.6982 32566TIP3 H254273 9.408 8.904 3.409 0.4035 -1.0962 3.2096 32567TIP3 OH254274 7.275 5.651 5.027 -0.1674 0.0974 -0.0754 32567TIP3 H154275 7.352 5.687 4.982 -1.4327 1.1796 -1.5131 32567TIP3 H254276 7.283 5.557 5.016 0.4728 0.2435 -1.0625 32568TIP3 OH254277 10.809 7.944 10.423 -0.2299 0.2721 -0.1560 32568TIP3 H154278 10.721 7.971 10.449 -0.3662 -1.1413 0.9982 32568TIP3 H254279 10.798 7.855 10.388 0.8935 -0.5992 1.5248 32569TIP3 OH254280 2.612 6.698 4.531 0.2806 -0.0607 -0.0680 32569TIP3 H154281 2.592 6.656 4.615 -0.8389 1.0503 0.2533 32569TIP3 H254282 2.674 6.768 4.553 -0.0800 0.2873 -0.1352 32570TIP3 OH254283 0.631 5.215 3.127 0.1394 -0.2883 -0.3462 32570TIP3 H154284 0.595 5.287 3.074 0.5652 0.0447 -0.1837 32570TIP3 H254285 0.726 5.228 3.124 0.3249 -1.7137 -1.5582 32571TIP3 OH254286 0.092 5.437 3.079 0.8974 -0.2258 0.3177 32571TIP3 H154287 0.181 5.447 3.112 1.4674 -1.6715 -0.6628 32571TIP3 H254288 0.103 5.391 2.996 -0.8898 -2.0911 1.0445 32572TIP3 OH254289 2.616 10.745 2.305 -0.3974 0.0183 0.3217 32572TIP3 H154290 2.698 10.735 2.352 0.6712 -0.4748 -1.5436 32572TIP3 H254291 2.614 10.837 2.279 1.1878 -0.5807 -2.2982 32573TIP3 OH254292 4.202 2.045 3.808 0.3532 -0.1552 0.3625 32573TIP3 H154293 4.136 2.023 3.741 -0.8058 -0.9160 1.6890 32573TIP3 H254294 4.187 1.981 3.877 1.5876 0.5524 1.3191 32574TIP3 OH254295 10.794 11.295 3.504 0.4394 -0.1934 0.0044 32574TIP3 H154296 10.807 11.204 3.530 1.9666 0.3359 1.2582 32574TIP3 H254297 10.813 11.345 3.583 1.2915 1.2966 -1.1025 32575TIP3 OH254298 3.677 7.681 1.657 -0.1695 -0.0523 -0.0639 32575TIP3 H154299 3.711 7.659 1.744 1.4146 -0.5249 -0.7618 32575TIP3 H254300 3.698 7.605 1.602 -3.0693 -0.6978 -0.4347 32576TIP3 OH254301 6.456 7.831 11.546 -0.1508 0.0606 -0.2066 32576TIP3 H154302 6.535 7.777 11.555 -1.7013 -2.0782 1.8769 32576TIP3 H254303 6.470 7.880 11.465 2.9030 -0.8740 -0.3832 32577TIP3 OH254304 5.491 6.603 4.166 0.3442 0.0783 -0.1696 32577TIP3 H154305 5.510 6.696 4.153 1.7159 -0.1903 -0.2405 32577TIP3 H254306 5.403 6.602 4.202 -0.1306 1.3397 -1.1992 32578TIP3 OH254307 1.252 1.858 12.152 -0.7961 0.2093 0.5202 32578TIP3 H154308 1.302 1.793 12.102 -1.7819 -1.5327 1.6890 32578TIP3 H254309 1.311 1.934 12.158 0.1458 -0.2903 -1.4469 32579TIP3 OH254310 8.895 4.228 12.293 0.2575 0.3219 0.0167 32579TIP3 H154311 8.832 4.291 12.258 -1.7622 -0.4986 1.9423 32579TIP3 H254312 8.970 4.282 12.318 0.6858 1.2445 -2.8981 32580TIP3 OH254313 0.918 4.391 2.041 0.0808 0.3523 0.6741 32580TIP3 H154314 0.972 4.401 1.963 -1.2669 1.5663 -0.1622 32580TIP3 H254315 0.897 4.298 2.044 0.8088 0.1620 0.0403 32581TIP3 OH254316 0.624 4.393 13.148 -0.5031 0.0008 -0.0590 32581TIP3 H154317 0.568 4.468 13.167 -1.5317 -1.0369 1.2386 32581TIP3 H254318 0.701 4.406 13.203 -0.3889 0.4078 -0.3100 32582TIP3 OH254319 2.468 11.435 5.201 -0.1880 0.3004 -0.2380 32582TIP3 H154320 2.522 11.478 5.267 0.6079 1.4859 -1.6035 32582TIP3 H254321 2.382 11.427 5.242 0.6116 -0.2783 1.4341 32583TIP3 OH254322 4.514 2.629 3.674 0.1290 -0.8164 0.2328 32583TIP3 H154323 4.499 2.670 3.759 -0.2908 -0.7769 0.1424 32583TIP3 H254324 4.429 2.591 3.651 0.1007 -0.3951 -0.3907 32584TIP3 OH254325 11.628 8.260 13.561 0.3532 0.3676 -0.8875 32584TIP3 H154326 11.571 8.288 13.490 0.4522 -0.1038 -1.1591 32584TIP3 H254327 11.607 8.167 13.573 -0.0643 0.5703 0.0787 32585TIP3 OH254328 10.564 11.237 3.882 -0.0038 0.0844 0.0268 32585TIP3 H154329 10.472 11.250 3.906 0.0440 0.9015 -0.1878 32585TIP3 H254330 10.607 11.216 3.965 -0.3747 -0.2603 0.1379 32586TIP3 OH254331 1.104 1.064 12.352 -0.0570 -0.1276 0.0354 32586TIP3 H154332 1.011 1.041 12.347 -0.1285 0.2803 -0.6254 32586TIP3 H254333 1.110 1.127 12.424 0.1205 -2.0263 1.7975 32587TIP3 OH254334 11.168 8.923 4.220 0.3784 -0.3676 0.5160 32587TIP3 H154335 11.195 8.913 4.128 1.3147 -1.2455 0.8724 32587TIP3 H254336 11.093 8.982 4.216 1.9790 1.7477 -0.5908 32588TIP3 OH254337 7.610 9.532 0.435 0.5793 -0.1378 0.8057 32588TIP3 H154338 7.622 9.464 0.368 -1.3680 1.2800 -1.1242 32588TIP3 H254339 7.579 9.484 0.511 0.8459 -1.6033 0.0362 32589TIP3 OH254340 8.741 2.971 13.646 -0.0473 -0.1826 -0.0189 32589TIP3 H154341 8.700 3.047 13.604 -0.4843 -0.4679 -0.1194 32589TIP3 H254342 8.678 2.900 13.633 0.6011 -0.7047 -0.4160 32590TIP3 OH254343 2.965 3.301 9.063 0.2702 0.3752 0.1318 32590TIP3 H154344 3.005 3.312 8.976 -1.1988 -1.3948 -0.8152 32590TIP3 H254345 2.923 3.385 9.080 -2.7612 -0.3321 -2.7098 32591TIP3 OH254346 10.731 7.817 3.822 0.1255 -0.5753 1.0868 32591TIP3 H154347 10.652 7.843 3.870 -0.2102 0.6316 -0.0769 32591TIP3 H254348 10.792 7.889 3.836 0.2767 -0.5480 0.3001 32592TIP3 OH254349 8.199 5.069 4.563 0.6762 0.2996 0.7612 32592TIP3 H154350 8.115 5.105 4.592 -0.5775 -0.7252 -1.3584 32592TIP3 H254351 8.176 4.988 4.518 2.6586 0.6613 -1.0489 32593TIP3 OH254352 0.083 1.158 1.304 0.2695 0.1582 0.3892 32593TIP3 H154353 0.139 1.187 1.376 1.2004 -1.5551 0.4247 32593TIP3 H254354 0.120 1.200 1.227 -0.9939 2.3535 0.9010 32594TIP3 OH254355 3.151 0.966 10.859 -1.1718 -0.4716 0.3102 32594TIP3 H154356 3.109 0.992 10.777 2.4665 0.8592 -1.3672 32594TIP3 H254357 3.183 1.048 10.896 0.7032 -1.4236 0.9176 32595TIP3 OH254358 0.116 10.246 12.070 -0.4041 0.1364 0.2667 32595TIP3 H154359 0.208 10.225 12.056 -0.1137 1.7487 -0.4114 32595TIP3 H254360 0.084 10.176 12.127 1.3345 -0.2227 0.8507 32596TIP3 OH254361 9.856 5.147 12.636 0.0888 -0.3184 -0.4873 32596TIP3 H154362 9.771 5.183 12.613 -0.4197 -0.4527 1.0589 32596TIP3 H254363 9.904 5.142 12.553 -0.6929 1.6018 -1.0918 32597TIP3 OH254364 4.255 6.622 5.039 0.6672 0.3325 -0.3339 32597TIP3 H154365 4.201 6.678 5.094 0.2033 2.0893 -2.4217 32597TIP3 H254366 4.194 6.581 4.978 1.4157 0.7076 -1.3814 32598TIP3 OH254367 6.328 9.746 4.531 -0.1645 -0.0710 -0.3752 32598TIP3 H154368 6.410 9.708 4.563 -1.2564 -0.8939 1.6328 32598TIP3 H254369 6.315 9.824 4.585 -1.4028 -0.7571 0.3592 32599TIP3 OH254370 6.735 10.204 2.371 0.5211 0.7980 0.4433 32599TIP3 H154371 6.712 10.131 2.428 -0.4037 1.7609 1.3483 32599TIP3 H254372 6.825 10.186 2.343 0.3672 -0.5808 0.7744 32600TIP3 OH254373 9.971 1.000 4.118 0.2216 -0.1129 -0.2503 32600TIP3 H154374 10.026 0.972 4.191 -0.3256 -0.6832 -0.0543 32600TIP3 H254375 9.959 0.921 4.065 -0.3178 0.0377 -0.3549 32601TIP3 OH254376 4.832 9.428 1.281 0.3121 -0.5934 0.2789 32601TIP3 H154377 4.814 9.518 1.255 2.0216 0.2593 1.8684 32601TIP3 H254378 4.767 9.376 1.234 -0.0400 1.3471 -1.4945 32602TIP3 OH254379 3.129 0.031 10.756 0.3317 -0.0931 -0.7725 32602TIP3 H154380 3.111 -0.017 10.675 1.9187 0.2944 -1.4004 32602TIP3 H254381 3.219 0.007 10.778 -0.2191 -0.5636 1.1622 32603TIP3 OH254382 4.815 8.924 3.040 0.1049 -0.1074 -0.1744 32603TIP3 H154383 4.775 8.838 3.051 1.0943 -0.4379 1.1965 32603TIP3 H254384 4.852 8.922 2.952 -0.4300 -0.8425 -0.3954 32604TIP3 OH254385 3.174 11.446 2.360 -0.3488 0.5458 0.7609 32604TIP3 H154386 3.168 11.358 2.325 0.7395 1.3580 -1.6578 32604TIP3 H254387 3.165 11.435 2.455 0.9359 -2.2684 0.6387 32605TIP3 OH254388 1.492 0.025 0.060 0.2798 -0.0726 0.2737 32605TIP3 H154389 1.516 0.078 -0.016 -1.1395 -0.6234 -0.5951 32605TIP3 H254390 1.571 -0.025 0.080 0.9039 0.6240 -0.3708 32606TIP3 OH254391 5.005 9.148 3.057 -0.0007 -0.6928 -0.3423 32606TIP3 H154392 4.934 9.211 3.045 0.9432 0.2393 -1.2002 32606TIP3 H254393 4.960 9.064 3.065 -1.2362 -0.0581 -0.2337 32607TIP3 OH254394 6.920 10.800 0.518 0.2648 0.8147 0.3649 32607TIP3 H154395 6.884 10.770 0.602 -0.0238 0.4629 0.1213 32607TIP3 H254396 7.004 10.755 0.511 -0.3232 -0.2357 -0.1603 32608TIP3 OH254397 7.752 6.661 3.478 -0.3111 -0.0151 0.1745 32608TIP3 H154398 7.779 6.579 3.520 0.7885 0.2944 0.1207 32608TIP3 H254399 7.674 6.688 3.526 0.8981 0.3281 2.0763 32609TIP3 OH254400 1.507 5.802 11.936 -0.3955 -0.0202 0.0534 32609TIP3 H154401 1.575 5.834 11.996 2.6122 -0.2842 -2.8902 32609TIP3 H254402 1.463 5.881 11.905 0.7298 0.4989 -0.2843 32610TIP3 OH254403 5.321 6.443 2.047 0.4277 -0.2501 -0.2669 32610TIP3 H154404 5.385 6.433 2.117 -1.6635 0.2750 1.8509 32610TIP3 H254405 5.306 6.538 2.041 -0.1326 -0.3608 -0.7552 32611TIP3 OH254406 7.342 7.164 2.775 -0.4030 -0.2879 0.2376 32611TIP3 H154407 7.266 7.221 2.783 -0.4455 -0.3779 0.5173 32611TIP3 H254408 7.417 7.219 2.799 -0.3068 -0.0320 -0.6325 32612TIP3 OH254409 4.550 6.152 4.513 0.5254 0.2568 0.3312 32612TIP3 H154410 4.625 6.209 4.530 -0.2267 1.7454 -1.0601 32612TIP3 H254411 4.583 6.087 4.451 1.2448 -0.5627 1.5220 32613TIP3 OH254412 2.857 9.842 9.462 -0.1901 -0.4656 -0.0260 32613TIP3 H154413 2.801 9.917 9.480 -0.6219 -0.5977 -0.7541 32613TIP3 H254414 2.800 9.779 9.418 0.8628 0.0261 -2.2521 32614TIP3 OH254415 1.083 7.634 4.594 -0.2906 0.3611 0.0942 32614TIP3 H154416 1.089 7.612 4.686 2.7134 1.2735 0.2227 32614TIP3 H254417 1.148 7.578 4.551 -0.0995 1.4467 -1.1058 32615TIP3 OH254418 3.257 7.947 2.417 0.9395 -0.4775 -0.3509 32615TIP3 H154419 3.303 7.880 2.468 -0.1628 -1.9300 -1.1837 32615TIP3 H254420 3.170 7.950 2.456 0.8105 0.0661 -0.6875 32616TIP3 OH254421 10.162 11.310 13.119 0.0267 0.3381 0.2380 32616TIP3 H154422 10.175 11.400 13.149 -0.9533 0.5944 -0.0410 32616TIP3 H254423 10.101 11.272 13.184 -0.1568 0.1199 -0.0587 32617TIP3 OH254424 11.494 4.240 0.664 0.9863 0.0511 0.5743 32617TIP3 H154425 11.416 4.225 0.612 0.4512 0.1884 1.3243 32617TIP3 H254426 11.556 4.173 0.634 -0.0218 -1.1844 1.1827 32618TIP3 OH254427 3.626 10.192 10.903 0.2918 0.3319 -0.1006 32618TIP3 H154428 3.554 10.185 10.841 -1.4519 -1.0427 1.9394 32618TIP3 H254429 3.660 10.103 10.911 -0.2564 0.2299 1.6645 32619TIP3 OH254430 4.008 5.490 12.220 -0.1246 0.0619 -0.5793 32619TIP3 H154431 3.995 5.444 12.303 4.0262 -0.7142 -0.1254 32619TIP3 H254432 4.023 5.581 12.246 -0.7584 0.1921 -0.6739 32620TIP3 OH254433 7.650 4.994 1.020 0.4687 -0.4783 0.1946 32620TIP3 H154434 7.568 4.948 1.000 0.3668 0.0440 -0.6625 32620TIP3 H254435 7.718 4.943 0.975 0.5212 -0.5071 0.3060 32621TIP3 OH254436 7.558 10.351 1.529 -0.0291 -0.4802 0.1970 32621TIP3 H154437 7.582 10.264 1.562 0.9311 -0.0312 0.7203 32621TIP3 H254438 7.618 10.367 1.457 -0.4093 -0.3754 -0.0989 32622TIP3 OH254439 2.740 8.172 8.034 0.2568 -0.2067 -0.3687 32622TIP3 H154440 2.818 8.121 8.052 1.1764 1.7590 1.7432 32622TIP3 H254441 2.667 8.121 8.070 0.9705 -0.6304 0.4861 32623TIP3 OH254442 4.474 0.710 1.162 0.5317 -0.0983 -0.6769 32623TIP3 H154443 4.447 0.728 1.071 -0.5254 -1.1453 -0.5981 32623TIP3 H254444 4.395 0.727 1.214 1.1783 0.6611 0.0861 32624TIP3 OH254445 1.849 5.513 9.879 -0.5807 0.2296 -0.5295 32624TIP3 H154446 1.882 5.548 9.962 -0.0619 0.8510 -0.9861 32624TIP3 H254447 1.757 5.540 9.877 -1.1431 -1.4444 0.7110 32625TIP3 OH254448 2.361 11.386 0.727 0.1430 0.2206 -0.3310 32625TIP3 H154449 2.326 11.298 0.718 1.0176 -0.1968 0.2425 32625TIP3 H254450 2.430 11.392 0.661 0.6581 0.1740 0.1955 32626TIP3 OH254451 2.463 9.982 3.428 0.2433 -0.3424 -0.2051 32626TIP3 H154452 2.423 9.949 3.508 1.4178 -0.5262 0.3226 32626TIP3 H254453 2.389 10.014 3.376 -0.4369 1.1564 1.5516 32627TIP3 OH254454 0.239 8.808 12.322 0.0195 -0.0715 -0.4842 32627TIP3 H154455 0.157 8.837 12.282 -0.0449 0.5155 0.0473 32627TIP3 H254456 0.273 8.741 12.263 -0.1357 0.6836 -1.4509 32628TIP3 OH254457 1.244 3.602 1.126 0.4815 0.1272 -0.9505 32628TIP3 H154458 1.329 3.581 1.088 0.1269 -2.3553 -0.5965 32628TIP3 H254459 1.244 3.557 1.211 -0.9336 0.6019 -0.6738 32629TIP3 OH254460 1.606 2.639 11.947 -0.2915 0.0834 -0.9898 32629TIP3 H154461 1.701 2.646 11.945 -0.2915 0.3461 -0.4012 32629TIP3 H254462 1.576 2.698 11.879 -0.0490 0.3992 -0.8261 32630TIP3 OH254463 9.762 8.558 3.479 0.3976 0.7309 0.2043 32630TIP3 H154464 9.756 8.468 3.511 0.7905 0.5032 -0.3421 32630TIP3 H254465 9.848 8.562 3.437 -0.2276 0.9278 -1.0945 32631TIP3 OH254466 10.413 8.937 1.224 0.0941 -0.5346 0.0894 32631TIP3 H154467 10.355 8.932 1.148 0.9725 -1.0291 -0.5668 32631TIP3 H254468 10.439 8.846 1.241 1.2053 -0.2572 -0.0595 32632TIP3 OH254469 9.025 5.534 3.029 0.8530 -0.2872 0.1001 32632TIP3 H154470 9.068 5.611 3.066 -0.3493 -1.0275 3.3285 32632TIP3 H254471 8.932 5.558 3.028 0.5738 -1.3378 0.1815 32633TIP3 OH254472 5.031 7.568 12.993 0.0010 -0.2041 0.1102 32633TIP3 H154473 5.040 7.588 12.900 -0.3292 0.7337 0.2689 32633TIP3 H254474 5.120 7.545 13.021 0.4378 1.1631 -0.0755 32634TIP3 OH254475 10.264 8.673 4.325 -0.3096 0.3360 0.4253 32634TIP3 H154476 10.316 8.735 4.375 -0.7638 0.7606 0.3712 32634TIP3 H254477 10.173 8.692 4.349 -0.5847 0.9923 -1.0469 32635TIP3 OH254478 5.822 8.529 4.798 -0.5366 0.2332 0.2896 32635TIP3 H154479 5.810 8.563 4.887 1.6959 -0.0634 0.7763 32635TIP3 H254480 5.875 8.450 4.811 0.1445 0.3953 -1.3333 32636TIP3 OH254481 3.844 5.527 9.609 -0.3121 -0.3364 0.0397 32636TIP3 H154482 3.862 5.581 9.686 -1.0132 -0.4042 0.2548 32636TIP3 H254483 3.844 5.437 9.642 2.3132 -0.6651 -0.5585 32637TIP3 OH254484 7.871 2.733 3.544 0.1405 0.4288 0.1579 32637TIP3 H154485 7.847 2.747 3.636 0.2655 -2.5039 0.7324 32637TIP3 H254486 7.963 2.760 3.538 0.9784 -1.8594 1.6386 32638TIP3 OH254487 4.163 10.181 12.376 -0.3472 0.1397 0.5781 32638TIP3 H154488 4.076 10.204 12.409 -1.4222 -2.6125 -0.0752 32638TIP3 H254489 4.148 10.156 12.285 1.2198 -0.0020 0.3432 32639TIP3 OH254490 1.987 10.950 5.648 -0.1494 1.0178 0.3836 32639TIP3 H154491 2.014 11.036 5.617 -0.1563 1.0324 0.4177 32639TIP3 H254492 2.058 10.891 5.622 -0.6251 0.8477 -0.5728 32640TIP3 OH254493 3.445 11.403 2.887 0.2945 -0.1901 -0.4218 32640TIP3 H154494 3.435 11.498 2.901 0.3826 -0.0087 -1.5113 32640TIP3 H254495 3.445 11.366 2.975 -1.7930 0.6065 -0.0298 32641TIP3 OH254496 8.442 11.174 1.656 -0.4045 -0.1084 -0.1056 32641TIP3 H154497 8.492 11.248 1.688 1.6303 -2.1591 1.7818 32641TIP3 H254498 8.391 11.145 1.731 -0.5892 -1.0673 -0.5900 32642TIP3 OH254499 8.321 5.700 2.151 0.2962 0.1530 -0.1543 32642TIP3 H154500 8.391 5.634 2.155 0.2438 0.0971 -0.1439 32642TIP3 H254501 8.281 5.698 2.238 0.2145 0.1106 -0.1923 32643TIP3 OH254502 5.111 10.297 4.957 0.0275 0.3200 -0.2189 32643TIP3 H154503 5.130 10.259 5.043 2.3793 -0.2766 -0.9452 32643TIP3 H254504 5.152 10.237 4.895 0.2222 1.8747 -1.6550 32644TIP3 OH254505 3.241 0.844 9.619 0.1775 -0.5366 -0.1333 32644TIP3 H154506 3.210 0.753 9.611 -0.3215 -0.4330 0.5931 32644TIP3 H254507 3.263 0.869 9.529 0.0228 -1.2731 -0.3862 32645TIP3 OH254508 4.389 10.840 5.147 0.0090 0.8814 0.0981 32645TIP3 H154509 4.402 10.745 5.147 0.4169 0.9331 -0.4134 32645TIP3 H254510 4.477 10.876 5.159 -0.2460 1.1913 1.1309 32646TIP3 OH254511 8.443 8.847 13.210 0.3096 -1.0186 -0.2107 32646TIP3 H154512 8.381 8.897 13.157 1.3884 1.7023 0.9013 32646TIP3 H254513 8.476 8.910 13.274 1.4537 -3.3247 1.6426 32647TIP3 OH254514 2.915 1.574 12.104 -0.1168 0.0746 -0.0343 32647TIP3 H154515 2.849 1.602 12.040 1.6144 -0.2056 -2.0771 32647TIP3 H254516 2.924 1.649 12.163 -2.1534 0.1442 0.2451 32648TIP3 OH254517 10.569 8.685 3.985 0.2210 0.2113 0.0502 32648TIP3 H154518 10.577 8.602 4.032 -1.2007 -0.2229 -0.3997 32648TIP3 H254519 10.608 8.750 4.043 -0.7127 -0.4461 1.4629 32649TIP3 OH254520 2.692 1.829 13.248 0.2140 -0.0238 0.6569 32649TIP3 H154521 2.599 1.823 13.268 0.5661 0.3841 2.6414 32649TIP3 H254522 2.736 1.815 13.332 2.0357 -2.0055 -0.4937 32650TIP3 OH254523 2.202 1.161 2.856 0.6865 0.0738 -0.4204 32650TIP3 H154524 2.110 1.143 2.838 1.0464 -0.6340 -1.6641 32650TIP3 H254525 2.243 1.170 2.770 1.9826 -0.7200 0.0742 32651TIP3 OH254526 6.438 0.455 0.306 0.6086 -0.5007 -0.0990 32651TIP3 H154527 6.410 0.485 0.219 0.0979 -1.1299 -0.1592 32651TIP3 H254528 6.415 0.526 0.365 -1.1736 -0.9936 -0.1444 32652TIP3 OH254529 3.108 1.000 4.986 -0.1827 -0.7173 -0.0682 32652TIP3 H154530 3.065 1.085 4.996 2.1023 0.6780 -1.0780 32652TIP3 H254531 3.118 0.990 4.891 1.0009 -1.3310 0.1027 32653TIP3 OH254532 3.757 4.116 9.923 -0.2105 0.6956 0.2284 32653TIP3 H154533 3.672 4.145 9.889 -0.1446 0.1798 -0.4073 32653TIP3 H254534 3.817 4.130 9.850 -0.4000 -2.1633 -0.6235 32654TIP3 OH254535 5.831 0.458 0.453 -0.0980 0.4730 0.2575 32654TIP3 H154536 5.918 0.427 0.476 -0.5492 -0.3712 0.9049 32654TIP3 H254537 5.843 0.550 0.431 1.1394 0.0860 -0.8005 32655TIP3 OH254538 5.784 2.060 4.121 -0.3886 -0.0174 0.0715 32655TIP3 H154539 5.710 2.017 4.078 -0.6308 2.1108 -1.8543 32655TIP3 H254540 5.746 2.137 4.163 0.5675 0.5059 -0.0028 32656TIP3 OH254541 0.135 3.252 10.215 0.4371 0.3788 0.2191 32656TIP3 H154542 0.205 3.187 10.217 -0.1447 -0.2866 -0.7824 32656TIP3 H254543 0.094 3.246 10.302 0.7094 -0.2267 0.3115 32657TIP3 OH254544 7.768 3.424 13.523 -0.3013 -0.2686 -0.7140 32657TIP3 H154545 7.756 3.492 13.456 -0.9994 1.6003 1.2009 32657TIP3 H254546 7.765 3.472 13.606 -0.6764 -2.6478 0.7162 32658TIP3 OH254547 3.244 5.508 3.261 -0.1348 -0.4689 0.0514 32658TIP3 H154548 3.298 5.540 3.189 0.1825 -1.9410 -0.3925 32658TIP3 H254549 3.155 5.510 3.227 0.0716 -1.6755 -0.5954 32659TIP3 OH254550 6.811 7.507 4.938 0.0879 0.1425 0.8631 32659TIP3 H154551 6.718 7.496 4.958 -0.6217 0.2407 -1.9493 32659TIP3 H254552 6.855 7.437 4.985 -1.6564 -1.0641 0.7655 32660TIP3 OH254553 4.102 7.914 0.939 -0.1555 0.6821 0.2779 32660TIP3 H154554 4.181 7.861 0.928 0.7034 2.0424 -0.3626 32660TIP3 H254555 4.131 8.004 0.927 -2.2193 1.1216 -2.9177 32661TIP3 OH254556 8.484 5.667 9.216 0.2386 -0.1069 -0.0930 32661TIP3 H154557 8.475 5.667 9.312 -0.3782 0.4342 -0.1391 32661TIP3 H254558 8.394 5.672 9.184 0.4034 -0.9752 -0.7168 32662TIP3 OH254559 9.626 8.186 4.412 -0.3974 -0.0243 -0.2043 32662TIP3 H154560 9.595 8.276 4.418 0.4342 0.2855 -0.5157 32662TIP3 H254561 9.711 8.192 4.369 -0.7331 -1.0429 -1.0513 32663TIP3 OH254562 3.708 10.325 2.456 0.4705 0.3952 -0.5182 32663TIP3 H154563 3.685 10.257 2.394 0.8312 0.1778 -0.4138 32663TIP3 H254564 3.671 10.405 2.419 -0.0517 0.1293 -0.5851 32664TIP3 OH254565 10.542 7.029 12.218 -0.0283 0.0925 0.1238 32664TIP3 H154566 10.456 7.014 12.177 0.2655 1.2317 -0.9543 32664TIP3 H254567 10.603 6.980 12.162 0.0267 -0.8596 0.9913 32665TIP3 OH254568 3.570 6.553 5.242 -0.1822 0.4526 0.6334 32665TIP3 H154569 3.504 6.551 5.173 0.6341 -1.7613 -0.1709 32665TIP3 H254570 3.545 6.483 5.302 2.1080 -1.4395 -0.4491 32666TIP3 OH254571 2.905 10.320 2.986 -0.3129 0.2492 -0.2468 32666TIP3 H154572 2.912 10.238 2.937 -2.0115 0.0665 -0.2512 32666TIP3 H254573 2.985 10.324 3.038 -0.0611 -1.2720 -0.4710 32667TIP3 OH254574 3.655 5.055 1.375 0.0476 -0.9010 0.2532 32667TIP3 H154575 3.621 4.970 1.349 -2.0947 0.1414 -0.5320 32667TIP3 H254576 3.631 5.063 1.468 -0.5838 -0.7761 0.0826 32668TIP3 OH254577 2.397 2.673 3.795 0.7920 0.2343 0.3883 32668TIP3 H154578 2.467 2.609 3.813 -1.1055 -1.9001 0.6332 32668TIP3 H254579 2.361 2.645 3.711 0.1324 1.2141 0.3316 32669TIP3 OH254580 5.946 2.227 3.815 0.5407 -0.0241 -0.0581 32669TIP3 H154581 6.017 2.207 3.876 0.2375 -1.5814 -0.1722 32669TIP3 H254582 5.924 2.143 3.775 -0.0109 0.7860 -1.5234 32670TIP3 OH254583 9.891 5.819 4.429 0.1609 0.3204 -0.0514 32670TIP3 H154584 9.920 5.737 4.388 1.7113 1.2360 -0.8746 32670TIP3 H254585 9.898 5.802 4.523 -2.6767 -1.5400 -0.0309 32671TIP3 OH254586 6.475 7.096 4.018 0.2239 0.4165 0.1956 32671TIP3 H154587 6.488 7.009 3.982 0.7984 1.1227 -1.4199 32671TIP3 H254588 6.544 7.106 4.084 -1.0778 -1.0406 1.8827 32672TIP3 OH254589 7.586 -0.002 11.823 -0.0551 0.4158 -0.3031 32672TIP3 H154590 7.656 -0.036 11.879 0.6251 0.0828 -1.3268 32672TIP3 H254591 7.584 0.092 11.841 -0.4719 0.1814 0.9449 32673TIP3 OH254592 1.735 10.315 4.799 -0.0506 -0.0773 -0.8866 32673TIP3 H154593 1.671 10.317 4.871 -0.5941 3.2892 -1.3137 32673TIP3 H254594 1.819 10.297 4.842 -0.8537 -1.9386 0.0233 32674TIP3 OH254595 3.600 7.898 13.101 -0.5561 0.1902 -0.1429 32674TIP3 H154596 3.515 7.942 13.093 -1.4856 -1.0379 2.0100 32674TIP3 H254597 3.657 7.965 13.140 -1.3659 0.2200 1.0811 32675TIP3 OH254598 6.539 0.088 12.610 0.5349 -0.6727 0.2950 32675TIP3 H154599 6.633 0.073 12.623 0.6420 -0.4390 -0.1673 32675TIP3 H254600 6.520 0.166 12.662 0.3392 -1.3981 1.3351 32676TIP3 OH254601 3.777 5.391 3.653 0.3486 -0.0131 -0.3829 32676TIP3 H154602 3.780 5.425 3.564 -2.9904 0.9129 -0.2802 32676TIP3 H254603 3.791 5.468 3.709 -0.1255 -0.1017 -0.1359 32677TIP3 OH254604 2.485 5.865 2.403 -0.4393 0.0648 0.2693 32677TIP3 H154605 2.458 5.829 2.487 0.2776 1.1122 0.9709 32677TIP3 H254606 2.578 5.884 2.413 -0.8199 2.3217 0.0535 32678TIP3 OH254607 9.513 10.754 0.402 0.2994 -0.0868 0.2287 32678TIP3 H154608 9.472 10.719 0.481 -0.3651 -0.4970 -0.2897 32678TIP3 H254609 9.469 10.837 0.387 -0.4752 -0.6126 -0.4302 32679TIP3 OH254610 0.297 1.097 0.118 0.3375 -0.8223 -0.9937 32679TIP3 H154611 0.322 1.181 0.156 1.8433 -2.4807 2.1589 32679TIP3 H254612 0.378 1.065 0.077 -0.0467 -1.0263 -1.6032 32680TIP3 OH254613 4.765 8.267 12.311 -0.3003 0.3672 -0.0594 32680TIP3 H154614 4.858 8.283 12.328 -0.1259 0.7602 -1.2750 32680TIP3 H254615 4.720 8.334 12.362 0.0257 -0.3601 1.2147 32681TIP3 OH254616 6.485 10.157 13.515 0.1324 -0.3621 0.0099 32681TIP3 H154617 6.535 10.094 13.567 0.8171 0.4877 0.4155 32681TIP3 H254618 6.510 10.243 13.551 0.3073 0.2243 -1.4295 32682TIP3 OH254619 9.499 2.746 0.077 0.3187 -0.5731 -0.3360 32682TIP3 H154620 9.582 2.706 0.103 0.7740 1.1600 1.1096 32682TIP3 H254621 9.450 2.755 0.159 -1.4131 -1.7344 -1.1822 32683TIP3 OH254622 2.084 9.579 5.092 -0.1522 -0.6117 0.4082 32683TIP3 H154623 2.015 9.526 5.132 -0.7311 -0.3574 -0.2389 32683TIP3 H254624 2.038 9.648 5.044 0.5730 0.1321 0.7328 32684TIP3 OH254625 2.699 7.071 2.926 -0.2138 0.5143 -0.1201 32684TIP3 H154626 2.608 7.057 2.900 -0.4878 1.0915 0.4933 32684TIP3 H254627 2.727 7.147 2.876 0.2468 -0.2259 -1.0219 32685TIP3 OH254628 7.764 2.772 2.339 -0.3893 0.1498 -0.3877 32685TIP3 H154629 7.749 2.691 2.387 1.5831 -0.2980 -0.4119 32685TIP3 H254630 7.801 2.743 2.256 -1.3116 1.0285 -1.1261 32686TIP3 OH254631 0.060 5.360 10.713 0.1451 0.5548 -0.2937 32686TIP3 H154632 0.108 5.350 10.796 0.2271 -0.6012 -0.4699 32686TIP3 H254633 -0.032 5.358 10.739 0.1664 -0.1168 -0.2556 32687TIP3 OH254634 2.060 10.052 3.914 0.3271 0.0750 0.7773 32687TIP3 H154635 2.124 10.095 3.971 0.5435 1.0209 -0.1554 32687TIP3 H254636 1.977 10.060 3.962 0.6771 -0.0332 1.4122 32688TIP3 OH254637 3.760 7.587 0.355 -0.5826 -0.2098 -0.4626 32688TIP3 H154638 3.824 7.592 0.284 -1.6106 1.5881 -1.3645 32688TIP3 H254639 3.781 7.506 0.401 0.6009 -1.0783 -2.3723 32689TIP3 OH254640 2.027 5.693 4.859 -0.5485 0.6348 -0.1408 32689TIP3 H154641 2.007 5.755 4.789 -0.5934 0.0833 -0.6200 32689TIP3 H254642 2.023 5.746 4.939 -0.0024 1.3799 -0.5919 32690TIP3 OH254643 0.350 11.509 3.236 0.6232 0.2576 -0.0127 32690TIP3 H154644 0.367 11.422 3.200 2.1725 0.6357 -0.2588 32690TIP3 H254645 0.313 11.559 3.164 -1.6804 -0.5461 0.5004 32691TIP3 OH254646 1.575 1.855 2.696 -1.0118 -0.1053 0.1029 32691TIP3 H154647 1.592 1.924 2.633 0.5214 -0.6661 -0.1376 32691TIP3 H254648 1.558 1.900 2.779 -0.2250 0.5586 -0.0949 32692TIP3 OH254649 4.931 0.685 5.308 -0.7501 0.0911 -0.3674 32692TIP3 H154650 4.990 0.611 5.293 0.0313 0.4313 0.8280 32692TIP3 H254651 4.891 0.668 5.393 -0.3316 1.1649 0.0726 32693TIP3 OH254652 10.752 5.315 9.209 -0.0263 -0.4977 0.4199 32693TIP3 H154653 10.737 5.221 9.218 -1.4345 -0.5693 -1.8256 32693TIP3 H254654 10.731 5.351 9.295 2.1865 -2.3562 1.8432 32694TIP3 OH254655 1.654 11.026 3.702 0.0385 -0.6497 -0.0149 32694TIP3 H154656 1.652 10.936 3.670 1.7186 -0.6826 -0.1187 32694TIP3 H254657 1.738 11.060 3.672 0.2722 0.3485 1.6828 32695TIP3 OH254658 7.743 5.970 0.052 0.0961 0.3045 -0.9753 32695TIP3 H154659 7.682 5.979 -0.021 1.9222 0.3402 -2.5769 32695TIP3 H254660 7.821 5.930 0.014 1.1652 0.4113 0.9408 32696TIP3 OH254661 8.355 11.203 0.897 -0.1771 -0.2769 -0.3671 32696TIP3 H154662 8.426 11.266 0.879 -0.7313 0.4153 -0.1866 32696TIP3 H254663 8.293 11.252 0.952 0.6725 -1.8096 2.1091 32697TIP3 OH254664 1.883 9.129 3.364 -0.3251 -0.0522 -0.3538 32697TIP3 H154665 1.970 9.102 3.394 -0.1739 0.5129 -0.2631 32697TIP3 H254666 1.839 9.159 3.444 -0.1097 0.9559 -0.6029 32698TIP3 OH254667 0.948 7.928 12.253 0.1097 -0.6073 1.1169 32698TIP3 H154668 1.042 7.942 12.266 -0.1955 0.0968 2.7960 32698TIP3 H254669 0.944 7.867 12.179 1.7915 1.1949 -0.6238 32699TIP3 OH254670 1.219 11.172 4.302 0.2621 0.2766 -0.1307 32699TIP3 H154671 1.254 11.190 4.215 -0.0177 1.8033 0.0421 32699TIP3 H254672 1.267 11.233 4.360 0.6328 -0.8880 0.8334 32700TIP3 OH254673 0.708 4.837 13.622 -0.6588 -0.5781 0.0272 32700TIP3 H154674 0.694 4.752 13.580 -0.7170 -0.8199 0.5255 32700TIP3 H254675 0.802 4.840 13.639 -0.5121 -0.1376 -0.8333 32701TIP3 OH254676 10.963 5.907 2.124 -0.0739 -0.3756 -0.2847 32701TIP3 H154677 10.954 5.916 2.219 -0.0400 1.5991 -0.4349 32701TIP3 H254678 11.028 5.838 2.112 -1.0893 -1.6374 1.0835 32702TIP3 OH254679 9.741 7.632 12.153 -0.1612 -0.0531 -0.5391 32702TIP3 H154680 9.687 7.672 12.221 -1.7993 0.2323 -1.9440 32702TIP3 H254681 9.831 7.653 12.179 -0.7600 0.6654 1.1300 32703TIP3 OH254682 4.696 5.679 3.746 -0.0237 -0.0722 0.0461 32703TIP3 H154683 4.660 5.750 3.800 0.8290 1.2994 -1.1198 32703TIP3 H254684 4.785 5.668 3.778 0.2621 0.2794 -0.6150 32704TIP3 OH254685 2.443 8.317 0.309 0.0358 0.2181 0.1805 32704TIP3 H154686 2.441 8.410 0.332 -1.8734 0.4432 -0.7187 32704TIP3 H254687 2.399 8.313 0.224 1.4361 -1.3313 -0.5174 32705TIP3 OH254688 0.454 7.141 11.797 0.2510 -0.5090 -0.0539 32705TIP3 H154689 0.359 7.147 11.801 0.1415 -0.3104 -2.0728 32705TIP3 H254690 0.476 7.072 11.860 -1.0971 0.1177 1.1847 32706TIP3 OH254691 6.911 10.363 4.660 0.0895 0.2611 0.0867 32706TIP3 H154692 6.826 10.349 4.703 0.8430 0.7673 1.8358 32706TIP3 H254693 6.916 10.457 4.647 -0.7750 0.0014 -2.6283 32707TIP3 OH254694 6.131 2.928 2.504 0.4417 -1.0657 -0.4733 32707TIP3 H154695 6.135 2.851 2.448 0.2949 -1.9281 0.6588 32707TIP3 H254696 6.212 2.924 2.556 0.8871 0.0704 -1.0539 32708TIP3 OH254697 4.529 11.471 4.987 0.5178 0.2762 0.2364 32708TIP3 H154698 4.490 11.386 4.968 -0.9349 1.4573 -2.7303 32708TIP3 H254699 4.458 11.523 5.024 1.3524 0.3362 1.8680 32709TIP3 OH254700 4.062 10.574 3.139 -0.4247 0.4953 0.0130 32709TIP3 H154701 4.149 10.600 3.108 -0.2280 -0.0411 0.1087 32709TIP3 H254702 4.030 10.512 3.073 -0.1178 -0.4356 0.7272 32710TIP3 OH254703 3.424 9.297 0.699 -0.0185 0.4334 -0.5297 32710TIP3 H154704 3.442 9.303 0.793 -1.1331 4.9727 -0.3519 32710TIP3 H254705 3.396 9.207 0.685 -0.1687 -0.3404 3.5751 32711TIP3 OH254706 7.574 5.808 0.777 0.3942 -0.2346 -0.1620 32711TIP3 H154707 7.539 5.897 0.789 0.4784 0.2078 -2.5265 32711TIP3 H254708 7.596 5.778 0.865 1.4172 2.5378 0.6441 32712TIP3 OH254709 2.668 8.346 2.138 -0.8498 0.5507 0.3024 32712TIP3 H154710 2.677 8.428 2.090 -3.4959 0.2644 -0.8678 32712TIP3 H254711 2.745 8.294 2.113 0.7666 2.5302 0.9224 32713TIP3 OH254712 3.684 6.860 11.194 0.6122 0.7132 0.3829 32713TIP3 H154713 3.761 6.894 11.149 1.5715 -0.0806 1.3785 32713TIP3 H254714 3.711 6.852 11.285 0.0970 -1.6478 0.3953 32714TIP3 OH254715 6.238 5.111 2.985 0.1572 0.4526 -0.3738 32714TIP3 H154716 6.236 5.183 2.923 1.9843 0.9628 0.0971 32714TIP3 H254717 6.169 5.131 3.048 0.7971 1.9672 -0.1086 32715TIP3 OH254718 8.277 9.798 3.074 0.2203 0.8578 -0.2252 32715TIP3 H154719 8.197 9.803 3.022 0.0629 1.4827 0.0593 32715TIP3 H254720 8.289 9.887 3.107 1.0206 0.7612 -0.2415 32716TIP3 OH254721 0.366 4.461 11.855 -0.2851 -0.0208 0.3352 32716TIP3 H154722 0.413 4.512 11.921 1.3672 0.4326 -1.1245 32716TIP3 H254723 0.300 4.522 11.820 -1.6371 -0.4641 1.9418 32717TIP3 OH254724 11.131 0.725 2.766 0.1558 0.3789 -0.7298 32717TIP3 H154725 11.054 0.669 2.775 -0.3827 1.2587 0.3812 32717TIP3 H254726 11.199 0.666 2.733 -0.2099 -1.1022 0.9790 32718TIP3 OH254727 10.482 1.343 3.744 -0.0144 -0.1921 -0.3242 32718TIP3 H154728 10.463 1.335 3.837 1.1923 0.2655 -0.0203 32718TIP3 H254729 10.485 1.253 3.712 -3.5700 -0.3332 -0.6441 32719TIP3 OH254730 10.475 7.517 3.443 0.4361 -0.2571 -0.1478 32719TIP3 H154731 10.447 7.573 3.370 2.5241 0.1532 -0.6891 32719TIP3 H254732 10.499 7.578 3.512 -1.1965 -0.6410 0.7999 32720TIP3 OH254733 10.606 8.444 4.106 0.6010 -0.1151 -0.1785 32720TIP3 H154734 10.553 8.445 4.185 1.1040 -0.9346 0.1837 32720TIP3 H254735 10.631 8.352 4.094 0.0293 -0.1093 -1.6371 32721TIP3 OH254736 10.345 5.948 10.425 -0.7411 -0.0055 -0.5264 32721TIP3 H154737 10.298 5.926 10.505 -2.9584 0.6220 -1.5785 32721TIP3 H254738 10.380 6.036 10.441 -1.3332 0.1926 -0.3071 32722TIP3 OH254739 7.185 5.677 2.999 -0.4612 -0.4330 0.2830 32722TIP3 H154740 7.204 5.583 3.008 0.6747 -0.1498 1.0985 32722TIP3 H254741 7.248 5.719 3.057 -0.0413 0.9220 -1.0994 32723TIP3 OH254742 10.292 0.247 1.679 -0.2799 -0.0864 0.1062 32723TIP3 H154743 10.212 0.225 1.728 0.4597 0.7280 1.7570 32723TIP3 H254744 10.360 0.192 1.717 0.4231 0.9462 0.3836 32724TIP3 OH254745 1.886 0.476 4.758 0.2172 0.0623 -0.1981 32724TIP3 H154746 1.842 0.558 4.783 1.3007 1.1905 -1.7980 32724TIP3 H254747 1.883 0.423 4.838 -0.2034 1.7897 1.0132 32725TIP3 OH254748 10.129 8.315 4.048 -0.0601 0.4846 0.1013 32725TIP3 H154749 10.081 8.337 3.968 -2.0286 1.1358 1.3931 32725TIP3 H254750 10.207 8.371 4.045 1.3818 -1.4055 -2.5967 32726TIP3 OH254751 6.111 11.361 12.739 -0.2232 -0.1347 0.0462 32726TIP3 H154752 6.139 11.283 12.787 -0.2319 -0.6355 -0.7513 32726TIP3 H254753 6.078 11.420 12.807 3.2084 0.7357 1.1532 32727TIP3 OH254754 7.952 10.216 3.004 0.5224 0.2043 0.3310 32727TIP3 H154755 7.979 10.215 2.913 1.2240 -0.1925 0.5428 32727TIP3 H254756 8.033 10.221 3.054 0.1712 -0.0891 0.9493 32728TIP3 OH254757 1.992 8.664 8.560 0.1099 -0.1595 -0.6405 32728TIP3 H154758 1.966 8.753 8.584 -0.6667 -0.9965 1.8816 32728TIP3 H254759 2.006 8.620 8.643 -1.4071 -2.9444 -1.7244 32729TIP3 OH254760 3.672 2.741 4.815 0.0679 0.4174 -0.6423 32729TIP3 H154761 3.636 2.682 4.748 -0.6165 1.0814 -0.8746 32729TIP3 H254762 3.648 2.700 4.898 -2.2588 1.3688 -0.7602 32730TIP3 OH254763 5.573 9.798 1.248 0.2006 0.7899 -0.1819 32730TIP3 H154764 5.497 9.817 1.193 0.9360 1.0304 -1.1346 32730TIP3 H254765 5.642 9.773 1.186 0.5362 -0.7224 0.7348 32731TIP3 OH254766 6.855 10.854 10.538 0.4868 -0.0571 0.2714 32731TIP3 H154767 6.860 10.840 10.443 -1.5192 -0.5784 0.2033 32731TIP3 H254768 6.865 10.766 10.576 -1.2972 -0.2459 0.3809 32732TIP3 OH254769 0.671 10.382 0.007 -0.1668 -0.2586 -0.4167 32732TIP3 H154770 0.668 10.335 0.091 0.9228 -0.7425 -0.6280 32732TIP3 H254771 0.619 10.461 0.021 0.0314 -0.3201 0.7299 32733TIP3 OH254772 10.169 2.599 1.694 -0.4483 -0.0751 -0.2246 32733TIP3 H154773 10.106 2.665 1.722 0.2066 0.4734 -0.0343 32733TIP3 H254774 10.125 2.515 1.713 -0.7057 0.2931 0.8592 32734TIP3 OH254775 3.466 4.523 4.112 -0.0094 -0.2932 -0.5797 32734TIP3 H154776 3.419 4.441 4.126 0.3193 -0.7168 -1.8067 32734TIP3 H254777 3.525 4.504 4.038 -0.3874 1.2274 -1.3013 32735TIP3 OH254778 2.308 9.698 5.590 -0.7189 0.6789 -0.3541 32735TIP3 H154779 2.380 9.691 5.527 -0.9350 -1.3613 -0.4719 32735TIP3 H254780 2.336 9.763 5.654 0.6975 0.7796 -1.0535 32736TIP3 OH254781 5.461 10.611 1.345 0.0456 -0.0201 -0.2234 32736TIP3 H154782 5.534 10.628 1.285 1.0242 0.3687 1.0404 32736TIP3 H254783 5.454 10.691 1.397 -2.0584 0.4126 -1.0646 32737TIP3 OH254784 7.350 3.994 10.385 -0.0713 0.2202 0.1883 32737TIP3 H154785 7.363 4.089 10.384 0.5318 0.1457 0.2541 32737TIP3 H254786 7.309 3.974 10.302 2.1536 0.2389 -0.9894 32738TIP3 OH254787 10.803 8.370 12.129 -0.3383 0.7845 0.4541 32738TIP3 H154788 10.715 8.405 12.116 -0.3570 0.9882 1.0958 32738TIP3 H254789 10.823 8.388 12.221 0.8434 1.8419 0.0229 32739TIP3 OH254790 7.410 2.954 9.365 -0.2305 0.0883 -0.1292 32739TIP3 H154791 7.385 2.899 9.439 -1.5112 0.0341 -0.5700 32739TIP3 H254792 7.343 2.937 9.298 0.7725 0.2879 -1.2304 32740TIP3 OH254793 3.511 4.683 2.776 -0.2439 -0.3202 0.0722 32740TIP3 H154794 3.440 4.681 2.840 -0.1724 -1.4141 0.1425 32740TIP3 H254795 3.491 4.612 2.716 0.9149 -0.8208 0.2428 32741TIP3 OH254796 6.071 11.134 9.344 0.0495 0.3929 0.2045 32741TIP3 H154797 6.017 11.192 9.292 -0.5522 1.2018 1.6934 32741TIP3 H254798 6.131 11.192 9.391 -0.0543 -0.2388 1.1385 32742TIP3 OH254799 2.091 3.420 11.416 0.5528 0.0268 0.1237 32742TIP3 H154800 2.112 3.489 11.478 0.4349 1.3003 -1.1864 32742TIP3 H254801 1.997 3.429 11.400 0.7972 0.5540 -1.1573 32743TIP3 OH254802 10.688 1.456 10.277 0.3556 0.0338 -0.0678 32743TIP3 H154803 10.642 1.406 10.344 0.9537 2.4256 2.2952 32743TIP3 H254804 10.622 1.474 10.211 -1.3852 0.9276 1.8221 32744TIP3 OH254805 9.346 10.521 11.448 0.8861 -0.0556 -0.3923 32744TIP3 H154806 9.288 10.534 11.374 -1.8210 -0.9001 1.4308 32744TIP3 H254807 9.369 10.429 11.445 1.6444 0.1367 -0.7427 32745TIP3 OH254808 8.188 9.621 2.445 0.3929 0.0183 -0.6552 32745TIP3 H154809 8.249 9.688 2.475 -0.1973 1.9109 -3.2975 32745TIP3 H254810 8.102 9.652 2.476 0.2166 0.0916 -1.2011 32746TIP3 OH254811 0.545 7.340 3.163 -0.2625 0.4393 -0.3291 32746TIP3 H154812 0.604 7.383 3.224 2.0365 1.3597 -2.9451 32746TIP3 H254813 0.598 7.269 3.126 -2.1651 -1.2056 -0.0355 32747TIP3 OH254814 1.778 8.970 4.346 -0.6667 0.6606 0.1313 32747TIP3 H154815 1.727 9.010 4.416 -0.7044 1.3696 -0.2976 32747TIP3 H254816 1.848 8.922 4.392 0.1869 2.3034 0.6289 32748TIP3 OH254817 8.952 1.582 3.869 0.3442 -0.7818 0.6952 32748TIP3 H154818 8.977 1.599 3.959 0.2595 -1.5415 0.8739 32748TIP3 H254819 8.870 1.532 3.876 0.2152 -0.6458 0.1931 32749TIP3 OH254820 11.214 6.321 3.437 0.2325 -0.0423 0.0419 32749TIP3 H154821 11.242 6.240 3.395 1.1969 0.3582 -0.1138 32749TIP3 H254822 11.291 6.377 3.435 -0.7538 1.3538 -1.0114 32750TIP3 OH254823 10.098 11.503 0.920 -0.3396 -0.3669 0.4567 32750TIP3 H154824 10.090 11.410 0.900 1.4261 -0.6928 1.1160 32750TIP3 H254825 10.027 11.520 0.982 0.1939 -1.6311 1.4619 32751TIP3 OH254826 6.154 5.156 4.000 0.1232 0.0122 0.0397 32751TIP3 H154827 6.155 5.211 4.079 -1.5780 -1.3210 1.0527 32751TIP3 H254828 6.223 5.092 4.016 -1.8038 -1.8152 1.7265 32752TIP3 OH254829 0.237 9.075 3.426 -0.8568 -0.6207 0.0939 32752TIP3 H154830 0.176 9.032 3.366 -0.9820 0.4772 -0.5783 32752TIP3 H254831 0.323 9.049 3.394 -0.9154 -2.2380 1.0904 32753TIP3 OH254832 9.252 9.139 11.002 -0.3800 0.2565 0.3370 32753TIP3 H154833 9.239 9.229 10.972 0.9035 0.2331 -0.3641 32753TIP3 H254834 9.313 9.102 10.938 -0.1138 -0.7993 1.1883 32754TIP3 OH254835 2.472 1.161 0.792 -0.0233 0.1902 0.0962 32754TIP3 H154836 2.464 1.188 0.700 -1.3683 -0.1376 0.0971 32754TIP3 H254837 2.421 1.081 0.798 1.3464 -0.6593 0.8043 32755TIP3 OH254838 0.180 11.262 4.290 -0.3749 0.8985 0.4065 32755TIP3 H154839 0.142 11.242 4.376 -1.6194 0.3349 -0.2413 32755TIP3 H254840 0.108 11.248 4.228 0.6538 0.6844 -0.7997 32756TIP3 OH254841 6.369 0.972 11.847 -0.2976 -0.4531 0.2943 32756TIP3 H154842 6.309 0.916 11.897 0.2486 0.2318 1.7660 32756TIP3 H254843 6.432 1.004 11.912 1.4842 -0.8869 -1.1368 32757TIP3 OH254844 5.945 8.190 12.410 0.1977 0.1817 -0.0760 32757TIP3 H154845 6.024 8.233 12.442 0.0153 1.3078 -1.0297 32757TIP3 H254846 5.873 8.244 12.444 -0.1623 -0.7731 0.7026 32758TIP3 OH254847 9.856 10.382 9.440 -0.8797 -0.6115 0.8906 32758TIP3 H154848 9.830 10.464 9.481 -1.2099 0.2464 -0.9450 32758TIP3 H254849 9.865 10.320 9.513 0.7214 1.3705 2.4609 32759TIP3 OH254850 1.721 11.566 2.526 -0.0933 -0.3506 -0.1716 32759TIP3 H154851 1.664 11.540 2.598 2.0781 -2.7983 0.8547 32759TIP3 H254852 1.733 11.487 2.474 0.6822 0.6244 -1.5684 32760TIP3 OH254853 7.999 3.240 0.722 -0.4027 0.0530 0.4865 32760TIP3 H154854 7.987 3.156 0.676 -0.8708 0.6929 -0.5994 32760TIP3 H254855 7.932 3.239 0.791 -1.1619 0.0084 -0.2367 32761TIP3 OH254856 2.584 0.675 3.645 -1.0221 -0.1187 0.3678 32761TIP3 H154857 2.644 0.673 3.719 1.0198 0.1142 -1.1872 32761TIP3 H254858 2.581 0.585 3.613 2.7009 0.5655 -2.6012 32762TIP3 OH254859 1.695 6.583 0.133 0.5505 -0.0307 0.4891 32762TIP3 H154860 1.754 6.534 0.190 -0.7755 -0.7298 1.3173 32762TIP3 H254861 1.752 6.626 0.070 1.8682 -1.5244 0.6028 32763TIP3 OH254862 5.674 1.352 2.008 0.5688 -0.3099 -0.0201 32763TIP3 H154863 5.687 1.447 2.006 -1.0707 -0.0519 0.2196 32763TIP3 H254864 5.654 1.329 1.917 -0.8653 -0.1044 0.2136 32764TIP3 OH254865 0.456 9.786 1.586 0.1055 0.1011 0.8454 32764TIP3 H154866 0.371 9.769 1.625 0.4272 0.1886 1.6068 32764TIP3 H254867 0.454 9.740 1.502 -0.4927 -0.3474 1.0998 32765TIP3 OH254868 4.080 1.005 1.954 0.1479 -0.4308 -0.3507 32765TIP3 H154869 4.017 1.071 1.985 -1.6503 -2.3190 0.2023 32765TIP3 H254870 4.158 1.019 2.009 -0.9592 -0.0957 1.2013 32766TIP3 OH254871 0.092 6.009 1.732 -0.4030 -0.0097 -0.0160 32766TIP3 H154872 0.165 5.983 1.676 0.0468 -2.1908 1.4206 32766TIP3 H254873 0.134 6.046 1.810 -1.0148 3.3033 -1.0795 32767TIP3 OH254874 7.087 11.460 4.315 0.4177 0.5375 0.5417 32767TIP3 H154875 7.051 11.421 4.394 -2.0302 2.4923 0.5059 32767TIP3 H254876 7.157 11.400 4.289 -0.8901 -1.9483 2.2884 32768TIP3 OH254877 5.399 10.933 1.778 0.0625 0.3166 -0.2586 32768TIP3 H154878 5.329 10.867 1.774 1.1885 -1.0269 0.8722 32768TIP3 H254879 5.384 10.988 1.701 -1.0272 -1.1656 -1.1854 32769TIP3 OH254880 7.431 5.982 1.535 0.3220 0.2389 -0.4021 32769TIP3 H154881 7.525 5.970 1.549 0.1938 0.1876 0.4865 32769TIP3 H254882 7.411 6.065 1.578 -0.0929 0.0921 -0.3034 32770TIP3 OH254883 2.346 8.060 11.505 0.6133 -0.2611 -0.2794 32770TIP3 H154884 2.358 8.007 11.426 1.2585 0.4850 -0.7049 32770TIP3 H254885 2.255 8.046 11.530 0.6913 -1.3300 -0.5405 32771TIP3 OH254886 1.152 10.562 11.634 -0.5074 0.1261 -0.0492 32771TIP3 H154887 1.074 10.614 11.614 -1.0936 -0.7015 0.0290 32771TIP3 H254888 1.118 10.479 11.666 0.4132 -0.4213 -0.4483 32772TIP3 OH254889 10.859 6.138 12.621 0.0724 -0.2160 0.2201 32772TIP3 H154890 10.850 6.101 12.533 0.3138 0.7307 -0.2167 32772TIP3 H254891 10.942 6.103 12.654 0.9306 0.8942 -0.6816 32773TIP3 OH254892 0.553 6.246 4.582 -0.0331 -1.0438 -0.3984 32773TIP3 H154893 0.564 6.160 4.623 -0.3168 -1.5971 -1.4516 32773TIP3 H254894 0.634 6.293 4.604 0.5274 -1.9028 -0.5695 32774TIP3 OH254895 4.088 4.376 0.494 -0.0745 -0.5313 0.4891 32774TIP3 H154896 4.181 4.397 0.494 -0.0028 -0.8428 0.6602 32774TIP3 H254897 4.045 4.460 0.475 0.2185 -0.2867 0.8838 32775TIP3 OH254898 8.610 10.569 0.553 0.3123 -0.0821 0.0595 32775TIP3 H154899 8.673 10.507 0.518 -0.2141 -0.1194 -0.8493 32775TIP3 H254900 8.658 10.652 0.559 -0.1985 0.5789 -3.1531 32776TIP3 OH254901 11.131 8.186 8.269 0.8735 0.8449 0.1364 32776TIP3 H154902 11.088 8.235 8.339 1.2805 3.6764 -1.4450 32776TIP3 H254903 11.061 8.168 8.206 0.8698 -0.0524 0.3792 32777TIP3 OH254904 1.891 4.421 4.690 0.2272 0.4455 -0.0216 32777TIP3 H154905 1.905 4.331 4.663 -2.5395 0.0956 -0.6043 32777TIP3 H254906 1.908 4.422 4.784 0.5840 -0.5973 -0.0713 32778TIP3 OH254907 4.477 11.270 1.632 0.0429 0.4270 0.7186 32778TIP3 H154908 4.514 11.237 1.714 -0.4506 2.0885 1.6393 32778TIP3 H254909 4.404 11.211 1.614 0.5291 -0.3230 1.1222 32779TIP3 OH254910 1.898 0.731 5.055 0.1967 -0.9828 0.9997 32779TIP3 H154911 1.959 0.791 5.097 -0.4623 0.2652 0.2298 32779TIP3 H254912 1.890 0.657 5.116 3.2475 -1.7071 0.6733 32780TIP3 OH254913 2.789 3.173 4.530 -0.4841 -0.2414 -0.5264 32780TIP3 H154914 2.784 3.114 4.606 -0.1420 0.3358 -0.0543 32780TIP3 H254915 2.860 3.138 4.477 -0.4214 -0.3735 -0.3551 32781TIP3 OH254916 6.283 3.467 1.102 -0.7306 -0.2250 0.1722 32781TIP3 H154917 6.202 3.485 1.054 -0.5169 -1.6781 -0.8088 32781TIP3 H254918 6.296 3.373 1.092 0.9184 -0.0694 0.5820 32782TIP3 OH254919 5.411 5.458 13.514 -0.1481 -0.2376 -0.3149 32782TIP3 H154920 5.413 5.420 13.602 -0.5295 0.0464 -0.1781 32782TIP3 H254921 5.486 5.517 13.511 0.8989 -1.5385 -0.7852 32783TIP3 OH254922 10.655 7.316 4.444 0.0845 0.4482 0.3154 32783TIP3 H154923 10.630 7.230 4.477 0.4874 -0.7020 -2.0848 32783TIP3 H254924 10.573 7.357 4.418 -0.2370 1.3817 2.6340 32784TIP3 OH254925 9.873 8.112 3.831 0.2132 -0.0313 0.3936 32784TIP3 H154926 9.867 8.105 3.926 0.3556 -0.7283 0.3537 32784TIP3 H254927 9.785 8.096 3.799 0.0994 0.5106 0.4186 32785TIP3 OH254928 4.083 11.089 4.219 0.0231 -0.7360 -0.0828 32785TIP3 H154929 4.101 11.116 4.129 -1.3782 0.6424 0.0227 32785TIP3 H254930 4.001 11.039 4.213 -0.6436 0.2569 0.5442 32786TIP3 OH254931 2.902 4.357 1.789 0.2056 -0.1353 -0.5733 32786TIP3 H154932 2.899 4.411 1.710 -0.7199 -1.0820 -1.2053 32786TIP3 H254933 2.995 4.342 1.804 0.5129 1.7098 -0.3033 32787TIP3 OH254934 4.870 7.328 10.186 0.0727 -0.1651 -0.8352 32787TIP3 H154935 4.857 7.259 10.122 1.3982 0.0458 -1.3545 32787TIP3 H254936 4.807 7.309 10.255 -1.3317 -0.4402 -2.1491 32788TIP3 OH254937 2.495 6.470 3.759 -0.0133 0.3236 0.4173 32788TIP3 H154938 2.470 6.529 3.830 2.6539 -0.5791 2.2550 32788TIP3 H254939 2.470 6.383 3.790 -0.4179 0.0844 -0.5523 32789TIP3 OH254940 2.534 10.176 0.464 0.4450 -0.5377 0.0477 32789TIP3 H154941 2.487 10.140 0.389 -0.8209 0.3039 0.3981 32789TIP3 H254942 2.544 10.269 0.445 1.8716 -0.6671 0.0625 32790TIP3 OH254943 4.394 9.971 1.949 0.3491 0.7009 -0.7389 32790TIP3 H154944 4.451 9.900 1.918 -0.2688 0.1707 -0.7052 32790TIP3 H254945 4.414 9.980 2.042 -0.0860 0.0468 -0.5705 32791TIP3 OH254946 4.385 9.035 3.095 0.3571 0.3869 0.0769 32791TIP3 H154947 4.384 9.058 3.188 1.3806 1.4361 -0.1463 32791TIP3 H254948 4.458 9.085 3.059 1.3088 -1.5965 -0.9060 32792TIP3 OH254949 4.227 5.297 4.048 -0.0720 0.3246 0.8350 32792TIP3 H154950 4.152 5.355 4.031 -0.0151 -0.3678 -2.4562 32792TIP3 H254951 4.190 5.226 4.101 -1.5464 0.4931 0.0974 32793TIP3 OH254952 5.527 3.209 3.438 -0.0103 -0.1307 -0.0412 32793TIP3 H154953 5.513 3.277 3.504 -1.1345 0.1439 -0.5364 32793TIP3 H254954 5.439 3.181 3.413 0.0780 2.3168 -4.0151 32794TIP3 OH254955 4.511 10.862 1.308 -0.0834 -0.3067 -0.0417 32794TIP3 H154956 4.457 10.791 1.273 -0.0542 -0.3095 -0.0810 32794TIP3 H254957 4.591 10.858 1.256 -1.2769 1.7209 -2.2611 32795TIP3 OH254958 8.033 7.346 3.279 -0.1096 -0.3635 -0.0516 32795TIP3 H154959 8.039 7.269 3.336 4.0452 -0.1364 0.1400 32795TIP3 H254960 8.078 7.415 3.328 0.7486 0.7334 -2.2348 32796TIP3 OH254961 7.413 4.681 1.675 0.0911 0.2568 -0.0258 32796TIP3 H154962 7.392 4.652 1.764 -0.9639 1.0666 0.0111 32796TIP3 H254963 7.508 4.696 1.676 0.1534 -0.1400 0.8355 32797TIP3 OH254964 9.962 2.742 2.186 -0.4703 0.3776 -0.2255 32797TIP3 H154965 9.959 2.649 2.209 0.3583 0.2476 -0.6255 32797TIP3 H254966 9.909 2.748 2.106 -0.3244 0.2075 -0.3358 32798TIP3 OH254967 8.360 11.582 2.772 -0.5833 0.1460 0.4408 32798TIP3 H154968 8.406 11.510 2.729 -0.7106 -0.6617 1.5916 32798TIP3 H254969 8.426 11.623 2.829 -1.0775 -0.6203 1.6189 32799TIP3 OH254970 5.971 0.636 12.502 0.0222 -0.1332 -0.6212 32799TIP3 H154971 6.048 0.633 12.446 -0.3233 0.6913 -1.1613 32799TIP3 H254972 5.897 0.630 12.441 -0.3841 1.9567 -0.4037 32800TIP3 OH254973 10.661 3.685 3.335 -0.7503 0.0497 -0.0302 32800TIP3 H154974 10.654 3.708 3.427 -2.1375 -1.3418 0.2561 32800TIP3 H254975 10.727 3.615 3.333 -0.3852 0.3936 -0.1690 32801TIP3 OH254976 10.193 4.242 9.561 -0.2569 0.7383 0.6313 32801TIP3 H154977 10.149 4.211 9.640 0.4919 1.8133 1.5244 32801TIP3 H254978 10.250 4.170 9.535 -1.0923 0.0781 0.6112 32802TIP3 OH254979 9.107 11.350 2.749 -0.1737 -0.2893 0.0473 32802TIP3 H154980 9.059 11.372 2.829 -2.1604 -1.4225 -0.7649 32802TIP3 H254981 9.176 11.290 2.778 -2.1056 -2.3129 0.7167 32803TIP3 OH254982 3.104 7.941 3.390 -0.1648 -0.5998 0.5763 32803TIP3 H154983 3.173 7.986 3.440 -0.4375 -1.4387 1.7604 32803TIP3 H254984 3.149 7.908 3.313 0.5270 -0.2354 0.8072 32804TIP3 OH254985 3.882 9.928 2.164 -0.1452 -0.6139 -0.0630 32804TIP3 H154986 3.872 9.970 2.079 0.9024 -2.8095 -1.3641 32804TIP3 H254987 3.792 9.904 2.189 -0.6130 1.1871 0.1369 32805TIP3 OH254988 10.318 9.131 2.328 -0.0109 0.0366 0.0787 32805TIP3 H154989 10.374 9.063 2.288 0.4505 -0.1446 1.0034 32805TIP3 H254990 10.231 9.115 2.291 -0.4954 -2.6543 2.0545 32806TIP3 OH254991 6.781 8.008 11.651 -1.2094 -0.0962 -0.5297 32806TIP3 H154992 6.778 8.073 11.722 -3.4430 -1.5977 0.8866 32806TIP3 H254993 6.749 8.055 11.574 0.0173 1.2174 -0.2813 32807TIP3 OH254994 6.139 8.939 3.071 -0.5349 0.3627 0.2888 32807TIP3 H154995 6.205 8.938 3.141 0.1610 0.4465 -0.3492 32807TIP3 H254996 6.119 8.847 3.055 -0.6028 0.3380 0.5184 32808TIP3 OH254997 1.085 5.002 2.035 0.0894 -0.5978 0.2725 32808TIP3 H154998 1.100 5.014 2.129 1.4995 -0.7480 0.0790 32808TIP3 H254999 1.073 4.908 2.024 0.3208 -0.6230 0.2423 32809TIP3 OH255000 6.749 10.908 3.468 -0.4988 -0.4577 -0.6783 32809TIP3 H155001 6.836 10.911 3.508 -0.4328 -0.3714 -0.8287 32809TIP3 H255002 6.761 10.858 3.387 -0.6063 -0.5158 -0.6594 32810TIP3 OH255003 6.821 7.017 4.790 0.0431 -0.1227 0.1130 32810TIP3 H155004 6.837 6.935 4.744 -0.2140 0.3459 -0.8628 32810TIP3 H255005 6.906 7.060 4.794 0.2216 -0.5401 0.8410 32811TIP3 OH255006 2.435 7.595 5.021 0.1788 0.2049 0.2806 32811TIP3 H155007 2.475 7.641 4.948 -1.2546 0.1385 -0.5845 32811TIP3 H255008 2.497 7.525 5.042 0.1567 -0.4156 -1.5552 32812TIP3 OH255009 8.117 9.220 13.329 0.7667 -0.3208 0.5158 32812TIP3 H155010 8.027 9.254 13.330 0.0188 -2.1665 0.2205 32812TIP3 H255011 8.119 9.156 13.400 1.6459 -0.7512 0.1172 32813TIP3 OH255012 4.823 8.728 4.854 -0.3294 0.5318 -0.0808 32813TIP3 H155013 4.845 8.708 4.945 0.7583 -1.4249 -0.7074 32813TIP3 H255014 4.738 8.686 4.840 -0.2399 0.3560 -0.1066 32814TIP3 OH255015 6.420 0.501 2.062 -0.1194 0.1798 -0.5417 32814TIP3 H155016 6.350 0.438 2.080 0.9118 -0.7909 0.2605 32814TIP3 H255017 6.483 0.487 2.133 1.2329 0.5225 -1.6297 32815TIP3 OH255018 3.588 10.172 2.251 -0.2167 0.3581 -0.2691 32815TIP3 H155019 3.524 10.101 2.258 0.3638 -0.0505 1.0423 32815TIP3 H255020 3.631 10.157 2.167 -2.2179 0.9902 -1.4830 32816TIP3 OH255021 5.217 7.914 11.999 -1.0282 -0.0076 -0.0361 32816TIP3 H155022 5.179 7.914 12.087 -2.1857 -1.8026 -0.4712 32816TIP3 H255023 5.194 7.999 11.962 -0.7244 0.6768 1.2884 32817TIP3 OH255024 6.174 6.503 13.022 -0.6949 0.0203 -0.6302 32817TIP3 H155025 6.196 6.412 13.005 0.9644 -0.0510 1.4802 32817TIP3 H255026 6.254 6.551 13.003 -0.9549 0.7785 0.1248 32818TIP3 OH255027 5.415 6.991 0.077 -0.0252 -0.2686 0.1741 32818TIP3 H155028 5.372 6.911 0.107 -0.8851 0.5101 1.0385 32818TIP3 H255029 5.352 7.061 0.094 1.2156 0.7732 0.6348 32819TIP3 OH255030 3.726 11.570 13.240 0.1934 0.4080 0.0124 32819TIP3 H155031 3.739 11.655 13.281 -1.1731 0.0604 1.2414 32819TIP3 H255032 3.736 11.587 13.146 0.9124 1.7153 0.3028 32820TIP3 OH255033 11.213 4.613 11.389 0.1484 0.0998 -0.6370 32820TIP3 H155034 11.133 4.560 11.397 0.7291 -0.9247 -1.3064 32820TIP3 H255035 11.226 4.622 11.295 0.3333 1.0469 -0.5282 32821TIP3 OH255036 10.609 0.319 4.181 -0.0983 -0.2401 0.0324 32821TIP3 H155037 10.656 0.340 4.262 1.5087 -1.3822 -0.5561 32821TIP3 H255038 10.596 0.404 4.138 0.2682 0.2261 0.8137 32822TIP3 OH255039 5.647 8.098 9.066 0.2311 -0.2500 0.1136 32822TIP3 H155040 5.585 8.067 9.131 -1.2162 1.4845 -0.3589 32822TIP3 H255041 5.707 8.154 9.115 -0.5205 0.6076 0.0759 32823TIP3 OH255042 2.085 2.467 4.394 -0.5828 0.0776 -0.2763 32823TIP3 H155043 2.056 2.486 4.483 -0.9677 4.9991 -1.1766 32823TIP3 H255044 2.179 2.484 4.395 -0.4653 -0.4947 -0.7080 32824TIP3 OH255045 1.609 8.362 0.530 0.2224 0.2539 0.5758 32824TIP3 H155046 1.518 8.358 0.499 0.8722 -4.0694 -1.4436 32824TIP3 H255047 1.660 8.387 0.454 0.9815 -0.6345 0.7669 32825TIP3 OH255048 10.600 10.531 1.741 -0.1755 0.3092 0.1928 32825TIP3 H155049 10.660 10.478 1.794 -1.5383 -0.7100 0.7550 32825TIP3 H255050 10.523 10.475 1.728 -0.8296 1.4158 -0.9111 32826TIP3 OH255051 9.348 9.593 0.271 0.4512 -0.3312 -0.1821 32826TIP3 H155052 9.335 9.660 0.338 -1.3130 0.0167 -0.8214 32826TIP3 H255053 9.417 9.628 0.214 -0.3278 0.8924 -0.4041 32827TIP3 OH255054 8.239 5.235 0.904 -0.3293 -0.0244 -0.7181 32827TIP3 H155055 8.265 5.163 0.962 -1.5951 0.4000 0.4239 32827TIP3 H255056 8.159 5.205 0.862 0.3327 -0.1404 -1.9392 32828TIP3 OH255057 8.449 7.894 13.178 0.2710 -0.0407 0.1356 32828TIP3 H155058 8.404 7.864 13.098 0.9887 -0.4937 -0.1084 32828TIP3 H255059 8.381 7.940 13.228 -0.2858 -0.0962 -0.5527 32829TIP3 OH255060 8.357 8.706 0.312 0.2969 -0.3970 -0.2064 32829TIP3 H155061 8.356 8.802 0.312 2.3268 -0.3309 -0.9548 32829TIP3 H255062 8.411 8.682 0.236 -0.7449 -2.1618 -0.4527 32830TIP3 OH255063 2.543 5.678 3.155 -0.7965 -0.0603 0.1240 32830TIP3 H155064 2.552 5.616 3.082 -3.2305 1.2457 -1.4337 32830TIP3 H255065 2.588 5.756 3.125 1.4000 -0.6619 1.6652 32831TIP3 OH255066 1.901 8.756 9.551 0.3883 -0.2700 0.0033 32831TIP3 H155067 1.822 8.739 9.502 0.3254 -0.4231 0.1552 32831TIP3 H255068 1.902 8.851 9.564 0.4317 -0.2246 -0.3337 32832TIP3 OH255069 10.806 8.988 2.405 0.1033 -0.4141 -0.3687 32832TIP3 H155070 10.735 8.975 2.468 0.2450 -1.7648 -0.4600 32832TIP3 H255071 10.881 9.016 2.457 0.9014 -3.7473 0.4687 32833TIP3 OH255072 1.438 3.057 11.286 0.2839 -0.1122 -0.4713 32833TIP3 H155073 1.344 3.073 11.294 -0.3171 -2.6360 -1.4728 32833TIP3 H255074 1.466 3.113 11.214 -0.0775 1.7754 0.7858 32834TIP3 OH255075 7.550 0.792 2.837 -0.2254 -0.4810 0.7116 32834TIP3 H155076 7.583 0.880 2.820 2.2810 -1.0353 2.1040 32834TIP3 H255077 7.593 0.737 2.772 0.0480 -0.9646 1.2873 32835TIP3 OH255078 1.182 9.245 5.001 0.5442 -0.0155 0.3429 32835TIP3 H155079 1.137 9.294 5.069 0.0518 0.4635 -0.3179 32835TIP3 H255080 1.215 9.312 4.940 -0.6053 -0.4954 -0.8644 32836TIP3 OH255081 1.525 6.588 2.839 0.1674 0.0520 0.7539 32836TIP3 H155082 1.474 6.521 2.885 1.8754 -0.9679 1.2288 32836TIP3 H255083 1.499 6.670 2.880 -3.1925 0.0246 -0.9037 32837TIP3 OH255084 2.686 10.748 0.999 -0.5038 0.0889 0.0319 32837TIP3 H155085 2.625 10.791 1.058 -0.6714 0.9803 -0.7728 32837TIP3 H255086 2.767 10.799 1.007 0.5578 -1.7044 1.9011 32838TIP3 OH255087 2.927 1.210 2.521 0.3631 0.3037 0.2723 32838TIP3 H155088 3.004 1.266 2.530 1.2919 -1.1132 1.5992 32838TIP3 H255089 2.929 1.180 2.431 0.6374 1.2657 -0.0592 32839TIP3 OH255090 3.178 7.385 1.037 -0.6216 -0.0699 -0.3188 32839TIP3 H155091 3.152 7.416 1.123 -1.7541 -0.6198 -0.4449 32839TIP3 H255092 3.177 7.289 1.044 1.5477 -0.1404 -0.3019 32840TIP3 OH255093 3.057 0.479 4.304 -0.0819 -0.4048 -0.0671 32840TIP3 H155094 3.035 0.446 4.217 1.6243 -0.6566 -0.4405 32840TIP3 H255095 3.001 0.430 4.364 -0.6261 -0.8769 -0.9486 32841TIP3 OH255096 4.410 10.373 9.047 -0.4216 -0.4558 0.4123 32841TIP3 H155097 4.324 10.379 9.005 -2.0609 -3.6995 2.8293 32841TIP3 H255098 4.415 10.450 9.104 -0.7578 0.8286 -1.2234 32842TIP3 OH255099 5.345 2.032 4.533 0.4821 0.3780 0.4021 32842TIP3 H155100 5.300 2.086 4.599 0.7507 -0.6553 1.4672 32842TIP3 H255101 5.389 1.964 4.584 -0.4133 -1.2789 -0.9187 32843TIP3 OH255102 8.440 6.464 4.318 -0.2688 -0.1500 -0.5085 32843TIP3 H155103 8.449 6.455 4.413 0.5225 -0.1904 -0.5791 32843TIP3 H255104 8.460 6.377 4.283 1.1577 0.2537 -0.8009 32844TIP3 OH255105 4.148 5.396 4.536 0.1067 0.2622 0.3434 32844TIP3 H155106 4.202 5.316 4.534 0.1519 0.2970 0.1947 32844TIP3 H255107 4.080 5.377 4.601 1.0637 0.6997 1.5171 32845TIP3 OH255108 9.777 8.605 12.869 -0.0900 -0.0765 -0.2807 32845TIP3 H155109 9.682 8.596 12.870 0.0696 -2.3859 0.3259 32845TIP3 H255110 9.795 8.665 12.797 -2.0131 0.9922 0.0525 32846TIP3 OH255111 11.509 2.725 8.491 0.1124 0.4968 0.2677 32846TIP3 H155112 11.597 2.697 8.516 -0.0509 -1.7944 -1.3978 32846TIP3 H255113 11.517 2.749 8.399 -1.1801 -0.8163 -0.2265 32847TIP3 OH255114 0.189 8.528 10.719 -0.0040 0.3527 -0.1529 32847TIP3 H155115 0.177 8.433 10.717 0.9851 0.1673 0.9931 32847TIP3 H255116 0.103 8.564 10.738 -0.4584 -0.2831 -0.9591 32848TIP3 OH255117 7.734 0.034 3.343 -0.7609 -1.1935 -0.2266 32848TIP3 H155118 7.825 0.036 3.314 -0.8424 0.6729 -0.4300 32848TIP3 H255119 7.731 0.095 3.417 -1.8848 -1.0908 -0.3414 32849TIP3 OH255120 7.230 6.146 2.870 -0.4178 -0.3977 -0.1342 32849TIP3 H155121 7.300 6.088 2.899 1.2309 0.2329 -2.5454 32849TIP3 H255122 7.157 6.087 2.850 0.0655 -1.2704 0.5830 32850TIP3 OH255123 0.512 9.956 11.661 0.9114 -0.1180 -0.1318 32850TIP3 H155124 0.467 9.873 11.680 0.2272 -0.2586 -2.0708 32850TIP3 H255125 0.597 9.929 11.625 0.4246 -0.0429 -1.3999 32851TIP3 OH255126 10.087 2.403 12.430 0.2302 0.3329 0.6114 32851TIP3 H155127 10.004 2.361 12.407 0.2247 0.3355 0.6252 32851TIP3 H255128 10.062 2.480 12.481 0.2278 0.4970 0.3644 32852TIP3 OH255129 6.458 2.455 12.797 0.3147 0.4903 0.0891 32852TIP3 H155130 6.476 2.540 12.757 0.1919 0.3547 -0.2530 32852TIP3 H255131 6.448 2.395 12.724 -2.7876 0.7779 0.1263 32853TIP3 OH255132 1.605 3.075 1.125 -0.2512 -0.0226 -0.7349 32853TIP3 H155133 1.644 3.009 1.183 -3.5416 0.1493 1.9759 32853TIP3 H255134 1.549 3.026 1.066 -1.9441 0.1611 0.6432 32854TIP3 OH255135 6.691 4.176 11.913 0.0527 -0.0996 -0.2453 32854TIP3 H155136 6.611 4.129 11.936 0.0483 -0.9300 -1.8426 32854TIP3 H255137 6.664 4.244 11.852 0.3808 0.5602 0.3273 32855TIP3 OH255138 5.639 10.786 1.782 0.3129 -0.1933 -0.2077 32855TIP3 H155139 5.636 10.806 1.875 -0.2906 -0.8771 -0.0721 32855TIP3 H255140 5.578 10.849 1.743 0.5987 0.1216 -0.1499 32856TIP3 OH255141 0.364 5.088 13.090 0.3649 -0.7780 1.1309 32856TIP3 H155142 0.446 5.088 13.140 0.1217 -2.2856 1.5799 32856TIP3 H255143 0.381 5.028 13.018 -0.2608 -0.8965 1.0830 32857TIP3 OH255144 2.663 11.081 2.545 -0.1269 0.3499 -0.1168 32857TIP3 H155145 2.678 11.122 2.460 -2.3088 -1.5130 -1.5253 32857TIP3 H255146 2.737 11.022 2.556 0.5778 1.1727 -0.3248 32858TIP3 OH255147 0.344 5.346 9.716 0.0085 -0.2347 0.6682 32858TIP3 H155148 0.252 5.338 9.742 0.3844 -1.4831 1.7305 32858TIP3 H255149 0.373 5.256 9.701 1.0296 0.1519 0.2247 32859TIP3 OH255150 8.587 4.803 4.895 0.3887 -0.3996 0.3404 32859TIP3 H155151 8.649 4.749 4.942 -0.0992 -1.5090 -0.2533 32859TIP3 H255152 8.544 4.855 4.963 0.3117 -1.3329 1.0258 32860TIP3 OH255153 3.371 2.431 0.831 -0.6680 -0.1084 0.1043 32860TIP3 H155154 3.374 2.376 0.909 -3.4395 0.5363 0.7476 32860TIP3 H255155 3.364 2.369 0.759 1.0337 -0.6742 0.3658 32861TIP3 OH255156 1.451 3.541 2.676 -0.5637 -0.0759 0.1032 32861TIP3 H155157 1.449 3.446 2.690 -0.1761 -0.1995 -0.6405 32861TIP3 H255158 1.370 3.573 2.717 -1.9885 -1.0341 -1.8149 32862TIP3 OH255159 4.907 10.367 1.005 -0.1922 0.6403 0.0776 32862TIP3 H155160 4.913 10.431 0.934 -0.0301 2.0337 1.2999 32862TIP3 H255161 4.982 10.309 0.992 0.4360 1.5187 -0.3027 32863TIP3 OH255162 10.560 8.896 12.449 -0.3506 0.1712 0.2264 32863TIP3 H155163 10.529 8.811 12.419 -0.3150 -0.4381 1.8360 32863TIP3 H255164 10.655 8.891 12.443 -0.3782 0.4921 -0.6521 32864TIP3 OH255165 3.586 1.566 9.513 0.5708 0.3459 0.1911 32864TIP3 H155166 3.660 1.626 9.504 0.8914 0.0321 0.6796 32864TIP3 H255167 3.531 1.583 9.436 2.3428 -1.0497 -1.4832 32865TIP3 OH255168 5.928 3.529 11.278 -0.0289 -0.4889 -0.9965 32865TIP3 H155169 5.887 3.528 11.365 -0.4199 -0.8774 -1.1821 32865TIP3 H255170 5.991 3.601 11.283 -0.6592 0.0594 -0.6654 32866TIP3 OH255171 4.703 10.096 12.372 -0.0942 -0.5474 -0.0243 32866TIP3 H155172 4.613 10.085 12.404 0.0597 -0.7928 0.3380 32866TIP3 H255173 4.694 10.130 12.283 -0.5396 0.9518 0.5589 32867TIP3 OH255174 4.960 5.850 3.981 0.3344 0.2562 0.2041 32867TIP3 H155175 5.027 5.905 3.941 0.1545 -0.3906 -1.0302 32867TIP3 H255176 4.964 5.768 3.932 -0.5827 -0.2004 0.8702 32868TIP3 OH255177 2.022 0.247 3.783 0.1311 -0.1083 -0.2102 32868TIP3 H155178 1.988 0.198 3.859 1.7910 -0.3931 0.3887 32868TIP3 H255179 1.950 0.304 3.758 0.1069 1.3906 2.7950 32869TIP3 OH255180 10.511 1.174 0.294 0.3525 0.1386 -0.6960 32869TIP3 H155181 10.464 1.095 0.267 -0.7803 0.1035 1.2543 32869TIP3 H255182 10.595 1.168 0.248 -0.1023 -1.6682 -1.3846 32870TIP3 OH255183 0.747 2.105 5.041 -0.2755 0.4559 0.9171 32870TIP3 H155184 0.745 2.183 5.097 -1.4032 1.2546 -0.1925 32870TIP3 H255185 0.681 2.122 4.975 -0.4425 -1.4164 0.5764 32871TIP3 OH255186 4.590 8.444 2.431 0.4365 0.0929 -0.2797 32871TIP3 H155187 4.557 8.505 2.497 4.7773 1.8063 0.6756 32871TIP3 H255188 4.588 8.359 2.475 -1.9965 0.1313 -0.1670 32872TIP3 OH255189 2.770 6.405 3.751 0.8021 -0.4621 0.8018 32872TIP3 H155190 2.682 6.423 3.718 0.6209 -0.7353 1.1244 32872TIP3 H255191 2.781 6.465 3.825 0.3887 -1.2961 1.5642 32873TIP3 OH255192 6.964 5.750 1.000 -0.2839 -0.8206 -0.2018 32873TIP3 H155193 6.901 5.730 0.932 -1.1478 -3.9842 1.3633 32873TIP3 H255194 7.042 5.780 0.953 -1.9244 0.4461 -2.3034 32874TIP3 OH255195 5.702 8.550 9.124 0.1460 0.0837 0.0613 32874TIP3 H155196 5.701 8.614 9.053 0.4637 1.6288 1.3868 32874TIP3 H255197 5.624 8.570 9.175 -1.2922 -2.4261 -0.9873 32875TIP3 OH255198 4.786 5.290 12.207 0.4593 0.6162 0.0568 32875TIP3 H155199 4.810 5.312 12.117 0.3590 1.4599 0.2301 32875TIP3 H255200 4.824 5.203 12.221 1.4745 0.9640 -0.4191 32876TIP3 OH255201 5.710 11.444 9.708 -0.4492 -0.5189 -0.5916 32876TIP3 H155202 5.735 11.534 9.728 -0.2034 -0.6551 -0.2782 32876TIP3 H255203 5.696 11.404 9.794 -0.4446 -0.8125 -0.7282 32877TIP3 OH255204 0.286 8.771 0.557 0.0421 0.1940 0.2646 32877TIP3 H155205 0.295 8.774 0.462 -0.5317 0.0572 0.2053 32877TIP3 H255206 0.339 8.845 0.588 1.2576 -0.5135 -0.0713 32878TIP3 OH255207 2.650 6.872 3.787 -0.3032 -0.7779 0.4300 32878TIP3 H155208 2.642 6.832 3.873 -0.6362 -1.9515 -0.1264 32878TIP3 H255209 2.687 6.803 3.732 1.1190 0.3380 -0.1008 32879TIP3 OH255210 2.741 10.125 3.797 -0.3978 -0.4623 0.6357 32879TIP3 H155211 2.783 10.202 3.758 -1.4227 -0.1995 0.0311 32879TIP3 H255212 2.651 10.152 3.813 -0.1256 -0.6426 2.9453 32880TIP3 OH255213 7.195 8.379 12.661 0.1373 -0.1300 -0.3030 32880TIP3 H155214 7.211 8.349 12.571 0.5580 2.0441 -0.9996 32880TIP3 H255215 7.141 8.457 12.651 -2.2273 -1.4195 1.5246 32881TIP3 OH255216 11.146 8.332 11.269 -0.0139 -0.1462 -0.0616 32881TIP3 H155217 11.129 8.400 11.203 -0.1306 0.7614 0.8709 32881TIP3 H255218 11.100 8.255 11.237 -0.3543 0.3818 -0.8698 32882TIP3 OH255219 8.539 3.869 5.289 0.3350 0.4174 -0.1410 32882TIP3 H155220 8.508 3.782 5.313 -0.9624 0.1598 -2.4853 32882TIP3 H255221 8.474 3.929 5.327 -0.1274 0.1882 -0.5510 32883TIP3 OH255222 2.837 0.043 4.175 -0.2032 0.3016 0.1224 32883TIP3 H155223 2.741 0.042 4.171 -0.3121 -1.3562 1.6766 32883TIP3 H255224 2.865 0.009 4.089 -0.9445 1.7251 -0.7113 32884TIP3 OH255225 0.955 11.349 12.394 -0.2420 -0.5677 -0.4614 32884TIP3 H155226 1.046 11.349 12.422 -0.3291 -2.0925 -0.1180 32884TIP3 H255227 0.908 11.303 12.464 -1.2388 -0.0238 -0.7523 32885TIP3 OH255228 0.627 6.923 0.477 0.5296 -0.7862 -0.2849 32885TIP3 H155229 0.626 7.000 0.420 1.7011 0.2045 0.9571 32885TIP3 H255230 0.564 6.943 0.546 1.2069 -0.6991 0.3199 32886TIP3 OH255231 3.021 10.249 1.363 -0.6340 0.1604 0.2541 32886TIP3 H155232 3.039 10.182 1.429 -0.1747 0.6093 0.5979 32886TIP3 H255233 3.101 10.301 1.360 -0.3166 -0.3815 -1.3046 32887TIP3 OH255234 9.300 6.836 11.875 0.1161 -0.2537 0.0888 32887TIP3 H155235 9.348 6.875 11.802 1.6450 0.0127 1.1861 32887TIP3 H255236 9.288 6.744 11.850 -1.2342 0.2666 -1.3719 32888TIP3 OH255237 2.537 10.301 3.528 1.0352 0.0293 -0.3616 32888TIP3 H155238 2.482 10.299 3.450 -1.2645 -1.0928 1.1408 32888TIP3 H255239 2.486 10.253 3.594 2.9346 0.7476 1.7744 32889TIP3 OH255240 4.908 4.235 2.113 -0.0434 -0.8463 -0.4918 32889TIP3 H155241 4.974 4.303 2.128 -0.5339 -0.5174 0.2336 32889TIP3 H255242 4.866 4.223 2.198 -0.4029 -1.6010 -0.7653 32890TIP3 OH255243 10.490 9.852 12.634 -0.3468 0.4001 -0.1141 32890TIP3 H155244 10.419 9.897 12.679 -1.8449 -0.5188 -1.4431 32890TIP3 H255245 10.470 9.863 12.541 1.9309 1.1188 -0.5875 32891TIP3 OH255246 5.729 6.908 13.443 0.1933 0.7664 -0.1715 32891TIP3 H155247 5.809 6.960 13.448 1.1175 -0.6963 2.3549 32891TIP3 H255248 5.697 6.906 13.534 -0.1457 -2.4357 -0.2587 32892TIP3 OH255249 0.593 8.209 13.607 0.0642 -0.2202 0.0799 32892TIP3 H155250 0.593 8.114 13.604 0.6452 -0.1911 -2.2132 32892TIP3 H255251 0.651 8.231 13.680 -0.8601 -1.5683 1.2872 32893TIP3 OH255252 2.681 4.363 4.402 -0.0405 -0.0231 0.5304 32893TIP3 H155253 2.737 4.291 4.375 0.1952 0.2423 0.3033 32893TIP3 H255254 2.738 4.440 4.402 -0.1914 0.0963 1.1660 32894TIP3 OH255255 4.033 7.884 12.867 -0.1834 -0.6987 0.5176 32894TIP3 H155256 4.110 7.932 12.898 0.0477 -0.3500 -0.5619 32894TIP3 H255257 3.959 7.938 12.894 0.0433 -0.0786 -0.0531 32895TIP3 OH255258 11.612 10.989 8.999 0.2008 -0.5094 0.8460 32895TIP3 H155259 11.660 10.937 9.064 -0.6787 -0.7391 1.3222 32895TIP3 H255260 11.545 10.930 8.966 -0.0250 -0.0580 0.4860 32896TIP3 OH255261 3.600 4.828 12.223 -0.0318 0.2060 0.0396 32896TIP3 H155262 3.516 4.791 12.193 -0.1195 -0.9362 1.5895 32896TIP3 H255263 3.580 4.866 12.308 1.3869 -1.8324 1.3732 32897TIP3 OH255264 4.583 7.472 10.963 0.5782 -0.4578 0.0455 32897TIP3 H155265 4.512 7.482 10.899 -0.7440 -1.1715 1.3644 32897TIP3 H255266 4.539 7.458 11.047 2.2833 -0.4263 0.9938 32898TIP3 OH255267 7.833 7.629 13.314 -0.4444 0.2543 0.3804 32898TIP3 H155268 7.775 7.687 13.264 0.5322 -0.0152 -1.1052 32898TIP3 H255269 7.865 7.566 13.250 -1.0401 -1.6279 1.8514 32899TIP3 OH255270 11.220 0.528 1.438 0.0580 0.2878 -0.0173 32899TIP3 H155271 11.238 0.622 1.435 0.4736 0.2208 0.2421 32899TIP3 H255272 11.168 0.516 1.517 0.6213 0.2038 0.3456 32900TIP3 OH255273 1.679 11.367 3.356 0.4449 0.6265 -0.5934 32900TIP3 H155274 1.773 11.347 3.349 0.2677 -1.1307 1.1476 32900TIP3 H255275 1.670 11.409 3.441 -0.3392 1.0281 -0.8661 32901TIP3 OH255276 5.920 8.506 3.506 -0.4445 0.5884 0.9149 32901TIP3 H155277 5.926 8.477 3.597 -2.0997 2.2102 1.5959 32901TIP3 H255278 5.828 8.492 3.483 -0.0491 0.2281 -0.5293 32902TIP3 OH255279 1.187 11.578 8.441 -0.0935 0.1241 -0.5530 32902TIP3 H155280 1.169 11.644 8.508 0.5159 0.5714 -0.8281 32902TIP3 H255281 1.281 11.564 8.445 -0.2543 -0.9929 -0.2609 32903TIP3 OH255282 1.077 8.424 1.999 0.2280 -0.2688 -0.0537 32903TIP3 H155283 1.122 8.450 1.918 0.0883 -2.1715 -0.7765 32903TIP3 H255284 1.143 8.374 2.047 0.1748 0.5055 0.8557 32904TIP3 OH255285 4.728 11.491 2.463 -0.0725 0.3586 -0.3837 32904TIP3 H155286 4.679 11.410 2.473 0.1351 0.2122 -0.5600 32904TIP3 H255287 4.721 11.512 2.370 2.4397 -1.0847 -0.9650 32905TIP3 OH255288 3.286 7.050 8.856 0.0634 -0.1106 -0.0380 32905TIP3 H155289 3.261 6.975 8.802 -2.0516 0.7138 -0.2914 32905TIP3 H255290 3.297 7.122 8.794 -2.1380 0.7846 0.5219 32906TIP3 OH255291 4.494 7.989 4.339 -0.6599 -0.1699 -0.9800 32906TIP3 H155292 4.432 8.018 4.273 -2.0788 1.2536 0.8586 32906TIP3 H255293 4.459 8.023 4.421 2.3263 0.3298 0.2191 32907TIP3 OH255294 5.448 11.173 1.569 0.1762 -0.1155 -0.5396 32907TIP3 H155295 5.375 11.217 1.612 0.2299 -2.1070 1.8107 32907TIP3 H255296 5.418 11.158 1.479 -0.9537 1.9937 -0.5820 32908TIP3 OH255297 4.233 6.117 0.064 0.0834 -0.6226 0.3358 32908TIP3 H155298 4.195 6.068 0.137 -2.0489 -0.9850 -0.9186 32908TIP3 H255299 4.327 6.100 0.070 -0.1830 -1.7576 2.1557 32909TIP3 OH255300 5.352 11.575 2.635 -0.1182 0.0904 0.1790 32909TIP3 H155301 5.424 11.541 2.688 0.2964 -2.0027 -1.5425 32909TIP3 H255302 5.395 11.617 2.561 -0.6776 0.2662 -0.0465 32910TIP3 OH255303 5.149 0.779 4.358 0.5017 0.3200 0.7370 32910TIP3 H155304 5.119 0.804 4.445 -3.9709 -0.9125 -0.2038 32910TIP3 H255305 5.125 0.854 4.302 0.0233 -0.3372 0.0451 32911TIP3 OH255306 10.805 11.162 11.629 -0.1228 -0.1959 0.0478 32911TIP3 H155307 10.856 11.227 11.678 -1.3336 0.0600 0.9958 32911TIP3 H255308 10.719 11.202 11.617 -1.1109 -1.8485 1.1980 32912TIP3 OH255309 3.728 4.534 3.684 0.0605 -0.0113 -0.3045 32912TIP3 H155310 3.801 4.494 3.637 -0.3959 0.7191 -1.6931 32912TIP3 H255311 3.733 4.627 3.660 -1.7266 -0.0602 -1.0166 32913TIP3 OH255312 6.482 1.706 13.579 -0.1145 0.0031 0.4218 32913TIP3 H155313 6.451 1.623 13.543 0.0441 -0.5919 1.6044 32913TIP3 H255314 6.448 1.708 13.668 0.8454 0.6675 0.7963 32914TIP3 OH255315 7.849 10.851 0.567 0.3860 0.7676 -0.5387 32914TIP3 H155316 7.759 10.879 0.582 0.2241 0.2800 -0.6058 32914TIP3 H255317 7.901 10.931 0.579 -0.1351 1.2417 -1.3394 32915TIP3 OH255318 5.510 5.055 0.158 0.0689 -0.0324 -0.1876 32915TIP3 H155319 5.498 5.021 0.070 2.2506 -1.0144 -0.1808 32915TIP3 H255320 5.472 5.142 0.156 -0.3737 -0.2346 -1.9491 32916TIP3 OH255321 0.903 9.267 9.683 -0.4935 -0.2658 -0.1852 32916TIP3 H155322 0.932 9.294 9.596 0.6772 -1.6348 -0.2647 32916TIP3 H255323 0.859 9.183 9.669 -2.4504 0.6267 0.2730 32917TIP3 OH255324 4.705 6.306 1.742 0.9834 0.2056 0.1380 32917TIP3 H155325 4.715 6.239 1.810 0.3767 -1.1420 -1.0492 32917TIP3 H255326 4.612 6.329 1.746 0.5086 -1.2379 -1.3978 32918TIP3 OH255327 4.355 1.290 9.419 0.0826 0.5066 -1.0247 32918TIP3 H155328 4.278 1.253 9.377 -0.0237 1.4138 -1.6728 32918TIP3 H255329 4.427 1.231 9.395 -0.5167 -0.8289 0.2993 32919TIP3 OH255330 1.009 2.511 12.840 0.1500 -0.2549 0.3562 32919TIP3 H155331 0.963 2.550 12.766 0.5727 -0.4801 -0.0375 32919TIP3 H255332 1.101 2.535 12.826 0.0442 1.0423 1.6711 32920TIP3 OH255333 2.571 5.508 12.776 0.5219 -0.1788 -0.5280 32920TIP3 H155334 2.502 5.444 12.756 -0.1635 0.6929 -1.0138 32920TIP3 H255335 2.644 5.455 12.809 -0.8380 -1.0306 1.3268 32921TIP3 OH255336 2.194 4.595 9.838 -0.3447 0.1604 0.5977 32921TIP3 H155337 2.137 4.662 9.800 1.3412 -0.7544 -4.1717 32921TIP3 H255338 2.278 4.640 9.850 0.2866 -0.5478 -0.9060 32922TIP3 OH255339 8.297 2.413 11.354 -0.6162 0.4793 0.3160 32922TIP3 H155340 8.289 2.493 11.406 2.4413 0.7331 0.5573 32922TIP3 H255341 8.336 2.350 11.415 -1.4898 -0.7235 -0.3394 32923TIP3 OH255342 0.473 11.432 0.979 -0.3416 0.8322 0.3497 32923TIP3 H155343 0.468 11.337 0.970 0.2281 0.7880 0.4239 32923TIP3 H255344 0.436 11.466 0.898 -1.2042 0.5625 0.6227 32924TIP3 OH255345 2.866 8.711 3.642 -0.3200 -0.1510 -0.5136 32924TIP3 H155346 2.804 8.639 3.655 -0.7998 -0.1669 -2.5337 32924TIP3 H255347 2.942 8.670 3.600 1.4720 -0.2646 2.5726 32925TIP3 OH255348 6.525 3.549 2.588 -0.4402 0.3672 0.0648 32925TIP3 H155349 6.466 3.568 2.515 -0.3254 -1.7862 -0.6471 32925TIP3 H255350 6.611 3.577 2.556 -0.2124 -1.5049 -1.0986 32926TIP3 OH255351 3.259 5.940 2.929 0.0631 0.2416 -0.0961 32926TIP3 H155352 3.167 5.957 2.907 0.1035 1.5233 0.6130 32926TIP3 H255353 3.258 5.855 2.974 -0.6941 -0.0001 -0.5517 32927TIP3 OH255354 6.515 0.412 2.321 -0.1961 0.5468 -0.2373 32927TIP3 H155355 6.605 0.381 2.329 -0.1273 1.0174 1.1181 32927TIP3 H255356 6.519 0.504 2.346 -0.9784 0.7145 -0.6800 32928TIP3 OH255357 9.535 3.691 2.951 0.4133 0.3853 0.2392 32928TIP3 H155358 9.589 3.749 2.898 1.4245 0.3813 1.2196 32928TIP3 H255359 9.598 3.638 3.000 -0.4933 -0.0588 0.9570 32929TIP3 OH255360 1.163 0.897 11.183 -0.5166 0.1722 0.3112 32929TIP3 H155361 1.140 0.817 11.230 -0.5985 0.0387 0.0465 32929TIP3 H255362 1.082 0.949 11.185 -0.4996 0.1973 0.3746 32930TIP3 OH255363 3.981 8.175 3.555 0.2740 -0.3254 0.0390 32930TIP3 H155364 4.040 8.104 3.580 2.4976 1.7255 0.9562 32930TIP3 H255365 4.038 8.247 3.529 -1.7754 1.7925 0.9569 32931TIP3 OH255366 4.008 3.591 13.116 0.2973 0.3508 -0.1391 32931TIP3 H155367 3.945 3.527 13.083 -3.2804 1.7681 3.1821 32931TIP3 H255368 4.074 3.540 13.162 -0.4242 -1.0486 -0.6114 32932TIP3 OH255369 4.535 7.419 4.381 -0.1386 0.0882 -0.0126 32932TIP3 H155370 4.530 7.437 4.475 2.2761 0.0253 0.1691 32932TIP3 H255371 4.495 7.332 4.372 -0.7183 0.2466 0.8782 32933TIP3 OH255372 6.049 7.918 2.145 0.4512 -0.1397 -0.5696 32933TIP3 H155373 6.007 7.988 2.095 -0.7284 -0.2683 0.1937 32933TIP3 H255374 6.055 7.845 2.083 -1.7265 -0.5622 -0.3574 32934TIP3 OH255375 4.372 0.526 0.103 0.4453 0.7779 -0.1387 32934TIP3 H155376 4.400 0.467 0.173 0.9429 1.3912 0.1933 32934TIP3 H255377 4.392 0.614 0.136 -1.3838 1.2168 -0.1239 32935TIP3 OH255378 5.759 8.070 2.836 0.2408 0.0548 -0.2225 32935TIP3 H155379 5.755 7.975 2.828 1.9181 -0.0937 0.2981 32935TIP3 H255380 5.726 8.103 2.752 -2.8496 -0.8621 0.5269 32936TIP3 OH255381 10.266 0.039 2.394 -0.1008 0.2976 0.0333 32936TIP3 H155382 10.265 -0.043 2.344 -0.5208 -0.1046 0.6925 32936TIP3 H255383 10.174 0.061 2.406 -0.1300 -0.8856 2.6712 32937TIP3 OH255384 6.086 0.784 2.499 0.0395 -0.2045 -0.0711 32937TIP3 H155385 6.136 0.814 2.423 -0.6317 0.0406 -0.4227 32937TIP3 H255386 6.032 0.712 2.466 -0.5899 0.2020 0.0672 32938TIP3 OH255387 4.610 10.846 12.623 0.4503 0.2484 0.9436 32938TIP3 H155388 4.554 10.910 12.579 0.1290 -0.1892 0.7067 32938TIP3 H255389 4.654 10.895 12.692 2.5682 1.4794 -1.1387 32939TIP3 OH255390 11.564 9.830 11.697 -0.0371 0.4077 -0.1324 32939TIP3 H155391 11.612 9.908 11.722 0.1681 0.2459 -0.0138 32939TIP3 H255392 11.553 9.836 11.602 -0.6556 0.9354 -0.0351 32940TIP3 OH255393 0.874 6.949 12.407 -0.2362 -0.4816 -0.0593 32940TIP3 H155394 0.918 7.009 12.346 0.8644 -0.4971 0.6894 32940TIP3 H255395 0.945 6.914 12.462 -0.9035 -2.1098 -0.1597 32941TIP3 OH255396 3.482 3.757 11.505 -0.4767 -0.1304 0.6211 32941TIP3 H155397 3.402 3.707 11.486 0.1929 -0.6503 -0.9699 32941TIP3 H255398 3.500 3.738 11.597 -1.3172 -1.2615 0.5786 32942TIP3 OH255399 3.579 5.564 4.784 0.2572 0.3828 -0.1926 32942TIP3 H155400 3.506 5.530 4.837 0.7888 2.0526 1.7519 32942TIP3 H255401 3.583 5.506 4.709 -0.9866 -1.7568 1.2799 32943TIP3 OH255402 5.515 10.212 3.142 -0.3993 0.3199 -0.2071 32943TIP3 H155403 5.503 10.260 3.060 0.6772 -0.3681 -0.7894 32943TIP3 H255404 5.586 10.259 3.187 1.5867 -1.3760 -1.3707 32944TIP3 OH255405 10.520 3.403 11.783 -0.4139 0.0922 0.2295 32944TIP3 H155406 10.605 3.421 11.742 -1.1906 0.6526 -1.2055 32944TIP3 H255407 10.506 3.477 11.842 -0.2763 0.4306 -0.1541 32945TIP3 OH255408 8.127 9.726 11.616 0.1287 -0.3222 0.0232 32945TIP3 H155409 8.055 9.721 11.679 -1.5352 0.5235 -1.6831 32945TIP3 H255410 8.092 9.683 11.537 1.2294 0.7067 -1.0668 32946TIP3 OH255411 7.954 9.757 2.459 0.3773 -0.1610 -0.7195 32946TIP3 H155412 8.003 9.823 2.508 0.0969 -1.1649 0.9838 32946TIP3 H255413 7.867 9.794 2.450 -0.5795 -1.2898 2.5798 32947TIP3 OH255414 0.489 4.755 5.087 -0.6341 -1.1020 0.1970 32947TIP3 H155415 0.427 4.712 5.146 -0.1457 -1.2842 0.5790 32947TIP3 H255416 0.445 4.753 5.001 -0.7841 -2.0070 0.2848 32948TIP3 OH255417 11.036 1.685 0.503 0.3461 -0.0733 -0.2204 32948TIP3 H155418 11.091 1.697 0.426 0.1371 1.6421 -0.1382 32948TIP3 H255419 11.084 1.622 0.557 1.7601 0.6496 -0.5828 32949TIP3 OH255420 11.097 0.840 1.081 -0.3527 0.5707 0.3656 32949TIP3 H155421 11.110 0.856 1.175 0.9469 1.3061 0.0804 32949TIP3 H255422 11.049 0.917 1.050 2.1454 2.0270 -0.1732 32950TIP3 OH255423 1.143 10.463 13.261 -0.0877 0.1334 -0.1688 32950TIP3 H155424 1.135 10.370 13.240 1.5471 0.2027 -1.3150 32950TIP3 H255425 1.118 10.508 13.180 -0.8432 0.7195 0.3697 32951TIP3 OH255426 7.251 11.049 2.582 -0.0651 0.1786 -0.1111 32951TIP3 H155427 7.325 10.998 2.551 1.6306 0.7096 2.7084 32951TIP3 H255428 7.289 11.129 2.617 -2.0446 0.8327 0.7365 32952TIP3 OH255429 0.495 8.941 8.609 -0.4320 0.2290 0.3694 32952TIP3 H155430 0.423 8.909 8.663 0.8814 -1.3835 1.2647 32952TIP3 H255431 0.454 8.964 8.526 -1.6904 -3.2335 -0.1652 32953TIP3 OH255432 2.369 4.703 3.337 0.3626 -0.3043 -0.0508 32953TIP3 H155433 2.444 4.700 3.277 0.3784 0.3437 -0.0614 32953TIP3 H255434 2.407 4.720 3.423 0.0376 2.9670 -0.4582 32954TIP3 OH255435 8.322 10.908 12.327 -0.7633 -0.1204 -0.3097 32954TIP3 H155436 8.313 10.986 12.382 -0.5667 0.3217 -0.8905 32954TIP3 H255437 8.387 10.854 12.372 -0.1867 0.4918 -0.3862 32955TIP3 OH255438 7.766 3.608 4.778 0.0035 -0.4179 0.1956 32955TIP3 H155439 7.808 3.665 4.842 0.6211 -0.5339 -0.1047 32955TIP3 H255440 7.715 3.546 4.830 0.3968 -0.4264 0.5723 32956TIP3 OH255441 6.500 2.790 1.231 -0.1017 -0.0592 0.6527 32956TIP3 H155442 6.525 2.882 1.230 -1.7538 0.4312 -0.8542 32956TIP3 H255443 6.415 2.789 1.276 -0.4420 -0.7346 0.0145 32957TIP3 OH255444 6.580 11.238 1.453 0.3933 0.0676 -0.2952 32957TIP3 H155445 6.658 11.285 1.481 1.9047 -1.7798 -1.1492 32957TIP3 H255446 6.590 11.150 1.490 -0.6604 -0.5685 -1.4280 32958TIP3 OH255447 8.490 7.125 1.147 -0.3712 0.1432 -0.1584 32958TIP3 H155448 8.521 7.051 1.199 0.4446 0.7656 0.2699 32958TIP3 H255449 8.436 7.176 1.207 1.7309 1.6371 0.5884 32959TIP3 OH255450 7.035 10.079 2.825 -0.0965 -0.1283 0.1712 32959TIP3 H155451 7.037 10.139 2.899 1.8349 -0.0599 0.1196 32959TIP3 H255452 7.007 10.133 2.751 -0.1688 0.2657 0.4825 32960TIP3 OH255453 0.919 0.370 2.522 0.1268 -0.4314 0.1225 32960TIP3 H155454 0.907 0.419 2.603 -2.0313 -0.3292 -0.1991 32960TIP3 H255455 0.951 0.285 2.550 0.1352 -0.1485 1.0061 32961TIP3 OH255456 4.645 6.916 1.754 0.2967 0.5897 -0.3454 32961TIP3 H155457 4.573 6.885 1.810 -0.1610 0.9068 -0.7527 32961TIP3 H255458 4.689 6.982 1.807 -0.6131 1.4581 -0.6401 32962TIP3 OH255459 3.901 11.568 1.569 -0.0884 0.0487 -0.4769 32962TIP3 H155460 3.834 11.629 1.599 0.7830 1.4366 -1.2665 32962TIP3 H255461 3.915 11.590 1.477 1.8634 0.2000 -0.1873 32963TIP3 OH255462 1.504 3.004 2.543 0.6562 0.3878 0.0826 32963TIP3 H155463 1.545 2.920 2.564 1.6680 0.5545 -1.1250 32963TIP3 H255464 1.417 2.999 2.583 1.1979 -0.6733 1.2030 32964TIP3 OH255465 5.556 4.441 0.932 -0.3347 0.7028 -0.3271 32964TIP3 H155466 5.584 4.374 0.995 0.7134 -0.0253 -1.5116 32964TIP3 H255467 5.545 4.520 0.984 2.1296 0.5546 0.5702 32965TIP3 OH255468 9.813 6.408 1.636 -0.2373 0.4498 -0.7083 32965TIP3 H155469 9.829 6.501 1.653 0.5394 0.0876 0.7366 32965TIP3 H255470 9.801 6.370 1.723 2.6324 -1.3442 -0.9655 32966TIP3 OH255471 8.455 6.780 12.901 -0.5968 0.0183 0.0896 32966TIP3 H155472 8.549 6.788 12.920 -0.3746 -0.4052 -0.7860 32966TIP3 H255473 8.419 6.737 12.979 0.3296 -1.9208 -0.4822 32967TIP3 OH255474 4.605 6.026 10.349 -0.3623 -0.2864 -0.3999 32967TIP3 H155475 4.521 6.018 10.304 -1.0465 -0.7451 0.9181 32967TIP3 H255476 4.614 5.944 10.398 -0.1187 0.5975 1.0785 32968TIP3 OH255477 2.457 2.200 0.786 -0.3477 0.2139 -0.0749 32968TIP3 H155478 2.533 2.254 0.762 -0.2987 -0.7727 -2.3643 32968TIP3 H255479 2.494 2.127 0.835 -0.0011 0.4653 0.0460 32969TIP3 OH255480 8.188 9.530 2.939 0.1096 0.5344 -0.1405 32969TIP3 H155481 8.171 9.551 3.031 1.8713 0.5830 0.2162 32969TIP3 H255482 8.151 9.442 2.928 1.1092 -0.0736 1.0350 32970TIP3 OH255483 10.591 11.105 3.078 0.0781 0.3989 -0.2871 32970TIP3 H155484 10.515 11.128 3.130 -0.2113 0.6516 -0.8200 32970TIP3 H255485 10.657 11.077 3.142 -1.4985 -3.0325 0.0807 32971TIP3 OH255486 6.660 4.484 0.552 -0.1065 0.2706 0.4943 32971TIP3 H155487 6.658 4.438 0.636 1.8824 0.3250 0.6127 32971TIP3 H255488 6.715 4.561 0.568 0.2597 0.3168 -0.8433 32972TIP3 OH255489 6.964 11.178 3.214 -0.3795 0.1642 0.2110 32972TIP3 H155490 7.038 11.152 3.268 -1.3818 1.4774 2.3192 32972TIP3 H255491 6.988 11.264 3.180 0.8195 -1.1696 -2.7205 32973TIP3 OH255492 4.644 3.471 10.418 -0.0930 0.4499 -0.3823 32973TIP3 H155493 4.615 3.388 10.458 -0.3289 -0.5168 -2.4099 32973TIP3 H255494 4.562 3.515 10.394 0.0510 0.8055 -0.2200 32974TIP3 OH255495 0.205 8.722 0.967 0.7393 0.4327 0.1478 32974TIP3 H155496 0.178 8.704 1.057 -0.5071 0.2520 -0.2403 32974TIP3 H255497 0.177 8.812 0.950 -0.4392 -0.0341 -0.5339 32975TIP3 OH255498 8.592 3.769 11.910 0.4528 0.3085 -0.2810 32975TIP3 H155499 8.594 3.861 11.883 0.9639 0.6901 0.9513 32975TIP3 H255500 8.562 3.772 12.001 0.3336 -0.7651 -0.2730 32976TIP3 OH255501 1.749 1.359 3.607 -0.4188 0.1537 0.0245 32976TIP3 H155502 1.790 1.315 3.682 -0.8631 -0.3858 -0.0486 32976TIP3 H255503 1.796 1.443 3.601 0.5211 -0.3562 0.0790 32977TIP3 OH255504 11.076 1.671 2.921 -0.3088 -0.4630 -0.6108 32977TIP3 H155505 11.007 1.605 2.932 1.1231 -1.7557 1.1647 32977TIP3 H255506 11.139 1.652 2.991 0.0422 2.9841 0.2142 32978TIP3 OH255507 2.860 0.153 8.490 0.3465 -0.1847 -0.0135 32978TIP3 H155508 2.916 0.230 8.476 0.4846 -0.6716 -2.6550 32978TIP3 H255509 2.921 0.084 8.516 0.5783 -0.0080 -0.0858 32979TIP3 OH255510 1.742 6.276 3.542 -0.0777 0.5870 -0.3616 32979TIP3 H155511 1.741 6.185 3.570 2.3831 0.7104 0.4007 32979TIP3 H255512 1.809 6.317 3.597 -0.9177 2.7922 -0.8849 32980TIP3 OH255513 3.415 2.280 4.456 -0.1883 0.2067 0.5635 32980TIP3 H155514 3.392 2.335 4.381 1.0600 1.2069 0.8652 32980TIP3 H255515 3.508 2.260 4.443 -0.2462 -0.5572 1.2513 32981TIP3 OH255516 1.363 9.464 0.324 -0.0032 0.2867 0.1062 32981TIP3 H155517 1.362 9.450 0.419 0.5954 -0.1700 0.0453 32981TIP3 H255518 1.418 9.541 0.312 -0.4863 0.6443 0.1663 32982TIP3 OH255519 3.507 1.480 11.910 0.0705 0.1015 0.1886 32982TIP3 H155520 3.561 1.545 11.864 -0.0381 -0.1488 -0.3031 32982TIP3 H255521 3.431 1.467 11.852 -1.0778 1.2558 1.3716 32983TIP3 OH255522 5.148 9.510 2.613 0.6290 0.3048 0.5079 32983TIP3 H155523 5.138 9.441 2.679 -1.4267 0.4133 0.3600 32983TIP3 H255524 5.204 9.471 2.546 0.3027 -0.8747 0.8923 32984TIP3 OH255525 8.023 10.041 1.720 -0.3470 -0.6158 0.0916 32984TIP3 H155526 7.947 9.983 1.723 -0.6391 -0.2167 0.4319 32984TIP3 H255527 8.042 10.062 1.811 1.3538 -2.2224 0.1681 32985TIP3 OH255528 7.100 1.323 3.203 0.2877 0.2990 0.8844 32985TIP3 H155529 7.049 1.382 3.258 -1.4287 0.4461 -0.7461 32985TIP3 H255530 7.035 1.263 3.165 1.2098 0.7777 -1.6665 32986TIP3 OH255531 5.994 1.241 13.578 0.1469 -0.3514 0.3486 32986TIP3 H155532 5.939 1.302 13.627 -0.1736 -0.3844 0.0379 32986TIP3 H255533 6.079 1.284 13.574 -0.4693 0.8150 -1.1860 32987TIP3 OH255534 2.621 1.635 0.112 0.3467 0.1798 0.3930 32987TIP3 H155535 2.685 1.639 0.183 -0.8704 0.4771 1.5161 32987TIP3 H255536 2.648 1.560 0.059 1.4588 0.1378 0.9938 32988TIP3 OH255537 11.358 7.821 2.516 0.2258 -0.3176 -0.2510 32988TIP3 H155538 11.317 7.792 2.597 0.8060 0.0516 0.1802 32988TIP3 H255539 11.414 7.894 2.542 -0.7085 0.7750 -1.2182 32989TIP3 OH255540 8.900 7.628 1.422 -0.4313 -0.3704 -0.1894 32989TIP3 H155541 8.940 7.558 1.370 -0.3732 0.5983 -1.4802 32989TIP3 H255542 8.973 7.684 1.448 -0.3200 -1.3432 1.8112 32990TIP3 OH255543 3.581 7.195 4.090 0.0596 -0.1730 0.0063 32990TIP3 H155544 3.536 7.115 4.062 -1.6706 0.4032 0.9959 32990TIP3 H255545 3.625 7.171 4.171 -0.2327 -0.2049 0.1583 32991TIP3 OH255546 7.869 11.337 3.750 0.4922 0.5667 0.4033 32991TIP3 H155547 7.894 11.265 3.693 -0.9165 0.3880 -0.0399 32991TIP3 H255548 7.777 11.353 3.729 0.2155 1.1535 1.9317 32992TIP3 OH255549 10.511 10.594 1.455 -0.1775 -0.5969 0.0559 32992TIP3 H155550 10.498 10.510 1.501 2.1482 -0.1765 1.6197 32992TIP3 H255551 10.435 10.647 1.481 -1.1842 -1.8634 -0.1848 32993TIP3 OH255552 5.478 4.551 1.544 0.2702 -0.2636 -0.0314 32993TIP3 H155553 5.488 4.644 1.567 1.1945 -0.8319 2.0010 32993TIP3 H255554 5.410 4.519 1.602 0.8159 -1.1471 0.1340 32994TIP3 OH255555 8.679 8.842 0.625 -0.1347 0.0475 -0.2650 32994TIP3 H155556 8.629 8.915 0.588 -1.2454 -0.3716 0.3568 32994TIP3 H255557 8.719 8.879 0.704 -2.5464 -0.5341 1.3322 32995TIP3 OH255558 5.769 9.574 12.948 -0.3003 -0.5296 -0.1342 32995TIP3 H155559 5.697 9.511 12.945 -1.5835 0.8141 1.0565 32995TIP3 H255560 5.829 9.538 13.014 -1.4507 -0.1271 1.1832 32996TIP3 OH255561 7.980 7.077 12.247 -0.5801 0.1705 -0.7676 32996TIP3 H155562 8.011 7.020 12.177 -1.7140 -0.1027 -1.0764 32996TIP3 H255563 8.057 7.091 12.303 0.5112 0.9168 -2.3772 32997TIP3 OH255564 2.671 9.397 1.230 -0.5400 -0.4287 0.4830 32997TIP3 H155565 2.646 9.387 1.138 0.4985 -2.3989 0.3587 32997TIP3 H255566 2.629 9.323 1.274 0.4335 -0.5357 1.2521 32998TIP3 OH255567 1.916 9.976 5.066 -0.2391 -0.0289 0.4305 32998TIP3 H155568 1.868 10.022 5.135 1.0854 1.7953 0.2041 32998TIP3 H255569 2.008 9.979 5.094 0.2057 -0.0942 -0.9500 32999TIP3 OH255570 7.074 1.580 4.320 -0.1515 -0.2586 0.5058 32999TIP3 H155571 7.108 1.627 4.396 -1.2041 0.9055 0.2911 32999TIP3 H255572 7.048 1.495 4.354 1.2949 -0.5358 1.0120 33000TIP3 OH255573 10.154 1.566 0.999 -0.2646 -1.1762 -0.3413 33000TIP3 H155574 10.170 1.600 1.087 -2.6523 0.3830 -0.4116 33000TIP3 H255575 10.089 1.497 1.012 -1.5516 -0.1211 -0.9387 33001TIP3 OH255576 5.176 8.256 0.962 -0.0228 -0.1766 0.3531 33001TIP3 H155577 5.085 8.285 0.963 0.1577 0.4161 0.1002 33001TIP3 H255578 5.198 8.242 1.054 -0.5423 -0.9006 0.3777 33002TIP3 OH255579 1.589 4.624 3.009 -0.2195 0.3321 -0.6585 33002TIP3 H155580 1.645 4.597 2.936 0.6624 -1.2821 0.5585 33002TIP3 H255581 1.504 4.584 2.990 -0.0168 -0.0179 -0.8436 33003TIP3 OH255582 10.624 6.476 2.051 0.0434 -0.0161 -0.1562 33003TIP3 H155583 10.548 6.534 2.051 -1.3669 -1.7645 0.8914 33003TIP3 H255584 10.619 6.429 1.967 -0.6320 -0.8271 0.3220 33004TIP3 OH255585 5.760 10.425 3.130 0.1348 -0.0636 0.3968 33004TIP3 H155586 5.746 10.519 3.130 0.5539 0.0021 -0.1637 33004TIP3 H255587 5.842 10.413 3.179 -1.2210 -0.3662 2.7625 33005TIP3 OH255588 0.924 9.631 10.854 0.0987 -0.1034 0.1428 33005TIP3 H155589 0.956 9.583 10.778 1.0220 0.6205 0.0544 33005TIP3 H255590 0.830 9.615 10.855 0.4145 -2.3016 0.3985 33006TIP3 OH255591 6.859 7.313 1.517 -0.8065 0.0367 0.4902 33006TIP3 H155592 6.809 7.322 1.436 -1.1741 -3.1570 0.2207 33006TIP3 H255593 6.949 7.296 1.488 -0.1077 2.6041 0.9152 33007TIP3 OH255594 6.022 11.614 2.855 0.0204 -0.3696 0.3236 33007TIP3 H155595 5.938 11.572 2.871 -0.0055 -0.7406 -0.7091 33007TIP3 H255596 6.066 11.612 2.940 -0.7849 -0.6602 0.7528 33008TIP3 OH255597 3.038 4.564 11.502 0.0733 -0.5127 -0.2770 33008TIP3 H155598 3.120 4.532 11.462 0.4732 -0.7953 0.7336 33008TIP3 H255599 2.971 4.546 11.436 0.9245 0.4339 -1.4527 33009TIP3 OH255600 7.504 9.077 3.764 -0.1555 0.4675 -0.3274 33009TIP3 H155601 7.501 9.162 3.808 -1.9948 -0.0776 0.7191 33009TIP3 H255602 7.420 9.071 3.718 0.6943 -0.0483 -1.8719 33010TIP3 OH255603 5.789 0.170 10.314 0.4723 0.0340 -0.2176 33010TIP3 H155604 5.871 0.218 10.302 0.6588 -0.3761 -0.6286 33010TIP3 H255605 5.805 0.084 10.274 -1.5759 1.3685 -4.5776 33011TIP3 OH255606 5.586 1.522 1.131 -0.3677 -0.3567 -0.1208 33011TIP3 H155607 5.665 1.532 1.185 -0.5903 -2.4769 0.6860 33011TIP3 H255608 5.549 1.438 1.158 -2.3858 0.1281 -1.1877 33012TIP3 OH255609 4.591 10.226 2.486 0.5445 -0.8547 0.2400 33012TIP3 H155610 4.597 10.316 2.515 -0.8018 -0.7103 0.1390 33012TIP3 H255611 4.672 10.185 2.517 0.8222 0.1895 0.9429 33013TIP3 OH255612 1.262 10.579 3.169 0.0553 0.2512 0.1097 33013TIP3 H155613 1.263 10.670 3.198 0.8819 0.1913 0.2934 33013TIP3 H255614 1.261 10.528 3.250 1.4601 0.0894 0.0411 33014TIP3 OH255615 9.250 0.227 4.410 0.2413 -0.0865 -0.3730 33014TIP3 H155616 9.300 0.211 4.330 1.0831 -1.7720 0.4363 33014TIP3 H255617 9.267 0.150 4.465 -2.5850 -0.3642 0.2893 33015TIP3 OH255618 2.370 11.294 1.488 0.0858 -0.1055 -0.1177 33015TIP3 H155619 2.388 11.209 1.528 0.9369 -0.0237 -0.2940 33015TIP3 H255620 2.320 11.274 1.409 -0.9180 -0.3245 0.5578 33016TIP3 OH255621 0.512 6.574 5.017 0.2923 -0.3481 -0.1626 33016TIP3 H155622 0.503 6.504 4.952 -0.0007 -1.9207 1.4639 33016TIP3 H255623 0.581 6.543 5.076 1.2875 1.5183 -0.2746 33017TIP3 OH255624 2.888 0.308 3.526 -0.4663 0.2015 0.5118 33017TIP3 H155625 2.811 0.313 3.469 0.9229 0.5988 -1.4549 33017TIP3 H255626 2.892 0.216 3.552 -0.3823 -0.3333 -1.2315 33018TIP3 OH255627 0.382 1.761 12.264 0.1749 -0.1731 0.0498 33018TIP3 H155628 0.421 1.843 12.294 0.4831 -0.1592 -0.3876 33018TIP3 H255629 0.452 1.696 12.270 0.0064 -0.3491 0.1417 33019TIP3 OH255630 8.006 8.705 3.833 0.2783 0.0765 -1.1202 33019TIP3 H155631 8.011 8.664 3.920 -1.5080 -1.1187 -1.5272 33019TIP3 H255632 7.978 8.795 3.850 -2.0329 -0.6895 -0.5028 33020TIP3 OH255633 2.422 11.424 11.458 -0.2543 0.6066 0.4166 33020TIP3 H155634 2.379 11.462 11.381 -0.5795 0.7557 0.6703 33020TIP3 H255635 2.408 11.330 11.449 0.5318 0.5349 -0.2018 33021TIP3 OH255636 2.351 3.097 12.832 0.4816 0.0136 0.1863 33021TIP3 H155637 2.356 3.083 12.737 2.4402 1.9622 -0.0806 33021TIP3 H255638 2.388 3.184 12.845 -1.4068 0.5537 2.5979 33022TIP3 OH255639 1.302 8.446 4.899 -0.3682 -0.3435 0.1128 33022TIP3 H155640 1.336 8.508 4.964 -0.9577 -0.0349 0.1353 33022TIP3 H255641 1.378 8.422 4.847 -0.0120 -0.0824 0.5039 33023TIP3 OH255642 8.835 3.559 0.274 0.4226 0.3342 -0.4010 33023TIP3 H155643 8.921 3.528 0.303 -0.1321 -0.1645 0.7873 33023TIP3 H255644 8.814 3.503 0.199 0.7850 -0.0773 -0.2039 33024TIP3 OH255645 1.870 3.364 2.954 -0.5766 0.5076 -0.0429 33024TIP3 H155646 1.949 3.384 2.903 0.4730 -0.1701 1.2430 33024TIP3 H255647 1.836 3.284 2.914 0.1647 0.0515 0.2141 33025TIP3 OH255648 4.986 4.357 1.847 0.2656 -0.6334 -0.5605 33025TIP3 H155649 4.914 4.355 1.784 1.5237 -0.5389 -2.0502 33025TIP3 H255650 4.945 4.335 1.931 -1.2240 -2.2029 -1.6385 33026TIP3 OH255651 1.841 5.432 4.493 0.4015 -0.6040 0.3976 33026TIP3 H155652 1.825 5.526 4.493 -1.8763 -0.8851 -1.4851 33026TIP3 H255653 1.794 5.399 4.570 1.1838 -0.2548 1.0453 33027TIP3 OH255654 10.308 0.046 1.963 -0.5688 -0.6193 0.0492 33027TIP3 H155655 10.344 0.010 1.882 -0.8493 -0.8997 0.0472 33027TIP3 H255656 10.379 0.098 2.000 -1.3179 1.9413 -1.8349 33028TIP3 OH255657 1.024 8.749 12.873 -0.5953 0.5783 -0.0740 33028TIP3 H155658 1.007 8.677 12.812 0.2297 0.0527 0.2943 33028TIP3 H255659 1.045 8.824 12.817 -1.1647 0.4547 -0.4581 33029TIP3 OH255660 1.785 10.493 11.002 0.3086 -0.2176 -0.6720 33029TIP3 H155661 1.726 10.537 10.941 -3.0516 -1.4867 1.3805 33029TIP3 H255662 1.737 10.416 11.031 3.0585 -1.4121 1.1549 33030TIP3 OH255663 0.174 8.542 2.006 -0.3180 1.0748 0.3260 33030TIP3 H155664 0.108 8.611 1.993 -0.9585 0.5472 0.7241 33030TIP3 H255665 0.125 8.460 1.996 0.5771 0.6571 -0.8484 33031TIP3 OH255666 4.448 8.605 0.625 0.0572 0.2316 -0.1269 33031TIP3 H155667 4.451 8.625 0.531 -1.0939 1.1755 0.0074 33031TIP3 H255668 4.438 8.510 0.629 2.2142 -0.0890 -0.8842 33032TIP3 OH255669 0.223 1.560 1.570 0.4072 0.1943 0.5737 33032TIP3 H155670 0.205 1.552 1.476 -0.3713 -1.2178 0.8148 33032TIP3 H255671 0.174 1.637 1.597 -0.2728 -0.0339 0.0198 33033TIP3 OH255672 7.025 1.367 10.620 0.4478 -0.0714 -0.1369 33033TIP3 H155673 7.059 1.313 10.549 -1.5037 0.0457 -1.2173 33033TIP3 H255674 6.981 1.440 10.576 -1.2830 -0.2809 1.1442 33034TIP3 OH255675 6.669 4.059 4.509 -0.3555 0.1246 -0.5036 33034TIP3 H155676 6.592 4.061 4.566 0.3218 0.8061 0.4214 33034TIP3 H255677 6.695 4.151 4.501 2.0993 -0.2699 1.6710 33035TIP3 OH255678 1.267 2.682 0.456 0.0253 0.5153 -0.0822 33035TIP3 H155679 1.276 2.598 0.502 -2.1293 0.3883 0.2144 33035TIP3 H255680 1.269 2.658 0.363 0.9912 0.3550 -0.0306 33036TIP3 OH255681 5.264 1.876 13.081 0.3899 -0.2961 -0.2776 33036TIP3 H155682 5.200 1.928 13.033 -0.5481 -0.7033 0.5169 33036TIP3 H255683 5.340 1.872 13.022 -0.5547 -0.3803 -1.5293 33037TIP3 OH255684 8.054 9.071 11.895 0.1481 -0.3977 -0.2307 33037TIP3 H155685 7.974 9.019 11.882 1.1506 -2.1050 0.0340 33037TIP3 H255686 8.108 9.017 11.953 1.0057 1.2707 0.5814 33038TIP3 OH255687 0.662 6.070 0.460 0.2077 -0.3520 0.2104 33038TIP3 H155688 0.599 6.005 0.489 -0.9188 -0.1583 -1.6744 33038TIP3 H255689 0.615 6.153 0.465 0.2296 -0.2195 -1.3200 33039TIP3 OH255690 1.362 3.749 0.082 0.3922 0.0918 0.0166 33039TIP3 H155691 1.301 3.748 0.156 -1.4356 -1.5165 -1.3847 33039TIP3 H255692 1.397 3.660 0.078 0.7473 0.2557 -0.8199 33040TIP3 OH255693 4.438 2.401 13.226 -0.2535 0.0816 -0.1975 33040TIP3 H155694 4.419 2.385 13.134 0.5437 0.1449 -0.3769 33040TIP3 H255695 4.352 2.414 13.266 -0.5298 1.7733 -1.2352 33041TIP3 OH255696 9.676 2.956 11.618 0.4976 -0.3129 0.2958 33041TIP3 H155697 9.687 2.935 11.711 0.1353 -1.9042 0.0066 33041TIP3 H255698 9.581 2.957 11.605 0.4725 1.6620 0.2821 33042TIP3 OH255699 11.444 7.747 3.067 0.3208 0.5195 0.1687 33042TIP3 H155700 11.444 7.652 3.081 1.0450 0.5109 0.1523 33042TIP3 H255701 11.390 7.759 2.989 -0.2409 0.1766 0.4988 33043TIP3 OH255702 7.112 11.176 4.821 0.1457 0.4286 -0.7006 33043TIP3 H155703 7.109 11.152 4.913 0.5627 0.1624 -0.7549 33043TIP3 H255704 7.034 11.136 4.782 0.1713 0.2249 -0.5394 33044TIP3 OH255705 11.110 1.179 1.435 -0.3933 0.0637 0.1473 33044TIP3 H155706 11.107 1.199 1.528 -1.4484 -1.5841 0.5082 33044TIP3 H255707 11.203 1.181 1.413 -0.0813 -0.1906 1.3815 33045TIP3 OH255708 7.903 0.707 12.703 -0.0301 -0.0181 0.1872 33045TIP3 H155709 7.851 0.779 12.666 -1.6895 -0.8720 0.7489 33045TIP3 H255710 7.851 0.677 12.778 -0.1394 -2.7335 -0.8709 33046TIP3 OH255711 7.973 0.061 3.990 0.3697 -0.5023 0.3882 33046TIP3 H155712 7.923 -0.001 4.042 -0.1514 -0.4510 -0.0507 33046TIP3 H255713 7.910 0.128 3.965 0.9293 0.2443 0.8995 33047TIP3 OH255714 1.437 6.526 0.995 -0.1271 0.0865 -0.3327 33047TIP3 H155715 1.386 6.596 0.955 0.1651 0.4718 -0.0469 33047TIP3 H255716 1.376 6.454 1.006 -0.8119 0.7915 0.6810 33048TIP3 OH255717 0.657 0.281 4.889 -0.0451 -0.1749 -0.2044 33048TIP3 H155718 0.674 0.349 4.954 1.3566 0.9238 -1.6046 33048TIP3 H255719 0.592 0.320 4.831 -0.4484 -0.6854 -0.0942 33049TIP3 OH255720 10.800 8.809 4.810 -0.6535 -0.5534 0.4941 33049TIP3 H155721 10.801 8.863 4.890 -0.7586 -0.0808 0.1829 33049TIP3 H255722 10.825 8.722 4.840 -2.8706 -0.9371 1.4263 33050TIP3 OH255723 1.003 11.508 1.679 -0.5881 0.1359 0.7494 33050TIP3 H155724 1.068 11.448 1.643 -0.9937 0.7543 -1.1528 33050TIP3 H255725 1.049 11.557 1.747 0.1862 -1.1965 1.2144 33051TIP3 OH255726 5.345 4.375 0.607 0.4985 0.6248 -0.2005 33051TIP3 H155727 5.315 4.454 0.562 -0.9197 0.5757 0.5954 33051TIP3 H255728 5.273 4.352 0.666 1.8845 0.1298 1.3823 33052TIP3 OH255729 7.361 6.103 4.579 0.2277 -0.0490 0.3387 33052TIP3 H155730 7.324 6.125 4.664 1.9109 -0.0075 1.0974 33052TIP3 H255731 7.450 6.072 4.598 0.7254 0.1686 -1.4121 33053TIP3 OH255732 3.405 2.253 11.171 -0.2536 -0.3352 -0.3771 33053TIP3 H155733 3.423 2.178 11.115 0.3069 -0.6383 0.1995 33053TIP3 H255734 3.433 2.329 11.119 -0.9412 -0.4989 -1.0111 33054TIP3 OH255735 9.966 3.194 12.969 0.1214 -0.1969 -0.3223 33054TIP3 H155736 9.916 3.125 13.014 -0.2560 -0.5866 -1.3231 33054TIP3 H255737 10.021 3.147 12.906 -0.7172 0.4506 -1.5739 33055TIP3 OH255738 6.912 7.226 4.003 0.2006 -0.4378 -0.1564 33055TIP3 H155739 6.877 7.246 3.916 -0.7752 0.8602 0.5019 33055TIP3 H255740 6.843 7.251 4.063 1.2487 -0.3525 1.0532 33056TIP3 OH255741 8.029 8.697 3.574 0.1177 0.0841 -0.6903 33056TIP3 H155742 7.987 8.782 3.564 -0.8451 -0.2124 0.5620 33056TIP3 H255743 8.020 8.677 3.667 -0.2560 -1.6617 -1.0665 33057TIP3 OH255744 6.339 6.079 0.550 0.0433 0.3391 -0.6838 33057TIP3 H155745 6.280 6.041 0.485 -0.0889 -0.2980 -0.1979 33057TIP3 H255746 6.327 6.025 0.628 0.5496 0.8058 -0.2764 33058TIP3 OH255747 10.820 5.728 1.730 -0.3991 0.6948 0.3358 33058TIP3 H155748 10.771 5.646 1.727 -1.2591 1.2042 0.1741 33058TIP3 H255749 10.877 5.725 1.653 -3.4536 2.0505 -2.2127 33059TIP3 OH255750 10.295 2.795 4.364 -0.5929 -0.3481 -0.3439 33059TIP3 H155751 10.386 2.824 4.355 -0.7804 0.0751 -0.9191 33059TIP3 H255752 10.279 2.741 4.287 -0.9729 -0.0328 -0.4870 33060TIP3 OH255753 8.277 6.591 0.767 -0.0619 -0.7374 0.0431 33060TIP3 H155754 8.312 6.532 0.701 -0.2060 -0.4821 -0.2638 33060TIP3 H255755 8.353 6.633 0.806 0.0388 -1.0858 0.2281 33061TIP3 OH255756 7.344 2.361 11.630 0.0790 -0.1441 0.1079 33061TIP3 H155757 7.276 2.303 11.596 -0.0200 -1.0737 1.8234 33061TIP3 H255758 7.425 2.311 11.619 0.3994 0.5589 -0.9913 33062TIP3 OH255759 2.627 10.595 10.365 -0.3697 0.0707 0.1821 33062TIP3 H155760 2.577 10.635 10.294 -1.2309 -1.5611 -0.1663 33062TIP3 H255761 2.688 10.663 10.392 0.0955 0.6842 -2.2089 33063TIP3 OH255762 8.460 8.872 9.939 -0.4371 0.7660 -0.8959 33063TIP3 H155763 8.447 8.964 9.916 0.0459 1.5744 1.7369 33063TIP3 H255764 8.547 8.869 9.978 -0.4367 -0.8333 -0.9413 33064TIP3 OH255765 4.411 3.649 10.406 -0.2461 -0.5215 0.3643 33064TIP3 H155766 4.388 3.730 10.361 1.4339 0.7544 1.6635 33064TIP3 H255767 4.347 3.585 10.375 -1.8870 1.3900 -0.3854 33065TIP3 OH255768 7.294 1.027 2.667 -0.3127 -0.5817 0.1580 33065TIP3 H155769 7.287 1.037 2.572 -1.7004 -0.6950 0.2274 33065TIP3 H255770 7.220 1.077 2.701 0.6525 0.1624 1.2408 33066TIP3 OH255771 3.296 5.578 3.509 0.0996 -0.2665 -0.2705 33066TIP3 H155772 3.386 5.582 3.477 0.4131 0.3036 0.6333 33066TIP3 H255773 3.242 5.596 3.432 0.6314 -2.8239 -1.3218 33067TIP3 OH255774 8.281 2.903 4.080 0.4343 0.2593 0.2295 33067TIP3 H155775 8.349 2.903 4.013 0.9707 -1.7221 0.6863 33067TIP3 H255776 8.319 2.952 4.153 1.1201 -0.2440 0.2208 33068TIP3 OH255777 2.032 6.012 11.840 0.1278 0.3760 0.4681 33068TIP3 H155778 2.117 5.969 11.851 -0.0948 0.1823 1.5318 33068TIP3 H255779 2.029 6.079 11.908 -0.4452 0.5846 0.2468 33069TIP3 OH255780 3.353 1.185 0.205 -0.0450 -0.6322 -0.2997 33069TIP3 H155781 3.357 1.275 0.173 -0.8701 -0.1729 0.8153 33069TIP3 H255782 3.418 1.183 0.276 -0.4690 -0.7306 0.0888 33070TIP3 OH255783 2.356 4.251 2.170 -0.2030 -0.1438 0.0064 33070TIP3 H155784 2.423 4.214 2.227 2.0846 1.2411 -1.5926 33070TIP3 H255785 2.321 4.176 2.122 1.3316 -0.7734 -0.2016 33071TIP3 OH255786 3.759 3.676 1.336 -0.4839 0.0709 -0.5129 33071TIP3 H155787 3.712 3.633 1.264 -0.6730 -1.2727 0.3855 33071TIP3 H255788 3.698 3.742 1.368 -0.0662 1.3042 -2.1267 33072TIP3 OH255789 11.528 3.598 12.446 -0.5226 -0.0502 -0.3508 33072TIP3 H155790 11.484 3.515 12.464 -1.9672 1.0232 1.4105 33072TIP3 H255791 11.613 3.590 12.489 0.6453 -1.6795 -2.7425 33073TIP3 OH255792 7.623 3.277 12.789 0.0914 0.3869 -0.2922 33073TIP3 H155793 7.611 3.182 12.781 0.5913 0.2888 0.1270 33073TIP3 H255794 7.710 3.294 12.754 -0.7520 0.9726 -2.2997 33074TIP3 OH255795 9.431 2.983 13.528 -0.5164 -0.1266 -0.5799 33074TIP3 H155796 9.343 3.006 13.556 -0.0195 0.2107 0.7743 33074TIP3 H255797 9.421 2.897 13.488 -1.3334 -0.5222 0.4152 33075TIP3 OH255798 11.010 1.240 3.781 0.4185 -0.3791 -0.3022 33075TIP3 H155799 11.105 1.247 3.768 0.7536 -0.8519 1.5022 33075TIP3 H255800 10.989 1.150 3.754 0.4751 -0.2549 -0.7591 33076TIP3 OH255801 8.774 0.821 11.000 0.2345 -0.2126 -0.0955 33076TIP3 H155802 8.797 0.761 10.930 -0.8376 0.4693 -1.0792 33076TIP3 H255803 8.806 0.907 10.971 1.1168 -0.1532 0.9616 33077TIP3 OH255804 4.166 3.834 4.474 -0.1668 0.3456 -0.0420 33077TIP3 H155805 4.168 3.875 4.387 -3.0969 -0.6433 -0.6907 33077TIP3 H255806 4.143 3.906 4.533 -3.0965 0.2166 -0.8671 33078TIP3 OH255807 10.435 3.492 13.464 0.1492 0.2772 0.2266 33078TIP3 H155808 10.425 3.481 13.369 1.0296 1.6558 -0.0466 33078TIP3 H255809 10.519 3.452 13.484 0.1159 0.2878 0.3889 33079TIP3 OH255810 7.471 8.662 0.103 -0.1744 0.0370 -0.3225 33079TIP3 H155811 7.486 8.614 0.021 0.0989 -0.1934 -0.1405 33079TIP3 H255812 7.508 8.605 0.171 1.2313 1.0371 -0.2230 33080TIP3 OH255813 3.819 5.934 3.304 0.1032 0.1230 -0.0572 33080TIP3 H155814 3.746 5.928 3.243 0.3905 1.7963 -0.6182 33080TIP3 H255815 3.779 5.962 3.387 0.0973 1.2587 -0.4219 33081TIP3 OH255816 10.138 2.367 13.095 0.3630 -0.2873 0.4381 33081TIP3 H155817 10.056 2.371 13.047 0.7902 0.1889 -0.2707 33081TIP3 H255818 10.206 2.367 13.027 1.0885 2.6417 0.9975 33082TIP3 OH255819 1.562 6.003 12.738 0.1917 -0.1224 -0.1189 33082TIP3 H155820 1.510 5.945 12.794 -0.0834 -1.7877 -1.9762 33082TIP3 H255821 1.497 6.040 12.677 0.7704 0.0399 -0.6401 33083TIP3 OH255822 1.915 7.030 8.725 -0.2005 0.3697 -0.1345 33083TIP3 H155823 1.861 6.953 8.742 -0.8531 1.0433 0.9392 33083TIP3 H255824 1.911 7.042 8.630 1.4242 -1.9728 -0.5886 33084TIP3 OH255825 4.586 7.140 0.220 0.1494 0.4960 0.2739 33084TIP3 H155826 4.681 7.145 0.230 0.4877 0.4868 -2.2093 33084TIP3 H255827 4.564 7.216 0.166 -1.4100 0.9886 1.5494 33085TIP3 OH255828 9.909 6.897 12.111 -0.2409 -0.0690 -0.3030 33085TIP3 H155829 9.925 6.803 12.112 -0.9511 -0.2441 -1.7084 33085TIP3 H255830 9.959 6.929 12.036 0.2594 0.7380 0.3576 33086TIP3 OH255831 4.538 3.605 2.029 0.1362 -0.2807 -0.7445 33086TIP3 H155832 4.496 3.522 2.006 -0.9252 0.4312 -1.4323 33086TIP3 H255833 4.620 3.579 2.071 -0.2348 -1.6776 -0.8375 33087TIP3 OH255834 6.328 10.497 0.136 0.3778 -0.7113 -0.8170 33087TIP3 H155835 6.245 10.452 0.119 0.6555 -1.9427 0.8563 33087TIP3 H255836 6.390 10.457 0.074 0.1792 -1.2761 -0.6587 33088TIP3 OH255837 1.557 1.504 2.037 -0.5986 -0.2323 -0.2872 33088TIP3 H155838 1.473 1.466 2.065 -0.7733 -1.1565 -1.9468 33088TIP3 H255839 1.568 1.581 2.093 -2.5660 -0.0834 -0.0206 33089TIP3 OH255840 4.728 3.226 2.144 0.7103 0.0589 -0.3882 33089TIP3 H155841 4.748 3.141 2.184 0.2695 -0.1750 -0.6498 33089TIP3 H255842 4.717 3.206 2.051 -1.9476 -0.0749 -0.1171 33090TIP3 OH255843 6.099 6.576 2.417 -0.1464 0.0971 -0.6379 33090TIP3 H155844 6.190 6.579 2.446 -0.3547 -0.7988 0.1606 33090TIP3 H255845 6.103 6.547 2.326 0.3775 0.1717 -0.6367 33091TIP3 OH255846 0.939 6.374 12.262 0.1083 -0.0928 0.6774 33091TIP3 H155847 0.944 6.283 12.292 -0.3406 0.1860 1.6182 33091TIP3 H255848 0.870 6.373 12.195 -0.8965 -0.1989 1.6794 33092TIP3 OH255849 6.245 3.506 13.260 0.0154 0.4262 0.0946 33092TIP3 H155850 6.236 3.414 13.284 -0.1753 0.0336 -1.3978 33092TIP3 H255851 6.160 3.529 13.222 0.5316 0.7985 -0.8631 33093TIP3 OH255852 2.919 3.303 1.269 -0.1081 -0.4233 -0.7642 33093TIP3 H155853 2.953 3.338 1.352 1.4949 -1.2695 -1.0297 33093TIP3 H255854 2.913 3.379 1.212 1.0644 -0.1902 -0.6026 33094TIP3 OH255855 8.840 1.119 12.871 0.1140 -0.2334 0.5714 33094TIP3 H155856 8.808 1.128 12.782 -0.9437 0.6051 1.0112 33094TIP3 H255857 8.898 1.044 12.869 1.1824 0.5861 -1.1241 33095TIP3 OH255858 8.254 6.802 3.817 -0.1493 0.0081 -0.4496 33095TIP3 H155859 8.175 6.751 3.802 -0.6225 0.9372 -1.1960 33095TIP3 H255860 8.282 6.831 3.730 1.4653 -0.9388 -0.2873 33096TIP3 OH255861 9.239 6.220 10.834 0.0449 -0.0310 -0.2610 33096TIP3 H155862 9.277 6.145 10.789 1.3825 0.1941 0.4652 33096TIP3 H255863 9.311 6.282 10.844 -0.6261 0.6324 0.6662 33097TIP3 OH255864 11.236 7.821 12.036 0.2484 0.0564 0.2296 33097TIP3 H155865 11.304 7.878 12.073 -0.6452 0.4477 1.3212 33097TIP3 H255866 11.261 7.812 11.944 2.0183 -0.1865 0.6987 33098TIP3 OH255867 7.060 1.785 1.908 -0.1846 -0.2367 0.3708 33098TIP3 H155868 7.009 1.737 1.973 0.0823 -0.1709 0.6325 33098TIP3 H255869 6.997 1.843 1.865 -0.4620 -0.6590 0.2092 33099TIP3 OH255870 3.426 2.112 4.090 -0.2044 0.4004 -0.0675 33099TIP3 H155871 3.433 2.058 4.011 2.3582 -2.0008 1.5795 33099TIP3 H255872 3.505 2.166 4.089 -0.3618 0.6492 0.6121 33100TIP3 OH255873 4.992 0.649 1.098 0.6441 -0.7194 -0.2212 33100TIP3 H155874 5.078 0.611 1.077 0.9509 -0.7294 0.9771 33100TIP3 H255875 4.975 0.622 1.188 0.1381 0.6507 0.1248 33101TIP3 OH255876 1.691 10.135 11.465 0.9308 0.2037 -0.3186 33101TIP3 H155877 1.623 10.200 11.449 0.9140 -0.1124 -1.6549 33101TIP3 H255878 1.701 10.089 11.381 2.0775 -0.4288 0.1351 33102TIP3 OH255879 5.112 10.182 10.647 -0.6197 0.2665 -0.3953 33102TIP3 H155880 5.191 10.160 10.597 0.3532 -1.0298 1.5784 33102TIP3 H255881 5.128 10.271 10.679 -0.0580 0.1205 -0.2478 33103TIP3 OH255882 1.590 8.356 2.571 -0.4604 1.0529 0.4800 33103TIP3 H155883 1.557 8.332 2.657 -0.9529 1.8827 0.5393 33103TIP3 H255884 1.613 8.449 2.579 0.6431 0.8390 0.0552 33104TIP3 OH255885 7.795 3.787 1.316 0.5278 -0.3524 0.4010 33104TIP3 H155886 7.793 3.762 1.223 0.8351 -1.7758 0.7484 33104TIP3 H255887 7.820 3.879 1.315 0.5485 -0.3444 -0.9306 33105TIP3 OH255888 5.705 9.815 13.303 -0.1930 -0.1550 0.3873 33105TIP3 H155889 5.709 9.721 13.284 0.2243 0.1313 -1.1217 33105TIP3 H255890 5.635 9.824 13.367 1.6354 -1.7991 2.8354 33106TIP3 OH255891 8.171 9.347 11.084 -0.0524 -0.7063 -0.5845 33106TIP3 H155892 8.091 9.400 11.092 -0.0886 -0.9213 0.8680 33106TIP3 H255893 8.214 9.380 11.006 -0.9526 0.2648 -0.6961 33107TIP3 OH255894 4.013 4.598 13.529 -0.0344 0.3058 -0.1445 33107TIP3 H155895 4.015 4.574 13.622 -1.1853 0.0834 -0.1637 33107TIP3 H255896 4.085 4.548 13.490 -0.3999 -0.6803 0.3915 33108TIP3 OH255897 4.621 10.859 4.496 -0.1148 -0.0974 0.3185 33108TIP3 H155898 4.622 10.767 4.468 -0.8010 -0.5310 1.6477 33108TIP3 H255899 4.555 10.863 4.565 0.9037 1.0992 1.2767 33109TIP3 OH255900 5.649 9.205 4.571 -0.3606 -0.0624 0.5227 33109TIP3 H155901 5.717 9.167 4.627 0.2063 -1.7957 -1.2026 33109TIP3 H255902 5.691 9.215 4.486 -1.7818 0.4476 -0.1523 33110TIP3 OH255903 9.596 2.131 9.551 0.2938 -0.2953 0.2924 33110TIP3 H155904 9.550 2.138 9.468 -0.1225 0.6313 0.5915 33110TIP3 H255905 9.616 2.221 9.576 3.3343 -0.6836 -0.3828 33111TIP3 OH255906 6.168 4.909 1.701 0.1923 0.2868 -0.0440 33111TIP3 H155907 6.147 4.998 1.730 1.2941 0.0398 1.6350 33111TIP3 H255908 6.211 4.921 1.617 -0.9378 1.2223 -0.5132 33112TIP3 OH255909 6.777 1.480 4.450 0.4386 -0.3674 0.1976 33112TIP3 H155910 6.812 1.440 4.529 -2.0742 -0.0606 1.5556 33112TIP3 H255911 6.774 1.574 4.469 0.4354 -0.2191 -0.5124 33113TIP3 OH255912 4.156 8.890 4.266 0.0501 -0.6760 0.2660 33113TIP3 H155913 4.222 8.955 4.289 0.5844 -1.6088 1.5562 33113TIP3 H255914 4.165 8.878 4.171 0.7600 0.2440 0.2089 33114TIP3 OH255915 6.394 10.421 4.019 0.5241 0.0633 0.1689 33114TIP3 H155916 6.357 10.450 4.102 -0.4758 -2.1597 0.5498 33114TIP3 H255917 6.322 10.427 3.957 0.3872 -1.2399 0.1852 33115TIP3 OH255918 8.487 7.214 0.419 -0.4137 -0.2157 -0.0681 33115TIP3 H155919 8.393 7.198 0.430 -0.4026 0.0806 0.5079 33115TIP3 H255920 8.505 7.189 0.328 -1.1243 0.0834 -0.3002 33116TIP3 OH255921 7.099 8.009 8.887 -0.3467 -0.5016 0.0536 33116TIP3 H155922 7.066 8.089 8.928 1.5903 1.6660 -2.2826 33116TIP3 H255923 7.054 7.938 8.932 -2.6267 1.9121 1.8409 33117TIP3 OH255924 1.534 1.053 0.511 0.0538 -0.2386 -0.7692 33117TIP3 H155925 1.550 1.073 0.603 1.8970 0.1808 -1.1405 33117TIP3 H255926 1.596 1.107 0.463 -1.1549 -0.1313 -2.3149 33118TIP3 OH255927 2.399 11.466 5.524 0.2683 0.5651 0.0131 33118TIP3 H155928 2.410 11.372 5.541 -2.6883 0.1151 -0.0881 33118TIP3 H255929 2.327 11.471 5.461 -0.7256 2.9642 1.2244 33119TIP3 OH255930 1.135 9.892 13.227 -0.1336 -0.1825 0.6684 33119TIP3 H155931 1.183 9.812 13.208 -0.1670 -0.9041 3.3718 33119TIP3 H255932 1.203 9.959 13.236 -0.1027 0.1733 -1.5028 33120TIP3 OH255933 3.426 4.516 2.995 0.6405 -0.3112 0.0459 33120TIP3 H155934 3.346 4.471 2.968 0.5605 -1.1895 1.6430 33120TIP3 H255935 3.484 4.510 2.920 -0.3359 -0.7710 -0.6883 33121TIP3 OH255936 3.758 6.438 11.119 -0.2466 0.5107 0.0728 33121TIP3 H155937 3.727 6.374 11.054 -2.7747 1.0257 0.6679 33121TIP3 H255938 3.809 6.500 11.068 -0.7435 -0.0328 -1.1380 33122TIP3 OH255939 2.131 4.431 4.081 -0.1104 -0.5366 0.1480 33122TIP3 H155940 2.062 4.373 4.112 0.1866 -0.8767 0.1839 33122TIP3 H255941 2.106 4.517 4.114 -0.6867 -0.5965 -0.1174 33123TIP3 OH255942 4.036 10.409 11.212 0.2868 0.2108 -0.3421 33123TIP3 H155943 4.023 10.484 11.154 -1.6313 0.1614 -0.0427 33123TIP3 H255944 4.034 10.333 11.154 0.1376 0.2682 -0.4118 33124TIP3 OH255945 2.365 9.152 13.284 0.5175 0.4160 -0.0699 33124TIP3 H155946 2.307 9.149 13.208 -1.0236 0.6058 1.0522 33124TIP3 H255947 2.363 9.243 13.313 1.2502 0.3875 0.1031 33125TIP3 OH255948 6.450 2.622 13.357 0.1576 -0.0894 -0.3659 33125TIP3 H155949 6.492 2.554 13.410 0.8958 -0.6367 -1.6298 33125TIP3 H255950 6.518 2.687 13.343 0.2548 -0.4132 -1.4386 33126TIP3 OH255951 1.894 10.404 2.996 -0.1998 -0.5057 -0.3145 33126TIP3 H155952 1.818 10.460 2.983 -0.6458 -0.9972 0.1460 33126TIP3 H255953 1.939 10.404 2.911 -1.2259 -0.9739 -0.8716 33127TIP3 OH255954 8.077 9.449 10.224 0.1733 -0.3127 0.2896 33127TIP3 H155955 8.021 9.373 10.210 -0.1597 -0.2643 1.3109 33127TIP3 H255956 8.041 9.516 10.165 -0.5014 -0.4548 0.5345 33128TIP3 OH255957 5.987 9.053 13.292 -0.0480 -0.2528 -0.4352 33128TIP3 H155958 6.037 9.061 13.373 -1.6450 -0.0976 0.5769 33128TIP3 H255959 5.908 9.105 13.307 -0.4073 -0.2554 -2.0886 33129TIP3 OH255960 8.882 7.488 2.340 0.0360 0.3446 0.2619 33129TIP3 H155961 8.872 7.446 2.425 2.7439 0.5646 0.7648 33129TIP3 H255962 8.884 7.416 2.277 1.4127 -0.0925 0.7763 33130TIP3 OH255963 4.024 6.733 0.100 0.5261 -0.3983 -0.6417 33130TIP3 H155964 4.086 6.682 0.048 1.8272 0.8964 -0.4228 33130TIP3 H255965 4.075 6.807 0.133 -1.0938 0.6064 -0.2688 33131TIP3 OH255966 0.053 7.247 10.200 -0.7372 0.3364 0.2907 33131TIP3 H155967 0.098 7.188 10.261 0.6439 1.3078 0.2408 33131TIP3 H255968 0.088 7.223 10.114 -2.8416 -1.1841 -0.2349 33132TIP3 OH255969 3.327 1.736 0.330 -0.0458 -0.4243 -0.2035 33132TIP3 H155970 3.402 1.677 0.333 0.1918 -0.1289 -0.3507 33132TIP3 H255971 3.364 1.822 0.314 -0.3585 -0.1651 0.4057 33133TIP3 OH255972 0.948 1.094 0.136 0.0476 -0.3133 0.5085 33133TIP3 H155973 0.977 1.130 0.052 1.0349 -1.0892 0.5023 33133TIP3 H255974 1.029 1.080 0.185 -0.5272 0.4962 1.7613 33134TIP3 OH255975 6.918 11.391 5.376 -0.3342 -0.4175 0.5386 33134TIP3 H155976 6.960 11.451 5.314 0.3688 -0.4638 0.9570 33134TIP3 H255977 6.827 11.418 5.378 -0.0946 0.4198 0.4637 33135TIP3 OH255978 5.256 11.125 10.240 -0.5180 -0.2458 -0.4826 33135TIP3 H155979 5.206 11.188 10.293 1.6186 0.1746 1.1605 33135TIP3 H255980 5.296 11.066 10.303 0.0734 -1.3229 -1.8144 33136TIP3 OH255981 6.812 9.545 9.590 0.2205 -0.1868 -0.1774 33136TIP3 H155982 6.903 9.529 9.616 0.2381 0.4766 0.2035 33136TIP3 H255983 6.795 9.482 9.521 0.4102 -1.5135 0.9557 33137TIP3 OH255984 8.556 1.636 11.404 0.1562 0.3761 -0.2173 33137TIP3 H155985 8.646 1.668 11.404 -0.4640 2.3503 1.0623 33137TIP3 H255986 8.536 1.619 11.312 1.7599 0.0213 -0.5395 33138TIP3 OH255987 7.702 10.212 12.263 -0.1083 0.2706 -0.4417 33138TIP3 H155988 7.660 10.222 12.349 -0.2902 -0.7225 -0.4005 33138TIP3 H255989 7.676 10.290 12.215 0.4037 1.0893 0.5703 33139TIP3 OH255990 5.523 9.032 13.160 0.3658 0.5274 -0.5087 33139TIP3 H155991 5.480 9.094 13.219 -1.1305 0.0612 -1.0626 33139TIP3 H255992 5.564 8.968 13.217 0.6521 1.1832 0.0383 33140TIP3 OH255993 5.743 10.364 2.114 0.7913 0.1260 0.4518 33140TIP3 H155994 5.746 10.322 2.200 0.0381 -1.8184 -0.3977 33140TIP3 H255995 5.659 10.336 2.077 1.4458 0.2581 -1.2304 33141TIP3 OH255996 4.300 6.450 9.345 0.5300 0.4248 -0.8287 33141TIP3 H155997 4.328 6.527 9.395 1.2856 0.9684 -2.0322 33141TIP3 H255998 4.306 6.478 9.254 -1.0157 -0.4772 -1.2323 33142TIP3 OH255999 10.500 7.472 0.015 0.0764 -0.2911 -0.5610 33142TIP3 H156000 10.451 7.524 0.079 -0.5487 -1.2156 -0.2722 33142TIP3 H256001 10.567 7.427 0.067 0.9119 0.5588 -0.8771 33143TIP3 OH256002 9.605 6.059 9.673 -0.2567 0.0562 0.5542 33143TIP3 H156003 9.677 6.109 9.711 -0.7230 0.3754 1.0321 33143TIP3 H256004 9.569 6.117 9.606 1.4179 -1.0196 -1.4037 33144TIP3 OH256005 6.787 8.162 12.336 -0.0979 -0.0126 0.2593 33144TIP3 H156006 6.702 8.145 12.296 -0.2253 1.9606 -0.4366 33144TIP3 H256007 6.775 8.244 12.383 1.8118 1.2511 -1.2673 33145TIP3 OH256008 1.532 7.615 9.924 0.3744 -0.0179 0.1174 33145TIP3 H156009 1.592 7.570 9.984 -0.5239 -2.7998 -0.9344 33145TIP3 H256010 1.554 7.582 9.838 -1.4335 0.3411 -0.5266 33146TIP3 OH256011 7.822 7.210 4.405 -0.4267 -0.1397 0.1587 33146TIP3 H156012 7.918 7.205 4.405 -0.4650 -1.9538 1.8059 33146TIP3 H256013 7.802 7.281 4.465 -0.1352 0.3539 -0.3139 33147TIP3 OH256014 8.142 1.146 4.412 0.1470 0.4576 -0.1915 33147TIP3 H156015 8.189 1.227 4.393 -0.6543 1.0296 0.2230 33147TIP3 H256016 8.134 1.144 4.507 -2.4043 1.3958 -0.3386 33148TIP3 OH256017 10.935 10.939 2.443 0.8160 -0.4821 0.4059 33148TIP3 H156018 10.891 10.899 2.519 -2.2248 1.9588 0.1437 33148TIP3 H256019 11.013 10.981 2.480 -0.9464 1.2293 2.4393 33149TIP3 OH256020 6.434 5.517 1.699 0.7204 0.3562 -0.0258 33149TIP3 H156021 6.462 5.533 1.789 1.8369 0.5888 -0.4047 33149TIP3 H256022 6.493 5.570 1.646 -0.4031 0.8224 -0.8674 33150TIP3 OH256023 9.880 0.687 3.973 -0.4726 0.7775 -0.2265 33150TIP3 H156024 9.862 0.599 4.005 0.7398 0.7877 0.5125 33150TIP3 H256025 9.806 0.707 3.916 -0.8842 -0.6157 -0.2056 33151TIP3 OH256026 8.435 3.341 0.852 -0.1503 -0.5953 0.0996 33151TIP3 H156027 8.501 3.305 0.911 0.8780 0.6241 -0.2483 33151TIP3 H256028 8.483 3.361 0.772 -0.7415 1.0519 0.1117 33152TIP3 OH256029 0.131 7.244 1.208 0.4032 0.0341 0.5967 33152TIP3 H156030 0.185 7.320 1.227 1.9116 -0.5480 -1.0182 33152TIP3 H256031 0.187 7.188 1.153 -1.1870 -1.5164 0.4532 33153TIP3 OH256032 3.220 4.033 10.409 -0.8256 0.3266 -0.1485 33153TIP3 H156033 3.308 4.045 10.444 -0.0471 -3.4703 -0.3023 33153TIP3 H256034 3.220 4.080 10.326 1.4361 -0.3139 -0.5752 33154TIP3 OH256035 8.968 7.096 11.359 0.1815 -0.1284 -0.0233 33154TIP3 H156036 8.895 7.158 11.364 1.2374 1.1084 0.5371 33154TIP3 H256037 8.985 7.088 11.265 -0.0973 0.2801 -0.1149 33155TIP3 OH256038 5.678 4.175 2.665 0.1049 0.0741 -1.0290 33155TIP3 H156039 5.762 4.187 2.620 -0.2164 0.7295 -1.4718 33155TIP3 H256040 5.658 4.083 2.652 1.0855 -0.2528 -0.3327 33156TIP3 OH256041 2.083 4.384 10.531 -0.1646 -0.2227 0.6096 33156TIP3 H156042 2.135 4.433 10.467 -0.8342 0.3349 0.4788 33156TIP3 H256043 2.109 4.293 10.518 1.6642 0.1380 1.3671 33157TIP3 OH256044 10.492 5.963 13.529 0.4255 0.0244 -0.2845 33157TIP3 H156045 10.540 5.917 13.598 1.0613 1.5935 0.3570 33157TIP3 H256046 10.528 5.928 13.447 1.6363 0.1149 0.1913 33158TIP3 OH256047 4.898 1.034 3.975 0.2966 -0.6490 -0.2328 33158TIP3 H156048 4.951 1.028 4.055 -1.3264 -0.8770 0.8801 33158TIP3 H256049 4.859 0.948 3.965 0.3860 -0.5841 -1.2184 33159TIP3 OH256050 2.433 6.195 3.777 0.1489 -0.2100 -0.0028 33159TIP3 H156051 2.449 6.194 3.872 1.7637 2.2239 -0.1527 33159TIP3 H256052 2.408 6.106 3.756 1.4543 -1.2589 2.4523 33160TIP3 OH256053 3.458 7.698 13.315 -0.0546 0.1970 -0.7067 33160TIP3 H156054 3.468 7.700 13.220 -1.7014 0.7767 -0.8930 33160TIP3 H256055 3.483 7.786 13.344 2.5147 -0.5754 -0.3173 33161TIP3 OH256056 2.800 10.316 4.207 -0.1657 -0.4235 0.1603 33161TIP3 H156057 2.770 10.403 4.181 0.8039 0.1694 0.9575 33161TIP3 H256058 2.720 10.271 4.235 -0.6051 0.4360 0.3465 33162TIP3 OH256059 7.459 1.343 9.950 -0.1392 -0.1143 -0.6887 33162TIP3 H156060 7.396 1.394 10.001 1.4842 0.0756 1.2013 33162TIP3 H256061 7.540 1.346 10.000 0.8066 -2.2056 -1.9479 33163TIP3 OH256062 5.117 11.438 13.524 0.2440 -0.5164 -0.8506 33163TIP3 H156063 5.059 11.362 13.519 -0.0804 -0.2753 -0.7490 33163TIP3 H256064 5.060 11.514 13.512 0.6347 -0.3043 -1.4422 33164TIP3 OH256065 3.853 10.545 0.682 -0.3703 -0.3763 -0.7300 33164TIP3 H156066 3.793 10.620 0.684 0.4589 0.2848 0.5190 33164TIP3 H256067 3.931 10.578 0.638 -0.4842 -0.9040 -1.3408 33165TIP3 OH256068 3.003 11.481 3.302 -0.4369 0.1089 0.5904 33165TIP3 H156069 2.988 11.387 3.293 1.6925 -0.1626 -0.8233 33165TIP3 H256070 2.937 11.521 3.245 -0.2288 -0.6368 -0.2057 33166TIP3 OH256071 4.258 6.637 0.001 0.0242 -0.5965 1.1730 33166TIP3 H156072 4.276 6.572 0.069 -0.7843 -0.1270 1.8575 33166TIP3 H256073 4.344 6.671 -0.023 0.4921 -2.1000 0.5959 33167TIP3 OH256074 7.644 9.503 10.532 0.6377 -0.4479 0.3552 33167TIP3 H156075 7.710 9.452 10.484 -1.0203 0.1536 -2.8805 33167TIP3 H256076 7.625 9.451 10.610 2.9029 -2.0020 -0.0404 33168TIP3 OH256077 9.790 9.149 3.001 -0.4372 -0.2742 -0.3288 33168TIP3 H156078 9.812 9.063 2.966 1.4455 -0.1457 0.4038 33168TIP3 H256079 9.737 9.132 3.079 -0.4605 -0.7568 -0.4529 33169TIP3 OH256080 5.365 2.852 1.722 -0.5720 0.3693 -0.5956 33169TIP3 H156081 5.377 2.775 1.666 -0.2553 1.8321 -2.6572 33169TIP3 H256082 5.451 2.865 1.763 -0.7614 -0.6237 0.1646 33170TIP3 OH256083 1.520 2.773 0.627 -0.4328 0.3948 0.1838 33170TIP3 H156084 1.509 2.684 0.592 -0.6309 0.4799 0.0297 33170TIP3 H256085 1.605 2.802 0.592 -0.1405 0.0862 0.6234 33171TIP3 OH256086 5.559 5.987 3.247 0.2785 0.3083 -0.3512 33171TIP3 H156087 5.528 6.069 3.288 1.3314 0.4675 0.1821 33171TIP3 H256088 5.563 6.007 3.154 -0.9437 0.3641 -0.3993 33172TIP3 OH256089 5.170 0.919 2.195 -0.1034 0.5051 -0.0397 33172TIP3 H156090 5.163 0.862 2.271 2.1040 -2.7937 -2.0423 33172TIP3 H256091 5.079 0.945 2.177 -0.8595 0.0638 2.7017 33173TIP3 OH256092 1.205 4.307 13.269 -0.5559 -0.2076 0.4167 33173TIP3 H156093 1.114 4.335 13.267 0.0977 2.1382 0.2534 33173TIP3 H256094 1.211 4.237 13.204 -1.7245 1.4064 -1.5549 33174TIP3 OH256095 0.870 4.386 10.557 0.2559 0.2103 0.3580 33174TIP3 H156096 0.821 4.458 10.518 0.8960 0.7916 0.5826 33174TIP3 H256097 0.804 4.327 10.592 -0.2869 0.9520 0.6177 33175TIP3 OH256098 2.198 11.365 3.734 -0.0292 -0.4598 -1.0153 33175TIP3 H156099 2.246 11.281 3.727 0.0690 -0.7788 2.2479 33175TIP3 H256100 2.107 11.339 3.750 -0.0365 0.0432 -0.2174 33176TIP3 OH256101 6.096 10.289 4.719 0.0918 0.5177 -0.1976 33176TIP3 H156102 6.149 10.212 4.741 -2.5977 -2.6386 -3.4547 33176TIP3 H256103 6.034 10.298 4.791 -0.2071 -1.0796 -0.2237 33177TIP3 OH256104 0.834 9.995 10.954 0.7631 0.0524 0.1977 33177TIP3 H156105 0.792 10.080 10.944 -0.3903 -0.5308 -0.2212 33177TIP3 H256106 0.799 9.943 10.882 -2.2843 -2.1934 2.9997 33178TIP3 OH256107 6.885 9.896 3.625 -0.3776 0.0134 -0.0863 33178TIP3 H156108 6.807 9.844 3.644 0.2179 -1.1306 -0.6569 33178TIP3 H256109 6.951 9.831 3.602 0.2832 1.0469 -1.2023 33179TIP3 OH256110 8.902 8.134 0.916 0.3238 -0.8276 0.5562 33179TIP3 H156111 8.883 8.221 0.953 -0.6475 -0.6672 -0.2706 33179TIP3 H256112 8.842 8.075 0.961 0.9463 -1.0753 1.0779 33180TIP3 OH256113 11.078 1.675 3.506 0.3060 0.3370 -0.3262 33180TIP3 H156114 11.025 1.599 3.480 -0.8362 0.7835 0.6124 33180TIP3 H256115 11.149 1.638 3.557 0.0397 -0.1581 -0.3058 33181TIP3 OH256116 3.164 0.579 10.494 0.5631 0.3004 0.5657 33181TIP3 H156117 3.202 0.492 10.505 -2.0374 -1.1970 -1.1870 33181TIP3 H256118 3.100 0.586 10.565 -1.3468 -0.5768 -0.9728 33182TIP3 OH256119 8.916 8.178 2.636 0.0631 0.0606 -0.0753 33182TIP3 H156120 8.980 8.223 2.692 -0.0475 1.2830 -0.8917 33182TIP3 H256121 8.881 8.247 2.580 -2.7729 -0.3473 1.0209 33183TIP3 OH256122 10.209 10.675 9.430 -0.8539 0.4373 -0.0621 33183TIP3 H156123 10.258 10.724 9.496 0.1531 -0.6689 0.0432 33183TIP3 H256124 10.151 10.740 9.390 0.7049 1.8089 -0.1852 33184TIP3 OH256125 9.561 3.590 1.450 0.1577 -0.2444 0.2269 33184TIP3 H156126 9.513 3.672 1.447 -1.0987 -0.8134 2.6325 33184TIP3 H256127 9.635 3.608 1.509 1.0951 -0.2848 -0.9048 33185TIP3 OH256128 10.595 8.199 11.898 0.5320 0.3514 0.1709 33185TIP3 H156129 10.682 8.184 11.861 0.3146 -0.8506 0.0973 33185TIP3 H256130 10.538 8.138 11.851 -0.2383 0.6768 0.6564 33186TIP3 OH256131 9.965 0.187 13.266 -0.1333 0.3048 -0.0279 33186TIP3 H156132 9.932 0.099 13.249 1.4257 -0.1523 -0.8500 33186TIP3 H256133 10.025 0.177 13.339 -1.5046 1.0896 1.2797 33187TIP3 OH256134 1.552 10.102 1.317 -0.4038 -0.4821 -0.2594 33187TIP3 H156135 1.617 10.043 1.279 0.3434 0.4927 -0.5214 33187TIP3 H256136 1.468 10.070 1.282 -0.3594 -2.9724 1.6172 33188TIP3 OH256137 5.499 7.736 0.714 0.1540 -0.0205 1.0084 33188TIP3 H156138 5.509 7.814 0.770 0.4305 -0.3650 1.4459 33188TIP3 H256139 5.433 7.683 0.757 -1.5663 0.9061 -0.3749 33189TIP3 OH256140 1.696 6.783 12.887 0.0510 -0.0634 0.0996 33189TIP3 H156141 1.754 6.797 12.961 -0.1048 -0.5324 0.3173 33189TIP3 H256142 1.658 6.869 12.869 -0.9688 -0.1861 1.4601 33190TIP3 OH256143 3.295 11.210 12.104 -0.2557 0.2254 0.0770 33190TIP3 H156144 3.326 11.231 12.192 -1.1123 2.0741 -0.0079 33190TIP3 H256145 3.208 11.172 12.117 -0.6424 1.0717 0.0185 33191TIP3 OH256146 5.736 2.640 2.592 -0.2782 -0.1902 0.1047 33191TIP3 H156147 5.821 2.663 2.629 -0.6937 0.4503 0.6803 33191TIP3 H256148 5.683 2.719 2.603 -0.2494 0.2566 -2.4348 33192TIP3 OH256149 4.560 11.316 3.716 0.2912 0.0586 -0.2936 33192TIP3 H156150 4.486 11.352 3.667 -0.4278 -1.1230 -0.1098 33192TIP3 H256151 4.634 11.369 3.688 -0.5210 0.9346 -0.8802 33193TIP3 OH256152 3.473 6.713 4.339 0.1665 -0.3301 0.3567 33193TIP3 H156153 3.542 6.658 4.376 -0.6166 -1.0482 0.7803 33193TIP3 H256154 3.490 6.713 4.245 1.9175 1.1522 0.6049 33194TIP3 OH256155 3.405 10.543 0.224 0.1649 0.4699 -0.2261 33194TIP3 H156156 3.399 10.610 0.156 -0.8587 0.0380 -0.5809 33194TIP3 H256157 3.326 10.491 0.214 -0.1282 0.5251 1.4569 33195TIP3 OH256158 9.838 5.785 13.507 0.0797 -0.2757 -0.5213 33195TIP3 H156159 9.898 5.730 13.457 1.7774 -0.0437 1.1673 33195TIP3 H256160 9.888 5.865 13.524 -1.9964 1.4950 -2.1132 33196TIP3 OH256161 5.813 11.360 4.358 0.3844 0.1102 0.0284 33196TIP3 H156162 5.768 11.444 4.351 0.9977 0.5747 1.3011 33196TIP3 H256163 5.749 11.302 4.399 1.0652 0.9520 2.4809 33197TIP3 OH256164 10.885 3.320 13.340 -0.5917 0.5199 -0.2159 33197TIP3 H156165 10.891 3.407 13.378 0.8118 -0.9828 3.5444 33197TIP3 H256166 10.802 3.284 13.374 0.0092 -0.4027 0.3223 33198TIP3 OH256167 1.478 1.022 1.848 0.4908 0.0183 0.0820 33198TIP3 H156168 1.439 1.092 1.796 1.6608 1.0806 0.5949 33198TIP3 H256169 1.418 1.011 1.922 -0.8529 -1.0821 -1.0937 33199TIP3 OH256170 7.982 9.490 3.521 -0.3038 0.1872 -0.1099 33199TIP3 H156171 8.056 9.466 3.464 -0.0569 -1.7824 0.9408 33199TIP3 H256172 7.951 9.406 3.555 -2.1734 1.1038 0.5495 33200TIP3 OH256173 5.020 3.233 1.911 0.1852 0.2081 0.1655 33200TIP3 H156174 5.084 3.166 1.888 0.8719 1.0343 -0.3495 33200TIP3 H256175 5.015 3.290 1.835 -2.5457 -0.8467 -0.5751 33201TIP3 OH256176 8.046 4.663 3.745 -0.5847 -0.0098 0.8654 33201TIP3 H156177 8.052 4.735 3.682 1.0194 -0.9097 -0.0884 33201TIP3 H256178 7.999 4.594 3.699 0.0395 -0.4414 0.8523 33202TIP3 OH256179 6.453 5.023 2.554 0.1682 -0.1072 0.3248 33202TIP3 H156180 6.432 4.935 2.583 -0.8316 -1.0409 -2.8537 33202TIP3 H256181 6.371 5.057 2.519 1.0097 1.3389 -0.3172 33203TIP3 OH256182 2.942 3.532 1.099 0.0088 -0.1986 -0.1049 33203TIP3 H156183 3.038 3.536 1.100 0.0130 1.8602 -1.7629 33203TIP3 H256184 2.914 3.623 1.107 -1.8041 -0.7167 -0.1096 33204TIP3 OH256185 4.481 1.567 2.309 0.0149 0.3146 -0.0266 33204TIP3 H156186 4.530 1.638 2.269 1.8056 -0.8545 -0.0401 33204TIP3 H256187 4.417 1.540 2.242 0.5941 0.6740 -0.7336 33205TIP3 OH256188 1.867 10.631 2.507 0.1378 -0.1539 0.3335 33205TIP3 H156189 1.900 10.568 2.443 -2.0059 0.1553 -1.2047 33205TIP3 H256190 1.913 10.712 2.486 -1.3305 0.2477 -1.7108 33206TIP3 OH256191 5.735 11.160 3.195 0.5992 -0.1311 0.0731 33206TIP3 H156192 5.713 11.087 3.253 -1.4487 -0.5067 -1.0842 33206TIP3 H256193 5.795 11.214 3.246 -0.0483 -1.1608 2.0206 33207TIP3 OH256194 8.738 3.842 10.474 0.1459 0.6329 0.1319 33207TIP3 H156195 8.767 3.777 10.410 1.8986 -0.1978 1.6482 33207TIP3 H256196 8.660 3.804 10.514 1.9156 -1.3357 1.9760 33208TIP3 OH256197 8.710 0.382 1.200 -0.4148 0.0368 -0.0140 33208TIP3 H156198 8.639 0.419 1.148 -0.2429 0.6521 0.1793 33208TIP3 H256199 8.707 0.288 1.181 -0.3386 0.2463 -1.1458 33209TIP3 OH256200 7.708 1.640 2.714 0.2989 -0.2961 -0.0318 33209TIP3 H156201 7.711 1.544 2.716 2.9895 -0.3033 -0.8344 33209TIP3 H256202 7.697 1.662 2.621 -0.3025 0.1976 0.1482 33210TIP3 OH256203 9.362 10.493 13.110 -0.6350 -0.4010 0.1840 33210TIP3 H156204 9.295 10.485 13.178 -0.1052 0.6439 0.8544 33210TIP3 H256205 9.445 10.488 13.157 -0.2644 0.7178 -0.3143 33211TIP3 OH256206 2.622 11.477 3.843 0.1282 -0.1153 0.2749 33211TIP3 H156207 2.687 11.540 3.811 0.8201 -1.6263 -1.5427 33211TIP3 H256208 2.538 11.522 3.834 0.8221 1.7125 2.2358 33212TIP3 OH256209 5.065 2.850 0.959 0.5505 0.2247 0.2844 33212TIP3 H156210 5.069 2.767 1.007 -0.5852 -0.3631 -0.5674 33212TIP3 H256211 4.977 2.851 0.922 0.5721 1.7915 0.2015 33213TIP3 OH256212 4.717 9.286 0.206 -0.3517 0.2021 0.4192 33213TIP3 H156213 4.748 9.282 0.297 -1.9992 -0.1762 1.0007 33213TIP3 H256214 4.689 9.196 0.186 -0.1077 0.3074 -0.4314 33214TIP3 OH256215 7.549 5.404 0.333 0.4150 -0.0119 -0.1540 33214TIP3 H156216 7.595 5.453 0.264 -0.6449 1.6248 0.2292 33214TIP3 H256217 7.595 5.428 0.413 1.5873 -1.8441 -0.2046 33215TIP3 OH256218 2.319 8.389 12.471 -0.0102 1.0183 0.3087 33215TIP3 H156219 2.338 8.298 12.446 1.1984 1.5030 -0.6376 33215TIP3 H256220 2.241 8.412 12.422 0.7997 1.0976 -0.9745 33216TIP3 OH256221 9.150 10.729 10.175 0.1969 0.2105 0.4938 33216TIP3 H156222 9.203 10.786 10.231 -2.1435 0.5427 2.5597 33216TIP3 H256223 9.107 10.670 10.236 -3.1445 1.1035 -0.7952 33217TIP3 OH256224 3.878 0.842 2.686 -0.0030 -0.9536 -0.0379 33217TIP3 H156225 3.939 0.856 2.758 1.5135 -0.3824 -1.3676 33217TIP3 H256226 3.925 0.875 2.609 -1.7168 -1.1935 -1.2238 33218TIP3 OH256227 4.905 0.004 1.550 -0.7610 0.0913 0.0966 33218TIP3 H156228 4.954 -0.044 1.616 1.0156 0.6206 -0.7858 33218TIP3 H256229 4.865 0.077 1.598 -1.8402 -1.0794 1.0640 33219TIP3 OH256230 2.702 2.260 12.999 -0.0610 -0.1395 0.3361 33219TIP3 H156231 2.768 2.191 12.983 1.6288 1.5001 -0.1284 33219TIP3 H256232 2.701 2.310 12.918 -2.3822 -0.4590 0.1214 33220TIP3 OH256233 2.204 3.296 10.120 -0.0501 0.2647 -0.1960 33220TIP3 H156234 2.125 3.243 10.109 -0.0146 -0.0705 1.0248 33220TIP3 H256235 2.209 3.313 10.214 0.1220 2.1691 -0.5078 33221TIP3 OH256236 6.753 11.542 13.348 -0.6216 -0.1793 -1.1152 33221TIP3 H156237 6.721 11.492 13.272 -0.0907 -1.3076 -0.6231 33221TIP3 H256238 6.726 11.489 13.423 1.2333 -0.5003 -0.6324 33222TIP3 OH256239 7.650 1.028 0.338 0.6427 0.1439 0.2489 33222TIP3 H156240 7.600 1.092 0.389 -0.9118 -0.4031 -0.5124 33222TIP3 H256241 7.702 1.080 0.278 0.0008 0.7175 0.1759 33223TIP3 OH256242 7.657 9.295 3.661 -0.0343 -0.3265 -0.3869 33223TIP3 H156243 7.701 9.313 3.578 -1.3146 -0.4745 -1.1161 33223TIP3 H256244 7.643 9.200 3.661 -1.0757 -0.1771 -0.5363 33224TIP3 OH256245 3.907 11.557 9.182 -0.0204 0.1244 0.1471 33224TIP3 H156246 3.940 11.640 9.217 -0.3132 0.4159 -0.2531 33224TIP3 H256247 3.948 11.550 9.096 -0.8317 0.3889 -0.2677 33225TIP3 OH256248 3.897 1.680 13.154 -0.7330 -0.3530 -0.6472 33225TIP3 H156249 3.986 1.708 13.173 -0.7157 -1.5578 1.3260 33225TIP3 H256250 3.865 1.743 13.090 1.6555 -0.1429 -1.7377 33226TIP3 OH256251 2.052 10.797 0.937 0.4801 0.8103 0.9415 33226TIP3 H156252 2.121 10.846 0.980 -0.9461 1.6534 2.3313 33226TIP3 H256253 2.002 10.757 1.008 0.4088 -1.0486 -0.0824 33227TIP3 OH256254 2.055 11.139 11.757 0.2937 -0.4198 -0.2797 33227TIP3 H156255 2.007 11.222 11.749 0.9933 0.0126 -0.1208 33227TIP3 H256256 2.015 11.095 11.831 0.3256 0.0696 0.0330 33228TIP3 OH256257 6.281 9.901 2.060 -0.1420 0.1804 -0.7644 33228TIP3 H156258 6.245 9.952 1.987 -1.7150 -1.3912 -1.1542 33228TIP3 H256259 6.240 9.815 2.052 1.3088 -0.7198 0.7256 33229TIP3 OH256260 10.352 4.453 2.538 0.1383 0.5149 0.7365 33229TIP3 H156261 10.412 4.503 2.483 0.4100 -1.0674 -0.4726 33229TIP3 H256262 10.272 4.506 2.541 1.0916 1.9900 1.2391 33230TIP3 OH256263 7.890 4.984 12.893 0.2611 0.1347 0.0614 33230TIP3 H156264 7.805 4.995 12.850 1.1300 -0.8054 -2.0367 33230TIP3 H256265 7.877 4.913 12.955 -0.8655 1.0924 0.9805 33231TIP3 OH256266 4.514 4.903 1.452 -0.0890 -0.3576 -0.3154 33231TIP3 H156267 4.465 4.903 1.370 -2.9936 0.4242 1.2365 33231TIP3 H256268 4.540 4.995 1.464 -1.0207 -0.1584 0.3058 33232TIP3 OH256269 0.909 7.644 11.149 -1.1616 -0.1483 -0.2094 33232TIP3 H156270 0.969 7.599 11.089 -1.2629 -1.3075 0.5288 33232TIP3 H256271 0.822 7.619 11.119 -1.2806 1.0255 -0.8912 33233TIP3 OH256272 10.595 0.568 0.227 -0.4034 0.5169 0.7076 33233TIP3 H156273 10.591 0.480 0.189 -1.5995 0.9445 -0.1978 33233TIP3 H256274 10.682 0.572 0.267 0.5709 -0.2975 -1.1757 33234TIP3 OH256275 6.338 7.836 5.159 0.2396 0.3485 0.2030 33234TIP3 H156276 6.331 7.741 5.159 0.8337 0.2651 1.8724 33234TIP3 H256277 6.295 7.864 5.079 2.2055 -1.4624 -1.5901 33235TIP3 OH256278 10.734 10.029 3.598 -0.7565 -0.3656 0.1719 33235TIP3 H156279 10.767 10.054 3.685 0.5676 -0.4266 -0.2883 33235TIP3 H256280 10.640 10.047 3.602 -0.9159 -1.3140 1.9568 33236TIP3 OH256281 2.045 4.869 0.547 0.6746 0.3265 0.2981 33236TIP3 H156282 1.993 4.881 0.626 -0.0577 0.5484 -0.2072 33236TIP3 H256283 2.110 4.939 0.550 2.5750 -1.3711 2.1672 33237TIP3 OH256284 7.896 11.567 4.300 -0.1442 -0.3950 -0.3581 33237TIP3 H156285 7.915 11.613 4.382 0.5052 -0.5749 -0.4037 33237TIP3 H256286 7.911 11.475 4.321 -1.0118 -0.5576 -0.3905 33238TIP3 OH256287 0.409 6.820 1.573 -0.3543 0.1891 0.6230 33238TIP3 H156288 0.500 6.792 1.585 -0.3995 -0.5075 -0.4724 33238TIP3 H256289 0.361 6.738 1.562 -1.1827 0.5361 1.5676 33239TIP3 OH256290 8.249 3.940 3.433 0.3736 0.0544 0.6961 33239TIP3 H156291 8.214 4.029 3.440 1.1700 0.2591 2.8916 33239TIP3 H256292 8.207 3.892 3.504 1.1552 -0.9099 0.5389 33240TIP3 OH256293 3.035 6.542 1.144 -0.2483 0.3195 0.3032 33240TIP3 H156294 3.118 6.582 1.171 -0.5657 1.7546 -0.7338 33240TIP3 H256295 3.010 6.590 1.065 -2.2430 0.1587 0.7936 33241TIP3 OH256296 8.246 6.854 3.330 0.5148 0.6401 -0.0138 33241TIP3 H156297 8.214 6.766 3.309 1.8567 -0.3836 1.8734 33241TIP3 H256298 8.205 6.911 3.265 -0.6432 -1.3274 -1.1081 33242TIP3 OH256299 1.926 0.597 5.335 -0.2555 0.1023 -0.1513 33242TIP3 H156300 1.891 0.513 5.304 -2.4672 0.4654 1.1364 33242TIP3 H256301 1.920 0.592 5.430 1.5952 0.9373 0.0428 33243TIP3 OH256302 3.538 2.286 3.431 -0.0349 0.0146 0.2415 33243TIP3 H156303 3.582 2.208 3.464 1.3642 1.1429 1.1775 33243TIP3 H256304 3.445 2.266 3.436 0.2522 -1.0253 1.9190 33244TIP3 OH256305 11.418 6.360 12.343 -0.0343 0.7248 -0.1571 33244TIP3 H156306 11.371 6.444 12.340 1.8542 1.8307 -2.1233 33244TIP3 H256307 11.381 6.309 12.271 -1.1348 -0.1455 0.9978 33245TIP3 OH256308 6.259 6.790 10.580 0.5619 -0.5989 -0.2954 33245TIP3 H156309 6.220 6.781 10.493 0.7556 -0.9868 -0.3429 33245TIP3 H256310 6.202 6.740 10.638 0.5682 -0.5410 -0.2384 33246TIP3 OH256311 4.051 6.957 2.840 -0.3797 0.7540 0.2624 33246TIP3 H156312 4.069 6.911 2.922 1.8475 2.9160 1.1137 33246TIP3 H256313 3.975 7.012 2.859 -3.0108 -2.2302 -0.7373 33247TIP3 OH256314 5.473 10.838 8.659 -0.3328 0.0099 -0.3547 33247TIP3 H156315 5.501 10.747 8.651 0.0209 0.1577 -0.8470 33247TIP3 H256316 5.525 10.873 8.731 -1.4904 -0.5525 0.8082 33248TIP3 OH256317 1.647 10.261 4.454 0.2503 -0.2219 -0.0821 33248TIP3 H156318 1.668 10.176 4.415 -0.4725 0.4548 -2.1041 33248TIP3 H256319 1.609 10.240 4.539 1.0002 -1.8559 -0.1069 33249TIP3 OH256320 5.333 9.621 12.897 0.0119 -0.3625 -0.0096 33249TIP3 H156321 5.267 9.682 12.863 -0.3372 -1.8615 -2.2707 33249TIP3 H256322 5.404 9.677 12.927 -0.6115 1.1939 -1.2826 33250TIP3 OH256323 1.205 6.976 9.843 -0.0239 -0.3387 0.1566 33250TIP3 H156324 1.253 7.059 9.849 0.2192 -0.3835 -0.9211 33250TIP3 H256325 1.225 6.943 9.756 1.6960 -2.6772 1.3402 33251TIP3 OH256326 1.775 5.550 10.829 0.4904 -0.0642 -0.1238 33251TIP3 H156327 1.811 5.622 10.880 0.3526 -1.2741 1.8016 33251TIP3 H256328 1.849 5.490 10.818 0.3520 -0.1149 -0.7998 33252TIP3 OH256329 9.270 4.509 1.264 0.2422 -0.1206 -0.0079 33252TIP3 H156330 9.215 4.552 1.199 -0.3631 -1.2565 -0.2655 33252TIP3 H256331 9.229 4.424 1.278 -0.0970 0.3638 2.4215 33253TIP3 OH256332 10.466 7.254 13.203 -0.3623 0.0415 -0.3585 33253TIP3 H156333 10.422 7.184 13.154 -1.4477 1.2141 -1.1220 33253TIP3 H256334 10.554 7.221 13.218 -0.7970 -1.4107 -0.8624 33254TIP3 OH256335 9.547 8.922 1.042 -0.0074 0.1789 0.2145 33254TIP3 H156336 9.561 8.830 1.066 1.5981 0.2569 -0.3276 33254TIP3 H256337 9.527 8.965 1.125 2.4107 -0.1157 1.0154 33255TIP3 OH256338 8.588 3.275 4.200 0.2539 -0.3698 -0.1007 33255TIP3 H156339 8.612 3.315 4.283 -0.4277 0.5042 -0.3122 33255TIP3 H256340 8.672 3.254 4.159 0.7067 1.9404 -0.4991 33256TIP3 OH256341 8.952 2.056 8.681 0.0601 -0.1803 -0.0794 33256TIP3 H156342 8.949 2.123 8.613 -1.5860 2.5117 2.4041 33256TIP3 H256343 8.908 1.980 8.643 0.1574 0.8051 -2.3069 33257TIP3 OH256344 5.259 11.550 1.330 0.4289 0.3796 0.4157 33257TIP3 H156345 5.180 11.589 1.293 1.2226 1.0482 -0.6590 33257TIP3 H256346 5.307 11.516 1.254 1.3351 0.2981 1.0015 33258TIP3 OH256347 1.501 0.941 13.418 0.2934 0.1289 0.7914 33258TIP3 H156348 1.428 0.989 13.457 -0.3175 -0.3541 0.2711 33258TIP3 H256349 1.473 0.850 13.420 0.4266 0.0507 -0.3753 33259TIP3 OH256350 3.807 9.785 -0.003 0.1600 -0.4881 0.0390 33259TIP3 H156351 3.782 9.862 -0.054 0.3115 -2.2579 -2.9231 33259TIP3 H256352 3.755 9.791 0.077 -1.0087 1.8360 -0.8211 33260TIP3 OH256353 8.510 2.498 1.890 -0.0532 -0.4017 -0.7283 33260TIP3 H156354 8.482 2.562 1.956 1.5720 0.9676 -1.3207 33260TIP3 H256355 8.483 2.413 1.927 -1.3957 0.5142 0.5206 33261TIP3 OH256356 9.444 1.797 8.770 0.8707 -0.1711 0.0968 33261TIP3 H156357 9.428 1.707 8.797 2.5131 -0.0718 1.5779 33261TIP3 H256358 9.363 1.824 8.726 -0.3850 -1.7177 1.3575 33262TIP3 OH256359 3.058 2.891 2.665 0.1251 0.0885 0.6559 33262TIP3 H156360 3.058 2.980 2.701 0.6006 0.4109 -0.0913 33262TIP3 H256361 2.985 2.847 2.708 -0.7310 1.1395 0.3341 33263TIP3 OH256362 2.198 6.184 10.014 0.4507 0.3786 -0.1899 33263TIP3 H156363 2.289 6.207 9.998 0.8425 -0.1686 1.1112 33263TIP3 H256364 2.175 6.234 10.093 -0.1034 -0.1312 -0.0188 33264TIP3 OH256365 0.603 2.448 13.563 0.5622 -0.1572 0.0998 33264TIP3 H156366 0.638 2.378 13.618 -0.5519 0.2193 1.3296 33264TIP3 H256367 0.538 2.492 13.618 -0.3586 0.4485 -1.4110 33265TIP3 OH256368 10.104 0.829 10.419 -0.0506 0.1616 0.5339 33265TIP3 H156369 10.055 0.812 10.499 -0.5258 -0.6626 0.0735 33265TIP3 H256370 10.039 0.861 10.357 -0.0686 -1.1722 -0.1573 33266TIP3 OH256371 0.093 7.577 12.420 0.0315 0.0217 0.2369 33266TIP3 H156372 0.136 7.607 12.500 1.9090 1.3006 -1.1605 33266TIP3 H256373 0.159 7.523 12.376 -1.6143 -2.2546 0.3573 33267TIP3 OH256374 6.639 11.507 11.018 -0.0644 -0.4953 -0.3115 33267TIP3 H156375 6.663 11.459 11.097 -1.3429 -0.5327 0.0839 33267TIP3 H256376 6.722 11.523 10.973 0.5478 -1.6870 0.3423 33268TIP3 OH256377 0.923 2.548 10.924 -0.2996 0.1038 -0.6024 33268TIP3 H156378 0.895 2.637 10.943 0.5436 0.1650 0.3996 33268TIP3 H256379 0.915 2.540 10.829 1.2786 1.8201 -0.9297 33269TIP3 OH256380 7.107 8.070 3.584 0.5819 -0.1725 0.2239 33269TIP3 H156381 7.156 8.145 3.549 1.9199 -0.7331 0.8449 33269TIP3 H256382 7.169 7.998 3.582 -0.5452 -1.1669 0.0869 33270TIP3 OH256383 2.057 4.160 3.650 -0.7053 0.6035 0.5671 33270TIP3 H156384 2.058 4.067 3.674 -2.1478 0.2164 -0.7836 33270TIP3 H256385 2.096 4.204 3.726 4.0443 -1.3879 -0.3097 33271TIP3 OH256386 4.742 0.352 0.979 -0.0371 0.1633 -0.1078 33271TIP3 H156387 4.809 0.336 0.913 -0.3532 1.9747 -0.9124 33271TIP3 H256388 4.681 0.279 0.969 0.7224 -0.3956 -0.7637 33272TIP3 OH256389 8.158 7.571 2.918 -0.3059 -0.5937 -0.3832 33272TIP3 H156390 8.230 7.531 2.968 2.2321 2.1719 -1.5215 33272TIP3 H256391 8.172 7.541 2.829 0.8798 1.5944 -1.0143 33273TIP3 OH256392 9.133 0.913 3.232 -0.8191 -0.2458 -0.1555 33273TIP3 H156393 9.119 0.835 3.179 2.1110 -2.9217 2.6115 33273TIP3 H256394 9.058 0.914 3.293 -0.7123 -1.1066 0.0011 33274TIP3 OH256395 6.920 2.474 13.197 0.6581 0.1379 0.1644 33274TIP3 H156396 6.987 2.412 13.224 0.4913 0.0245 0.3143 33274TIP3 H256397 6.905 2.529 13.274 0.0754 -0.2822 0.3538 33275TIP3 OH256398 5.415 9.238 3.040 -0.0578 -0.0888 -0.1854 33275TIP3 H156399 5.444 9.154 3.076 -2.4726 -1.4941 -1.2594 33275TIP3 H256400 5.335 9.258 3.089 0.4946 1.6392 0.0613 33276TIP3 OH256401 5.512 7.960 0.884 0.4522 -0.1772 -0.0762 33276TIP3 H156402 5.498 7.987 0.974 -0.6543 0.2624 -0.3633 33276TIP3 H256403 5.593 8.003 0.857 1.2773 -1.0257 0.9702 33277TIP3 OH256404 9.792 6.599 3.384 0.0783 -0.0798 -0.1865 33277TIP3 H156405 9.844 6.567 3.457 -0.1413 0.5641 0.2615 33277TIP3 H256406 9.856 6.622 3.317 0.4089 1.0534 0.4928 33278TIP3 OH256407 10.669 2.844 5.283 -0.2606 0.4799 0.1987 33278TIP3 H156408 10.727 2.797 5.343 -0.0941 -0.0991 -0.3951 33278TIP3 H256409 10.606 2.889 5.340 0.7034 1.0355 0.8413 33279TIP3 OH256410 2.213 0.268 9.822 -0.4313 0.4795 -0.4343 33279TIP3 H156411 2.156 0.310 9.887 1.2319 -0.2231 1.6113 33279TIP3 H256412 2.286 0.330 9.811 -0.2679 0.1921 -0.9859 33280TIP3 OH256413 1.977 11.573 0.223 -0.2454 -0.3003 0.2457 33280TIP3 H156414 2.043 11.556 0.291 0.8766 -0.6069 -0.8877 33280TIP3 H256415 1.893 11.562 0.268 0.4641 -1.5890 1.3219 33281TIP3 OH256416 4.791 11.490 8.869 0.2981 1.1379 0.1332 33281TIP3 H156417 4.858 11.556 8.855 -0.7145 2.0785 -0.4448 33281TIP3 H256418 4.765 11.462 8.781 -0.0627 0.7863 0.3427 33282TIP3 OH256419 2.626 3.053 13.107 -0.7065 0.3976 -0.9549 33282TIP3 H156420 2.620 3.000 13.028 -1.4718 2.0689 -2.0812 33282TIP3 H256421 2.658 3.138 13.077 -2.4560 1.5629 0.2683 33283TIP3 OH256422 10.337 0.816 1.872 -0.8147 -0.2076 0.3320 33283TIP3 H156423 10.377 0.772 1.796 -0.5149 1.5132 -0.5517 33283TIP3 H256424 10.400 0.802 1.943 0.0669 0.1665 -0.3592 33284TIP3 OH256425 4.813 0.799 2.974 0.1037 -0.2157 0.1794 33284TIP3 H156426 4.803 0.784 2.880 -0.0996 -2.3226 0.4845 33284TIP3 H256427 4.907 0.789 2.991 0.0284 -0.7503 0.3137 33285TIP3 OH256428 3.080 8.004 2.922 0.0143 -0.7407 0.0997 33285TIP3 H156429 3.115 7.965 2.842 -0.8105 0.4267 -0.8580 33285TIP3 H256430 3.119 8.091 2.925 -1.1702 -0.1902 0.1081 33286TIP3 OH256431 8.948 1.304 4.760 0.2273 -0.1177 0.1348 33286TIP3 H156432 9.015 1.367 4.734 3.3430 -2.5242 1.6605 33286TIP3 H256433 8.897 1.350 4.827 1.6932 1.1547 0.4474 33287TIP3 OH256434 6.429 2.926 10.748 0.2982 0.1677 0.4439 33287TIP3 H156435 6.522 2.935 10.767 0.3299 1.3918 -0.1795 33287TIP3 H256436 6.407 3.004 10.696 -1.4519 0.8696 2.0799 33288TIP3 OH256437 8.881 0.753 9.731 -0.0577 -0.1910 -0.0349 33288TIP3 H156438 8.841 0.776 9.647 -0.5229 -1.5646 -0.2172 33288TIP3 H256439 8.909 0.836 9.768 -1.6090 0.6519 -0.6683 33289TIP3 OH256440 11.530 4.790 11.448 -0.4387 0.0831 -0.2789 33289TIP3 H156441 11.506 4.742 11.528 -0.3833 -0.1918 -0.4270 33289TIP3 H256442 11.553 4.877 11.479 -0.2276 -0.0803 0.0296 33290TIP3 OH256443 3.062 9.104 13.140 -0.1532 0.2591 0.0885 33290TIP3 H156444 3.127 9.152 13.088 -0.4557 0.3911 -0.1791 33290TIP3 H256445 3.111 9.066 13.212 0.3185 -0.1259 -0.4343 33291TIP3 OH256446 1.449 1.599 11.756 0.0092 0.0583 -0.1012 33291TIP3 H156447 1.496 1.519 11.733 0.0314 0.5847 -2.1337 33291TIP3 H256448 1.512 1.669 11.737 -0.9304 0.6763 -1.0900 33292TIP3 OH256449 4.171 9.573 3.974 0.4409 -0.3315 0.4605 33292TIP3 H156450 4.084 9.556 4.009 0.4325 -1.5108 -0.0809 33292TIP3 H256451 4.166 9.545 3.882 1.5299 -0.9650 0.5725 33293TIP3 OH256452 8.252 11.031 3.064 -0.0374 -0.1170 0.1078 33293TIP3 H156453 8.279 11.096 2.999 -0.4885 0.3478 0.3815 33293TIP3 H256454 8.174 10.990 3.026 -0.5241 0.4194 0.5231 33294TIP3 OH256455 11.228 4.556 2.506 -0.2736 -0.4821 0.9793 33294TIP3 H156456 11.198 4.466 2.506 -0.4030 -0.4742 2.5205 33294TIP3 H256457 11.300 4.558 2.569 2.6095 -0.3438 -2.0535 33295TIP3 OH256458 5.194 7.942 0.212 0.1365 0.1095 -0.3361 33295TIP3 H156459 5.125 7.944 0.279 1.8458 0.7831 1.5134 33295TIP3 H256460 5.187 7.854 0.174 -1.9961 0.3075 -0.5334 33296TIP3 OH256461 3.876 11.526 3.818 0.3306 0.3671 -0.2809 33296TIP3 H156462 3.846 11.601 3.868 1.2574 0.6383 -0.1308 33296TIP3 H256463 3.798 11.470 3.810 0.4981 -0.5014 2.8572 33297TIP3 OH256464 7.121 8.771 11.528 0.3602 0.6899 -0.1233 33297TIP3 H156465 7.196 8.813 11.570 0.5765 0.0968 0.0944 33297TIP3 H256466 7.157 8.732 11.449 0.6002 -0.8451 0.7079 33298TIP3 OH256467 6.810 1.127 4.405 0.4221 0.2575 0.7338 33298TIP3 H156468 6.761 1.056 4.363 0.7106 0.1988 0.4934 33298TIP3 H256469 6.801 1.201 4.345 -0.6069 0.6933 1.3973 33299TIP3 OH256470 10.494 5.504 11.537 -0.2126 0.5283 -0.1374 33299TIP3 H156471 10.424 5.452 11.499 -1.1212 0.8125 1.0841 33299TIP3 H256472 10.574 5.460 11.509 -0.8122 0.7289 -2.3334 33300TIP3 OH256473 10.980 11.578 3.110 0.0372 0.0212 0.5328 33300TIP3 H156474 11.005 11.614 3.195 0.8509 0.7513 -0.0046 33300TIP3 H256475 10.914 11.638 3.076 -0.8105 -0.6483 0.9276 33301TIP3 OH256476 6.104 7.531 1.585 0.0634 -0.0867 0.0336 33301TIP3 H156477 6.121 7.446 1.625 -0.5927 0.6374 1.9511 33301TIP3 H256478 6.009 7.538 1.582 0.1107 0.6779 0.0982 33302TIP3 OH256479 10.228 8.628 2.889 -0.9510 0.2665 -0.0306 33302TIP3 H156480 10.163 8.582 2.942 -0.7851 -0.1354 -0.1736 33302TIP3 H256481 10.273 8.559 2.840 -0.3983 0.5334 0.0861 33303TIP3 OH256482 4.085 4.709 1.306 -0.0793 -0.3508 0.2788 33303TIP3 H156483 4.067 4.615 1.299 0.6651 -0.5265 0.6773 33303TIP3 H256484 4.010 4.743 1.354 -0.2736 -0.7688 0.2807 33304TIP3 OH256485 3.374 8.657 10.697 -0.4061 -0.2072 -0.4548 33304TIP3 H156486 3.382 8.731 10.757 -0.4192 0.0685 -0.7878 33304TIP3 H256487 3.444 8.597 10.723 0.2588 0.3850 -0.8271 33305TIP3 OH256488 10.968 5.885 2.993 -0.2233 -0.2282 -0.7959 33305TIP3 H156489 10.951 5.802 3.035 -1.5380 0.6835 0.5513 33305TIP3 H256490 11.052 5.914 3.029 -1.5379 0.7573 1.6774 33306TIP3 OH256491 9.709 10.282 0.138 -0.2251 -0.0600 0.1428 33306TIP3 H156492 9.655 10.326 0.073 -1.0631 -0.0951 0.8093 33306TIP3 H256493 9.778 10.345 0.158 -0.3579 0.2223 -0.2660 33307TIP3 OH256494 9.952 2.185 5.072 -0.2284 -0.3622 0.8990 33307TIP3 H156495 9.912 2.262 5.114 1.0465 0.2014 1.1411 33307TIP3 H256496 10.043 2.187 5.103 0.7662 0.0245 -1.8277 33308TIP3 OH256497 9.193 9.590 3.110 -0.5842 -0.2532 0.5094 33308TIP3 H156498 9.193 9.523 3.041 1.4364 -2.0459 2.1180 33308TIP3 H256499 9.100 9.604 3.130 -1.1814 -0.3666 -1.8624 33309TIP3 OH256500 6.862 2.961 11.429 0.4589 0.6846 -0.0322 33309TIP3 H156501 6.882 3.022 11.500 -1.3161 0.5305 0.6466 33309TIP3 H256502 6.766 2.964 11.421 0.3671 -1.5247 -0.4090 33310TIP3 OH256503 1.959 9.750 12.603 -0.3859 -0.0065 0.1759 33310TIP3 H156504 1.913 9.703 12.533 0.1657 1.9564 -1.6139 33310TIP3 H256505 1.892 9.766 12.669 -0.8886 -2.0890 0.2468 33311TIP3 OH256506 9.464 4.453 11.177 -1.1941 -0.2740 -0.2680 33311TIP3 H156507 9.375 4.486 11.192 -1.4430 -0.3564 -1.4572 33311TIP3 H256508 9.451 4.371 11.129 -0.4427 0.4974 -1.8398 33312TIP3 OH256509 4.649 6.123 3.768 -0.4021 0.2112 -0.2142 33312TIP3 H156510 4.559 6.152 3.773 0.2239 2.5260 -1.2021 33312TIP3 H256511 4.670 6.121 3.675 1.3657 2.6169 0.0338 33313TIP3 OH256512 0.666 0.105 10.054 0.0016 -0.3327 -0.6863 33313TIP3 H156513 0.679 0.059 10.137 -0.0810 1.6110 0.4573 33313TIP3 H256514 0.748 0.152 10.039 -0.1757 -0.2528 -1.4714 33314TIP3 OH256515 5.378 10.563 1.783 0.5707 -0.5011 -0.1949 33314TIP3 H156516 5.399 10.552 1.876 0.1973 3.4643 0.5311 33314TIP3 H256517 5.285 10.588 1.783 0.9530 1.0332 -1.4603 33315TIP3 OH256518 11.364 8.189 12.608 -0.2480 0.2654 0.0266 33315TIP3 H156519 11.367 8.096 12.586 -2.7383 0.4477 -1.3611 33315TIP3 H256520 11.392 8.234 12.528 1.9970 0.7662 1.0076 33316TIP3 OH256521 3.759 4.372 0.750 -0.0917 0.1710 -0.3177 33316TIP3 H156522 3.733 4.306 0.814 1.0038 0.7142 0.7241 33316TIP3 H256523 3.827 4.423 0.794 1.0023 0.3046 -2.0485 33317TIP3 OH256524 4.491 6.822 8.900 -0.2893 -0.5578 0.0382 33317TIP3 H156525 4.571 6.858 8.862 -1.0476 0.7858 -0.3693 33317TIP3 H256526 4.513 6.732 8.923 1.6011 0.0475 0.7631 33318TIP3 OH256527 1.354 5.968 1.259 0.1422 -0.4183 0.3799 33318TIP3 H156528 1.316 6.033 1.319 1.9364 -0.0069 1.1479 33318TIP3 H256529 1.421 5.924 1.311 -0.5013 -2.3930 -0.3669 33319TIP3 OH256530 8.558 6.782 3.254 0.4984 0.2386 -0.1563 33319TIP3 H156531 8.600 6.810 3.335 0.2007 -0.6572 0.3158 33319TIP3 H256532 8.473 6.747 3.281 -0.0335 0.8633 -0.9674 33320TIP3 OH256533 0.734 9.545 13.481 -0.9691 0.4405 0.1330 33320TIP3 H156534 0.765 9.632 13.508 1.4853 -0.2694 -0.2095 33320TIP3 H256535 0.770 9.485 13.547 -1.6293 -0.4479 -0.2967 33321TIP3 OH256536 8.133 9.088 0.702 0.5983 -0.4349 0.2629 33321TIP3 H156537 8.098 9.013 0.750 1.6498 -1.5577 -0.6428 33321TIP3 H256538 8.073 9.160 0.722 -1.8061 -2.0531 -0.6956 33322TIP3 OH256539 3.864 8.649 11.293 0.1731 -0.3255 0.1175 33322TIP3 H156540 3.800 8.709 11.256 1.7696 2.8764 2.1426 33322TIP3 H256541 3.938 8.652 11.233 0.7001 0.7190 0.7904 33323TIP3 OH256542 1.384 0.506 13.093 0.1847 -0.0923 0.0347 33323TIP3 H156543 1.423 0.525 13.008 -0.2480 2.9746 0.4211 33323TIP3 H256544 1.292 0.486 13.074 0.6953 -2.2924 -0.4021 33324TIP3 OH256545 10.713 1.222 4.166 0.2568 0.8044 0.4509 33324TIP3 H156546 10.652 1.246 4.097 1.7340 0.5512 -0.9926 33324TIP3 H256547 10.799 1.247 4.133 1.0854 0.0294 1.9016 33325TIP3 OH256548 7.041 9.072 1.823 -0.5559 0.2135 -0.2173 33325TIP3 H156549 6.953 9.109 1.829 -0.2483 1.2834 -1.6252 33325TIP3 H256550 7.056 9.060 1.730 0.4241 -0.9015 0.0621 33326TIP3 OH256551 0.703 8.614 10.988 0.2034 -0.3858 0.0823 33326TIP3 H156552 0.779 8.651 10.943 0.4262 -1.9541 -0.8919 33326TIP3 H256553 0.647 8.582 10.917 -0.0823 -1.6674 0.8634 33327TIP3 OH256554 7.566 9.089 1.098 0.1292 -0.8389 -0.7239 33327TIP3 H156555 7.583 9.009 1.147 0.6150 -0.6133 -0.5225 33327TIP3 H256556 7.645 9.104 1.047 1.3173 1.1196 1.4633 33328TIP3 OH256557 8.520 9.994 0.064 0.3357 -0.1284 0.1638 33328TIP3 H156558 8.530 10.020 -0.027 -0.6199 -1.8441 -0.4764 33328TIP3 H256559 8.428 9.971 0.073 0.4948 -0.3559 1.4698 33329TIP3 OH256560 3.552 7.464 11.415 -0.2841 -0.0155 0.0801 33329TIP3 H156561 3.557 7.460 11.320 -1.8590 -0.9313 0.0015 33329TIP3 H256562 3.548 7.558 11.434 2.2280 0.2894 -0.5552 33330TIP3 OH256563 6.253 9.969 4.325 -0.3535 0.2299 -0.2488 33330TIP3 H156564 6.252 10.065 4.331 0.2705 0.1627 1.7408 33330TIP3 H256565 6.186 9.941 4.387 0.9668 -0.6451 0.8370 33331TIP3 OH256566 6.735 3.848 12.776 0.8481 0.5762 0.1565 33331TIP3 H156567 6.758 3.758 12.799 -0.6019 -0.0376 -0.6632 33331TIP3 H256568 6.780 3.864 12.693 0.9203 0.5297 0.1864 33332TIP3 OH256569 5.596 10.728 10.299 -0.9139 -0.5436 0.0936 33332TIP3 H156570 5.664 10.663 10.318 -0.2632 -0.4060 -1.5793 33332TIP3 H256571 5.580 10.719 10.205 -1.0341 1.5042 -0.1238 33333TIP3 OH256572 10.195 3.571 12.690 -0.1036 -0.1735 0.1707 33333TIP3 H156573 10.217 3.517 12.766 -0.0579 -0.3436 0.0373 33333TIP3 H256574 10.100 3.577 12.691 -0.1043 -0.1960 0.2267 33334TIP3 OH256575 8.608 8.405 13.177 0.1557 -0.1731 0.6846 33334TIP3 H156576 8.583 8.374 13.090 0.1621 1.7848 -0.0730 33334TIP3 H256577 8.528 8.399 13.229 -0.2052 -0.0779 0.1513 33335TIP3 OH256578 6.748 4.371 3.277 -0.4813 0.1912 -0.1504 33335TIP3 H156579 6.821 4.432 3.285 -0.0610 -0.3536 0.2365 33335TIP3 H256580 6.678 4.410 3.330 -0.1975 0.3059 0.1433 33336TIP3 OH256581 11.575 11.565 0.482 0.0065 0.0303 0.3724 33336TIP3 H156582 11.626 11.544 0.404 1.9132 0.5769 1.4226 33336TIP3 H256583 11.494 11.603 0.447 0.3282 -0.7269 -1.3377 33337TIP3 OH256584 5.918 10.192 0.598 -0.0657 0.7388 0.5716 33337TIP3 H156585 6.012 10.198 0.586 -0.1035 -0.6998 -0.6502 33337TIP3 H256586 5.906 10.127 0.667 -0.1859 -0.2313 -0.3444 33338TIP3 OH256587 9.189 6.069 4.069 0.4774 -0.4399 -0.3417 33338TIP3 H156588 9.232 6.129 4.130 -1.5088 0.1867 0.5647 33338TIP3 H256589 9.216 5.981 4.098 3.1991 -0.0664 -1.5147 33339TIP3 OH256590 4.851 0.485 2.249 -0.2341 0.2487 -0.1296 33339TIP3 H156591 4.888 0.398 2.261 1.0008 1.0578 2.8644 33339TIP3 H256592 4.894 0.519 2.170 -2.3271 -2.4772 -2.6752 33340TIP3 OH256593 11.619 0.551 10.891 0.6118 0.1317 -0.2837 33340TIP3 H156594 11.527 0.534 10.913 0.4351 2.9426 1.7018 33340TIP3 H256595 11.619 0.561 10.796 -0.8620 -1.2064 -0.4703 33341TIP3 OH256596 10.999 1.726 4.194 0.2792 -0.0049 -0.2658 33341TIP3 H156597 11.092 1.709 4.179 -0.0294 -0.5799 -1.6948 33341TIP3 H256598 10.968 1.649 4.243 0.6744 0.5073 0.8268 33342TIP3 OH256599 7.276 6.221 2.200 -0.2434 -0.8437 -0.1935 33342TIP3 H156600 7.269 6.315 2.220 0.5431 -0.8251 -0.0008 33342TIP3 H256601 7.187 6.196 2.174 -0.4630 -0.0461 -0.2391 33343TIP3 OH256602 0.809 5.088 11.834 0.1569 -0.0401 -0.3077 33343TIP3 H156603 0.847 5.094 11.922 0.3437 2.1752 -0.4725 33343TIP3 H256604 0.723 5.048 11.848 -0.4008 1.5347 1.1439 33344TIP3 OH256605 8.462 4.307 0.032 -0.4263 -0.3215 0.3723 33344TIP3 H156606 8.380 4.351 0.054 -0.0951 0.2367 0.5356 33344TIP3 H256607 8.470 4.236 0.096 0.3336 1.0357 1.8696 33345TIP3 OH256608 9.812 3.457 12.051 -0.2450 -0.6758 -0.0212 33345TIP3 H156609 9.737 3.399 12.066 -0.4068 -0.8032 -1.2129 33345TIP3 H256610 9.772 3.541 12.027 -0.0079 -0.6108 -0.1896 33346TIP3 OH256611 5.689 7.439 4.774 0.4466 -1.0373 -0.3009 33346TIP3 H156612 5.685 7.368 4.839 -0.9156 -1.0589 -0.3911 33346TIP3 H256613 5.634 7.508 4.810 2.4016 0.3412 0.1740 33347TIP3 OH256614 7.479 0.687 13.469 -0.0453 0.0536 0.0132 33347TIP3 H156615 7.531 0.757 13.507 0.7016 -0.7938 0.5859 33347TIP3 H256616 7.398 0.729 13.442 0.4886 1.1795 0.1218 33348TIP3 OH256617 5.304 5.957 3.743 -0.1612 -0.4066 0.2823 33348TIP3 H156618 5.288 5.870 3.779 -0.8979 -0.7796 -0.8692 33348TIP3 H256619 5.240 6.013 3.788 1.0478 -0.2034 1.8346 33349TIP3 OH256620 8.786 1.476 12.025 0.0794 -0.2925 0.3212 33349TIP3 H156621 8.767 1.392 11.983 0.1747 -0.4971 0.6787 33349TIP3 H256622 8.784 1.456 12.119 3.0806 -0.5602 0.3973 33350TIP3 OH256623 8.235 8.044 10.257 -0.0320 0.7523 0.3005 33350TIP3 H156624 8.180 8.084 10.190 1.5146 1.7990 -0.4060 33350TIP3 H256625 8.320 8.087 10.247 1.1080 -1.2425 0.9458 33351TIP3 OH256626 5.768 6.371 1.604 0.0413 -0.7917 0.2779 33351TIP3 H156627 5.860 6.391 1.620 0.1850 -1.2897 0.1050 33351TIP3 H256628 5.719 6.431 1.660 0.4701 -0.4578 0.2915 33352TIP3 OH256629 9.377 2.528 13.154 -0.4384 -0.6119 -0.2829 33352TIP3 H156630 9.350 2.492 13.070 1.2647 1.4720 -1.8263 33352TIP3 H256631 9.462 2.488 13.172 0.8488 1.4600 -1.3690 33353TIP3 OH256632 1.380 3.924 10.304 -0.3499 -0.3478 -0.7990 33353TIP3 H156633 1.332 4.004 10.287 -1.5623 -0.8961 -0.1150 33353TIP3 H256634 1.315 3.864 10.340 0.5660 -1.5770 -1.1135 33354TIP3 OH256635 5.220 5.875 1.490 0.7622 0.1584 0.2675 33354TIP3 H156636 5.213 5.954 1.543 3.8116 0.3085 0.6364 33354TIP3 H256637 5.177 5.896 1.407 -0.2781 1.4320 1.1007 33355TIP3 OH256638 7.261 7.488 10.534 0.6527 -0.4656 -0.1551 33355TIP3 H156639 7.290 7.567 10.487 -2.3724 1.2984 0.6680 33355TIP3 H256640 7.182 7.460 10.487 -0.2307 -0.9516 1.5528 33356TIP3 OH256641 4.944 10.994 12.555 0.1343 -0.2299 -0.6309 33356TIP3 H156642 4.897 11.024 12.477 0.8693 0.5466 -0.7901 33356TIP3 H256643 5.032 11.032 12.547 0.6498 -1.2655 -0.1067 33357TIP3 OH256644 4.062 0.252 3.325 -0.2549 -0.7326 -0.2416 33357TIP3 H156645 4.006 0.234 3.401 -1.8746 -0.3515 -1.2879 33357TIP3 H256646 4.020 0.205 3.253 1.7919 -1.8736 -0.7507 33358TIP3 OH256647 5.912 10.570 1.959 -0.1035 -0.5186 0.3861 33358TIP3 H156648 5.864 10.534 2.034 -1.5860 2.5871 1.1377 33358TIP3 H256649 5.891 10.664 1.961 1.7137 0.0786 -2.5699 33359TIP3 OH256650 8.064 6.751 0.736 0.4811 -0.0408 0.1493 33359TIP3 H156651 8.081 6.833 0.690 1.9849 -0.0246 0.6723 33359TIP3 H256652 8.151 6.716 0.755 -0.1351 -2.1363 -0.6891 33360TIP3 OH256653 3.144 4.292 3.800 -0.5654 0.2445 0.9132 33360TIP3 H156654 3.188 4.245 3.729 -1.0223 0.8207 0.2384 33360TIP3 H256655 3.066 4.240 3.819 -1.0775 0.7137 0.1582 33361TIP3 OH256656 8.716 8.895 3.170 -0.4553 0.0690 -0.3161 33361TIP3 H156657 8.756 8.923 3.253 -1.7029 1.9206 -0.2734 33361TIP3 H256658 8.657 8.967 3.147 -1.8237 -1.4126 -1.6758 33362TIP3 OH256659 8.798 10.196 1.252 0.3935 -0.3159 -0.1379 33362TIP3 H156660 8.806 10.101 1.264 -0.3678 -0.2649 0.9416 33362TIP3 H256661 8.860 10.233 1.315 0.3915 -0.0818 -0.2711 33363TIP3 OH256662 6.723 3.617 13.071 -0.1179 0.3185 -0.4791 33363TIP3 H156663 6.707 3.708 13.096 0.1229 0.3077 -0.2889 33363TIP3 H256664 6.712 3.568 13.152 0.0167 0.2096 -0.5266 33364TIP3 OH256665 7.656 11.287 2.762 -0.3181 -0.3696 0.1001 33364TIP3 H156666 7.642 11.273 2.668 -0.9328 -0.7312 0.2371 33364TIP3 H256667 7.583 11.343 2.789 -0.6239 -0.9666 0.5260 33365TIP3 OH256668 6.816 7.390 11.468 -1.1859 -0.1497 -0.1870 33365TIP3 H156669 6.887 7.328 11.454 -0.4188 0.2943 1.4839 33365TIP3 H256670 6.745 7.359 11.412 -0.8252 -2.5543 0.5748 33366TIP3 OH256671 2.673 10.580 4.189 0.1545 0.0427 -0.3011 33366TIP3 H156672 2.749 10.634 4.169 -0.1162 0.4471 -0.2601 33366TIP3 H256673 2.640 10.615 4.272 -1.1211 1.0579 -1.1914 33367TIP3 OH256674 10.781 2.686 3.090 0.5117 -0.2776 -1.0525 33367TIP3 H156675 10.707 2.640 3.049 0.7256 -1.1929 -0.4605 33367TIP3 H256676 10.850 2.684 3.023 0.9481 -1.9948 -0.6067 33368TIP3 OH256677 6.938 6.119 2.098 -0.1280 0.6601 -0.4323 33368TIP3 H156678 6.858 6.168 2.116 0.8507 1.6041 1.6311 33368TIP3 H256679 6.949 6.062 2.174 1.7115 1.3302 -0.1663 33369TIP3 OH256680 4.054 0.200 8.986 -0.3711 -0.2894 0.2099 33369TIP3 H156681 4.025 0.279 9.032 1.0414 -0.4085 1.3861 33369TIP3 H256682 4.119 0.161 9.045 0.2061 -1.4150 -1.1263 33370TIP3 OH256683 8.927 3.601 1.709 0.6272 -0.1052 0.8492 33370TIP3 H156684 9.019 3.587 1.688 0.3931 1.0704 -1.2339 33370TIP3 H256685 8.928 3.668 1.777 1.3048 1.2507 -0.4469 33371TIP3 OH256686 10.272 9.744 0.260 0.1436 0.4538 0.8852 33371TIP3 H156687 10.230 9.658 0.253 0.4162 0.2115 1.9927 33371TIP3 H256688 10.361 9.725 0.290 0.4466 1.0851 0.4248 33372TIP3 OH256689 3.769 2.809 2.143 -0.1243 0.1906 0.2587 33372TIP3 H156690 3.744 2.893 2.183 0.2000 0.1929 0.4589 33372TIP3 H256691 3.738 2.744 2.206 -0.8235 0.1346 -0.1334 33373TIP3 OH256692 8.893 8.058 10.002 -0.5779 0.0753 0.4156 33373TIP3 H156693 8.971 8.009 10.029 -0.9409 -0.3067 0.7964 33373TIP3 H256694 8.925 8.146 9.985 -0.2754 0.2704 1.8596 33374TIP3 OH256695 4.526 3.742 1.394 -0.5541 -0.2567 0.5286 33374TIP3 H156696 4.456 3.738 1.459 -0.5253 0.8392 0.6474 33374TIP3 H256697 4.498 3.682 1.325 -0.6239 -1.3677 1.4953 33375TIP3 OH256698 4.895 8.908 2.269 -0.3640 -0.8196 0.6010 33375TIP3 H156699 4.957 8.835 2.267 0.1059 -0.4185 -1.3077 33375TIP3 H256700 4.825 8.882 2.210 -1.0512 -0.4217 1.2189 33376TIP3 OH256701 9.588 7.760 0.502 -0.1404 0.2662 0.3288 33376TIP3 H156702 9.657 7.817 0.468 -0.0196 0.3520 0.7097 33376TIP3 H256703 9.518 7.765 0.436 -0.0686 0.7301 0.2813 33377TIP3 OH256704 8.261 3.942 0.528 0.2746 -0.3749 0.0059 33377TIP3 H156705 8.255 3.847 0.536 0.4755 -0.3366 0.6513 33377TIP3 H256706 8.354 3.962 0.535 0.1378 -0.0374 1.0679 33378TIP3 OH256707 6.510 10.551 1.198 0.2020 -0.5993 -0.2975 33378TIP3 H156708 6.461 10.582 1.122 -1.0126 1.7861 1.3618 33378TIP3 H256709 6.485 10.458 1.206 -0.2159 -0.7025 -2.3322 33379TIP3 OH256710 11.336 10.166 4.884 -0.7590 0.3555 0.0973 33379TIP3 H156711 11.267 10.165 4.817 -0.0364 0.4677 -0.6559 33379TIP3 H256712 11.307 10.101 4.949 -1.7270 0.6283 -0.0430 33380TIP3 OH256713 11.234 0.063 10.010 0.5299 -0.0254 -0.3360 33380TIP3 H156714 11.183 0.052 9.930 0.1298 -1.2450 0.0665 33380TIP3 H256715 11.181 0.121 10.065 0.0929 -0.3911 -0.3676 33381TIP3 OH256716 2.868 8.242 12.388 0.5619 0.3472 -0.0385 33381TIP3 H156717 2.890 8.183 12.460 -0.1827 -0.5194 -0.4889 33381TIP3 H256718 2.909 8.201 12.311 1.3158 1.2379 -0.1212 33382TIP3 OH256719 5.823 10.365 12.899 -0.3190 0.1342 -0.3891 33382TIP3 H156720 5.736 10.331 12.919 -0.5186 0.1607 -1.1537 33382TIP3 H256721 5.867 10.293 12.853 0.5464 -0.3536 1.1238 33383TIP3 OH256722 9.379 6.038 10.670 0.3859 0.4177 -0.2423 33383TIP3 H156723 9.354 5.951 10.703 -0.1061 0.8234 0.4743 33383TIP3 H256724 9.454 6.063 10.724 1.3659 -0.1013 -1.3135 33384TIP3 OH256725 6.013 3.558 10.934 -0.4030 0.0147 0.3699 33384TIP3 H156726 6.106 3.557 10.956 -0.5507 -0.2953 1.0188 33384TIP3 H256727 5.990 3.651 10.930 0.0495 0.1022 -0.3353 33385TIP3 OH256728 0.247 8.559 0.746 -0.3010 -0.0625 -0.0334 33385TIP3 H156729 0.224 8.620 0.675 -1.3704 -2.0972 -1.5363 33385TIP3 H256730 0.240 8.612 0.826 -0.0511 2.0618 -1.3276 33386TIP3 OH256731 4.137 5.108 4.239 0.5870 -0.2660 -0.9623 33386TIP3 H156732 4.180 5.023 4.228 -0.7604 -1.0945 -0.1090 33386TIP3 H256733 4.179 5.146 4.316 -0.2677 -1.1493 -0.0247 33387TIP3 OH256734 2.072 0.379 4.046 -0.2543 0.7454 0.2151 33387TIP3 H156735 2.028 0.376 3.961 0.2130 -2.0173 -0.0201 33387TIP3 H256736 2.007 0.418 4.105 -1.3217 0.8604 -0.9882 33388TIP3 OH256737 7.288 7.037 10.974 0.4743 -0.1837 0.4222 33388TIP3 H156738 7.303 7.099 10.903 -0.2011 -0.7394 -0.2223 33388TIP3 H256739 7.330 7.077 11.050 0.6106 0.7488 -0.1285 33389TIP3 OH256740 5.252 1.170 2.734 0.0129 -0.5201 -0.8204 33389TIP3 H156741 5.182 1.223 2.698 -2.6292 -1.6260 2.1604 33389TIP3 H256742 5.331 1.223 2.725 -1.8969 2.5084 -0.8507 33390TIP3 OH256743 10.962 3.189 4.646 -0.8121 -0.0832 0.1894 33390TIP3 H156744 10.871 3.159 4.651 -0.6133 -1.2159 -1.8128 33390TIP3 H256745 10.979 3.227 4.732 -2.5886 -1.5253 1.2706 33391TIP3 OH256746 4.258 6.858 2.421 0.0348 0.2060 0.4844 33391TIP3 H156747 4.250 6.773 2.464 1.5706 -0.1985 0.0260 33391TIP3 H256748 4.322 6.905 2.474 -2.6793 2.1754 2.3310 33392TIP3 OH256749 5.984 1.883 3.222 -0.2509 -0.4745 -0.2363 33392TIP3 H156750 5.934 1.815 3.176 0.2935 -0.3041 -1.1002 33392TIP3 H256751 5.970 1.962 3.171 1.2612 -0.5188 -0.7662 33393TIP3 OH256752 5.946 9.306 12.497 -0.3994 -0.0287 0.7740 33393TIP3 H156753 5.977 9.217 12.514 0.2490 -0.0993 -0.6910 33393TIP3 H256754 5.919 9.338 12.583 0.2588 -1.2894 1.4830 33394TIP3 OH256755 7.268 8.387 12.359 0.2267 -0.1997 0.7030 33394TIP3 H156756 7.328 8.443 12.309 -0.1178 -0.9307 -0.5732 33394TIP3 H256757 7.318 8.307 12.375 -0.5009 -0.9769 -0.7221 33395TIP3 OH256758 3.876 0.403 3.065 0.3354 0.0709 -0.2030 33395TIP3 H156759 3.872 0.356 2.982 2.7410 1.2152 -1.0336 33395TIP3 H256760 3.784 0.423 3.085 -0.4747 -1.9687 -1.5134 33396TIP3 OH256761 0.364 8.374 3.025 0.1347 -0.2339 -0.2755 33396TIP3 H156762 0.353 8.359 2.931 -0.3996 1.4967 -0.5237 33396TIP3 H256763 0.447 8.421 3.033 -0.2524 0.4198 0.0132 33397TIP3 OH256764 8.437 11.394 3.906 -0.0562 0.5320 -0.3803 33397TIP3 H156765 8.348 11.400 3.940 -0.1444 0.0917 -0.5274 33397TIP3 H256766 8.481 11.332 3.963 0.4062 1.3866 0.2052 33398TIP3 OH256767 9.628 10.686 12.772 -0.1754 -0.1926 -0.0847 33398TIP3 H156768 9.605 10.717 12.684 -0.1428 0.6065 0.1736 33398TIP3 H256769 9.551 10.705 12.825 0.0611 -0.0223 0.2014 33399TIP3 OH256770 9.968 5.150 0.883 -0.0126 -0.0301 -0.7866 33399TIP3 H156771 9.927 5.082 0.937 0.9148 0.7802 1.0341 33399TIP3 H256772 9.903 5.221 0.881 -0.1422 -0.1530 -0.9233 33400TIP3 OH256773 2.816 2.629 2.764 -0.3471 0.0867 0.5838 33400TIP3 H156774 2.867 2.552 2.790 0.3575 0.2258 -0.3441 33400TIP3 H256775 2.854 2.702 2.812 0.8729 0.3227 -0.6841 33401TIP3 OH256776 9.021 6.713 12.252 -0.5460 0.0110 -0.0840 33401TIP3 H156777 9.062 6.795 12.225 -0.3137 -0.4966 -1.3440 33401TIP3 H256778 9.094 6.655 12.274 -0.6207 -0.4513 -1.0079 33402TIP3 OH256779 9.088 6.781 1.136 0.6645 0.2333 0.0765 33402TIP3 H156780 9.106 6.758 1.046 -0.6159 2.2516 -0.7886 33402TIP3 H256781 9.168 6.822 1.168 0.2650 2.0855 -1.1390 33403TIP3 OH256782 9.751 4.694 3.890 0.6879 -0.1539 0.4431 33403TIP3 H156783 9.764 4.736 3.804 -1.7263 -0.1317 0.0272 33403TIP3 H256784 9.677 4.635 3.877 0.4702 -0.3825 2.4461 33404TIP3 OH256785 3.134 4.173 11.338 0.6541 0.1897 0.2233 33404TIP3 H156786 3.156 4.115 11.411 0.3862 0.3239 0.4106 33404TIP3 H256787 3.188 4.251 11.352 -1.0022 1.1680 1.5295 33405TIP3 OH256788 7.394 11.157 4.604 0.1054 0.3208 -0.3198 33405TIP3 H156789 7.364 11.229 4.660 1.3903 -1.4051 2.8685 33405TIP3 H256790 7.457 11.110 4.658 0.2695 -2.4732 -2.7219 33406TIP3 OH256791 5.675 5.226 3.848 0.1573 -0.4402 0.0896 33406TIP3 H156792 5.627 5.202 3.769 -0.9267 -1.0193 0.9001 33406TIP3 H256793 5.634 5.308 3.878 0.4537 -0.3092 0.1421 33407TIP3 OH256794 5.207 7.916 0.531 0.2042 0.2651 -0.2076 33407TIP3 H156795 5.181 8.005 0.507 1.7067 0.7953 -0.0024 33407TIP3 H256796 5.241 7.925 0.621 1.7400 -0.1962 -0.7115 33408TIP3 OH256797 1.131 1.964 0.779 -0.8593 0.5324 -0.5560 33408TIP3 H156798 1.075 2.028 0.824 0.6077 0.4184 1.5580 33408TIP3 H256799 1.154 1.901 0.847 0.6771 -0.2055 -1.7244 33409TIP3 OH256800 1.298 11.522 13.297 -0.5544 0.5676 -0.3253 33409TIP3 H156801 1.319 11.438 13.338 0.1119 -0.7682 -3.1891 33409TIP3 H256802 1.381 11.571 13.299 -0.1125 -0.1062 -1.3625 33410TIP3 OH256803 6.913 8.113 9.744 0.5780 -0.3040 0.0571 33410TIP3 H156804 6.942 8.193 9.701 -0.8767 1.2353 1.7560 33410TIP3 H256805 6.962 8.111 9.826 -0.9200 0.0655 1.0105 33411TIP3 OH256806 8.462 8.750 10.624 -0.1683 0.4544 0.3610 33411TIP3 H156807 8.462 8.665 10.580 2.4047 0.4155 0.2881 33411TIP3 H256808 8.418 8.734 10.708 1.2538 -1.2606 0.8349 33412TIP3 OH256809 7.013 3.224 12.501 -0.3299 -0.9572 -0.0249 33412TIP3 H156810 6.994 3.184 12.416 -1.0674 0.7903 -0.7166 33412TIP3 H256811 6.942 3.193 12.558 -0.5146 -1.1595 -0.3612 33413TIP3 OH256812 10.374 6.827 1.249 -0.4113 0.3212 0.3913 33413TIP3 H156813 10.306 6.883 1.287 -1.0248 0.0655 -0.3011 33413TIP3 H256814 10.448 6.835 1.309 0.2667 3.4818 -0.7098 33414TIP3 OH256815 2.203 11.201 0.564 0.5457 -0.0876 0.1224 33414TIP3 H156816 2.151 11.123 0.580 1.5600 -0.4073 2.2350 33414TIP3 H256817 2.264 11.176 0.494 0.0090 -0.7538 -0.1053 33415TIP3 OH256818 10.005 11.405 11.347 0.0443 0.6273 -0.0190 33415TIP3 H156819 9.925 11.378 11.301 2.0385 -1.2692 -2.7624 33415TIP3 H256820 10.019 11.336 11.412 0.4126 -0.1743 -0.9058 33416TIP3 OH256821 7.624 7.233 13.302 0.1987 0.1415 0.1099 33416TIP3 H156822 7.615 7.294 13.376 -1.3885 0.5538 -0.3874 33416TIP3 H256823 7.681 7.279 13.240 1.1000 0.0164 0.8094 33417TIP3 OH256824 10.765 5.033 1.560 -0.0406 -0.1727 0.3817 33417TIP3 H156825 10.793 4.945 1.533 2.4099 0.0859 1.8049 33417TIP3 H256826 10.836 5.091 1.533 -0.8801 1.1399 0.8816 33418TIP3 OH256827 7.705 11.095 11.955 -0.2029 0.5135 0.1764 33418TIP3 H156828 7.715 11.008 11.995 0.2939 0.5712 0.1774 33418TIP3 H256829 7.616 11.094 11.918 -0.0795 -0.1150 -0.1125 33419TIP3 OH256830 9.329 0.712 10.931 0.3451 -0.3952 -0.2665 33419TIP3 H156831 9.239 0.685 10.949 0.9674 -1.1538 2.1093 33419TIP3 H256832 9.371 0.634 10.895 0.8141 -1.0757 1.6520 33420TIP3 OH256833 8.346 9.230 3.660 0.4018 -0.1235 0.4198 33420TIP3 H156834 8.387 9.205 3.743 1.9604 -0.6435 -0.4622 33420TIP3 H256835 8.312 9.148 3.624 -1.4776 0.2894 1.1102 33421TIP3 OH256836 4.982 9.954 0.992 -0.2133 0.4694 -0.0411 33421TIP3 H156837 5.034 10.033 1.008 -0.5108 0.9589 -1.3280 33421TIP3 H256838 4.893 9.987 0.977 -0.6419 -0.2462 0.8317 33422TIP3 OH256839 7.912 7.225 12.521 0.6868 0.0879 -0.0935 33422TIP3 H156840 7.824 7.245 12.555 0.7188 -1.9766 1.4422 33422TIP3 H256841 7.899 7.149 12.464 1.3361 0.4877 -0.7862 33423TIP3 OH256842 9.417 1.911 11.882 0.2051 0.7200 -0.4985 33423TIP3 H156843 9.360 1.854 11.831 0.1201 0.6863 -0.3653 33423TIP3 H256844 9.425 1.990 11.828 -0.6403 1.0549 -0.1422 33424TIP3 OH256845 5.848 8.820 3.901 -0.3746 0.5349 0.0309 33424TIP3 H156846 5.816 8.910 3.895 -0.9798 0.3296 0.0251 33424TIP3 H256847 5.891 8.816 3.986 -2.0892 0.3170 0.9407 33425TIP3 OH256848 2.437 7.343 0.327 0.6357 -0.3522 0.2600 33425TIP3 H156849 2.496 7.268 0.322 -0.7055 -1.6266 2.0556 33425TIP3 H256850 2.350 7.305 0.314 -0.0620 0.8837 1.1201 33426TIP3 OH256851 9.791 8.685 10.822 0.0568 0.3914 0.6233 33426TIP3 H156852 9.783 8.594 10.851 -1.0599 -0.4003 -1.9212 33426TIP3 H256853 9.701 8.714 10.810 0.4423 1.2782 -0.2018 33427TIP3 OH256854 10.827 9.862 2.080 0.0802 -0.6750 0.2474 33427TIP3 H156855 10.768 9.930 2.048 -0.5107 -1.6023 -0.7176 33427TIP3 H256856 10.783 9.827 2.158 0.1177 -0.3341 0.4239 33428TIP3 OH256857 4.182 11.123 0.961 0.2252 0.4198 0.1518 33428TIP3 H156858 4.226 11.060 0.904 -0.2874 0.9276 -0.8312 33428TIP3 H256859 4.251 11.184 0.987 0.0106 1.7130 -2.0718 33429TIP3 OH256860 8.800 9.550 0.402 0.4457 0.2818 -0.4198 33429TIP3 H156861 8.792 9.596 0.319 1.5317 2.0966 0.4209 33429TIP3 H256862 8.764 9.610 0.467 0.6281 -0.6434 0.5738 33430TIP3 OH256863 3.716 1.742 13.352 -0.5112 0.2391 0.6855 33430TIP3 H156864 3.801 1.728 13.310 0.2295 2.1829 1.4300 33430TIP3 H256865 3.728 1.711 13.442 -0.9855 -0.5983 0.4704 33431TIP3 OH256866 7.156 0.277 2.479 0.3201 -0.0854 0.3154 33431TIP3 H156867 7.079 0.221 2.487 0.5361 -0.4113 0.1576 33431TIP3 H256868 7.217 0.226 2.426 1.6585 -0.9446 2.5555 33432TIP3 OH256869 6.369 10.183 10.811 0.2475 -0.2777 0.2885 33432TIP3 H156870 6.305 10.161 10.743 1.3513 -0.7910 -0.6193 33432TIP3 H256871 6.362 10.112 10.875 1.1025 -1.2827 -0.6924 33433TIP3 OH256872 3.170 0.671 3.422 -0.0718 0.1163 -0.6002 33433TIP3 H156873 3.110 0.698 3.491 -0.0198 0.1065 -0.5506 33433TIP3 H256874 3.168 0.575 3.425 -0.5022 0.1114 -0.9916 33434TIP3 OH256875 9.553 2.834 3.332 0.2074 -0.3964 -0.6406 33434TIP3 H156876 9.620 2.848 3.399 0.2068 1.5654 -1.0092 33434TIP3 H256877 9.545 2.918 3.287 -3.0058 -0.3025 -0.1313 33435TIP3 OH256878 8.351 9.029 12.804 -0.3027 0.5469 -0.0891 33435TIP3 H156879 8.427 9.032 12.746 -0.2865 -0.2130 -0.1238 33435TIP3 H256880 8.386 9.052 12.890 -0.2224 1.1416 -0.2779 33436TIP3 OH256881 1.863 5.109 4.061 -0.4389 -0.3773 0.2679 33436TIP3 H156882 1.781 5.152 4.084 0.6089 1.0185 1.6781 33436TIP3 H256883 1.901 5.165 3.993 -1.0624 -1.5583 -1.0990 33437TIP3 OH256884 2.623 0.670 13.089 -0.2238 -0.2424 0.3596 33437TIP3 H156885 2.672 0.748 13.064 -1.9647 1.0230 0.6737 33437TIP3 H256886 2.557 0.660 13.020 -1.3886 -0.1254 1.4173 33438TIP3 OH256887 0.153 8.435 12.344 -0.2608 0.1293 -0.0709 33438TIP3 H156888 0.238 8.440 12.299 0.2840 -1.4262 0.7086 33438TIP3 H256889 0.100 8.504 12.302 1.3237 1.0586 -0.6685 33439TIP3 OH256890 3.368 10.994 8.730 -0.1043 0.0793 -1.0082 33439TIP3 H156891 3.272 10.987 8.727 -0.1768 0.8622 -0.7296 33439TIP3 H256892 3.399 10.907 8.708 -0.9196 -1.6359 3.5732 33440TIP3 OH256893 11.560 0.117 10.418 -0.1922 -0.3570 0.1047 33440TIP3 H156894 11.580 0.123 10.511 -1.2268 2.6584 0.2319 33440TIP3 H256895 11.643 0.093 10.377 1.1010 1.4305 1.5306 33441TIP3 OH256896 3.838 10.071 11.218 -0.1909 -0.1925 0.1380 33441TIP3 H156897 3.923 10.074 11.174 0.2050 1.0366 0.9064 33441TIP3 H256898 3.796 10.153 11.193 -0.4327 -0.0100 1.1148 33442TIP3 OH256899 2.775 5.010 3.841 0.2803 -0.9105 -0.3841 33442TIP3 H156900 2.805 5.089 3.796 -1.0686 -0.6272 -0.8311 33442TIP3 H256901 2.696 5.037 3.888 -0.2670 -2.0116 -0.6273 33443TIP3 OH256902 3.785 6.956 4.318 0.2235 0.3235 0.4302 33443TIP3 H156903 3.827 7.042 4.328 1.5092 0.0850 -2.1320 33443TIP3 H256904 3.698 6.968 4.354 0.4492 2.6602 0.3478 33444TIP3 OH256905 6.318 8.992 3.400 0.3879 0.1510 0.0711 33444TIP3 H156906 6.403 8.963 3.433 -0.1108 -1.5276 -0.0024 33444TIP3 H256907 6.296 8.928 3.332 -0.8666 0.6346 -0.0079 33445TIP3 OH256908 5.145 0.492 11.034 -0.2008 0.2272 -0.6069 33445TIP3 H156909 5.083 0.420 11.025 -0.4573 0.3552 0.1032 33445TIP3 H256910 5.190 0.496 10.949 1.5255 -2.3079 0.0549 33446TIP3 OH256911 3.430 7.528 10.983 -0.0923 0.4864 0.1618 33446TIP3 H156912 3.467 7.447 11.017 2.0775 1.2960 -0.1135 33446TIP3 H256913 3.352 7.501 10.935 0.3129 -1.3658 0.4755 33447TIP3 OH256914 2.475 7.580 13.229 -0.5828 0.0890 0.4323 33447TIP3 H156915 2.413 7.640 13.271 -3.6037 -0.4262 -2.7272 33447TIP3 H256916 2.493 7.620 13.144 0.0642 -1.8073 -0.3911 33448TIP3 OH256917 4.033 9.568 12.713 -0.2055 -0.3331 0.4367 33448TIP3 H156918 4.068 9.605 12.632 -1.9822 1.9531 0.5996 33448TIP3 H256919 3.947 9.534 12.688 -1.0069 0.8877 1.3992 33449TIP3 OH256920 8.117 10.769 3.001 0.0134 0.3352 0.6036 33449TIP3 H156921 8.070 10.705 2.948 -0.4800 0.6089 0.6939 33449TIP3 H256922 8.106 10.852 2.954 -1.3335 0.7849 1.6339 33450TIP3 OH256923 7.518 3.742 2.918 -0.0459 -0.2937 0.2654 33450TIP3 H156924 7.558 3.682 2.981 0.3262 -0.5955 -0.2474 33450TIP3 H256925 7.555 3.716 2.833 -1.9730 -1.1837 -0.3728 33451TIP3 OH256926 3.286 7.920 4.152 -0.2105 0.2397 0.0859 33451TIP3 H156927 3.238 8.001 4.134 -0.8939 -0.3168 -0.6332 33451TIP3 H256928 3.230 7.872 4.213 0.4551 0.5402 0.9591 33452TIP3 OH256929 1.717 6.836 1.882 0.1461 -0.1002 0.1575 33452TIP3 H156930 1.671 6.918 1.864 0.3507 0.2062 0.9967 33452TIP3 H256931 1.650 6.769 1.869 -0.1486 0.2289 -0.0713 33453TIP3 OH256932 8.372 2.235 0.309 0.0890 -0.1621 0.2690 33453TIP3 H156933 8.447 2.289 0.286 1.1223 -1.0419 1.4543 33453TIP3 H256934 8.334 2.209 0.224 1.2751 0.0628 -0.3498 33454TIP3 OH256935 5.100 1.208 12.677 0.1991 0.7381 0.6288 33454TIP3 H156936 5.150 1.140 12.722 1.3769 -0.5975 -2.4294 33454TIP3 H256937 5.157 1.237 12.606 -1.7703 2.1990 -0.4533 33455TIP3 OH256938 9.563 9.881 1.763 0.4526 0.4190 0.2576 33455TIP3 H156939 9.648 9.861 1.724 -0.0414 -0.0256 -0.6113 33455TIP3 H256940 9.517 9.797 1.764 -0.1307 0.7372 0.3462 33456TIP3 OH256941 6.459 11.571 9.190 0.7078 0.2872 -0.8047 33456TIP3 H156942 6.395 11.599 9.124 1.4967 2.8476 -0.5832 33456TIP3 H256943 6.534 11.539 9.140 -0.4730 -2.3573 -1.0640 33457TIP3 OH256944 9.047 10.774 0.201 0.1727 -0.2640 0.0100 33457TIP3 H156945 9.006 10.759 0.116 0.9169 1.2338 -0.6374 33457TIP3 H256946 9.049 10.687 0.242 -1.4124 -0.7771 -0.9193 33458TIP3 OH256947 3.250 0.944 13.076 0.0365 0.5002 0.5138 33458TIP3 H156948 3.156 0.933 13.094 0.1345 -1.4694 0.0532 33458TIP3 H256949 3.276 1.018 13.131 -1.6808 0.7821 1.0235 33459TIP3 OH256950 10.823 7.722 3.446 0.0303 0.0662 -0.0182 33459TIP3 H156951 10.737 7.722 3.487 0.0238 0.4445 -0.0319 33459TIP3 H256952 10.861 7.807 3.469 0.5474 -0.2458 0.2951 33460TIP3 OH256953 10.347 7.835 2.777 -0.3280 -0.0361 0.4510 33460TIP3 H156954 10.391 7.920 2.771 0.5733 -0.3679 1.9183 33460TIP3 H256955 10.336 7.808 2.686 2.2138 0.2133 -0.0120 33461TIP3 OH256956 9.088 10.132 0.872 0.4720 -0.2191 -0.0611 33461TIP3 H156957 9.060 10.187 0.799 -0.8876 -0.6466 0.1169 33461TIP3 H256958 9.046 10.170 0.949 0.1839 -0.9970 0.1811 33462TIP3 OH256959 10.411 2.211 4.345 -0.8294 0.5282 -0.1893 33462TIP3 H156960 10.489 2.265 4.357 -0.9726 0.6933 -0.0162 33462TIP3 H256961 10.423 2.137 4.405 -1.7769 1.6004 1.3712 33463TIP3 OH256962 6.303 3.483 2.699 0.1121 0.7404 -0.3219 33463TIP3 H156963 6.281 3.390 2.690 0.7744 0.3539 1.5927 33463TIP3 H256964 6.393 3.489 2.670 0.7678 0.3379 1.4774 33464TIP3 OH256965 7.499 3.530 0.469 -0.3167 0.0143 0.3364 33464TIP3 H156966 7.540 3.475 0.536 0.5857 0.2345 -0.0093 33464TIP3 H256967 7.519 3.619 0.496 0.7319 0.0918 -0.6072 33465TIP3 OH256968 11.504 7.428 1.184 0.0360 0.1350 1.2400 33465TIP3 H156969 11.564 7.357 1.210 -0.1713 -0.3934 0.3148 33465TIP3 H256970 11.561 7.503 1.170 0.1201 0.5876 3.6252 33466TIP3 OH256971 8.017 11.321 0.786 -0.4278 -0.3700 0.3419 33466TIP3 H156972 7.948 11.367 0.834 1.6435 1.0681 2.1778 33466TIP3 H256973 7.993 11.229 0.792 -2.4970 0.1158 0.3253 33467TIP3 OH256974 11.222 8.878 5.043 -0.3580 -0.2469 -0.5701 33467TIP3 H156975 11.212 8.786 5.018 0.7231 -0.7613 0.7304 33467TIP3 H256976 11.316 8.888 5.057 -0.5787 0.7946 0.2578 33468TIP3 OH256977 2.088 8.053 11.605 0.0899 0.1791 0.0614 33468TIP3 H156978 1.995 8.053 11.584 0.4494 -1.5777 -1.8538 33468TIP3 H256979 2.110 8.146 11.618 -1.5984 0.7609 -0.9815 33469TIP3 OH256980 8.406 8.255 1.019 -0.3679 -0.5025 0.2114 33469TIP3 H156981 8.335 8.319 1.029 0.0778 0.0731 -0.2422 33469TIP3 H256982 8.484 8.308 1.002 -0.4520 -1.1914 -3.0638 33470TIP3 OH256983 5.771 9.735 4.129 -0.1710 -0.1259 -0.7298 33470TIP3 H156984 5.708 9.751 4.059 -3.1442 2.6331 2.2002 33470TIP3 H256985 5.804 9.822 4.152 1.3265 -1.0190 0.7664 33471TIP3 OH256986 10.027 9.919 3.836 -0.0411 -0.6574 0.1410 33471TIP3 H156987 10.043 9.949 3.747 -2.7339 0.8028 0.0527 33471TIP3 H256988 9.972 9.841 3.826 -0.7449 -0.2195 0.5031 33472TIP3 OH256989 10.487 11.452 1.009 -0.3096 0.0809 0.3079 33472TIP3 H156990 10.542 11.385 1.049 -1.2864 -2.0627 -1.7114 33472TIP3 H256991 10.517 11.456 0.918 -2.6907 -0.3608 -0.5593 33473TIP3 OH256992 4.281 6.436 3.535 -0.2070 0.4803 0.4586 33473TIP3 H156993 4.194 6.417 3.571 -1.5975 0.3889 -2.6623 33473TIP3 H256994 4.264 6.489 3.457 2.5485 0.2784 -0.3794 33474TIP3 OH256995 7.956 6.526 5.292 0.0870 0.6919 -0.3822 33474TIP3 H156996 7.887 6.583 5.327 0.2013 0.8944 -0.4846 33474TIP3 H256997 8.018 6.587 5.251 -0.2977 0.4236 -1.3840 33475TIP3 OH256998 7.259 4.101 1.719 -0.6425 0.1037 -0.1840 33475TIP3 H156999 7.318 4.163 1.761 -1.1399 2.1326 -2.2819 33475TIP3 H257000 7.266 4.121 1.625 -0.7725 -3.1014 -1.0068 33476TIP3 OH257001 10.106 2.923 11.856 -0.0742 0.1813 -0.1861 33476TIP3 H157002 10.078 2.966 11.937 -1.2433 -0.3716 -0.2661 33476TIP3 H257003 10.053 2.843 11.853 1.7635 -1.0871 -0.2278 33477TIP3 OH257004 1.196 2.110 0.418 0.3383 0.3134 -0.4365 33477TIP3 H157005 1.158 2.023 0.403 -0.3279 0.6648 -0.8272 33477TIP3 H257006 1.129 2.157 0.468 0.2587 0.9344 -1.1217 33478TIP3 OH257007 3.023 1.712 4.766 -0.5198 0.4612 -0.0441 33478TIP3 H157008 3.069 1.679 4.689 0.5563 0.2636 0.6547 33478TIP3 H257009 3.090 1.760 4.815 -1.5910 2.0866 -0.0800 33479TIP3 OH257010 11.249 4.088 1.380 0.0936 0.0645 -0.1689 33479TIP3 H157011 11.246 4.178 1.412 1.0090 -0.1480 0.5848 33479TIP3 H257012 11.259 4.035 1.460 -0.5059 -0.7051 -0.5962 33480TIP3 OH257013 7.856 9.336 13.400 -0.0269 -0.4541 0.2454 33480TIP3 H157014 7.765 9.357 13.377 -0.4096 -0.9747 1.2100 33480TIP3 H257015 7.851 9.308 13.492 1.1667 -0.1483 0.4089 33481TIP3 OH257016 7.710 9.412 4.521 -0.1220 0.4540 0.1277 33481TIP3 H157017 7.715 9.386 4.613 0.2559 2.6892 0.8108 33481TIP3 H257018 7.632 9.466 4.516 0.5230 1.3489 -0.5769 33482TIP3 OH257019 5.090 8.484 12.511 0.9600 -0.2513 -0.4315 33482TIP3 H157020 5.151 8.416 12.538 0.6413 -0.3554 0.0422 33482TIP3 H257021 5.036 8.500 12.589 1.8234 1.4101 -0.1423 33483TIP3 OH257022 5.169 2.350 13.134 0.0874 -0.3671 0.1203 33483TIP3 H157023 5.076 2.370 13.144 -0.3013 -1.5907 -0.7183 33483TIP3 H257024 5.193 2.305 13.214 -0.1157 -0.2911 0.2242 33484TIP3 OH257025 4.926 10.164 11.502 -0.0607 -0.3425 -0.0329 33484TIP3 H157026 4.930 10.085 11.447 0.3825 0.3688 -1.0473 33484TIP3 H257027 5.017 10.196 11.503 0.0997 -0.7547 1.7511 33485TIP3 OH257028 10.044 6.145 12.553 -0.0406 0.1274 0.3699 33485TIP3 H157029 9.966 6.172 12.503 -0.2005 0.1243 0.6168 33485TIP3 H257030 10.091 6.227 12.569 -0.6114 0.2958 1.2623 33486TIP3 OH257031 6.745 6.963 3.833 -0.0686 0.0356 -0.2870 33486TIP3 H157032 6.740 7.011 3.750 1.5524 -0.7364 -0.8835 33486TIP3 H257033 6.830 6.919 3.829 -0.7907 -1.5584 0.9460 33487TIP3 OH257034 7.632 3.172 3.795 -0.2832 0.4080 0.0633 33487TIP3 H157035 7.594 3.086 3.811 2.5626 -1.3781 -1.9223 33487TIP3 H257036 7.596 3.199 3.711 2.5482 -1.3265 -1.8642 33488TIP3 OH257037 8.879 7.315 9.562 -0.2079 -0.3755 0.0194 33488TIP3 H157038 8.974 7.327 9.570 -0.0926 0.6768 -2.1684 33488TIP3 H257039 8.868 7.222 9.542 0.0626 -1.1836 3.1683 33489TIP3 OH257040 6.995 0.510 5.219 -0.4284 -0.4860 0.3567 33489TIP3 H157041 6.973 0.603 5.216 -1.3088 -0.7195 -0.7863 33489TIP3 H257042 7.082 0.508 5.260 0.0561 0.9124 -0.5183 33490TIP3 OH257043 3.865 7.877 11.509 0.1550 0.5310 0.4041 33490TIP3 H157044 3.887 7.831 11.591 2.8397 -0.7141 -0.8953 33490TIP3 H257045 3.855 7.807 11.445 -2.3834 1.4689 -0.3174 33491TIP3 OH257046 8.131 4.226 10.918 -0.1197 0.1999 -0.1412 33491TIP3 H157047 8.202 4.195 10.863 0.0610 -0.5021 0.4707 33491TIP3 H257048 8.172 4.242 11.003 -0.3787 1.3349 -0.2117 33492TIP3 OH257049 7.545 2.046 1.188 0.2549 -0.1576 -0.2897 33492TIP3 H157050 7.480 2.105 1.226 -0.1370 -0.7454 -0.0263 33492TIP3 H257051 7.576 2.090 1.109 0.3061 0.6014 0.1470 33493TIP3 OH257052 0.857 9.161 13.336 -0.4162 0.9825 -0.6544 33493TIP3 H157053 0.882 9.152 13.244 1.4961 0.6159 -0.1455 33493TIP3 H257054 0.926 9.216 13.375 0.0449 -0.6638 1.0026 33494TIP3 OH257055 0.527 6.984 2.371 0.2300 0.1095 -0.2251 33494TIP3 H157056 0.521 6.989 2.467 -0.2428 1.4154 -0.2990 33494TIP3 H257057 0.616 7.014 2.352 0.3308 -0.1689 -0.1902 33495TIP3 OH257058 1.753 2.460 13.302 0.2159 -0.7775 0.1246 33495TIP3 H157059 1.839 2.457 13.260 0.5342 0.6640 0.5823 33495TIP3 H257060 1.749 2.548 13.340 -1.6041 -0.7064 -0.1653 33496TIP3 OH257061 3.450 10.394 2.583 0.3465 -0.6897 -0.4773 33496TIP3 H157062 3.527 10.339 2.600 1.2974 0.5830 -0.5360 33496TIP3 H257063 3.391 10.376 2.657 1.2976 -0.6457 0.3072 33497TIP3 OH257064 6.771 1.185 11.581 0.4123 0.4002 0.5017 33497TIP3 H157065 6.721 1.106 11.601 0.7895 -0.0226 -0.2019 33497TIP3 H257066 6.704 1.251 11.564 0.0741 -0.2094 -0.6084 33498TIP3 OH257067 0.102 7.781 4.030 0.0387 -0.3716 -0.2146 33498TIP3 H157068 0.107 7.695 4.071 0.3676 -1.0056 -1.5329 33498TIP3 H257069 0.051 7.767 3.951 -1.1741 0.9693 0.3016 33499TIP3 OH257070 10.217 4.621 3.703 0.4608 -0.4382 0.0130 33499TIP3 H157071 10.151 4.585 3.644 1.6505 -2.4263 -0.1939 33499TIP3 H257072 10.168 4.674 3.765 -1.2292 -1.1712 -0.6501 33500TIP3 OH257073 7.120 8.149 3.194 0.0304 0.1525 0.4087 33500TIP3 H157074 7.196 8.168 3.248 0.3730 0.7369 -0.2614 33500TIP3 H257075 7.077 8.075 3.237 1.2398 -0.4954 0.5258 33501TIP3 OH257076 5.430 0.437 9.874 0.2357 0.7063 -0.2095 33501TIP3 H157077 5.457 0.362 9.928 -2.4924 -1.2516 -1.3231 33501TIP3 H257078 5.504 0.497 9.877 1.8385 -1.2103 2.2376 33502TIP3 OH257079 9.010 7.559 9.287 -0.5244 0.7833 -0.4177 33502TIP3 H157080 9.043 7.503 9.357 -2.5165 2.7591 2.3260 33502TIP3 H257081 9.088 7.579 9.235 0.8778 -1.5953 0.5858 33503TIP3 OH257082 0.672 9.678 2.920 0.1513 -0.6257 0.6452 33503TIP3 H157083 0.633 9.608 2.972 -1.8639 -1.2200 -1.4854 33503TIP3 H257084 0.606 9.699 2.855 1.7509 1.4663 -0.4339 33504TIP3 OH257085 8.829 8.927 12.704 -0.2465 -0.0006 0.1928 33504TIP3 H157086 8.892 8.999 12.696 1.3725 -1.5344 -1.8487 33504TIP3 H257087 8.872 8.864 12.762 -1.3364 0.2726 1.3516 33505TIP3 OH257088 2.827 9.500 1.535 0.4015 0.0180 -0.2753 33505TIP3 H157089 2.804 9.407 1.529 -3.2480 0.5738 1.8506 33505TIP3 H257090 2.777 9.541 1.465 -0.4793 0.6503 0.6959 33506TIP3 OH257091 5.099 2.129 13.369 -0.0365 0.2808 0.1835 33506TIP3 H157092 5.118 2.158 13.458 -0.5865 -0.6957 0.6417 33506TIP3 H257093 5.015 2.168 13.348 0.2273 0.7462 -0.0288 33507TIP3 OH257094 1.257 9.460 1.026 -0.4503 0.4805 -0.1951 33507TIP3 H157095 1.219 9.427 0.945 -0.3192 0.6149 -0.3113 33507TIP3 H257096 1.345 9.423 1.028 -0.7415 -0.2127 0.3047 33508TIP3 OH257097 6.630 0.023 1.217 -0.5760 -0.2701 0.1808 33508TIP3 H157098 6.553 -0.001 1.166 1.4278 -2.5877 -2.0225 33508TIP3 H257099 6.633 0.119 1.212 -2.1551 -0.2570 -1.4818 33509TIP3 OH257100 0.033 0.125 3.488 0.0746 0.2264 0.5291 33509TIP3 H157101 0.064 0.106 3.576 -1.2034 0.8086 1.1354 33509TIP3 H257102 0.028 0.039 3.445 -2.5185 -0.5720 2.1722 33510TIP3 OH257103 9.314 8.496 3.253 -0.3811 0.0847 0.0982 33510TIP3 H157104 9.332 8.538 3.169 -0.9234 1.0792 0.4633 33510TIP3 H257105 9.219 8.480 3.252 -0.6670 1.4893 1.1074 33511TIP3 OH257106 9.984 5.095 3.643 -0.3760 -0.7085 -0.1767 33511TIP3 H157107 9.971 5.053 3.728 0.5764 1.4607 1.1130 33511TIP3 H257108 9.910 5.156 3.635 1.0005 1.1268 0.4637 33512TIP3 OH257109 8.145 9.508 3.742 0.3027 -0.0961 -0.3405 33512TIP3 H157110 8.131 9.420 3.779 1.1512 -0.7962 -1.6035 33512TIP3 H257111 8.092 9.508 3.663 1.5144 -0.0521 -1.1752 33513TIP3 OH257112 8.204 3.589 12.341 1.2161 0.4403 -0.2080 33513TIP3 H157113 8.204 3.519 12.276 0.4281 -0.4443 0.7204 33513TIP3 H257114 8.258 3.556 12.413 -0.6510 -0.0168 1.0332 33514TIP3 OH257115 6.248 10.980 -0.025 -0.2348 -0.4073 -0.6017 33514TIP3 H157116 6.259 11.002 0.067 0.0442 -0.4054 -0.6355 33514TIP3 H257117 6.303 10.902 -0.038 1.6695 0.9939 -1.3295 33515TIP3 OH257118 11.245 11.141 1.873 -0.1633 0.2776 -0.5597 33515TIP3 H157119 11.171 11.113 1.927 1.1376 -0.8465 0.7067 33515TIP3 H257120 11.286 11.060 1.845 1.0534 0.8821 -0.5721 33516TIP3 OH257121 0.184 5.346 10.126 -0.3984 -0.1236 0.1182 33516TIP3 H157122 0.122 5.418 10.116 -1.2046 -0.9766 -1.2989 33516TIP3 H257123 0.246 5.377 10.192 1.0901 3.1800 -2.5091 33517TIP3 OH257124 0.349 0.924 1.539 -0.5832 0.2839 -0.1919 33517TIP3 H157125 0.380 1.013 1.555 -0.1044 -0.0959 1.1299 33517TIP3 H257126 0.417 0.868 1.577 -2.1937 -0.5937 1.6034 33518TIP3 OH257127 7.595 4.234 0.874 0.3694 -0.1220 0.1249 33518TIP3 H157128 7.668 4.287 0.907 0.4305 0.0530 -0.2834 33518TIP3 H257129 7.526 4.246 0.938 0.0502 1.2179 -0.4280 33519TIP3 OH257130 1.361 3.248 0.699 -0.9935 -0.3418 -0.0704 33519TIP3 H157131 1.333 3.334 0.731 -3.1199 -0.5626 -1.1676 33519TIP3 H257132 1.433 3.267 0.640 -0.5626 0.5454 0.7050 33520TIP3 OH257133 2.181 5.413 0.405 0.3609 -0.0065 -0.4804 33520TIP3 H157134 2.086 5.405 0.405 0.2288 1.2347 -0.3631 33520TIP3 H257135 2.198 5.490 0.351 1.2975 -0.1971 -0.4722 33521TIP3 OH257136 11.240 4.775 0.138 -0.2179 -0.4534 0.1929 33521TIP3 H157137 11.155 4.795 0.099 -0.9947 -0.0463 1.9748 33521TIP3 H257138 11.244 4.831 0.216 1.6911 -0.4681 0.1559 33522TIP3 OH257139 8.140 5.087 2.491 -0.3194 -0.8299 -0.1963 33522TIP3 H157140 8.142 5.142 2.570 0.1299 -1.1657 0.0326 33522TIP3 H257141 8.048 5.068 2.478 -0.5738 0.6388 -0.7444 33523TIP3 OH257142 9.121 10.987 12.147 -0.5109 0.7267 0.2702 33523TIP3 H157143 9.032 11.010 12.121 0.0823 0.0551 -2.8624 33523TIP3 H257144 9.167 10.973 12.064 2.6680 1.5097 1.7261 33524TIP3 OH257145 11.509 1.028 4.011 -0.4288 -0.1442 0.3252 33524TIP3 H157146 11.593 0.983 4.019 -1.1086 -1.1676 2.3721 33524TIP3 H257147 11.532 1.121 4.009 0.7539 -0.4203 0.4125 33525TIP3 OH257148 4.340 8.576 0.901 0.7030 0.6447 -0.0708 33525TIP3 H157149 4.301 8.659 0.927 0.6648 0.1968 1.3534 33525TIP3 H257150 4.371 8.591 0.811 0.9133 2.2546 0.2466 33526TIP3 OH257151 6.888 6.726 0.634 -0.2433 -0.1046 -0.2146 33526TIP3 H157152 6.856 6.669 0.704 0.2616 0.5487 0.5639 33526TIP3 H257153 6.919 6.804 0.679 1.8135 -0.4175 -0.9731 33527TIP3 OH257154 6.225 2.340 10.125 -0.4252 -0.7896 -0.1775 33527TIP3 H157155 6.298 2.368 10.070 -2.5400 1.0177 -2.2810 33527TIP3 H257156 6.238 2.385 10.208 -0.4607 1.6501 -1.4119 33528TIP3 OH257157 5.942 9.762 2.291 -0.5972 -0.3741 0.2107 33528TIP3 H157158 5.993 9.764 2.210 -0.5052 0.6267 0.2753 33528TIP3 H257159 6.000 9.722 2.355 0.3941 1.3054 0.4351 33529TIP3 OH257160 7.368 9.742 10.779 -0.3564 -0.3932 -0.2589 33529TIP3 H157161 7.456 9.779 10.793 -1.2001 2.0066 -0.7754 33529TIP3 H257162 7.332 9.795 10.708 -1.7123 -2.3042 -1.0497 33530TIP3 OH257163 9.886 6.233 4.909 -0.4876 -0.2032 0.2023 33530TIP3 H157164 9.917 6.146 4.934 0.0247 0.6559 2.7880 33530TIP3 H257165 9.946 6.294 4.952 -1.4614 1.4607 -0.6840 33531TIP3 OH257166 5.719 9.747 12.415 0.5852 0.2694 0.0495 33531TIP3 H157167 5.637 9.796 12.409 2.1941 3.5104 1.8667 33531TIP3 H257168 5.737 9.719 12.325 -3.1937 -2.0094 -0.1769 33532TIP3 OH257169 0.029 1.451 13.563 0.1219 -0.2867 -0.2444 33532TIP3 H157170 0.021 1.355 13.558 0.4087 -0.2790 -1.1194 33532TIP3 H257171 0.073 1.475 13.481 -0.9610 0.7018 -0.5610 33533TIP3 OH257172 6.366 4.027 0.268 -0.1448 -0.2783 -0.0369 33533TIP3 H157173 6.357 4.082 0.190 -2.4841 0.5540 0.7203 33533TIP3 H257174 6.294 3.964 0.261 1.0368 -1.7209 0.3258 33534TIP3 OH257175 6.308 9.094 1.270 0.2165 0.0246 0.1355 33534TIP3 H157176 6.238 9.107 1.207 0.2106 -1.8371 -0.2969 33534TIP3 H257177 6.389 9.101 1.219 0.2486 -0.4350 0.1188 33535TIP3 OH257178 2.045 2.782 1.869 0.1456 -0.1666 -0.3319 33535TIP3 H157179 2.037 2.788 1.774 -0.3819 -0.9949 -0.3421 33535TIP3 H257180 1.981 2.845 1.902 0.9205 0.7559 -0.5118 33536TIP3 OH257181 10.002 0.526 13.289 -0.2472 -0.4686 -0.1441 33536TIP3 H157182 9.945 0.603 13.298 0.0984 -0.1468 -0.7204 33536TIP3 H257183 9.958 0.471 13.225 1.3393 0.9576 -2.5880 33537TIP3 OH257184 2.507 9.755 5.397 -0.6766 -0.5730 -0.3805 33537TIP3 H157185 2.592 9.788 5.426 -0.1358 -1.5431 -0.8086 33537TIP3 H257186 2.500 9.785 5.306 -0.9172 -0.2625 -0.2602 33538TIP3 OH257187 0.670 1.651 4.069 0.2332 0.5246 0.8784 33538TIP3 H157188 0.749 1.623 4.023 0.8968 -0.4198 2.5042 33538TIP3 H257189 0.685 1.743 4.090 0.3361 0.6956 0.0975 33539TIP3 OH257190 9.032 10.985 3.242 0.3147 0.0180 -0.3298 33539TIP3 H157191 8.964 11.017 3.302 1.0028 2.1158 -0.5970 33539TIP3 H257192 9.051 10.896 3.272 -2.0113 -0.3738 0.1948 33540TIP3 OH257193 9.391 3.791 13.219 0.5244 0.0335 0.2786 33540TIP3 H157194 9.433 3.710 13.192 -1.0240 -1.2440 1.5335 33540TIP3 H257195 9.464 3.852 13.232 1.6842 -1.0107 -1.0563 33541TIP3 OH257196 6.182 10.527 9.540 -0.2891 0.7664 0.0654 33541TIP3 H157197 6.092 10.533 9.507 -0.9915 0.1657 1.7375 33541TIP3 H257198 6.205 10.434 9.529 -0.3804 0.6450 0.8465 33542TIP3 OH257199 7.361 9.368 4.615 -0.0317 0.4569 0.0141 33542TIP3 H157200 7.425 9.436 4.594 1.3628 -0.4870 1.0852 33542TIP3 H257201 7.298 9.412 4.672 0.2767 1.1176 -0.1384 33543TIP3 OH257202 2.352 9.200 0.822 -0.1016 0.0950 0.0861 33543TIP3 H157203 2.409 9.168 0.752 1.1714 3.2878 -0.5027 33543TIP3 H257204 2.406 9.199 0.900 0.8684 2.9394 -0.4347 33544TIP3 OH257205 3.663 0.697 2.795 0.1533 0.2617 0.0490 33544TIP3 H157206 3.736 0.726 2.741 1.0448 -0.7737 0.6725 33544TIP3 H257207 3.599 0.663 2.732 0.7984 -0.1000 -0.4218 33545TIP3 OH257208 8.536 1.673 2.440 -0.6036 -0.2036 -0.2704 33545TIP3 H157209 8.521 1.596 2.495 -0.9972 0.3853 0.4535 33545TIP3 H257210 8.474 1.739 2.472 0.7230 0.9079 0.0801 33546TIP3 OH257211 7.176 3.415 13.388 0.4004 -0.6219 0.3035 33546TIP3 H157212 7.151 3.429 13.297 -1.0307 -0.2168 0.7242 33546TIP3 H257213 7.218 3.329 13.388 1.5823 -0.0797 -0.9245 33547TIP3 OH257214 0.352 4.231 2.104 0.5262 -0.0853 0.1880 33547TIP3 H157215 0.313 4.165 2.162 3.2026 -1.7836 0.2274 33547TIP3 H257216 0.339 4.195 2.016 -0.4681 0.7777 -0.0364 33548TIP3 OH257217 7.309 6.384 11.054 0.0901 0.4228 -0.2207 33548TIP3 H157218 7.236 6.435 11.018 -0.9217 -0.0783 1.0268 33548TIP3 H257219 7.267 6.306 11.091 1.4228 -0.5162 -0.6242 33549TIP3 OH257220 0.840 0.442 1.865 -0.0511 -0.1879 0.1214 33549TIP3 H157221 0.900 0.368 1.863 0.4872 0.2464 0.0980 33549TIP3 H257222 0.779 0.425 1.793 -0.3448 -0.9446 0.5338 33550TIP3 OH257223 6.972 0.292 5.050 -0.5409 0.7422 0.1508 33550TIP3 H157224 6.958 0.219 5.111 -3.7855 1.5656 0.5945 33550TIP3 H257225 6.982 0.369 5.106 -0.2622 1.0622 -0.3324 33551TIP3 OH257226 7.787 11.275 12.926 0.1352 0.8742 0.2408 33551TIP3 H157227 7.829 11.197 12.890 -0.1399 1.5385 -1.6306 33551TIP3 H257228 7.734 11.242 12.998 -0.7724 -0.8428 -1.1369 33552TIP3 OH257229 9.842 2.793 4.618 0.0728 -0.3266 -0.2589 33552TIP3 H157230 9.795 2.876 4.617 0.5206 -0.0266 0.9140 33552TIP3 H257231 9.782 2.733 4.663 -0.4485 -0.7823 -1.5300 33553TIP3 OH257232 1.409 7.488 9.558 -0.5052 -0.1796 0.1143 33553TIP3 H157233 1.319 7.520 9.563 -0.7745 -0.9416 0.2168 33553TIP3 H257234 1.412 7.439 9.475 -0.3868 -0.7485 0.4495 33554TIP3 OH257235 8.805 5.953 4.626 -0.1054 0.4675 -0.1776 33554TIP3 H157236 8.836 6.043 4.612 -2.0496 1.5387 1.7803 33554TIP3 H257237 8.722 5.964 4.673 0.0277 -2.3895 0.8801 33555TIP3 OH257238 7.042 9.308 11.192 -0.1416 0.1138 0.4187 33555TIP3 H157239 7.131 9.281 11.215 -0.6244 -0.9126 1.1464 33555TIP3 H257240 6.990 9.228 11.200 -1.0005 0.5291 -0.7531 33556TIP3 OH257241 8.292 4.147 12.823 0.1197 -0.5079 0.1717 33556TIP3 H157242 8.215 4.159 12.877 0.0650 -0.5195 0.0965 33556TIP3 H257243 8.263 4.167 12.734 0.0783 -0.9867 0.0722 33557TIP3 OH257244 3.948 2.064 2.676 0.0853 0.5657 -0.7312 33557TIP3 H157245 4.035 2.030 2.655 0.3627 0.4183 0.5755 33557TIP3 H257246 3.944 2.062 2.772 -1.2252 0.9052 -0.7624 33558TIP3 OH257247 11.524 9.141 12.136 -0.4331 0.2569 0.3184 33558TIP3 H157248 11.601 9.197 12.128 1.1549 -1.8670 -0.1933 33558TIP3 H257249 11.458 9.183 12.080 1.6129 0.2084 -2.3492 33559TIP3 OH257250 8.017 6.461 12.735 -0.4727 -0.3109 0.2751 33559TIP3 H157251 8.093 6.406 12.756 0.8286 1.2285 -0.2652 33559TIP3 H257252 8.048 6.520 12.667 -1.9562 0.8341 0.5524 33560TIP3 OH257253 8.432 0.149 1.336 0.5295 0.5994 -0.3477 33560TIP3 H157254 8.414 0.107 1.420 1.3652 -1.0496 -0.9559 33560TIP3 H257255 8.518 0.116 1.310 0.9305 2.1911 -1.2016 33561TIP3 OH257256 0.448 11.390 11.357 0.0309 0.1894 0.0461 33561TIP3 H157257 0.475 11.325 11.421 0.4609 0.4838 0.1739 33561TIP3 H257258 0.530 11.432 11.330 -0.2256 0.6030 -0.1103 33562TIP3 OH257259 1.790 3.265 13.608 0.0072 -0.3666 0.4029 33562TIP3 H157260 1.868 3.232 13.653 0.8085 -0.7476 -1.1999 33562TIP3 H257261 1.799 3.233 13.518 -1.9937 -0.3915 0.1699 33563TIP3 OH257262 9.590 8.557 1.798 -0.6150 0.6205 -0.0477 33563TIP3 H157263 9.652 8.615 1.842 1.0710 -1.7338 0.8691 33563TIP3 H257264 9.519 8.546 1.861 0.1302 0.0001 0.7140 33564TIP3 OH257265 7.682 10.659 1.004 0.3036 0.3508 -0.7098 33564TIP3 H157266 7.591 10.631 1.003 0.4191 -0.0854 0.1344 33564TIP3 H257267 7.732 10.578 1.007 0.6288 0.4067 4.2552 33565TIP3 OH257268 11.260 0.795 0.707 -0.1230 -0.1451 0.0602 33565TIP3 H157269 11.338 0.803 0.763 -0.2428 0.3906 0.1526 33565TIP3 H257270 11.200 0.862 0.739 -0.2194 0.1326 -0.6718 33566TIP3 OH257271 9.212 4.275 2.321 0.3059 -0.1529 0.3120 33566TIP3 H157272 9.119 4.252 2.310 0.2217 0.2731 0.1175 33566TIP3 H257273 9.259 4.194 2.302 -0.0329 -0.3962 0.5038 33567TIP3 OH257274 11.502 9.705 3.044 -0.1552 0.5945 -0.5807 33567TIP3 H157275 11.415 9.691 3.081 0.5127 -0.5229 0.6296 33567TIP3 H257276 11.511 9.801 3.041 -1.9075 0.7743 -1.9913 33568TIP3 OH257277 8.899 7.736 12.911 -0.0468 0.1574 -0.8966 33568TIP3 H157278 8.841 7.800 12.952 0.5038 -1.1992 2.3092 33568TIP3 H257279 8.976 7.787 12.885 -0.2113 1.0479 0.2784 33569TIP3 OH257280 7.227 5.367 3.446 -0.3465 -0.0736 -0.5731 33569TIP3 H157281 7.310 5.412 3.433 -0.3006 -0.4191 -1.5250 33569TIP3 H257282 7.194 5.350 3.358 -1.0665 -0.6115 -0.2147 33570TIP3 OH257283 9.681 4.522 0.547 0.5100 0.0476 0.1033 33570TIP3 H157284 9.711 4.489 0.463 -2.1008 -0.2403 -0.7974 33570TIP3 H257285 9.626 4.598 0.525 2.1277 1.8149 1.7753 33571TIP3 OH257286 8.144 8.018 4.075 -0.5967 0.1069 -0.2414 33571TIP3 H157287 8.054 8.050 4.065 -1.1996 -1.3868 0.0935 33571TIP3 H257288 8.151 7.995 4.168 0.8266 2.0863 0.2139 33572TIP3 OH257289 6.470 3.321 2.052 0.5428 -0.2576 -0.1532 33572TIP3 H157290 6.433 3.257 1.992 1.7103 -0.0271 -1.1634 33572TIP3 H257291 6.534 3.370 1.999 -1.5919 3.0425 0.0160 33573TIP3 OH257292 11.146 9.323 2.920 -0.2332 0.2694 0.4532 33573TIP3 H157293 11.219 9.303 2.863 0.6447 1.0555 1.2687 33573TIP3 H257294 11.096 9.390 2.874 0.3197 0.7022 0.4774 33574TIP3 OH257295 2.700 10.386 13.156 0.1754 0.8476 0.2833 33574TIP3 H157296 2.654 10.342 13.085 -1.7502 1.2285 1.2447 33574TIP3 H257297 2.656 10.356 13.236 3.5479 -1.2136 1.6092 33575TIP3 OH257298 10.855 9.764 9.791 -0.8748 -0.1291 -0.2210 33575TIP3 H157299 10.795 9.834 9.819 -1.7857 -0.8742 -0.2512 33575TIP3 H257300 10.833 9.690 9.848 0.5918 -0.1729 0.3167 33576TIP3 OH257301 2.361 8.290 3.548 0.3376 -0.0268 0.0218 33576TIP3 H157302 2.337 8.365 3.493 -0.9051 0.0408 0.6260 33576TIP3 H257303 2.343 8.320 3.637 4.1670 0.6089 0.7506 33577TIP3 OH257304 0.107 9.262 10.890 0.1333 0.1816 0.2345 33577TIP3 H157305 0.043 9.323 10.927 -1.0413 -2.4232 2.8832 33577TIP3 H257306 0.065 9.228 10.811 -1.4625 -0.8043 1.4437 33578TIP3 OH257307 6.468 0.376 2.803 0.0832 -0.4321 0.6897 33578TIP3 H157308 6.453 0.290 2.843 -0.6683 -0.0844 1.1886 33578TIP3 H257309 6.553 0.369 2.761 0.3522 -1.2022 1.3394 33579TIP3 OH257310 5.632 7.072 0.658 -0.9070 -0.2551 0.0931 33579TIP3 H157311 5.561 7.118 0.702 -3.3032 -1.1428 -2.5243 33579TIP3 H257312 5.607 6.980 0.662 0.5124 -0.6737 -0.2133 33580TIP3 OH257313 0.026 8.933 2.193 -0.0425 0.0393 0.0718 33580TIP3 H157314 0.048 8.993 2.264 -1.3601 1.3629 -0.5664 33580TIP3 H257315 0.078 8.854 2.210 2.5095 1.6835 0.4360 33581TIP3 OH257316 10.818 11.292 3.801 0.3478 0.3949 0.3040 33581TIP3 H157317 10.739 11.239 3.814 0.0885 1.0565 1.6193 33581TIP3 H257318 10.881 11.258 3.864 0.7348 0.6016 0.0334 33582TIP3 OH257319 6.910 10.651 3.672 -0.0086 0.0349 -0.1270 33582TIP3 H157320 6.897 10.726 3.615 -0.9526 2.2453 2.7397 33582TIP3 H257321 6.822 10.614 3.684 -0.1620 0.7576 1.2454 33583TIP3 OH257322 4.247 1.143 4.624 0.3033 -0.0485 0.4921 33583TIP3 H157323 4.259 1.054 4.593 0.0757 -0.3422 1.2379 33583TIP3 H257324 4.279 1.142 4.715 -0.2025 0.4928 0.6842 33584TIP3 OH257325 6.750 6.423 11.138 0.6433 0.0469 0.2856 33584TIP3 H157326 6.722 6.387 11.054 0.7614 2.0222 -0.6652 33584TIP3 H257327 6.735 6.353 11.201 1.5084 -1.8691 -1.5151 33585TIP3 OH257328 0.311 9.147 13.313 0.0542 -0.2591 -0.7283 33585TIP3 H157329 0.228 9.167 13.355 0.5522 -0.1511 0.2393 33585TIP3 H257330 0.377 9.187 13.370 0.8886 -1.9461 -0.4425 33586TIP3 OH257331 7.227 0.705 12.412 -0.3790 -0.3945 -0.3343 33586TIP3 H157332 7.304 0.719 12.466 0.0739 -1.2723 -0.7297 33586TIP3 H257333 7.245 0.624 12.364 -1.0859 -0.0484 -1.2293 33587TIP3 OH257334 1.963 1.733 0.798 0.1472 0.2162 0.6119 33587TIP3 H157335 1.892 1.689 0.751 1.1644 1.0468 -1.9011 33587TIP3 H257336 1.921 1.778 0.870 -1.6759 -0.4112 -0.0146 33588TIP3 OH257337 8.786 0.664 2.769 0.2983 0.3365 0.2935 33588TIP3 H157338 8.810 0.579 2.732 0.9610 0.9163 -0.6750 33588TIP3 H257339 8.712 0.645 2.827 -0.5877 -0.6888 -1.0885 33589TIP3 OH257340 2.098 5.135 10.768 -0.5159 -0.2037 0.4329 33589TIP3 H157341 2.101 5.040 10.780 0.4283 -0.1976 0.3480 33589TIP3 H257342 2.160 5.152 10.696 -0.4688 0.4980 0.6292 33590TIP3 OH257343 2.908 7.747 4.294 0.2589 0.4848 0.3707 33590TIP3 H157344 2.861 7.666 4.314 0.6891 0.1961 0.2427 33590TIP3 H257345 2.999 7.729 4.320 0.2206 1.1810 1.0267 33591TIP3 OH257346 6.150 6.859 4.204 -0.1547 -0.1130 -0.0647 33591TIP3 H157347 6.196 6.917 4.264 -0.0883 -0.4714 0.2341 33591TIP3 H257348 6.122 6.916 4.132 1.1087 0.0334 -0.4617 33592TIP3 OH257349 0.894 8.331 13.015 -0.2317 -0.8619 -0.0639 33592TIP3 H157350 0.841 8.391 13.068 1.2600 0.8425 -0.4257 33592TIP3 H257351 0.869 8.244 13.046 -2.0219 -0.0621 0.9080 33593TIP3 OH257352 2.717 9.865 11.958 0.3477 -0.2796 -0.2095 33593TIP3 H157353 2.748 9.956 11.960 0.5200 -0.3227 -0.6925 33593TIP3 H257354 2.656 9.859 12.031 -1.1250 0.7561 -1.3111 33594TIP3 OH257355 1.461 8.615 1.936 0.1487 0.2294 -0.0382 33594TIP3 H157356 1.367 8.615 1.958 -0.2604 -0.9472 -1.6167 33594TIP3 H257357 1.470 8.685 1.872 0.3371 0.2383 -0.0020 33595TIP3 OH257358 3.439 3.629 4.424 -0.1052 0.4128 -0.8080 33595TIP3 H157359 3.454 3.647 4.516 -1.1562 -0.6147 -0.4120 33595TIP3 H257360 3.355 3.669 4.404 -0.5569 -0.5595 -0.9359 33596TIP3 OH257361 6.526 4.368 1.613 -0.3583 -0.6587 0.3519 33596TIP3 H157362 6.604 4.388 1.561 -1.6778 0.5792 -1.2823 33596TIP3 H257363 6.481 4.299 1.564 -1.8883 0.8845 -0.5285 33597TIP3 OH257364 6.889 7.000 2.275 0.2680 0.5035 -0.1818 33597TIP3 H157365 6.963 6.958 2.318 1.2367 0.9001 -1.3937 33597TIP3 H257366 6.846 7.050 2.344 2.3980 2.0021 0.1748 33598TIP3 OH257367 11.197 2.649 9.925 -0.0536 0.0099 0.3842 33598TIP3 H157368 11.147 2.702 9.988 0.6330 -0.7662 1.6304 33598TIP3 H257369 11.214 2.709 9.852 -1.8650 0.6123 0.3782 33599TIP3 OH257370 1.572 10.338 3.151 0.9118 0.6130 -0.0794 33599TIP3 H157371 1.518 10.265 3.182 2.1643 -0.3955 -0.2161 33599TIP3 H257372 1.595 10.386 3.231 -0.2166 1.1086 -0.0250 33600TIP3 OH257373 1.970 7.457 2.521 -0.2185 -0.3286 -0.0697 33600TIP3 H157374 1.927 7.374 2.543 0.5886 -0.7419 0.0012 33600TIP3 H257375 1.899 7.521 2.518 -0.6558 -0.6897 1.5441 33601TIP3 OH257376 4.098 9.412 1.526 0.5714 -0.1879 -0.0366 33601TIP3 H157377 4.026 9.402 1.589 0.9329 -0.3086 0.3580 33601TIP3 H257378 4.158 9.341 1.547 1.1655 0.3525 0.1103 33602TIP3 OH257379 6.132 1.680 3.551 -0.9072 -0.4163 -0.8168 33602TIP3 H157380 6.199 1.677 3.620 -0.4493 0.8198 -1.1793 33602TIP3 H257381 6.166 1.743 3.488 -1.1499 -1.7665 -2.3673 33603TIP3 OH257382 3.241 10.886 9.015 -0.1656 0.2051 0.3825 33603TIP3 H157383 3.250 10.792 8.998 -0.0259 0.5197 -1.5827 33603TIP3 H257384 3.213 10.922 8.931 -2.0770 1.6928 1.5944 33604TIP3 OH257385 7.466 6.203 13.124 -0.5367 -0.2250 0.1005 33604TIP3 H157386 7.395 6.204 13.060 0.6573 -1.8119 -1.3610 33604TIP3 H257387 7.462 6.116 13.163 0.3386 -0.1763 0.3230 33605TIP3 OH257388 10.999 2.947 2.360 0.0554 -0.3693 0.3363 33605TIP3 H157389 10.956 2.882 2.416 0.1333 -0.2441 0.5433 33605TIP3 H257390 10.937 3.019 2.354 0.3859 -0.0178 0.9568 33606TIP3 OH257391 9.107 8.743 12.359 -0.2662 -0.2131 -0.4245 33606TIP3 H157392 9.156 8.683 12.304 1.4853 -0.9057 1.7273 33606TIP3 H257393 9.055 8.687 12.416 -0.9365 0.4197 -0.4002 33607TIP3 OH257394 6.258 3.001 2.065 -0.1608 0.0130 -0.7881 33607TIP3 H157395 6.259 2.911 2.095 0.4016 0.5141 0.8018 33607TIP3 H257396 6.186 3.042 2.113 1.2347 1.0225 0.5375 33608TIP3 OH257397 6.658 2.715 1.777 -0.7855 -0.1349 -0.3792 33608TIP3 H157398 6.685 2.807 1.784 -0.5338 -0.2548 0.2469 33608TIP3 H257399 6.592 2.715 1.707 -2.1354 0.8310 0.8364 33609TIP3 OH257400 1.695 7.549 1.287 0.6831 -0.3941 0.2050 33609TIP3 H157401 1.647 7.521 1.365 -0.5480 -0.4706 -0.5633 33609TIP3 H257402 1.766 7.485 1.278 0.1163 -1.0850 0.5726 33610TIP3 OH257403 6.998 5.686 0.481 0.1181 -0.4965 -0.3495 33610TIP3 H157404 7.090 5.711 0.492 0.3539 -0.9179 -1.2853 33610TIP3 H257405 6.972 5.726 0.398 -0.3460 -0.9431 -0.4237 33611TIP3 OH257406 2.853 9.027 12.594 -0.1079 0.4347 0.0227 33611TIP3 H157407 2.761 9.036 12.619 -0.5116 -0.0591 -1.1976 33611TIP3 H257408 2.890 9.115 12.607 -0.9280 0.8151 -0.1269 33612TIP3 OH257409 10.408 9.303 2.107 0.3265 -0.1960 -0.1860 33612TIP3 H157410 10.394 9.241 2.179 0.6991 0.2388 0.2726 33612TIP3 H257411 10.370 9.385 2.139 -0.4671 -0.2761 -0.9259 33613TIP3 OH257412 10.526 3.458 12.743 -0.6875 -0.6271 0.2446 33613TIP3 H157413 10.545 3.528 12.680 -0.3641 -0.2488 0.7471 33613TIP3 H257414 10.459 3.405 12.701 -0.0824 -0.7053 -0.6513 33614TIP3 OH257415 9.613 1.598 13.183 0.1619 0.0207 -0.5022 33614TIP3 H157416 9.701 1.637 13.179 -0.3325 1.3919 0.9061 33614TIP3 H257417 9.558 1.667 13.219 -1.3345 -1.1018 -0.5495 33615TIP3 OH257418 3.542 3.208 1.276 0.1988 0.3729 -0.5399 33615TIP3 H157419 3.488 3.139 1.237 -1.0925 0.3570 1.1709 33615TIP3 H257420 3.589 3.165 1.347 0.7761 0.8680 -0.6150 33616TIP3 OH257421 11.075 2.605 3.482 -0.0670 -0.1504 -0.0904 33616TIP3 H157422 11.037 2.655 3.410 0.5725 0.6388 0.1060 33616TIP3 H257423 11.000 2.562 3.523 -0.4620 -0.4498 -1.0911 33617TIP3 OH257424 5.971 10.509 2.803 -0.1137 -0.5456 -0.4269 33617TIP3 H157425 5.978 10.597 2.765 2.6856 -0.8446 -0.8719 33617TIP3 H257426 5.902 10.466 2.753 -0.6252 0.9819 -1.0812 33618TIP3 OH257427 11.186 8.217 13.325 0.0226 -0.1909 -0.5600 33618TIP3 H157428 11.115 8.280 13.308 0.3331 0.2728 -0.1642 33618TIP3 H257429 11.142 8.132 13.328 -0.2517 -0.1347 -2.1865 33619TIP3 OH257430 0.712 0.780 10.825 -0.6394 0.3635 0.3688 33619TIP3 H157431 0.790 0.797 10.772 -0.7357 -1.8897 -0.6140 33619TIP3 H257432 0.645 0.839 10.790 0.0700 0.8709 -0.1533 33620TIP3 OH257433 9.824 5.901 1.494 0.1467 0.0797 0.3510 33620TIP3 H157434 9.772 5.881 1.416 -1.1691 0.2859 1.1466 33620TIP3 H257435 9.829 5.997 1.495 1.2611 0.0421 -0.1575 33621TIP3 OH257436 6.895 8.568 3.244 -0.5695 -0.1898 -0.0025 33621TIP3 H157437 6.830 8.533 3.305 -1.0465 1.0919 0.2695 33621TIP3 H257438 6.911 8.657 3.276 0.6817 -0.1902 -0.5788 33622TIP3 OH257439 0.068 11.473 3.398 -0.2374 -1.1158 -0.0168 33622TIP3 H157440 0.089 11.380 3.399 0.4538 -0.9625 -0.3124 33622TIP3 H257441 0.039 11.491 3.309 -0.5723 -1.0885 0.0954 33623TIP3 OH257442 9.680 9.980 11.489 -0.3129 0.1343 -0.0269 33623TIP3 H157443 9.695 9.902 11.542 3.9259 1.7363 1.6190 33623TIP3 H257444 9.736 9.967 11.412 -1.6465 0.4814 -1.0908 33624TIP3 OH257445 9.402 8.895 4.826 0.5820 0.3507 0.3316 33624TIP3 H157446 9.353 8.831 4.878 0.9872 -0.5952 -0.4403 33624TIP3 H257447 9.479 8.848 4.795 -0.0635 0.6301 -1.8537 33625TIP3 OH257448 4.995 6.068 4.348 0.0694 -0.5330 0.1262 33625TIP3 H157449 5.091 6.076 4.351 0.0271 -0.1270 0.7072 33625TIP3 H257450 4.965 6.126 4.418 -0.6744 0.4772 -0.9969 33626TIP3 OH257451 1.223 9.000 2.395 0.3782 0.3141 -0.2618 33626TIP3 H157452 1.254 9.039 2.313 -1.5005 1.3738 -0.5210 33626TIP3 H257453 1.131 9.025 2.401 -0.1440 -1.6314 1.0772 33627TIP3 OH257454 4.573 11.100 10.033 0.3510 0.1863 0.3989 33627TIP3 H157455 4.550 11.176 10.085 -0.6085 -1.0690 1.9202 33627TIP3 H257456 4.669 11.096 10.037 0.5084 1.9164 -0.6802 33628TIP3 OH257457 7.087 1.901 4.218 -0.0154 0.1496 -0.3728 33628TIP3 H157458 7.047 1.818 4.242 -0.1840 0.7316 1.5029 33628TIP3 H257459 7.148 1.879 4.148 0.0835 -1.5812 0.2165 33629TIP3 OH257460 3.524 10.751 9.974 0.7433 -0.2798 0.1846 33629TIP3 H157461 3.527 10.720 10.064 -1.9101 -2.5104 -0.3613 33629TIP3 H257462 3.582 10.691 9.926 -0.2603 -1.0771 -0.0491 33630TIP3 OH257463 9.780 8.352 2.752 -0.3903 0.5564 -0.3872 33630TIP3 H157464 9.749 8.319 2.836 -0.9890 0.5573 -0.5993 33630TIP3 H257465 9.795 8.446 2.767 0.7847 0.3135 0.0673 33631TIP3 OH257466 9.717 0.106 11.119 0.4334 -0.4707 0.5699 33631TIP3 H157467 9.799 0.064 11.142 -0.6361 -2.0928 1.6855 33631TIP3 H257468 9.650 0.053 11.163 -1.1272 1.5463 0.8024 33632TIP3 OH257469 0.957 2.860 12.556 -0.6043 -0.2797 0.1558 33632TIP3 H157470 1.037 2.829 12.513 -0.7744 -0.0511 -0.3306 33632TIP3 H257471 0.899 2.783 12.558 0.1342 -0.8607 1.7985 33633TIP3 OH257472 2.593 11.503 2.234 -0.4541 -0.9428 0.4335 33633TIP3 H157473 2.621 11.449 2.308 1.7959 -2.1879 -1.1955 33633TIP3 H257474 2.642 11.468 2.159 -1.0937 1.5525 -1.2716 33634TIP3 OH257475 9.831 2.302 0.489 0.2853 -0.0835 -0.3716 33634TIP3 H157476 9.853 2.337 0.403 -0.9350 0.2148 -0.5842 33634TIP3 H257477 9.780 2.224 0.471 -0.6062 0.3775 0.0513 33635TIP3 OH257478 4.505 4.870 2.749 0.2777 -0.0205 -0.0898 33635TIP3 H157479 4.557 4.852 2.671 -1.6461 -0.5060 -1.3386 33635TIP3 H257480 4.428 4.814 2.740 -0.4423 0.6035 1.6950 33636TIP3 OH257481 5.103 3.172 0.092 0.0576 -0.0942 -0.3324 33636TIP3 H157482 5.032 3.229 0.062 0.1941 -0.3709 -1.2368 33636TIP3 H257483 5.058 3.095 0.126 -0.1015 0.1326 -0.0306 33637TIP3 OH257484 0.132 9.081 9.976 0.1645 -0.0642 -0.0455 33637TIP3 H157485 0.112 9.102 10.067 -1.7335 1.9529 -0.8279 33637TIP3 H257486 0.121 8.987 9.969 -1.5785 -0.0114 1.4001 33638TIP3 OH257487 6.437 8.425 2.109 -0.0374 -0.4379 0.2103 33638TIP3 H157488 6.438 8.333 2.084 1.8474 -0.6679 0.9955 33638TIP3 H257489 6.469 8.471 2.031 -0.4278 -0.4925 0.0150 33639TIP3 OH257490 7.595 11.271 2.496 -0.4823 0.1224 -0.1702 33639TIP3 H157491 7.684 11.305 2.482 0.0039 -0.9296 0.3095 33639TIP3 H257492 7.538 11.346 2.478 0.4192 0.4701 -1.7985 33640TIP3 OH257493 9.828 4.513 10.548 -0.0212 0.1191 0.1706 33640TIP3 H157494 9.891 4.513 10.476 1.3133 1.3709 1.2643 33640TIP3 H257495 9.744 4.495 10.507 1.0034 -1.3844 -1.3725 33641TIP3 OH257496 4.431 9.665 0.150 -0.3726 -0.1687 0.2998 33641TIP3 H157497 4.442 9.680 0.244 2.4301 2.7421 -0.2969 33641TIP3 H257498 4.460 9.575 0.136 -0.5783 -0.5574 2.1540 33642TIP3 OH257499 2.333 2.665 4.292 -0.6655 -0.0694 0.1049 33642TIP3 H157500 2.368 2.578 4.273 -2.2601 -0.9332 0.8916 33642TIP3 H257501 2.279 2.687 4.215 -0.3549 0.1808 -0.0437 33643TIP3 OH257502 9.054 11.251 1.444 -0.2179 -0.0512 -0.1445 33643TIP3 H157503 9.122 11.291 1.390 0.2485 -0.7146 -0.0632 33643TIP3 H257504 9.082 11.266 1.534 0.4954 -1.4146 -0.1134 33644TIP3 OH257505 9.197 10.892 8.817 -0.4640 -0.4743 -0.3144 33644TIP3 H157506 9.155 10.811 8.845 -0.1511 -0.9070 -1.0595 33644TIP3 H257507 9.283 10.890 8.858 0.3281 -1.5266 -1.9103 33645TIP3 OH257508 2.556 10.701 2.890 0.2565 0.0612 -0.1476 33645TIP3 H157509 2.536 10.746 2.973 0.0134 0.0783 -0.2150 33645TIP3 H257510 2.540 10.609 2.909 -0.5980 0.1431 -0.4033 33646TIP3 OH257511 8.254 4.316 0.354 0.2846 0.2760 -0.1927 33646TIP3 H157512 8.325 4.380 0.356 0.0718 0.4999 0.5095 33646TIP3 H257513 8.230 4.303 0.446 0.4550 -0.9673 -0.3040 33647TIP3 OH257514 0.182 3.313 10.588 -0.2440 0.4928 0.2348 33647TIP3 H157515 0.256 3.304 10.528 0.5213 3.2606 0.6613 33647TIP3 H257516 0.110 3.268 10.543 1.0176 0.0418 -1.4324 33648TIP3 OH257517 6.020 0.604 1.087 0.1117 -0.4675 0.3093 33648TIP3 H157518 5.985 0.616 1.176 -2.3211 -0.0183 -0.6131 33648TIP3 H257519 6.016 0.510 1.072 -1.5337 -0.3714 -0.0354 33649TIP3 OH257520 0.082 7.274 13.565 0.0683 0.2637 0.0318 33649TIP3 H157521 0.082 7.369 13.576 -2.7142 0.3447 0.2154 33649TIP3 H257522 0.044 7.241 13.646 -0.2693 -0.8975 -0.5783 33650TIP3 OH257523 7.204 10.640 9.722 -0.2386 0.2980 -0.3518 33650TIP3 H157524 7.124 10.603 9.686 0.9111 -0.7863 -1.9370 33650TIP3 H257525 7.181 10.731 9.741 -1.6104 0.2664 -1.6305 33651TIP3 OH257526 2.337 8.759 0.895 -0.0861 0.0310 -0.1033 33651TIP3 H157527 2.249 8.789 0.919 0.9446 1.6488 2.0115 33651TIP3 H257528 2.395 8.804 0.956 2.2431 -0.9837 -1.4312 33652TIP3 OH257529 2.338 7.370 11.540 0.0835 -0.2651 0.1552 33652TIP3 H157530 2.337 7.289 11.590 0.9237 -0.2406 0.2337 33652TIP3 H257531 2.364 7.437 11.603 -0.3660 0.0248 0.0344 33653TIP3 OH257532 6.150 7.239 3.837 0.1452 0.3078 -0.0846 33653TIP3 H157533 6.103 7.241 3.754 -2.6768 -0.6084 1.3572 33653TIP3 H257534 6.090 7.281 3.900 2.2523 1.1541 1.4752 33654TIP3 OH257535 9.519 5.186 9.641 0.0846 -0.2977 0.1620 33654TIP3 H157536 9.446 5.127 9.660 -0.1825 -0.3325 -0.9278 33654TIP3 H257537 9.562 5.146 9.565 -1.0192 1.6812 -1.6033 33655TIP3 OH257538 10.600 2.463 12.465 0.7193 -0.4894 -0.1443 33655TIP3 H157539 10.606 2.554 12.495 2.4107 -0.8747 0.8021 33655TIP3 H257540 10.573 2.470 12.373 -0.6265 0.8842 0.3139 33656TIP3 OH257541 10.400 5.951 3.553 0.3307 -0.7275 0.5724 33656TIP3 H157542 10.315 5.925 3.588 -0.4917 0.9264 -0.0918 33656TIP3 H257543 10.443 5.868 3.532 -0.3362 -1.6626 2.6164 33657TIP3 OH257544 4.973 0.260 0.336 0.2874 0.3889 0.5158 33657TIP3 H157545 4.956 0.292 0.247 -0.8018 -1.4114 0.0309 33657TIP3 H257546 4.911 0.307 0.391 -0.4861 0.0129 -0.0109 33658TIP3 OH257547 10.082 9.282 9.508 0.0258 -0.2370 0.6847 33658TIP3 H157548 10.154 9.220 9.501 -0.6852 -0.9532 -0.6946 33658TIP3 H257549 10.111 9.345 9.575 2.1035 -0.2644 -0.1043 33659TIP3 OH257550 1.258 2.840 10.468 0.2473 0.1932 -0.1636 33659TIP3 H157551 1.267 2.927 10.430 3.0600 0.3343 0.5612 33659TIP3 H257552 1.218 2.855 10.554 -2.1859 0.3385 -1.2468 33660TIP3 OH257553 10.578 11.523 4.882 0.1611 -0.0538 -0.0927 33660TIP3 H157554 10.575 11.431 4.855 -0.7456 0.0661 -0.4571 33660TIP3 H257555 10.658 11.558 4.843 0.3919 -0.6373 -0.1396 33661TIP3 OH257556 6.410 2.116 10.339 -0.2521 0.3940 0.7491 33661TIP3 H157557 6.418 2.032 10.384 -2.5497 -1.1290 -1.4378 33661TIP3 H257558 6.428 2.096 10.247 3.2445 3.1755 0.6185 33662TIP3 OH257559 7.256 0.858 1.087 -0.1651 0.2775 -0.0964 33662TIP3 H157560 7.211 0.940 1.102 -0.6894 -0.3286 1.9060 33662TIP3 H257561 7.284 0.862 0.995 -4.0387 0.7979 -1.4267 33663TIP3 OH257562 11.264 6.841 9.388 -0.3029 0.4075 1.0716 33663TIP3 H157563 11.310 6.799 9.461 0.8352 -0.0091 0.1539 33663TIP3 H257564 11.322 6.912 9.361 0.8199 -1.2531 -1.2867 33664TIP3 OH257565 4.587 4.592 0.407 -0.2718 0.4707 -0.1751 33664TIP3 H157566 4.555 4.658 0.345 -1.6931 -1.4254 -1.6322 33664TIP3 H257567 4.656 4.546 0.359 -0.0026 0.2534 0.4163 33665TIP3 OH257568 0.227 7.554 3.763 0.0254 0.1080 0.2585 33665TIP3 H157569 0.289 7.494 3.804 -1.4994 -1.9643 -0.3185 33665TIP3 H257570 0.151 7.553 3.820 0.1437 1.9917 0.5287 33666TIP3 OH257571 6.572 8.607 2.722 0.5382 -0.1246 -0.3410 33666TIP3 H157572 6.659 8.618 2.684 0.7491 -0.6053 -0.0085 33666TIP3 H257573 6.577 8.524 2.770 0.4595 0.7610 1.2367 33667TIP3 OH257574 1.972 11.333 2.312 -0.1762 -0.6057 -0.5564 33667TIP3 H157575 1.969 11.335 2.216 -2.2516 2.1144 -0.5675 33667TIP3 H257576 1.904 11.270 2.336 -0.6146 -0.2709 -0.8970 33668TIP3 OH257577 10.517 0.005 9.369 -0.1123 0.2326 -0.2606 33668TIP3 H157578 10.476 0.003 9.456 0.5866 0.0740 0.0662 33668TIP3 H257579 10.610 0.021 9.385 -0.2128 1.9245 -1.0666 33669TIP3 OH257580 6.018 8.833 11.273 0.2316 0.0617 -0.2499 33669TIP3 H157581 6.058 8.873 11.197 2.4361 0.2418 0.9155 33669TIP3 H257582 6.034 8.895 11.344 1.7663 -1.7597 1.1327 33670TIP3 OH257583 10.119 8.713 2.600 -0.2458 0.0565 0.0912 33670TIP3 H157584 10.182 8.784 2.584 2.0441 -2.2820 -2.5168 33670TIP3 H257585 10.156 8.663 2.672 -0.0541 -0.3122 -0.2571 33671TIP3 OH257586 2.500 9.174 1.286 0.2885 0.2007 0.2132 33671TIP3 H157587 2.461 9.110 1.226 -2.3953 2.3806 -0.5661 33671TIP3 H257588 2.435 9.183 1.356 1.6483 0.4716 1.4867 33672TIP3 OH257589 7.838 0.014 1.922 0.5282 1.0769 0.0576 33672TIP3 H157590 7.749 0.036 1.948 0.5086 0.6415 0.3645 33672TIP3 H257591 7.829 -0.021 1.833 0.3073 0.4005 0.3447 33673TIP3 OH257592 2.621 9.313 3.101 0.4482 -0.2734 0.2072 33673TIP3 H157593 2.707 9.301 3.061 1.3363 1.1893 1.5645 33673TIP3 H257594 2.585 9.390 3.059 0.1834 -0.3521 0.2831 33674TIP3 OH257595 10.282 10.937 4.667 -0.7244 -0.3242 0.2912 33674TIP3 H157596 10.262 11.023 4.703 0.3165 0.2452 -0.4503 33674TIP3 H257597 10.253 10.875 4.735 0.2940 0.6784 1.6869 33675TIP3 OH257598 9.708 3.013 2.667 0.3241 -0.2264 -0.0031 33675TIP3 H157599 9.658 2.931 2.658 2.6837 -1.6773 -0.6647 33675TIP3 H257600 9.692 3.060 2.585 -0.8998 -0.0558 0.3065 33676TIP3 OH257601 4.319 6.978 1.486 0.0450 0.5743 0.1717 33676TIP3 H157602 4.297 7.039 1.557 -0.1226 0.8642 -0.1261 33676TIP3 H257603 4.349 6.899 1.531 -2.8705 -0.3817 0.7132 33677TIP3 OH257604 9.084 6.016 11.449 -0.4732 -0.8882 0.1199 33677TIP3 H157605 9.041 5.971 11.522 -0.6720 -0.4589 0.2705 33677TIP3 H257606 9.032 6.095 11.436 0.1832 -0.4361 0.2095 33678TIP3 OH257607 9.840 9.131 2.096 -0.0006 -0.0006 -0.3246 33678TIP3 H157608 9.823 9.046 2.055 1.2376 -1.2056 1.5416 33678TIP3 H257609 9.766 9.144 2.156 -0.4206 0.4743 -0.9354 33679TIP3 OH257610 6.576 9.976 0.564 0.6768 0.4389 0.2219 33679TIP3 H157611 6.624 10.047 0.523 0.4857 0.8825 0.7569 33679TIP3 H257612 6.609 9.896 0.522 -0.1503 0.9281 -1.4462 33680TIP3 OH257613 1.949 2.326 0.732 -0.1377 -0.6620 0.2640 33680TIP3 H157614 1.971 2.414 0.701 -1.2332 -0.1264 0.9487 33680TIP3 H257615 2.031 2.277 0.725 -0.1181 -0.3826 -2.7194 33681TIP3 OH257616 10.300 11.240 3.047 0.0551 0.2265 -0.3630 33681TIP3 H157617 10.360 11.270 2.979 1.0749 -1.0554 -0.0711 33681TIP3 H257618 10.277 11.151 3.021 0.3736 -0.2466 0.8983 33682TIP3 OH257619 5.570 7.206 2.157 0.0371 0.2946 -0.3418 33682TIP3 H157620 5.605 7.250 2.234 0.5693 -1.4065 0.4399 33682TIP3 H257621 5.475 7.209 2.169 -0.0521 2.6159 -1.1508 33683TIP3 OH257622 6.233 6.456 3.916 -0.5733 -0.1922 0.4128 33683TIP3 H157623 6.238 6.489 3.826 0.1450 -2.9080 -0.6459 33683TIP3 H257624 6.254 6.532 3.971 1.2611 1.0257 -1.8090 33684TIP3 OH257625 0.242 6.773 1.907 -0.2407 -0.0972 0.4687 33684TIP3 H157626 0.177 6.844 1.910 0.0316 0.4221 -2.5497 33684TIP3 H257627 0.221 6.725 1.827 2.3562 -0.6509 0.0349 33685TIP3 OH257628 10.033 9.174 12.682 0.0534 -0.1303 0.5708 33685TIP3 H157629 10.047 9.149 12.590 -0.8841 -0.3966 0.4923 33685TIP3 H257630 10.117 9.210 12.710 0.3542 -0.0586 -0.3915 33686TIP3 OH257631 3.732 3.908 3.729 0.5820 0.1023 -0.9125 33686TIP3 H157632 3.712 3.998 3.755 0.8286 -0.3361 0.9386 33686TIP3 H257633 3.804 3.882 3.786 1.9826 -0.5961 -2.8702 33687TIP3 OH257634 10.659 8.930 11.963 -0.1389 -0.0548 -0.2010 33687TIP3 H157635 10.612 8.969 11.889 0.0783 1.4285 0.4114 33687TIP3 H257636 10.620 8.970 12.040 -0.0825 -1.2854 0.4869 33688TIP3 OH257637 7.261 5.376 5.042 0.6792 -0.3143 -1.4885 33688TIP3 H157638 7.200 5.334 5.102 -1.3736 0.3023 -3.0194 33688TIP3 H257639 7.321 5.306 5.014 0.0282 -1.1898 -0.7268 33689TIP3 OH257640 10.082 4.655 10.297 -0.9293 0.0423 0.2836 33689TIP3 H157641 9.989 4.634 10.286 -0.8791 -0.3777 0.6717 33689TIP3 H257642 10.120 4.640 10.210 -1.2429 0.3352 0.0928 33690TIP3 OH257643 2.128 2.963 3.394 -0.3966 0.3097 -0.7021 33690TIP3 H157644 2.171 3.034 3.442 0.4915 -0.3745 -0.4767 33690TIP3 H257645 2.190 2.891 3.395 -1.3903 -0.5764 -0.7093 33691TIP3 OH257646 9.611 8.928 11.791 0.0727 -0.1374 -0.2498 33691TIP3 H157647 9.674 8.855 11.786 1.1642 0.8251 -1.2527 33691TIP3 H257648 9.601 8.956 11.700 -0.0027 1.2221 0.1605 33692TIP3 OH257649 3.050 2.398 1.853 0.0299 0.8589 0.0331 33692TIP3 H157650 3.016 2.408 1.941 -1.3690 1.0081 -0.4915 33692TIP3 H257651 2.972 2.405 1.796 0.6255 -0.9771 -1.1057 33693TIP3 OH257652 0.889 11.145 13.168 -0.0824 0.2262 0.1635 33693TIP3 H157653 0.879 11.225 13.220 0.4913 -0.4870 1.4267 33693TIP3 H257654 0.979 11.117 13.187 -0.9400 -1.8426 1.4267 33694TIP3 OH257655 9.345 8.750 11.071 -0.3310 -0.4933 0.3986 33694TIP3 H157656 9.424 8.792 11.103 -0.0838 -0.1790 -0.6041 33694TIP3 H257657 9.314 8.698 11.145 0.4565 -0.1193 1.0020 33695TIP3 OH257658 9.617 9.263 12.909 0.0444 0.1315 -0.2659 33695TIP3 H157659 9.704 9.284 12.875 -0.0760 -0.6294 -1.1106 33695TIP3 H257660 9.629 9.253 13.003 1.0958 -0.9244 -0.4827 33696TIP3 OH257661 10.684 11.297 12.949 -0.1425 0.5776 -0.5539 33696TIP3 H157662 10.625 11.370 12.969 -0.2042 0.3351 0.1903 33696TIP3 H257663 10.729 11.279 13.032 1.5629 1.2601 -1.2780 33697TIP3 OH257664 4.971 11.459 0.335 0.2600 -0.3870 0.0554 33697TIP3 H157665 5.045 11.467 0.274 -1.5180 2.2252 -1.9544 33697TIP3 H257666 4.990 11.525 0.403 0.8304 -1.3136 0.8261 33698TIP3 OH257667 8.838 7.627 3.969 -0.6066 -0.4734 -0.1047 33698TIP3 H157668 8.865 7.694 3.907 -2.1138 0.2020 -0.0901 33698TIP3 H257669 8.753 7.596 3.936 -0.7683 -1.1033 0.8452 33699TIP3 OH257670 2.039 3.965 12.490 0.4738 0.1681 0.1706 33699TIP3 H157671 1.998 3.995 12.571 -0.3217 0.0692 -0.1798 33699TIP3 H257672 1.965 3.948 12.431 1.0664 1.1432 -0.8978 33700TIP3 OH257673 6.626 8.624 11.736 -0.0228 0.4342 -0.3128 33700TIP3 H157674 6.594 8.691 11.675 0.6995 0.3615 -0.7762 33700TIP3 H257675 6.608 8.661 11.823 2.5995 2.3827 -0.4989 33701TIP3 OH257676 6.281 8.216 3.304 -0.0270 0.5023 0.1587 33701TIP3 H157677 6.240 8.131 3.290 -1.5449 1.3381 -0.7168 33701TIP3 H257678 6.306 8.246 3.216 -0.7881 1.5460 0.2684 33702TIP3 OH257679 10.463 7.582 1.340 0.2290 -0.1196 -0.4173 33702TIP3 H157680 10.459 7.672 1.372 0.3574 -0.6582 1.2046 33702TIP3 H257681 10.374 7.548 1.356 0.9355 -1.1412 1.8018 33703TIP3 OH257682 3.349 2.829 1.188 -0.1154 0.4279 0.3328 33703TIP3 H157683 3.343 2.816 1.282 -1.8208 0.6442 0.2767 33703TIP3 H257684 3.259 2.828 1.157 0.3504 1.2892 -1.1781 33704TIP3 OH257685 8.389 6.386 4.553 -0.2071 -0.5257 0.0143 33704TIP3 H157686 8.445 6.333 4.609 1.2284 1.5448 0.6477 33704TIP3 H257687 8.310 6.401 4.605 0.7229 0.5871 1.1713 33705TIP3 OH257688 3.312 10.466 5.235 0.0223 -0.5558 0.2522 33705TIP3 H157689 3.276 10.543 5.190 -1.2955 -1.3422 -0.0982 33705TIP3 H257690 3.235 10.412 5.255 0.8915 -1.6192 0.7976 33706TIP3 OH257691 7.222 10.872 3.919 0.4915 -0.0149 -0.1901 33706TIP3 H157692 7.271 10.907 3.994 0.4328 -0.0312 -0.1437 33706TIP3 H257693 7.289 10.851 3.854 0.4222 2.2519 -1.1196 33707TIP3 OH257694 6.840 0.988 10.925 -0.0829 0.9251 0.0364 33707TIP3 H157695 6.840 1.081 10.947 4.0641 1.0523 0.2181 33707TIP3 H257696 6.877 0.944 11.002 1.0412 -0.4146 -1.1995 33708TIP3 OH257697 7.789 3.138 0.532 -0.6766 0.8514 0.2350 33708TIP3 H157698 7.707 3.124 0.484 -0.0149 0.0985 -0.7192 33708TIP3 H257699 7.784 3.079 0.607 -0.1060 -0.8236 -0.9944 33709TIP3 OH257700 1.123 5.593 11.885 -0.1368 -0.2264 0.1000 33709TIP3 H157701 1.082 5.508 11.868 0.6649 -1.0493 1.9199 33709TIP3 H257702 1.073 5.630 11.958 0.6795 -0.0306 0.5794 33710TIP3 OH257703 9.476 9.647 12.214 -0.1269 -0.4203 -0.4034 33710TIP3 H157704 9.563 9.610 12.228 -0.6712 -2.0348 -1.1525 33710TIP3 H257705 9.478 9.730 12.263 1.4372 -0.9631 0.5380 33711TIP3 OH257706 6.503 3.319 11.511 -0.2932 -0.5277 0.0296 33711TIP3 H157707 6.591 3.326 11.474 0.1441 -1.2732 0.9002 33711TIP3 H257708 6.454 3.269 11.445 -0.5219 1.2231 -1.1857 33712TIP3 OH257709 4.506 0.599 9.181 0.7250 -0.5435 0.0543 33712TIP3 H157710 4.574 0.666 9.186 0.4760 -0.1322 -1.4433 33712TIP3 H257711 4.437 0.631 9.238 1.5560 -0.7057 1.1780 33713TIP3 OH257712 8.312 8.504 3.691 0.2999 0.2769 -0.4562 33713TIP3 H157713 8.302 8.505 3.787 0.0476 -0.0033 -0.4785 33713TIP3 H257714 8.337 8.594 3.669 1.1598 0.1501 -0.0436 33714TIP3 OH257715 6.379 9.611 3.911 -0.4335 -0.2952 -0.0858 33714TIP3 H157716 6.464 9.581 3.878 0.1353 1.1368 0.0114 33714TIP3 H257717 6.339 9.655 3.836 -1.2557 -1.2539 -0.2286 33715TIP3 OH257718 7.060 6.759 13.642 0.0948 0.1779 0.3875 33715TIP3 H157719 7.021 6.714 13.567 3.4561 -0.7890 -0.9371 33715TIP3 H257720 7.043 6.852 13.626 -2.4583 -0.1758 0.4981 33716TIP3 OH257721 9.775 8.470 2.182 0.2426 -0.4423 0.0314 33716TIP3 H157722 9.762 8.497 2.273 -1.1495 0.2438 -0.3369 33716TIP3 H257723 9.753 8.377 2.182 1.6783 -0.7992 0.6589 33717TIP3 OH257724 0.851 1.652 11.853 0.3038 0.0408 -0.3361 33717TIP3 H157725 0.887 1.728 11.897 -2.2465 0.4069 1.2773 33717TIP3 H257726 0.925 1.591 11.846 2.2188 2.3006 -1.0328 33718TIP3 OH257727 11.033 9.747 0.862 -0.4080 -0.8036 0.2539 33718TIP3 H157728 11.053 9.841 0.855 -0.7503 -0.7041 0.5821 33718TIP3 H257729 10.963 9.742 0.926 -0.6523 -1.2523 -0.0410 33719TIP3 OH257730 2.155 5.099 11.117 -0.0474 -0.2797 -0.2348 33719TIP3 H157731 2.193 5.110 11.029 -0.4434 0.0892 -0.3661 33719TIP3 H257732 2.144 5.188 11.149 0.9281 -0.4297 0.5666 33720TIP3 OH257733 1.366 5.531 4.527 -0.5235 0.4301 -0.0740 33720TIP3 H157734 1.321 5.519 4.610 -0.8258 1.0355 -0.1402 33720TIP3 H257735 1.417 5.612 4.539 0.8076 -0.4127 0.1119 33721TIP3 OH257736 8.322 7.125 12.163 0.8566 -0.1060 -0.4020 33721TIP3 H157737 8.277 7.152 12.083 0.2926 -0.6499 -0.2736 33721TIP3 H257738 8.415 7.141 12.145 0.7072 0.0226 -1.0669 33722TIP3 OH257739 4.864 2.772 13.217 0.2347 0.4031 -0.4919 33722TIP3 H157740 4.912 2.735 13.143 0.8479 1.0914 -0.4447 33722TIP3 H257741 4.894 2.863 13.222 0.5754 0.2234 0.9207 33723TIP3 OH257742 9.489 2.989 2.360 -0.4038 0.6460 -0.3988 33723TIP3 H157743 9.561 3.007 2.299 1.2024 -1.2390 0.8162 33723TIP3 H257744 9.492 2.894 2.373 -2.1483 0.7190 0.8865 33724TIP3 OH257745 8.212 9.402 4.066 0.4081 0.3151 0.1005 33724TIP3 H157746 8.156 9.392 4.143 -0.1325 1.2109 -0.1651 33724TIP3 H257747 8.301 9.386 4.099 0.0489 -0.7521 0.6021 33725TIP3 OH257748 8.879 6.828 4.855 0.0390 -0.1178 -0.0683 33725TIP3 H157749 8.939 6.885 4.902 0.6957 -1.0212 0.2133 33725TIP3 H257750 8.803 6.883 4.837 1.1222 1.1845 -0.8468 33726TIP3 OH257751 4.762 7.098 11.042 0.0292 -0.6262 0.3041 33726TIP3 H157752 4.780 7.030 11.106 0.5712 -0.3566 0.4437 33726TIP3 H257753 4.671 7.083 11.015 0.2100 -1.5251 0.1853 33727TIP3 OH257754 5.840 3.929 4.533 -0.1344 0.4442 -0.2715 33727TIP3 H157755 5.823 3.839 4.563 0.1783 0.3270 -0.4459 33727TIP3 H257756 5.802 3.984 4.602 3.9303 0.2360 2.4604 33728TIP3 OH257757 8.070 6.118 9.329 0.0722 -0.0740 -0.5106 33728TIP3 H157758 8.073 6.135 9.235 -1.2806 -1.4441 -0.8446 33728TIP3 H257759 8.011 6.042 9.338 0.1217 0.0640 1.4418 33729TIP3 OH257760 11.113 6.752 3.557 -0.2372 -0.1607 0.3065 33729TIP3 H157761 11.048 6.772 3.625 -0.5045 0.1760 -0.0377 33729TIP3 H257762 11.191 6.726 3.605 -0.6174 -0.5414 0.7316 33730TIP3 OH257763 3.289 11.410 4.194 0.4776 -0.3186 0.0116 33730TIP3 H157764 3.315 11.476 4.258 0.5970 -0.0034 -0.3577 33730TIP3 H257765 3.358 11.412 4.128 0.1238 -0.3133 -0.3640 33731TIP3 OH257766 8.093 2.018 1.194 -0.1123 -0.6333 0.1112 33731TIP3 H157767 8.108 1.925 1.180 0.3387 -0.4771 -0.4842 33731TIP3 H257768 8.041 2.022 1.275 -2.8116 -1.5861 -1.4194 33732TIP3 OH257769 6.219 0.475 1.289 -0.0520 -0.5265 0.1936 33732TIP3 H157770 6.141 0.530 1.297 1.2754 1.6208 -0.6870 33732TIP3 H257771 6.287 0.522 1.337 0.9085 -1.9873 0.3394 33733TIP3 OH257772 11.118 5.867 2.621 -0.2836 -0.3951 -0.1818 33733TIP3 H157773 11.153 5.947 2.581 0.0789 -0.0001 0.9079 33733TIP3 H257774 11.195 5.821 2.654 -0.5128 -1.0991 -0.5981 33734TIP3 OH257775 7.613 7.519 13.448 -0.8248 0.2407 0.3079 33734TIP3 H157776 7.698 7.542 13.412 0.1353 -0.9428 1.7066 33734TIP3 H257777 7.552 7.582 13.409 0.1786 -0.5564 -2.8649 33735TIP3 OH257778 3.564 11.271 1.282 0.0142 0.3156 0.3998 33735TIP3 H157779 3.508 11.319 1.343 0.8034 0.8791 0.7053 33735TIP3 H257780 3.566 11.182 1.317 0.2108 0.5622 1.0321 33736TIP3 OH257781 2.288 11.190 3.085 0.1118 -0.6768 0.5225 33736TIP3 H157782 2.344 11.132 3.137 -0.0055 -1.2499 0.0137 33736TIP3 H257783 2.329 11.276 3.093 -0.8125 -0.3738 2.9377 33737TIP3 OH257784 7.186 0.391 2.872 -0.4244 0.1105 0.3011 33737TIP3 H157785 7.228 0.419 2.791 0.5200 -0.5904 0.5381 33737TIP3 H257786 7.209 0.458 2.936 -0.6980 0.3683 0.1303 33738TIP3 OH257787 11.308 9.340 2.495 0.2911 0.0721 0.1337 33738TIP3 H157788 11.235 9.280 2.484 0.3217 0.1561 -0.5684 33738TIP3 H257789 11.385 9.284 2.501 0.2118 0.0007 0.4601 33739TIP3 OH257790 10.304 9.745 11.548 -0.1578 -0.2243 0.2202 33739TIP3 H157791 10.315 9.805 11.474 1.5886 0.2440 0.8264 33739TIP3 H257792 10.353 9.784 11.619 1.2654 -2.4475 0.5790 33740TIP3 OH257793 0.460 11.046 10.239 0.3898 0.9615 -0.1652 33740TIP3 H157794 0.511 11.007 10.168 -0.9604 -0.2737 -0.5088 33740TIP3 H257795 0.369 11.043 10.207 -0.0550 1.9039 0.9523 33741TIP3 OH257796 3.870 3.594 2.012 0.9539 -0.1635 -0.3899 33741TIP3 H157797 3.891 3.679 1.974 -1.5401 -0.1122 -1.8738 33741TIP3 H257798 3.840 3.614 2.101 -0.0911 0.6327 -0.8884 33742TIP3 OH257799 9.851 9.404 9.950 -0.2400 -0.0474 0.3048 33742TIP3 H157800 9.777 9.454 9.915 0.6086 -0.2261 -1.8590 33742TIP3 H257801 9.928 9.439 9.906 0.9144 -0.3632 1.9710 33743TIP3 OH257802 6.595 4.721 1.671 0.1053 -0.2094 -0.0676 33743TIP3 H157803 6.645 4.709 1.590 -1.1520 -0.1348 -0.8790 33743TIP3 H257804 6.506 4.694 1.649 -0.1856 -0.5844 1.4144 33744TIP3 OH257805 0.161 7.616 4.717 -0.3542 -0.3287 -0.0174 33744TIP3 H157806 0.167 7.553 4.789 0.9522 1.1839 1.2764 33744TIP3 H257807 0.132 7.697 4.759 -0.4631 0.3483 -1.3564 33745TIP3 OH257808 1.452 6.703 2.131 -0.2556 -0.6551 0.0967 33745TIP3 H157809 1.370 6.690 2.084 -1.1391 -2.4377 1.9203 33745TIP3 H257810 1.519 6.700 2.064 -1.6151 -0.0736 -1.3489 33746TIP3 OH257811 1.773 3.299 12.599 -0.3203 0.1193 0.5221 33746TIP3 H157812 1.693 3.284 12.549 0.4342 1.3078 -1.1238 33746TIP3 H257813 1.765 3.390 12.629 -0.0512 -0.0987 1.2844 33747TIP3 OH257814 0.633 8.172 4.415 -0.3247 0.0337 0.0075 33747TIP3 H157815 0.646 8.227 4.338 -0.9844 1.1370 0.6597 33747TIP3 H257816 0.538 8.166 4.425 -0.2704 -1.3600 -0.1292 33748TIP3 OH257817 0.079 2.710 2.128 0.2213 0.1058 0.4647 33748TIP3 H157818 0.144 2.780 2.120 -1.3361 1.5200 -0.7983 33748TIP3 H257819 0.048 2.717 2.218 0.9283 0.2433 0.7032 33749TIP3 OH257820 7.025 10.542 13.308 -0.1859 -0.6251 -0.0399 33749TIP3 H157821 6.982 10.523 13.391 0.2942 0.8024 0.5661 33749TIP3 H257822 7.077 10.620 13.325 1.6287 -1.5406 -1.1046 33750TIP3 OH257823 6.642 0.779 12.196 -0.3809 -0.1617 -0.3977 33750TIP3 H157824 6.619 0.799 12.287 -0.1025 -1.5549 0.0064 33750TIP3 H257825 6.687 0.694 12.201 1.4180 0.6604 -1.6026 33751TIP3 OH257826 4.624 7.160 11.499 -0.7498 0.2260 0.2088 33751TIP3 H157827 4.595 7.240 11.454 -1.5933 0.0569 0.4483 33751TIP3 H257828 4.711 7.183 11.533 -1.1393 1.1780 0.6083 33752TIP3 OH257829 2.044 7.495 0.768 -0.0940 -0.8410 0.3038 33752TIP3 H157830 2.067 7.473 0.859 -1.0294 -2.2174 0.2389 33752TIP3 H257831 2.118 7.463 0.717 -0.9269 -3.0166 0.3270 33753TIP3 OH257832 0.367 6.381 2.665 -0.1205 -0.3471 -0.2604 33753TIP3 H157833 0.372 6.375 2.569 0.8347 2.0492 -0.4439 33753TIP3 H257834 0.274 6.395 2.683 -0.1133 0.8806 -1.0292 33754TIP3 OH257835 1.858 10.420 10.299 -0.3483 -0.4389 -0.3109 33754TIP3 H157836 1.907 10.488 10.252 1.3180 -1.2435 0.1962 33754TIP3 H257837 1.842 10.458 10.385 -0.8692 -0.0759 -0.5607 33755TIP3 OH257838 6.183 9.570 12.526 0.0368 0.5006 -0.1037 33755TIP3 H157839 6.244 9.523 12.469 -1.3274 -1.8686 0.2593 33755TIP3 H257840 6.112 9.597 12.468 1.3003 3.2708 -0.5281 33756TIP3 OH257841 3.506 10.956 0.481 0.2527 -0.3562 -0.0996 33756TIP3 H157842 3.444 10.988 0.416 1.5812 -0.4912 -1.4921 33756TIP3 H257843 3.579 11.018 0.477 -0.1696 0.3755 2.2156 33757TIP3 OH257844 6.266 8.706 12.964 -0.1728 -0.0213 0.0613 33757TIP3 H157845 6.276 8.779 13.025 -1.0550 1.8393 -1.8576 33757TIP3 H257846 6.186 8.663 12.991 -1.2206 1.5260 -0.4290 33758TIP3 OH257847 6.712 10.461 9.079 -0.4304 0.2723 -0.0123 33758TIP3 H157848 6.665 10.439 9.159 0.1860 -0.9948 0.0295 33758TIP3 H257849 6.716 10.557 9.079 0.4501 0.2877 2.0148 33759TIP3 OH257850 9.803 3.859 12.981 0.5043 -0.0807 -0.2592 33759TIP3 H157851 9.716 3.898 12.982 0.1493 -0.8465 0.8674 33759TIP3 H257852 9.856 3.915 13.037 0.8498 0.6010 -1.2495 33760TIP3 OH257853 4.014 10.952 2.240 -0.7787 0.1097 -0.0995 33760TIP3 H157854 3.950 10.894 2.198 -1.1854 0.9728 -0.7120 33760TIP3 H257855 4.012 11.031 2.187 1.1102 0.0127 -0.3694 33761TIP3 OH257856 9.861 1.986 4.683 0.3569 0.2937 0.3540 33761TIP3 H157857 9.880 2.067 4.730 -1.1444 0.9323 -0.0752 33761TIP3 H257858 9.847 1.921 4.753 -0.9823 1.0284 0.8023 33762TIP3 OH257859 10.036 10.978 13.065 -0.3795 0.4320 -0.4682 33762TIP3 H157860 10.090 10.944 13.137 -0.6144 -1.0360 -0.9537 33762TIP3 H257861 10.099 11.016 13.004 -0.0790 0.6343 -0.0371 33763TIP3 OH257862 9.537 11.240 1.977 -0.6697 -0.3704 -0.4239 33763TIP3 H157863 9.497 11.191 2.049 -1.9138 0.4108 -0.5423 33763TIP3 H257864 9.629 11.249 2.002 -0.9058 -0.8432 0.6639 33764TIP3 OH257865 10.526 1.191 3.371 0.1781 0.4354 0.0388 33764TIP3 H157866 10.550 1.276 3.408 -1.3268 0.5226 0.8701 33764TIP3 H257867 10.456 1.211 3.309 -1.4483 -0.3767 1.5599 33765TIP3 OH257868 0.300 8.476 2.771 -0.1064 -0.3696 -0.3718 33765TIP3 H157869 0.336 8.506 2.687 0.4516 -0.7946 -0.2852 33765TIP3 H257870 0.257 8.393 2.750 -0.6218 -0.1020 -0.3813 33766TIP3 OH257871 1.545 2.899 1.936 0.1209 0.3051 0.3765 33766TIP3 H157872 1.509 2.825 1.985 0.5165 0.7851 1.4000 33766TIP3 H257873 1.569 2.963 2.002 -0.3188 1.4209 -0.5044 33767TIP3 OH257874 11.406 3.301 13.268 -0.4641 0.1590 0.3836 33767TIP3 H157875 11.431 3.294 13.360 -0.9959 -2.0854 0.4305 33767TIP3 H257876 11.321 3.345 13.269 -0.6021 -0.1169 1.0060 33768TIP3 OH257877 6.129 6.176 3.357 0.0984 -0.0657 0.0798 33768TIP3 H157878 6.206 6.122 3.374 0.3126 0.2678 0.1661 33768TIP3 H257879 6.058 6.113 3.346 0.7829 -0.5126 -2.2903 33769TIP3 OH257880 7.910 8.856 11.378 0.8638 0.3360 0.3795 33769TIP3 H157881 7.968 8.904 11.437 -0.1452 0.3603 1.3860 33769TIP3 H257882 7.879 8.922 11.317 -0.4827 1.0054 1.7269 33770TIP3 OH257883 9.386 10.107 0.098 0.2067 -0.6923 -0.0923 33770TIP3 H157884 9.341 10.037 0.051 -0.5573 -0.5712 0.4430 33770TIP3 H257885 9.432 10.063 0.170 1.7208 -0.9320 -1.1554 33771TIP3 OH257886 2.366 4.426 1.213 -0.5219 0.4479 0.3099 33771TIP3 H157887 2.276 4.444 1.242 -1.3404 -2.7323 0.0694 33771TIP3 H257888 2.402 4.370 1.281 0.4063 -0.3706 -0.8361 33772TIP3 OH257889 9.776 9.745 9.829 0.2658 0.0751 -0.1051 33772TIP3 H157890 9.721 9.764 9.754 -0.2321 -1.0989 -0.0664 33772TIP3 H257891 9.866 9.761 9.799 0.1124 -0.8702 -1.1302 33773TIP3 OH257892 10.216 10.887 0.161 -0.1540 0.6512 -0.1840 33773TIP3 H157893 10.170 10.898 0.244 -1.0302 -1.0980 -0.4022 33773TIP3 H257894 10.170 10.946 0.101 -0.5355 0.7449 0.1968 33774TIP3 OH257895 7.984 8.962 0.933 0.3526 -0.0309 0.2983 33774TIP3 H157896 8.009 8.964 1.026 0.7072 1.1770 0.2051 33774TIP3 H257897 8.002 8.873 0.905 -2.7430 -1.3946 2.1403 33775TIP3 OH257898 5.799 1.228 0.401 0.7192 -0.0249 -0.0173 33775TIP3 H157899 5.714 1.184 0.403 0.1607 1.0046 -0.4403 33775TIP3 H257900 5.842 1.193 0.323 0.1547 0.3943 -0.5262 33776TIP3 OH257901 3.339 7.672 2.999 -0.2913 -0.1771 0.0796 33776TIP3 H157902 3.316 7.659 2.907 0.5253 -1.1743 -0.0087 33776TIP3 H257903 3.435 7.671 3.000 -0.2646 1.1639 0.7735 33777TIP3 OH257904 6.992 1.937 0.778 -0.3420 -0.4221 -0.5876 33777TIP3 H157905 7.030 1.936 0.690 -3.5840 -0.1891 -2.1543 33777TIP3 H257906 6.993 1.846 0.805 2.9862 -0.2412 0.3895 33778TIP3 OH257907 3.662 8.185 11.288 -0.0804 0.1090 -0.4966 33778TIP3 H157908 3.743 8.133 11.286 -1.2627 -1.8710 0.3777 33778TIP3 H257909 3.621 8.161 11.371 -3.1250 -1.4899 -2.3001 33779TIP3 OH257910 9.638 10.267 12.820 0.1446 0.4332 0.0308 33779TIP3 H157911 9.661 10.266 12.727 0.4320 -1.0543 0.0895 33779TIP3 H257912 9.648 10.358 12.847 -0.1213 0.9089 -1.4359 33780TIP3 OH257913 4.827 0.639 9.989 -0.2546 -0.4565 0.4379 33780TIP3 H157914 4.907 0.649 10.041 -0.4295 1.3871 0.4137 33780TIP3 H257915 4.855 0.595 9.909 0.8603 0.6209 0.2075 33781TIP3 OH257916 2.391 5.516 9.384 -0.4621 -0.4774 0.5690 33781TIP3 H157917 2.442 5.469 9.450 -0.0759 0.0296 0.6330 33781TIP3 H257918 2.336 5.448 9.345 1.0081 -1.2658 -0.2363 33782TIP3 OH257919 2.560 2.834 10.244 0.4475 -0.4047 0.1069 33782TIP3 H157920 2.602 2.757 10.206 0.3956 -0.5606 0.3634 33782TIP3 H257921 2.624 2.867 10.308 0.5620 -0.1072 -0.1545 33783TIP3 OH257922 9.486 2.136 10.590 0.1034 -0.4037 0.4641 33783TIP3 H157923 9.392 2.136 10.608 0.0422 0.3816 0.1699 33783TIP3 H257924 9.515 2.048 10.614 -0.1733 0.1951 3.3901 33784TIP3 OH257925 9.301 9.227 0.891 0.5017 0.9812 0.5326 33784TIP3 H157926 9.384 9.267 0.863 0.0404 0.9174 -1.0608 33784TIP3 H257927 9.322 9.181 0.972 2.1756 0.4985 -0.1285 33785TIP3 OH257928 9.934 10.189 12.104 0.2448 0.2129 -0.3077 33785TIP3 H157929 9.871 10.243 12.151 -1.3184 -1.1579 -0.7327 33785TIP3 H257930 9.962 10.124 12.169 0.2039 0.0093 -0.4953 33786TIP3 OH257931 3.569 8.546 3.524 -0.4191 0.5619 -0.6861 33786TIP3 H157932 3.561 8.616 3.459 -0.0917 1.9910 0.7592 33786TIP3 H257933 3.489 8.552 3.576 -0.4241 -0.2007 -0.5958 33787TIP3 OH257934 8.579 7.481 10.955 -0.1046 -0.4036 -0.2167 33787TIP3 H157935 8.486 7.488 10.976 -0.1615 -2.0520 0.2675 33787TIP3 H257936 8.581 7.440 10.869 0.1709 -0.1216 -0.3437 33788TIP3 OH257937 8.314 7.435 10.409 0.2762 0.2553 -0.1655 33788TIP3 H157938 8.303 7.438 10.504 -0.0647 0.9100 -0.2223 33788TIP3 H257939 8.259 7.505 10.375 -1.1098 -1.1628 -0.9925 33789TIP3 OH257940 1.117 8.956 10.434 0.2944 -0.3497 -1.0192 33789TIP3 H157941 1.209 8.973 10.452 0.1172 -0.6874 0.3265 33789TIP3 H257942 1.073 9.039 10.456 0.2016 -0.4255 -0.9144 33790TIP3 OH257943 11.058 5.537 3.397 -0.6539 0.0751 0.5861 33790TIP3 H157944 11.053 5.615 3.453 0.4691 0.4604 0.1734 33790TIP3 H257945 11.015 5.468 3.448 0.6053 0.3334 2.0741 33791TIP3 OH257946 11.483 6.785 12.466 0.4432 -0.4979 -0.2662 33791TIP3 H157947 11.535 6.739 12.400 0.0627 0.9331 -1.6240 33791TIP3 H257948 11.526 6.870 12.475 0.0616 -0.4088 0.8038 33792TIP3 OH257949 5.204 3.877 11.679 -0.3005 -0.2302 0.0817 33792TIP3 H157950 5.163 3.927 11.609 -0.4384 -1.0172 -0.4141 33792TIP3 H257951 5.217 3.940 11.750 -0.4160 0.5062 -0.5481 33793TIP3 OH257952 1.312 1.564 4.145 0.0734 -0.0472 -0.2206 33793TIP3 H157953 1.225 1.541 4.178 -0.1623 0.8642 -0.1766 33793TIP3 H257954 1.296 1.640 4.088 0.6991 -0.5279 -1.0639 33794TIP3 OH257955 7.869 6.428 4.052 0.1139 0.4574 0.0810 33794TIP3 H157956 7.808 6.362 4.019 3.3263 -1.8203 -1.8668 33794TIP3 H257957 7.830 6.511 4.027 -2.7886 -0.7356 0.1902 33795TIP3 OH257958 4.249 11.020 9.740 0.2184 0.0706 0.8440 33795TIP3 H157959 4.207 11.062 9.815 -0.8253 -0.0678 0.3596 33795TIP3 H257960 4.220 11.071 9.665 2.2586 0.9867 0.6190 33796TIP3 OH257961 10.321 3.206 12.850 0.2763 0.0644 0.0320 33796TIP3 H157962 10.413 3.185 12.835 0.3583 0.0090 0.6010 33796TIP3 H257963 10.274 3.129 12.819 0.5648 -0.9537 1.9737 33797TIP3 OH257964 11.246 8.382 1.716 -0.1374 -0.2194 1.3241 33797TIP3 H157965 11.325 8.415 1.759 0.1081 -0.3336 0.9643 33797TIP3 H257966 11.239 8.433 1.636 0.3944 -1.1943 0.6239 33798TIP3 OH257967 2.323 2.263 1.175 -0.1965 -0.6433 0.5428 33798TIP3 H157968 2.335 2.349 1.134 0.5548 -1.5657 -1.2558 33798TIP3 H257969 2.345 2.278 1.267 -1.3848 1.3750 0.5741 33799TIP3 OH257970 3.170 2.799 3.994 -0.3608 0.5253 -0.0366 33799TIP3 H157971 3.191 2.853 4.071 0.6583 0.5871 -0.3492 33799TIP3 H257972 3.112 2.855 3.941 0.7355 1.3544 -0.3933 33800TIP3 OH257973 4.749 3.136 1.866 0.2331 -0.3847 0.1426 33800TIP3 H157974 4.839 3.164 1.881 0.7373 -1.2574 -1.1063 33800TIP3 H257975 4.713 3.201 1.806 0.9543 -1.5308 -1.6114 33801TIP3 OH257976 2.170 0.447 8.816 0.0209 -0.0758 0.2820 33801TIP3 H157977 2.253 0.419 8.776 0.2021 0.9188 -0.0557 33801TIP3 H257978 2.172 0.542 8.811 0.2178 0.1210 3.0346 33802TIP3 OH257979 1.489 1.222 4.125 -0.0297 -0.0972 -0.2551 33802TIP3 H157980 1.513 1.303 4.082 1.4158 0.1585 0.9620 33802TIP3 H257981 1.439 1.249 4.202 -2.3511 -0.5397 -1.4945 33803TIP3 OH257982 11.490 4.771 0.469 -0.7038 -0.1150 0.2111 33803TIP3 H157983 11.481 4.758 0.375 -2.8489 0.7451 0.2337 33803TIP3 H257984 11.483 4.683 0.506 0.1602 -0.4555 -0.4267 33804TIP3 OH257985 3.212 9.357 9.595 -0.1089 -0.2363 -0.1374 33804TIP3 H157986 3.116 9.355 9.585 0.0026 0.3490 -1.5109 33804TIP3 H257987 3.237 9.445 9.567 1.0024 -0.9633 -1.5932 33805TIP3 OH257988 3.235 10.613 10.925 -0.2721 -0.3853 0.0861 33805TIP3 H157989 3.179 10.689 10.911 -0.1828 -0.4136 -0.4388 33805TIP3 H257990 3.203 10.574 11.006 -0.8252 -0.2408 -0.0588 33806TIP3 OH257991 3.165 8.750 13.637 -0.1025 0.1011 0.3413 33806TIP3 H157992 3.145 8.683 13.572 -0.4025 -0.5139 1.0559 33806TIP3 H257993 3.080 8.775 13.673 0.2487 -2.8322 3.7061 33807TIP3 OH257994 8.435 3.471 4.855 -0.8013 -0.2039 0.2751 33807TIP3 H157995 8.527 3.466 4.879 -0.2866 -2.0150 -1.8127 33807TIP3 H257996 8.390 3.416 4.919 -0.1883 -0.6985 0.2909 33808TIP3 OH257997 1.569 3.031 3.673 -0.1186 0.8391 -0.0471 33808TIP3 H157998 1.504 2.962 3.689 1.3503 -1.0391 -1.6548 33808TIP3 H257999 1.517 3.109 3.652 -1.8360 -0.2359 0.0287 33809TIP3 OH258000 7.685 7.695 12.688 -0.1740 -0.8173 0.4400 33809TIP3 H158001 7.768 7.650 12.703 -0.1129 -0.6041 0.7326 33809TIP3 H258002 7.704 7.760 12.621 -0.0147 -0.5032 0.7908 33810TIP3 OH258003 4.347 1.135 4.858 -0.3933 -0.0361 0.2679 33810TIP3 H158004 4.403 1.070 4.900 -0.6477 -0.1550 0.4259 33810TIP3 H258005 4.390 1.219 4.874 0.7983 -0.2946 -1.3018 33811TIP3 OH258006 8.844 8.804 2.128 0.3048 -0.5901 -0.0981 33811TIP3 H158007 8.938 8.796 2.118 0.5028 -0.1111 1.1579 33811TIP3 H258008 8.831 8.889 2.171 -0.5911 -1.2106 0.9115 33812TIP3 OH258009 11.516 2.057 11.386 -0.6613 0.0806 -0.1373 33812TIP3 H158010 11.524 1.962 11.388 -0.3464 0.1150 0.6122 33812TIP3 H258011 11.427 2.074 11.418 -0.4478 0.0645 0.4758 33813TIP3 OH258012 4.663 1.326 0.687 -0.4490 0.1566 0.1672 33813TIP3 H158013 4.715 1.248 0.669 -0.8548 -0.6510 2.2357 33813TIP3 H258014 4.593 1.324 0.621 0.6622 -0.1229 -1.0300 33814TIP3 OH258015 11.546 2.533 2.791 0.2714 -0.3463 0.6245 33814TIP3 H158016 11.526 2.485 2.871 -0.5448 0.4549 0.9162 33814TIP3 H258017 11.461 2.547 2.750 0.8085 -2.3548 -1.3522 33815TIP3 OH258018 2.580 10.995 11.642 0.0073 0.1382 0.1529 33815TIP3 H158019 2.573 10.902 11.663 -2.5190 -0.7161 -3.4948 33815TIP3 H258020 2.540 11.040 11.716 1.5484 -1.5530 2.1377 33816TIP3 OH258021 2.050 7.222 2.221 0.0438 0.1928 0.5757 33816TIP3 H158022 1.971 7.255 2.177 0.0168 -2.0186 -1.2202 33816TIP3 H258023 2.019 7.145 2.270 1.1442 -1.1375 -0.7320 33817TIP3 OH258024 7.882 7.269 11.146 0.1786 -0.3765 0.7632 33817TIP3 H158025 7.831 7.209 11.200 0.5980 -1.6214 -0.2049 33817TIP3 H258026 7.817 7.308 11.086 0.3040 -1.8988 -0.4158 33818TIP3 OH258027 6.008 4.366 1.839 0.2813 0.1669 0.1500 33818TIP3 H158028 5.913 4.364 1.825 0.0515 0.7628 1.5203 33818TIP3 H258029 6.020 4.347 1.932 1.6296 -1.6873 -0.3282 33819TIP3 OH258030 6.945 0.935 13.039 -0.1425 1.0558 -0.1614 33819TIP3 H158031 6.915 0.849 13.011 1.1939 0.7120 -0.6150 33819TIP3 H258032 7.011 0.917 13.106 0.4720 1.6864 -0.5752 33820TIP3 OH258033 7.644 10.142 4.180 -0.2357 0.5507 -0.7258 33820TIP3 H158034 7.618 10.220 4.228 -0.0660 -1.0359 2.1907 33820TIP3 H258035 7.563 10.093 4.167 0.0569 -0.3437 0.5913 33821TIP3 OH258036 1.700 2.640 11.588 -0.2479 0.0337 0.2756 33821TIP3 H158037 1.750 2.602 11.660 -1.8705 -0.2848 1.3027 33821TIP3 H258038 1.760 2.641 11.514 0.9450 -1.2338 1.1803 33822TIP3 OH258039 8.889 2.331 1.275 0.1003 0.4131 0.4255 33822TIP3 H158040 8.815 2.313 1.333 0.7869 0.9013 1.4652 33822TIP3 H258041 8.863 2.410 1.227 -0.7156 -0.3226 -0.3810 33823TIP3 OH258042 9.195 1.426 3.024 -0.1268 0.5468 0.2468 33823TIP3 H158043 9.160 1.431 2.935 -1.4378 -0.3531 0.6761 33823TIP3 H258044 9.271 1.483 3.023 0.1834 0.1732 -1.5877 33824TIP3 OH258045 7.762 2.722 1.046 0.4358 0.4183 0.1394 33824TIP3 H158046 7.809 2.722 0.962 -0.2871 0.4150 -0.2759 33824TIP3 H258047 7.724 2.634 1.052 0.3722 0.4632 0.4023 33825TIP3 OH258048 -0.011 1.629 11.944 0.4130 -0.0052 0.0036 33825TIP3 H158049 0.058 1.691 11.968 0.9269 1.3004 -4.1004 33825TIP3 H258050 0.035 1.547 11.927 0.3357 -0.2783 1.0031 33826TIP3 OH258051 0.180 2.916 3.322 0.0998 0.2146 0.9597 33826TIP3 H158052 0.242 2.986 3.345 -1.0513 1.7917 -0.4788 33826TIP3 H258053 0.210 2.885 3.236 0.6639 -1.2012 1.6308 33827TIP3 OH258054 1.171 4.879 3.352 -0.0743 0.2537 0.6877 33827TIP3 H158055 1.132 4.796 3.379 -1.4320 0.3390 -0.8955 33827TIP3 H258056 1.114 4.912 3.283 2.2419 0.8684 -1.0790 33828TIP3 OH258057 8.438 2.866 13.488 -0.3937 0.2186 -0.6811 33828TIP3 H158058 8.446 2.870 13.393 0.1359 -1.7035 -0.7492 33828TIP3 H258059 8.368 2.803 13.504 -0.5496 0.6012 0.2053 33829TIP3 OH258060 3.732 10.894 4.118 0.0576 0.1531 0.3838 33829TIP3 H158061 3.764 10.840 4.045 1.7233 2.8280 -1.0455 33829TIP3 H258062 3.637 10.893 4.109 0.2026 0.2795 -1.8176 33830TIP3 OH258063 2.284 5.100 3.563 0.0088 0.0083 0.6957 33830TIP3 H158064 2.264 5.013 3.529 1.2031 0.3680 -1.0738 33830TIP3 H258065 2.379 5.107 3.554 0.1018 0.9933 2.1186 33831TIP3 OH258066 10.585 5.001 2.399 -0.0469 0.0917 -0.2292 33831TIP3 H158067 10.598 4.926 2.457 -0.5057 1.4987 1.8154 33831TIP3 H258068 10.635 5.071 2.440 -1.2476 1.4145 -0.9437 33832TIP3 OH258069 9.881 3.629 2.090 0.2417 -0.0928 -0.1773 33832TIP3 H158070 9.960 3.589 2.053 -0.8015 -2.6559 0.1768 33832TIP3 H258071 9.893 3.622 2.185 -0.3505 -0.3732 -0.1220 33833TIP3 OH258072 10.894 0.257 10.816 -0.5061 -0.3895 0.0548 33833TIP3 H158073 10.940 0.315 10.755 -0.1032 1.9966 2.4466 33833TIP3 H258074 10.804 0.290 10.817 -0.5440 -0.5079 0.6310 33834TIP3 OH258075 2.536 4.227 2.577 0.3444 0.1610 -0.3414 33834TIP3 H158076 2.570 4.266 2.657 -2.1343 2.9638 -0.5335 33834TIP3 H258077 2.530 4.299 2.515 -1.9222 -1.0224 -1.6362 33835TIP3 OH258078 8.619 2.830 2.344 0.0272 -0.2216 0.3359 33835TIP3 H158079 8.572 2.750 2.321 -2.2019 1.0747 0.1049 33835TIP3 H258080 8.631 2.825 2.439 -2.2610 0.1846 0.7083 33836TIP3 OH258081 5.934 4.074 3.020 -0.5554 0.6040 -0.5590 33836TIP3 H158082 5.840 4.055 3.025 -0.7102 0.8269 -2.0658 33836TIP3 H258083 5.942 4.164 3.053 -0.8649 0.5771 -0.4022 33837TIP3 OH258084 5.724 10.478 13.181 -0.7341 -0.1243 -0.5683 33837TIP3 H158085 5.665 10.485 13.106 -1.1252 3.0398 -0.1030 33837TIP3 H258086 5.679 10.523 13.252 1.0028 -0.2114 0.6712 33838TIP3 OH258087 0.427 10.105 1.328 0.6726 0.2069 -0.1168 33838TIP3 H158088 0.487 10.176 1.308 0.7885 -0.0519 -0.7163 33838TIP3 H258089 0.470 10.056 1.399 -0.0922 1.5686 1.3502 33839TIP3 OH258090 2.792 11.423 10.155 0.1403 -0.8397 0.2633 33839TIP3 H158091 2.703 11.440 10.124 0.5926 -0.7468 -1.0394 33839TIP3 H258092 2.820 11.345 10.107 1.3705 0.1238 -0.6244 33840TIP3 OH258093 1.272 10.806 3.361 -0.1652 0.0573 -0.4545 33840TIP3 H158094 1.366 10.819 3.347 -0.0909 0.4990 0.3554 33840TIP3 H258095 1.257 10.839 3.450 -0.8462 -1.2107 -0.0802 33841TIP3 OH258096 0.296 6.024 0.035 -0.3846 0.7589 -0.1723 33841TIP3 H158097 0.251 5.950 0.075 0.0886 1.3471 1.5438 33841TIP3 H258098 0.228 6.072 -0.012 -1.0221 0.1564 0.1267 33842TIP3 OH258099 0.268 6.508 3.929 0.0632 0.3229 0.4610 33842TIP3 H158100 0.229 6.512 4.016 0.3271 -1.8779 0.7365 33842TIP3 H258101 0.357 6.541 3.941 0.0079 0.2947 0.9511 33843TIP3 OH258102 11.114 0.019 13.472 0.0100 0.1714 0.1282 33843TIP3 H158103 11.054 0.018 13.398 -0.6830 -0.4104 0.6888 33843TIP3 H258104 11.075 0.080 13.534 0.0225 -0.1788 0.4786 33844TIP3 OH258105 0.933 7.099 9.812 -1.3240 -0.6158 0.0485 33844TIP3 H158106 0.858 7.154 9.793 -1.4684 -0.2866 1.4602 33844TIP3 H258107 0.956 7.060 9.728 0.2536 3.3417 -1.5830 33845TIP3 OH258108 1.905 6.256 2.148 -0.1273 -0.2402 -0.0065 33845TIP3 H158109 1.980 6.300 2.109 -1.3625 1.8320 -0.1793 33845TIP3 H258110 1.829 6.293 2.103 -1.3152 -1.6869 0.7064 33846TIP3 OH258111 9.601 3.946 0.143 0.3559 0.8900 0.1466 33846TIP3 H158112 9.692 3.931 0.118 0.0046 0.1611 -0.7523 33846TIP3 H258113 9.606 4.007 0.217 1.5197 1.7258 -0.5885 33847TIP3 OH258114 9.569 11.328 4.148 -0.0916 0.6761 -0.2974 33847TIP3 H158115 9.538 11.409 4.188 -2.5252 -0.3168 0.0050 33847TIP3 H258116 9.546 11.259 4.211 1.2248 -0.3386 -0.8772 33848TIP3 OH258117 10.296 3.188 0.864 -0.4317 -0.1498 0.3588 33848TIP3 H158118 10.226 3.122 0.857 0.9805 -1.5701 -1.3561 33848TIP3 H258119 10.261 3.265 0.820 -2.2660 0.4922 2.7240 33849TIP3 OH258120 10.716 1.729 10.363 -0.2753 0.0794 -0.3236 33849TIP3 H158121 10.788 1.761 10.309 1.5909 -1.3122 1.1521 33849TIP3 H258122 10.709 1.636 10.340 0.1515 -0.3945 1.2737 33850TIP3 OH258123 5.867 6.325 3.577 -0.6437 0.4304 0.1362 33850TIP3 H158124 5.863 6.327 3.481 -1.6112 2.1021 0.1797 33850TIP3 H258125 5.914 6.404 3.601 0.6211 -0.5458 1.0473 33851TIP3 OH258126 4.282 0.011 3.870 0.5917 0.0749 0.2239 33851TIP3 H158127 4.291 0.070 3.945 1.3869 0.9425 -0.5228 33851TIP3 H258128 4.309 0.064 3.795 -2.0250 -0.1305 -0.9741 33852TIP3 OH258129 5.938 7.561 9.246 0.3390 0.4057 0.4133 33852TIP3 H158130 5.851 7.596 9.229 0.0177 -0.0153 1.1447 33852TIP3 H258131 5.958 7.509 9.168 -0.2786 0.0958 0.4537 33853TIP3 OH258132 9.168 3.674 3.876 -0.7587 -0.0887 0.4987 33853TIP3 H158133 9.212 3.672 3.791 0.5202 -0.7043 1.1530 33853TIP3 H258134 9.093 3.732 3.863 1.3931 2.7159 -0.1059 33854TIP3 OH258135 0.688 9.265 0.174 0.1147 0.1265 -0.4511 33854TIP3 H158136 0.593 9.260 0.164 -0.0825 0.2422 1.0928 33854TIP3 H258137 0.708 9.358 0.167 -0.4667 0.6822 3.1035 33855TIP3 OH258138 0.815 11.621 12.077 -0.5964 -0.5576 0.6111 33855TIP3 H158139 0.771 11.608 12.161 -0.9345 -1.4678 0.3034 33855TIP3 H258140 0.833 11.533 12.046 0.0195 -0.2148 -0.0225 33856TIP3 OH258141 3.201 0.547 1.757 0.4173 -0.0559 -0.1328 33856TIP3 H158142 3.169 0.511 1.839 -0.8296 0.0158 -0.5558 33856TIP3 H258143 3.126 0.540 1.697 0.9702 0.8234 -0.9667 33857TIP3 OH258144 11.432 10.019 2.494 -0.2917 -1.0806 0.1236 33857TIP3 H158145 11.348 9.983 2.465 -1.1339 0.0865 0.9838 33857TIP3 H258146 11.410 10.069 2.573 1.4101 -1.6778 1.0255 33858TIP3 OH258147 2.928 6.031 11.654 -0.3477 -0.3156 0.2400 33858TIP3 H158148 2.974 6.112 11.675 0.5108 -0.2606 -1.6850 33858TIP3 H258149 2.891 6.046 11.567 0.3566 -2.1950 -0.4293 33859TIP3 OH258150 5.803 4.018 11.252 -0.7532 0.0777 -0.2538 33859TIP3 H158151 5.788 4.107 11.284 0.2127 -0.6071 2.4313 33859TIP3 H258152 5.827 4.029 11.160 -2.1297 2.4149 -0.4230 33860TIP3 OH258153 3.825 0.603 12.346 -1.0409 -0.5180 -0.1604 33860TIP3 H158154 3.758 0.535 12.338 -0.8737 -0.5712 -1.3049 33860TIP3 H258155 3.777 0.685 12.330 -1.2845 -0.3208 1.4252 33861TIP3 OH258156 0.115 4.510 2.312 -0.2207 -0.7515 -0.0633 33861TIP3 H158157 0.207 4.504 2.337 -0.6595 1.0042 2.3434 33861TIP3 H258158 0.117 4.518 2.217 2.3267 1.7046 0.0684 33862TIP3 OH258159 0.941 0.428 13.389 0.0275 0.3097 -0.2940 33862TIP3 H158160 0.860 0.382 13.365 -1.2111 1.4946 1.3923 33862TIP3 H258161 1.011 0.368 13.363 -1.4751 -2.0160 0.7003 33863TIP3 OH258162 4.963 8.742 0.358 -0.3229 -0.1094 -0.1720 33863TIP3 H158163 4.974 8.831 0.325 0.2816 0.9057 2.5014 33863TIP3 H258164 5.043 8.697 0.332 -0.5985 0.1051 -1.4763 33864TIP3 OH258165 4.892 9.422 1.928 -0.1057 0.6757 -0.4058 33864TIP3 H158166 4.955 9.491 1.905 -0.7447 1.3127 -0.2598 33864TIP3 H258167 4.809 9.453 1.894 -0.3685 -0.1208 -0.5025 33865TIP3 OH258168 4.839 2.299 2.047 -0.6867 -0.0120 -0.3244 33865TIP3 H158169 4.898 2.359 2.000 0.7752 -0.9997 0.1610 33865TIP3 H258170 4.842 2.329 2.138 -1.1430 0.0887 -0.3418 33866TIP3 OH258171 0.108 9.210 1.741 -0.3215 0.2322 0.2552 33866TIP3 H158172 0.200 9.184 1.736 -0.5354 -0.4398 -0.5623 33866TIP3 H258173 0.075 9.167 1.819 0.0358 0.3926 0.4949 33867TIP3 OH258174 11.478 1.244 10.590 -0.3026 0.5234 0.1724 33867TIP3 H158175 11.516 1.174 10.644 -0.5109 0.0931 -0.2336 33867TIP3 H258176 11.445 1.307 10.654 -3.4038 -1.4527 0.7464 33868TIP3 OH258177 2.907 9.407 1.808 -0.2450 0.1389 0.1245 33868TIP3 H158178 2.904 9.433 1.716 -0.0784 2.5798 0.7577 33868TIP3 H258179 2.991 9.362 1.818 0.2777 0.9069 -0.6710 33869TIP3 OH258180 4.174 3.916 2.405 -0.3332 0.1455 -0.2323 33869TIP3 H158181 4.172 3.903 2.500 -0.4022 0.4927 -0.1847 33869TIP3 H258182 4.127 3.841 2.369 1.2945 -0.9826 -0.1073 33870TIP3 OH258183 1.409 5.278 4.697 0.5150 0.5607 0.0665 33870TIP3 H158184 1.363 5.201 4.731 2.5363 -0.4322 0.7318 33870TIP3 H258185 1.367 5.352 4.739 -1.0161 -0.2173 -0.0319 33871TIP3 OH258186 0.627 1.514 12.993 0.2998 -0.1122 0.2480 33871TIP3 H158187 0.684 1.480 12.924 -0.1228 -1.0556 0.3480 33871TIP3 H258188 0.556 1.559 12.946 1.2504 1.3398 0.1282 33872TIP3 OH258189 6.431 5.595 4.165 -0.2781 -0.0200 -0.2114 33872TIP3 H158190 6.504 5.593 4.102 0.8378 2.1987 0.8980 33872TIP3 H258191 6.373 5.663 4.132 -1.0447 -0.6490 -0.1950 33873TIP3 OH258192 9.830 7.894 0.906 -0.1483 0.3288 0.2820 33873TIP3 H158193 9.843 7.921 0.815 0.1357 1.8593 0.7504 33873TIP3 H258194 9.736 7.905 0.920 0.1572 2.6992 0.9080 33874TIP3 OH258195 2.703 8.535 0.381 -0.7271 -0.0403 0.6365 33874TIP3 H158196 2.617 8.578 0.372 -1.0242 0.2034 3.5922 33874TIP3 H258197 2.765 8.608 0.391 -0.3154 -0.2460 -0.2937 33875TIP3 OH258198 4.685 7.855 0.847 -0.3091 -0.2581 0.4474 33875TIP3 H158199 4.630 7.792 0.801 -0.3355 0.2719 -0.2624 33875TIP3 H258200 4.690 7.930 0.788 -0.4052 0.4664 1.3341 33876TIP3 OH258201 9.832 8.098 4.125 -0.4749 0.6207 0.0360 33876TIP3 H158202 9.874 8.022 4.166 -0.3982 -0.2703 -1.5902 33876TIP3 H258203 9.868 8.174 4.171 -0.5240 -0.3144 1.6786 33877TIP3 OH258204 1.493 1.944 3.230 0.0238 -0.1604 -0.0525 33877TIP3 H158205 1.581 1.912 3.209 0.6233 1.0824 0.5050 33877TIP3 H258206 1.457 1.877 3.288 0.0983 -1.3125 -1.2753 33878TIP3 OH258207 3.395 10.385 2.300 0.7621 0.2842 -0.6025 33878TIP3 H158208 3.420 10.410 2.389 -0.5931 3.5242 -0.9821 33878TIP3 H258209 3.457 10.316 2.276 1.6438 -0.1594 2.5423 33879TIP3 OH258210 2.204 9.770 5.259 -0.0480 0.1532 -0.2239 33879TIP3 H158211 2.195 9.738 5.348 -2.0001 0.1541 -0.3695 33879TIP3 H258212 2.225 9.692 5.207 -0.7039 -0.1824 0.0019 33880TIP3 OH258213 5.384 9.663 12.111 0.5354 0.5293 0.2013 33880TIP3 H158214 5.467 9.705 12.134 0.0700 0.4778 2.0798 33880TIP3 H258215 5.326 9.736 12.088 -0.2109 1.0318 3.2634 33881TIP3 OH258216 5.931 2.150 3.427 0.0629 0.2720 0.4371 33881TIP3 H158217 5.933 2.055 3.438 0.7442 0.1199 -0.8395 33881TIP3 H258218 5.851 2.178 3.472 -1.0135 -1.0998 -0.5412 33882TIP3 OH258219 2.538 7.768 12.271 0.0964 0.5570 0.1616 33882TIP3 H158220 2.586 7.717 12.206 1.2963 -0.7654 1.9794 33882TIP3 H258221 2.577 7.855 12.266 -0.2100 0.6325 -1.2388 33883TIP3 OH258222 9.982 1.721 1.249 -0.0727 -0.0214 -0.6266 33883TIP3 H158223 9.933 1.749 1.172 -0.0912 2.9596 0.3222 33883TIP3 H258224 9.930 1.650 1.287 -2.0363 0.9622 -1.3554 33884TIP3 OH258225 3.657 0.315 5.679 -0.0217 -0.1148 0.1974 33884TIP3 H158226 3.590 0.366 5.724 -0.2822 0.5732 -0.9158 33884TIP3 H258227 3.688 0.373 5.609 -0.8113 -1.7006 -1.5635 33885TIP3 OH258228 9.984 7.393 4.226 -0.5733 -0.3855 -0.2416 33885TIP3 H158229 10.062 7.434 4.265 0.3412 -3.1885 1.1746 33885TIP3 H258230 9.939 7.353 4.300 -2.7265 0.1085 -1.2239 33886TIP3 OH258231 3.725 10.170 2.728 0.1403 -0.1258 -0.5776 33886TIP3 H158232 3.729 10.263 2.753 -0.8120 -0.7021 2.0372 33886TIP3 H258233 3.805 10.132 2.763 -0.0253 -0.5049 -0.6041 33887TIP3 OH258234 9.829 4.615 0.745 -0.2197 -0.2320 -0.2963 33887TIP3 H158235 9.772 4.578 0.678 -0.1582 0.1629 -0.5737 33887TIP3 H258236 9.770 4.639 0.816 -0.3378 -0.3025 -0.3704 33888TIP3 OH258237 7.696 5.292 2.213 0.4843 -0.1423 0.7416 33888TIP3 H158238 7.742 5.370 2.243 0.0548 -0.2768 1.8107 33888TIP3 H258239 7.618 5.325 2.169 -0.0468 0.0478 1.7824 33889TIP3 OH258240 0.405 6.929 10.720 0.7841 0.3181 0.2052 33889TIP3 H158241 0.485 6.981 10.705 1.3461 -0.8096 -0.8264 33889TIP3 H258242 0.337 6.976 10.672 1.2501 0.2059 -0.5780 33890TIP3 OH258243 7.499 3.007 12.339 0.5247 -0.0432 -0.1481 33890TIP3 H158244 7.584 2.965 12.347 1.4275 1.6763 -0.2893 33890TIP3 H258245 7.500 3.049 12.253 -0.0557 0.8157 0.2447 33891TIP3 OH258246 3.126 5.076 9.640 -0.0092 -0.7822 -0.6865 33891TIP3 H158247 3.204 5.090 9.695 0.0095 -1.2762 -0.5847 33891TIP3 H258248 3.134 4.986 9.611 -0.4114 -0.7486 -0.8932 33892TIP3 OH258249 2.443 5.451 5.316 0.3191 0.3811 -0.0709 33892TIP3 H158250 2.493 5.502 5.253 1.8334 -0.4376 0.4057 33892TIP3 H258251 2.501 5.444 5.392 -0.6606 -0.3461 0.6329 33893TIP3 OH258252 3.830 4.648 5.525 0.0613 0.1699 -0.2879 33893TIP3 H158253 3.909 4.626 5.476 -0.0386 -1.0900 0.0913 33893TIP3 H258254 3.843 4.608 5.611 -0.6240 0.6800 0.0704 33894TIP3 OH258255 4.753 8.537 1.296 -0.5486 -0.2831 0.2384 33894TIP3 H158256 4.668 8.580 1.283 -0.6373 -0.7610 -0.9256 33894TIP3 H258257 4.805 8.600 1.346 -1.5877 0.0114 0.9917 33895TIP3 OH258258 10.991 5.496 2.879 -0.4071 0.0330 -0.1844 33895TIP3 H158259 10.973 5.406 2.908 -0.1508 -0.0196 -0.1849 33895TIP3 H258260 10.974 5.550 2.956 -1.1424 0.0524 -0.3473 33896TIP3 OH258261 4.928 10.062 13.235 0.2167 0.4052 -0.2899 33896TIP3 H158262 4.852 10.090 13.185 -0.3774 -1.3369 -0.4459 33896TIP3 H258263 4.928 10.117 13.313 0.3209 2.1821 -1.4880 33897TIP3 OH258264 6.059 0.932 2.035 -0.2018 -0.3769 0.2715 33897TIP3 H158265 6.003 1.003 2.003 -0.2244 0.3612 1.8220 33897TIP3 H258266 6.147 0.955 2.004 -0.2462 0.2188 0.5747 33898TIP3 OH258267 11.067 1.886 1.176 0.0452 0.6967 -0.1785 33898TIP3 H158268 11.154 1.926 1.179 0.2196 0.2802 1.8080 33898TIP3 H258269 11.045 1.869 1.268 -1.5133 -0.5738 -0.7341 33899TIP3 OH258270 2.709 10.605 0.692 -0.1316 1.0223 0.0191 33899TIP3 H158271 2.681 10.570 0.776 1.0102 1.0877 0.4325 33899TIP3 H258272 2.789 10.653 0.711 0.7788 0.0916 -1.2753 33900TIP3 OH258273 2.667 3.826 2.306 0.0243 0.2958 -0.0369 33900TIP3 H158274 2.733 3.853 2.242 -1.6228 1.8175 -1.1707 33900TIP3 H258275 2.620 3.755 2.262 -0.4299 0.6241 -0.0796 33901TIP3 OH258276 1.363 1.831 4.415 0.1022 0.1769 -0.1599 33901TIP3 H158277 1.313 1.903 4.453 -0.7859 -0.5435 0.0804 33901TIP3 H258278 1.324 1.752 4.453 0.2939 -0.4874 -1.2842 33902TIP3 OH258279 0.492 1.459 12.171 -0.0370 0.6754 0.6731 33902TIP3 H158280 0.417 1.423 12.124 -0.1765 -0.0508 1.4227 33902TIP3 H258281 0.514 1.392 12.236 1.5216 0.6711 0.1974 33903TIP3 OH258282 9.701 0.767 12.547 -0.2429 0.1387 0.2626 33903TIP3 H158283 9.730 0.833 12.485 -0.8424 0.0470 -0.1219 33903TIP3 H258284 9.649 0.705 12.495 -1.2605 0.3791 0.9451 33904TIP3 OH258285 5.243 11.067 13.052 -0.3236 0.6545 -0.3404 33904TIP3 H158286 5.257 11.104 12.965 -2.9053 0.7259 -0.7994 33904TIP3 H258287 5.271 10.976 13.045 2.0319 1.3027 -0.4030 33905TIP3 OH258288 7.130 6.688 0.541 -0.0125 0.4468 -0.3051 33905TIP3 H158289 7.140 6.720 0.451 0.1453 -2.0033 -1.2295 33905TIP3 H258290 7.036 6.690 0.558 0.0238 1.7567 -0.1565 33906TIP3 OH258291 2.800 3.068 3.570 0.3581 -0.0025 0.1897 33906TIP3 H158292 2.740 3.056 3.496 0.0507 0.7245 0.3135 33906TIP3 H258293 2.748 3.113 3.636 1.3123 1.5931 -0.0972 33907TIP3 OH258294 0.035 1.946 1.194 -0.0772 0.0298 -0.6133 33907TIP3 H158295 0.034 2.024 1.138 1.0725 -0.1019 -0.8411 33907TIP3 H258296 0.127 1.922 1.200 -0.2120 -0.2021 1.0040 33908TIP3 OH258297 5.778 3.805 13.276 -0.0354 -0.0969 -0.2371 33908TIP3 H158298 5.862 3.758 13.275 0.6477 1.0748 -0.1032 33908TIP3 H258299 5.771 3.844 13.188 -0.2991 0.0440 -0.1553 33909TIP3 OH258300 0.402 5.709 11.181 -0.2274 -0.7171 0.4617 33909TIP3 H158301 0.437 5.778 11.125 0.1203 0.9677 2.6342 33909TIP3 H258302 0.375 5.640 11.120 2.0780 0.0794 -1.6290 33910TIP3 OH258303 1.758 8.732 1.350 0.1503 -0.2837 -0.2852 33910TIP3 H158304 1.787 8.809 1.398 2.6691 -1.4391 0.1953 33910TIP3 H258305 1.713 8.679 1.415 -0.7898 0.3281 -0.4117 33911TIP3 OH258306 3.378 5.101 4.798 0.1006 -0.6262 -0.2135 33911TIP3 H158307 3.432 5.160 4.850 2.2478 -0.6949 -2.1883 33911TIP3 H258308 3.292 5.142 4.795 -0.4653 -1.0945 4.0412 33912TIP3 OH258309 3.196 7.468 1.842 0.0180 -0.3504 -0.0167 33912TIP3 H158310 3.270 7.409 1.831 -1.4297 -2.0317 -1.3012 33912TIP3 H258311 3.161 7.447 1.930 0.3003 -0.4720 0.0662 33913TIP3 OH258312 4.781 3.924 10.248 0.4046 -0.1166 0.0862 33913TIP3 H158313 4.795 3.841 10.203 0.3871 0.2098 -0.5278 33913TIP3 H258314 4.713 3.906 10.312 0.9222 -0.7633 0.4638 33914TIP3 OH258315 1.094 9.187 3.102 -0.0877 0.1607 -0.2506 33914TIP3 H158316 1.056 9.117 3.048 -1.1324 -0.6303 1.4374 33914TIP3 H258317 1.145 9.140 3.169 0.8377 1.1057 -0.2693 33915TIP3 OH258318 11.273 10.411 3.418 0.6717 -0.0085 -0.1840 33915TIP3 H158319 11.333 10.363 3.361 2.0625 0.3719 0.9044 33915TIP3 H258320 11.187 10.372 3.402 1.3686 -1.2351 -1.0580 33916TIP3 OH258321 10.958 10.195 12.518 0.7026 0.1039 0.0056 33916TIP3 H158322 10.880 10.210 12.465 1.2026 -0.6356 -0.9641 33916TIP3 H258323 10.927 10.147 12.595 0.0314 0.8611 0.2238 33917TIP3 OH258324 5.097 0.056 10.377 -0.1405 0.0112 -0.4405 33917TIP3 H158325 5.033 0.078 10.443 0.4484 2.6836 -0.6684 33917TIP3 H258326 5.168 0.013 10.425 -0.7633 -0.2690 0.2432 33918TIP3 OH258327 11.379 10.964 1.288 -0.2087 -0.2524 0.1434 33918TIP3 H158328 11.418 11.012 1.361 -0.3530 0.9918 -0.5580 33918TIP3 H258329 11.409 10.874 1.299 -0.9346 -0.2865 2.2090 33919TIP3 OH258330 7.217 3.935 10.160 0.7617 0.3267 0.3826 33919TIP3 H158331 7.140 3.991 10.157 0.3651 -0.2443 -0.3650 33919TIP3 H258332 7.264 3.953 10.078 1.9055 1.3161 1.2122 33920TIP3 OH258333 8.036 0.471 2.803 0.3122 0.5755 0.2838 33920TIP3 H158334 8.051 0.411 2.877 -0.8402 0.7051 0.6372 33920TIP3 H258335 8.101 0.444 2.738 -2.9422 -4.2786 -1.5757 33921TIP3 OH258336 1.070 9.732 10.506 0.3205 0.0707 0.1731 33921TIP3 H158337 0.993 9.736 10.449 1.9984 0.8828 -2.2038 33921TIP3 H258338 1.143 9.719 10.446 2.0179 -1.3202 2.3945 33922TIP3 OH258339 0.944 8.550 3.371 0.1569 0.5138 -0.0525 33922TIP3 H158340 0.949 8.644 3.355 0.4623 0.1843 -2.2513 33922TIP3 H258341 0.963 8.540 3.464 0.4019 2.5977 0.1614 33923TIP3 OH258342 2.219 8.801 12.083 0.5077 -0.3387 -0.0082 33923TIP3 H158343 2.186 8.793 12.172 -1.1783 0.3685 -0.5111 33923TIP3 H258344 2.297 8.747 12.080 -0.3027 -1.6521 1.4628 33924TIP3 OH258345 7.591 4.938 1.467 0.1539 -0.4029 -0.5651 33924TIP3 H158346 7.507 4.980 1.486 0.4547 -0.5357 1.2329 33924TIP3 H258347 7.619 4.977 1.384 -1.4199 0.0178 -0.9457 33925TIP3 OH258348 3.377 8.335 4.262 -0.2358 -0.0921 0.6139 33925TIP3 H158349 3.347 8.244 4.263 0.8363 -0.4888 2.4185 33925TIP3 H258350 3.327 8.377 4.333 -2.3856 1.3935 -1.6017 33926TIP3 OH258351 6.805 1.972 12.277 0.1740 0.2714 0.2083 33926TIP3 H158352 6.727 1.923 12.250 1.4152 -0.3451 -2.7170 33926TIP3 H258353 6.878 1.910 12.265 1.4504 1.8379 -0.5142 33927TIP3 OH258354 4.059 0.752 0.164 -0.2704 -0.3640 -0.3443 33927TIP3 H158355 4.065 0.662 0.132 0.1289 -0.8835 1.0918 33927TIP3 H258356 3.967 0.762 0.190 -0.0522 -0.8032 0.6535 33928TIP3 OH258357 0.887 2.823 9.938 -0.5204 0.0023 0.1877 33928TIP3 H158358 0.887 2.850 10.030 -1.0077 0.3210 0.0973 33928TIP3 H258359 0.870 2.904 9.889 1.3532 0.1662 -0.2842 33929TIP3 OH258360 1.000 1.279 4.084 -0.1589 0.1018 0.2371 33929TIP3 H158361 0.965 1.367 4.072 -1.7144 -0.4549 0.4346 33929TIP3 H258362 0.981 1.258 4.176 0.9897 -0.1260 0.4393 33930TIP3 OH258363 11.044 0.497 3.086 0.1157 0.2124 0.3061 33930TIP3 H158364 11.135 0.468 3.073 -0.2254 -1.4695 1.4450 33930TIP3 H258365 11.017 0.457 3.168 -2.6050 -1.7909 -1.3959 33931TIP3 OH258366 4.131 8.533 13.386 0.2792 0.6085 1.2342 33931TIP3 H158367 4.107 8.514 13.476 0.6994 -1.2999 0.9829 33931TIP3 H258368 4.068 8.484 13.333 3.1577 -2.7166 0.5662 33932TIP3 OH258369 4.862 1.692 2.328 0.2264 1.4260 -0.6020 33932TIP3 H158370 4.781 1.713 2.281 1.1918 0.8042 -2.6782 33932TIP3 H258371 4.925 1.756 2.297 0.3515 2.5250 1.7475 33933TIP3 OH258372 7.550 0.308 12.506 0.3591 -0.5183 -0.5534 33933TIP3 H158373 7.643 0.312 12.484 0.3395 0.4459 -0.5288 33933TIP3 H258374 7.515 0.237 12.453 0.6380 0.6639 -2.4130 33934TIP3 OH258375 10.085 3.770 1.850 0.6555 0.0267 -0.0414 33934TIP3 H158376 10.116 3.837 1.789 -0.5526 -0.8910 -1.7566 33934TIP3 H258377 10.134 3.786 1.931 3.4752 0.3535 -1.6870 33935TIP3 OH258378 6.165 6.930 13.248 0.0328 0.5242 0.6499 33935TIP3 H158379 6.104 6.868 13.208 -0.4402 1.2083 0.2839 33935TIP3 H258380 6.171 7.002 13.184 0.9445 0.6354 0.8444 33936TIP3 OH258381 9.162 1.573 11.312 -0.1367 -0.3305 -0.1090 33936TIP3 H158382 9.192 1.506 11.251 -0.5118 0.1181 -0.8096 33936TIP3 H258383 9.103 1.527 11.372 -0.1320 -0.6909 -0.3774 33937TIP3 OH258384 5.319 0.744 1.737 0.3667 -0.2526 -0.2025 33937TIP3 H158385 5.332 0.650 1.738 0.0191 -0.3339 -1.6810 33937TIP3 H258386 5.275 0.762 1.654 0.0326 1.1615 0.2459 33938TIP3 OH258387 4.708 3.607 0.642 -0.3592 0.4143 -0.3428 33938TIP3 H158388 4.665 3.547 0.703 0.1642 1.6334 1.2930 33938TIP3 H258389 4.696 3.694 0.680 0.5289 1.1625 -1.6624 33939TIP3 OH258390 11.574 3.245 12.427 0.3433 0.3598 0.6745 33939TIP3 H158391 11.637 3.181 12.393 0.4284 1.0005 -0.4484 33939TIP3 H258392 11.497 3.193 12.451 0.8092 -0.2792 0.8088 33940TIP3 OH258393 7.407 1.786 4.292 0.2595 -0.2338 0.4502 33940TIP3 H158394 7.395 1.713 4.352 -1.7159 -0.3904 -0.0716 33940TIP3 H258395 7.482 1.834 4.327 -0.5284 -0.5678 2.7809 33941TIP3 OH258396 10.743 1.308 9.690 0.3232 0.4657 -0.1985 33941TIP3 H158397 10.736 1.279 9.781 -1.9158 2.4132 0.3666 33941TIP3 H258398 10.748 1.404 9.696 2.9308 0.5313 -2.0678 33942TIP3 OH258399 5.880 3.106 2.949 0.1791 0.0824 -0.3355 33942TIP3 H158400 5.960 3.087 2.998 1.2783 1.3367 -1.5636 33942TIP3 H258401 5.890 3.058 2.867 -0.3104 0.2625 -0.5054 33943TIP3 OH258402 5.325 2.720 3.637 -0.2608 -0.0299 -0.1185 33943TIP3 H158403 5.349 2.772 3.560 -0.9595 -0.2759 -0.5126 33943TIP3 H258404 5.233 2.741 3.651 -0.4487 -0.8873 -0.0563 33944TIP3 OH258405 6.032 7.720 2.754 -0.1844 -0.1335 -0.3083 33944TIP3 H158406 6.085 7.702 2.832 -1.6388 -1.8427 0.3648 33944TIP3 H258407 6.089 7.697 2.681 1.3038 1.7620 0.1809 33945TIP3 OH258408 5.425 6.705 4.546 -0.5863 0.5086 0.4103 33945TIP3 H158409 5.516 6.729 4.564 0.0286 -0.4830 -1.1132 33945TIP3 H258410 5.426 6.609 4.543 -1.6331 0.4933 0.0931 33946TIP3 OH258411 2.153 8.033 2.258 0.4302 -0.2255 -0.2974 33946TIP3 H158412 2.149 8.010 2.166 1.4654 0.3287 -0.5046 33946TIP3 H258413 2.088 8.102 2.269 1.1846 0.6259 -0.9281 33947TIP3 OH258414 1.907 4.697 0.253 0.2120 0.5616 0.1618 33947TIP3 H158415 1.843 4.630 0.232 -0.3774 1.5935 -1.5451 33947TIP3 H258416 1.962 4.657 0.321 -1.2248 -0.9337 0.5243 33948TIP3 OH258417 2.534 10.054 4.118 -1.4826 0.5984 -0.2752 33948TIP3 H158418 2.503 9.964 4.101 -1.3205 0.1695 1.4831 33948TIP3 H258419 2.456 10.108 4.107 -1.6999 0.1801 -0.8575 33949TIP3 OH258420 5.698 1.087 1.252 0.4597 0.6941 -0.5744 33949TIP3 H158421 5.698 1.067 1.159 -0.5362 -2.1373 -0.0639 33949TIP3 H258422 5.734 1.008 1.294 1.0421 1.9497 1.4453 33950TIP3 OH258423 9.645 5.494 2.066 0.2196 -0.4556 -0.3716 33950TIP3 H158424 9.717 5.439 2.034 -0.8742 -2.2334 0.0899 33950TIP3 H258425 9.568 5.460 2.021 -0.7344 -0.3284 1.1236 33951TIP3 OH258426 4.446 6.658 3.346 -0.3649 -0.2518 0.9008 33951TIP3 H158427 4.534 6.683 3.320 -0.8161 0.6457 0.2052 33951TIP3 H258428 4.425 6.583 3.290 -0.0613 -0.4419 1.0404 33952TIP3 OH258429 6.778 5.272 3.941 -0.5192 0.3357 -0.2195 33952TIP3 H158430 6.753 5.357 3.905 0.5279 1.3688 1.3543 33952TIP3 H258431 6.701 5.244 3.991 -0.9625 0.2111 -0.9530 33953TIP3 OH258432 8.740 11.171 4.351 0.1528 0.0738 0.5512 33953TIP3 H158433 8.792 11.220 4.415 0.9835 -0.2893 0.1703 33953TIP3 H258434 8.687 11.110 4.404 1.2568 -0.6312 0.8736 33954TIP3 OH258435 6.984 3.734 5.426 -0.1512 0.1913 -0.4882 33954TIP3 H158436 6.941 3.651 5.446 0.4936 -0.3646 -1.3405 33954TIP3 H258437 7.072 3.709 5.396 0.7786 1.2830 1.1181 33955TIP3 OH258438 0.454 8.786 3.515 0.0819 0.5800 0.1630 33955TIP3 H158439 0.381 8.740 3.556 1.1977 0.4622 2.1035 33955TIP3 H258440 0.448 8.761 3.422 -3.2867 1.8926 -0.1142 33956TIP3 OH258441 9.844 7.938 12.485 -0.3980 0.7785 -0.1144 33956TIP3 H158442 9.794 7.938 12.403 -1.3525 -0.8938 0.4275 33956TIP3 H258443 9.929 7.974 12.461 -0.0033 -1.3503 -2.2853 33957TIP3 OH258444 5.911 3.612 0.527 -0.2723 -0.1522 0.2192 33957TIP3 H158445 5.841 3.610 0.592 2.0603 -0.3951 2.9089 33957TIP3 H258446 5.919 3.521 0.497 0.6076 -0.7261 2.0084 33958TIP3 OH258447 9.287 2.133 0.209 -0.0167 -0.0051 0.3135 33958TIP3 H158448 9.251 2.186 0.139 -1.6131 -0.1381 0.9969 33958TIP3 H258449 9.345 2.192 0.257 1.5050 -0.0547 -1.3793 33959TIP3 OH258450 6.395 0.103 13.305 0.5851 -0.2447 -0.1746 33959TIP3 H158451 6.367 0.039 13.371 -1.9890 -0.0271 -0.9230 33959TIP3 H258452 6.346 0.078 13.226 -1.8682 3.5094 -0.0853 33960TIP3 OH258453 4.351 10.098 12.690 -0.2117 0.4900 0.0227 33960TIP3 H158454 4.416 10.046 12.736 -0.7130 -0.0093 0.1744 33960TIP3 H258455 4.270 10.086 12.740 -0.2772 1.6486 0.2406 33961TIP3 OH258456 6.191 1.764 4.705 -0.1567 0.6675 -0.1760 33961TIP3 H158457 6.100 1.750 4.731 0.4221 -1.5228 0.9285 33961TIP3 H258458 6.229 1.817 4.776 -0.0703 -0.2321 0.4687 33962TIP3 OH258459 3.641 2.672 12.391 0.5111 0.3040 -0.3041 33962TIP3 H158460 3.641 2.579 12.410 -0.0898 -0.1977 -2.5283 33962TIP3 H258461 3.587 2.681 12.313 0.1412 2.5893 0.1322 33963TIP3 OH258462 2.824 2.309 3.105 0.5275 0.0028 -0.2436 33963TIP3 H158463 2.865 2.268 3.181 -0.6262 0.0068 0.4114 33963TIP3 H258464 2.778 2.238 3.060 -1.7118 0.5232 1.0503 33964TIP3 OH258465 1.504 11.550 0.827 -0.4683 0.0557 -0.1514 33964TIP3 H158466 1.467 11.582 0.744 -0.3037 -0.9212 -0.6158 33964TIP3 H258467 1.595 11.528 0.805 -0.2848 0.2434 0.4103 33965TIP3 OH258468 4.616 5.028 0.448 -0.1131 0.4822 0.1052 33965TIP3 H158469 4.653 5.116 0.444 -0.7148 0.8318 1.6396 33965TIP3 H258470 4.542 5.036 0.507 -1.7957 -0.5184 -1.7397 33966TIP3 OH258471 1.733 6.350 12.033 -0.3547 -0.2597 -0.1136 33966TIP3 H158472 1.649 6.305 12.043 -0.7900 0.2681 -1.1953 33966TIP3 H258473 1.729 6.387 11.945 0.8290 0.1705 0.0032 33967TIP3 OH258474 5.430 10.595 4.285 0.2710 -0.2367 -0.2782 33967TIP3 H158475 5.356 10.631 4.237 -1.8011 -2.9002 0.7057 33967TIP3 H258476 5.497 10.663 4.279 -1.9289 1.9699 -1.8966 33968TIP3 OH258477 6.909 7.001 0.715 0.7570 -0.3426 -0.1334 33968TIP3 H158478 7.001 7.019 0.731 0.2802 0.6722 1.7113 33968TIP3 H258479 6.867 7.012 0.800 -1.2284 0.1991 -1.1210 33969TIP3 OH258480 10.465 1.890 3.917 -0.3712 -0.2183 0.1733 33969TIP3 H158481 10.435 1.867 4.005 0.0554 1.4509 0.7987 33969TIP3 H258482 10.476 1.806 3.873 0.9346 -1.2282 2.2273 33970TIP3 OH258483 1.251 4.159 10.217 0.0382 -0.9075 0.3539 33970TIP3 H158484 1.164 4.171 10.179 0.9547 -0.6450 -1.8251 33970TIP3 H258485 1.311 4.183 10.147 1.8865 -2.4492 1.3088 33971TIP3 OH258486 10.492 10.354 12.842 -0.2868 -0.1246 0.1652 33971TIP3 H158487 10.424 10.289 12.861 -0.3302 -0.6722 -1.6679 33971TIP3 H258488 10.545 10.357 12.921 -1.8438 -0.4331 1.2670 33972TIP3 OH258489 2.847 2.263 0.374 0.1278 -0.1596 -0.2865 33972TIP3 H158490 2.772 2.218 0.414 0.9229 -1.2633 0.0185 33972TIP3 H258491 2.923 2.210 0.400 0.9032 0.3674 -1.4097 33973TIP3 OH258492 0.138 10.719 3.164 0.1114 -0.1275 0.0004 33973TIP3 H158493 0.146 10.680 3.077 -0.3761 0.6777 -0.4201 33973TIP3 H258494 0.081 10.660 3.212 -1.2517 0.4428 -0.8662 33974TIP3 OH258495 6.638 1.437 12.658 0.0287 -0.7224 0.2866 33974TIP3 H158496 6.712 1.446 12.718 -0.2850 -1.3611 0.7821 33974TIP3 H258497 6.638 1.344 12.634 -0.9431 -0.8489 0.7333 33975TIP3 OH258498 10.520 6.641 1.576 0.4062 -0.7787 -0.7475 33975TIP3 H158499 10.534 6.722 1.528 -1.1686 -0.9229 -1.5012 33975TIP3 H258500 10.553 6.573 1.517 0.6093 -0.7792 -0.6335 33976TIP3 OH258501 10.030 1.966 4.490 0.0123 -0.1974 -0.3440 33976TIP3 H158502 10.075 2.050 4.486 0.6426 -0.4799 0.5114 33976TIP3 H258503 9.945 1.986 4.530 -0.8822 0.4213 -2.4376 33977TIP3 OH258504 4.713 2.929 4.210 -0.2810 0.0583 -0.3866 33977TIP3 H158505 4.807 2.936 4.229 -0.1453 -1.2966 -0.4150 33977TIP3 H258506 4.689 2.842 4.242 -1.5395 0.3859 -0.3773 33978TIP3 OH258507 5.796 4.061 13.360 0.4319 -0.2320 -0.0309 33978TIP3 H158508 5.837 4.070 13.446 1.8157 -1.0834 -0.5672 33978TIP3 H258509 5.815 3.971 13.334 -0.4496 -0.1557 -1.0015 33979TIP3 OH258510 11.538 5.776 12.519 -0.9362 -0.3783 -0.0127 33979TIP3 H158511 11.525 5.694 12.472 -1.9924 0.1975 -0.7673 33979TIP3 H258512 11.589 5.752 12.596 0.6685 -1.3847 -1.3189 33980TIP3 OH258513 3.193 3.060 9.639 0.1553 -0.3361 -0.0201 33980TIP3 H158514 3.210 3.139 9.690 -0.9310 -0.0140 -0.1306 33980TIP3 H258515 3.238 2.990 9.687 -0.5099 0.0280 1.1691 33981TIP3 OH258516 4.145 8.301 0.835 -0.0914 0.8978 0.0700 33981TIP3 H158517 4.138 8.395 0.851 -1.8507 1.3464 -2.6753 33981TIP3 H258518 4.235 8.288 0.806 0.5267 1.4878 1.6612 33982TIP3 OH258519 11.555 1.453 10.798 0.3906 -0.0547 0.1469 33982TIP3 H158520 11.617 1.495 10.738 -1.8358 -0.4279 -2.6467 33982TIP3 H258521 11.515 1.525 10.846 -1.2387 0.9241 -2.4500 33983TIP3 OH258522 9.793 9.603 4.064 -0.1906 0.3118 -0.1389 33983TIP3 H158523 9.758 9.520 4.032 1.1411 -0.7148 0.9666 33983TIP3 H258524 9.778 9.664 3.992 1.1434 -1.4892 -2.0625 33984TIP3 OH258525 4.798 7.108 2.949 -0.1016 0.0724 0.1680 33984TIP3 H158526 4.709 7.080 2.968 -0.6872 1.4242 -0.5013 33984TIP3 H258527 4.793 7.148 2.862 1.5678 -1.7007 -0.8357 33985TIP3 OH258528 8.945 2.935 12.921 -0.2837 -0.1206 -0.0814 33985TIP3 H158529 8.977 2.983 12.845 -0.2185 -1.5048 -0.9606 33985TIP3 H258530 8.929 3.002 12.987 -1.1281 1.2083 -1.5765 33986TIP3 OH258531 0.676 6.786 3.399 -0.0734 -0.6094 -0.4497 33986TIP3 H158532 0.753 6.785 3.456 -0.6818 -0.1373 0.4006 33986TIP3 H258533 0.710 6.815 3.314 0.7144 -0.5880 -0.1385 33987TIP3 OH258534 3.598 1.990 1.756 -0.0177 0.4328 -0.0921 33987TIP3 H158535 3.581 2.031 1.841 -0.3161 0.9582 -0.4002 33987TIP3 H258536 3.603 2.063 1.694 0.0869 0.0472 -0.5463 33988TIP3 OH258537 0.711 8.142 9.158 0.6665 -0.1099 0.5702 33988TIP3 H158538 0.723 8.236 9.151 -1.8943 0.2952 0.7713 33988TIP3 H258539 0.692 8.127 9.251 -1.2927 -0.4454 0.1639 33989TIP3 OH258540 10.414 3.093 3.517 0.2794 -0.0208 0.3914 33989TIP3 H158541 10.379 3.004 3.526 -1.3061 0.5073 -0.3089 33989TIP3 H258542 10.375 3.141 3.590 -2.4524 1.1459 -1.6888 33990TIP3 OH258543 8.816 8.835 12.404 -0.7071 -0.6981 0.1220 33990TIP3 H158544 8.872 8.765 12.371 0.3992 0.6091 -0.9335 33990TIP3 H258545 8.848 8.852 12.493 2.5680 1.7861 -1.2973 33991TIP3 OH258546 9.255 2.648 12.354 -0.4035 -0.6071 -0.0135 33991TIP3 H158547 9.221 2.703 12.425 -0.8332 -0.8676 -0.0119 33991TIP3 H258548 9.184 2.648 12.289 -0.6383 -1.6104 0.2337 33992TIP3 OH258549 4.242 2.213 1.253 0.1028 -0.1623 -0.2398 33992TIP3 H158550 4.167 2.154 1.251 1.1232 -1.7005 2.0961 33992TIP3 H258551 4.297 2.186 1.179 -0.6753 -0.3338 -0.7660 33993TIP3 OH258552 2.453 8.608 11.946 -0.2120 -0.1236 -0.2535 33993TIP3 H158553 2.368 8.566 11.935 0.1367 -0.8400 -0.2541 33993TIP3 H258554 2.470 8.603 12.040 0.2158 -0.7662 -0.3567 33994TIP3 OH258555 1.616 6.515 13.046 0.0358 0.0140 -0.6260 33994TIP3 H158556 1.631 6.483 12.957 2.0416 -0.0714 -0.3044 33994TIP3 H258557 1.700 6.500 13.091 -1.2095 -0.8081 1.5473 33995TIP3 OH258558 4.895 7.158 5.106 0.1761 0.4369 -0.4646 33995TIP3 H158559 4.971 7.191 5.058 -0.3803 1.5856 -0.5987 33995TIP3 H258560 4.838 7.235 5.116 -1.2619 -0.5152 -0.9384 33996TIP3 OH258561 7.631 6.738 12.799 0.0858 0.2198 -0.5878 33996TIP3 H158562 7.635 6.769 12.708 1.7115 -1.8331 -1.3093 33996TIP3 H258563 7.546 6.767 12.831 -0.4064 1.2620 -2.6688 33997TIP3 OH258564 6.172 10.606 0.804 -0.4274 0.5722 -0.0579 33997TIP3 H158565 6.086 10.632 0.838 -0.3002 1.7954 -0.6206 33997TIP3 H258566 6.170 10.633 0.712 -0.8536 -2.8508 -1.1841 33998TIP3 OH258567 6.810 10.475 11.522 -0.2815 0.0192 -0.1241 33998TIP3 H158568 6.812 10.536 11.448 0.2523 1.3942 0.9745 33998TIP3 H258569 6.833 10.529 11.598 -1.1478 -1.2730 1.1053 33999TIP3 OH258570 3.692 3.867 9.765 -0.8834 0.0531 0.1574 33999TIP3 H158571 3.600 3.879 9.745 -0.4537 1.4843 -1.1456 33999TIP3 H258572 3.716 3.944 9.817 -0.0271 0.6060 -1.0294 34000TIP3 OH258573 11.481 8.280 4.212 0.1436 0.4356 -0.0092 34000TIP3 H158574 11.543 8.229 4.264 -1.6039 -0.8369 0.9684 34000TIP3 H258575 11.413 8.306 4.275 -0.8908 0.7742 -1.2201 34001TIP3 OH258576 3.055 5.419 12.363 -0.2383 -0.2299 -0.9080 34001TIP3 H158577 3.083 5.361 12.433 -0.9146 -0.3778 -0.7461 34001TIP3 H258578 3.039 5.361 12.288 -1.6088 -0.3752 -0.5390 34002TIP3 OH258579 10.183 2.931 2.625 0.4405 0.1173 -0.6277 34002TIP3 H158580 10.151 2.876 2.696 1.6576 -0.1941 -0.3004 34002TIP3 H258581 10.193 2.871 2.550 -0.6652 0.4094 -1.0326 34003TIP3 OH258582 5.530 8.483 9.536 0.5979 0.4023 0.2931 34003TIP3 H158583 5.532 8.538 9.614 -1.2219 0.1825 0.5409 34003TIP3 H258584 5.587 8.408 9.558 -0.4979 -0.0472 1.7392 34004TIP3 OH258585 7.692 3.267 3.058 0.2137 -0.5723 -0.0982 34004TIP3 H158586 7.728 3.233 3.140 -2.1927 0.8151 1.6692 34004TIP3 H258587 7.702 3.362 3.064 0.5730 -0.4741 -1.7389 34005TIP3 OH258588 8.227 3.312 3.356 0.2677 0.0050 -0.0936 34005TIP3 H158589 8.247 3.353 3.440 -1.1444 2.9215 -1.0557 34005TIP3 H258590 8.312 3.305 3.312 0.7617 0.2395 0.8050 34006TIP3 OH258591 5.643 2.478 0.809 -0.2301 0.7331 -0.3213 34006TIP3 H158592 5.566 2.458 0.861 0.7222 0.9667 1.2505 34006TIP3 H258593 5.641 2.416 0.737 -0.8751 -0.5227 0.7438 34007TIP3 OH258594 8.581 4.062 3.545 -0.2619 0.1970 -0.6867 34007TIP3 H158595 8.533 4.136 3.505 -0.2485 0.4288 -0.2792 34007TIP3 H258596 8.574 3.992 3.480 0.0326 0.6667 -1.2423 34008TIP3 OH258597 6.946 1.020 12.012 0.2619 0.0465 -0.0597 34008TIP3 H158598 7.035 0.993 12.034 0.3845 0.1278 -0.4441 34008TIP3 H258599 6.945 1.115 12.025 0.2601 0.0581 -0.1382 34009TIP3 OH258600 7.754 2.324 13.130 0.1722 -0.2841 -0.5488 34009TIP3 H158601 7.789 2.269 13.060 1.4783 0.0099 -0.1427 34009TIP3 H258602 7.701 2.389 13.083 0.7646 -0.2855 -1.2495 34010TIP3 OH258603 8.366 6.677 13.125 0.0376 -0.1863 0.3879 34010TIP3 H158604 8.413 6.680 13.208 -0.3886 2.2881 0.6242 34010TIP3 H258605 8.295 6.740 13.136 2.2619 3.4015 -3.1198 34011TIP3 OH258606 9.526 6.810 3.397 -0.7531 -0.1378 -0.0870 34011TIP3 H158607 9.588 6.792 3.468 0.7522 0.6123 -1.1501 34011TIP3 H258608 9.536 6.735 3.338 -0.6508 0.1106 -0.3883 34012TIP3 OH258609 7.915 0.783 3.357 0.2905 -0.3934 0.1494 34012TIP3 H158610 7.838 0.821 3.399 1.8686 2.0441 1.0640 34012TIP3 H258611 7.899 0.688 3.359 -1.3853 -0.1708 2.9477 34013TIP3 OH258612 2.851 10.866 0.251 -0.4978 0.0652 -0.0119 34013TIP3 H158613 2.785 10.863 0.320 0.5420 -0.0539 1.0046 34013TIP3 H258614 2.813 10.815 0.180 -1.2395 -0.5536 0.8041 34014TIP3 OH258615 7.069 1.624 11.520 0.4200 -0.2382 0.1856 34014TIP3 H158616 7.102 1.624 11.610 0.4642 -0.5698 0.1720 34014TIP3 H258617 7.085 1.535 11.489 0.8474 0.0086 -0.3156 34015TIP3 OH258618 4.866 1.965 4.457 0.6898 -0.3098 -0.0200 34015TIP3 H158619 4.927 2.017 4.404 -1.1052 0.1126 -1.7546 34015TIP3 H258620 4.825 2.030 4.515 -1.2253 0.2277 -1.8785 34016TIP3 OH258621 7.547 8.034 3.461 0.5659 0.9669 0.0742 34016TIP3 H158622 7.628 7.999 3.498 0.9860 0.5445 -1.1930 34016TIP3 H258623 7.561 8.032 3.367 -0.0270 3.0899 -0.1067 34017TIP3 OH258624 2.320 2.267 3.385 0.3895 0.3507 0.7019 34017TIP3 H158625 2.254 2.221 3.332 0.6834 1.8084 -1.0171 34017TIP3 H258626 2.316 2.358 3.355 3.0112 0.5428 0.7054 34018TIP3 OH258627 8.683 9.990 13.045 -0.1482 -0.6652 -0.0815 34018TIP3 H158628 8.625 9.958 12.976 -0.8827 -0.4337 0.4242 34018TIP3 H258629 8.698 10.082 13.022 -3.4970 0.5983 2.0540 34019TIP3 OH258630 7.748 0.498 3.557 -0.4117 -0.8027 0.3174 34019TIP3 H158631 7.700 0.574 3.590 -1.2157 -1.1958 0.0855 34019TIP3 H258632 7.838 0.511 3.589 -0.3267 0.6582 -0.4075 34020TIP3 OH258633 1.104 3.131 3.099 0.5045 -0.1447 -0.1096 34020TIP3 H158634 1.189 3.125 3.142 -0.1149 -1.7088 0.9704 34020TIP3 H258635 1.100 3.055 3.041 0.0226 0.1825 -0.5139 34021TIP3 OH258636 4.758 2.367 2.524 -0.0154 0.5501 0.0946 34021TIP3 H158637 4.703 2.338 2.451 0.4913 -1.9425 0.6092 34021TIP3 H258638 4.743 2.461 2.529 -0.1379 0.8146 -3.1375 34022TIP3 OH258639 8.315 11.608 5.360 0.4333 -0.4965 0.8236 34022TIP3 H158640 8.312 11.524 5.312 -1.1634 0.0758 -0.1817 34022TIP3 H258641 8.229 11.615 5.401 0.6921 0.4741 1.2321 34023TIP3 OH258642 4.141 11.251 2.413 -0.5488 -0.2562 -0.2906 34023TIP3 H158643 4.211 11.279 2.472 -2.2311 0.3299 1.5380 34023TIP3 H258644 4.129 11.325 2.354 1.2831 -0.9219 -1.5704 34024TIP3 OH258645 6.609 10.638 2.120 0.2192 0.6572 0.1667 34024TIP3 H158646 6.583 10.577 2.189 1.9643 -0.1717 0.1584 34024TIP3 H258647 6.603 10.724 2.161 0.1242 0.2701 0.9868 34025TIP3 OH258648 8.492 5.720 0.344 -0.1813 -0.0025 0.0570 34025TIP3 H158649 8.571 5.672 0.368 -0.4420 -0.2928 0.3449 34025TIP3 H258650 8.420 5.661 0.369 -0.4797 0.1206 -0.4926 34026TIP3 OH258651 1.880 5.534 11.188 -0.2732 -0.2412 -0.4637 34026TIP3 H158652 1.876 5.554 11.281 -0.4442 -1.8238 -0.0909 34026TIP3 H258653 1.874 5.619 11.144 2.4572 0.8503 0.9876 34027TIP3 OH258654 0.876 0.501 3.491 0.4759 -0.8370 0.1250 34027TIP3 H158655 0.952 0.554 3.514 -0.7850 0.5542 1.3851 34027TIP3 H258656 0.898 0.413 3.520 1.8964 -0.6349 -0.2720 34028TIP3 OH258657 0.362 7.881 2.167 -0.4092 -0.6924 -0.6004 34028TIP3 H158658 0.446 7.897 2.211 0.0963 -0.5924 -1.5647 34028TIP3 H258659 0.386 7.835 2.087 -1.2112 -0.0683 -1.2127 34029TIP3 OH258660 3.920 1.833 2.488 0.0076 0.4409 0.0874 34029TIP3 H158661 3.929 1.783 2.407 0.0328 0.7517 -0.1036 34029TIP3 H258662 3.964 1.780 2.554 0.0564 0.2227 -0.1177 34030TIP3 OH258663 2.814 2.031 3.755 -0.7654 -0.3514 0.2068 34030TIP3 H158664 2.874 1.965 3.791 -0.4168 -0.1756 -0.0453 34030TIP3 H258665 2.749 2.044 3.824 0.1118 0.2660 0.9333 34031TIP3 OH258666 4.291 9.179 4.324 -0.1855 0.1239 -0.5734 34031TIP3 H158667 4.252 9.224 4.398 0.2321 -2.6843 1.5236 34031TIP3 H258668 4.343 9.246 4.279 1.7926 1.4509 3.2716 34032TIP3 OH258669 4.801 4.820 1.151 -0.4247 0.3537 -0.6148 34032TIP3 H158670 4.722 4.869 1.127 -0.2580 0.4282 -1.0208 34032TIP3 H258671 4.807 4.829 1.246 -2.3945 -1.8665 -0.1664 34033TIP3 OH258672 8.155 10.993 10.033 -0.1869 -0.1838 -0.5642 34033TIP3 H158673 8.065 10.969 10.011 -0.6795 -0.3752 1.4783 34033TIP3 H258674 8.149 11.084 10.061 0.3531 -0.0524 -0.8620 34034TIP3 OH258675 6.714 1.630 5.150 0.2561 0.3962 0.2062 34034TIP3 H158676 6.731 1.551 5.098 -0.5766 0.9938 -1.0247 34034TIP3 H258677 6.619 1.642 5.145 0.4655 2.0531 -0.5402 34035TIP3 OH258678 10.517 3.689 1.541 0.3172 -0.4932 0.8494 34035TIP3 H158679 10.456 3.738 1.597 -0.9575 -1.4930 0.4040 34035TIP3 H258680 10.543 3.614 1.594 -2.7763 -2.7936 -0.5328 34036TIP3 OH258681 5.379 1.775 0.013 0.0491 -0.3275 -0.2776 34036TIP3 H158682 5.462 1.774 0.060 0.1935 0.1244 -0.5142 34036TIP3 H258683 5.351 1.683 0.011 1.1777 -0.6854 -1.2969 34037TIP3 OH258684 6.557 2.258 2.249 -0.5271 0.1406 -0.1678 34037TIP3 H158685 6.488 2.233 2.310 -2.1352 2.0202 -1.1177 34037TIP3 H258686 6.513 2.310 2.182 1.1507 -1.7757 -2.9715 34038TIP3 OH258687 6.938 8.487 10.974 -0.0001 0.1020 -0.1663 34038TIP3 H158688 6.939 8.559 11.037 1.5993 -0.1701 0.1535 34038TIP3 H258689 6.857 8.439 10.994 -0.4294 1.0645 0.4602 34039TIP3 OH258690 2.027 8.475 9.231 -0.3649 0.1193 -0.6617 34039TIP3 H158691 2.113 8.432 9.237 1.1940 2.8915 -1.3710 34039TIP3 H258692 1.967 8.414 9.273 1.8940 -2.0799 -0.3821 34040TIP3 OH258693 1.025 11.135 3.668 0.4063 0.1502 -0.0114 34040TIP3 H158694 0.958 11.200 3.648 0.7845 0.5095 -0.1235 34040TIP3 H258695 0.983 11.076 3.731 -0.1710 0.0970 -0.4340 34041TIP3 OH258696 10.689 2.335 3.161 -0.3304 -0.1764 0.0535 34041TIP3 H158697 10.752 2.355 3.092 0.4676 -0.3474 0.7139 34041TIP3 H258698 10.627 2.408 3.159 1.0303 1.0679 0.6954 34042TIP3 OH258699 11.324 6.217 1.810 -0.3503 0.3681 0.2239 34042TIP3 H158700 11.275 6.234 1.729 -0.8538 -2.6319 -0.2032 34042TIP3 H258701 11.296 6.130 1.837 1.4552 0.4052 2.4706 34043TIP3 OH258702 9.293 7.133 12.061 0.4150 -0.0061 0.2587 34043TIP3 H158703 9.368 7.114 12.117 -0.4134 -4.5515 0.2259 34043TIP3 H258704 9.330 7.146 11.974 1.3270 1.0694 0.7934 34044TIP3 OH258705 7.270 10.704 4.309 -0.1327 0.0534 -0.2788 34044TIP3 H158706 7.237 10.784 4.268 1.4084 0.5615 -0.5935 34044TIP3 H258707 7.364 10.719 4.318 -0.0658 -1.0693 1.1704 34045TIP3 OH258708 7.275 2.151 2.728 0.0704 0.0723 -0.6948 34045TIP3 H158709 7.235 2.226 2.684 2.4352 1.1489 -1.1540 34045TIP3 H258710 7.369 2.168 2.723 0.5827 -1.8746 1.1087 34046TIP3 OH258711 1.495 1.983 0.477 -0.1307 0.1212 0.4144 34046TIP3 H158712 1.562 2.027 0.424 -0.2373 0.0923 0.2534 34046TIP3 H258713 1.414 1.995 0.427 -0.2742 0.2975 0.6884 34047TIP3 OH258714 4.348 1.150 12.457 -0.5547 0.1293 -0.1172 34047TIP3 H158715 4.279 1.188 12.403 -1.0166 0.2617 0.5403 34047TIP3 H258716 4.311 1.067 12.488 -0.0106 -0.2929 -0.5901 34048TIP3 OH258717 6.466 1.900 3.907 0.3266 -0.5141 0.1084 34048TIP3 H158718 6.487 1.932 3.995 0.5949 -1.1419 0.2806 34048TIP3 H258719 6.524 1.825 3.894 -1.0607 -1.6616 0.1900 34049TIP3 OH258720 1.357 10.848 2.305 0.0789 -0.0241 -0.7550 34049TIP3 H158721 1.297 10.794 2.357 -0.7728 1.8514 0.3231 34049TIP3 H258722 1.443 10.810 2.321 -0.5557 -1.4536 -0.5808 34050TIP3 OH258723 1.685 10.686 13.523 0.1071 -0.1641 -0.2532 34050TIP3 H158724 1.719 10.608 13.479 0.0771 -0.9609 1.0682 34050TIP3 H258725 1.750 10.754 13.505 1.1188 -1.0025 0.1216 34051TIP3 OH258726 7.831 11.499 9.440 -0.6261 -0.2641 0.1381 34051TIP3 H158727 7.809 11.455 9.522 2.0195 -1.4050 0.3388 34051TIP3 H258728 7.802 11.438 9.372 -2.3596 0.4532 0.1914 34052TIP3 OH258729 4.673 0.835 4.128 0.2246 0.1320 -0.2909 34052TIP3 H158730 4.708 0.748 4.146 1.1474 0.5900 0.2096 34052TIP3 H258731 4.615 0.822 4.053 0.8988 -0.7902 -0.6818 34053TIP3 OH258732 7.659 6.094 2.784 -0.1740 -0.2527 -0.1968 34053TIP3 H158733 7.704 6.012 2.762 1.8030 0.4850 0.8505 34053TIP3 H258734 7.645 6.089 2.879 -2.1537 -0.3307 -0.4463 34054TIP3 OH258735 5.268 0.262 2.510 0.0697 -0.3563 -0.6432 34054TIP3 H158736 5.296 0.288 2.597 1.2673 -0.8007 -0.8774 34054TIP3 H258737 5.227 0.340 2.473 -0.0743 -0.0474 0.1549 34055TIP3 OH258738 7.007 7.443 4.722 -0.4789 0.2748 0.1125 34055TIP3 H158739 6.943 7.437 4.793 -1.2523 1.1437 -0.4883 34055TIP3 H258740 6.981 7.375 4.660 0.2262 -0.5169 0.6580 34056TIP3 OH258741 7.709 1.780 0.293 0.4364 -0.1882 -0.4843 34056TIP3 H158742 7.754 1.815 0.369 1.4209 -3.1595 0.4160 34056TIP3 H258743 7.698 1.855 0.235 -1.4719 2.5216 2.9931 34057TIP3 OH258744 1.122 7.216 0.571 -0.2483 0.5382 -0.0349 34057TIP3 H158745 1.137 7.127 0.537 1.3235 0.0035 1.9184 34057TIP3 H258746 1.030 7.233 0.550 -0.3718 -1.2041 -1.1845 34058TIP3 OH258747 11.037 7.098 9.078 -0.0571 0.0887 -0.0833 34058TIP3 H158748 11.106 7.159 9.052 0.8445 -0.7233 0.3125 34058TIP3 H258749 11.049 7.086 9.172 1.1293 -2.2223 -0.4361 34059TIP3 OH258750 7.991 2.421 0.152 -1.0017 -0.1191 0.0304 34059TIP3 H158751 7.914 2.468 0.119 -1.2702 0.3226 1.2199 34059TIP3 H258752 8.055 2.490 0.170 -0.7725 -0.3704 0.1831 34060TIP3 OH258753 6.983 11.453 3.107 -0.5181 0.0442 -0.5161 34060TIP3 H158754 6.942 11.432 3.023 -1.0766 0.6369 -0.4011 34060TIP3 H258755 6.996 11.548 3.105 -2.7686 0.4616 1.0153 34061TIP3 OH258756 0.961 8.212 0.639 -0.5507 0.3605 0.0176 34061TIP3 H158757 0.957 8.251 0.726 2.5619 -0.7289 0.7646 34061TIP3 H258758 0.956 8.287 0.579 -1.9288 1.1827 1.0934 34062TIP3 OH258759 3.095 3.831 0.002 0.3540 0.1589 -0.2079 34062TIP3 H158760 3.074 3.881 0.081 0.3812 -0.9744 0.5589 34062TIP3 H258761 3.186 3.803 0.015 0.0864 -0.7689 -0.1980 34063TIP3 OH258762 8.950 4.838 1.026 -0.0688 -0.3045 -0.3213 34063TIP3 H158763 8.918 4.894 0.955 -0.5440 -2.2483 -1.7374 34063TIP3 H258764 8.874 4.827 1.084 -0.0454 0.2821 -0.1713 34064TIP3 OH258765 8.083 10.745 3.956 0.4462 0.5644 -0.0365 34064TIP3 H158766 8.139 10.768 3.882 0.7136 -2.5234 -0.8999 34064TIP3 H258767 8.132 10.678 4.003 -1.0301 0.3343 1.2353 34065TIP3 OH258768 5.930 9.304 12.979 -1.3157 -0.6441 0.4516 34065TIP3 H158769 5.843 9.280 12.947 -1.2671 -0.3386 0.0827 34065TIP3 H258770 5.989 9.243 12.936 -1.2875 -0.4721 0.2473 34066TIP3 OH258771 3.651 6.376 12.421 -0.4523 -0.1937 0.3046 34066TIP3 H158772 3.722 6.393 12.359 -0.8984 1.3428 0.1681 34066TIP3 H258773 3.599 6.308 12.378 0.6538 -0.9844 0.1855 34067TIP3 OH258774 10.837 3.300 2.898 0.0540 0.9210 -0.1693 34067TIP3 H158775 10.835 3.348 2.981 -0.0742 -1.0735 1.0352 34067TIP3 H258776 10.926 3.265 2.892 -0.4160 -0.3454 -0.0136 34068TIP3 OH258777 11.217 2.544 2.866 -0.1033 -0.0294 -0.3084 34068TIP3 H158778 11.145 2.491 2.899 -1.1286 0.4871 -1.5850 34068TIP3 H258779 11.254 2.586 2.943 0.3399 -2.0896 0.6463 34069TIP3 OH258780 9.016 1.082 2.862 -0.1136 0.0823 0.4229 34069TIP3 H158781 8.978 1.030 2.792 0.3644 -1.0497 0.9880 34069TIP3 H258782 9.060 1.155 2.817 -2.2037 0.9856 -0.2802 34070TIP3 OH258783 3.904 10.059 1.897 0.3626 0.0543 0.4262 34070TIP3 H158784 3.817 10.099 1.903 0.5081 0.2382 1.4168 34070TIP3 H258785 3.963 10.132 1.878 0.2521 -0.1425 -0.7691 34071TIP3 OH258786 0.119 6.582 11.434 0.3124 0.0566 0.2644 34071TIP3 H158787 0.066 6.599 11.357 -0.7838 1.8390 1.3482 34071TIP3 H258788 0.071 6.516 11.482 -0.5759 1.0835 0.8428 34072TIP3 OH258789 11.406 5.354 3.134 -0.3665 -0.0297 0.1141 34072TIP3 H158790 11.476 5.415 3.156 -1.0969 0.9830 -0.2863 34072TIP3 H258791 11.433 5.314 3.051 0.0753 -0.2024 0.3377 34073TIP3 OH258792 11.381 7.427 1.831 -0.0831 -0.3689 -0.5200 34073TIP3 H158793 11.317 7.425 1.903 1.6355 -3.2907 1.1142 34073TIP3 H258794 11.341 7.375 1.762 0.4719 -2.3988 0.5904 34074TIP3 OH258795 4.995 0.724 13.438 0.1558 0.7970 -0.4508 34074TIP3 H158796 5.085 0.730 13.405 -0.2443 -0.1828 -1.7872 34074TIP3 H258797 4.944 0.696 13.362 -0.6523 -2.6330 1.1839 34075TIP3 OH258798 3.193 3.127 0.602 0.0383 0.4727 -1.1941 34075TIP3 H158799 3.239 3.089 0.677 -1.4469 -0.2075 -0.5779 34075TIP3 H258800 3.251 3.110 0.527 0.7887 -0.3363 -0.4562 34076TIP3 OH258801 6.821 10.999 1.490 -0.4465 -0.0305 0.1438 34076TIP3 H158802 6.900 11.054 1.497 0.7119 -1.4944 -0.8435 34076TIP3 H258803 6.820 10.948 1.571 0.6033 -1.2082 -0.5488 34077TIP3 OH258804 7.980 8.426 3.261 0.1320 -0.3142 0.4330 34077TIP3 H158805 7.958 8.407 3.170 -2.0140 0.3666 0.7532 34077TIP3 H258806 8.049 8.362 3.283 1.1972 -0.0291 -1.8238 34078TIP3 OH258807 6.624 11.467 13.106 -0.2028 0.0459 0.3282 34078TIP3 H158808 6.594 11.376 13.108 -1.6213 0.4611 -0.4276 34078TIP3 H258809 6.675 11.473 13.025 -0.4229 0.0110 0.1862 34079TIP3 OH258810 4.310 8.455 1.929 -0.0131 0.2385 0.2492 34079TIP3 H158811 4.241 8.521 1.925 0.4076 0.6870 0.1758 34079TIP3 H258812 4.289 8.394 1.858 -0.0137 0.7020 -0.1612 34080TIP3 OH258813 5.312 9.107 2.651 -0.6833 0.0044 -0.0044 34080TIP3 H158814 5.332 9.085 2.560 0.5796 -0.2342 0.3179 34080TIP3 H258815 5.269 9.029 2.686 -0.0047 -0.3974 -0.0438 34081TIP3 OH258816 5.035 2.229 4.052 -0.4157 -0.3287 0.1178 34081TIP3 H158817 5.096 2.294 4.086 2.5559 -1.6411 -2.3025 34081TIP3 H258818 4.980 2.277 3.990 -1.3364 0.6617 1.6207 34082TIP3 OH258819 9.297 11.458 12.974 0.6594 -0.1809 0.2593 34082TIP3 H158820 9.318 11.449 12.881 -0.6362 2.3282 -0.3674 34082TIP3 H258821 9.328 11.546 12.997 0.1030 -0.3954 1.9592 34083TIP3 OH258822 7.656 9.957 0.986 -0.2281 -0.5418 -0.2909 34083TIP3 H158823 7.723 9.961 0.918 -1.1628 -0.8316 -1.2529 34083TIP3 H258824 7.574 9.967 0.939 -0.8941 -0.6687 0.8167 34084TIP3 OH258825 0.142 0.197 4.537 0.1213 -0.4341 0.1118 34084TIP3 H158826 0.058 0.231 4.568 -0.0005 0.5130 -1.1926 34084TIP3 H258827 0.189 0.176 4.617 -0.9459 0.0361 0.8986 34085TIP3 OH258828 9.540 6.036 0.430 0.3220 0.1148 -0.1497 34085TIP3 H158829 9.482 6.108 0.456 3.3246 2.0237 2.0142 34085TIP3 H258830 9.566 6.058 0.341 -0.4367 0.5767 -0.2643 34086TIP3 OH258831 6.697 1.468 11.826 0.1249 -0.2551 -0.1181 34086TIP3 H158832 6.685 1.555 11.788 0.1818 1.2067 2.8956 34086TIP3 H258833 6.618 1.420 11.800 0.5876 0.2338 -2.7534 34087TIP3 OH258834 2.525 9.539 2.965 0.2748 -0.1603 -0.1851 34087TIP3 H158835 2.522 9.510 2.873 0.5057 -1.1981 0.1302 34087TIP3 H258836 2.501 9.632 2.960 0.5553 -0.1239 -1.3262 34088TIP3 OH258837 7.583 9.698 9.012 -0.0504 -0.2523 -0.3833 34088TIP3 H158838 7.596 9.621 9.068 0.1506 0.6282 0.8129 34088TIP3 H258839 7.542 9.663 8.933 0.0297 -1.5856 0.1352 34089TIP3 OH258840 11.327 11.078 4.144 -0.1541 -0.1262 -0.1244 34089TIP3 H158841 11.353 11.044 4.229 -2.2132 0.9421 1.0182 34089TIP3 H258842 11.235 11.054 4.135 -0.8096 2.2522 -0.6729 34090TIP3 OH258843 3.994 10.726 11.663 0.4137 0.4328 -0.7825 34090TIP3 H158844 3.994 10.768 11.577 -2.5230 1.0928 -0.5667 34090TIP3 H258845 3.912 10.677 11.667 1.1104 -0.7338 1.1516 34091TIP3 OH258846 6.604 3.138 13.474 0.4013 -0.0138 0.5846 34091TIP3 H158847 6.619 3.217 13.526 -3.6806 1.7729 -0.5296 34091TIP3 H258848 6.547 3.084 13.530 1.0797 -1.0276 0.3256 34092TIP3 OH258849 10.918 3.139 3.418 -0.1633 0.5136 -0.4963 34092TIP3 H158850 10.903 3.060 3.470 -0.2673 0.5361 -0.4929 34092TIP3 H258851 10.878 3.120 3.333 -1.1876 0.9957 -0.1348 34093TIP3 OH258852 10.779 0.645 1.233 0.9159 0.0854 -0.8266 34093TIP3 H158853 10.815 0.565 1.270 0.6553 0.1860 -0.3479 34093TIP3 H258854 10.777 0.629 1.138 -1.4792 -1.5031 -0.6131 34094TIP3 OH258855 1.486 2.979 1.412 0.1679 0.2174 0.0571 34094TIP3 H158856 1.449 3.038 1.347 0.5925 0.6605 0.2082 34094TIP3 H258857 1.416 2.918 1.432 -0.2228 0.5691 -0.2295 34095TIP3 OH258858 9.095 7.383 11.966 -0.4469 -0.5583 -0.6829 34095TIP3 H158859 9.125 7.390 12.057 -0.5137 -1.3108 -0.5966 34095TIP3 H258860 9.096 7.289 11.948 -2.2013 -0.5680 -0.8694 34096TIP3 OH258861 7.183 5.847 13.455 0.0850 -0.2648 -0.2222 34096TIP3 H158862 7.128 5.884 13.385 1.8946 2.3014 -0.4521 34096TIP3 H258863 7.179 5.913 13.524 3.3539 0.4344 -0.5647 34097TIP3 OH258864 6.934 5.032 0.046 0.2976 -0.9701 0.1155 34097TIP3 H158865 6.898 4.966 -0.013 -0.5628 -0.0904 -0.3626 34097TIP3 H258866 6.859 5.062 0.098 0.0452 1.5395 -1.5143 34098TIP3 OH258867 9.208 0.858 2.495 -0.1721 0.1377 0.9848 34098TIP3 H158868 9.231 0.766 2.503 -0.8611 -0.4267 -2.2091 34098TIP3 H258869 9.289 0.901 2.468 -0.4263 -0.0347 -0.1018 34099TIP3 OH258870 5.840 10.000 4.166 -0.0251 -0.2892 0.4929 34099TIP3 H158871 5.815 10.068 4.229 0.5814 1.9831 -1.5793 34099TIP3 H258872 5.928 10.025 4.137 -1.3763 0.5884 -3.4552 34100TIP3 OH258873 8.674 4.838 9.783 0.1910 -0.2362 0.0383 34100TIP3 H158874 8.700 4.929 9.767 -0.0495 -0.3841 -1.3265 34100TIP3 H258875 8.582 4.844 9.811 -0.5345 -0.1642 -2.1982 34101TIP3 OH258876 1.799 6.968 2.629 0.2691 -0.3066 0.5528 34101TIP3 H158877 1.752 6.890 2.600 0.5303 -0.1580 -0.3043 34101TIP3 H258878 1.830 6.946 2.717 -1.0599 -0.5449 0.9868 34102TIP3 OH258879 0.817 1.089 12.036 -0.7708 0.1781 0.2522 34102TIP3 H158880 0.821 1.086 11.941 0.3196 -0.0265 0.2965 34102TIP3 H258881 0.785 1.002 12.061 0.4528 -0.3322 0.1263 34103TIP3 OH258882 0.607 10.740 0.554 0.3670 -0.4932 -0.1036 34103TIP3 H158883 0.528 10.685 0.554 -0.6586 0.8515 -1.8876 34103TIP3 H258884 0.574 10.829 0.539 2.2820 -0.0288 -2.0284 34104TIP3 OH258885 11.189 3.465 0.272 0.6534 0.8352 -0.0098 34104TIP3 H158886 11.177 3.391 0.212 0.8845 -0.3342 1.3485 34104TIP3 H258887 11.160 3.541 0.221 0.0541 -0.2188 -1.3190 34105TIP3 OH258888 8.154 9.465 0.156 0.5501 -0.7501 0.2816 34105TIP3 H158889 8.201 9.382 0.159 -0.5232 -1.3851 0.1709 34105TIP3 H258890 8.063 9.442 0.174 0.2585 0.4352 0.4592 34106TIP3 OH258891 2.792 1.687 10.643 -0.0702 0.4514 0.2451 34106TIP3 H158892 2.837 1.753 10.590 -0.9087 0.1983 -0.8188 34106TIP3 H258893 2.736 1.738 10.701 1.5299 0.7694 1.5768 34107TIP3 OH258894 0.678 10.031 0.690 -0.0241 -0.4381 -0.0988 34107TIP3 H158895 0.679 9.987 0.775 1.1678 0.6050 0.4561 34107TIP3 H258896 0.592 10.073 0.686 -0.5105 -1.3721 0.1037 34108TIP3 OH258897 0.137 3.846 9.837 0.8989 -0.4450 0.5425 34108TIP3 H158898 0.191 3.778 9.798 1.4637 -0.8806 2.0148 34108TIP3 H258899 0.141 3.829 9.931 -0.2816 0.6473 0.8252 34109TIP3 OH258900 4.222 0.554 4.348 -0.0845 -0.1091 0.0008 34109TIP3 H158901 4.286 0.507 4.402 0.1117 -1.2889 -1.1822 34109TIP3 H258902 4.138 0.534 4.388 0.0938 -0.6246 0.1385 34110TIP3 OH258903 6.933 7.545 1.755 0.0473 0.0352 -0.0582 34110TIP3 H158904 6.992 7.599 1.701 -0.0564 1.2931 1.0353 34110TIP3 H258905 6.992 7.496 1.812 0.1390 -1.0073 -1.0087 34111TIP3 OH258906 3.288 2.308 9.637 0.0944 -0.1842 0.2463 34111TIP3 H158907 3.351 2.296 9.709 2.0755 1.3493 -1.0968 34111TIP3 H258908 3.232 2.379 9.667 2.0475 1.7156 -0.2982 34112TIP3 OH258909 6.228 4.251 2.392 -0.4310 -0.4631 -0.5067 34112TIP3 H158910 6.204 4.160 2.410 -1.8494 0.1551 0.9905 34112TIP3 H258911 6.279 4.278 2.468 -1.1866 0.3791 -0.2809 34113TIP3 OH258912 9.351 9.431 2.535 0.4321 0.2547 -0.3239 34113TIP3 H158913 9.316 9.478 2.611 0.6426 1.2526 -0.8217 34113TIP3 H258914 9.446 9.430 2.549 0.3344 -1.2342 0.3476 34114TIP3 OH258915 7.350 4.275 4.514 0.9060 -0.1380 0.4910 34114TIP3 H158916 7.428 4.224 4.534 1.0551 -0.3563 -0.5984 34114TIP3 H258917 7.291 4.258 4.588 1.7380 -0.2598 1.1385 34115TIP3 OH258918 6.548 9.997 0.121 0.1230 0.4475 0.5845 34115TIP3 H158919 6.493 10.013 0.198 -1.5939 -0.8765 -0.2759 34115TIP3 H258920 6.578 9.907 0.133 -0.1493 0.2382 -0.2651 34116TIP3 OH258921 8.831 8.010 11.274 0.0719 0.4007 0.0369 34116TIP3 H158922 8.891 8.003 11.348 -0.8468 -0.8141 0.7191 34116TIP3 H258923 8.792 7.923 11.268 -1.6817 1.1783 -0.3120 34117TIP3 OH258924 9.566 10.216 10.447 0.5657 0.3057 0.0264 34117TIP3 H158925 9.590 10.260 10.528 0.0674 0.9384 -0.1576 34117TIP3 H258926 9.614 10.133 10.449 -1.4286 -0.9363 2.2295 34118TIP3 OH258927 9.182 9.637 12.699 1.1486 0.2700 0.0727 34118TIP3 H158928 9.182 9.542 12.709 1.0844 0.2090 -0.4653 34118TIP3 H258929 9.242 9.653 12.626 0.9619 0.6244 -0.0029 34119TIP3 OH258930 2.144 11.573 12.261 -0.0130 -0.4978 0.0929 34119TIP3 H158931 2.154 11.634 12.334 1.8353 0.2601 -0.7517 34119TIP3 H258932 2.051 11.580 12.237 0.1725 2.2093 -0.1464 34120TIP3 OH258933 11.295 8.219 5.426 -0.2278 0.0782 -0.2092 34120TIP3 H158934 11.346 8.214 5.345 0.1433 -0.1625 0.0355 34120TIP3 H258935 11.204 8.220 5.397 -0.0968 -0.0294 -0.6293 34121TIP3 OH258936 0.401 3.766 3.374 0.2640 -0.1414 -0.6141 34121TIP3 H158937 0.463 3.743 3.443 -0.6647 -0.2391 0.2154 34121TIP3 H258938 0.335 3.697 3.378 -0.6272 0.6988 -0.5463 34122TIP3 OH258939 4.326 10.655 10.945 -0.2687 0.2880 -0.1913 34122TIP3 H158940 4.363 10.593 10.882 -1.3612 -0.7612 0.1508 34122TIP3 H258941 4.381 10.644 11.023 -1.9875 -2.3336 0.8238 34123TIP3 OH258942 3.440 0.289 4.688 -0.0207 -0.2035 0.0105 34123TIP3 H158943 3.380 0.296 4.614 0.9323 -1.4139 -0.9426 34123TIP3 H258944 3.466 0.379 4.707 -0.3652 0.1503 -1.0858 34124TIP3 OH258945 2.826 11.473 1.071 -0.1739 -0.4349 0.6426 34124TIP3 H158946 2.739 11.463 1.111 -0.5196 -0.8427 -0.1869 34124TIP3 H258947 2.882 11.503 1.143 -1.0205 -0.0739 1.1664 34125TIP3 OH258948 6.239 1.028 9.899 -0.1681 -0.2445 0.4304 34125TIP3 H158949 6.189 0.952 9.870 0.6037 -0.1144 -1.4206 34125TIP3 H258950 6.266 1.008 9.988 -0.3017 -1.9681 0.1084 34126TIP3 OH258951 8.332 5.142 5.232 0.0288 0.3698 -0.3259 34126TIP3 H158952 8.288 5.070 5.277 1.4305 -0.4779 -0.2534 34126TIP3 H258953 8.339 5.211 5.298 -0.2655 0.1250 -0.0365 34127TIP3 OH258954 2.348 1.771 2.518 -0.5213 -0.2623 0.3275 34127TIP3 H158955 2.417 1.829 2.551 0.2377 -0.1044 -1.4054 34127TIP3 H258956 2.382 1.683 2.533 0.1970 -0.1833 -0.7091 34128TIP3 OH258957 6.727 11.038 8.762 0.0661 -0.4548 0.9668 34128TIP3 H158958 6.710 10.950 8.726 -1.4853 -0.0866 0.7382 34128TIP3 H258959 6.742 11.092 8.684 -2.3843 0.1521 0.8340 34129TIP3 OH258960 5.102 5.801 0.331 -0.2415 -0.0102 0.3581 34129TIP3 H158961 5.007 5.792 0.336 -0.1296 -0.7492 1.5676 34129TIP3 H258962 5.116 5.885 0.287 -1.4461 0.1250 0.1963 34130TIP3 OH258963 4.557 0.997 11.582 -0.0103 0.1864 -0.9536 34130TIP3 H158964 4.496 1.065 11.612 -0.5789 0.2135 -2.0986 34130TIP3 H258965 4.515 0.961 11.503 0.5697 -1.0936 -0.6939 34131TIP3 OH258966 8.915 8.999 1.263 -0.6409 -0.0863 -0.4283 34131TIP3 H158967 8.901 9.007 1.358 0.6910 -0.0511 -0.2265 34131TIP3 H258968 9.003 9.033 1.249 -0.8694 -0.0005 -1.7052 34132TIP3 OH258969 11.501 10.371 4.777 -0.3522 -0.0117 0.1951 34132TIP3 H158970 11.484 10.458 4.814 -0.1522 1.0050 -1.9841 34132TIP3 H258971 11.438 10.314 4.822 -1.4534 1.5136 0.6876 34133TIP3 OH258972 6.813 7.191 10.766 0.1758 0.1022 0.2026 34133TIP3 H158973 6.841 7.125 10.703 0.2685 0.3109 0.0246 34133TIP3 H258974 6.752 7.145 10.823 0.2629 -0.1447 0.0964 34134TIP3 OH258975 10.542 3.785 0.058 -0.2983 0.3500 -0.3360 34134TIP3 H158976 10.524 3.712 0.118 3.7746 1.2081 2.3380 34134TIP3 H258977 10.463 3.838 0.061 -2.4404 -2.5583 -0.4004 34135TIP3 OH258978 2.133 7.064 3.757 -0.2617 0.6210 -0.1553 34135TIP3 H158979 2.225 7.049 3.779 -0.8959 -0.5532 2.0158 34135TIP3 H258980 2.102 6.980 3.724 -0.6459 0.9352 -0.6101 34136TIP3 OH258981 0.486 6.610 3.630 -0.2897 0.1835 0.2713 34136TIP3 H158982 0.519 6.551 3.699 -2.4204 -0.6424 0.6754 34136TIP3 H258983 0.470 6.692 3.676 -0.1601 0.1318 0.4111 34137TIP3 OH258984 7.845 6.616 12.004 0.8283 0.1936 0.0306 34137TIP3 H158985 7.884 6.619 12.091 -0.6519 1.0501 0.7171 34137TIP3 H258986 7.846 6.707 11.974 -3.5356 1.0016 1.5542 34138TIP3 OH258987 9.719 4.896 9.671 -0.0054 0.0304 0.2736 34138TIP3 H158988 9.764 4.850 9.742 2.1607 -0.1211 -1.1004 34138TIP3 H258989 9.744 4.988 9.683 0.7043 -0.0491 -0.4713 34139TIP3 OH258990 2.952 6.561 3.049 0.2142 -0.4232 0.3375 34139TIP3 H158991 2.972 6.552 2.956 -1.0178 0.1295 0.0031 34139TIP3 H258992 2.978 6.651 3.070 1.4173 -0.8540 0.7903 34140TIP3 OH258993 7.293 11.365 4.756 0.2971 -0.0993 -0.3008 34140TIP3 H158994 7.234 11.292 4.779 0.2880 0.4297 1.5038 34140TIP3 H258995 7.289 11.423 4.832 2.3917 0.4400 -0.5487 34141TIP3 OH258996 10.970 9.635 2.998 -0.7165 -0.2150 -0.4038 34141TIP3 H158997 10.937 9.588 3.075 -1.1484 -0.5594 -0.7938 34141TIP3 H258998 10.946 9.579 2.924 -0.3381 0.1335 -0.7941 34142TIP3 OH258999 8.189 10.502 4.263 0.3398 -0.1489 0.0920 34142TIP3 H159000 8.231 10.534 4.183 -0.3698 0.7124 0.0436 34142TIP3 H259001 8.202 10.407 4.261 1.2069 -0.0311 -0.5289 34143TIP3 OH259002 6.467 1.385 2.123 0.7714 -0.1645 0.0687 34143TIP3 H159003 6.453 1.337 2.042 2.3379 0.4651 -0.6041 34143TIP3 H259004 6.384 1.430 2.139 0.1419 -1.0438 -0.6623 34144TIP3 OH259005 5.745 3.309 3.078 -0.1658 0.0760 0.0086 34144TIP3 H159006 5.785 3.396 3.075 -0.4435 0.2719 1.2779 34144TIP3 H259007 5.786 3.260 3.007 0.6779 0.9573 -0.1214 34145TIP3 OH259008 8.799 10.758 0.388 0.3831 -0.1910 -0.0446 34145TIP3 H159009 8.865 10.779 0.321 -0.1358 -2.2744 -1.3135 34145TIP3 H259010 8.723 10.811 0.364 0.6907 0.1902 -0.2033 34146TIP3 OH259011 5.902 1.663 4.129 0.4806 0.4371 0.3022 34146TIP3 H159012 5.890 1.740 4.074 -1.1345 0.5471 0.7605 34146TIP3 H259013 5.885 1.694 4.218 1.3986 -0.1104 0.6866 34147TIP3 OH259014 10.099 5.317 4.608 -0.1378 -0.1861 -1.1847 34147TIP3 H159015 10.133 5.249 4.667 -0.3194 0.5479 -0.1993 34147TIP3 H259016 10.011 5.286 4.585 -0.9429 0.5254 0.7066 34148TIP3 OH259017 4.400 1.551 1.970 0.3321 0.4584 -0.0078 34148TIP3 H159018 4.311 1.573 1.999 -0.2167 0.1526 -1.3770 34148TIP3 H259019 4.398 1.456 1.957 0.1792 0.7183 -2.1508 34149TIP3 OH259020 6.135 9.444 1.811 0.1484 0.3789 0.0818 34149TIP3 H159021 6.181 9.527 1.804 0.0024 0.3983 -0.6375 34149TIP3 H259022 6.104 9.425 1.723 -0.5331 -0.0317 0.3963 34150TIP3 OH259023 4.071 10.295 1.839 -0.6694 -0.0261 0.2557 34150TIP3 H159024 4.010 10.276 1.767 0.0305 -0.0043 -0.3558 34150TIP3 H259025 4.048 10.383 1.867 1.1370 1.3443 -2.1613 34151TIP3 OH259026 5.159 10.967 4.212 0.2512 -0.0641 -0.5325 34151TIP3 H159027 5.085 10.962 4.273 -0.1786 -0.4585 -1.0717 34151TIP3 H259028 5.185 11.059 4.213 1.0361 -0.2601 1.1452 34152TIP3 OH259029 1.963 0.309 1.680 0.1650 0.5634 -0.3249 34152TIP3 H159030 1.980 0.254 1.756 1.8599 -0.5531 -1.4340 34152TIP3 H259031 1.965 0.399 1.714 -0.7412 0.0430 1.1885 34153TIP3 OH259032 7.937 0.261 11.658 -0.5536 -0.4248 1.4313 34153TIP3 H159033 7.853 0.229 11.623 0.4280 -0.5982 -0.9621 34153TIP3 H259034 7.944 0.350 11.624 1.8575 -1.6403 -1.7045 34154TIP3 OH259035 5.907 10.703 0.901 0.0053 -0.4031 0.3245 34154TIP3 H159036 5.820 10.692 0.861 0.3304 1.1028 -0.8749 34154TIP3 H259037 5.894 10.771 0.967 0.0375 -1.0170 0.9728 34155TIP3 OH259038 10.783 4.569 11.246 0.2141 0.3085 -0.1394 34155TIP3 H159039 10.858 4.519 11.277 0.4440 0.9186 0.3060 34155TIP3 H259040 10.715 4.554 11.312 0.0225 -0.0348 -0.4094 34156TIP3 OH259041 2.780 3.156 0.271 -0.0895 -0.1063 0.4043 34156TIP3 H159042 2.703 3.100 0.278 0.8426 -1.5224 -0.2410 34156TIP3 H259043 2.846 3.113 0.325 0.6705 0.3369 -0.1561 34157TIP3 OH259044 9.387 4.889 11.211 -0.0994 0.2790 -0.0142 34157TIP3 H159045 9.441 4.819 11.175 -1.3971 -0.6309 -0.2391 34157TIP3 H259046 9.412 4.894 11.303 0.5323 0.0488 -0.1655 34158TIP3 OH259047 2.291 8.236 1.014 -0.1499 0.5019 -0.1133 34158TIP3 H159048 2.225 8.170 0.992 1.9372 -1.7396 -0.1193 34158TIP3 H259049 2.297 8.233 1.109 -0.5455 1.2347 -0.0602 34159TIP3 OH259050 8.496 0.139 10.972 -0.3152 0.2091 -0.5868 34159TIP3 H159051 8.588 0.146 10.998 -0.0411 0.3464 -1.5225 34159TIP3 H259052 8.496 0.073 10.903 -1.5236 -2.6272 1.9441 34160TIP3 OH259053 3.589 5.879 13.133 -0.3440 0.2165 0.5177 34160TIP3 H159054 3.633 5.799 13.161 0.7781 0.7472 0.3353 34160TIP3 H259055 3.576 5.929 13.214 0.6107 0.6347 0.4317 34161TIP3 OH259056 5.368 0.381 1.134 -0.2711 -0.7349 0.2786 34161TIP3 H159057 5.441 0.321 1.127 -0.3959 -0.7956 -0.7406 34161TIP3 H259058 5.387 0.434 1.211 0.3320 -1.4171 0.6089 34162TIP3 OH259059 3.745 6.431 9.681 0.2389 0.6416 -0.2571 34162TIP3 H159060 3.838 6.417 9.662 0.1847 -2.5354 1.1321 34162TIP3 H259061 3.713 6.344 9.707 -2.7651 1.9527 0.8324 34163TIP3 OH259062 3.305 8.147 11.793 0.1083 -0.5578 -0.6092 34163TIP3 H159063 3.286 8.055 11.773 -1.1540 -0.4980 0.2091 34163TIP3 H259064 3.343 8.181 11.713 1.5981 -2.0518 -0.5946 34164TIP3 OH259065 2.181 1.563 1.866 -0.2876 -0.1717 0.3523 34164TIP3 H159066 2.198 1.476 1.830 0.0388 0.4355 -1.0509 34164TIP3 H259067 2.264 1.610 1.855 -1.3438 1.3362 -2.0922 34165TIP3 OH259068 10.459 11.482 3.716 -0.0783 -0.2339 -0.4656 34165TIP3 H159069 10.413 11.492 3.799 0.5386 1.0490 -0.2447 34165TIP3 H259070 10.551 11.494 3.739 0.2049 -1.0124 -1.1656 34166TIP3 OH259071 11.225 2.998 4.714 0.0360 -0.7547 0.0243 34166TIP3 H159072 11.215 2.966 4.625 3.5409 -0.2267 -0.6904 34166TIP3 H259073 11.271 2.927 4.760 -1.6331 -0.9868 1.4546 34167TIP3 OH259074 5.255 3.735 2.887 -0.0066 0.5174 -0.1673 34167TIP3 H159075 5.196 3.749 2.961 -2.4240 -1.7453 -1.4930 34167TIP3 H259076 5.333 3.694 2.926 0.2182 2.3486 1.4552 34168TIP3 OH259077 11.427 1.622 1.041 0.3017 -0.0650 0.5384 34168TIP3 H159078 11.429 1.609 0.946 -0.4576 -2.0448 0.7465 34168TIP3 H259079 11.475 1.547 1.076 -0.5041 -0.0284 1.7703 34169TIP3 OH259080 11.130 1.725 2.033 -0.3669 -0.1817 -0.4116 34169TIP3 H159081 11.040 1.750 2.013 -0.6699 -1.1906 -0.3644 34169TIP3 H259082 11.150 1.770 2.114 0.4100 2.8895 -2.1517 34170TIP3 OH259083 5.302 8.847 13.254 -0.6840 0.9242 -0.2678 34170TIP3 H159084 5.240 8.788 13.212 0.7707 0.1213 -1.3434 34170TIP3 H259085 5.332 8.904 13.184 0.2322 0.9204 0.1121 34171TIP3 OH259086 10.621 6.394 1.467 0.0510 0.1507 -0.0217 34171TIP3 H159087 10.529 6.376 1.446 -0.4707 1.6201 0.8879 34171TIP3 H259088 10.666 6.311 1.450 -1.6869 -1.0560 0.9153 34172TIP3 OH259089 1.237 8.812 4.208 0.1808 0.1503 -0.3394 34172TIP3 H159090 1.208 8.733 4.253 0.1255 0.9262 1.0709 34172TIP3 H259091 1.302 8.850 4.268 1.4493 0.3118 -1.7671 34173TIP3 OH259092 11.433 10.327 1.860 0.1197 0.1691 0.4899 34173TIP3 H159093 11.506 10.388 1.853 -0.1912 0.7459 1.9262 34173TIP3 H259094 11.454 10.274 1.937 -0.0619 -0.9315 -0.2029 34174TIP3 OH259095 7.384 4.119 11.863 -0.6276 -0.1933 -0.5267 34174TIP3 H159096 7.406 4.195 11.916 0.0373 -0.7298 -0.0169 34174TIP3 H259097 7.468 4.084 11.835 -0.9041 -1.0513 -0.3061 34175TIP3 OH259098 3.628 0.937 0.287 -0.3644 -0.3436 -0.0315 34175TIP3 H159099 3.717 0.955 0.320 0.3500 -0.7713 -1.6626 34175TIP3 H259100 3.574 1.003 0.331 0.7836 0.0598 0.8505 34176TIP3 OH259101 10.169 1.725 3.102 0.0909 -0.2607 0.4084 34176TIP3 H159102 10.090 1.780 3.097 0.6124 0.7427 2.3033 34176TIP3 H259103 10.158 1.676 3.183 0.9487 -0.8712 0.1622 34177TIP3 OH259104 8.984 0.084 2.470 0.6467 -0.2291 -0.2341 34177TIP3 H159105 8.960 0.108 2.381 0.1346 -0.4499 -0.1654 34177TIP3 H259106 9.050 0.147 2.496 0.2058 0.3456 -0.4813 34178TIP3 OH259107 11.537 4.544 3.147 0.4886 -0.1574 -0.0415 34178TIP3 H159108 11.581 4.575 3.068 -0.9967 -0.3117 -0.9642 34178TIP3 H259109 11.479 4.616 3.172 -1.0596 -1.1241 -0.6963 34179TIP3 OH259110 8.083 8.098 10.034 -0.4597 0.6325 0.2842 34179TIP3 H159111 8.106 8.189 10.017 1.0242 0.2872 0.2966 34179TIP3 H259112 8.117 8.050 9.959 -3.4468 0.3142 -1.0230 34180TIP3 OH259113 10.029 11.449 10.297 0.1859 0.3273 0.4484 34180TIP3 H159114 10.044 11.515 10.365 -1.1864 1.5981 -0.4303 34180TIP3 H259115 10.113 11.443 10.251 0.3100 1.4974 0.5022 34181TIP3 OH259116 1.606 3.365 4.681 -0.1369 0.7667 0.3804 34181TIP3 H159117 1.515 3.377 4.709 -0.7070 1.4090 -1.6127 34181TIP3 H259118 1.645 3.452 4.684 0.5161 0.4591 1.4525 34182TIP3 OH259119 8.780 2.873 1.396 -0.0830 -0.7518 0.0740 34182TIP3 H159120 8.825 2.909 1.319 -2.1893 0.9573 -0.4710 34182TIP3 H259121 8.804 2.780 1.396 0.0462 -0.8131 -2.6289 34183TIP3 OH259122 6.648 6.474 1.773 0.4521 -0.0994 0.2367 34183TIP3 H159123 6.705 6.505 1.702 0.6436 -0.9406 0.0040 34183TIP3 H259124 6.706 6.423 1.829 0.2813 0.4983 0.9719 34184TIP3 OH259125 1.129 9.804 1.976 0.1863 0.3661 -0.6411 34184TIP3 H159126 1.129 9.788 1.882 1.8705 -0.9672 -0.4594 34184TIP3 H259127 1.118 9.899 1.985 2.0093 0.7762 -2.2613 34185TIP3 OH259128 5.222 4.661 12.876 0.3291 -0.5446 -0.0713 34185TIP3 H159129 5.234 4.567 12.889 0.2362 -0.5124 0.2555 34185TIP3 H259130 5.200 4.694 12.963 -0.8576 -0.4130 -0.4067 34186TIP3 OH259131 9.057 10.544 3.015 -0.3624 0.0627 0.4697 34186TIP3 H159132 9.138 10.513 3.055 -0.1849 0.4896 0.4512 34186TIP3 H259133 9.005 10.465 3.001 -0.3492 -0.1163 1.3738 34187TIP3 OH259134 7.820 7.017 0.496 0.6706 0.3319 -0.6140 34187TIP3 H159135 7.768 6.937 0.490 0.4451 0.3882 0.4264 34187TIP3 H259136 7.785 7.074 0.428 -1.4585 0.8223 0.7830 34188TIP3 OH259137 8.020 6.419 3.456 -0.3995 -0.1410 -0.1468 34188TIP3 H159138 8.021 6.400 3.550 -1.0820 -0.2630 -0.1569 34188TIP3 H259139 7.928 6.409 3.431 -0.4821 1.3146 -0.5369 34189TIP3 OH259140 9.604 7.811 11.694 -0.0647 0.0304 -0.1007 34189TIP3 H159141 9.681 7.763 11.723 -0.9162 -0.8491 0.7597 34189TIP3 H259142 9.557 7.832 11.774 -1.4034 -0.6097 -0.6981 34190TIP3 OH259143 9.114 0.290 0.784 -0.4859 -0.3935 -0.6208 34190TIP3 H159144 9.165 0.371 0.793 1.6659 -1.7268 -0.0887 34190TIP3 H259145 9.070 0.280 0.869 -0.6179 0.1293 -0.6264 34191TIP3 OH259146 2.603 0.963 9.531 0.1625 0.0359 -0.1407 34191TIP3 H159147 2.613 0.918 9.615 0.7607 1.0868 0.3728 34191TIP3 H259148 2.681 1.018 9.523 -0.9069 1.5894 -0.3437 34192TIP3 OH259149 9.073 9.403 1.357 0.2271 -0.0905 -0.3615 34192TIP3 H159150 9.060 9.476 1.416 -1.1076 -1.0184 0.5536 34192TIP3 H259151 9.023 9.426 1.278 -0.2856 -0.0473 -0.0313 34193TIP3 OH259152 1.271 2.866 11.863 0.0995 -0.1347 -0.0689 34193TIP3 H159153 1.336 2.830 11.802 -0.1789 0.9295 -1.0324 34193TIP3 H259154 1.259 2.956 11.834 0.2723 0.5389 1.8543 34194TIP3 OH259155 6.207 3.774 11.637 0.2284 -0.2430 0.0162 34194TIP3 H159156 6.229 3.721 11.560 2.3860 0.7265 -0.1136 34194TIP3 H259157 6.147 3.719 11.687 -1.7961 -0.6288 -2.6306 34195TIP3 OH259158 8.405 1.129 8.808 0.2140 -0.5610 0.3304 34195TIP3 H159159 8.384 1.045 8.767 -0.2096 -0.5959 0.6044 34195TIP3 H259160 8.500 1.126 8.822 0.4715 -0.2644 -1.2380 34196TIP3 OH259161 10.586 8.088 3.722 0.0209 -0.0851 0.2381 34196TIP3 H159162 10.498 8.055 3.705 -0.6274 1.1251 1.0240 34196TIP3 H259163 10.584 8.114 3.814 0.4496 2.0521 -0.2963 34197TIP3 OH259164 6.152 2.551 11.838 -0.1640 -0.4419 0.5579 34197TIP3 H159165 6.170 2.490 11.909 -0.4310 -1.0594 0.1132 34197TIP3 H259166 6.105 2.498 11.773 0.2251 0.0617 -0.1505 34198TIP3 OH259167 7.634 8.355 2.796 0.7761 -0.5329 0.5924 34198TIP3 H159168 7.626 8.436 2.746 1.3383 -0.2650 0.9272 34198TIP3 H259169 7.600 8.377 2.883 -0.9036 -1.1965 0.1539 34199TIP3 OH259170 9.375 2.574 1.690 0.4989 0.2781 0.1318 34199TIP3 H159171 9.394 2.496 1.742 0.0317 1.0410 1.4756 34199TIP3 H259172 9.295 2.610 1.729 -0.7273 0.0839 -2.0356 34200TIP3 OH259173 4.497 9.374 9.192 0.0470 -0.7574 0.0357 34200TIP3 H159174 4.494 9.303 9.129 -1.4538 -0.0679 -0.7316 34200TIP3 H259175 4.417 9.364 9.243 -0.7841 0.9760 -0.8235 34201TIP3 OH259176 2.321 1.919 12.247 -0.1653 0.2722 0.2792 34201TIP3 H159177 2.413 1.909 12.274 -0.0895 0.2220 0.0041 34201TIP3 H259178 2.287 1.989 12.302 -0.3141 -0.5514 1.2727 34202TIP3 OH259179 10.541 8.619 2.211 0.0591 0.3120 -0.5573 34202TIP3 H159180 10.453 8.580 2.207 0.1843 -0.0713 0.3501 34202TIP3 H259181 10.578 8.588 2.293 0.9334 0.7320 -0.7783 34203TIP3 OH259182 10.523 1.292 0.655 -0.2511 -0.2486 0.4946 34203TIP3 H159183 10.473 1.318 0.732 0.8857 -2.1042 1.9498 34203TIP3 H259184 10.495 1.202 0.637 1.6230 -0.9071 0.6208 34204TIP3 OH259185 10.237 8.188 12.209 0.7266 -0.2712 -0.4421 34204TIP3 H159186 10.264 8.111 12.258 -0.0308 -0.4081 -0.2260 34204TIP3 H259187 10.319 8.226 12.176 1.1726 -0.6329 0.2356 34205TIP3 OH259188 10.457 6.573 12.852 0.2577 -0.2716 -0.3899 34205TIP3 H159189 10.520 6.502 12.841 0.3860 -0.2287 0.0248 34205TIP3 H259190 10.394 6.539 12.916 2.2508 1.2069 2.5809 34206TIP3 OH259191 3.291 6.771 12.444 0.0985 -0.2125 -0.1376 34206TIP3 H159192 3.237 6.791 12.520 -1.5742 -1.6730 -0.8931 34206TIP3 H259193 3.343 6.695 12.470 0.3151 -0.0557 -0.1062 34207TIP3 OH259194 4.342 2.297 12.989 0.2998 -0.8815 0.0401 34207TIP3 H159195 4.261 2.297 12.939 0.8167 0.9397 -0.8904 34207TIP3 H259196 4.409 2.270 12.927 1.2249 3.0644 -0.9466 34208TIP3 OH259197 11.150 11.557 4.915 0.4034 0.5894 0.0444 34208TIP3 H159198 11.156 11.539 5.009 1.3409 1.5744 0.2000 34208TIP3 H259199 11.128 11.473 4.876 2.2856 -0.3901 0.9386 34209TIP3 OH259200 11.335 11.388 2.804 0.3542 0.7395 -0.0609 34209TIP3 H159201 11.250 11.348 2.790 0.7318 -0.0659 -0.1007 34209TIP3 H259202 11.366 11.410 2.717 -0.5817 2.7144 0.0534 34210TIP3 OH259203 10.068 0.601 12.346 0.1683 -0.4697 -0.6739 34210TIP3 H159204 10.104 0.650 12.273 -0.2118 -0.2964 -0.7476 34210TIP3 H259205 10.108 0.640 12.424 0.1799 -0.3136 -0.7580 34211TIP3 OH259206 8.218 8.737 0.950 0.1886 -0.1155 0.3724 34211TIP3 H159207 8.143 8.687 0.983 -0.3807 0.0377 -0.6475 34211TIP3 H259208 8.272 8.672 0.904 0.8751 -0.2917 1.3914 34212TIP3 OH259209 1.302 5.346 0.786 -0.1681 0.1409 0.1191 34212TIP3 H159210 1.346 5.427 0.761 -1.4910 0.6952 -0.5034 34212TIP3 H259211 1.329 5.282 0.720 1.4270 -0.1496 1.0022 34213TIP3 OH259212 10.704 10.285 3.771 0.5619 0.1110 -0.2544 34213TIP3 H159213 10.700 10.296 3.866 1.1429 -1.4328 -0.0161 34213TIP3 H259214 10.781 10.335 3.745 0.7820 0.0041 0.1792 34214TIP3 OH259215 3.160 2.391 10.199 -0.0063 0.2513 -0.3409 34214TIP3 H159216 3.215 2.469 10.185 -0.1903 0.6029 0.7733 34214TIP3 H259217 3.082 2.407 10.146 -0.2030 1.0128 0.1553 34215TIP3 OH259218 5.477 1.804 4.280 -0.0736 0.1535 -0.2779 34215TIP3 H159219 5.403 1.824 4.223 0.7305 1.8805 -0.7817 34215TIP3 H259220 5.498 1.887 4.323 1.4780 -0.3244 -0.0406 34216TIP3 OH259221 8.984 11.616 10.647 -0.1752 0.2079 0.4416 34216TIP3 H159222 9.043 11.541 10.653 0.1810 0.4984 0.5652 34216TIP3 H259223 8.978 11.634 10.553 -0.4335 -0.1105 0.3957 34217TIP3 OH259224 0.407 11.062 1.745 -0.1824 0.2564 -0.3763 34217TIP3 H159225 0.465 11.074 1.820 0.0240 -1.4003 -0.2340 34217TIP3 H259226 0.374 10.973 1.754 -2.3289 0.9572 -0.7806 34218TIP3 OH259227 8.883 6.585 3.453 -0.1621 0.2306 0.2351 34218TIP3 H159228 8.834 6.633 3.520 1.0224 2.4175 -0.3841 34218TIP3 H259229 8.821 6.572 3.382 -0.2554 1.8557 -0.0221 34219TIP3 OH259230 3.692 0.774 10.824 0.4423 0.0631 0.0460 34219TIP3 H159231 3.765 0.799 10.768 1.5358 1.5045 1.9836 34219TIP3 H259232 3.718 0.691 10.863 0.8381 0.3032 0.3089 34220TIP3 OH259233 10.720 9.676 4.413 0.4559 0.0293 0.3692 34220TIP3 H159234 10.753 9.680 4.503 -0.9452 0.3196 0.9009 34220TIP3 H259235 10.626 9.694 4.422 0.2576 -0.1884 -1.1307 34221TIP3 OH259236 8.537 10.481 1.536 0.2793 -0.6909 -0.2355 34221TIP3 H159237 8.586 10.497 1.616 0.3637 -2.1803 0.0308 34221TIP3 H259238 8.574 10.401 1.500 0.0353 -0.2126 -1.6157 34222TIP3 OH259239 8.796 4.013 12.396 0.6152 -0.4299 -0.3278 34222TIP3 H159240 8.829 4.098 12.368 -2.1202 0.9966 0.4106 34222TIP3 H259241 8.735 3.987 12.327 0.4124 -1.1539 0.1127 34223TIP3 OH259242 8.153 2.997 13.118 0.1588 -0.0635 -0.4087 34223TIP3 H159243 8.108 2.982 13.035 -2.3225 -0.7955 0.9631 34223TIP3 H259244 8.228 2.937 13.115 -0.2164 -0.5120 -1.8520 34224TIP3 OH259245 9.501 6.690 1.400 -0.7897 0.8648 0.4929 34224TIP3 H159246 9.512 6.777 1.438 -0.2515 1.6502 -1.3157 34224TIP3 H259247 9.432 6.649 1.451 -1.2022 2.4406 1.2564 34225TIP3 OH259248 2.267 4.543 0.590 -0.7588 0.0340 0.1523 34225TIP3 H159249 2.248 4.609 0.656 -1.6211 0.2652 -0.3202 34225TIP3 H259250 2.339 4.491 0.628 -1.1944 0.2021 1.2320 34226TIP3 OH259251 0.283 9.675 10.944 0.2467 0.0382 0.3886 34226TIP3 H159252 0.247 9.661 10.857 1.8915 1.2337 -0.5454 34226TIP3 H259253 0.284 9.588 10.984 0.7331 -0.7768 -1.3061 34227TIP3 OH259254 6.960 10.871 5.481 -0.1284 0.3662 -0.3794 34227TIP3 H159255 6.943 10.848 5.390 -1.1121 2.3862 -0.7476 34227TIP3 H259256 6.892 10.826 5.530 0.3494 -0.6530 -0.6260 34228TIP3 OH259257 4.598 9.864 1.151 -0.0152 -0.4325 0.0643 34228TIP3 H159258 4.525 9.828 1.200 0.0136 -0.2347 0.2501 34228TIP3 H259259 4.557 9.913 1.079 -0.0516 -1.0792 -0.3663 34229TIP3 OH259260 10.577 8.010 0.020 0.4377 -0.0559 0.0552 34229TIP3 H159261 10.541 8.098 0.033 0.2495 -0.0179 -0.6916 34229TIP3 H259262 10.658 8.024 -0.029 1.2040 -0.1860 1.2410 34230TIP3 OH259263 1.573 4.285 0.126 0.6129 -0.2519 0.6558 34230TIP3 H159264 1.579 4.233 0.046 -1.5606 0.0219 0.2345 34230TIP3 H259265 1.593 4.224 0.196 0.5223 -1.0288 0.0141 34231TIP3 OH259266 7.744 11.480 2.194 -0.0891 0.0712 -0.2699 34231TIP3 H159267 7.754 11.452 2.285 -0.1138 1.5892 0.2206 34231TIP3 H259268 7.831 11.510 2.168 -0.5149 1.6408 -0.0220 34232TIP3 OH259269 11.168 7.315 12.936 -0.6215 0.3096 0.0316 34232TIP3 H159270 11.112 7.375 12.888 -1.1921 1.3593 1.8964 34232TIP3 H259271 11.247 7.365 12.956 -0.3594 -0.1343 0.1387 34233TIP3 OH259272 6.646 2.356 1.520 -0.1562 -0.2510 0.4806 34233TIP3 H159273 6.588 2.284 1.545 -0.2791 -0.2234 0.2837 34233TIP3 H259274 6.729 2.336 1.562 -0.5314 0.1208 1.4198 34234TIP3 OH259275 3.221 0.102 0.131 -0.2995 -0.1904 0.0404 34234TIP3 H159276 3.142 0.105 0.077 -1.6487 -1.0542 1.8398 34234TIP3 H259277 3.260 0.016 0.113 0.5297 0.4038 -1.1698 34235TIP3 OH259278 10.756 6.695 2.095 -0.0316 -0.2320 0.3025 34235TIP3 H159279 10.774 6.710 2.188 1.0416 0.0439 0.0646 34235TIP3 H259280 10.704 6.615 2.093 -0.1071 -0.2154 1.1372 34236TIP3 OH259281 7.510 4.164 3.427 0.5322 -0.3914 -0.3656 34236TIP3 H159282 7.418 4.136 3.423 0.9141 -1.6530 -0.6108 34236TIP3 H259283 7.505 4.259 3.440 -0.8182 -0.6816 1.6882 34237TIP3 OH259284 3.243 3.967 4.364 -0.0824 -0.3299 -0.5912 34237TIP3 H159285 3.220 4.021 4.440 0.5813 -0.1800 -0.4922 34237TIP3 H259286 3.232 4.025 4.289 0.6527 -0.0400 -0.4829 34238TIP3 OH259287 2.341 2.081 10.657 0.3319 0.2060 0.6064 34238TIP3 H159288 2.319 2.059 10.566 0.6877 3.1095 -0.2836 34238TIP3 H259289 2.299 2.012 10.708 -1.8965 -0.2857 -1.6279 34239TIP3 OH259290 1.043 4.947 2.965 0.6330 -0.0057 -0.6199 34239TIP3 H159291 1.037 4.856 2.934 0.5795 -0.1422 -0.2124 34239TIP3 H259292 1.026 5.000 2.887 0.8191 -0.3437 -0.8958 34240TIP3 OH259293 6.401 2.196 4.660 0.2337 0.7670 0.6686 34240TIP3 H159294 6.414 2.114 4.708 -2.2568 -0.2492 -0.2339 34240TIP3 H259295 6.354 2.253 4.722 0.3476 0.8375 0.6902 34241TIP3 OH259296 9.856 0.451 1.685 -0.6434 -0.1369 -0.0228 34241TIP3 H159297 9.897 0.405 1.759 -3.4489 0.2557 1.9146 34241TIP3 H259298 9.797 0.387 1.647 -0.4853 0.2115 -0.8718 34242TIP3 OH259299 11.383 8.847 0.067 0.0742 0.6827 -0.1837 34242TIP3 H159300 11.445 8.855 0.138 0.4399 -1.9138 -0.1112 34242TIP3 H259301 11.424 8.892 -0.007 1.4110 0.1693 0.2309 34243TIP3 OH259302 7.146 1.945 12.020 0.4390 -0.6868 -0.4231 34243TIP3 H159303 7.143 1.971 11.928 1.6113 -0.7244 -0.4839 34243TIP3 H259304 7.103 1.859 12.021 -0.3941 -0.2795 -0.7789 34244TIP3 OH259305 5.260 1.155 8.684 0.8434 -0.0859 -0.1524 34244TIP3 H159306 5.167 1.173 8.671 0.4785 0.3065 2.4535 34244TIP3 H259307 5.298 1.163 8.597 -1.1838 2.0444 -0.9653 34245TIP3 OH259308 9.519 4.400 12.847 0.1160 0.2038 -0.3882 34245TIP3 H159309 9.599 4.436 12.885 -0.1412 1.6577 -1.1414 34245TIP3 H259310 9.522 4.427 12.755 -1.4377 0.6291 -0.3360 34246TIP3 OH259311 3.328 2.530 2.444 0.0441 0.0164 0.2242 34246TIP3 H159312 3.295 2.444 2.420 2.1818 -0.5105 -1.0971 34246TIP3 H259313 3.328 2.530 2.540 0.0777 -1.4841 0.2461 34247TIP3 OH259314 4.170 11.424 4.232 0.0633 0.3111 0.9329 34247TIP3 H159315 4.137 11.445 4.144 1.0687 -2.9919 -0.3949 34247TIP3 H259316 4.100 11.372 4.271 0.7276 -0.5829 0.9581 34248TIP3 OH259317 10.218 9.767 9.531 0.0386 -0.5339 -0.5390 34248TIP3 H159318 10.204 9.710 9.456 0.3860 -1.4270 0.0656 34248TIP3 H259319 10.286 9.724 9.583 0.2448 0.3787 -0.0228 34249TIP3 OH259320 9.753 10.638 3.008 -0.0392 -1.0281 -0.0716 34249TIP3 H159321 9.816 10.589 3.063 0.8374 -1.3595 -1.3314 34249TIP3 H259322 9.790 10.726 3.003 -0.6274 -0.7272 0.6307 34250TIP3 OH259323 7.951 7.577 3.132 -0.0249 -0.3478 0.4799 34250TIP3 H159324 7.879 7.523 3.163 0.6243 -1.3522 0.2878 34250TIP3 H259325 7.994 7.523 3.065 -0.0647 0.8817 -0.5733 34251TIP3 OH259326 9.109 8.255 2.042 0.1260 0.2731 -0.6301 34251TIP3 H159327 9.032 8.306 2.015 -0.6210 -0.5375 -0.0783 34251TIP3 H259328 9.159 8.243 1.962 -1.2455 -0.7369 -1.3799 34252TIP3 OH259329 8.206 3.131 2.745 0.5722 -0.2008 -0.5983 34252TIP3 H159330 8.269 3.122 2.674 0.7971 -2.1913 -0.2068 34252TIP3 H259331 8.152 3.051 2.740 -2.1735 1.5469 -1.1245 34253TIP3 OH259332 9.948 1.715 12.955 0.0751 -0.1066 0.1651 34253TIP3 H159333 9.910 1.718 13.043 0.8295 0.4698 0.4811 34253TIP3 H259334 10.030 1.669 12.965 0.7048 0.9363 -0.0115 34254TIP3 OH259335 6.698 8.281 1.854 0.0365 0.3273 0.1984 34254TIP3 H159336 6.651 8.364 1.862 -1.9823 -0.8271 1.1795 34254TIP3 H259337 6.790 8.306 1.851 -0.5719 2.6870 -1.4631 34255TIP3 OH259338 0.472 4.500 1.637 -0.1256 -0.2847 0.1242 34255TIP3 H159339 0.499 4.591 1.650 0.7371 -0.5557 0.2486 34255TIP3 H259340 0.461 4.492 1.542 0.7508 -0.3143 0.0194 34256TIP3 OH259341 6.893 4.997 0.857 0.2564 -0.4396 0.2378 34256TIP3 H159342 6.881 5.086 0.890 -1.0720 -0.5764 0.1535 34256TIP3 H259343 6.960 5.007 0.789 2.2827 -0.0006 2.1756 34257TIP3 OH259344 1.019 5.538 10.887 -0.2606 -0.9374 -0.8336 34257TIP3 H159345 1.047 5.453 10.851 0.6130 -0.3261 -1.6673 34257TIP3 H259346 1.089 5.562 10.948 -1.0187 -1.2855 0.1924 34258TIP3 OH259347 0.586 6.892 5.359 0.2596 -0.5443 -0.0271 34258TIP3 H159348 0.493 6.878 5.373 0.5316 -0.8158 1.6862 34258TIP3 H259349 0.591 6.947 5.281 -1.3981 0.5976 0.6307 34259TIP3 OH259350 8.057 10.974 1.278 -0.5317 0.2972 -0.5582 34259TIP3 H159351 7.994 10.913 1.240 -0.0440 0.7103 -2.0961 34259TIP3 H259352 8.063 10.948 1.370 -1.6130 -0.8679 -0.7915 34260TIP3 OH259353 0.787 4.611 1.530 0.0063 -0.1736 -0.4038 34260TIP3 H159354 0.709 4.662 1.508 -0.5786 -0.9986 -0.2698 34260TIP3 H259355 0.785 4.605 1.625 1.2812 1.4162 -0.2318 34261TIP3 OH259356 8.099 4.553 11.270 -0.2486 -0.0439 -0.3723 34261TIP3 H159357 8.191 4.540 11.247 -0.3698 -0.2092 -0.7568 34261TIP3 H259358 8.092 4.647 11.289 0.3720 -0.2997 1.2973 34262TIP3 OH259359 4.303 5.706 1.907 0.2539 -0.1679 -0.6072 34262TIP3 H159360 4.322 5.612 1.908 -0.8110 -0.3952 -0.6030 34262TIP3 H259361 4.294 5.730 1.999 0.9729 0.0438 -0.5854 34263TIP3 OH259362 10.808 9.876 4.184 0.1488 0.3782 0.0930 34263TIP3 H159363 10.861 9.955 4.177 0.7955 0.0153 0.8185 34263TIP3 H259364 10.777 9.860 4.095 -0.1524 1.5505 -0.0305 34264TIP3 OH259365 2.560 0.093 10.646 -0.4434 -0.2435 -0.2313 34264TIP3 H159366 2.579 0.101 10.739 1.0013 -1.7103 -0.3594 34264TIP3 H259367 2.494 0.024 10.640 1.1684 -1.8466 -0.3978 34265TIP3 OH259368 3.041 1.969 12.619 0.2969 0.5684 -0.0496 34265TIP3 H159369 3.050 1.875 12.638 3.5705 0.5217 -1.2085 34265TIP3 H259370 2.983 1.972 12.543 1.5769 -0.7433 -1.1427 34266TIP3 OH259371 7.231 2.073 4.604 0.0030 -0.2766 -0.2901 34266TIP3 H159372 7.194 2.009 4.665 0.4499 0.0172 0.3064 34266TIP3 H259373 7.174 2.069 4.527 -1.0842 -0.0614 0.4793 34267TIP3 OH259374 5.954 10.543 12.480 -0.0714 0.1453 -0.0644 34267TIP3 H159375 6.011 10.522 12.554 -1.5305 1.2557 1.4459 34267TIP3 H259376 5.986 10.488 12.408 0.3466 -2.2443 1.8373 34268TIP3 OH259377 4.368 5.358 2.444 0.1017 -0.1093 0.0287 34268TIP3 H159378 4.396 5.276 2.483 2.6090 0.6862 0.0663 34268TIP3 H259379 4.362 5.419 2.518 -0.7139 0.0297 -0.1367 34269TIP3 OH259380 6.898 7.176 3.307 0.7832 0.1902 0.3229 34269TIP3 H159381 6.859 7.170 3.220 0.2845 0.3750 0.5310 34269TIP3 H259382 6.984 7.135 3.298 1.5891 1.9961 -0.7654 34270TIP3 OH259383 7.363 1.037 10.259 -0.2267 -0.1211 0.0273 34270TIP3 H159384 7.364 1.078 10.346 1.0283 -0.9884 0.4419 34270TIP3 H259385 7.365 0.943 10.277 0.6983 -0.3018 -0.9401 34271TIP3 OH259386 2.342 2.799 1.054 -0.2819 0.2838 -0.2313 34271TIP3 H159387 2.379 2.872 1.104 0.9159 -0.3750 -0.1065 34271TIP3 H259388 2.265 2.773 1.103 -1.0400 1.7921 -0.5668 34272TIP3 OH259389 11.088 0.579 3.469 -0.5686 0.4619 0.6097 34272TIP3 H159390 11.105 0.603 3.560 -0.3381 1.3355 0.3476 34272TIP3 H259391 11.163 0.525 3.444 -0.0033 1.2349 0.5813 34273TIP3 OH259392 9.989 4.348 12.678 -0.0738 -0.0625 0.3896 34273TIP3 H159393 10.054 4.306 12.622 1.6679 0.9348 1.5493 34273TIP3 H259394 9.935 4.276 12.710 -0.0463 -0.8336 -1.2044 34274TIP3 OH259395 8.776 5.683 3.085 0.3384 0.1089 -0.4306 34274TIP3 H159396 8.741 5.762 3.043 1.5368 -0.0357 -1.7664 34274TIP3 H259397 8.750 5.692 3.177 -1.8058 0.7556 -1.0310 34275TIP3 OH259398 11.350 6.150 2.230 0.7787 -0.2445 0.1398 34275TIP3 H159399 11.414 6.108 2.173 -0.2659 -0.8598 -0.6108 34275TIP3 H259400 11.339 6.089 2.303 0.5082 -0.4818 -0.0992 34276TIP3 OH259401 1.271 8.159 1.743 -0.0051 0.0559 -0.6581 34276TIP3 H159402 1.190 8.209 1.742 -0.6536 -0.9708 -1.1960 34276TIP3 H259403 1.287 8.137 1.651 0.0196 -1.0995 -0.3975 34277TIP3 OH259404 7.133 2.641 0.142 -0.3424 -0.1156 0.1745 34277TIP3 H159405 7.119 2.554 0.178 4.3344 -1.2384 -0.0667 34277TIP3 H259406 7.182 2.688 0.209 -0.9012 1.6232 -0.5628 34278TIP3 OH259407 9.045 6.578 11.458 0.1238 0.4082 -0.1080 34278TIP3 H159408 9.049 6.484 11.439 -0.5585 0.1384 0.9738 34278TIP3 H259409 9.136 6.602 11.480 0.4785 0.2290 -1.2953 34279TIP3 OH259410 7.700 0.194 11.567 -0.0532 0.1923 -0.5129 34279TIP3 H159411 7.685 0.099 11.571 -0.1276 0.2211 0.0174 34279TIP3 H259412 7.721 0.211 11.475 1.0154 -0.4903 -0.4069 34280TIP3 OH259413 7.013 9.562 1.732 -0.1875 0.1044 -0.6393 34280TIP3 H159414 7.014 9.514 1.649 -0.3552 -0.2770 -0.4227 34280TIP3 H259415 6.942 9.522 1.782 -0.4211 0.6728 -0.5111 34281TIP3 OH259416 2.683 11.191 13.448 0.9151 0.3157 -0.4116 34281TIP3 H159417 2.731 11.274 13.451 2.3512 -0.4669 -1.1653 34281TIP3 H259418 2.683 11.161 13.539 2.8449 -0.1926 -0.5336 34282TIP3 OH259419 7.286 1.550 9.352 0.4184 -0.0725 -0.2504 34282TIP3 H159420 7.245 1.535 9.267 0.5022 0.5749 -0.4106 34282TIP3 H259421 7.220 1.598 9.402 0.7592 0.4803 -0.3174 34283TIP3 OH259422 8.490 4.162 1.344 0.0003 -0.8814 -0.2946 34283TIP3 H159423 8.511 4.255 1.339 0.1335 -0.8596 0.5197 34283TIP3 H259424 8.395 4.159 1.329 0.1248 -0.7076 -1.1756 34284TIP3 OH259425 6.164 4.400 -0.014 -0.2982 0.0635 0.1947 34284TIP3 H159426 6.221 4.328 -0.040 -0.8326 0.1636 -1.3464 34284TIP3 H259427 6.209 4.441 0.060 1.7694 0.2678 -1.0827 34285TIP3 OH259428 10.715 5.464 1.716 0.2736 0.2909 0.0356 34285TIP3 H159429 10.778 5.415 1.769 1.5784 1.8789 0.0163 34285TIP3 H259430 10.723 5.425 1.629 -1.0877 -1.5962 0.6759 34286TIP3 OH259431 9.775 1.655 0.679 -0.0582 -0.3158 -0.6926 34286TIP3 H159432 9.749 1.624 0.766 -0.0264 -0.0543 -0.5904 34286TIP3 H259433 9.864 1.688 0.691 -0.1502 -0.0410 -0.7685 34287TIP3 OH259434 8.667 8.390 12.339 -0.4990 -0.8576 -0.1413 34287TIP3 H159435 8.688 8.299 12.359 1.2000 -0.7526 -1.2385 34287TIP3 H259436 8.589 8.385 12.284 -0.6938 -1.6045 0.1878 34288TIP3 OH259437 11.041 4.330 1.735 0.4758 -0.1815 0.3131 34288TIP3 H159438 11.015 4.267 1.668 0.0759 1.0192 -0.6922 34288TIP3 H259439 11.026 4.285 1.818 -2.3169 -0.4986 -0.2946 34289TIP3 OH259440 0.070 0.580 1.992 -0.7080 0.0552 0.3026 34289TIP3 H159441 0.154 0.595 2.036 -1.2025 1.4924 0.8054 34289TIP3 H259442 0.080 0.622 1.906 -0.4919 -0.8699 -0.1346 34290TIP3 OH259443 1.174 5.316 3.627 0.5612 0.1613 0.2401 34290TIP3 H159444 1.264 5.297 3.655 -0.3423 -5.7230 0.3041 34290TIP3 H259445 1.121 5.298 3.704 -0.9056 -0.7240 -0.9267 34291TIP3 OH259446 3.853 0.376 4.353 0.0262 -0.5707 0.4535 34291TIP3 H159447 3.768 0.411 4.326 0.1159 -0.4892 0.2746 34291TIP3 H259448 3.856 0.390 4.448 -0.2787 -0.8308 0.5044 34292TIP3 OH259449 3.224 4.264 1.277 0.0165 0.2217 -0.2223 34292TIP3 H159450 3.262 4.305 1.199 -0.3145 -0.2639 -0.6497 34292TIP3 H259451 3.298 4.256 1.338 0.3706 0.2459 -0.6393 34293TIP3 OH259452 5.928 2.878 3.781 -0.4594 -0.6360 0.2942 34293TIP3 H159453 5.851 2.867 3.726 -1.6838 -1.1696 2.0375 34293TIP3 H259454 5.946 2.972 3.780 -2.7361 -0.1082 1.8476 34294TIP3 OH259455 4.026 11.338 10.126 0.6063 0.2805 0.1735 34294TIP3 H159456 4.083 11.308 10.197 0.9256 -1.3300 -0.6923 34294TIP3 H259457 4.080 11.400 10.077 1.4274 -0.7582 -0.2830 34295TIP3 OH259458 3.081 1.608 3.501 0.0890 -0.5660 -0.2164 34295TIP3 H159459 3.130 1.533 3.536 -0.9262 0.0508 2.8440 34295TIP3 H259460 3.149 1.666 3.466 1.1967 -1.4587 0.3824 34296TIP3 OH259461 3.211 0.044 3.159 0.6040 0.0469 -0.1858 34296TIP3 H159462 3.116 0.048 3.170 0.4533 1.2559 -1.6385 34296TIP3 H259463 3.241 -0.015 3.228 -1.0324 0.8808 1.3032 34297TIP3 OH259464 0.404 0.864 2.283 0.9709 -0.6091 0.3648 34297TIP3 H159465 0.337 0.902 2.340 -1.1958 1.2113 -3.0471 34297TIP3 H259466 0.375 0.773 2.270 -0.9290 0.1121 -0.9608 34298TIP3 OH259467 4.181 2.262 2.485 0.0427 -0.0938 0.2490 34298TIP3 H159468 4.099 2.307 2.469 1.1956 1.9011 -0.4061 34298TIP3 H259469 4.170 2.176 2.444 -1.5624 0.2654 -0.1314 34299TIP3 OH259470 9.306 1.360 3.836 -0.1747 0.0572 -0.1702 34299TIP3 H159471 9.380 1.393 3.785 -0.1815 0.2885 -0.0342 34299TIP3 H259472 9.304 1.415 3.914 1.0288 -1.5234 1.0358 34300TIP3 OH259473 6.827 3.002 3.803 -0.0585 -0.8871 -0.1064 34300TIP3 H159474 6.744 3.009 3.755 -0.5589 -1.0201 0.7181 34300TIP3 H259475 6.818 3.063 3.876 0.0449 -1.8273 0.7132 34301TIP3 OH259476 10.433 7.630 9.757 -0.2083 -0.6146 0.2957 34301TIP3 H159477 10.398 7.544 9.778 1.7718 -1.3728 0.6842 34301TIP3 H259478 10.525 7.615 9.736 -0.1413 1.2230 -1.0432 34302TIP3 OH259479 11.349 5.593 3.644 -0.1055 0.4581 -0.9433 34302TIP3 H159480 11.286 5.639 3.699 -0.2341 0.8116 -1.3769 34302TIP3 H259481 11.401 5.540 3.705 -1.7814 -1.0166 -0.7038 34303TIP3 OH259482 5.988 2.664 9.420 -0.5299 -0.6560 0.0673 34303TIP3 H159483 5.913 2.656 9.479 -1.0872 -1.4379 -0.7156 34303TIP3 H259484 5.989 2.756 9.394 -0.4418 -0.3643 1.0712 34304TIP3 OH259485 8.995 5.786 13.416 0.5676 0.2119 0.2127 34304TIP3 H159486 9.049 5.841 13.359 1.9845 -0.1069 1.1904 34304TIP3 H259487 9.013 5.817 13.505 -1.0725 0.2517 0.5614 34305TIP3 OH259488 4.430 7.494 12.633 -0.1039 0.1210 0.7476 34305TIP3 H159489 4.467 7.407 12.646 -2.8322 -1.0511 1.3371 34305TIP3 H259490 4.485 7.551 12.687 2.3570 -0.9936 -0.4182 34306TIP3 OH259491 9.846 9.887 1.662 0.5685 0.3841 0.4988 34306TIP3 H159492 9.827 9.863 1.571 3.1053 -1.2899 0.2951 34306TIP3 H259493 9.882 9.807 1.701 0.8028 1.4302 2.6103 34307TIP3 OH259494 8.745 10.724 1.683 -0.3900 -0.2518 -0.5272 34307TIP3 H159495 8.684 10.797 1.684 -1.9893 -1.5337 -0.0752 34307TIP3 H259496 8.726 10.676 1.764 0.9821 -0.8891 -0.5520 34308TIP3 OH259497 11.173 5.585 13.051 -0.4469 0.0583 -0.2670 34308TIP3 H159498 11.256 5.554 13.088 0.0335 2.7004 1.0851 34308TIP3 H259499 11.125 5.621 13.125 -2.7899 -1.2383 -1.0619 34309TIP3 OH259500 6.828 7.000 1.449 -0.4924 0.0819 -0.1467 34309TIP3 H159501 6.782 6.969 1.527 -0.7319 0.9545 0.0723 34309TIP3 H259502 6.918 7.014 1.479 -0.7310 1.0483 0.1628 34310TIP3 OH259503 0.308 2.924 13.015 0.2334 0.7121 -0.2816 34310TIP3 H159504 0.259 3.004 12.995 -1.2990 0.1884 1.1748 34310TIP3 H259505 0.342 2.939 13.104 -0.9148 -0.6175 0.4153 34311TIP3 OH259506 3.371 3.185 2.773 0.1817 -0.3090 -0.3109 34311TIP3 H159507 3.358 3.115 2.837 0.8494 -0.5540 -0.4356 34311TIP3 H259508 3.461 3.173 2.742 0.2351 0.4767 -0.4873 34312TIP3 OH259509 9.063 8.667 0.116 0.2003 0.5344 -0.3899 34312TIP3 H159510 9.114 8.599 0.073 -0.3339 -0.1019 -0.0406 34312TIP3 H259511 9.012 8.707 0.046 -1.0138 -0.8044 -0.3208 34313TIP3 OH259512 0.735 1.073 12.668 -0.9781 -0.2962 -0.1962 34313TIP3 H159513 0.654 1.042 12.628 -0.7729 2.1718 -2.8951 34313TIP3 H259514 0.711 1.095 12.758 -3.1999 -0.1000 -0.7837 34314TIP3 OH259515 6.808 2.165 4.074 -0.0950 -0.1579 0.3085 34314TIP3 H159516 6.729 2.194 4.028 1.5397 1.5002 -1.6856 34314TIP3 H259517 6.776 2.102 4.139 -3.2044 1.4784 0.5888 34315TIP3 OH259518 7.213 6.718 1.619 -0.3483 -0.1587 -0.6905 34315TIP3 H159519 7.304 6.744 1.605 -0.1208 -0.4141 0.2152 34315TIP3 H259520 7.177 6.785 1.676 -0.7832 0.0291 -1.1792 34316TIP3 OH259521 8.536 4.512 1.347 0.7874 -0.0708 -0.0367 34316TIP3 H159522 8.482 4.583 1.314 2.3303 0.6401 -1.1838 34316TIP3 H259523 8.565 4.465 1.269 2.1286 -0.1881 0.4997 34317TIP3 OH259524 11.035 0.224 0.667 -0.0196 0.0326 -0.3184 34317TIP3 H159525 11.116 0.178 0.689 -0.1337 -0.1406 -0.2671 34317TIP3 H259526 11.029 0.294 0.733 0.8190 0.9241 -1.1555 34318TIP3 OH259527 6.964 7.617 4.433 -1.0554 -0.0921 -0.4509 34318TIP3 H159528 6.960 7.689 4.495 -0.4143 -1.9143 1.8283 34318TIP3 H259529 6.879 7.573 4.442 -1.0424 -0.2464 -1.0486 34319TIP3 OH259530 0.878 7.533 4.364 -0.3274 0.9286 0.1115 34319TIP3 H159531 0.873 7.627 4.381 -2.6007 1.0699 -1.0288 34319TIP3 H259532 0.835 7.522 4.279 0.3226 -1.1092 -0.0016 34320TIP3 OH259533 7.578 1.231 4.373 0.4521 -0.4956 -0.1618 34320TIP3 H159534 7.672 1.240 4.357 1.1226 -2.9505 1.6754 34320TIP3 H259535 7.547 1.175 4.302 0.2994 0.5929 -0.9580 34321TIP3 OH259536 9.812 10.627 1.187 -0.3055 -0.0787 0.2828 34321TIP3 H159537 9.874 10.689 1.225 -0.6329 0.7018 -0.4022 34321TIP3 H259538 9.755 10.602 1.259 -0.6531 1.0414 0.4118 34322TIP3 OH259539 2.579 7.358 0.054 -0.3404 0.0889 -0.1973 34322TIP3 H159540 2.666 7.345 0.090 -0.5465 3.3092 1.8392 34322TIP3 H259541 2.594 7.374 -0.039 1.3984 1.6159 0.2963 34323TIP3 OH259542 3.720 0.563 3.378 -0.4411 -0.1565 -0.2246 34323TIP3 H159543 3.780 0.491 3.394 -0.8115 -0.2286 0.9214 34323TIP3 H259544 3.633 0.524 3.383 -0.7818 0.7518 3.0484 34324TIP3 OH259545 4.615 4.372 0.040 0.1506 0.1952 -0.1335 34324TIP3 H159546 4.653 4.383 0.127 1.1277 1.3997 -0.6889 34324TIP3 H259547 4.690 4.355 -0.018 -0.3968 0.1963 -0.8613 34325TIP3 OH259548 4.297 3.557 11.982 -0.5657 -0.4147 0.3268 34325TIP3 H159549 4.360 3.546 11.910 0.6566 -1.1650 1.4564 34325TIP3 H259550 4.287 3.469 12.018 -1.4641 -0.1155 0.8426 34326TIP3 OH259551 10.159 1.437 2.575 0.0037 -0.0502 0.3721 34326TIP3 H159552 10.183 1.493 2.650 -0.7348 0.2664 0.3758 34326TIP3 H259553 10.241 1.393 2.552 1.0812 2.3227 -0.7467 34327TIP3 OH259554 3.034 0.953 4.679 0.2500 -0.2125 0.0403 34327TIP3 H159555 3.115 0.966 4.628 0.1623 5.6836 0.6721 34327TIP3 H259556 2.976 0.906 4.620 2.1606 0.8838 -2.9611 34328TIP3 OH259557 1.786 5.739 5.023 -0.6138 -0.4831 0.2854 34328TIP3 H159558 1.715 5.693 5.068 -2.2361 1.5919 -0.0304 34328TIP3 H259559 1.850 5.757 5.092 -1.0170 -1.1585 0.8604 34329TIP3 OH259560 5.509 7.001 3.261 0.2329 0.8042 0.2318 34329TIP3 H159561 5.417 6.994 3.286 0.3788 0.0751 0.5906 34329TIP3 H259562 5.537 7.086 3.294 -0.3762 1.1460 -0.1116 34330TIP3 OH259563 7.477 2.029 4.167 -0.3011 0.1698 -0.0770 34330TIP3 H159564 7.419 2.086 4.116 0.7298 -1.1420 -2.9586 34330TIP3 H259565 7.424 1.952 4.187 -0.3615 0.1364 -0.3522 34331TIP3 OH259566 4.354 6.675 9.844 0.0589 0.3824 -0.4717 34331TIP3 H159567 4.313 6.735 9.906 -1.7725 0.4102 -1.6373 34331TIP3 H259568 4.386 6.731 9.773 0.7442 0.2082 -0.3077 34332TIP3 OH259569 2.314 8.492 4.061 -0.7140 -0.0818 -0.4730 34332TIP3 H159570 2.295 8.570 4.113 -0.9510 -0.2962 -0.2336 34332TIP3 H259571 2.402 8.507 4.028 -0.4248 -0.0836 0.2628 34333TIP3 OH259572 11.198 3.953 12.184 -0.0665 -0.5032 0.4287 34333TIP3 H159573 11.291 3.974 12.188 -0.0010 -0.9193 1.2025 34333TIP3 H259574 11.170 3.984 12.098 0.6279 0.2750 0.4693 34334TIP3 OH259575 9.996 4.592 3.549 -0.0237 -0.0949 0.4658 34334TIP3 H159576 10.016 4.631 3.464 0.0227 -0.4419 0.3158 34334TIP3 H259577 9.916 4.636 3.578 -0.7775 -0.8940 -0.3503 34335TIP3 OH259578 1.645 7.579 4.047 -0.0204 -0.2378 -0.3142 34335TIP3 H159579 1.715 7.642 4.063 0.9295 -1.4325 0.4175 34335TIP3 H259580 1.580 7.596 4.115 0.6675 -0.6251 0.4603 34336TIP3 OH259581 11.030 1.811 10.933 0.1671 -0.1480 -0.0176 34336TIP3 H159582 11.015 1.720 10.909 -1.1145 -0.3760 1.4534 34336TIP3 H259583 11.071 1.850 10.856 -1.2207 -1.4345 -1.4919 34337TIP3 OH259584 1.082 2.145 4.094 0.5267 0.2138 0.0766 34337TIP3 H159585 1.140 2.079 4.133 0.4983 -0.5881 -1.2076 34337TIP3 H259586 1.103 2.226 4.142 2.1253 -0.2392 0.1890 34338TIP3 OH259587 1.902 10.453 3.277 -0.6125 -0.0736 -0.2496 34338TIP3 H159588 1.832 10.493 3.328 -1.7221 -2.1780 -0.0034 34338TIP3 H259589 1.869 10.454 3.187 0.5082 1.8871 -0.6818 34339TIP3 OH259590 10.774 3.458 11.984 0.0092 0.3818 -0.0043 34339TIP3 H159591 10.706 3.440 12.048 -0.3235 1.2678 -0.0956 34339TIP3 H259592 10.780 3.554 11.981 0.7770 0.3314 -0.4986 34340TIP3 OH259593 2.862 10.008 1.913 0.1040 -0.3362 0.3003 34340TIP3 H159594 2.783 9.959 1.891 0.2206 -0.1671 -0.5502 34340TIP3 H259595 2.931 9.941 1.914 -0.0042 -0.4437 0.7878 34341TIP3 OH259596 6.582 11.428 3.776 -0.3564 0.3466 -0.6775 34341TIP3 H159597 6.643 11.455 3.707 0.2629 -0.4200 -0.4423 34341TIP3 H259598 6.574 11.333 3.765 -0.6767 0.2966 -0.0303 34342TIP3 OH259599 0.255 7.429 11.658 -0.4349 -0.8016 -0.1995 34342TIP3 H159600 0.191 7.479 11.607 0.2690 -0.0742 -0.3776 34342TIP3 H259601 0.223 7.435 11.748 -0.6935 -0.5701 -0.3044 34343TIP3 OH259602 9.148 8.944 9.147 -0.5641 -0.5154 0.3256 34343TIP3 H159603 9.205 8.880 9.105 -0.7177 0.6828 -1.8508 34343TIP3 H259604 9.074 8.955 9.087 0.3116 2.9472 -0.3730 34344TIP3 OH259605 0.341 11.566 1.915 0.3620 0.7974 0.6290 34344TIP3 H159606 0.259 11.615 1.909 -0.1164 -0.1420 -0.9455 34344TIP3 H259607 0.401 11.611 1.854 0.4476 0.4287 0.4375 34345TIP3 OH259608 8.747 0.951 0.844 -0.0194 -0.3428 -0.1776 34345TIP3 H159609 8.782 0.996 0.920 0.4673 -2.9438 1.2372 34345TIP3 H259610 8.806 0.877 0.830 -0.8763 -0.7165 -2.2527 34346TIP3 OH259611 3.033 1.965 1.515 -0.6170 0.0278 -0.1486 34346TIP3 H159612 3.065 1.876 1.502 1.2548 0.2888 2.0836 34346TIP3 H259613 2.960 1.955 1.577 0.1234 0.0819 0.7533 34347TIP3 OH259614 3.153 9.540 2.589 0.3990 0.0562 -0.1154 34347TIP3 H159615 3.076 9.586 2.622 -0.4179 -1.3025 -0.0370 34347TIP3 H259616 3.218 9.609 2.573 -0.3515 1.0931 1.1110 34348TIP3 OH259617 9.515 9.166 1.800 0.4613 0.1153 -0.5491 34348TIP3 H159618 9.526 9.234 1.734 0.0363 -1.3993 -2.2590 34348TIP3 H259619 9.591 9.108 1.787 1.5000 0.8447 1.7087 34349TIP3 OH259620 2.153 3.152 11.738 0.0552 0.0863 0.2868 34349TIP3 H159621 2.060 3.168 11.722 0.7635 3.0018 -1.6934 34349TIP3 H259622 2.164 3.167 11.831 -1.4399 -0.3822 0.5723 34350TIP3 OH259623 4.752 4.490 3.297 -0.5925 0.4633 0.0889 34350TIP3 H159624 4.754 4.512 3.204 -0.3340 0.5877 0.1260 34350TIP3 H259625 4.769 4.572 3.342 0.2629 0.2190 0.2281 34351TIP3 OH259626 9.135 4.557 1.836 0.2896 -0.4100 0.3712 34351TIP3 H159627 9.146 4.488 1.901 2.8524 0.8130 1.3650 34351TIP3 H259628 9.080 4.622 1.879 0.6350 -0.3413 0.7157 34352TIP3 OH259629 5.426 0.416 3.809 -0.2839 -0.1588 -0.5431 34352TIP3 H159630 5.420 0.320 3.815 -3.0848 -0.1837 -2.0922 34352TIP3 H259631 5.390 0.437 3.723 -0.9221 2.3749 0.2554 34353TIP3 OH259632 9.923 5.286 0.262 -0.1109 0.0910 0.3732 34353TIP3 H159633 9.945 5.238 0.342 1.4878 -1.7505 -1.0770 34353TIP3 H259634 9.918 5.378 0.289 2.0448 -0.2798 2.3050 34354TIP3 OH259635 9.952 4.535 2.107 0.5609 -0.0207 0.7511 34354TIP3 H159636 10.013 4.463 2.123 0.3312 -0.1621 0.9993 34354TIP3 H259637 9.876 4.493 2.067 0.0799 -0.0500 1.6560 34355TIP3 OH259638 5.678 2.298 4.243 -0.5177 -0.0829 0.4301 34355TIP3 H159639 5.697 2.369 4.304 0.5898 -0.3706 0.4308 34355TIP3 H259640 5.622 2.338 4.176 0.1590 0.8059 0.3855 34356TIP3 OH259641 1.925 8.671 0.853 -0.3236 0.2854 0.1064 34356TIP3 H159642 1.940 8.588 0.898 -1.5055 0.8251 1.5676 34356TIP3 H259643 1.973 8.662 0.771 1.2881 -1.0243 1.1309 34357TIP3 OH259644 10.481 2.340 13.060 -0.5483 -0.5635 0.1129 34357TIP3 H159645 10.572 2.348 13.087 -0.0975 0.6764 -1.6273 34357TIP3 H259646 10.481 2.267 12.998 -0.5950 -0.1261 -0.4101 34358TIP3 OH259647 10.209 10.946 5.112 -0.3239 0.0012 -0.1291 34358TIP3 H159648 10.143 10.984 5.169 0.1490 -0.4488 0.7394 34358TIP3 H259649 10.277 11.013 5.105 -1.2240 0.8289 -1.7445 34359TIP3 OH259650 1.825 6.571 3.180 -0.1288 -0.1283 0.3855 34359TIP3 H159651 1.761 6.590 3.112 -0.0237 -0.4996 0.1801 34359TIP3 H259652 1.867 6.655 3.198 -1.2650 0.3064 1.1445 34360TIP3 OH259653 9.965 2.483 2.129 0.2144 0.4552 -0.7777 34360TIP3 H159654 9.914 2.420 2.182 -0.8156 0.7124 -1.4286 34360TIP3 H259655 10.037 2.432 2.094 -0.1970 -0.1947 -0.6990 34361TIP3 OH259656 10.326 4.322 1.816 0.1381 -0.0325 -0.2466 34361TIP3 H159657 10.377 4.264 1.759 -1.4631 -1.1798 -0.5677 34361TIP3 H259658 10.309 4.399 1.763 1.4785 0.3852 -0.1332 34362TIP3 OH259659 3.483 10.073 10.050 -0.0038 -0.5160 0.3922 34362TIP3 H159660 3.562 10.047 10.004 0.0193 -1.7679 1.0951 34362TIP3 H259661 3.509 10.149 10.102 -0.0026 0.8470 -1.5232 34363TIP3 OH259662 2.294 1.205 2.589 0.3030 -0.3347 0.4882 34363TIP3 H159663 2.362 1.249 2.538 0.1799 -0.8613 -0.1454 34363TIP3 H259664 2.229 1.178 2.525 -0.6202 0.3542 1.1234 34364TIP3 OH259665 1.754 0.281 0.500 0.6059 0.2171 0.8208 34364TIP3 H159666 1.677 0.325 0.536 0.2647 0.4573 -0.1608 34364TIP3 H259667 1.781 0.337 0.426 1.0513 -0.4492 0.4667 34365TIP3 OH259668 8.363 0.759 3.961 0.0041 -0.4377 0.0071 34365TIP3 H159669 8.315 0.830 4.004 -0.1921 -0.8120 0.4281 34365TIP3 H259670 8.448 0.756 4.006 0.1150 -0.2944 -0.1931 34366TIP3 OH259671 1.374 3.183 0.233 -0.3799 -0.6039 0.3499 34366TIP3 H159672 1.368 3.173 0.138 -0.9058 0.6817 0.2299 34366TIP3 H259673 1.303 3.128 0.267 -0.8599 -0.2518 -0.0634 34367TIP3 OH259674 3.929 4.270 12.837 0.0620 -0.2768 -0.5779 34367TIP3 H159675 3.931 4.356 12.795 -0.7597 -0.7266 -1.5967 34367TIP3 H259676 3.843 4.267 12.879 -0.2098 -0.8753 -1.1692 34368TIP3 OH259677 5.329 3.602 5.149 0.3898 0.4570 -0.7336 34368TIP3 H159678 5.330 3.526 5.091 1.6157 1.0736 -1.5953 34368TIP3 H259679 5.373 3.671 5.098 -0.4805 1.6729 0.1043 34369TIP3 OH259680 0.857 6.374 0.837 -0.2286 -0.1034 0.0080 34369TIP3 H159681 0.835 6.383 0.744 0.2467 0.9485 -0.0144 34369TIP3 H259682 0.885 6.282 0.845 0.3164 -0.0525 -1.0265 34370TIP3 OH259683 5.120 11.353 12.861 0.1182 0.1384 -0.2655 34370TIP3 H159684 5.095 11.383 12.774 1.1009 -1.2241 -1.0530 34370TIP3 H259685 5.212 11.380 12.870 0.2166 -0.3044 0.0720 34371TIP3 OH259686 6.354 3.048 1.356 -0.0278 0.7098 -0.6109 34371TIP3 H159687 6.323 2.963 1.388 1.6432 -0.3607 -1.6762 34371TIP3 H259688 6.421 3.074 1.420 0.8070 0.2652 -1.2714 34372TIP3 OH259689 6.211 1.341 12.037 0.3739 0.2784 0.5321 34372TIP3 H159690 6.253 1.358 12.121 -1.0862 0.6063 1.2198 34372TIP3 H259691 6.183 1.428 12.007 -0.2433 0.0080 0.3285 34373TIP3 OH259692 1.896 10.578 11.261 -0.3890 -0.4221 0.2659 34373TIP3 H159693 1.890 10.673 11.246 -0.7084 -0.2476 1.3679 34373TIP3 H259694 1.873 10.539 11.177 2.3830 0.4784 -1.0495 34374TIP3 OH259695 9.349 0.120 10.275 0.3156 0.1861 0.2708 34374TIP3 H159696 9.429 0.156 10.239 1.1463 -1.4230 0.4077 34374TIP3 H259697 9.285 0.191 10.269 1.4449 1.1390 -0.8552 34375TIP3 OH259698 3.464 1.856 3.392 -0.0661 -0.1075 0.0300 34375TIP3 H159699 3.518 1.839 3.315 0.6440 0.5454 0.3757 34375TIP3 H259700 3.483 1.784 3.452 0.5384 0.2009 0.2117 34376TIP3 OH259701 2.879 9.686 11.856 0.5137 0.2050 0.3806 34376TIP3 H159702 2.864 9.614 11.916 -1.9309 -0.9918 -1.4853 34376TIP3 H259703 2.819 9.755 11.885 0.3494 0.1550 0.1682 34377TIP3 OH259704 6.656 3.511 4.134 0.3438 0.1114 0.4540 34377TIP3 H159705 6.646 3.587 4.192 -0.6851 0.2881 0.0567 34377TIP3 H259706 6.717 3.453 4.181 0.1433 0.6060 1.3445 34378TIP3 OH259707 2.019 4.263 12.411 -0.3805 0.2266 -0.2165 34378TIP3 H159708 1.965 4.270 12.332 -0.4064 1.1934 -0.1207 34378TIP3 H259709 2.006 4.172 12.440 -0.4065 -0.1300 -1.2872 34379TIP3 OH259710 3.231 6.352 3.908 0.2433 0.4780 0.5030 34379TIP3 H159711 3.293 6.279 3.905 0.0350 0.2914 0.7301 34379TIP3 H259712 3.157 6.319 3.959 0.7238 1.2935 1.7785 34380TIP3 OH259713 9.502 11.350 0.756 -0.5464 -0.0023 0.0219 34380TIP3 H159714 9.496 11.313 0.668 0.9988 1.4423 -0.7497 34380TIP3 H259715 9.512 11.274 0.814 3.6601 -0.9656 -1.5746 34381TIP3 OH259716 1.020 7.942 3.835 0.3068 0.7782 0.0853 34381TIP3 H159717 1.090 7.903 3.783 -0.0309 0.4114 -0.0965 34381TIP3 H259718 1.019 8.034 3.807 -0.2146 0.4737 -0.9491 34382TIP3 OH259719 0.535 9.984 1.831 -0.0949 0.3877 0.8890 34382TIP3 H159720 0.518 9.924 1.759 1.5205 2.3070 -1.2328 34382TIP3 H259721 0.579 9.930 1.897 -0.8662 -1.2483 0.1299 34383TIP3 OH259722 8.452 2.213 12.589 -0.5485 0.1834 -0.5689 34383TIP3 H159723 8.514 2.141 12.602 0.4430 1.0379 -0.4686 34383TIP3 H259724 8.427 2.206 12.497 0.3130 0.2991 -0.8235 34384TIP3 OH259725 8.698 3.413 4.943 -0.3600 0.3456 -0.3638 34384TIP3 H159726 8.729 3.389 4.855 2.5452 -0.5687 0.8109 34384TIP3 H259727 8.729 3.502 4.956 -0.2985 0.2816 -0.0678 34385TIP3 OH259728 3.815 5.395 4.169 0.4573 -0.4383 -0.0704 34385TIP3 H159729 3.846 5.394 4.259 -0.5862 -0.6127 0.3087 34385TIP3 H259730 3.867 5.463 4.126 0.5523 0.0648 0.8200 34386TIP3 OH259731 0.407 1.619 0.597 -0.3845 -0.2864 -0.1613 34386TIP3 H159732 0.408 1.707 0.560 3.8039 -0.0529 0.0172 34386TIP3 H259733 0.437 1.562 0.526 0.4860 -0.9845 0.7362 34387TIP3 OH259734 3.582 8.959 0.142 0.5237 0.0224 0.3829 34387TIP3 H159735 3.658 8.939 0.087 0.5289 -0.8379 0.6941 34387TIP3 H259736 3.576 8.885 0.202 -2.6419 -1.8217 -1.8777 34388TIP3 OH259737 0.208 0.789 3.139 0.9465 -0.3927 -0.6769 34388TIP3 H159738 0.175 0.711 3.095 1.0229 -0.4704 -0.5959 34388TIP3 H259739 0.253 0.756 3.217 0.4289 -0.2338 -0.2973 34389TIP3 OH259740 10.339 3.726 0.566 0.3177 0.4264 0.5801 34389TIP3 H159741 10.280 3.716 0.491 -0.7352 1.8279 1.1761 34389TIP3 H259742 10.284 3.706 0.642 1.1992 -0.3294 1.0428 34390TIP3 OH259743 3.785 1.133 3.467 -0.8187 -0.1253 -0.7659 34390TIP3 H159744 3.697 1.103 3.443 -0.1166 -1.7336 -1.5383 34390TIP3 H259745 3.826 1.154 3.383 0.4685 -2.2498 -0.7480 34391TIP3 OH259746 2.341 0.880 4.845 -0.3174 0.0360 -0.2990 34391TIP3 H159747 2.363 0.878 4.938 -1.1896 -0.3312 -0.0877 34391TIP3 H259748 2.277 0.810 4.834 -1.1540 0.8716 -0.9247 34392TIP3 OH259749 9.322 3.545 3.323 -0.2206 -0.5167 -0.4143 34392TIP3 H159750 9.340 3.476 3.260 2.1829 -1.6604 1.3460 34392TIP3 H259751 9.322 3.500 3.408 -1.8863 1.1794 0.5575 34393TIP3 OH259752 9.437 6.398 2.424 0.6737 -0.0941 -0.0618 34393TIP3 H159753 9.507 6.399 2.358 0.1701 -0.3850 -0.6140 34393TIP3 H259754 9.473 6.346 2.496 1.0561 -0.1741 -0.3030 34394TIP3 OH259755 1.585 4.028 9.089 0.0690 -0.0675 0.1267 34394TIP3 H159756 1.566 4.122 9.090 2.4549 0.5515 -1.8364 34394TIP3 H259757 1.501 3.987 9.068 -0.7528 1.7363 -0.3431 34395TIP3 OH259758 7.429 3.513 12.685 0.2268 -0.5425 0.1766 34395TIP3 H159759 7.427 3.446 12.616 0.1085 -0.2865 -0.0716 34395TIP3 H259760 7.337 3.527 12.707 0.2140 -0.0141 -0.2091 34396TIP3 OH259761 9.954 3.677 3.931 0.1792 -0.5427 0.5259 34396TIP3 H159762 9.866 3.686 3.969 0.6036 1.0249 1.2102 34396TIP3 H259763 9.997 3.760 3.951 2.1966 -1.6830 1.1341 34397TIP3 OH259764 4.001 2.531 3.414 0.1071 0.0253 0.4259 34397TIP3 H159765 3.913 2.517 3.379 0.7699 -1.3206 -0.8297 34397TIP3 H259766 3.996 2.498 3.504 -0.2456 -1.7749 -0.2137 34398TIP3 OH259767 4.443 0.495 2.543 -0.0157 -0.4578 -0.4548 34398TIP3 H159768 4.419 0.475 2.452 -0.7520 -0.5253 -0.2561 34398TIP3 H259769 4.412 0.419 2.592 1.5219 -1.0137 -0.2975 34399TIP3 OH259770 2.890 10.474 12.307 -0.2025 -0.4344 -0.8094 34399TIP3 H159771 2.855 10.477 12.396 -2.2961 -0.9371 -1.5491 34399TIP3 H259772 2.945 10.396 12.306 0.8698 0.2683 0.3515 34400TIP3 OH259773 0.497 0.542 2.476 -0.4930 0.1335 -0.2841 34400TIP3 H159774 0.552 0.464 2.479 -1.0358 -0.2548 -0.3814 34400TIP3 H259775 0.557 0.614 2.495 0.1025 -0.2543 -0.6836 34401TIP3 OH259776 5.397 0.337 12.330 0.4661 0.5119 -0.0188 34401TIP3 H159777 5.392 0.431 12.311 0.8017 0.7321 0.9027 34401TIP3 H259778 5.452 0.332 12.408 -1.1184 -0.2963 1.1026 34402TIP3 OH259779 6.038 0.865 4.372 -0.3084 -0.0407 0.2025 34402TIP3 H159780 6.026 0.792 4.311 0.2621 -0.3626 0.4605 34402TIP3 H259781 6.013 0.943 4.322 -2.0557 -0.5060 0.2805 34403TIP3 OH259782 5.503 5.339 4.630 -0.0573 0.2440 0.1783 34403TIP3 H159783 5.463 5.382 4.705 -0.9097 -0.4391 0.1324 34403TIP3 H259784 5.429 5.310 4.577 0.5251 -0.0045 -0.5168 34404TIP3 OH259785 2.912 11.465 4.625 -0.0669 0.1441 -0.3284 34404TIP3 H159786 3.002 11.495 4.613 -0.2321 0.6030 -0.4398 34404TIP3 H259787 2.921 11.377 4.662 0.4256 0.3844 0.1329 34405TIP3 OH259788 4.190 0.183 4.619 0.2266 -0.0455 0.4526 34405TIP3 H159789 4.180 0.108 4.561 0.0957 -0.4546 1.0034 34405TIP3 H259790 4.211 0.146 4.704 -0.1106 0.5271 0.7954 34406TIP3 OH259791 11.204 11.287 2.362 0.6088 0.3362 -0.3274 34406TIP3 H159792 11.237 11.283 2.272 0.9266 -1.0736 -0.1736 34406TIP3 H259793 11.120 11.333 2.354 -0.6147 -1.9597 -1.7772 34407TIP3 OH259794 8.316 8.812 3.856 0.2084 0.2730 0.5175 34407TIP3 H159795 8.395 8.783 3.811 -1.0181 0.1681 -1.6858 34407TIP3 H259796 8.294 8.739 3.914 0.7525 -0.4619 -0.1709 34408TIP3 OH259797 4.536 9.211 3.483 -0.7318 0.6002 -0.3886 34408TIP3 H159798 4.528 9.154 3.406 1.2754 0.7159 -0.7242 34408TIP3 H259799 4.513 9.298 3.450 -0.3117 0.5759 -0.7540 34409TIP3 OH259800 11.399 9.778 11.009 -0.0342 -0.0832 -0.1927 34409TIP3 H159801 11.436 9.704 11.056 2.2202 1.6357 0.8734 34409TIP3 H259802 11.450 9.783 10.928 0.5052 0.8655 0.1923 34410TIP3 OH259803 2.612 10.980 0.706 0.0695 -0.0195 -0.4271 34410TIP3 H159804 2.562 10.917 0.758 -2.4073 1.8005 -0.4112 34410TIP3 H259805 2.575 11.065 0.729 2.6476 1.3920 -1.1380 34411TIP3 OH259806 6.212 11.516 10.806 0.5523 -0.4529 -0.2257 34411TIP3 H159807 6.234 11.606 10.784 0.1964 0.1645 1.7071 34411TIP3 H259808 6.116 11.512 10.802 0.5829 -0.8524 -0.6623 34412TIP3 OH259809 2.233 3.847 3.302 -0.0217 0.4427 0.3833 34412TIP3 H159810 2.252 3.941 3.303 0.3199 0.4118 -0.9663 34412TIP3 H259811 2.238 3.823 3.210 0.8127 -1.0985 0.8041 34413TIP3 OH259812 2.339 9.768 2.763 -0.3021 -0.2029 -0.7516 34413TIP3 H159813 2.350 9.835 2.831 1.9721 -0.8420 -0.3976 34413TIP3 H259814 2.408 9.787 2.699 -2.1399 0.1353 -2.7251 34414TIP3 OH259815 7.963 4.121 4.964 0.2031 0.6334 -0.0886 34414TIP3 H159816 7.911 4.151 5.039 0.3489 0.0603 0.2466 34414TIP3 H259817 7.989 4.032 4.987 -1.2314 -0.2272 -1.5767 34415TIP3 OH259818 10.214 11.611 11.112 -0.3755 0.7368 -0.3641 34415TIP3 H159819 10.235 11.602 11.019 -0.1209 2.5037 -0.5178 34415TIP3 H259820 10.121 11.590 11.118 0.1814 -2.2241 -0.4919 34416TIP3 OH259821 8.506 3.809 0.537 0.1470 0.0173 0.2118 34416TIP3 H159822 8.589 3.764 0.527 1.0266 1.4829 0.5478 34416TIP3 H259823 8.516 3.890 0.486 -0.5399 0.8621 1.3581 34417TIP3 OH259824 5.025 8.555 3.009 -0.4487 0.3943 -0.0957 34417TIP3 H159825 5.031 8.460 3.008 -0.5183 0.3763 0.4880 34417TIP3 H259826 5.064 8.583 2.926 -0.5765 -0.1466 -0.3417 34418TIP3 OH259827 5.952 1.283 3.130 -0.1978 -0.4355 -0.2266 34418TIP3 H159828 5.990 1.321 3.209 0.4399 -2.0047 0.2725 34418TIP3 H259829 5.883 1.225 3.162 -0.7428 -0.1815 -0.9140 34419TIP3 OH259830 8.979 6.087 12.980 0.4563 0.6360 -0.1520 34419TIP3 H159831 8.921 6.094 12.904 -0.5963 2.2817 0.7440 34419TIP3 H259832 9.067 6.100 12.944 -0.1015 2.4720 -0.9909 34420TIP3 OH259833 0.563 6.481 10.998 -0.2687 -0.5627 -0.1257 34420TIP3 H159834 0.537 6.515 10.912 0.6020 2.4601 0.6596 34420TIP3 H259835 0.654 6.456 10.988 0.0940 0.6037 0.0587 34421TIP3 OH259836 2.924 0.979 1.564 -0.2052 -0.5185 -0.4387 34421TIP3 H159837 3.019 0.965 1.561 -0.0838 0.2694 -0.4891 34421TIP3 H259838 2.895 0.929 1.640 0.4955 0.5500 0.5700 34422TIP3 OH259839 3.069 5.206 1.440 0.1230 -0.2513 0.0144 34422TIP3 H159840 3.018 5.248 1.509 1.0532 -0.8864 1.1352 34422TIP3 H259841 3.012 5.206 1.363 0.0129 2.8500 -0.0046 34423TIP3 OH259842 8.826 8.969 3.450 -0.0260 -0.1736 0.0276 34423TIP3 H159843 8.903 9.004 3.494 -0.1886 0.1285 0.0822 34423TIP3 H259844 8.752 9.014 3.493 -0.1889 0.0829 -0.5110 34424TIP3 OH259845 7.484 6.584 1.771 -0.3350 -0.2241 0.6257 34424TIP3 H159846 7.449 6.614 1.688 0.7754 -1.3558 -0.2962 34424TIP3 H259847 7.508 6.664 1.817 -0.0874 0.4075 -0.5537 34425TIP3 OH259848 6.924 4.642 12.231 -0.7922 0.1204 0.3443 34425TIP3 H159849 6.950 4.568 12.177 -0.0424 2.5110 -2.8566 34425TIP3 H259850 6.830 4.652 12.217 -0.6117 0.6915 -0.5171 34426TIP3 OH259851 5.297 7.940 2.336 -0.1383 -0.4056 0.5502 34426TIP3 H159852 5.369 7.966 2.392 0.5918 0.1866 -0.6324 34426TIP3 H259853 5.337 7.884 2.269 -0.7407 0.0008 -0.1744 34427TIP3 OH259854 5.622 0.198 1.354 -0.4624 0.2854 -0.6691 34427TIP3 H159855 5.554 0.217 1.418 0.5517 0.1672 0.4922 34427TIP3 H259856 5.665 0.282 1.338 -0.7956 0.3411 -1.3138 34428TIP3 OH259857 1.455 0.107 12.846 -0.5549 0.0213 0.7387 34428TIP3 H159858 1.371 0.145 12.871 -1.1481 -0.3520 -0.5822 34428TIP3 H259859 1.451 0.100 12.751 0.8071 -0.4068 0.6865 34429TIP3 OH259860 0.168 3.679 1.916 0.3818 -0.0703 0.2872 34429TIP3 H159861 0.114 3.613 1.872 1.2044 0.1631 -1.1263 34429TIP3 H259862 0.126 3.763 1.894 0.1387 -0.0232 0.9155 34430TIP3 OH259863 4.460 8.189 1.523 0.2991 0.2587 0.0890 34430TIP3 H159864 4.414 8.208 1.442 -2.1603 0.6460 1.4827 34430TIP3 H259865 4.538 8.245 1.521 0.6579 -0.2305 -2.2392 34431TIP3 OH259866 3.023 7.166 1.460 -0.1523 -0.5893 -0.2965 34431TIP3 H159867 3.070 7.229 1.406 0.6016 -0.1691 0.8286 34431TIP3 H259868 2.956 7.129 1.401 -0.9607 1.6009 -0.8378 34432TIP3 OH259869 1.647 8.165 2.354 0.9579 0.0354 -0.0512 34432TIP3 H159870 1.641 8.203 2.442 1.8037 0.4414 -0.1578 34432TIP3 H259871 1.557 8.168 2.321 1.0462 2.4399 -0.2515 34433TIP3 OH259872 3.674 5.339 12.451 0.4408 -0.2072 -0.3113 34433TIP3 H159873 3.744 5.366 12.511 -0.6705 -0.0051 0.9386 34433TIP3 H259874 3.603 5.310 12.508 -0.7830 0.2869 -1.5217 34434TIP3 OH259875 7.943 10.748 1.458 -0.3069 -0.0548 -0.2296 34434TIP3 H159876 7.868 10.700 1.423 0.6594 -2.2956 0.5201 34434TIP3 H259877 8.019 10.709 1.415 0.5385 0.9712 0.2796 34435TIP3 OH259878 6.966 10.802 4.031 0.3376 0.5933 -0.0364 34435TIP3 H159879 6.986 10.713 4.059 -3.3218 -1.3266 -2.8385 34435TIP3 H259880 7.030 10.821 3.962 -0.2409 -0.8245 -0.9957 34436TIP3 OH259881 8.749 6.416 13.627 -0.3127 -0.0873 0.4756 34436TIP3 H159882 8.693 6.347 13.592 0.1969 -0.0461 -0.4725 34436TIP3 H259883 8.713 6.497 13.590 -0.1722 0.0266 0.5865 34437TIP3 OH259884 2.048 11.105 4.285 -0.3345 -0.5391 -1.0749 34437TIP3 H159885 1.968 11.158 4.278 -0.8639 -0.8798 1.4436 34437TIP3 H259886 2.119 11.169 4.282 -0.8783 0.1546 0.0106 34438TIP3 OH259887 8.169 0.294 1.680 0.3731 -0.2305 -0.3483 34438TIP3 H159888 8.107 0.349 1.729 -0.2616 0.1108 -1.4921 34438TIP3 H259889 8.160 0.207 1.720 0.5185 0.2252 0.7056 34439TIP3 OH259890 5.515 0.755 4.363 -0.2761 -0.8159 0.4959 34439TIP3 H159891 5.459 0.677 4.365 -1.0906 -0.2247 1.2303 34439TIP3 H259892 5.605 0.720 4.367 -0.5287 -1.8038 -1.3046 34440TIP3 OH259893 8.243 11.467 3.323 0.5798 0.4298 0.0664 34440TIP3 H159894 8.189 11.543 3.345 0.4594 0.6682 -0.9806 34440TIP3 H259895 8.181 11.394 3.319 0.8492 0.0029 2.1796 34441TIP3 OH259896 6.640 2.597 2.265 0.0088 0.3354 -0.0659 34441TIP3 H159897 6.694 2.659 2.216 1.2136 -0.6067 0.0191 34441TIP3 H259898 6.698 2.523 2.281 -1.4587 -0.9275 -0.3730 34442TIP3 OH259899 4.897 1.254 12.489 0.1282 -0.6853 -0.3685 34442TIP3 H159900 4.936 1.247 12.402 2.0782 -0.6284 0.4370 34442TIP3 H259901 4.948 1.194 12.543 0.0238 0.4570 1.0662 34443TIP3 OH259902 10.182 1.527 4.063 -0.4625 0.4121 -0.0256 34443TIP3 H159903 10.269 1.537 4.102 -1.1782 -0.3432 1.9028 34443TIP3 H259904 10.129 1.596 4.103 -1.0563 0.0659 -0.1981 34444TIP3 OH259905 2.562 9.836 0.656 -0.4025 0.0755 0.8648 34444TIP3 H159906 2.598 9.756 0.695 -0.6755 -0.4473 0.0721 34444TIP3 H259907 2.629 9.903 0.671 0.8099 -0.8155 -0.3557 34445TIP3 OH259908 11.202 6.501 2.596 0.3878 0.1839 -0.5555 34445TIP3 H159909 11.265 6.556 2.550 -0.7703 0.5820 -1.7526 34445TIP3 H259910 11.138 6.562 2.631 -1.1287 -0.3495 -2.2280 34446TIP3 OH259911 6.955 9.890 12.307 0.3284 -0.1285 0.0840 34446TIP3 H159912 6.948 9.976 12.264 0.9155 0.1810 0.5935 34446TIP3 H259913 6.889 9.836 12.264 0.4567 0.3670 -0.7489 34447TIP3 OH259914 6.220 1.925 1.590 -0.2168 -0.0156 0.2111 34447TIP3 H159915 6.270 1.846 1.609 0.3157 -0.7980 -3.5890 34447TIP3 H259916 6.286 1.991 1.567 -0.7422 -0.1626 -1.9291 34448TIP3 OH259917 1.140 7.338 3.623 -0.2131 -0.1956 0.0928 34448TIP3 H159918 1.120 7.269 3.686 -1.3362 -0.5440 -0.6158 34448TIP3 H259919 1.156 7.292 3.540 2.5045 0.1485 0.3321 34449TIP3 OH259920 1.639 3.047 3.957 -0.0267 0.2026 -0.5710 34449TIP3 H159921 1.692 2.971 3.982 1.3485 0.9334 -1.1391 34449TIP3 H259922 1.676 3.075 3.873 -0.4803 1.5280 -0.3445 34450TIP3 OH259923 1.308 2.777 1.476 0.0631 0.1023 0.5005 34450TIP3 H159924 1.352 2.803 1.557 0.6928 -0.4404 0.3436 34450TIP3 H259925 1.287 2.684 1.489 1.3854 -0.3535 -0.4793 34451TIP3 OH259926 7.185 5.713 11.560 -0.0492 -0.2436 -0.7193 34451TIP3 H159927 7.108 5.758 11.597 -0.4768 -0.4951 -1.2851 34451TIP3 H259928 7.257 5.740 11.616 -0.4731 0.3623 -0.4474 34452TIP3 OH259929 2.924 3.445 12.453 -0.3583 0.0945 -0.0516 34452TIP3 H159930 2.986 3.372 12.445 -0.6961 -0.1932 -0.0276 34452TIP3 H259931 2.859 3.415 12.516 -2.3033 -0.8656 -2.3863 34453TIP3 OH259932 0.816 6.582 1.002 -0.3057 0.1642 0.0980 34453TIP3 H159933 0.839 6.514 0.938 0.3060 1.0238 -0.6134 34453TIP3 H259934 0.806 6.534 1.084 -1.2894 -0.9861 -0.6619 34454TIP3 OH259935 1.884 11.464 1.354 0.2370 0.1581 -0.1961 34454TIP3 H159936 1.838 11.527 1.298 0.4920 -0.9526 -1.7003 34454TIP3 H259937 1.903 11.514 1.434 -1.0762 1.4716 -0.6445 34455TIP3 OH259938 2.683 0.229 4.719 0.1653 0.1215 0.2244 34455TIP3 H159939 2.664 0.322 4.706 0.1593 0.1207 0.2274 34455TIP3 H259940 2.701 0.222 4.813 -1.3738 -0.1527 0.5222 34456TIP3 OH259941 3.464 2.726 1.999 -1.0519 -0.2375 0.3027 34456TIP3 H159942 3.471 2.720 2.095 1.7827 -0.3468 0.1582 34456TIP3 H259943 3.518 2.654 1.967 -1.0771 0.4634 -1.3829 34457TIP3 OH259944 6.165 8.331 0.118 -0.2289 -0.3044 -0.2418 34457TIP3 H159945 6.093 8.382 0.154 1.4127 0.8656 1.5696 34457TIP3 H259946 6.142 8.240 0.138 -1.4897 -0.0120 -0.2815 34458TIP3 OH259947 9.085 10.081 12.644 0.0699 0.3884 0.0852 34458TIP3 H159948 9.085 10.161 12.697 2.0466 -1.0501 2.4879 34458TIP3 H259949 9.029 10.020 12.692 0.3004 -0.3366 -0.5420 34459TIP3 OH259950 3.909 8.056 2.710 -0.8294 0.5717 -0.1865 34459TIP3 H159951 3.999 8.085 2.696 -0.4441 -0.0981 0.8178 34459TIP3 H259952 3.872 8.120 2.770 -0.7158 0.3267 0.1513 34460TIP3 OH259953 4.340 7.439 13.058 0.3089 0.0959 0.0611 34460TIP3 H159954 4.381 7.395 12.983 1.9364 0.2976 0.7943 34460TIP3 H259955 4.246 7.421 13.047 0.7788 -2.8099 -0.1555 34461TIP3 OH259956 11.181 4.726 9.924 0.2716 -0.0623 0.3249 34461TIP3 H159957 11.198 4.817 9.947 0.3183 0.2450 -0.8628 34461TIP3 H259958 11.267 4.687 9.915 0.2941 0.2010 -0.7367 34462TIP3 OH259959 2.734 1.883 2.050 0.0701 -1.3227 0.3340 34462TIP3 H159960 2.741 1.901 1.956 3.0143 -2.4698 0.2074 34462TIP3 H259961 2.805 1.934 2.090 -1.0546 -0.9364 1.9647 34463TIP3 OH259962 2.102 4.210 1.533 -0.2113 -0.5682 0.2354 34463TIP3 H159963 2.104 4.187 1.440 0.4161 -2.3912 0.6580 34463TIP3 H259964 2.010 4.198 1.558 -0.4154 0.0927 -0.1704 34464TIP3 OH259965 2.733 5.935 2.704 -0.3548 -0.4110 0.2609 34464TIP3 H159966 2.753 5.910 2.614 0.1344 1.0446 -0.0625 34464TIP3 H259967 2.659 5.880 2.729 -2.2006 0.9150 -1.9231 34465TIP3 OH259968 5.700 10.600 5.518 -0.0470 -0.2532 -0.0814 34465TIP3 H159969 5.783 10.558 5.541 0.0739 -0.4056 -0.7832 34465TIP3 H259970 5.671 10.554 5.440 -1.3274 -0.9033 0.7450 34466TIP3 OH259971 6.611 6.636 4.805 0.3961 0.5545 0.2655 34466TIP3 H159972 6.605 6.698 4.878 1.3885 1.7900 -0.6626 34466TIP3 H259973 6.656 6.560 4.843 3.0490 2.1038 0.4412 34467TIP3 OH259974 2.357 10.741 2.017 -0.0938 -0.0211 -0.1682 34467TIP3 H159975 2.281 10.738 1.959 -0.1842 -0.6891 -0.0233 34467TIP3 H259976 2.373 10.834 2.030 -1.0495 0.1350 0.0031 34468TIP3 OH259977 9.126 4.051 12.294 0.1617 -0.1862 0.7045 34468TIP3 H159978 9.114 4.062 12.200 -2.3507 -2.5939 0.6185 34468TIP3 H259979 9.115 4.139 12.330 -0.5911 0.5134 -1.1050 34469TIP3 OH259980 7.013 10.251 3.077 0.1415 -0.1951 0.1141 34469TIP3 H159981 7.104 10.250 3.045 0.2315 -0.4900 0.3759 34469TIP3 H259982 7.013 10.316 3.146 -0.2091 0.9397 -0.9197 34470TIP3 OH259983 9.355 2.549 1.421 0.3001 0.2108 0.0428 34470TIP3 H159984 9.423 2.489 1.391 0.7197 0.1110 1.1616 34470TIP3 H259985 9.370 2.558 1.515 -0.6682 0.9123 0.1472 34471TIP3 OH259986 1.654 0.017 1.593 -0.2399 0.1438 0.2741 34471TIP3 H159987 1.655 0.111 1.572 0.4856 0.6954 2.4984 34471TIP3 H259988 1.746 -0.010 1.583 -0.3480 -0.1863 0.1776 34472TIP3 OH259989 4.936 8.057 0.739 0.3788 -0.3237 -0.4646 34472TIP3 H159990 4.858 8.040 0.686 -0.9584 -0.6876 1.4978 34472TIP3 H259991 4.916 8.138 0.785 2.4068 1.1488 -2.0249 34473TIP3 OH259992 11.066 9.930 3.357 0.0166 0.0170 0.9692 34473TIP3 H159993 11.137 9.926 3.421 1.1955 -0.8229 -0.3245 34473TIP3 H259994 11.081 10.011 3.309 0.4438 -0.4239 0.3417 34474TIP3 OH259995 3.169 1.104 11.936 -0.1188 -0.3813 -0.4007 34474TIP3 H159996 3.220 1.155 11.999 -0.7037 1.2699 -1.1912 34474TIP3 H259997 3.220 1.109 11.855 -0.1944 -1.0600 -0.4918 34475TIP3 OH259998 9.876 1.401 3.330 -0.0783 -0.6285 0.3321 34475TIP3 H159999 9.906 1.320 3.372 2.8136 -1.0803 -2.2136 34475TIP3 H260000 9.848 1.373 3.242 3.1389 1.2284 -1.4625 34476TIP3 OH260001 0.072 8.164 12.144 0.5632 0.1525 -0.8400 34476TIP3 H160002 0.082 8.165 12.049 -0.2626 1.1951 -0.9394 34476TIP3 H260003 0.097 8.252 12.171 0.7899 -0.1415 -0.0946 34477TIP3 OH260004 8.439 2.492 3.020 0.3081 -0.0670 0.5684 34477TIP3 H160005 8.446 2.452 3.107 -0.9843 0.9571 1.1838 34477TIP3 H260006 8.431 2.586 3.038 -0.2642 0.1376 -0.6463 34478TIP3 OH260007 10.910 2.770 4.570 -0.1917 -0.1246 -0.3799 34478TIP3 H160008 10.992 2.741 4.610 0.0674 0.7562 -0.2402 34478TIP3 H260009 10.933 2.852 4.526 -1.1857 0.6334 0.4547 34479TIP3 OH260010 1.611 3.931 2.997 0.2739 -0.1672 -0.1487 34479TIP3 H160011 1.678 3.866 2.977 0.3147 -0.6278 1.3366 34479TIP3 H260012 1.593 3.975 2.914 0.7909 -1.5659 -1.0180 34480TIP3 OH260013 9.172 7.260 10.268 -0.6471 0.2288 -0.2587 34480TIP3 H160014 9.267 7.257 10.279 -0.5391 0.8783 -0.9289 34480TIP3 H260015 9.145 7.168 10.261 0.0221 0.0609 -0.7482 34481TIP3 OH260016 8.733 10.737 3.574 -0.2890 -0.5555 -0.0572 34481TIP3 H160017 8.711 10.666 3.514 0.1618 0.8107 -1.9523 34481TIP3 H260018 8.770 10.694 3.651 4.2084 -2.4146 -2.8375 34482TIP3 OH260019 8.433 4.983 3.591 0.3347 -0.4263 -0.7668 34482TIP3 H160020 8.496 4.989 3.519 0.2739 0.7690 -0.7418 34482TIP3 H260021 8.382 5.063 3.584 0.8122 0.0770 1.0754 34483TIP3 OH260022 3.108 2.680 1.932 0.0604 -0.1884 -0.0007 34483TIP3 H160023 3.124 2.587 1.917 0.3508 -0.3166 1.0231 34483TIP3 H260024 3.042 2.683 2.001 -3.1219 0.3631 -2.7717 34484TIP3 OH260025 10.957 10.724 13.424 -1.1454 0.3129 -0.2394 34484TIP3 H160026 11.051 10.722 13.443 -1.0544 2.3179 -0.2178 34484TIP3 H260027 10.922 10.647 13.469 0.6883 -1.5367 -1.7437 34485TIP3 OH260028 6.250 3.150 4.635 -0.0298 -0.0856 0.1966 34485TIP3 H160029 6.288 3.228 4.595 -2.0703 1.3850 0.9084 34485TIP3 H260030 6.217 3.098 4.562 3.6043 -1.7081 -0.4912 34486TIP3 OH260031 9.634 2.492 1.114 -0.1164 -0.3549 -0.1357 34486TIP3 H160032 9.596 2.488 1.202 0.5247 1.7210 0.2890 34486TIP3 H260033 9.717 2.445 1.121 -0.5664 -1.1477 0.0559 34487TIP3 OH260034 3.705 8.855 2.679 0.0180 0.2218 0.2836 34487TIP3 H160035 3.701 8.892 2.768 0.4126 -0.3236 0.5297 34487TIP3 H260036 3.737 8.766 2.691 2.1489 0.8171 -0.6097 34488TIP3 OH260037 0.451 3.200 4.817 0.6197 -0.1779 0.0810 34488TIP3 H160038 0.398 3.242 4.885 0.6335 -0.8725 0.5315 34488TIP3 H260039 0.397 3.202 4.739 0.7920 1.0703 -0.0262 34489TIP3 OH260040 5.312 1.988 3.455 -0.7924 0.8156 -0.1900 34489TIP3 H160041 5.305 2.082 3.470 -1.1059 0.6010 1.1425 34489TIP3 H260042 5.258 1.949 3.523 -2.0442 -0.2953 -1.7580 34490TIP3 OH260043 1.999 11.337 1.610 0.1002 0.2543 0.1836 34490TIP3 H160044 1.930 11.357 1.673 0.2590 1.1293 0.0915 34490TIP3 H260045 2.070 11.397 1.631 0.0536 0.7533 -0.9825 34491TIP3 OH260046 0.631 11.449 4.867 -0.0735 -0.1617 -0.4347 34491TIP3 H160047 0.577 11.373 4.887 1.3459 -1.3138 -0.7724 34491TIP3 H260048 0.572 11.509 4.821 -1.9344 0.1685 2.1783 34492TIP3 OH260049 4.897 8.481 2.387 0.3839 -0.9238 -0.0688 34492TIP3 H160050 4.916 8.407 2.330 -1.1104 1.1839 -3.5951 34492TIP3 H260051 4.804 8.472 2.406 0.2964 -0.1806 -0.1527 34493TIP3 OH260052 2.247 7.444 12.887 -0.2523 -0.6597 -0.3453 34493TIP3 H160053 2.229 7.525 12.839 -0.7861 0.0118 0.9568 34493TIP3 H260054 2.169 7.390 12.873 -0.1217 -0.7471 -0.7661 34494TIP3 OH260055 8.049 10.163 13.028 0.1616 -0.6536 0.0182 34494TIP3 H160056 8.053 10.190 12.937 -1.2670 0.1154 0.1552 34494TIP3 H260057 8.037 10.244 13.077 -0.9530 -1.2227 0.7205 34495TIP3 OH260058 7.347 0.102 12.616 -0.0801 0.0633 -0.1292 34495TIP3 H160059 7.427 0.131 12.661 0.3963 1.2789 -1.6728 34495TIP3 H260060 7.369 0.104 12.523 -0.9099 -2.8137 -0.4757 34496TIP3 OH260061 9.301 9.911 2.445 0.0355 -0.3295 0.1109 34496TIP3 H160062 9.254 9.833 2.473 -0.1691 -0.3534 -0.2917 34496TIP3 H260063 9.254 9.941 2.367 -0.9898 1.2212 1.2808 34497TIP3 OH260064 10.970 3.092 1.992 0.1994 -0.2007 -0.2521 34497TIP3 H160065 11.009 3.024 2.046 0.7102 0.1628 -0.1558 34497TIP3 H260066 10.899 3.048 1.944 0.3833 -0.7408 -0.0253 34498TIP3 OH260067 5.003 9.508 2.167 -0.1428 0.2119 -0.2620 34498TIP3 H160068 5.069 9.566 2.130 -0.9852 1.4062 0.0510 34498TIP3 H260069 4.970 9.458 2.092 0.6077 0.1019 -0.5264 34499TIP3 OH260070 6.026 10.172 2.977 -0.9631 0.5457 -0.4572 34499TIP3 H160071 6.005 10.222 3.056 -1.3960 -0.2683 -0.0399 34499TIP3 H260072 6.057 10.087 3.010 0.9425 0.9390 -1.1176 34500TIP3 OH260073 6.351 3.051 0.010 -0.3039 -0.5209 0.3979 34500TIP3 H160074 6.264 3.064 -0.027 0.1667 -1.0839 -0.9644 34500TIP3 H260075 6.359 2.956 0.019 0.8300 -0.6080 -1.1923 34501TIP3 OH260076 11.082 5.806 12.085 0.2876 -1.6124 -0.1146 34501TIP3 H160077 10.999 5.786 12.043 -1.1165 0.6298 1.4110 34501TIP3 H260078 11.063 5.807 12.178 1.8533 -0.3147 0.2424 34502TIP3 OH260079 10.682 11.175 4.131 0.5557 0.2719 -0.2226 34502TIP3 H160080 10.646 11.088 4.115 0.2439 0.3395 0.0979 34502TIP3 H260081 10.750 11.161 4.197 1.3139 0.1054 -1.0152 34503TIP3 OH260082 7.715 7.852 10.889 0.1909 0.2251 0.3207 34503TIP3 H160083 7.787 7.804 10.929 -0.6611 -3.0323 -1.6313 34503TIP3 H260084 7.722 7.940 10.925 2.9972 -0.8372 2.8517 34504TIP3 OH260085 4.759 1.054 3.059 -0.0947 -0.5421 0.1374 34504TIP3 H160086 4.788 0.966 3.035 1.1693 0.0543 -0.6141 34504TIP3 H260087 4.680 1.068 3.005 -0.3023 -1.2026 0.2588 34505TIP3 OH260088 8.062 10.633 13.312 -0.8818 -0.7594 -0.0673 34505TIP3 H160089 8.120 10.678 13.250 -0.0751 1.4604 2.1204 34505TIP3 H260090 7.975 10.638 13.272 -0.1078 -1.2230 -1.9000 34506TIP3 OH260091 7.024 2.901 2.941 -0.4094 -0.1053 -0.9458 34506TIP3 H160092 7.117 2.883 2.957 -0.8540 -0.2113 2.0144 34506TIP3 H260093 7.009 2.987 2.980 -1.9703 -1.0577 0.6932 34507TIP3 OH260094 9.364 10.317 11.181 0.7789 1.0533 0.5574 34507TIP3 H160095 9.345 10.297 11.272 -1.0329 1.2007 0.2558 34507TIP3 H260096 9.450 10.279 11.165 -0.0157 -1.3439 1.5776 34508TIP3 OH260097 1.461 9.973 10.366 0.3124 0.4296 -0.0348 34508TIP3 H160098 1.382 9.942 10.321 0.2717 1.8608 -1.0236 34508TIP3 H260099 1.532 9.924 10.327 0.1369 0.7539 -0.7755 34509TIP3 OH260100 0.573 7.701 2.099 -0.7779 0.5681 -0.2460 34509TIP3 H160101 0.539 7.667 2.182 0.7880 -1.2951 -0.3007 34509TIP3 H260102 0.649 7.754 2.125 1.0363 -1.7460 -0.5151 34510TIP3 OH260103 8.404 7.560 2.725 0.0294 -0.8396 0.0273 34510TIP3 H160104 8.485 7.595 2.762 -0.2141 -0.4663 0.2132 34510TIP3 H260105 8.406 7.467 2.746 0.6630 -0.9346 -0.4331 34511TIP3 OH260106 5.543 10.156 3.719 -0.2708 0.2296 0.1072 34511TIP3 H160107 5.597 10.096 3.769 0.0711 1.7758 1.7055 34511TIP3 H260108 5.605 10.217 3.679 -0.6486 -0.0706 -0.9765 34512TIP3 OH260109 1.311 6.106 4.373 0.1927 -0.3560 -0.3289 34512TIP3 H160110 1.315 6.073 4.463 -1.5611 0.7432 0.2173 34512TIP3 H260111 1.304 6.028 4.319 3.0445 -1.1438 0.2648 34513TIP3 OH260112 10.723 7.713 13.573 0.6056 -0.0926 0.5904 34513TIP3 H160113 10.686 7.639 13.524 0.8411 0.4152 -0.3978 34513TIP3 H260114 10.647 7.756 13.612 0.5272 -1.2333 1.7406 34514TIP3 OH260115 4.113 0.754 1.815 0.7531 0.3055 0.2344 34514TIP3 H160116 4.040 0.816 1.815 0.7325 0.2806 0.1728 34514TIP3 H260117 4.177 0.793 1.876 -0.1086 -0.6321 1.8047 34515TIP3 OH260118 7.169 7.070 3.262 -0.4268 0.4635 -0.5256 34515TIP3 H160119 7.259 7.068 3.293 -0.5077 2.3459 -0.0527 34515TIP3 H260120 7.138 6.979 3.271 0.2321 0.4529 2.9444 34516TIP3 OH260121 9.641 0.137 3.372 -0.4277 -0.2547 -0.2999 34516TIP3 H160122 9.734 0.158 3.360 -0.1096 -0.9612 0.8585 34516TIP3 H260123 9.604 0.142 3.284 0.7483 -0.1662 -0.8036 34517TIP3 OH260124 1.679 8.790 10.638 -0.2203 -0.0860 0.4634 34517TIP3 H160125 1.627 8.786 10.718 0.4795 0.5781 0.9672 34517TIP3 H260126 1.770 8.785 10.668 0.0673 0.7108 -0.2355 34518TIP3 OH260127 2.575 11.235 3.707 0.2592 -0.1293 -0.3406 34518TIP3 H160128 2.578 11.271 3.796 -1.1649 -0.1813 -0.2425 34518TIP3 H260129 2.659 11.260 3.668 -0.4161 2.8373 -0.1164 34519TIP3 OH260130 9.897 5.034 3.897 0.4791 -0.1858 0.5022 34519TIP3 H160131 9.831 4.987 3.948 -0.8540 1.1086 0.0205 34519TIP3 H260132 9.926 5.105 3.954 -0.2368 0.6205 -0.1076 34520TIP3 OH260133 0.084 3.431 13.506 0.0589 0.4423 0.1555 34520TIP3 H160134 0.038 3.386 13.578 -0.5758 -1.2411 -1.2271 34520TIP3 H260135 0.080 3.523 13.530 0.4832 -0.1034 2.6165 34521TIP3 OH260136 0.480 5.346 2.148 -0.2169 0.2570 0.0620 34521TIP3 H160137 0.482 5.272 2.208 -0.7987 0.8459 0.8392 34521TIP3 H260138 0.406 5.399 2.178 -1.1173 0.1109 -1.7519 34522TIP3 OH260139 7.628 4.856 13.178 0.4045 0.1470 -0.0704 34522TIP3 H160140 7.592 4.942 13.159 -1.2154 -0.2968 0.8083 34522TIP3 H260141 7.606 4.803 13.101 1.5495 0.5286 -0.6854 34523TIP3 OH260142 8.172 3.680 2.247 -0.4828 0.6384 -0.1895 34523TIP3 H160143 8.220 3.716 2.172 1.4161 0.7768 1.0434 34523TIP3 H260144 8.087 3.654 2.210 0.3964 0.6572 -2.3961 34524TIP3 OH260145 1.393 7.762 2.299 -0.1228 0.3519 -0.0806 34524TIP3 H160146 1.422 7.680 2.259 1.9377 1.2842 -0.6292 34524TIP3 H260147 1.301 7.770 2.273 -0.3071 -1.6675 -0.1722 34525TIP3 OH260148 1.707 9.845 3.311 -0.5405 0.1709 0.2234 34525TIP3 H160149 1.729 9.816 3.223 0.6315 0.6434 0.3479 34525TIP3 H260150 1.614 9.823 3.321 -0.1976 -1.7215 -0.3788 34526TIP3 OH260151 1.058 1.324 1.111 0.5318 0.2248 -0.6186 34526TIP3 H160152 1.151 1.345 1.121 0.8609 -1.4207 0.2662 34526TIP3 H260153 1.025 1.317 1.201 -0.3674 0.4237 -0.9207 34527TIP3 OH260154 1.404 9.910 13.285 -0.1318 -0.1977 -0.0768 34527TIP3 H160155 1.435 9.839 13.342 0.9581 -0.7715 -1.3445 34527TIP3 H260156 1.477 9.972 13.284 -1.1844 1.1177 1.2445 34528TIP3 OH260157 1.903 6.258 12.821 -0.4156 -0.3702 -0.1561 34528TIP3 H160158 1.823 6.311 12.832 -0.1049 0.2973 -1.0113 34528TIP3 H260159 1.965 6.296 12.883 -0.5481 -0.4565 0.0308 34529TIP3 OH260160 10.000 8.636 12.591 0.9128 -0.3192 0.1606 34529TIP3 H160161 10.055 8.558 12.604 2.4574 1.0209 2.2708 34529TIP3 H260162 10.062 8.709 12.591 -0.8225 1.2801 2.7312 34530TIP3 OH260163 0.384 9.966 2.805 -0.3358 -0.7006 -0.2526 34530TIP3 H160164 0.442 9.985 2.878 -0.5388 1.5407 -0.5836 34530TIP3 H260165 0.380 9.871 2.800 0.2492 -0.8993 2.1693 34531TIP3 OH260166 1.294 3.687 3.437 0.0258 0.6343 0.3211 34531TIP3 H160167 1.314 3.668 3.529 0.2267 0.6294 0.2777 34531TIP3 H260168 1.334 3.614 3.389 0.7117 1.1052 0.1624 34532TIP3 OH260169 8.105 9.320 12.953 0.4560 -0.3074 -0.2820 34532TIP3 H160170 8.015 9.292 12.939 -0.3072 0.6459 2.2429 34532TIP3 H260171 8.149 9.300 12.871 -1.5997 -2.5110 -0.9634 34533TIP3 OH260172 4.467 9.739 3.484 -0.2782 0.3703 -0.2433 34533TIP3 H160173 4.420 9.822 3.488 -1.1819 -0.1548 0.3788 34533TIP3 H260174 4.546 9.754 3.538 -0.9869 0.4977 0.7890 34534TIP3 OH260175 3.898 10.336 13.153 -0.2691 -0.4422 -0.2420 34534TIP3 H160176 3.854 10.305 13.074 1.0733 -0.7012 -0.9275 34534TIP3 H260177 3.860 10.284 13.224 -1.8595 0.1535 -0.6255 34535TIP3 OH260178 3.420 2.380 3.166 -0.5899 0.0025 0.2505 34535TIP3 H160179 3.460 2.348 3.247 0.6556 1.4231 0.2480 34535TIP3 H260180 3.335 2.336 3.162 0.0172 -1.3772 1.4477 34536TIP3 OH260181 5.377 2.990 2.318 -0.3171 -0.2327 0.2766 34536TIP3 H160182 5.351 2.984 2.410 -0.2507 -2.9435 0.2120 34536TIP3 H260183 5.349 2.907 2.280 2.6500 -0.6487 -1.3146 34537TIP3 OH260184 6.328 6.529 2.538 -0.3592 -0.2402 -0.0026 34537TIP3 H160185 6.414 6.527 2.496 -0.1174 0.0287 0.4710 34537TIP3 H260186 6.317 6.442 2.575 -0.2724 -0.2621 -0.0294 34538TIP3 OH260187 7.888 0.030 4.595 0.4100 0.0981 0.3679 34538TIP3 H160188 7.856 -0.056 4.621 -1.9437 0.5015 -0.8997 34538TIP3 H260189 7.845 0.091 4.654 -0.5389 0.6020 -0.7967 34539TIP3 OH260190 7.774 4.089 0.730 0.0509 0.3988 0.1373 34539TIP3 H160191 7.806 4.043 0.808 1.7286 0.8799 -0.2329 34539TIP3 H260192 7.704 4.145 0.763 0.8261 0.7002 1.3659 34540TIP3 OH260193 7.977 11.484 1.584 -0.2700 -0.2908 -0.0358 34540TIP3 H160194 8.038 11.528 1.524 1.5367 0.0118 1.9276 34540TIP3 H260195 7.891 11.519 1.559 0.5794 0.9259 -1.4758 34541TIP3 OH260196 5.285 8.528 0.576 0.6820 -0.1528 -0.2100 34541TIP3 H160197 5.189 8.534 0.578 0.6398 -0.9079 0.7380 34541TIP3 H260198 5.304 8.480 0.496 0.4111 1.8714 -1.5653 34542TIP3 OH260199 10.541 4.605 13.242 0.1490 0.4028 0.6827 34542TIP3 H160200 10.468 4.652 13.201 -0.6546 -0.9957 0.4326 34542TIP3 H260201 10.611 4.608 13.177 -0.5766 -0.4312 -0.1636 34543TIP3 OH260202 0.216 9.185 2.140 0.2865 0.4987 -0.4883 34543TIP3 H160203 0.175 9.138 2.212 0.5728 0.0464 -0.6207 34543TIP3 H260204 0.262 9.118 2.089 3.1025 1.2292 0.8965 34544TIP3 OH260205 2.361 3.562 10.051 -0.0382 -0.3783 0.0663 34544TIP3 H160206 2.316 3.494 10.102 -1.3730 -0.7751 -1.5290 34544TIP3 H260207 2.448 3.567 10.089 0.1351 -3.0485 0.2288 34545TIP3 OH260208 9.014 2.763 2.077 -0.2328 0.7008 -0.0308 34545TIP3 H160209 8.962 2.813 2.140 -2.1758 0.1621 -1.0991 34545TIP3 H260210 8.968 2.775 1.993 -0.3606 -2.1611 -0.4891 34546TIP3 OH260211 0.777 8.692 9.575 0.0272 0.6478 -0.2047 34546TIP3 H160212 0.740 8.617 9.530 0.0595 0.9917 -0.8113 34546TIP3 H260213 0.717 8.764 9.556 0.4077 0.9542 -0.2762 34547TIP3 OH260214 2.052 5.574 1.579 -0.5269 0.1055 0.7554 34547TIP3 H160215 2.038 5.545 1.488 -0.0520 -0.9598 1.0021 34547TIP3 H260216 1.964 5.578 1.616 -0.6229 -1.0424 0.6919 34548TIP3 OH260217 8.875 1.267 11.443 0.4286 0.6158 -0.4665 34548TIP3 H160218 8.900 1.231 11.528 2.0747 -0.3477 -1.3026 34548TIP3 H260219 8.941 1.334 11.425 0.4630 0.3853 -1.2324 34549TIP3 OH260220 2.224 6.812 4.200 0.0600 -0.2965 0.0018 34549TIP3 H160221 2.151 6.783 4.255 0.6176 0.4868 1.1802 34549TIP3 H260222 2.284 6.737 4.199 -1.3719 -1.5177 -2.1858 34550TIP3 OH260223 6.151 9.385 0.628 0.1573 0.2142 0.2650 34550TIP3 H160224 6.104 9.391 0.545 0.2837 -1.0597 0.0908 34550TIP3 H260225 6.101 9.323 0.680 1.7361 -1.3911 -0.0256 34551TIP3 OH260226 9.478 1.609 0.467 -0.0198 -0.1129 0.7910 34551TIP3 H160227 9.470 1.545 0.396 1.1760 0.6936 -0.1090 34551TIP3 H260228 9.428 1.571 0.539 -0.5775 -1.3482 -0.2056 34552TIP3 OH260229 8.758 1.139 12.616 0.3028 0.3536 -0.3272 34552TIP3 H160230 8.840 1.101 12.584 0.3423 1.7455 -2.0207 34552TIP3 H260231 8.690 1.101 12.560 -0.1640 -0.2912 0.6413 34553TIP3 OH260232 1.167 0.698 2.645 -0.0014 0.7924 0.2348 34553TIP3 H160233 1.079 0.680 2.680 0.4125 0.0873 0.9548 34553TIP3 H260234 1.178 0.634 2.575 -0.9584 2.4168 -1.4899 34554TIP3 OH260235 8.357 5.724 9.461 0.3179 0.0226 0.5608 34554TIP3 H160236 8.388 5.780 9.532 0.5957 2.1044 -1.1281 34554TIP3 H260237 8.266 5.748 9.449 0.5633 0.4585 -0.4834 34555TIP3 OH260238 4.781 5.381 4.080 -0.4238 -0.3474 0.3136 34555TIP3 H160239 4.869 5.357 4.109 0.2860 1.1320 -0.5071 34555TIP3 H260240 4.750 5.442 4.147 -0.3145 0.0985 -0.0369 34556TIP3 OH260241 8.390 9.128 1.440 0.1578 -0.3464 0.2708 34556TIP3 H160242 8.355 9.197 1.497 1.3958 0.6632 -0.1448 34556TIP3 H260243 8.394 9.169 1.353 1.2093 -0.8344 0.0760 34557TIP3 OH260244 2.248 7.883 3.313 -0.0430 -0.6217 -0.1691 34557TIP3 H160245 2.193 7.807 3.329 -2.8389 0.7371 -2.4421 34557TIP3 H260246 2.269 7.879 3.220 1.8097 0.2023 0.1487 34558TIP3 OH260247 6.371 5.071 11.447 -0.0591 0.0299 -0.1018 34558TIP3 H160248 6.462 5.047 11.426 -0.0032 -1.0698 1.2366 34558TIP3 H260249 6.351 5.143 11.388 0.9280 -1.1604 -2.0103 34559TIP3 OH260250 1.249 2.737 3.903 -0.0490 0.9901 0.1262 34559TIP3 H160251 1.248 2.832 3.910 0.7609 1.0514 -0.4587 34559TIP3 H260252 1.311 2.719 3.832 -1.5159 0.1028 -0.9785 34560TIP3 OH260253 4.483 10.334 2.252 0.4642 0.2793 -0.1876 34560TIP3 H160254 4.534 10.281 2.314 -0.3181 -1.1525 -0.7183 34560TIP3 H260255 4.482 10.421 2.291 0.1372 -0.5215 1.7437 34561TIP3 OH260256 0.543 0.040 1.346 0.4633 1.0569 -0.1893 34561TIP3 H160257 0.460 0.047 1.299 -0.5073 -0.6031 1.1614 34561TIP3 H260258 0.581 -0.042 1.316 0.5737 0.7466 0.7682 34562TIP3 OH260259 8.991 11.335 0.892 -0.0730 -0.1524 -0.4341 34562TIP3 H160260 9.019 11.300 0.808 -0.0070 0.6134 -0.7402 34562TIP3 H260261 9.070 11.376 0.928 0.1378 -1.2333 0.4211 34563TIP3 OH260262 2.827 0.416 1.806 0.1759 0.2978 -0.1451 34563TIP3 H160263 2.825 0.503 1.766 -0.6547 0.1000 -0.5533 34563TIP3 H260264 2.739 0.405 1.843 0.0567 -0.6431 -0.6909 34564TIP3 OH260265 5.320 6.382 5.099 -0.3715 0.3512 -0.0882 34564TIP3 H160266 5.295 6.328 5.025 -0.7556 -1.0588 1.0226 34564TIP3 H260267 5.237 6.404 5.142 -0.1580 1.1682 -0.0805 34565TIP3 OH260268 4.910 4.689 1.992 -0.1756 -0.0388 0.2768 34565TIP3 H160269 4.828 4.738 1.983 -0.0870 0.0665 0.0164 34565TIP3 H260270 4.973 4.740 1.940 -0.6119 -1.6800 -2.0262 34566TIP3 OH260271 7.996 8.748 11.870 -0.0697 0.4980 -0.2294 34566TIP3 H160272 7.971 8.799 11.947 -0.3185 1.3361 -0.8512 34566TIP3 H260273 7.913 8.734 11.823 -0.2102 -1.5092 0.5111 34567TIP3 OH260274 5.272 -0.004 4.391 -0.2944 0.2088 0.1763 34567TIP3 H160275 5.242 0.087 4.393 0.0198 0.3763 -1.6706 34567TIP3 H260276 5.329 -0.011 4.468 -2.1345 0.8814 1.6816 34568TIP3 OH260277 9.771 1.633 11.768 0.1735 -0.0011 -0.5421 34568TIP3 H160278 9.843 1.679 11.811 0.0835 0.2714 -0.6774 34568TIP3 H260279 9.719 1.597 11.841 0.9088 -0.9437 -0.4568 34569TIP3 OH260280 2.814 7.421 0.745 0.7719 0.1279 0.1566 34569TIP3 H160281 2.799 7.379 0.660 -1.3884 1.6489 -0.2730 34569TIP3 H260282 2.847 7.508 0.723 2.0595 -0.1170 0.9758 34570TIP3 OH260283 8.618 10.321 3.150 0.4262 -0.3565 0.4272 34570TIP3 H160284 8.612 10.378 3.226 -0.0484 -0.4399 0.4572 34570TIP3 H260285 8.528 10.295 3.132 0.7054 -1.9173 1.0451 34571TIP3 OH260286 3.129 9.021 0.388 -0.5186 -0.3186 0.2501 34571TIP3 H160287 3.158 9.019 0.297 1.9630 -0.7980 0.9652 34571TIP3 H260288 3.077 8.941 0.398 -0.8886 -0.2149 -0.7567 34572TIP3 OH260289 7.296 4.345 12.230 -0.5142 0.1388 0.0521 34572TIP3 H160290 7.303 4.414 12.296 -0.6129 0.5016 -0.3148 34572TIP3 H260291 7.212 4.361 12.188 -0.5254 -0.1923 -0.0534 34573TIP3 OH260292 3.846 10.672 1.037 -0.1733 0.4327 -0.0989 34573TIP3 H160293 3.769 10.619 1.019 0.4108 -0.2302 -0.7295 34573TIP3 H260294 3.882 10.693 0.950 1.1544 -0.4991 0.1842 34574TIP3 OH260295 6.371 4.165 0.957 0.3385 0.3741 -0.5735 34574TIP3 H160296 6.371 4.126 1.045 -1.4454 -0.4525 -0.8883 34574TIP3 H260297 6.417 4.101 0.903 1.2735 0.7946 -0.2876 34575TIP3 OH260298 1.858 0.560 12.381 0.8374 -0.0749 0.2808 34575TIP3 H160299 1.862 0.500 12.306 0.8504 -0.7054 0.7790 34575TIP3 H260300 1.826 0.642 12.344 0.9104 -0.3595 -0.4316 34576TIP3 OH260301 6.372 6.337 8.950 0.1771 0.2015 0.4374 34576TIP3 H160302 6.442 6.286 8.989 0.0743 1.2200 2.0080 34576TIP3 H260303 6.305 6.272 8.928 1.0613 -0.6190 0.0876 34577TIP3 OH260304 11.187 6.736 3.825 0.1871 -0.3959 0.0984 34577TIP3 H160305 11.241 6.736 3.904 0.7216 -1.2430 -0.2566 34577TIP3 H260306 11.105 6.696 3.851 -0.4996 1.3457 0.7687 34578TIP3 OH260307 7.265 10.360 2.684 -0.0338 -0.3301 -0.3019 34578TIP3 H160308 7.236 10.293 2.622 -1.6707 -0.2393 0.3285 34578TIP3 H260309 7.227 10.442 2.651 0.6113 0.0266 -0.1756 34579TIP3 OH260310 11.191 0.181 2.930 0.3062 -0.1606 0.5112 34579TIP3 H160311 11.162 0.137 3.010 1.4231 -0.6269 0.6808 34579TIP3 H260312 11.183 0.115 2.861 0.8662 -0.2758 0.5488 34580TIP3 OH260313 6.396 0.714 0.441 -0.1755 -0.3118 -0.2870 34580TIP3 H160314 6.333 0.776 0.404 0.9670 0.0007 -1.7905 34580TIP3 H260315 6.435 0.761 0.515 -0.9550 -0.1226 0.0088 34581TIP3 OH260316 0.496 0.913 12.033 -0.2329 0.4559 -0.4252 34581TIP3 H160317 0.557 0.841 12.017 -2.1252 -1.2712 -0.2660 34581TIP3 H260318 0.484 0.954 11.947 1.0611 0.7857 -0.4671 34582TIP3 OH260319 4.889 7.956 1.956 0.2464 0.1590 0.6721 34582TIP3 H160320 4.877 7.918 1.869 2.0921 0.0772 0.4171 34582TIP3 H260321 4.962 8.017 1.946 0.1444 0.5430 2.0598 34583TIP3 OH260322 6.199 3.212 3.455 -0.3182 -0.0412 -0.3665 34583TIP3 H160323 6.156 3.282 3.503 0.7037 -0.4962 1.2880 34583TIP3 H260324 6.159 3.132 3.488 1.8052 -0.4972 1.3871 34584TIP3 OH260325 0.126 8.916 0.029 -0.0546 0.2376 -0.2260 34584TIP3 H160326 0.219 8.914 0.007 0.0891 0.9321 0.2706 34584TIP3 H260327 0.116 8.993 0.086 -1.1500 0.9272 -1.2795 34585TIP3 OH260328 4.044 6.257 12.888 0.4002 -0.1208 -0.4649 34585TIP3 H160329 3.962 6.303 12.909 -0.0221 -0.7176 -0.7888 34585TIP3 H260330 4.043 6.248 12.792 0.8418 -0.1399 -0.4713 34586TIP3 OH260331 11.572 3.636 11.933 -0.9483 -0.3416 0.0442 34586TIP3 H160332 11.489 3.615 11.974 -0.6314 0.2626 1.0224 34586TIP3 H260333 11.624 3.676 12.003 1.1876 -3.1714 0.2586 34587TIP3 OH260334 0.464 5.239 12.579 0.3082 0.0674 -0.7084 34587TIP3 H160335 0.425 5.314 12.534 2.0426 0.9416 -0.8058 34587TIP3 H260336 0.394 5.206 12.636 -0.6334 1.4289 -1.0435 34588TIP3 OH260337 0.061 4.606 4.448 0.1703 0.2686 0.1256 34588TIP3 H160338 -0.030 4.599 4.477 -0.3824 -0.3368 -1.6343 34588TIP3 H260339 0.099 4.674 4.504 -1.4538 0.7698 0.6657 34589TIP3 OH260340 3.605 1.547 1.553 -0.5028 0.1014 -0.4049 34589TIP3 H160341 3.611 1.617 1.488 0.9953 0.6385 0.2644 34589TIP3 H260342 3.628 1.590 1.636 0.1879 -1.1180 0.0641 34590TIP3 OH260343 10.101 3.653 11.774 0.2365 -0.7145 0.3921 34590TIP3 H160344 10.178 3.635 11.719 1.0178 -0.3380 1.3261 34590TIP3 H260345 10.137 3.698 11.850 -0.6066 -2.5278 1.9336 34591TIP3 OH260346 9.342 7.594 4.206 0.5538 -0.4202 0.3322 34591TIP3 H160347 9.250 7.606 4.227 0.1168 -1.7261 -0.6878 34591TIP3 H260348 9.388 7.658 4.261 -0.7983 -0.9328 2.1585 34592TIP3 OH260349 1.542 3.181 11.056 -0.9305 0.2031 -0.2835 34592TIP3 H160350 1.620 3.235 11.073 0.6804 -2.0603 0.0401 34592TIP3 H260351 1.568 3.126 10.981 -1.8245 -1.2640 0.4406 34593TIP3 OH260352 9.843 4.488 2.949 0.2969 0.3048 0.4114 34593TIP3 H160353 9.910 4.516 2.886 0.2200 0.3456 0.3465 34593TIP3 H260354 9.888 4.426 3.006 0.0716 -0.6231 -0.3968 34594TIP3 OH260355 1.080 3.430 11.636 0.2349 -0.0616 0.3786 34594TIP3 H160356 1.065 3.476 11.718 2.5067 -1.0676 1.4635 34594TIP3 H260357 1.156 3.474 11.597 1.4978 -1.8388 0.7021 34595TIP3 OH260358 5.615 4.029 12.486 -0.3956 -0.2974 -0.0056 34595TIP3 H160359 5.678 4.021 12.414 -0.5810 0.7051 -0.2967 34595TIP3 H260360 5.530 4.037 12.442 -0.4917 0.5262 0.3067 34596TIP3 OH260361 10.445 5.838 0.691 -0.3893 0.3028 -0.6360 34596TIP3 H160362 10.371 5.879 0.734 -0.6620 -0.6789 -0.1331 34596TIP3 H260363 10.412 5.752 0.663 0.5567 -0.1690 -0.3567 34597TIP3 OH260364 0.052 1.478 3.378 0.7283 0.0227 -0.2413 34597TIP3 H160365 0.004 1.400 3.350 -1.1340 0.5225 1.3476 34597TIP3 H260366 0.026 1.546 3.315 -2.5347 0.8497 1.7732 34598TIP3 OH260367 4.055 11.572 0.401 -1.0577 0.2663 0.1129 34598TIP3 H160368 4.011 11.654 0.424 -0.0475 1.5274 -2.1100 34598TIP3 H260369 4.064 11.575 0.306 -1.6488 -2.8218 -0.1629 34599TIP3 OH260370 1.815 3.408 2.167 -0.6708 0.7502 0.2575 34599TIP3 H160371 1.724 3.385 2.185 -1.0083 1.5429 -0.3503 34599TIP3 H260372 1.810 3.470 2.094 0.4232 0.0124 -0.4743 34600TIP3 OH260373 1.674 1.381 1.813 0.2749 -0.3060 -0.6035 34600TIP3 H160374 1.657 1.435 1.736 -1.4957 0.4637 0.2587 34600TIP3 H260375 1.615 1.416 1.880 0.7875 -1.8172 0.6991 34601TIP3 OH260376 0.800 11.249 3.395 -0.1010 -0.3941 -0.2544 34601TIP3 H160377 0.743 11.180 3.429 0.0972 -0.2883 0.2907 34601TIP3 H260378 0.758 11.331 3.420 1.0757 -0.2936 1.5540 34602TIP3 OH260379 5.603 11.164 0.637 0.0571 -0.2667 -0.4355 34602TIP3 H160380 5.662 11.238 0.654 -1.2321 0.4182 1.3810 34602TIP3 H260381 5.659 11.087 0.642 1.2012 0.5002 -1.0478 34603TIP3 OH260382 9.418 10.756 0.824 -0.3674 -0.5059 0.1148 34603TIP3 H160383 9.511 10.779 0.818 -0.3458 -0.4327 0.7222 34603TIP3 H260384 9.393 10.734 0.734 -0.0158 0.4444 -0.2250 34604TIP3 OH260385 0.674 3.101 3.969 0.5477 -0.4845 0.1784 34604TIP3 H160386 0.650 3.040 4.039 0.0578 -1.2912 -0.6683 34604TIP3 H260387 0.720 3.172 4.014 -1.2263 -0.1249 1.5443 34605TIP3 OH260388 6.430 2.764 0.523 0.3496 -0.2902 0.1877 34605TIP3 H160389 6.437 2.672 0.548 0.3337 -0.2651 0.2847 34605TIP3 H260390 6.518 2.786 0.492 1.0019 0.2667 2.2490 34606TIP3 OH260391 4.511 3.300 0.792 0.1954 -0.3052 -0.0858 34606TIP3 H160392 4.437 3.276 0.736 -0.2692 0.5090 0.1633 34606TIP3 H260393 4.524 3.224 0.850 0.2877 -0.9029 -0.8745 34607TIP3 OH260394 5.910 4.400 0.064 -0.1816 -0.3417 0.4942 34607TIP3 H160395 5.890 4.337 -0.005 -0.7990 1.9641 -1.5636 34607TIP3 H260396 6.002 4.423 0.050 0.2387 -1.1847 1.6537 34608TIP3 OH260397 2.845 5.532 3.265 -0.1129 0.5392 0.3761 34608TIP3 H160398 2.844 5.619 3.226 -0.0778 0.3153 -0.1380 34608TIP3 H260399 2.769 5.488 3.229 -0.2644 0.4290 0.8172 34609TIP3 OH260400 5.914 10.853 1.978 -0.5561 0.2902 -0.4069 34609TIP3 H160401 5.991 10.875 2.029 0.0088 -0.7699 -0.7676 34609TIP3 H260402 5.844 10.842 2.042 -1.1588 3.8781 -0.2284 34610TIP3 OH260403 8.076 9.750 3.851 -0.1163 0.3666 -0.1817 34610TIP3 H160404 8.065 9.819 3.786 0.9850 -1.2360 -2.1802 34610TIP3 H260405 8.113 9.676 3.802 2.0441 -0.5012 2.5131 34611TIP3 OH260406 2.714 4.208 3.466 0.1982 0.2926 -0.1941 34611TIP3 H160407 2.665 4.131 3.495 1.3125 -0.4452 -0.1932 34611TIP3 H260408 2.712 4.203 3.370 -1.2766 1.2953 -0.2430 34612TIP3 OH260409 3.335 2.736 3.708 0.3567 0.1350 -0.0928 34612TIP3 H160410 3.321 2.825 3.675 0.8894 0.2183 -0.1062 34612TIP3 H260411 3.268 2.724 3.775 -1.3942 -0.3955 -1.8521 34613TIP3 OH260412 3.504 6.277 1.502 -0.4453 -0.0375 -0.3886 34613TIP3 H160413 3.591 6.251 1.474 -0.4624 -0.4423 -0.0851 34613TIP3 H260414 3.519 6.351 1.561 -0.1883 -0.9274 0.7123 34614TIP3 OH260415 6.941 0.936 0.438 -0.0337 0.1371 0.0496 34614TIP3 H160416 6.974 0.997 0.372 0.2935 1.2726 1.2366 34614TIP3 H260417 6.915 0.991 0.511 1.4492 -1.2079 1.6754 34615TIP3 OH260418 7.447 2.174 4.435 -0.1036 -0.3903 0.5638 34615TIP3 H160419 7.447 2.110 4.364 -0.2271 0.3725 -0.1374 34615TIP3 H260420 7.379 2.144 4.495 0.8356 -1.7310 1.0128 34616TIP3 OH260421 1.904 4.696 11.653 -0.0093 0.0236 -0.4148 34616TIP3 H160422 1.988 4.718 11.612 1.5877 -1.3154 1.9110 34616TIP3 H260423 1.887 4.768 11.713 0.7518 -0.7708 0.8164 34617TIP3 OH260424 11.483 2.724 4.317 -0.8129 -0.0318 0.6283 34617TIP3 H160425 11.406 2.673 4.343 -1.7190 0.2836 -1.2543 34617TIP3 H260426 11.481 2.722 4.221 -0.2962 2.6538 0.4992 34618TIP3 OH260427 3.394 8.823 4.093 -0.2802 -0.1419 -0.5631 34618TIP3 H160428 3.328 8.809 4.161 0.5747 0.7755 0.4771 34618TIP3 H260429 3.371 8.760 4.025 -1.3575 -0.8501 0.4189 34619TIP3 OH260430 1.771 9.649 1.193 -0.6728 0.4478 -0.9120 34619TIP3 H160431 1.783 9.649 1.288 -0.7559 -0.5822 -0.8897 34619TIP3 H260432 1.723 9.729 1.175 0.7096 1.4670 -0.2711 34620TIP3 OH260433 5.602 11.036 9.927 0.2782 -0.5065 -0.2914 34620TIP3 H160434 5.522 10.985 9.921 0.3530 -0.5647 -0.8852 34620TIP3 H260435 5.666 10.986 9.876 1.2498 -1.4957 1.7856 34621TIP3 OH260436 4.742 5.467 2.982 0.0133 0.2516 0.2144 34621TIP3 H160437 4.678 5.441 2.916 0.8093 -1.4059 0.0330 34621TIP3 H260438 4.703 5.440 3.066 1.1746 -2.5359 -0.0274 34622TIP3 OH260439 3.958 5.185 3.660 0.4839 -0.2024 0.2229 34622TIP3 H160440 3.890 5.250 3.642 1.0192 0.1696 -0.5514 34622TIP3 H260441 3.911 5.103 3.672 0.0084 -0.4200 -2.5692 34623TIP3 OH260442 0.874 0.073 4.334 0.4807 0.1461 -0.5274 34623TIP3 H160443 0.815 0.039 4.401 1.8028 -1.7769 -0.2280 34623TIP3 H260444 0.824 0.066 4.252 0.2847 -1.6154 -0.3069 34624TIP3 OH260445 0.736 8.064 4.676 0.1016 -0.0692 -0.4888 34624TIP3 H160446 0.688 8.082 4.595 -1.7335 1.0432 0.7861 34624TIP3 H260447 0.812 8.123 4.672 0.6216 -0.7645 -1.8245 34625TIP3 OH260448 2.114 1.731 4.396 -0.1229 -0.1120 0.0158 34625TIP3 H160449 2.138 1.805 4.453 -1.6320 -1.6237 2.8046 34625TIP3 H260450 2.184 1.667 4.409 0.3340 0.1416 -1.1132 34626TIP3 OH260451 5.798 9.915 0.357 -0.5178 -0.1481 -0.0507 34626TIP3 H160452 5.871 9.914 0.418 -0.4824 0.8886 -0.0669 34626TIP3 H260453 5.834 9.951 0.276 -1.4153 2.1167 0.4747 34627TIP3 OH260454 1.821 5.700 4.493 -0.2547 -0.4282 0.0068 34627TIP3 H160455 1.851 5.757 4.563 0.8431 -0.4486 -0.4227 34627TIP3 H260456 1.854 5.741 4.413 -1.4580 -0.4212 -0.4950 34628TIP3 OH260457 1.310 2.572 11.194 -0.1471 0.1509 0.3372 34628TIP3 H160458 1.353 2.550 11.276 0.7279 -0.1432 -0.1799 34628TIP3 H260459 1.348 2.512 11.130 0.9050 1.8503 -0.7441 34629TIP3 OH260460 10.038 3.932 3.991 -0.0715 0.2338 -0.2927 34629TIP3 H160461 9.966 3.994 3.991 0.0673 0.4006 0.3234 34629TIP3 H260462 10.103 3.969 3.930 -0.6094 -0.0545 -1.0600 34630TIP3 OH260463 0.683 2.271 4.022 0.3163 -0.2882 0.2033 34630TIP3 H160464 0.598 2.232 4.043 1.7546 -2.7874 1.9118 34630TIP3 H260465 0.675 2.362 4.050 -1.2500 -0.9008 1.9870 34631TIP3 OH260466 11.094 2.375 3.109 0.1168 0.3624 -0.3427 34631TIP3 H160467 11.150 2.424 3.169 1.1008 0.9556 -1.7184 34631TIP3 H260468 11.129 2.286 3.111 -1.3493 -0.2399 1.7550 34632TIP3 OH260469 9.438 3.517 4.791 -1.0648 0.5328 0.3634 34632TIP3 H160470 9.522 3.559 4.776 -1.0552 1.6217 2.9603 34632TIP3 H260471 9.381 3.551 4.722 0.5378 -0.1908 -1.4043 34633TIP3 OH260472 7.504 1.063 3.438 -0.2243 0.4802 -0.4602 34633TIP3 H160473 7.521 1.157 3.435 1.1693 0.2434 -0.4493 34633TIP3 H260474 7.434 1.049 3.374 -0.4919 1.5164 -0.4095 34634TIP3 OH260475 1.932 8.991 3.974 0.1698 0.3014 -0.3396 34634TIP3 H160476 1.975 8.917 4.018 -0.4225 0.7151 1.0060 34634TIP3 H260477 1.956 8.982 3.882 1.6955 -0.4594 0.0985 34635TIP3 OH260478 1.717 3.172 8.774 -0.9776 -0.3629 -0.0871 34635TIP3 H160479 1.792 3.123 8.807 0.0817 1.8156 0.9108 34635TIP3 H260480 1.651 3.164 8.844 0.0524 1.4711 1.1865 34636TIP3 OH260481 10.962 7.073 3.930 0.0188 0.2159 0.2627 34636TIP3 H160482 10.926 7.020 4.001 -0.8946 1.0924 0.4823 34636TIP3 H260483 11.038 7.116 3.969 -0.6614 0.9386 0.8400 34637TIP3 OH260484 6.741 11.561 3.575 0.2303 0.2435 0.5660 34637TIP3 H160485 6.765 11.646 3.537 3.0611 -0.8545 -0.3106 34637TIP3 H260486 6.785 11.496 3.521 0.3330 -1.6775 2.7799 34638TIP3 OH260487 7.775 4.294 12.580 0.1509 0.2600 0.0291 34638TIP3 H160488 7.765 4.384 12.609 -0.4591 0.1474 0.1709 34638TIP3 H260489 7.841 4.257 12.639 0.0193 0.4663 0.3063 34639TIP3 OH260490 3.655 4.625 5.302 -0.5928 0.4857 -0.0019 34639TIP3 H160491 3.572 4.594 5.339 0.0591 0.2518 1.2862 34639TIP3 H260492 3.717 4.623 5.375 0.6384 0.3532 -1.0234 34640TIP3 OH260493 9.901 1.973 0.505 0.2064 -0.5289 0.3884 34640TIP3 H160494 9.856 1.963 0.589 1.4946 1.2790 1.3684 34640TIP3 H260495 9.846 2.033 0.455 1.4375 1.8029 1.6431 34641TIP3 OH260496 3.807 6.617 1.726 0.0428 -0.4647 0.5425 34641TIP3 H160497 3.875 6.638 1.789 0.5453 2.8150 -0.8824 34641TIP3 H260498 3.748 6.693 1.728 -0.8796 -1.0421 -1.6232 34642TIP3 OH260499 1.604 4.253 4.736 -0.5862 -0.1630 0.4921 34642TIP3 H160500 1.630 4.344 4.752 1.1847 -0.5786 0.1583 34642TIP3 H260501 1.609 4.211 4.822 -0.9151 -0.0721 0.5577 34643TIP3 OH260502 10.901 10.016 2.987 0.8705 0.6088 0.5412 34643TIP3 H160503 10.819 10.059 3.014 0.1645 -0.3724 0.0325 34643TIP3 H260504 10.876 9.965 2.910 2.4846 2.0986 -1.0531 34644TIP3 OH260505 0.994 10.614 12.411 0.2089 0.1958 -0.6018 34644TIP3 H160506 0.944 10.532 12.421 -0.1099 0.0373 -2.9346 34644TIP3 H260507 1.084 10.591 12.433 0.0387 -0.6884 -0.8051 34645TIP3 OH260508 11.054 7.622 2.493 0.5285 -0.1204 -0.3053 34645TIP3 H160509 10.997 7.583 2.560 -0.5011 2.0923 0.1888 34645TIP3 H260510 11.043 7.716 2.504 2.8874 0.3584 -1.4569 34646TIP3 OH260511 4.240 10.833 2.085 0.0044 -0.3108 0.1971 34646TIP3 H160512 4.166 10.830 2.147 0.8191 -0.6098 1.1959 34646TIP3 H260513 4.294 10.758 2.111 1.2330 0.5704 0.2301 34647TIP3 OH260514 1.501 2.926 5.051 -0.8450 0.5773 -0.2172 34647TIP3 H160515 1.550 2.981 4.990 -0.8158 0.7123 -0.0704 34647TIP3 H260516 1.412 2.923 5.014 -0.8467 0.7214 -0.2246 34648TIP3 OH260517 8.809 5.882 0.740 0.0492 -0.1428 -0.2333 34648TIP3 H160518 8.857 5.872 0.822 2.9274 -2.2366 -1.9663 34648TIP3 H260519 8.719 5.859 0.762 0.4421 0.6562 2.5598 34649TIP3 OH260520 8.923 9.434 3.904 -0.4744 0.1419 0.2994 34649TIP3 H160521 8.908 9.473 3.990 -0.7972 0.9440 -0.1161 34649TIP3 H260522 8.962 9.349 3.923 -0.3492 0.4006 1.2335 34650TIP3 OH260523 6.337 7.370 1.497 -0.1009 -0.0858 -0.3561 34650TIP3 H160524 6.277 7.443 1.510 0.3680 0.0660 1.1974 34650TIP3 H260525 6.422 7.403 1.527 -0.1245 -1.5909 1.5960 34651TIP3 OH260526 2.241 10.013 1.882 -0.5419 -0.3530 0.4026 34651TIP3 H160527 2.264 9.923 1.858 -1.2110 -0.4798 0.2080 34651TIP3 H260528 2.148 10.009 1.903 -0.2332 -0.0237 1.9619 34652TIP3 OH260529 2.855 11.265 12.829 -0.0655 -0.2762 0.4917 34652TIP3 H160530 2.847 11.173 12.803 -0.7622 -0.0582 -0.1061 34652TIP3 H260531 2.927 11.299 12.776 -1.4698 0.1647 -1.2370 34653TIP3 OH260532 1.214 11.620 3.259 0.1976 -0.2757 0.2833 34653TIP3 H160533 1.210 11.625 3.164 -0.5583 -0.6929 0.2858 34653TIP3 H260534 1.147 11.556 3.283 0.8606 -0.7075 1.0490 34654TIP3 OH260535 3.606 2.853 1.116 0.3072 -0.1386 -0.1898 34654TIP3 H160536 3.516 2.868 1.141 0.2853 -0.8250 0.1566 34654TIP3 H260537 3.607 2.868 1.021 -0.4120 -1.2083 -0.3792 34655TIP3 OH260538 7.656 1.827 4.447 -0.3187 0.3793 -0.2299 34655TIP3 H160539 7.695 1.740 4.436 -0.6590 0.2180 -0.1723 34655TIP3 H260540 7.646 1.837 4.541 0.3790 0.7768 -0.1926 34656TIP3 OH260541 8.250 3.960 4.170 -0.1668 0.4939 0.2928 34656TIP3 H160542 8.169 3.918 4.199 0.4777 -0.6986 0.4549 34656TIP3 H260543 8.241 3.968 4.075 0.1351 -1.0408 0.1152 34657TIP3 OH260544 0.657 2.917 2.333 -0.0272 0.6326 0.7026 34657TIP3 H160545 0.656 2.843 2.394 1.5504 0.2914 0.3690 34657TIP3 H260546 0.702 2.883 2.256 -1.4315 1.2492 -0.4327 34658TIP3 OH260547 7.551 11.020 8.855 -0.0419 -0.3664 -0.0138 34658TIP3 H160548 7.604 11.099 8.859 1.1305 -1.1364 0.2326 34658TIP3 H260549 7.489 11.036 8.784 -0.3121 1.0505 0.5156 34659TIP3 OH260550 6.382 9.937 1.320 -0.1867 0.5901 0.4046 34659TIP3 H160551 6.300 9.926 1.270 -0.7450 0.7562 1.2615 34659TIP3 H260552 6.450 9.940 1.253 -0.8021 -0.2971 -0.2862 34660TIP3 OH260553 9.375 11.229 10.663 0.0981 -0.2938 -0.5330 34660TIP3 H160554 9.319 11.152 10.658 -0.5108 0.0936 0.1990 34660TIP3 H260555 9.356 11.267 10.748 -1.6309 2.2100 -1.9296 34661TIP3 OH260556 0.364 4.444 2.255 0.4248 -0.1310 0.1926 34661TIP3 H160557 0.357 4.374 2.190 0.5900 0.1335 -0.1129 34661TIP3 H260558 0.441 4.420 2.308 0.4445 -0.2118 0.1274 34662TIP3 OH260559 9.128 10.548 0.543 -0.0397 -0.0675 0.6051 34662TIP3 H160560 9.061 10.549 0.474 -0.4252 -1.4006 0.9457 34662TIP3 H260561 9.104 10.621 0.601 -0.6816 0.0092 0.2474 34663TIP3 OH260562 6.416 6.889 4.652 0.4124 -0.1513 -0.3233 34663TIP3 H160563 6.388 6.801 4.628 1.0238 -0.5217 0.2748 34663TIP3 H260564 6.475 6.876 4.726 -0.7177 0.8665 0.8109 34664TIP3 OH260565 0.624 4.116 3.717 -0.3587 -0.2738 0.7689 34664TIP3 H160566 0.533 4.142 3.728 -0.1452 1.2244 -0.5402 34664TIP3 H260567 0.643 4.060 3.792 -1.7399 1.1067 2.2079 34665TIP3 OH260568 6.053 2.102 4.899 0.2797 0.3945 0.2687 34665TIP3 H160569 6.115 2.035 4.925 -0.4744 -0.2386 0.4770 34665TIP3 H260570 5.985 2.100 4.966 -1.0839 -0.4363 -1.0709 34666TIP3 OH260571 2.830 3.110 11.692 0.6070 -0.4969 0.4502 34666TIP3 H160572 2.859 3.028 11.652 -1.6119 -1.1162 -0.0433 34666TIP3 H260573 2.765 3.083 11.757 -0.4753 0.8672 -0.0241 34667TIP3 OH260574 5.359 5.374 0.125 0.5154 -0.1496 -0.4085 34667TIP3 H160575 5.293 5.315 0.090 0.2202 -0.0691 0.0088 34667TIP3 H260576 5.310 5.444 0.167 0.8480 0.9827 -1.8176 34668TIP3 OH260577 3.108 4.675 0.945 0.0581 0.0666 -0.2371 34668TIP3 H160578 3.097 4.583 0.920 0.6030 0.4377 -2.0711 34668TIP3 H260579 3.146 4.716 0.867 -1.9062 2.2520 -0.1699 34669TIP3 OH260580 4.564 3.727 2.824 0.1146 0.2603 -0.2846 34669TIP3 H160581 4.567 3.689 2.912 -2.5370 0.2461 -0.1180 34669TIP3 H260582 4.565 3.652 2.765 3.2958 0.2897 -0.4515 34670TIP3 OH260583 3.546 4.514 4.983 0.6466 0.9576 0.6057 34670TIP3 H160584 3.478 4.565 5.028 -1.3955 -0.7084 -0.4138 34670TIP3 H260585 3.539 4.426 5.020 0.2876 0.0539 -1.4620 34671TIP3 OH260586 0.103 8.837 1.474 -0.6416 -0.2427 0.6013 34671TIP3 H160587 0.193 8.868 1.487 -0.5608 -0.7153 1.2256 34671TIP3 H260588 0.072 8.818 1.562 -1.3469 -0.1253 0.3828 34672TIP3 OH260589 8.753 1.349 13.398 -0.5192 0.1135 0.3627 34672TIP3 H160590 8.841 1.384 13.415 -0.8054 1.2141 -0.3763 34672TIP3 H260591 8.723 1.320 13.484 0.5610 -0.2652 0.6299 34673TIP3 OH260592 5.191 7.447 2.558 0.1942 0.5919 0.0621 34673TIP3 H160593 5.127 7.418 2.623 -0.3906 1.4871 -0.0977 34673TIP3 H260594 5.180 7.542 2.555 2.2921 0.9158 0.8390 34674TIP3 OH260595 6.497 2.087 13.034 -0.0721 0.1371 0.4258 34674TIP3 H160596 6.417 2.136 13.017 1.1017 1.8137 -0.4387 34674TIP3 H260597 6.565 2.153 13.042 0.9338 -1.0574 3.3672 34675TIP3 OH260598 4.667 2.470 1.859 -0.3918 0.6868 -0.1868 34675TIP3 H160599 4.701 2.519 1.784 0.3455 -0.5142 -0.6567 34675TIP3 H260600 4.745 2.445 1.909 -0.8531 1.1499 0.8017 34676TIP3 OH260601 1.515 5.934 13.493 -0.4428 -0.5973 -0.0352 34676TIP3 H160602 1.516 6.028 13.511 0.1264 -0.5798 -0.1552 34676TIP3 H260603 1.570 5.896 13.562 -1.0377 -0.8998 0.2888 34677TIP3 OH260604 10.452 5.493 11.175 -0.1208 -0.2653 0.1363 34677TIP3 H160605 10.529 5.437 11.186 0.1014 -0.2311 -1.0878 34677TIP3 H260606 10.482 5.581 11.197 0.6087 -0.0142 -1.7435 34678TIP3 OH260607 0.403 3.124 1.469 0.3339 -0.2973 0.5896 34678TIP3 H160608 0.445 3.197 1.514 -0.1594 -0.1062 0.7554 34678TIP3 H260609 0.459 3.106 1.393 0.3902 0.3478 0.4692 34679TIP3 OH260610 7.173 11.385 1.573 -0.2253 -0.1069 -0.8990 34679TIP3 H160611 7.239 11.364 1.639 0.8703 0.7207 -1.7102 34679TIP3 H260612 7.223 11.409 1.495 -1.4824 0.8480 -1.4398 34680TIP3 OH260613 3.668 3.688 4.303 0.5499 -0.2419 1.3532 34680TIP3 H160614 3.668 3.781 4.283 -0.5100 -0.4172 0.4435 34680TIP3 H260615 3.586 3.674 4.351 0.1281 -0.9037 0.4544 34681TIP3 OH260616 3.139 0.891 11.154 0.1749 -0.3749 -0.0423 34681TIP3 H160617 3.185 0.969 11.123 2.2144 -1.4639 0.1036 34681TIP3 H260618 3.196 0.854 11.221 -1.9098 -0.7069 1.6456 34682TIP3 OH260619 6.942 1.871 3.581 -0.2619 -0.2859 0.4993 34682TIP3 H160620 6.996 1.906 3.652 0.0565 -0.4743 0.3534 34682TIP3 H260621 6.941 1.777 3.596 0.5486 -0.4239 -0.2509 34683TIP3 OH260622 6.981 8.736 0.154 0.6170 -0.0938 0.1129 34683TIP3 H160623 6.940 8.817 0.183 0.2954 1.1445 -3.3438 34683TIP3 H260624 6.911 8.671 0.157 0.5816 -0.0312 1.7783 34684TIP3 OH260625 8.309 5.142 3.158 -0.8542 -0.4316 0.7120 34684TIP3 H160626 8.279 5.177 3.242 -2.1966 -1.2201 0.5899 34684TIP3 H260627 8.316 5.219 3.102 -0.8628 -0.0089 1.2761 34685TIP3 OH260628 10.893 6.642 12.565 0.3049 0.1153 -0.2033 34685TIP3 H160629 10.866 6.732 12.587 0.8497 -0.0629 1.2514 34685TIP3 H260630 10.890 6.640 12.469 0.4341 1.7330 -0.2724 34686TIP3 OH260631 6.875 4.393 3.614 0.2432 0.2857 -0.5398 34686TIP3 H160632 6.920 4.320 3.572 1.1978 -0.1607 1.1639 34686TIP3 H260633 6.788 4.358 3.637 0.0958 0.2178 -1.1759 34687TIP3 OH260634 2.639 7.443 3.097 0.6803 0.2355 -0.2999 34687TIP3 H160635 2.570 7.380 3.116 0.2763 0.4498 -1.0336 34687TIP3 H260636 2.657 7.486 3.181 1.0944 -0.9741 0.2635 34688TIP3 OH260637 4.378 6.354 4.790 -0.2911 -0.6841 0.2997 34688TIP3 H160638 4.457 6.409 4.789 0.7267 -2.0601 -1.1512 34688TIP3 H260639 4.308 6.414 4.814 1.0346 0.8350 0.5994 34689TIP3 OH260640 2.261 9.603 4.203 -0.4282 0.4647 -0.6478 34689TIP3 H160641 2.174 9.577 4.171 -0.0624 -0.1085 -1.1817 34689TIP3 H260642 2.245 9.686 4.249 -1.4045 -0.0721 0.0259 34690TIP3 OH260643 3.306 1.932 9.666 -0.3985 0.0378 -0.2780 34690TIP3 H160644 3.306 1.858 9.605 -2.0348 -0.5159 0.3399 34690TIP3 H260645 3.394 1.969 9.660 0.6506 -2.3031 -0.1824 34691TIP3 OH260646 3.047 11.046 0.378 0.1254 -0.0945 0.4206 34691TIP3 H160647 3.000 10.965 0.355 0.1526 0.2048 -0.7517 34691TIP3 H260648 3.052 11.095 0.295 0.4106 0.9554 1.0469 34692TIP3 OH260649 3.829 0.416 4.035 0.2159 0.2072 -0.2973 34692TIP3 H160650 3.875 0.458 4.107 0.5092 -0.0355 -0.3432 34692TIP3 H260651 3.767 0.482 4.004 0.9827 0.7718 -0.6552 34693TIP3 OH260652 7.988 2.175 3.686 -0.0172 0.3961 0.3635 34693TIP3 H160653 7.959 2.084 3.673 1.4179 -0.0798 0.2326 34693TIP3 H260654 8.000 2.183 3.781 1.7368 -0.2210 0.2415 34694TIP3 OH260655 5.793 1.014 10.329 0.1591 0.4563 0.2702 34694TIP3 H160656 5.701 0.993 10.310 0.2832 0.0992 0.0604 34694TIP3 H260657 5.802 1.106 10.304 -0.5601 0.9850 1.7913 34695TIP3 OH260658 0.918 7.138 2.854 0.1846 0.3865 -0.1432 34695TIP3 H160659 0.870 7.060 2.827 0.3013 0.0599 0.5880 34695TIP3 H260660 0.939 7.182 2.771 1.5966 -1.2255 -0.6949 34696TIP3 OH260661 3.142 11.204 9.697 0.2645 -0.1586 -0.7058 34696TIP3 H160662 3.129 11.185 9.604 0.6279 -1.9680 -0.4220 34696TIP3 H260663 3.102 11.130 9.742 -0.2227 0.8805 0.6069 34697TIP3 OH260664 3.351 8.233 10.201 0.2151 -0.0499 -0.6337 34697TIP3 H160665 3.262 8.205 10.223 -1.2352 2.1604 -3.0905 34697TIP3 H260666 3.382 8.278 10.279 -1.3269 0.1674 -0.1058 34698TIP3 OH260667 0.687 3.164 8.770 0.1668 0.2514 0.1929 34698TIP3 H160668 0.599 3.141 8.739 -0.3759 1.5205 0.7064 34698TIP3 H260669 0.697 3.256 8.746 2.1468 -0.3539 -1.5855 34699TIP3 OH260670 5.680 9.558 11.915 -0.0287 0.5083 0.0887 34699TIP3 H160671 5.598 9.536 11.870 0.3409 -0.9724 0.0726 34699TIP3 H260672 5.735 9.596 11.846 0.0346 -0.4587 -0.4204 34700TIP3 OH260673 7.052 0.896 0.846 0.2686 0.0540 -0.0973 34700TIP3 H160674 7.036 0.951 0.923 -0.9569 1.4189 -1.2662 34700TIP3 H260675 7.088 0.956 0.781 -0.0852 -0.7433 -1.0528 34701TIP3 OH260676 6.167 2.625 3.979 0.1077 0.1269 -0.3255 34701TIP3 H160677 6.200 2.563 3.914 -2.3850 0.7586 -2.3633 34701TIP3 H260678 6.160 2.708 3.932 -0.4121 0.9769 1.1872 34702TIP3 OH260679 5.617 9.716 0.483 -0.3186 -0.0744 0.4497 34702TIP3 H160680 5.636 9.788 0.423 -0.5937 0.9157 1.5147 34702TIP3 H260681 5.692 9.657 0.475 -0.6875 -0.3439 -1.3814 34703TIP3 OH260682 8.925 3.849 3.909 -0.0087 0.2125 -0.5517 34703TIP3 H160683 8.872 3.812 3.839 -2.8977 0.6267 1.2174 34703TIP3 H260684 8.886 3.814 3.989 1.9186 1.2695 0.9389 34704TIP3 OH260685 10.724 1.557 4.006 -0.1162 -0.2461 0.2351 34704TIP3 H160686 10.683 1.523 4.085 -1.0937 1.5446 0.5435 34704TIP3 H260687 10.750 1.646 4.029 -0.5574 0.3642 -1.4993 34705TIP3 OH260688 9.936 0.741 12.968 0.4485 -0.1908 0.1329 34705TIP3 H160689 10.028 0.767 12.957 0.0882 0.7027 -0.9021 34705TIP3 H260690 9.897 0.814 13.016 -0.1779 0.4147 -1.2573 34706TIP3 OH260691 5.531 4.593 9.452 -0.0226 -0.3651 0.2488 34706TIP3 H160692 5.525 4.633 9.365 0.6635 -0.1233 0.3093 34706TIP3 H260693 5.442 4.598 9.487 0.0631 1.2503 0.3115 34707TIP3 OH260694 1.638 3.220 11.400 0.0985 0.5663 0.2633 34707TIP3 H160695 1.720 3.173 11.416 0.4341 1.1359 0.2676 34707TIP3 H260696 1.585 3.160 11.347 0.6355 0.3007 0.0202 34708TIP3 OH260697 9.859 3.918 0.072 0.4270 0.5664 0.5186 34708TIP3 H160698 9.948 3.884 0.060 0.3417 0.7654 -0.8744 34708TIP3 H260699 9.868 4.013 0.063 0.5934 0.9924 3.9459 34709TIP3 OH260700 3.644 7.304 3.851 -0.1776 -0.1149 0.2780 34709TIP3 H160701 3.639 7.289 3.945 -2.3296 -1.7835 -0.0275 34709TIP3 H260702 3.723 7.257 3.823 0.6045 0.5858 1.2182 34710TIP3 OH260703 10.400 1.628 4.144 -0.2889 0.2069 0.2595 34710TIP3 H160704 10.353 1.712 4.149 0.4354 0.6029 0.6150 34710TIP3 H260705 10.474 1.639 4.203 0.3278 -0.3596 -0.3989 34711TIP3 OH260706 6.747 2.804 2.115 -0.0757 -0.1851 0.7216 34711TIP3 H160707 6.814 2.824 2.050 -0.5902 1.0175 0.5303 34711TIP3 H260708 6.670 2.853 2.086 -1.2935 -2.0765 0.5447 34712TIP3 OH260709 5.489 8.167 9.624 -0.6647 -0.0553 0.6043 34712TIP3 H160710 5.428 8.136 9.557 2.0968 -1.5511 -1.4411 34712TIP3 H260711 5.436 8.176 9.702 -3.3586 -1.9970 -0.8261 34713TIP3 OH260712 3.166 6.489 10.310 0.2795 0.0327 -0.1506 34713TIP3 H160713 3.228 6.474 10.381 0.9017 -2.0000 -1.0298 34713TIP3 H260714 3.220 6.519 10.237 -0.0404 0.0420 -0.3844 34714TIP3 OH260715 8.310 10.692 0.051 0.1191 0.7611 -0.6230 34714TIP3 H160716 8.270 10.710 0.136 0.8270 -3.1808 0.8140 34714TIP3 H260717 8.404 10.706 0.066 0.6562 -2.8225 0.4600 34715TIP3 OH260718 9.194 4.285 4.005 -0.1118 -0.1882 0.0092 34715TIP3 H160719 9.159 4.211 3.956 -0.3603 0.4416 -0.7939 34715TIP3 H260720 9.285 4.262 4.022 -0.7586 -1.6696 1.7766 34716TIP3 OH260721 9.361 3.153 3.797 0.3319 0.0101 -0.1800 34716TIP3 H160722 9.429 3.088 3.779 1.4549 1.5736 -2.0389 34716TIP3 H260723 9.350 3.200 3.714 0.5327 3.0149 1.3366 34717TIP3 OH260724 6.498 0.040 8.872 -0.5709 0.1432 -0.1611 34717TIP3 H160725 6.552 0.041 8.793 0.2565 -0.1639 0.3769 34717TIP3 H260726 6.561 0.022 8.943 -1.4079 -0.3671 0.4674 34718TIP3 OH260727 1.391 5.350 8.970 0.4012 0.4613 -0.1793 34718TIP3 H160728 1.308 5.354 9.018 -0.6544 1.1518 -1.9867 34718TIP3 H260729 1.458 5.364 9.038 -0.9227 -0.1046 1.3157 34719TIP3 OH260730 6.496 9.036 13.221 0.2264 0.3347 0.2665 34719TIP3 H160731 6.450 9.119 13.234 -1.8619 -0.9175 1.5876 34719TIP3 H260732 6.501 9.026 13.126 -0.0934 1.6430 0.0886 34720TIP3 OH260733 4.975 8.239 3.034 -0.1826 0.0010 0.2736 34720TIP3 H160734 4.907 8.239 2.967 -1.5827 -0.1130 1.6427 34720TIP3 H260735 4.942 8.181 3.103 3.0739 -3.4252 -0.6919 34721TIP3 OH260736 3.573 0.707 13.329 -0.2585 -0.5821 0.9117 34721TIP3 H160737 3.669 0.703 13.335 -0.3277 -3.5081 1.6283 34721TIP3 H260738 3.556 0.761 13.253 2.0642 -1.9144 -0.6878 34722TIP3 OH260739 7.449 3.931 2.010 0.7648 -0.0059 -0.0587 34722TIP3 H160740 7.373 3.989 2.000 0.8592 0.3046 0.8924 34722TIP3 H260741 7.459 3.889 1.925 -0.1715 0.3231 -0.3417 34723TIP3 OH260742 6.494 6.390 1.164 0.5322 -0.4245 -1.0874 34723TIP3 H160743 6.406 6.398 1.127 0.6985 -1.0825 -1.6637 34723TIP3 H260744 6.540 6.331 1.103 1.5161 0.2849 -1.0564 34724TIP3 OH260745 5.369 5.646 0.504 0.0315 0.0465 -0.5162 34724TIP3 H160746 5.402 5.561 0.535 -0.3265 -0.3362 -1.1404 34724TIP3 H260747 5.435 5.709 0.530 -1.1694 0.1083 2.8464 34725TIP3 OH260748 6.905 5.765 3.761 -0.0751 0.0055 -0.1490 34725TIP3 H160749 6.921 5.672 3.775 0.6215 0.2434 0.7315 34725TIP3 H260750 6.991 5.802 3.744 -0.1757 0.6896 0.7856 34726TIP3 OH260751 11.349 4.864 1.373 0.5495 -0.0459 0.2608 34726TIP3 H160752 11.345 4.938 1.312 -0.3980 -0.6051 -0.3701 34726TIP3 H260753 11.300 4.894 1.450 -0.9582 -0.4652 -0.5061 34727TIP3 OH260754 8.879 3.456 4.211 -0.4208 0.3561 -0.4050 34727TIP3 H160755 8.840 3.499 4.288 0.2883 2.0367 -0.9539 34727TIP3 H260756 8.929 3.524 4.167 1.6424 -1.2748 -0.7693 34728TIP3 OH260757 6.792 5.825 5.530 -0.4231 -0.5421 -0.4059 34728TIP3 H160758 6.855 5.843 5.461 0.9717 2.5945 1.4626 34728TIP3 H260759 6.823 5.744 5.571 -0.9520 -2.1428 -2.9090 34729TIP3 OH260760 6.535 11.164 3.762 -0.3357 -0.5166 0.4887 34729TIP3 H160761 6.606 11.103 3.782 -1.4034 -2.3871 -1.0584 34729TIP3 H260762 6.467 11.144 3.826 -0.0866 0.1956 0.9888 34730TIP3 OH260763 4.169 4.760 13.176 0.2866 0.4469 -0.5023 34730TIP3 H160764 4.108 4.779 13.105 0.0524 1.9977 0.0590 34730TIP3 H260765 4.256 4.776 13.139 0.2955 -0.5579 -0.9474 34731TIP3 OH260766 8.392 9.328 2.902 -0.1543 1.5046 -0.3311 34731TIP3 H160767 8.406 9.400 2.840 0.4337 1.2178 -0.5377 34731TIP3 H260768 8.308 9.291 2.877 1.0920 -0.0788 -2.4644 34732TIP3 OH260769 4.633 9.339 11.232 -0.8130 0.7785 -0.1973 34732TIP3 H160770 4.697 9.276 11.199 0.0658 2.5118 -2.0648 34732TIP3 H260771 4.618 9.398 11.158 -3.2866 1.4548 0.7565 34733TIP3 OH260772 3.696 5.776 2.764 0.8179 0.5148 -1.0574 34733TIP3 H160773 3.746 5.857 2.758 0.2286 0.8114 -2.4479 34733TIP3 H260774 3.605 5.803 2.756 0.3012 0.0478 1.9884 34734TIP3 OH260775 5.817 7.057 1.227 -0.0794 -0.3118 0.0648 34734TIP3 H160776 5.857 7.035 1.310 0.7469 1.9043 0.3339 34734TIP3 H260777 5.747 7.119 1.249 0.5805 0.8315 -0.9005 34735TIP3 OH260778 10.761 1.392 3.688 -0.1039 0.2869 0.0751 34735TIP3 H160779 10.665 1.383 3.690 -0.0114 -2.1131 -1.9745 34735TIP3 H260780 10.793 1.323 3.746 0.3967 0.0981 -0.4190 34736TIP3 OH260781 2.028 5.126 3.436 -0.4019 0.5102 -0.2699 34736TIP3 H160782 2.027 5.084 3.350 -2.9159 0.0484 -0.0686 34736TIP3 H260783 2.103 5.086 3.481 -1.1382 -1.8479 -0.9974 34737TIP3 OH260784 4.170 2.617 2.861 -0.2484 0.5445 0.0224 34737TIP3 H160785 4.207 2.550 2.802 -0.8585 0.8252 -0.6928 34737TIP3 H260786 4.199 2.590 2.948 0.5893 0.0604 -0.3914 34738TIP3 OH260787 6.270 4.315 12.744 -0.2529 0.2035 0.4367 34738TIP3 H160788 6.306 4.258 12.812 -0.6307 -1.9643 -1.1064 34738TIP3 H260789 6.194 4.356 12.786 0.3651 0.0607 1.7654 34739TIP3 OH260790 0.141 6.410 2.816 -0.1196 0.2543 -0.1433 34739TIP3 H160791 0.162 6.378 2.903 1.7944 0.5452 -0.4434 34739TIP3 H260792 0.052 6.381 2.800 0.3827 -2.0707 0.8722 34740TIP3 OH260793 9.338 6.051 13.258 0.5883 0.1949 -0.5830 34740TIP3 H160794 9.347 6.123 13.196 -1.9872 0.6556 -0.5096 34740TIP3 H260795 9.305 6.092 13.338 -0.0101 -0.9461 -0.2218 34741TIP3 OH260796 6.780 5.162 3.151 0.5054 0.1834 0.5342 34741TIP3 H160797 6.703 5.204 3.190 0.0476 0.2998 -0.4810 34741TIP3 H260798 6.845 5.232 3.145 -0.1180 0.6852 -0.7785 34742TIP3 OH260799 6.540 9.282 2.156 -0.5610 -0.0409 0.0150 34742TIP3 H160800 6.611 9.323 2.206 1.6546 -0.2858 -2.7296 34742TIP3 H260801 6.500 9.220 2.218 0.9214 0.8321 1.9563 34743TIP3 OH260802 0.762 3.759 11.381 -0.2475 -0.1561 0.4224 34743TIP3 H160803 0.771 3.836 11.437 4.5615 1.4493 -1.9819 34743TIP3 H260804 0.785 3.685 11.437 0.5753 0.9037 1.5273 34744TIP3 OH260805 9.741 2.803 3.537 0.1139 -0.3377 -0.5151 34744TIP3 H160806 9.806 2.845 3.594 0.2378 0.4895 -1.2460 34744TIP3 H260807 9.790 2.778 3.459 -0.2569 -0.5738 -0.6724 34745TIP3 OH260808 7.267 7.529 3.659 -0.4553 -0.3909 0.1526 34745TIP3 H160809 7.328 7.457 3.643 0.2553 0.0343 0.8683 34745TIP3 H260810 7.210 7.497 3.729 -2.2657 -1.4782 -1.7013 34746TIP3 OH260811 1.199 3.620 11.107 0.4190 -0.3360 -0.3423 34746TIP3 H160812 1.211 3.532 11.073 -2.1210 -0.5727 -0.7962 34746TIP3 H260813 1.121 3.614 11.163 1.1190 1.2985 0.9167 34747TIP3 OH260814 11.427 6.010 2.664 0.3012 0.1569 0.4450 34747TIP3 H160815 11.413 6.067 2.740 -1.4737 -1.8568 1.7365 34747TIP3 H260816 11.411 5.921 2.697 1.0406 -0.9399 -1.9322 34748TIP3 OH260817 6.962 3.054 13.380 0.1872 -0.2502 -0.6363 34748TIP3 H160818 6.976 2.961 13.364 -2.0921 -0.8509 0.3427 34748TIP3 H260819 6.937 3.058 13.472 -1.1985 1.0959 -1.0283 34749TIP3 OH260820 11.110 4.677 5.242 -0.2056 1.2194 0.2810 34749TIP3 H160821 11.185 4.731 5.264 -0.0222 1.3844 -0.6806 34749TIP3 H260822 11.044 4.739 5.210 -0.1091 0.9284 -0.5198 34750TIP3 OH260823 11.016 10.588 3.982 -1.0739 -0.4108 -0.0230 34750TIP3 H160824 10.938 10.642 3.983 -0.7234 0.1224 -0.8597 34750TIP3 H260825 11.084 10.643 3.943 -0.0136 -0.5119 1.5620 34751TIP3 OH260826 4.168 1.579 1.015 -0.2741 -0.4959 0.3381 34751TIP3 H160827 4.156 1.575 0.920 0.0295 -2.3882 0.3541 34751TIP3 H260828 4.226 1.654 1.028 0.0873 -0.5102 -1.0212 34752TIP3 OH260829 1.446 9.011 4.067 0.3604 -0.0580 -0.6493 34752TIP3 H160830 1.397 8.979 4.143 -1.2166 0.1831 -1.5138 34752TIP3 H260831 1.536 8.981 4.082 -0.1039 -0.8091 0.8482 34753TIP3 OH260832 1.276 4.859 1.863 0.1878 -0.1706 0.0806 34753TIP3 H160833 1.197 4.914 1.866 -0.6254 -1.2785 -0.4010 34753TIP3 H260834 1.331 4.893 1.933 -1.3691 -0.3177 1.4372 34754TIP3 OH260835 7.492 6.256 0.340 -0.7317 0.2991 0.4606 34754TIP3 H160836 7.429 6.296 0.399 -0.8286 0.0992 0.4950 34754TIP3 H260837 7.534 6.329 0.296 0.8891 0.5855 2.3340 34755TIP3 OH260838 6.584 9.946 0.849 -0.0991 0.5370 -0.0079 34755TIP3 H160839 6.563 9.971 0.759 0.9816 3.0884 0.3742 34755TIP3 H260840 6.651 9.878 0.840 0.1981 0.9613 -1.1386 34756TIP3 OH260841 11.065 3.721 1.835 0.1888 -0.1405 0.2146 34756TIP3 H160842 11.151 3.691 1.865 0.1546 0.8758 1.3918 34756TIP3 H260843 11.084 3.783 1.765 0.3791 -0.4215 0.0135 34757TIP3 OH260844 4.655 3.247 12.187 -0.7536 -0.2824 0.5276 34757TIP3 H160845 4.739 3.202 12.194 -0.6309 0.0543 1.4213 34757TIP3 H260846 4.597 3.184 12.145 0.1155 -0.2611 -0.7533 34758TIP3 OH260847 8.816 0.365 1.469 -0.2106 -0.4711 0.4024 34758TIP3 H160848 8.793 0.294 1.529 -1.4614 -0.1850 0.2745 34758TIP3 H260849 8.737 0.382 1.419 0.1443 0.8285 0.2321 34759TIP3 OH260850 7.775 2.041 11.236 -0.3337 0.4158 -0.1599 34759TIP3 H160851 7.867 2.020 11.224 -1.0977 -2.5816 -1.8309 34759TIP3 H260852 7.768 2.133 11.211 2.4728 1.4318 2.2061 34760TIP3 OH260853 7.481 4.781 3.594 0.0905 0.0870 -0.0421 34760TIP3 H160854 7.455 4.761 3.684 -0.5730 -0.3254 -0.3207 34760TIP3 H260855 7.428 4.723 3.540 -0.0338 0.8325 -0.7388 34761TIP3 OH260856 4.984 5.927 3.539 0.7489 -0.0983 -0.2365 34761TIP3 H160857 4.890 5.922 3.522 1.0567 -0.3971 -2.0558 34761TIP3 H260858 4.997 5.881 3.622 -0.7271 0.2074 0.1860 34762TIP3 OH260859 5.823 3.641 2.845 -0.3201 0.0170 0.3195 34762TIP3 H160860 5.797 3.576 2.780 0.1936 0.1947 -0.0694 34762TIP3 H260861 5.918 3.631 2.852 -0.3023 0.3856 0.6264 34763TIP3 OH260862 9.503 4.698 3.533 0.7489 0.2481 -0.1159 34763TIP3 H160863 9.501 4.786 3.494 -0.1343 0.2913 0.0170 34763TIP3 H260864 9.469 4.641 3.464 -1.9144 0.4751 0.9264 34764TIP3 OH260865 1.475 5.481 1.757 -0.1281 -0.2910 0.0628 34764TIP3 H160866 1.549 5.518 1.708 -0.1161 0.0753 0.3557 34764TIP3 H260867 1.507 5.473 1.847 -0.3678 -0.3561 0.1420 34765TIP3 OH260868 9.664 11.023 9.431 -0.3401 -0.2009 0.2931 34765TIP3 H160869 9.600 11.051 9.497 -0.1826 -1.2630 0.9227 34765TIP3 H260870 9.705 11.105 9.401 -1.0579 0.3756 0.8390 34766TIP3 OH260871 11.452 9.608 12.619 0.3550 -0.1235 0.4413 34766TIP3 H160872 11.382 9.651 12.570 -1.7542 -2.3024 1.3222 34766TIP3 H260873 11.452 9.652 12.704 1.7200 1.3983 -0.2783 34767TIP3 OH260874 3.526 4.704 11.178 -0.2690 0.0248 0.0235 34767TIP3 H160875 3.507 4.623 11.131 0.4070 0.0407 -0.2949 34767TIP3 H260876 3.465 4.704 11.252 -0.2807 -0.7719 0.0228 34768TIP3 OH260877 9.737 10.735 3.566 -0.1847 0.0457 -0.1083 34768TIP3 H160878 9.661 10.686 3.535 -1.7741 2.4697 -0.3525 34768TIP3 H260879 9.721 10.748 3.659 1.6069 -2.1255 0.5842 34769TIP3 OH260880 4.533 10.422 3.742 -0.0745 0.2697 -0.5116 34769TIP3 H160881 4.604 10.476 3.708 0.1060 1.3159 1.3935 34769TIP3 H260882 4.457 10.480 3.744 -0.1039 0.2161 0.7154 34770TIP3 OH260883 5.460 5.332 1.409 -0.0506 -0.7249 0.4526 34770TIP3 H160884 5.397 5.366 1.346 -1.3274 -2.2845 0.8404 34770TIP3 H260885 5.544 5.338 1.364 -0.6441 0.0790 -0.6050 34771TIP3 OH260886 0.322 1.296 12.898 -0.3711 -0.0627 0.0839 34771TIP3 H160887 0.372 1.229 12.850 -0.3708 0.3889 -0.5536 34771TIP3 H260888 0.371 1.377 12.884 -1.0041 0.2887 -0.1085 34772TIP3 OH260889 10.116 0.073 3.942 -0.2021 0.2612 -0.3036 34772TIP3 H160890 10.116 -0.010 3.894 0.2982 0.8240 -1.3243 34772TIP3 H260891 10.027 0.106 3.934 -0.0245 0.5602 -1.2794 34773TIP3 OH260892 7.731 0.390 1.563 0.0629 -0.1025 0.0142 34773TIP3 H160893 7.652 0.411 1.513 1.7423 -0.6425 -3.1303 34773TIP3 H260894 7.706 0.314 1.615 -1.2449 -0.9865 -1.7765 34774TIP3 OH260895 7.741 5.071 4.317 0.3116 0.7303 0.5607 34774TIP3 H160896 7.835 5.067 4.300 0.5889 1.7362 1.7862 34774TIP3 H260897 7.722 4.989 4.363 0.6563 0.6925 0.6378 34775TIP3 OH260898 8.385 0.706 4.268 -0.7015 0.1979 -0.0191 34775TIP3 H160899 8.351 0.787 4.305 -0.9676 0.1342 -0.1238 34775TIP3 H260900 8.470 0.730 4.232 -1.1769 0.6422 -0.8803 34776TIP3 OH260901 2.045 8.511 0.440 0.0572 -0.0297 -0.4125 34776TIP3 H160902 2.066 8.430 0.393 -0.1770 -1.3416 1.6534 34776TIP3 H260903 2.120 8.526 0.497 -1.5863 -1.1724 2.2632 34777TIP3 OH260904 11.131 9.664 2.312 -0.4825 -0.9572 0.4375 34777TIP3 H160905 11.116 9.757 2.291 -1.1771 -1.0009 0.6992 34777TIP3 H260906 11.208 9.640 2.260 -0.5229 -0.3325 0.0735 34778TIP3 OH260907 8.444 8.371 2.352 -0.9568 -0.2866 0.0238 34778TIP3 H160908 8.508 8.345 2.286 -0.9431 -0.1005 -0.0337 34778TIP3 H260909 8.418 8.460 2.328 0.5776 0.5830 1.4469 34779TIP3 OH260910 6.329 7.451 3.938 -0.1735 0.0365 0.1807 34779TIP3 H160911 6.404 7.437 3.996 -1.2207 0.5987 1.7272 34779TIP3 H260912 6.281 7.368 3.943 0.7520 -0.6569 -1.5141 34780TIP3 OH260913 3.020 9.272 3.856 0.3816 -0.0121 -0.1927 34780TIP3 H160914 3.004 9.342 3.794 -1.7799 -0.5892 -0.3779 34780TIP3 H260915 2.973 9.299 3.935 2.3004 0.2666 0.9195 34781TIP3 OH260916 0.513 8.704 9.980 -0.3246 0.3727 0.4860 34781TIP3 H160917 0.433 8.701 9.926 -0.5362 0.7015 0.7762 34781TIP3 H260918 0.510 8.790 10.021 -0.2822 0.0406 1.2030 34782TIP3 OH260919 8.487 2.358 3.268 0.0928 -0.1130 0.2390 34782TIP3 H160920 8.407 2.392 3.309 1.1258 0.8449 1.5183 34782TIP3 H260921 8.482 2.264 3.282 -2.5463 -0.6388 -2.8735 34783TIP3 OH260922 4.253 8.885 11.156 -0.0021 -0.1345 0.3542 34783TIP3 H160923 4.166 8.876 11.116 0.0065 -1.7784 0.6382 34783TIP3 H260924 4.314 8.871 11.083 0.0066 -2.4882 0.7196 34784TIP3 OH260925 9.203 5.358 4.515 0.3727 0.2833 -0.1187 34784TIP3 H160926 9.129 5.403 4.556 1.4348 0.4657 1.7481 34784TIP3 H260927 9.206 5.272 4.557 0.5397 -0.1618 -1.0127 34785TIP3 OH260928 2.649 6.144 0.470 -0.2490 -0.7657 0.1155 34785TIP3 H160929 2.727 6.150 0.415 0.7465 0.0511 1.5169 34785TIP3 H260930 2.681 6.104 0.552 -1.3269 -0.5645 0.6482 34786TIP3 OH260931 10.550 10.059 0.979 0.8085 0.0178 -0.2521 34786TIP3 H160932 10.607 10.088 1.050 -0.6359 0.0213 0.9493 34786TIP3 H260933 10.567 9.965 0.971 -0.7372 -0.4876 1.7874 34787TIP3 OH260934 5.139 6.348 2.741 0.5440 -0.1776 0.2611 34787TIP3 H160935 5.233 6.340 2.753 0.4219 -1.8111 0.3577 34787TIP3 H260936 5.116 6.432 2.781 1.6511 -0.7306 2.1479 34788TIP3 OH260937 8.208 7.511 3.443 0.3822 0.1699 0.0122 34788TIP3 H160938 8.274 7.477 3.503 0.0557 1.5956 1.2315 34788TIP3 H260939 8.258 7.550 3.372 0.7804 -1.2125 -0.5034 34789TIP3 OH260940 10.346 3.414 1.881 0.7396 0.3830 0.1905 34789TIP3 H160941 10.299 3.460 1.811 1.4977 0.9738 0.0570 34789TIP3 H260942 10.330 3.467 1.959 1.7838 1.0093 -0.0042 34790TIP3 OH260943 5.531 9.967 4.830 0.1576 0.0502 -0.8773 34790TIP3 H160944 5.598 10.025 4.795 -0.9960 1.8757 -0.2184 34790TIP3 H260945 5.471 9.952 4.757 0.5385 -0.4208 -1.0891 34791TIP3 OH260946 0.069 10.498 0.501 -0.6291 -0.0869 0.4623 34791TIP3 H160947 0.059 10.443 0.578 2.6975 0.5803 1.5481 34791TIP3 H260948 0.010 10.572 0.515 -1.0972 -0.6691 1.6686 34792TIP3 OH260949 10.643 6.645 2.631 0.4292 0.1677 0.6112 34792TIP3 H160950 10.663 6.735 2.657 -0.2000 0.7564 -0.8648 34792TIP3 H260951 10.600 6.607 2.707 1.2108 0.9180 1.4576 34793TIP3 OH260952 1.197 7.771 11.825 -0.5811 -0.3601 0.1642 34793TIP3 H160953 1.189 7.858 11.862 2.1804 0.7531 -1.5264 34793TIP3 H260954 1.117 7.758 11.775 -1.2556 0.9750 0.8739 34794TIP3 OH260955 9.921 4.259 2.290 -0.2846 -0.4742 -0.2069 34794TIP3 H160956 10.002 4.257 2.341 -1.1475 1.0308 1.3248 34794TIP3 H260957 9.875 4.337 2.321 -1.9153 -0.7825 -1.6902 34795TIP3 OH260958 8.357 4.422 2.207 -0.3215 0.3084 0.0772 34795TIP3 H160959 8.397 4.471 2.135 0.2088 -0.9114 -0.4779 34795TIP3 H260960 8.264 4.418 2.184 -0.1701 -0.0002 -0.5060 34796TIP3 OH260961 1.811 4.099 1.026 -0.3772 -0.8008 -0.0010 34796TIP3 H160962 1.807 4.194 1.038 -0.3104 -0.8337 0.2851 34796TIP3 H260963 1.724 4.068 1.052 -0.8636 -0.6818 -1.3838 34797TIP3 OH260964 2.006 0.054 0.895 0.5310 0.7812 0.2460 34797TIP3 H160965 2.095 0.039 0.861 0.7376 2.3839 0.0073 34797TIP3 H260966 2.017 0.125 0.958 -0.7207 1.6774 -0.5135 34798TIP3 OH260967 7.090 7.342 1.886 0.1485 -0.0587 0.7599 34798TIP3 H160968 7.175 7.313 1.917 0.3143 1.0042 1.3656 34798TIP3 H260969 7.033 7.337 1.963 -0.1133 0.0566 0.5772 34799TIP3 OH260970 8.020 0.055 3.690 -0.1071 -0.8172 -0.2003 34799TIP3 H160971 8.025 0.077 3.783 -1.5007 -1.7371 0.1286 34799TIP3 H260972 8.090 -0.009 3.676 -0.0351 -0.8446 0.2707 34800TIP3 OH260973 4.205 3.293 13.567 0.1073 -0.0259 -0.0036 34800TIP3 H160974 4.289 3.250 13.547 0.4048 0.5421 0.0026 34800TIP3 H260975 4.192 3.354 13.494 -0.3627 -0.1953 -0.0647 34801TIP3 OH260976 1.543 2.684 3.030 -0.0105 -0.3239 -0.2267 34801TIP3 H160977 1.455 2.716 3.043 -0.0014 0.3330 -1.5623 34801TIP3 H260978 1.556 2.619 3.099 -1.5447 -0.4689 -0.0424 34802TIP3 OH260979 2.837 11.260 3.643 0.4809 0.0066 0.8866 34802TIP3 H160980 2.894 11.329 3.607 0.9078 -1.0139 -0.4902 34802TIP3 H260981 2.886 11.224 3.716 0.7772 0.3895 0.8832 34803TIP3 OH260982 4.713 0.613 1.053 -0.0590 0.8881 -0.2869 34803TIP3 H160983 4.625 0.600 1.089 -0.3046 1.1846 -0.7649 34803TIP3 H260984 4.743 0.525 1.030 -0.1151 0.7551 0.1349 34804TIP3 OH260985 1.223 3.550 3.715 0.0296 -0.2173 0.2433 34804TIP3 H160986 1.214 3.490 3.642 1.1071 -1.7571 1.3273 34804TIP3 H260987 1.306 3.527 3.756 0.8319 2.4825 0.3140 34805TIP3 OH260988 11.358 5.614 10.590 -0.1850 -0.3176 0.0658 34805TIP3 H160989 11.414 5.573 10.525 -2.2054 -0.4772 -1.6816 34805TIP3 H260990 11.315 5.686 10.544 -2.1336 -0.8085 0.9752 34806TIP3 OH260991 5.861 10.607 1.353 0.2156 -0.5531 0.0035 34806TIP3 H160992 5.953 10.611 1.330 0.3827 0.3947 0.7678 34806TIP3 H260993 5.847 10.681 1.412 -0.8779 -1.0726 0.4458 34807TIP3 OH260994 0.308 7.690 11.142 -0.1591 -0.0178 -0.2491 34807TIP3 H160995 0.228 7.726 11.103 -1.0967 -1.5314 0.1822 34807TIP3 H260996 0.357 7.655 11.067 -1.2837 -1.6390 -0.2819 34808TIP3 OH260997 11.560 9.726 3.395 -0.1207 0.0348 0.7982 34808TIP3 H160998 11.493 9.779 3.438 0.6598 0.6835 1.2555 34808TIP3 H260999 11.589 9.664 3.462 -1.3630 -1.3356 0.1255 34809TIP3 OH261000 1.348 2.269 0.652 0.0147 -0.1142 -0.1810 34809TIP3 H161001 1.307 2.223 0.725 0.1415 -0.3974 -0.2866 34809TIP3 H261002 1.442 2.254 0.665 0.1988 1.4993 0.7264 34810TIP3 OH261003 1.943 6.892 3.622 -0.2957 0.1892 -0.4479 34810TIP3 H161004 1.860 6.846 3.609 0.3366 -1.4228 0.8001 34810TIP3 H261005 1.999 6.862 3.550 0.2889 -1.5275 0.6584 34811TIP3 OH261006 10.388 4.699 11.325 -0.1565 0.0371 0.3422 34811TIP3 H161007 10.446 4.773 11.346 -2.7398 1.9743 1.2729 34811TIP3 H261008 10.305 4.740 11.303 -1.2203 -2.5963 -0.9880 34812TIP3 OH261009 1.090 0.817 1.749 0.6664 -0.5808 -0.3012 34812TIP3 H161010 1.104 0.900 1.796 -1.3990 -0.5569 0.3705 34812TIP3 H261011 1.152 0.821 1.676 1.6031 0.9102 0.4992 34813TIP3 OH261012 11.015 10.336 4.344 0.0499 -0.2948 -0.4174 34813TIP3 H161013 10.985 10.335 4.435 -0.6692 2.4266 -0.5459 34813TIP3 H261014 11.109 10.351 4.350 -0.1441 0.8647 -0.1130 34814TIP3 OH261015 2.003 8.573 12.551 0.3875 -0.0507 0.2373 34814TIP3 H161016 1.973 8.490 12.587 -0.0080 -0.3737 -0.8121 34814TIP3 H261017 1.992 8.564 12.457 -1.2835 1.8233 0.1996 34815TIP3 OH261018 1.634 11.132 2.226 -0.0762 -0.4428 -0.2452 34815TIP3 H161019 1.666 11.200 2.167 2.1005 1.4018 2.7422 34815TIP3 H261020 1.551 11.103 2.188 0.2727 1.9089 -3.1094 34816TIP3 OH261021 6.967 4.436 0.033 0.6482 0.1326 0.3428 34816TIP3 H161022 7.051 4.473 0.062 0.8900 1.3961 -1.7508 34816TIP3 H261023 6.975 4.342 0.049 1.7086 0.4552 1.9081 34817TIP3 OH261024 11.365 9.688 2.170 -0.1219 0.0756 0.1386 34817TIP3 H161025 11.341 9.780 2.182 0.8357 0.1452 1.9255 34817TIP3 H261026 11.397 9.683 2.080 1.2370 1.8504 0.4653 34818TIP3 OH261027 11.502 0.233 4.673 -0.1416 -0.9571 0.1103 34818TIP3 H161028 11.445 0.256 4.746 1.0275 0.5511 0.5955 34818TIP3 H261029 11.488 0.139 4.661 0.4466 -1.5281 3.0161 34819TIP3 OH261030 8.799 11.326 3.529 0.0468 0.0822 -0.4924 34819TIP3 H161031 8.779 11.250 3.584 -1.7040 0.2071 -0.8990 34819TIP3 H261032 8.751 11.311 3.448 0.1331 1.3587 -0.8061 34820TIP3 OH261033 5.794 8.142 4.478 0.4786 -0.4922 0.0281 34820TIP3 H161034 5.703 8.112 4.470 0.4718 -0.0412 -2.3697 34820TIP3 H261035 5.842 8.064 4.507 -0.2126 -1.7021 -1.8579 34821TIP3 OH261036 0.357 3.519 0.651 0.1435 -0.2498 0.6231 34821TIP3 H161037 0.339 3.425 0.643 -1.6596 0.0516 0.7990 34821TIP3 H261038 0.310 3.558 0.578 -0.0811 0.6272 1.2318 34822TIP3 OH261039 7.240 6.250 12.998 -0.0457 -0.0521 -0.3751 34822TIP3 H161040 7.220 6.337 12.964 -1.0422 1.2257 3.1460 34822TIP3 H261041 7.160 6.199 12.983 0.2306 -0.1636 -1.6225 34823TIP3 OH261042 6.268 7.676 3.212 0.5413 0.1057 -0.3383 34823TIP3 H161043 6.334 7.610 3.234 0.4046 -0.1662 -0.7540 34823TIP3 H261044 6.184 7.631 3.221 0.4183 0.3693 -0.1097 34824TIP3 OH261045 8.799 4.812 0.700 -0.7317 -0.7440 0.2189 34824TIP3 H161046 8.709 4.841 0.717 -2.1887 -1.2199 -4.8988 34824TIP3 H261047 8.842 4.888 0.660 1.0746 -0.7259 2.0138 34825TIP3 OH261048 10.337 1.301 9.856 -0.2189 -0.3385 -0.2672 34825TIP3 H161049 10.253 1.302 9.900 0.6301 0.1693 1.4250 34825TIP3 H261050 10.370 1.212 9.868 1.1866 0.4683 2.5846 34826TIP3 OH261051 11.284 11.394 0.450 0.2454 0.1140 0.0964 34826TIP3 H161052 11.225 11.374 0.378 0.6972 -0.2615 -0.1778 34826TIP3 H261053 11.301 11.487 0.443 -0.6017 0.2999 0.3990 34827TIP3 OH261054 10.050 2.610 1.303 0.7531 0.2332 -0.9760 34827TIP3 H161055 10.017 2.643 1.219 -1.1510 -1.4832 -0.9970 34827TIP3 H261056 9.976 2.619 1.363 2.3755 2.3166 0.8539 34828TIP3 OH261057 9.435 4.248 4.189 -0.2410 0.1151 0.5005 34828TIP3 H161058 9.463 4.258 4.280 1.8366 -0.1853 -0.0706 34828TIP3 H261059 9.374 4.174 4.191 1.6311 -1.4850 1.3362 34829TIP3 OH261060 1.631 9.696 12.670 -0.5890 0.7600 -0.5077 34829TIP3 H161061 1.545 9.675 12.706 -1.2038 3.2916 -0.3080 34829TIP3 H261062 1.655 9.779 12.712 1.2046 0.9486 -1.7829 34830TIP3 OH261063 0.357 11.051 9.014 -0.3159 0.1491 -0.2982 34830TIP3 H161064 0.408 11.132 9.007 -0.2107 0.0410 -0.8814 34830TIP3 H261065 0.274 11.072 8.972 0.5084 -0.6711 -2.4908 34831TIP3 OH261066 3.512 6.352 12.041 -0.2901 0.2624 -0.7022 34831TIP3 H161067 3.463 6.274 12.067 1.0086 -0.5413 -0.5777 34831TIP3 H261068 3.475 6.377 11.957 0.6672 -1.7852 -1.7984 34832TIP3 OH261069 1.776 0.987 4.004 0.3324 0.4090 0.6346 34832TIP3 H161070 1.761 1.058 3.941 1.2800 0.7428 0.7754 34832TIP3 H261071 1.722 1.011 4.080 0.9936 1.2297 0.8602 34833TIP3 OH261072 4.948 11.413 1.222 -0.1056 -0.2692 0.5460 34833TIP3 H161073 4.931 11.385 1.311 1.0774 -1.3469 0.4626 34833TIP3 H261074 4.863 11.442 1.188 -0.4271 0.9247 2.2517 34834TIP3 OH261075 8.787 8.290 11.217 0.2640 -0.4113 -0.2333 34834TIP3 H161076 8.696 8.299 11.247 0.6568 1.4467 0.5014 34834TIP3 H261077 8.809 8.199 11.240 -0.5818 -0.1251 2.0250 34835TIP3 OH261078 2.890 0.415 3.789 0.0949 -0.1617 0.5729 34835TIP3 H161079 2.795 0.407 3.799 0.2502 -1.8276 0.9855 34835TIP3 H261080 2.906 0.387 3.699 0.2771 -0.7496 0.7856 34836TIP3 OH261081 3.439 0.483 12.095 0.4253 0.0276 -0.3662 34836TIP3 H161082 3.350 0.515 12.114 0.5897 -0.6195 1.6583 34836TIP3 H261083 3.489 0.563 12.078 0.3304 0.8194 2.4995 34837TIP3 OH261084 0.112 9.591 4.043 -0.2487 0.0465 -0.4819 34837TIP3 H161085 0.141 9.682 4.042 -0.0235 -0.0191 -2.1511 34837TIP3 H261086 0.056 9.585 4.121 0.5854 1.3221 0.2498 34838TIP3 OH261087 4.422 10.014 2.224 -0.2687 0.2436 -0.0097 34838TIP3 H161088 4.477 9.953 2.273 -0.3090 -0.6442 -1.0173 34838TIP3 H261089 4.479 10.090 2.208 0.9404 -0.9092 -1.5656 34839TIP3 OH261090 5.325 7.542 0.119 0.2715 0.3989 0.0057 34839TIP3 H161091 5.376 7.619 0.093 -0.1000 0.5354 -0.3320 34839TIP3 H261092 5.360 7.470 0.067 1.0761 0.1895 0.8090 34840TIP3 OH261093 5.596 8.367 4.409 0.3626 0.4632 -0.1840 34840TIP3 H161094 5.636 8.374 4.323 2.5065 -0.0904 0.6890 34840TIP3 H261095 5.611 8.453 4.450 -0.4805 0.6625 -0.2657 34841TIP3 OH261096 3.116 5.816 0.818 0.1383 0.0724 -0.0889 34841TIP3 H161097 3.193 5.775 0.858 1.3607 1.4074 -0.9700 34841TIP3 H261098 3.046 5.752 0.829 1.2468 -0.9720 1.1891 34842TIP3 OH261099 11.395 10.479 4.121 -0.5153 -0.0746 0.4625 34842TIP3 H161100 11.472 10.506 4.071 -1.2079 0.6746 -0.2281 34842TIP3 H261101 11.324 10.480 4.057 -1.1020 -0.7716 1.0873 34843TIP3 OH261102 1.002 7.542 1.690 0.0027 0.3675 -0.1692 34843TIP3 H161103 0.912 7.563 1.664 -0.8708 -2.0281 0.7351 34843TIP3 H261104 1.018 7.455 1.655 3.2499 1.9068 -3.2155 34844TIP3 OH261105 0.760 4.707 1.190 0.0548 -0.3616 0.1422 34844TIP3 H161106 0.762 4.801 1.173 1.0123 -0.4486 -0.2817 34844TIP3 H261107 0.851 4.685 1.213 -0.0355 -1.2797 -0.3463 34845TIP3 OH261108 11.215 9.070 0.379 0.1867 0.4776 0.0240 34845TIP3 H161109 11.241 9.000 0.439 -1.3086 -0.2236 -0.1065 34845TIP3 H261110 11.203 9.147 0.435 0.5334 0.2934 0.3565 34846TIP3 OH261111 8.221 8.938 1.196 -0.0463 -0.1592 0.5953 34846TIP3 H161112 8.171 9.019 1.183 -0.4927 -0.5509 -0.1455 34846TIP3 H261113 8.229 8.900 1.109 2.2617 0.3013 0.5402 34847TIP3 OH261114 10.487 8.541 10.669 0.2820 0.1163 0.1727 34847TIP3 H161115 10.476 8.621 10.618 1.4081 0.2493 0.1217 34847TIP3 H261116 10.455 8.564 10.756 1.1003 0.7948 0.3011 34848TIP3 OH261117 10.408 1.120 13.189 0.4428 0.0724 0.4716 34848TIP3 H161118 10.418 1.060 13.264 1.0570 -2.4202 -1.4639 34848TIP3 H261119 10.315 1.114 13.167 0.7131 -1.2345 -0.4609 34849TIP3 OH261120 0.653 7.597 5.170 0.3881 0.1832 0.1332 34849TIP3 H161121 0.647 7.546 5.251 -0.4615 0.6085 0.3519 34849TIP3 H261122 0.641 7.688 5.198 -1.3198 0.2348 -0.5921 34850TIP3 OH261123 0.012 5.331 12.214 0.2801 0.1144 -0.6539 34850TIP3 H161124 -0.046 5.255 12.213 -0.0793 0.3262 1.1358 34850TIP3 H261125 0.071 5.317 12.140 0.6880 -2.2870 0.0464 34851TIP3 OH261126 0.036 3.876 2.212 -0.1061 -0.1025 0.0903 34851TIP3 H161127 0.129 3.865 2.190 -0.0298 1.2247 -0.3483 34851TIP3 H261128 0.018 3.969 2.195 -0.6774 0.4958 3.3820 34852TIP3 OH261129 6.494 4.192 3.008 -0.4060 0.1977 -0.1819 34852TIP3 H161130 6.410 4.200 3.053 0.2534 0.8019 0.9758 34852TIP3 H261131 6.497 4.267 2.948 -0.4011 0.5705 0.2812 34853TIP3 OH261132 8.512 8.782 3.392 -0.1148 0.3402 0.4488 34853TIP3 H161133 8.525 8.848 3.325 -1.1928 0.4442 0.3275 34853TIP3 H261134 8.434 8.734 3.364 1.0380 -1.4796 0.1382 34854TIP3 OH261135 2.857 7.829 4.640 -0.8650 0.5234 0.0858 34854TIP3 H161136 2.837 7.754 4.695 -1.2549 -0.5120 -1.3990 34854TIP3 H261137 2.938 7.865 4.677 -0.2006 -1.1479 0.3375 34855TIP3 OH261138 10.450 0.748 1.238 -0.0968 -0.3184 0.2411 34855TIP3 H161139 10.403 0.779 1.315 -0.2122 -0.6705 0.3108 34855TIP3 H261140 10.536 0.790 1.244 0.7177 -2.0934 1.7684 34856TIP3 OH261141 0.412 0.640 3.695 -0.2470 -0.3960 0.0405 34856TIP3 H161142 0.503 0.635 3.666 -0.5934 -3.2646 -0.8870 34856TIP3 H261143 0.414 0.696 3.773 2.1070 0.4025 -0.5061 34857TIP3 OH261144 2.852 1.596 3.678 0.1598 0.0166 -0.2799 34857TIP3 H161145 2.901 1.611 3.597 0.0677 -0.8498 -0.5002 34857TIP3 H261146 2.871 1.506 3.702 -1.4806 -0.4073 -0.4745 34858TIP3 OH261147 2.304 3.575 0.819 0.1354 0.0706 0.3000 34858TIP3 H161148 2.277 3.656 0.863 -0.0160 0.2998 -0.2065 34858TIP3 H261149 2.368 3.604 0.754 0.4161 -0.2756 0.4193 34859TIP3 OH261150 7.632 5.250 3.391 -0.2863 0.8718 0.2462 34859TIP3 H161151 7.545 5.210 3.391 -0.0114 0.1997 1.4372 34859TIP3 H261152 7.674 5.218 3.311 -0.6477 0.0390 0.3792 34860TIP3 OH261153 3.419 3.067 1.519 0.5527 0.2306 0.5118 34860TIP3 H161154 3.511 3.088 1.499 0.8599 0.7365 2.2762 34860TIP3 H261155 3.424 2.999 1.586 -0.2826 1.5106 1.9547 34861TIP3 OH261156 10.855 0.601 0.336 -1.1121 -0.2680 -0.1619 34861TIP3 H161157 10.919 0.668 0.360 0.6482 -1.4883 -1.1979 34861TIP3 H261158 10.855 0.540 0.410 -2.1510 0.4454 0.4476 34862TIP3 OH261159 1.407 2.875 4.609 -0.2376 -0.5960 -0.6736 34862TIP3 H161160 1.382 2.813 4.540 -1.2370 -0.4889 -0.4264 34862TIP3 H261161 1.469 2.934 4.567 -0.7105 -0.6336 -1.4398 34863TIP3 OH261162 3.050 3.770 3.799 0.0019 0.0747 0.7851 34863TIP3 H161163 3.054 3.703 3.731 -1.0022 -0.5395 1.3021 34863TIP3 H261164 3.125 3.751 3.855 1.3540 1.1144 -0.5784 34864TIP3 OH261165 8.990 1.646 0.548 -0.2594 -0.5080 -0.1018 34864TIP3 H161166 8.917 1.644 0.486 0.9141 -0.8254 -1.5027 34864TIP3 H261167 9.054 1.584 0.513 2.1942 2.2314 -0.8572 34865TIP3 OH261168 10.199 0.945 3.495 0.1857 -0.3600 -0.8476 34865TIP3 H161169 10.244 0.898 3.566 -0.1271 -0.1539 -0.5074 34865TIP3 H261170 10.242 0.915 3.415 -0.0605 -1.2988 -0.6488 34866TIP3 OH261171 7.427 1.693 2.549 0.0297 0.2834 -0.2628 34866TIP3 H161172 7.387 1.780 2.556 1.0013 0.6948 0.2705 34866TIP3 H261173 7.510 1.708 2.504 1.6963 0.1372 2.5846 34867TIP3 OH261174 5.637 9.738 0.086 -0.3315 -0.6049 0.2449 34867TIP3 H161175 5.713 9.777 0.128 0.1011 -0.3588 -0.7428 34867TIP3 H261176 5.611 9.800 0.018 -0.8760 -1.0924 -0.0125 34868TIP3 OH261177 9.056 0.757 13.018 -0.0686 0.2057 0.3627 34868TIP3 H161178 9.117 0.793 13.082 -0.5173 0.6097 0.5616 34868TIP3 H261179 8.983 0.724 13.069 0.1886 -0.7252 0.1615 34869TIP3 OH261180 0.881 11.519 11.557 0.3439 -0.0535 -0.5724 34869TIP3 H161181 0.800 11.509 11.507 0.7841 0.0007 -1.3228 34869TIP3 H261182 0.858 11.577 11.629 -0.9268 -2.0577 0.7382 34870TIP3 OH261183 3.378 7.501 1.256 -0.5347 0.2548 0.0756 34870TIP3 H161184 3.348 7.412 1.275 -1.7384 0.8537 1.2086 34870TIP3 H261185 3.455 7.513 1.311 -1.5752 0.5600 1.5409 34871TIP3 OH261186 6.416 3.395 12.286 0.0486 -0.0933 0.4458 34871TIP3 H161187 6.474 3.385 12.210 0.1465 -1.1339 0.6405 34871TIP3 H261188 6.462 3.351 12.357 -1.2288 -1.4852 0.4550 34872TIP3 OH261189 1.770 5.638 1.392 0.0670 0.0843 0.6498 34872TIP3 H161190 1.861 5.661 1.375 0.1584 0.3616 1.4816 34872TIP3 H261191 1.761 5.642 1.487 -1.2674 1.8698 0.5106 34873TIP3 OH261192 0.711 7.208 11.701 -0.2208 0.0351 0.6766 34873TIP3 H161193 0.689 7.255 11.621 0.8085 -0.2334 0.2136 34873TIP3 H261194 0.627 7.188 11.742 -0.9003 -1.8908 -1.5090 34874TIP3 OH261195 10.192 1.916 12.159 -0.0135 -0.4984 -0.0890 34874TIP3 H161196 10.284 1.940 12.170 -0.0494 -0.2396 -0.3191 34874TIP3 H261197 10.177 1.925 12.064 0.0414 -1.7124 -0.2176 34875TIP3 OH261198 4.486 3.771 1.828 -0.7137 -0.5364 0.4352 34875TIP3 H161199 4.397 3.794 1.854 -0.2568 0.7667 0.9482 34875TIP3 H261200 4.518 3.716 1.899 -1.3342 -1.6239 -0.1020 34876TIP3 OH261201 4.064 4.078 2.961 0.1048 -0.2297 0.7649 34876TIP3 H161202 4.039 4.093 2.870 -1.6419 -1.5857 0.9657 34876TIP3 H261203 4.013 4.141 3.011 0.4987 0.0117 0.8685 34877TIP3 OH261204 0.592 2.326 4.861 0.3016 0.1955 0.1686 34877TIP3 H161205 0.535 2.401 4.877 2.4379 1.7471 1.1027 34877TIP3 H261206 0.649 2.322 4.938 1.5463 -1.1552 -0.7549 34878TIP3 OH261207 4.442 9.434 1.044 -0.1573 -0.2545 0.3053 34878TIP3 H161208 4.362 9.485 1.052 0.6511 1.4661 -1.6575 34878TIP3 H261209 4.445 9.409 0.951 0.3367 -2.5074 0.8616 34879TIP3 OH261210 4.904 8.794 9.449 -0.0991 -0.2157 0.8147 34879TIP3 H161211 4.916 8.706 9.414 1.5303 0.5831 -0.7599 34879TIP3 H261212 4.984 8.841 9.426 -1.4050 2.0252 0.5422 34880TIP3 OH261213 2.287 10.276 12.891 -1.0636 -0.0980 -0.4623 34880TIP3 H161214 2.214 10.273 12.829 0.5677 1.3362 -2.5986 34880TIP3 H261215 2.268 10.352 12.947 -1.0992 0.4360 -1.1852 34881TIP3 OH261216 3.394 0.964 3.559 0.0657 -1.0579 0.4907 34881TIP3 H161217 3.428 1.006 3.638 -2.2475 1.2966 0.3478 34881TIP3 H261218 3.355 0.882 3.591 0.0455 -0.6215 1.6236 34882TIP3 OH261219 0.307 2.527 12.630 -0.1050 0.0334 0.4981 34882TIP3 H161220 0.283 2.474 12.554 -1.4654 -1.6108 2.0004 34882TIP3 H261221 0.386 2.573 12.602 -0.7562 -0.2000 -2.0261 34883TIP3 OH261222 5.164 10.530 11.432 -0.0750 -0.2754 -0.5308 34883TIP3 H161223 5.202 10.604 11.384 -1.9581 1.0508 -0.0940 34883TIP3 H261224 5.189 10.547 11.523 -3.3379 1.8919 0.1436 34884TIP3 OH261225 4.898 3.411 2.739 0.0136 0.0846 0.4901 34884TIP3 H161226 4.921 3.368 2.656 -1.1626 1.8755 -0.8234 34884TIP3 H261227 4.908 3.504 2.722 0.6316 0.4683 2.6763 34885TIP3 OH261228 11.005 6.748 4.749 -0.0415 -0.0283 0.2835 34885TIP3 H161229 10.974 6.833 4.719 2.1904 0.2100 -1.5609 34885TIP3 H261230 11.054 6.768 4.829 -0.1903 0.3029 0.2946 34886TIP3 OH261231 3.546 3.297 0.999 0.3136 0.2242 0.5605 34886TIP3 H161232 3.461 3.252 0.998 0.9025 -0.9416 -0.8310 34886TIP3 H261233 3.580 3.280 1.087 0.9317 -3.0489 -0.1540 34887TIP3 OH261234 7.193 2.594 1.826 0.2457 -0.5363 0.5661 34887TIP3 H161235 7.170 2.595 1.919 -1.7025 0.6221 0.1329 34887TIP3 H261236 7.183 2.685 1.799 0.9348 -0.8371 -0.7541 34888TIP3 OH261237 2.771 6.144 2.867 -0.6273 -0.3834 -0.4155 34888TIP3 H161238 2.762 6.135 2.961 0.0733 -0.5616 -0.3589 34888TIP3 H261239 2.748 6.058 2.832 0.4247 -0.7242 -0.3001 34889TIP3 OH261240 4.025 3.208 4.306 -0.8580 0.1265 -0.2805 34889TIP3 H161241 4.118 3.199 4.282 -0.6227 0.3884 0.5249 34889TIP3 H261242 4.016 3.158 4.387 -1.7652 -1.1564 -1.1373 34890TIP3 OH261243 8.088 4.524 4.249 0.4079 0.1265 0.2220 34890TIP3 H161244 8.176 4.531 4.285 0.8416 -0.8872 -0.5950 34890TIP3 H261245 8.088 4.441 4.201 -1.1909 -0.2164 0.7501 34891TIP3 OH261246 3.521 2.211 1.344 -0.5157 -0.3576 0.0636 34891TIP3 H161247 3.485 2.291 1.305 2.7962 0.4809 -1.7141 34891TIP3 H261248 3.529 2.231 1.438 -2.1151 0.3597 0.0680 34892TIP3 OH261249 11.084 6.613 4.183 0.3357 -0.0707 0.2116 34892TIP3 H161250 11.127 6.538 4.142 2.2598 1.2320 -0.2939 34892TIP3 H261251 11.011 6.634 4.125 -1.1573 -2.3586 1.1114 34893TIP3 OH261252 2.900 8.073 3.247 -0.1177 0.5054 0.2498 34893TIP3 H161253 2.975 8.040 3.296 -0.1223 -1.2069 -0.8143 34893TIP3 H261254 2.825 8.055 3.303 0.1573 1.5136 0.9760 34894TIP3 OH261255 8.080 5.600 -0.020 0.1581 0.0418 0.2691 34894TIP3 H161256 8.069 5.592 0.075 -0.6641 0.8425 0.2524 34894TIP3 H261257 8.081 5.509 -0.051 0.4188 -0.2269 1.0422 34895TIP3 OH261258 5.641 7.554 0.224 0.5003 0.1331 0.2499 34895TIP3 H161259 5.600 7.564 0.310 -2.9712 -1.0912 -1.0797 34895TIP3 H261260 5.637 7.460 0.207 0.5287 0.4201 -1.4892 34896TIP3 OH261261 4.938 4.392 4.325 0.3878 -0.4222 -0.3170 34896TIP3 H161262 5.010 4.330 4.326 0.9539 0.1687 2.2074 34896TIP3 H261263 4.963 4.457 4.259 0.5269 -1.9472 -1.8373 34897TIP3 OH261264 6.998 0.641 1.956 -0.1467 0.2084 -1.1386 34897TIP3 H161265 7.000 0.633 2.052 -1.2038 0.7408 -1.0554 34897TIP3 H261266 7.053 0.569 1.925 -1.0027 -0.8991 -0.1733 34898TIP3 OH261267 7.287 10.960 0.843 -0.3273 0.0344 -0.2816 34898TIP3 H161268 7.207 10.928 0.801 -0.6151 -0.6011 0.7202 34898TIP3 H261269 7.280 10.930 0.934 0.1046 1.6885 0.3268 34899TIP3 OH261270 3.065 2.704 3.608 -0.2674 -0.1667 -0.6844 34899TIP3 H161271 2.985 2.676 3.652 -0.4131 -1.1852 -1.5613 34899TIP3 H261272 3.091 2.629 3.556 2.7689 -0.8943 1.5787 34900TIP3 OH261273 8.820 4.159 11.185 0.2179 -0.0315 0.2878 34900TIP3 H161274 8.853 4.131 11.099 -0.2305 0.4320 -0.0462 34900TIP3 H261275 8.756 4.227 11.164 0.8932 0.8484 1.0547 34901TIP3 OH261276 5.482 10.738 0.836 -0.1018 0.3792 -0.1042 34901TIP3 H161277 5.557 10.689 0.802 -0.8222 -0.5193 -0.4532 34901TIP3 H261278 5.474 10.709 0.927 0.8300 1.5621 0.3887 34902TIP3 OH261279 2.199 6.048 1.525 0.2070 -0.4723 -0.4330 34902TIP3 H161280 2.130 5.990 1.558 0.9628 -0.7719 0.7078 34902TIP3 H261281 2.202 6.031 1.431 0.3895 -2.3034 -0.1441 34903TIP3 OH261282 2.869 1.521 12.530 0.2806 0.1358 0.2324 34903TIP3 H161283 2.848 1.581 12.601 -0.8114 0.1692 -0.0881 34903TIP3 H261284 2.964 1.514 12.531 0.2593 -0.2581 1.9989 34904TIP3 OH261285 10.233 9.591 10.394 0.3320 -0.1521 0.3235 34904TIP3 H161286 10.196 9.569 10.479 -0.5272 0.5594 0.1559 34904TIP3 H261287 10.260 9.682 10.402 0.0688 -0.0191 -0.2137 34905TIP3 OH261288 2.978 5.131 13.183 -0.2591 -0.1502 0.7115 34905TIP3 H161289 2.992 5.173 13.268 2.6363 1.8199 -0.5821 34905TIP3 H261290 2.966 5.204 13.122 -0.6365 -1.4371 -0.8133 34906TIP3 OH261291 7.577 11.201 10.848 0.2857 -0.1287 -0.4858 34906TIP3 H161292 7.514 11.128 10.849 -0.6665 0.6756 -0.5489 34906TIP3 H261293 7.530 11.273 10.806 0.9998 0.7154 0.1250 34907TIP3 OH261294 5.251 5.376 4.529 0.2134 -0.1141 0.5629 34907TIP3 H161295 5.222 5.414 4.447 -0.0666 -1.6213 -0.0685 34907TIP3 H261296 5.189 5.407 4.594 0.5912 1.3061 0.2722 34908TIP3 OH261297 4.686 8.739 3.913 0.0031 0.4399 0.0769 34908TIP3 H161298 4.608 8.782 3.946 -1.1847 -0.0997 -1.8645 34908TIP3 H261299 4.691 8.765 3.821 0.7526 -1.3997 -0.4579 34909TIP3 OH261300 1.403 2.234 2.159 0.7030 -0.1950 -0.2526 34909TIP3 H161301 1.436 2.303 2.217 -1.4960 0.8119 -0.0843 34909TIP3 H261302 1.476 2.172 2.150 2.3401 1.5319 0.5620 34910TIP3 OH261303 3.955 6.184 1.563 0.2152 0.0140 -0.2729 34910TIP3 H161304 3.893 6.249 1.595 -0.7225 -1.1697 0.4023 34910TIP3 H261305 3.975 6.211 1.474 -1.0703 0.5634 -0.4067 34911TIP3 OH261306 9.546 7.880 1.716 -0.7110 0.6931 -0.7039 34911TIP3 H161307 9.582 7.880 1.805 -1.6629 0.4324 -0.3030 34911TIP3 H261308 9.561 7.969 1.684 -1.1350 1.0534 0.0575 34912TIP3 OH261309 2.340 7.852 4.177 0.2874 -0.0788 -0.0078 34912TIP3 H161310 2.347 7.926 4.238 -1.2841 0.1165 -0.0020 34912TIP3 H261311 2.409 7.867 4.113 0.9650 0.5620 0.8380 34913TIP3 OH261312 11.229 9.114 4.674 0.4350 0.1874 -0.3872 34913TIP3 H161313 11.304 9.058 4.694 -0.0366 -0.1111 0.6629 34913TIP3 H261314 11.267 9.193 4.636 1.0632 -1.2155 -2.8901 34914TIP3 OH261315 3.749 0.283 8.741 -0.2205 0.2383 -0.7339 34914TIP3 H161316 3.817 0.348 8.760 -2.8161 2.6436 1.1578 34914TIP3 H261317 3.779 0.203 8.785 1.1227 1.3771 0.5188 34915TIP3 OH261318 0.213 9.573 2.605 0.6513 -1.0508 0.1398 34915TIP3 H161319 0.207 9.554 2.512 -0.8230 -1.6505 0.3347 34915TIP3 H261320 0.167 9.656 2.616 0.4527 -1.1934 0.3966 34916TIP3 OH261321 8.582 1.340 3.135 0.4555 0.1957 0.6351 34916TIP3 H161322 8.575 1.405 3.204 -3.0752 0.9084 -0.1835 34916TIP3 H261323 8.521 1.271 3.160 0.6320 -0.5145 -0.7617 34917TIP3 OH261324 8.105 11.420 10.737 0.6151 -0.1283 0.2509 34917TIP3 H161325 8.116 11.469 10.818 -0.7404 -0.1948 0.4864 34917TIP3 H261326 8.193 11.388 10.717 1.4334 1.8807 0.3929 34918TIP3 OH261327 0.235 8.510 12.608 0.2079 -0.1072 0.1237 34918TIP3 H161328 0.328 8.508 12.582 0.2895 0.4001 0.3698 34918TIP3 H261329 0.187 8.512 12.525 0.5005 3.2181 -0.0972 34919TIP3 OH261330 8.268 2.537 2.246 -0.1494 0.4334 -0.6281 34919TIP3 H161331 8.357 2.561 2.220 -0.1490 1.0606 -0.0636 34919TIP3 H261332 8.218 2.618 2.241 -0.2629 0.4853 0.7950 34920TIP3 OH261333 4.821 2.777 2.767 -0.6410 -0.0809 -0.7261 34920TIP3 H161334 4.784 2.795 2.853 1.2412 1.8511 -0.2352 34920TIP3 H261335 4.868 2.694 2.778 -0.9226 -0.1550 -0.0618 34921TIP3 OH261336 11.576 4.986 4.182 -0.2914 0.3444 0.5564 34921TIP3 H161337 11.658 5.031 4.199 0.5872 -0.6458 -0.8545 34921TIP3 H261338 11.588 4.945 4.096 -2.5949 0.9424 -0.1559 34922TIP3 OH261339 5.595 9.882 2.067 0.2481 0.0418 0.6248 34922TIP3 H161340 5.671 9.934 2.094 0.2677 0.2296 0.2111 34922TIP3 H261341 5.523 9.916 2.120 0.1578 0.8353 0.0129 34923TIP3 OH261342 6.633 7.533 0.212 -0.1599 -0.3235 -0.0362 34923TIP3 H161343 6.588 7.474 0.151 0.2164 0.8092 -1.4452 34923TIP3 H261344 6.635 7.484 0.295 -4.7623 -0.1555 0.4353 34924TIP3 OH261345 3.192 10.553 13.358 0.3032 -0.5915 -0.8451 34924TIP3 H161346 3.160 10.575 13.271 1.4207 -0.9563 -1.3706 34924TIP3 H261347 3.240 10.630 13.387 0.3726 -0.6610 -0.7736 34925TIP3 OH261348 0.976 2.491 3.551 -0.1810 0.0937 -0.2889 34925TIP3 H161349 1.003 2.558 3.488 0.6576 0.5175 0.4922 34925TIP3 H261350 0.987 2.533 3.637 0.4371 -1.0561 0.2221 34926TIP3 OH261351 5.583 5.170 5.119 0.0095 0.9781 -0.6750 34926TIP3 H161352 5.623 5.127 5.195 2.2398 0.6513 -1.9458 34926TIP3 H261353 5.562 5.258 5.150 1.1778 0.9551 0.2389 34927TIP3 OH261354 4.025 5.338 2.926 -0.6579 0.1108 -0.2136 34927TIP3 H161355 3.970 5.271 2.886 -1.0182 -0.3907 1.0678 34927TIP3 H261356 4.057 5.298 3.007 0.9957 0.6695 -0.5568 34928TIP3 OH261357 4.962 8.931 13.461 -0.5370 0.0061 0.0559 34928TIP3 H161358 4.982 8.885 13.543 0.5314 -0.1173 -0.2629 34928TIP3 H261359 4.918 8.865 13.407 -1.1617 0.0618 0.4869 34929TIP3 OH261360 5.987 0.364 13.054 0.5654 -0.5626 -0.7393 34929TIP3 H161361 6.035 0.444 13.075 -1.8011 1.6290 -2.9087 34929TIP3 H261362 6.015 0.342 12.965 0.7092 -1.7864 -0.3989 34930TIP3 OH261363 5.906 10.143 3.796 0.3621 -0.0252 0.0020 34930TIP3 H161364 5.872 10.086 3.865 -2.7072 -0.2598 -1.5316 34930TIP3 H261365 5.929 10.083 3.725 -0.2593 0.4077 -0.5843 34931TIP3 OH261366 1.461 10.264 4.234 0.2402 0.4098 -0.0303 34931TIP3 H161367 1.372 10.243 4.262 0.1600 0.1746 -0.4656 34931TIP3 H261368 1.510 10.273 4.316 -0.3900 1.4702 0.2581 34932TIP3 OH261369 2.291 4.164 3.502 -0.4250 0.0232 -0.1510 34932TIP3 H161370 2.317 4.252 3.528 -1.3755 -0.1109 1.3582 34932TIP3 H261371 2.211 4.147 3.551 -0.8459 -1.2919 -1.2228 34933TIP3 OH261372 6.285 4.041 0.702 0.4576 -0.0257 -0.6225 34933TIP3 H161373 6.324 4.107 0.645 1.2167 2.6388 2.6585 34933TIP3 H261374 6.204 4.082 0.733 -1.2709 -2.4480 -1.5698 34934TIP3 OH261375 9.928 5.016 1.841 -0.3153 -0.5812 -0.1113 34934TIP3 H161376 9.983 5.078 1.888 -2.3824 -0.7264 2.7476 34934TIP3 H261377 9.985 4.942 1.823 0.6259 -0.5204 2.2615 34935TIP3 OH261378 2.937 1.163 0.709 0.0390 -0.8588 0.1282 34935TIP3 H161379 2.863 1.102 0.710 -0.7877 0.0896 -0.6851 34935TIP3 H261380 2.907 1.237 0.760 -0.0151 0.0105 -1.1228 34936TIP3 OH261381 1.263 6.098 0.146 -0.0074 -0.3496 0.6916 34936TIP3 H161382 1.313 6.179 0.156 -3.0824 1.9439 -0.9593 34936TIP3 H261383 1.229 6.079 0.233 -0.4915 1.0715 0.8347 34937TIP3 OH261384 2.180 2.153 12.368 0.1808 -0.2104 -0.1984 34937TIP3 H161385 2.127 2.208 12.310 -0.4171 0.2833 0.7867 34937TIP3 H261386 2.176 2.197 12.453 0.4218 -1.3149 0.3980 34938TIP3 OH261387 7.124 6.273 10.278 0.4041 -0.2914 -0.0534 34938TIP3 H161388 7.218 6.258 10.272 0.1357 -1.6326 -2.0014 34938TIP3 H261389 7.088 6.230 10.200 -2.0004 -1.2544 1.4674 34939TIP3 OH261390 11.035 4.909 4.249 0.1187 -0.3631 0.1264 34939TIP3 H161391 11.108 4.970 4.251 -1.2395 1.4271 -1.4490 34939TIP3 H261392 11.073 4.826 4.221 1.8005 0.0649 1.0574 34940TIP3 OH261393 5.509 2.933 3.497 -0.3671 -0.5696 -0.9052 34940TIP3 H161394 5.589 2.882 3.513 -0.8083 -0.3821 2.6712 34940TIP3 H261395 5.541 3.022 3.483 0.1091 -0.4937 0.4958 34941TIP3 OH261396 6.199 5.403 4.189 0.5500 -0.4101 0.1402 34941TIP3 H161397 6.289 5.434 4.186 1.0437 -1.7738 -0.0584 34941TIP3 H261398 6.166 5.431 4.274 0.9604 0.5885 -0.0131 34942TIP3 OH261399 4.370 3.973 2.659 -0.2331 -0.8268 -0.4734 34942TIP3 H161400 4.408 3.990 2.573 1.7671 0.9299 0.6303 34942TIP3 H261401 4.412 3.892 2.689 -0.7232 -1.2870 -1.0134 34943TIP3 OH261402 6.203 6.819 1.326 -0.4103 0.1206 0.6822 34943TIP3 H161403 6.264 6.893 1.322 -1.3643 0.9738 1.3098 34943TIP3 H261404 6.121 6.858 1.356 -1.3053 -0.9789 -0.2727 34944TIP3 OH261405 8.740 3.034 11.914 0.2751 -0.1137 -0.0575 34944TIP3 H161406 8.691 3.007 11.836 -0.4248 0.8053 0.0475 34944TIP3 H261407 8.746 3.130 11.907 1.0710 -0.1103 0.5145 34945TIP3 OH261408 3.156 8.594 12.758 -0.2038 0.2092 -0.1958 34945TIP3 H161409 3.111 8.563 12.836 1.2627 1.6984 1.3351 34945TIP3 H261410 3.103 8.667 12.726 -0.7534 -0.3372 -0.5347 34946TIP3 OH261411 3.292 1.095 2.433 -0.2327 -0.0337 0.3508 34946TIP3 H161412 3.264 1.005 2.420 -0.2237 0.0827 -0.5120 34946TIP3 H261413 3.334 1.095 2.519 0.6083 -1.0606 -0.0413 34947TIP3 OH261414 9.331 2.563 5.255 -0.2390 0.2144 0.5352 34947TIP3 H161415 9.424 2.581 5.241 -0.5504 0.9461 -0.7958 34947TIP3 H261416 9.330 2.492 5.319 1.1671 1.4798 2.0378 34948TIP3 OH261417 6.889 2.460 2.612 -0.0189 -0.5564 -0.3893 34948TIP3 H161418 6.914 2.379 2.656 2.3395 0.2490 -0.0507 34948TIP3 H261419 6.875 2.435 2.521 0.1657 -1.4416 -0.1814 34949TIP3 OH261420 8.958 5.068 2.088 0.3080 -0.1162 -0.1480 34949TIP3 H161421 8.867 5.048 2.113 0.1124 0.7593 -0.1316 34949TIP3 H261422 9.011 5.016 2.149 -0.1715 -0.6983 -0.2108 34950TIP3 OH261423 8.932 2.277 4.209 0.4462 0.6469 0.4255 34950TIP3 H161424 8.899 2.337 4.142 0.2702 -0.0852 -0.1556 34950TIP3 H261425 8.861 2.214 4.222 1.1982 -0.3508 -0.1126 34951TIP3 OH261426 3.666 11.075 0.267 -0.0350 0.1758 -0.0069 34951TIP3 H161427 3.642 11.167 0.258 -1.2248 -0.1213 0.0370 34951TIP3 H261428 3.761 11.074 0.251 -0.1353 1.2863 -0.8292 34952TIP3 OH261429 2.613 6.924 4.316 0.2034 -0.3210 0.2275 34952TIP3 H161430 2.665 6.930 4.396 0.2121 3.5848 0.1219 34952TIP3 H261431 2.549 6.995 4.324 -0.3267 -0.3170 -2.8411 34953TIP3 OH261432 8.489 6.758 4.521 -0.0050 -0.3572 0.4765 34953TIP3 H161433 8.550 6.692 4.554 1.1575 0.9409 1.0174 34953TIP3 H261434 8.514 6.769 4.429 -2.0216 -2.6112 -0.4543 34954TIP3 OH261435 1.852 9.922 0.619 -0.7993 0.1167 0.1049 34954TIP3 H161436 1.885 10.008 0.592 -0.1838 0.4928 1.8853 34954TIP3 H261437 1.770 9.940 0.664 -0.5689 -0.1909 0.6649 34955TIP3 OH261438 5.212 3.021 1.860 0.0469 0.5639 -0.1155 34955TIP3 H161439 5.242 2.944 1.810 -1.1693 -0.9976 1.4567 34955TIP3 H261440 5.290 3.076 1.868 1.6235 -1.6581 0.7680 34956TIP3 OH261441 2.090 0.210 4.933 -0.9038 -0.4238 0.5549 34956TIP3 H161442 1.996 0.198 4.939 -0.6430 -2.1730 1.7279 34956TIP3 H261443 2.107 0.292 4.979 -1.8137 -0.2392 0.5807 34957TIP3 OH261444 10.063 6.144 8.829 0.1140 0.2822 0.3221 34957TIP3 H161445 10.019 6.176 8.908 0.2688 -0.6815 0.8217 34957TIP3 H261446 10.028 6.055 8.817 -0.3796 0.6469 -1.0663 34958TIP3 OH261447 4.069 0.510 3.234 0.3128 -0.4999 -0.0936 34958TIP3 H161448 4.004 0.494 3.165 -2.0402 -0.7826 2.0266 34958TIP3 H261449 4.078 0.426 3.279 1.4049 -0.1929 0.2858 34959TIP3 OH261450 6.895 10.555 2.046 0.0419 -0.0355 0.3055 34959TIP3 H161451 6.822 10.577 2.104 -0.6545 0.0107 -0.5660 34959TIP3 H261452 6.898 10.459 2.046 -1.0993 -0.0995 -0.9272 34960TIP3 OH261453 4.203 6.384 13.089 0.3873 -0.2510 0.8312 34960TIP3 H161454 4.193 6.310 13.030 2.3684 2.1003 -2.8000 34960TIP3 H261455 4.278 6.361 13.144 0.8827 -1.0038 -0.1329 34961TIP3 OH261456 7.587 5.947 3.444 -0.1568 0.0140 0.2770 34961TIP3 H161457 7.587 5.852 3.451 1.8582 -0.2910 -2.3698 34961TIP3 H261458 7.510 5.975 3.494 -0.8544 -2.9604 1.0662 34962TIP3 OH261459 6.181 5.093 1.207 0.1857 -0.1808 0.1500 34962TIP3 H161460 6.125 5.033 1.156 0.6278 -0.6783 0.2481 34962TIP3 H261461 6.143 5.179 1.191 0.3989 -0.3033 -1.1610 34963TIP3 OH261462 8.532 10.551 11.886 0.0094 -0.1032 -0.2556 34963TIP3 H161463 8.445 10.580 11.916 -1.3372 -1.2760 -2.6822 34963TIP3 H261464 8.570 10.629 11.845 -0.2459 0.2123 0.0982 34964TIP3 OH261465 6.396 10.960 1.010 0.2292 0.2210 -0.0376 34964TIP3 H161466 6.329 10.985 0.946 0.2568 1.3823 0.3553 34964TIP3 H261467 6.440 11.043 1.032 0.6765 -0.2676 0.9585 34965TIP3 OH261468 8.062 1.339 12.124 0.0398 0.3754 -0.4113 34965TIP3 H161469 8.103 1.336 12.210 -0.5917 0.6184 -0.0938 34965TIP3 H261470 8.100 1.416 12.082 -1.1838 1.4830 0.4567 34966TIP3 OH261471 9.835 10.453 13.295 0.0483 -0.2624 -0.0242 34966TIP3 H161472 9.810 10.404 13.216 -0.6258 -1.5815 0.9635 34966TIP3 H261473 9.861 10.386 13.358 -1.2244 0.5984 1.5065 34967TIP3 OH261474 11.222 5.727 0.806 0.4220 0.7256 0.1638 34967TIP3 H161475 11.170 5.744 0.727 -1.7251 -0.2824 1.2905 34967TIP3 H261476 11.244 5.634 0.801 -1.4578 0.1378 1.6488 34968TIP3 OH261477 1.195 3.853 11.730 -0.2547 0.2329 1.0651 34968TIP3 H161478 1.235 3.779 11.684 1.5907 0.4755 2.2028 34968TIP3 H261479 1.189 3.921 11.663 2.6044 0.6590 1.1143 34969TIP3 OH261480 3.065 8.785 2.441 0.5518 -0.0056 -0.2507 34969TIP3 H161481 3.036 8.694 2.441 1.9247 -0.4824 -1.0289 34969TIP3 H261482 3.037 8.819 2.356 -0.5089 0.5113 0.2861 34970TIP3 OH261483 0.424 2.395 2.674 -0.6235 -0.8739 0.3433 34970TIP3 H161484 0.442 2.440 2.757 -1.1085 1.7858 -0.9056 34970TIP3 H261485 0.438 2.302 2.694 -0.5028 -0.3097 3.3226 34971TIP3 OH261486 6.114 2.357 3.545 -0.5521 0.0887 0.2519 34971TIP3 H161487 6.172 2.324 3.476 0.8117 0.5269 1.1507 34971TIP3 H261488 6.047 2.289 3.554 -1.4210 0.5018 -2.2175 34972TIP3 OH261489 11.264 5.538 2.959 -0.2964 -0.5940 0.0648 34972TIP3 H161490 11.285 5.501 3.044 1.5223 -2.0291 -0.9555 34972TIP3 H261491 11.205 5.474 2.919 -0.4908 -0.3253 -0.0801 34973TIP3 OH261492 6.436 0.288 9.326 0.4635 -0.5933 0.4452 34973TIP3 H161493 6.364 0.241 9.285 -1.3474 2.3390 0.0014 34973TIP3 H261494 6.482 0.330 9.254 0.2376 0.6355 0.9808 34974TIP3 OH261495 3.523 10.758 2.080 0.9466 0.1146 -0.1386 34974TIP3 H161496 3.449 10.809 2.047 0.5550 -0.8740 -0.8520 34974TIP3 H261497 3.503 10.744 2.173 1.1593 1.4002 0.1120 34975TIP3 OH261498 2.418 8.269 9.107 0.0293 0.3198 -0.7448 34975TIP3 H161499 2.512 8.287 9.117 -0.2864 3.7443 -2.5653 34975TIP3 H261500 2.406 8.254 9.014 -1.1430 -1.2199 -0.3877 34976TIP3 OH261501 7.604 5.991 4.668 -0.0143 0.0590 -0.4883 34976TIP3 H161502 7.626 5.904 4.636 -1.7621 -0.6155 0.0596 34976TIP3 H261503 7.654 6.001 4.749 0.7872 -0.1081 -0.9553 34977TIP3 OH261504 5.414 6.126 2.131 0.3656 0.2563 0.0069 34977TIP3 H161505 5.324 6.110 2.102 0.4466 1.9656 -1.3553 34977TIP3 H261506 5.452 6.039 2.139 -1.7445 -0.5956 1.8652 34978TIP3 OH261507 0.832 5.928 5.349 0.0177 0.3637 0.1108 34978TIP3 H161508 0.814 5.870 5.275 2.4243 -0.2549 -0.0618 34978TIP3 H261509 0.777 6.005 5.332 1.5282 0.9134 -3.2143 34979TIP3 OH261510 7.499 10.775 12.923 -0.1761 -0.3018 -0.0134 34979TIP3 H161511 7.422 10.822 12.890 -0.6139 -1.5461 -0.8083 34979TIP3 H261512 7.463 10.702 12.973 0.4814 -0.7720 -0.2098 34980TIP3 OH261513 1.786 3.745 0.844 0.3415 0.2389 0.2568 34980TIP3 H161514 1.809 3.671 0.901 1.0249 0.6438 0.5273 34980TIP3 H261515 1.856 3.747 0.779 -0.9792 -0.8713 -1.2804 34981TIP3 OH261516 8.246 1.660 11.246 0.2350 0.1665 0.6622 34981TIP3 H161517 8.155 1.630 11.242 -0.0876 1.2622 -1.0659 34981TIP3 H261518 8.246 1.747 11.206 2.1380 -0.0453 0.0573 34982TIP3 OH261519 0.927 0.632 10.320 0.0059 0.6681 0.4154 34982TIP3 H161520 0.896 0.566 10.259 1.6165 -1.3049 1.6217 34982TIP3 H261521 0.869 0.623 10.396 0.4368 0.3825 0.7154 34983TIP3 OH261522 5.175 4.055 1.898 0.0269 -0.2604 -0.6315 34983TIP3 H161523 5.118 4.127 1.873 2.5017 1.5609 -1.4892 34983TIP3 H261524 5.225 4.089 1.973 -0.2760 -1.9385 0.3822 34984TIP3 OH261525 2.095 1.403 12.418 0.7656 0.7073 -0.7627 34984TIP3 H161526 2.125 1.353 12.494 1.7039 0.6604 -1.1489 34984TIP3 H261527 2.170 1.403 12.359 -0.1156 0.3382 -1.9043 34985TIP3 OH261528 7.384 7.081 0.952 0.6218 0.1706 -1.1148 34985TIP3 H161529 7.448 7.109 1.017 -0.2378 -0.9384 0.2708 34985TIP3 H261530 7.393 6.986 0.949 -0.5893 0.0441 -1.2971 34986TIP3 OH261531 9.285 10.979 4.574 0.2285 -0.1720 0.3899 34986TIP3 H161532 9.326 10.956 4.490 0.2303 -1.3261 0.6937 34986TIP3 H261533 9.359 10.988 4.635 0.3186 1.6939 0.0743 34987TIP3 OH261534 4.981 9.179 1.823 -0.0826 -0.2946 0.0121 34987TIP3 H161535 5.044 9.217 1.762 0.1360 0.4486 0.6812 34987TIP3 H261536 4.925 9.253 1.848 0.1424 -0.4700 1.0874 34988TIP3 OH261537 5.005 0.319 1.546 0.2924 0.1482 -0.0371 34988TIP3 H161538 4.954 0.267 1.608 -0.8832 -0.4083 -1.4278 34988TIP3 H261539 5.096 0.294 1.564 0.0025 0.1214 1.5428 34989TIP3 OH261540 8.998 3.267 2.252 0.8864 0.6597 -0.1933 34989TIP3 H161541 9.034 3.351 2.221 0.3470 0.1769 -2.2991 34989TIP3 H261542 9.073 3.208 2.251 0.8350 0.5955 -0.8564 34990TIP3 OH261543 6.329 7.711 1.797 0.5062 -0.4885 0.4277 34990TIP3 H161544 6.282 7.710 1.713 -0.1195 -0.2569 0.7755 34990TIP3 H261545 6.345 7.803 1.815 0.1644 -0.5070 0.8295 34991TIP3 OH261546 9.787 6.424 3.811 0.2983 -0.0447 -0.5228 34991TIP3 H161547 9.870 6.437 3.765 0.9085 -2.0423 -0.0599 34991TIP3 H261548 9.740 6.359 3.759 0.1495 -0.8618 0.5959 34992TIP3 OH261549 7.190 10.194 1.967 -0.0921 0.2565 -0.2633 34992TIP3 H161550 7.253 10.183 1.895 1.9339 0.0015 1.4464 34992TIP3 H261551 7.176 10.105 2.000 1.6901 0.6384 1.7455 34993TIP3 OH261552 4.279 9.435 11.822 -0.1896 -0.7121 -0.2191 34993TIP3 H161553 4.324 9.499 11.766 -1.9493 -0.3816 -1.3353 34993TIP3 H261554 4.234 9.377 11.760 -1.6153 -0.7743 0.8325 34994TIP3 OH261555 1.624 4.288 3.721 0.6712 -0.1663 -0.1856 34994TIP3 H161556 1.676 4.225 3.670 0.8707 0.2525 -0.5049 34994TIP3 H261557 1.687 4.333 3.776 0.8423 1.1646 -1.4213 34995TIP3 OH261558 3.702 4.477 9.746 -0.2528 -0.8187 0.2599 34995TIP3 H161559 3.736 4.510 9.663 -1.4970 -1.7935 -0.6786 34995TIP3 H261560 3.750 4.525 9.813 0.5586 0.2121 -1.0268 34996TIP3 OH261561 5.027 2.482 13.453 0.0147 -0.0680 0.0304 34996TIP3 H161562 4.957 2.467 13.389 -0.2659 0.9351 0.0846 34996TIP3 H261563 5.106 2.493 13.399 -0.1513 0.3760 -0.1250 34997TIP3 OH261564 7.417 6.637 0.577 0.1396 0.1280 0.3235 34997TIP3 H161565 7.418 6.629 0.672 -1.7086 -0.8356 0.3012 34997TIP3 H261566 7.329 6.666 0.556 1.1871 2.7519 -1.0011 34998TIP3 OH261567 7.962 6.150 10.569 0.3973 0.3804 0.6034 34998TIP3 H161568 7.944 6.181 10.658 0.8711 -0.0358 0.8506 34998TIP3 H261569 8.057 6.155 10.560 0.5047 -0.9870 0.6663 34999TIP3 OH261570 9.427 11.425 9.630 -0.2819 -0.2127 -0.7106 34999TIP3 H161571 9.369 11.395 9.699 0.1873 -0.3199 -0.3627 34999TIP3 H261572 9.473 11.346 9.600 1.2298 0.1793 0.4632 35000TIP3 OH261573 11.093 4.219 13.488 0.0742 -0.1215 -0.2034 35000TIP3 H161574 11.113 4.224 13.582 1.9405 0.5523 -0.5870 35000TIP3 H261575 10.998 4.213 13.484 -0.0624 0.0511 1.7300 35001TIP3 OH261576 2.213 8.774 2.474 0.0789 -0.3418 -0.0160 35001TIP3 H161577 2.144 8.710 2.461 -0.3093 -0.3037 1.7303 35001TIP3 H261578 2.261 8.774 2.391 -1.3035 -1.1949 -0.8487 35002TIP3 OH261579 9.600 10.916 -0.012 -0.4953 -0.5489 0.1813 35002TIP3 H161580 9.545 10.875 0.055 -0.2766 1.0041 1.3715 35002TIP3 H261581 9.678 10.860 -0.017 -0.5203 -0.7015 1.2372 35003TIP3 OH261582 5.310 2.104 1.819 0.1695 0.7477 -0.1189 35003TIP3 H161583 5.326 2.015 1.787 0.4619 0.7690 -0.0374 35003TIP3 H261584 5.216 2.106 1.838 0.4783 -0.1652 1.7453 35004TIP3 OH261585 1.048 10.853 2.921 0.2185 -0.2321 -0.4883 35004TIP3 H161586 0.956 10.867 2.942 0.0136 -1.0677 -0.7937 35004TIP3 H261587 1.095 10.888 2.996 -0.3412 0.3609 -0.4065 35005TIP3 OH261588 6.424 9.355 3.698 -0.0541 -0.4216 0.1754 35005TIP3 H161589 6.386 9.421 3.640 -1.1196 0.2173 1.5252 35005TIP3 H261590 6.491 9.402 3.747 -0.1177 -0.5915 0.4262 35006TIP3 OH261591 7.079 7.128 4.930 0.2748 0.1199 -0.3536 35006TIP3 H161592 7.161 7.156 4.969 1.0699 -1.1144 -1.0622 35006TIP3 H261593 7.094 7.133 4.836 -0.7960 0.7873 -0.5034 35007TIP3 OH261594 10.185 4.693 0.216 0.0903 0.4181 -0.4709 35007TIP3 H161595 10.174 4.598 0.210 1.8225 0.0678 1.0774 35007TIP3 H261596 10.114 4.722 0.272 1.3498 -0.4798 1.7202 35008TIP3 OH261597 6.174 5.436 1.787 -0.6457 -0.3377 -0.4560 35008TIP3 H161598 6.252 5.422 1.734 -0.1691 1.8459 -0.4138 35008TIP3 H261599 6.129 5.509 1.745 0.8200 2.9375 3.1410 35009TIP3 OH261600 11.440 10.826 3.421 0.0631 0.3921 0.4025 35009TIP3 H161601 11.370 10.885 3.449 0.1057 0.2847 0.7351 35009TIP3 H261602 11.521 10.877 3.434 0.1972 -0.1349 1.7851 35010TIP3 OH261603 9.625 5.675 0.609 0.1972 0.1067 -0.1555 35010TIP3 H161604 9.611 5.712 0.522 -0.8940 1.6262 0.6306 35010TIP3 H261605 9.607 5.747 0.669 0.3190 -1.0772 1.3556 35011TIP3 OH261606 9.704 7.822 11.286 0.7282 -0.0809 0.2357 35011TIP3 H161607 9.710 7.817 11.191 -2.9449 2.2085 -0.3387 35011TIP3 H261608 9.763 7.893 11.311 0.7816 0.1367 -0.4980 35012TIP3 OH261609 2.184 10.696 11.236 0.4490 0.0217 -0.1636 35012TIP3 H161610 2.210 10.649 11.316 3.4439 0.2642 -0.8757 35012TIP3 H261611 2.148 10.628 11.179 2.2527 -0.9752 -0.1769 35013TIP3 OH261612 5.750 4.496 11.688 -0.3357 0.4036 -0.5819 35013TIP3 H161613 5.741 4.509 11.593 -1.8812 2.6790 -0.1980 35013TIP3 H261614 5.777 4.582 11.721 -2.3968 0.4069 1.3038 35014TIP3 OH261615 0.078 6.837 1.139 0.2723 -0.0947 0.4012 35014TIP3 H161616 0.084 6.868 1.049 -1.6689 0.1960 0.3279 35014TIP3 H261617 0.118 6.750 1.137 0.5721 0.0492 -0.6527 35015TIP3 OH261618 4.335 7.269 4.615 0.1956 0.4365 -0.0369 35015TIP3 H161619 4.302 7.224 4.694 -2.4178 0.2432 -1.1462 35015TIP3 H261620 4.396 7.335 4.649 -1.2659 0.7362 2.2240 35016TIP3 OH261621 9.726 2.694 4.265 -0.2322 0.1939 -0.0779 35016TIP3 H161622 9.638 2.715 4.235 -1.1871 -3.8872 -0.7585 35016TIP3 H261623 9.718 2.689 4.360 -0.8361 -0.4154 -0.1519 35017TIP3 OH261624 8.865 10.380 3.461 -0.0285 -0.4822 0.5538 35017TIP3 H161625 8.911 10.331 3.393 -0.7567 0.2766 -0.5118 35017TIP3 H261626 8.843 10.315 3.527 0.4720 -1.2863 -0.0605 35018TIP3 OH261627 6.021 0.285 12.788 0.3205 -0.0078 0.0434 35018TIP3 H161628 5.971 0.278 12.707 0.3557 -2.0476 0.1399 35018TIP3 H261629 6.088 0.351 12.770 0.2043 -0.2783 -1.5101 35019TIP3 OH261630 2.125 2.121 1.018 0.3799 0.1708 -0.4155 35019TIP3 H161631 2.114 2.120 0.923 0.9800 -0.1251 -0.4887 35019TIP3 H261632 2.175 2.201 1.035 -0.4565 0.6691 -0.2555 35020TIP3 OH261633 3.556 5.507 3.895 0.3132 0.5508 0.1841 35020TIP3 H161634 3.586 5.486 3.983 1.1774 -2.0278 -0.6375 35020TIP3 H261635 3.630 5.553 3.855 1.1428 -0.9832 -0.1154 35021TIP3 OH261636 4.547 2.794 11.765 -0.2351 -0.8301 0.6468 35021TIP3 H161637 4.574 2.747 11.686 -0.0326 -0.1023 0.2783 35021TIP3 H261638 4.560 2.731 11.836 -1.1603 -1.7625 0.0220 35022TIP3 OH261639 7.929 1.261 1.204 -0.6079 -0.2894 0.1978 35022TIP3 H161640 7.879 1.342 1.205 -0.1016 0.1091 -1.6283 35022TIP3 H261641 8.003 1.277 1.262 -0.4184 0.6444 -0.2755 35023TIP3 OH261642 3.669 1.130 12.684 0.4810 -0.1415 0.0534 35023TIP3 H161643 3.614 1.208 12.677 1.7138 0.7933 0.2941 35023TIP3 H261644 3.613 1.064 12.724 -0.1171 1.1587 1.4782 35024TIP3 OH261645 6.455 1.271 11.850 -0.5516 0.6488 0.3410 35024TIP3 H161646 6.381 1.289 11.907 -0.1375 -0.5819 1.3069 35024TIP3 H261647 6.503 1.201 11.894 -0.1374 -0.2495 -1.4389 35025TIP3 OH261648 1.040 9.927 4.983 0.4569 0.2007 -0.6992 35025TIP3 H161649 0.979 9.998 5.004 -0.0711 -0.7172 1.0885 35025TIP3 H261650 1.125 9.959 5.011 0.2409 0.1884 -0.0133 35026TIP3 OH261651 2.525 1.711 0.813 0.0291 0.8109 -0.0500 35026TIP3 H161652 2.437 1.718 0.776 0.3053 -0.8436 -1.1387 35026TIP3 H261653 2.515 1.655 0.890 0.1875 0.1746 -0.4821 35027TIP3 OH261654 10.123 7.513 0.334 -0.9961 0.1974 -0.7663 35027TIP3 H161655 10.078 7.517 0.419 -0.0677 -0.5251 -0.2170 35027TIP3 H261656 10.135 7.419 0.318 0.9862 0.3462 -0.4836 35028TIP3 OH261657 7.692 5.796 11.745 0.0693 0.2363 -0.2834 35028TIP3 H161658 7.769 5.793 11.687 1.5269 0.0812 1.5716 35028TIP3 H261659 7.695 5.884 11.784 -1.7710 0.8970 -1.5161 35029TIP3 OH261660 10.378 5.956 5.112 -0.1651 0.0085 -0.3119 35029TIP3 H161661 10.302 5.898 5.101 -0.7399 1.0829 -2.4074 35029TIP3 H261662 10.351 6.039 5.074 1.1180 1.3074 1.4310 35030TIP3 OH261663 5.978 1.321 2.607 0.3824 0.2854 -1.1133 35030TIP3 H161664 5.908 1.325 2.542 0.9247 1.3989 -1.6476 35030TIP3 H261665 6.010 1.231 2.601 -0.4762 -0.0148 -1.4144 35031TIP3 OH261666 2.966 4.540 12.823 0.0705 0.2575 0.0100 35031TIP3 H161667 3.025 4.498 12.886 0.5851 -0.8231 -1.1376 35031TIP3 H261668 2.933 4.467 12.770 -3.0899 0.6921 1.1898 35032TIP3 OH261669 11.507 4.517 13.271 -0.1976 0.0908 0.0113 35032TIP3 H161670 11.491 4.601 13.228 2.5165 0.9358 0.4582 35032TIP3 H261671 11.578 4.534 13.333 -2.3612 -1.6108 3.2488 35033TIP3 OH261672 3.587 6.284 3.202 -0.3132 -0.4234 0.0887 35033TIP3 H161673 3.532 6.362 3.203 -1.6743 -1.3411 0.3587 35033TIP3 H261674 3.529 6.214 3.171 1.0581 -1.2110 -0.8198 35034TIP3 OH261675 4.377 11.106 3.587 0.8960 -0.1375 -0.6779 35034TIP3 H161676 4.360 11.149 3.671 0.0645 -0.3660 -0.7252 35034TIP3 H261677 4.469 11.127 3.568 1.0524 0.0258 0.2187 35035TIP3 OH261678 10.564 10.303 1.302 -0.3374 0.4910 -0.7922 35035TIP3 H161679 10.604 10.376 1.255 0.7125 -0.7843 -1.9867 35035TIP3 H261680 10.632 10.273 1.362 -0.4798 0.0420 -0.8498 35036TIP3 OH261681 11.158 6.720 10.407 -0.7478 0.1541 -0.3197 35036TIP3 H161682 11.113 6.805 10.407 1.2389 1.2570 -0.6236 35036TIP3 H261683 11.212 6.722 10.329 1.7868 0.0029 1.3140 35037TIP3 OH261684 10.162 4.986 3.315 -0.2509 -0.0302 0.4830 35037TIP3 H161685 10.070 4.965 3.302 0.3318 -2.0099 -0.9384 35037TIP3 H261686 10.177 4.969 3.408 -1.2614 0.0927 0.6791 35038TIP3 OH261687 8.541 0.448 3.778 0.3184 0.1187 -0.1872 35038TIP3 H161688 8.550 0.449 3.874 -0.7563 -1.4056 -0.0333 35038TIP3 H261689 8.622 0.408 3.747 -0.0323 -0.9551 0.2254 35039TIP3 OH261690 10.837 6.963 4.704 0.5933 0.0039 0.4377 35039TIP3 H161691 10.786 6.939 4.781 0.2868 1.7843 0.8340 35039TIP3 H261692 10.829 7.058 4.699 -1.8229 -0.2077 -3.5006 35040TIP3 OH261693 2.609 5.207 3.958 0.7362 -0.0749 -0.3858 35040TIP3 H161694 2.542 5.155 4.004 -0.0109 1.7303 0.6913 35040TIP3 H261695 2.678 5.221 4.023 0.8189 0.4477 -0.5737 35041TIP3 OH261696 7.147 6.243 1.696 -0.0715 -0.3962 -0.1371 35041TIP3 H161697 7.209 6.268 1.764 -0.4606 -0.1562 0.1332 35041TIP3 H261698 7.121 6.326 1.656 1.0805 -0.6192 -1.3988 35042TIP3 OH261699 0.065 9.826 0.418 -0.0739 0.5168 -0.3769 35042TIP3 H161700 0.119 9.755 0.383 -0.0780 0.4415 -0.2292 35042TIP3 H261701 0.048 9.801 0.509 -0.4176 0.5010 -0.4426 35043TIP3 OH261702 0.675 1.648 12.362 -0.1874 -0.7645 -0.1803 35043TIP3 H161703 0.734 1.724 12.365 -1.0595 0.0546 -2.1233 35043TIP3 H261704 0.726 1.580 12.316 -0.3763 -0.3991 -0.9441 35044TIP3 OH261705 9.428 2.166 0.557 -0.0154 0.1510 -0.3599 35044TIP3 H161706 9.447 2.074 0.542 0.5657 0.2696 -0.3584 35044TIP3 H261707 9.428 2.206 0.470 -1.7791 -0.1219 -0.5225 35045TIP3 OH261708 0.214 7.602 0.993 -0.1503 -0.1613 -0.1504 35045TIP3 H161709 0.234 7.509 0.984 1.6312 0.2230 -0.4199 35045TIP3 H261710 0.156 7.607 1.069 0.5990 -1.3671 0.5227 35046TIP3 OH261711 11.562 5.942 10.375 -0.1626 -0.2273 -0.2907 35046TIP3 H161712 11.620 5.994 10.320 0.6430 -0.2858 0.4933 35046TIP3 H261713 11.502 6.005 10.415 0.8414 0.1241 0.6975 35047TIP3 OH261714 10.977 2.821 1.187 -0.1407 0.0512 -0.0720 35047TIP3 H161715 11.005 2.809 1.097 1.0094 -0.9300 0.3886 35047TIP3 H261716 11.050 2.866 1.230 -0.3616 -0.1400 0.5253 35048TIP3 OH261717 3.179 10.212 4.916 0.6987 -0.8080 0.5309 35048TIP3 H161718 3.124 10.259 4.977 1.6787 0.6526 0.3357 35048TIP3 H261719 3.129 10.210 4.834 0.8236 0.2979 0.4218 35049TIP3 OH261720 8.202 3.258 3.664 0.0124 0.9895 -0.0886 35049TIP3 H161721 8.155 3.175 3.677 0.5667 0.8015 0.8098 35049TIP3 H261722 8.254 3.268 3.744 0.6687 1.7339 -0.6055 35050TIP3 OH261723 6.667 10.711 2.822 0.0551 -0.0163 0.0910 35050TIP3 H161724 6.612 10.655 2.877 0.1000 0.1478 0.3058 35050TIP3 H261725 6.630 10.799 2.831 -0.5968 -0.1669 -1.0059 35051TIP3 OH261726 7.149 6.113 0.384 0.0222 -0.4321 -0.3406 35051TIP3 H161727 7.202 6.188 0.410 -0.2231 0.8602 -3.1593 35051TIP3 H261728 7.211 6.039 0.381 0.4550 -0.1914 1.5910 35052TIP3 OH261729 2.123 10.134 11.890 -0.6870 -0.5224 0.3887 35052TIP3 H161730 2.102 10.227 11.885 -4.5128 -1.1875 0.9277 35052TIP3 H261731 2.131 10.116 11.984 3.4066 -0.3045 0.2762 35053TIP3 OH261732 8.958 2.160 10.783 -0.1056 -0.2720 1.0953 35053TIP3 H161733 8.978 2.068 10.800 -1.1972 -0.6943 0.2080 35053TIP3 H261734 8.959 2.201 10.869 -3.1936 -1.8602 2.0084 35054TIP3 OH261735 1.797 1.277 10.395 -0.3402 -0.5048 0.0071 35054TIP3 H161736 1.851 1.344 10.353 -1.2149 0.0398 -0.2687 35054TIP3 H261737 1.818 1.196 10.348 -1.0569 0.0333 -1.2970 35055TIP3 OH261738 2.686 0.601 4.374 0.7544 0.4266 0.1983 35055TIP3 H161739 2.698 0.535 4.305 -2.2047 -1.5916 1.4123 35055TIP3 H261740 2.702 0.554 4.455 -1.3460 1.1355 1.0993 35056TIP3 OH261741 8.410 4.784 2.117 -0.0007 0.2549 0.0519 35056TIP3 H161742 8.380 4.805 2.206 -0.9180 -1.5839 0.2121 35056TIP3 H261743 8.330 4.785 2.064 0.5174 1.1704 -0.7613 35057TIP3 OH261744 2.751 6.068 0.919 -0.8279 -0.2879 -0.5920 35057TIP3 H161745 2.697 6.107 0.987 -1.1303 0.6723 -1.3581 35057TIP3 H261746 2.837 6.056 0.961 -1.3089 -0.7433 0.2789 35058TIP3 OH261747 6.560 3.027 3.679 -0.0955 0.3315 0.5557 35058TIP3 H161748 6.503 2.967 3.632 -2.7236 3.4663 -0.6023 35058TIP3 H261749 6.503 3.100 3.705 3.0019 2.8633 0.9061 35059TIP3 OH261750 7.730 1.963 0.705 -0.0737 -0.3608 -0.4198 35059TIP3 H161751 7.807 1.948 0.650 1.0254 -0.4980 1.0844 35059TIP3 H261752 7.665 1.900 0.674 0.2351 0.0619 -2.0132 35060TIP3 OH261753 4.535 5.513 0.508 0.4454 0.9186 -0.3847 35060TIP3 H161754 4.565 5.599 0.478 -0.0249 1.0287 -0.5429 35060TIP3 H261755 4.447 5.528 0.540 -0.0642 0.3006 -1.4320 35061TIP3 OH261756 0.820 3.355 1.662 0.0984 0.3912 0.6717 35061TIP3 H161757 0.890 3.384 1.604 1.0703 0.5320 1.8756 35061TIP3 H261758 0.781 3.437 1.694 -0.0182 0.3209 0.7099 35062TIP3 OH261759 8.672 5.794 12.408 0.1129 -0.3544 -0.2214 35062TIP3 H161760 8.673 5.747 12.492 1.9068 0.4211 0.2427 35062TIP3 H261761 8.761 5.827 12.398 -0.9181 2.6336 -0.6786 35063TIP3 OH261762 10.656 2.203 2.200 0.3367 -0.2518 -0.6419 35063TIP3 H161763 10.575 2.251 2.183 0.2048 -0.0427 0.5408 35063TIP3 H261764 10.637 2.113 2.171 -0.4287 -0.2792 -0.0924 35064TIP3 OH261765 6.801 6.760 12.593 -0.4085 -0.0068 -0.6571 35064TIP3 H161766 6.861 6.823 12.553 -0.5773 0.7390 0.2289 35064TIP3 H261767 6.856 6.686 12.617 0.7871 1.6848 2.5292 35065TIP3 OH261768 0.553 6.028 2.763 -0.3385 -0.4393 1.1819 35065TIP3 H161769 0.625 6.091 2.761 -1.4151 0.8520 1.6847 35065TIP3 H261770 0.478 6.079 2.792 -1.3839 -1.8414 1.0157 35066TIP3 OH261771 2.275 8.218 13.391 -0.0995 0.2359 -0.0334 35066TIP3 H161772 2.320 8.147 13.345 -0.5150 -0.7540 1.0649 35066TIP3 H261773 2.192 8.228 13.345 0.0646 0.1914 -0.3416 35067TIP3 OH261774 10.699 2.913 2.885 0.3876 0.5233 -0.1673 35067TIP3 H161775 10.730 2.828 2.853 0.2566 0.1150 0.7817 35067TIP3 H261776 10.657 2.894 2.968 -0.4432 1.4007 -0.3718 35068TIP3 OH261777 3.750 7.226 1.631 -0.4476 -0.6598 0.2041 35068TIP3 H161778 3.736 7.243 1.724 -0.6473 -0.0266 0.0612 35068TIP3 H261779 3.822 7.163 1.629 0.6237 0.5043 0.7411 35069TIP3 OH261780 7.389 6.211 3.866 -0.3234 0.0124 0.1677 35069TIP3 H161781 7.359 6.264 3.940 -0.2023 -1.0100 0.9578 35069TIP3 H261782 7.310 6.165 3.836 0.1214 -1.6693 1.4193 35070TIP3 OH261783 10.856 0.300 1.299 -0.1963 -0.2785 -0.0474 35070TIP3 H161784 10.917 0.365 1.263 1.4342 -1.4960 0.4029 35070TIP3 H261785 10.912 0.233 1.336 -1.8425 -1.6993 -0.0135 35071TIP3 OH261786 8.577 4.092 4.779 -0.1879 -0.2374 0.0053 35071TIP3 H161787 8.559 4.182 4.804 -1.8049 -0.3360 -0.7170 35071TIP3 H261788 8.523 4.076 4.702 1.1948 -1.3750 -0.7941 35072TIP3 OH261789 0.461 10.319 1.681 -0.2939 0.2919 -0.3547 35072TIP3 H161790 0.420 10.370 1.750 2.1743 1.0792 0.6680 35072TIP3 H261791 0.399 10.250 1.661 -1.8301 1.0772 1.4163 35073TIP3 OH261792 2.074 2.663 10.739 -0.6335 -0.3039 -0.0195 35073TIP3 H161793 2.125 2.614 10.674 0.1182 -1.8252 1.6562 35073TIP3 H261794 2.121 2.746 10.747 -1.0252 0.1317 -1.7534 35074TIP3 OH261795 0.787 5.073 3.731 -0.3092 -0.4425 -0.0368 35074TIP3 H161796 0.871 5.116 3.746 -0.5352 -0.0378 0.0759 35074TIP3 H261797 0.770 5.085 3.637 0.5841 -2.0353 -0.4446 35075TIP3 OH261798 0.528 0.750 12.808 -0.2777 -0.0990 0.9896 35075TIP3 H161799 0.597 0.695 12.771 0.3938 1.7535 -0.7173 35075TIP3 H261800 0.568 0.789 12.886 -0.1613 -0.7047 1.2353 35076TIP3 OH261801 -0.029 10.502 3.927 0.1150 0.2088 -0.5203 35076TIP3 H161802 0.019 10.577 3.892 -0.6728 0.5237 -0.9707 35076TIP3 H261803 0.033 10.457 3.984 0.1840 2.0646 0.9883 35077TIP3 OH261804 11.435 3.181 2.853 0.0869 0.4608 -0.0589 35077TIP3 H161805 11.441 3.258 2.795 -1.1619 -0.0292 -0.8916 35077TIP3 H261806 11.413 3.218 2.938 1.3920 1.1587 -0.0054 35078TIP3 OH261807 3.450 9.679 13.488 0.4066 -0.4143 -0.0575 35078TIP3 H161808 3.451 9.588 13.459 -2.6642 -1.1376 1.6658 35078TIP3 H261809 3.445 9.675 13.583 -0.4228 1.5222 0.0441 35079TIP3 OH261810 0.939 1.188 4.322 -0.1153 0.4975 0.0701 35079TIP3 H161811 0.906 1.229 4.402 -0.7117 -2.5107 1.5187 35079TIP3 H261812 0.887 1.108 4.314 0.5701 0.2603 -2.8700 35080TIP3 OH261813 9.644 6.703 3.612 -0.3138 -0.4994 0.1246 35080TIP3 H161814 9.726 6.671 3.575 -0.0646 -1.8106 1.7111 35080TIP3 H261815 9.669 6.773 3.671 -0.4708 -0.0840 -0.2927 35081TIP3 OH261816 1.101 6.881 11.992 -0.9703 0.3351 0.4112 35081TIP3 H161817 1.144 6.927 12.064 -0.7319 0.8039 -0.0224 35081TIP3 H261818 1.109 6.941 11.918 1.0086 -1.1579 -0.6802 35082TIP3 OH261819 10.008 6.112 12.844 -0.5948 0.1491 -0.4406 35082TIP3 H161820 10.012 6.103 12.749 0.1867 1.6733 -0.5922 35082TIP3 H261821 10.054 6.194 12.862 0.1460 -0.5998 1.3428 35083TIP3 OH261822 9.851 5.201 4.561 0.0879 0.4207 -0.0816 35083TIP3 H161823 9.811 5.154 4.634 -0.0321 -0.6031 -0.7846 35083TIP3 H261824 9.810 5.287 4.563 -0.8025 0.0025 0.3223 35084TIP3 OH261825 10.050 1.463 12.712 0.6218 -0.1918 0.0242 35084TIP3 H161826 10.130 1.473 12.662 1.0115 1.5392 0.9047 35084TIP3 H261827 10.078 1.469 12.803 -0.3903 -0.5847 0.3723 35085TIP3 OH261828 7.517 2.932 2.167 -1.0468 0.5152 0.4800 35085TIP3 H161829 7.455 2.871 2.127 -0.7636 -0.2438 1.1562 35085TIP3 H261830 7.583 2.875 2.207 -0.9872 1.2618 1.4706 35086TIP3 OH261831 1.339 2.897 13.303 0.2900 0.6134 0.4103 35086TIP3 H161832 1.415 2.954 13.312 -0.0841 0.9356 1.8974 35086TIP3 H261833 1.273 2.952 13.260 0.1389 1.1335 1.2705 35087TIP3 OH261834 1.239 6.771 0.236 0.5591 -0.1061 0.4481 35087TIP3 H161835 1.314 6.737 0.285 1.1377 -0.3756 -0.6080 35087TIP3 H261836 1.167 6.713 0.261 0.7730 -0.0719 1.1871 35088TIP3 OH261837 5.896 7.396 1.912 0.2656 0.5381 0.8084 35088TIP3 H161838 5.840 7.319 1.901 0.6636 0.4507 -0.8994 35088TIP3 H261839 5.858 7.443 1.986 -0.5749 -0.7845 1.2523 35089TIP3 OH261840 10.495 5.694 11.950 0.1739 0.0388 -0.6573 35089TIP3 H161841 10.417 5.684 11.894 1.7476 -0.7955 -2.8709 35089TIP3 H261842 10.569 5.684 11.889 2.0371 -1.2664 1.6714 35090TIP3 OH261843 0.574 5.773 1.484 -0.3842 -0.0299 -0.0670 35090TIP3 H161844 0.584 5.748 1.576 0.1389 -0.5496 -0.2584 35090TIP3 H261845 0.664 5.787 1.454 -0.1727 -3.4425 -1.4624 35091TIP3 OH261846 5.296 2.974 9.577 -0.2681 -0.9108 -0.0679 35091TIP3 H161847 5.303 3.069 9.576 2.9230 -1.0077 -2.1635 35091TIP3 H261848 5.332 2.948 9.662 0.1900 -0.2826 -0.0660 35092TIP3 OH261849 9.361 8.075 4.435 0.0826 0.4571 -1.1536 35092TIP3 H161850 9.320 8.155 4.401 0.2703 0.8469 -0.4855 35092TIP3 H261851 9.448 8.104 4.465 -0.5660 0.4362 0.9025 35093TIP3 OH261852 8.843 1.619 0.937 -0.4129 0.5914 0.1192 35093TIP3 H161853 8.895 1.699 0.948 0.9726 -0.5072 2.2415 35093TIP3 H261854 8.761 1.638 0.983 -0.9017 1.4485 -1.0670 35094TIP3 OH261855 8.158 5.186 13.330 0.1846 0.2565 -0.4547 35094TIP3 H161856 8.236 5.133 13.345 -0.6947 -1.0790 -0.3887 35094TIP3 H261857 8.154 5.196 13.235 1.1316 1.4524 -0.3834 35095TIP3 OH261858 7.321 2.925 3.843 -0.1181 -0.8683 0.4246 35095TIP3 H161859 7.403 2.898 3.800 -1.1372 0.7733 -2.8717 35095TIP3 H261860 7.252 2.893 3.785 -1.6631 0.8702 1.2214 35096TIP3 OH261861 11.041 7.345 3.123 -0.5219 -0.3828 -0.1956 35096TIP3 H161862 10.995 7.406 3.180 0.1985 -1.5328 1.7261 35096TIP3 H261863 11.110 7.308 3.178 0.4468 -1.3192 -1.9396 35097TIP3 OH261864 2.421 8.920 3.073 0.0707 0.1388 0.1770 35097TIP3 H161865 2.367 8.999 3.078 -1.1192 -0.6926 0.7781 35097TIP3 H261866 2.359 8.848 3.075 0.9064 -0.8480 -3.0342 35098TIP3 OH261867 0.098 1.430 1.808 -0.3666 -0.1748 -0.1919 35098TIP3 H161868 0.167 1.451 1.745 -1.0137 -0.8246 -1.1370 35098TIP3 H261869 0.017 1.455 1.765 -0.8576 -1.1280 0.1514 35099TIP3 OH261870 10.789 7.389 2.083 1.0539 0.0876 0.2453 35099TIP3 H161871 10.785 7.305 2.128 -0.8698 0.0420 0.0787 35099TIP3 H261872 10.845 7.443 2.138 2.4596 -1.3210 0.2765 35100TIP3 OH261873 5.468 4.126 1.915 0.4035 0.2729 -0.0332 35100TIP3 H161874 5.411 4.071 1.861 -0.5504 0.0863 1.1029 35100TIP3 H261875 5.419 4.138 1.996 1.1647 1.7229 0.2546 35101TIP3 OH261876 1.988 5.413 1.347 -0.6929 -0.0517 -0.2781 35101TIP3 H161877 2.022 5.381 1.263 0.2150 -2.0545 0.7749 35101TIP3 H261878 1.900 5.377 1.351 0.0655 -1.9861 0.5712 35102TIP3 OH261879 2.240 3.805 12.580 -0.0834 0.5542 -0.3439 35102TIP3 H161880 2.211 3.724 12.537 0.4952 -0.0346 0.3447 35102TIP3 H261881 2.177 3.871 12.551 -1.2335 -0.3722 -0.0421 35103TIP3 OH261882 3.505 5.491 4.184 -0.7474 0.1563 0.2214 35103TIP3 H161883 3.458 5.408 4.173 0.1215 -0.6023 1.7735 35103TIP3 H261884 3.512 5.501 4.279 2.6081 -0.0419 0.1207 35104TIP3 OH261885 3.780 2.318 0.877 -0.3656 -0.3737 0.2821 35104TIP3 H161886 3.870 2.285 0.878 0.3599 1.4636 -0.4556 35104TIP3 H261887 3.728 2.244 0.846 1.0132 -1.2098 -0.1012 35105TIP3 OH261888 10.107 8.704 3.753 -0.0296 0.4480 0.2717 35105TIP3 H161889 10.161 8.652 3.812 0.1256 -0.0776 -0.3293 35105TIP3 H261890 10.123 8.667 3.667 -1.0038 0.5762 0.0263 35106TIP3 OH261891 2.252 2.557 11.924 -0.0626 -0.0534 -0.0760 35106TIP3 H161892 2.206 2.627 11.878 -1.7795 -0.4789 0.9245 35106TIP3 H261893 2.317 2.526 11.861 -1.2196 0.4922 -1.6000 35107TIP3 OH261894 9.879 10.652 4.581 -0.4870 -0.1897 0.1106 35107TIP3 H161895 9.966 10.658 4.622 -0.3406 -0.3489 -0.1712 35107TIP3 H261896 9.871 10.560 4.556 -0.4036 -0.0150 -0.5749 35108TIP3 OH261897 8.546 1.730 13.037 -0.2085 0.3231 0.0480 35108TIP3 H161898 8.522 1.802 12.979 -1.4097 0.5285 0.7647 35108TIP3 H261899 8.624 1.692 12.997 -0.2458 1.2758 -0.9799 35109TIP3 OH261900 5.265 0.559 0.004 0.0864 -0.7666 -0.5192 35109TIP3 H161901 5.288 0.620 0.075 1.0583 -0.7275 -0.8543 35109TIP3 H261902 5.286 0.606 -0.076 -1.3539 -0.6716 -0.8716 35110TIP3 OH261903 6.858 4.689 2.621 -0.5037 0.3109 0.4470 35110TIP3 H161904 6.935 4.636 2.602 -1.0809 -0.3608 -0.1144 35110TIP3 H261905 6.885 4.779 2.607 0.4563 0.1650 1.2553 35111TIP3 OH261906 2.833 6.130 9.885 -0.3339 0.3167 0.1469 35111TIP3 H161907 2.795 6.145 9.799 0.7927 0.0736 -0.4196 35111TIP3 H261908 2.888 6.052 9.874 1.8192 1.7249 0.3958 35112TIP3 OH261909 9.631 6.616 10.781 0.1518 -0.0151 -0.2228 35112TIP3 H161910 9.535 6.618 10.785 0.0777 -0.4996 -1.4279 35112TIP3 H261911 9.653 6.676 10.711 0.7359 0.0456 0.0113 35113TIP3 OH261912 5.352 1.056 1.201 0.2958 -0.1472 0.0370 35113TIP3 H161913 5.387 1.144 1.211 1.1944 -0.3882 -0.7694 35113TIP3 H261914 5.396 1.004 1.268 -0.9489 0.1936 1.1473 35114TIP3 OH261915 2.689 4.721 2.980 -0.7985 0.1403 -0.5401 35114TIP3 H161916 2.640 4.738 3.061 1.6631 -1.4206 1.4343 35114TIP3 H261917 2.744 4.798 2.969 -1.5807 0.6286 -1.1243 35115TIP3 OH261918 10.520 3.913 1.148 -0.0327 -0.1186 0.0727 35115TIP3 H161919 10.530 3.996 1.195 0.7569 0.9307 -1.8387 35115TIP3 H261920 10.604 3.869 1.159 -0.6972 -1.0678 1.7128 35116TIP3 OH261921 8.107 8.691 1.842 0.1235 -0.2494 -0.6767 35116TIP3 H161922 8.183 8.644 1.877 -0.8231 -1.2331 0.1418 35116TIP3 H261923 8.099 8.769 1.898 -0.6452 -1.1858 0.5921 35117TIP3 OH261924 1.121 4.219 11.119 -0.4150 -0.1517 0.2234 35117TIP3 H161925 1.097 4.285 11.054 -1.1798 -0.5669 0.0657 35117TIP3 H261926 1.040 4.203 11.168 0.1073 0.0225 1.1618 35118TIP3 OH261927 7.000 4.780 4.114 0.0643 0.1576 -0.1076 35118TIP3 H161928 7.079 4.735 4.146 0.1644 0.0470 -0.5035 35118TIP3 H261929 7.021 4.873 4.120 1.8017 0.1980 -3.8980 35119TIP3 OH261930 3.286 8.855 9.234 -0.0265 0.1284 -0.7518 35119TIP3 H161931 3.288 8.917 9.161 2.1294 -0.2889 -1.1119 35119TIP3 H261932 3.335 8.898 9.304 1.3814 -1.0512 -0.9646 35120TIP3 OH261933 5.140 3.939 4.775 -0.3035 0.2528 -0.7478 35120TIP3 H161934 5.216 3.961 4.828 1.7441 -1.6761 -2.6726 35120TIP3 H261935 5.112 3.854 4.808 1.5536 -1.4187 -3.0774 35121TIP3 OH261936 3.286 5.406 12.055 0.0819 -0.0432 -0.6166 35121TIP3 H161937 3.329 5.389 12.139 -1.8743 -0.4863 0.3563 35121TIP3 H261938 3.322 5.340 11.996 0.2602 -0.8141 0.3218 35122TIP3 OH261939 10.316 4.438 4.406 -0.0697 0.1675 0.5711 35122TIP3 H161940 10.281 4.452 4.318 0.1723 -1.3977 0.2046 35122TIP3 H261941 10.243 4.403 4.456 0.2140 -0.4952 0.5385 35123TIP3 OH261942 1.617 3.387 4.066 0.3320 -0.0500 0.1497 35123TIP3 H161943 1.552 3.439 4.114 -0.4345 0.3340 -1.2481 35123TIP3 H261944 1.577 3.300 4.058 -0.8200 0.6207 -2.1437 35124TIP3 OH261945 11.211 7.718 1.782 0.3378 0.1548 0.1083 35124TIP3 H161946 11.133 7.672 1.751 -0.4236 1.0875 0.6048 35124TIP3 H261947 11.203 7.717 1.877 -0.2977 2.2990 0.1201 35125TIP3 OH261948 9.363 11.132 2.271 -0.2950 -0.4985 -0.0032 35125TIP3 H161949 9.391 11.078 2.345 -2.9581 -1.1424 0.6240 35125TIP3 H261950 9.282 11.090 2.240 -2.6656 3.1810 0.6388 35126TIP3 OH261951 10.920 6.860 10.154 0.0046 0.5257 0.8657 35126TIP3 H161952 11.012 6.836 10.149 0.0539 0.9117 -0.3075 35126TIP3 H261953 10.874 6.783 10.119 -0.0507 0.6999 0.5458 35127TIP3 OH261954 8.342 11.393 4.412 0.1185 -0.4188 0.1119 35127TIP3 H161955 8.278 11.325 4.394 1.2688 -1.6682 0.5346 35127TIP3 H261956 8.395 11.398 4.332 0.0596 -0.0206 0.0936 35128TIP3 OH261957 4.797 5.251 2.472 -0.2332 0.8596 0.0590 35128TIP3 H161958 4.833 5.213 2.552 0.2722 0.3135 -0.4207 35128TIP3 H261959 4.873 5.284 2.424 -0.2578 -0.9445 -1.3029 35129TIP3 OH261960 0.941 7.231 4.766 0.3041 -0.2142 -0.2940 35129TIP3 H161961 1.025 7.185 4.774 0.1855 -0.3428 0.2608 35129TIP3 H261962 0.939 7.262 4.676 0.9514 -0.2153 -0.3142 35130TIP3 OH261963 3.109 11.395 1.504 -0.7333 0.2487 0.6559 35130TIP3 H161964 3.059 11.411 1.424 0.4657 1.3777 0.0932 35130TIP3 H261965 3.058 11.330 1.552 -0.5576 -1.9248 -1.9055 35131TIP3 OH261966 1.750 7.136 3.295 0.5081 -0.1508 -0.2865 35131TIP3 H161967 1.820 7.073 3.278 0.2909 -0.5389 0.2421 35131TIP3 H261968 1.791 7.221 3.279 0.7509 -0.4245 -1.1745 35132TIP3 OH261969 4.864 6.472 2.515 0.0102 -0.3499 0.0916 35132TIP3 H161970 4.920 6.395 2.508 1.5034 0.8025 -1.5880 35132TIP3 H261971 4.809 6.455 2.591 1.6813 -2.1668 0.9757 35133TIP3 OH261972 1.441 0.165 2.794 -0.2960 0.3657 -0.0268 35133TIP3 H161973 1.390 0.208 2.725 -1.3907 1.9583 1.6588 35133TIP3 H261974 1.448 0.074 2.765 -2.3228 0.5581 -1.3527 35134TIP3 OH261975 7.379 9.280 2.702 0.3769 -0.5319 -0.3703 35134TIP3 H161976 7.443 9.318 2.643 0.2174 2.6258 1.2690 35134TIP3 H261977 7.306 9.342 2.702 0.0916 -0.6995 2.5148 35135TIP3 OH261978 8.105 4.849 12.308 -0.3308 0.7101 -0.2577 35135TIP3 H161979 8.196 4.821 12.299 -1.1139 -2.1343 -0.2965 35135TIP3 H261980 8.078 4.875 12.220 0.3638 1.3338 -0.2887 35136TIP3 OH261981 10.778 3.303 1.029 -0.4121 0.1526 -0.3014 35136TIP3 H161982 10.699 3.351 1.055 0.1962 1.2968 -0.4664 35136TIP3 H261983 10.848 3.344 1.079 0.0556 -1.0144 0.0237 35137TIP3 OH261984 6.721 6.595 4.113 0.4605 0.5643 0.2811 35137TIP3 H161985 6.731 6.587 4.018 0.7472 1.2604 0.2480 35137TIP3 H261986 6.731 6.505 4.146 2.0974 0.5552 -0.1786 35138TIP3 OH261987 7.267 0.465 0.656 -0.5273 -0.1237 0.1619 35138TIP3 H161988 7.344 0.425 0.696 -0.2462 -0.9406 -1.1204 35138TIP3 H261989 7.194 0.410 0.683 -0.1153 -1.7386 -1.7671 35139TIP3 OH261990 1.021 7.954 4.897 -0.2667 0.1261 -0.1018 35139TIP3 H161991 1.000 7.967 4.805 -1.0564 0.7143 0.1487 35139TIP3 H261992 1.117 7.960 4.901 -0.2940 1.1838 -0.7251 35140TIP3 OH261993 9.502 6.938 1.496 0.2515 -0.4663 0.0925 35140TIP3 H161994 9.519 7.031 1.479 1.0672 -0.8499 -1.3530 35140TIP3 H261995 9.517 6.928 1.590 0.9771 0.7035 0.1241 35141TIP3 OH261996 4.025 6.974 1.391 -0.3858 -0.5483 -0.4875 35141TIP3 H161997 4.001 6.894 1.344 0.2969 -1.4259 0.6110 35141TIP3 H261998 4.115 6.959 1.419 -1.1946 -0.6830 2.3161 35142TIP3 OH261999 4.544 11.214 0.684 -0.4856 -0.8770 0.4434 35142TIP3 H162000 4.502 11.196 0.599 -0.9030 0.5223 0.3315 35142TIP3 H262001 4.481 11.268 0.731 0.6193 0.1432 0.8038 35143TIP3 OH262002 7.904 8.583 2.637 0.1529 -0.1868 -0.2983 35143TIP3 H162003 7.898 8.514 2.571 0.1506 1.3394 -1.9546 35143TIP3 H262004 7.813 8.598 2.664 0.2765 -1.8277 1.2147 35144TIP3 OH262005 5.978 9.336 4.536 -0.0602 -0.5234 0.1727 35144TIP3 H162006 5.920 9.304 4.605 0.6209 -0.6711 0.6942 35144TIP3 H262007 5.934 9.314 4.454 0.2450 -2.5239 0.5087 35145TIP3 OH262008 2.404 10.301 3.226 -0.3828 0.1622 0.2769 35145TIP3 H162009 2.418 10.245 3.150 -0.1443 -0.7680 0.9941 35145TIP3 H262010 2.316 10.338 3.212 -0.2580 0.1726 -0.5437 35146TIP3 OH262011 2.115 9.860 1.523 -0.3064 0.4137 -0.1491 35146TIP3 H162012 2.193 9.914 1.515 0.5334 -0.8646 -0.8384 35146TIP3 H262013 2.070 9.869 1.439 0.7030 -1.2097 -0.9141 35147TIP3 OH262014 6.662 10.152 10.846 -0.0409 -0.1443 0.0084 35147TIP3 H162015 6.648 10.225 10.906 0.1072 1.0207 -1.3514 35147TIP3 H262016 6.577 10.139 10.804 0.1636 -0.1407 -0.4151 35148TIP3 OH262017 9.387 5.038 1.965 0.9935 0.9998 0.2859 35148TIP3 H162018 9.318 5.088 1.922 -1.1387 -0.2877 2.0175 35148TIP3 H262019 9.420 5.097 2.033 0.1024 0.8818 0.8265 35149TIP3 OH262020 4.254 5.059 11.597 -0.2496 -0.0547 -0.3252 35149TIP3 H162021 4.231 5.082 11.687 1.1435 0.7533 -0.1520 35149TIP3 H262022 4.259 4.964 11.597 -0.5237 -0.0724 0.3888 35150TIP3 OH262023 2.338 4.844 3.031 -0.2773 -0.1428 0.2523 35150TIP3 H162024 2.287 4.834 3.112 0.9801 -2.1237 0.8755 35150TIP3 H262025 2.321 4.763 2.982 1.5176 -0.4371 0.0668 35151TIP3 OH262026 0.754 4.011 0.109 0.2606 0.5988 0.6492 35151TIP3 H162027 0.769 3.966 0.191 -3.6239 0.6115 1.5766 35151TIP3 H262028 0.683 3.962 0.067 0.8954 1.6434 -1.8247 35152TIP3 OH262029 1.938 9.273 13.147 0.4397 0.1729 -0.0186 35152TIP3 H162030 1.897 9.358 13.128 -0.3848 0.0634 1.1938 35152TIP3 H262031 1.921 9.221 13.068 -1.3269 0.3149 0.2177 35153TIP3 OH262032 2.351 5.396 4.064 -0.3483 -0.1620 0.0287 35153TIP3 H162033 2.388 5.319 4.107 -0.6840 -0.5528 -0.3690 35153TIP3 H262034 2.381 5.390 3.973 -0.9019 -0.1698 -0.1557 35154TIP3 OH262035 9.024 7.029 0.496 -0.0231 -0.0466 0.5161 35154TIP3 H162036 9.044 6.961 0.431 -1.6744 -0.0435 -0.0443 35154TIP3 H262037 8.929 7.042 0.488 -0.3577 -0.3490 3.2360 35155TIP3 OH262038 11.157 10.695 3.408 0.2618 -0.5635 -0.4826 35155TIP3 H162039 11.152 10.680 3.314 -1.0858 1.0424 -0.7256 35155TIP3 H262040 11.250 10.683 3.429 1.1951 1.8666 -2.5991 35156TIP3 OH262041 5.018 3.809 4.049 0.1008 -0.0311 -0.2741 35156TIP3 H162042 4.936 3.859 4.052 1.3576 2.1671 -0.4580 35156TIP3 H262043 5.024 3.779 3.958 0.3429 1.4031 -0.7665 35157TIP3 OH262044 1.553 7.907 1.483 -0.1450 -0.5939 -0.1038 35157TIP3 H162045 1.647 7.917 1.473 0.1711 -1.4131 1.6247 35157TIP3 H262046 1.515 7.946 1.404 1.6285 -0.2621 -0.8192 35158TIP3 OH262047 2.388 7.436 9.426 0.2044 0.5277 0.0381 35158TIP3 H162048 2.473 7.476 9.408 -0.6759 1.7301 -1.7902 35158TIP3 H262049 2.386 7.358 9.371 -0.1815 0.9682 -0.5883 35159TIP3 OH262050 8.148 7.902 4.335 -0.1734 0.0110 -0.4516 35159TIP3 H162051 8.182 7.857 4.412 0.2027 -0.4119 -0.8588 35159TIP3 H262052 8.064 7.938 4.364 0.1798 0.2630 0.2886 35160TIP3 OH262053 5.616 4.246 0.042 -0.6499 -0.0067 -0.3366 35160TIP3 H162054 5.678 4.217 -0.025 -1.1740 -0.9895 -0.4181 35160TIP3 H262055 5.596 4.337 0.019 -0.0918 -0.0352 -0.9531 35161TIP3 OH262056 8.240 2.808 0.847 0.2776 0.1450 -0.5063 35161TIP3 H162057 8.329 2.786 0.821 -0.6171 -0.7805 -3.1064 35161TIP3 H262058 8.195 2.723 0.852 -0.1889 0.4673 2.1084 35162TIP3 OH262059 11.556 4.296 3.664 -0.0497 0.3781 0.8045 35162TIP3 H162060 11.472 4.341 3.654 -0.2710 -0.2224 -0.1374 35162TIP3 H262061 11.576 4.262 3.577 0.5972 -0.4908 1.2748 35163TIP3 OH262062 0.789 2.558 4.390 -0.4599 0.3020 -0.3659 35163TIP3 H162063 0.878 2.572 4.421 -0.5039 1.6401 -0.7896 35163TIP3 H262064 0.741 2.527 4.467 0.6604 -1.9193 -0.4616 35164TIP3 OH262065 1.960 9.213 4.112 0.1768 -0.2608 -0.2913 35164TIP3 H162066 1.938 9.127 4.074 1.2726 -0.5777 -0.2452 35164TIP3 H262067 1.911 9.216 4.194 -0.7545 -0.3541 -0.8216 35165TIP3 OH262068 4.080 2.232 12.183 0.3928 0.4476 -0.1851 35165TIP3 H162069 4.002 2.206 12.233 1.8749 -0.2975 1.8541 35165TIP3 H262070 4.084 2.327 12.194 1.0505 0.2400 1.7699 35166TIP3 OH262071 8.844 7.522 3.657 0.3684 -0.0907 -0.0411 35166TIP3 H162072 8.780 7.455 3.681 1.0539 -0.4011 0.9647 35166TIP3 H262073 8.793 7.603 3.653 -0.1352 -0.3788 0.4807 35167TIP3 OH262074 5.443 0.272 1.565 0.6060 0.2166 -0.6169 35167TIP3 H162075 5.361 0.227 1.541 -0.1727 2.0822 -1.6734 35167TIP3 H262076 5.460 0.244 1.654 -2.8748 1.9858 0.8137 35168TIP3 OH262077 8.280 7.082 2.386 -0.5410 -0.5149 -0.1899 35168TIP3 H162078 8.247 7.000 2.420 2.2231 -1.0563 1.5470 35168TIP3 H262079 8.358 7.057 2.336 -1.1037 0.8651 -1.8678 35169TIP3 OH262080 5.581 9.942 3.069 -0.4869 -0.2236 -0.3712 35169TIP3 H162081 5.565 10.025 3.114 1.6921 -0.4282 0.9312 35169TIP3 H262082 5.559 9.959 2.978 -1.0296 1.4913 0.0568 35170TIP3 OH262083 4.171 0.201 10.068 -0.5366 0.2998 -0.1787 35170TIP3 H162084 4.232 0.272 10.083 0.0134 -0.1349 -0.3130 35170TIP3 H262085 4.172 0.188 9.973 2.8073 -2.7919 0.0619 35171TIP3 OH262086 9.471 0.096 4.734 -0.0431 0.4211 0.2223 35171TIP3 H162087 9.527 0.019 4.748 -1.1213 0.0049 2.9142 35171TIP3 H262088 9.390 0.061 4.699 -0.3906 0.3472 1.0747 35172TIP3 OH262089 9.664 0.081 4.445 0.2355 0.1364 -0.4987 35172TIP3 H162090 9.663 0.064 4.539 0.1151 -0.2554 -0.5662 35172TIP3 H262091 9.614 0.008 4.408 -2.5644 1.9414 -0.5859 35173TIP3 OH262092 5.600 8.102 2.005 -0.5527 0.5063 0.1574 35173TIP3 H162093 5.634 8.031 2.060 -2.9982 0.7311 2.1395 35173TIP3 H262094 5.665 8.172 2.014 0.6216 -0.5471 0.2303 35174TIP3 OH262095 9.204 6.855 2.991 0.4037 -0.0165 -0.0617 35174TIP3 H162096 9.235 6.936 3.030 0.0007 0.2770 -0.3479 35174TIP3 H262097 9.135 6.824 3.051 0.9067 -0.4212 0.3206 35175TIP3 OH262098 2.690 8.703 4.675 0.5204 0.9392 0.2855 35175TIP3 H162099 2.736 8.619 4.679 1.0855 1.2802 1.3107 35175TIP3 H262100 2.760 8.769 4.680 0.0126 1.4701 0.4623 35176TIP3 OH262101 2.682 1.942 4.338 0.0010 -0.2992 -0.3083 35176TIP3 H162102 2.727 1.874 4.388 -0.6230 -1.7809 -1.6776 35176TIP3 H262103 2.693 1.916 4.247 -2.5741 -0.0814 -0.7492 35177TIP3 OH262104 1.798 5.975 3.932 -0.1653 0.0564 0.0922 35177TIP3 H162105 1.852 5.897 3.922 0.4188 0.3438 0.8688 35177TIP3 H262106 1.800 6.017 3.845 2.2982 0.9438 0.4963 35178TIP3 OH262107 5.164 5.926 2.876 -0.1785 0.1280 0.2398 35178TIP3 H162108 5.258 5.944 2.876 0.0490 -0.8751 1.4282 35178TIP3 H262109 5.158 5.831 2.865 -0.9843 0.0162 1.4603 35179TIP3 OH262110 6.317 3.728 13.635 -0.1065 0.3983 0.1059 35179TIP3 H162111 6.360 3.683 13.563 -0.0303 -1.7191 1.3870 35179TIP3 H262112 6.384 3.784 13.674 0.6181 -0.5176 0.1856 35180TIP3 OH262113 1.284 2.010 13.633 -0.1736 0.1794 0.4881 35180TIP3 H162114 1.259 2.087 13.582 -0.5240 1.1614 2.0544 35180TIP3 H262115 1.204 1.958 13.638 0.3562 -0.8879 -1.5239 35181TIP3 OH262116 2.744 10.045 4.702 -0.1967 -0.1726 0.2129 35181TIP3 H162117 2.747 10.047 4.797 2.4885 1.3049 0.2156 35181TIP3 H262118 2.766 9.954 4.679 3.3230 0.2844 1.1318 35182TIP3 OH262119 3.902 8.465 13.555 0.1553 0.4176 -0.3930 35182TIP3 H162120 3.908 8.378 13.595 1.3163 1.4057 1.7689 35182TIP3 H262121 3.844 8.453 13.480 0.5537 -2.2825 -0.3850 35183TIP3 OH262122 2.850 1.411 2.698 -0.4544 -0.1608 0.7534 35183TIP3 H162123 2.856 1.351 2.624 -0.7675 -1.2380 1.5887 35183TIP3 H262124 2.760 1.402 2.729 -0.3598 0.3688 1.2015 35184TIP3 OH262125 1.116 8.617 1.124 0.0488 -0.1778 0.3861 35184TIP3 H162126 1.069 8.698 1.103 -1.1969 -1.2191 -1.0983 35184TIP3 H262127 1.163 8.596 1.043 1.6452 -0.1448 1.2629 35185TIP3 OH262128 3.037 9.724 1.847 0.2891 0.3276 -0.4331 35185TIP3 H162129 3.059 9.632 1.837 0.6780 0.2279 1.0304 35185TIP3 H262130 2.996 9.749 1.765 -2.0280 -1.7657 -0.0071 35186TIP3 OH262131 7.134 7.402 3.131 0.4801 0.2708 -0.0732 35186TIP3 H162132 7.126 7.487 3.089 0.4099 -1.1975 -3.3379 35186TIP3 H262133 7.044 7.367 3.133 0.1313 0.9848 3.2255 35187TIP3 OH262134 8.784 6.664 11.888 -0.5235 -0.3472 -0.0042 35187TIP3 H162135 8.703 6.681 11.840 -0.0405 0.4324 -0.5802 35187TIP3 H262136 8.852 6.660 11.820 0.3687 1.9762 0.6416 35188TIP3 OH262137 3.012 10.847 3.154 -0.2027 -0.2932 -0.0500 35188TIP3 H162138 2.942 10.912 3.158 -0.0101 -0.0536 -0.4725 35188TIP3 H262139 3.029 10.825 3.245 0.9385 1.5853 0.2445 35189TIP3 OH262140 2.629 0.655 3.339 0.0292 0.3853 0.0313 35189TIP3 H162141 2.632 0.612 3.425 -0.2593 1.9743 0.8631 35189TIP3 H262142 2.539 0.642 3.309 0.5340 -1.5775 -0.8281 35190TIP3 OH262143 7.082 5.639 5.212 0.0451 0.5069 -0.1749 35190TIP3 H162144 7.154 5.644 5.148 1.8825 1.2844 1.8332 35190TIP3 H262145 7.062 5.546 5.217 -1.2848 0.5385 -2.9892 35191TIP3 OH262146 2.046 6.464 13.417 -0.3166 0.0330 -0.6233 35191TIP3 H162147 2.020 6.436 13.505 -2.4584 -0.9968 -1.4973 35191TIP3 H262148 2.117 6.404 13.393 -0.9560 -0.8914 -0.2616 35192TIP3 OH262149 3.861 4.546 5.106 -0.1533 0.3498 -0.4871 35192TIP3 H162150 3.840 4.466 5.058 1.2803 -1.4707 1.7230 35192TIP3 H262151 3.778 4.574 5.144 -0.3218 -1.3813 0.5029 35193TIP3 OH262152 0.253 2.720 0.886 -0.3265 -0.3424 -0.0514 35193TIP3 H162153 0.311 2.646 0.903 -0.2146 -0.8599 -2.3188 35193TIP3 H262154 0.179 2.706 0.945 1.9153 0.5591 3.2230 35194TIP3 OH262155 2.741 6.159 1.693 -0.1982 0.3133 0.3641 35194TIP3 H162156 2.651 6.142 1.663 0.1081 -1.3081 0.2811 35194TIP3 H262157 2.751 6.104 1.771 1.4773 -1.4651 -1.0012 35195TIP3 OH262158 7.117 8.180 0.001 0.1263 -0.4928 0.1525 35195TIP3 H162159 7.111 8.087 0.024 -0.0307 -0.2611 1.0987 35195TIP3 H262160 7.210 8.194 -0.016 0.3726 -0.5314 1.3702 35196TIP3 OH262161 7.331 6.576 2.095 0.0422 -0.0962 0.2307 35196TIP3 H162162 7.256 6.608 2.044 0.1165 1.2051 0.9059 35196TIP3 H262163 7.291 6.530 2.168 -0.0731 -0.7936 -0.2580 35197TIP3 OH262164 10.681 4.673 4.252 0.0073 0.0705 -0.3632 35197TIP3 H162165 10.604 4.641 4.207 -1.2218 1.5721 0.5450 35197TIP3 H262166 10.694 4.612 4.324 -1.8818 1.0722 0.9382 35198TIP3 OH262167 8.805 7.860 3.444 -0.6068 0.5967 -0.4258 35198TIP3 H162168 8.765 7.943 3.470 2.5435 1.3648 2.8374 35198TIP3 H262169 8.893 7.884 3.416 0.1548 -1.5658 -0.0532 35199TIP3 OH262170 11.294 2.488 3.297 -0.5478 0.4947 -0.1113 35199TIP3 H162171 11.376 2.449 3.326 1.2496 3.2946 -1.0472 35199TIP3 H262172 11.244 2.502 3.378 0.5938 0.2410 0.6614 35200TIP3 OH262173 5.405 8.324 1.575 0.5587 -0.2393 0.0225 35200TIP3 H162174 5.421 8.323 1.669 1.1546 0.1283 -0.0730 35200TIP3 H262175 5.483 8.364 1.537 0.6128 -0.9814 -0.6826 35201TIP3 OH262176 0.992 2.481 2.946 0.0735 -0.1727 -0.4686 35201TIP3 H162177 1.087 2.493 2.938 -0.0522 -0.0167 -1.9474 35201TIP3 H262178 0.979 2.386 2.945 0.1758 -0.1834 -0.8064 35202TIP3 OH262179 6.622 4.028 0.339 0.4362 -0.9435 -0.3049 35202TIP3 H162180 6.623 4.047 0.432 1.5508 -0.9278 -0.3061 35202TIP3 H262181 6.530 4.037 0.313 0.0935 -1.1372 0.8192 35203TIP3 OH262182 3.184 3.279 2.335 0.4206 -0.4830 0.9501 35203TIP3 H162183 3.228 3.199 2.305 0.9453 0.4834 -1.0148 35203TIP3 H262184 3.119 3.297 2.267 0.2927 0.7251 1.3692 35204TIP3 OH262185 3.912 0.481 0.658 0.0641 0.5457 -0.1668 35204TIP3 H162186 3.985 0.542 0.650 0.8428 0.2492 3.1725 35204TIP3 H262187 3.834 0.536 0.658 0.6148 1.3534 0.6653 35205TIP3 OH262188 7.812 6.422 1.932 -0.0299 -0.6722 -0.0270 35205TIP3 H162189 7.776 6.342 1.893 -0.5985 -0.7998 0.7418 35205TIP3 H262190 7.746 6.450 1.995 0.0274 0.5848 -0.5069 35206TIP3 OH262191 10.309 6.809 3.160 0.1631 0.1754 0.2240 35206TIP3 H162192 10.340 6.868 3.229 -1.3057 0.3332 0.7751 35206TIP3 H262193 10.389 6.782 3.114 1.0348 1.1267 1.1310 35207TIP3 OH262194 0.208 5.355 5.123 -0.4073 0.0958 -0.7225 35207TIP3 H162195 0.184 5.292 5.055 -1.7405 -0.0704 -0.1245 35207TIP3 H262196 0.205 5.305 5.205 -0.4298 0.6801 -0.3566 35208TIP3 OH262197 0.365 4.850 2.798 0.1536 0.1130 0.2281 35208TIP3 H162198 0.342 4.843 2.890 1.5066 0.6013 0.6327 35208TIP3 H262199 0.310 4.785 2.754 -2.0818 1.3165 1.0452 35209TIP3 OH262200 8.658 8.475 3.106 0.5250 -0.0265 0.3311 35209TIP3 H162201 8.679 8.419 3.031 -0.4917 0.4651 -0.3332 35209TIP3 H262202 8.565 8.496 3.096 0.2998 -0.1281 1.8495 35210TIP3 OH262203 4.267 10.850 3.617 -0.2185 -0.0425 -0.3582 35210TIP3 H162204 4.278 10.825 3.709 1.1267 -2.4732 -1.0862 35210TIP3 H262205 4.302 10.939 3.612 0.3687 -0.1369 1.3631 35211TIP3 OH262206 0.150 3.526 10.765 1.0633 0.1009 0.3308 35211TIP3 H162207 0.168 3.454 10.705 1.3272 0.8937 -0.5446 35211TIP3 H262208 0.229 3.532 10.820 0.1251 -1.8172 2.0527 35212TIP3 OH262209 1.780 5.665 3.491 0.3568 0.3979 0.8437 35212TIP3 H162210 1.773 5.679 3.585 -2.6527 1.2471 0.6033 35212TIP3 H262211 1.690 5.647 3.463 0.9837 1.1871 -2.0061 35213TIP3 OH262212 9.981 6.063 12.009 0.1465 0.3069 -0.4925 35213TIP3 H162213 9.977 5.972 11.978 -0.0907 0.2153 -0.1977 35213TIP3 H262214 10.047 6.061 12.078 0.6895 0.5139 -0.9980 35214TIP3 OH262215 2.366 6.621 13.583 -0.2475 0.2513 -0.2762 35214TIP3 H162216 2.382 6.709 13.618 1.0326 0.2471 -0.7953 35214TIP3 H262217 2.322 6.575 13.654 2.6221 0.1253 1.5777 35215TIP3 OH262218 4.499 5.130 2.935 -0.5162 -1.0532 0.6398 35215TIP3 H162219 4.515 5.040 2.904 -0.7198 -1.5830 1.9800 35215TIP3 H262220 4.556 5.138 3.012 2.0533 1.1494 -1.2830 35216TIP3 OH262221 9.317 5.323 4.013 -0.1608 -0.4915 0.0130 35216TIP3 H162222 9.289 5.254 3.954 2.1402 -0.2840 -1.4516 35216TIP3 H262223 9.399 5.290 4.051 0.6624 1.1610 -0.2623 35217TIP3 OH262224 5.495 3.591 2.961 0.2167 -0.4225 -0.2832 35217TIP3 H162225 5.572 3.647 2.950 2.0218 -2.8242 -0.5919 35217TIP3 H262226 5.510 3.546 3.044 -1.8409 0.4304 0.6132 35218TIP3 OH262227 4.446 5.456 11.763 -0.2812 -0.4935 0.2697 35218TIP3 H162228 4.490 5.491 11.686 -0.6965 1.3475 0.8240 35218TIP3 H262229 4.353 5.453 11.738 -0.2782 -0.9913 0.3098 35219TIP3 OH262230 10.452 3.339 0.341 -0.6425 -0.3104 0.1946 35219TIP3 H162231 10.493 3.253 0.353 0.7630 0.1579 -0.9256 35219TIP3 H262232 10.387 3.325 0.272 2.2016 0.1876 -2.8515 35220TIP3 OH262233 5.949 1.796 -0.017 0.1610 -0.6756 0.1325 35220TIP3 H162234 5.932 1.754 0.068 1.1635 0.6178 1.0119 35220TIP3 H262235 6.009 1.868 0.003 0.9570 -0.7366 -1.7804 35221TIP3 OH262236 4.116 10.556 2.825 0.1779 -0.5409 -0.2394 35221TIP3 H162237 4.114 10.567 2.730 -0.6911 2.2895 0.0014 35221TIP3 H262238 4.030 10.586 2.854 0.6948 -0.6386 1.5048 35222TIP3 OH262239 6.836 8.864 3.768 0.0995 1.1300 -0.3769 35222TIP3 H162240 6.867 8.774 3.775 1.5320 1.6918 1.3922 35222TIP3 H262241 6.747 8.856 3.734 -0.3418 -1.0677 1.0620 35223TIP3 OH262242 0.916 6.610 12.482 -0.3294 -0.8685 0.0909 35223TIP3 H162243 0.922 6.553 12.404 -0.8686 -0.8336 0.0230 35223TIP3 H262244 0.863 6.560 12.543 0.2098 -0.9539 0.4987 35224TIP3 OH262245 10.167 6.502 4.479 0.5426 0.1893 -0.0023 35224TIP3 H162246 10.150 6.416 4.517 0.3048 0.6120 0.8704 35224TIP3 H262247 10.221 6.547 4.544 1.3014 0.4402 -0.7842 35225TIP3 OH262248 11.386 6.672 3.442 -0.1525 -0.4172 -0.1826 35225TIP3 H162249 11.291 6.681 3.447 -0.1406 -0.5565 0.2769 35225TIP3 H262250 11.412 6.735 3.374 -0.3871 0.9284 0.9364 35226TIP3 OH262251 9.072 8.465 4.676 -0.3645 0.0475 0.5242 35226TIP3 H162252 8.989 8.502 4.649 -0.1756 0.6098 0.7008 35226TIP3 H262253 9.094 8.510 4.758 -0.0476 -0.3320 0.6586 35227TIP3 OH262254 8.002 9.052 13.585 -0.7259 -0.1498 0.5744 35227TIP3 H162255 7.953 8.995 13.525 -0.1995 -1.9488 1.7772 35227TIP3 H262256 7.939 9.118 13.613 -1.9666 -1.3484 0.7016 35228TIP3 OH262257 6.719 10.933 1.229 -0.1866 -0.1056 0.4197 35228TIP3 H162258 6.656 10.991 1.186 -0.3159 -0.5680 -0.0142 35228TIP3 H262259 6.716 10.960 1.321 -0.3019 0.5238 0.2397 35229TIP3 OH262260 9.494 9.303 1.386 0.2531 0.2923 0.1217 35229TIP3 H162261 9.583 9.290 1.355 0.1089 0.2371 -0.2801 35229TIP3 H262262 9.501 9.371 1.453 0.5550 0.5370 -0.1524 35230TIP3 OH262263 6.424 0.556 5.147 0.1833 -0.0831 -0.0121 35230TIP3 H162264 6.513 0.584 5.129 0.3994 -0.4344 0.5018 35230TIP3 H262265 6.396 0.609 5.222 0.3435 -0.7328 0.5111 35231TIP3 OH262266 5.608 3.604 4.206 0.2154 -0.3146 0.3093 35231TIP3 H162267 5.657 3.664 4.151 -1.0571 -0.4189 -1.0125 35231TIP3 H262268 5.667 3.583 4.278 1.6270 0.4907 -0.5730 35232TIP3 OH262269 6.032 5.625 2.542 0.1260 -0.7024 0.3235 35232TIP3 H162270 6.074 5.616 2.456 0.8898 0.8797 0.4918 35232TIP3 H262271 6.094 5.677 2.593 -2.3753 2.6456 0.2875 35233TIP3 OH262272 4.744 1.150 12.854 -0.9954 0.6134 -0.1129 35233TIP3 H162273 4.755 1.156 12.759 -1.2573 0.7711 -0.1322 35233TIP3 H262274 4.698 1.230 12.878 -0.5649 0.7717 0.2015 35234TIP3 OH262275 5.561 4.931 2.639 -0.0277 0.1231 -0.5247 35234TIP3 H162276 5.567 5.023 2.664 -1.1767 0.2448 -0.6522 35234TIP3 H262277 5.558 4.883 2.723 1.2601 0.1315 -0.4547 35235TIP3 OH262278 2.225 10.864 11.618 -0.0660 0.0225 -0.5732 35235TIP3 H162279 2.263 10.946 11.650 -0.7989 0.5459 -1.0329 35235TIP3 H262280 2.174 10.832 11.692 0.0670 0.0762 -0.4562 35236TIP3 OH262281 6.772 7.082 4.433 -0.0664 -0.2526 -0.4390 35236TIP3 H162282 6.751 7.093 4.341 -2.2366 1.6096 0.1968 35236TIP3 H262283 6.865 7.060 4.434 0.5646 1.8729 -2.9519 35237TIP3 OH262284 1.140 5.939 2.268 0.1030 -0.2858 -0.0712 35237TIP3 H162285 1.050 5.971 2.278 -0.8666 -2.7986 0.1573 35237TIP3 H262286 1.174 5.986 2.192 -1.9373 -0.3155 -1.0818 35238TIP3 OH262287 8.104 5.109 1.727 0.0323 -0.3761 -0.1468 35238TIP3 H162288 8.114 5.030 1.780 1.9170 0.5726 1.0577 35238TIP3 H262289 8.073 5.175 1.789 1.7290 0.6199 -0.2725 35239TIP3 OH262290 8.653 10.892 4.936 0.1240 0.0973 -0.8191 35239TIP3 H162291 8.718 10.936 4.881 0.0376 -0.2716 -1.2216 35239TIP3 H262292 8.698 10.816 4.971 0.7332 1.2595 1.0624 35240TIP3 OH262293 3.800 6.822 5.216 0.2687 0.4003 -0.1502 35240TIP3 H162294 3.863 6.753 5.194 0.2451 0.4667 -0.4318 35240TIP3 H262295 3.753 6.789 5.292 -1.2268 -0.8434 -1.5416 35241TIP3 OH262296 2.483 10.255 12.016 0.3615 0.9179 -0.1527 35241TIP3 H162297 2.431 10.188 12.060 1.3255 -0.3994 -0.9451 35241TIP3 H262298 2.447 10.338 12.047 -0.1261 0.0453 1.7402 35242TIP3 OH262299 4.470 4.669 13.380 0.4333 0.2693 -0.2128 35242TIP3 H162300 4.528 4.667 13.457 -0.7301 0.8446 0.7108 35242TIP3 H262301 4.457 4.762 13.361 -2.2539 0.3129 1.2797 35243TIP3 OH262302 6.274 4.790 3.985 0.2768 -0.6754 0.3995 35243TIP3 H162303 6.216 4.778 4.060 -0.4122 -1.2451 -0.1974 35243TIP3 H262304 6.329 4.864 4.008 -0.6931 -0.1177 0.9952 35244TIP3 OH262305 5.189 2.376 4.227 0.3370 -0.0634 -0.1888 35244TIP3 H162306 5.173 2.336 4.312 0.5025 -0.4322 -0.3304 35244TIP3 H262307 5.281 2.356 4.207 -0.1843 -1.5107 -1.2594 35245TIP3 OH262308 0.330 2.454 12.033 -0.0746 -0.5754 0.1973 35245TIP3 H162309 0.357 2.399 12.107 3.5718 1.1037 0.3091 35245TIP3 H262310 0.351 2.403 11.956 1.6199 -0.1005 0.3189 35246TIP3 OH262311 7.210 3.562 2.993 -0.1090 0.0257 0.1929 35246TIP3 H162312 7.257 3.632 2.949 1.3311 -1.1973 -0.3026 35246TIP3 H262313 7.199 3.593 3.083 -2.0608 2.0604 -0.6723 35247TIP3 OH262314 11.009 4.905 3.446 0.2190 -0.5314 -0.5628 35247TIP3 H162315 10.940 4.859 3.396 -1.3196 1.3637 -0.3034 35247TIP3 H262316 10.986 4.889 3.538 -0.5218 0.9693 -0.4684 35248TIP3 OH262317 11.155 2.658 1.448 -0.1910 0.1549 -0.0907 35248TIP3 H162318 11.098 2.625 1.378 -1.2797 -0.4530 1.0578 35248TIP3 H262319 11.223 2.706 1.401 -1.1505 0.1691 -1.5553 35249TIP3 OH262320 6.518 8.788 1.305 0.6335 0.7675 0.3422 35249TIP3 H162321 6.446 8.754 1.252 1.2260 -0.6162 0.3828 35249TIP3 H262322 6.596 8.768 1.254 1.0334 1.9121 0.4746 35250TIP3 OH262323 6.890 9.316 1.240 0.1483 0.4634 0.0629 35250TIP3 H162324 6.892 9.228 1.279 -0.9468 0.4838 0.1933 35250TIP3 H262325 6.842 9.369 1.303 1.6495 1.4080 0.4457 35251TIP3 OH262326 0.864 1.442 10.334 1.0149 0.3443 -0.4394 35251TIP3 H162327 0.781 1.421 10.378 1.6708 0.1274 0.7572 35251TIP3 H262328 0.917 1.363 10.346 1.1831 0.2493 -1.7471 35252TIP3 OH262329 8.945 6.754 4.591 -0.7915 0.5521 -0.3189 35252TIP3 H162330 9.039 6.737 4.585 -0.7015 1.4141 -1.7457 35252TIP3 H262331 8.932 6.781 4.682 0.1482 -0.5717 0.1721 35253TIP3 OH262332 8.697 6.943 10.021 0.6755 0.1547 -0.1738 35253TIP3 H162333 8.603 6.944 10.040 0.1151 -2.3351 -2.1742 35253TIP3 H262334 8.734 7.012 10.076 -2.4272 1.8207 0.0438 35254TIP3 OH262335 3.391 4.583 13.559 -0.0727 0.0135 0.3531 35254TIP3 H162336 3.366 4.676 13.563 -1.5852 -0.3517 -0.1174 35254TIP3 H262337 3.482 4.582 13.591 -0.2723 1.5525 1.0866 35255TIP3 OH262338 8.480 4.831 10.677 0.9305 0.5159 0.4657 35255TIP3 H162339 8.442 4.907 10.721 -0.8319 -0.8791 1.4746 35255TIP3 H262340 8.546 4.868 10.618 2.3408 2.6165 3.1269 35256TIP3 OH262341 3.118 1.703 0.826 -0.3586 0.3222 -0.5517 35256TIP3 H162342 3.150 1.662 0.746 0.4710 -0.0055 -0.0599 35256TIP3 H262343 3.023 1.690 0.823 -0.0550 -3.0591 0.3065 35257TIP3 OH262344 7.279 1.999 2.082 -0.5163 -0.3639 0.8157 35257TIP3 H162345 7.277 2.079 2.135 0.4742 0.1642 0.0786 35257TIP3 H262346 7.292 1.929 2.146 -0.7379 0.1271 1.4093 35258TIP3 OH262347 7.394 9.821 0.261 -0.0556 -0.2114 -0.1820 35258TIP3 H162348 7.324 9.879 0.232 0.7143 1.8442 1.7870 35258TIP3 H262349 7.427 9.861 0.341 0.7539 -3.2423 1.1474 35259TIP3 OH262350 4.981 9.819 3.760 0.2642 0.9674 -0.1272 35259TIP3 H162351 5.051 9.794 3.820 -0.0153 -0.5497 -0.3768 35259TIP3 H262352 4.925 9.877 3.812 0.9009 0.9889 0.5519 35260TIP3 OH262353 4.694 7.143 13.323 0.3796 0.5936 -0.3800 35260TIP3 H162354 4.711 7.146 13.229 0.3368 -0.3388 -0.4340 35260TIP3 H262355 4.645 7.061 13.336 -0.6649 1.3092 0.3010 35261TIP3 OH262356 2.186 10.363 1.692 -0.0569 -0.4503 0.4209 35261TIP3 H162357 2.274 10.341 1.661 -0.2347 -0.2863 -0.2208 35261TIP3 H262358 2.130 10.354 1.615 -0.5465 -0.2152 0.7405 35262TIP3 OH262359 9.455 7.584 3.354 0.3308 0.3036 -0.2089 35262TIP3 H162360 9.398 7.656 3.327 0.7533 0.7193 -0.0078 35262TIP3 H262361 9.442 7.579 3.449 -0.1762 -0.3056 -0.3049 35263TIP3 OH262362 8.079 10.601 3.455 0.5546 -0.0244 -0.6438 35263TIP3 H162363 8.138 10.648 3.396 0.4717 -0.1623 -0.8387 35263TIP3 H262364 8.001 10.657 3.461 1.1594 0.7147 0.5234 35264TIP3 OH262365 10.247 2.128 2.254 -0.4498 0.1608 0.2277 35264TIP3 H162366 10.153 2.130 2.238 -0.6686 -0.4446 1.3436 35264TIP3 H262367 10.256 2.135 2.349 0.5774 -0.8714 0.2352 35265TIP3 OH262368 7.539 4.439 13.189 -0.1556 0.1278 0.2332 35265TIP3 H162369 7.625 4.465 13.224 -0.1284 -0.7798 0.8643 35265TIP3 H262370 7.559 4.371 13.125 -0.3776 0.2463 0.0364 35266TIP3 OH262371 8.663 1.860 13.510 0.2184 -0.3899 0.3203 35266TIP3 H162372 8.621 1.917 13.445 0.0011 -0.3287 0.5124 35266TIP3 H262373 8.596 1.846 13.576 -0.5075 -2.7211 -0.8231 35267TIP3 OH262374 8.222 0.962 2.308 0.4951 -0.2629 0.3800 35267TIP3 H162375 8.250 0.878 2.271 1.9182 0.1224 0.5230 35267TIP3 H262376 8.130 0.970 2.282 -0.1481 -2.5443 1.5953 35268TIP3 OH262377 0.928 2.362 12.237 -0.0863 -0.3773 -0.0328 35268TIP3 H162378 0.834 2.345 12.247 -0.4700 0.3605 -1.8372 35268TIP3 H262379 0.936 2.457 12.246 0.3498 -0.3479 -0.6770 35269TIP3 OH262380 5.520 8.098 3.746 0.6476 0.0477 0.1438 35269TIP3 H162381 5.472 8.164 3.697 0.5702 1.3311 1.8585 35269TIP3 H262382 5.606 8.095 3.705 0.6286 1.1783 -0.0042 35270TIP3 OH262383 0.424 9.297 2.869 0.7784 -0.0936 0.4061 35270TIP3 H162384 0.400 9.288 2.777 2.1791 1.7051 -0.1888 35270TIP3 H262385 0.342 9.321 2.912 -0.0318 -1.6196 -0.2266 35271TIP3 OH262386 10.023 7.234 1.312 -0.3507 0.3510 0.1663 35271TIP3 H162387 10.021 7.208 1.404 0.1179 0.8587 0.3284 35271TIP3 H262388 9.967 7.171 1.268 -1.1826 0.5439 0.9100 35272TIP3 OH262389 6.119 1.539 0.622 -0.1032 0.2455 -0.2001 35272TIP3 H162390 6.202 1.583 0.640 0.5450 0.0440 -2.4135 35272TIP3 H262391 6.133 1.448 0.650 0.4429 0.2112 -0.5794 35273TIP3 OH262392 4.274 10.211 0.373 -0.0719 -0.0876 -0.5708 35273TIP3 H162393 4.201 10.173 0.324 0.6366 -2.1034 -0.1813 35273TIP3 H262394 4.233 10.261 0.443 -1.0684 1.1501 -1.9574 35274TIP3 OH262395 5.262 1.205 11.590 0.3731 -0.0875 1.0401 35274TIP3 H162396 5.246 1.174 11.501 -2.6776 0.7556 1.1963 35274TIP3 H262397 5.291 1.295 11.579 -3.2294 1.1936 0.8419 35275TIP3 OH262398 0.793 4.806 3.501 -0.2627 0.9269 -0.2386 35275TIP3 H162399 0.724 4.792 3.437 0.7065 1.4711 -1.4290 35275TIP3 H262400 0.872 4.771 3.460 0.7672 3.0707 -0.2314 35276TIP3 OH262401 7.290 4.828 3.835 0.4373 0.0682 0.3145 35276TIP3 H162402 7.254 4.872 3.758 2.7506 0.8766 -0.3903 35276TIP3 H262403 7.228 4.757 3.853 -0.6481 0.4282 -1.7212 35277TIP3 OH262404 0.821 9.083 12.018 -0.2407 0.2846 -0.0305 35277TIP3 H162405 0.805 9.150 11.951 -0.5687 0.9184 0.6640 35277TIP3 H262406 0.903 9.110 12.060 0.8928 -1.0540 -1.2790 35278TIP3 OH262407 10.584 10.861 9.785 0.3772 0.0753 -0.0201 35278TIP3 H162408 10.621 10.787 9.738 1.1577 -0.4114 1.3055 35278TIP3 H262409 10.621 10.855 9.873 -2.7145 -0.3402 1.3895 35279TIP3 OH262410 5.917 0.610 3.186 -0.3647 -0.0411 0.0779 35279TIP3 H162411 5.870 0.675 3.238 1.4593 1.0426 0.4591 35279TIP3 H262412 6.009 0.627 3.204 0.1954 -2.2217 -0.4754 35280TIP3 OH262413 4.166 8.625 11.350 0.3682 0.4932 0.7257 35280TIP3 H162414 4.143 8.661 11.264 -0.7978 1.2537 1.3335 35280TIP3 H262415 4.209 8.542 11.330 -3.9110 -1.7496 -0.6037 35281TIP3 OH262416 7.191 7.937 0.428 -0.1810 -0.0580 -0.1975 35281TIP3 H162417 7.247 7.982 0.365 1.3268 -1.6382 -0.0562 35281TIP3 H262418 7.249 7.913 0.500 -1.2735 -0.8324 0.4668 35282TIP3 OH262419 1.338 6.695 10.988 0.6125 -0.2052 -0.0421 35282TIP3 H162420 1.380 6.609 10.997 0.8562 -0.1809 -0.8921 35282TIP3 H262421 1.410 6.756 10.976 0.5148 0.2960 1.6330 35283TIP3 OH262422 1.351 10.130 12.095 -0.3238 -0.1989 -0.0389 35283TIP3 H162423 1.349 10.112 12.001 -2.5810 -0.6557 0.0323 35283TIP3 H262424 1.270 10.178 12.112 0.6188 0.9189 1.5001 35284TIP3 OH262425 5.867 10.018 2.127 -0.1430 0.5919 0.1398 35284TIP3 H162426 5.916 10.090 2.087 0.3721 -0.5429 -1.4070 35284TIP3 H262427 5.893 10.019 2.219 1.9667 0.7495 -0.3908 35285TIP3 OH262428 4.385 5.469 2.775 0.1226 1.1233 -0.3594 35285TIP3 H162429 4.372 5.467 2.870 -0.5026 0.1651 -0.4469 35285TIP3 H262430 4.468 5.424 2.760 -0.4712 -0.0243 -0.3460 35286TIP3 OH262431 4.580 10.319 12.977 -0.0610 0.5518 0.2401 35286TIP3 H162432 4.549 10.359 13.058 -0.3130 0.0568 0.3897 35286TIP3 H262433 4.505 10.323 12.918 -0.2716 -0.2094 0.4448 35287TIP3 OH262434 10.325 5.221 3.330 0.3895 0.0063 -0.5070 35287TIP3 H162435 10.282 5.136 3.334 -0.7694 0.6157 1.6003 35287TIP3 H262436 10.419 5.201 3.330 0.1356 -1.2757 0.2689 35288TIP3 OH262437 8.115 1.752 9.472 0.5180 0.2084 -0.0342 35288TIP3 H162438 8.060 1.718 9.401 0.2889 0.4288 0.0337 35288TIP3 H262439 8.114 1.683 9.538 0.0126 0.3620 0.1257 35289TIP3 OH262440 1.190 6.876 3.755 0.1031 -0.2671 -0.5917 35289TIP3 H162441 1.114 6.838 3.712 0.6451 -0.9547 -0.9803 35289TIP3 H262442 1.216 6.949 3.699 0.5924 -0.9378 -1.2546 35290TIP3 OH262443 7.038 3.633 3.345 -0.4991 -0.1946 0.4312 35290TIP3 H162444 6.999 3.653 3.430 -3.2838 1.0138 -0.9941 35290TIP3 H262445 6.964 3.609 3.290 1.3998 -2.6532 -1.2767 35291TIP3 OH262446 1.130 8.512 2.319 0.0774 -0.0413 0.1644 35291TIP3 H162447 1.185 8.562 2.259 -0.3707 2.5125 1.7424 35291TIP3 H262448 1.191 8.475 2.383 0.1740 0.9115 0.6301 35292TIP3 OH262449 1.903 4.105 0.383 0.1026 0.4442 0.3591 35292TIP3 H162450 1.810 4.118 0.404 -0.0460 0.0080 -0.0208 35292TIP3 H262451 1.949 4.136 0.460 -0.3500 0.8969 0.4556 35293TIP3 OH262452 1.584 7.326 12.912 -0.3364 0.0526 0.6246 35293TIP3 H162453 1.627 7.312 12.996 3.5775 0.2489 -1.1345 35293TIP3 H262454 1.606 7.249 12.860 0.3602 1.4665 -1.2942 35294TIP3 OH262455 0.279 7.275 4.075 -0.3636 -0.2475 0.9875 35294TIP3 H162456 0.199 7.316 4.041 -0.4402 -0.4761 0.8931 35294TIP3 H262457 0.274 7.287 4.169 -1.2681 -1.6120 1.1409 35295TIP3 OH262458 7.192 8.546 0.220 0.1714 0.1882 -0.2221 35295TIP3 H162459 7.115 8.573 0.170 -0.2380 -2.0651 -0.9436 35295TIP3 H262460 7.263 8.601 0.187 -0.2531 -0.6532 -2.7670 35296TIP3 OH262461 1.841 7.220 9.504 0.1072 0.3587 -0.3122 35296TIP3 H162462 1.863 7.214 9.597 1.5837 0.7036 -0.6111 35296TIP3 H262463 1.799 7.137 9.483 0.8689 -0.2133 0.3919 35297TIP3 OH262464 6.086 4.083 4.841 0.2343 0.0322 -0.1129 35297TIP3 H162465 6.108 4.174 4.861 1.0700 -0.4236 1.1560 35297TIP3 H262466 6.151 4.056 4.776 -0.9548 0.7673 -1.6757 35298TIP3 OH262467 7.182 4.874 1.429 -0.1225 -0.4016 0.3713 35298TIP3 H162468 7.273 4.904 1.420 -0.0428 -0.3771 1.1901 35298TIP3 H262469 7.133 4.953 1.450 -0.5051 -0.2438 -1.0400 35299TIP3 OH262470 6.669 6.784 2.817 0.0644 0.0741 0.6545 35299TIP3 H162471 6.660 6.874 2.850 2.3434 0.2657 0.9316 35299TIP3 H262472 6.684 6.794 2.723 -2.5333 -0.2450 0.1386 35300TIP3 OH262473 10.723 5.930 5.009 0.4224 -0.6601 0.2067 35300TIP3 H162474 10.736 6.025 5.004 2.2583 -0.9298 -2.9419 35300TIP3 H262475 10.791 5.894 4.952 -0.2840 -3.8960 1.2268 35301TIP3 OH262476 10.558 5.585 1.913 0.4531 -0.0019 0.3009 35301TIP3 H162477 10.523 5.498 1.933 -1.8060 0.5084 -1.0085 35301TIP3 H262478 10.579 5.582 1.820 0.3644 0.8429 0.2417 35302TIP3 OH262479 6.307 10.028 10.106 -0.5567 0.0473 -0.1353 35302TIP3 H162480 6.259 10.072 10.035 0.5547 -0.7243 -1.4001 35302TIP3 H262481 6.255 9.950 10.125 -1.0473 0.4390 0.1698 35303TIP3 OH262482 1.975 6.223 2.917 0.2578 -0.6741 -0.9893 35303TIP3 H162483 1.965 6.262 2.831 -1.4223 -0.3382 -0.6703 35303TIP3 H262484 1.906 6.157 2.922 -2.0885 1.7095 1.3724 35304TIP3 OH262485 8.383 1.190 3.328 0.2008 -0.3963 -0.2123 35304TIP3 H162486 8.379 1.121 3.261 -2.7452 1.3656 -2.1039 35304TIP3 H262487 8.293 1.221 3.335 0.9823 1.6344 2.3750 35305TIP3 OH262488 9.307 2.472 2.754 0.3569 0.1508 -0.1486 35305TIP3 H162489 9.248 2.399 2.775 1.3344 -0.5485 0.2443 35305TIP3 H262490 9.262 2.519 2.684 -1.0289 0.0952 0.6661 35306TIP3 OH262491 3.017 7.237 11.857 0.1769 -0.2991 -0.4748 35306TIP3 H162492 3.000 7.145 11.837 -1.9307 0.1993 -1.3041 35306TIP3 H262493 2.946 7.262 11.916 0.2786 0.9549 -0.8461 35307TIP3 OH262494 6.198 9.918 2.352 0.1720 -0.8088 -0.1342 35307TIP3 H162495 6.202 9.913 2.257 1.1694 0.0625 -0.1636 35307TIP3 H262496 6.220 10.009 2.372 -2.7992 -0.2117 0.8115 35308TIP3 OH262497 5.621 11.598 4.014 -1.0611 0.3301 0.7292 35308TIP3 H162498 5.672 11.567 3.939 -0.9975 1.6456 0.2093 35308TIP3 H262499 5.530 11.573 3.994 -0.9959 0.3786 0.3808 35309TIP3 OH262500 6.683 4.145 3.203 -0.3449 0.7598 0.4577 35309TIP3 H162501 6.620 4.171 3.135 -0.4356 -0.0013 0.2420 35309TIP3 H262502 6.727 4.227 3.227 1.5433 0.7624 -2.4022 35310TIP3 OH262503 2.286 5.687 0.743 0.1102 -0.5918 0.0993 35310TIP3 H162504 2.318 5.755 0.684 0.3815 0.6475 1.6213 35310TIP3 H262505 2.363 5.658 0.792 -0.1126 -1.5792 -0.1085 35311TIP3 OH262506 2.214 6.887 12.883 0.0551 0.0858 -0.3009 35311TIP3 H162507 2.245 6.976 12.902 0.3607 0.0651 -0.6770 35311TIP3 H262508 2.162 6.862 12.959 -0.4482 0.7744 -0.4125 35312TIP3 OH262509 7.955 5.801 0.903 0.4255 -0.1547 -0.8302 35312TIP3 H162510 7.968 5.840 0.990 3.3035 -0.6016 -0.9519 35312TIP3 H262511 7.949 5.875 0.844 -2.2860 0.1821 -0.2726 35313TIP3 OH262512 0.569 5.856 2.535 -0.1401 0.6121 -0.0175 35313TIP3 H162513 0.554 5.901 2.619 -1.7872 1.0879 -0.5317 35313TIP3 H262514 0.601 5.924 2.476 -2.3449 1.0947 -0.7135 35314TIP3 OH262515 5.962 1.114 4.227 -0.3899 -0.2109 -0.1408 35314TIP3 H162516 6.031 1.178 4.210 -0.1837 -0.0375 1.2047 35314TIP3 H262517 5.885 1.149 4.183 -0.6115 1.6535 1.5972 35315TIP3 OH262518 10.381 8.098 2.485 0.3487 -0.4091 0.5648 35315TIP3 H162519 10.291 8.129 2.476 0.6906 0.3558 -0.3581 35315TIP3 H262520 10.373 8.015 2.532 -0.9597 -1.0907 -0.7996 35316TIP3 OH262521 1.765 10.164 3.339 -0.3046 -0.1391 -0.1573 35316TIP3 H162522 1.712 10.205 3.408 0.2019 -0.6806 0.5773 35316TIP3 H262523 1.716 10.086 3.315 -1.0473 0.6246 -1.2418 35317TIP3 OH262524 0.218 7.219 8.687 0.1197 -0.0582 -0.0965 35317TIP3 H162525 0.221 7.147 8.624 1.2884 0.9331 -1.2360 35317TIP3 H262526 0.213 7.298 8.633 2.2574 0.8946 0.9807 35318TIP3 OH262527 3.353 10.974 0.277 0.0474 0.4311 0.2705 35318TIP3 H162528 3.358 10.883 0.248 1.3262 0.5338 0.0993 35318TIP3 H262529 3.282 11.012 0.227 0.7585 0.0134 -1.0936 35319TIP3 OH262530 11.425 9.617 10.618 -0.2961 -0.0815 0.0110 35319TIP3 H162531 11.358 9.633 10.551 -1.2586 -2.2383 0.3488 35319TIP3 H262532 11.378 9.569 10.686 1.4605 -1.0833 0.5665 35320TIP3 OH262533 7.306 8.239 11.454 0.5434 0.1993 -0.2345 35320TIP3 H162534 7.351 8.156 11.470 -0.2882 -0.5086 -1.4153 35320TIP3 H262535 7.214 8.221 11.473 0.4874 1.1659 0.5213 35321TIP3 OH262536 8.737 5.564 12.903 0.0997 0.1472 0.2615 35321TIP3 H162537 8.770 5.486 12.949 -0.7624 -0.3485 0.0566 35321TIP3 H262538 8.750 5.635 12.965 -0.2808 -0.3768 0.9636 35322TIP3 OH262539 9.696 8.309 1.782 -0.1304 0.0670 -0.3624 35322TIP3 H162540 9.670 8.400 1.799 1.3381 0.4235 0.1562 35322TIP3 H262541 9.621 8.271 1.738 -1.2756 1.1809 0.5236 35323TIP3 OH262542 3.805 11.046 12.293 -0.1997 0.2354 -0.7631 35323TIP3 H162543 3.804 11.019 12.201 1.6153 -1.8549 -0.2650 35323TIP3 H262544 3.888 11.094 12.303 0.6449 -1.3297 0.1549 35324TIP3 OH262545 9.972 5.405 3.451 0.5355 -0.5322 -0.3480 35324TIP3 H162546 10.047 5.362 3.490 0.4784 -1.4434 -1.2282 35324TIP3 H262547 9.897 5.371 3.499 0.4080 -2.1333 -1.6135 35325TIP3 OH262548 9.550 6.818 0.895 -0.0104 0.0647 -0.3818 35325TIP3 H162549 9.536 6.736 0.943 0.1115 0.1623 -0.1787 35325TIP3 H262550 9.474 6.872 0.919 0.3700 0.3468 0.1969 35326TIP3 OH262551 6.816 10.042 1.089 0.1392 -0.0732 0.1950 35326TIP3 H162552 6.857 10.029 1.003 1.1191 0.1078 0.6299 35326TIP3 H262553 6.867 9.988 1.149 0.6396 1.2257 0.9910 35327TIP3 OH262554 6.794 9.882 13.581 -0.3978 0.3180 -0.2013 35327TIP3 H162555 6.796 9.934 13.661 0.9431 -1.1057 0.7521 35327TIP3 H262556 6.716 9.826 13.590 -2.2802 2.5390 -1.5729 35328TIP3 OH262557 9.646 1.597 11.093 -0.0954 0.1628 -0.5553 35328TIP3 H162558 9.662 1.562 11.006 -1.2780 -0.8102 -0.4095 35328TIP3 H262559 9.645 1.521 11.151 1.5553 0.8726 0.4892 35329TIP3 OH262560 3.492 7.577 0.306 0.1915 0.1277 0.1146 35329TIP3 H162561 3.582 7.583 0.338 0.6254 -1.4966 -0.6857 35329TIP3 H262562 3.499 7.592 0.212 -0.0667 -1.7409 -0.2519 35330TIP3 OH262563 9.256 10.380 0.885 0.3899 0.5782 -0.6520 35330TIP3 H162564 9.337 10.379 0.935 -0.4455 0.3429 0.7515 35330TIP3 H262565 9.225 10.471 0.890 -1.3806 -0.0789 2.1749 35331TIP3 OH262566 10.371 8.483 4.510 0.1367 0.2846 -0.0794 35331TIP3 H162567 10.310 8.521 4.447 -0.0864 2.6863 1.4749 35331TIP3 H262568 10.315 8.445 4.578 0.3864 -1.0710 -0.6040 35332TIP3 OH262569 1.907 1.312 1.487 0.2768 -0.1676 -0.0018 35332TIP3 H162570 1.938 1.222 1.474 -0.0535 -0.0971 -1.4497 35332TIP3 H262571 1.840 1.305 1.556 -1.3340 -1.4223 -1.5956 35333TIP3 OH262572 10.166 0.923 0.101 -0.6274 -0.6776 0.1407 35333TIP3 H162573 10.144 0.996 0.043 0.1574 -1.0973 -0.7118 35333TIP3 H262574 10.088 0.868 0.100 -0.9616 -0.2112 0.2162 35334TIP3 OH262575 6.684 11.575 2.482 -0.0201 0.5985 -0.0878 35334TIP3 H162576 6.704 11.634 2.409 1.0379 -0.7422 -0.9330 35334TIP3 H262577 6.766 11.529 2.498 0.2025 1.7931 2.9152 35335TIP3 OH262578 1.043 4.737 1.678 -0.5012 -0.0227 -0.1701 35335TIP3 H162579 1.019 4.822 1.716 -1.1698 -0.0873 -0.4266 35335TIP3 H262580 0.974 4.678 1.707 -1.2926 0.0182 -1.8067 35336TIP3 OH262581 8.214 8.940 9.595 -0.1352 0.4160 -0.4862 35336TIP3 H162582 8.172 8.955 9.511 0.2099 2.7906 -0.3103 35336TIP3 H262583 8.176 9.006 9.653 0.8254 -0.0917 0.7756 35337TIP3 OH262584 6.730 11.588 0.906 -0.1267 -0.1865 -0.0906 35337TIP3 H162585 6.674 11.644 0.852 0.6802 2.2713 1.4543 35337TIP3 H262586 6.691 11.593 0.993 0.4400 -1.4186 0.2522 35338TIP3 OH262587 2.457 6.985 2.820 0.2630 -0.3821 -0.2801 35338TIP3 H162588 2.365 6.977 2.846 -0.0371 0.7389 -0.9271 35338TIP3 H262589 2.472 6.911 2.762 0.0561 -1.1295 0.5946 35339TIP3 OH262590 7.691 7.277 1.636 -0.2408 -0.1231 0.7813 35339TIP3 H162591 7.640 7.356 1.656 0.4789 0.8293 -0.9598 35339TIP3 H262592 7.626 7.207 1.631 -1.1954 0.7868 0.0680 35340TIP3 OH262593 10.449 5.675 3.246 -0.2413 0.1103 0.6808 35340TIP3 H162594 10.388 5.741 3.212 0.8075 1.5051 1.4485 35340TIP3 H262595 10.394 5.598 3.261 -1.3319 0.4803 -1.0764 35341TIP3 OH262596 6.153 6.153 3.979 0.3127 -0.3302 0.1219 35341TIP3 H162597 6.109 6.123 3.900 -0.0618 0.8633 -0.1459 35341TIP3 H262598 6.207 6.227 3.950 -0.3150 0.5293 1.0677 35342TIP3 OH262599 2.844 4.716 11.832 0.4259 0.4977 0.0292 35342TIP3 H162600 2.809 4.805 11.837 -0.4787 0.2077 -0.7674 35342TIP3 H262601 2.927 4.726 11.785 -0.7351 0.6909 -2.1137 35343TIP3 OH262602 1.581 1.372 5.291 -0.4523 -0.5927 0.6856 35343TIP3 H162603 1.675 1.364 5.272 -0.6581 -0.6879 -0.3568 35343TIP3 H262604 1.538 1.338 5.213 -1.3510 0.9685 0.4642 35344TIP3 OH262605 10.348 1.883 10.580 -0.5037 -1.0229 0.2248 35344TIP3 H162606 10.357 1.788 10.580 -0.5195 -1.0511 -1.3098 35344TIP3 H262607 10.430 1.915 10.543 -0.7029 -0.4722 0.2453 35345TIP3 OH262608 2.309 1.713 0.561 -0.2707 0.1148 0.3424 35345TIP3 H162609 2.364 1.635 0.551 -0.6945 -0.1135 -0.2337 35345TIP3 H262610 2.329 1.766 0.484 0.1466 0.6659 0.8209 35346TIP3 OH262611 0.205 0.480 0.105 0.1889 0.5909 -0.0344 35346TIP3 H162612 0.146 0.462 0.032 0.8986 -1.9127 -0.0721 35346TIP3 H262613 0.147 0.492 0.181 -0.4925 -2.3784 0.0490 35347TIP3 OH262614 5.017 1.437 3.732 0.4325 -0.3834 -0.2007 35347TIP3 H162615 4.931 1.417 3.694 0.6842 0.4163 -1.2170 35347TIP3 H262616 5.024 1.378 3.807 -2.3213 1.5754 1.7925 35348TIP3 OH262617 10.539 11.387 1.403 0.7222 -0.0640 0.5835 35348TIP3 H162618 10.605 11.403 1.470 2.5366 0.2332 -1.1888 35348TIP3 H262619 10.485 11.467 1.403 1.3459 0.3673 0.9821 35349TIP3 OH262620 7.587 6.727 2.769 -0.2758 -0.3268 0.5928 35349TIP3 H162621 7.545 6.812 2.753 0.7421 0.0438 -0.1859 35349TIP3 H262622 7.650 6.717 2.698 0.7103 -1.0331 1.5328 35350TIP3 OH262623 4.770 2.415 4.557 0.2676 -0.3045 0.2201 35350TIP3 H162624 4.789 2.450 4.470 -1.6701 -0.8943 -0.4834 35350TIP3 H262625 4.855 2.410 4.600 1.4215 -0.9942 -2.0076 35351TIP3 OH262626 10.058 0.205 10.126 -0.4742 0.2739 -0.1716 35351TIP3 H162627 9.969 0.172 10.111 -0.5169 1.1430 -2.0465 35351TIP3 H262628 10.114 0.129 10.108 -0.7038 0.5057 -2.1160 35352TIP3 OH262629 4.799 8.507 1.940 -0.4487 0.4384 0.0270 35352TIP3 H162630 4.786 8.427 1.990 1.4863 -0.3131 -0.5564 35352TIP3 H262631 4.714 8.550 1.941 -1.4665 -1.4482 0.6440 35353TIP3 OH262632 6.853 10.688 9.251 -0.1727 0.0913 0.4696 35353TIP3 H162633 6.872 10.742 9.175 0.1761 -0.9847 -0.2268 35353TIP3 H262634 6.783 10.735 9.297 0.9135 1.7169 0.5328 35354TIP3 OH262635 0.177 8.384 8.918 0.0632 0.4200 0.1276 35354TIP3 H162636 0.208 8.316 8.858 0.0640 0.6601 -0.1399 35354TIP3 H262637 0.248 8.448 8.920 1.3178 -0.8832 2.4742 35355TIP3 OH262638 10.110 1.154 2.455 -0.1169 -0.2500 -0.3381 35355TIP3 H162639 10.110 1.237 2.408 -0.5298 0.5395 0.9852 35355TIP3 H262640 10.143 1.176 2.542 -3.3057 -0.7275 1.1480 35356TIP3 OH262641 1.540 2.085 3.540 -0.6089 0.5667 -0.1654 35356TIP3 H162642 1.517 2.036 3.619 -0.3822 1.1347 0.2672 35356TIP3 H262643 1.629 2.115 3.556 -0.9428 1.6074 -0.1516 35357TIP3 OH262644 1.582 6.181 4.875 0.7014 -0.1993 -0.2498 35357TIP3 H162645 1.546 6.159 4.960 1.1713 -0.0835 -0.0155 35357TIP3 H262646 1.514 6.232 4.832 0.6053 0.0634 0.2061 35358TIP3 OH262647 7.870 4.878 11.354 0.4815 0.2570 0.0163 35358TIP3 H162648 7.912 4.962 11.373 0.4567 -0.0896 1.7230 35358TIP3 H262649 7.927 4.813 11.395 -1.2210 -0.2967 1.6230 35359TIP3 OH262650 3.210 2.514 0.216 0.1900 -0.2009 0.5381 35359TIP3 H162651 3.196 2.419 0.223 -1.5244 -0.0327 -0.0683 35359TIP3 H262652 3.220 2.530 0.122 -0.1755 0.2749 0.5725 35360TIP3 OH262653 3.706 6.467 1.378 -0.1224 -0.2662 -0.5726 35360TIP3 H162654 3.771 6.411 1.334 0.6154 -0.4870 0.7637 35360TIP3 H262655 3.711 6.442 1.470 -1.6395 0.1966 -0.3333 35361TIP3 OH262656 10.909 9.033 10.440 0.0579 -0.0637 -0.1154 35361TIP3 H162657 10.844 8.990 10.385 -0.2521 0.8785 -0.5054 35361TIP3 H262658 10.914 8.978 10.519 -0.3300 -0.7907 -0.5865 35362TIP3 OH262659 6.289 7.131 1.609 -0.2454 0.4762 0.2262 35362TIP3 H162660 6.252 7.218 1.623 1.0421 1.0274 0.3682 35362TIP3 H262661 6.350 7.142 1.536 0.1139 -0.2506 0.4021 35363TIP3 OH262662 9.586 2.307 3.420 0.5233 0.0429 0.2705 35363TIP3 H162663 9.529 2.371 3.378 -0.9122 -0.4603 1.3729 35363TIP3 H262664 9.672 2.349 3.422 -0.6791 2.7052 2.4385 35364TIP3 OH262665 5.299 3.194 1.027 -0.1046 0.4294 0.2292 35364TIP3 H162666 5.289 3.279 1.069 -0.8313 -1.4414 4.3110 35364TIP3 H262667 5.375 3.155 1.070 -1.7490 -2.1899 1.0150 35365TIP3 OH262668 0.368 10.756 0.809 0.4022 0.2909 -0.3010 35365TIP3 H162669 0.310 10.701 0.862 1.0171 0.1679 0.2587 35365TIP3 H262670 0.315 10.779 0.733 -0.2736 -0.0848 0.0368 35366TIP3 OH262671 7.038 2.344 3.772 0.1039 0.1638 -0.0317 35366TIP3 H162672 7.080 2.313 3.692 1.5645 -0.8065 1.0652 35366TIP3 H262673 6.959 2.290 3.779 -0.0220 0.2318 -0.7775 35367TIP3 OH262674 10.355 5.001 2.761 -0.4539 0.1973 -0.1969 35367TIP3 H162675 10.376 5.094 2.757 1.0039 -0.0493 0.8109 35367TIP3 H262676 10.428 4.958 2.718 -1.8107 -0.4560 -1.9764 35368TIP3 OH262677 10.717 5.323 5.371 0.1284 -0.0076 -0.2748 35368TIP3 H162678 10.665 5.401 5.390 0.0573 -0.1625 0.1592 35368TIP3 H262679 10.807 5.349 5.390 0.0365 -0.2223 0.4669 35369TIP3 OH262680 10.396 8.915 9.006 -0.4456 -0.4470 0.5029 35369TIP3 H162681 10.406 8.827 9.043 -0.3486 -0.5377 0.2634 35369TIP3 H262682 10.301 8.931 9.009 -0.6968 -1.3425 -1.2114 35370TIP3 OH262683 3.925 3.025 11.740 -0.2881 -0.1852 -0.1144 35370TIP3 H162684 3.927 2.944 11.791 -1.8033 -0.0176 0.2370 35370TIP3 H262685 3.926 3.095 11.805 0.7815 0.1075 -0.4135 35371TIP3 OH262686 3.444 6.917 2.875 0.2247 0.0123 -0.5078 35371TIP3 H162687 3.356 6.917 2.837 0.3153 -0.1378 -0.7157 35371TIP3 H262688 3.448 6.999 2.924 -0.9674 -1.1385 1.6750 35372TIP3 OH262689 2.575 1.053 2.410 0.6251 0.6749 -0.1739 35372TIP3 H162690 2.609 1.110 2.341 0.1443 0.6488 -0.4411 35372TIP3 H262691 2.491 1.022 2.375 1.2216 -0.8147 -0.3868 35373TIP3 OH262692 4.805 5.881 0.402 0.4890 -0.3409 0.1209 35373TIP3 H162693 4.851 5.886 0.486 1.1872 -0.0584 -0.2627 35373TIP3 H262694 4.717 5.852 0.424 0.0973 1.4477 1.1559 35374TIP3 OH262695 5.152 6.325 2.432 -0.1279 -0.5866 -0.8426 35374TIP3 H162696 5.088 6.270 2.476 -0.3125 -0.3243 -0.7829 35374TIP3 H262697 5.115 6.341 2.345 -0.4817 0.1438 -0.5664 35375TIP3 OH262698 9.025 6.776 13.103 -0.2017 0.4757 0.1822 35375TIP3 H162699 8.982 6.772 13.189 -1.1346 -0.7245 -0.3103 35375TIP3 H262700 9.118 6.781 13.123 -0.4381 0.8936 1.2681 35376TIP3 OH262701 5.454 1.567 3.123 -0.1126 -0.0751 -0.4701 35376TIP3 H162702 5.402 1.509 3.068 0.5318 -1.3155 0.1741 35376TIP3 H262703 5.522 1.511 3.159 1.1170 1.3041 -0.5548 35377TIP3 OH262704 10.325 10.194 11.629 -0.6832 -0.2167 0.0101 35377TIP3 H162705 10.244 10.183 11.579 -0.3347 1.3212 -1.0011 35377TIP3 H262706 10.370 10.266 11.584 0.5727 -0.0801 1.4116 35378TIP3 OH262707 10.830 10.491 1.035 -0.4798 0.0925 0.3814 35378TIP3 H162708 10.878 10.574 1.045 -2.2100 1.3981 -1.3683 35378TIP3 H262709 10.742 10.517 1.010 -1.3220 -2.2979 0.5958 35379TIP3 OH262710 5.362 4.098 12.942 -0.1282 0.1136 -0.1852 35379TIP3 H162711 5.330 4.161 12.877 -0.6218 0.7219 0.6427 35379TIP3 H262712 5.456 4.091 12.924 0.1533 1.9453 0.4178 35380TIP3 OH262713 11.514 10.556 1.608 0.3542 -0.3317 0.1014 35380TIP3 H162714 11.593 10.611 1.614 0.6003 -0.7532 0.7634 35380TIP3 H262715 11.547 10.468 1.591 -0.0661 -0.2028 -1.5662 35381TIP3 OH262716 5.561 11.469 2.784 0.3599 0.2252 -0.7301 35381TIP3 H162717 5.638 11.521 2.759 0.6025 -0.5480 -1.6346 35381TIP3 H262718 5.596 11.402 2.842 -0.0679 1.4665 1.0506 35382TIP3 OH262719 5.360 9.027 4.057 0.7870 0.0657 0.6556 35382TIP3 H162720 5.436 9.012 4.113 0.2803 -2.0056 0.9027 35382TIP3 H262721 5.285 9.018 4.115 0.3123 2.7354 0.5449 35383TIP3 OH262722 5.888 0.102 10.603 0.1474 -0.0460 -0.9442 35383TIP3 H162723 5.872 0.081 10.511 -1.5758 -2.0837 -0.2552 35383TIP3 H262724 5.805 0.134 10.636 -0.3596 -2.7633 0.7036 35384TIP3 OH262725 4.098 2.917 3.152 0.1668 -0.2550 -0.0237 35384TIP3 H162726 4.156 2.991 3.171 1.8539 -1.4050 -0.4433 35384TIP3 H262727 4.113 2.898 3.059 -2.0065 0.3187 -0.5274 35385TIP3 OH262728 3.371 4.447 13.300 0.2562 -0.3509 -0.4915 35385TIP3 H162729 3.296 4.485 13.254 1.1254 0.8875 -0.9070 35385TIP3 H262730 3.370 4.488 13.386 0.9221 0.2832 -0.7787 35386TIP3 OH262731 4.559 9.860 2.418 -0.3596 0.7604 0.3853 35386TIP3 H162732 4.583 9.783 2.470 0.2259 0.9729 0.4421 35386TIP3 H262733 4.635 9.876 2.362 -0.5325 1.2105 0.2729 35387TIP3 OH262734 4.726 10.312 2.012 0.2633 -0.1385 -0.6995 35387TIP3 H162735 4.695 10.273 1.931 -1.0315 1.6236 -1.1217 35387TIP3 H262736 4.708 10.246 2.079 0.8282 -1.3894 -1.7401 35388TIP3 OH262737 11.103 0.698 11.503 -0.0336 -0.2233 0.7334 35388TIP3 H162738 11.149 0.624 11.544 -0.0132 -0.2092 0.7360 35388TIP3 H262739 11.066 0.747 11.577 -2.0277 -1.5052 0.6727 35389TIP3 OH262740 2.972 4.243 12.738 -0.1867 0.2446 -0.2812 35389TIP3 H162741 2.885 4.202 12.734 -0.2233 0.3856 -1.4077 35389TIP3 H262742 2.988 4.272 12.648 1.1106 0.0594 -0.1246 35390TIP3 OH262743 3.338 8.095 4.403 0.1129 -0.0029 -0.9546 35390TIP3 H162744 3.336 8.101 4.498 -0.7444 0.1747 -0.9800 35390TIP3 H262745 3.361 8.004 4.385 -1.7035 -0.5745 -0.5637 35391TIP3 OH262746 7.813 3.086 2.423 -0.2850 -0.3718 -0.0126 35391TIP3 H162747 7.844 3.033 2.349 -2.3597 -1.3161 -0.2604 35391TIP3 H262748 7.838 3.037 2.501 -1.4965 -1.3458 -0.2195 35392TIP3 OH262749 8.931 10.943 12.555 -0.1032 -0.0686 0.0974 35392TIP3 H162750 8.862 11.008 12.543 -0.1405 -0.2117 -0.5216 35392TIP3 H262751 9.007 10.993 12.584 0.0603 0.3529 -1.0297 35393TIP3 OH262752 7.878 2.551 4.936 -0.2552 -0.4032 0.5254 35393TIP3 H162753 7.929 2.523 5.013 2.2503 1.2199 -0.4025 35393TIP3 H262754 7.797 2.585 4.973 1.1899 1.0802 2.6259 35394TIP3 OH262755 4.247 8.844 1.354 -0.0561 -0.3299 0.4443 35394TIP3 H162756 4.341 8.852 1.371 0.0155 -0.0818 -0.0379 35394TIP3 H262757 4.205 8.870 1.436 0.2239 2.5085 -0.1785 35395TIP3 OH262758 0.733 0.666 10.528 0.0839 0.1740 0.3087 35395TIP3 H162759 0.772 0.708 10.605 -2.2967 1.3655 0.9652 35395TIP3 H262760 0.639 0.673 10.542 -0.4199 -0.8731 -2.0592 35396TIP3 OH262761 5.542 8.033 5.323 0.0446 0.5443 0.6852 35396TIP3 H162762 5.609 8.083 5.276 0.1768 1.0037 1.3518 35396TIP3 H262763 5.588 7.957 5.359 -0.0988 0.0791 -0.0825 35397TIP3 OH262764 4.391 7.640 1.927 -0.4332 0.1369 -0.2799 35397TIP3 H162765 4.329 7.568 1.938 -0.9730 0.5985 -0.2584 35397TIP3 H262766 4.414 7.667 2.016 0.3448 -0.4900 -0.2831 35398TIP3 OH262767 2.842 5.868 10.654 -0.4496 0.1503 0.6215 35398TIP3 H162768 2.843 5.961 10.632 -0.0314 0.2059 0.8498 35398TIP3 H262769 2.857 5.866 10.748 -4.8843 0.0500 1.5283 35399TIP3 OH262770 0.823 10.513 10.929 -0.3339 -0.0702 0.2551 35399TIP3 H162771 0.765 10.525 10.854 -1.3107 -2.1708 0.5938 35399TIP3 H262772 0.897 10.571 10.912 -1.0091 0.2644 -1.8127 35400TIP3 OH262773 3.278 2.213 2.614 0.1253 -0.1234 0.0765 35400TIP3 H162774 3.250 2.123 2.601 -0.5718 0.1885 -0.7395 35400TIP3 H262775 3.358 2.221 2.562 0.0805 -0.2264 -0.0096 35401TIP3 OH262776 10.863 2.438 3.535 0.4976 -0.3229 0.1982 35401TIP3 H162777 10.843 2.369 3.473 -0.5550 -0.0612 0.2355 35401TIP3 H262778 10.812 2.418 3.612 2.6743 -1.2956 1.4845 35402TIP3 OH262779 8.514 9.100 3.050 0.0104 0.5038 -0.6799 35402TIP3 H162780 8.458 9.116 3.126 1.7574 1.8562 0.3932 35402TIP3 H262781 8.500 9.176 2.994 -1.5337 -0.6486 -1.9614 35403TIP3 OH262782 4.653 6.293 2.347 0.0037 -0.0738 0.0705 35403TIP3 H162783 4.569 6.258 2.378 -1.6451 2.0349 -1.6302 35403TIP3 H262784 4.661 6.377 2.391 2.1878 -0.9756 1.5362 35404TIP3 OH262785 11.026 9.927 13.130 -0.0788 0.1947 -0.1668 35404TIP3 H162786 10.943 9.907 13.085 -0.6956 -0.0054 1.0261 35404TIP3 H262787 11.090 9.932 13.059 -0.8507 -1.0067 -0.9996 35405TIP3 OH262788 5.019 10.974 1.759 0.6281 -0.3689 -0.0735 35405TIP3 H162789 4.934 10.947 1.722 0.9200 -1.3053 -0.0786 35405TIP3 H262790 5.071 10.999 1.683 0.9613 -1.5400 -0.2506 35406TIP3 OH262791 7.683 0.186 3.620 0.2776 -0.9245 0.2784 35406TIP3 H162792 7.704 0.266 3.571 1.1195 -0.5017 1.2985 35406TIP3 H262793 7.587 0.185 3.624 0.2420 1.6042 2.6906 35407TIP3 OH262794 4.274 7.626 4.564 -0.2802 -0.1744 -0.2470 35407TIP3 H162795 4.352 7.578 4.591 -0.7655 -0.7836 0.1277 35407TIP3 H262796 4.259 7.690 4.634 1.3047 1.7110 -1.5313 35408TIP3 OH262797 10.240 6.364 3.268 -0.4235 0.0505 -0.4011 35408TIP3 H162798 10.300 6.300 3.307 0.2893 0.2296 -1.1764 35408TIP3 H262799 10.175 6.313 3.221 -0.8908 -0.1460 0.4367 35409TIP3 OH262800 2.173 6.982 2.085 0.3348 0.4018 -0.0909 35409TIP3 H162801 2.094 6.928 2.088 1.9338 -2.0584 1.3457 35409TIP3 H262802 2.141 7.071 2.101 -2.2983 -0.2172 -1.2660 35410TIP3 OH262803 1.049 1.535 12.592 -0.5961 -0.2657 0.5890 35410TIP3 H162804 1.076 1.610 12.539 -2.3369 -0.5029 -0.7216 35410TIP3 H262805 0.973 1.566 12.641 -0.2383 -0.6641 1.4151 35411TIP3 OH262806 8.141 4.727 4.001 0.0274 -0.0716 0.4226 35411TIP3 H162807 8.097 4.689 4.077 0.0057 1.0258 0.9666 35411TIP3 H262808 8.080 4.712 3.929 -0.4623 -0.1073 0.8383 35412TIP3 OH262809 1.944 6.139 13.174 -0.6152 -0.2319 -0.0223 35412TIP3 H162810 1.865 6.176 13.214 -2.0889 0.3411 -3.1162 35412TIP3 H262811 1.928 6.045 13.174 -0.4029 -0.2856 0.9788 35413TIP3 OH262812 9.246 9.529 3.754 0.4176 -0.5606 -0.1629 35413TIP3 H162813 9.285 9.569 3.676 0.6992 0.5629 0.5403 35413TIP3 H262814 9.165 9.488 3.721 0.9098 -0.7590 -1.1743 35414TIP3 OH262815 2.224 4.986 11.342 0.2241 -0.4082 -0.7532 35414TIP3 H162816 2.204 5.048 11.272 0.8401 -1.2035 -1.6544 35414TIP3 H262817 2.320 4.985 11.347 0.2223 -1.2364 -0.7210 35415TIP3 OH262818 2.024 8.467 4.721 -0.5757 0.3538 -0.1044 35415TIP3 H162819 2.025 8.490 4.814 -0.0843 -2.5739 0.7085 35415TIP3 H262820 1.940 8.424 4.708 0.3261 -1.4405 -0.3456 35416TIP3 OH262821 8.837 1.474 11.182 0.6263 -0.1165 0.3870 35416TIP3 H162822 8.923 1.484 11.141 0.9269 -0.5998 0.8697 35416TIP3 H262823 8.831 1.547 11.244 0.3876 0.3186 -0.1427 35417TIP3 OH262824 4.699 4.238 13.150 -0.5456 -0.1995 -0.4934 35417TIP3 H162825 4.746 4.317 13.175 -1.8852 1.3492 -2.4807 35417TIP3 H262826 4.623 4.235 13.208 0.3391 -0.9514 0.6453 35418TIP3 OH262827 5.496 4.918 3.911 0.2889 -0.2182 -0.3685 35418TIP3 H162828 5.442 4.986 3.869 0.0137 -0.2164 -0.0159 35418TIP3 H262829 5.436 4.845 3.925 0.6022 -0.5660 -0.8131 35419TIP3 OH262830 3.932 6.622 1.477 0.1197 0.2102 -0.0338 35419TIP3 H162831 3.912 6.621 1.570 -1.8511 1.9950 -0.3772 35419TIP3 H262832 3.867 6.564 1.437 -0.2526 0.9174 -0.4767 35420TIP3 OH262833 0.922 4.611 12.981 -0.3668 0.4117 0.1486 35420TIP3 H162834 0.900 4.527 13.020 1.6692 -0.6137 -0.7958 35420TIP3 H262835 0.838 4.657 12.974 -1.3943 -1.1842 1.4464 35421TIP3 OH262836 0.035 11.406 2.201 -0.1868 0.4162 -0.2591 35421TIP3 H162837 0.055 11.330 2.255 0.7608 0.8097 -0.0272 35421TIP3 H262838 0.080 11.389 2.118 -1.4819 -0.0981 -0.8706 35422TIP3 OH262839 6.909 6.298 2.893 -0.2559 -0.1918 -0.5422 35422TIP3 H162840 6.979 6.327 2.951 -2.1423 0.0374 1.7769 35422TIP3 H262841 6.894 6.373 2.835 -0.2152 0.7530 0.6132 35423TIP3 OH262842 3.476 7.396 8.879 0.4333 0.2008 0.8219 35423TIP3 H162843 3.400 7.382 8.822 0.1710 1.6202 0.7977 35423TIP3 H262844 3.522 7.312 8.877 -0.1558 -0.1286 -0.6164 35424TIP3 OH262845 5.213 8.445 1.821 0.2902 -0.2532 0.5993 35424TIP3 H162846 5.277 8.375 1.826 -0.3523 -1.3037 -3.1127 35424TIP3 H262847 5.263 8.522 1.792 0.2461 -0.4585 -0.0267 35425TIP3 OH262848 4.450 5.889 4.247 -0.0092 0.4035 0.5414 35425TIP3 H162849 4.537 5.913 4.277 -0.0186 0.3014 0.6539 35425TIP3 H262850 4.403 5.972 4.238 0.0527 0.4478 0.6285 35426TIP3 OH262851 10.644 8.083 2.390 0.0216 -0.0471 0.6825 35426TIP3 H162852 10.556 8.086 2.426 -0.4012 0.5588 -0.3534 35426TIP3 H262853 10.681 8.169 2.410 -0.1665 0.2436 -0.1509 35427TIP3 OH262854 0.210 0.127 2.194 -0.7605 -0.3563 0.1168 35427TIP3 H162855 0.157 0.194 2.238 -1.3318 -1.4312 1.1048 35427TIP3 H262856 0.158 0.103 2.117 -2.0497 -1.8219 1.3847 35428TIP3 OH262857 1.450 1.416 5.063 -0.1159 0.2167 0.0536 35428TIP3 H162858 1.460 1.502 5.104 -0.3229 -0.1094 0.8051 35428TIP3 H262859 1.535 1.399 5.023 -0.1059 0.8158 -0.1909 35429TIP3 OH262860 2.938 9.175 2.633 -0.0522 0.4699 0.3524 35429TIP3 H162861 2.977 9.136 2.555 -1.0904 1.3339 -0.6338 35429TIP3 H262862 2.921 9.100 2.691 0.0755 -0.2703 -0.5446 35430TIP3 OH262863 4.195 10.058 13.663 -0.4985 0.2903 0.1031 35430TIP3 H162864 4.175 10.042 13.570 -2.6417 0.7211 0.4391 35430TIP3 H262865 4.278 10.104 13.662 -0.3590 0.0745 -1.5898 35431TIP3 OH262866 2.907 10.461 3.282 -0.4123 -0.3886 -0.3954 35431TIP3 H162867 2.987 10.426 3.242 0.3356 -0.5292 1.1691 35431TIP3 H262868 2.935 10.539 3.330 -1.1782 -0.5272 0.3064 35432TIP3 OH262869 3.599 3.474 3.295 0.5300 -0.1775 -0.0847 35432TIP3 H162870 3.684 3.484 3.253 1.6496 -1.6070 1.7097 35432TIP3 H262871 3.586 3.557 3.341 0.6341 0.2925 -0.8854 35433TIP3 OH262872 6.227 4.681 1.341 0.0797 0.5134 0.0294 35433TIP3 H162873 6.280 4.668 1.419 -0.5691 0.5049 0.4845 35433TIP3 H262874 6.140 4.705 1.375 -0.5539 -0.6928 -0.6374 35434TIP3 OH262875 3.190 0.837 3.754 -0.3696 0.7193 0.5960 35434TIP3 H162876 3.175 0.748 3.783 3.2601 -0.3553 -0.3410 35434TIP3 H262877 3.231 0.881 3.828 0.7429 0.6122 0.0690 35435TIP3 OH262878 7.485 6.153 4.195 -0.1896 -0.2085 0.1726 35435TIP3 H162879 7.543 6.223 4.224 -0.0181 -0.9345 1.7029 35435TIP3 H262880 7.399 6.193 4.188 -0.5785 -0.2527 3.2762 35436TIP3 OH262881 5.012 0.115 3.951 -0.4270 0.1621 -0.0473 35436TIP3 H162882 5.079 0.057 3.987 -0.9337 0.1557 0.9370 35436TIP3 H262883 5.048 0.146 3.868 -0.6128 -2.4548 -1.2174 35437TIP3 OH262884 7.284 7.601 1.201 -0.5188 0.4955 -0.4620 35437TIP3 H162885 7.319 7.540 1.266 -0.7258 0.5112 -0.3369 35437TIP3 H262886 7.330 7.683 1.217 -0.2462 0.3771 -0.6237 35438TIP3 OH262887 1.773 6.291 10.618 0.4565 -0.4611 -0.3648 35438TIP3 H162888 1.705 6.339 10.571 1.2342 -0.9854 -2.1210 35438TIP3 H262889 1.804 6.225 10.556 1.2091 -1.5401 1.0783 35439TIP3 OH262890 4.406 4.666 2.122 -0.2641 0.0905 -0.1839 35439TIP3 H162891 4.382 4.663 2.215 0.8343 0.3404 0.1248 35439TIP3 H262892 4.334 4.713 2.080 -1.7318 -1.6667 0.1978 35440TIP3 OH262893 9.833 11.422 2.870 -0.1426 -0.3396 0.2294 35440TIP3 H162894 9.849 11.328 2.878 -1.1680 -0.4693 0.9657 35440TIP3 H262895 9.914 11.463 2.899 -0.6620 -0.9746 2.7741 35441TIP3 OH262896 5.678 2.067 3.580 0.3075 0.5996 0.1280 35441TIP3 H162897 5.749 2.009 3.607 0.7954 0.3664 -1.5511 35441TIP3 H262898 5.602 2.037 3.631 0.4935 -1.6525 -0.7871 35442TIP3 OH262899 5.909 7.196 3.331 0.2779 -0.2861 0.5250 35442TIP3 H162900 5.872 7.171 3.416 -0.2065 -0.0070 0.3936 35442TIP3 H262901 5.834 7.198 3.271 0.6243 -0.5447 0.0711 35443TIP3 OH262902 6.264 10.177 2.344 0.2489 0.1711 0.0658 35443TIP3 H162903 6.226 10.264 2.348 0.6321 0.4928 -2.1337 35443TIP3 H262904 6.354 10.191 2.317 0.3054 -0.9044 -0.3603 35444TIP3 OH262905 7.137 10.884 12.550 0.3917 -0.4368 -0.2007 35444TIP3 H162906 7.128 10.979 12.541 2.5860 -0.1086 0.3827 35444TIP3 H262907 7.182 10.872 12.634 0.4847 -1.9673 -0.4414 35445TIP3 OH262908 1.317 9.098 2.632 -0.2358 -0.8015 -0.7535 35445TIP3 H162909 1.264 9.067 2.559 1.9155 -1.1472 -2.2307 35445TIP3 H262910 1.407 9.074 2.610 0.7885 1.1786 0.8825 35446TIP3 OH262911 7.405 7.840 1.298 -0.5416 0.5125 -0.6122 35446TIP3 H162912 7.493 7.803 1.294 -1.4995 -1.8260 -2.0970 35446TIP3 H262913 7.385 7.844 1.391 0.8734 0.4734 -0.2722 35447TIP3 OH262914 8.237 1.914 3.785 0.0110 0.3097 -0.2081 35447TIP3 H162915 8.332 1.905 3.798 -0.0628 -0.0931 0.0910 35447TIP3 H262916 8.199 1.893 3.870 -0.4675 -1.9618 -0.9036 35448TIP3 OH262917 2.234 11.038 13.239 0.8704 -0.4170 -0.5689 35448TIP3 H162918 2.230 10.974 13.167 -1.5696 0.1696 -1.0216 35448TIP3 H262919 2.246 10.985 13.318 3.5087 -1.0777 -1.3106 35449TIP3 OH262920 3.062 2.384 4.204 -0.3841 0.0776 0.2944 35449TIP3 H162921 3.060 2.289 4.193 -0.3616 -0.1050 1.6750 35449TIP3 H262922 3.084 2.417 4.117 -1.6092 -1.1046 -0.5131 35450TIP3 OH262923 3.558 6.702 1.068 -0.0946 -0.2231 0.3487 35450TIP3 H162924 3.646 6.722 1.036 0.8674 -2.0436 1.6521 35450TIP3 H262925 3.527 6.633 1.011 -0.4011 -0.0666 0.3258 35451TIP3 OH262926 11.007 9.220 3.776 -1.2161 0.2546 0.0619 35451TIP3 H162927 11.030 9.302 3.732 -0.9214 -0.9004 -2.0996 35451TIP3 H262928 10.916 9.204 3.751 -0.9926 -0.5049 -0.3056 35452TIP3 OH262929 3.109 9.039 0.813 -0.1684 -0.0276 -0.4026 35452TIP3 H162930 3.155 9.113 0.852 0.2049 0.5914 -1.9433 35452TIP3 H262931 3.081 8.986 0.888 0.0620 1.3570 0.7056 35453TIP3 OH262932 3.448 0.543 4.851 0.4741 -0.3090 -0.3832 35453TIP3 H162933 3.493 0.627 4.856 -0.1173 0.1410 -2.1782 35453TIP3 H262934 3.455 0.507 4.940 1.2199 1.3646 0.2680 35454TIP3 OH262935 7.216 7.936 1.752 0.3043 0.5778 0.1346 35454TIP3 H162936 7.245 8.008 1.696 -1.1869 0.9620 -0.1797 35454TIP3 H262937 7.211 7.974 1.840 -1.3158 1.1314 -0.1690 35455TIP3 OH262938 9.939 1.165 0.273 -0.5205 -0.7262 0.5264 35455TIP3 H162939 9.997 1.214 0.215 -1.8726 0.5013 0.1430 35455TIP3 H262940 9.948 1.209 0.358 -1.7083 0.2272 0.1899 35456TIP3 OH262941 3.535 10.318 3.205 -0.0372 0.1549 -0.1836 35456TIP3 H162942 3.531 10.294 3.297 -0.3008 -0.3800 -0.3279 35456TIP3 H262943 3.464 10.382 3.194 -1.3116 -1.2211 -0.4100 35457TIP3 OH262944 4.399 9.075 3.692 0.0654 0.3389 -0.0515 35457TIP3 H162945 4.311 9.109 3.712 -0.8466 -0.7604 -1.8915 35457TIP3 H262946 4.446 9.151 3.658 -0.0035 1.0438 1.3544 35458TIP3 OH262947 3.138 8.825 11.056 -0.1320 -0.3748 0.4845 35458TIP3 H162948 3.095 8.758 11.110 -1.4104 0.1704 0.1854 35458TIP3 H262949 3.159 8.780 10.975 -1.3437 -0.3510 0.1338 35459TIP3 OH262950 4.160 5.177 1.171 0.3822 0.0080 0.6113 35459TIP3 H162951 4.152 5.120 1.094 0.0029 0.3457 0.3927 35459TIP3 H262952 4.076 5.168 1.216 0.8702 -0.7663 1.4051 35460TIP3 OH262953 2.388 0.599 5.133 0.2205 0.2954 0.1858 35460TIP3 H162954 2.400 0.694 5.133 -0.6564 0.4208 1.0389 35460TIP3 H262955 2.459 0.565 5.187 0.7823 0.4261 -0.4669 35461TIP3 OH262956 7.408 8.224 13.013 -0.0362 0.3433 -0.1952 35461TIP3 H162957 7.348 8.294 12.989 -1.7424 -0.7241 0.7405 35461TIP3 H262958 7.354 8.144 13.011 1.6457 -0.8416 -0.4737 35462TIP3 OH262959 2.866 11.394 13.423 0.0367 -0.0349 -0.7485 35462TIP3 H162960 2.851 11.485 13.446 0.9903 -0.0857 0.1360 35462TIP3 H262961 2.905 11.398 13.335 1.5558 0.5312 -0.0784 35463TIP3 OH262962 4.971 10.201 12.579 -0.1484 -0.5759 0.0292 35463TIP3 H162963 5.055 10.228 12.542 -0.0847 0.8028 1.0974 35463TIP3 H262964 4.927 10.156 12.507 0.7219 0.3696 -1.1395 35464TIP3 OH262965 7.252 3.803 2.872 0.9912 -0.2742 0.1386 35464TIP3 H162966 7.245 3.830 2.963 -0.9480 -0.9537 0.2406 35464TIP3 H262967 7.346 3.795 2.856 1.4390 1.5740 1.5321 35465TIP3 OH262968 5.576 9.482 3.978 0.3794 0.4275 -0.0422 35465TIP3 H162969 5.602 9.544 3.910 0.2888 -0.7829 -1.2324 35465TIP3 H262970 5.583 9.396 3.936 0.2471 -0.3576 1.4674 35466TIP3 OH262971 8.615 4.100 2.815 -1.0503 -0.3934 0.2673 35466TIP3 H162972 8.705 4.090 2.784 -1.1798 -1.8395 0.2937 35466TIP3 H262973 8.624 4.112 2.910 -0.8780 -0.3804 0.2496 35467TIP3 OH262974 8.698 2.397 2.121 -0.0207 0.3239 -0.0776 35467TIP3 H162975 8.730 2.353 2.042 1.8732 0.2982 0.6500 35467TIP3 H262976 8.657 2.328 2.172 1.1073 -0.2095 0.1338 35468TIP3 OH262977 6.430 3.848 11.341 0.0308 0.5188 0.4333 35468TIP3 H162978 6.485 3.911 11.294 1.1587 0.4197 1.5849 35468TIP3 H262979 6.491 3.795 11.392 -1.1668 0.8239 2.2657 35469TIP3 OH262980 5.346 3.380 2.081 -0.4118 0.3665 0.2413 35469TIP3 H162981 5.396 3.423 2.150 0.5923 -0.1576 -0.1348 35469TIP3 H262982 5.283 3.446 2.051 -1.0602 0.5140 1.8290 35470TIP3 OH262983 6.163 0.035 0.072 0.0622 0.5615 0.3376 35470TIP3 H162984 6.088 0.082 0.035 0.0034 0.3132 0.1351 35470TIP3 H262985 6.128 -0.051 0.095 0.3970 0.2637 -0.2316 35471TIP3 OH262986 10.279 7.594 12.975 -0.0571 -0.4623 -0.0564 35471TIP3 H162987 10.239 7.681 12.979 0.5950 -0.1894 1.7736 35471TIP3 H262988 10.260 7.562 12.887 0.9340 2.1333 -1.3303 35472TIP3 OH262989 3.947 10.716 4.684 0.0458 0.0655 0.3994 35472TIP3 H162990 3.867 10.765 4.706 2.2053 3.7038 0.9746 35472TIP3 H262991 3.932 10.629 4.721 -3.1872 0.9275 1.4950 35473TIP3 OH262992 8.562 10.841 2.718 0.6749 0.4738 0.3201 35473TIP3 H162993 8.562 10.762 2.772 0.7329 0.7569 0.7408 35473TIP3 H262994 8.567 10.913 2.781 -2.5999 0.9678 0.1767 35474TIP3 OH262995 8.331 1.453 3.985 0.2606 0.4106 0.0002 35474TIP3 H162996 8.236 1.457 3.987 0.3061 1.8020 1.4278 35474TIP3 H262997 8.354 1.379 4.042 0.0403 -0.5817 -1.1662 35475TIP3 OH262998 4.507 9.996 2.927 0.0416 -0.1590 0.6196 35475TIP3 H162999 4.423 9.970 2.964 -0.5633 0.2479 -0.4322 35475TIP3 H263000 4.497 9.982 2.832 -0.5860 4.3353 -0.2165 35476TIP3 OH263001 10.320 2.265 4.080 0.3302 -0.3691 -0.1986 35476TIP3 H163002 10.365 2.212 4.014 -1.0592 -1.2743 -0.4448 35476TIP3 H263003 10.377 2.260 4.157 0.8266 -1.1876 -0.6067 35477TIP3 OH263004 3.251 7.524 0.644 0.1015 0.2820 -1.1784 35477TIP3 H163005 3.240 7.429 0.635 0.1103 0.3125 -1.5199 35477TIP3 H263006 3.323 7.534 0.706 -0.3825 0.0725 -0.5591 35478TIP3 OH263007 3.882 4.257 2.068 -0.0566 0.6842 -0.0262 35478TIP3 H163008 3.930 4.338 2.086 -0.5088 1.3668 -1.6772 35478TIP3 H263009 3.939 4.187 2.098 0.2435 1.6029 1.6794 35479TIP3 OH263010 5.061 0.093 11.176 -0.1407 -0.5245 0.3777 35479TIP3 H163011 5.045 0.152 11.103 1.2068 1.1496 1.3564 35479TIP3 H263012 5.005 0.018 11.159 0.2092 -0.2658 -2.4211 35480TIP3 OH263013 4.064 0.250 1.410 0.3257 0.1667 -0.2837 35480TIP3 H163014 3.998 0.205 1.358 1.2993 1.3438 -2.6630 35480TIP3 H263015 4.136 0.188 1.418 0.3646 0.1505 -0.7678 35481TIP3 OH263016 10.650 11.294 8.442 0.6336 -0.8118 -0.5364 35481TIP3 H163017 10.572 11.266 8.394 0.9651 -1.3398 -0.7828 35481TIP3 H263018 10.669 11.381 8.408 0.8139 -1.1461 -1.3117 35482TIP3 OH263019 4.987 7.532 2.964 -0.3193 -0.4256 0.4336 35482TIP3 H163020 4.892 7.525 2.949 -0.2197 -0.0757 -0.4056 35482TIP3 H263021 5.004 7.626 2.966 0.2944 -0.4522 -1.4515 35483TIP3 OH263022 7.127 6.468 12.872 0.4896 0.4892 0.1357 35483TIP3 H163023 7.045 6.514 12.853 -0.7935 -1.5014 0.6327 35483TIP3 H263024 7.172 6.463 12.788 0.2182 1.7485 -0.1083 35484TIP3 OH263025 5.726 8.498 0.435 0.0097 -0.3903 -0.6245 35484TIP3 H163026 5.782 8.572 0.413 0.9800 -0.6894 0.6949 35484TIP3 H263027 5.736 8.438 0.361 -0.6451 0.6724 -1.6232 35485TIP3 OH263028 3.699 6.176 13.621 0.2834 -0.4417 -0.1182 35485TIP3 H163029 3.751 6.186 13.541 -0.8045 0.9356 -0.6988 35485TIP3 H263030 3.758 6.203 13.691 0.5124 0.6705 -0.7156 35486TIP3 OH263031 7.228 2.202 2.449 0.3783 -0.1710 -0.3835 35486TIP3 H163032 7.241 2.200 2.354 -0.4556 0.2144 -0.5212 35486TIP3 H263033 7.217 2.295 2.469 -2.6304 -0.4025 -0.4151 35487TIP3 OH263034 6.991 5.785 1.974 -0.3180 -0.7896 0.0465 35487TIP3 H163035 6.994 5.879 1.957 0.8801 -0.7574 0.3968 35487TIP3 H263036 7.080 5.755 1.957 -1.2728 -2.3798 -2.9235 35488TIP3 OH263037 6.242 8.040 12.060 0.4011 -0.0874 0.0548 35488TIP3 H163038 6.284 7.955 12.050 0.9405 0.2847 -1.0082 35488TIP3 H263039 6.259 8.065 12.151 1.2948 -0.5736 0.0340 35489TIP3 OH263040 4.640 4.815 4.059 0.3214 -0.4074 0.0078 35489TIP3 H163041 4.603 4.903 4.063 -1.6249 -1.2032 1.4790 35489TIP3 H263042 4.722 4.820 4.108 -0.0401 0.4655 0.5272 35490TIP3 OH263043 7.452 7.163 13.511 -0.5637 0.1265 0.4046 35490TIP3 H163044 7.492 7.168 13.425 -1.1150 2.7723 0.2184 35490TIP3 H263045 7.369 7.117 13.497 -0.4840 0.2203 -0.3898 35491TIP3 OH263046 3.304 7.281 4.247 0.0819 -0.3787 -0.6613 35491TIP3 H163047 3.218 7.322 4.237 -0.0018 -0.6377 -1.0150 35491TIP3 H263048 3.292 7.191 4.217 0.8235 -0.0115 -2.1637 35492TIP3 OH263049 3.714 3.211 0.667 -0.3182 0.2569 0.2315 35492TIP3 H163050 3.774 3.283 0.686 0.0392 0.1213 -0.3480 35492TIP3 H263051 3.748 3.138 0.720 -0.3018 0.3378 0.3325 35493TIP3 OH263052 0.103 7.019 1.927 0.5825 -0.6847 0.1735 35493TIP3 H163053 0.108 7.076 1.850 1.8820 -1.9143 -0.6870 35493TIP3 H263054 0.163 7.059 1.990 1.6418 -1.1699 -0.5003 35494TIP3 OH263055 5.440 5.307 1.051 0.4268 0.2334 0.4072 35494TIP3 H163056 5.355 5.345 1.031 0.6526 0.4829 -0.0872 35494TIP3 H263057 5.480 5.368 1.114 0.9340 1.0133 -0.6494 35495TIP3 OH263058 5.139 10.266 4.519 0.0179 -0.0276 -0.5365 35495TIP3 H163059 5.060 10.235 4.475 -0.5581 0.4598 0.1553 35495TIP3 H263060 5.189 10.310 4.450 -0.0038 -0.8903 -1.1170 35496TIP3 OH263061 4.610 10.790 2.340 -0.1980 -0.5106 -0.4739 35496TIP3 H163062 4.636 10.778 2.432 -2.3397 1.2564 0.4365 35496TIP3 H263063 4.693 10.791 2.292 1.0594 -0.3172 1.5693 35497TIP3 OH263064 4.608 6.881 2.348 0.0494 -0.0362 -0.6815 35497TIP3 H163065 4.576 6.956 2.398 4.0451 1.6640 -0.3129 35497TIP3 H263066 4.605 6.911 2.257 2.7716 1.2544 -0.4536 35498TIP3 OH263067 2.641 5.881 3.821 -0.5761 -0.2136 0.3446 35498TIP3 H163068 2.553 5.866 3.857 -1.4440 0.7197 -1.2600 35498TIP3 H263069 2.700 5.846 3.888 -2.1272 -0.1411 1.8451 35499TIP3 OH263070 10.434 2.690 1.845 0.4684 -0.0100 -0.6515 35499TIP3 H163071 10.360 2.651 1.798 -0.3393 0.8167 -0.0986 35499TIP3 H263072 10.499 2.708 1.777 0.7307 -1.9405 -0.9751 35500TIP3 OH263073 7.754 5.780 1.308 0.2734 0.0119 -0.4067 35500TIP3 H163074 7.809 5.773 1.229 1.7842 0.8267 0.5297 35500TIP3 H263075 7.785 5.710 1.365 -0.9470 -0.6960 -0.5807 35501TIP3 OH263076 0.706 7.473 4.149 -0.0723 0.0791 0.0142 35501TIP3 H163077 0.658 7.407 4.199 -1.9846 0.0315 -1.7935 35501TIP3 H263078 0.640 7.516 4.096 1.1683 3.2360 0.8072 35502TIP3 OH263079 9.539 10.927 3.713 0.0874 -0.1846 -0.2301 35502TIP3 H163080 9.515 10.852 3.766 -1.5857 1.1202 0.9710 35502TIP3 H263081 9.460 10.980 3.708 1.3768 1.8470 -0.4455 35503TIP3 OH263082 6.704 0.865 10.664 0.3622 -0.0725 -0.5474 35503TIP3 H163083 6.610 0.869 10.680 0.2612 -2.1139 -0.2695 35503TIP3 H263084 6.744 0.880 10.750 0.2911 0.5476 -0.6198 35504TIP3 OH263085 6.121 3.626 2.866 0.0830 -0.0436 -0.6165 35504TIP3 H163086 6.158 3.707 2.901 0.0108 -0.3418 0.1555 35504TIP3 H263087 6.197 3.575 2.839 0.1458 0.1283 -0.7653 35505TIP3 OH263088 6.676 7.108 1.813 0.3021 0.0853 -0.3077 35505TIP3 H163089 6.693 7.202 1.808 0.4776 0.5255 4.4987 35505TIP3 H263090 6.584 7.101 1.837 -0.2175 -1.1692 -2.3972 35506TIP3 OH263091 4.575 7.109 3.410 -0.0111 -0.6530 -0.3138 35506TIP3 H163092 4.489 7.083 3.375 0.3252 0.8739 -2.4653 35506TIP3 H263093 4.586 7.200 3.382 2.3413 -0.8213 -0.1319 35507TIP3 OH263094 4.388 0.314 9.435 -0.1316 -0.3236 0.2250 35507TIP3 H163095 4.297 0.328 9.460 -0.5345 -1.3539 -0.6076 35507TIP3 H263096 4.407 0.224 9.462 1.2324 0.4359 2.0436 35508TIP3 OH263097 1.364 3.360 4.454 0.5214 -0.2313 -0.0337 35508TIP3 H163098 1.333 3.269 4.446 -0.6092 0.1690 -0.3798 35508TIP3 H263099 1.285 3.410 4.475 0.5098 1.1365 -2.8807 35509TIP3 OH263100 8.504 6.680 3.596 0.1302 -0.4918 -0.2536 35509TIP3 H163101 8.524 6.606 3.539 1.4024 1.2781 -2.2381 35509TIP3 H263102 8.413 6.701 3.578 0.0447 -0.9680 -0.3874 35510TIP3 OH263103 5.954 5.456 3.245 0.2048 0.0647 0.3936 35510TIP3 H163104 5.952 5.401 3.323 1.4765 0.2513 0.5783 35510TIP3 H263105 5.893 5.527 3.263 0.6581 0.2256 1.3043 35511TIP3 OH263106 5.471 8.172 12.413 0.4969 0.0404 -0.1660 35511TIP3 H163107 5.424 8.104 12.460 -1.5394 0.0947 -1.9380 35511TIP3 H263108 5.448 8.158 12.321 3.1683 0.7673 -1.0286 35512TIP3 OH263109 10.082 8.520 9.955 -0.0596 0.1589 0.2503 35512TIP3 H163110 10.127 8.470 10.023 0.0245 -0.6591 -0.3873 35512TIP3 H263111 10.152 8.554 9.899 -0.1867 -0.7148 -0.4690 35513TIP3 OH263112 9.136 8.269 3.369 -0.0766 0.1914 0.1115 35513TIP3 H163113 9.093 8.345 3.408 -1.6316 -0.4635 -0.2662 35513TIP3 H263114 9.120 8.277 3.275 0.7101 -0.0320 -0.0537 35514TIP3 OH263115 6.966 8.286 2.159 -0.3575 0.3829 0.0025 35514TIP3 H163116 6.879 8.289 2.198 -0.7418 -0.4653 -0.7504 35514TIP3 H263117 7.023 8.256 2.230 -0.3484 2.5824 0.9896 35515TIP3 OH263118 9.531 0.495 3.673 0.2001 -0.0310 0.0957 35515TIP3 H163119 9.533 0.421 3.733 -0.4149 0.2070 0.4218 35515TIP3 H263120 9.469 0.556 3.712 1.7832 1.3184 0.6104 35516TIP3 OH263121 6.701 7.521 3.982 0.6286 -0.8393 -0.7942 35516TIP3 H163122 6.721 7.453 3.917 -0.2945 -2.8145 0.8647 35516TIP3 H263123 6.718 7.479 4.066 1.1396 1.4151 0.3136 35517TIP3 OH263124 2.863 2.394 1.647 0.0530 -0.1349 0.1721 35517TIP3 H163125 2.786 2.349 1.611 -0.7847 1.8101 -0.6414 35517TIP3 H263126 2.938 2.351 1.606 -0.7876 0.3243 -2.0256 35518TIP3 OH263127 7.646 1.128 11.286 -0.3164 0.1918 -0.8203 35518TIP3 H163128 7.594 1.057 11.325 -0.5305 -0.2979 -1.9670 35518TIP3 H263129 7.634 1.118 11.192 -0.1500 1.6187 -1.0160 35519TIP3 OH263130 8.745 5.409 10.832 -0.3710 0.1557 -0.1338 35519TIP3 H163131 8.707 5.351 10.765 2.9156 -0.9636 -1.2408 35519TIP3 H263132 8.758 5.492 10.787 1.1852 -0.3848 -0.7430 35520TIP3 OH263133 4.930 0.825 12.720 -0.6976 -0.8064 0.2557 35520TIP3 H163134 4.834 0.822 12.719 -0.6836 -0.9640 -0.5199 35520TIP3 H263135 4.953 0.897 12.661 -0.3441 -0.4245 0.8367 35521TIP3 OH263136 1.212 9.024 3.577 0.1657 -0.3291 -0.5847 35521TIP3 H163137 1.162 9.105 3.584 0.3261 -0.2657 -0.1428 35521TIP3 H263138 1.256 9.016 3.662 -0.4234 -1.2533 -0.3560 35522TIP3 OH263139 7.710 1.742 2.461 0.0351 -0.0303 -0.1220 35522TIP3 H163140 7.750 1.826 2.484 2.1381 -1.0239 0.0904 35522TIP3 H263141 7.780 1.692 2.420 -1.7324 -0.9576 -2.2249 35523TIP3 OH263142 8.503 5.248 1.222 0.3184 0.3020 0.0432 35523TIP3 H163143 8.462 5.322 1.267 0.6280 0.3215 0.2931 35523TIP3 H263144 8.522 5.281 1.134 0.0228 0.3691 0.0030 35524TIP3 OH263145 5.056 10.699 3.972 -0.6564 -0.1708 0.4911 35524TIP3 H163146 4.964 10.678 3.986 -0.8401 0.0402 -0.3590 35524TIP3 H263147 5.066 10.701 3.877 0.6619 -2.0807 0.5317 35525TIP3 OH263148 10.021 8.189 2.238 0.0136 -0.1473 0.1606 35525TIP3 H163149 9.927 8.203 2.251 -0.4731 -0.6358 -2.3225 35525TIP3 H263150 10.052 8.271 2.200 0.0081 -0.8511 -1.4505 35526TIP3 OH263151 11.192 5.315 1.714 -0.1863 -0.7057 0.6067 35526TIP3 H163152 11.255 5.284 1.650 -0.5007 -2.1744 0.9793 35526TIP3 H263153 11.131 5.370 1.663 0.2591 -0.8644 -0.1101 35527TIP3 OH263154 1.148 1.601 9.456 0.0736 -0.3597 -0.0130 35527TIP3 H163155 1.117 1.677 9.407 -0.7930 -0.3356 0.5563 35527TIP3 H263156 1.081 1.534 9.442 0.5226 -0.8186 -0.0005 35528TIP3 OH263157 10.167 0.777 4.056 -0.2574 -0.3339 -0.1018 35528TIP3 H163158 10.116 0.714 4.005 -1.1113 0.1135 0.1867 35528TIP3 H263159 10.142 0.862 4.021 0.2725 -0.1004 0.0727 35529TIP3 OH263160 6.457 10.585 4.568 -0.3872 0.0156 0.3385 35529TIP3 H163161 6.445 10.587 4.663 -0.5655 0.5012 0.3122 35529TIP3 H263162 6.454 10.678 4.542 0.9467 -0.0117 0.0173 35530TIP3 OH263163 1.770 9.188 3.603 0.4470 -0.2267 -0.1844 35530TIP3 H163164 1.687 9.140 3.604 0.9820 -1.2071 1.8455 35530TIP3 H263165 1.745 9.279 3.617 -0.2778 -0.6006 1.1901 35531TIP3 OH263166 8.597 7.464 0.229 -0.4201 0.5311 0.5772 35531TIP3 H163167 8.533 7.531 0.252 -0.3052 0.0870 2.3747 35531TIP3 H263168 8.548 7.382 0.233 -0.4505 0.4292 -1.1424 35532TIP3 OH263169 5.097 4.078 3.923 0.1893 -0.4261 0.6236 35532TIP3 H163170 5.175 4.044 3.968 0.5348 1.2708 1.3630 35532TIP3 H263171 5.111 4.054 3.831 1.0891 -1.0222 0.9001 35533TIP3 OH263172 8.404 8.619 4.288 0.1351 -0.2382 0.2310 35533TIP3 H163173 8.374 8.549 4.231 1.1365 -0.1550 -0.4334 35533TIP3 H263174 8.350 8.695 4.264 1.3342 0.1233 -1.4990 35534TIP3 OH263175 1.938 6.037 1.272 0.1943 0.2153 -0.1082 35534TIP3 H163176 1.996 6.112 1.261 0.9002 -0.2225 0.4474 35534TIP3 H263177 1.884 6.059 1.348 0.6345 0.0241 0.2632 35535TIP3 OH263178 7.943 4.025 1.262 0.0079 -0.4848 -0.4951 35535TIP3 H163179 7.984 3.986 1.184 -0.7064 0.0636 -1.1587 35535TIP3 H263180 8.013 4.073 1.304 0.2488 -0.2123 -1.1882 35536TIP3 OH263181 4.640 2.814 1.557 -0.0125 0.4870 0.0779 35536TIP3 H163182 4.691 2.893 1.541 -0.7851 1.2202 1.1420 35536TIP3 H263183 4.662 2.756 1.484 2.7383 0.5508 0.7465 35537TIP3 OH263184 11.014 1.001 2.022 -0.2419 -0.1740 0.1542 35537TIP3 H163185 11.055 0.923 1.986 0.9086 1.3209 -1.9904 35537TIP3 H263186 10.936 1.015 1.968 -0.3232 0.2744 0.3775 35538TIP3 OH263187 6.973 0.418 4.795 0.0978 0.0225 0.3663 35538TIP3 H163188 6.950 0.369 4.874 0.6970 -0.3870 0.2932 35538TIP3 H263189 6.974 0.510 4.823 1.7901 -0.2110 1.2323 35539TIP3 OH263190 6.753 3.900 1.571 -0.1843 -0.2337 -0.0536 35539TIP3 H163191 6.788 3.947 1.647 0.5019 0.1907 -0.6216 35539TIP3 H263192 6.679 3.954 1.542 -0.5177 -0.4529 0.3668 35540TIP3 OH263193 11.042 3.908 3.350 0.1568 -0.2250 0.0702 35540TIP3 H163194 11.090 3.970 3.296 -0.4542 -0.9417 -1.3301 35540TIP3 H263195 11.031 3.831 3.295 0.5247 -1.4432 1.6215 35541TIP3 OH263196 10.702 0.040 9.963 0.1022 -0.0247 -0.0125 35541TIP3 H163197 10.667 0.043 10.052 0.8091 -0.1609 0.2784 35541TIP3 H263198 10.785 0.088 9.968 1.3353 -2.0371 -0.0229 35542TIP3 OH263199 6.540 9.054 0.547 0.5359 -0.2457 0.5671 35542TIP3 H163200 6.457 9.007 0.541 -0.0500 0.8285 -0.0260 35542TIP3 H263201 6.562 9.052 0.640 0.1983 -1.1303 0.6344 35543TIP3 OH263202 9.744 4.637 13.491 0.0795 -0.1415 -0.4156 35543TIP3 H163203 9.702 4.720 13.466 1.1852 0.8396 0.8622 35543TIP3 H263204 9.739 4.583 13.412 0.4834 1.6035 -1.6859 35544TIP3 OH263205 8.997 6.258 3.970 0.2186 -0.2744 0.7594 35544TIP3 H163206 9.057 6.189 3.997 0.4849 0.4125 1.9943 35544TIP3 H263207 9.045 6.308 3.904 -0.0961 -1.4213 -0.3795 35545TIP3 OH263208 10.884 7.391 1.002 -0.2004 -0.5666 -0.2681 35545TIP3 H163209 10.812 7.453 1.014 1.0392 0.3836 3.7976 35545TIP3 H263210 10.958 7.431 1.046 1.6007 -3.4475 -0.4148 35546TIP3 OH263211 6.590 4.362 11.758 0.0528 0.2191 -0.0902 35546TIP3 H163212 6.507 4.318 11.740 0.7679 -1.4817 0.5458 35546TIP3 H263213 6.566 4.436 11.813 -1.0967 0.0314 -0.3117 35547TIP3 OH263214 9.817 0.353 4.773 0.0683 -0.0828 0.5283 35547TIP3 H163215 9.825 0.437 4.819 -0.4117 -0.1447 0.7346 35547TIP3 H263216 9.907 0.321 4.767 0.4039 0.9771 -0.5631 35548TIP3 OH263217 7.350 8.425 4.001 -0.1424 0.2272 -0.0011 35548TIP3 H163218 7.388 8.405 3.915 1.0933 1.2079 0.2813 35548TIP3 H263219 7.419 8.404 4.063 -0.4890 0.9068 0.6355 35549TIP3 OH263220 7.526 0.470 1.400 0.1908 -0.0617 -0.4920 35549TIP3 H163221 7.450 0.521 1.428 -0.0642 -1.0266 0.6768 35549TIP3 H263222 7.561 0.518 1.325 -1.2333 0.7053 -0.7016 35550TIP3 OH263223 7.152 1.382 13.295 -0.0888 0.0433 -0.2050 35550TIP3 H163224 7.222 1.328 13.258 2.2773 2.0031 1.1147 35550TIP3 H263225 7.118 1.330 13.369 2.2506 0.3025 1.1528 35551TIP3 OH263226 2.337 2.679 10.267 -0.1867 -0.1911 -0.2569 35551TIP3 H163227 2.411 2.736 10.247 1.5989 -2.2494 0.1355 35551TIP3 H263228 2.302 2.654 10.182 -0.5553 0.8823 -0.4420 35552TIP3 OH263229 4.354 1.279 4.358 0.5153 -0.1455 0.7160 35552TIP3 H163230 4.402 1.206 4.318 1.3360 0.4456 0.5757 35552TIP3 H263231 4.264 1.268 4.329 0.7409 -0.7867 0.2357 35553TIP3 OH263232 10.507 7.971 3.164 -0.2644 -0.0886 -0.6842 35553TIP3 H163233 10.484 8.004 3.077 -0.0680 1.2851 -0.2291 35553TIP3 H263234 10.581 7.912 3.148 -0.6454 -0.3525 -1.5204 35554TIP3 OH263235 10.574 10.599 0.846 -0.1390 0.4115 -0.0370 35554TIP3 H163236 10.560 10.514 0.887 -0.6563 1.0840 1.2261 35554TIP3 H263237 10.507 10.656 0.883 1.4138 1.8836 0.6737 35555TIP3 OH263238 11.526 5.540 1.426 0.0541 -0.1488 -0.1189 35555TIP3 H163239 11.538 5.458 1.379 -0.4645 0.1522 -0.7975 35555TIP3 H263240 11.549 5.520 1.516 1.0253 -0.7552 -0.4828 35556TIP3 OH263241 3.879 9.223 4.571 0.2034 -0.8305 0.1843 35556TIP3 H163242 3.800 9.266 4.538 0.8228 -0.4782 -0.9148 35556TIP3 H263243 3.948 9.250 4.510 1.2057 -1.0047 1.2107 35557TIP3 OH263244 0.572 6.736 2.953 -0.2869 -0.2267 0.0727 35557TIP3 H163245 0.536 6.673 2.890 1.9921 0.2991 -1.9210 35557TIP3 H263246 0.554 6.699 3.039 -1.8244 -1.9615 -0.9398 35558TIP3 OH263247 8.837 5.932 1.795 0.3076 -0.6450 -0.2662 35558TIP3 H163248 8.846 5.869 1.723 0.5293 0.8109 -1.5495 35558TIP3 H263249 8.781 5.887 1.859 -0.2929 -1.7774 -1.5491 35559TIP3 OH263250 6.512 6.856 1.522 -0.3094 -0.3567 -0.1476 35559TIP3 H163251 6.424 6.821 1.538 -0.1042 -0.5918 0.5098 35559TIP3 H263252 6.503 6.908 1.442 -1.2760 0.4364 0.4470 35560TIP3 OH263253 6.969 3.336 12.824 -0.5591 0.0806 0.1806 35560TIP3 H163254 6.912 3.365 12.752 -1.0825 0.8533 0.8908 35560TIP3 H263255 6.916 3.271 12.871 0.1457 -1.1683 -0.6735 35561TIP3 OH263256 2.755 8.480 3.623 -0.1963 -0.1556 -0.0558 35561TIP3 H163257 2.796 8.398 3.594 -0.5877 -0.3541 -0.0688 35561TIP3 H263258 2.663 8.470 3.597 -0.8912 -0.9223 2.4351 35562TIP3 OH263259 10.621 9.289 12.218 0.6776 -0.4144 -0.5527 35562TIP3 H163260 10.715 9.277 12.234 0.6121 -0.7539 -0.4141 35562TIP3 H263261 10.582 9.204 12.237 0.1707 0.0600 0.6748 35563TIP3 OH263262 3.579 0.221 3.837 -0.0429 -0.0794 -0.3976 35563TIP3 H163263 3.573 0.316 3.836 -0.8305 -0.1016 0.6874 35563TIP3 H263264 3.661 0.202 3.883 -0.9187 0.0655 1.2519 35564TIP3 OH263265 6.146 6.472 10.886 0.1736 0.3190 0.7499 35564TIP3 H163266 6.230 6.426 10.887 0.2794 0.5186 0.9784 35564TIP3 H263267 6.081 6.403 10.900 0.1559 -0.1265 -1.1631 35565TIP3 OH263268 9.041 10.305 4.599 -0.3181 -0.5306 -0.2054 35565TIP3 H163269 9.092 10.384 4.617 0.9892 -0.9258 -1.8694 35565TIP3 H263270 9.072 10.241 4.662 -0.8633 0.0466 0.6747 35566TIP3 OH263271 6.063 9.303 8.326 0.4434 -0.9343 0.1128 35566TIP3 H163272 6.064 9.373 8.261 1.1044 -0.6694 0.4059 35566TIP3 H263273 6.126 9.331 8.392 0.2563 -1.5155 0.5391 35567TIP3 OH263274 11.048 3.421 4.505 -0.0869 0.2807 -0.3303 35567TIP3 H163275 10.973 3.421 4.445 -0.3769 -1.0588 -0.0043 35567TIP3 H263276 11.030 3.349 4.565 0.7255 0.9267 0.7157 35568TIP3 OH263277 9.002 9.189 3.952 -0.3480 -0.1612 -0.5818 35568TIP3 H163278 9.082 9.177 4.003 1.4426 2.2795 -2.5896 35568TIP3 H263279 8.972 9.100 3.934 0.8810 -1.1263 1.6611 35569TIP3 OH263280 0.242 8.850 13.209 -0.3650 -0.3863 -0.1907 35569TIP3 H163281 0.270 8.848 13.300 1.4029 1.1167 -0.6429 35569TIP3 H263282 0.203 8.937 13.198 -1.6605 -0.9880 -0.6064 35570TIP3 OH263283 9.444 11.176 0.177 -0.2124 -0.5005 0.6929 35570TIP3 H163284 9.408 11.088 0.166 -0.1392 -0.4999 0.4492 35570TIP3 H263285 9.396 11.230 0.114 1.0675 -0.7371 -0.5232 35571TIP3 OH263286 9.367 5.765 13.190 -0.0373 -0.0762 0.5084 35571TIP3 H163287 9.451 5.752 13.146 0.8689 -0.1242 2.1795 35571TIP3 H263288 9.358 5.860 13.199 -0.5098 -0.0383 -0.2827 35572TIP3 OH263289 8.545 7.249 2.450 0.4771 -0.2209 0.1886 35572TIP3 H163290 8.588 7.274 2.532 -0.9315 1.1793 0.5521 35572TIP3 H263291 8.555 7.326 2.394 0.1391 -0.6232 -0.4307 35573TIP3 OH263292 4.208 7.133 2.742 -0.3054 0.2088 -0.6167 35573TIP3 H163293 4.158 7.132 2.661 0.0517 0.0866 -0.8402 35573TIP3 H263294 4.166 7.066 2.797 -0.2275 -0.0753 -0.9006 35574TIP3 OH263295 9.553 11.418 3.675 -0.6217 -0.0281 -0.2616 35574TIP3 H163296 9.546 11.416 3.580 -0.0605 0.0822 -0.3074 35574TIP3 H263297 9.598 11.500 3.695 0.5115 -0.6966 0.0086 35575TIP3 OH263298 11.082 1.252 10.941 -0.2861 0.0595 -0.3001 35575TIP3 H163299 11.155 1.215 10.991 -2.7375 0.8828 4.4644 35575TIP3 H263300 11.108 1.342 10.923 0.8951 -0.4329 -1.2244 35576TIP3 OH263301 6.188 7.403 0.348 -0.0230 -0.0287 -0.0848 35576TIP3 H163302 6.116 7.415 0.410 0.7176 -0.2794 0.8404 35576TIP3 H263303 6.203 7.309 0.347 1.3209 0.1377 0.9528 35577TIP3 OH263304 8.738 9.711 0.625 -0.3896 -0.4839 0.4482 35577TIP3 H163305 8.817 9.742 0.670 0.9348 -1.8510 -0.8129 35577TIP3 H263306 8.693 9.658 0.691 0.5572 -0.9364 0.7585 35578TIP3 OH263307 1.178 7.569 3.188 -0.1012 0.5269 -0.5860 35578TIP3 H163308 1.194 7.485 3.231 -1.0767 0.4257 -0.3968 35578TIP3 H263309 1.086 7.565 3.160 -0.7545 2.2603 1.0857 35579TIP3 OH263310 3.634 5.045 3.482 0.6697 -0.2570 0.3357 35579TIP3 H163311 3.651 5.048 3.388 2.4301 1.8734 0.6484 35579TIP3 H263312 3.712 5.004 3.519 -0.2938 -1.6863 0.8686 35580TIP3 OH263313 6.896 3.556 0.293 -0.2652 0.6907 -0.1555 35580TIP3 H163314 6.902 3.623 0.361 1.2810 -0.0941 0.5334 35580TIP3 H263315 6.930 3.476 0.335 0.5618 0.1447 -1.7888 35581TIP3 OH263316 10.383 7.079 3.388 -0.1129 -0.4883 -0.5121 35581TIP3 H163317 10.381 7.167 3.351 -0.0190 0.0261 0.6801 35581TIP3 H263318 10.475 7.051 3.379 -0.1507 -0.4844 -0.9212 35582TIP3 OH263319 8.446 2.458 12.209 0.2395 0.1823 -0.0913 35582TIP3 H163320 8.523 2.516 12.219 0.2669 0.2668 -0.7147 35582TIP3 H263321 8.446 2.435 12.116 -0.8674 0.7084 -0.2340 35583TIP3 OH263322 6.089 9.297 2.109 -0.2101 -0.5767 0.2137 35583TIP3 H163323 6.171 9.311 2.157 -1.1150 0.1156 1.6495 35583TIP3 H263324 6.093 9.358 2.035 1.8096 -2.6165 -1.4919 35584TIP3 OH263325 11.566 11.296 3.855 -0.1657 -0.2000 0.3817 35584TIP3 H163326 11.510 11.356 3.805 -0.5299 0.7192 1.8471 35584TIP3 H263327 11.654 11.310 3.820 -0.2134 1.3486 0.8263 35585TIP3 OH263328 8.320 7.092 0.805 -1.1811 0.1926 -0.0333 35585TIP3 H163329 8.358 7.058 0.724 0.0881 -1.1456 1.0570 35585TIP3 H263330 8.337 7.023 0.870 -0.6527 1.9268 1.7640 35586TIP3 OH263331 4.197 8.064 12.257 0.6223 0.1352 0.0284 35586TIP3 H163332 4.159 7.981 12.228 1.7242 -0.2097 -0.4554 35586TIP3 H263333 4.224 8.048 12.347 -1.1286 0.6468 0.6771 35587TIP3 OH263334 7.291 3.072 5.088 0.4835 0.7890 -0.5021 35587TIP3 H163335 7.344 2.997 5.115 -1.2078 -0.7620 -1.2649 35587TIP3 H263336 7.354 3.137 5.059 2.0177 -0.3050 0.2612 35588TIP3 OH263337 6.029 8.707 4.686 0.0131 -0.0583 0.2763 35588TIP3 H163338 5.979 8.782 4.719 -0.7530 -0.5890 0.3506 35588TIP3 H263339 5.973 8.631 4.704 0.8076 -0.6597 0.2729 35589TIP3 OH263340 8.024 9.900 2.932 -0.0028 0.0176 -0.2637 35589TIP3 H163341 7.966 9.976 2.925 -0.4795 -0.3925 -0.7597 35589TIP3 H263342 7.973 9.827 2.898 0.6521 -0.4292 -0.3042 35590TIP3 OH263343 7.672 1.554 0.415 0.3072 -0.2381 0.1258 35590TIP3 H163344 7.662 1.625 0.352 1.0783 1.0180 1.3593 35590TIP3 H263345 7.766 1.554 0.436 0.3562 -1.7753 -0.0061 35591TIP3 OH263346 10.114 0.889 9.297 -0.3931 -0.5320 -0.6329 35591TIP3 H163347 10.123 0.909 9.203 -2.1474 0.2000 -0.6916 35591TIP3 H263348 10.167 0.811 9.310 -0.3584 -0.8335 -2.3126 35592TIP3 OH263349 8.996 3.866 3.437 0.0311 0.0342 -0.7232 35592TIP3 H163350 8.920 3.876 3.495 -0.8033 1.0038 -1.9448 35592TIP3 H263351 8.960 3.865 3.349 1.2604 -1.6229 -1.2681 35593TIP3 OH263352 7.784 10.624 0.041 0.2829 -0.3656 -0.0533 35593TIP3 H163353 7.721 10.693 0.023 -0.2770 -0.9489 -0.3482 35593TIP3 H263354 7.756 10.587 0.125 -0.9273 -1.8928 -1.0914 35594TIP3 OH263355 0.550 7.219 0.908 -0.0257 0.1564 0.0396 35594TIP3 H163356 0.459 7.187 0.902 0.0249 0.0208 -0.0065 35594TIP3 H263357 0.598 7.146 0.946 0.2655 -0.1531 -0.9040 35595TIP3 OH263358 2.899 7.125 3.118 0.4163 -0.2079 0.1009 35595TIP3 H163359 2.884 7.183 3.193 1.9952 0.7864 -0.3074 35595TIP3 H263360 2.821 7.135 3.064 -1.1240 -1.5434 1.9275 35596TIP3 OH263361 0.997 11.013 10.748 0.3063 -0.1229 -0.1220 35596TIP3 H163362 1.081 11.028 10.703 0.5841 -1.6554 -0.1556 35596TIP3 H263363 0.944 10.966 10.684 -0.1195 -0.2822 0.3491 35597TIP3 OH263364 6.038 1.980 1.788 -0.1470 0.0178 0.2693 35597TIP3 H163365 6.107 2.038 1.820 0.5939 -1.9264 2.4727 35597TIP3 H263366 6.077 1.937 1.711 1.7330 -1.9417 2.1514 35598TIP3 OH263367 6.938 5.110 1.953 -0.0889 0.2476 0.4129 35598TIP3 H163368 7.015 5.167 1.951 1.2493 -1.4753 0.4031 35598TIP3 H263369 6.943 5.061 1.871 -1.4359 0.3452 0.2372 35599TIP3 OH263370 8.895 2.007 2.012 -0.1988 -0.2167 0.5140 35599TIP3 H163371 8.908 1.979 1.921 1.3924 1.6988 0.0873 35599TIP3 H263372 8.812 1.967 2.038 0.4809 -2.7978 -0.9524 35600TIP3 OH263373 10.988 11.392 12.081 -0.2324 0.4235 0.3648 35600TIP3 H163374 11.030 11.336 12.146 2.0916 0.1993 -1.2200 35600TIP3 H263375 11.028 11.478 12.095 2.4402 -0.1945 -2.3686 35601TIP3 OH263376 6.022 1.800 5.159 0.3330 -0.0403 0.5193 35601TIP3 H163377 6.070 1.784 5.077 0.3686 1.2239 0.2706 35601TIP3 H263378 6.029 1.894 5.172 -0.5037 -0.1025 1.4791 35602TIP3 OH263379 9.384 2.218 4.414 0.3768 -0.5114 -0.2285 35602TIP3 H163380 9.437 2.292 4.443 0.5532 -1.3169 1.6379 35602TIP3 H263381 9.294 2.244 4.433 0.3499 -0.3795 -0.5283 35603TIP3 OH263382 7.688 6.180 13.302 -0.0505 -0.3843 -0.3765 35603TIP3 H163383 7.761 6.150 13.248 0.2447 0.9964 -0.7882 35603TIP3 H263384 7.621 6.207 13.238 0.4091 1.5219 -0.0913 35604TIP3 OH263385 3.519 1.374 3.710 -0.0019 0.4232 0.0486 35604TIP3 H163386 3.593 1.318 3.683 0.7602 1.8015 -0.8131 35604TIP3 H263387 3.538 1.396 3.801 -0.5634 -1.0718 0.5631 35605TIP3 OH263388 2.578 9.425 1.827 0.5072 0.0824 0.4487 35605TIP3 H163389 2.529 9.502 1.798 -1.6484 -1.3316 0.0633 35605TIP3 H263390 2.658 9.427 1.776 1.0740 2.6527 1.2857 35606TIP3 OH263391 10.304 10.089 0.802 0.3351 0.2155 -0.0054 35606TIP3 H163392 10.246 10.159 0.833 -0.2320 -1.1720 2.3773 35606TIP3 H263393 10.377 10.089 0.864 0.6680 -0.8241 -0.3673 35607TIP3 OH263394 0.055 1.991 4.004 -0.1115 -0.4641 0.5372 35607TIP3 H163395 0.126 1.940 3.967 -2.0902 -1.9890 -1.4441 35607TIP3 H263396 -0.001 2.012 3.930 -1.5260 1.0120 1.9419 35608TIP3 OH263397 0.476 4.915 12.845 -0.0257 0.1122 0.0336 35608TIP3 H163398 0.447 4.922 12.753 -1.3516 -1.0102 0.3247 35608TIP3 H263399 0.531 4.992 12.859 -0.7534 0.9271 -1.3637 35609TIP3 OH263400 10.028 7.993 10.381 0.2299 -0.1459 -0.1115 35609TIP3 H163401 9.972 7.937 10.434 -0.2623 -0.3091 -0.7833 35609TIP3 H263402 10.101 7.937 10.356 -1.3801 -1.3148 -2.7121 35610TIP3 OH263403 3.989 1.717 4.196 0.4774 0.2065 0.2490 35610TIP3 H163404 3.971 1.677 4.110 -1.0200 1.0003 0.1450 35610TIP3 H263405 3.907 1.762 4.218 1.6857 2.1930 0.9010 35611TIP3 OH263406 7.379 6.571 10.065 0.3596 0.4890 -0.4725 35611TIP3 H163407 7.426 6.641 10.019 0.3701 0.5007 -0.4446 35611TIP3 H263408 7.323 6.618 10.127 0.6741 0.4598 -0.1640 35612TIP3 OH263409 0.388 6.683 0.116 -0.5586 -0.2794 0.0424 35612TIP3 H163410 0.428 6.751 0.061 -0.4601 -0.9855 -0.7742 35612TIP3 H263411 0.301 6.718 0.137 -0.2234 0.4363 0.2728 35613TIP3 OH263412 7.419 5.876 4.885 -0.0444 -0.2757 0.6234 35613TIP3 H163413 7.412 5.920 4.969 -0.3213 1.5885 -0.3412 35613TIP3 H263414 7.484 5.926 4.836 -0.5159 -0.7962 -0.5888 35614TIP3 OH263415 0.909 6.361 4.140 -0.4779 -0.9992 0.2188 35614TIP3 H163416 0.875 6.275 4.117 -0.2444 -0.8665 -0.6289 35614TIP3 H263417 0.865 6.383 4.223 -0.4406 -1.9838 0.5119 35615TIP3 OH263418 9.893 2.287 5.367 -0.2621 -0.7763 0.5480 35615TIP3 H163419 9.912 2.369 5.412 -0.4174 -0.6579 0.3978 35615TIP3 H263420 9.864 2.314 5.280 0.3879 -1.0135 0.2500 35616TIP3 OH263421 7.839 4.152 3.595 -0.1738 -0.0721 0.0548 35616TIP3 H163422 7.786 4.220 3.553 0.5585 0.5106 0.0312 35616TIP3 H263423 7.780 4.079 3.609 -1.4611 1.1921 1.6693 35617TIP3 OH263424 2.467 1.426 3.617 0.2037 0.0597 0.0469 35617TIP3 H163425 2.528 1.433 3.690 0.4210 -1.3539 0.0258 35617TIP3 H263426 2.485 1.503 3.563 3.4006 -1.2656 -1.0203 35618TIP3 OH263427 10.868 10.549 3.122 0.7137 -0.2059 -0.2018 35618TIP3 H163428 10.817 10.501 3.057 -1.2877 0.6015 0.7170 35618TIP3 H263429 10.840 10.514 3.207 0.5660 1.2675 0.3981 35619TIP3 OH263430 10.220 9.914 11.317 0.2400 0.3963 0.4691 35619TIP3 H163431 10.251 9.840 11.265 0.9962 -0.1096 1.5890 35619TIP3 H263432 10.283 9.984 11.301 -0.2764 0.6880 -0.3163 35620TIP3 OH263433 3.003 2.005 3.531 0.9307 0.0764 -0.2115 35620TIP3 H163434 2.968 1.958 3.607 -0.2268 1.3510 0.0992 35620TIP3 H263435 3.097 2.012 3.548 0.7712 -0.1442 0.8316 35621TIP3 OH263436 1.681 7.563 3.306 0.3776 0.0239 -0.0530 35621TIP3 H163437 1.655 7.588 3.217 0.8780 -2.1706 -0.9055 35621TIP3 H263438 1.613 7.599 3.362 0.1800 1.6719 -1.2847 35622TIP3 OH263439 5.842 6.584 3.150 0.3580 -0.4366 -0.2211 35622TIP3 H163440 5.898 6.507 3.140 -0.7174 -1.4249 1.0054 35622TIP3 H263441 5.898 6.649 3.193 0.4183 -1.6016 1.5195 35623TIP3 OH263442 0.703 10.099 11.842 0.1968 -0.2105 0.4067 35623TIP3 H163443 0.661 10.140 11.917 1.9526 0.6135 1.0037 35623TIP3 H263444 0.631 10.079 11.782 -1.0624 0.7260 1.5406 35624TIP3 OH263445 2.727 1.631 2.856 -0.1994 -0.4299 -0.3005 35624TIP3 H163446 2.677 1.575 2.914 0.2397 -2.2752 -1.6080 35624TIP3 H263447 2.788 1.572 2.811 2.4393 1.5285 0.4133 35625TIP3 OH263448 7.839 7.911 11.758 -0.5387 0.9085 0.0897 35625TIP3 H163449 7.820 7.938 11.668 0.6075 1.2628 -0.0651 35625TIP3 H263450 7.849 7.993 11.806 -0.5618 0.7213 0.4192 35626TIP3 OH263451 10.518 10.241 11.114 0.0240 0.1339 0.1453 35626TIP3 H163452 10.497 10.260 11.205 -1.0895 -0.5119 0.0455 35626TIP3 H263453 10.497 10.149 11.103 -2.5626 0.8076 -1.4312 35627TIP3 OH263454 0.976 6.017 5.028 0.4437 -0.1426 0.4215 35627TIP3 H163455 1.064 6.046 5.055 0.8635 -1.1613 0.1954 35627TIP3 H263456 0.982 5.922 5.025 -0.9420 -0.2868 1.2823 35628TIP3 OH263457 6.577 7.813 0.714 -0.0239 0.3810 0.2921 35628TIP3 H163458 6.572 7.908 0.707 3.2375 0.5514 -1.8025 35628TIP3 H263459 6.573 7.795 0.808 -0.1258 2.5935 0.7628 35629TIP3 OH263460 2.013 0.702 10.683 0.4129 0.4142 -0.2252 35629TIP3 H163461 1.934 0.751 10.661 0.2702 -1.0290 -3.5967 35629TIP3 H263462 2.085 0.763 10.663 0.2079 0.9792 0.7158 35630TIP3 OH263463 11.551 3.057 3.997 -0.0605 0.2589 -0.2436 35630TIP3 H163464 11.461 3.085 3.983 0.4673 1.6364 -1.1421 35630TIP3 H263465 11.589 3.126 4.053 0.3277 -0.5217 0.4765 35631TIP3 OH263466 3.647 11.032 1.958 0.0521 0.1954 -0.0923 35631TIP3 H163467 3.671 10.951 1.914 0.4579 -0.3016 1.0164 35631TIP3 H263468 3.722 11.090 1.946 0.0777 0.1346 -0.2213 35632TIP3 OH263469 0.247 4.674 4.190 -0.7058 -0.3301 -0.1349 35632TIP3 H163470 0.191 4.642 4.261 -0.9905 1.4317 0.4791 35632TIP3 H263471 0.330 4.629 4.203 -1.1256 -0.9409 0.5726 35633TIP3 OH263472 3.139 6.687 3.377 -0.3861 -0.2013 -0.0374 35633TIP3 H163473 3.047 6.710 3.368 -0.5861 -0.9867 -0.1038 35633TIP3 H263474 3.185 6.744 3.315 -0.9860 -0.7968 -1.0530 35634TIP3 OH263475 1.699 10.911 5.642 -0.4153 -0.6001 -0.1591 35634TIP3 H163476 1.658 10.995 5.620 0.3882 -0.8365 -3.0312 35634TIP3 H263477 1.792 10.932 5.652 -0.6902 -0.5729 3.1685 35635TIP3 OH263478 1.185 10.539 9.570 0.1449 -0.3144 0.2104 35635TIP3 H163479 1.237 10.512 9.495 0.2048 -0.2051 0.2122 35635TIP3 H263480 1.247 10.583 9.628 -0.3528 1.9856 -0.8728 35636TIP3 OH263481 3.681 8.092 12.177 0.0665 0.3471 0.3093 35636TIP3 H163482 3.752 8.141 12.135 -0.7093 -1.0758 -3.0539 35636TIP3 H263483 3.625 8.159 12.215 0.7961 1.8311 -1.1027 35637TIP3 OH263484 3.136 7.402 2.088 0.7962 -0.2598 -0.2785 35637TIP3 H163485 3.106 7.481 2.134 0.9903 0.4301 -1.3129 35637TIP3 H263486 3.086 7.331 2.128 -1.8101 0.7605 -1.5205 35638TIP3 OH263487 0.210 9.535 1.606 0.2274 -0.3859 1.4156 35638TIP3 H163488 0.180 9.450 1.639 -2.1388 0.3107 1.2511 35638TIP3 H263489 0.202 9.529 1.511 1.2386 -0.3699 1.3202 35639TIP3 OH263490 8.116 8.511 2.302 -0.5170 -0.3610 -0.2598 35639TIP3 H163491 8.071 8.506 2.218 2.1859 1.6338 -2.0213 35639TIP3 H263492 8.144 8.422 2.320 -0.6572 -0.7413 -1.7818 35640TIP3 OH263493 3.778 7.840 1.172 -0.4670 -0.1395 0.5522 35640TIP3 H163494 3.864 7.808 1.199 0.8971 1.4305 -1.5595 35640TIP3 H263495 3.785 7.935 1.177 -2.2971 0.0112 0.8535 35641TIP3 OH263496 7.670 10.918 9.096 0.4066 0.2906 0.2476 35641TIP3 H163497 7.607 10.964 9.040 -0.6911 3.3444 3.5689 35641TIP3 H263498 7.744 10.978 9.102 2.3254 -1.8060 -0.9890 35642TIP3 OH263499 10.534 2.216 0.433 -0.4119 -0.5420 -0.0406 35642TIP3 H163500 10.584 2.140 0.404 1.1239 0.2910 0.3013 35642TIP3 H263501 10.466 2.227 0.366 -0.2676 -1.8118 -0.4322 35643TIP3 OH263502 10.942 7.807 2.928 0.4018 -0.2057 0.1531 35643TIP3 H163503 10.853 7.780 2.950 0.5753 -1.6801 -0.7820 35643TIP3 H263504 10.997 7.772 2.999 0.5611 -1.9444 -0.7850 35644TIP3 OH263505 0.365 4.183 3.386 -0.5071 0.0911 0.3094 35644TIP3 H163506 0.460 4.172 3.391 -0.6133 -0.7789 0.5017 35644TIP3 H263507 0.351 4.239 3.310 0.1745 0.4443 0.4406 35645TIP3 OH263508 0.824 6.677 3.787 0.3401 -0.0973 0.1203 35645TIP3 H163509 0.774 6.751 3.822 -0.1378 0.6197 -1.9632 35645TIP3 H263510 0.854 6.706 3.702 0.2873 -2.2445 -0.6901 35646TIP3 OH263511 5.333 8.397 12.601 0.0104 0.2645 -0.5309 35646TIP3 H163512 5.350 8.305 12.621 0.3464 0.2407 -0.9092 35646TIP3 H263513 5.399 8.445 12.651 0.2452 0.2597 -0.8323 35647TIP3 OH263514 0.501 6.463 12.813 -0.0221 0.2488 -0.0254 35647TIP3 H163515 0.500 6.559 12.818 -1.5635 0.4112 -2.0466 35647TIP3 H263516 0.566 6.436 12.878 -0.7459 2.5527 1.8004 35648TIP3 OH263517 10.311 10.334 4.944 0.0220 -0.0654 0.3565 35648TIP3 H163518 10.370 10.408 4.957 -0.3892 -0.0556 2.5375 35648TIP3 H263519 10.369 10.259 4.930 0.5842 0.0047 2.0909 35649TIP3 OH263520 7.878 5.741 1.691 0.1447 -0.3278 0.2420 35649TIP3 H163521 7.916 5.680 1.628 1.8992 1.2924 -0.3328 35649TIP3 H263522 7.953 5.786 1.729 -1.0362 0.5174 1.6728 35650TIP3 OH263523 8.348 11.169 2.837 0.6539 -0.2163 0.2722 35650TIP3 H163524 8.416 11.214 2.787 0.1983 -1.6898 -1.7511 35650TIP3 H263525 8.318 11.099 2.780 -2.0983 -0.0491 1.3825 35651TIP3 OH263526 10.625 0.364 10.812 0.9611 0.3289 -0.3664 35651TIP3 H163527 10.638 0.364 10.907 0.8934 0.2248 -0.3569 35651TIP3 H263528 10.577 0.445 10.795 -0.4013 -0.4034 -0.1248 35652TIP3 OH263529 6.279 4.008 4.419 0.0490 -0.7980 -0.2906 35652TIP3 H163530 6.268 3.982 4.511 1.2593 -0.1634 0.0528 35652TIP3 H263531 6.271 4.104 4.420 -2.9177 -0.9347 -1.3220 35653TIP3 OH263532 5.425 1.711 2.737 0.3157 0.3846 -0.7003 35653TIP3 H163533 5.462 1.758 2.812 0.7924 -0.4600 -0.3937 35653TIP3 H263534 5.486 1.639 2.722 -1.6268 -1.6021 0.3599 35654TIP3 OH263535 7.390 9.011 2.400 -0.4195 -0.1748 -0.8154 35654TIP3 H163536 7.375 8.984 2.491 -2.0484 0.8140 -0.7608 35654TIP3 H263537 7.454 8.948 2.367 -0.7720 -1.3421 0.6254 35655TIP3 OH263538 4.751 6.389 13.624 -0.2475 -0.0984 0.2729 35655TIP3 H163539 4.759 6.483 13.606 -0.2223 -0.0794 0.3849 35655TIP3 H263540 4.840 6.355 13.613 -0.5243 -0.4047 -1.4378 35656TIP3 OH263541 3.366 7.118 0.314 0.1219 0.4329 -0.1729 35656TIP3 H163542 3.406 7.031 0.308 1.4347 1.0667 -0.8476 35656TIP3 H263543 3.439 7.178 0.323 -0.7913 1.4617 0.6742 35657TIP3 OH263544 7.247 9.832 11.835 -0.5563 -0.4076 0.1196 35657TIP3 H163545 7.163 9.816 11.878 -0.0990 0.0642 1.2312 35657TIP3 H263546 7.249 9.769 11.763 -0.9771 -1.8637 1.3110 35658TIP3 OH263547 6.071 7.546 9.727 0.4667 0.8042 -0.5766 35658TIP3 H163548 6.033 7.502 9.804 0.6927 0.3755 -0.7089 35658TIP3 H263549 6.001 7.605 9.697 0.4833 1.1973 0.1340 35659TIP3 OH263550 2.338 8.858 13.345 -0.1833 -0.3384 0.1125 35659TIP3 H163551 2.378 8.916 13.280 -1.1075 0.4907 0.2650 35659TIP3 H263552 2.250 8.841 13.312 -0.1729 -1.0901 0.4364 35660TIP3 OH263553 8.876 9.155 9.845 -0.0801 0.0906 0.0871 35660TIP3 H163554 8.890 9.081 9.786 1.2779 0.4837 -0.1087 35660TIP3 H263555 8.923 9.132 9.925 0.9102 0.9877 -0.2039 35661TIP3 OH263556 10.827 10.957 1.266 -0.1299 -0.5555 0.1150 35661TIP3 H163557 10.917 10.929 1.250 0.0981 -0.1855 0.7227 35661TIP3 H263558 10.822 10.968 1.361 -0.4103 0.7992 -0.0416 35662TIP3 OH263559 3.276 7.103 2.442 0.5819 -0.5041 -0.0703 35662TIP3 H163560 3.344 7.119 2.507 -0.3647 0.6366 0.7048 35662TIP3 H263561 3.247 7.191 2.416 -3.0778 -0.7632 2.3876 35663TIP3 OH263562 9.251 3.963 3.512 0.0044 0.7597 -0.1342 35663TIP3 H163563 9.167 3.920 3.494 -0.0010 1.5512 -2.2386 35663TIP3 H263564 9.239 4.002 3.598 -2.6588 2.7348 -1.2527 35664TIP3 OH263565 4.892 9.192 13.244 0.1842 -0.5793 -0.3604 35664TIP3 H163566 4.875 9.109 13.289 1.2012 -0.4400 0.3211 35664TIP3 H263567 4.969 9.173 13.189 0.6390 -0.0037 0.0666 35665TIP3 OH263568 4.327 9.738 2.959 0.6869 0.5375 -0.3852 35665TIP3 H163569 4.370 9.786 3.030 -0.4384 0.6200 0.2771 35665TIP3 H263570 4.259 9.687 3.003 -2.1793 2.9693 -1.6217 35666TIP3 OH263571 6.895 11.597 4.855 0.3427 0.1431 -0.4519 35666TIP3 H163572 6.819 11.572 4.803 0.4474 -0.2294 -0.4254 35666TIP3 H263573 6.971 11.569 4.804 0.4698 0.5652 -0.5069 35667TIP3 OH263574 5.777 4.198 1.620 0.1243 0.6389 -0.4722 35667TIP3 H163575 5.790 4.289 1.645 1.6212 0.6236 -1.0898 35667TIP3 H263576 5.778 4.150 1.704 1.4057 0.9829 -0.2652 35668TIP3 OH263577 9.042 8.580 2.859 -0.1452 -0.1214 0.2299 35668TIP3 H163578 9.032 8.625 2.775 -0.6360 0.4020 0.5614 35668TIP3 H263579 8.979 8.623 2.917 0.2450 -0.4216 0.8887 35669TIP3 OH263580 9.673 11.533 4.707 -0.2530 -0.1157 0.2722 35669TIP3 H163581 9.737 11.478 4.661 -0.7698 -0.1107 -0.4671 35669TIP3 H263582 9.588 11.498 4.682 -0.6650 1.8425 -1.3309 35670TIP3 OH263583 10.241 8.745 3.177 0.1080 -0.4192 -0.4625 35670TIP3 H163584 10.285 8.737 3.092 -0.6653 -0.1132 -0.9013 35670TIP3 H263585 10.214 8.837 3.182 0.3737 -0.3729 0.2350 35671TIP3 OH263586 3.452 0.780 2.389 -0.9106 0.1235 0.5487 35671TIP3 H163587 3.494 0.709 2.437 -1.1811 0.0618 0.6959 35671TIP3 H263588 3.461 0.857 2.445 -0.7624 0.1689 0.4628 35672TIP3 OH263589 4.893 7.697 1.491 0.2930 -0.5647 0.0062 35672TIP3 H163590 4.812 7.659 1.457 0.7884 -2.3499 0.7022 35672TIP3 H263591 4.914 7.768 1.430 -1.4406 -0.4928 -0.5408 35673TIP3 OH263592 3.069 11.224 2.220 -0.2594 -0.6490 0.3546 35673TIP3 H163593 2.987 11.177 2.204 -1.0559 0.3721 1.1929 35673TIP3 H263594 3.136 11.156 2.221 -1.1508 -1.5672 0.0183 35674TIP3 OH263595 1.026 6.432 11.590 0.0625 0.3828 -0.2002 35674TIP3 H163596 1.099 6.487 11.561 0.8295 -0.0237 0.8999 35674TIP3 H263597 0.993 6.474 11.669 -1.1940 0.7954 -0.9224 35675TIP3 OH263598 4.968 10.883 4.527 -0.0960 0.2947 -0.0469 35675TIP3 H163599 4.950 10.953 4.590 1.2656 1.2736 -0.6841 35675TIP3 H263600 4.921 10.910 4.448 1.9529 1.5566 -0.9125 35676TIP3 OH263601 3.590 10.173 11.768 -0.0003 -0.2648 -0.1126 35676TIP3 H163602 3.546 10.249 11.732 1.3559 0.5325 -0.1627 35676TIP3 H263603 3.670 10.164 11.716 0.0539 -1.4847 0.1445 35677TIP3 OH263604 4.830 4.100 2.325 0.1121 -0.4406 0.4173 35677TIP3 H163605 4.832 4.005 2.327 2.1101 -0.4323 1.7153 35677TIP3 H263606 4.907 4.127 2.374 -0.4098 1.8637 0.1100 35678TIP3 OH263607 3.832 9.427 2.202 0.1919 -0.1706 0.3476 35678TIP3 H163608 3.915 9.388 2.226 1.0997 0.6182 -1.3036 35678TIP3 H263609 3.853 9.518 2.180 -1.1525 0.1360 0.1834 35679TIP3 OH263610 2.744 0.460 12.937 0.1485 -0.3740 -1.0100 35679TIP3 H163611 2.722 0.537 12.990 0.0727 0.7775 -2.6245 35679TIP3 H263612 2.698 0.388 12.980 0.7723 0.3336 0.9394 35680TIP3 OH263613 5.859 2.253 1.873 0.2142 -0.0417 -0.0186 35680TIP3 H163614 5.779 2.290 1.835 -1.0334 -1.6171 0.9647 35680TIP3 H263615 5.920 2.248 1.799 -1.4855 -1.2284 -1.4043 35681TIP3 OH263616 10.922 9.389 13.499 0.4317 0.4554 0.0131 35681TIP3 H163617 10.975 9.341 13.563 2.3392 3.1803 0.6711 35681TIP3 H263618 10.930 9.481 13.526 -0.0323 1.5687 -3.2157 35682TIP3 OH263619 4.642 6.951 1.413 -0.0924 0.1414 -0.0389 35682TIP3 H163620 4.711 6.948 1.347 -0.1850 0.1250 -0.1367 35682TIP3 H263621 4.606 7.040 1.406 1.8941 1.2430 2.0663 35683TIP3 OH263622 4.207 0.375 13.183 -0.6146 -0.0868 -0.1732 35683TIP3 H163623 4.230 0.441 13.118 1.5106 -1.4060 -0.8427 35683TIP3 H263624 4.277 0.310 13.178 -1.6735 -1.4841 1.7336 35684TIP3 OH263625 2.793 8.052 11.296 -0.0880 0.0595 -0.3768 35684TIP3 H163626 2.825 8.115 11.231 -1.3653 1.9779 0.7458 35684TIP3 H263627 2.865 8.042 11.358 0.1793 0.2911 -0.6485 35685TIP3 OH263628 7.462 7.675 4.196 -0.1300 0.4610 -0.1241 35685TIP3 H163629 7.369 7.686 4.180 -0.2601 1.4821 1.2032 35685TIP3 H263630 7.494 7.762 4.220 1.8553 0.8854 -3.5873 35686TIP3 OH263631 4.098 7.438 2.182 -0.3329 0.4525 0.0755 35686TIP3 H163632 4.057 7.352 2.173 -0.3740 0.4787 0.0130 35686TIP3 H263633 4.190 7.419 2.201 0.1520 0.3831 -2.0836 35687TIP3 OH263634 4.805 0.549 4.176 -0.2735 -0.2549 0.2837 35687TIP3 H163635 4.851 0.466 4.169 0.0319 -0.0740 0.0886 35687TIP3 H263636 4.819 0.591 4.091 -1.1179 -0.3586 0.0860 35688TIP3 OH263637 8.255 1.658 0.039 -0.3148 -0.2796 -0.3109 35688TIP3 H163638 8.195 1.681 -0.032 0.2773 -0.4843 -0.8783 35688TIP3 H263639 8.312 1.591 0.002 -0.0223 -0.4098 0.3668 35689TIP3 OH263640 2.688 2.225 4.416 -0.0519 -0.1338 0.3646 35689TIP3 H163641 2.680 2.140 4.372 -0.2117 0.4029 -0.6742 35689TIP3 H263642 2.638 2.215 4.497 -1.3544 -0.5633 -0.4588 35690TIP3 OH263643 2.134 7.853 11.004 0.6530 -0.2144 0.6952 35690TIP3 H163644 2.080 7.826 11.078 -0.1105 2.3728 1.1731 35690TIP3 H263645 2.210 7.896 11.044 1.5366 -1.0437 -0.0328 35691TIP3 OH263646 7.143 6.704 1.235 0.3543 0.0358 0.2617 35691TIP3 H163647 7.197 6.641 1.284 -0.1324 0.7534 1.7811 35691TIP3 H263648 7.059 6.659 1.222 0.8758 -0.6227 -1.0509 35692TIP3 OH263649 11.531 8.027 13.240 0.0330 -0.5975 -0.9336 35692TIP3 H163650 11.488 7.976 13.308 0.5287 -0.0879 -0.2186 35692TIP3 H263651 11.460 8.071 13.194 -0.2395 3.2846 2.6242 35693TIP3 OH263652 9.221 1.195 1.794 -0.5113 0.2495 -0.6613 35693TIP3 H163653 9.200 1.286 1.816 -0.0410 0.2827 -0.3231 35693TIP3 H263654 9.190 1.145 1.869 -0.6676 0.1437 -0.7970 35694TIP3 OH263655 0.803 2.243 3.444 -0.0615 -0.0484 0.1228 35694TIP3 H163656 0.860 2.224 3.369 0.3753 -0.6286 0.5904 35694TIP3 H263657 0.846 2.200 3.518 -1.5987 -1.3104 0.3248 35695TIP3 OH263658 2.589 5.255 2.611 -0.4514 0.0770 0.2390 35695TIP3 H163659 2.523 5.189 2.632 -1.2435 0.8678 0.2738 35695TIP3 H263660 2.642 5.214 2.542 -1.0714 -0.5027 0.0937 35696TIP3 OH263661 7.306 9.666 3.783 -0.1554 -0.3634 0.2195 35696TIP3 H163662 7.359 9.741 3.756 -1.8371 0.6280 -0.4947 35696TIP3 H263663 7.217 9.701 3.790 -0.9722 -2.2579 -0.0212 35697TIP3 OH263664 11.612 1.771 1.900 0.0772 0.1084 -0.2185 35697TIP3 H163665 11.633 1.780 1.807 1.6661 -1.4086 -0.0624 35697TIP3 H263666 11.530 1.723 1.901 -0.0461 0.2887 -0.8460 35698TIP3 OH263667 11.147 11.392 1.906 -0.3616 -0.2181 -0.2401 35698TIP3 H163668 11.148 11.302 1.874 -2.3639 -0.7370 0.9744 35698TIP3 H263669 11.072 11.396 1.966 -1.2125 2.6079 -1.2977 35699TIP3 OH263670 10.576 7.059 4.533 0.2185 0.1263 0.3228 35699TIP3 H163671 10.532 6.974 4.535 1.5483 -0.6426 -0.8961 35699TIP3 H263672 10.655 7.046 4.586 0.7961 0.3585 -0.4625 35700TIP3 OH263673 5.677 10.982 2.544 0.4689 0.3433 0.3797 35700TIP3 H163674 5.724 11.063 2.563 -1.1718 0.9594 2.1018 35700TIP3 H263675 5.624 11.003 2.466 -0.4778 1.2061 1.2224 35701TIP3 OH263676 0.257 6.856 5.106 -0.6176 0.2756 0.0344 35701TIP3 H163677 0.199 6.786 5.136 -2.1235 0.7995 -1.4787 35701TIP3 H263678 0.322 6.865 5.176 -3.7333 1.2859 3.1324 35702TIP3 OH263679 0.831 10.159 13.567 -0.1698 -0.4835 0.5084 35702TIP3 H163680 0.828 10.118 13.653 0.0268 0.4999 0.9979 35702TIP3 H263681 0.769 10.231 13.572 0.0327 -0.2556 -0.0890 35703TIP3 OH263682 4.890 8.522 3.463 -0.2370 -0.0567 0.4199 35703TIP3 H163683 4.856 8.506 3.375 1.6478 -0.5241 -0.2644 35703TIP3 H263684 4.812 8.541 3.516 -1.7916 -2.9815 -0.6006 35704TIP3 OH263685 9.330 7.655 13.254 0.0872 0.2506 -0.0386 35704TIP3 H163686 9.380 7.737 13.260 0.2591 0.0938 0.7958 35704TIP3 H263687 9.313 7.644 13.161 1.2295 0.5465 -0.2995 35705TIP3 OH263688 4.698 1.985 3.295 -0.2281 -0.2522 0.1777 35705TIP3 H163689 4.754 1.920 3.253 -1.6973 -0.8235 -0.9887 35705TIP3 H263690 4.622 1.935 3.326 -1.6534 0.9290 -1.2267 35706TIP3 OH263691 6.550 9.575 2.225 -0.0587 -0.0267 0.9728 35706TIP3 H163692 6.543 9.670 2.217 -2.2861 -0.1018 1.5049 35706TIP3 H263693 6.620 9.561 2.289 1.4694 1.1627 -0.3513 35707TIP3 OH263694 3.664 8.911 13.405 0.4237 -1.1216 -0.5990 35707TIP3 H163695 3.571 8.929 13.419 0.7663 -1.1879 2.3892 35707TIP3 H263696 3.666 8.844 13.337 -1.6286 -0.4314 -1.4154 35708TIP3 OH263697 2.759 10.245 10.583 -0.3461 -0.1051 -0.0634 35708TIP3 H163698 2.731 10.231 10.492 0.7475 0.2824 -0.4832 35708TIP3 H263699 2.791 10.335 10.585 3.5611 -1.2835 -0.4391 35709TIP3 OH263700 3.445 5.536 13.127 0.2376 -0.5462 -0.2241 35709TIP3 H163701 3.383 5.491 13.070 -1.0963 0.6383 0.2491 35709TIP3 H263702 3.484 5.604 13.071 -1.0093 0.5612 0.2118 35710TIP3 OH263703 2.071 3.467 2.562 0.2832 0.8206 0.6868 35710TIP3 H163704 2.015 3.394 2.535 0.5036 0.8105 0.2467 35710TIP3 H263705 2.138 3.472 2.494 -0.1024 1.8478 0.3562 35711TIP3 OH263706 5.464 0.257 4.534 -0.6566 0.1482 0.0335 35711TIP3 H163707 5.398 0.314 4.576 -0.1209 0.4842 0.4310 35711TIP3 H263708 5.537 0.315 4.515 -1.3357 0.2657 -2.5062 35712TIP3 OH263709 5.094 4.029 12.215 1.0057 -0.8095 0.1221 35712TIP3 H163710 5.017 4.036 12.159 1.2742 0.8263 -0.1136 35712TIP3 H263711 5.060 4.003 12.301 0.3466 -1.2585 -0.2690 35713TIP3 OH263712 1.633 5.627 13.636 0.1508 0.1233 0.0636 35713TIP3 H163713 1.627 5.639 13.541 2.6108 0.7810 -0.0768 35713TIP3 H263714 1.727 5.625 13.654 -0.2533 -0.1393 2.4859 35714TIP3 OH263715 9.807 7.013 1.349 -0.9465 0.3980 0.3304 35714TIP3 H163716 9.855 6.973 1.422 -3.3343 0.5349 2.0772 35714TIP3 H263717 9.789 6.940 1.290 0.1524 0.1021 0.3280 35715TIP3 OH263718 7.571 0.135 2.596 0.4280 0.5830 -0.5763 35715TIP3 H163719 7.523 0.184 2.663 1.9345 0.5703 0.5718 35715TIP3 H263720 7.565 0.188 2.517 -1.0113 0.8202 -0.3253 35716TIP3 OH263721 1.851 1.767 2.572 0.0955 0.3324 -0.3685 35716TIP3 H163722 1.812 1.683 2.546 0.6649 -0.1148 0.1897 35716TIP3 H263723 1.924 1.780 2.512 -0.8152 1.1315 -1.3607 35717TIP3 OH263724 7.336 6.361 1.875 -0.4586 -0.5194 0.4414 35717TIP3 H163725 7.394 6.432 1.847 -0.0816 -1.1416 -0.3786 35717TIP3 H263726 7.328 6.373 1.970 1.8069 -1.0041 0.7470 35718TIP3 OH263727 10.635 11.129 2.636 -0.4124 -0.6354 -0.1247 35718TIP3 H163728 10.544 11.160 2.641 -0.2272 -0.0175 -0.4064 35718TIP3 H263729 10.642 11.063 2.704 -1.1066 -0.7644 -0.1675 35719TIP3 OH263730 2.275 0.313 3.681 -0.0123 -0.0082 0.8850 35719TIP3 H163731 2.348 0.274 3.728 0.0213 -1.1430 -0.0747 35719TIP3 H263732 2.199 0.297 3.738 0.3013 0.2281 1.3823 35720TIP3 OH263733 7.352 9.196 0.496 0.1860 0.0033 0.2407 35720TIP3 H163734 7.347 9.133 0.424 -0.0823 -0.2641 0.4904 35720TIP3 H263735 7.406 9.268 0.462 -1.1005 0.5486 -0.7347 35721TIP3 OH263736 5.197 0.339 4.389 -0.3502 -0.1879 0.3057 35721TIP3 H163737 5.149 0.290 4.456 -0.1937 -0.4897 0.1941 35721TIP3 H263738 5.191 0.430 4.418 -2.7756 0.0735 -0.7578 35722TIP3 OH263739 9.135 9.260 3.702 -0.5894 -0.3232 -0.3360 35722TIP3 H163740 9.113 9.243 3.794 -1.4268 0.2671 -0.4183 35722TIP3 H263741 9.113 9.178 3.657 -0.7947 -0.3989 -0.1033 35723TIP3 OH263742 8.709 2.876 4.276 0.0686 -0.0321 0.2041 35723TIP3 H163743 8.702 2.781 4.286 -1.9243 -0.0250 -0.5061 35723TIP3 H263744 8.741 2.888 4.187 0.0275 -0.0510 0.1864 35724TIP3 OH263745 1.373 6.999 2.569 -0.0781 -0.2918 -0.6724 35724TIP3 H163746 1.456 6.956 2.587 0.5712 0.4441 -1.8180 35724TIP3 H263747 1.381 7.084 2.613 -0.5775 -0.5457 -0.0695 35725TIP3 OH263748 2.103 5.299 12.790 -0.7221 0.0269 0.4237 35725TIP3 H163749 2.053 5.248 12.854 -0.0138 -2.9282 -1.2116 35725TIP3 H263750 2.193 5.296 12.822 -0.7504 0.7611 0.5905 35726TIP3 OH263751 8.392 1.235 4.571 -0.0028 -0.0414 -0.7906 35726TIP3 H163752 8.422 1.292 4.500 2.2358 0.4893 0.4752 35726TIP3 H263753 8.469 1.182 4.592 -1.5736 -2.4656 -0.8778 35727TIP3 OH263754 7.341 10.991 4.145 -0.2562 0.2811 0.3904 35727TIP3 H163755 7.282 11.066 4.159 -0.6235 0.3633 -1.3669 35727TIP3 H263756 7.420 11.014 4.194 -1.3176 0.5890 2.0405 35728TIP3 OH263757 9.451 4.025 1.829 -0.2356 0.0117 0.6018 35728TIP3 H163758 9.369 4.053 1.869 -2.4384 -0.7526 -2.9237 35728TIP3 H263759 9.493 4.107 1.801 -2.0735 0.3252 -1.4741 35729TIP3 OH263760 2.568 3.277 12.362 0.1695 0.1623 -0.1658 35729TIP3 H163761 2.502 3.342 12.390 -0.4238 -1.5157 2.8326 35729TIP3 H263762 2.642 3.293 12.420 0.2334 -1.4026 0.2140 35730TIP3 OH263763 9.266 9.532 2.288 -0.6228 0.0431 -0.4868 35730TIP3 H163764 9.307 9.509 2.372 -1.0570 -0.8767 -0.5095 35730TIP3 H263765 9.333 9.583 2.242 0.2120 -0.7666 -0.2062 35731TIP3 OH263766 10.298 7.247 3.176 -0.3581 -0.0916 0.3015 35731TIP3 H163767 10.240 7.321 3.157 -0.3170 -0.2878 -0.5986 35731TIP3 H263768 10.252 7.171 3.140 0.4402 -0.2497 -0.4001 35732TIP3 OH263769 7.963 6.784 12.799 0.1603 0.0959 0.3440 35732TIP3 H163770 7.916 6.722 12.743 0.6630 -0.3142 0.3589 35732TIP3 H263771 8.055 6.773 12.775 0.5762 -1.1975 2.2567 35733TIP3 OH263772 9.022 6.181 2.340 0.5922 0.2724 -0.1830 35733TIP3 H163773 9.008 6.259 2.394 -0.4139 -0.1250 0.1615 35733TIP3 H263774 8.966 6.194 2.264 1.3945 0.4559 -0.7601 35734TIP3 OH263775 5.352 0.865 3.830 0.2053 -0.1352 -0.0700 35734TIP3 H163776 5.378 0.780 3.865 0.9611 -0.5136 -1.4939 35734TIP3 H263777 5.364 0.857 3.736 -2.3551 0.6500 -0.5277 35735TIP3 OH263778 3.883 4.319 2.436 0.4238 -0.0381 0.7103 35735TIP3 H163779 3.860 4.381 2.367 0.0835 -0.1639 0.7051 35735TIP3 H263780 3.925 4.246 2.391 0.5199 0.0371 0.6780 35736TIP3 OH263781 10.508 11.367 1.822 -0.2298 0.0265 -0.3334 35736TIP3 H163782 10.446 11.415 1.767 0.0135 -0.8597 -1.4184 35736TIP3 H263783 10.459 11.290 1.850 0.6542 -1.2083 -2.0400 35737TIP3 OH263784 7.087 3.846 11.835 -0.2171 -0.0788 0.0033 35737TIP3 H163785 7.094 3.922 11.777 2.5987 -0.8189 -0.7935 35737TIP3 H263786 7.080 3.883 11.923 -0.1153 1.0987 -0.4699 35738TIP3 OH263787 1.493 6.519 0.340 0.0022 0.0212 0.6084 35738TIP3 H163788 1.542 6.581 0.285 -0.0566 0.4905 1.0743 35738TIP3 H263789 1.496 6.558 0.428 1.1025 -1.3100 1.1918 35739TIP3 OH263790 10.217 5.642 4.146 -0.0426 0.5234 -0.0140 35739TIP3 H163791 10.152 5.673 4.082 -1.7348 0.5483 1.6362 35739TIP3 H263792 10.211 5.547 4.142 2.1707 0.3672 -2.0926 35740TIP3 OH263793 0.873 7.834 1.033 0.7499 0.3190 0.1849 35740TIP3 H163794 0.883 7.861 0.942 0.4080 2.6945 0.7770 35740TIP3 H263795 0.778 7.828 1.046 0.8004 -0.1797 0.3657 35741TIP3 OH263796 2.591 10.407 2.100 0.3856 -0.1508 0.1669 35741TIP3 H163797 2.590 10.441 2.011 -1.8206 1.2206 0.6437 35741TIP3 H263798 2.621 10.480 2.154 -0.7237 -0.1165 0.7838 35742TIP3 OH263799 4.800 7.842 3.985 -0.1041 0.8654 -1.1828 35742TIP3 H163800 4.727 7.783 3.964 1.2923 -1.4733 0.0565 35742TIP3 H263801 4.850 7.848 3.904 -0.3118 0.3707 -1.3544 35743TIP3 OH263802 5.173 2.451 1.319 0.5710 0.4186 -0.3464 35743TIP3 H163803 5.135 2.397 1.389 1.9790 0.1969 0.2843 35743TIP3 H263804 5.203 2.387 1.254 0.5355 0.5562 -0.4981 35744TIP3 OH263805 10.868 7.386 12.959 0.9511 0.1132 0.2773 35744TIP3 H163806 10.886 7.300 12.921 0.3497 0.8571 -1.8626 35744TIP3 H263807 10.857 7.443 12.883 1.3354 2.0978 1.6377 35745TIP3 OH263808 6.073 4.966 10.854 0.2798 -0.6460 -0.5586 35745TIP3 H163809 6.020 5.032 10.898 -0.1156 -1.2290 -0.1571 35745TIP3 H263810 6.150 5.015 10.822 0.2164 -0.0856 0.1262 35746TIP3 OH263811 9.219 6.940 10.789 -0.6227 -0.7605 -0.1344 35746TIP3 H163812 9.206 6.846 10.804 1.1854 -1.1495 -0.7623 35746TIP3 H263813 9.287 6.965 10.851 -0.5574 -0.0321 -0.4899 35747TIP3 OH263814 2.360 6.473 4.491 0.6798 0.1988 -0.1812 35747TIP3 H163815 2.439 6.440 4.535 0.3998 0.8995 0.8874 35747TIP3 H263816 2.287 6.438 4.543 0.3634 2.0432 0.7091 35748TIP3 OH263817 9.770 6.713 0.757 0.0799 0.1773 0.0334 35748TIP3 H163818 9.758 6.625 0.794 2.8593 0.1022 1.0621 35748TIP3 H263819 9.693 6.762 0.784 -0.0750 -1.1262 2.2206 35749TIP3 OH263820 10.393 6.801 3.992 -0.9828 -0.0467 0.3315 35749TIP3 H163821 10.385 6.706 4.002 -0.7426 -0.4894 -2.6646 35749TIP3 H263822 10.310 6.829 3.954 -0.2517 0.5390 -0.9064 35750TIP3 OH263823 1.583 11.093 5.405 -0.0425 -0.3058 -0.1879 35750TIP3 H163824 1.603 11.002 5.386 -0.8111 -0.1454 -2.0000 35750TIP3 H263825 1.507 11.113 5.349 0.4906 1.6049 -0.3022 35751TIP3 OH263826 6.614 7.070 11.184 0.8359 0.2054 -0.0641 35751TIP3 H163827 6.621 6.996 11.244 1.5682 -1.7469 -2.4240 35751TIP3 H263828 6.691 7.123 11.203 1.7240 -1.0384 -0.0623 35752TIP3 OH263829 7.341 3.458 13.641 -0.2391 0.6550 0.0544 35752TIP3 H163830 7.271 3.445 13.577 0.1930 0.9640 -0.4872 35752TIP3 H263831 7.374 3.546 13.622 1.7508 -0.2810 -1.1331 35753TIP3 OH263832 5.276 2.075 3.780 -1.0011 -0.2842 0.1229 35753TIP3 H163833 5.230 1.998 3.814 1.9263 -1.6284 1.3627 35753TIP3 H263834 5.314 2.116 3.858 1.8078 -0.6148 -0.9846 35754TIP3 OH263835 6.474 0.872 4.975 -0.6038 -0.0351 -0.0220 35754TIP3 H163836 6.424 0.841 5.050 -0.1599 -0.1949 0.2087 35754TIP3 H263837 6.421 0.847 4.899 -0.3515 -1.1958 0.1630 35755TIP3 OH263838 10.516 1.170 9.215 0.2777 0.8508 0.3515 35755TIP3 H163839 10.543 1.241 9.274 0.8554 -1.4915 3.1580 35755TIP3 H263840 10.478 1.104 9.274 0.4183 -1.4838 -2.0072 35756TIP3 OH263841 1.118 7.457 4.175 -0.3696 0.5954 -0.0281 35756TIP3 H163842 1.191 7.487 4.120 -0.9748 0.7401 -0.7833 35756TIP3 H263843 1.105 7.528 4.238 2.2422 -0.8215 2.2994 35757TIP3 OH263844 7.819 8.432 12.870 -0.0631 0.4266 -0.2409 35757TIP3 H163845 7.752 8.387 12.922 1.5579 -1.5978 0.2345 35757TIP3 H263846 7.769 8.488 12.810 -2.1721 -0.8647 0.1972 35758TIP3 OH263847 1.320 10.181 3.500 0.2084 0.0401 0.2572 35758TIP3 H163848 1.313 10.148 3.411 0.1449 -0.5302 0.4667 35758TIP3 H263849 1.260 10.126 3.551 0.7135 -0.0618 0.7566 35759TIP3 OH263850 6.436 7.776 3.524 0.2013 -0.1785 0.3632 35759TIP3 H163851 6.376 7.703 3.511 0.1554 -0.4773 2.0109 35759TIP3 H263852 6.452 7.811 3.436 -1.8683 -0.4902 -0.1698 35760TIP3 OH263853 5.268 8.385 12.111 0.1723 0.6069 0.4849 35760TIP3 H163854 5.317 8.397 12.029 -1.0825 0.0956 -0.3591 35760TIP3 H263855 5.322 8.429 12.177 2.2557 -0.7461 -0.2203 35761TIP3 OH263856 4.551 5.994 1.589 0.2769 -0.0390 0.3319 35761TIP3 H163857 4.514 5.985 1.676 -2.6477 -0.9336 -0.8872 35761TIP3 H263858 4.567 5.904 1.560 0.1377 0.1827 -0.4594 35762TIP3 OH263859 3.629 3.403 3.996 0.8850 -0.2768 0.2222 35762TIP3 H163860 3.712 3.416 4.042 1.6384 -1.2289 -0.8156 35762TIP3 H263861 3.604 3.312 4.016 -0.1148 0.1134 0.8266 35763TIP3 OH263862 4.305 1.512 2.986 0.4350 -0.0980 -0.3062 35763TIP3 H163863 4.369 1.440 2.986 0.4610 -0.1164 1.4027 35763TIP3 H263864 4.220 1.468 2.989 0.4049 -0.0620 -0.6325 35764TIP3 OH263865 1.885 3.835 0.365 -0.1408 -0.8707 -0.6343 35764TIP3 H163866 1.924 3.919 0.344 0.9044 -0.8644 1.1033 35764TIP3 H263867 1.805 3.831 0.312 -0.4981 1.4402 -0.3747 35765TIP3 OH263868 6.145 8.438 2.114 -0.4039 -0.0713 -0.7520 35765TIP3 H163869 6.240 8.446 2.114 -0.2203 -1.9443 -0.7955 35765TIP3 H263870 6.123 8.402 2.028 -1.2783 1.3169 -1.1510 35766TIP3 OH263871 7.299 1.490 3.200 0.1100 0.4707 -0.2942 35766TIP3 H163872 7.254 1.571 3.223 2.4042 1.5112 0.7461 35766TIP3 H263873 7.230 1.423 3.202 -1.5786 2.1442 0.1057 35767TIP3 OH263874 8.727 7.981 2.744 -0.3923 0.3217 0.3218 35767TIP3 H163875 8.802 8.039 2.733 -0.5531 0.2402 -1.4955 35767TIP3 H263876 8.746 7.931 2.824 0.8739 1.1745 0.5729 35768TIP3 OH263877 3.856 6.034 0.549 0.3408 0.1029 -0.7469 35768TIP3 H163878 3.862 6.060 0.457 1.2419 2.0495 -0.1925 35768TIP3 H263879 3.943 6.002 0.570 -0.2260 -1.6053 -0.8854 35769TIP3 OH263880 10.947 -0.010 10.758 0.0273 -0.1364 0.0748 35769TIP3 H163881 10.886 0.063 10.769 0.8833 0.5818 0.1038 35769TIP3 H263882 11.034 0.028 10.770 0.5140 -1.0788 -0.3096 35770TIP3 OH263883 6.572 6.205 4.370 -0.7357 0.0652 0.1173 35770TIP3 H163884 6.633 6.215 4.297 -3.6411 -0.1655 -2.5485 35770TIP3 H263885 6.590 6.279 4.427 1.4011 0.4878 -0.9932 35771TIP3 OH263886 1.907 8.157 1.867 0.2632 -0.4156 0.3124 35771TIP3 H163887 1.850 8.182 1.939 -0.4520 0.2737 -0.4611 35771TIP3 H263888 1.883 8.217 1.796 2.6309 0.5677 0.2664 35772TIP3 OH263889 9.814 3.844 1.854 -0.6678 -0.0654 0.1046 35772TIP3 H163890 9.906 3.847 1.880 -1.1502 1.2613 1.9269 35772TIP3 H263891 9.786 3.755 1.874 0.9533 -1.5859 -3.6188 35773TIP3 OH263892 5.516 10.112 4.549 -0.0431 -0.2181 -0.1463 35773TIP3 H163893 5.450 10.060 4.594 -1.0863 1.7318 0.7169 35773TIP3 H263894 5.486 10.117 4.458 -1.2531 0.8404 0.2892 35774TIP3 OH263895 3.271 1.963 2.541 0.1317 0.7127 0.7272 35774TIP3 H163896 3.312 1.978 2.456 0.1437 0.1627 0.6314 35774TIP3 H263897 3.242 1.872 2.538 -1.9376 1.3316 0.4348 35775TIP3 OH263898 2.385 9.040 1.521 0.2133 0.2948 0.0924 35775TIP3 H163899 2.315 8.999 1.571 -1.3490 -0.9824 -2.8403 35775TIP3 H263900 2.455 8.975 1.518 -0.5165 -0.4829 -0.9648 35776TIP3 OH263901 5.036 10.465 1.311 0.1257 -0.0489 -0.0512 35776TIP3 H163902 5.099 10.394 1.298 -1.3184 -1.4806 0.4566 35776TIP3 H263903 4.961 10.440 1.257 -0.5135 0.9720 0.3406 35777TIP3 OH263904 7.322 7.785 3.751 0.3421 -0.1135 0.0169 35777TIP3 H163905 7.255 7.805 3.816 0.4144 0.3065 -0.0349 35777TIP3 H263906 7.293 7.703 3.712 1.9177 -2.1179 2.7273 35778TIP3 OH263907 5.915 6.521 10.310 -0.0801 -0.3960 -0.5592 35778TIP3 H163908 5.881 6.606 10.283 -1.9113 -0.6865 0.7167 35778TIP3 H263909 6.005 6.539 10.339 -0.0539 0.8787 -1.3631 35779TIP3 OH263910 7.421 8.444 8.733 -0.2367 0.3018 0.2149 35779TIP3 H163911 7.329 8.441 8.708 -0.1603 -0.0952 -0.0262 35779TIP3 H263912 7.467 8.403 8.659 -0.0414 -1.2274 1.1511 35780TIP3 OH263913 2.496 4.788 2.521 0.2454 0.1413 0.2798 35780TIP3 H163914 2.504 4.811 2.614 1.5555 0.5710 0.0810 35780TIP3 H263915 2.431 4.718 2.519 -0.5969 0.8689 1.3940 35781TIP3 OH263916 0.332 9.205 0.067 -0.5325 0.1311 -0.3828 35781TIP3 H163917 0.331 9.122 0.020 -0.1722 0.3396 -0.7641 35781TIP3 H263918 0.240 9.228 0.077 -0.6130 0.5025 -1.7380 35782TIP3 OH263919 8.648 0.180 2.670 0.4209 0.3301 -0.0456 35782TIP3 H163920 8.649 0.143 2.582 0.7618 -1.2206 0.5942 35782TIP3 H263921 8.557 0.208 2.682 0.5556 1.3636 -1.1868 35783TIP3 OH263922 5.185 10.245 11.647 1.0272 0.2568 0.0735 35783TIP3 H163923 5.215 10.155 11.635 0.5022 -0.0757 1.1411 35783TIP3 H263924 5.261 10.299 11.625 1.1120 -0.3954 -1.3625 35784TIP3 OH263925 4.276 4.332 1.374 -0.7318 0.3698 0.1994 35784TIP3 H163926 4.302 4.423 1.392 -2.3996 0.9506 -0.1936 35784TIP3 H263927 4.264 4.329 1.279 0.2523 -0.5467 0.0848 35785TIP3 OH263928 9.912 0.186 1.409 -0.9725 -0.3126 0.1367 35785TIP3 H163929 9.859 0.208 1.333 -0.0681 -2.9194 -1.3377 35785TIP3 H263930 9.999 0.167 1.374 -0.1264 -0.1703 2.0189 35786TIP3 OH263931 7.746 8.361 11.823 -0.1776 -0.3342 0.0234 35786TIP3 H163932 7.724 8.435 11.766 -0.1467 -0.2978 0.0591 35786TIP3 H263933 7.686 8.371 11.898 0.2261 -0.0109 0.3078 35787TIP3 OH263934 5.583 6.243 2.706 -0.4684 0.0777 0.5564 35787TIP3 H163935 5.669 6.217 2.740 0.1012 1.1394 -0.0222 35787TIP3 H263936 5.591 6.232 2.611 -1.1889 -0.4148 0.5474 35788TIP3 OH263937 8.647 2.052 2.141 0.4686 0.1775 0.1329 35788TIP3 H163938 8.711 2.100 2.194 0.2117 1.0378 -0.3224 35788TIP3 H263939 8.567 2.055 2.193 0.6684 -0.5182 0.4990 35789TIP3 OH263940 5.811 5.131 0.980 0.2584 -0.1384 0.3171 35789TIP3 H163941 5.798 5.214 0.932 -0.8171 -0.6349 -0.2835 35789TIP3 H263942 5.724 5.111 1.015 0.4783 -1.0921 0.3207 35790TIP3 OH263943 7.719 0.393 1.992 0.3351 0.0304 -0.0003 35790TIP3 H163944 7.639 0.424 1.949 -0.7207 0.4378 2.1432 35790TIP3 H263945 7.688 0.342 2.066 2.0495 1.4572 1.7909 35791TIP3 OH263946 5.700 10.286 12.206 0.1557 0.3456 0.0459 35791TIP3 H163947 5.668 10.324 12.125 0.5957 -0.2325 -0.4015 35791TIP3 H263948 5.730 10.361 12.258 -1.9974 0.9366 0.5435 35792TIP3 OH263949 2.098 9.029 0.782 0.6752 0.6454 -0.2158 35792TIP3 H163950 2.032 8.973 0.821 0.3717 -0.1520 -1.7819 35792TIP3 H263951 2.140 9.073 0.856 -1.2503 0.7923 0.8278 35793TIP3 OH263952 6.193 9.108 5.278 -0.4558 -0.2522 0.2463 35793TIP3 H163953 6.257 9.176 5.254 1.3354 -2.3072 -1.1413 35793TIP3 H263954 6.201 9.101 5.373 -0.9781 1.7044 0.4829 35794TIP3 OH263955 7.658 5.831 4.364 -0.1668 0.0021 0.2049 35794TIP3 H163956 7.564 5.818 4.359 0.1437 -2.4132 -0.4008 35794TIP3 H263957 7.696 5.744 4.352 2.1526 0.8929 0.4496 35795TIP3 OH263958 9.583 11.433 3.396 -0.3738 0.1648 -0.3643 35795TIP3 H163959 9.678 11.430 3.399 -0.3829 0.1202 -0.0595 35795TIP3 H263960 9.563 11.521 3.363 -0.2266 0.2342 -0.2701 35796TIP3 OH263961 3.559 8.133 2.890 -0.0070 -0.0779 -0.2934 35796TIP3 H163962 3.611 8.078 2.832 -1.2221 -0.2190 -1.2738 35796TIP3 H263963 3.468 8.116 2.865 -0.4880 0.9425 0.6757 35797TIP3 OH263964 5.608 10.469 3.748 -0.5972 -0.3074 -0.1669 35797TIP3 H163965 5.702 10.453 3.740 -0.7798 -1.7098 0.2335 35797TIP3 H263966 5.575 10.456 3.659 -0.5857 -1.1848 -0.0541 35798TIP3 OH263967 5.364 11.124 5.215 -0.0088 -0.1378 -0.3871 35798TIP3 H163968 5.286 11.081 5.250 -0.6437 1.1068 -0.2328 35798TIP3 H263969 5.333 11.208 5.181 1.5868 1.4654 1.8013 35799TIP3 OH263970 7.859 6.499 1.620 0.3513 -0.0954 -0.6635 35799TIP3 H163971 7.931 6.515 1.560 -0.7073 -0.3803 -2.0640 35799TIP3 H263972 7.884 6.544 1.701 0.9038 2.0718 -1.9631 35800TIP3 OH263973 0.634 7.632 1.221 0.1411 0.3119 0.4252 35800TIP3 H163974 0.614 7.694 1.290 0.6736 0.7698 0.1744 35800TIP3 H263975 0.639 7.685 1.141 3.4378 0.4684 0.6103 35801TIP3 OH263976 0.654 0.984 2.162 -0.2920 0.2060 -0.2895 35801TIP3 H163977 0.743 0.961 2.190 -0.5206 -0.7236 -0.2949 35801TIP3 H263978 0.605 0.994 2.244 -1.0817 -2.9966 -0.2441 35802TIP3 OH263979 9.917 10.568 13.550 -0.1206 0.1333 0.7767 35802TIP3 H163980 9.853 10.571 13.479 -0.9789 -0.1490 1.4996 35802TIP3 H263981 9.995 10.610 13.516 -0.6781 0.4184 -0.1654 35803TIP3 OH263982 7.391 1.206 5.108 -0.2416 0.5333 0.0916 35803TIP3 H163983 7.360 1.226 5.196 1.5314 -0.2013 0.9140 35803TIP3 H263984 7.339 1.131 5.080 0.0949 -0.0699 1.0563 35804TIP3 OH263985 6.719 7.446 4.459 0.3963 0.4766 -0.4018 35804TIP3 H163986 6.714 7.375 4.523 -1.1729 1.7531 0.9864 35804TIP3 H263987 6.656 7.511 4.490 1.7677 2.5023 -1.5958 35805TIP3 OH263988 9.874 4.718 4.139 -0.1380 -0.0811 -0.0330 35805TIP3 H163989 9.956 4.668 4.140 0.7938 1.3882 -0.0018 35805TIP3 H263990 9.841 4.707 4.050 -0.4970 -1.5596 0.2541 35806TIP3 OH263991 11.250 0.226 3.983 0.0382 -0.3710 -0.1118 35806TIP3 H163992 11.340 0.200 4.004 0.3854 0.2218 -0.8272 35806TIP3 H263993 11.255 0.321 3.970 -1.2067 0.1783 2.5731 35807TIP3 OH263994 9.859 11.062 1.035 0.0242 -0.0036 0.5707 35807TIP3 H163995 9.813 11.146 1.037 0.4697 0.2670 -0.0259 35807TIP3 H263996 9.793 10.999 1.006 0.2517 0.5602 -1.3364 35808TIP3 OH263997 3.063 9.891 0.788 0.1774 -0.2248 0.4979 35808TIP3 H163998 3.041 9.974 0.747 -0.3505 -1.1486 -1.2146 35808TIP3 H263999 3.142 9.862 0.742 0.7582 -0.3602 1.5491 35809TIP3 OH264000 0.508 6.951 11.998 0.1243 0.3288 0.1099 35809TIP3 H164001 0.592 6.986 12.027 -0.6850 1.9315 0.6761 35809TIP3 H264002 0.472 6.907 12.076 -0.3226 1.1953 0.4037 35810TIP3 OH264003 7.803 8.031 13.351 -0.1165 0.3444 0.2105 35810TIP3 H164004 7.759 8.026 13.266 -1.4916 -1.7381 0.9390 35810TIP3 H264005 7.890 8.065 13.332 -0.7536 0.9688 -1.8559 35811TIP3 OH264006 3.961 11.353 0.157 0.5112 0.4358 -0.6804 35811TIP3 H164007 4.037 11.303 0.184 -0.5901 0.1664 2.3035 35811TIP3 H264008 3.991 11.444 0.156 1.6310 0.0973 -2.7394 35812TIP3 OH264009 7.229 9.528 2.320 -0.1450 0.4767 0.6453 35812TIP3 H164010 7.265 9.446 2.353 -0.3163 -0.3756 -1.2143 35812TIP3 H264011 7.141 9.532 2.359 -0.3600 -0.5179 0.2989 35813TIP3 OH264012 2.314 9.030 2.800 -0.7919 -0.0075 -0.4377 35813TIP3 H164013 2.261 8.956 2.830 -0.7663 -0.0917 -0.5973 35813TIP3 H264014 2.382 8.990 2.745 -1.4120 0.2337 -1.4013 35814TIP3 OH264015 3.120 0.537 12.733 0.3881 -0.1735 -0.4960 35814TIP3 H164016 3.041 0.522 12.681 1.3682 1.4285 -2.6060 35814TIP3 H264017 3.108 0.622 12.774 0.2302 -0.7997 0.8267 35815TIP3 OH264018 10.769 8.787 3.483 0.2127 0.2370 0.3446 35815TIP3 H164019 10.786 8.713 3.424 1.2456 -0.0417 0.9712 35815TIP3 H264020 10.754 8.861 3.424 -1.0780 -0.5045 -0.2933 35816TIP3 OH264021 6.191 7.466 10.559 -0.0413 0.2288 0.4785 35816TIP3 H164022 6.259 7.530 10.540 -0.4457 1.8803 3.9574 35816TIP3 H264023 6.238 7.393 10.601 -0.1721 0.5092 1.1180 35817TIP3 OH264024 0.244 11.481 4.851 -0.0178 0.3598 0.5113 35817TIP3 H164025 0.306 11.411 4.873 0.5587 0.5019 -0.6194 35817TIP3 H264026 0.298 11.558 4.837 -0.5251 0.6823 0.2901 35818TIP3 OH264027 2.479 9.172 13.610 0.2563 -0.0337 0.4944 35818TIP3 H164028 2.411 9.166 13.543 1.7727 1.8661 -1.3048 35818TIP3 H264029 2.464 9.256 13.653 1.5910 0.5382 -0.1114 35819TIP3 OH264030 5.996 10.404 11.596 0.2732 -0.1465 -0.9895 35819TIP3 H164031 6.035 10.354 11.525 0.2436 0.9339 -1.7998 35819TIP3 H264032 6.055 10.392 11.670 0.4543 -1.0618 -1.2781 35820TIP3 OH264033 9.583 9.022 2.778 -0.0373 -0.1949 -0.3340 35820TIP3 H164034 9.662 9.066 2.746 0.5083 -0.0362 1.1781 35820TIP3 H264035 9.525 9.093 2.805 -0.5132 -0.3291 -0.9623 35821TIP3 OH264036 11.054 1.294 0.753 0.0868 0.2573 0.3437 35821TIP3 H164037 11.023 1.262 0.838 -1.0783 -0.2288 -0.2364 35821TIP3 H264038 10.976 1.293 0.698 0.3847 2.4279 -0.2072 35822TIP3 OH264039 11.405 10.255 4.294 -0.4134 -0.4043 -0.0524 35822TIP3 H164040 11.410 10.349 4.275 -0.6814 -0.3785 0.0074 35822TIP3 H264041 11.450 10.245 4.378 -0.1506 -0.3669 -0.1880 35823TIP3 OH264042 0.456 6.160 1.924 0.3584 -0.0653 0.2295 35823TIP3 H164043 0.446 6.255 1.928 0.4187 0.0589 -1.7509 35823TIP3 H264044 0.505 6.144 1.844 -1.9033 -1.9151 -0.8958 35824TIP3 OH264045 10.119 6.223 1.938 0.0118 -0.3971 -0.6800 35824TIP3 H164046 10.094 6.137 1.970 0.8748 -0.6325 -0.6202 35824TIP3 H264047 10.138 6.210 1.845 -0.7012 -0.0899 -0.8757 35825TIP3 OH264048 7.517 8.619 1.841 0.3006 -0.1371 0.2413 35825TIP3 H164049 7.487 8.701 1.881 -0.3702 0.5599 -1.5699 35825TIP3 H264050 7.557 8.646 1.759 0.0798 -1.6341 -0.3904 35826TIP3 OH264051 9.813 10.780 13.230 -0.2940 -0.1367 -0.0648 35826TIP3 H164052 9.842 10.854 13.177 -0.0114 -0.6938 -0.7192 35826TIP3 H264053 9.865 10.706 13.197 0.0063 -0.4637 1.1173 35827TIP3 OH264054 10.779 8.275 0.623 -0.3124 -0.0764 -1.2586 35827TIP3 H164055 10.692 8.306 0.647 0.1581 0.3508 -0.0099 35827TIP3 H264056 10.827 8.354 0.598 0.4970 0.0991 0.6698 35828TIP3 OH264057 2.001 8.557 2.387 0.0655 0.0189 0.2403 35828TIP3 H164058 1.957 8.493 2.442 0.0407 -1.0663 -0.9979 35828TIP3 H264059 2.093 8.534 2.391 -0.1287 -1.3108 -1.6570 35829TIP3 OH264060 5.602 8.701 3.229 -0.0510 -0.2103 0.5934 35829TIP3 H164061 5.626 8.617 3.190 0.3649 0.1090 0.1438 35829TIP3 H264062 5.683 8.733 3.268 0.4814 1.1651 -1.4724 35830TIP3 OH264063 9.216 4.165 1.720 -0.2803 -0.4068 0.1451 35830TIP3 H164064 9.288 4.201 1.669 -0.0427 -2.6707 -1.2556 35830TIP3 H264065 9.201 4.229 1.789 1.4062 1.3126 -0.9954 35831TIP3 OH264066 7.556 9.234 2.304 -0.0836 0.2186 0.0081 35831TIP3 H164067 7.627 9.182 2.266 0.3981 0.7734 0.1388 35831TIP3 H264068 7.487 9.170 2.322 0.9760 -0.5894 1.3461 35832TIP3 OH264069 2.656 9.227 4.540 0.1034 -0.4378 0.0759 35832TIP3 H164070 2.731 9.287 4.545 -0.0158 -0.1262 -1.3993 35832TIP3 H264071 2.605 9.246 4.619 2.6961 -2.2571 2.3716 35833TIP3 OH264072 4.548 6.191 2.979 -0.5353 0.2519 -0.2122 35833TIP3 H164073 4.613 6.166 3.045 -1.6653 -0.1259 0.7901 35833TIP3 H264074 4.600 6.205 2.899 0.7396 -0.3028 0.4797 35834TIP3 OH264075 0.365 10.102 0.888 0.3847 -0.3089 0.0983 35834TIP3 H164076 0.327 10.064 0.968 2.6688 -0.7678 1.0420 35834TIP3 H264077 0.342 10.040 0.819 0.6536 -1.3484 0.9085 35835TIP3 OH264078 11.236 7.905 3.381 0.2046 -0.3781 -0.0051 35835TIP3 H164079 11.184 7.856 3.318 0.0233 1.0627 -1.0188 35835TIP3 H264080 11.316 7.853 3.392 1.0347 0.1250 -2.7880 35836TIP3 OH264081 2.215 1.165 5.257 -0.7890 -1.0003 0.6326 35836TIP3 H164082 2.206 1.205 5.171 -1.6969 2.4821 2.1527 35836TIP3 H264083 2.309 1.155 5.270 -0.5634 0.0581 -0.1192 35837TIP3 OH264084 6.032 9.628 3.903 0.1376 -0.4028 0.5783 35837TIP3 H164085 6.021 9.595 3.813 1.0567 -0.9614 0.6565 35837TIP3 H264086 6.108 9.581 3.936 -1.3258 -1.6747 2.3337 35838TIP3 OH264087 9.048 8.416 4.297 0.3996 -0.1348 0.1834 35838TIP3 H164088 9.067 8.502 4.334 0.8389 -0.5052 0.8489 35838TIP3 H264089 8.962 8.393 4.332 0.5200 -0.1899 0.4543 35839TIP3 OH264090 2.715 6.366 11.882 0.2614 -0.0828 0.3057 35839TIP3 H164091 2.716 6.425 11.807 0.4283 -0.6967 -0.1798 35839TIP3 H264092 2.805 6.336 11.890 0.2599 0.0338 0.8008 35840TIP3 OH264093 1.321 1.066 3.711 0.5500 -0.4323 0.1463 35840TIP3 H164094 1.303 1.126 3.785 -0.7870 -1.8897 1.0615 35840TIP3 H264095 1.237 1.058 3.666 1.1245 -0.3413 -0.9570 35841TIP3 OH264096 9.127 0.335 9.960 0.1895 0.0912 -0.5808 35841TIP3 H164097 9.216 0.318 9.929 0.6297 -0.6787 0.9895 35841TIP3 H264098 9.115 0.429 9.946 0.4991 -0.1252 -2.5913 35842TIP3 OH264099 8.570 11.344 4.552 0.3520 0.1087 -0.1112 35842TIP3 H164100 8.484 11.347 4.510 -0.3558 -0.0135 1.2679 35842TIP3 H264101 8.554 11.303 4.637 1.3924 1.9396 1.0342 35843TIP3 OH264102 4.992 8.836 0.694 0.5214 -0.3614 -0.1065 35843TIP3 H164103 4.915 8.819 0.748 0.7458 -1.1310 -0.0168 35843TIP3 H264104 5.018 8.750 0.661 1.3722 -0.1216 -0.0884 35844TIP3 OH264105 1.875 9.573 2.952 0.0479 -0.1802 0.9510 35844TIP3 H164106 1.802 9.546 2.897 0.1095 -0.7450 1.1395 35844TIP3 H264107 1.949 9.579 2.892 -0.5454 2.4073 0.3491 35845TIP3 OH264108 0.668 9.042 9.905 -0.0072 -0.3433 -0.1895 35845TIP3 H164109 0.747 8.997 9.875 0.1106 -0.8978 0.9215 35845TIP3 H264110 0.647 9.002 9.989 -1.2434 0.0785 -0.2679 35846TIP3 OH264111 10.465 10.104 1.557 0.3973 0.6433 0.2539 35846TIP3 H164112 10.450 10.142 1.471 -1.6679 0.2788 0.4138 35846TIP3 H264113 10.559 10.083 1.558 0.2865 -0.2772 -2.2739 35847TIP3 OH264114 7.789 0.207 3.079 0.2464 -0.3088 0.0738 35847TIP3 H164115 7.783 0.223 3.173 0.4999 0.4316 -0.0345 35847TIP3 H264116 7.714 0.252 3.042 -0.2828 -1.2327 -0.0117 35848TIP3 OH264117 4.302 7.943 1.875 -0.2188 -0.6059 -0.3414 35848TIP3 H164118 4.277 8.016 1.933 -1.5702 -0.8622 -0.5508 35848TIP3 H264119 4.396 7.934 1.887 -0.5830 -1.6163 2.9960 35849TIP3 OH264120 10.405 4.265 1.485 -0.2949 -0.3006 -0.0232 35849TIP3 H164121 10.370 4.188 1.529 0.0015 -1.3129 -1.4564 35849TIP3 H264122 10.496 4.270 1.514 0.4929 -2.1192 -1.8325 35850TIP3 OH264123 1.934 5.500 0.150 0.3994 0.0285 0.3325 35850TIP3 H164124 1.906 5.417 0.188 -0.7585 0.5155 0.5816 35850TIP3 H264125 2.001 5.476 0.087 -2.0328 -1.4756 -1.8875 35851TIP3 OH264126 9.780 1.292 1.960 0.3618 0.2044 -0.1697 35851TIP3 H164127 9.799 1.226 2.027 0.5156 0.5725 0.1536 35851TIP3 H264128 9.738 1.363 2.008 0.4853 0.4793 -0.4663 35852TIP3 OH264129 1.524 1.118 0.800 0.3269 -0.2163 -0.1935 35852TIP3 H164130 1.524 1.153 0.889 -1.9942 0.2131 -0.2898 35852TIP3 H264131 1.481 1.033 0.809 1.3884 -0.8242 -0.7199 35853TIP3 OH264132 10.152 1.785 11.236 0.0909 0.6118 0.7889 35853TIP3 H164133 10.160 1.871 11.197 -0.9853 -0.2016 -1.4025 35853TIP3 H264134 10.058 1.768 11.239 0.2685 -0.4178 1.3599 35854TIP3 OH264135 9.150 9.453 0.912 0.5588 0.1028 0.0076 35854TIP3 H164136 9.217 9.385 0.921 1.1843 0.6572 -0.3671 35854TIP3 H264137 9.133 9.458 0.818 2.0013 1.8454 -0.2163 35855TIP3 OH264138 0.570 1.415 3.790 -0.5213 0.0298 0.4982 35855TIP3 H164139 0.545 1.508 3.785 -1.4061 -0.1703 0.9548 35855TIP3 H264140 0.613 1.397 3.707 -0.8849 0.7026 0.1542 35856TIP3 OH264141 7.340 6.279 11.615 -0.0351 0.1839 0.3511 35856TIP3 H164142 7.411 6.342 11.603 -0.3652 0.7612 1.3120 35856TIP3 H264143 7.384 6.198 11.640 0.2688 0.8398 2.1196 35857TIP3 OH264144 4.442 3.508 1.618 -0.4146 0.1599 0.3091 35857TIP3 H164145 4.471 3.579 1.676 -1.6055 -1.5929 3.2355 35857TIP3 H264146 4.350 3.496 1.638 -0.3463 -1.9567 -0.3980 35858TIP3 OH264147 11.214 7.432 13.283 0.2431 0.6819 0.6179 35858TIP3 H164148 11.238 7.491 13.355 0.3357 2.1837 -0.5891 35858TIP3 H264149 11.276 7.454 13.213 1.1270 -1.7808 0.5275 35859TIP3 OH264150 11.399 4.230 2.299 -0.4484 0.8482 0.2645 35859TIP3 H164151 11.362 4.154 2.343 0.0370 -0.7162 -1.8483 35859TIP3 H264152 11.326 4.265 2.248 -0.3361 0.9799 0.1953 35860TIP3 OH264153 7.755 7.850 0.485 -0.1097 -0.4887 0.3701 35860TIP3 H164154 7.716 7.872 0.569 1.4523 0.7705 0.8182 35860TIP3 H264155 7.700 7.895 0.420 -0.6028 -0.4498 0.8099 35861TIP3 OH264156 6.750 7.276 13.180 -0.0227 0.0909 0.3356 35861TIP3 H164157 6.752 7.180 13.171 -3.4550 -0.0930 0.2567 35861TIP3 H264158 6.706 7.292 13.263 0.4894 1.6249 0.3468 35862TIP3 OH264159 1.147 9.718 3.762 0.5940 0.1741 -0.4205 35862TIP3 H164160 1.136 9.680 3.675 0.5682 -0.2142 -0.2504 35862TIP3 H264161 1.061 9.753 3.783 0.0390 -1.4649 0.2498 35863TIP3 OH264162 1.803 9.961 10.288 0.2549 0.2711 0.4212 35863TIP3 H164163 1.750 10.022 10.340 -1.1720 0.1415 -0.8225 35863TIP3 H264164 1.800 9.879 10.338 -0.6794 0.2809 0.3938 35864TIP3 OH264165 3.829 8.410 3.436 0.2019 0.2562 -0.4724 35864TIP3 H164166 3.738 8.422 3.463 0.7728 -0.1974 1.8961 35864TIP3 H264167 3.828 8.332 3.381 -0.8515 0.3451 -0.5913 35865TIP3 OH264168 10.567 3.319 2.129 0.4255 0.4219 -0.0458 35865TIP3 H164169 10.558 3.229 2.096 -0.9198 0.2633 0.6797 35865TIP3 H264170 10.497 3.328 2.193 1.1896 1.6634 0.6594 35866TIP3 OH264171 0.247 1.430 4.789 -0.0188 0.0423 0.2063 35866TIP3 H164172 0.213 1.342 4.774 -1.6089 0.9416 -2.1590 35866TIP3 H264173 0.184 1.470 4.849 -3.3800 1.5738 -3.8571 35867TIP3 OH264174 5.166 8.290 2.843 -0.0745 0.0329 0.2206 35867TIP3 H164175 5.259 8.270 2.855 0.0289 -1.2143 -2.0407 35867TIP3 H264176 5.121 8.222 2.893 0.2700 -0.3921 -0.0249 35868TIP3 OH264177 9.242 5.701 3.440 0.3773 0.5002 0.4549 35868TIP3 H164178 9.206 5.616 3.416 1.8274 0.0194 -0.1621 35868TIP3 H264179 9.284 5.732 3.359 0.5732 1.4206 0.9004 35869TIP3 OH264180 3.913 10.501 0.073 -0.5420 -0.2404 0.0157 35869TIP3 H164181 3.959 10.430 0.029 2.1730 0.8170 0.9398 35869TIP3 H264182 3.840 10.459 0.117 1.4052 -2.6248 1.1870 35870TIP3 OH264183 9.417 2.139 1.105 0.1853 0.2051 0.0984 35870TIP3 H164184 9.399 2.135 1.011 0.2186 0.2800 0.0886 35870TIP3 H264185 9.376 2.221 1.134 -1.4924 -0.7367 0.5123 35871TIP3 OH264186 3.291 7.537 3.240 -0.5974 0.0705 0.1616 35871TIP3 H164187 3.362 7.579 3.288 0.8431 -2.2700 0.1965 35871TIP3 H264188 3.301 7.568 3.150 0.6941 -0.4702 0.1008 35872TIP3 OH264189 2.118 11.421 12.960 -0.0536 -0.0943 0.6059 35872TIP3 H164190 2.211 11.441 12.957 -0.2913 1.2151 -3.1847 35872TIP3 H264191 2.111 11.334 12.920 -0.4583 0.0595 0.3295 35873TIP3 OH264192 6.268 5.016 3.334 0.6649 -0.5962 -0.1088 35873TIP3 H164193 6.334 4.991 3.269 3.2712 1.1368 1.6431 35873TIP3 H264194 6.244 4.934 3.377 -0.7692 -1.7103 -2.7774 35874TIP3 OH264195 8.974 1.343 3.424 0.5370 0.5941 -0.6186 35874TIP3 H164196 8.921 1.420 3.406 -0.0626 0.4343 0.3519 35874TIP3 H264197 9.033 1.370 3.494 0.2556 0.1524 -0.2036 35875TIP3 OH264198 1.504 5.378 11.518 0.2566 0.2110 -0.4068 35875TIP3 H164199 1.425 5.326 11.532 0.5019 -0.1009 -0.1732 35875TIP3 H264200 1.473 5.469 11.523 -0.1786 0.0924 -0.8733 35876TIP3 OH264201 10.041 8.491 10.673 0.2156 -0.6636 -0.5297 35876TIP3 H164202 10.070 8.580 10.696 -0.0931 -1.4084 3.4145 35876TIP3 H264203 9.950 8.501 10.645 -1.1742 0.0588 3.6238 35877TIP3 OH264204 1.120 2.209 2.718 0.4871 0.0737 0.2687 35877TIP3 H164205 1.073 2.258 2.651 -0.2696 -2.8673 -1.5391 35877TIP3 H264206 1.207 2.193 2.680 -0.1246 -2.0649 -0.3122 35878TIP3 OH264207 2.228 3.785 0.560 0.4099 -0.4132 -0.0468 35878TIP3 H164208 2.139 3.785 0.595 0.2583 -2.7958 -0.2736 35878TIP3 H264209 2.282 3.818 0.632 -0.4328 -0.8462 0.8100 35879TIP3 OH264210 6.958 3.130 11.627 -0.0100 0.6129 0.3857 35879TIP3 H164211 6.910 3.192 11.572 1.0839 0.7156 -0.4767 35879TIP3 H264212 6.927 3.149 11.716 -3.0004 -0.6287 -0.2738 35880TIP3 OH264213 1.584 5.021 13.214 -0.6006 -0.3728 -0.0577 35880TIP3 H164214 1.586 5.004 13.308 -0.5632 -0.1585 -0.0190 35880TIP3 H264215 1.512 5.084 13.202 -0.1382 0.1632 -0.0748 35881TIP3 OH264216 4.111 10.285 2.195 0.1297 -0.3651 0.2895 35881TIP3 H164217 4.142 10.236 2.271 -1.3431 0.6219 1.5930 35881TIP3 H264218 4.097 10.219 2.127 0.3017 -1.4466 1.2802 35882TIP3 OH264219 7.153 8.111 1.429 -0.3387 0.2577 0.0215 35882TIP3 H164220 7.082 8.098 1.492 0.9110 1.6728 1.8756 35882TIP3 H264221 7.140 8.200 1.396 -0.4297 -0.1312 -1.0246 35883TIP3 OH264222 5.826 0.362 3.581 0.0988 0.0044 -0.0157 35883TIP3 H164223 5.854 0.352 3.490 -0.4259 -4.2529 0.0702 35883TIP3 H264224 5.907 0.362 3.631 0.3972 -2.5219 -0.3382 35884TIP3 OH264225 0.110 9.586 13.470 0.4814 -0.2145 -0.0973 35884TIP3 H164226 0.043 9.613 13.407 -0.6193 -2.0424 0.2187 35884TIP3 H264227 0.193 9.614 13.431 -0.4040 1.7514 -0.6841 35885TIP3 OH264228 10.064 8.905 5.172 0.2703 0.2381 0.7769 35885TIP3 H164229 10.052 8.851 5.094 2.6386 0.5109 0.1466 35885TIP3 H264230 9.996 8.973 5.165 0.5147 0.3487 -1.1381 35886TIP3 OH264231 4.059 10.766 1.210 0.3140 -0.2156 -0.1350 35886TIP3 H164232 3.995 10.831 1.182 -0.5263 -0.4556 1.1416 35886TIP3 H264233 4.015 10.682 1.197 0.7594 -0.4421 -0.2023 35887TIP3 OH264234 2.965 0.105 1.508 -0.0663 0.2332 0.1522 35887TIP3 H164235 2.993 0.061 1.588 -1.1343 1.9025 1.5166 35887TIP3 H264236 3.027 0.177 1.497 0.1321 -0.0425 -0.5925 35888TIP3 OH264237 6.313 2.288 12.957 -0.4265 0.0544 -0.0292 35888TIP3 H164238 6.249 2.292 12.887 -0.0676 0.1394 -0.3549 35888TIP3 H264239 6.374 2.359 12.939 -1.8011 1.8467 1.8450 35889TIP3 OH264240 5.211 10.754 4.818 -0.4327 -0.3870 -0.1078 35889TIP3 H164241 5.153 10.829 4.831 -0.7168 -0.7622 0.8885 35889TIP3 H264242 5.211 10.740 4.723 -2.0923 -0.4659 -0.1349 35890TIP3 OH264243 11.384 1.427 12.753 0.1531 0.3892 0.0845 35890TIP3 H164244 11.310 1.442 12.812 -0.5259 -2.5334 0.1411 35890TIP3 H264245 11.459 1.417 12.811 0.1422 0.9011 0.1935 35891TIP3 OH264246 4.406 10.352 2.840 0.2939 -0.1504 -0.9056 35891TIP3 H164247 4.382 10.438 2.806 -1.7789 -1.1706 -2.2138 35891TIP3 H264248 4.404 10.294 2.764 -1.0819 -1.8544 0.3429 35892TIP3 OH264249 7.884 9.646 2.889 -0.5134 0.6779 0.7918 35892TIP3 H164250 7.900 9.576 2.953 -0.9140 0.5626 0.7702 35892TIP3 H264251 7.884 9.601 2.804 -0.1510 0.8030 0.7264 35893TIP3 OH264252 3.938 1.644 12.346 -0.1952 -0.1258 0.3398 35893TIP3 H164253 3.927 1.691 12.429 -1.7161 1.1982 -0.5326 35893TIP3 H264254 3.913 1.708 12.280 -1.5374 -1.9176 -0.9880 35894TIP3 OH264255 1.613 8.324 3.143 -0.7104 0.1221 0.0213 35894TIP3 H164256 1.573 8.407 3.118 -3.0667 -0.3829 1.8131 35894TIP3 H264257 1.551 8.257 3.114 0.3787 -0.9292 0.0330 35895TIP3 OH264258 4.080 5.037 3.443 0.2864 0.2358 -0.2182 35895TIP3 H164259 4.048 5.094 3.513 -0.6355 0.5708 -0.8972 35895TIP3 H264260 4.127 4.968 3.489 -0.8205 0.1116 0.7806 35896TIP3 OH264261 1.507 2.216 12.687 -0.1093 -0.7100 0.4965 35896TIP3 H164262 1.538 2.140 12.638 -1.6034 -2.0905 1.5973 35896TIP3 H264263 1.420 2.191 12.717 -0.4647 1.2843 1.2583 35897TIP3 OH264264 2.716 0.665 3.894 -0.1877 -0.1078 -0.8481 35897TIP3 H164265 2.659 0.602 3.939 1.4794 -0.8279 0.3867 35897TIP3 H264266 2.792 0.672 3.951 0.6468 1.3802 -2.0780 35898TIP3 OH264267 2.106 3.733 11.869 -0.4291 -0.0489 0.0092 35898TIP3 H164268 2.025 3.681 11.861 0.6640 -2.2738 1.9974 35898TIP3 H264269 2.104 3.792 11.794 -2.0370 -2.6990 -2.2616 35899TIP3 OH264270 8.341 7.373 9.599 -0.6765 -0.7360 -0.8552 35899TIP3 H164271 8.300 7.455 9.571 -1.3625 -0.2942 1.2284 35899TIP3 H264272 8.434 7.384 9.579 -0.4977 1.2269 0.7443 35900TIP3 OH264273 8.779 11.314 2.150 0.0451 -0.5305 0.1866 35900TIP3 H164274 8.862 11.296 2.193 -0.3651 0.1292 1.2831 35900TIP3 H264275 8.741 11.228 2.135 0.7227 -0.8181 0.0600 35901TIP3 OH264276 9.991 6.692 1.194 -0.1759 -0.0470 -0.1441 35901TIP3 H164277 9.971 6.651 1.109 1.3007 -0.0899 -0.4957 35901TIP3 H264278 9.952 6.633 1.258 -0.6895 -0.3983 -0.7573 35902TIP3 OH264279 9.720 11.535 8.668 0.2634 -0.0055 0.0239 35902TIP3 H164280 9.794 11.580 8.626 1.2710 -0.2299 1.4947 35902TIP3 H264281 9.678 11.486 8.597 0.0052 2.0645 -1.3415 35903TIP3 OH264282 6.141 9.134 3.562 -0.3919 -0.1009 0.0388 35903TIP3 H164283 6.138 9.070 3.634 0.7473 1.8676 1.9399 35903TIP3 H264284 6.211 9.101 3.504 0.0231 -0.7128 0.8588 35904TIP3 OH264285 0.542 11.257 0.129 -0.4514 -0.2702 0.4897 35904TIP3 H164286 0.551 11.280 0.037 3.1348 -0.9770 0.5346 35904TIP3 H264287 0.574 11.333 0.177 0.1003 -0.8232 1.0277 35905TIP3 OH264288 10.303 2.555 2.347 -0.4754 0.2449 0.2944 35905TIP3 H164289 10.336 2.620 2.410 0.8876 -1.4994 1.4846 35905TIP3 H264290 10.355 2.571 2.268 -0.6018 0.9964 0.3516 35906TIP3 OH264291 2.909 6.056 1.137 -0.3034 -0.1095 -0.3863 35906TIP3 H164292 2.897 6.055 1.232 -2.0967 0.6265 -0.5593 35906TIP3 H264293 2.977 6.122 1.122 -0.9473 0.7362 0.3206 35907TIP3 OH264294 5.388 2.207 4.324 0.4187 0.7161 -0.1502 35907TIP3 H164295 5.463 2.187 4.380 1.9559 5.0448 -0.3488 35907TIP3 H264296 5.316 2.223 4.385 0.6960 0.4270 0.2618 35908TIP3 OH264297 10.349 0.771 10.971 -0.2993 0.1159 -0.5836 35908TIP3 H164298 10.317 0.835 11.035 0.1233 -0.8588 0.6502 35908TIP3 H264299 10.300 0.790 10.891 -1.2034 1.0566 0.1655 35909TIP3 OH264300 5.195 1.008 3.126 0.2156 -0.3662 0.0696 35909TIP3 H164301 5.143 1.064 3.069 -2.3731 -2.6227 0.0201 35909TIP3 H264302 5.269 0.981 3.072 0.1682 0.9721 -0.7037 35910TIP3 OH264303 8.978 3.792 0.104 0.7272 -0.9322 0.2593 35910TIP3 H164304 9.029 3.797 0.024 1.4630 -4.0896 0.4018 35910TIP3 H264305 8.899 3.743 0.080 -0.5904 0.7899 0.8345 35911TIP3 OH264306 3.001 8.756 2.804 -0.4477 -0.1645 0.2503 35911TIP3 H164307 3.090 8.782 2.780 -0.7568 -0.1366 -0.9276 35911TIP3 H264308 2.951 8.838 2.801 -0.4418 -0.1135 1.3050 35912TIP3 OH264309 10.636 7.977 11.627 -0.3644 0.1023 0.1867 35912TIP3 H164310 10.549 7.985 11.589 0.6762 -0.0382 -2.4478 35912TIP3 H264311 10.689 8.042 11.580 1.0950 -0.2397 1.2720 35913TIP3 OH264312 1.982 2.500 3.330 -0.5251 0.5760 -0.1858 35913TIP3 H164313 1.985 2.523 3.423 -0.8442 0.8461 -0.2414 35913TIP3 H264314 2.072 2.513 3.299 0.1228 -1.6244 0.5771 35914TIP3 OH264315 5.958 8.278 4.284 -0.2232 -0.0200 0.2096 35914TIP3 H164316 5.903 8.231 4.347 -2.8253 0.9561 -1.1926 35914TIP3 H264317 5.910 8.359 4.267 1.3241 0.5740 -1.6436 35915TIP3 OH264318 7.574 4.275 12.974 -0.4311 -0.3913 -0.1546 35915TIP3 H164319 7.633 4.266 12.900 -0.8210 -1.0831 -0.3866 35915TIP3 H264320 7.507 4.208 12.960 -1.4867 0.6142 -0.0937 35916TIP3 OH264321 5.673 7.340 4.497 -0.3909 0.8692 0.2175 35916TIP3 H164322 5.605 7.407 4.497 -1.0953 0.1705 -0.6218 35916TIP3 H264323 5.736 7.370 4.563 -0.9758 2.0570 0.2616 35917TIP3 OH264324 1.055 7.555 13.044 -0.0994 -0.3682 -0.2263 35917TIP3 H164325 1.077 7.608 12.967 -0.3984 0.2174 0.0835 35917TIP3 H264326 1.112 7.588 13.113 -0.5511 -0.1836 0.0673 35918TIP3 OH264327 8.689 7.274 13.276 -0.3050 0.1288 -0.4633 35918TIP3 H164328 8.682 7.262 13.370 -1.2646 -0.7552 -0.6229 35918TIP3 H264329 8.748 7.348 13.265 2.0126 -1.4235 0.7811 35919TIP3 OH264330 10.198 1.573 4.932 0.5279 -0.1774 0.0616 35919TIP3 H164331 10.196 1.478 4.926 1.5979 -0.2129 0.0946 35919TIP3 H264332 10.131 1.594 4.997 1.2618 -1.0125 1.1310 35920TIP3 OH264333 5.635 3.341 13.559 0.6865 -0.0382 0.3123 35920TIP3 H164334 5.600 3.285 13.490 -1.4250 -0.1716 1.4003 35920TIP3 H264335 5.600 3.428 13.541 -0.1860 -0.1473 1.3759 35921TIP3 OH264336 1.514 10.414 3.766 -0.1423 0.1087 0.1398 35921TIP3 H164337 1.425 10.445 3.755 -0.5956 -1.1937 -0.0188 35921TIP3 H264338 1.537 10.437 3.856 -1.4303 -1.4187 0.9082 35922TIP3 OH264339 3.921 1.923 4.538 0.0299 -0.0255 -0.2693 35922TIP3 H164340 3.982 1.853 4.513 0.2915 -0.1716 0.7158 35922TIP3 H264341 3.903 1.906 4.630 1.5232 2.2474 0.5309 35923TIP3 OH264342 8.049 11.575 5.490 0.5461 0.8347 0.1417 35923TIP3 H164343 7.991 11.650 5.475 0.4558 0.5567 -1.0063 35923TIP3 H264344 8.011 11.505 5.436 1.2353 0.2759 0.3681 35924TIP3 OH264345 8.412 10.692 4.538 -0.4420 0.4090 0.5178 35924TIP3 H164346 8.317 10.682 4.545 -0.3819 0.5761 2.0954 35924TIP3 H264347 8.447 10.608 4.568 -0.0989 0.7987 1.2597 35925TIP3 OH264348 7.833 9.240 3.465 -0.3390 -0.6297 0.2339 35925TIP3 H164349 7.847 9.147 3.484 -0.9329 -0.6439 0.6329 35925TIP3 H264350 7.812 9.242 3.371 -1.8793 -1.0982 0.5388 35926TIP3 OH264351 0.478 5.964 0.643 -0.0515 -0.0045 -0.6316 35926TIP3 H164352 0.387 5.996 0.643 -0.4591 -1.0951 -0.7886 35926TIP3 H264353 0.520 6.013 0.714 -1.0740 -0.2711 0.2031 35927TIP3 OH264354 10.215 6.740 13.072 0.0550 -0.1212 -0.5497 35927TIP3 H164355 10.239 6.770 12.984 0.4268 0.7451 -0.1685 35927TIP3 H264356 10.166 6.813 13.109 0.8537 -0.0270 0.3550 35928TIP3 OH264357 7.259 2.666 8.928 0.1147 0.6194 0.0022 35928TIP3 H164358 7.256 2.761 8.918 -3.1391 0.5779 -0.3916 35928TIP3 H264359 7.259 2.632 8.839 -2.8217 0.3539 -0.0128 35929TIP3 OH264360 7.143 10.144 0.719 0.2127 0.6416 0.3891 35929TIP3 H164361 7.233 10.128 0.749 -0.0278 1.5597 1.6421 35929TIP3 H264362 7.154 10.196 0.639 0.7828 1.6259 1.0889 35930TIP3 OH264363 6.085 0.533 0.294 0.1976 -0.5056 0.2289 35930TIP3 H164364 6.020 0.466 0.275 -0.9911 0.1953 1.6172 35930TIP3 H264365 6.055 0.610 0.246 -0.5392 0.0676 1.5273 35931TIP3 OH264366 5.786 7.102 4.786 0.0400 0.0233 -0.6627 35931TIP3 H164367 5.867 7.072 4.827 -0.2842 -0.2162 -0.1900 35931TIP3 H264368 5.724 7.111 4.858 -1.2454 -2.7021 -1.3015 35932TIP3 OH264369 4.117 6.653 3.649 0.9117 0.1818 0.1571 35932TIP3 H164370 4.180 6.588 3.616 0.7454 -0.6342 1.3750 35932TIP3 H264371 4.158 6.737 3.632 1.5625 -0.2789 -0.6143 35933TIP3 OH264372 11.351 3.541 2.357 -0.0005 -0.2899 -0.3593 35933TIP3 H164373 11.365 3.481 2.430 -1.9682 -0.1907 0.1623 35933TIP3 H264374 11.319 3.485 2.286 0.1875 -0.1462 -0.5581 35934TIP3 OH264375 5.224 4.071 0.638 -0.1067 -0.0998 -0.1443 35934TIP3 H164376 5.296 4.099 0.583 -1.4327 -0.1197 -1.9934 35934TIP3 H264377 5.186 4.152 0.672 -1.0270 0.1486 -1.6470 35935TIP3 OH264378 7.129 9.019 2.379 -0.5529 -0.2350 -0.2305 35935TIP3 H164379 7.213 9.031 2.335 -2.1599 0.9233 -3.3430 35935TIP3 H264380 7.133 8.931 2.416 1.6090 -0.6099 -1.2217 35936TIP3 OH264381 10.145 9.022 8.945 0.2490 -0.3250 -0.2569 35936TIP3 H164382 10.057 9.012 8.909 0.3856 -1.4983 -0.3125 35936TIP3 H264383 10.165 9.115 8.934 -2.2671 0.7520 2.8272 35937TIP3 OH264384 1.146 4.844 0.639 0.3891 0.0544 -0.5361 35937TIP3 H164385 1.146 4.934 0.671 -0.1795 0.2044 -0.9304 35937TIP3 H264386 1.072 4.841 0.578 -0.9214 -1.2356 1.0387 35938TIP3 OH264387 1.334 7.414 9.282 0.1375 0.4988 0.0472 35938TIP3 H164388 1.308 7.322 9.290 -0.1099 0.5779 0.1778 35938TIP3 H264389 1.293 7.444 9.201 -0.4903 0.7240 0.4438 35939TIP3 OH264390 3.507 10.664 4.201 -0.3315 0.1814 -0.2691 35939TIP3 H164391 3.476 10.592 4.256 -0.7627 0.2795 -0.3829 35939TIP3 H264392 3.437 10.678 4.137 -0.7955 1.5071 0.4993 35940TIP3 OH264393 -0.005 9.467 1.843 0.2581 0.1018 0.0314 35940TIP3 H164394 0.016 9.377 1.816 1.4729 0.6263 -0.8252 35940TIP3 H264395 0.005 9.465 1.938 -0.6269 -0.8827 0.1320 35941TIP3 OH264396 4.747 2.585 0.897 -0.2850 -0.4883 -0.2685 35941TIP3 H164397 4.795 2.662 0.868 -0.8766 -0.5555 -1.4530 35941TIP3 H264398 4.656 2.614 0.906 -0.4234 -0.9259 -0.2311 35942TIP3 OH264399 8.906 3.300 2.933 -0.2023 -0.1611 -0.0315 35942TIP3 H164400 8.905 3.357 2.856 0.2025 0.6375 0.5449 35942TIP3 H264401 8.992 3.257 2.930 -0.8521 -1.4762 -0.9692 35943TIP3 OH264402 11.465 7.645 4.680 -0.2873 -0.3438 0.2186 35943TIP3 H164403 11.451 7.690 4.763 0.0379 -0.9503 0.6172 35943TIP3 H264404 11.445 7.553 4.700 -1.9904 -0.2454 -0.8369 35944TIP3 OH264405 10.892 6.441 2.624 -0.0037 -0.3800 0.0870 35944TIP3 H164406 10.916 6.417 2.714 1.0708 0.4276 0.0330 35944TIP3 H264407 10.801 6.470 2.631 -0.8723 -2.9413 0.4042 35945TIP3 OH264408 7.132 2.995 3.521 -0.2921 -0.3756 0.2022 35945TIP3 H164409 7.174 3.031 3.442 4.3663 -0.6022 2.2278 35945TIP3 H264410 7.102 3.073 3.569 -1.3203 -0.1184 -0.8067 35946TIP3 OH264411 0.410 10.647 12.851 -0.8940 0.0245 -0.2867 35946TIP3 H164412 0.449 10.730 12.878 1.4484 -0.8448 -0.7719 35946TIP3 H264413 0.366 10.667 12.769 1.1657 0.5078 -1.3537 35947TIP3 OH264414 10.066 8.453 2.471 0.2816 0.1109 0.1563 35947TIP3 H164415 10.105 8.540 2.461 0.5823 -0.2628 -2.5481 35947TIP3 H264416 9.973 8.466 2.451 0.6173 -0.4179 -1.9178 35948TIP3 OH264417 6.343 0.862 13.329 0.4258 -1.0056 -0.7007 35948TIP3 H164418 6.319 0.954 13.323 0.4962 -1.0153 -1.2063 35948TIP3 H264419 6.423 0.860 13.381 -0.1648 -0.8880 0.2370 35949TIP3 OH264420 7.696 2.377 2.848 0.5093 0.7589 0.2447 35949TIP3 H164421 7.776 2.325 2.845 0.3603 0.4612 1.1593 35949TIP3 H264422 7.700 2.423 2.931 0.0869 1.3335 -0.0417 35950TIP3 OH264423 0.273 0.095 0.565 0.0928 -0.1216 -0.1722 35950TIP3 H164424 0.300 0.038 0.493 1.5811 -0.3903 0.5541 35950TIP3 H264425 0.261 0.036 0.640 -1.0308 0.2047 -0.0758 35951TIP3 OH264426 10.492 9.403 2.831 -0.2461 -0.0078 0.4283 35951TIP3 H164427 10.484 9.357 2.747 1.4167 1.0866 -0.3833 35951TIP3 H264428 10.569 9.364 2.872 -0.0853 0.5930 0.6958 35952TIP3 OH264429 11.327 3.285 3.329 -0.9859 0.0957 -0.1586 35952TIP3 H164430 11.300 3.370 3.365 0.5832 2.0501 -3.1810 35952TIP3 H264431 11.406 3.263 3.378 -2.0391 -0.3085 1.4524 35953TIP3 OH264432 10.180 10.511 1.248 -0.1396 -0.4726 -0.3390 35953TIP3 H164433 10.146 10.506 1.159 0.2397 0.5438 -0.5567 35953TIP3 H264434 10.210 10.602 1.257 1.2447 -0.9722 0.3031 35954TIP3 OH264435 1.007 0.006 0.995 0.0247 -0.1832 -0.1375 35954TIP3 H164436 0.922 0.049 0.987 0.4293 0.6680 0.0426 35954TIP3 H264437 1.022 -0.002 1.089 0.2459 -0.1104 -0.1641 35955TIP3 OH264438 7.442 9.987 4.183 0.0122 -0.4125 0.1265 35955TIP3 H164439 7.445 9.895 4.212 2.1580 -0.1260 1.0000 35955TIP3 H264440 7.350 10.011 4.191 -0.4746 -2.2597 0.6535 35956TIP3 OH264441 9.917 8.850 9.479 -0.6764 0.2001 -0.3805 35956TIP3 H164442 9.858 8.922 9.457 -2.2459 -0.0929 2.3461 35956TIP3 H264443 9.934 8.861 9.573 0.0242 -2.2576 -0.1475 35957TIP3 OH264444 9.706 4.125 5.121 0.5034 -0.3308 0.4297 35957TIP3 H164445 9.707 4.220 5.106 -0.4999 -0.4464 -0.4308 35957TIP3 H264446 9.799 4.102 5.131 0.9393 0.4267 -1.4028 35958TIP3 OH264447 1.891 2.195 4.601 0.3863 0.5065 0.0742 35958TIP3 H164448 1.911 2.288 4.585 2.5655 0.0605 -0.1006 35958TIP3 H264449 1.845 2.195 4.685 0.9181 1.6904 0.3934 35959TIP3 OH264450 2.239 5.009 13.599 -0.2565 0.5707 0.0278 35959TIP3 H164451 2.158 5.059 13.610 -0.1248 0.4603 1.6690 35959TIP3 H264452 2.223 4.954 13.522 -0.6725 2.5819 -1.4143 35960TIP3 OH264453 5.391 2.370 2.135 -0.6384 -0.0747 0.0760 35960TIP3 H164454 5.356 2.421 2.208 -0.0945 0.5305 -0.0881 35960TIP3 H264455 5.444 2.431 2.085 1.0409 -1.0751 0.5635 35961TIP3 OH264456 10.532 2.705 2.559 0.1142 -0.3130 0.0234 35961TIP3 H164457 10.489 2.788 2.538 -2.2722 -1.2321 0.9044 35961TIP3 H264458 10.578 2.681 2.478 0.4555 1.5907 -0.3971 35962TIP3 OH264459 4.817 1.056 11.085 -0.4414 -0.1259 -0.7574 35962TIP3 H164460 4.841 0.985 11.145 0.6840 0.5299 -0.3993 35962TIP3 H264461 4.887 1.058 11.020 0.0712 1.2647 -0.2072 35963TIP3 OH264462 9.778 3.723 10.209 -0.4410 -0.2914 -0.0497 35963TIP3 H164463 9.713 3.696 10.274 -1.1909 0.8438 -0.2925 35963TIP3 H264464 9.753 3.675 10.130 -0.9855 0.1153 -0.1335 35964TIP3 OH264465 9.318 1.089 4.630 -0.3291 0.0882 -0.7463 35964TIP3 H164466 9.398 1.125 4.591 -0.2313 -0.7937 -1.3632 35964TIP3 H264467 9.307 1.139 4.711 2.2364 -1.3888 0.6359 35965TIP3 OH264468 10.333 9.920 3.427 0.0781 0.1809 -0.2907 35965TIP3 H164469 10.408 9.899 3.370 0.4012 -0.0320 0.2062 35965TIP3 H264470 10.289 9.836 3.440 -0.6403 0.4117 -1.1150 35966TIP3 OH264471 11.237 4.054 1.881 -0.0373 0.2977 -0.1214 35966TIP3 H164472 11.191 4.040 1.798 -2.1922 0.1990 1.0434 35966TIP3 H264473 11.168 4.070 1.945 1.5171 -0.6488 1.8865 35967TIP3 OH264474 10.556 5.408 13.099 0.1668 0.1395 0.0464 35967TIP3 H164475 10.514 5.385 13.182 -0.6094 -0.1636 -0.4148 35967TIP3 H264476 10.492 5.382 13.032 0.1009 1.8226 -0.5841 35968TIP3 OH264477 5.221 9.979 13.408 -0.0490 0.3859 -0.1798 35968TIP3 H164478 5.134 9.992 13.372 -0.5053 0.8214 1.0344 35968TIP3 H264479 5.241 10.061 13.453 0.6652 0.0100 0.2066 35969TIP3 OH264480 3.430 8.533 2.896 0.3697 0.1718 0.1350 35969TIP3 H164481 3.339 8.508 2.916 0.9670 -0.8523 1.7930 35969TIP3 H264482 3.432 8.541 2.801 -1.1710 -0.9703 -0.0426 35970TIP3 OH264483 10.438 10.004 3.957 0.1875 0.4073 -0.5663 35970TIP3 H164484 10.415 9.978 3.868 0.5595 1.0819 -0.8703 35970TIP3 H264485 10.363 9.978 4.010 0.8376 -1.9913 -0.6896 35971TIP3 OH264486 1.505 1.464 3.984 -0.1964 0.0176 0.2261 35971TIP3 H164487 1.575 1.513 4.029 -1.4241 2.4053 -0.2695 35971TIP3 H264488 1.429 1.475 4.041 -0.5160 -1.4535 0.1156 35972TIP3 OH264489 11.038 2.415 13.175 -0.5240 0.2957 0.5064 35972TIP3 H164490 11.024 2.373 13.090 2.0950 1.6019 -0.7224 35972TIP3 H264491 11.133 2.411 13.187 -0.4161 3.3875 1.5519 35973TIP3 OH264492 1.182 3.024 0.324 -0.4521 -0.1035 0.5760 35973TIP3 H164493 1.250 2.973 0.369 0.0682 0.3936 0.3620 35973TIP3 H264494 1.136 3.069 0.394 1.7904 2.4740 0.5616 35974TIP3 OH264495 5.408 9.342 1.596 -0.0564 0.2433 -0.2182 35974TIP3 H164496 5.464 9.282 1.645 0.0642 1.6541 1.4726 35974TIP3 H264497 5.443 9.429 1.615 -2.2327 1.1122 0.1486 35975TIP3 OH264498 9.201 10.339 4.152 -0.3532 -0.1335 -0.2120 35975TIP3 H164499 9.294 10.350 4.133 -1.0734 5.3498 -2.5207 35975TIP3 H264500 9.187 10.390 4.232 -1.6802 2.3797 -1.8872 35976TIP3 OH264501 6.732 5.042 2.284 -0.3222 0.2569 0.1634 35976TIP3 H164502 6.778 4.971 2.238 -1.6003 -0.0053 -0.7594 35976TIP3 H264503 6.801 5.085 2.336 0.6694 -1.0212 -0.0373 35977TIP3 OH264504 0.117 1.157 9.823 0.4585 0.1619 -0.3365 35977TIP3 H164505 0.174 1.091 9.863 0.6636 -0.1480 -1.1166 35977TIP3 H264506 0.170 1.237 9.825 -0.3613 0.7354 2.0281 35978TIP3 OH264507 7.194 5.834 0.868 -0.4490 0.0769 0.2231 35978TIP3 H164508 7.286 5.818 0.890 0.2438 0.0571 -2.3922 35978TIP3 H264509 7.175 5.772 0.798 -2.5517 -0.0375 0.8278 35979TIP3 OH264510 1.874 10.574 3.822 0.2622 0.3949 -0.2004 35979TIP3 H164511 1.960 10.590 3.784 0.3547 0.2185 -0.0675 35979TIP3 H264512 1.862 10.479 3.815 1.1882 0.0489 2.0968 35980TIP3 OH264513 6.351 11.405 13.044 -0.4146 0.5347 0.0206 35980TIP3 H164514 6.407 11.336 13.081 -0.5702 1.3356 1.9065 35980TIP3 H264515 6.384 11.418 12.955 -1.1943 -2.7822 -0.8799 35981TIP3 OH264516 2.420 3.863 4.780 -0.7055 -0.3633 -0.0383 35981TIP3 H164517 2.436 3.900 4.867 -1.8250 -2.3843 1.0905 35981TIP3 H264518 2.325 3.856 4.774 -0.6773 0.2409 -1.6880 35982TIP3 OH264519 5.090 0.179 4.604 -0.4161 0.5733 -0.8496 35982TIP3 H164520 5.103 0.100 4.657 -0.0674 1.6203 0.7104 35982TIP3 H264521 5.001 0.209 4.627 0.1632 1.6698 0.0863 35983TIP3 OH264522 9.517 11.004 4.691 -0.6477 0.3055 -0.6069 35983TIP3 H164523 9.557 10.928 4.650 1.7713 0.9754 0.3457 35983TIP3 H264524 9.588 11.067 4.701 -1.7682 1.3296 1.8154 35984TIP3 OH264525 9.108 5.558 9.203 -0.7226 -0.2973 -0.5783 35984TIP3 H164526 9.159 5.616 9.259 -0.3814 -1.5397 0.4433 35984TIP3 H264527 9.019 5.593 9.207 -0.7382 -0.4406 0.8740 35985TIP3 OH264528 7.735 5.338 2.564 0.2366 -0.2486 -0.0501 35985TIP3 H164529 7.732 5.244 2.582 -0.7453 -0.6168 -1.9380 35985TIP3 H264530 7.658 5.374 2.610 0.2326 -0.4718 0.1177 35986TIP3 OH264531 0.770 9.361 2.110 -0.2130 0.2950 -0.0136 35986TIP3 H164532 0.822 9.370 2.189 1.0218 0.7115 -0.8406 35986TIP3 H264533 0.785 9.442 2.061 1.4085 -1.0894 -1.9860 35987TIP3 OH264534 0.821 10.303 3.204 0.0678 0.3805 -0.1160 35987TIP3 H164535 0.851 10.393 3.220 0.0486 0.0913 1.7746 35987TIP3 H264536 0.738 10.297 3.251 -1.2091 0.0846 -2.3013 35988TIP3 OH264537 10.646 3.472 11.005 -0.1445 0.0332 0.0045 35988TIP3 H164538 10.650 3.549 11.062 0.4214 0.5333 -0.6842 35988TIP3 H264539 10.552 3.453 10.997 -0.3290 1.0401 -0.3253 35989TIP3 OH264540 7.436 8.868 12.348 -0.1091 0.3071 0.0429 35989TIP3 H164541 7.425 8.823 12.431 -1.0008 -0.6845 -0.5975 35989TIP3 H264542 7.373 8.940 12.350 0.9851 1.2830 0.8637 35990TIP3 OH264543 9.336 1.379 4.515 0.6113 -0.0097 0.0734 35990TIP3 H164544 9.269 1.414 4.574 -0.2804 0.2397 -1.0445 35990TIP3 H264545 9.289 1.363 4.433 1.8419 -0.2484 -0.6052 35991TIP3 OH264546 0.049 11.454 0.929 0.5165 0.0746 0.3102 35991TIP3 H164547 0.011 11.367 0.930 -0.5814 0.5227 -0.6828 35991TIP3 H264548 0.009 11.499 1.004 0.5100 -0.0283 0.3679 35992TIP3 OH264549 2.709 7.598 2.595 -0.3209 0.3606 0.0622 35992TIP3 H164550 2.653 7.601 2.673 -0.5593 -2.1769 0.0747 35992TIP3 H264551 2.649 7.579 2.523 -0.1057 2.7177 -0.8378 35993TIP3 OH264552 11.093 10.574 11.696 -0.1749 -0.1455 -0.0148 35993TIP3 H164553 11.032 10.638 11.731 -0.3414 0.0217 -0.6045 35993TIP3 H264554 11.046 10.491 11.700 -0.2396 -0.1063 0.0338 35994TIP3 OH264555 9.325 3.194 11.912 -0.4218 -0.6970 0.3398 35994TIP3 H164556 9.387 3.237 11.853 0.3670 -3.2280 -0.8445 35994TIP3 H264557 9.286 3.265 11.963 1.6680 1.2193 -0.5746 35995TIP3 OH264558 2.412 11.045 3.266 0.5513 -0.1763 0.1434 35995TIP3 H164559 2.403 11.025 3.359 -1.8026 -1.1194 -0.2139 35995TIP3 H264560 2.442 10.963 3.227 0.7891 -0.0077 -0.0299 35996TIP3 OH264561 11.264 10.151 4.068 0.2009 0.5863 -0.1801 35996TIP3 H164562 11.257 10.234 4.021 -0.4023 0.9101 0.4575 35996TIP3 H264563 11.329 10.167 4.136 1.4698 -0.0447 -1.2114 35997TIP3 OH264564 11.161 5.757 1.070 0.0842 0.1772 0.6602 35997TIP3 H164565 11.192 5.743 0.980 0.5440 -0.2815 0.8900 35997TIP3 H264566 11.232 5.726 1.126 0.2671 1.4913 1.1992 35998TIP3 OH264567 1.915 3.938 2.947 0.1245 0.3077 0.3127 35998TIP3 H164568 1.948 3.998 2.880 1.3360 -0.2201 0.4101 35998TIP3 H264569 1.933 3.982 3.030 1.1386 -0.2384 0.3895 35999TIP3 OH264570 5.340 3.374 4.319 0.2714 -0.2420 -0.3567 35999TIP3 H164571 5.351 3.318 4.396 -2.7687 -1.2796 -0.5646 35999TIP3 H264572 5.253 3.413 4.330 1.1742 2.3908 -1.5812 36000TIP3 OH264573 10.353 10.356 11.936 -0.3902 0.8642 -0.0052 36000TIP3 H164574 10.374 10.436 11.985 2.8395 0.1356 -0.0083 36000TIP3 H264575 10.412 10.358 11.861 -2.0348 -0.3478 -1.4205 36001TIP3 OH264576 6.937 1.012 4.763 -0.4040 -0.2479 0.1397 36001TIP3 H164577 6.936 1.093 4.814 -1.1279 0.2519 -0.6404 36001TIP3 H264578 6.996 0.954 4.811 -0.5605 0.4308 1.1841 36002TIP3 OH264579 7.725 1.310 2.146 0.0254 -0.4050 -0.0352 36002TIP3 H164580 7.728 1.271 2.059 -1.4568 0.6245 -0.5895 36002TIP3 H264581 7.653 1.265 2.190 -0.1652 0.0642 0.1401 36003TIP3 OH264582 0.506 8.780 2.382 0.2385 -0.0060 0.3040 36003TIP3 H164583 0.576 8.767 2.318 -0.3789 -2.0868 -0.0432 36003TIP3 H264584 0.539 8.737 2.462 -0.2468 -0.1440 0.4298 36004TIP3 OH264585 1.377 9.825 3.865 -0.0461 0.4837 -0.1785 36004TIP3 H164586 1.300 9.783 3.826 -0.3240 -0.0100 0.8460 36004TIP3 H264587 1.418 9.872 3.793 -1.2534 0.6773 -0.7711 36005TIP3 OH264588 4.049 4.063 11.815 -0.2660 0.7152 0.1824 36005TIP3 H164589 4.018 4.148 11.783 1.5167 1.9719 1.5342 36005TIP3 H264590 4.001 4.049 11.896 -1.5027 -0.2410 -0.6919 36006TIP3 OH264591 3.715 5.767 0.693 -0.2467 -0.6594 -0.7654 36006TIP3 H164592 3.770 5.730 0.762 -0.5258 1.2718 0.5437 36006TIP3 H264593 3.759 5.743 0.612 -0.0472 -3.2065 0.0135 36007TIP3 OH264594 2.954 1.328 1.666 0.0839 0.1356 0.1378 36007TIP3 H164595 3.033 1.370 1.699 -0.0380 0.5201 -0.0609 36007TIP3 H264596 2.913 1.291 1.744 1.4873 -1.8337 0.0134 36008TIP3 OH264597 3.697 6.152 1.852 -0.0942 0.3094 -0.0204 36008TIP3 H164598 3.664 6.171 1.940 -2.8027 -1.0353 -0.6677 36008TIP3 H264599 3.765 6.086 1.866 -1.2676 -0.7187 0.9843 36009TIP3 OH264600 10.597 10.264 4.287 0.2482 -0.1496 -0.5650 36009TIP3 H164601 10.594 10.359 4.297 -0.3308 -0.2265 0.0643 36009TIP3 H264602 10.651 10.234 4.360 -1.0882 -0.4368 0.3441 36010TIP3 OH264603 7.380 10.618 13.111 -0.1474 0.5282 -0.0712 36010TIP3 H164604 7.326 10.541 13.129 -1.4492 1.5409 0.5956 36010TIP3 H264605 7.465 10.598 13.151 -0.7060 -0.2592 0.7509 36011TIP3 OH264606 0.481 0.431 12.916 0.1026 -0.0011 -0.2408 36011TIP3 H164607 0.576 0.419 12.928 0.2568 -1.4654 -2.3399 36011TIP3 H264608 0.446 0.342 12.913 -1.3654 0.5262 0.4099 36012TIP3 OH264609 9.936 6.580 3.621 -0.6255 0.1335 -0.4945 36012TIP3 H164610 10.022 6.539 3.615 -0.5685 0.2133 -0.2564 36012TIP3 H264611 9.949 6.657 3.677 -1.1656 -0.7609 0.9158 36013TIP3 OH264612 1.512 1.629 5.203 -0.2247 0.2564 0.5609 36013TIP3 H164613 1.454 1.666 5.269 -0.9750 -1.2075 0.7691 36013TIP3 H264614 1.535 1.542 5.237 -1.5509 -1.0299 -1.5947 36014TIP3 OH264615 8.350 3.719 3.839 0.4435 0.5395 -0.0287 36014TIP3 H164616 8.352 3.808 3.873 -0.2025 -0.3928 2.6819 36014TIP3 H264617 8.419 3.673 3.887 -0.9167 -1.0058 0.5429 36015TIP3 OH264618 11.446 9.756 11.932 -0.0120 -0.0252 -0.0671 36015TIP3 H164619 11.438 9.847 11.961 -1.6295 -0.1953 0.0818 36015TIP3 H264620 11.465 9.762 11.838 1.8113 0.4644 0.2890 36016TIP3 OH264621 2.030 3.810 10.138 0.2641 -0.3505 -0.1058 36016TIP3 H164622 1.997 3.720 10.140 -0.7474 -0.0224 -0.8648 36016TIP3 H264623 1.953 3.864 10.154 0.5772 0.4204 -1.0976 36017TIP3 OH264624 11.454 9.396 9.982 0.1940 -0.4986 0.2485 36017TIP3 H164625 11.546 9.376 9.968 0.1018 -1.2474 0.6600 36017TIP3 H264626 11.407 9.338 9.921 0.0133 0.2906 -0.3750 36018TIP3 OH264627 7.260 0.245 3.968 -0.0920 -0.3197 -0.8507 36018TIP3 H164628 7.183 0.269 4.020 -1.1993 0.4801 -2.7915 36018TIP3 H264629 7.251 0.150 3.957 -1.3763 -0.1170 -1.8639 36019TIP3 OH264630 2.644 8.180 3.976 -0.1292 0.2797 -0.0224 36019TIP3 H164631 2.571 8.119 3.982 0.0903 0.0742 0.6993 36019TIP3 H264632 2.620 8.252 4.035 0.1482 0.3119 0.0525 36020TIP3 OH264633 1.713 6.424 0.973 0.8973 0.2396 -0.0858 36020TIP3 H164634 1.762 6.502 0.998 0.0611 -0.5630 5.1834 36020TIP3 H264635 1.624 6.456 0.955 0.7302 0.6405 1.3477 36021TIP3 OH264636 5.565 9.228 1.008 0.3477 0.4094 0.4592 36021TIP3 H164637 5.560 9.161 1.076 3.3417 -1.4079 -0.8878 36021TIP3 H264638 5.489 9.212 0.952 0.2471 -0.9707 0.9629 36022TIP3 OH264639 6.155 10.064 1.890 0.4048 0.3075 0.2063 36022TIP3 H164640 6.186 10.124 1.823 0.4853 0.6076 0.5103 36022TIP3 H264641 6.113 10.120 1.956 -1.8830 -0.1510 -0.7404 36023TIP3 OH264642 1.747 2.534 9.130 0.4691 -0.2516 -0.2705 36023TIP3 H164643 1.782 2.575 9.210 0.8065 -0.6421 -0.2153 36023TIP3 H264644 1.801 2.569 9.059 0.4406 -0.2254 -0.2791 36024TIP3 OH264645 10.242 0.315 3.836 -0.3189 -0.2354 0.8580 36024TIP3 H164646 10.202 0.229 3.851 1.9945 -1.0188 3.4744 36024TIP3 H264647 10.300 0.302 3.761 -0.8973 -0.6248 0.4765 36025TIP3 OH264648 1.093 10.215 3.228 -0.1399 -0.9295 0.0396 36025TIP3 H164649 1.016 10.240 3.177 -0.4201 1.1842 1.3641 36025TIP3 H264650 1.098 10.281 3.297 2.0562 -1.8446 0.8377 36026TIP3 OH264651 6.127 6.702 0.863 -0.6499 -0.1463 -0.0039 36026TIP3 H164652 6.097 6.612 0.879 -0.6230 -0.3108 -0.8458 36026TIP3 H264653 6.200 6.714 0.924 -0.6942 -0.6740 0.1583 36027TIP3 OH264654 9.873 9.871 3.200 0.3929 -0.3015 0.5389 36027TIP3 H164655 9.851 9.960 3.171 0.6608 -0.5273 -0.3901 36027TIP3 H264656 9.803 9.848 3.261 -0.2613 0.1481 -0.0281 36028TIP3 OH264657 0.428 7.344 13.379 0.0153 -0.1017 -0.1979 36028TIP3 H164658 0.422 7.339 13.474 -0.0180 0.3987 -0.1698 36028TIP3 H264659 0.420 7.438 13.359 1.3031 -0.0462 -0.5940 36029TIP3 OH264660 3.385 9.224 11.154 0.0754 -0.2233 0.0213 36029TIP3 H164661 3.310 9.164 11.150 0.0914 -0.3139 0.9641 36029TIP3 H264662 3.431 9.210 11.071 -0.7683 -0.4025 -0.4235 36030TIP3 OH264663 8.001 10.322 10.545 -0.0934 0.6682 -0.5125 36030TIP3 H164664 7.921 10.298 10.592 -0.4924 1.8953 -0.5147 36030TIP3 H264665 8.053 10.242 10.542 -0.5429 0.2893 1.0515 36031TIP3 OH264666 9.278 8.109 10.267 0.2769 -0.5872 0.7400 36031TIP3 H164667 9.233 8.162 10.333 2.2347 0.9944 0.9132 36031TIP3 H264668 9.367 8.144 10.266 0.9146 -2.1240 -1.1218 36032TIP3 OH264669 4.354 2.022 1.798 -0.4284 -0.1647 0.2519 36032TIP3 H164670 4.295 1.958 1.837 0.3387 -1.4319 -0.5943 36032TIP3 H264671 4.337 2.016 1.704 3.3372 -3.1654 -0.4882 36033TIP3 OH264672 0.178 2.717 1.426 -0.5693 0.1287 -0.0329 36033TIP3 H164673 0.204 2.780 1.359 2.4875 -1.3905 -0.4490 36033TIP3 H264674 0.227 2.743 1.504 0.3484 -1.3741 -0.0710 36034TIP3 OH264675 3.082 2.945 1.177 -0.3240 0.0662 0.3578 36034TIP3 H164676 3.071 3.001 1.100 0.4193 -0.7905 -0.3948 36034TIP3 H264677 2.994 2.938 1.214 -0.6235 0.8076 -0.1846 36035TIP3 OH264678 4.486 10.546 2.440 0.3691 -0.0124 -0.4134 36035TIP3 H164679 4.582 10.544 2.435 0.4655 0.7718 0.7162 36035TIP3 H264680 4.459 10.591 2.360 1.0794 1.4218 0.1071 36036TIP3 OH264681 9.691 0.220 10.864 0.7399 -0.2981 0.5045 36036TIP3 H164682 9.704 0.174 10.947 1.1434 -1.2763 -0.0750 36036TIP3 H264683 9.606 0.263 10.874 -0.2316 -2.1389 0.6707 36037TIP3 OH264684 10.329 0.809 3.260 -0.4500 0.4486 0.2809 36037TIP3 H164685 10.265 0.739 3.251 1.0178 -0.8367 -0.6809 36037TIP3 H264686 10.363 0.821 3.171 0.2470 1.4927 0.6745 36038TIP3 OH264687 11.428 9.098 3.958 -0.4974 -1.0222 0.1210 36038TIP3 H164688 11.499 9.061 3.905 -1.1202 -1.6485 -0.3014 36038TIP3 H264689 11.349 9.054 3.926 -1.1994 0.2558 0.0160 36039TIP3 OH264690 6.887 8.908 2.079 -0.5243 0.0308 0.0119 36039TIP3 H164691 6.959 8.845 2.079 -0.0796 0.5079 1.1649 36039TIP3 H264692 6.810 8.857 2.054 -0.0414 -0.8029 0.2016 36040TIP3 OH264693 4.007 1.813 13.417 -0.0538 0.2301 0.0716 36040TIP3 H164694 4.060 1.807 13.337 -1.5551 -0.5171 -0.9335 36040TIP3 H264695 4.059 1.769 13.484 2.1892 2.7248 0.0931 36041TIP3 OH264696 10.335 7.325 0.429 0.1417 -0.3384 -0.1943 36041TIP3 H164697 10.325 7.415 0.399 -1.5037 -0.1118 0.9054 36041TIP3 H264698 10.426 7.319 0.459 -0.4288 1.8272 2.3221 36042TIP3 OH264699 9.121 3.125 1.117 -0.3907 -0.1752 0.6871 36042TIP3 H164700 9.137 3.058 1.184 -1.1399 -0.0765 0.9821 36042TIP3 H264701 9.139 3.081 1.034 2.0132 0.1257 0.9771 36043TIP3 OH264702 9.788 7.806 3.409 0.4989 -0.0819 -0.3452 36043TIP3 H164703 9.757 7.745 3.342 -0.0480 -1.5064 1.1292 36043TIP3 H264704 9.777 7.758 3.491 -0.2429 2.1320 0.9256 36044TIP3 OH264705 10.418 1.234 13.568 0.1970 0.2043 0.3012 36044TIP3 H164706 10.348 1.170 13.553 0.4643 -0.0044 -0.0748 36044TIP3 H264707 10.487 1.183 13.612 0.6053 0.1142 -0.4326 36045TIP3 OH264708 0.032 10.579 1.946 -0.0445 0.3924 0.7289 36045TIP3 H164709 0.115 10.554 1.905 0.5976 0.8807 1.6910 36045TIP3 H264710 0.049 10.665 1.984 -1.0011 0.5036 0.9260 36046TIP3 OH264711 5.055 10.368 3.270 0.1047 -0.2991 -0.1288 36046TIP3 H164712 5.014 10.434 3.326 0.7139 -0.5216 0.5984 36046TIP3 H264713 5.063 10.410 3.185 -1.5272 -0.2171 -0.2720 36047TIP3 OH264714 7.514 6.319 2.315 0.5557 -0.9387 -0.2625 36047TIP3 H164715 7.445 6.255 2.299 -0.1768 -0.6305 1.3911 36047TIP3 H264716 7.556 6.290 2.396 -0.1472 0.9079 0.8253 36048TIP3 OH264717 6.489 9.245 3.319 -0.2400 -0.3127 0.6727 36048TIP3 H164718 6.442 9.161 3.318 0.1494 -0.5295 0.1758 36048TIP3 H264719 6.556 9.233 3.386 -0.4094 -0.2705 0.8514 36049TIP3 OH264720 9.715 1.918 12.592 -0.2655 0.0071 0.0035 36049TIP3 H164721 9.710 1.971 12.672 -0.9406 -0.4495 0.2802 36049TIP3 H264722 9.781 1.852 12.611 0.6988 0.8324 -0.4029 36050TIP3 OH264723 9.206 0.922 5.504 -0.4017 -0.0228 0.3640 36050TIP3 H164724 9.175 1.012 5.512 -0.0095 0.0195 1.6224 36050TIP3 H264725 9.299 0.930 5.480 -0.6924 -0.1247 -0.8746 36051TIP3 OH264726 7.900 1.352 11.112 0.2577 -0.4801 0.5914 36051TIP3 H164727 7.815 1.314 11.086 0.0040 0.3930 0.1082 36051TIP3 H264728 7.923 1.305 11.192 0.1961 -1.9988 -0.2369 36052TIP3 OH264729 9.575 3.076 4.136 0.1789 0.0644 0.2532 36052TIP3 H164730 9.525 2.995 4.147 -0.2287 0.1306 -0.9430 36052TIP3 H264731 9.584 3.111 4.224 -0.4050 -0.8302 0.6856 36053TIP3 OH264732 10.864 0.106 11.581 0.2102 0.2827 -0.4408 36053TIP3 H164733 10.775 0.138 11.596 -0.2697 -1.4279 0.7635 36053TIP3 H264734 10.861 0.064 11.495 0.0850 0.9431 -0.7629 36054TIP3 OH264735 0.510 7.223 1.348 -0.5043 -0.2271 -0.0990 36054TIP3 H164736 0.455 7.146 1.334 0.3037 -0.8800 0.2299 36054TIP3 H264737 0.599 7.188 1.346 -0.1507 0.6427 0.4642 36055TIP3 OH264738 2.171 0.579 5.865 0.4530 0.6710 -0.4326 36055TIP3 H164739 2.152 0.485 5.870 1.6615 0.4444 0.2987 36055TIP3 H264740 2.266 0.584 5.858 0.3243 1.8173 -1.7567 36056TIP3 OH264741 5.758 9.635 2.881 0.1725 -0.3910 -0.5396 36056TIP3 H164742 5.740 9.563 2.942 1.1564 0.3620 0.6969 36056TIP3 H264743 5.684 9.635 2.821 -0.7970 -1.2209 0.6118 36057TIP3 OH264744 3.672 6.547 3.534 0.7371 0.4524 0.0882 36057TIP3 H164745 3.707 6.627 3.494 0.7518 0.4378 0.0722 36057TIP3 H264746 3.577 6.554 3.520 0.3965 1.8233 2.4793 36058TIP3 OH264747 3.981 5.226 11.091 -0.2206 0.5947 -0.5017 36058TIP3 H164748 4.071 5.203 11.115 0.4177 0.5701 -2.7049 36058TIP3 H264749 3.975 5.320 11.110 0.0248 0.4593 0.3024 36059TIP3 OH264750 8.100 1.148 0.442 0.6402 -0.7081 -0.3848 36059TIP3 H164751 8.066 1.061 0.463 1.3691 -0.8594 0.2182 36059TIP3 H264752 8.111 1.147 0.347 -0.6209 -0.7966 -0.5414 36060TIP3 OH264753 5.632 1.306 1.740 0.3866 0.6048 -0.0638 36060TIP3 H164754 5.570 1.236 1.762 1.2600 -0.1229 0.1560 36060TIP3 H264755 5.670 1.279 1.657 0.3503 1.0868 -0.2395 36061TIP3 OH264756 8.883 1.989 1.395 -0.1568 0.1793 -0.3001 36061TIP3 H164757 8.818 2.024 1.335 -0.6487 -1.1174 -0.5561 36061TIP3 H264758 8.838 1.916 1.439 0.4395 0.6134 1.0807 36062TIP3 OH264759 9.863 9.035 2.668 -0.0703 -0.3093 -0.2734 36062TIP3 H164760 9.884 8.988 2.748 0.6952 0.9695 0.3199 36062TIP3 H264761 9.823 8.970 2.611 0.6486 -1.5716 0.6195 36063TIP3 OH264762 5.328 2.202 0.732 0.0711 -0.8110 -0.0033 36063TIP3 H164763 5.403 2.160 0.689 0.1647 0.6036 -1.3152 36063TIP3 H264764 5.254 2.144 0.714 0.5071 -1.2921 -0.2678 36064TIP3 OH264765 9.281 8.597 1.771 0.9777 0.1650 -0.8284 36064TIP3 H164766 9.295 8.641 1.856 0.8562 0.5436 -0.9999 36064TIP3 H264767 9.332 8.649 1.709 2.3992 -1.0628 -0.7404 36065TIP3 OH264768 9.249 0.936 9.692 0.0980 -0.2811 0.2361 36065TIP3 H164769 9.172 0.891 9.657 -0.9763 2.1532 -0.7407 36065TIP3 H264770 9.259 0.902 9.781 -2.1363 -0.6141 0.4035 36066TIP3 OH264771 0.487 9.869 4.351 -0.1719 0.5128 -0.0377 36066TIP3 H164772 0.487 9.961 4.378 1.9337 0.6075 -0.2128 36066TIP3 H264773 0.394 9.847 4.342 -0.7832 2.0589 1.8483 36067TIP3 OH264774 5.889 4.254 11.789 -0.2083 0.5857 -0.1553 36067TIP3 H164775 5.822 4.322 11.787 -0.1616 0.6792 0.9001 36067TIP3 H264776 5.841 4.174 11.811 -0.1443 0.4361 -0.5606 36068TIP3 OH264777 0.576 0.938 0.575 0.9638 -0.2139 0.0531 36068TIP3 H164778 0.668 0.911 0.572 0.3522 -2.4746 -0.1166 36068TIP3 H264779 0.552 0.932 0.667 1.0679 0.7252 0.1469 36069TIP3 OH264780 11.129 10.724 5.018 -0.3230 0.0766 0.4339 36069TIP3 H164781 11.164 10.707 4.930 1.1794 0.1965 0.9724 36069TIP3 H264782 11.163 10.652 5.071 -3.1836 -1.3557 0.4994 36070TIP3 OH264783 2.779 11.156 4.243 0.1017 -0.1859 -0.3367 36070TIP3 H164784 2.771 11.083 4.304 -0.8634 0.5012 0.3849 36070TIP3 H264785 2.838 11.217 4.287 -2.8185 1.6484 1.3506 36071TIP3 OH264786 2.071 5.281 1.573 -0.5959 0.0027 0.1358 36071TIP3 H164787 2.086 5.326 1.490 -1.0779 -0.4636 -0.2114 36071TIP3 H264788 1.977 5.293 1.591 -0.2300 1.3562 1.3652 36072TIP3 OH264789 4.800 9.509 12.879 -0.4043 0.3299 0.0231 36072TIP3 H164790 4.721 9.489 12.829 -0.2548 -0.5837 0.1282 36072TIP3 H264791 4.802 9.442 12.948 -0.2661 1.1728 0.8614 36073TIP3 OH264792 11.578 0.319 1.922 -0.4780 0.1371 -0.0765 36073TIP3 H164793 11.514 0.352 1.858 -2.4844 -0.1348 1.6669 36073TIP3 H264794 11.614 0.398 1.963 0.6542 0.3045 -1.3271 36074TIP3 OH264795 4.209 10.023 2.747 -0.1157 0.6520 -0.3276 36074TIP3 H164796 4.286 10.044 2.694 -0.2144 -0.5142 -0.9726 36074TIP3 H264797 4.227 9.935 2.781 -1.1467 0.3713 -0.4846 36075TIP3 OH264798 7.422 9.003 3.363 -0.3713 1.2694 -0.1429 36075TIP3 H164799 7.419 9.085 3.314 -0.3516 1.5212 0.2698 36075TIP3 H264800 7.363 9.018 3.437 -0.6665 0.7734 -0.2724 36076TIP3 OH264801 10.560 10.880 2.395 0.5739 -0.6382 -0.3171 36076TIP3 H164802 10.645 10.916 2.422 0.3553 -0.8308 0.6692 36076TIP3 H264803 10.568 10.786 2.407 -0.7605 -0.4600 2.8529 36077TIP3 OH264804 -0.002 2.797 0.633 0.2525 0.0668 0.0092 36077TIP3 H164805 0.087 2.795 0.597 0.3207 1.4503 0.0562 36077TIP3 H264806 -0.040 2.713 0.608 1.5299 -0.4915 -0.1189 36078TIP3 OH264807 6.932 8.350 4.727 -0.0399 -0.6976 -0.1884 36078TIP3 H164808 6.839 8.367 4.709 -0.8725 -0.4204 3.6115 36078TIP3 H264809 6.953 8.273 4.674 -2.2649 -0.4708 -1.5222 36079TIP3 OH264810 3.441 2.556 4.662 -0.0920 0.2091 -0.4026 36079TIP3 H164811 3.410 2.645 4.643 2.3308 1.1512 -0.3545 36079TIP3 H264812 3.478 2.526 4.580 -0.5462 -0.6153 -0.3104 36080TIP3 OH264813 2.267 0.060 2.486 -0.5573 -0.3402 0.3947 36080TIP3 H164814 2.175 0.079 2.506 -2.1992 -2.2079 -4.1493 36080TIP3 H264815 2.305 0.146 2.470 -2.3143 0.3674 -0.2925 36081TIP3 OH264816 10.862 5.828 3.751 -0.0471 0.3122 0.0945 36081TIP3 H164817 10.886 5.812 3.842 -0.7760 2.0345 0.6222 36081TIP3 H264818 10.794 5.763 3.733 -1.1003 1.0102 1.3466 36082TIP3 OH264819 8.525 10.745 13.487 -0.6590 0.4139 -0.2591 36082TIP3 H164820 8.455 10.808 13.504 0.9090 2.3474 -0.5633 36082TIP3 H264821 8.548 10.710 13.573 -2.2042 -0.5564 -0.1965 36083TIP3 OH264822 10.551 0.834 2.445 0.0652 0.4284 -0.3694 36083TIP3 H164823 10.634 0.875 2.469 0.6946 -0.6014 -0.7153 36083TIP3 H264824 10.484 0.896 2.474 0.8733 0.4045 1.7200 36084TIP3 OH264825 11.069 9.240 0.940 0.3806 -0.0983 0.3425 36084TIP3 H164826 11.157 9.247 0.902 0.2199 0.1736 0.0085 36084TIP3 H264827 11.034 9.329 0.934 -0.1393 -0.3275 -0.0935 36085TIP3 OH264828 1.544 5.462 10.951 0.8110 0.8403 -0.0046 36085TIP3 H164829 1.621 5.432 10.905 0.5055 1.2067 -0.7663 36085TIP3 H264830 1.544 5.413 11.034 0.9096 -0.4391 -0.7418 36086TIP3 OH264831 10.086 7.788 2.855 0.0971 0.4606 -0.1163 36086TIP3 H164832 10.072 7.803 2.949 0.2038 0.9961 -0.1843 36086TIP3 H264833 10.179 7.806 2.841 -0.1720 1.5954 -0.5469 36087TIP3 OH264834 10.722 4.411 3.111 -0.1237 0.3231 0.7287 36087TIP3 H164835 10.797 4.455 3.069 0.1762 0.4161 1.3541 36087TIP3 H264836 10.706 4.334 3.056 0.2387 0.4673 0.4166 36088TIP3 OH264837 11.435 5.173 1.592 0.2572 0.0521 -0.5029 36088TIP3 H164838 11.520 5.178 1.549 0.0408 1.8813 -0.7719 36088TIP3 H264839 11.456 5.168 1.686 0.6655 -0.0397 -0.5981 36089TIP3 OH264840 3.671 11.451 3.511 0.3813 0.1948 -0.7801 36089TIP3 H164841 3.701 11.395 3.583 0.0868 -2.0766 -2.3124 36089TIP3 H264842 3.621 11.520 3.553 1.9345 0.1338 1.3203 36090TIP3 OH264843 1.443 5.159 5.169 -0.8408 -0.3695 -0.2112 36090TIP3 H164844 1.459 5.088 5.106 0.7416 -0.4392 0.2459 36090TIP3 H264845 1.479 5.237 5.126 -0.0180 -0.3653 0.4585 36091TIP3 OH264846 1.511 10.197 10.886 0.2349 -0.0633 -0.0715 36091TIP3 H164847 1.528 10.251 10.964 0.9854 0.7569 -0.7751 36091TIP3 H264848 1.474 10.116 10.920 0.4302 0.3360 1.1315 36092TIP3 OH264849 -0.005 7.493 0.775 0.3470 -0.5712 0.0003 36092TIP3 H164850 -0.019 7.489 0.869 -1.2832 1.1091 -0.1295 36092TIP3 H264851 0.035 7.578 0.760 0.1740 -0.6346 -0.8687 36093TIP3 OH264852 7.491 9.815 2.150 -0.8564 -0.2589 0.3424 36093TIP3 H164853 7.497 9.730 2.105 -1.8733 -0.5935 0.8005 36093TIP3 H264854 7.522 9.878 2.086 0.0647 -0.9857 0.0438 36094TIP3 OH264855 10.080 9.126 0.288 0.2702 0.0362 -0.1702 36094TIP3 H164856 10.147 9.179 0.330 -1.2473 0.8958 1.3235 36094TIP3 H264857 10.000 9.178 0.296 -1.4119 -2.5295 1.7620 36095TIP3 OH264858 8.366 7.830 11.134 -0.0518 0.0740 -0.1894 36095TIP3 H164859 8.443 7.839 11.077 0.6446 -1.7946 0.3641 36095TIP3 H264860 8.394 7.867 11.218 0.1922 -0.4382 -0.0413 36096TIP3 OH264861 10.234 0.471 2.541 -0.6028 -0.1084 -0.4988 36096TIP3 H164862 10.195 0.384 2.532 0.9239 -0.8190 -0.5231 36096TIP3 H264863 10.197 0.506 2.622 -1.4279 -0.6665 -0.6200 36097TIP3 OH264864 5.774 9.748 5.096 -0.0209 0.0606 0.2544 36097TIP3 H164865 5.864 9.780 5.087 -0.2350 0.4512 -0.5490 36097TIP3 H264866 5.731 9.814 5.150 -0.6002 1.4792 -1.8207 36098TIP3 OH264867 9.803 2.833 2.978 -0.2165 0.3192 -0.2529 36098TIP3 H164868 9.849 2.877 3.050 0.0765 -0.3372 -0.0324 36098TIP3 H264869 9.711 2.831 3.007 0.0544 -0.8896 0.6081 36099TIP3 OH264870 6.457 2.946 4.298 -0.3147 0.1794 -0.2834 36099TIP3 H164871 6.400 2.882 4.342 0.6697 -0.2317 0.4254 36099TIP3 H264872 6.408 3.028 4.303 0.1730 0.4184 2.6246 36100TIP3 OH264873 11.066 11.578 9.802 -0.1536 -0.2907 0.0253 36100TIP3 H164874 11.013 11.535 9.869 -2.0190 0.2863 -0.9924 36100TIP3 H264875 11.084 11.510 9.738 -0.4797 -0.2800 -0.0803 36101TIP3 OH264876 7.876 11.521 4.963 -0.9596 0.3897 0.8572 36101TIP3 H164877 7.817 11.446 4.967 0.0444 -0.4890 -0.1150 36101TIP3 H264878 7.960 11.487 4.993 0.0552 0.5075 -1.6288 36102TIP3 OH264879 0.298 2.108 11.334 0.0812 0.0087 -0.4275 36102TIP3 H164880 0.269 2.127 11.245 0.6020 0.3280 -0.5341 36102TIP3 H264881 0.392 2.091 11.326 0.7963 2.9764 0.4452 36103TIP3 OH264882 2.887 2.460 3.717 0.0947 0.0015 0.3970 36103TIP3 H164883 2.815 2.457 3.655 0.0273 1.4377 0.3780 36103TIP3 H264884 2.932 2.377 3.705 -0.9233 -0.4628 -0.3507 36104TIP3 OH264885 4.572 2.164 4.286 0.0570 0.5849 -0.0374 36104TIP3 H164886 4.553 2.199 4.373 1.5898 -0.5448 0.8092 36104TIP3 H264887 4.511 2.091 4.276 -1.1322 1.6060 -0.5778 36105TIP3 OH264888 5.654 0.516 4.771 -0.3014 -0.7246 -0.2388 36105TIP3 H164889 5.687 0.464 4.697 1.1887 0.9275 -0.7778 36105TIP3 H264890 5.705 0.596 4.769 -1.0540 -0.1372 1.9075 36106TIP3 OH264891 0.966 5.674 1.999 -0.1054 -0.6064 0.0490 36106TIP3 H164892 0.953 5.628 1.916 -1.2329 -1.3530 0.6219 36106TIP3 H264893 1.038 5.626 2.041 -1.0159 -1.6437 0.4713 36107TIP3 OH264894 1.421 5.493 1.326 0.0001 -0.6287 0.0934 36107TIP3 H164895 1.419 5.431 1.254 0.5351 -0.9657 0.3627 36107TIP3 H264896 1.358 5.561 1.301 0.9832 -0.1705 -1.1943 36108TIP3 OH264897 5.091 9.310 2.778 -0.6290 -0.3918 0.0722 36108TIP3 H164898 5.023 9.259 2.822 -1.9448 0.1992 -1.1808 36108TIP3 H264899 5.145 9.245 2.734 0.7345 -1.0031 2.4464 36109TIP3 OH264900 2.437 1.060 4.660 -0.6382 -0.0038 0.2773 36109TIP3 H164901 2.400 0.999 4.723 1.1536 -0.5126 0.9033 36109TIP3 H264902 2.452 1.140 4.710 0.3813 -0.2631 0.4008 36110TIP3 OH264903 0.065 8.683 11.639 0.8086 0.2296 -0.2221 36110TIP3 H164904 0.028 8.668 11.552 0.4226 0.7348 -0.1502 36110TIP3 H264905 0.158 8.663 11.629 0.8100 0.4943 -0.8059 36111TIP3 OH264906 2.727 9.271 3.425 -0.4384 0.0622 0.4583 36111TIP3 H164907 2.667 9.218 3.373 0.3265 -0.0511 -0.3264 36111TIP3 H264908 2.810 9.266 3.378 -0.2193 1.5229 0.6580 36112TIP3 OH264909 0.573 3.903 1.287 0.1078 -0.6698 0.3365 36112TIP3 H164910 0.534 3.935 1.206 0.5164 -0.1541 0.3434 36112TIP3 H264911 0.559 3.974 1.350 -1.0167 -1.4174 0.9764 36113TIP3 OH264912 8.297 0.378 4.746 0.8112 -0.3150 0.2614 36113TIP3 H164913 8.291 0.375 4.841 -0.6669 -0.9245 0.1739 36113TIP3 H264914 8.233 0.444 4.720 1.6134 0.2647 -0.2995 36114TIP3 OH264915 7.345 10.387 3.685 -0.1727 -0.0389 -0.1213 36114TIP3 H164916 7.284 10.457 3.708 -0.1649 0.0887 -0.4697 36114TIP3 H264917 7.347 10.388 3.589 0.4083 -0.0148 -0.1136 36115TIP3 OH264918 10.153 2.851 3.430 -0.4750 0.5044 -0.0956 36115TIP3 H164919 10.231 2.836 3.377 -0.8055 -2.2080 0.0463 36115TIP3 H264920 10.185 2.852 3.521 -0.4676 0.4498 -0.0976 36116TIP3 OH264921 5.333 9.555 0.822 0.2464 0.2915 -0.1248 36116TIP3 H164922 5.371 9.614 0.757 0.8749 -0.3252 -0.3296 36116TIP3 H264923 5.264 9.607 0.865 -0.6316 0.5135 -1.7203 36117TIP3 OH264924 4.602 6.854 12.131 -0.0914 -0.4780 -0.6899 36117TIP3 H164925 4.548 6.827 12.056 0.5012 1.2263 -1.7915 36117TIP3 H264926 4.638 6.939 12.105 0.7355 -0.1853 1.2454 36118TIP3 OH264927 6.806 2.177 3.750 -0.4208 -0.1295 0.0262 36118TIP3 H164928 6.783 2.264 3.782 -0.9384 -0.5968 0.9807 36118TIP3 H264929 6.810 2.186 3.655 -1.6241 0.6738 0.0304 36119TIP3 OH264930 0.224 3.730 3.834 -0.0539 0.6107 -0.4809 36119TIP3 H164931 0.282 3.774 3.772 -0.6093 0.0453 -1.4296 36119TIP3 H264932 0.183 3.801 3.884 -0.3654 1.1324 -1.4653 36120TIP3 OH264933 3.398 0.064 11.785 0.2459 0.1873 -0.1507 36120TIP3 H164934 3.393 0.082 11.691 0.5638 0.7661 -0.0593 36120TIP3 H264935 3.313 0.094 11.819 -1.0999 -2.6645 -0.6542 36121TIP3 OH264936 4.100 1.169 9.350 0.1451 0.4028 -0.1588 36121TIP3 H164937 4.039 1.133 9.415 -0.2648 0.9930 -0.2085 36121TIP3 H264938 4.049 1.237 9.306 0.0154 -0.7625 -1.8978 36122TIP3 OH264939 10.052 2.672 4.515 -0.3069 0.0751 -0.1896 36122TIP3 H164940 9.994 2.730 4.564 2.2441 0.9699 1.9738 36122TIP3 H264941 10.101 2.730 4.457 -0.3855 -0.4472 -0.7905 36123TIP3 OH264942 0.848 6.459 10.230 0.6174 -0.0686 0.0727 36123TIP3 H164943 0.760 6.452 10.193 0.0773 1.4816 0.9819 36123TIP3 H264944 0.904 6.416 10.165 -0.7506 -0.8342 -0.6629 36124TIP3 OH264945 1.581 10.983 5.122 -0.3474 -0.2185 -0.4974 36124TIP3 H164946 1.628 10.933 5.057 -1.5747 -0.8239 -0.9573 36124TIP3 H264947 1.597 10.937 5.205 0.5305 0.0688 -0.5034 36125TIP3 OH264948 1.473 0.999 3.988 0.7299 0.5165 0.2996 36125TIP3 H164949 1.516 1.067 4.040 2.0473 1.7177 -2.1865 36125TIP3 H264950 1.428 1.047 3.918 -0.3750 -1.0636 -0.1285 36126TIP3 OH264951 0.900 6.525 11.233 -0.0124 -0.6533 0.4401 36126TIP3 H164952 0.940 6.601 11.276 0.0537 -0.7799 0.6029 36126TIP3 H264953 0.810 6.552 11.217 0.7608 0.6091 -2.2539 36127TIP3 OH264954 8.692 4.546 10.853 0.6132 0.3080 -0.0983 36127TIP3 H164955 8.608 4.581 10.823 -0.2899 -0.5316 1.3530 36127TIP3 H264956 8.713 4.597 10.931 0.7636 -0.3903 0.3238 36128TIP3 OH264957 0.654 0.709 11.973 -0.0320 -0.3227 0.5533 36128TIP3 H164958 0.721 0.704 11.905 0.1897 -1.4051 0.8271 36128TIP3 H264959 0.703 0.712 12.055 -0.2194 3.2309 0.6801 36129TIP3 OH264960 1.380 7.451 1.594 0.2799 -0.1952 -0.2923 36129TIP3 H164961 1.376 7.357 1.609 -1.4172 0.0340 1.0518 36129TIP3 H264962 1.312 7.469 1.529 1.2777 0.0162 -1.3195 36130TIP3 OH264963 1.662 8.688 3.379 0.7900 0.3729 0.1444 36130TIP3 H164964 1.740 8.700 3.325 0.4311 -2.8502 -1.3043 36130TIP3 H264965 1.589 8.700 3.319 0.2072 1.1562 0.9842 36131TIP3 OH264966 1.768 5.790 11.647 -0.6231 1.0202 -0.4196 36131TIP3 H164967 1.820 5.763 11.572 -2.4243 -1.7547 -0.8451 36131TIP3 H264968 1.820 5.762 11.723 -1.4226 -1.9880 -0.8345 36132TIP3 OH264969 0.416 3.236 5.589 0.3504 -0.5316 0.9098 36132TIP3 H164970 0.356 3.165 5.610 -0.8787 -0.0716 -0.8527 36132TIP3 H264971 0.476 3.199 5.525 -0.2156 -0.0337 0.0786 36133TIP3 OH264972 5.733 1.134 3.343 0.2089 0.3126 -0.0346 36133TIP3 H164973 5.675 1.061 3.364 -2.3142 1.6440 -1.7697 36133TIP3 H264974 5.691 1.210 3.383 -0.1696 1.5619 -2.6006 36134TIP3 OH264975 6.874 7.872 2.146 0.4201 0.5319 0.1870 36134TIP3 H164976 6.843 7.934 2.080 0.2889 -0.2750 -0.5231 36134TIP3 H264977 6.830 7.790 2.125 0.1404 0.3216 1.4622 36135TIP3 OH264978 6.279 2.837 3.797 -0.0335 -0.2410 -0.3541 36135TIP3 H164979 6.360 2.787 3.793 -0.0512 -0.4129 0.9983 36135TIP3 H264980 6.226 2.802 3.726 0.5100 -1.1546 -0.3298 36136TIP3 OH264981 9.773 10.726 3.897 -0.7333 -0.1019 -0.1714 36136TIP3 H164982 9.826 10.806 3.900 -2.0722 0.7901 0.6285 36136TIP3 H264983 9.837 10.655 3.902 0.3474 0.9355 2.2404 36137TIP3 OH264984 9.887 5.897 2.584 -0.3623 -0.2738 0.1464 36137TIP3 H164985 9.911 5.969 2.526 -0.5589 0.5109 1.0269 36137TIP3 H264986 9.947 5.904 2.658 0.2691 -1.6167 -0.1914 36138TIP3 OH264987 2.086 4.810 9.457 0.6262 -0.6041 -0.5745 36138TIP3 H164988 2.165 4.759 9.441 2.3527 1.3416 1.1584 36138TIP3 H264989 2.108 4.899 9.427 0.3866 0.7531 2.8567 36139TIP3 OH264990 2.139 8.617 1.532 -0.0624 0.5248 0.6545 36139TIP3 H164991 2.094 8.550 1.480 4.5839 0.6339 -4.3975 36139TIP3 H264992 2.111 8.700 1.493 0.5804 0.9019 0.9817 36140TIP3 OH264993 9.847 9.488 11.346 -0.1099 -1.0305 -0.6217 36140TIP3 H164994 9.873 9.431 11.418 -0.0193 -1.7876 -1.2396 36140TIP3 H264995 9.829 9.428 11.274 -1.2653 -0.3657 -0.9137 36141TIP3 OH264996 6.609 6.762 12.789 0.0370 0.8145 -0.2919 36141TIP3 H164997 6.676 6.795 12.729 0.1427 1.0102 -0.0696 36141TIP3 H264998 6.614 6.821 12.864 -1.5805 1.9347 -1.0025 36142TIP3 OH264999 8.065 0.831 4.646 0.6882 -0.1110 0.1499 36142TIP3 H165000 8.101 0.914 4.677 3.5247 -0.6783 -1.2429 36142TIP3 H265001 8.064 0.840 4.551 0.7988 -1.5397 -0.0084 36143TIP3 OH265002 0.179 2.288 3.031 0.1854 0.3913 -0.7292 36143TIP3 H165003 0.237 2.222 3.068 -0.0026 0.3055 -0.5892 36143TIP3 H265004 0.233 2.367 3.026 0.4735 0.1721 -1.0958 36144TIP3 OH265005 11.303 11.046 3.635 -0.0356 0.3118 0.0242 36144TIP3 H165006 11.243 11.028 3.706 1.1087 0.8949 1.1782 36144TIP3 H265007 11.259 11.112 3.581 -0.9766 -0.2616 0.0872 36145TIP3 OH265008 8.710 0.877 4.478 0.0532 0.7763 0.8494 36145TIP3 H165009 8.748 0.961 4.451 0.6478 0.5087 0.8465 36145TIP3 H265010 8.632 0.901 4.529 -0.4746 1.3132 -0.1620 36146TIP3 OH265011 0.120 4.516 3.511 0.5223 0.3778 0.5171 36146TIP3 H165012 0.099 4.481 3.598 -0.2894 -0.4848 -0.0164 36146TIP3 H265013 0.101 4.610 3.518 0.9301 0.4112 1.4037 36147TIP3 OH265014 5.399 3.101 0.494 -0.1952 -0.0860 -0.3839 36147TIP3 H165015 5.401 3.073 0.585 -0.3945 0.2735 -0.2676 36147TIP3 H265016 5.491 3.101 0.467 -0.1729 -0.6266 -0.3215 36148TIP3 OH265017 10.944 8.982 0.965 0.7976 0.4698 -0.7126 36148TIP3 H165018 10.962 9.076 0.962 -1.4742 0.9529 -1.1588 36148TIP3 H265019 10.967 8.950 0.877 0.0360 0.9375 -1.0880 36149TIP3 OH265020 5.967 1.028 3.902 0.4589 -0.6859 -0.6404 36149TIP3 H165021 6.016 1.095 3.950 -0.2271 0.1891 -1.1339 36149TIP3 H265022 6.016 1.016 3.820 -0.8273 1.1782 -1.7448 36150TIP3 OH265023 0.372 9.451 12.835 -0.0918 -0.4047 0.1300 36150TIP3 H165024 0.382 9.359 12.858 0.5024 -0.2117 0.6905 36150TIP3 H265025 0.370 9.452 12.739 -1.7716 -1.1514 0.1206 36151TIP3 OH265026 8.762 11.553 13.262 -0.5528 1.0216 0.3487 36151TIP3 H165027 8.777 11.463 13.235 0.4930 0.8919 1.2946 36151TIP3 H265028 8.796 11.606 13.190 -1.1431 0.6702 -0.1947 36152TIP3 OH265029 2.327 3.525 4.463 0.5602 0.2287 -0.6582 36152TIP3 H165030 2.328 3.500 4.370 2.2831 1.1284 -0.9262 36152TIP3 H265031 2.306 3.619 4.462 -3.4043 -0.4566 0.1775 36153TIP3 OH265032 4.520 1.052 2.873 0.0102 0.0744 0.1864 36153TIP3 H165033 4.447 0.990 2.867 1.0690 -1.7371 3.5875 36153TIP3 H265034 4.578 1.026 2.801 -0.4497 -1.7034 0.4002 36154TIP3 OH265035 3.965 8.568 0.756 -0.0009 0.6127 -0.1156 36154TIP3 H165036 3.926 8.502 0.698 0.5597 -1.0870 1.3348 36154TIP3 H265037 4.009 8.629 0.697 1.6725 -1.7637 -1.5363 36155TIP3 OH265038 8.110 3.024 1.669 -0.3147 -0.3492 0.1718 36155TIP3 H165039 8.080 3.114 1.683 -0.3376 -0.1985 -0.7928 36155TIP3 H265040 8.148 3.025 1.581 -1.1126 -1.4973 -0.2096 36156TIP3 OH265041 2.182 1.863 1.414 0.0788 0.5735 -0.1571 36156TIP3 H165042 2.183 1.815 1.497 0.1492 1.3522 0.2970 36156TIP3 H265043 2.200 1.954 1.438 3.6874 0.3238 -1.3751 36157TIP3 OH265044 10.493 8.537 3.502 0.1833 -0.5560 -0.4369 36157TIP3 H165045 10.570 8.483 3.522 0.3191 0.0792 0.8719 36157TIP3 H265046 10.501 8.613 3.560 -1.1189 -0.1793 -0.7105 36158TIP3 OH265047 1.162 7.289 1.681 -0.1050 0.0295 0.2179 36158TIP3 H165048 1.171 7.358 1.746 -0.4365 0.0461 0.2474 36158TIP3 H265049 1.095 7.231 1.716 0.9267 -0.9029 0.7099 36159TIP3 OH265050 7.719 4.125 2.342 0.2577 -0.3213 0.3101 36159TIP3 H165051 7.661 4.109 2.417 -0.6535 -1.6213 -0.6346 36159TIP3 H265052 7.663 4.170 2.279 0.9220 0.4385 0.2608 36160TIP3 OH265053 4.665 8.589 3.607 0.4471 0.4529 -0.1190 36160TIP3 H165054 4.674 8.684 3.604 0.8011 0.4204 -0.1508 36160TIP3 H265055 4.601 8.569 3.538 0.7213 0.6311 -0.4328 36161TIP3 OH265056 4.015 7.742 2.439 0.7429 -0.1658 0.3947 36161TIP3 H165057 3.982 7.830 2.419 1.0672 0.3639 2.0221 36161TIP3 H265058 4.109 7.753 2.453 1.3481 -1.3114 -2.1686 36162TIP3 OH265059 3.005 10.305 5.122 0.6230 -0.0188 -0.0598 36162TIP3 H165060 2.932 10.359 5.091 -1.0060 -1.1277 1.5944 36162TIP3 H265061 3.027 10.342 5.207 0.7949 -0.7610 0.2234 36163TIP3 OH265062 6.672 2.789 0.714 0.0727 -0.3741 0.4633 36163TIP3 H165063 6.601 2.726 0.731 0.9198 -0.7187 3.2555 36163TIP3 H265064 6.628 2.872 0.700 -0.9961 -1.2182 -1.5300 36164TIP3 OH265065 2.860 4.886 0.192 0.2124 -0.3285 -0.0790 36164TIP3 H165066 2.844 4.970 0.235 0.3487 -1.4566 2.3377 36164TIP3 H265067 2.778 4.838 0.202 0.7748 -1.2232 0.4568 36165TIP3 OH265068 9.568 9.069 3.972 0.3436 0.3013 0.4930 36165TIP3 H165069 9.592 9.071 4.065 -0.3158 0.1409 0.6725 36165TIP3 H265070 9.651 9.071 3.926 0.6692 0.7969 1.0817 36166TIP3 OH265071 2.360 11.231 5.043 0.1912 -0.1730 -0.0627 36166TIP3 H165072 2.389 11.184 5.121 -0.7630 0.4885 0.7237 36166TIP3 H265073 2.381 11.323 5.061 1.9549 -0.2572 -1.5414 36167TIP3 OH265074 7.168 6.474 3.717 -0.0116 -0.0069 -0.2817 36167TIP3 H165075 7.141 6.534 3.647 1.1858 1.5403 0.5322 36167TIP3 H265076 7.193 6.531 3.790 0.5792 -1.5251 0.7501 36168TIP3 OH265077 5.256 5.812 2.033 -0.1877 0.5103 -0.1139 36168TIP3 H165078 5.352 5.812 2.039 -0.1090 1.2302 -1.1233 36168TIP3 H265079 5.235 5.899 1.999 -1.2262 0.4636 0.3871 36169TIP3 OH265080 6.000 9.121 4.220 0.6512 -0.1569 0.7184 36169TIP3 H165081 6.095 9.124 4.209 0.6156 -0.7818 0.1828 36169TIP3 H265082 5.971 9.052 4.161 -0.2959 0.9696 -0.1919 36170TIP3 OH265083 4.617 2.309 2.794 -0.4665 0.1780 -0.1753 36170TIP3 H165084 4.640 2.335 2.705 0.5383 -2.9000 -0.9487 36170TIP3 H265085 4.699 2.275 2.831 -1.1202 0.3703 1.5377 36171TIP3 OH265086 11.091 1.522 3.841 0.1280 0.2680 0.0139 36171TIP3 H165087 11.044 1.439 3.843 1.5643 -0.5893 -0.2418 36171TIP3 H265088 11.023 1.589 3.846 -1.1046 -0.9076 -0.5707 36172TIP3 OH265089 1.550 0.606 12.687 0.2342 0.3223 0.4996 36172TIP3 H165090 1.623 0.594 12.626 -1.1989 -0.2174 -1.1900 36172TIP3 H265091 1.521 0.696 12.672 -1.0827 -0.2846 -0.7739 36173TIP3 OH265092 5.994 4.227 4.278 0.2841 0.4524 -0.3326 36173TIP3 H165093 5.923 4.252 4.338 -2.6502 0.4934 -3.5260 36173TIP3 H265094 6.072 4.225 4.333 -2.1360 0.4381 3.4615 36174TIP3 OH265095 2.905 10.304 3.698 0.4596 0.2701 -0.1624 36174TIP3 H165096 2.937 10.282 3.611 0.3529 -0.6927 0.0296 36174TIP3 H265097 2.976 10.276 3.757 0.4744 0.7868 0.0689 36175TIP3 OH265098 2.063 6.301 1.272 -0.4346 0.5206 0.0342 36175TIP3 H165099 2.120 6.364 1.228 0.3307 -0.2666 -0.1147 36175TIP3 H265100 2.047 6.340 1.358 -0.7997 1.3982 -0.4106 36176TIP3 OH265101 0.991 9.765 4.488 0.2575 -0.8246 0.4248 36176TIP3 H165102 0.991 9.790 4.580 -0.8036 1.8561 -0.2156 36176TIP3 H265103 1.083 9.770 4.462 0.4935 -1.0601 1.1754 36177TIP3 OH265104 3.309 0.664 2.192 -0.0144 0.4108 -1.0485 36177TIP3 H165105 3.352 0.716 2.260 -0.5736 -0.8767 0.3523 36177TIP3 H265106 3.259 0.599 2.241 -0.7970 -0.2721 -2.7125 36178TIP3 OH265107 4.108 9.920 0.235 0.0044 -0.0846 0.2884 36178TIP3 H165108 4.162 9.943 0.311 -0.4731 -0.5442 0.7783 36178TIP3 H265109 4.134 9.982 0.167 0.9924 -0.1569 0.5798 36179TIP3 OH265110 8.117 2.037 2.571 -0.1124 0.0654 0.0275 36179TIP3 H165111 8.068 2.119 2.583 0.5995 0.4804 0.1755 36179TIP3 H265112 8.076 1.975 2.631 -1.6151 -0.1282 -1.1432 36180TIP3 OH265113 9.830 5.256 4.203 0.0324 0.2297 -0.7355 36180TIP3 H165114 9.793 5.316 4.268 -0.4572 -0.5015 -0.3266 36180TIP3 H265115 9.911 5.298 4.176 -0.0257 0.8123 -0.0450 36181TIP3 OH265116 7.328 1.232 1.743 0.0138 0.4632 0.1298 36181TIP3 H165117 7.284 1.148 1.751 -0.7065 0.8863 0.6989 36181TIP3 H265118 7.340 1.244 1.649 -0.5560 0.0708 0.0035 36182TIP3 OH265119 3.463 6.567 1.280 0.1113 -0.1433 0.9732 36182TIP3 H165120 3.541 6.530 1.323 -0.1888 -1.3446 0.5211 36182TIP3 H265121 3.497 6.641 1.229 1.1217 -1.1857 0.0689 36183TIP3 OH265122 7.876 4.558 4.413 0.1248 0.4647 -0.4320 36183TIP3 H165123 7.879 4.644 4.457 -0.0915 -0.8045 2.2798 36183TIP3 H265124 7.962 4.549 4.373 0.6581 1.4012 0.4239 36184TIP3 OH265125 7.177 7.366 3.900 0.2167 -0.1048 0.4640 36184TIP3 H165126 7.096 7.350 3.852 0.8994 0.4204 -0.9381 36184TIP3 H265127 7.149 7.404 3.983 -0.9492 1.1268 -0.4474 36185TIP3 OH265128 10.974 10.308 2.792 -0.0352 0.6078 -0.7667 36185TIP3 H165129 10.942 10.308 2.701 -1.3745 -0.2530 -0.3323 36185TIP3 H265130 10.903 10.266 2.842 0.4026 1.6297 0.7802 36186TIP3 OH265131 3.540 2.819 1.516 0.4859 0.6836 -0.1846 36186TIP3 H165132 3.516 2.825 1.608 1.5316 -0.5966 0.2132 36186TIP3 H265133 3.458 2.801 1.470 0.3400 -1.6499 0.8785 36187TIP3 OH265134 2.440 5.276 2.855 0.0930 -0.0293 -0.3684 36187TIP3 H165135 2.430 5.199 2.799 0.1171 -1.0720 1.0326 36187TIP3 H265136 2.352 5.294 2.887 0.4639 -1.0573 1.3260 36188TIP3 OH265137 8.467 3.825 3.075 -0.5117 0.2296 -0.0560 36188TIP3 H165138 8.546 3.799 3.027 -0.9011 -1.0579 -0.0428 36188TIP3 H265139 8.421 3.884 3.015 0.1659 0.5084 -0.3100 36189TIP3 OH265140 1.193 10.427 3.407 0.7314 0.1971 -0.1417 36189TIP3 H165141 1.248 10.361 3.448 0.3523 0.9107 1.5820 36189TIP3 H265142 1.152 10.474 3.480 -1.6294 0.1581 -1.3358 36190TIP3 OH265143 1.826 0.370 5.202 0.3231 0.3049 0.7162 36190TIP3 H165144 1.745 0.339 5.243 -0.1475 -0.5283 -0.7480 36190TIP3 H265145 1.879 0.291 5.192 0.3034 0.4315 -0.5013 36191TIP3 OH265146 0.310 1.256 0.600 -0.1598 -0.1990 0.2757 36191TIP3 H165147 0.295 1.341 0.559 -1.0450 1.1572 3.1454 36191TIP3 H265148 0.400 1.260 0.632 -0.2551 -0.2983 0.5558 36192TIP3 OH265149 7.382 2.675 4.472 0.4161 0.2096 -0.1066 36192TIP3 H165150 7.392 2.633 4.387 1.3672 3.0637 -1.5158 36192TIP3 H265151 7.330 2.754 4.455 0.9502 1.0665 1.8792 36193TIP3 OH265152 7.148 8.935 12.593 0.0442 -0.1518 0.3525 36193TIP3 H165153 7.169 8.858 12.540 2.9736 0.2601 0.7918 36193TIP3 H265154 7.216 8.998 12.573 0.0811 0.7961 3.0607 36194TIP3 OH265155 2.249 1.619 5.379 -0.6238 0.8032 -0.7301 36194TIP3 H165156 2.319 1.612 5.443 0.1071 1.7933 -1.3946 36194TIP3 H265157 2.184 1.677 5.420 -1.0821 -0.1321 -0.1086 36195TIP3 OH265158 8.688 8.578 0.827 0.2300 -0.7567 -0.2648 36195TIP3 H165159 8.633 8.530 0.889 1.1115 0.4478 1.5485 36195TIP3 H265160 8.627 8.618 0.765 -0.8119 -0.7925 0.7226 36196TIP3 OH265161 0.685 2.814 1.947 -0.9474 -0.0942 -0.5497 36196TIP3 H165162 0.724 2.729 1.929 1.0927 0.6758 -0.0530 36196TIP3 H265163 0.619 2.797 2.013 0.1662 -1.1654 0.3244 36197TIP3 OH265164 9.942 7.981 2.403 -0.3615 -0.3882 0.5362 36197TIP3 H165165 9.879 8.023 2.461 -1.8458 -1.0831 -0.4948 36197TIP3 H265166 9.987 8.053 2.359 -1.6318 0.1443 0.0705 36198TIP3 OH265167 0.206 9.749 4.351 -0.4175 -0.5803 -0.5873 36198TIP3 H165168 0.181 9.793 4.432 -1.4277 0.8300 -1.6147 36198TIP3 H265169 0.142 9.780 4.286 1.5645 -0.0683 -2.3993 36199TIP3 OH265170 10.696 11.330 1.168 -0.1938 -0.1531 -0.4319 36199TIP3 H165171 10.763 11.266 1.144 -0.2385 -0.1808 -0.4813 36199TIP3 H265172 10.657 11.296 1.248 1.5905 1.1369 1.0648 36200TIP3 OH265173 4.390 9.400 3.778 0.1569 -0.9985 -0.0857 36200TIP3 H165174 4.350 9.476 3.735 1.6342 -0.8187 -1.2253 36200TIP3 H265175 4.471 9.385 3.729 0.7398 -2.2611 1.2003 36201TIP3 OH265176 8.864 3.532 9.060 -0.0910 -0.1427 0.4675 36201TIP3 H165177 8.947 3.543 9.016 0.7010 1.0918 2.1660 36201TIP3 H265178 8.884 3.541 9.153 -1.8323 -1.6345 1.0605 36202TIP3 OH265179 5.295 4.438 3.529 0.3534 -0.2840 0.2101 36202TIP3 H165180 5.288 4.427 3.434 0.9937 -1.3367 0.2626 36202TIP3 H265181 5.207 4.421 3.562 0.6163 -2.3892 -0.0135 36203TIP3 OH265182 6.028 3.485 12.441 0.5533 0.6714 -0.5808 36203TIP3 H165183 6.014 3.569 12.398 -1.4711 0.0433 -1.2801 36203TIP3 H265184 5.947 3.469 12.489 1.9753 0.3870 1.8892 36204TIP3 OH265185 1.208 10.479 4.471 0.4905 0.3625 -0.5512 36204TIP3 H165186 1.139 10.494 4.536 0.5374 -0.6184 -0.2619 36204TIP3 H265187 1.170 10.511 4.389 0.0084 0.5821 -0.2499 36205TIP3 OH265188 8.791 10.304 1.701 -0.2185 0.5646 -0.2133 36205TIP3 H165189 8.777 10.337 1.789 0.5893 1.7366 -0.4951 36205TIP3 H265190 8.818 10.381 1.651 0.8130 -0.3608 -1.1314 36206TIP3 OH265191 7.971 2.954 12.890 0.0257 -0.2346 -0.0355 36206TIP3 H165192 7.925 3.037 12.880 -1.4561 -1.0979 -0.7098 36206TIP3 H265193 7.919 2.891 12.840 -0.5342 -2.1734 2.7131 36207TIP3 OH265194 2.577 0.124 5.469 0.0396 0.2287 -0.1074 36207TIP3 H165195 2.522 0.095 5.543 0.0574 2.2251 0.7544 36207TIP3 H265196 2.572 0.220 5.472 -0.7418 0.3891 -3.3137 36208TIP3 OH265197 4.984 0.922 1.298 0.4552 -0.3969 0.6166 36208TIP3 H165198 5.001 1.017 1.300 0.3441 -0.3830 1.0917 36208TIP3 H265199 5.059 0.884 1.344 0.7158 -0.5753 0.0450 36209TIP3 OH265200 1.379 2.781 3.649 -0.2510 0.2040 -0.0955 36209TIP3 H165201 1.304 2.819 3.604 -0.0701 -0.3302 -0.8685 36209TIP3 H265202 1.400 2.703 3.598 0.5117 0.0721 0.4119 36210TIP3 OH265203 3.079 10.669 13.120 0.0902 -0.2056 -0.0231 36210TIP3 H165204 3.078 10.760 13.149 0.5117 1.0133 -3.4448 36210TIP3 H265205 2.987 10.650 13.099 0.1302 -0.3136 -0.0999 36211TIP3 OH265206 2.769 4.085 0.719 0.3500 -0.5871 0.2976 36211TIP3 H165207 2.790 4.134 0.639 -0.1693 -2.2142 -0.9044 36211TIP3 H265208 2.854 4.050 0.748 0.4779 -0.3996 0.1525 36212TIP3 OH265209 5.610 1.182 13.570 -0.1159 0.1086 0.7013 36212TIP3 H165210 5.569 1.199 13.654 -1.5333 1.4271 -0.2047 36212TIP3 H265211 5.606 1.265 13.523 0.5515 -0.6055 -0.7147 36213TIP3 OH265212 3.073 6.219 2.890 -0.0278 0.0057 0.2026 36213TIP3 H165213 3.020 6.188 2.963 -0.6223 1.4985 0.4432 36213TIP3 H265214 3.085 6.313 2.907 1.3346 0.0309 -0.6903 36214TIP3 OH265215 0.124 3.317 4.536 0.2956 -0.0981 -0.0561 36214TIP3 H165216 0.108 3.301 4.443 -1.5742 0.5255 0.1033 36214TIP3 H265217 0.084 3.403 4.552 -0.0510 -0.5234 1.4636 36215TIP3 OH265218 1.250 1.816 3.080 -0.5202 -0.9433 -0.0024 36215TIP3 H165219 1.289 1.897 3.112 -0.7216 -0.6577 -0.4718 36215TIP3 H265220 1.274 1.750 3.145 0.1427 -0.6279 0.0785 36216TIP3 OH265221 2.646 1.408 2.108 -0.2089 -0.3837 -0.0874 36216TIP3 H165222 2.732 1.422 2.069 0.1435 -0.8424 0.5137 36216TIP3 H265223 2.626 1.489 2.154 0.9735 -1.0974 1.7764 36217TIP3 OH265224 10.866 1.488 4.311 0.3347 0.1192 0.0284 36217TIP3 H165225 10.884 1.427 4.240 1.6796 -0.0221 0.4560 36217TIP3 H265226 10.879 1.436 4.391 -1.0225 0.3086 0.3972 36218TIP3 OH265227 7.652 1.188 3.884 0.5881 -0.4045 0.5290 36218TIP3 H165228 7.711 1.261 3.901 1.6342 -1.4783 1.7709 36218TIP3 H265229 7.668 1.165 3.792 0.9790 0.2833 0.4208 36219TIP3 OH265230 2.862 10.233 13.335 0.2094 -0.2199 -0.7958 36219TIP3 H165231 2.957 10.227 13.345 0.3272 0.6987 -1.2498 36219TIP3 H265232 2.849 10.272 13.248 -0.6148 -1.3509 -1.2170 36220TIP3 OH265233 5.625 9.034 3.563 0.2710 0.2429 0.1350 36220TIP3 H165234 5.586 9.060 3.479 0.5377 0.0638 -0.0433 36220TIP3 H265235 5.574 8.958 3.591 1.1786 -0.6578 -0.6221 36221TIP3 OH265236 2.325 0.332 4.366 0.5697 0.0693 -0.7890 36221TIP3 H165237 2.293 0.359 4.452 1.7585 -1.3544 0.1399 36221TIP3 H265238 2.270 0.257 4.342 0.7404 -0.0072 -0.9403 36222TIP3 OH265239 4.490 4.535 8.901 -0.8845 0.4887 -0.0963 36222TIP3 H165240 4.509 4.627 8.920 -0.6349 -0.0199 2.6093 36222TIP3 H265241 4.514 4.524 8.809 3.7941 2.0376 0.6298 36223TIP3 OH265242 0.673 3.662 4.750 -0.3315 -0.3694 0.0965 36223TIP3 H165243 0.669 3.757 4.754 -2.1158 -0.4352 1.3562 36223TIP3 H265244 0.696 3.635 4.839 -0.4741 -1.1233 -0.0840 36224TIP3 OH265245 3.488 0.175 1.979 0.1871 -0.0222 0.2176 36224TIP3 H165246 3.439 0.125 1.913 -0.4948 1.4985 -0.4827 36224TIP3 H265247 3.420 0.218 2.031 0.7428 -0.5074 1.3779 36225TIP3 OH265248 9.425 5.820 3.247 0.2537 -0.4292 -0.1374 36225TIP3 H165249 9.407 5.875 3.171 1.2631 -3.5343 -2.8613 36225TIP3 H265250 9.478 5.876 3.305 -0.7735 2.1392 -1.5082 36226TIP3 OH265251 3.671 5.534 2.624 -0.1045 0.1889 0.0979 36226TIP3 H165252 3.699 5.504 2.538 0.2666 0.3709 0.1548 36226TIP3 H265253 3.732 5.604 2.647 -0.5432 0.5202 0.2669 36227TIP3 OH265254 7.611 3.385 4.386 0.2567 -0.1126 -0.1829 36227TIP3 H165255 7.589 3.294 4.365 -2.2668 0.1397 0.9670 36227TIP3 H265256 7.637 3.383 4.478 0.6229 0.2887 -0.2705 36228TIP3 OH265257 0.175 3.315 1.979 -0.0191 0.1215 -0.2617 36228TIP3 H165258 0.131 3.338 2.061 0.1632 1.0630 -0.4154 36228TIP3 H265259 0.265 3.296 2.006 -0.4537 -1.6799 0.0350 36229TIP3 OH265260 0.675 1.575 2.781 0.2464 0.0764 -0.1943 36229TIP3 H165261 0.766 1.594 2.804 0.1240 1.9414 -1.0230 36229TIP3 H265262 0.674 1.578 2.685 -0.7127 0.2587 -0.1892 36230TIP3 OH265263 10.541 6.935 1.054 0.1828 0.4075 0.0845 36230TIP3 H165264 10.525 6.989 1.131 0.2065 0.7939 -0.1786 36230TIP3 H265265 10.454 6.902 1.029 0.1343 0.5301 0.0927 36231TIP3 OH265266 7.789 6.385 11.849 -0.2752 -0.3822 0.4274 36231TIP3 H165267 7.723 6.350 11.910 -1.6560 -0.2873 -0.9520 36231TIP3 H265268 7.819 6.465 11.891 0.1964 -1.2688 1.8604 36232TIP3 OH265269 2.357 1.499 5.154 -0.0780 0.3244 0.1229 36232TIP3 H165270 2.276 1.486 5.104 -0.1878 -0.7129 0.5481 36232TIP3 H265271 2.327 1.538 5.237 -0.6555 -3.1345 1.7436 36233TIP3 OH265272 2.081 10.656 3.358 -0.3897 -0.3014 0.2726 36233TIP3 H165273 2.051 10.569 3.332 1.9831 -1.1419 0.0964 36233TIP3 H265274 2.144 10.680 3.290 0.8142 0.4659 1.6138 36234TIP3 OH265275 8.986 7.438 1.247 0.0802 0.3004 -0.0362 36234TIP3 H165276 8.954 7.392 1.169 0.9746 -0.1662 -0.1389 36234TIP3 H265277 9.029 7.516 1.213 -0.5447 0.7003 0.0745 36235TIP3 OH265278 11.309 8.929 1.487 0.1462 -0.5016 0.3564 36235TIP3 H165279 11.348 8.933 1.400 1.4399 0.6440 0.9489 36235TIP3 H265280 11.326 9.015 1.525 -3.1763 0.1958 0.6154 36236TIP3 OH265281 6.539 5.331 3.676 0.1150 0.5973 0.3147 36236TIP3 H165282 6.610 5.372 3.627 -0.3850 0.0291 -0.9250 36236TIP3 H265283 6.507 5.261 3.619 -2.8690 2.1834 -0.1471 36237TIP3 OH265284 4.400 1.755 4.429 -0.3980 0.2737 0.1143 36237TIP3 H165285 4.372 1.823 4.368 -1.1973 -1.3795 -1.4357 36237TIP3 H265286 4.495 1.767 4.437 -0.3030 0.6180 -1.3315 36238TIP3 OH265287 7.249 10.546 3.215 0.5243 -0.5881 0.5383 36238TIP3 H165288 7.224 10.456 3.233 1.4970 -0.7658 1.0891 36238TIP3 H265289 7.299 10.541 3.133 0.0059 -0.4408 0.2049 36239TIP3 OH265290 7.348 2.581 0.862 -0.6284 0.6985 0.9533 36239TIP3 H165291 7.292 2.513 0.826 1.3091 -0.6771 0.3499 36239TIP3 H265292 7.320 2.590 0.953 -0.4947 -1.4468 1.2568 36240TIP3 OH265293 0.668 0.004 13.616 -0.0673 0.7854 -0.1404 36240TIP3 H165294 0.637 0.079 13.565 0.4867 -0.2953 -2.1679 36240TIP3 H265295 0.750 -0.022 13.573 -0.4551 -1.2301 0.2519 36241TIP3 OH265296 8.720 10.781 11.776 -0.0021 0.0669 0.0930 36241TIP3 H165297 8.744 10.720 11.845 1.1023 0.0253 -0.3136 36241TIP3 H265298 8.799 10.833 11.761 -0.0561 -0.2599 -1.4773 36242TIP3 OH265299 3.198 9.498 1.772 -0.0430 -0.0254 0.2360 36242TIP3 H165300 3.248 9.457 1.843 0.2172 -0.1163 0.0029 36242TIP3 H265301 3.256 9.492 1.696 0.1688 1.1702 0.2976 36243TIP3 OH265302 3.446 4.145 2.570 0.4388 0.0061 0.1263 36243TIP3 H165303 3.480 4.213 2.512 0.4093 -0.0749 0.0130 36243TIP3 H265304 3.351 4.155 2.566 0.4446 0.1803 0.3796 36244TIP3 OH265305 0.468 3.847 3.840 0.2530 -0.2013 -0.7150 36244TIP3 H165306 0.453 3.939 3.862 0.3991 0.3613 -2.7579 36244TIP3 H265307 0.503 3.809 3.920 -1.8191 0.9733 0.8735 36245TIP3 OH265308 7.885 1.180 9.049 -0.1805 0.6290 -0.4954 36245TIP3 H165309 7.809 1.207 8.997 0.9983 0.6006 -2.3185 36245TIP3 H265310 7.924 1.108 8.999 0.5803 0.0605 0.8483 36246TIP3 OH265311 2.478 2.964 0.030 0.7174 0.0426 -0.3153 36246TIP3 H165312 2.551 2.906 0.008 1.2557 -0.2966 2.0751 36246TIP3 H265313 2.502 3.002 0.115 -0.8078 1.7987 -0.6041 36247TIP3 OH265314 3.624 4.183 3.737 0.3436 0.2678 -0.0959 36247TIP3 H165315 3.598 4.235 3.661 -1.6843 0.3279 0.5647 36247TIP3 H265316 3.609 4.241 3.812 -0.3325 -0.6705 0.5251 36248TIP3 OH265317 0.860 1.766 13.517 -0.3104 0.0364 1.1609 36248TIP3 H165318 0.793 1.700 13.533 0.4639 -0.3074 3.2628 36248TIP3 H265319 0.814 1.850 13.526 -1.2444 -0.1279 -1.2963 36249TIP3 OH265320 8.951 1.993 4.073 0.1404 0.1391 -0.1695 36249TIP3 H165321 8.875 2.027 4.119 -0.1143 -0.8784 0.1890 36249TIP3 H265322 8.956 2.045 3.993 0.0107 1.2757 0.5317 36250TIP3 OH265323 7.467 11.199 11.794 -0.3689 0.2251 -0.3406 36250TIP3 H165324 7.532 11.250 11.745 0.3784 1.1245 1.4900 36250TIP3 H265325 7.482 11.109 11.768 1.1857 0.5003 -0.4607 36251TIP3 OH265326 4.728 0.271 4.983 0.2530 -0.0682 -0.5457 36251TIP3 H165327 4.794 0.205 4.963 1.6801 0.5298 1.7554 36251TIP3 H265328 4.753 0.305 5.069 -1.9285 1.6327 -0.4758 36252TIP3 OH265329 5.739 9.953 2.359 0.0538 -0.2007 -0.7978 36252TIP3 H165330 5.660 9.913 2.396 -0.5606 1.4667 -0.2056 36252TIP3 H265331 5.793 9.879 2.332 -0.7120 -1.4450 0.8881 36253TIP3 OH265332 6.056 4.679 13.519 -0.0479 0.1353 0.4098 36253TIP3 H165333 5.995 4.631 13.464 -0.2434 0.6138 0.2074 36253TIP3 H265334 6.111 4.611 13.559 0.2967 -0.1893 -0.6021 36254TIP3 OH265335 0.429 0.096 3.781 -0.3120 0.4417 0.1998 36254TIP3 H165336 0.340 0.060 3.789 0.0984 -0.8070 -0.4924 36254TIP3 H265337 0.438 0.155 3.855 -1.0333 -0.9400 1.4384 36255TIP3 OH265338 5.925 7.310 2.901 -0.9565 -0.5289 -0.0504 36255TIP3 H165339 5.858 7.301 2.969 0.2740 -3.0109 0.9506 36255TIP3 H265340 6.008 7.298 2.948 -0.0389 -1.5285 -1.8490 36256TIP3 OH265341 1.454 6.482 10.754 0.0403 -0.1098 -0.3818 36256TIP3 H165342 1.410 6.561 10.725 1.7322 0.7460 -0.7639 36256TIP3 H265343 1.534 6.513 10.797 1.0091 -1.5958 -0.9904 36257TIP3 OH265344 2.210 10.246 9.718 -0.1045 0.0145 -0.5828 36257TIP3 H165345 2.120 10.224 9.740 -0.0591 -0.6071 -0.9929 36257TIP3 H265346 2.209 10.342 9.706 -0.1587 0.3684 1.8625 36258TIP3 OH265347 10.686 10.324 4.808 1.0997 -0.4749 0.4674 36258TIP3 H165348 10.778 10.306 4.829 1.5543 2.2792 1.1565 36258TIP3 H265349 10.662 10.398 4.863 -0.9313 0.1685 -1.1413 36259TIP3 OH265350 9.937 3.542 1.765 0.7253 0.2513 0.3783 36259TIP3 H165351 9.995 3.594 1.821 3.0354 -0.7242 -0.9450 36259TIP3 H265352 9.996 3.482 1.720 -1.6733 -2.6001 0.7944 36260TIP3 OH265353 11.530 10.006 0.265 -0.6863 0.2665 0.0331 36260TIP3 H165354 11.599 10.071 0.253 -0.4728 0.2159 0.9778 36260TIP3 H265355 11.571 9.934 0.311 -1.2076 -0.0570 0.0047 36261TIP3 OH265356 5.808 3.435 13.220 0.0780 -0.2853 0.3387 36261TIP3 H165357 5.880 3.490 13.249 -0.0528 0.3926 -0.5917 36261TIP3 H265358 5.805 3.447 13.125 -2.1322 0.8388 0.4807 36262TIP3 OH265359 5.152 3.451 0.253 -0.0794 -0.3679 0.2522 36262TIP3 H165360 5.119 3.386 0.315 -1.0881 -0.7405 -0.6244 36262TIP3 H265361 5.231 3.412 0.217 -1.6596 -2.0719 -1.6553 36263TIP3 OH265362 1.426 7.921 3.081 -0.1509 -0.0460 0.4629 36263TIP3 H165363 1.419 7.975 3.159 1.6952 1.3429 -0.2587 36263TIP3 H265364 1.487 7.968 3.025 -1.2435 -1.1061 -1.7477 36264TIP3 OH265365 7.716 1.144 2.467 -0.2466 0.2882 0.1825 36264TIP3 H165366 7.632 1.142 2.514 -0.2877 -0.8135 0.0793 36264TIP3 H265367 7.742 1.237 2.468 -1.0457 0.5129 0.9519 36265TIP3 OH265368 6.326 9.705 12.975 0.6289 -0.3211 0.2569 36265TIP3 H165369 6.266 9.740 13.042 0.6014 -0.5477 0.3493 36265TIP3 H265370 6.376 9.637 13.020 1.0040 -0.0891 0.1959 36266TIP3 OH265371 2.933 10.890 12.051 -0.4345 -0.0931 0.0269 36266TIP3 H165372 2.974 10.948 12.114 0.8847 -0.0221 -0.8537 36266TIP3 H265373 3.006 10.842 12.011 -1.0454 0.8868 -2.4556 36267TIP3 OH265374 9.955 5.873 3.459 0.0530 0.5246 0.1672 36267TIP3 H165375 9.923 5.851 3.546 -2.5464 0.7996 -0.6219 36267TIP3 H265376 9.921 5.803 3.403 0.0196 1.3571 -0.8920 36268TIP3 OH265377 1.688 11.098 4.479 -0.5225 0.0961 -0.3932 36268TIP3 H165378 1.627 11.108 4.552 1.2263 -1.0517 1.3144 36268TIP3 H265379 1.634 11.109 4.401 -2.4848 1.2848 1.0452 36269TIP3 OH265380 11.014 8.638 12.950 -0.0336 -0.1911 -0.7977 36269TIP3 H165381 11.016 8.712 12.889 -1.0144 1.0799 0.6251 36269TIP3 H265382 11.078 8.662 13.018 -0.0722 -0.8491 -0.5288 36270TIP3 OH265383 1.857 1.983 0.479 -0.7568 0.1070 -1.0403 36270TIP3 H165384 1.816 1.898 0.464 1.3296 -1.2549 0.2983 36270TIP3 H265385 1.951 1.966 0.464 0.1018 1.3354 2.1832 36271TIP3 OH265386 5.862 1.924 0.419 -0.7692 -0.1476 0.1294 36271TIP3 H165387 5.771 1.941 0.396 -1.4511 -1.7372 1.4583 36271TIP3 H265388 5.897 2.009 0.446 -1.4647 0.7137 -1.5380 36272TIP3 OH265389 10.723 5.717 0.705 -0.6829 -0.1260 -0.3880 36272TIP3 H165390 10.662 5.783 0.739 -0.4523 -0.4969 0.8181 36272TIP3 H265391 10.703 5.639 0.757 1.2172 -0.0814 0.4824 36273TIP3 OH265392 1.171 1.061 10.864 -0.2490 0.8034 -0.0302 36273TIP3 H165393 1.117 0.982 10.870 0.4227 0.2264 -1.1807 36273TIP3 H265394 1.220 1.063 10.947 0.5971 -0.6669 -0.4574 36274TIP3 OH265395 4.710 1.663 4.106 0.1503 -0.3538 -0.4256 36274TIP3 H165396 4.794 1.681 4.064 0.2784 1.2557 0.4593 36274TIP3 H265397 4.684 1.578 4.071 1.1787 0.0327 -2.2302 36275TIP3 OH265398 9.672 5.293 11.545 -0.0312 0.1107 0.2965 36275TIP3 H165399 9.717 5.336 11.472 0.7627 -1.6990 -0.3398 36275TIP3 H265400 9.681 5.199 11.527 -2.8279 -0.3859 0.8849 36276TIP3 OH265401 2.848 8.328 3.169 0.7297 0.3294 -0.1277 36276TIP3 H165402 2.758 8.305 3.147 0.7773 0.9389 -1.0305 36276TIP3 H265403 2.892 8.245 3.186 0.9954 -0.3816 -3.6014 36277TIP3 OH265404 2.898 5.565 13.623 -0.1020 0.3777 -0.0349 36277TIP3 H165405 2.876 5.513 13.546 -0.7330 0.4430 0.1003 36277TIP3 H265406 2.868 5.512 13.697 0.1380 0.4956 0.1475 36278TIP3 OH265407 7.772 3.925 1.029 -0.2217 -0.5865 0.3816 36278TIP3 H165408 7.866 3.908 1.033 -0.0748 0.1764 0.4521 36278TIP3 H265409 7.755 3.983 1.104 -0.6367 -0.2677 0.0476 36279TIP3 OH265410 2.367 10.485 1.084 0.0162 -0.8394 -0.0917 36279TIP3 H165411 2.390 10.519 1.170 2.0830 -0.6289 -0.6681 36279TIP3 H265412 2.352 10.392 1.098 -2.7073 -0.3116 0.9744 36280TIP3 OH265413 0.907 10.829 0.662 0.3250 -0.1170 0.0215 36280TIP3 H165414 0.910 10.904 0.722 0.5378 -1.2690 1.4937 36280TIP3 H265415 0.816 10.799 0.666 0.5095 -0.6510 0.3750 36281TIP3 OH265416 7.228 7.846 3.435 0.0663 -0.3951 0.0479 36281TIP3 H165417 7.309 7.796 3.433 -1.7317 -3.5668 -0.7878 36281TIP3 H265418 7.248 7.927 3.389 2.6820 -1.1394 -0.2800 36282TIP3 OH265419 9.395 6.043 1.086 -0.4784 -0.3648 0.4665 36282TIP3 H165420 9.444 6.016 1.164 0.2988 -2.3801 -0.6246 36282TIP3 H265421 9.400 6.138 1.086 1.4731 -0.4086 1.6585 36283TIP3 OH265422 10.808 8.164 10.040 0.3522 -0.5201 0.3804 36283TIP3 H165423 10.766 8.210 9.967 2.0003 1.3093 0.5125 36283TIP3 H265424 10.756 8.187 10.117 -0.2296 -0.8497 0.0940 36284TIP3 OH265425 11.252 10.570 3.661 0.1103 0.3063 -0.5475 36284TIP3 H165426 11.205 10.548 3.581 0.1621 -2.3624 0.0756 36284TIP3 H265427 11.345 10.563 3.637 0.1801 1.6609 -0.7620 36285TIP3 OH265428 9.723 3.706 2.356 -0.1594 -0.3045 0.1541 36285TIP3 H165429 9.791 3.710 2.424 0.6144 0.5977 -0.6451 36285TIP3 H265430 9.641 3.698 2.405 0.3558 0.6564 1.2105 36286TIP3 OH265431 0.988 1.293 2.960 0.0777 -0.0405 -0.0531 36286TIP3 H165432 1.082 1.309 2.953 0.1868 -0.5897 0.0715 36286TIP3 H265433 0.981 1.218 3.020 -0.3308 -1.0550 -1.3112 36287TIP3 OH265434 9.150 9.429 0.192 -0.1703 0.0865 0.6926 36287TIP3 H165435 9.104 9.381 0.261 0.1371 0.3309 1.0712 36287TIP3 H265436 9.221 9.475 0.237 0.7491 -0.6621 0.0557 36288TIP3 OH265437 5.498 7.892 2.559 0.2122 0.0623 0.0826 36288TIP3 H165438 5.483 7.800 2.538 -0.5566 0.0835 0.5080 36288TIP3 H265439 5.507 7.894 2.654 1.0634 0.3185 0.0064 36289TIP3 OH265440 2.325 2.033 13.154 -0.2944 -0.1745 -0.4814 36289TIP3 H165441 2.366 1.964 13.207 -1.9055 -0.5646 0.3378 36289TIP3 H265442 2.369 2.113 13.181 -0.9362 -0.3933 1.3713 36290TIP3 OH265443 1.738 3.683 1.499 0.5195 0.4447 -0.2357 36290TIP3 H165444 1.649 3.718 1.491 0.8347 1.0204 -1.3391 36290TIP3 H265445 1.786 3.749 1.548 0.2385 -0.0760 0.7653 36291TIP3 OH265446 2.094 4.164 1.041 -0.7541 0.4298 -0.1419 36291TIP3 H165447 2.118 4.225 0.971 -0.7959 1.5091 0.7590 36291TIP3 H265448 2.000 4.148 1.027 -0.4403 -0.5739 -1.2291 36292TIP3 OH265449 3.879 1.911 3.182 0.2302 0.1228 0.0498 36292TIP3 H165450 3.826 1.872 3.252 1.7552 -0.5760 0.8620 36292TIP3 H265451 3.911 1.836 3.132 0.0569 0.5688 -0.7585 36293TIP3 OH265452 5.412 8.244 3.952 0.6774 -0.0948 -0.2207 36293TIP3 H165453 5.445 8.179 3.890 -0.2776 -0.7875 -0.0389 36293TIP3 H265454 5.441 8.328 3.917 1.7948 -0.6013 -0.5543 36294TIP3 OH265455 9.041 9.250 1.754 -0.0159 -0.4681 0.2885 36294TIP3 H165456 9.061 9.291 1.838 0.8588 0.0545 -0.1516 36294TIP3 H265457 9.108 9.285 1.694 -0.9094 -0.4525 -0.7354 36295TIP3 OH265458 7.196 5.363 2.737 -0.1651 0.3910 0.0451 36295TIP3 H165459 7.221 5.289 2.683 1.1932 -1.2578 2.6848 36295TIP3 H265460 7.116 5.335 2.783 1.0364 -0.0534 1.9927 36296TIP3 OH265461 5.071 6.983 3.166 -0.1399 0.4553 -0.2057 36296TIP3 H165462 4.996 6.926 3.152 0.2902 -1.2029 3.3235 36296TIP3 H265463 5.147 6.932 3.138 -0.0766 1.2716 -1.6418 36297TIP3 OH265464 0.807 9.263 11.803 0.2717 -0.7284 0.3011 36297TIP3 H165465 0.803 9.353 11.835 -0.3881 -0.4308 -0.5740 36297TIP3 H265466 0.835 9.271 11.711 0.3716 -1.4301 0.2592 36298TIP3 OH265467 5.041 8.643 12.305 0.1142 -0.6164 0.5693 36298TIP3 H165468 4.972 8.701 12.338 1.0597 -0.3196 2.1201 36298TIP3 H265469 5.040 8.568 12.363 -0.4431 -1.7349 -0.8367 36299TIP3 OH265470 11.591 9.716 1.448 -0.0299 -0.0884 -0.6886 36299TIP3 H165471 11.536 9.746 1.376 -2.5406 -2.6939 -0.0254 36299TIP3 H265472 11.578 9.781 1.517 -1.5438 -0.1299 -0.9061 36300TIP3 OH265473 4.308 10.971 4.303 -0.3552 -0.4458 0.9488 36300TIP3 H165474 4.231 11.026 4.313 -0.7773 -1.1730 1.9723 36300TIP3 H265475 4.332 10.948 4.393 0.2322 -1.3410 0.5769 36301TIP3 OH265476 10.560 2.546 2.978 0.1913 -0.6300 -0.5068 36301TIP3 H165477 10.577 2.490 2.902 1.0978 -0.4786 -0.4260 36301TIP3 H265478 10.490 2.605 2.949 -2.2428 -3.0329 0.0488 36302TIP3 OH265479 4.379 1.021 3.388 -1.1573 0.2434 -0.2089 36302TIP3 H165480 4.335 0.944 3.423 -1.6022 -0.2043 -1.7087 36302TIP3 H265481 4.375 1.085 3.459 -0.6990 -1.1221 1.1023 36303TIP3 OH265482 4.939 5.955 3.106 0.3489 0.4248 0.6688 36303TIP3 H165483 5.003 5.998 3.050 -0.4227 0.5637 -0.1400 36303TIP3 H265484 4.919 5.873 3.061 -1.3086 1.1637 -0.0409 36304TIP3 OH265485 2.886 2.514 13.625 -0.6675 0.1393 -0.2463 36304TIP3 H165486 2.825 2.451 13.584 -0.3515 -0.2002 -0.2050 36304TIP3 H265487 2.940 2.460 13.683 -0.0039 0.3597 -0.6529 36305TIP3 OH265488 2.290 9.402 2.019 0.0197 -0.3814 -0.1418 36305TIP3 H165489 2.235 9.350 1.960 -0.8102 -0.7560 0.9259 36305TIP3 H265490 2.245 9.486 2.027 -1.3138 -1.2120 1.9470 36306TIP3 OH265491 0.714 11.445 4.507 -0.2768 -0.0901 0.1759 36306TIP3 H165492 0.740 11.404 4.424 -0.7961 -2.1722 0.9809 36306TIP3 H265493 0.626 11.409 4.524 0.0211 -0.0851 1.8588 36307TIP3 OH265494 10.370 3.807 3.158 -0.2141 0.3615 0.0133 36307TIP3 H165495 10.311 3.871 3.117 0.7503 1.5618 0.4421 36307TIP3 H265496 10.449 3.809 3.104 -0.6129 -1.4320 -0.7115 36308TIP3 OH265497 6.671 11.053 10.524 -0.0578 -0.6483 -0.3094 36308TIP3 H165498 6.708 10.964 10.523 0.4369 -0.4554 0.1178 36308TIP3 H265499 6.746 11.110 10.508 -0.2313 -0.2695 0.2018 36309TIP3 OH265500 11.486 8.519 13.637 -0.6307 -0.3129 0.1587 36309TIP3 H165501 11.490 8.424 13.651 2.5336 -0.3797 -0.6567 36309TIP3 H265502 11.450 8.528 13.548 1.7597 -0.9497 -0.9422 36310TIP3 OH265503 7.015 6.859 2.990 -0.2061 -0.6193 0.1725 36310TIP3 H165504 7.064 6.935 3.021 0.1932 -0.7669 -0.0743 36310TIP3 H265505 7.077 6.786 2.998 0.4058 -0.4368 -2.2237 36311TIP3 OH265506 9.490 7.024 4.262 -0.6429 -0.2473 0.0215 36311TIP3 H165507 9.460 7.026 4.353 1.7823 0.2062 0.8897 36311TIP3 H265508 9.542 7.103 4.253 1.9344 -1.9129 -0.6910 36312TIP3 OH265509 7.459 5.518 3.328 -0.5309 -0.5500 -0.0822 36312TIP3 H165510 7.477 5.475 3.244 -1.3693 -0.2955 -0.4012 36312TIP3 H265511 7.541 5.511 3.376 -0.6314 -2.4670 -0.1254 36313TIP3 OH265512 9.960 2.217 4.792 0.0773 0.5204 0.3633 36313TIP3 H165513 9.946 2.240 4.883 0.1299 2.1310 -0.0127 36313TIP3 H265514 10.051 2.239 4.775 1.0914 -2.8391 0.7540 36314TIP3 OH265515 4.826 9.118 2.440 0.5837 0.0670 0.1425 36314TIP3 H165516 4.863 9.043 2.393 -0.2575 0.8486 -1.8800 36314TIP3 H265517 4.824 9.188 2.375 2.1351 2.1503 2.1877 36315TIP3 OH265518 9.247 2.941 4.401 0.0266 -0.3479 0.0055 36315TIP3 H165519 9.278 2.908 4.485 2.3938 1.8643 0.1380 36315TIP3 H265520 9.205 3.024 4.422 0.3009 0.0454 -0.9407 36316TIP3 OH265521 1.598 5.403 2.882 0.5358 0.1511 -0.0821 36316TIP3 H165522 1.604 5.476 2.944 1.5246 -0.0728 0.1045 36316TIP3 H265523 1.506 5.400 2.857 0.1072 0.2358 1.3971 36317TIP3 OH265524 10.012 10.588 3.903 -0.4619 0.0047 0.4526 36317TIP3 H165525 10.103 10.583 3.932 -0.1004 -1.1028 -0.8060 36317TIP3 H265526 10.016 10.579 3.808 -1.8737 0.2209 0.3450 36318TIP3 OH265527 5.240 2.492 2.351 -0.4932 0.1320 0.2994 36318TIP3 H165528 5.264 2.562 2.412 0.7184 0.5413 -0.5874 36318TIP3 H265529 5.146 2.502 2.338 -0.3589 1.5477 0.2723 36319TIP3 OH265530 1.484 0.756 5.339 0.2563 -0.3221 -0.0917 36319TIP3 H165531 1.451 0.692 5.402 0.5433 -0.0866 0.3084 36319TIP3 H265532 1.414 0.820 5.331 -0.1821 -0.8799 -0.7800 36320TIP3 OH265533 10.126 6.184 4.025 0.0159 0.0233 -0.3406 36320TIP3 H165534 10.095 6.112 3.970 1.5392 -0.6442 -0.3551 36320TIP3 H265535 10.206 6.151 4.066 -0.3539 0.9809 1.2624 36321TIP3 OH265536 1.964 3.748 0.621 -0.0965 -0.3874 0.4125 36321TIP3 H165537 1.923 3.768 0.537 1.6513 1.0326 -0.1771 36321TIP3 H265538 1.994 3.657 0.613 0.9204 0.0426 -0.9053 36322TIP3 OH265539 7.427 11.423 10.138 -0.0781 -0.1599 0.1905 36322TIP3 H165540 7.469 11.341 10.110 -1.9124 -1.0722 -0.0083 36322TIP3 H265541 7.498 11.487 10.136 1.7606 -2.0048 1.7092 36323TIP3 OH265542 4.876 1.229 13.475 0.1247 0.1866 0.1864 36323TIP3 H165543 4.797 1.275 13.450 -0.4599 -0.2011 1.2662 36323TIP3 H265544 4.947 1.290 13.455 -0.4448 0.5863 -0.6690 36324TIP3 OH265545 7.203 9.354 1.172 0.3565 -0.4912 -0.3322 36324TIP3 H165546 7.149 9.316 1.241 0.3566 -2.0524 -1.1608 36324TIP3 H265547 7.229 9.440 1.207 -0.2339 -0.9356 1.2867 36325TIP3 OH265548 4.695 2.048 2.099 -0.1262 -0.0965 0.0063 36325TIP3 H165549 4.727 2.136 2.081 0.6277 -0.4029 -0.1729 36325TIP3 H265550 4.746 2.019 2.175 -0.7765 -0.1621 0.4266 36326TIP3 OH265551 1.938 0.825 5.599 0.3700 1.1401 -0.3653 36326TIP3 H165552 1.874 0.847 5.532 0.1617 1.0188 -0.2081 36326TIP3 H265553 1.906 0.743 5.637 -0.6110 2.1881 1.2178 36327TIP3 OH265554 6.542 2.815 12.325 0.0302 1.0773 0.2315 36327TIP3 H165555 6.455 2.774 12.325 0.3857 0.1968 2.3962 36327TIP3 H265556 6.583 2.784 12.244 -0.8321 -0.4595 0.3372 36328TIP3 OH265557 4.028 1.605 3.935 0.1015 0.0320 -0.1851 36328TIP3 H165558 3.957 1.551 3.969 0.6019 -0.4445 0.1181 36328TIP3 H265559 4.100 1.544 3.920 0.4571 0.5104 -0.4775 36329TIP3 OH265560 6.656 1.285 10.982 0.7241 0.1636 0.5092 36329TIP3 H165561 6.743 1.268 10.947 -0.3841 -0.4218 -2.1959 36329TIP3 H265562 6.670 1.345 11.055 3.2480 1.2800 -0.8009 36330TIP3 OH265563 10.282 11.043 2.857 0.3319 0.3087 0.1273 36330TIP3 H165564 10.351 10.986 2.890 -0.3225 -1.6245 -1.5968 36330TIP3 H265565 10.229 10.986 2.801 -1.7327 2.0928 0.1240 36331TIP3 OH265566 7.882 10.621 3.246 -0.3687 0.2559 -0.2511 36331TIP3 H165567 7.955 10.585 3.195 -1.7576 -1.6348 -0.9920 36331TIP3 H265568 7.817 10.646 3.180 -1.3307 -0.2495 0.4803 36332TIP3 OH265569 9.460 2.840 2.678 0.3643 -0.4691 -0.8229 36332TIP3 H165570 9.481 2.812 2.588 0.4528 -2.4056 -0.2445 36332TIP3 H265571 9.365 2.832 2.683 0.1262 1.4449 -1.2600 36333TIP3 OH265572 6.058 7.933 0.772 0.3741 -0.3584 -0.1832 36333TIP3 H165573 6.036 7.855 0.721 -1.1593 -0.3092 0.3477 36333TIP3 H265574 6.036 7.910 0.862 0.5845 0.4391 0.0859 36334TIP3 OH265575 1.930 8.670 3.252 -0.1801 -0.4431 -0.2216 36334TIP3 H165576 1.980 8.593 3.224 1.1996 0.0222 0.8391 36334TIP3 H265577 1.996 8.735 3.275 -1.2092 -0.0659 2.0018 36335TIP3 OH265578 9.703 1.741 3.346 0.4770 0.2068 0.0317 36335TIP3 H165579 9.643 1.699 3.284 -0.7158 3.1733 -1.0192 36335TIP3 H265580 9.699 1.686 3.423 -0.8881 -1.6320 -1.2470 36336TIP3 OH265581 3.192 0.489 5.407 0.1202 -0.2627 -0.4078 36336TIP3 H165582 3.218 0.409 5.452 -0.3031 -0.8346 -1.1452 36336TIP3 H265583 3.175 0.552 5.477 -0.2069 -1.0291 0.2212 36337TIP3 OH265584 1.657 4.245 13.042 0.1238 -0.1192 -0.0103 36337TIP3 H165585 1.704 4.308 12.987 -0.1793 2.0786 2.1144 36337TIP3 H265586 1.719 4.174 13.055 1.3181 0.7652 -0.6490 36338TIP3 OH265587 2.826 5.796 3.991 0.0812 -0.7568 -0.1669 36338TIP3 H165588 2.921 5.802 3.978 0.5286 -2.0472 2.0978 36338TIP3 H265589 2.809 5.702 3.993 -1.5449 -0.5643 -2.0918 36339TIP3 OH265590 6.937 0.814 12.571 -0.2446 -0.2136 0.4249 36339TIP3 H165591 6.970 0.879 12.634 1.4864 -0.6550 0.0036 36339TIP3 H265592 6.993 0.738 12.584 -1.3002 -1.1005 -0.1392 36340TIP3 OH265593 7.185 8.245 2.679 -0.1204 0.8533 -0.2306 36340TIP3 H165594 7.167 8.228 2.772 0.3355 1.7305 0.0262 36340TIP3 H265595 7.262 8.192 2.659 -1.9777 -1.7626 -0.9487 36341TIP3 OH265596 5.075 4.810 1.822 0.1316 0.5420 0.0252 36341TIP3 H165597 5.046 4.778 1.736 -0.0547 -1.7686 0.8906 36341TIP3 H265598 5.079 4.905 1.811 -1.9796 0.5031 -1.9170 36342TIP3 OH265599 9.473 9.003 2.363 0.4791 -0.0545 -0.5234 36342TIP3 H165600 9.458 8.921 2.409 0.5767 0.3250 0.1973 36342TIP3 H265601 9.412 9.065 2.403 0.3432 0.2029 -1.1188 36343TIP3 OH265602 3.247 11.050 13.141 -0.6265 -0.1509 0.4845 36343TIP3 H165603 3.248 11.045 13.045 -1.0506 0.3515 0.4476 36343TIP3 H265604 3.166 11.005 13.167 -0.7923 0.1935 0.5701 36344TIP3 OH265605 10.072 8.697 4.735 -0.1681 -0.7359 0.3444 36344TIP3 H165606 10.049 8.659 4.651 0.6593 -0.2393 -0.1232 36344TIP3 H265607 10.153 8.652 4.761 2.3360 2.2916 -1.4515 36345TIP3 OH265608 11.370 4.223 2.950 -0.8125 -0.0888 0.2929 36345TIP3 H165609 11.412 4.194 2.869 -1.2480 1.2935 -0.4509 36345TIP3 H265610 11.276 4.218 2.931 -0.9091 0.7526 0.5080 36346TIP3 OH265611 7.010 8.751 4.262 0.0344 -0.3974 0.2108 36346TIP3 H165612 7.012 8.807 4.339 -1.3874 0.1175 -0.0918 36346TIP3 H265613 7.088 8.774 4.212 -1.1389 2.2371 -0.5322 36347TIP3 OH265614 7.963 11.494 5.255 0.0851 -0.0219 -0.8190 36347TIP3 H165615 8.014 11.444 5.192 -0.2017 0.2495 -1.2743 36347TIP3 H265616 7.957 11.582 5.217 1.1671 0.5587 0.2982 36348TIP3 OH265617 6.525 10.936 2.845 -0.3761 -0.1078 0.4227 36348TIP3 H165618 6.462 10.972 2.907 -2.0633 -0.8229 -0.8210 36348TIP3 H265619 6.511 10.985 2.764 0.2766 -0.6689 -0.0447 36349TIP3 OH265620 6.306 0.526 4.106 0.0903 -0.0541 -0.0981 36349TIP3 H165621 6.332 0.598 4.049 -0.4353 1.9226 2.0062 36349TIP3 H265622 6.239 0.479 4.057 2.1502 -0.6729 -2.5219 36350TIP3 OH265623 5.139 8.486 11.367 0.1763 -0.4288 0.0412 36350TIP3 H165624 5.122 8.525 11.281 -1.0949 -1.5349 -0.2343 36350TIP3 H265625 5.070 8.522 11.423 1.1200 0.4431 0.6674 36351TIP3 OH265626 9.344 8.529 12.779 0.4354 -0.6035 0.3091 36351TIP3 H165627 9.408 8.529 12.850 -1.3921 3.5279 2.2829 36351TIP3 H265628 9.262 8.499 12.819 -0.4542 1.0416 -0.1756 36352TIP3 OH265629 9.022 2.502 2.253 0.2056 -0.1604 0.1715 36352TIP3 H165630 8.993 2.550 2.175 1.1155 0.3960 0.1612 36352TIP3 H265631 9.061 2.568 2.309 0.3071 -0.6890 0.7380 36353TIP3 OH265632 8.818 10.625 1.137 0.3644 -0.0913 0.2871 36353TIP3 H165633 8.905 10.586 1.132 -0.7590 -2.6886 -0.8053 36353TIP3 H265634 8.823 10.686 1.211 3.2596 0.4100 -0.2020 36354TIP3 OH265635 7.247 10.843 10.376 -0.0496 -0.1353 -0.4606 36354TIP3 H165636 7.267 10.936 10.392 1.3357 -0.4107 -0.4605 36354TIP3 H265637 7.234 10.837 10.282 -2.3187 0.4214 -0.2386 36355TIP3 OH265638 4.904 1.701 5.101 0.4205 -0.4343 -0.2922 36355TIP3 H165639 4.917 1.611 5.072 0.1744 0.3008 -2.9784 36355TIP3 H265640 4.992 1.736 5.113 0.6083 -0.3276 -1.7952 36356TIP3 OH265641 5.663 4.093 5.238 0.1845 0.3152 -0.5433 36356TIP3 H165642 5.585 4.046 5.209 0.6860 -0.1159 -1.2159 36356TIP3 H265643 5.691 4.046 5.316 0.7963 -0.6454 -1.3222 36357TIP3 OH265644 10.268 3.824 1.642 0.1726 -0.1587 0.7300 36357TIP3 H165645 10.277 3.832 1.737 -1.1004 0.3266 0.8279 36357TIP3 H265646 10.230 3.737 1.629 2.0226 -0.9767 0.5200 36358TIP3 OH265647 1.703 5.349 0.152 0.2565 -0.2238 -0.2215 36358TIP3 H165648 1.671 5.439 0.158 -1.2208 -0.6946 -0.6474 36358TIP3 H265649 1.678 5.320 0.064 0.6968 -1.0621 -0.0841 36359TIP3 OH265650 8.571 1.818 12.368 -0.1311 0.3644 -0.3787 36359TIP3 H165651 8.483 1.807 12.404 -0.9668 0.5622 -2.2341 36359TIP3 H265652 8.556 1.835 12.274 1.8291 1.4836 -0.5302 36360TIP3 OH265653 10.343 6.827 12.358 -0.2618 -0.2896 0.0388 36360TIP3 H165654 10.330 6.873 12.275 -2.6757 0.7241 0.9079 36360TIP3 H265655 10.336 6.895 12.425 0.6760 -1.2449 1.1498 36361TIP3 OH265656 0.596 10.827 1.974 0.0035 -0.0660 -0.7194 36361TIP3 H165657 0.597 10.923 1.973 -1.9223 -0.0237 -0.8583 36361TIP3 H265658 0.678 10.802 1.930 0.6822 1.4945 -0.4101 36362TIP3 OH265659 11.378 9.942 0.684 -0.1662 0.4385 0.4898 36362TIP3 H165660 11.459 9.987 0.661 -0.1268 -0.1723 -0.6200 36362TIP3 H265661 11.312 9.980 0.626 -0.3199 -0.2849 0.1871 36363TIP3 OH265662 1.648 2.496 2.081 -0.3229 0.3333 0.2731 36363TIP3 H165663 1.623 2.469 2.170 -0.6110 -0.9285 -0.1757 36363TIP3 H265664 1.575 2.550 2.050 -0.1164 0.9808 0.8710 36364TIP3 OH265665 7.971 5.608 1.905 0.2005 0.3650 0.1560 36364TIP3 H165666 7.931 5.608 1.992 0.0854 0.0885 0.1042 36364TIP3 H265667 7.897 5.613 1.844 0.0796 -2.0477 -0.0019 36365TIP3 OH265668 4.920 1.706 3.948 0.1179 -0.4505 -0.5233 36365TIP3 H165669 4.997 1.655 3.975 0.8463 1.1444 0.5274 36365TIP3 H265670 4.938 1.730 3.857 1.1930 0.4785 -0.0794 36366TIP3 OH265671 6.570 6.797 3.967 0.1394 -0.9266 -0.1915 36366TIP3 H165672 6.637 6.842 3.916 0.9168 -0.6265 1.0530 36366TIP3 H265673 6.617 6.727 4.012 -0.6866 -1.7034 -0.4945 36367TIP3 OH265674 5.980 3.614 4.037 0.0467 0.1642 -0.3888 36367TIP3 H165675 5.948 3.535 3.993 -1.4952 -1.5641 3.4512 36367TIP3 H265676 5.904 3.649 4.082 1.3295 2.2759 0.2664 36368TIP3 OH265677 2.369 9.503 5.268 -0.4123 -0.3267 0.0033 36368TIP3 H165678 2.423 9.437 5.226 -0.3168 -1.6468 2.0539 36368TIP3 H265679 2.431 9.568 5.301 -0.2377 -0.7577 0.5354 36369TIP3 OH265680 9.907 0.119 3.364 -0.9134 -0.1267 -0.0085 36369TIP3 H165681 9.972 0.119 3.293 -1.0634 0.8690 -0.1574 36369TIP3 H265682 9.876 0.028 3.368 0.2290 -0.5460 -0.1671 36370TIP3 OH265683 3.137 8.929 1.059 -0.7729 0.1665 1.0532 36370TIP3 H165684 3.196 8.962 1.127 -0.3208 0.5613 0.4805 36370TIP3 H265685 3.162 8.837 1.048 -0.0857 0.3926 0.6431 36371TIP3 OH265686 5.098 11.018 2.385 -0.0099 0.9616 -0.1317 36371TIP3 H165687 5.133 10.957 2.451 -1.8102 -2.4336 -2.0020 36371TIP3 H265688 5.165 11.019 2.316 -1.6745 -2.8341 -2.1550 36372TIP3 OH265689 4.424 2.020 2.200 0.2753 0.3715 0.2163 36372TIP3 H165690 4.436 2.075 2.277 0.3450 1.0130 -0.2441 36372TIP3 H265691 4.469 2.067 2.130 -1.1752 0.6298 -0.5791 36373TIP3 OH265692 11.273 4.334 3.923 0.2938 0.3774 -0.4747 36373TIP3 H165693 11.343 4.274 3.950 1.9877 1.7327 -1.6541 36373TIP3 H265694 11.197 4.304 3.972 1.7316 -1.0263 1.0538 36374TIP3 OH265695 3.886 4.399 11.076 -0.3164 -0.1019 0.4892 36374TIP3 H165696 3.980 4.415 11.083 -0.5574 0.6520 2.9775 36374TIP3 H265697 3.877 4.336 11.005 2.0818 -0.3443 0.3331 36375TIP3 OH265698 2.383 0.357 2.434 -0.1781 0.3761 0.2661 36375TIP3 H165699 2.423 0.376 2.349 0.5523 2.3920 1.0122 36375TIP3 H265700 2.453 0.319 2.487 -1.2219 -3.2703 -0.6855 36376TIP3 OH265701 4.658 0.928 1.138 -0.3286 0.2267 0.0317 36376TIP3 H165702 4.604 1.007 1.139 -0.4106 0.1759 -0.3252 36376TIP3 H265703 4.595 0.856 1.144 -0.2189 0.1957 1.1114 36377TIP3 OH265704 8.398 3.710 0.125 -0.1949 0.8518 0.5424 36377TIP3 H165705 8.383 3.616 0.125 0.5624 0.6769 -1.4936 36377TIP3 H265706 8.487 3.720 0.159 0.9303 0.4899 -2.0297 36378TIP3 OH265707 10.584 8.257 12.995 -0.3747 -0.4292 0.0620 36378TIP3 H165708 10.675 8.229 13.003 -0.2538 0.0883 0.5943 36378TIP3 H265709 10.590 8.340 12.946 -0.6367 -0.8065 -0.6244 36379TIP3 OH265710 2.238 7.023 10.832 -0.5359 -0.7964 -0.1500 36379TIP3 H165711 2.211 7.109 10.863 0.9699 -0.7908 1.3003 36379TIP3 H265712 2.183 6.961 10.881 0.7999 -0.7292 1.5435 36380TIP3 OH265713 8.051 7.026 0.236 -0.1073 0.3672 0.4363 36380TIP3 H165714 7.965 7.023 0.194 -0.8507 0.0012 1.9149 36380TIP3 H265715 8.047 6.959 0.305 1.7994 -0.5381 -0.2350 36381TIP3 OH265716 4.470 1.548 4.660 0.1646 -0.0726 0.1847 36381TIP3 H165717 4.546 1.522 4.713 -0.5577 -0.9544 0.8318 36381TIP3 H265718 4.417 1.601 4.719 0.8386 1.5637 -0.6418 36382TIP3 OH265719 0.637 3.132 3.513 0.3828 -0.1088 -0.6431 36382TIP3 H165720 0.656 3.177 3.431 3.0591 -1.4467 -0.8743 36382TIP3 H265721 0.635 3.202 3.579 -2.3947 1.0527 -1.8271 36383TIP3 OH265722 9.806 1.137 4.572 0.2180 0.1139 -0.4041 36383TIP3 H165723 9.801 1.048 4.539 -1.2147 -0.9949 2.4066 36383TIP3 H265724 9.721 1.176 4.550 -0.1659 -0.1300 0.6031 36384TIP3 OH265725 2.968 0.499 5.639 -0.2327 -0.0635 -0.3966 36384TIP3 H165726 2.954 0.440 5.713 0.0244 1.2804 0.7454 36384TIP3 H265727 2.889 0.489 5.586 0.2996 -2.2979 -0.8805 36385TIP3 OH265728 4.326 10.568 3.037 -0.4219 0.2349 0.5834 36385TIP3 H165729 4.286 10.577 2.951 0.9743 0.7381 -0.0466 36385TIP3 H265730 4.366 10.653 3.054 -0.2374 -0.0243 1.5031 36386TIP3 OH265731 5.944 4.346 3.125 0.1696 0.2627 -0.5792 36386TIP3 H165732 5.953 4.440 3.144 0.0478 0.5962 -2.0884 36386TIP3 H265733 5.855 4.325 3.154 0.9795 0.0160 1.9927 36387TIP3 OH265734 2.670 0.765 2.603 -0.0318 -0.0338 0.0820 36387TIP3 H165735 2.665 0.857 2.626 -0.9712 0.1738 -0.8855 36387TIP3 H265736 2.604 0.722 2.658 -0.2964 0.0291 -0.1842 36388TIP3 OH265737 6.574 6.105 2.283 0.2833 -0.0238 -0.2353 36388TIP3 H165738 6.646 6.139 2.336 0.3136 -2.1002 1.1934 36388TIP3 H265739 6.616 6.074 2.203 0.6407 0.7535 -0.3596 36389TIP3 OH265740 3.202 9.591 9.453 0.1072 -0.4871 -0.4400 36389TIP3 H165741 3.232 9.681 9.459 0.3987 -0.6288 0.5462 36389TIP3 H265742 3.114 9.592 9.491 0.3159 -0.7001 0.0597 36390TIP3 OH265743 1.014 11.288 2.185 -1.1060 0.0522 -0.2478 36390TIP3 H165744 1.021 11.332 2.270 0.1156 0.9899 -0.7998 36390TIP3 H265745 1.082 11.221 2.188 -0.5853 0.5511 -0.7383 36391TIP3 OH265746 7.565 4.088 4.774 -0.0788 -0.2032 0.3306 36391TIP3 H165747 7.584 4.124 4.688 1.0836 -0.4884 0.4544 36391TIP3 H265748 7.478 4.050 4.765 0.0324 -0.2357 -0.7221 36392TIP3 OH265749 7.596 1.861 4.728 0.5502 0.0996 0.0380 36392TIP3 H165750 7.587 1.899 4.815 -1.7609 1.3663 -0.6816 36392TIP3 H265751 7.521 1.803 4.719 1.0099 -0.3714 -0.9557 36393TIP3 OH265752 1.187 9.450 4.804 -0.1434 -0.0678 -0.0999 36393TIP3 H165753 1.095 9.474 4.801 -0.3655 -0.9714 -2.2423 36393TIP3 H265754 1.233 9.524 4.765 0.0831 0.4199 1.0454 36394TIP3 OH265755 10.644 9.881 2.531 -1.2341 0.2524 0.1289 36394TIP3 H165756 10.575 9.937 2.496 -1.1181 0.7646 0.7059 36394TIP3 H265757 10.603 9.795 2.538 -2.1055 0.7344 1.3018 36395TIP3 OH265758 8.551 9.202 10.932 -0.4258 -0.3438 0.2581 36395TIP3 H165759 8.583 9.237 11.015 2.1114 1.9778 -1.5088 36395TIP3 H265760 8.627 9.209 10.873 -2.2141 -1.5362 -2.3633 36396TIP3 OH265761 1.039 5.503 3.878 0.2204 0.5909 -0.8374 36396TIP3 H165762 1.129 5.523 3.852 -0.2881 0.3808 -2.9399 36396TIP3 H265763 1.000 5.589 3.895 0.8293 0.6765 0.2163 36397TIP3 OH265764 9.865 6.571 4.490 0.4712 0.4327 0.0534 36397TIP3 H165765 9.916 6.506 4.538 0.4959 1.0075 0.8238 36397TIP3 H265766 9.926 6.642 4.472 0.3870 0.3452 -0.5778 36398TIP3 OH265767 0.733 1.596 1.629 -0.2002 0.0692 -0.9494 36398TIP3 H165768 0.704 1.511 1.662 -0.5422 0.1645 -1.0019 36398TIP3 H265769 0.769 1.641 1.706 0.5634 -0.3627 -1.0447 36399TIP3 OH265770 2.632 4.088 2.027 0.2439 0.4410 0.5641 36399TIP3 H165771 2.580 4.022 1.982 -0.4363 0.8341 0.7551 36399TIP3 H265772 2.645 4.053 2.115 -1.9363 1.4428 1.3753 36400TIP3 OH265773 11.541 4.751 3.458 -0.0845 -0.2766 -0.3411 36400TIP3 H165774 11.485 4.720 3.387 -0.8518 -0.7736 0.4711 36400TIP3 H265775 11.513 4.841 3.474 -1.9191 -1.0586 1.2423 36401TIP3 OH265776 2.514 11.304 4.767 -0.6112 0.1233 0.1084 36401TIP3 H165777 2.511 11.297 4.672 -1.9753 0.3543 0.1114 36401TIP3 H265778 2.583 11.369 4.785 -0.7517 0.5140 -0.7434 36402TIP3 OH265779 3.953 5.826 3.959 -0.0012 0.2573 0.0413 36402TIP3 H165780 3.991 5.768 3.893 -0.2158 1.6239 -1.3485 36402TIP3 H265781 4.028 5.871 3.998 0.0820 -0.0804 0.2718 36403TIP3 OH265782 3.105 0.319 4.559 0.3356 0.1956 -0.5397 36403TIP3 H165783 3.038 0.384 4.581 1.1493 1.0645 -0.5556 36403TIP3 H265784 3.093 0.250 4.624 -1.6095 -0.4565 -1.5068 36404TIP3 OH265785 4.767 0.762 3.697 -0.6138 0.0836 -0.6233 36404TIP3 H165786 4.743 0.844 3.653 -0.2420 -0.4036 -1.7730 36404TIP3 H265787 4.725 0.693 3.646 -0.7741 -0.4637 0.2277 36405TIP3 OH265788 11.575 3.350 9.134 -0.3710 -0.2348 -0.0146 36405TIP3 H165789 11.634 3.425 9.134 0.0995 -0.6037 0.1184 36405TIP3 H265790 11.557 3.334 9.041 0.2000 -0.4818 -0.0838 36406TIP3 OH265791 8.688 10.730 3.879 0.1959 0.1227 -0.0664 36406TIP3 H165792 8.777 10.765 3.881 0.2246 0.4391 -2.9472 36406TIP3 H265793 8.699 10.636 3.866 0.1205 0.1527 -0.3562 36407TIP3 OH265794 5.446 1.794 9.844 0.0759 -0.6429 -0.4311 36407TIP3 H165795 5.481 1.784 9.932 -1.6791 1.3164 0.5987 36407TIP3 H265796 5.452 1.888 9.826 2.2336 -1.1817 -3.2992 36408TIP3 OH265797 8.748 9.438 1.520 -0.1994 0.5592 0.0288 36408TIP3 H165798 8.732 9.391 1.602 1.6717 1.4592 0.9754 36408TIP3 H265799 8.665 9.481 1.500 -1.9408 -2.8644 -0.7723 36409TIP3 OH265800 3.111 7.007 11.205 0.2321 -0.5319 0.1906 36409TIP3 H165801 3.179 6.961 11.255 1.7972 1.6051 0.1624 36409TIP3 H265802 3.158 7.078 11.161 -1.5837 -0.6270 -2.0744 36410TIP3 OH265803 2.042 8.655 0.133 0.4749 -0.4130 -0.0121 36410TIP3 H165804 2.104 8.672 0.204 0.5249 -0.7924 0.0365 36410TIP3 H265805 2.080 8.701 0.057 0.4094 0.0089 0.2111 36411TIP3 OH265806 3.537 5.066 3.876 0.3996 -0.0231 -0.3176 36411TIP3 H165807 3.536 5.122 3.798 0.9008 0.6215 0.1323 36411TIP3 H265808 3.626 5.072 3.909 0.4780 -1.1305 -0.2747 36412TIP3 OH265809 5.169 9.898 3.975 0.0289 -0.4829 -0.2898 36412TIP3 H165810 5.236 9.914 4.041 0.3114 0.2008 -0.7349 36412TIP3 H265811 5.188 9.961 3.906 0.7538 -2.2564 -1.7895 36413TIP3 OH265812 2.943 9.647 0.742 -0.7274 -0.7088 0.4442 36413TIP3 H165813 2.852 9.665 0.766 -1.1113 -1.9472 -0.0407 36413TIP3 H265814 2.991 9.725 0.770 -2.0164 0.1869 0.2070 36414TIP3 OH265815 3.685 10.316 11.167 -0.4442 0.5568 -0.2545 36414TIP3 H165816 3.601 10.344 11.203 -1.3162 -0.4913 -1.3652 36414TIP3 H265817 3.662 10.277 11.083 1.0489 -0.7078 -0.1033 36415TIP3 OH265818 9.515 0.523 13.338 -0.5691 0.1491 -0.1125 36415TIP3 H165819 9.589 0.580 13.320 -1.5597 1.3308 -0.5536 36415TIP3 H265820 9.539 0.439 13.298 1.0738 0.0961 0.8918 36416TIP3 OH265821 6.311 2.661 2.759 0.0372 -0.3605 0.3963 36416TIP3 H165822 6.284 2.583 2.807 0.0105 -1.3196 -1.1207 36416TIP3 H265823 6.244 2.672 2.691 -0.5277 1.5999 1.1717 36417TIP3 OH265824 3.228 7.402 10.842 -0.3940 0.4124 -0.1365 36417TIP3 H165825 3.135 7.410 10.863 -0.4744 -0.3724 -0.1913 36417TIP3 H265826 3.230 7.385 10.748 -0.1873 0.5040 -0.1495 36418TIP3 OH265827 2.844 10.518 3.872 -0.2233 0.1673 -0.3239 36418TIP3 H165828 2.836 10.544 3.781 1.0330 0.4688 -0.3618 36418TIP3 H265829 2.874 10.427 3.868 -0.7279 -0.0070 -0.2046 36419TIP3 OH265830 7.634 1.991 0.110 -0.0161 0.2264 0.0689 36419TIP3 H165831 7.565 2.050 0.139 -1.2030 -1.5278 0.9734 36419TIP3 H265832 7.667 2.030 0.029 -1.5707 1.4914 0.0120 36420TIP3 OH265833 0.658 3.291 13.227 0.0063 -0.2155 0.6807 36420TIP3 H165834 0.596 3.246 13.169 -0.4874 0.8863 0.3383 36420TIP3 H265835 0.608 3.362 13.266 1.3798 1.6037 -0.6939 36421TIP3 OH265836 2.931 7.295 13.474 0.2771 -0.2718 -0.1916 36421TIP3 H165837 2.915 7.205 13.446 -1.4902 0.1976 -0.8301 36421TIP3 H265838 2.875 7.307 13.550 -0.4789 0.6590 -0.8722 36422TIP3 OH265839 3.667 1.982 2.162 -0.3437 -0.4471 -0.8143 36422TIP3 H165840 3.633 2.046 2.099 1.8698 -0.2140 -1.8908 36422TIP3 H265841 3.759 2.006 2.172 0.2541 -2.7443 -0.2954 36423TIP3 OH265842 6.732 7.552 9.956 -0.2194 -0.1422 -0.0509 36423TIP3 H165843 6.813 7.561 9.906 -1.2580 1.1916 -1.6269 36423TIP3 H265844 6.690 7.638 9.948 -1.0362 -0.2913 2.1064 36424TIP3 OH265845 8.127 6.841 13.163 -0.4557 0.4552 0.2646 36424TIP3 H165846 8.077 6.921 13.178 -1.7512 -0.3722 0.4759 36424TIP3 H265847 8.118 6.791 13.245 1.6234 0.7361 0.7276 36425TIP3 OH265848 4.660 1.094 2.108 0.1319 -0.8140 -0.0783 36425TIP3 H165849 4.695 1.160 2.048 -1.4957 -0.9335 -1.2413 36425TIP3 H265850 4.737 1.057 2.151 1.1769 0.8605 -0.4280 36426TIP3 OH265851 3.711 3.712 12.355 -0.8436 0.6959 -0.3331 36426TIP3 H165852 3.725 3.727 12.261 -0.0232 1.6422 -0.0752 36426TIP3 H265853 3.799 3.708 12.393 -1.1689 0.4403 0.4212 36427TIP3 OH265854 2.739 7.342 2.834 -0.0027 0.6653 -0.3811 36427TIP3 H165855 2.653 7.315 2.802 -0.3507 1.2589 0.0147 36427TIP3 H265856 2.720 7.413 2.896 0.5569 -0.9703 1.8060 36428TIP3 OH265857 3.565 9.257 1.204 0.2592 0.2449 0.6842 36428TIP3 H165858 3.635 9.201 1.171 -2.2374 -2.2945 -0.8430 36428TIP3 H265859 3.544 9.221 1.290 1.4502 1.6920 1.6219 36429TIP3 OH265860 6.356 6.612 3.674 -0.2261 -0.5343 -0.0032 36429TIP3 H165861 6.428 6.676 3.675 -1.2708 0.7298 2.2064 36429TIP3 H265862 6.293 6.648 3.612 -0.6695 0.4958 0.9992 36430TIP3 OH265863 1.820 2.341 0.951 0.4170 -0.0945 0.3030 36430TIP3 H165864 1.869 2.320 0.871 0.7796 0.8890 0.2590 36430TIP3 H265865 1.888 2.357 1.016 0.1224 -0.5996 0.7405 36431TIP3 OH265866 8.329 10.948 1.151 -0.0569 -0.2241 0.0141 36431TIP3 H165867 8.354 10.855 1.148 0.6631 -0.0458 0.2682 36431TIP3 H265868 8.241 10.948 1.188 0.0000 -0.7999 0.1613 36432TIP3 OH265869 1.920 11.355 4.871 -0.2076 0.4052 -0.2491 36432TIP3 H165870 1.851 11.415 4.898 -0.8876 0.5936 -2.2418 36432TIP3 H265871 1.874 11.283 4.828 0.6190 -1.3842 1.7212 36433TIP3 OH265872 7.851 0.448 13.438 -0.5376 0.0563 -0.1515 36433TIP3 H165873 7.874 0.485 13.353 -0.6236 0.1313 -0.1425 36433TIP3 H265874 7.857 0.522 13.498 -2.1731 0.4110 -0.3769 36434TIP3 OH265875 7.725 11.163 4.532 -0.0499 0.0152 0.6644 36434TIP3 H165876 7.676 11.130 4.607 -2.2662 -2.1122 -1.5564 36434TIP3 H265877 7.814 11.127 4.544 -0.9498 -2.2108 1.1809 36435TIP3 OH265878 5.072 3.269 12.389 -0.4083 0.1959 0.3908 36435TIP3 H165879 5.013 3.343 12.380 0.2947 0.5667 -1.7380 36435TIP3 H265880 5.015 3.192 12.391 -1.0238 0.6116 -0.6062 36436TIP3 OH265881 9.672 7.140 2.035 0.1741 0.2375 0.1810 36436TIP3 H165882 9.599 7.172 2.089 -0.6664 -0.9608 -0.2141 36436TIP3 H265883 9.664 7.045 2.037 -0.0637 0.1378 -2.2535 36437TIP3 OH265884 4.729 1.391 13.098 0.0433 0.2322 -0.3566 36437TIP3 H165885 4.645 1.393 13.052 -0.3041 -2.2166 0.0337 36437TIP3 H265886 4.713 1.334 13.174 1.9478 0.0882 -0.0248 36438TIP3 OH265887 6.624 0.847 3.510 0.4359 0.1078 0.0089 36438TIP3 H165888 6.562 0.913 3.541 -0.7757 -0.8313 -0.3895 36438TIP3 H265889 6.710 0.884 3.531 -0.2421 1.4704 0.4703 36439TIP3 OH265890 5.006 0.906 0.941 0.2528 -0.3197 -0.1184 36439TIP3 H165891 5.004 1.000 0.925 0.4316 -0.5900 -1.8971 36439TIP3 H265892 5.076 0.874 0.884 -1.0407 -1.7712 -0.9384 36440TIP3 OH265893 10.295 6.574 11.188 -0.1680 0.6554 -0.1128 36440TIP3 H165894 10.206 6.540 11.186 -0.4323 1.3392 -0.1688 36440TIP3 H265895 10.340 6.528 11.117 0.3675 -1.9260 1.7597 36441TIP3 OH265896 6.141 1.244 3.924 -0.2516 0.1729 -0.3436 36441TIP3 H165897 6.211 1.203 3.975 -0.3425 -0.0009 -0.3573 36441TIP3 H265898 6.184 1.316 3.879 0.1094 -0.4506 -1.0211 36442TIP3 OH265899 4.176 8.089 2.677 -0.5378 -0.4883 0.4321 36442TIP3 H165900 4.222 8.139 2.746 -0.3885 0.7809 -0.5477 36442TIP3 H265901 4.239 8.022 2.650 0.7143 1.0792 -0.7202 36443TIP3 OH265902 5.125 5.290 12.352 0.4463 0.8709 0.3212 36443TIP3 H165903 5.115 5.303 12.258 1.2707 0.6625 0.2036 36443TIP3 H265904 5.134 5.378 12.388 1.1443 0.8999 0.0853 36444TIP3 OH265905 7.328 7.089 4.207 -0.0209 0.6987 -0.0218 36444TIP3 H165906 7.254 7.135 4.248 -0.9664 -2.6376 2.5148 36444TIP3 H265907 7.396 7.088 4.275 0.6918 0.0660 -0.7307 36445TIP3 OH265908 4.531 2.207 0.470 0.0996 0.3026 -0.0520 36445TIP3 H165909 4.495 2.196 0.557 -0.7487 1.0556 -0.2948 36445TIP3 H265910 4.615 2.251 0.484 0.1403 0.0874 0.3977 36446TIP3 OH265911 9.588 5.900 4.138 0.5494 -0.5272 -0.2503 36446TIP3 H165912 9.608 5.991 4.117 -0.7960 0.1438 1.2004 36446TIP3 H265913 9.546 5.866 4.059 -0.2899 0.5614 -0.2952 36447TIP3 OH265914 3.082 10.860 1.253 0.0482 -0.0718 0.0779 36447TIP3 H165915 3.008 10.910 1.219 -0.5372 -0.1546 1.1975 36447TIP3 H265916 3.148 10.865 1.183 -0.7151 0.6397 -0.6175 36448TIP3 OH265917 7.870 3.096 12.170 0.5818 -0.0190 -0.0062 36448TIP3 H165918 7.782 3.083 12.134 -0.5323 0.0270 2.4802 36448TIP3 H265919 7.875 3.189 12.189 1.2330 -0.0044 -0.2095 36449TIP3 OH265920 2.030 10.316 1.450 -0.2034 0.0785 -0.0671 36449TIP3 H165921 1.977 10.236 1.447 0.4269 -0.3257 -1.2193 36449TIP3 H265922 1.969 10.386 1.427 -0.6070 -0.1585 0.2605 36450TIP3 OH265923 4.809 10.748 4.234 -0.0238 0.9111 0.2482 36450TIP3 H165924 4.859 10.829 4.221 -0.8101 1.2369 -0.8960 36450TIP3 H265925 4.732 10.759 4.178 -0.4226 -0.3916 0.5269 36451TIP3 OH265926 2.976 11.215 3.237 0.1197 0.4862 -0.2749 36451TIP3 H165927 3.041 11.153 3.204 -1.5609 -0.7498 -1.3682 36451TIP3 H265928 2.914 11.161 3.286 -1.1355 1.3545 -0.8733 36452TIP3 OH265929 8.924 2.753 3.226 0.1544 -0.1134 -0.0296 36452TIP3 H165930 8.868 2.766 3.303 -0.6460 -0.0673 -0.6155 36452TIP3 H265931 9.000 2.707 3.260 -0.7513 -1.2003 0.5815 36453TIP3 OH265932 2.145 11.553 4.955 0.4531 -0.0050 -0.0284 36453TIP3 H165933 2.120 11.645 4.958 0.7912 0.1759 -1.6424 36453TIP3 H265934 2.110 11.516 5.036 -0.0140 1.4501 0.4739 36454TIP3 OH265935 9.597 2.146 12.097 -0.2916 0.3529 0.3686 36454TIP3 H165936 9.568 2.083 12.163 0.9902 -1.4486 -0.7014 36454TIP3 H265937 9.691 2.130 12.089 -0.5312 -0.1714 -2.5169 36455TIP3 OH265938 5.926 2.035 4.667 -0.3731 -0.0330 -0.0831 36455TIP3 H165939 5.933 1.942 4.647 -2.1379 -0.3735 0.6380 36455TIP3 H265940 5.981 2.048 4.744 -1.7134 -0.9775 1.0996 36456TIP3 OH265941 0.306 11.559 11.927 0.0881 -0.1592 0.4960 36456TIP3 H165942 0.387 11.550 11.876 -0.7557 -0.9926 -0.7815 36456TIP3 H265943 0.294 11.653 11.936 1.8263 -0.0156 1.8010 36457TIP3 OH265944 7.296 0.514 2.172 0.5086 -0.4829 -0.2543 36457TIP3 H165945 7.260 0.443 2.119 1.6659 0.3356 -2.2102 36457TIP3 H265946 7.290 0.592 2.117 -2.4529 1.4896 2.4687 36458TIP3 OH265947 1.598 7.086 12.422 -0.8538 0.0512 0.0892 36458TIP3 H165948 1.544 7.056 12.495 -1.5558 -0.1863 -0.5168 36458TIP3 H265949 1.537 7.094 12.348 -0.6723 2.7106 0.1223 36459TIP3 OH265950 6.953 3.912 9.911 -0.0575 -0.1944 -0.5441 36459TIP3 H165951 6.884 3.872 9.858 -0.7121 -0.9145 0.7690 36459TIP3 H265952 6.989 3.838 9.962 1.8177 0.1345 -1.3207 36460TIP3 OH265953 10.649 3.403 0.078 0.0241 0.4186 0.8283 36460TIP3 H165954 10.651 3.375 0.169 -0.5364 -1.4374 0.3084 36460TIP3 H265955 10.742 3.415 0.055 0.1870 0.5137 1.5195 36461TIP3 OH265956 5.312 7.872 1.474 0.2153 -0.5566 0.7020 36461TIP3 H165957 5.402 7.853 1.502 -0.1107 -0.0434 2.1843 36461TIP3 H265958 5.262 7.796 1.505 0.4317 -2.0135 -2.1653 36462TIP3 OH265959 4.608 1.987 9.210 0.1033 -0.6724 0.3696 36462TIP3 H165960 4.518 1.967 9.236 0.0931 -1.2811 -0.1062 36462TIP3 H265961 4.658 1.977 9.291 -0.5106 1.5783 1.0896 36463TIP3 OH265962 8.740 9.602 9.796 -0.1157 0.1884 -0.3674 36463TIP3 H165963 8.792 9.592 9.716 1.9931 -1.2266 1.0842 36463TIP3 H265964 8.803 9.631 9.862 -1.3305 -0.7810 1.2901 36464TIP3 OH265965 0.466 3.195 0.906 0.1806 -0.7961 -0.3313 36464TIP3 H165966 0.414 3.272 0.884 1.7597 0.3613 -0.1911 36464TIP3 H265967 0.406 3.121 0.894 -1.5001 0.4694 -0.0648 36465TIP3 OH265968 5.361 4.781 2.525 -0.0251 0.1924 -0.6647 36465TIP3 H165969 5.424 4.820 2.585 1.4783 -1.1815 -1.2762 36465TIP3 H265970 5.374 4.828 2.443 -0.4603 0.5257 -0.5457 36466TIP3 OH265971 5.077 9.953 4.277 -0.2176 -0.5281 -0.3239 36466TIP3 H165972 5.141 9.914 4.337 0.4074 0.6628 -0.1782 36466TIP3 H265973 5.019 10.004 4.334 0.4683 0.7319 -0.7165 36467TIP3 OH265974 7.026 4.206 3.455 0.1088 0.2137 0.2146 36467TIP3 H165975 7.109 4.251 3.472 -0.7153 2.0776 -0.3698 36467TIP3 H265976 7.029 4.185 3.361 -0.3615 0.9659 0.0199 36468TIP3 OH265977 3.735 2.330 2.679 -0.7955 -0.1713 -0.2908 36468TIP3 H165978 3.803 2.270 2.709 0.0124 0.8292 -0.0524 36468TIP3 H265979 3.723 2.309 2.587 -0.4096 -0.5907 -0.2499 36469TIP3 OH265980 9.398 5.002 0.894 0.4439 -0.1536 0.7655 36469TIP3 H165981 9.426 4.975 0.807 0.2729 -1.8653 1.2080 36469TIP3 H265982 9.329 5.068 0.878 -0.1263 -1.0066 -0.4070 36470TIP3 OH265983 4.278 3.212 4.212 -0.2012 -0.6413 0.1780 36470TIP3 H165984 4.304 3.173 4.129 1.1247 0.5525 -0.0010 36470TIP3 H265985 4.359 3.246 4.250 -0.9715 -0.0244 1.3539 36471TIP3 OH265986 3.358 0.474 0.167 -0.2089 0.1170 -0.1981 36471TIP3 H165987 3.366 0.568 0.150 -0.7208 0.3154 0.6182 36471TIP3 H265988 3.279 0.448 0.120 -1.0045 0.4444 0.9157 36472TIP3 OH265989 3.124 10.317 3.161 -0.8003 0.1046 -0.0741 36472TIP3 H165990 3.137 10.246 3.224 -0.5449 0.1666 -0.0567 36472TIP3 H265991 3.197 10.377 3.176 -0.8897 0.2574 -0.2429 36473TIP3 OH265992 3.750 5.685 1.546 0.0628 -0.4379 0.1323 36473TIP3 H165993 3.762 5.767 1.594 -2.3452 -0.6106 1.1663 36473TIP3 H265994 3.699 5.710 1.468 0.1814 -0.8181 -0.0693 36474TIP3 OH265995 8.023 0.082 3.249 -0.4431 0.3618 1.0163 36474TIP3 H165996 7.984 0.106 3.165 0.7942 -1.1820 -0.0720 36474TIP3 H265997 8.099 0.140 3.257 -0.7730 0.7642 1.2661 36475TIP3 OH265998 4.979 0.440 4.926 0.2819 -0.0757 -0.3748 36475TIP3 H165999 4.893 0.428 4.885 -0.5421 1.3344 0.8594 36475TIP3 H266000 5.033 0.370 4.888 -1.2084 -0.5959 -1.6685 36476TIP3 OH266001 2.201 6.636 0.500 -0.2808 0.2372 0.0625 36476TIP3 H166002 2.258 6.583 0.556 0.9906 -0.1901 -1.5491 36476TIP3 H266003 2.141 6.573 0.459 0.2170 0.2172 -0.6692 36477TIP3 OH266004 3.674 10.979 2.384 -0.0364 0.1606 0.1407 36477TIP3 H166005 3.662 10.987 2.479 0.6938 -0.7845 0.3300 36477TIP3 H266006 3.736 11.048 2.362 1.6281 -1.0529 0.7721 36478TIP3 OH266007 3.837 0.906 1.816 0.4314 -0.0045 -0.5876 36478TIP3 H166008 3.749 0.910 1.855 1.0280 0.2702 0.7781 36478TIP3 H266009 3.875 0.992 1.833 0.6030 0.2613 -2.1368 36479TIP3 OH266010 5.483 2.171 13.340 0.5845 -0.3316 0.2411 36479TIP3 H166011 5.466 2.154 13.248 -1.4381 -0.9639 0.6863 36479TIP3 H266012 5.424 2.112 13.387 0.2296 1.2574 1.9072 36480TIP3 OH266013 7.437 10.531 0.312 0.4161 -0.4237 -0.1967 36480TIP3 H166014 7.432 10.613 0.263 -0.3208 1.2000 2.3514 36480TIP3 H266015 7.530 10.510 0.313 0.7992 1.1214 0.1358 36481TIP3 OH266016 4.717 1.533 2.013 -0.0846 0.0172 0.7994 36481TIP3 H166017 4.738 1.454 2.063 1.6684 0.1603 0.3572 36481TIP3 H266018 4.798 1.584 2.013 -0.3046 0.4634 -1.3763 36482TIP3 OH266019 5.226 2.657 1.934 -0.2175 -1.1041 0.0978 36482TIP3 H166020 5.275 2.591 1.884 2.3802 -0.5935 1.7297 36482TIP3 H266021 5.208 2.727 1.872 0.0064 -1.8805 -0.8652 36483TIP3 OH266022 7.583 7.868 2.843 0.4555 -0.3508 0.0930 36483TIP3 H166023 7.588 7.959 2.812 -0.2303 0.2334 1.5955 36483TIP3 H266024 7.602 7.816 2.766 0.1338 1.0612 -0.9958 36484TIP3 OH266025 1.788 0.088 3.250 0.3415 -0.1360 -0.0612 36484TIP3 H166026 1.719 0.130 3.198 0.2187 -1.2545 -0.8276 36484TIP3 H266027 1.862 0.148 3.244 -1.3701 2.6820 3.3045 36485TIP3 OH266028 7.180 8.749 4.991 0.4611 0.1808 -0.5173 36485TIP3 H166029 7.229 8.823 4.955 1.1312 0.2880 0.5395 36485TIP3 H266030 7.247 8.682 5.009 0.5436 0.8951 2.3730 36486TIP3 OH266031 6.224 3.187 2.715 -0.6889 0.2452 -0.1238 36486TIP3 H166032 6.144 3.187 2.662 0.1159 -3.2466 -1.6419 36486TIP3 H266033 6.267 3.105 2.692 3.5147 2.0697 0.4137 36487TIP3 OH266034 11.149 1.890 2.275 0.0750 0.0934 -0.3143 36487TIP3 H166035 11.131 1.942 2.353 1.1507 0.4504 -0.2932 36487TIP3 H266036 11.230 1.845 2.294 0.5510 0.4708 -1.3647 36488TIP3 OH266037 8.373 5.488 1.268 -0.1460 -0.2804 0.3047 36488TIP3 H166038 8.392 5.522 1.355 -1.1897 0.0253 0.4139 36488TIP3 H266039 8.421 5.546 1.209 1.0270 -0.8227 0.6835 36489TIP3 OH266040 1.834 11.099 0.614 0.7017 -0.3202 -0.3398 36489TIP3 H166041 1.825 11.029 0.550 -1.3527 -0.7617 0.3528 36489TIP3 H266042 1.843 11.054 0.698 3.8885 0.2423 -0.2873 36490TIP3 OH266043 4.434 1.072 5.257 0.1608 0.1594 -0.7308 36490TIP3 H166044 4.425 0.985 5.296 1.6105 0.0670 -0.5476 36490TIP3 H266045 4.440 1.132 5.332 0.7923 0.2203 -0.8200 36491TIP3 OH266046 7.445 8.638 3.709 -0.0529 0.0178 0.1895 36491TIP3 H166047 7.408 8.644 3.797 -1.1190 0.9598 -0.3086 36491TIP3 H266048 7.370 8.650 3.650 0.6050 -0.8138 -0.8613 36492TIP3 OH266049 7.743 3.234 2.108 0.2164 0.1244 0.0490 36492TIP3 H166050 7.802 3.159 2.121 -0.2793 -0.3534 -0.4133 36492TIP3 H266051 7.660 3.205 2.146 0.0643 0.5104 0.0119 36493TIP3 OH266052 9.490 1.175 12.248 -0.1817 0.1603 0.0653 36493TIP3 H166053 9.422 1.242 12.238 0.8618 1.2244 -0.1586 36493TIP3 H266054 9.504 1.169 12.342 0.1288 0.6926 0.0565 36494TIP3 OH266055 8.176 1.713 2.447 -0.0092 0.0989 -0.4935 36494TIP3 H166056 8.160 1.635 2.394 0.3278 -0.6855 0.5243 36494TIP3 H266057 8.240 1.685 2.512 0.2118 1.2649 -0.1815 36495TIP3 OH266058 4.814 2.839 4.562 -0.1748 0.2506 -0.5758 36495TIP3 H166059 4.775 2.926 4.568 0.8128 0.7347 -0.9747 36495TIP3 H266060 4.822 2.810 4.653 -0.4152 0.6226 -0.4356 36496TIP3 OH266061 0.305 6.146 2.884 0.1638 0.0944 -0.2353 36496TIP3 H166062 0.228 6.143 2.829 0.7734 -0.3064 -1.0882 36496TIP3 H266063 0.332 6.238 2.884 -0.3654 0.2519 0.1517 36497TIP3 OH266064 4.128 0.518 3.891 -0.4894 -0.1674 0.3183 36497TIP3 H166065 4.071 0.582 3.934 -0.8890 -0.9289 0.9519 36497TIP3 H266066 4.081 0.495 3.810 -0.7347 -0.2480 0.4822 36498TIP3 OH266067 8.654 10.335 9.768 -0.0864 0.2315 0.2381 36498TIP3 H166068 8.562 10.341 9.744 -0.0530 0.3716 0.1411 36498TIP3 H266069 8.675 10.242 9.762 0.3110 0.3986 -1.7925 36499TIP3 OH266070 8.508 3.605 12.519 0.2881 -0.6854 -0.3339 36499TIP3 H166071 8.510 3.520 12.474 1.2480 0.6113 -2.9481 36499TIP3 H266072 8.574 3.598 12.587 1.2517 -1.6457 -1.3256 36500TIP3 OH266073 8.579 11.221 12.451 -0.2280 -0.1774 0.2871 36500TIP3 H166074 8.614 11.150 12.398 1.4476 0.6658 0.1937 36500TIP3 H266075 8.560 11.291 12.389 -1.8941 -0.5110 0.3728 36501TIP3 OH266076 9.026 4.293 3.720 0.4223 0.1575 -0.3056 36501TIP3 H166077 9.048 4.308 3.628 0.9458 0.2533 -0.1709 36501TIP3 H266078 8.989 4.376 3.750 -0.6550 -0.1771 -0.6816 36502TIP3 OH266079 8.065 2.893 2.767 -0.2931 0.3300 -0.2263 36502TIP3 H166080 8.143 2.847 2.737 -0.2421 1.4853 -1.9843 36502TIP3 H266081 8.069 2.886 2.863 0.7336 -1.5648 -0.3542 36503TIP3 OH266082 5.348 11.632 4.127 -0.0312 0.0099 0.0185 36503TIP3 H166083 5.343 11.622 4.222 -2.9035 0.5874 -0.0125 36503TIP3 H266084 5.357 11.543 4.095 2.1697 -0.1322 0.7871 36504TIP3 OH266085 4.416 5.423 1.372 0.0851 0.2220 0.7305 36504TIP3 H166086 4.407 5.436 1.278 0.4603 -1.0132 0.5066 36504TIP3 H266087 4.350 5.481 1.411 -2.9946 -2.2430 -0.4554 36505TIP3 OH266088 3.130 1.386 2.560 -0.7728 0.2649 0.2350 36505TIP3 H166089 3.142 1.468 2.512 0.3526 -0.1719 -0.2733 36505TIP3 H266090 3.172 1.401 2.645 2.6320 -0.8462 -1.0872 36506TIP3 OH266091 5.910 4.156 1.337 0.2766 -0.1772 0.2912 36506TIP3 H166092 5.866 4.091 1.282 -0.7908 -0.2287 1.1695 36506TIP3 H266093 5.879 4.137 1.426 1.9073 -0.0550 0.9216 36507TIP3 OH266094 3.809 9.090 3.750 0.4835 0.0271 0.7482 36507TIP3 H166095 3.749 9.041 3.693 1.6639 -0.8771 0.2477 36507TIP3 H266096 3.839 9.163 3.695 -1.1236 1.2907 1.4308 36508TIP3 OH266097 9.623 4.961 3.288 0.0380 0.0262 -0.3053 36508TIP3 H166098 9.552 5.024 3.305 -0.0943 -0.0666 -0.5098 36508TIP3 H266099 9.581 4.891 3.239 0.0375 -0.5511 0.4955 36509TIP3 OH266100 2.523 1.753 5.317 -0.3981 0.2764 -0.6827 36509TIP3 H166101 2.540 1.820 5.382 -1.5259 0.2493 -0.3298 36509TIP3 H266102 2.489 1.679 5.368 1.7311 -0.9709 -0.9346 36510TIP3 OH266103 8.299 2.805 12.058 -0.4151 -0.3147 -0.1123 36510TIP3 H166104 8.303 2.891 12.018 -0.4769 -0.6883 -0.9540 36510TIP3 H266105 8.386 2.767 12.044 -0.2521 -0.2338 0.6295 36511TIP3 OH266106 5.864 1.963 3.810 0.2889 0.1316 0.2424 36511TIP3 H166107 5.956 1.937 3.807 -0.1675 -1.6227 -2.1270 36511TIP3 H266108 5.818 1.884 3.839 -0.4149 1.5478 3.4046 36512TIP3 OH266109 10.574 0.631 2.274 -0.0094 -0.6916 0.4552 36512TIP3 H166110 10.630 0.567 2.318 -1.6975 -1.7525 1.1796 36512TIP3 H266111 10.568 0.704 2.336 -0.8852 -1.3747 1.1918 36513TIP3 OH266112 3.959 4.139 3.967 0.2975 0.5873 -0.2719 36513TIP3 H166113 3.931 4.064 4.020 -0.1487 0.3722 -0.8010 36513TIP3 H266114 3.994 4.100 3.887 -1.5582 0.9601 -1.3338 36514TIP3 OH266115 2.840 5.176 3.283 0.7649 -0.1632 0.2489 36514TIP3 H166116 2.763 5.200 3.232 -0.3465 -0.9910 1.4474 36514TIP3 H266117 2.905 5.242 3.262 -0.4308 0.8251 -0.4699 36515TIP3 OH266118 0.316 5.893 0.898 0.3926 0.3044 -0.5183 36515TIP3 H166119 0.311 5.938 0.982 -0.5848 -1.6587 0.5668 36515TIP3 H266120 0.225 5.880 0.872 0.6668 0.0378 -1.3965 36516TIP3 OH266121 4.330 3.619 4.685 0.3363 -0.2697 0.1553 36516TIP3 H166122 4.310 3.549 4.624 -1.7965 0.2397 0.1625 36516TIP3 H266123 4.277 3.599 4.762 2.0812 -0.2756 1.4097 36517TIP3 OH266124 1.525 1.407 2.901 -0.3792 -0.1521 0.1125 36517TIP3 H166125 1.580 1.471 2.856 1.0715 -2.3690 -1.5252 36517TIP3 H266126 1.541 1.422 2.994 0.1400 1.6305 -0.2380 36518TIP3 OH266127 2.639 3.009 12.359 0.0536 0.8295 -0.1725 36518TIP3 H166128 2.600 3.093 12.332 -1.4093 -0.2954 -1.7484 36518TIP3 H266129 2.598 2.944 12.302 0.0107 -1.1764 1.9915 36519TIP3 OH266130 1.744 0.875 2.434 -0.3364 0.5700 -1.0781 36519TIP3 H166131 1.681 0.805 2.414 -0.6719 0.4622 0.2640 36519TIP3 H266132 1.807 0.835 2.494 1.6692 0.3822 -3.1703 36520TIP3 OH266133 6.923 8.338 3.396 0.1110 -0.2285 0.2778 36520TIP3 H166134 6.843 8.294 3.367 0.3737 -0.8817 0.5108 36520TIP3 H266135 6.971 8.355 3.315 0.5216 -1.4159 0.2419 36521TIP3 OH266136 3.654 6.563 4.458 -0.5288 0.0099 0.1124 36521TIP3 H166137 3.680 6.479 4.496 -0.7772 -0.0378 0.1815 36521TIP3 H266138 3.737 6.606 4.436 -0.3703 0.1021 0.8546 36522TIP3 OH266139 8.921 4.239 12.969 0.5140 0.5849 -0.8607 36522TIP3 H166140 8.962 4.176 13.029 -0.6124 1.2629 0.6744 36522TIP3 H266141 8.838 4.261 13.010 0.2901 2.0865 -2.0355 36523TIP3 OH266142 4.918 2.118 3.449 -0.2503 -0.4063 0.2777 36523TIP3 H166143 4.852 2.062 3.408 -0.9210 1.2701 -1.0357 36523TIP3 H266144 4.997 2.106 3.396 0.5430 -2.2919 1.7565 36524TIP3 OH266145 6.805 1.094 3.825 0.3689 -0.1937 0.5012 36524TIP3 H166146 6.889 1.089 3.869 1.1349 -0.1964 -0.8927 36524TIP3 H266147 6.741 1.067 3.891 1.6854 -2.5652 0.9222 36525TIP3 OH266148 3.706 10.580 4.471 0.2803 -0.0082 0.2699 36525TIP3 H166149 3.785 10.545 4.431 0.0042 -0.7995 0.3972 36525TIP3 H266150 3.639 10.513 4.455 0.2559 -0.5750 2.3741 36526TIP3 OH266151 5.433 3.035 10.870 -0.2070 -0.1048 0.0812 36526TIP3 H166152 5.389 2.980 10.805 2.1318 -1.5014 -0.4611 36526TIP3 H266153 5.492 3.089 10.818 -2.3626 2.9942 0.6133 36527TIP3 OH266154 8.890 4.704 2.365 0.2250 0.4266 0.2319 36527TIP3 H166155 8.956 4.659 2.312 0.6608 0.5389 0.6745 36527TIP3 H266156 8.938 4.770 2.414 0.0812 -0.6185 1.8589 36528TIP3 OH266157 3.343 4.691 12.204 -0.1242 -0.0473 -0.3803 36528TIP3 H166158 3.286 4.709 12.129 0.2983 1.0404 -0.4621 36528TIP3 H266159 3.385 4.608 12.183 -1.3407 -0.6631 -0.5136 36529TIP3 OH266160 0.040 2.281 2.770 -0.1240 -0.4275 0.3298 36529TIP3 H166161 0.077 2.287 2.858 0.0303 1.5567 0.1765 36529TIP3 H266162 0.001 2.367 2.754 -1.3568 -1.1772 -1.0353 36530TIP3 OH266163 4.727 7.361 4.022 -0.0779 -0.4354 0.0155 36530TIP3 H166164 4.801 7.306 3.998 -0.5871 -0.8566 -0.6221 36530TIP3 H266165 4.704 7.332 4.111 -0.9403 -1.9551 -0.6615 36531TIP3 OH266166 10.350 3.344 2.296 -0.2084 0.6053 -0.3472 36531TIP3 H166167 10.378 3.290 2.369 -0.7211 2.2692 1.1427 36531TIP3 H266168 10.269 3.303 2.265 0.7652 -0.9477 -1.0094 36532TIP3 OH266169 6.039 2.851 0.120 0.1949 -0.5604 0.0482 36532TIP3 H166170 6.116 2.831 0.174 -0.5148 -1.2026 0.8398 36532TIP3 H266171 5.992 2.768 0.114 -0.1144 -0.3215 -0.9703 36533TIP3 OH266172 9.008 8.704 2.627 -0.0956 0.1614 0.2100 36533TIP3 H166173 9.020 8.696 2.532 0.4915 -0.2986 0.3200 36533TIP3 H266174 8.921 8.665 2.643 -1.7774 3.2700 -0.5444 36534TIP3 OH266175 2.965 3.532 2.621 -0.6851 0.4191 -0.8759 36534TIP3 H166176 3.021 3.455 2.628 0.9163 1.6938 4.1175 36534TIP3 H266177 3.026 3.604 2.603 -0.7479 1.5302 2.6683 36535TIP3 OH266178 0.259 1.705 0.130 0.3562 -0.4769 0.3306 36535TIP3 H166179 0.331 1.696 0.193 -0.1748 -2.7788 0.6835 36535TIP3 H266180 0.297 1.677 0.046 -0.3684 -3.0051 0.7559 36536TIP3 OH266181 7.199 9.779 4.203 -0.7896 -0.5816 -0.1083 36536TIP3 H166182 7.252 9.718 4.253 -1.1262 -0.3184 0.5844 36536TIP3 H266183 7.209 9.863 4.248 0.0174 -0.0150 -1.2959 36537TIP3 OH266184 4.197 4.043 13.610 -0.3082 0.1864 0.1460 36537TIP3 H166185 4.225 3.951 13.603 -1.4361 -0.1596 -0.0413 36537TIP3 H266186 4.278 4.093 13.600 0.1502 -0.7367 -1.1394 36538TIP3 OH266187 4.011 0.998 3.507 -0.6813 -0.0860 -0.8081 36538TIP3 H166188 3.991 0.906 3.489 -0.3937 -0.2466 -0.2954 36538TIP3 H266189 3.926 1.036 3.529 -0.3580 -1.0292 2.5387 36539TIP3 OH266190 9.426 1.971 3.135 0.3379 0.3067 -0.2414 36539TIP3 H166191 9.375 2.029 3.080 0.5473 0.3550 -0.3876 36539TIP3 H266192 9.496 1.939 3.078 -1.0495 -1.8667 -0.8152 36540TIP3 OH266193 4.827 5.062 3.801 -0.9826 0.8134 -0.6695 36540TIP3 H166194 4.768 4.987 3.796 -1.8966 1.5778 -1.5291 36540TIP3 H266195 4.782 5.125 3.857 -1.6629 1.9510 -2.4004 36541TIP3 OH266196 4.579 11.027 1.805 0.1636 0.0115 -0.5170 36541TIP3 H166197 4.627 10.980 1.736 -1.3805 -0.8647 -1.0302 36541TIP3 H266198 4.492 10.988 1.804 -0.4360 1.2713 0.6916 36542TIP3 OH266199 2.515 8.926 4.121 -0.1803 0.0957 0.1973 36542TIP3 H166200 2.529 8.985 4.195 0.7513 0.7963 -0.5161 36542TIP3 H266201 2.596 8.876 4.115 -1.1113 -1.5963 1.0556 36543TIP3 OH266202 5.599 2.589 3.026 0.2234 -0.0803 -0.3255 36543TIP3 H166203 5.675 2.531 3.023 -0.2571 -0.7073 -0.5555 36543TIP3 H266204 5.577 2.595 3.118 0.0995 -0.5013 -0.3249 36544TIP3 OH266205 6.264 8.898 4.674 -0.0227 0.2378 -0.1959 36544TIP3 H166206 6.256 8.981 4.720 -0.5316 -0.2424 0.6289 36544TIP3 H266207 6.180 8.854 4.689 -0.0543 -0.1061 -1.2699 36545TIP3 OH266208 10.569 3.948 1.442 0.0002 0.1068 -0.1820 36545TIP3 H166209 10.660 3.949 1.414 -0.0182 0.1123 -0.2436 36545TIP3 H266210 10.552 3.858 1.468 0.3307 0.3385 0.8503 36546TIP3 OH266211 3.565 11.188 3.436 -0.0554 0.0621 -0.2746 36546TIP3 H166212 3.607 11.272 3.454 -0.3480 -0.0061 0.8231 36546TIP3 H266213 3.482 11.211 3.395 0.8307 0.2107 -2.0743 36547TIP3 OH266214 9.914 1.212 12.163 0.5264 -0.3743 0.0869 36547TIP3 H166215 9.886 1.259 12.085 -0.9591 -2.9013 -1.0099 36547TIP3 H266216 9.855 1.243 12.232 -1.2428 -1.4408 -0.8973 36548TIP3 OH266217 3.915 5.526 1.324 -0.5806 -0.6275 0.0796 36548TIP3 H166218 3.851 5.570 1.379 -0.1133 -0.0719 0.1892 36548TIP3 H266219 3.962 5.467 1.383 0.4547 0.5393 0.4801 36549TIP3 OH266220 7.303 0.520 3.871 0.5710 0.0193 0.6058 36549TIP3 H166221 7.375 0.513 3.809 -0.2958 1.1111 -0.5725 36549TIP3 H266222 7.277 0.429 3.887 1.6493 -0.3465 0.4120 36550TIP3 OH266223 3.348 7.067 4.651 0.0921 -0.2949 -0.4835 36550TIP3 H166224 3.366 7.063 4.745 1.6367 -0.0770 -0.7369 36550TIP3 H266225 3.379 7.154 4.625 2.4467 -1.3766 -1.6622 36551TIP3 OH266226 6.914 6.558 2.064 -0.0845 -0.2261 0.0313 36551TIP3 H166227 6.860 6.633 2.089 -2.1100 -0.9876 -1.7180 36551TIP3 H266228 6.952 6.582 1.980 -0.5255 -1.0278 -0.4102 36552TIP3 OH266229 0.653 4.825 2.867 0.6462 0.1069 0.1031 36552TIP3 H166230 0.665 4.833 2.962 -1.7542 -0.6092 0.5286 36552TIP3 H266231 0.565 4.859 2.850 -0.5234 -3.1429 -1.2536 36553TIP3 OH266232 10.155 1.714 12.367 -0.2706 -0.5951 -0.6726 36553TIP3 H166233 10.176 1.631 12.324 3.1179 -0.0134 -0.4140 36553TIP3 H266234 10.152 1.778 12.296 -0.4940 -0.5371 -0.6131 36554TIP3 OH266235 2.058 0.959 3.355 0.0878 0.4988 -0.3355 36554TIP3 H166236 2.142 0.917 3.338 -0.6062 -1.0081 -0.2612 36554TIP3 H266237 2.044 0.949 3.449 -1.7059 -2.4677 -0.7930 36555TIP3 OH266238 9.010 0.167 1.046 0.5063 -0.2052 0.4159 36555TIP3 H166239 8.924 0.127 1.029 0.3259 0.3153 0.0863 36555TIP3 H266240 9.005 0.199 1.136 1.2251 -2.3770 1.3034 36556TIP3 OH266241 8.727 2.444 3.330 -0.3920 0.1058 -0.7853 36556TIP3 H166242 8.719 2.533 3.297 -0.7876 0.1065 -0.6903 36556TIP3 H266243 8.637 2.412 3.337 -0.4037 0.4246 1.1561 36557TIP3 OH266244 6.707 0.378 4.707 0.3130 -0.0862 -0.4003 36557TIP3 H166245 6.716 0.376 4.612 -0.1024 -2.1583 -0.4476 36557TIP3 H266246 6.796 0.390 4.739 0.4877 0.4075 -1.0526 36558TIP3 OH266247 3.378 8.745 12.676 0.2684 -0.5235 -0.4438 36558TIP3 H166248 3.430 8.720 12.752 0.4059 -1.5717 -0.8538 36558TIP3 H266249 3.297 8.694 12.684 -0.4969 0.7023 -0.0822 36559TIP3 OH266250 10.478 9.660 2.529 -0.5490 -0.1510 -0.6322 36559TIP3 H166251 10.391 9.621 2.540 -0.8299 0.6995 0.2683 36559TIP3 H266252 10.536 9.585 2.516 -1.1817 -0.8400 0.3459 36560TIP3 OH266253 6.609 9.545 3.782 0.1897 -0.1516 0.1112 36560TIP3 H166254 6.695 9.507 3.765 0.5736 0.1495 1.2452 36560TIP3 H266255 6.614 9.634 3.746 0.6863 0.1855 0.9957 36561TIP3 OH266256 10.576 5.966 3.766 0.7340 0.0093 0.4848 36561TIP3 H166257 10.505 5.983 3.703 2.4151 0.9279 -1.2842 36561TIP3 H266258 10.582 5.870 3.769 0.5651 -0.0672 -0.7556 36562TIP3 OH266259 4.300 3.195 2.467 -0.1601 0.1281 -0.0337 36562TIP3 H166260 4.362 3.236 2.526 0.3367 -0.3259 -0.2367 36562TIP3 H266261 4.329 3.221 2.380 0.2032 -0.7120 -0.1668 36563TIP3 OH266262 4.357 6.394 2.935 0.2223 0.3713 -0.3675 36563TIP3 H166263 4.433 6.338 2.917 2.1991 2.1020 1.7875 36563TIP3 H266264 4.343 6.385 3.029 -2.5520 -0.1384 -0.7566 36564TIP3 OH266265 10.226 9.596 0.601 -0.0695 0.2858 -0.1300 36564TIP3 H166266 10.236 9.673 0.657 -2.0997 -0.0624 0.8233 36564TIP3 H266267 10.314 9.563 0.589 0.6465 1.6278 1.0789 36565TIP3 OH266268 9.238 3.759 4.261 -0.0247 0.1790 -0.4889 36565TIP3 H166269 9.249 3.785 4.353 -0.9958 -2.2259 0.3736 36565TIP3 H266270 9.144 3.742 4.252 0.3219 -1.4899 -1.3528 36566TIP3 OH266271 7.965 1.680 5.447 -0.3293 -0.2288 -0.4013 36566TIP3 H166272 7.964 1.594 5.489 1.5662 -0.0806 0.0299 36566TIP3 H266273 7.873 1.698 5.428 -0.9019 -1.7752 0.6649 36567TIP3 OH266274 3.821 10.790 2.124 0.3116 -0.6842 -0.4616 36567TIP3 H166275 3.751 10.854 2.134 -0.1030 -1.4358 2.2304 36567TIP3 H266276 3.783 10.719 2.072 -0.5761 -0.5600 -0.0017 36568TIP3 OH266277 8.342 6.928 3.564 0.8659 -0.0091 -0.1697 36568TIP3 H166278 8.290 6.892 3.493 1.5535 -3.1966 0.7472 36568TIP3 H266279 8.404 6.988 3.522 0.8955 -1.3711 -2.2123 36569TIP3 OH266280 2.393 9.016 3.881 0.4475 0.1369 -0.1202 36569TIP3 H166281 2.315 9.028 3.936 0.2004 -0.2676 -0.3806 36569TIP3 H266282 2.455 8.971 3.938 -0.6331 -2.4404 -0.8293 36570TIP3 OH266283 4.150 2.267 5.036 0.1937 0.1451 -0.6522 36570TIP3 H166284 4.062 2.231 5.048 0.8328 -1.5000 -0.5863 36570TIP3 H266285 4.147 2.352 5.079 -0.9414 -0.5305 0.7071 36571TIP3 OH266286 4.767 9.690 10.887 0.0943 0.2844 -0.1573 36571TIP3 H166287 4.838 9.661 10.829 1.6718 1.2274 1.2254 36571TIP3 H266288 4.770 9.785 10.883 0.9764 0.4176 2.2510 36572TIP3 OH266289 11.519 7.686 10.427 -0.4304 0.8428 -0.4489 36572TIP3 H166290 11.454 7.749 10.398 -0.5011 1.3259 0.7183 36572TIP3 H266291 11.544 7.715 10.514 -2.7211 -2.4028 1.5115 36573TIP3 OH266292 6.350 9.574 8.087 -0.1963 -0.0383 -0.0518 36573TIP3 H166293 6.433 9.588 8.040 -0.2204 0.7879 0.1451 36573TIP3 H266294 6.338 9.479 8.085 0.3651 -0.1078 -0.7553 36574TIP3 OH266295 11.274 1.535 2.365 -0.0427 0.0191 0.0246 36574TIP3 H166296 11.306 1.602 2.305 -1.6435 1.7411 0.9919 36574TIP3 H266297 11.316 1.454 2.335 1.3827 1.2972 -1.6414 36575TIP3 OH266298 1.557 10.439 4.070 -0.7368 0.3299 0.1930 36575TIP3 H166299 1.606 10.499 4.126 -0.5668 1.4273 -1.0828 36575TIP3 H266300 1.513 10.380 4.131 1.8085 -0.4395 1.3835 36576TIP3 OH266301 0.343 7.100 0.331 0.2697 -0.2105 0.5751 36576TIP3 H166302 0.291 7.167 0.285 -0.0727 -0.3670 0.7246 36576TIP3 H266303 0.434 7.124 0.314 0.1539 -0.7824 -0.9337 36577TIP3 OH266304 7.182 0.970 3.528 -0.1113 -0.5068 0.6355 36577TIP3 H166305 7.251 0.999 3.588 0.0372 -2.4586 1.5063 36577TIP3 H266306 7.203 0.878 3.511 -1.2363 -0.5121 -0.9193 36578TIP3 OH266307 0.885 10.877 2.619 0.4758 -0.2858 0.5304 36578TIP3 H166308 0.955 10.934 2.588 0.5639 -0.0665 1.1261 36578TIP3 H266309 0.928 10.811 2.673 0.2368 -0.1854 0.8503 36579TIP3 OH266310 7.207 4.412 3.543 0.0784 -0.6663 0.3770 36579TIP3 H166311 7.265 4.484 3.567 -1.0119 -0.2399 1.9546 36579TIP3 H266312 7.198 4.361 3.624 0.0189 -2.0103 -0.4411 36580TIP3 OH266313 7.043 1.024 4.505 0.7655 0.4344 -0.2887 36580TIP3 H166314 7.058 1.042 4.598 0.5055 2.5297 -0.6120 36580TIP3 H266315 6.959 1.064 4.485 0.8741 0.1278 -1.4687 36581TIP3 OH266316 10.706 8.982 2.830 -0.3883 0.3243 -0.3743 36581TIP3 H166317 10.797 9.007 2.847 -0.4228 0.4817 -0.4102 36581TIP3 H266318 10.671 8.956 2.915 0.1299 -1.2282 -0.5988 36582TIP3 OH266319 4.813 3.157 3.798 0.6313 0.1325 -0.1496 36582TIP3 H166320 4.788 3.182 3.709 -0.2177 0.9495 0.2966 36582TIP3 H266321 4.779 3.228 3.852 1.0852 -0.3932 0.8361 36583TIP3 OH266322 8.525 7.041 3.765 0.6930 -0.0836 -1.0723 36583TIP3 H166323 8.571 6.966 3.803 -0.7030 -1.5321 -2.1091 36583TIP3 H266324 8.484 7.007 3.686 0.8154 2.0432 -2.1419 36584TIP3 OH266325 1.448 0.408 8.951 -0.1659 -0.2034 0.2743 36584TIP3 H166326 1.534 0.382 8.919 -0.3156 -0.1358 -0.1913 36584TIP3 H266327 1.386 0.365 8.892 -0.4291 0.7447 -0.1635 36585TIP3 OH266328 8.352 2.009 2.357 0.9328 -0.6729 -0.0501 36585TIP3 H166329 8.353 1.916 2.336 1.1972 -1.1861 2.0008 36585TIP3 H266330 8.291 2.017 2.431 0.4142 0.8933 -0.5910 36586TIP3 OH266331 10.202 2.279 4.695 -0.1812 0.1121 0.5239 36586TIP3 H166332 10.182 2.247 4.608 -1.3734 2.8545 -0.3060 36586TIP3 H266333 10.297 2.266 4.704 -0.2589 -1.4878 -0.5633 36587TIP3 OH266334 4.019 11.502 1.832 -0.2547 -0.7837 -0.0465 36587TIP3 H166335 3.997 11.562 1.761 -0.5906 -0.7071 0.1228 36587TIP3 H266336 3.958 11.523 1.902 -0.3078 -1.2500 0.0545 36588TIP3 OH266337 0.381 9.413 12.555 -0.1766 -0.4932 0.1147 36588TIP3 H166338 0.407 9.325 12.529 0.4740 -0.6013 1.0888 36588TIP3 H266339 0.285 9.410 12.555 -0.1788 -1.6783 1.6095 36589TIP3 OH266340 4.580 0.294 2.858 -0.1549 0.0067 -0.1121 36589TIP3 H166341 4.643 0.226 2.882 0.2973 -0.2301 -1.8405 36589TIP3 H266342 4.633 0.372 2.842 -0.6063 0.5960 1.2143 36590TIP3 OH266343 6.108 1.438 2.205 0.1180 -0.2239 -0.1774 36590TIP3 H166344 6.093 1.517 2.154 -0.4934 0.5006 1.0736 36590TIP3 H266345 6.154 1.468 2.284 -0.0193 -1.1228 0.2634 36591TIP3 OH266346 5.198 3.587 1.970 -0.0182 0.0030 0.6729 36591TIP3 H166347 5.106 3.587 1.945 0.6201 1.7498 -2.2642 36591TIP3 H266348 5.209 3.665 2.023 -0.4011 -0.8794 2.1049 36592TIP3 OH266349 5.042 3.243 4.014 -0.1884 0.5373 -0.3131 36592TIP3 H166350 4.962 3.197 4.038 -0.2863 0.3681 -0.9451 36592TIP3 H266351 5.012 3.330 3.986 0.0969 1.4539 2.0200 36593TIP3 OH266352 9.514 9.538 2.753 0.2724 0.3157 0.2587 36593TIP3 H166353 9.560 9.568 2.674 -1.0164 -0.5588 -0.8931 36593TIP3 H266354 9.568 9.466 2.786 -0.1609 -0.6442 -1.0233 36594TIP3 OH266355 10.229 0.260 0.493 -0.0556 -0.1580 -0.4948 36594TIP3 H166356 10.259 0.191 0.552 -1.0566 -0.7954 -0.6872 36594TIP3 H266357 10.272 0.241 0.410 1.7686 1.0481 0.1171 36595TIP3 OH266358 4.212 4.394 1.912 -0.6726 -0.1863 -0.3985 36595TIP3 H166359 4.170 4.457 1.853 0.4713 -0.4706 -1.5641 36595TIP3 H266360 4.301 4.428 1.924 -0.0413 -1.5151 -1.0296 36596TIP3 OH266361 7.043 0.622 0.793 0.1738 0.1107 -0.2923 36596TIP3 H166362 7.066 0.715 0.796 0.8903 -0.0583 -0.4216 36596TIP3 H266363 7.119 0.577 0.829 -1.1141 -0.2961 2.1531 36597TIP3 OH266364 2.074 0.725 2.281 -0.4215 -0.0736 0.1297 36597TIP3 H166365 2.132 0.723 2.357 1.1594 -0.8970 -1.0289 36597TIP3 H266366 2.115 0.788 2.222 -0.9713 -0.3164 -0.5205 36598TIP3 OH266367 4.734 0.673 0.177 0.0605 0.1514 -0.0054 36598TIP3 H166368 4.710 0.599 0.232 0.3426 -1.0732 -1.4625 36598TIP3 H266369 4.653 0.699 0.134 0.0371 0.4543 0.2165 36599TIP3 OH266370 8.497 3.969 4.293 -0.0619 0.1826 0.1742 36599TIP3 H166371 8.427 3.955 4.229 0.8246 -0.4587 -0.6870 36599TIP3 H266372 8.481 3.904 4.361 -0.0186 -0.3009 -0.2733 36600TIP3 OH266373 9.962 10.047 13.152 0.3668 0.0183 0.0012 36600TIP3 H166374 9.891 9.998 13.193 -0.9235 0.7839 -1.2424 36600TIP3 H266375 9.923 10.131 13.129 1.5998 0.3607 -0.9528 36601TIP3 OH266376 5.920 1.398 9.636 0.7783 0.0233 -0.0161 36601TIP3 H166377 5.954 1.333 9.697 -2.0927 -1.3673 0.2740 36601TIP3 H266378 5.861 1.452 9.689 1.6431 1.7130 -0.6813 36602TIP3 OH266379 9.048 8.069 13.365 -0.1717 -0.1432 0.4813 36602TIP3 H166380 8.977 8.030 13.313 -0.3796 -0.1182 0.7479 36602TIP3 H266381 9.071 8.003 13.429 0.0080 -0.1278 0.4345 36603TIP3 OH266382 11.299 5.861 1.589 -0.7803 -0.1833 -0.4059 36603TIP3 H166383 11.281 5.856 1.683 -0.0292 0.2210 -0.2341 36603TIP3 H266384 11.358 5.936 1.580 0.2120 -1.0288 -1.0353 36604TIP3 OH266385 5.320 0.959 0.941 -0.3919 -0.0878 -0.3724 36604TIP3 H166386 5.336 1.005 1.024 -1.2360 1.3277 -0.9553 36604TIP3 H266387 5.315 0.867 0.966 -1.0937 0.3386 1.2438 36605TIP3 OH266388 6.035 7.709 1.948 -0.6112 0.5250 0.4082 36605TIP3 H166389 6.112 7.654 1.964 0.2405 1.1070 -1.4134 36605TIP3 H266390 5.963 7.663 1.991 0.2532 -1.4941 -0.1805 36606TIP3 OH266391 7.403 9.823 2.773 0.3815 -0.0471 0.3910 36606TIP3 H166392 7.403 9.763 2.847 -2.5095 1.0718 1.4364 36606TIP3 H266393 7.437 9.905 2.808 2.2250 -0.3943 -0.4676 36607TIP3 OH266394 8.122 5.017 12.648 -0.2424 -0.4226 -0.0180 36607TIP3 H166395 8.181 5.088 12.621 -0.4519 1.0849 3.0328 36607TIP3 H266396 8.161 4.984 12.729 -2.8459 -0.2205 1.4247 36608TIP3 OH266397 0.877 11.211 1.971 0.1415 -0.2897 0.1553 36608TIP3 H166398 0.853 11.118 1.971 -2.2277 0.2496 0.3629 36608TIP3 H266399 0.911 11.226 2.059 -2.8210 -0.3011 1.4471 36609TIP3 OH266400 8.145 0.185 4.190 -0.1179 0.4305 0.0943 36609TIP3 H166401 8.209 0.117 4.210 0.8683 1.1685 -0.4548 36609TIP3 H266402 8.079 0.141 4.136 -0.4996 -0.5203 1.3020 36610TIP3 OH266403 2.477 11.189 10.674 -0.1671 -0.3912 0.2967 36610TIP3 H166404 2.447 11.104 10.709 0.2555 -0.3530 0.7749 36610TIP3 H266405 2.402 11.247 10.683 -0.6508 -0.8608 -0.5788 36611TIP3 OH266406 3.285 11.317 3.786 0.1235 0.1324 0.2946 36611TIP3 H166407 3.264 11.410 3.790 -1.1481 -0.1807 2.8465 36611TIP3 H266408 3.343 11.302 3.861 -2.9412 -1.7556 2.5141 36612TIP3 OH266409 0.213 7.501 2.409 -0.0367 -0.8790 0.0614 36612TIP3 H166410 0.133 7.492 2.356 -1.5410 1.0837 1.8142 36612TIP3 H266411 0.182 7.490 2.500 1.2225 2.0602 0.9455 36613TIP3 OH266412 5.064 0.276 2.935 -0.5946 0.3100 0.1446 36613TIP3 H166413 5.118 0.201 2.911 -1.2635 -0.4648 0.9708 36613TIP3 H266414 5.017 0.299 2.854 -0.7782 -0.5092 0.0086 36614TIP3 OH266415 6.938 11.434 2.766 0.3633 0.0760 -0.4275 36614TIP3 H166416 6.866 11.496 2.777 0.1761 0.0729 -1.4916 36614TIP3 H266417 6.917 11.363 2.826 0.0814 0.6072 0.1127 36615TIP3 OH266418 3.371 6.971 1.158 -0.6305 0.0723 0.5251 36615TIP3 H166419 3.458 6.975 1.117 -1.0434 -0.4228 -0.4390 36615TIP3 H266420 3.388 6.941 1.248 0.1100 -1.3027 -0.0359 36616TIP3 OH266421 4.893 9.785 13.148 0.1969 -0.0637 0.6065 36616TIP3 H166422 4.802 9.760 13.168 0.3110 0.5346 1.9833 36616TIP3 H266423 4.899 9.876 13.176 1.2717 -0.1514 0.6792 36617TIP3 OH266424 9.367 2.009 4.208 -0.2280 -0.4344 -0.3910 36617TIP3 H166425 9.393 2.071 4.277 0.0426 2.2429 -2.7171 36617TIP3 H266426 9.442 1.951 4.199 1.9073 2.2980 -1.6795 36618TIP3 OH266427 7.399 7.340 4.970 -0.1455 0.3313 -0.0843 36618TIP3 H166428 7.394 7.248 4.995 0.6877 0.3676 0.2725 36618TIP3 H266429 7.482 7.347 4.924 0.7495 1.2598 1.5595 36619TIP3 OH266430 9.915 2.913 4.195 1.0734 0.0797 -0.3577 36619TIP3 H166431 9.869 2.834 4.222 1.9013 -0.1144 0.5629 36619TIP3 H266432 9.872 2.984 4.242 0.5395 0.1501 -0.9345 36620TIP3 OH266433 5.196 9.290 12.895 -0.1731 0.4407 -0.0644 36620TIP3 H166434 5.171 9.278 12.803 -0.9328 0.5947 0.1136 36620TIP3 H266435 5.257 9.218 12.913 -1.1754 -0.4805 -0.2761 36621TIP3 OH266436 7.538 4.277 3.813 -0.1512 0.2653 0.4593 36621TIP3 H166437 7.457 4.295 3.859 0.1202 -1.7190 1.8176 36621TIP3 H266438 7.540 4.182 3.803 2.0041 0.2562 0.4951 36622TIP3 OH266439 5.460 3.200 3.803 -0.2155 0.4695 -0.2974 36622TIP3 H166440 5.414 3.283 3.788 1.6382 1.5762 -0.1746 36622TIP3 H266441 5.397 3.146 3.850 -1.2995 2.0168 0.1226 36623TIP3 OH266442 5.406 5.070 1.334 0.1806 0.2192 0.0475 36623TIP3 H166443 5.416 5.154 1.380 1.2495 1.2865 -1.9869 36623TIP3 H266444 5.312 5.053 1.335 -0.4239 2.8366 -1.7193 36624TIP3 OH266445 7.119 8.676 3.049 -0.1439 0.3782 -0.0056 36624TIP3 H166446 7.083 8.629 3.124 1.3857 0.4352 0.8078 36624TIP3 H266447 7.044 8.693 2.992 -1.2438 -0.1282 1.2596 36625TIP3 OH266448 0.710 4.443 0.802 -0.0056 -0.5854 -0.3395 36625TIP3 H166449 0.735 4.439 0.709 -2.5286 -2.0521 -1.0408 36625TIP3 H266450 0.783 4.401 0.848 1.4050 0.3751 -1.5755 36626TIP3 OH266451 4.023 5.550 0.680 -0.1861 0.4620 -0.6160 36626TIP3 H166452 3.933 5.517 0.689 0.4174 -0.6033 2.8135 36626TIP3 H266453 4.017 5.642 0.706 -0.2124 0.1881 0.4027 36627TIP3 OH266454 8.052 5.096 2.997 -0.0715 0.0922 0.2525 36627TIP3 H166455 8.129 5.041 2.988 -0.0899 0.0139 0.5699 36627TIP3 H266456 8.070 5.152 3.073 0.4828 1.3895 -0.7931 36628TIP3 OH266457 5.031 2.670 13.007 0.3619 0.0397 -0.5263 36628TIP3 H166458 5.118 2.631 13.015 0.2015 -0.3407 -0.6716 36628TIP3 H266459 4.973 2.598 12.982 -0.1246 0.1421 0.2481 36629TIP3 OH266460 0.997 0.604 4.446 -0.1349 -0.9272 0.4877 36629TIP3 H166461 0.918 0.557 4.472 -0.1117 -0.9137 0.5845 36629TIP3 H266462 1.038 0.628 4.529 -0.1887 -0.6642 0.4390 36630TIP3 OH266463 10.026 0.030 10.494 -0.4055 0.4515 0.1142 36630TIP3 H166464 9.963 0.067 10.556 0.4652 0.9143 0.7408 36630TIP3 H266465 10.074 0.106 10.461 -1.3910 0.3188 -1.7805 36631TIP3 OH266466 3.949 11.553 12.104 -0.3071 0.4605 0.0552 36631TIP3 H166467 3.999 11.634 12.108 -0.8984 0.8683 -0.5320 36631TIP3 H266468 3.896 11.561 12.025 -0.8023 -0.2449 0.2974 36632TIP3 OH266469 3.170 8.792 3.022 -0.0391 -0.5425 0.4824 36632TIP3 H166470 3.086 8.758 2.989 -0.2121 -1.3212 1.6459 36632TIP3 H266471 3.150 8.821 3.111 0.7001 0.2663 0.3938 36633TIP3 OH266472 9.767 0.377 13.261 0.6889 0.2447 0.2588 36633TIP3 H166473 9.776 0.412 13.172 -0.3556 -0.1397 -0.0123 36633TIP3 H266474 9.825 0.301 13.263 0.8319 0.3454 -0.0501 36634TIP3 OH266475 10.760 3.853 3.884 0.1479 0.3697 0.1764 36634TIP3 H166476 10.821 3.916 3.847 -0.9663 0.5562 -1.4508 36634TIP3 H266477 10.673 3.892 3.868 -0.5600 -1.5037 -0.7792 36635TIP3 OH266478 9.610 11.422 3.075 -0.2660 -0.0992 -0.5325 36635TIP3 H166479 9.628 11.328 3.077 -0.6555 -0.2463 3.3105 36635TIP3 H266480 9.682 11.460 3.026 0.7173 -2.2639 -0.8665 36636TIP3 OH266481 5.955 2.063 13.377 0.5550 -0.5495 -0.3022 36636TIP3 H166482 5.868 2.048 13.340 -0.6874 -1.5342 2.6996 36636TIP3 H266483 5.973 2.155 13.358 -1.6046 -0.0274 -0.1465 36637TIP3 OH266484 1.935 0.853 0.764 -0.1300 -0.1739 0.1555 36637TIP3 H166485 1.914 0.934 0.811 -0.1532 -0.1108 0.0365 36637TIP3 H266486 1.988 0.802 0.826 -0.3987 -0.2139 0.3536 36638TIP3 OH266487 0.631 9.168 2.430 -0.1651 0.0412 0.0859 36638TIP3 H166488 0.659 9.121 2.508 0.6756 -0.9240 -0.7692 36638TIP3 H266489 0.706 9.222 2.405 -0.7454 1.0423 0.4438 36639TIP3 OH266490 0.767 4.174 13.018 0.6966 -0.1532 0.1201 36639TIP3 H166491 0.698 4.238 13.036 -0.7375 -1.5730 -0.1244 36639TIP3 H266492 0.825 4.219 12.956 -0.9965 0.4682 -1.1021 36640TIP3 OH266493 11.151 9.777 3.654 -0.1553 0.0812 -0.6263 36640TIP3 H166494 11.238 9.811 3.638 0.5258 -1.3391 -0.1200 36640TIP3 H266495 11.127 9.811 3.740 0.7287 -1.0613 0.1048 36641TIP3 OH266496 5.724 5.204 3.226 -0.3632 0.1349 0.1303 36641TIP3 H166497 5.693 5.195 3.137 -0.2293 2.0401 -0.1416 36641TIP3 H266498 5.817 5.179 3.222 -0.7096 -1.1966 0.0560 36642TIP3 OH266499 4.813 10.060 8.978 -0.4263 -0.0739 -0.0699 36642TIP3 H166500 4.798 9.991 8.914 1.4966 -0.9123 0.3124 36642TIP3 H266501 4.766 10.031 9.056 -0.0835 -0.7003 -0.0878 36643TIP3 OH266502 7.814 8.051 4.689 -0.0189 0.4146 0.3307 36643TIP3 H166503 7.824 8.100 4.771 -1.9056 -0.7981 1.3531 36643TIP3 H266504 7.738 8.090 4.647 -0.2058 -0.1901 0.0986 36644TIP3 OH266505 0.083 9.267 3.965 0.3538 -0.1294 0.2438 36644TIP3 H166506 0.069 9.212 4.042 -3.0480 0.9175 0.5300 36644TIP3 H266507 0.088 9.356 4.000 2.1457 0.1056 -0.5225 36645TIP3 OH266508 10.365 11.215 0.904 0.1949 0.3675 0.1361 36645TIP3 H166509 10.372 11.276 0.978 2.0756 1.3370 -0.7765 36645TIP3 H266510 10.440 11.235 0.849 -1.0905 -0.4123 -2.0094 36646TIP3 OH266511 8.083 9.898 0.731 -0.4535 -0.1739 -0.4077 36646TIP3 H166512 8.111 9.846 0.806 -1.2446 1.3978 1.0614 36646TIP3 H266513 8.159 9.949 0.707 0.0622 -1.3203 -1.2770 36647TIP3 OH266514 5.311 3.700 13.278 0.0310 0.1416 -0.3854 36647TIP3 H166515 5.386 3.743 13.319 -1.7297 1.7792 1.3470 36647TIP3 H266516 5.292 3.625 13.335 -0.9253 1.0007 0.4713 36648TIP3 OH266517 9.316 1.678 2.788 -0.2710 -0.2202 0.5282 36648TIP3 H166518 9.373 1.654 2.861 1.2615 0.7551 -0.2825 36648TIP3 H266519 9.371 1.732 2.731 -2.0308 0.8389 -0.2853 36649TIP3 OH266520 4.965 5.047 0.104 -0.4212 0.1851 -0.4382 36649TIP3 H166521 4.879 5.068 0.070 -0.9578 0.3186 0.9254 36649TIP3 H266522 4.960 4.954 0.126 -0.3852 0.3064 0.0927 36650TIP3 OH266523 3.441 10.503 3.527 -0.5003 0.3554 0.3509 36650TIP3 H166524 3.484 10.434 3.578 2.0361 0.1574 -1.8302 36650TIP3 H266525 3.448 10.581 3.582 0.7163 -0.1706 0.9775 36651TIP3 OH266526 8.330 6.107 -0.016 0.5002 -0.6187 0.0114 36651TIP3 H166527 8.337 6.126 0.078 -0.9017 0.3711 -0.0498 36651TIP3 H266528 8.315 6.013 -0.021 3.5728 -1.2305 0.5767 36652TIP3 OH266529 8.449 1.507 4.874 0.6645 -0.0987 -0.3167 36652TIP3 H166530 8.505 1.529 4.949 1.6959 -1.8687 -0.4935 36652TIP3 H266531 8.374 1.461 4.913 0.9320 -0.5440 -0.3255 36653TIP3 OH266532 1.003 3.948 0.329 0.0917 0.1712 0.1070 36653TIP3 H166533 0.916 3.910 0.343 -0.2847 0.8982 -0.1957 36653TIP3 H266534 0.991 4.042 0.344 0.9372 0.2144 0.5419 36654TIP3 OH266535 5.772 0.174 4.690 0.0929 -0.1890 -0.7463 36654TIP3 H166536 5.743 0.083 4.685 2.0436 -0.9464 0.5222 36654TIP3 H266537 5.743 0.204 4.777 1.3226 -0.3329 -0.2666 36655TIP3 OH266538 7.086 0.940 2.247 0.2268 0.9992 -0.1502 36655TIP3 H166539 6.994 0.932 2.272 -0.0071 0.5777 -1.1056 36655TIP3 H266540 7.134 0.892 2.314 0.0460 3.6586 2.0658 36656TIP3 OH266541 5.566 7.255 1.629 0.7330 -0.0906 -0.2499 36656TIP3 H166542 5.610 7.188 1.681 -0.0430 -0.1785 0.3091 36656TIP3 H266543 5.485 7.213 1.600 0.9256 0.1256 -1.1235 36657TIP3 OH266544 3.874 0.065 2.073 -0.2753 -0.0080 0.2457 36657TIP3 H166545 3.953 0.112 2.099 -0.3563 1.6338 -2.1394 36657TIP3 H266546 3.802 0.125 2.091 -0.4176 0.7865 -2.4671 36658TIP3 OH266547 11.485 0.192 1.023 0.1802 -0.2442 -0.1456 36658TIP3 H166548 11.421 0.140 0.973 -0.6685 -0.5148 1.1574 36658TIP3 H266549 11.496 0.143 1.105 -0.9738 1.7977 1.3144 36659TIP3 OH266550 4.956 0.661 11.394 -0.2577 -0.0160 0.3124 36659TIP3 H166551 4.951 0.734 11.455 0.0769 -1.2751 1.9052 36659TIP3 H266552 5.050 0.642 11.386 -0.3009 0.0875 -0.5417 36660TIP3 OH266553 6.732 2.452 3.848 0.3921 -0.1555 0.1879 36660TIP3 H166554 6.788 2.508 3.901 0.5385 -0.6885 0.6111 36660TIP3 H266555 6.706 2.506 3.774 -1.0889 1.1364 1.5930 36661TIP3 OH266556 3.392 2.423 1.970 0.0898 -0.4517 -0.2137 36661TIP3 H166557 3.385 2.469 1.887 -0.6695 0.2939 0.2486 36661TIP3 H266558 3.321 2.458 2.023 1.0315 -0.3258 1.0236 36662TIP3 OH266559 1.437 1.891 1.133 0.0354 0.2893 -0.6849 36662TIP3 H166560 1.451 1.813 1.080 0.1227 0.6614 -1.2116 36662TIP3 H266561 1.381 1.948 1.080 -1.3957 -0.0870 0.3501 36663TIP3 OH266562 1.537 0.921 2.729 0.5761 -0.1420 -0.5602 36663TIP3 H166563 1.490 0.877 2.658 0.0806 -1.3512 0.4609 36663TIP3 H266564 1.511 1.013 2.723 -2.1455 -0.7888 0.0771 36664TIP3 OH266565 4.120 2.260 3.460 0.5872 0.0706 -0.3844 36664TIP3 H166566 4.046 2.208 3.429 0.4032 -0.9806 1.6794 36664TIP3 H266567 4.120 2.337 3.403 -2.4550 0.3981 -0.1129 36665TIP3 OH266568 1.818 0.212 4.852 -0.2757 -0.0283 0.0478 36665TIP3 H166569 1.753 0.166 4.906 -0.1788 0.1213 0.2944 36665TIP3 H266570 1.866 0.142 4.808 0.8411 -0.2528 1.5312 36666TIP3 OH266571 8.952 4.281 2.248 0.0503 0.0265 0.3493 36666TIP3 H166572 8.902 4.354 2.285 -0.4669 -1.0336 1.8528 36666TIP3 H266573 8.892 4.206 2.252 0.9342 -0.7312 -0.1101 36667TIP3 OH266574 6.695 3.789 4.597 0.4226 -0.6573 0.0449 36667TIP3 H166575 6.720 3.881 4.588 -1.1718 -0.2615 -0.6766 36667TIP3 H266576 6.633 3.788 4.670 -0.6222 -0.9148 -0.8266 36668TIP3 OH266577 7.788 1.142 0.098 -0.1027 0.4334 -0.1006 36668TIP3 H166578 7.728 1.086 0.049 0.8372 0.5085 -1.4034 36668TIP3 H266579 7.820 1.205 0.034 0.5344 1.0758 0.8177 36669TIP3 OH266580 6.276 0.918 3.015 0.1312 -0.0327 -0.2914 36669TIP3 H166581 6.233 0.931 2.930 1.1929 0.1215 -0.8111 36669TIP3 H266582 6.369 0.908 2.995 0.1687 -2.2582 0.6175 36670TIP3 OH266583 2.801 5.543 4.330 -0.2806 -0.8594 -0.2010 36670TIP3 H166584 2.890 5.537 4.295 1.0851 0.0884 2.8256 36670TIP3 H266585 2.784 5.637 4.337 -0.4893 -0.9952 1.5161 36671TIP3 OH266586 1.820 1.800 1.053 0.0985 0.3211 0.1230 36671TIP3 H166587 1.766 1.852 0.993 -1.0930 0.4066 1.2326 36671TIP3 H266588 1.871 1.864 1.101 -1.5390 0.5586 1.6549 36672TIP3 OH266589 9.150 7.175 12.789 -0.0222 -0.0540 0.1003 36672TIP3 H166590 9.163 7.083 12.810 -2.3216 -0.1634 1.4192 36672TIP3 H266591 9.171 7.221 12.870 1.4293 0.6646 -0.6430 36673TIP3 OH266592 7.380 11.244 2.976 0.4662 0.1661 -0.4864 36673TIP3 H166593 7.412 11.333 2.963 -1.0590 0.5424 -1.9740 36673TIP3 H266594 7.433 11.210 3.049 1.5912 2.0024 -0.3838 36674TIP3 OH266595 7.762 1.239 3.255 -0.0303 0.4026 0.3700 36674TIP3 H166596 7.735 1.180 3.325 1.6111 -0.1495 0.5594 36674TIP3 H266597 7.694 1.230 3.189 -1.3748 0.5881 1.6585 36675TIP3 OH266598 10.119 0.630 2.729 0.2753 0.2842 -0.2447 36675TIP3 H166599 10.151 0.718 2.744 0.2902 0.5347 -1.5904 36675TIP3 H266600 10.025 0.641 2.714 0.4650 0.2425 -1.5755 36676TIP3 OH266601 1.477 8.693 1.166 0.5116 -0.6126 0.5401 36676TIP3 H166602 1.555 8.691 1.110 -0.2491 -1.0373 -0.5215 36676TIP3 H266603 1.413 8.742 1.116 -1.5159 -4.2475 -0.7835 36677TIP3 OH266604 5.708 2.370 3.836 -0.1351 -0.4334 -0.1315 36677TIP3 H166605 5.742 2.426 3.905 -1.6870 -0.6784 0.8721 36677TIP3 H266606 5.782 2.313 3.813 1.2816 1.5183 -0.7334 36678TIP3 OH266607 0.401 8.093 0.300 -0.0443 0.3437 -0.3908 36678TIP3 H166608 0.441 8.171 0.262 -0.4761 0.5921 -0.3335 36678TIP3 H266609 0.325 8.125 0.348 -1.3651 -0.3065 -1.9747 36679TIP3 OH266610 4.797 0.191 4.688 0.0711 0.0980 -0.3412 36679TIP3 H166611 4.828 0.167 4.775 -0.5229 0.0192 -0.1404 36679TIP3 H266612 4.793 0.108 4.640 -0.9200 -0.0720 0.0025 36680TIP3 OH266613 10.332 2.323 3.439 0.1637 -0.0478 0.2958 36680TIP3 H166614 10.389 2.288 3.370 0.8649 -2.0232 1.7793 36680TIP3 H266615 10.372 2.406 3.464 -0.3680 0.9468 -1.9196 36681TIP3 OH266616 3.319 3.399 1.278 0.2542 0.0120 -0.1920 36681TIP3 H166617 3.375 3.333 1.239 -0.2351 -0.7620 0.3830 36681TIP3 H266618 3.259 3.350 1.335 -0.7877 0.8435 -0.5305 36682TIP3 OH266619 7.142 10.950 4.664 -0.5738 -0.3316 -0.6468 36682TIP3 H166620 7.193 11.006 4.723 0.0398 -3.3297 1.8898 36682TIP3 H266621 7.050 10.971 4.685 -0.3640 0.0810 -0.1066 36683TIP3 OH266622 9.767 4.271 3.360 0.3387 0.2416 -0.5042 36683TIP3 H166623 9.718 4.226 3.429 0.3460 0.6743 -0.2085 36683TIP3 H266624 9.704 4.279 3.288 -0.3979 1.7315 0.2561 36684TIP3 OH266625 2.426 5.804 0.375 -0.6266 -0.2506 0.8704 36684TIP3 H166626 2.396 5.829 0.462 -0.8652 3.2732 -0.0812 36684TIP3 H266627 2.520 5.791 0.385 -0.5622 0.6475 1.5838 36685TIP3 OH266628 4.883 10.849 11.868 0.2306 -0.6473 0.1955 36685TIP3 H166629 4.970 10.821 11.842 0.6611 0.8842 -0.1266 36685TIP3 H266630 4.896 10.897 11.949 0.0708 1.5622 -0.9963 36686TIP3 OH266631 10.776 3.487 2.668 0.0311 -0.1616 0.0121 36686TIP3 H166632 10.777 3.409 2.724 -0.9700 -1.7849 -2.0836 36686TIP3 H266633 10.719 3.548 2.714 -1.5930 -1.8182 0.3429 36687TIP3 OH266634 8.159 2.924 4.406 0.3714 0.0259 0.5435 36687TIP3 H166635 8.150 2.845 4.461 1.2105 -0.2859 0.2405 36687TIP3 H266636 8.169 2.995 4.469 -0.5296 -0.0720 0.8267 36688TIP3 OH266637 9.246 1.869 3.420 0.5259 0.3430 -0.2457 36688TIP3 H166638 9.158 1.838 3.440 0.6932 -0.2393 -0.4059 36688TIP3 H266639 9.236 1.920 3.340 0.0926 1.5093 0.5283 36689TIP3 OH266640 6.708 6.965 4.187 -0.1123 -0.0106 -0.0076 36689TIP3 H166641 6.741 6.887 4.231 2.0420 2.2450 2.7508 36689TIP3 H266642 6.735 6.955 4.095 2.3455 -1.4334 0.7797 36690TIP3 OH266643 1.076 0.680 11.343 0.1059 -0.0739 -0.6251 36690TIP3 H166644 1.024 0.649 11.269 2.0212 1.6253 -2.8430 36690TIP3 H266645 1.012 0.717 11.403 -1.4968 -1.0431 -1.6493 36691TIP3 OH266646 6.802 11.139 5.430 -0.4301 0.0055 0.0944 36691TIP3 H166647 6.869 11.071 5.435 -0.9938 -0.6035 -0.5299 36691TIP3 H266648 6.850 11.221 5.444 0.2137 -0.5245 1.0800 36692TIP3 OH266649 3.505 8.815 1.879 0.8680 0.6621 0.2801 36692TIP3 H166650 3.434 8.777 1.931 0.5237 -0.2434 -0.8314 36692TIP3 H266651 3.504 8.908 1.903 -2.4798 1.2754 -1.6463 36693TIP3 OH266652 0.374 0.956 4.443 -0.0970 0.2358 0.2481 36693TIP3 H166653 0.362 0.970 4.537 -1.2505 -1.2163 0.3459 36693TIP3 H266654 0.460 0.994 4.424 -0.0795 1.0310 1.7722 36694TIP3 OH266655 4.997 1.078 3.592 -0.0804 0.2568 0.3535 36694TIP3 H166656 4.958 1.159 3.560 2.1178 1.3291 0.1493 36694TIP3 H266657 5.025 1.032 3.512 0.7412 0.4342 0.5273 36695TIP3 OH266658 8.784 8.140 9.670 -0.1988 0.1494 -0.2408 36695TIP3 H166659 8.872 8.103 9.681 -0.1665 0.1718 -0.4293 36695TIP3 H266660 8.798 8.234 9.664 0.0475 0.0095 -3.0374 36696TIP3 OH266661 9.951 9.464 0.249 -0.1302 0.7306 0.2840 36696TIP3 H166662 9.871 9.412 0.244 -0.9429 1.6969 2.0921 36696TIP3 H266663 9.927 9.539 0.304 1.6737 1.7141 -0.1996 36697TIP3 OH266664 6.657 2.025 13.527 -0.9020 0.0766 0.2594 36697TIP3 H166665 6.709 2.079 13.468 2.8504 -1.0541 2.1572 36697TIP3 H266666 6.627 2.085 13.595 1.8032 0.2193 1.4553 36698TIP3 OH266667 10.789 7.363 1.336 -0.5983 0.8459 0.0689 36698TIP3 H166668 10.749 7.382 1.421 0.0067 0.1358 0.5240 36698TIP3 H266669 10.726 7.397 1.273 -1.1467 1.2257 0.7964 36699TIP3 OH266670 7.981 0.598 11.892 -0.1980 0.6444 -0.2903 36699TIP3 H166671 7.978 0.693 11.889 -0.1011 0.6568 0.0112 36699TIP3 H266672 8.007 0.577 11.982 0.3401 0.3480 -0.5063 36700TIP3 OH266673 0.232 10.850 3.394 -0.2776 0.5653 0.1413 36700TIP3 H166674 0.190 10.800 3.324 0.6909 -0.5668 0.3427 36700TIP3 H266675 0.171 10.921 3.413 -0.9812 0.3564 -1.2120 36701TIP3 OH266676 0.661 9.960 1.179 -0.0944 0.2140 0.1981 36701TIP3 H166677 0.630 9.873 1.204 2.1257 -0.6473 0.1825 36701TIP3 H266678 0.666 10.008 1.262 -0.9504 0.2316 0.2534 36702TIP3 OH266679 2.690 3.678 13.307 -0.0247 -0.1233 0.3336 36702TIP3 H166680 2.711 3.721 13.224 0.7292 -0.3372 0.4057 36702TIP3 H266681 2.748 3.720 13.371 0.5020 -1.0270 0.4607 36703TIP3 OH266682 1.629 3.559 0.507 -0.0965 -0.5215 -0.1398 36703TIP3 H166683 1.598 3.489 0.449 -0.5961 -0.9077 0.5729 36703TIP3 H266684 1.614 3.525 0.595 0.1497 0.2722 0.2157 36704TIP3 OH266685 8.220 11.129 11.847 0.5097 -0.1562 -0.3606 36704TIP3 H166686 8.300 11.088 11.880 0.2745 -0.6660 -0.4164 36704TIP3 H266687 8.149 11.079 11.887 0.2052 -1.3877 -2.2910 36705TIP3 OH266688 6.106 1.869 0.630 0.1391 0.1535 0.1717 36705TIP3 H166689 6.040 1.906 0.689 0.8108 0.8912 0.4826 36705TIP3 H266690 6.105 1.775 0.648 0.7395 0.4308 1.8051 36706TIP3 OH266691 0.965 4.305 12.864 -0.1905 0.0274 0.3067 36706TIP3 H166692 0.912 4.349 12.797 -1.3184 -1.1743 0.3807 36706TIP3 H266693 1.048 4.352 12.863 -0.7812 1.1027 -0.7601 36707TIP3 OH266694 8.825 1.387 4.498 -0.4594 -0.5655 0.1276 36707TIP3 H166695 8.764 1.383 4.572 1.1194 0.6080 1.5943 36707TIP3 H266696 8.898 1.331 4.524 -1.2772 -2.8417 -2.0795 36708TIP3 OH266697 3.492 9.017 3.145 -0.3175 -0.5707 0.3886 36708TIP3 H166698 3.492 8.940 3.088 -1.6244 0.2499 -0.7942 36708TIP3 H266699 3.401 9.046 3.147 0.0405 0.5781 1.3185 36709TIP3 OH266700 7.907 11.305 4.346 -0.1170 0.4140 0.6202 36709TIP3 H166701 7.874 11.229 4.300 -1.1744 1.1340 0.1683 36709TIP3 H266702 7.997 11.282 4.368 0.0233 -0.4198 -0.7196 36710TIP3 OH266703 5.434 8.220 2.767 0.0998 -0.2123 0.7824 36710TIP3 H166704 5.453 8.289 2.830 0.3508 0.8268 -0.3902 36710TIP3 H266705 5.496 8.234 2.695 -0.3027 -1.2360 0.2017 36711TIP3 OH266706 10.004 5.553 2.273 0.2249 -0.2726 -0.2376 36711TIP3 H166707 10.003 5.573 2.179 0.7529 -2.7699 -0.8282 36711TIP3 H266708 10.087 5.588 2.304 1.6530 -2.3622 -1.4782 36712TIP3 OH266709 0.932 1.468 3.309 0.0196 0.2290 -0.3627 36712TIP3 H166710 0.927 1.451 3.215 0.3249 0.4153 -0.4155 36712TIP3 H266711 0.973 1.554 3.315 0.7876 -0.1478 -0.0380 36713TIP3 OH266712 11.420 4.936 13.228 0.6056 0.2160 -0.3364 36713TIP3 H166713 11.469 4.874 13.174 1.1508 0.3771 -0.0392 36713TIP3 H266714 11.370 4.988 13.165 2.2710 1.3001 -0.8300 36714TIP3 OH266715 2.992 10.530 4.862 0.0659 -0.4248 0.0035 36714TIP3 H166716 2.903 10.547 4.892 0.2588 2.4320 -0.7695 36714TIP3 H266717 2.986 10.447 4.815 -2.2451 -0.1659 -0.2688 36715TIP3 OH266718 6.762 2.861 4.278 -0.1813 0.4162 -0.5146 36715TIP3 H166719 6.776 2.953 4.254 2.0273 0.2202 -0.1723 36715TIP3 H266720 6.667 2.854 4.289 -0.4702 2.4984 -1.1222 36716TIP3 OH266721 4.721 4.508 2.396 0.6972 0.5755 -0.2042 36716TIP3 H166722 4.764 4.431 2.432 -0.3368 -1.2384 -2.5348 36716TIP3 H266723 4.631 4.503 2.428 0.5307 0.5737 -0.6582 36717TIP3 OH266724 1.146 2.870 3.544 0.5167 -0.2964 -0.2828 36717TIP3 H166725 1.085 2.889 3.615 1.9773 -1.8592 1.5091 36717TIP3 H266726 1.199 2.950 3.536 -0.9398 0.6266 -1.0428 36718TIP3 OH266727 6.699 4.590 4.563 0.7477 -0.2828 -0.0480 36718TIP3 H166728 6.641 4.513 4.563 2.7288 -1.9070 1.3339 36718TIP3 H266729 6.716 4.607 4.471 -1.9541 0.3781 -0.5249 36719TIP3 OH266730 9.052 7.972 3.313 -0.3578 0.2381 -0.0606 36719TIP3 H166731 9.139 7.935 3.329 -0.5556 0.3441 1.4054 36719TIP3 H266732 9.065 8.066 3.317 -0.3760 0.2771 -0.8348 36720TIP3 OH266733 10.853 1.629 1.634 -0.5841 -0.0375 0.0855 36720TIP3 H166734 10.763 1.646 1.606 -1.0443 1.2420 2.0920 36720TIP3 H266735 10.879 1.710 1.679 0.6074 -1.3110 1.8337 36721TIP3 OH266736 0.144 2.343 1.621 -0.3873 0.3445 -0.1185 36721TIP3 H166737 0.167 2.423 1.670 4.3059 0.1504 -1.5456 36721TIP3 H266738 0.099 2.375 1.543 0.3954 1.5277 -0.1149 36722TIP3 OH266739 1.178 2.268 0.172 -0.3281 0.1681 0.2703 36722TIP3 H166740 1.204 2.179 0.198 0.6375 0.8859 1.8711 36722TIP3 H266741 1.172 2.263 0.076 0.7773 -1.3414 0.2288 36723TIP3 OH266742 0.234 7.490 12.723 -0.0624 0.2344 -0.5150 36723TIP3 H166743 0.321 7.467 12.690 -0.4996 -1.2594 -0.6799 36723TIP3 H266744 0.250 7.529 12.808 0.8149 0.6751 -0.8669 36724TIP3 OH266745 7.998 1.669 3.711 0.7602 -0.4519 -0.3822 36724TIP3 H166746 7.915 1.634 3.744 0.8937 0.0668 0.5370 36724TIP3 H266747 8.061 1.650 3.781 1.0794 0.5902 -0.3718 36725TIP3 OH266748 7.507 3.008 2.913 0.1469 -0.6539 0.5762 36725TIP3 H166749 7.492 3.041 3.002 -1.1587 -0.7708 0.4174 36725TIP3 H266750 7.420 3.007 2.873 0.6787 -0.8993 -0.6051 36726TIP3 OH266751 3.354 4.852 1.415 -0.0075 0.4133 0.3465 36726TIP3 H166752 3.299 4.816 1.345 -0.2901 0.0944 0.7287 36726TIP3 H266753 3.335 4.945 1.415 -0.1679 0.3815 0.1370 36727TIP3 OH266754 5.757 1.077 4.980 -1.0644 -0.6221 0.2578 36727TIP3 H166755 5.742 0.984 4.994 1.0986 -0.9308 0.9320 36727TIP3 H266756 5.758 1.115 5.068 -0.4865 -0.2427 0.0959 36728TIP3 OH266757 6.592 8.337 8.265 -0.0069 0.2203 0.3776 36728TIP3 H166758 6.678 8.343 8.223 0.4458 -1.4611 0.9597 36728TIP3 H266759 6.581 8.421 8.310 0.5765 1.0952 -1.0493 36729TIP3 OH266760 6.301 4.815 4.479 -0.0189 -0.2626 0.1751 36729TIP3 H166761 6.272 4.725 4.491 -0.6993 -0.2499 -1.1520 36729TIP3 H266762 6.310 4.849 4.568 -0.2760 -1.4683 0.6873 36730TIP3 OH266763 7.637 2.988 0.960 -0.4296 -0.1608 0.3172 36730TIP3 H166764 7.552 2.944 0.958 -1.0863 1.0861 -0.0735 36730TIP3 H266765 7.687 2.939 1.026 -1.7386 -0.3987 1.1842 36731TIP3 OH266766 4.284 7.505 2.494 -0.1013 0.0445 0.0905 36731TIP3 H166767 4.280 7.594 2.459 -1.4929 -0.2041 -0.4227 36731TIP3 H266768 4.270 7.515 2.588 -0.8928 0.3287 -0.0480 36732TIP3 OH266769 9.268 1.382 2.187 0.3432 -0.0890 0.5798 36732TIP3 H166770 9.228 1.411 2.105 0.2442 -1.6496 0.0475 36732TIP3 H266771 9.201 1.398 2.253 -0.4530 -0.9092 -0.0099 36733TIP3 OH266772 0.543 11.001 4.950 0.0271 0.4262 -0.6201 36733TIP3 H166773 0.626 11.034 4.985 0.8684 0.2934 -2.3667 36733TIP3 H266774 0.542 10.908 4.974 0.7983 0.2317 -1.2892 36734TIP3 OH266775 6.192 9.808 2.892 0.2531 -0.2829 -0.3457 36734TIP3 H166776 6.201 9.855 2.809 0.3143 0.7300 0.2153 36734TIP3 H266777 6.201 9.716 2.868 0.1764 -0.0183 -1.4757 36735TIP3 OH266778 8.939 3.542 3.134 -0.0611 -0.2331 -0.4737 36735TIP3 H166779 8.866 3.592 3.098 0.0265 0.1751 -0.0881 36735TIP3 H266780 8.935 3.458 3.088 0.9800 0.7939 -2.6356 36736TIP3 OH266781 0.829 0.060 3.424 -0.0592 -0.6377 -0.3347 36736TIP3 H166782 0.795 0.048 3.512 0.8101 -0.0337 0.0938 36736TIP3 H266783 0.860 0.151 3.422 -0.2196 -0.5958 -1.3105 36737TIP3 OH266784 2.587 3.128 11.366 -0.2419 -0.0029 0.2495 36737TIP3 H166785 2.546 3.198 11.316 -0.6200 -0.2586 0.1908 36737TIP3 H266786 2.680 3.137 11.350 -0.3031 0.3921 0.1213 36738TIP3 OH266787 9.278 11.115 9.455 0.1784 0.0599 -0.0907 36738TIP3 H166788 9.268 11.020 9.463 -0.7115 0.0555 -0.9668 36738TIP3 H266789 9.247 11.134 9.366 -0.5824 1.2806 0.4167 36739TIP3 OH266790 0.620 0.063 3.222 0.5263 -0.5460 0.0247 36739TIP3 H166791 0.531 0.035 3.242 0.3854 -0.7939 -0.9131 36739TIP3 H266792 0.673 0.024 3.291 0.0237 -1.1852 0.0598 36740TIP3 OH266793 7.822 7.553 2.220 -0.1460 0.9855 -0.0703 36740TIP3 H166794 7.835 7.541 2.314 -1.6679 -1.3279 -0.0839 36740TIP3 H266795 7.894 7.505 2.179 1.2128 2.9734 -0.1672 36741TIP3 OH266796 10.252 5.936 0.907 -0.2248 0.1670 0.5267 36741TIP3 H166797 10.188 5.868 0.887 -0.8622 0.9701 -0.2944 36741TIP3 H266798 10.315 5.894 0.966 1.2138 -2.0999 -2.3487 36742TIP3 OH266799 9.184 8.680 3.654 -0.0615 0.4514 -0.4087 36742TIP3 H166800 9.166 8.734 3.577 0.6593 0.6550 -0.4378 36742TIP3 H266801 9.240 8.610 3.621 -1.0308 -0.3632 -0.3864 36743TIP3 OH266802 1.903 3.159 10.106 -0.6230 0.0542 0.1973 36743TIP3 H166803 1.851 3.194 10.179 0.7382 0.4670 1.0005 36743TIP3 H266804 1.881 3.216 10.032 -0.9985 0.4945 0.6349 36744TIP3 OH266805 10.960 10.840 2.193 0.3428 -0.0426 -0.4395 36744TIP3 H166806 10.908 10.865 2.270 -1.6075 2.4376 -2.3518 36744TIP3 H266807 10.968 10.745 2.200 -1.0995 -0.0966 2.0013 36745TIP3 OH266808 6.017 0.268 2.737 -0.0968 -0.2066 0.8422 36745TIP3 H166809 6.042 0.311 2.819 1.1440 -0.6541 0.7175 36745TIP3 H266810 6.036 0.176 2.752 2.3510 -0.0598 -0.6702 36746TIP3 OH266811 8.828 3.525 3.619 -0.5098 -0.2770 -0.4430 36746TIP3 H166812 8.880 3.528 3.538 1.2101 -0.5599 0.6062 36746TIP3 H266813 8.746 3.568 3.595 0.7462 1.5929 -1.7976 36747TIP3 OH266814 8.599 4.354 1.116 0.6566 0.4949 0.3416 36747TIP3 H166815 8.563 4.418 1.055 1.8623 -0.2797 -1.2449 36747TIP3 H266816 8.556 4.271 1.092 -0.2786 0.5198 1.8264 36748TIP3 OH266817 11.404 8.289 2.328 0.5570 0.1830 0.1265 36748TIP3 H166818 11.324 8.335 2.303 -1.6693 -2.8310 1.2191 36748TIP3 H266819 11.407 8.212 2.272 -0.3777 -2.6174 3.6060 36749TIP3 OH266820 8.535 10.420 4.312 1.3658 -0.1788 0.4586 36749TIP3 H166821 8.519 10.458 4.398 -0.9728 -0.1547 0.0744 36749TIP3 H266822 8.570 10.333 4.330 -1.2492 -1.1123 1.5714 36750TIP3 OH266823 0.946 3.103 0.755 0.4797 0.8164 -0.2487 36750TIP3 H166824 1.018 3.069 0.808 1.3676 1.4805 -0.9859 36750TIP3 H266825 0.908 3.026 0.713 2.4072 0.6470 -1.8401 36751TIP3 OH266826 7.582 1.737 1.943 0.2092 -0.1631 -0.8509 36751TIP3 H166827 7.487 1.730 1.933 0.1299 0.3795 -0.5107 36751TIP3 H266828 7.618 1.677 1.878 -0.3908 -2.5326 0.8673 36752TIP3 OH266829 7.358 11.313 2.648 0.6120 -0.3848 0.4922 36752TIP3 H166830 7.314 11.387 2.688 -0.9879 -0.0272 -1.7239 36752TIP3 H266831 7.429 11.352 2.597 1.4621 -0.6594 1.4408 36753TIP3 OH266832 5.747 8.580 4.558 0.4699 -0.2060 -0.5025 36753TIP3 H166833 5.752 8.546 4.647 -1.4393 1.8673 0.4840 36753TIP3 H266834 5.746 8.675 4.568 -0.2845 0.0841 -2.6995 36754TIP3 OH266835 9.946 8.452 13.641 0.0473 -0.0282 0.0904 36754TIP3 H166836 9.874 8.401 13.605 -0.5432 -0.3706 1.6779 36754TIP3 H266837 10.022 8.393 13.639 0.5096 0.5426 -2.1854 36755TIP3 OH266838 6.407 7.376 3.042 0.8368 1.1901 -0.3783 36755TIP3 H166839 6.318 7.343 3.031 1.3288 -0.2762 -0.2692 36755TIP3 H266840 6.448 7.364 2.956 1.7409 -0.8919 0.2583 36756TIP3 OH266841 3.521 7.334 3.156 -0.1985 -0.1330 -0.2044 36756TIP3 H166842 3.461 7.374 3.092 0.0251 1.2301 0.4087 36756TIP3 H266843 3.561 7.408 3.201 0.2994 -1.0666 0.9297 36757TIP3 OH266844 5.116 4.135 13.514 -0.0309 0.0533 0.1933 36757TIP3 H166845 5.148 4.050 13.484 -1.3103 -0.4013 0.0438 36757TIP3 H266846 5.177 4.199 13.477 0.7837 -0.7830 0.0808 36758TIP3 OH266847 0.859 2.689 4.179 -0.5064 -0.2424 -0.8941 36758TIP3 H166848 0.829 2.778 4.199 0.0713 -0.2786 0.1813 36758TIP3 H266849 0.809 2.633 4.238 2.2807 -0.2243 1.7123 36759TIP3 OH266850 1.679 9.308 2.187 0.3802 -0.6253 -0.5151 36759TIP3 H166851 1.624 9.367 2.240 -0.5963 -1.3789 -0.6490 36759TIP3 H266852 1.693 9.232 2.243 0.0021 -1.0911 -1.0437 36760TIP3 OH266853 4.388 5.558 3.818 -0.0969 -0.1890 -0.4899 36760TIP3 H166854 4.413 5.607 3.897 0.0117 0.0093 -0.6452 36760TIP3 H266855 4.436 5.476 3.826 1.3660 0.5558 -1.2346 36761TIP3 OH266856 0.351 4.686 2.527 0.4313 0.2401 -0.2569 36761TIP3 H166857 0.288 4.742 2.481 0.4902 -0.3647 -1.1069 36761TIP3 H266858 0.417 4.747 2.560 -0.1943 0.8049 -0.0157 36762TIP3 OH266859 7.270 7.766 13.135 0.3884 0.1015 -0.7251 36762TIP3 H166860 7.345 7.734 13.085 0.1640 -3.3051 0.8201 36762TIP3 H266861 7.306 7.790 13.220 0.0743 1.1087 -0.8597 36763TIP3 OH266862 3.262 0.344 3.936 -0.0429 -0.2125 -0.1148 36763TIP3 H166863 3.235 0.252 3.940 0.5935 -0.4924 -1.4043 36763TIP3 H266864 3.292 0.364 4.025 -1.3293 -0.8734 0.4878 36764TIP3 OH266865 9.300 9.089 1.993 0.4450 -0.8238 0.4674 36764TIP3 H166866 9.365 9.107 1.925 -0.9670 0.7549 -0.5427 36764TIP3 H266867 9.315 9.158 2.058 -0.2381 -0.4091 0.1928 36765TIP3 OH266868 7.035 10.958 13.392 -0.0869 -0.4130 -0.3051 36765TIP3 H166869 7.111 10.900 13.394 -0.1419 -0.5777 2.7391 36765TIP3 H266870 6.962 10.902 13.367 0.3981 -0.8403 -0.7814 36766TIP3 OH266871 5.387 6.044 0.437 0.0819 -0.0125 0.2861 36766TIP3 H166872 5.456 5.989 0.475 0.2254 0.0118 0.0645 36766TIP3 H266873 5.406 6.044 0.343 1.0058 1.6760 0.4342 36767TIP3 OH266874 10.399 0.531 9.369 -0.5824 0.4158 -0.1686 36767TIP3 H166875 10.406 0.553 9.462 -0.8844 0.4541 -0.1536 36767TIP3 H266876 10.318 0.572 9.340 0.7484 2.5930 -1.0858 36768TIP3 OH266877 4.671 1.384 2.277 -0.4046 0.1814 -0.7652 36768TIP3 H166878 4.751 1.420 2.316 -0.4885 -1.3736 0.9718 36768TIP3 H266879 4.604 1.450 2.296 -0.0887 0.2224 0.2569 36769TIP3 OH266880 1.301 10.670 1.387 0.3197 -0.5717 0.4839 36769TIP3 H166881 1.267 10.759 1.382 2.1874 0.1724 -0.2081 36769TIP3 H266882 1.227 10.614 1.363 -0.4564 0.9102 -0.7611 36770TIP3 OH266883 6.262 7.565 3.495 0.1623 -0.3495 -0.0218 36770TIP3 H166884 6.308 7.513 3.561 1.2471 -0.7888 -1.0894 36770TIP3 H266885 6.181 7.517 3.478 -1.5576 1.2222 2.9987 36771TIP3 OH266886 1.169 3.633 2.116 0.1686 -0.2305 -0.4875 36771TIP3 H166887 1.245 3.577 2.136 -0.8158 -0.8216 1.9088 36771TIP3 H266888 1.118 3.581 2.054 0.4459 -0.9693 -0.1116 36772TIP3 OH266889 1.335 9.176 10.215 0.0340 0.2029 -0.2786 36772TIP3 H166890 1.289 9.194 10.133 -1.2920 0.4651 0.4934 36772TIP3 H266891 1.341 9.262 10.258 -0.8234 -0.1899 0.6578 36773TIP3 OH266892 7.455 4.473 13.445 -0.0897 -0.2240 -0.2459 36773TIP3 H166893 7.456 4.444 13.354 0.2501 0.4798 -0.4686 36773TIP3 H266894 7.486 4.563 13.443 -0.9204 0.1040 0.4608 36774TIP3 OH266895 11.219 3.537 13.045 -0.1840 -0.3525 0.5887 36774TIP3 H166896 11.136 3.541 12.997 -0.6016 -0.0707 1.3129 36774TIP3 H266897 11.285 3.519 12.978 -0.5071 1.7223 -0.3824 36775TIP3 OH266898 11.204 1.444 13.200 -0.0912 -0.1627 -0.0565 36775TIP3 H166899 11.231 1.489 13.280 -1.9999 -1.7633 1.6196 36775TIP3 H266900 11.273 1.380 13.184 0.0126 -0.2528 0.7108 36776TIP3 OH266901 4.714 0.529 3.258 0.3923 0.1957 -0.0186 36776TIP3 H166902 4.748 0.439 3.268 -1.5562 -0.4341 1.6489 36776TIP3 H266903 4.619 0.519 3.265 0.1707 2.4666 0.8785 36777TIP3 OH266904 4.131 4.161 1.524 -0.1330 -0.1036 -0.0701 36777TIP3 H166905 4.156 4.068 1.526 -2.4014 -0.7671 0.8994 36777TIP3 H266906 4.211 4.207 1.501 1.5112 -2.1619 1.1750 36778TIP3 OH266907 2.007 7.473 1.971 -0.7638 -0.1573 0.3951 36778TIP3 H166908 1.997 7.381 1.950 -0.3410 -0.2685 0.6622 36778TIP3 H266909 2.102 7.487 1.971 -0.8177 0.2239 0.5827 36779TIP3 OH266910 9.194 11.169 9.191 0.5061 0.6188 0.1493 36779TIP3 H166911 9.159 11.199 9.107 2.4230 1.9317 -0.2594 36779TIP3 H266912 9.212 11.076 9.177 -2.0881 0.0463 0.1870 36780TIP3 OH266913 1.010 2.803 2.461 0.4669 -0.1242 -0.0605 36780TIP3 H166914 1.058 2.721 2.449 1.1683 0.3227 -0.4200 36780TIP3 H266915 0.933 2.779 2.513 1.6936 -0.6473 1.5948 36781TIP3 OH266916 10.418 9.999 3.098 0.5055 -0.0056 -0.4239 36781TIP3 H166917 10.328 9.977 3.071 0.1654 0.8086 0.0014 36781TIP3 H266918 10.442 9.929 3.158 -0.0497 0.0523 -0.1242 36782TIP3 OH266919 6.716 2.869 2.409 -0.4451 -0.0766 -0.1772 36782TIP3 H166920 6.636 2.821 2.388 -0.1132 -0.2663 -1.0772 36782TIP3 H266921 6.748 2.900 2.324 -1.2975 2.8383 0.4475 36783TIP3 OH266922 10.129 10.234 2.282 0.9874 -0.2309 -0.5216 36783TIP3 H166923 10.087 10.165 2.231 0.5267 -0.1279 -0.2888 36783TIP3 H266924 10.059 10.267 2.339 1.3857 -0.0570 -0.1310 36784TIP3 OH266925 7.035 0.362 4.529 0.3654 -0.2218 -0.3925 36784TIP3 H166926 6.990 0.383 4.610 -2.7825 -0.0401 -2.0282 36784TIP3 H266927 7.041 0.267 4.529 0.7628 -0.1988 0.2342 36785TIP3 OH266928 8.796 0.046 1.569 0.3945 -0.1045 -0.7253 36785TIP3 H166929 8.872 0.041 1.628 -0.4466 -2.0257 0.2784 36785TIP3 H266930 8.748 -0.035 1.584 -0.9202 0.2328 -2.6683 36786TIP3 OH266931 9.283 2.016 4.962 -0.3650 0.4695 -0.7096 36786TIP3 H166932 9.224 2.089 4.979 -0.7863 -0.1066 0.4668 36786TIP3 H266933 9.347 2.050 4.900 -1.0606 1.5612 -0.8561 36787TIP3 OH266934 9.338 2.539 3.039 0.5568 -0.2868 0.0389 36787TIP3 H166935 9.336 2.527 2.944 1.3615 -0.9940 0.0985 36787TIP3 H266936 9.260 2.495 3.071 -0.3889 1.0140 -0.3832 36788TIP3 OH266937 4.680 3.522 4.167 -0.2367 -0.0360 0.0514 36788TIP3 H166938 4.610 3.583 4.189 0.4034 1.3635 -1.5392 36788TIP3 H266939 4.755 3.551 4.220 -0.4628 -0.6787 0.7365 36789TIP3 OH266940 8.952 10.903 2.485 -0.4977 -0.3147 0.1651 36789TIP3 H166941 8.958 10.889 2.579 -0.1095 -0.7685 0.0817 36789TIP3 H266942 8.911 10.989 2.475 -0.9024 -0.4375 0.7416 36790TIP3 OH266943 6.235 4.486 4.177 0.2690 0.6569 0.1131 36790TIP3 H166944 6.316 4.470 4.130 -0.0070 2.2184 -0.9745 36790TIP3 H266945 6.166 4.477 4.111 -0.2209 1.8274 0.4355 36791TIP3 OH266946 7.304 4.990 4.300 0.2449 0.3799 0.5204 36791TIP3 H166947 7.370 4.922 4.313 1.6745 1.2230 -1.6517 36791TIP3 H266948 7.301 5.002 4.205 -1.0420 2.3451 0.7539 36792TIP3 OH266949 11.446 9.417 3.813 -0.1113 -0.4104 1.0355 36792TIP3 H166950 11.375 9.401 3.875 0.3249 -2.7929 1.0442 36792TIP3 H266951 11.509 9.347 3.831 1.0933 0.2051 -0.5696 36793TIP3 OH266952 6.421 0.087 1.818 -0.0010 -0.6438 -0.2438 36793TIP3 H166953 6.494 0.072 1.758 -1.6669 -1.1990 -2.1976 36793TIP3 H266954 6.376 0.163 1.783 -0.8268 -0.7649 0.5191 36794TIP3 OH266955 0.618 10.216 12.051 -0.1572 -0.0941 -0.2617 36794TIP3 H166956 0.557 10.168 12.107 1.2218 -1.3896 0.2045 36794TIP3 H266957 0.674 10.264 12.112 2.4131 -2.7791 -0.2757 36795TIP3 OH266958 11.176 8.921 0.772 -0.5860 0.5593 0.3436 36795TIP3 H166959 11.132 8.996 0.732 0.1491 0.4214 -0.7840 36795TIP3 H266960 11.263 8.954 0.795 -0.1271 -0.0075 -0.4897 36796TIP3 OH266961 11.393 1.585 11.249 -0.7566 0.1126 0.3758 36796TIP3 H166962 11.485 1.590 11.272 -0.8166 -0.7088 0.8139 36796TIP3 H266963 11.351 1.650 11.306 -0.5871 -0.2432 0.9087 36797TIP3 OH266964 5.285 5.468 3.604 -0.4720 0.5788 0.2504 36797TIP3 H166965 5.197 5.453 3.639 -0.7573 2.4811 0.4783 36797TIP3 H266966 5.292 5.564 3.597 2.2014 0.6143 1.8933 36798TIP3 OH266967 4.414 1.154 1.588 0.3976 -0.4700 -0.0615 36798TIP3 H166968 4.428 1.096 1.513 1.8014 0.5968 -0.6679 36798TIP3 H266969 4.499 1.159 1.631 -0.3685 -1.0136 1.6083 36799TIP3 OH266970 10.664 10.158 2.726 -0.1143 -0.0554 0.5351 36799TIP3 H166971 10.632 10.106 2.799 0.5445 -1.4445 -0.1335 36799TIP3 H266972 10.586 10.192 2.684 -0.6970 -2.1571 -0.1876 36800TIP3 OH266973 10.824 8.841 12.719 -0.3174 -0.2371 -0.3880 36800TIP3 H166974 10.779 8.907 12.771 0.5486 -0.1685 0.3062 36800TIP3 H266975 10.803 8.863 12.629 -0.6079 0.5641 -0.1332 36801TIP3 OH266976 11.242 0.468 11.593 -0.5131 0.1406 0.0621 36801TIP3 H166977 11.337 0.470 11.602 -0.5353 0.1010 0.2869 36801TIP3 H266978 11.225 0.392 11.536 -0.4383 -0.0800 0.3356 36802TIP3 OH266979 1.234 11.344 4.514 0.5601 0.4981 0.2795 36802TIP3 H166980 1.155 11.396 4.528 0.3101 0.2497 -0.2149 36802TIP3 H266981 1.251 11.303 4.599 -1.1895 -1.3491 -0.2176 36803TIP3 OH266982 4.747 0.227 1.256 0.5778 -0.6447 -0.1809 36803TIP3 H166983 4.720 0.301 1.311 0.9337 -0.5493 -0.1376 36803TIP3 H266984 4.741 0.260 1.166 0.8401 -0.5298 -0.1564 36804TIP3 OH266985 5.227 0.540 0.961 0.3941 -0.2892 0.1819 36804TIP3 H166986 5.257 0.468 1.016 1.6135 0.0612 -0.0040 36804TIP3 H266987 5.252 0.619 1.008 -2.4800 0.1062 1.2535 36805TIP3 OH266988 5.433 7.457 13.418 -0.1360 -0.4140 0.0289 36805TIP3 H166989 5.512 7.510 13.405 -0.0697 -0.1322 1.3865 36805TIP3 H266990 5.415 7.418 13.333 -0.2779 1.9323 -1.0957 36806TIP3 OH266991 8.650 9.835 9.127 0.1825 -0.0316 -0.4160 36806TIP3 H166992 8.623 9.743 9.130 -1.4445 0.4236 0.3038 36806TIP3 H266993 8.572 9.882 9.096 0.2103 1.3415 1.4184 36807TIP3 OH266994 11.226 7.474 2.805 0.2113 -0.3083 -0.3876 36807TIP3 H166995 11.136 7.448 2.786 0.8156 -1.7072 -1.4166 36807TIP3 H266996 11.227 7.569 2.790 -0.8916 -0.4031 -1.1529 36808TIP3 OH266997 7.515 9.944 2.509 0.0243 -0.5642 -0.1474 36808TIP3 H166998 7.469 9.916 2.430 2.1459 -0.3358 -1.5404 36808TIP3 H266999 7.476 9.891 2.579 -1.8920 -0.7913 -1.3083 36809TIP3 OH267000 9.596 2.008 5.548 0.1786 -0.8212 -0.0746 36809TIP3 H167001 9.563 1.941 5.608 2.7321 -1.2392 0.9747 36809TIP3 H267002 9.690 1.994 5.545 0.7868 2.4277 -0.1610 36810TIP3 OH267003 9.448 1.867 2.631 0.3398 -0.3183 -0.5442 36810TIP3 H167004 9.503 1.940 2.658 2.0357 -1.6782 -0.1786 36810TIP3 H267005 9.409 1.896 2.549 1.8736 0.5615 -1.0090 36811TIP3 OH267006 7.306 7.747 2.265 0.2936 -0.3420 -0.1394 36811TIP3 H167007 7.214 7.725 2.281 0.4994 -0.4123 1.0420 36811TIP3 H267008 7.310 7.766 2.172 -1.0868 0.4782 -0.0559 36812TIP3 OH267009 0.889 1.200 0.463 -0.5626 -0.2174 -0.6829 36812TIP3 H167010 0.857 1.140 0.396 0.7391 -0.8390 -0.7700 36812TIP3 H267011 0.924 1.143 0.531 1.5082 0.4106 -1.1710 36813TIP3 OH267012 7.946 1.481 12.562 0.1247 -0.4212 0.6510 36813TIP3 H167013 7.908 1.459 12.477 0.3703 1.2409 0.0753 36813TIP3 H267014 7.870 1.494 12.620 -0.2084 1.5211 -0.1434 36814TIP3 OH267015 2.046 2.252 2.387 0.3923 0.0984 1.1291 36814TIP3 H167016 2.109 2.180 2.397 -0.4308 -0.9707 -0.8085 36814TIP3 H267017 2.096 2.321 2.344 0.4698 -0.4531 0.3012 36815TIP3 OH267018 6.392 1.869 0.204 0.2770 0.3168 -0.1743 36815TIP3 H167019 6.428 1.786 0.236 -2.5726 0.1650 3.2067 36815TIP3 H267020 6.452 1.935 0.239 0.3805 -0.1699 0.6083 36816TIP3 OH267021 10.800 0.464 2.281 -0.0973 0.0960 -0.5130 36816TIP3 H167022 10.788 0.472 2.187 -0.4673 1.0774 -0.3877 36816TIP3 H267023 10.884 0.506 2.298 0.4611 -0.9685 -0.5196 36817TIP3 OH267024 6.199 3.169 0.840 -0.5407 -0.3333 0.1177 36817TIP3 H167025 6.280 3.208 0.807 0.9367 -3.4364 -0.1813 36817TIP3 H267026 6.209 3.172 0.936 -0.5879 0.1990 0.1144 36818TIP3 OH267027 8.004 10.072 12.106 -0.3939 0.1216 0.0214 36818TIP3 H167028 8.035 10.090 12.195 -1.7306 1.3374 0.2904 36818TIP3 H267029 7.973 10.157 12.074 -1.7265 -0.6565 -0.8568 36819TIP3 OH267030 7.210 3.612 5.370 -0.2652 0.0492 -0.0300 36819TIP3 H167031 7.238 3.531 5.413 -1.0087 -0.0567 0.2795 36819TIP3 H267032 7.226 3.597 5.277 1.9356 0.5040 0.2209 36820TIP3 OH267033 5.785 2.697 12.502 0.9179 0.7778 -0.7453 36820TIP3 H167034 5.856 2.677 12.441 -0.0100 0.3702 -1.7215 36820TIP3 H267035 5.726 2.755 12.452 -0.1765 -0.0671 -0.4777 36821TIP3 OH267036 7.803 4.956 0.286 -0.1341 0.8913 -0.2036 36821TIP3 H167037 7.726 4.987 0.238 -0.1556 -1.8354 -2.1691 36821TIP3 H267038 7.876 5.007 0.250 -0.8405 3.0442 1.2218 36822TIP3 OH267039 9.014 3.877 2.721 0.2891 0.1340 0.0355 36822TIP3 H167040 9.076 3.866 2.649 -0.4653 1.7905 -0.9341 36822TIP3 H267041 9.068 3.887 2.799 1.1921 0.4045 -0.6145 36823TIP3 OH267042 10.659 2.654 12.648 -0.0178 -0.3155 0.4555 36823TIP3 H167043 10.723 2.725 12.653 -1.5948 1.3767 -1.5547 36823TIP3 H267044 10.584 2.684 12.699 0.4856 -2.0216 2.3104 36824TIP3 OH267045 7.662 6.556 4.444 -0.3161 0.4533 -0.1165 36824TIP3 H167046 7.716 6.491 4.489 -0.0569 0.1043 -0.9140 36824TIP3 H267047 7.603 6.504 4.390 0.1030 0.8864 -1.0002 36825TIP3 OH267048 0.267 10.729 4.028 -0.0315 -0.3817 -0.1419 36825TIP3 H167049 0.244 10.732 4.121 1.3025 2.5426 0.1991 36825TIP3 H267050 0.227 10.808 3.991 0.9846 -0.5378 -1.6633 36826TIP3 OH267051 6.484 0.105 2.112 -0.9412 0.0959 0.1806 36826TIP3 H167052 6.392 0.122 2.133 -1.7665 -2.5761 -0.7865 36826TIP3 H267053 6.487 0.102 2.017 -0.0420 -0.6124 0.2109 36827TIP3 OH267054 10.427 10.947 13.287 -0.2143 0.0506 0.5483 36827TIP3 H167055 10.387 11.032 13.303 -2.5250 -0.9307 0.3498 36827TIP3 H267056 10.501 10.944 13.347 0.3070 2.4118 0.1466 36828TIP3 OH267057 2.920 5.055 12.552 -0.1290 0.3839 -0.6051 36828TIP3 H167058 2.914 4.989 12.483 1.1840 0.7865 -1.1280 36828TIP3 H267059 2.829 5.078 12.571 -0.7094 -2.6246 0.6487 36829TIP3 OH267060 8.039 8.945 2.008 0.2582 0.1094 -0.3202 36829TIP3 H167061 8.043 9.025 1.956 -1.3409 1.8363 2.0102 36829TIP3 H267062 7.946 8.932 2.026 0.6141 -1.4216 0.6282 36830TIP3 OH267063 10.547 9.781 13.324 -0.4552 0.3861 0.8020 36830TIP3 H167064 10.512 9.860 13.364 -0.4862 0.3434 0.8588 36830TIP3 H267065 10.524 9.789 13.231 -2.0665 -0.4076 1.0861 36831TIP3 OH267066 10.763 6.020 12.923 0.1714 -0.1041 0.0995 36831TIP3 H167067 10.723 6.032 13.009 -0.0394 -1.7846 0.2591 36831TIP3 H267068 10.842 6.074 12.925 -0.6448 1.1300 0.7466 36832TIP3 OH267069 9.821 8.109 1.922 -0.2629 -0.6486 -0.1241 36832TIP3 H167070 9.839 8.132 2.013 2.9686 0.0785 -0.8025 36832TIP3 H267071 9.800 8.192 1.880 2.2765 -0.2125 -0.7346 36833TIP3 OH267072 1.259 1.295 2.926 -0.3548 -0.4235 -0.2928 36833TIP3 H167073 1.343 1.327 2.894 -0.6009 -0.4183 -0.9506 36833TIP3 H267074 1.276 1.205 2.954 0.5169 0.4824 2.2936 36834TIP3 OH267075 2.469 6.424 10.792 -0.2398 -0.5612 0.4974 36834TIP3 H167076 2.547 6.389 10.750 0.1299 0.1544 0.5750 36834TIP3 H267077 2.477 6.397 10.884 0.4460 0.3678 0.7304 36835TIP3 OH267078 1.021 10.488 1.608 -0.1022 -0.4063 0.3999 36835TIP3 H167079 1.004 10.395 1.619 -2.0946 -0.1095 0.2534 36835TIP3 H267080 1.101 10.505 1.658 -0.8852 -1.7903 2.2222 36836TIP3 OH267081 3.108 5.631 0.398 0.4683 -0.1415 -0.0459 36836TIP3 H167082 3.145 5.687 0.467 1.9665 -1.4269 0.2584 36836TIP3 H267083 3.079 5.692 0.331 1.1677 1.0450 0.6910 36837TIP3 OH267084 8.900 9.865 2.987 0.0067 -0.0293 0.2383 36837TIP3 H167085 8.814 9.829 3.009 0.8084 -1.4477 1.1837 36837TIP3 H267086 8.925 9.820 2.907 0.2038 -0.1896 0.3903 36838TIP3 OH267087 8.589 3.176 12.912 0.1561 0.0952 0.5991 36838TIP3 H167088 8.629 3.262 12.899 0.2670 -0.0428 0.0034 36838TIP3 H267089 8.570 3.172 13.006 -0.1719 0.9052 0.5724 36839TIP3 OH267090 10.692 3.149 2.727 0.0918 0.0775 0.2899 36839TIP3 H167091 10.671 3.067 2.771 0.7045 -0.7957 -0.9991 36839TIP3 H267092 10.744 3.198 2.791 -1.0857 -0.1092 1.4188 36840TIP3 OH267093 6.301 5.401 1.120 -0.1784 -0.5895 0.4398 36840TIP3 H167094 6.340 5.360 1.197 -0.9582 -0.9670 0.6457 36840TIP3 H267095 6.321 5.342 1.048 -0.9422 -1.1425 0.6650 36841TIP3 OH267096 10.272 3.895 1.361 0.1757 0.3054 -0.4955 36841TIP3 H167097 10.364 3.914 1.378 0.2001 -0.0026 -0.2720 36841TIP3 H267098 10.266 3.887 1.266 0.3617 0.4070 -0.5172 36842TIP3 OH267099 8.715 0.091 1.000 0.1298 0.1623 -0.7294 36842TIP3 H167100 8.721 0.031 1.074 -0.6798 -2.7105 -2.7821 36842TIP3 H267101 8.623 0.115 0.995 0.3608 1.2187 -0.2318 36843TIP3 OH267102 1.094 7.656 0.969 0.0936 0.3854 0.3698 36843TIP3 H167103 1.060 7.567 0.959 1.9878 -0.2177 -1.4411 36843TIP3 H267104 1.028 7.702 1.021 -1.6048 -1.6898 0.1532 36844TIP3 OH267105 11.604 11.357 1.652 -0.1609 -0.2932 -0.0136 36844TIP3 H167106 11.512 11.364 1.627 -0.0425 -1.6386 -0.9118 36844TIP3 H267107 11.647 11.425 1.601 -0.3877 -0.9645 -1.1388 36845TIP3 OH267108 9.651 0.097 4.180 -0.2391 -0.2525 0.3693 36845TIP3 H167109 9.673 0.104 4.273 0.4019 -0.0882 0.2114 36845TIP3 H267110 9.733 0.071 4.138 -0.2115 0.8513 -0.3005 36846TIP3 OH267111 11.144 11.009 13.581 -0.0906 0.0701 -0.2456 36846TIP3 H167112 11.178 11.096 13.560 1.8984 -0.8868 -1.2284 36846TIP3 H267113 11.203 10.948 13.535 -1.0621 -1.8205 0.9007 36847TIP3 OH267114 2.443 10.212 1.059 0.0850 0.3027 0.0357 36847TIP3 H167115 2.465 10.184 0.970 0.1748 1.0507 -0.1906 36847TIP3 H267116 2.360 10.169 1.078 -0.1435 0.4617 -0.5742 36848TIP3 OH267117 6.702 6.266 3.347 -0.2903 0.8012 -0.2501 36848TIP3 H167118 6.656 6.310 3.276 -0.4847 0.0456 -0.6003 36848TIP3 H267119 6.637 6.209 3.387 0.6827 -1.6131 -1.8546 36849TIP3 OH267120 1.988 0.509 9.272 0.4403 0.3583 -0.7528 36849TIP3 H167121 2.025 0.479 9.354 -0.3744 0.0084 -0.5038 36849TIP3 H267122 1.896 0.525 9.291 -0.3054 -1.8767 -2.1294 36850TIP3 OH267123 6.950 2.765 4.465 -0.1773 -0.0546 0.0390 36850TIP3 H167124 7.034 2.804 4.442 -0.4498 1.0843 0.8654 36850TIP3 H267125 6.891 2.792 4.394 -0.5866 1.9106 1.0525 36851TIP3 OH267126 8.765 1.355 4.934 0.1620 0.4512 -0.2913 36851TIP3 H167127 8.695 1.291 4.945 -2.9740 3.5104 -0.5793 36851TIP3 H267128 8.782 1.387 5.023 0.9480 0.0013 -0.2725 36852TIP3 OH267129 11.160 3.934 10.495 0.2594 0.3015 0.3815 36852TIP3 H167130 11.227 3.894 10.550 2.0578 1.1536 -1.0953 36852TIP3 H267131 11.117 3.860 10.452 1.6990 -0.2073 -0.2437 36853TIP3 OH267132 10.758 0.143 2.198 0.0409 -0.4553 0.7530 36853TIP3 H167133 10.847 0.173 2.185 -0.5802 0.9309 -0.5747 36853TIP3 H267134 10.762 0.090 2.278 2.1982 -1.1969 0.2294 36854TIP3 OH267135 6.161 9.000 2.807 0.3640 -0.5922 -0.0420 36854TIP3 H167136 6.244 8.954 2.794 1.2688 0.8487 0.3645 36854TIP3 H267137 6.151 9.003 2.902 0.2060 -0.1638 -0.0698 36855TIP3 OH267138 3.789 8.191 13.486 -0.0825 0.2746 0.6251 36855TIP3 H167139 3.877 8.154 13.481 -0.0608 0.4509 -0.6156 36855TIP3 H267140 3.765 8.185 13.578 1.4203 0.6646 1.0661 36856TIP3 OH267141 0.858 6.876 3.206 -0.2137 -0.1959 0.1408 36856TIP3 H167142 0.924 6.901 3.142 -1.9310 1.5398 -1.0710 36856TIP3 H267143 0.828 6.959 3.243 -1.7458 -0.9093 0.5904 36857TIP3 OH267144 6.354 0.759 2.108 -0.5725 -0.1600 0.1248 36857TIP3 H167145 6.448 0.777 2.107 -0.6514 0.2521 -1.0713 36857TIP3 H267146 6.346 0.668 2.080 -0.5859 0.1427 -0.8795 36858TIP3 OH267147 7.870 0.796 4.055 0.2532 0.4821 -0.0586 36858TIP3 H167148 7.944 0.752 4.096 -0.2095 -0.6156 -0.3820 36858TIP3 H267149 7.909 0.870 4.009 1.3709 -0.9137 -1.4546 36859TIP3 OH267150 11.458 9.975 4.712 -0.1115 0.2094 -0.5347 36859TIP3 H167151 11.549 9.980 4.741 -0.7075 0.7471 1.3974 36859TIP3 H267152 11.418 10.054 4.747 -1.5120 -0.4166 -0.6696 36860TIP3 OH267153 7.077 7.217 0.420 -0.4729 -0.8084 -0.0172 36860TIP3 H167154 7.056 7.188 0.331 -2.6632 -0.5571 0.3783 36860TIP3 H267155 7.125 7.143 0.458 1.4296 -0.5264 -1.6805 36861TIP3 OH267156 6.868 3.877 0.042 0.9819 -0.0734 -0.3034 36861TIP3 H167157 6.921 3.931 -0.017 2.9723 -0.4813 1.0173 36861TIP3 H267158 6.918 3.796 0.051 -0.6287 -1.0976 -0.1320 36862TIP3 OH267159 6.640 10.229 2.911 0.0654 -0.2642 -0.6589 36862TIP3 H167160 6.628 10.243 2.817 1.1087 0.9098 -0.6353 36862TIP3 H267161 6.721 10.274 2.932 -1.3398 1.5703 1.2523 36863TIP3 OH267162 9.536 3.719 4.616 -0.1247 -0.2295 0.0458 36863TIP3 H167163 9.610 3.714 4.556 1.1084 0.2167 1.4545 36863TIP3 H267164 9.470 3.660 4.579 1.0029 -0.7784 -1.1498 36864TIP3 OH267165 10.590 2.113 12.936 -0.3535 -0.5675 0.2862 36864TIP3 H167166 10.673 2.108 12.889 -0.0391 -3.4599 1.0067 36864TIP3 H267167 10.523 2.107 12.868 0.0560 -1.0943 -0.0745 36865TIP3 OH267168 1.849 2.055 2.342 0.8895 0.3265 0.1150 36865TIP3 H167169 1.897 1.990 2.291 1.8692 1.0311 0.1137 36865TIP3 H267170 1.917 2.112 2.378 0.2330 -0.0326 2.0555 36866TIP3 OH267171 4.129 10.338 0.571 -0.1601 0.1268 -0.3891 36866TIP3 H167172 4.035 10.344 0.554 0.2845 -0.7000 -3.7352 36866TIP3 H267173 4.161 10.428 0.561 -0.3890 0.1945 -0.5055 36867TIP3 OH267174 0.489 9.293 10.098 0.1334 0.6032 0.7563 36867TIP3 H167175 0.453 9.222 10.151 -1.6923 0.5735 -0.4363 36867TIP3 H267176 0.549 9.339 10.157 1.1320 -1.7082 1.6538 36868TIP3 OH267177 6.873 11.380 0.252 0.0988 -0.3449 -0.9093 36868TIP3 H167178 6.835 11.361 0.166 0.3349 -1.4497 -0.7888 36868TIP3 H267179 6.850 11.304 0.306 -0.8695 0.7577 0.2998 36869TIP3 OH267180 9.278 9.879 2.966 0.2906 -0.3536 -0.0899 36869TIP3 H167181 9.211 9.823 3.005 -0.0490 -1.7368 -2.4792 36869TIP3 H267182 9.361 9.835 2.985 0.5891 0.9941 2.2488 36870TIP3 OH267183 5.190 7.092 11.240 0.1563 -0.0953 0.0785 36870TIP3 H167184 5.216 7.093 11.147 -0.0935 1.0752 0.0066 36870TIP3 H267185 5.134 7.170 11.250 0.5171 0.0256 1.3054 36871TIP3 OH267186 10.409 3.722 2.703 -0.2557 0.1479 -0.3345 36871TIP3 H167187 10.492 3.676 2.694 -0.3787 -0.0905 -0.2654 36871TIP3 H267188 10.351 3.659 2.746 -0.5610 0.2040 -0.6582 36872TIP3 OH267189 10.024 0.511 2.202 -0.3768 -0.0364 -0.3809 36872TIP3 H167190 10.008 0.488 2.294 0.7110 1.1675 0.1550 36872TIP3 H267191 10.114 0.543 2.202 -1.0595 2.0628 -1.4310 36873TIP3 OH267192 6.716 0.829 2.579 -0.4744 0.9386 0.3063 36873TIP3 H167193 6.666 0.903 2.615 0.3867 0.9399 1.5857 36873TIP3 H267194 6.791 0.870 2.537 -0.7238 0.8520 -0.2314 36874TIP3 OH267195 3.764 1.086 4.025 -0.0101 -0.3662 0.6965 36874TIP3 H167196 3.844 1.101 3.975 -0.3608 1.1592 0.5403 36874TIP3 H267197 3.793 1.042 4.105 0.7475 -1.4228 -0.1404 36875TIP3 OH267198 1.536 11.308 3.645 -0.5373 0.2769 0.0070 36875TIP3 H167199 1.466 11.303 3.710 -0.5256 -1.8991 -0.0629 36875TIP3 H267200 1.591 11.232 3.664 0.3304 0.4684 -1.5819 36876TIP3 OH267201 6.706 5.850 1.433 0.4528 -0.2329 -0.3258 36876TIP3 H167202 6.707 5.930 1.487 1.7569 0.2228 -0.9799 36876TIP3 H267203 6.634 5.864 1.372 0.3115 0.1826 -0.0727 36877TIP3 OH267204 11.085 6.297 9.058 0.2051 -0.1192 -0.1853 36877TIP3 H167205 11.026 6.343 9.117 1.1023 0.5358 0.2287 36877TIP3 H267206 11.048 6.312 8.971 0.8658 2.1024 -0.1607 36878TIP3 OH267207 11.303 7.016 2.355 0.1996 -0.5250 0.3241 36878TIP3 H167208 11.225 6.996 2.406 -0.2822 0.0879 -0.1519 36878TIP3 H267209 11.317 6.937 2.302 0.1151 -0.7718 0.6642 36879TIP3 OH267210 9.507 2.270 5.519 0.0362 -0.8367 0.0496 36879TIP3 H167211 9.569 2.335 5.551 -0.5113 0.1838 -0.8743 36879TIP3 H267212 9.552 2.187 5.529 1.3946 -0.1690 -0.2067 36880TIP3 OH267213 6.516 5.227 3.946 -0.4152 0.1220 -0.0010 36880TIP3 H167214 6.455 5.296 3.919 -0.3447 -0.0459 -0.6012 36880TIP3 H267215 6.539 5.182 3.865 0.2428 -0.0355 0.2674 36881TIP3 OH267216 0.845 0.688 1.682 0.0025 -0.5118 0.1677 36881TIP3 H167217 0.900 0.750 1.730 1.4551 0.7285 -2.8013 36881TIP3 H267218 0.837 0.612 1.739 1.7369 0.7531 2.2059 36882TIP3 OH267219 8.965 0.359 4.176 -0.1965 -0.2989 -0.0986 36882TIP3 H167220 8.872 0.351 4.155 -0.9219 1.1974 2.1642 36882TIP3 H267221 8.974 0.320 4.262 1.0439 0.5693 0.1926 36883TIP3 OH267222 9.113 2.284 4.410 0.4653 -0.6047 -0.1625 36883TIP3 H167223 9.071 2.362 4.445 -1.6917 -1.4291 -0.7371 36883TIP3 H267224 9.085 2.280 4.319 0.3848 -2.1271 -0.1014 36884TIP3 OH267225 1.999 10.523 1.078 0.5456 0.4344 -0.0012 36884TIP3 H167226 2.061 10.555 1.143 0.0286 -0.8281 1.1783 36884TIP3 H267227 1.913 10.536 1.118 0.2823 -1.8270 0.3385 36885TIP3 OH267228 8.540 10.463 4.605 -0.2603 -0.1955 0.1236 36885TIP3 H167229 8.492 10.392 4.647 0.2924 -1.1500 -0.8098 36885TIP3 H267230 8.625 10.425 4.584 0.5204 1.1324 0.7569 36886TIP3 OH267231 7.662 10.500 2.867 0.2442 -0.4632 -0.5568 36886TIP3 H167232 7.686 10.502 2.775 1.0492 -1.4580 -0.3825 36886TIP3 H267233 7.692 10.415 2.898 0.4435 0.0638 0.7473 36887TIP3 OH267234 1.105 5.616 13.519 -1.0811 0.2192 -0.5463 36887TIP3 H167235 1.144 5.698 13.551 0.0081 -0.1646 -0.8425 36887TIP3 H267236 1.031 5.601 13.578 1.5062 -1.0588 2.7041 36888TIP3 OH267237 3.387 0.555 3.768 0.7361 0.5583 -0.4263 36888TIP3 H167238 3.303 0.526 3.803 -0.0382 0.5231 -2.1727 36888TIP3 H267239 3.403 0.496 3.694 1.2312 1.8698 -1.4149 36889TIP3 OH267240 7.346 0.567 1.631 -0.6359 -0.1449 0.5309 36889TIP3 H167241 7.301 0.537 1.552 -0.2631 -1.9724 0.9650 36889TIP3 H267242 7.280 0.619 1.677 -1.3199 -0.2363 -0.3080 36890TIP3 OH267243 11.448 8.687 3.830 -0.5301 0.0839 0.1310 36890TIP3 H167244 11.517 8.750 3.850 -0.9578 0.1074 1.6440 36890TIP3 H267245 11.458 8.619 3.897 -2.5943 0.5956 1.0333 36891TIP3 OH267246 5.943 8.368 5.208 0.3366 0.6232 0.7019 36891TIP3 H167247 5.894 8.425 5.267 -0.3940 -0.0390 0.7592 36891TIP3 H267248 6.033 8.399 5.214 -0.0766 1.9301 0.5264 36892TIP3 OH267249 7.251 1.754 4.068 0.3371 0.0290 0.2582 36892TIP3 H167250 7.206 1.670 4.065 1.6799 -0.7069 -0.0778 36892TIP3 H267251 7.316 1.744 4.137 0.6679 0.6970 0.0522 36893TIP3 OH267252 11.588 1.718 13.608 -0.4941 0.4246 0.0169 36893TIP3 H167253 11.567 1.714 13.515 -0.8025 0.2957 0.0898 36893TIP3 H267254 11.611 1.629 13.632 -1.3356 0.2614 0.2684 36894TIP3 OH267255 8.139 3.719 2.947 -0.0749 -0.1999 0.3878 36894TIP3 H167256 8.110 3.742 3.035 0.3214 0.5316 0.3328 36894TIP3 H267257 8.231 3.695 2.959 -0.4246 -1.6382 0.4184 36895TIP3 OH267258 1.388 3.693 12.976 -0.0149 -0.1839 -0.2695 36895TIP3 H167259 1.346 3.756 12.917 -0.3320 0.3628 0.5203 36895TIP3 H267260 1.357 3.608 12.947 0.3543 0.0219 -1.3056 36896TIP3 OH267261 0.037 9.688 11.244 0.5326 -0.1241 0.5039 36896TIP3 H167262 -0.007 9.653 11.321 0.8793 1.0750 1.2841 36896TIP3 H267263 0.092 9.617 11.212 -0.8698 -1.1888 0.3466 36897TIP3 OH267264 9.364 2.314 13.340 -0.1227 0.1520 0.4798 36897TIP3 H167265 9.320 2.385 13.294 -0.7812 0.2363 1.2204 36897TIP3 H267266 9.449 2.350 13.365 1.0749 -0.5074 -2.3243 36898TIP3 OH267267 5.937 1.392 4.151 -0.0964 -0.2970 0.5427 36898TIP3 H167268 5.920 1.484 4.131 1.1702 -0.4306 -1.4438 36898TIP3 H267269 5.855 1.361 4.190 -2.0439 0.7079 -2.3815 36899TIP3 OH267270 9.073 3.753 2.059 0.3612 0.5793 0.0583 36899TIP3 H167271 8.980 3.772 2.070 0.6364 0.7821 2.4737 36899TIP3 H267272 9.098 3.801 1.980 -1.4016 1.1089 -0.2227 36900TIP3 OH267273 2.398 1.984 1.182 0.1228 0.0612 0.1539 36900TIP3 H167274 2.461 2.002 1.112 0.4745 -1.8094 -0.0496 36900TIP3 H267275 2.356 2.069 1.198 3.3236 1.6769 0.9585 36901TIP3 OH267276 3.312 2.771 4.471 0.1418 0.4246 0.0045 36901TIP3 H167277 3.359 2.854 4.461 -0.3196 0.6262 -0.5345 36901TIP3 H267278 3.222 2.797 4.489 0.1502 0.0366 0.6469 36902TIP3 OH267279 10.728 1.980 5.166 -0.2529 -0.3185 0.2503 36902TIP3 H167280 10.738 2.048 5.233 0.1417 -0.3802 0.2590 36902TIP3 H267281 10.810 1.983 5.117 -1.3985 1.3507 -1.7554 36903TIP3 OH267282 0.719 5.244 1.998 -0.1830 0.1561 -0.4126 36903TIP3 H167283 0.777 5.311 2.035 -0.5356 0.0496 0.3679 36903TIP3 H267284 0.631 5.270 2.028 -0.2524 -0.9902 0.4529 36904TIP3 OH267285 8.643 2.706 3.304 -0.4873 0.1374 0.9829 36904TIP3 H167286 8.637 2.766 3.229 -0.9119 0.4273 1.2469 36904TIP3 H267287 8.616 2.758 3.379 1.1311 0.2158 1.5579 36905TIP3 OH267288 3.576 2.756 3.544 0.3755 0.0869 -0.1375 36905TIP3 H167289 3.639 2.751 3.616 -0.7795 -2.5357 0.8225 36905TIP3 H267290 3.491 2.755 3.587 -0.3800 -3.0551 -1.4647 36906TIP3 OH267291 7.591 0.865 4.857 -0.1277 0.6427 0.6410 36906TIP3 H167292 7.621 0.924 4.927 0.7296 1.5477 -0.4353 36906TIP3 H267293 7.496 0.861 4.868 0.1507 -1.0366 3.2033 36907TIP3 OH267294 6.744 0.589 3.693 0.0543 0.0246 0.2381 36907TIP3 H167295 6.811 0.558 3.632 -0.5980 -0.9316 -0.0065 36907TIP3 H267296 6.679 0.631 3.638 0.1580 0.4341 0.4220 36908TIP3 OH267297 8.906 1.999 1.720 0.1782 0.6582 0.5179 36908TIP3 H167298 8.816 2.000 1.689 0.3516 0.1341 -0.0279 36908TIP3 H267299 8.941 2.085 1.698 0.1303 0.4867 -0.2364 36909TIP3 OH267300 0.250 4.323 4.016 0.3479 0.1089 0.2592 36909TIP3 H167301 0.321 4.385 3.999 0.4966 -0.0328 0.3656 36909TIP3 H267302 0.171 4.368 3.985 0.1559 1.1986 2.2092 36910TIP3 OH267303 7.715 1.782 5.283 0.9629 0.1682 -0.7532 36910TIP3 H167304 7.625 1.776 5.313 0.8715 0.6985 -0.9241 36910TIP3 H267305 7.731 1.876 5.269 1.6214 0.1104 -0.4584 36911TIP3 OH267306 4.310 2.854 11.519 0.0552 -0.1386 0.3356 36911TIP3 H167307 4.356 2.774 11.543 2.1337 0.8642 -0.0913 36911TIP3 H267308 4.301 2.850 11.424 2.6782 1.3113 -0.0599 36912TIP3 OH267309 7.225 11.139 4.391 -0.1678 0.4364 -0.0198 36912TIP3 H167310 7.287 11.152 4.463 -1.3335 2.5741 0.6974 36912TIP3 H267311 7.258 11.195 4.320 -0.7172 0.8380 0.0292 36913TIP3 OH267312 5.482 2.500 12.890 -0.1121 -0.1037 0.0100 36913TIP3 H167313 5.482 2.491 12.795 0.1556 0.9276 -0.0976 36913TIP3 H267314 5.572 2.477 12.916 -0.4308 -1.3008 0.1265 36914TIP3 OH267315 0.408 2.195 3.796 -1.0987 0.3563 -0.8937 36914TIP3 H167316 0.435 2.286 3.807 -0.2488 -0.0564 0.9194 36914TIP3 H267317 0.470 2.158 3.733 0.1162 0.4491 0.2040 36915TIP3 OH267318 1.569 2.600 13.566 -0.0646 -0.3093 0.2778 36915TIP3 H167319 1.654 2.624 13.529 -0.3307 0.7194 0.2819 36915TIP3 H267320 1.586 2.523 13.620 0.5161 -1.2414 -1.1918 36916TIP3 OH267321 10.721 9.896 1.300 0.5500 -0.1409 0.6506 36916TIP3 H167322 10.754 9.968 1.246 -0.6520 0.5013 0.7321 36916TIP3 H267323 10.630 9.920 1.319 0.4449 -1.1752 1.5627 36917TIP3 OH267324 9.239 9.592 10.161 0.3985 -0.6964 0.1246 36917TIP3 H167325 9.149 9.608 10.190 0.4024 -0.1450 -0.1494 36917TIP3 H267326 9.257 9.502 10.186 1.2328 0.3783 3.9587 36918TIP3 OH267327 8.002 5.110 0.804 -0.3071 -0.1099 -0.2838 36918TIP3 H167328 7.936 5.178 0.790 1.3712 1.4835 -0.7710 36918TIP3 H267329 8.017 5.073 0.717 0.1811 0.2582 -0.3599 36919TIP3 OH267330 11.056 7.140 4.242 0.0478 -0.0717 0.1817 36919TIP3 H167331 10.987 7.207 4.242 -0.5696 -0.5939 -2.2137 36919TIP3 H267332 11.137 7.189 4.251 -0.4623 0.9219 -0.4605 36920TIP3 OH267333 4.992 5.700 1.583 -0.5006 0.4948 -0.1561 36920TIP3 H167334 5.073 5.743 1.557 0.1194 -0.3491 0.3548 36920TIP3 H267335 4.986 5.715 1.677 -0.5293 -0.0994 -0.0572 36921TIP3 OH267336 7.137 9.317 1.871 -0.4796 0.0482 -0.2393 36921TIP3 H167337 7.126 9.223 1.883 -2.1203 -0.0653 -2.2325 36921TIP3 H267338 7.101 9.356 1.950 -2.4582 -0.9215 -0.6189 36922TIP3 OH267339 9.399 6.134 11.449 0.0452 0.0011 0.0223 36922TIP3 H167340 9.492 6.151 11.432 0.5001 -2.5235 -0.5178 36922TIP3 H267341 9.357 6.147 11.365 -0.1479 1.2886 0.3003 36923TIP3 OH267342 5.873 8.519 2.147 -0.1404 0.3063 -0.1145 36923TIP3 H167343 5.838 8.602 2.178 0.2746 -0.0533 1.4263 36923TIP3 H267344 5.968 8.529 2.156 -0.0980 -0.4003 0.2773 36924TIP3 OH267345 0.686 8.769 12.183 -0.3220 0.9346 -0.2286 36924TIP3 H167346 0.741 8.794 12.109 0.2606 -0.6058 -0.3432 36924TIP3 H267347 0.596 8.776 12.149 -0.0797 0.6913 -0.9336 36925TIP3 OH267348 0.775 6.250 3.208 -0.1654 -0.3373 0.4444 36925TIP3 H167349 0.730 6.168 3.226 -1.0867 0.2373 0.8193 36925TIP3 H267350 0.726 6.289 3.136 0.4558 -0.2566 0.0593 36926TIP3 OH267351 11.014 7.910 0.967 0.5852 -0.5611 -0.3346 36926TIP3 H167352 11.105 7.912 0.935 -0.2900 -0.8442 -3.1243 36926TIP3 H267353 11.019 7.861 1.049 3.2133 1.2182 0.7038 36927TIP3 OH267354 10.169 3.318 13.510 -0.3114 -0.0593 0.4763 36927TIP3 H167355 10.102 3.365 13.560 -0.8714 0.1719 -0.4733 36927TIP3 H267356 10.250 3.366 13.528 -0.5120 0.0518 1.1112 36928TIP3 OH267357 7.839 0.128 5.400 0.2168 0.2878 0.1497 36928TIP3 H167358 7.781 0.102 5.327 0.8864 0.5827 -0.5033 36928TIP3 H267359 7.857 0.221 5.384 -0.1984 0.5418 1.1035 36929TIP3 OH267360 0.266 11.182 1.358 -0.3194 0.4184 0.4577 36929TIP3 H167361 0.307 11.118 1.299 -4.1090 -0.5287 -1.4833 36929TIP3 H267362 0.280 11.146 1.445 -0.4385 -1.9458 -0.4112 36930TIP3 OH267363 3.863 3.170 1.739 0.3400 -0.3153 -0.0668 36930TIP3 H167364 3.952 3.142 1.716 0.2117 -0.0934 -0.8551 36930TIP3 H267365 3.820 3.089 1.769 -0.0809 -1.0811 -2.4976 36931TIP3 OH267366 11.237 2.868 4.476 0.2631 0.4222 0.0531 36931TIP3 H167367 11.161 2.922 4.453 1.0085 1.1606 -0.7778 36931TIP3 H267368 11.293 2.871 4.398 0.7101 -0.8987 0.2996 36932TIP3 OH267369 10.409 0.911 3.965 0.5133 -0.0013 0.0413 36932TIP3 H167370 10.338 0.850 3.982 0.2018 0.6077 0.9848 36932TIP3 H267371 10.478 0.857 3.925 0.4412 -1.0903 1.3092 36933TIP3 OH267372 8.171 0.491 10.765 -0.2126 0.2167 -0.2496 36933TIP3 H167373 8.204 0.401 10.772 0.6225 0.4817 -0.6674 36933TIP3 H267374 8.178 0.512 10.671 -0.7315 0.5993 -0.2080 36934TIP3 OH267375 6.685 8.113 9.904 -0.0270 -0.4249 -0.0212 36934TIP3 H167376 6.743 8.134 9.831 -0.0364 -0.1135 0.0587 36934TIP3 H267377 6.604 8.162 9.886 0.8633 1.8071 1.4913 36935TIP3 OH267378 6.350 10.080 3.572 -0.4420 -0.3280 -0.5265 36935TIP3 H167379 6.382 10.136 3.643 -2.3192 -1.0812 1.0073 36935TIP3 H267380 6.429 10.051 3.527 0.6756 2.2839 -0.4306 36936TIP3 OH267381 7.411 6.731 4.548 -0.2832 -0.4178 -0.2230 36936TIP3 H167382 7.340 6.675 4.519 -0.1769 -0.5142 -0.2945 36936TIP3 H267383 7.477 6.726 4.479 0.4148 -1.4539 0.4923 36937TIP3 OH267384 7.798 1.941 3.032 -0.2309 0.1123 -0.0418 36937TIP3 H167385 7.843 1.860 3.008 -0.2435 0.0657 0.0906 36937TIP3 H267386 7.781 1.932 3.126 2.0073 1.3389 0.5711 36938TIP3 OH267387 10.849 3.352 3.804 -0.0897 -0.0292 0.2880 36938TIP3 H167388 10.826 3.358 3.896 0.2910 -0.0511 0.3879 36938TIP3 H267389 10.807 3.427 3.763 -0.5595 -0.2194 0.4145 36939TIP3 OH267390 4.887 3.682 4.347 0.4354 0.6180 -0.0183 36939TIP3 H167391 4.826 3.654 4.415 0.1802 2.3011 0.5053 36939TIP3 H267392 4.859 3.771 4.325 2.4340 1.2959 -0.0401 36940TIP3 OH267393 5.760 8.359 1.347 0.0130 0.1991 0.6859 36940TIP3 H167394 5.769 8.279 1.400 0.3545 1.0078 1.8716 36940TIP3 H267395 5.850 8.386 1.329 -0.0504 -0.7348 -1.4257 36941TIP3 OH267396 1.539 11.275 1.750 0.5091 0.3940 0.3752 36941TIP3 H167397 1.569 11.213 1.816 0.3274 -0.0255 0.0663 36941TIP3 H267398 1.606 11.272 1.682 -1.5100 -2.7243 -1.7326 36942TIP3 OH267399 10.875 6.029 0.685 0.6712 -0.5029 0.5135 36942TIP3 H167400 10.931 6.060 0.755 -0.8473 1.1088 1.0684 36942TIP3 H267401 10.786 6.033 0.721 0.1033 -2.4442 -0.5238 36943TIP3 OH267402 7.825 8.625 3.366 -0.2554 -0.8021 -0.1326 36943TIP3 H167403 7.899 8.660 3.417 -0.8329 0.0411 0.1501 36943TIP3 H267404 7.861 8.549 3.321 1.5157 0.9677 -1.9584 36944TIP3 OH267405 2.128 4.124 3.254 -0.1973 0.4438 0.4761 36944TIP3 H167406 2.076 4.178 3.195 -1.7005 0.2648 1.5708 36944TIP3 H267407 2.175 4.187 3.309 0.2410 0.6105 -0.0824 36945TIP3 OH267408 8.584 1.436 4.654 -0.6819 -0.1702 0.4360 36945TIP3 H167409 8.567 1.528 4.633 -3.8485 -0.7822 -0.2757 36945TIP3 H267410 8.542 1.423 4.739 -0.0963 -0.9089 0.6204 36946TIP3 OH267411 10.972 1.707 0.028 0.0728 0.2891 -0.3263 36946TIP3 H167412 11.000 1.628 0.073 -1.2917 0.1649 0.3630 36946TIP3 H267413 11.047 1.733 -0.025 1.6151 0.2462 1.7479 36947TIP3 OH267414 0.585 0.551 2.830 -0.3153 0.7597 -0.7633 36947TIP3 H167415 0.575 0.590 2.917 2.4006 -1.8844 0.9399 36947TIP3 H267416 0.530 0.604 2.773 -0.7700 3.7863 2.2027 36948TIP3 OH267417 2.319 9.417 1.267 0.4779 -0.4644 0.1723 36948TIP3 H167418 2.260 9.484 1.232 2.4361 -0.5795 -3.8653 36948TIP3 H267419 2.398 9.423 1.213 1.9273 -4.0717 1.5675 36949TIP3 OH267420 8.007 2.475 3.652 0.0445 -0.2148 0.2768 36949TIP3 H167421 7.952 2.520 3.588 -2.0512 -1.3857 1.1923 36949TIP3 H267422 7.995 2.382 3.633 0.7488 -0.5317 1.3091 36950TIP3 OH267423 6.745 10.134 3.312 0.0405 0.1404 -0.5184 36950TIP3 H167424 6.746 10.065 3.245 -1.7232 -2.0721 1.5644 36950TIP3 H267425 6.692 10.204 3.273 0.8462 -0.1424 -2.2262 36951TIP3 OH267426 7.021 1.473 13.592 -0.0196 -0.0992 -0.3974 36951TIP3 H167427 6.973 1.391 13.588 -0.7786 0.2935 0.2481 36951TIP3 H267428 7.063 1.482 13.506 -1.9062 0.0134 -1.3567 36952TIP3 OH267429 4.230 7.242 3.736 0.2176 -0.5211 -0.2750 36952TIP3 H167430 4.178 7.191 3.797 0.0035 0.3409 0.2880 36952TIP3 H267431 4.317 7.247 3.775 0.5698 -1.4110 -0.8982 36953TIP3 OH267432 11.572 0.592 3.771 -0.5004 0.1716 -0.4158 36953TIP3 H167433 11.594 0.684 3.758 -1.3095 1.0926 3.3868 36953TIP3 H267434 11.657 0.548 3.775 -0.0774 0.8293 -1.5677 36954TIP3 OH267435 9.703 9.994 13.256 0.2388 -0.2489 0.0214 36954TIP3 H167436 9.699 9.955 13.168 0.1746 -1.0668 0.3780 36954TIP3 H267437 9.612 10.009 13.280 0.2004 -1.0177 0.3739 36955TIP3 OH267438 9.139 1.873 5.509 -0.4339 0.5671 -0.4906 36955TIP3 H167439 9.206 1.931 5.545 -0.3037 -0.4442 0.9752 36955TIP3 H267440 9.059 1.899 5.553 -0.3814 -0.3098 0.1470 36956TIP3 OH267441 1.048 2.667 3.359 0.2331 0.0049 -0.0111 36956TIP3 H167442 0.976 2.701 3.305 -3.0007 -1.9440 2.6968 36956TIP3 H267443 1.070 2.739 3.417 -1.1526 -0.0116 0.5800 36957TIP3 OH267444 0.286 8.931 11.415 -0.7143 -0.0522 0.0432 36957TIP3 H167445 0.309 8.986 11.489 0.1490 1.6145 -1.3914 36957TIP3 H267446 0.194 8.950 11.398 -1.0273 -0.7429 0.9056 36958TIP3 OH267447 2.368 8.325 2.703 0.1995 0.2916 0.1971 36958TIP3 H167448 2.404 8.291 2.622 1.6759 -1.4927 1.5130 36958TIP3 H267449 2.391 8.418 2.702 -0.2347 0.4170 -1.6114 36959TIP3 OH267450 1.629 2.538 3.802 0.0302 0.5154 0.5414 36959TIP3 H167451 1.602 2.447 3.815 1.9104 0.1840 3.0791 36959TIP3 H267452 1.590 2.585 3.876 1.4130 1.1677 0.8856 36960TIP3 OH267453 10.104 4.323 4.584 -0.2430 0.3265 0.4495 36960TIP3 H167454 10.167 4.255 4.608 -0.7189 -0.2342 0.1418 36960TIP3 H267455 10.030 4.275 4.547 -1.4495 0.8553 2.0554 36961TIP3 OH267456 0.011 6.061 4.784 0.1403 -0.2438 0.1612 36961TIP3 H167457 0.028 5.978 4.829 1.2535 -0.3247 -0.3735 36961TIP3 H267458 0.068 6.058 4.706 -0.4163 0.6653 -0.2937 36962TIP3 OH267459 0.344 7.088 1.113 -0.1274 -0.3184 0.0576 36962TIP3 H167460 0.421 7.057 1.161 0.6438 -0.4173 -1.1995 36962TIP3 H267461 0.320 7.015 1.056 -1.5151 -0.4953 0.8172 36963TIP3 OH267462 4.654 2.948 3.947 0.1657 -0.2702 0.2274 36963TIP3 H167463 4.666 3.032 3.901 1.2467 0.0442 1.0519 36963TIP3 H267464 4.675 2.968 4.038 -4.3914 -0.2182 1.5364 36964TIP3 OH267465 1.040 3.726 12.031 0.1111 -0.7670 0.0249 36964TIP3 H167466 0.951 3.691 12.040 0.0442 -0.5800 0.0845 36964TIP3 H267467 1.035 3.785 11.956 0.1934 -0.7816 0.0080 36965TIP3 OH267468 4.195 8.655 3.033 -0.2593 -0.4391 -0.4162 36965TIP3 H167469 4.233 8.572 3.062 2.1984 0.6033 -0.4675 36965TIP3 H267470 4.195 8.650 2.938 0.1000 -0.2986 -0.4247 36966TIP3 OH267471 10.163 3.679 0.368 0.0536 -0.1047 0.4493 36966TIP3 H167472 10.080 3.666 0.413 -0.5842 1.7876 -0.0714 36966TIP3 H267473 10.140 3.684 0.275 0.6354 0.9699 0.3379 36967TIP3 OH267474 8.233 9.291 3.228 -0.2067 -0.1144 0.5535 36967TIP3 H167475 8.204 9.333 3.146 -1.8740 0.3239 1.3358 36967TIP3 H267476 8.242 9.199 3.206 -0.5171 0.0191 -0.1597 36968TIP3 OH267477 8.557 5.402 1.021 0.1720 0.8101 -0.5815 36968TIP3 H167478 8.587 5.359 0.941 -1.1912 0.9169 -1.1882 36968TIP3 H267479 8.635 5.447 1.055 1.4242 -1.3909 -0.3875 36969TIP3 OH267480 11.063 2.339 12.348 0.3064 0.2574 -0.2770 36969TIP3 H167481 11.131 2.338 12.415 -0.5306 0.8708 0.6045 36969TIP3 H267482 10.981 2.350 12.396 -0.4354 -0.4479 -1.3139 36970TIP3 OH267483 9.299 6.273 13.029 0.5437 0.3222 0.1927 36970TIP3 H167484 9.365 6.310 12.970 1.7734 2.2983 2.6257 36970TIP3 H267485 9.235 6.344 13.040 -1.2583 -1.0379 -0.9174 36971TIP3 OH267486 7.982 0.274 12.872 0.0974 -0.1267 0.3203 36971TIP3 H167487 8.076 0.294 12.867 0.1585 0.5545 2.7707 36971TIP3 H267488 7.976 0.182 12.848 1.3553 -0.1173 -0.1336 36972TIP3 OH267489 9.954 9.102 3.639 0.4623 0.4560 -0.1586 36972TIP3 H167490 9.955 9.103 3.543 1.5425 1.0541 -0.1602 36972TIP3 H267491 9.862 9.117 3.662 0.0636 -0.4315 -1.0917 36973TIP3 OH267492 3.872 0.968 2.430 0.3708 0.1869 -0.0780 36973TIP3 H167493 3.930 1.023 2.376 -1.3130 1.4663 -0.6705 36973TIP3 H267494 3.814 1.030 2.473 0.0922 -0.9995 1.3357 36974TIP3 OH267495 4.664 1.273 8.836 0.8265 -0.4644 0.3056 36974TIP3 H167496 4.678 1.234 8.750 -0.3641 -2.0056 0.7639 36974TIP3 H267497 4.667 1.368 8.821 0.8122 -0.7113 -1.3850 36975TIP3 OH267498 0.131 7.330 4.611 0.1402 -0.5755 0.0956 36975TIP3 H167499 0.174 7.328 4.697 -0.7241 -0.8007 0.5292 36975TIP3 H267500 0.138 7.422 4.583 2.2022 -0.8684 -0.5297 36976TIP3 OH267501 8.659 0.523 4.262 -0.2015 0.2519 0.3090 36976TIP3 H167502 8.636 0.481 4.345 -0.2800 0.6192 0.4764 36976TIP3 H267503 8.582 0.509 4.206 0.3084 -1.0092 -0.1043 36977TIP3 OH267504 0.083 11.185 0.666 0.7174 -0.2830 0.7568 36977TIP3 H167505 0.134 11.110 0.635 2.1897 0.2851 1.6783 36977TIP3 H267506 0.033 11.214 0.590 0.5838 -1.8197 0.2357 36978TIP3 OH267507 4.667 10.756 10.876 -0.0207 -1.0093 0.3774 36978TIP3 H167508 4.614 10.830 10.907 -0.1575 -1.0482 0.2379 36978TIP3 H267509 4.625 10.729 10.795 1.0159 -0.1492 -0.4846 36979TIP3 OH267510 8.857 0.706 4.339 0.2390 0.0060 -0.3331 36979TIP3 H167511 8.815 0.626 4.307 1.4992 -0.4705 -0.8934 36979TIP3 H267512 8.786 0.759 4.374 -0.9439 -0.3566 -2.0534 36980TIP3 OH267513 10.417 3.320 2.754 0.4228 -0.0317 -0.1534 36980TIP3 H167514 10.491 3.272 2.792 0.5007 -0.2162 -0.5237 36980TIP3 H267515 10.375 3.257 2.696 0.4431 0.3034 -0.5420 36981TIP3 OH267516 5.043 8.267 2.304 -0.0400 0.7666 -0.0911 36981TIP3 H167517 5.092 8.205 2.358 -0.5104 0.7107 0.2863 36981TIP3 H267518 5.109 8.310 2.250 0.4314 0.7318 0.4459 36982TIP3 OH267519 9.422 10.540 2.763 0.2667 -0.3717 0.1169 36982TIP3 H167520 9.377 10.604 2.818 -1.0533 0.6796 -2.0121 36982TIP3 H267521 9.505 10.582 2.740 -0.2660 0.2934 -0.6572 36983TIP3 OH267522 5.654 3.959 3.913 0.1613 -0.3594 -0.0652 36983TIP3 H167523 5.610 3.919 3.838 1.2176 -1.6716 -0.0302 36983TIP3 H267524 5.674 4.048 3.884 -0.4652 -0.4748 -0.9090 36984TIP3 OH267525 11.036 2.555 9.064 0.5024 0.1076 -0.5453 36984TIP3 H167526 11.017 2.605 8.985 -2.7341 1.6721 1.0083 36984TIP3 H267527 10.954 2.508 9.083 1.7467 -1.6277 0.9436 36985TIP3 OH267528 9.513 0.262 3.845 -0.3938 0.9050 -0.2118 36985TIP3 H167529 9.444 0.317 3.883 -1.2355 0.4633 -1.0425 36985TIP3 H267530 9.490 0.173 3.871 -0.3053 0.7251 -0.7419 36986TIP3 OH267531 10.596 7.356 11.607 0.1915 0.3297 -0.3419 36986TIP3 H167532 10.539 7.418 11.653 1.0881 1.0691 -0.1697 36986TIP3 H267533 10.611 7.396 11.521 -0.2060 -0.2610 -0.6885 36987TIP3 OH267534 4.570 5.366 2.248 -0.0201 -0.6669 -0.3615 36987TIP3 H167535 4.504 5.362 2.318 -0.1144 -0.2796 -0.4281 36987TIP3 H267536 4.644 5.317 2.283 -0.3877 -1.2168 -0.3325 36988TIP3 OH267537 10.666 8.159 2.952 0.5126 -0.0040 -0.4720 36988TIP3 H167538 10.739 8.147 2.892 0.1389 -0.8717 -0.7699 36988TIP3 H267539 10.691 8.111 3.031 -0.5267 -1.9861 -1.2741 36989TIP3 OH267540 7.475 3.810 3.276 0.4676 -0.2838 -0.2378 36989TIP3 H167541 7.482 3.715 3.268 3.5899 -0.3586 1.7063 36989TIP3 H267542 7.464 3.825 3.370 1.9164 1.2793 -0.2795 36990TIP3 OH267543 9.780 1.613 2.839 -0.0450 -0.0946 -0.5358 36990TIP3 H167544 9.847 1.681 2.830 0.0961 -0.0638 0.6163 36990TIP3 H267545 9.727 1.622 2.760 0.6109 0.6483 -0.9141 36991TIP3 OH267546 7.836 1.552 2.237 -0.6821 0.4485 -0.1622 36991TIP3 H167547 7.886 1.571 2.158 3.4137 -0.4584 1.9336 36991TIP3 H267548 7.808 1.461 2.226 2.6483 -0.7973 0.5395 36992TIP3 OH267549 5.980 1.160 0.963 0.7180 0.5048 0.0925 36992TIP3 H167550 5.895 1.176 0.922 0.3943 -0.2618 0.4360 36992TIP3 H267551 5.962 1.093 1.029 1.2034 1.7058 1.5134 36993TIP3 OH267552 10.215 10.559 4.088 1.4270 -0.6781 -0.2533 36993TIP3 H167553 10.166 10.562 4.170 -1.2198 -0.1397 -1.7182 36993TIP3 H267554 10.241 10.468 4.079 -0.0160 -1.1728 0.2518 36994TIP3 OH267555 7.909 10.163 2.320 0.3440 0.6963 -0.2203 36994TIP3 H167556 7.977 10.143 2.384 1.6549 0.2444 -1.6930 36994TIP3 H267557 7.837 10.103 2.342 1.1829 -0.1870 0.1951 36995TIP3 OH267558 1.614 2.148 10.229 -0.4419 -0.2633 -0.7292 36995TIP3 H167559 1.663 2.067 10.239 -0.1050 -0.0905 -0.9603 36995TIP3 H267560 1.594 2.175 10.318 1.0382 0.3554 -0.5448 36996TIP3 OH267561 8.579 3.855 5.022 0.3919 0.2190 0.0441 36996TIP3 H167562 8.555 3.833 5.112 3.3487 1.7579 1.3665 36996TIP3 H267563 8.649 3.794 5.000 -1.1408 -0.9795 -1.7770 36997TIP3 OH267564 1.235 4.200 2.020 0.0462 -0.3880 0.3159 36997TIP3 H167565 1.272 4.179 2.106 -0.2369 -0.9250 0.3156 36997TIP3 H267566 1.143 4.174 2.028 0.2751 -1.5116 -0.5116 36998TIP3 OH267567 1.892 10.159 4.087 -0.0657 0.2712 0.5624 36998TIP3 H167568 1.915 10.178 4.177 1.6799 0.6822 0.0558 36998TIP3 H267569 1.799 10.134 4.091 -0.3962 1.6215 2.2545 36999TIP3 OH267570 2.549 0.027 4.546 0.9360 -0.6624 0.5535 36999TIP3 H167571 2.607 -0.014 4.481 0.1017 -1.7025 0.4472 36999TIP3 H267572 2.597 0.106 4.573 0.6414 0.7220 -2.4840 37000TIP3 OH267573 9.575 10.762 4.585 -0.4072 -0.2709 0.1583 37000TIP3 H167574 9.490 10.731 4.554 -0.3942 0.5571 -0.7568 37000TIP3 H267575 9.638 10.697 4.554 -0.7451 -1.2309 1.3878 37001TIP3 OH267576 4.562 7.772 2.588 0.0400 0.5317 -0.0333 37001TIP3 H167577 4.490 7.814 2.634 0.7128 -0.1593 1.7364 37001TIP3 H267578 4.557 7.806 2.499 -3.9184 -1.2146 -0.6934 37002TIP3 OH267579 0.876 3.612 3.743 -0.7818 0.3233 -0.0380 37002TIP3 H167580 0.860 3.550 3.814 -0.0696 -0.7774 -0.7928 37002TIP3 H267581 0.965 3.591 3.713 -2.1619 -1.5220 -3.3778 37003TIP3 OH267582 2.888 3.380 2.859 0.4594 0.4375 -0.3975 37003TIP3 H167583 2.797 3.389 2.888 0.7870 -2.3853 1.9602 37003TIP3 H267584 2.894 3.437 2.782 -3.3449 0.5824 -0.7969 37004TIP3 OH267585 10.462 2.742 3.942 0.5810 1.0765 -0.1497 37004TIP3 H167586 10.542 2.704 3.977 -0.1299 -0.3961 -0.0776 37004TIP3 H267587 10.443 2.816 4.000 -0.3878 -1.0691 2.4655 37005TIP3 OH267588 6.916 4.731 0.169 0.1669 0.0945 -0.2440 37005TIP3 H167589 6.953 4.657 0.122 -0.1651 -0.3377 0.1746 37005TIP3 H267590 6.993 4.782 0.197 0.4291 -0.5068 0.1444 37006TIP3 OH267591 2.599 11.499 1.246 0.3834 0.3420 0.1821 37006TIP3 H167592 2.557 11.494 1.160 -0.2369 1.6907 0.3732 37006TIP3 H267593 2.546 11.564 1.294 0.5863 -0.5400 1.6526 37007TIP3 OH267594 9.545 2.954 4.541 -0.5164 0.2541 -0.2409 37007TIP3 H167595 9.463 2.945 4.589 -1.5333 -0.0622 -1.9472 37007TIP3 H267596 9.567 2.864 4.514 -0.0259 0.4295 -0.4496 37008TIP3 OH267597 7.181 1.249 4.836 0.0792 0.2296 -0.1854 37008TIP3 H167598 7.092 1.243 4.871 0.1151 -0.8928 -0.2510 37008TIP3 H267599 7.223 1.166 4.862 1.3660 1.0678 0.5278 37009TIP3 OH267600 2.362 7.305 2.993 0.5986 0.3301 -0.0441 37009TIP3 H167601 2.358 7.319 2.898 1.2944 -0.2009 -0.1547 37009TIP3 H267602 2.353 7.393 3.030 -1.1466 0.4005 -0.5436 37010TIP3 OH267603 2.720 1.594 12.758 0.2420 0.7870 0.0585 37010TIP3 H167604 2.707 1.636 12.843 0.5393 0.8744 0.0598 37010TIP3 H267605 2.640 1.616 12.709 0.0771 0.7505 0.3075 37011TIP3 OH267606 7.433 9.736 3.391 0.4261 0.0344 -0.4217 37011TIP3 H167607 7.496 9.807 3.406 -0.5988 0.7423 0.8261 37011TIP3 H267608 7.354 9.781 3.361 -0.1200 -0.6074 0.0159 37012TIP3 OH267609 0.460 9.633 3.532 -0.2936 -0.0281 -0.1360 37012TIP3 H167610 0.453 9.634 3.628 2.4078 2.5869 0.1826 37012TIP3 H267611 0.431 9.720 3.505 4.3038 1.5460 -0.9314 37013TIP3 OH267612 8.748 9.803 2.155 -0.2321 -0.1361 0.4140 37013TIP3 H167613 8.675 9.747 2.181 1.1141 -1.6889 0.9934 37013TIP3 H267614 8.772 9.851 2.234 -0.5933 0.3504 0.2319 37014TIP3 OH267615 10.794 3.684 4.742 -0.1886 0.5668 -0.6450 37014TIP3 H167616 10.704 3.652 4.742 -0.4757 1.3155 0.9414 37014TIP3 H267617 10.808 3.719 4.830 0.8249 2.8131 -1.6185 37015TIP3 OH267618 9.607 0.236 4.941 0.0411 -0.2122 -0.6425 37015TIP3 H167619 9.693 0.258 4.904 -0.0073 0.2165 -0.5065 37015TIP3 H267620 9.558 0.201 4.867 0.0604 0.3163 -0.9074 37016TIP3 OH267621 10.645 9.381 13.627 0.1877 0.6160 0.1286 37016TIP3 H167622 10.728 9.344 13.595 1.7089 2.7051 1.4085 37016TIP3 H267623 10.631 9.458 13.572 1.2890 2.5764 2.4464 37017TIP3 OH267624 1.940 8.111 9.185 -0.2226 -0.2597 -0.4170 37017TIP3 H167625 1.967 8.125 9.275 0.7371 -2.5820 -0.2612 37017TIP3 H267626 2.022 8.097 9.137 -0.6303 2.0330 -1.9263 37018TIP3 OH267627 7.387 9.482 0.633 0.4620 0.2454 0.2445 37018TIP3 H167628 7.328 9.502 0.561 1.1161 -0.8635 -0.6381 37018TIP3 H267629 7.337 9.502 0.712 -0.2592 1.5038 -0.5022 37019TIP3 OH267630 10.376 0.248 2.820 0.3176 -0.3145 0.1848 37019TIP3 H167631 10.452 0.192 2.809 -0.3128 -1.0839 -0.4225 37019TIP3 H267632 10.406 0.319 2.877 1.9595 0.3589 -1.4149 37020TIP3 OH267633 8.513 11.533 2.178 -0.3229 -0.1571 0.5247 37020TIP3 H167634 8.551 11.457 2.133 1.6597 0.5991 0.7936 37020TIP3 H267635 8.421 11.533 2.152 0.4145 -0.5281 -2.5069 37021TIP3 OH267636 5.122 11.094 1.259 -0.1533 -0.2615 0.3075 37021TIP3 H167637 5.089 11.161 1.199 1.0779 -1.7071 -2.0948 37021TIP3 H267638 5.057 11.024 1.256 -0.5317 0.0168 1.4144 37022TIP3 OH267639 2.784 2.432 4.228 -0.2730 0.2700 -0.0047 37022TIP3 H167640 2.879 2.436 4.233 -0.2322 0.1827 -0.7375 37022TIP3 H267641 2.759 2.366 4.293 0.2969 -1.1151 -1.1616 37023TIP3 OH267642 8.416 3.396 11.036 -0.5734 -0.2047 0.1955 37023TIP3 H167643 8.441 3.312 11.074 -2.4535 -0.6238 0.6146 37023TIP3 H267644 8.471 3.405 10.958 1.6652 -0.4579 1.6525 37024TIP3 OH267645 5.816 3.432 1.363 -0.0466 -0.9325 0.0444 37024TIP3 H167646 5.728 3.435 1.324 -0.8561 0.4360 1.8234 37024TIP3 H267647 5.834 3.523 1.387 1.8219 -1.2178 -0.1328 37025TIP3 OH267648 7.810 10.750 0.323 -0.0202 0.7498 0.3935 37025TIP3 H167649 7.832 10.782 0.410 2.2506 1.5264 -0.3944 37025TIP3 H267650 7.772 10.825 0.278 0.7767 0.9663 0.0694 37026TIP3 OH267651 5.143 7.690 11.223 -0.3376 -0.1603 0.4817 37026TIP3 H167652 5.141 7.596 11.207 0.2699 -0.1538 0.3501 37026TIP3 H267653 5.231 7.717 11.198 -1.2831 0.9006 -2.0840 37027TIP3 OH267654 9.247 6.694 3.471 0.6274 -0.5331 0.7228 37027TIP3 H167655 9.252 6.599 3.487 -1.6458 -0.7899 0.2846 37027TIP3 H267656 9.216 6.730 3.554 1.4090 -0.1690 0.8615 37028TIP3 OH267657 1.474 3.765 3.892 -0.1973 0.1151 -0.2906 37028TIP3 H167658 1.478 3.719 3.976 1.4129 -1.0472 -0.9581 37028TIP3 H267659 1.562 3.800 3.880 -0.6099 0.8913 -1.1815 37029TIP3 OH267660 3.608 3.509 0.810 0.1143 0.3090 0.2324 37029TIP3 H167661 3.568 3.460 0.737 0.0672 0.9634 -0.1863 37029TIP3 H267662 3.616 3.444 0.880 -0.9549 -0.0365 0.0571 37030TIP3 OH267663 2.361 11.536 3.908 0.6764 -0.2067 -0.0843 37030TIP3 H167664 2.313 11.484 3.843 -0.6929 1.0390 -0.1173 37030TIP3 H267665 2.316 11.519 3.991 2.8033 -2.2888 0.7503 37031TIP3 OH267666 4.545 0.144 2.072 0.6182 0.8351 -0.0967 37031TIP3 H167667 4.609 0.141 2.000 -0.2466 0.3657 -0.8703 37031TIP3 H267668 4.476 0.084 2.045 -0.4290 1.7632 0.4518 37032TIP3 OH267669 10.487 10.766 3.458 -0.0978 0.1590 0.6779 37032TIP3 H167670 10.507 10.689 3.512 1.5526 0.8858 1.1830 37032TIP3 H267671 10.559 10.827 3.476 -0.7374 1.3535 -0.6089 37033TIP3 OH267672 7.151 11.129 2.850 -0.0449 -0.3741 -0.0928 37033TIP3 H167673 7.187 11.099 2.766 -0.0957 0.9325 -0.6071 37033TIP3 H267674 7.226 11.164 2.898 -0.1257 -0.5273 0.1484 37034TIP3 OH267675 3.117 2.445 11.578 -0.0976 0.2796 -0.1144 37034TIP3 H167676 3.119 2.489 11.663 0.9524 1.4189 -0.6875 37034TIP3 H267677 3.204 2.463 11.540 1.5610 -4.6369 0.7014 37035TIP3 OH267678 6.232 9.689 3.687 -0.4307 -0.1027 -0.2038 37035TIP3 H167679 6.245 9.752 3.616 2.1675 -1.2525 -0.8887 37035TIP3 H267680 6.240 9.603 3.644 0.8580 -0.8255 1.3719 37036TIP3 OH267681 9.326 5.582 13.387 0.0883 -0.3293 -0.5630 37036TIP3 H167682 9.360 5.637 13.317 -0.5451 -0.2948 -0.8515 37036TIP3 H267683 9.320 5.640 13.463 0.8116 -0.3762 -0.4673 37037TIP3 OH267684 3.216 6.939 13.081 0.5545 -1.2326 -0.0214 37037TIP3 H167685 3.182 6.859 13.121 0.6922 -0.6422 1.3301 37037TIP3 H267686 3.310 6.938 13.102 0.3604 -0.1780 1.0139 37038TIP3 OH267687 7.328 6.611 3.917 -0.3893 0.0959 0.1493 37038TIP3 H167688 7.381 6.553 3.971 -1.3482 -1.4792 -0.5278 37038TIP3 H267689 7.360 6.699 3.937 0.6752 -0.6046 1.6865 37039TIP3 OH267690 8.154 5.909 11.743 -0.0651 0.8103 1.0168 37039TIP3 H167691 8.110 5.908 11.828 -0.9191 0.2728 0.5807 37039TIP3 H267692 8.229 5.851 11.754 -1.9202 -1.9112 0.5438 37040TIP3 OH267693 4.436 3.180 2.176 0.0581 -0.5936 -0.0851 37040TIP3 H167694 4.521 3.224 2.178 -0.4345 0.4080 1.1028 37040TIP3 H267695 4.456 3.087 2.173 1.2023 -0.3713 0.2575 37041TIP3 OH267696 3.304 9.904 0.148 0.5646 -0.1274 -0.1292 37041TIP3 H167697 3.245 9.978 0.128 -0.9660 -1.1500 0.3921 37041TIP3 H267698 3.384 9.945 0.180 0.7219 1.3709 -2.2108 37042TIP3 OH267699 11.421 9.423 0.287 -0.4805 0.2194 -0.3659 37042TIP3 H167700 11.348 9.434 0.348 -0.5896 -0.0436 -0.4499 37042TIP3 H267701 11.395 9.472 0.209 -0.1398 0.9493 -0.0368 37043TIP3 OH267702 4.969 1.838 1.716 -0.4841 -0.0019 0.0150 37043TIP3 H167703 5.050 1.789 1.703 -0.1605 0.9187 -1.7960 37043TIP3 H267704 4.977 1.874 1.805 1.3481 0.4616 -0.2864 37044TIP3 OH267705 4.563 5.665 3.095 -0.0283 0.1222 -0.3042 37044TIP3 H167706 4.589 5.755 3.074 -1.7512 1.9294 3.9684 37044TIP3 H267707 4.642 5.625 3.132 -0.1581 1.4575 1.5972 37045TIP3 OH267708 10.988 5.820 0.051 -0.1914 0.0496 -0.3866 37045TIP3 H167709 11.056 5.846 -0.011 -0.6577 -0.4730 -1.1393 37045TIP3 H267710 11.009 5.867 0.132 -0.5541 2.1667 -1.4430 37046TIP3 OH267711 1.341 4.557 2.332 0.7889 0.3543 0.4984 37046TIP3 H167712 1.248 4.551 2.314 1.1398 -1.3627 -0.9839 37046TIP3 H267713 1.349 4.540 2.426 -0.3113 -0.2104 0.5007 37047TIP3 OH267714 5.567 5.996 2.567 -0.3371 -0.1593 -0.3631 37047TIP3 H167715 5.532 6.037 2.647 0.7208 0.9651 -0.4466 37047TIP3 H267716 5.492 5.996 2.507 -0.6789 0.6222 0.0355 37048TIP3 OH267717 10.971 10.703 1.807 0.2348 0.2123 -0.0447 37048TIP3 H167718 10.923 10.783 1.831 0.5599 -0.3184 2.6689 37048TIP3 H267719 11.007 10.671 1.890 1.4590 -1.8995 -1.3142 37049TIP3 OH267720 7.220 10.159 0.422 -0.2817 -0.1782 -0.0073 37049TIP3 H167721 7.180 10.106 0.353 -1.0420 -0.6280 0.7529 37049TIP3 H267722 7.308 10.122 0.432 -0.1787 -0.1341 -0.7010 37050TIP3 OH267723 4.603 3.762 12.811 0.2934 -0.1262 0.1929 37050TIP3 H167724 4.557 3.839 12.778 0.8159 0.0297 -0.1906 37050TIP3 H267725 4.566 3.746 12.897 -1.8497 -1.1426 -0.8302 37051TIP3 OH267726 1.698 5.025 11.946 -0.4355 -0.1175 -0.6489 37051TIP3 H167727 1.639 5.014 12.020 -1.2702 -0.7044 -1.3873 37051TIP3 H267728 1.644 5.008 11.869 0.6399 -0.4561 -1.3527 37052TIP3 OH267729 6.025 9.597 0.162 0.1607 0.1346 0.1730 37052TIP3 H167730 6.027 9.691 0.177 1.5190 0.2002 -0.2421 37052TIP3 H267731 5.976 9.561 0.236 -0.6096 1.1788 0.1896 37053TIP3 OH267732 10.095 3.952 4.245 -0.2407 0.1473 -0.5284 37053TIP3 H167733 10.048 3.920 4.168 -0.2861 -3.6151 0.8667 37053TIP3 H267734 10.091 3.880 4.308 -0.1661 2.9758 3.0722 37054TIP3 OH267735 0.506 8.795 11.975 -0.6899 -0.4565 0.0073 37054TIP3 H167736 0.444 8.865 11.995 0.0782 -0.3831 2.5125 37054TIP3 H267737 0.452 8.716 11.970 -1.1470 -0.2241 0.9819 37055TIP3 OH267738 1.653 3.326 0.675 -0.2913 0.3820 -0.3303 37055TIP3 H167739 1.743 3.339 0.644 0.5108 -0.9874 1.2634 37055TIP3 H267740 1.657 3.246 0.728 -3.0159 -1.2705 -2.3522 37056TIP3 OH267741 1.847 8.448 13.455 -0.0721 -0.0775 0.2333 37056TIP3 H167742 1.807 8.535 13.446 0.0309 -0.0362 0.1758 37056TIP3 H267743 1.923 8.450 13.397 0.1964 -0.0467 0.5824 37057TIP3 OH267744 3.376 6.838 0.146 0.8196 0.5721 -0.2205 37057TIP3 H167745 3.427 6.897 0.091 2.4593 -1.1192 -0.6138 37057TIP3 H267746 3.334 6.778 0.085 0.5215 0.3059 0.2398 37058TIP3 OH267747 6.489 4.663 1.246 -0.0926 0.5437 -0.0731 37058TIP3 H167748 6.395 4.654 1.261 -0.0355 1.3972 0.8349 37058TIP3 H267749 6.518 4.729 1.308 1.5045 -1.2375 1.2015 37059TIP3 OH267750 5.871 10.472 11.906 0.0541 -0.1197 0.2209 37059TIP3 H167751 5.844 10.518 11.986 -0.9814 0.4859 -0.4438 37059TIP3 H267752 5.836 10.526 11.835 -0.6878 -1.6099 -0.6035 37060TIP3 OH267753 10.084 9.965 1.890 0.7704 -0.1946 -0.0566 37060TIP3 H167754 10.162 10.018 1.871 -0.4186 1.4768 -0.4805 37060TIP3 H267755 10.098 9.884 1.841 1.3252 0.9213 -1.8547 37061TIP3 OH267756 5.722 6.465 13.412 -0.3614 -0.1331 0.1308 37061TIP3 H167757 5.806 6.508 13.425 -0.6788 0.3292 0.6956 37061TIP3 H267758 5.719 6.445 13.319 -0.1846 1.0125 -0.1319 37062TIP3 OH267759 2.388 0.011 2.794 -0.2208 -0.0216 0.0436 37062TIP3 H167760 2.377 -0.064 2.735 1.0041 1.6873 -2.5713 37062TIP3 H267761 2.303 0.056 2.791 0.0665 0.4956 -1.1855 37063TIP3 OH267762 1.553 10.277 4.994 -0.1808 -0.2091 -0.2220 37063TIP3 H167763 1.511 10.322 5.067 -0.1035 -1.9267 0.9391 37063TIP3 H267764 1.483 10.230 4.951 -0.1481 0.4424 -1.0106 37064TIP3 OH267765 0.252 6.871 4.307 -0.3662 0.3264 -0.0783 37064TIP3 H167766 0.303 6.952 4.316 1.6866 -1.0253 1.3615 37064TIP3 H267767 0.309 6.803 4.343 -1.7308 -1.9005 -1.8761 37065TIP3 OH267768 2.854 3.311 2.377 -0.4505 0.1549 -0.8618 37065TIP3 H167769 2.905 3.239 2.414 -0.1112 0.3442 -0.9619 37065TIP3 H267770 2.868 3.384 2.436 -1.1162 0.0298 -0.5428 37066TIP3 OH267771 8.479 0.629 5.414 -0.6929 0.4963 -0.9607 37066TIP3 H167772 8.452 0.568 5.483 2.6295 0.3625 0.3788 37066TIP3 H267773 8.414 0.615 5.344 -1.9765 -2.1639 0.5841 37067TIP3 OH267774 1.148 7.965 11.576 0.4928 0.1991 1.2398 37067TIP3 H167775 1.128 7.924 11.492 -1.3918 -0.5002 1.9676 37067TIP3 H267776 1.234 7.931 11.600 0.5541 -0.4778 0.1373 37068TIP3 OH267777 5.745 1.548 1.503 -0.1168 -0.3585 -0.5968 37068TIP3 H167778 5.762 1.563 1.410 -0.9427 0.5409 -0.6222 37068TIP3 H267779 5.825 1.506 1.536 0.2752 -0.4696 -1.6542 37069TIP3 OH267780 4.679 10.120 11.095 0.4848 -0.0948 -0.0449 37069TIP3 H167781 4.595 10.165 11.110 1.7238 1.5485 2.6427 37069TIP3 H267782 4.712 10.102 11.183 2.6410 -1.3964 -1.0546 37070TIP3 OH267783 8.337 1.901 4.606 -0.4254 -0.2945 -0.1040 37070TIP3 H167784 8.352 1.878 4.698 -1.3400 0.0563 0.1431 37070TIP3 H267785 8.382 1.832 4.557 1.7505 0.5593 0.5696 37071TIP3 OH267786 9.699 0.860 1.945 0.0141 0.2074 0.2116 37071TIP3 H167787 9.737 0.778 1.978 -3.7200 -0.7329 2.8089 37071TIP3 H267788 9.726 0.926 2.009 1.8405 0.8136 -1.1075 37072TIP3 OH267789 11.171 2.022 3.734 0.0082 0.3739 1.1799 37072TIP3 H167790 11.179 2.056 3.645 1.0514 -0.6198 0.8726 37072TIP3 H267791 11.077 2.016 3.749 -0.1794 0.4831 0.1163 37073TIP3 OH267792 10.565 6.533 4.299 0.3867 0.0320 -0.2307 37073TIP3 H167793 10.576 6.549 4.393 -1.0013 -2.3809 0.4443 37073TIP3 H267794 10.480 6.570 4.278 1.3150 1.9018 -0.9732 37074TIP3 OH267795 1.999 8.453 1.027 -0.0252 -0.1325 -0.0994 37074TIP3 H167796 2.015 8.379 1.087 2.1139 -0.3740 -0.8675 37074TIP3 H267797 2.019 8.530 1.080 -1.6607 -0.0892 0.5191 37075TIP3 OH267798 0.939 3.004 11.174 -0.3665 0.7741 -0.5006 37075TIP3 H167799 0.886 3.072 11.217 0.7223 1.7797 -0.7134 37075TIP3 H267800 1.002 3.052 11.121 0.4808 -0.4118 -0.6119 37076TIP3 OH267801 0.009 3.096 9.593 -0.5389 0.3257 0.1812 37076TIP3 H167802 0.101 3.083 9.568 -0.7827 -1.5202 0.1244 37076TIP3 H267803 -0.035 3.119 9.512 -0.4642 -0.7793 -0.1848 37077TIP3 OH267804 5.459 2.892 3.821 -0.4676 0.1327 -0.3502 37077TIP3 H167805 5.431 2.877 3.731 0.4136 1.9475 -0.9560 37077TIP3 H267806 5.381 2.924 3.866 -0.9393 -0.8953 -0.4082 37078TIP3 OH267807 3.084 1.160 3.293 -0.0691 0.3354 0.1272 37078TIP3 H167808 3.128 1.076 3.309 0.6144 1.0547 2.3576 37078TIP3 H267809 3.048 1.151 3.205 2.7135 -1.1020 -0.9862 37079TIP3 OH267810 9.063 9.806 1.996 -0.6658 0.0442 -0.0482 37079TIP3 H167811 8.972 9.796 2.024 -1.3804 -0.8152 -2.4236 37079TIP3 H267812 9.066 9.894 1.957 -1.0071 -0.6133 -1.6228 37080TIP3 OH267813 10.814 2.039 13.503 0.3832 -0.2337 -0.3137 37080TIP3 H167814 10.870 1.965 13.481 1.0150 0.6386 -1.7455 37080TIP3 H267815 10.875 2.111 13.523 -0.2129 -0.1126 1.2594 37081TIP3 OH267816 4.535 4.337 4.573 0.0502 -0.2507 -0.2861 37081TIP3 H167817 4.471 4.301 4.512 0.9549 -1.1909 -0.6975 37081TIP3 H267818 4.532 4.279 4.649 -0.4594 0.4268 0.2352 37082TIP3 OH267819 10.020 0.597 4.662 0.2323 0.2294 0.1060 37082TIP3 H167820 10.028 0.691 4.647 1.0594 0.2602 0.6709 37082TIP3 H267821 9.967 0.590 4.742 0.7467 0.2422 0.4525 37083TIP3 OH267822 0.448 9.692 12.502 -0.5178 0.0558 -0.1584 37083TIP3 H167823 0.493 9.687 12.417 -0.6927 0.4842 -0.2762 37083TIP3 H267824 0.418 9.602 12.518 -1.0876 0.1082 -0.8845 37084TIP3 OH267825 0.916 9.889 1.377 0.2458 0.2355 0.2860 37084TIP3 H167826 0.977 9.845 1.436 1.0195 0.7128 -0.1397 37084TIP3 H267827 0.866 9.818 1.336 0.0736 -0.1252 1.0961 37085TIP3 OH267828 3.888 5.689 1.067 0.3048 0.5125 0.4119 37085TIP3 H167829 3.845 5.770 1.094 -0.0961 0.6484 -0.6090 37085TIP3 H267830 3.827 5.619 1.090 0.3047 0.5618 0.5614 37086TIP3 OH267831 5.823 0.107 3.211 0.1736 0.0788 -0.0822 37086TIP3 H167832 5.860 0.189 3.245 -0.1409 0.4425 -0.5826 37086TIP3 H267833 5.739 0.098 3.256 -0.0565 0.3444 -0.4496 37087TIP3 OH267834 0.325 6.485 4.749 -0.0350 0.1883 0.0856 37087TIP3 H167835 0.383 6.415 4.779 0.2001 0.0568 -0.6431 37087TIP3 H267836 0.385 6.550 4.710 -0.3291 0.3180 -0.1561 37088TIP3 OH267837 11.421 2.938 3.617 -0.0215 0.1656 -0.3181 37088TIP3 H167838 11.480 2.984 3.676 -0.5394 -0.1812 0.4823 37088TIP3 H267839 11.347 2.997 3.606 0.2738 0.4270 -1.0041 37089TIP3 OH267840 10.037 10.581 4.316 0.2512 -0.0541 -0.0354 37089TIP3 H167841 9.960 10.626 4.280 0.2713 -0.5983 -0.7875 37089TIP3 H267842 10.006 10.494 4.339 0.1874 0.3488 1.5254 37090TIP3 OH267843 6.451 11.501 3.318 -0.1922 0.3883 0.2121 37090TIP3 H167844 6.388 11.479 3.386 1.9237 -1.6505 1.6877 37090TIP3 H267845 6.496 11.579 3.350 0.1456 -0.0036 0.7081 37091TIP3 OH267846 11.348 9.389 3.138 -0.7298 0.2025 0.5554 37091TIP3 H167847 11.286 9.347 3.080 -0.1784 0.2377 -0.0698 37091TIP3 H267848 11.372 9.470 3.094 1.6802 -0.9779 -0.4890 37092TIP3 OH267849 0.830 0.725 3.295 -0.5402 -0.0308 -0.0356 37092TIP3 H167850 0.914 0.759 3.264 -0.6782 -1.3976 -2.1608 37092TIP3 H267851 0.854 0.657 3.358 -0.1806 1.2891 1.3243 37093TIP3 OH267852 3.865 4.059 12.030 0.0822 0.4708 0.0797 37093TIP3 H167853 3.925 4.086 12.100 0.1147 -0.1155 0.2854 37093TIP3 H267854 3.782 4.042 12.075 -0.8801 3.2918 -0.4731 37094TIP3 OH267855 0.835 5.085 4.025 -0.2018 -0.0171 0.1678 37094TIP3 H167856 0.850 4.996 3.994 -1.1867 0.0065 -0.3942 37094TIP3 H267857 0.853 5.140 3.949 -0.3035 0.2155 0.3106 37095TIP3 OH267858 4.266 4.131 0.736 -0.2746 0.3266 -0.0432 37095TIP3 H167859 4.174 4.148 0.718 -0.1745 -0.1731 -1.0853 37095TIP3 H267860 4.313 4.168 0.660 0.4489 1.2726 0.8341 37096TIP3 OH267861 1.719 4.981 10.834 -0.1847 -0.1350 0.1807 37096TIP3 H167862 1.651 5.038 10.799 0.4721 0.9960 0.6953 37096TIP3 H267863 1.715 4.995 10.929 0.1867 -0.7252 0.2862 37097TIP3 OH267864 8.635 10.618 2.901 -0.0044 -0.6585 0.0758 37097TIP3 H167865 8.724 10.642 2.876 -0.7558 0.3676 -1.8769 37097TIP3 H267866 8.644 10.577 2.987 2.0615 1.7104 1.1407 37098TIP3 OH267867 10.577 6.807 3.331 0.1073 0.2608 0.0781 37098TIP3 H167868 10.634 6.857 3.390 0.6157 -0.2080 0.0002 37098TIP3 H267869 10.625 6.726 3.315 -0.0689 0.3306 -0.8938 37099TIP3 OH267870 5.606 4.782 3.107 -0.1272 0.3126 0.4206 37099TIP3 H167871 5.623 4.701 3.059 -0.9495 1.0109 -1.1204 37099TIP3 H267872 5.690 4.804 3.147 0.6866 -0.1800 -0.9321 37100TIP3 OH267873 7.515 9.286 0.283 0.0353 -0.6656 -0.0211 37100TIP3 H167874 7.437 9.282 0.228 0.2928 -0.2682 -0.4230 37100TIP3 H267875 7.580 9.332 0.229 -0.4476 1.9810 1.4475 37101TIP3 OH267876 7.198 2.098 3.253 -0.1106 0.2280 0.0906 37101TIP3 H167877 7.136 2.027 3.240 0.1242 -0.4041 2.0032 37101TIP3 H267878 7.214 2.133 3.166 -1.4211 -1.0504 -0.7063 37102TIP3 OH267879 2.386 8.043 13.179 -0.4518 0.2288 -0.9960 37102TIP3 H167880 2.305 8.030 13.130 -0.2109 1.2617 -1.7173 37102TIP3 H267881 2.455 8.032 13.114 0.0827 -1.6888 -0.1795 37103TIP3 OH267882 11.280 1.395 2.670 -0.5730 -0.3555 -0.0318 37103TIP3 H167883 11.295 1.326 2.605 -2.2113 -1.0546 0.2870 37103TIP3 H267884 11.317 1.473 2.630 0.2687 -1.1757 -0.9221 37104TIP3 OH267885 11.459 9.335 12.332 -0.6112 0.0674 0.2209 37104TIP3 H167886 11.430 9.274 12.264 -2.3142 1.2543 -0.1788 37104TIP3 H267887 11.469 9.281 12.410 0.7332 -1.2003 -0.7727 37105TIP3 OH267888 8.041 5.502 4.121 0.5803 -0.1318 -0.0217 37105TIP3 H167889 8.121 5.462 4.156 1.6036 2.0303 0.2819 37105TIP3 H267890 7.988 5.522 4.199 0.9205 0.7712 -0.0140 37106TIP3 OH267891 4.850 7.197 0.223 0.4047 0.0805 0.1415 37106TIP3 H167892 4.883 7.173 0.309 0.2267 0.6389 0.3653 37106TIP3 H267893 4.884 7.284 0.207 1.0099 -0.2852 -0.6566 37107TIP3 OH267894 1.594 7.148 3.606 0.7543 0.2296 0.0199 37107TIP3 H167895 1.689 7.151 3.594 0.9182 -0.7231 0.9008 37107TIP3 H267896 1.581 7.158 3.700 -0.0198 0.1824 -0.0705 37108TIP3 OH267897 11.496 7.360 3.697 0.1260 -0.2561 -0.0951 37108TIP3 H167898 11.428 7.426 3.684 -0.8345 -0.6733 2.3364 37108TIP3 H267899 11.456 7.278 3.666 0.7192 -0.0136 -1.5793 37109TIP3 OH267900 6.962 2.093 0.205 -0.3399 -0.0685 -0.4732 37109TIP3 H167901 7.013 2.157 0.255 -1.6742 1.7517 -1.3451 37109TIP3 H267902 6.871 2.119 0.217 -0.9559 -1.9124 -0.7620 37110TIP3 OH267903 1.322 4.428 12.405 -0.0486 0.3179 0.8877 37110TIP3 H167904 1.305 4.483 12.328 0.2245 0.0799 0.6580 37110TIP3 H267905 1.253 4.453 12.467 -1.7187 -1.0849 -0.2783 37111TIP3 OH267906 2.312 5.864 1.890 0.2706 0.5783 -0.8826 37111TIP3 H167907 2.344 5.824 1.971 0.1759 -0.1398 -1.1936 37111TIP3 H267908 2.389 5.868 1.834 0.3939 1.3084 -0.6800 37112TIP3 OH267909 10.116 9.561 2.706 0.3144 0.2983 -0.0059 37112TIP3 H167910 10.082 9.642 2.668 -1.4732 -1.0339 -1.4034 37112TIP3 H267911 10.194 9.541 2.653 -0.8562 -0.3290 -1.5798 37113TIP3 OH267912 1.630 7.454 9.721 -0.2115 -0.3070 -0.0085 37113TIP3 H167913 1.560 7.496 9.670 1.7375 2.1847 -0.8743 37113TIP3 H267914 1.604 7.363 9.729 -2.1646 -0.0826 -2.7330 37114TIP3 OH267915 1.908 7.699 1.514 0.1571 -0.2697 0.8740 37114TIP3 H167916 1.876 7.731 1.430 -1.7195 0.8125 1.9133 37114TIP3 H267917 1.916 7.778 1.568 0.6039 -1.0110 1.9437 37115TIP3 OH267918 6.138 10.804 0.580 0.4632 0.8498 -0.1912 37115TIP3 H167919 6.135 10.896 0.554 0.2179 1.0751 0.6040 37115TIP3 H267920 6.207 10.766 0.526 -0.9464 0.9530 -2.1867 37116TIP3 OH267921 3.054 0.552 9.788 -0.2061 0.2804 0.1062 37116TIP3 H167922 3.132 0.556 9.843 -2.1845 -0.1101 3.1901 37116TIP3 H267923 3.021 0.641 9.787 -1.2844 -0.0771 1.3764 37117TIP3 OH267924 9.819 0.712 12.246 -0.3402 -0.3298 -0.4106 37117TIP3 H167925 9.881 0.761 12.192 -0.0584 -0.9001 -0.6185 37117TIP3 H267926 9.872 0.677 12.317 -0.6773 0.2625 0.1435 37118TIP3 OH267927 0.401 5.532 3.275 -0.2044 -0.2218 -0.7907 37118TIP3 H167928 0.322 5.538 3.328 -0.2915 -0.3356 -0.9062 37118TIP3 H267929 0.396 5.445 3.235 -0.5494 0.1656 -1.6277 37119TIP3 OH267930 7.069 9.315 0.570 -0.1775 -0.0320 -0.1439 37119TIP3 H167931 7.107 9.400 0.547 -0.2460 0.5652 1.7583 37119TIP3 H267932 7.130 9.278 0.633 -1.0723 -0.5740 0.4211 37120TIP3 OH267933 5.740 3.829 12.997 -0.1855 -0.1571 -0.1206 37120TIP3 H167934 5.659 3.790 13.030 -1.3224 1.9788 -0.2234 37120TIP3 H267935 5.730 3.825 12.902 -0.5307 0.7717 -0.1306 37121TIP3 OH267936 4.505 10.759 0.376 0.0786 -0.3235 -0.4311 37121TIP3 H167937 4.425 10.769 0.324 -0.4740 2.3733 0.7569 37121TIP3 H267938 4.565 10.825 0.341 -0.6054 2.1600 2.6722 37122TIP3 OH267939 10.986 1.415 10.066 -0.4390 0.0801 -0.2086 37122TIP3 H167940 11.026 1.349 10.123 0.0950 0.4959 -0.0885 37122TIP3 H267941 10.949 1.365 9.994 -0.5759 -0.4032 0.1898 37123TIP3 OH267942 0.683 1.224 3.983 0.0817 0.4656 0.4608 37123TIP3 H167943 0.633 1.295 3.941 -1.3602 -0.1820 1.0184 37123TIP3 H267944 0.773 1.256 3.984 -0.1858 1.3884 -1.2052 37124TIP3 OH267945 5.677 11.118 2.004 -0.0575 -0.5449 1.3555 37124TIP3 H167946 5.769 11.143 2.003 -0.3410 0.6104 -0.2144 37124TIP3 H267947 5.677 11.024 1.987 0.8219 -0.5793 1.5053 37125TIP3 OH267948 3.708 1.736 1.071 0.4375 0.0394 0.3733 37125TIP3 H167949 3.783 1.722 1.013 -0.3836 1.4320 -1.1558 37125TIP3 H267950 3.669 1.818 1.039 -2.3289 -1.1426 0.4109 37126TIP3 OH267951 11.180 2.593 4.963 -0.7218 0.2338 -0.5276 37126TIP3 H167952 11.234 2.672 4.961 -1.3788 0.7468 0.5596 37126TIP3 H267953 11.237 2.524 4.930 0.2797 0.9264 -0.3074 37127TIP3 OH267954 5.457 10.770 3.206 -0.4435 0.2979 -0.0422 37127TIP3 H167955 5.374 10.731 3.231 0.5521 -3.3773 -1.8349 37127TIP3 H267956 5.464 10.754 3.112 1.7549 1.6186 -0.1687 37128TIP3 OH267957 7.335 10.624 2.205 0.2135 -0.8360 -0.5767 37128TIP3 H167958 7.257 10.632 2.149 0.4777 -0.1904 -0.8585 37128TIP3 H267959 7.335 10.532 2.232 -1.2743 -0.5979 0.3423 37129TIP3 OH267960 1.459 7.197 3.280 0.1699 0.0452 -0.4373 37129TIP3 H167961 1.543 7.175 3.319 -0.1797 1.8230 1.4821 37129TIP3 H267962 1.477 7.272 3.223 -0.1085 0.4158 -0.0394 37130TIP3 OH267963 5.892 3.811 2.280 -0.0743 0.6522 0.5533 37130TIP3 H167964 5.969 3.856 2.245 -0.4567 1.7508 1.0609 37130TIP3 H267965 5.832 3.805 2.206 -0.0112 0.9829 0.4708 37131TIP3 OH267966 10.703 1.148 4.991 0.2012 -0.7193 -0.5971 37131TIP3 H167967 10.651 1.215 5.036 0.7791 -0.3034 -0.5396 37131TIP3 H267968 10.765 1.197 4.937 -0.4777 -1.2126 -1.8723 37132TIP3 OH267969 1.015 3.673 12.464 -0.0626 0.1075 0.2635 37132TIP3 H167970 1.029 3.713 12.550 -1.8379 0.0584 0.6041 37132TIP3 H267971 1.045 3.583 12.475 0.1466 0.2227 0.6891 37133TIP3 OH267972 2.066 1.482 2.697 0.1837 0.4892 -0.0327 37133TIP3 H167973 2.053 1.403 2.644 0.6719 -0.0493 0.6227 37133TIP3 H267974 2.124 1.537 2.644 -0.3933 0.5463 -0.6200 37134TIP3 OH267975 0.900 0.182 3.848 -0.7781 0.1312 -0.8441 37134TIP3 H167976 0.885 0.096 3.887 -2.9120 1.1220 0.7933 37134TIP3 H267977 0.875 0.173 3.757 1.7182 -1.6057 -1.4463 37135TIP3 OH267978 8.522 5.505 2.185 -0.2096 0.0201 -0.6068 37135TIP3 H167979 8.497 5.461 2.266 2.1268 -1.7068 -0.7306 37135TIP3 H267980 8.578 5.577 2.212 1.1800 -1.0024 -0.6593 37136TIP3 OH267981 7.589 10.664 13.273 0.4852 1.0346 -0.2612 37136TIP3 H167982 7.557 10.746 13.310 -1.1555 -0.0192 0.8216 37136TIP3 H267983 7.610 10.610 13.349 0.9576 0.2313 -0.9466 37137TIP3 OH267984 0.221 10.648 4.767 0.5562 0.0286 -0.1116 37137TIP3 H167985 0.149 10.676 4.823 1.8893 1.6948 0.8677 37137TIP3 H267986 0.266 10.581 4.818 -0.1503 -0.8534 -0.6297 37138TIP3 OH267987 8.908 0.905 2.674 -0.0255 -0.7472 -0.2482 37138TIP3 H167988 8.878 0.824 2.715 -2.6905 0.0764 -0.3471 37138TIP3 H267989 8.946 0.878 2.591 2.9741 -2.1909 1.4343 37139TIP3 OH267990 3.526 1.396 13.166 0.1316 0.6017 0.7238 37139TIP3 H167991 3.486 1.463 13.221 -0.2315 1.1220 -0.1500 37139TIP3 H267992 3.595 1.442 13.119 -1.8702 1.1002 -1.9369 37140TIP3 OH267993 2.767 5.865 2.417 -0.6762 0.3609 -0.3828 37140TIP3 H167994 2.854 5.824 2.414 -1.4613 -1.4118 0.0269 37140TIP3 H267995 2.766 5.924 2.342 0.9207 0.5148 -0.3217 37141TIP3 OH267996 1.678 11.359 1.022 -0.5540 -0.1374 -0.8764 37141TIP3 H167997 1.771 11.348 1.039 -0.6418 -0.9090 -0.8933 37141TIP3 H267998 1.674 11.420 0.948 -0.0683 -0.1185 -0.8868 37142TIP3 OH267999 4.590 8.844 2.428 0.3351 0.5341 0.3215 37142TIP3 H168000 4.563 8.767 2.478 0.0620 1.2087 1.2476 37142TIP3 H268001 4.554 8.831 2.341 0.8187 -0.6735 0.2818 37143TIP3 OH268002 11.336 4.205 4.854 0.2396 -0.1235 0.3228 37143TIP3 H168003 11.242 4.216 4.869 0.0003 0.1457 -1.2036 37143TIP3 H268004 11.343 4.122 4.806 0.9544 -0.9428 1.7884 37144TIP3 OH268005 4.400 6.450 4.365 0.0055 0.2765 0.3526 37144TIP3 H168006 4.307 6.449 4.389 0.1603 -0.8283 0.9995 37144TIP3 H268007 4.445 6.476 4.446 0.3476 -0.7003 0.4922 37145TIP3 OH268008 4.974 1.126 0.127 -0.0691 -0.1329 0.0793 37145TIP3 H168009 5.054 1.085 0.095 -0.4708 -1.7990 1.0612 37145TIP3 H268010 4.932 1.163 0.049 1.5970 0.7093 -0.4505 37146TIP3 OH268011 11.538 2.633 13.028 -0.3356 -0.6020 0.2113 37146TIP3 H168012 11.561 2.585 12.948 3.5408 0.7176 0.3304 37146TIP3 H268013 11.622 2.652 13.069 -2.1195 -0.1167 4.0193 37147TIP3 OH268014 5.936 7.560 4.156 0.4996 0.0459 0.3550 37147TIP3 H168015 5.903 7.596 4.073 1.6906 1.7959 0.5916 37147TIP3 H268016 5.858 7.553 4.211 -0.1446 -0.1127 -0.5529 37148TIP3 OH268017 3.443 11.238 13.245 -0.3558 0.3528 0.6062 37148TIP3 H168018 3.474 11.215 13.332 -1.1100 0.4339 0.9029 37148TIP3 H268019 3.371 11.178 13.228 1.0464 -1.0451 -0.8107 37149TIP3 OH268020 9.029 3.216 4.466 0.2188 -0.1436 -0.4185 37149TIP3 H168021 9.108 3.252 4.506 0.6069 -1.7678 0.3835 37149TIP3 H268022 9.044 3.227 4.372 -0.4536 3.1893 -0.2603 37150TIP3 OH268023 11.592 2.802 3.903 0.9294 -0.0204 0.0219 37150TIP3 H168024 11.575 2.892 3.931 -2.0206 0.4159 -2.6714 37150TIP3 H268025 11.539 2.749 3.962 -0.2413 0.3535 -0.6683 37151TIP3 OH268026 4.608 3.190 10.474 -0.5844 -0.1871 0.2152 37151TIP3 H168027 4.664 3.137 10.417 -2.2315 0.3385 -2.0331 37151TIP3 H268028 4.522 3.149 10.468 -0.6786 -0.6922 3.2027 37152TIP3 OH268029 7.614 1.632 3.434 0.1287 0.3423 -0.8586 37152TIP3 H168030 7.578 1.547 3.461 -0.0763 0.4959 -0.6413 37152TIP3 H268031 7.694 1.611 3.387 -0.3852 -0.0287 -1.5958 37153TIP3 OH268032 0.918 3.048 0.154 0.5124 0.2890 0.7747 37153TIP3 H168033 0.972 2.992 0.099 0.9742 1.6560 -0.2184 37153TIP3 H268034 0.971 3.065 0.231 -1.0246 -3.5947 2.9883 37154TIP3 OH268035 3.075 2.737 1.657 0.3415 -0.1301 -0.4671 37154TIP3 H168036 3.095 2.830 1.644 0.4391 0.0735 0.9053 37154TIP3 H268037 3.066 2.728 1.752 -0.8696 -1.2896 -0.6563 37155TIP3 OH268038 4.402 11.376 1.023 -0.0593 -0.6587 -0.7773 37155TIP3 H168039 4.494 11.365 1.000 -0.3494 0.3328 -2.5423 37155TIP3 H268040 4.403 11.433 1.100 0.9133 -3.6717 1.6455 37156TIP3 OH268041 1.938 6.791 4.410 0.1662 0.0390 -0.2974 37156TIP3 H168042 1.871 6.760 4.470 3.0063 0.2387 3.2827 37156TIP3 H268043 1.968 6.713 4.365 -0.3168 -0.5566 0.3967 37157TIP3 OH268044 8.335 2.535 0.188 0.1674 0.6816 -0.1825 37157TIP3 H168045 8.363 2.452 0.148 -0.2332 0.2440 0.4378 37157TIP3 H268046 8.362 2.528 0.279 0.4474 1.3889 -0.2088 37158TIP3 OH268047 10.761 10.339 2.974 -0.1642 0.0878 0.5782 37158TIP3 H168048 10.675 10.375 2.952 0.6105 2.7133 1.5189 37158TIP3 H268049 10.744 10.279 3.046 -1.1700 0.8419 0.9895 37159TIP3 OH268050 10.668 6.504 1.184 0.8135 -0.4649 -0.0289 37159TIP3 H168051 10.728 6.510 1.109 0.2708 -1.5443 -0.5629 37159TIP3 H268052 10.724 6.524 1.260 1.4533 0.2677 -0.6671 37160TIP3 OH268053 9.355 2.367 4.640 0.2058 0.5184 0.4386 37160TIP3 H168054 9.410 2.365 4.718 1.2289 -2.1988 -0.2477 37160TIP3 H268055 9.265 2.375 4.674 0.4953 -1.9463 2.0662 37161TIP3 OH268056 4.824 3.699 0.152 -0.0042 -0.0904 -0.2913 37161TIP3 H168057 4.778 3.630 0.201 -1.0421 0.3623 -0.5844 37161TIP3 H268058 4.871 3.652 0.083 0.9030 -0.6696 0.6888 37162TIP3 OH268059 11.383 11.509 3.440 0.3669 -0.7112 0.1331 37162TIP3 H168060 11.437 11.514 3.361 -0.2792 -1.1325 -0.3445 37162TIP3 H268061 11.316 11.576 3.428 -0.1349 -1.2253 -0.0000 37163TIP3 OH268062 6.121 1.072 4.804 0.3108 0.2956 0.0762 37163TIP3 H168063 6.135 1.072 4.899 -0.9164 3.4079 0.3733 37163TIP3 H268064 6.061 0.999 4.789 1.3873 -0.9436 1.4894 37164TIP3 OH268065 10.185 10.203 3.769 -0.2626 -0.0634 0.1562 37164TIP3 H168066 10.173 10.217 3.675 0.5211 1.9969 0.3102 37164TIP3 H268067 10.202 10.110 3.778 -2.6015 -0.7475 -1.4689 37165TIP3 OH268068 0.821 4.499 4.041 0.6255 0.7236 0.3124 37165TIP3 H168069 0.916 4.495 4.052 0.6183 1.4990 0.7488 37165TIP3 H268070 0.806 4.480 3.948 1.2660 1.2555 0.0925 37166TIP3 OH268071 1.986 10.195 4.353 0.4617 0.4665 0.3141 37166TIP3 H168072 2.049 10.146 4.406 -0.5178 0.4956 1.5522 37166TIP3 H268073 2.017 10.285 4.357 0.6377 0.4010 0.4943 37167TIP3 OH268074 11.405 0.934 3.702 0.0471 -0.0220 -0.3143 37167TIP3 H168075 11.488 0.911 3.743 -0.2475 -0.4415 0.0491 37167TIP3 H268076 11.371 1.007 3.755 0.2752 0.2868 -0.5853 37168TIP3 OH268077 1.949 2.436 1.485 -0.8092 0.1498 0.3668 37168TIP3 H168078 1.953 2.526 1.453 0.2703 -0.5160 -1.5959 37168TIP3 H268079 1.970 2.442 1.578 0.5192 1.8126 0.0178 37169TIP3 OH268080 5.417 3.432 3.571 0.2959 -0.7963 0.1641 37169TIP3 H168081 5.357 3.497 3.536 3.0300 1.2665 -1.0459 37169TIP3 H268082 5.397 3.428 3.665 0.7835 2.8294 0.5535 37170TIP3 OH268083 6.414 0.744 9.534 0.3684 -0.2892 -0.0730 37170TIP3 H168084 6.350 0.789 9.480 0.1699 -0.6576 -0.1508 37170TIP3 H268085 6.496 0.750 9.485 0.3072 -0.1607 -0.1605 37171TIP3 OH268086 11.271 7.651 4.928 0.2810 0.2148 -0.1479 37171TIP3 H168087 11.365 7.652 4.950 -0.0643 -2.4123 1.8781 37171TIP3 H268088 11.237 7.572 4.970 -2.9781 1.3312 -0.4139 37172TIP3 OH268089 10.555 4.265 12.044 -0.4501 -0.7726 0.3718 37172TIP3 H168090 10.484 4.326 12.063 0.5483 0.1100 1.3913 37172TIP3 H268091 10.608 4.309 11.978 0.9218 0.0261 1.9461 37173TIP3 OH268092 9.861 4.665 0.369 -0.2196 -0.0707 -0.5064 37173TIP3 H168093 9.949 4.699 0.385 0.1152 -0.8477 -0.6592 37173TIP3 H268094 9.810 4.742 0.342 0.0655 0.6402 0.8645 37174TIP3 OH268095 11.180 1.819 12.603 0.0516 0.1771 0.1862 37174TIP3 H168096 11.149 1.908 12.586 -0.6097 -0.0432 0.1874 37174TIP3 H268097 11.246 1.803 12.536 -0.8802 0.1504 -0.7544 37175TIP3 OH268098 10.529 8.052 10.396 0.1798 -0.0816 -0.0491 37175TIP3 H168099 10.518 8.010 10.310 0.1373 0.2861 -0.2263 37175TIP3 H268100 10.447 8.100 10.409 0.3606 0.2127 0.0047 37176TIP3 OH268101 5.736 10.386 1.460 -0.3208 0.5287 0.2620 37176TIP3 H168102 5.772 10.462 1.415 -1.6359 0.3503 -1.1801 37176TIP3 H268103 5.740 10.409 1.553 -0.4730 2.2562 -0.1244 37177TIP3 OH268104 3.450 0.066 1.528 0.4425 -0.1138 -0.1017 37177TIP3 H168105 3.462 0.025 1.442 -1.9445 -4.1694 1.2086 37177TIP3 H268106 3.539 0.085 1.558 1.6058 -2.1755 -1.9749 37178TIP3 OH268107 1.263 2.316 9.980 -0.0481 -0.0689 -0.1239 37178TIP3 H168108 1.281 2.402 10.017 0.8278 -0.4796 0.4355 37178TIP3 H268109 1.189 2.330 9.921 0.6001 1.2355 -0.6739 37179TIP3 OH268110 9.304 3.270 2.984 -0.1891 -0.3130 -0.1908 37179TIP3 H168111 9.358 3.308 3.053 -0.5633 2.2033 -1.1612 37179TIP3 H268112 9.364 3.256 2.911 -0.4761 0.9392 -0.7052 37180TIP3 OH268113 2.088 9.852 3.632 -0.0537 -0.1632 -0.1564 37180TIP3 H168114 2.056 9.771 3.592 -0.8599 0.0644 0.0056 37180TIP3 H268115 2.069 9.842 3.725 1.0645 -0.3410 0.0671 37181TIP3 OH268116 10.709 9.373 11.690 0.0484 -0.1249 0.0574 37181TIP3 H168117 10.707 9.345 11.782 -1.6066 -0.5440 -0.0717 37181TIP3 H268118 10.769 9.448 11.689 0.5470 -0.4786 1.3614 37182TIP3 OH268119 7.589 9.602 3.209 -0.1342 -0.1256 -0.2310 37182TIP3 H168120 7.591 9.516 3.251 0.1428 0.0031 0.0206 37182TIP3 H268121 7.530 9.654 3.264 0.7915 0.2570 0.4227 37183TIP3 OH268122 6.254 1.006 1.522 -0.0420 0.0979 0.2941 37183TIP3 H168123 6.298 0.937 1.472 1.0255 1.0155 -0.0601 37183TIP3 H268124 6.162 1.001 1.494 0.3732 0.0110 -1.1167 37184TIP3 OH268125 0.138 1.980 3.601 -0.0311 0.2476 0.2071 37184TIP3 H168126 0.061 1.924 3.589 0.2581 -0.4103 1.3076 37184TIP3 H268127 0.157 2.014 3.513 -0.8733 -0.5087 -0.2837 37185TIP3 OH268128 0.038 5.696 0.987 0.2559 0.6913 -0.8179 37185TIP3 H168129 0.086 5.613 0.987 1.3653 1.3002 -1.6466 37185TIP3 H268130 -0.006 5.698 0.902 -1.3660 0.1025 -0.0350 37186TIP3 OH268131 9.762 10.595 0.934 0.2557 -0.0052 0.2937 37186TIP3 H168132 9.753 10.682 0.893 -0.3622 0.4878 1.4189 37186TIP3 H268133 9.762 10.613 1.028 -1.5086 -1.3533 0.6042 37187TIP3 OH268134 0.547 9.789 4.671 -0.4252 0.2916 -0.6691 37187TIP3 H168135 0.471 9.795 4.728 -0.4569 1.3153 -0.8062 37187TIP3 H268136 0.598 9.716 4.706 -0.2595 1.1257 0.8934 37188TIP3 OH268137 4.953 2.683 2.180 -0.0593 -0.1415 -0.5970 37188TIP3 H168138 4.987 2.727 2.102 0.6146 -0.1319 -0.3014 37188TIP3 H268139 4.981 2.738 2.253 -1.7673 0.5288 -0.4147 37189TIP3 OH268140 11.271 10.403 4.540 -0.6888 -0.5234 -0.0155 37189TIP3 H168141 11.344 10.464 4.547 0.2826 -1.6524 -0.0312 37189TIP3 H268142 11.271 10.356 4.623 -1.4444 -0.4969 0.0070 37190TIP3 OH268143 4.345 7.424 1.477 0.1370 0.1001 -0.2718 37190TIP3 H168144 4.281 7.359 1.447 1.0199 -0.7837 -0.2864 37190TIP3 H268145 4.299 7.507 1.469 -1.7902 -0.6730 1.8161 37191TIP3 OH268146 0.704 2.042 11.913 -0.1798 -0.1460 -0.7002 37191TIP3 H168147 0.783 1.997 11.945 -0.1598 0.9853 0.9476 37191TIP3 H268148 0.722 2.056 11.820 0.9464 -1.1491 -0.6723 37192TIP3 OH268149 6.104 6.929 12.437 0.5264 -0.6254 -0.2596 37192TIP3 H168150 6.181 6.984 12.424 0.5364 -0.7766 -0.8990 37192TIP3 H268151 6.035 6.989 12.464 0.7516 -0.4246 -0.1273 37193TIP3 OH268152 3.124 4.719 4.357 0.0401 0.3894 0.2174 37193TIP3 H168153 3.098 4.811 4.354 1.4436 0.9593 2.4736 37193TIP3 H268154 3.042 4.670 4.355 -0.9789 1.8693 2.1513 37194TIP3 OH268155 9.842 8.334 4.301 -0.3003 0.5539 -0.2587 37194TIP3 H168156 9.811 8.425 4.303 2.1335 1.4759 0.6188 37194TIP3 H268157 9.937 8.342 4.290 0.6916 -1.5829 4.3426 37195TIP3 OH268158 4.433 2.513 11.316 -0.5120 0.0362 0.2601 37195TIP3 H168159 4.367 2.477 11.375 -0.8529 0.1543 -0.0457 37195TIP3 H268160 4.416 2.607 11.316 -1.1698 -0.0683 -0.8166 37196TIP3 OH268161 9.641 3.492 2.701 -0.6212 -0.0214 -0.2696 37196TIP3 H168162 9.724 3.532 2.726 -0.8378 0.5524 -0.4450 37196TIP3 H268163 9.666 3.406 2.665 -0.2518 -0.5476 1.1829 37197TIP3 OH268164 11.585 0.935 3.247 0.0218 -0.6093 0.0004 37197TIP3 H168165 11.679 0.947 3.231 0.1034 0.4256 1.0981 37197TIP3 H268166 11.562 0.856 3.198 1.1508 -0.0792 -1.4351 37198TIP3 OH268167 8.965 10.936 2.780 0.1429 0.6784 -0.0922 37198TIP3 H168168 8.932 11.024 2.762 0.0503 1.1130 2.0264 37198TIP3 H268169 8.943 10.920 2.872 2.5628 -0.4871 0.3582 37199TIP3 OH268170 7.547 2.043 0.436 -0.5396 0.4173 -0.4365 37199TIP3 H168171 7.551 2.012 0.526 2.7508 0.4467 -0.4278 37199TIP3 H268172 7.466 2.007 0.401 -1.4234 -0.3937 2.2224 37200TIP3 OH268173 6.129 3.890 0.244 -0.3070 0.1061 -0.0784 37200TIP3 H168174 6.095 3.819 0.189 -1.9696 0.5547 0.3242 37200TIP3 H268175 6.062 3.905 0.309 -0.2710 2.4289 -0.4841 37201TIP3 OH268176 8.321 10.553 2.988 -0.4462 0.1497 0.4719 37201TIP3 H168177 8.405 10.589 2.960 0.3432 0.7340 3.2893 37201TIP3 H268178 8.258 10.622 2.971 -0.2841 -0.0497 -1.0633 37202TIP3 OH268179 11.266 3.432 4.363 -0.2481 0.1547 -0.6892 37202TIP3 H168180 11.281 3.516 4.320 -0.1476 0.3852 -0.2110 37202TIP3 H268181 11.188 3.445 4.416 0.4247 0.3093 0.2962 37203TIP3 OH268182 1.057 6.815 1.095 -0.0373 0.2787 -0.1691 37203TIP3 H168183 0.970 6.821 1.055 -0.4530 -0.2553 0.6241 37203TIP3 H268184 1.054 6.877 1.168 -0.4212 -1.0998 1.0191 37204TIP3 OH268185 2.008 0.835 10.317 0.3321 0.3476 -0.6599 37204TIP3 H168186 2.039 0.888 10.390 -1.6850 -1.0374 1.3547 37204TIP3 H268187 1.923 0.872 10.294 1.0018 0.8635 -2.4969 37205TIP3 OH268188 1.695 4.739 3.262 -0.3208 0.6067 0.3261 37205TIP3 H168189 1.628 4.747 3.330 0.1982 -0.1544 0.9491 37205TIP3 H268190 1.650 4.697 3.189 -0.5121 0.0524 0.7578 37206TIP3 OH268191 1.914 4.275 4.111 1.1605 0.0546 -0.3281 37206TIP3 H168192 1.927 4.238 4.023 -0.6927 0.3320 -0.7484 37206TIP3 H268193 1.924 4.200 4.169 0.1212 -0.6176 -0.9739 37207TIP3 OH268194 5.389 0.951 2.975 -0.0045 0.3098 -0.3414 37207TIP3 H168195 5.473 0.964 3.019 0.0950 0.3881 -0.5533 37207TIP3 H268196 5.411 0.944 2.882 -0.0023 -1.8270 -0.2103 37208TIP3 OH268197 9.467 1.352 1.972 -0.2141 0.0336 0.2858 37208TIP3 H168198 9.429 1.400 2.045 0.0583 0.5383 0.1000 37208TIP3 H268199 9.423 1.388 1.894 0.4284 0.4258 0.0941 37209TIP3 OH268200 4.829 4.256 1.225 -0.0738 0.4646 -1.0436 37209TIP3 H168201 4.924 4.244 1.223 0.0224 1.2768 -2.3348 37209TIP3 H268202 4.796 4.176 1.267 1.0643 -0.6369 -2.1574 37210TIP3 OH268203 8.117 6.053 2.619 0.4738 0.5215 -0.1506 37210TIP3 H168204 8.182 5.990 2.650 0.3905 -0.1327 -1.2535 37210TIP3 H268205 8.115 6.120 2.687 1.1577 -0.2439 0.6582 37211TIP3 OH268206 9.774 10.792 2.517 -0.1992 -0.2042 0.1308 37211TIP3 H168207 9.765 10.886 2.503 1.6210 -0.0633 -0.2954 37211TIP3 H268208 9.759 10.753 2.430 1.7327 -0.0589 -0.3127 37212TIP3 OH268209 1.843 5.361 12.403 -0.1221 0.1295 -0.6543 37212TIP3 H168210 1.902 5.394 12.471 -0.7802 1.4213 -0.6790 37212TIP3 H268211 1.808 5.440 12.361 0.0400 -0.6417 -2.3034 37213TIP3 OH268212 1.813 3.098 4.996 -0.2639 0.1413 0.4028 37213TIP3 H168213 1.871 3.022 5.005 0.2657 0.5258 0.2766 37213TIP3 H268214 1.767 3.102 5.080 -0.4606 -0.4535 0.3251 37214TIP3 OH268215 2.173 10.512 2.495 0.1025 0.6414 -0.5064 37214TIP3 H168216 2.240 10.575 2.467 0.4446 0.3712 -0.3082 37214TIP3 H268217 2.214 10.426 2.483 -1.1017 0.3168 -2.7914 37215TIP3 OH268218 8.168 11.155 3.303 0.4340 -0.4990 -0.1539 37215TIP3 H168219 8.253 11.171 3.343 0.7881 1.6388 -1.5784 37215TIP3 H268220 8.187 11.096 3.229 0.6946 0.0258 -0.5070 37216TIP3 OH268221 10.955 3.788 4.301 -0.2507 -0.7509 -0.8460 37216TIP3 H168222 11.000 3.715 4.259 0.7149 -0.4189 -0.4197 37216TIP3 H268223 11.015 3.862 4.291 -0.5991 -0.3523 -0.0676 37217TIP3 OH268224 0.467 3.052 12.090 -0.0729 -0.7312 0.2151 37217TIP3 H168225 0.475 3.025 12.181 -0.0511 -1.4771 0.0019 37217TIP3 H268226 0.555 3.078 12.064 0.0236 -0.9995 0.2660 37218TIP3 OH268227 2.364 2.875 2.389 0.4258 -0.5331 0.0521 37218TIP3 H168228 2.418 2.858 2.466 0.8121 -1.9348 -0.4981 37218TIP3 H268229 2.283 2.913 2.424 0.9626 -0.3085 1.0619 37219TIP3 OH268230 10.133 8.416 12.019 -0.0176 -0.0392 -0.2630 37219TIP3 H168231 10.203 8.458 11.969 0.0518 1.0263 0.6910 37219TIP3 H268232 10.149 8.322 12.008 0.6484 0.1776 -1.3036 37220TIP3 OH268233 7.253 1.409 12.831 -0.2536 -0.5499 0.1206 37220TIP3 H168234 7.270 1.412 12.737 -0.8770 -0.4057 0.0096 37220TIP3 H268235 7.205 1.327 12.844 -0.7463 -0.2487 0.2160 37221TIP3 OH268236 1.388 6.873 4.496 -0.0709 0.1888 0.3329 37221TIP3 H168237 1.412 6.949 4.549 1.6584 0.0813 -0.2459 37221TIP3 H268238 1.445 6.803 4.527 0.3755 -0.0990 -1.0924 37222TIP3 OH268239 1.603 0.943 5.130 0.0202 0.1001 -0.5476 37222TIP3 H168240 1.657 0.881 5.179 -0.2227 -0.7620 -1.3543 37222TIP3 H268241 1.665 0.991 5.075 0.3009 1.1055 0.6129 37223TIP3 OH268242 3.488 0.286 2.909 0.2928 -0.2515 0.6924 37223TIP3 H168243 3.565 0.339 2.933 1.1009 -1.8996 1.9296 37223TIP3 H268244 3.505 0.261 2.818 2.3336 -2.2790 1.5309 37224TIP3 OH268245 7.767 8.873 3.867 -0.1591 0.0289 -0.3158 37224TIP3 H168246 7.706 8.882 3.794 -0.8235 -0.1014 0.2119 37224TIP3 H268247 7.727 8.923 3.938 0.0453 -0.5475 0.2182 37225TIP3 OH268248 2.181 9.976 5.080 0.4495 -0.2702 -0.2640 37225TIP3 H168249 2.184 9.898 5.136 -1.4733 0.3031 0.7543 37225TIP3 H268250 2.272 9.996 5.061 1.0214 -2.1822 0.2913 37226TIP3 OH268251 7.019 9.074 3.708 -0.1367 -0.0669 0.2908 37226TIP3 H168252 6.939 9.022 3.710 -0.4187 0.3768 0.6653 37226TIP3 H268253 6.996 9.156 3.751 0.3019 0.3785 -0.3078 37227TIP3 OH268254 6.990 7.253 1.186 0.4719 -0.2107 -0.1507 37227TIP3 H168255 6.993 7.331 1.131 1.6643 -0.3651 -0.3227 37227TIP3 H268256 7.057 7.195 1.150 1.2308 -0.3531 1.4060 37228TIP3 OH268257 10.975 4.648 3.096 0.8046 0.4796 -0.2587 37228TIP3 H168258 11.059 4.603 3.106 0.9198 0.5195 -0.9873 37228TIP3 H268259 10.939 4.613 3.014 -0.8955 -1.1579 1.0832 37229TIP3 OH268260 3.220 0.021 3.728 0.2252 -1.0359 0.6132 37229TIP3 H168261 3.135 0.014 3.686 -0.1554 1.5983 0.7592 37229TIP3 H268262 3.201 0.044 3.819 1.0695 -1.0051 0.7965 37230TIP3 OH268263 0.160 0.627 4.901 0.0382 0.5246 -0.1175 37230TIP3 H168264 0.142 0.721 4.889 0.6424 0.6083 -0.3622 37230TIP3 H268265 0.209 0.602 4.823 -1.4092 -0.3497 -0.8031 37231TIP3 OH268266 0.530 1.173 1.823 0.5989 -0.8866 0.7462 37231TIP3 H168267 0.443 1.165 1.783 0.8089 -0.4824 0.2115 37231TIP3 H268268 0.550 1.084 1.853 -0.1207 -0.9275 1.1389 37232TIP3 OH268269 7.936 0.178 12.519 0.0696 -0.3448 0.3272 37232TIP3 H168270 7.858 0.125 12.503 -0.8665 0.7129 1.2989 37232TIP3 H268271 7.989 0.125 12.579 -0.7385 -0.2939 1.0941 37233TIP3 OH268272 2.934 0.346 2.195 0.6389 -0.2276 0.2235 37233TIP3 H168273 2.942 0.394 2.277 -0.1963 -0.7442 0.6141 37233TIP3 H268274 2.970 0.259 2.214 1.9898 0.1506 -0.4350 37234TIP3 OH268275 2.330 3.647 1.560 -0.7101 0.6171 -0.1751 37234TIP3 H168276 2.245 3.651 1.605 -2.3384 -0.2085 -2.9747 37234TIP3 H268277 2.363 3.560 1.579 -0.8885 0.6291 0.2070 37235TIP3 OH268278 0.066 9.190 12.817 -0.0872 0.0137 -0.0394 37235TIP3 H168279 0.124 9.119 12.844 -0.0530 -0.4663 -1.2904 37235TIP3 H268280 0.060 9.247 12.894 1.6034 -0.2019 0.2884 37236TIP3 OH268281 1.166 9.611 1.735 0.2963 -0.0346 -1.1290 37236TIP3 H168282 1.185 9.544 1.801 0.4545 0.5680 -0.5529 37236TIP3 H268283 1.070 9.613 1.732 0.1959 1.5942 0.8545 37237TIP3 OH268284 7.512 2.919 4.612 -0.3656 -0.4279 0.8020 37237TIP3 H168285 7.602 2.939 4.585 -0.3717 0.2015 1.2335 37237TIP3 H268286 7.494 2.834 4.571 -0.8660 1.0607 -2.4202 37238TIP3 OH268287 10.373 10.809 4.945 0.5069 -0.5194 0.0003 37238TIP3 H168288 10.431 10.881 4.919 1.6555 -0.8909 1.4076 37238TIP3 H268289 10.309 10.851 5.002 -0.6661 -0.1071 -1.5606 37239TIP3 OH268290 11.242 11.436 9.566 -0.2472 -0.2487 -0.4532 37239TIP3 H168291 11.330 11.398 9.563 -0.1342 -0.4013 2.0835 37239TIP3 H268292 11.247 11.514 9.510 0.8502 -1.4052 -2.0430 37240TIP3 OH268293 3.718 4.848 11.294 0.1655 -0.2936 0.6285 37240TIP3 H168294 3.773 4.774 11.319 0.4528 0.0341 0.9921 37240TIP3 H268295 3.641 4.809 11.253 0.7154 -0.7581 0.0242 37241TIP3 OH268296 4.727 3.550 4.516 0.6220 -0.0674 0.0440 37241TIP3 H168297 4.796 3.573 4.578 -0.5053 1.9650 0.6468 37241TIP3 H268298 4.665 3.498 4.566 -0.0695 1.2091 0.5781 37242TIP3 OH268299 0.340 9.799 1.177 -0.2140 0.1585 -0.3051 37242TIP3 H168300 0.309 9.890 1.175 -1.1159 -0.1484 -0.5258 37242TIP3 H268301 0.344 9.773 1.085 -1.1166 -0.4078 -0.1939 37243TIP3 OH268302 10.825 0.078 4.364 -0.2869 0.1496 0.7681 37243TIP3 H168303 10.812 0.077 4.269 2.0996 -3.1886 0.2928 37243TIP3 H268304 10.802 0.167 4.391 -4.2893 0.3415 -2.3641 37244TIP3 OH268305 0.988 8.844 12.575 -0.2909 -0.3735 0.2717 37244TIP3 H168306 1.031 8.922 12.609 1.4749 -1.2142 0.0705 37244TIP3 H268307 0.982 8.859 12.481 1.4928 -1.0898 0.0019 37245TIP3 OH268308 0.625 4.390 4.202 -0.6994 0.1925 0.3867 37245TIP3 H168309 0.665 4.351 4.281 0.9797 -1.2858 -1.0870 37245TIP3 H268310 0.700 4.420 4.151 -1.8351 2.4635 -0.0438 37246TIP3 OH268311 1.571 11.465 1.941 0.1796 -0.0586 0.0186 37246TIP3 H168312 1.598 11.553 1.917 -2.2560 0.4233 -1.3082 37246TIP3 H268313 1.533 11.428 1.861 2.2352 -2.8554 0.1621 37247TIP3 OH268314 2.180 5.406 9.912 0.5274 0.4194 -0.5065 37247TIP3 H168315 2.096 5.364 9.926 0.0882 0.7268 -2.0147 37247TIP3 H268316 2.244 5.335 9.916 -0.2004 -0.4712 -3.0505 37248TIP3 OH268317 7.887 6.094 0.886 -0.8720 -0.6703 0.0673 37248TIP3 H168318 7.803 6.112 0.842 -1.1940 -2.1321 0.0061 37248TIP3 H268319 7.862 6.040 0.962 -0.1180 0.1462 0.9102 37249TIP3 OH268320 10.351 7.502 2.339 0.1923 0.0835 0.0080 37249TIP3 H168321 10.326 7.435 2.276 -0.3828 0.0509 0.2600 37249TIP3 H268322 10.437 7.474 2.371 -0.0933 -0.6103 0.2010 37250TIP3 OH268323 1.462 5.822 0.368 -0.4725 -0.2723 -0.2875 37250TIP3 H168324 1.474 5.776 0.451 -2.3365 0.6470 0.5518 37250TIP3 H268325 1.367 5.828 0.358 -0.3033 2.6285 -0.7870 37251TIP3 OH268326 4.435 5.547 2.087 -0.3618 -0.3126 0.4445 37251TIP3 H168327 4.497 5.516 2.152 -0.4507 -2.2957 -0.3543 37251TIP3 H268328 4.479 5.620 2.044 1.7487 -2.0865 -0.5605 37252TIP3 OH268329 6.686 10.554 0.488 -0.7541 -0.1533 0.3441 37252TIP3 H168330 6.747 10.584 0.556 -0.5791 -0.1040 0.1657 37252TIP3 H268331 6.605 10.600 0.507 -0.5432 0.2927 0.1882 37253TIP3 OH268332 11.217 5.754 3.294 -0.3122 0.9241 0.3595 37253TIP3 H168333 11.178 5.807 3.363 -0.4042 -0.0970 1.1154 37253TIP3 H268334 11.157 5.680 3.284 -0.1091 0.8786 -0.5636 37254TIP3 OH268335 10.909 10.365 2.047 -0.3424 -0.6322 -0.3503 37254TIP3 H168336 10.989 10.386 1.999 0.0922 0.7360 0.8799 37254TIP3 H268337 10.936 10.298 2.110 -0.0755 0.0420 0.2640 37255TIP3 OH268338 9.608 2.709 1.646 0.2502 -0.0440 -0.4587 37255TIP3 H168339 9.543 2.643 1.670 -0.1451 0.8824 1.1892 37255TIP3 H268340 9.557 2.785 1.617 0.6297 0.2675 -0.3206 37256TIP3 OH268341 10.564 0.287 4.558 0.5720 0.4817 0.4227 37256TIP3 H168342 10.615 0.263 4.635 -0.7037 1.0571 1.4964 37256TIP3 H268343 10.479 0.246 4.572 0.8009 -0.8499 -1.5462 37257TIP3 OH268344 7.418 1.964 12.741 0.3777 0.2571 -0.0214 37257TIP3 H168345 7.419 1.873 12.771 -1.4085 -0.1716 -1.1178 37257TIP3 H268346 7.508 1.993 12.752 0.8785 -1.4651 0.8729 37258TIP3 OH268347 2.580 6.428 0.369 0.2016 0.0702 -0.1940 37258TIP3 H168348 2.585 6.352 0.427 0.3821 0.0598 -0.2202 37258TIP3 H268349 2.597 6.503 0.427 1.0061 0.0112 -0.3374 37259TIP3 OH268350 10.755 4.151 2.619 0.2011 0.0667 -0.6668 37259TIP3 H168351 10.681 4.092 2.604 0.5067 -0.4080 -0.3415 37259TIP3 H268352 10.832 4.095 2.608 0.4779 0.2374 0.3651 37260TIP3 OH268353 3.271 7.653 3.673 0.1024 0.1520 -0.3321 37260TIP3 H168354 3.269 7.575 3.728 0.0467 0.0572 -0.4682 37260TIP3 H268355 3.356 7.692 3.690 -0.3708 0.7834 0.7363 37261TIP3 OH268356 4.928 11.013 3.444 0.3581 -0.5175 0.1907 37261TIP3 H168357 4.979 10.969 3.376 0.8086 0.2280 0.0376 37261TIP3 H268358 4.892 11.090 3.400 0.5449 -0.0993 0.7607 37262TIP3 OH268359 4.296 5.107 4.478 -0.1716 0.0355 0.0530 37262TIP3 H168360 4.310 5.059 4.560 -1.8565 1.7985 1.5043 37262TIP3 H268361 4.375 5.161 4.469 -0.1275 0.1086 0.7506 37263TIP3 OH268362 1.725 2.860 1.481 0.2479 0.0404 0.7205 37263TIP3 H168363 1.644 2.901 1.451 1.6033 0.3291 -3.2426 37263TIP3 H268364 1.708 2.766 1.474 0.3750 0.0988 -0.8083 37264TIP3 OH268365 10.255 9.697 1.779 0.2154 -0.1685 -0.4853 37264TIP3 H168366 10.299 9.676 1.861 0.4082 0.8717 -0.3132 37264TIP3 H268367 10.320 9.747 1.729 -0.3183 0.2388 -0.7755 37265TIP3 OH268368 0.375 10.834 3.103 0.2358 0.3758 -0.0623 37265TIP3 H168369 0.284 10.822 3.131 -0.1532 -0.8981 -1.7514 37265TIP3 H268370 0.426 10.774 3.158 0.1793 1.5113 1.2914 37266TIP3 OH268371 1.626 2.905 3.331 0.0019 0.2746 -0.0302 37266TIP3 H168372 1.671 2.843 3.273 -4.3044 -1.8074 -1.5418 37266TIP3 H268373 1.625 2.861 3.416 -1.2058 -0.8421 -0.5907 37267TIP3 OH268374 0.525 5.172 2.377 -0.2947 0.1448 0.1143 37267TIP3 H168375 0.511 5.081 2.403 0.7481 0.3088 1.3733 37267TIP3 H268376 0.462 5.222 2.428 1.0010 0.3582 1.5945 37268TIP3 OH268377 10.672 2.221 5.303 -0.9514 -0.1381 -0.3737 37268TIP3 H168378 10.584 2.232 5.265 -0.8344 1.1389 -0.3063 37268TIP3 H268379 10.700 2.309 5.326 0.4317 -0.5068 -0.5356 37269TIP3 OH268380 11.269 3.636 10.931 0.2169 0.2346 -0.7839 37269TIP3 H168381 11.224 3.593 11.004 -0.4757 0.5453 -1.0182 37269TIP3 H268382 11.325 3.567 10.894 0.6640 0.1116 0.1077 37270TIP3 OH268383 9.677 1.601 3.845 0.6085 -0.3458 -0.4979 37270TIP3 H168384 9.694 1.695 3.849 0.1437 -0.2919 1.1152 37270TIP3 H268385 9.756 1.564 3.806 3.0412 0.2463 3.3354 37271TIP3 OH268386 5.374 5.231 13.366 0.3006 -0.7906 -0.2581 37271TIP3 H168387 5.367 5.317 13.408 0.4049 -0.5606 -0.6982 37271TIP3 H268388 5.289 5.189 13.381 -0.0523 -0.2750 -0.7487 37272TIP3 OH268389 9.729 1.765 2.579 -0.3575 -0.3040 -0.1990 37272TIP3 H168390 9.812 1.788 2.538 -1.1655 0.3273 -1.5722 37272TIP3 H268391 9.713 1.834 2.643 -0.2684 0.0941 -0.6022 37273TIP3 OH268392 6.661 6.247 9.770 -0.2939 -0.6118 0.2775 37273TIP3 H168393 6.694 6.197 9.696 -1.1167 -0.4166 -0.2268 37273TIP3 H268394 6.621 6.325 9.731 1.6277 0.8550 1.0841 37274TIP3 OH268395 2.525 3.749 3.350 -0.0123 -0.1644 -0.0455 37274TIP3 H168396 2.513 3.835 3.390 -0.0898 -0.3255 0.2845 37274TIP3 H268397 2.464 3.692 3.397 1.4369 -0.8325 1.1231 37275TIP3 OH268398 6.693 2.652 4.511 0.5684 -0.1353 -0.6048 37275TIP3 H168399 6.693 2.659 4.606 -0.9982 2.0712 -0.7056 37275TIP3 H268400 6.784 2.670 4.486 0.5715 1.3936 0.3941 37276TIP3 OH268401 8.939 6.869 2.236 0.6962 0.3348 0.2539 37276TIP3 H168402 8.920 6.794 2.179 0.3229 -0.1074 0.9388 37276TIP3 H268403 8.863 6.875 2.294 1.2330 0.5240 0.9649 37277TIP3 OH268404 9.824 5.642 3.377 0.9915 -0.2720 0.8122 37277TIP3 H168405 9.755 5.576 3.388 2.0347 -1.2265 1.8712 37277TIP3 H268406 9.905 5.597 3.403 2.0062 0.8736 -0.2227 37278TIP3 OH268407 1.584 5.754 1.145 0.0828 -0.4870 -0.1205 37278TIP3 H168408 1.564 5.795 1.229 0.3192 -1.7145 0.5566 37278TIP3 H268409 1.661 5.802 1.113 0.6069 -0.6563 0.8501 37279TIP3 OH268410 7.852 2.156 2.620 0.2449 -0.1655 0.1302 37279TIP3 H168411 7.871 2.117 2.705 1.1726 -1.5525 -0.6690 37279TIP3 H268412 7.771 2.114 2.592 -0.1072 0.3547 0.3541 37280TIP3 OH268413 8.414 9.215 1.190 0.3857 0.0052 0.4914 37280TIP3 H168414 8.473 9.228 1.116 -0.0626 0.0978 0.1482 37280TIP3 H268415 8.368 9.134 1.170 -0.8426 0.8118 -0.0909 37281TIP3 OH268416 1.846 2.850 12.116 0.2346 -0.4525 -0.0820 37281TIP3 H168417 1.754 2.833 12.134 0.2933 -0.9425 -0.2430 37281TIP3 H268418 1.889 2.765 12.125 0.7663 -0.1295 0.5498 37282TIP3 OH268419 11.534 9.583 12.314 -0.1917 -0.5086 0.0487 37282TIP3 H168420 11.502 9.496 12.336 -1.6650 0.2994 1.4101 37282TIP3 H268421 11.508 9.637 12.389 -1.7422 1.6282 -1.8860 37283TIP3 OH268422 4.697 7.644 0.600 0.2563 -0.0084 0.2762 37283TIP3 H168423 4.707 7.549 0.609 2.4079 -0.1301 -2.2047 37283TIP3 H268424 4.768 7.670 0.541 -0.5663 3.0941 0.4853 37284TIP3 OH268425 1.318 5.220 2.039 0.0327 0.5844 0.5482 37284TIP3 H168426 1.385 5.283 2.014 -0.4987 1.4853 1.3277 37284TIP3 H268427 1.235 5.263 2.017 -0.3662 0.5114 1.8149 37285TIP3 OH268428 8.123 7.263 0.842 -0.1372 -0.2088 -0.2608 37285TIP3 H168429 8.186 7.193 0.823 2.4604 1.8346 0.3266 37285TIP3 H268430 8.074 7.274 0.760 0.1684 -1.9019 -0.7161 37286TIP3 OH268431 9.324 0.994 1.418 -0.4400 -0.7410 -0.0396 37286TIP3 H168432 9.393 1.049 1.455 1.6343 -1.3014 -2.7262 37286TIP3 H268433 9.311 0.925 1.482 0.9596 -0.1958 0.8791 37287TIP3 OH268434 4.184 10.841 4.744 0.7363 -0.0566 -0.0679 37287TIP3 H168435 4.097 10.803 4.733 0.3896 0.5153 0.5985 37287TIP3 H268436 4.183 10.880 4.831 1.2766 0.9512 -0.4924 37288TIP3 OH268437 1.880 1.429 4.003 0.3479 0.4481 -0.3272 37288TIP3 H168438 1.812 1.472 4.054 -1.6894 -0.6240 -1.9836 37288TIP3 H268439 1.962 1.454 4.046 -0.9847 2.6279 1.1456 37289TIP3 OH268440 3.354 0.500 1.541 -0.4821 0.0930 0.2748 37289TIP3 H168441 3.309 0.527 1.621 -1.7974 0.1924 -0.4574 37289TIP3 H268442 3.410 0.574 1.518 0.5904 -0.2855 1.5543 37290TIP3 OH268443 8.702 3.458 12.198 0.7443 -0.0423 -0.4057 37290TIP3 H168444 8.607 3.455 12.208 0.7317 -0.6379 -0.6164 37290TIP3 H268445 8.730 3.531 12.252 -0.0071 1.4042 -1.8838 37291TIP3 OH268446 7.795 5.753 0.610 0.2298 0.1313 -0.3073 37291TIP3 H168447 7.768 5.771 0.700 -0.7663 -2.3944 -0.0183 37291TIP3 H268448 7.716 5.769 0.558 0.0689 -0.7847 -0.3658 37292TIP3 OH268449 5.930 3.384 13.495 -0.2684 0.6140 -0.4306 37292TIP3 H168450 5.839 3.375 13.466 -0.0758 -1.8595 -0.4735 37292TIP3 H268451 5.925 3.385 13.590 -0.3711 1.3751 -0.4342 37293TIP3 OH268452 0.233 0.620 11.160 0.2236 0.4235 0.2317 37293TIP3 H168453 0.312 0.640 11.210 1.1846 0.2067 -1.1764 37293TIP3 H268454 0.188 0.554 11.213 1.4122 -0.0949 0.6287 37294TIP3 OH268455 0.060 9.489 9.480 0.2614 0.1308 -0.1499 37294TIP3 H168456 0.154 9.507 9.484 0.3497 -0.5361 1.1534 37294TIP3 H268457 0.054 9.402 9.440 0.2222 0.0290 0.0759 37295TIP3 OH268458 8.156 10.074 1.468 0.8857 -0.0894 0.5964 37295TIP3 H168459 8.087 10.058 1.532 2.8539 -2.3991 2.3251 37295TIP3 H268460 8.181 9.987 1.437 1.8134 0.8129 -1.3894 37296TIP3 OH268461 10.635 10.987 3.540 -0.0435 0.2175 0.0945 37296TIP3 H168462 10.723 10.981 3.576 -1.0398 0.6575 2.8413 37296TIP3 H268463 10.648 11.012 3.448 2.6513 0.7099 0.5348 37297TIP3 OH268464 9.763 10.735 10.894 -0.3197 0.3833 0.1759 37297TIP3 H168465 9.793 10.747 10.804 -0.8074 0.1647 -0.0203 37297TIP3 H268466 9.720 10.818 10.916 -0.2696 0.4091 0.1779 37298TIP3 OH268467 8.263 4.526 12.847 -0.0522 0.0738 0.2208 37298TIP3 H168468 8.198 4.527 12.917 -2.2194 -0.4416 -1.6529 37298TIP3 H268469 8.290 4.617 12.837 -0.7339 0.3508 0.8376 37299TIP3 OH268470 1.111 2.397 2.055 -0.0156 -0.7251 -0.0918 37299TIP3 H168471 1.026 2.366 2.086 -0.4476 0.1014 -0.4041 37299TIP3 H268472 1.134 2.337 1.984 -1.1000 -0.0355 -1.0613 37300TIP3 OH268473 1.651 4.518 1.717 -0.0985 -0.1625 0.4444 37300TIP3 H168474 1.645 4.523 1.621 1.1407 1.7915 0.4130 37300TIP3 H268475 1.593 4.588 1.748 1.5525 1.0476 0.9668 37301TIP3 OH268476 8.803 6.817 0.485 -0.2992 -0.6336 0.2099 37301TIP3 H168477 8.721 6.865 0.473 1.0257 1.5891 -0.5470 37301TIP3 H268478 8.812 6.764 0.406 -0.0294 0.7268 -0.7048 37302TIP3 OH268479 2.126 5.048 4.187 -1.3016 0.7013 -0.0450 37302TIP3 H168480 2.035 5.076 4.186 -1.6703 -0.4659 -0.7439 37302TIP3 H268481 2.126 4.964 4.142 0.2892 1.1682 -0.9880 37303TIP3 OH268482 7.557 0.808 12.735 -0.2605 -0.4086 0.1611 37303TIP3 H168483 7.537 0.895 12.698 0.5417 -0.7518 -1.1505 37303TIP3 H268484 7.565 0.751 12.659 -0.9442 -1.6994 1.0146 37304TIP3 OH268485 3.490 8.406 10.041 -0.5092 -0.3259 -0.5631 37304TIP3 H168486 3.463 8.349 10.113 -1.7855 -1.3148 -1.7766 37304TIP3 H268487 3.531 8.346 9.978 2.1856 0.7527 0.0148 37305TIP3 OH268488 1.442 0.508 4.137 1.0559 0.4372 -0.3815 37305TIP3 H168489 1.393 0.522 4.219 0.5541 2.2249 -0.9292 37305TIP3 H268490 1.460 0.597 4.105 1.8936 -0.2245 -1.8348 37306TIP3 OH268491 0.271 3.354 2.509 -0.2481 -0.1342 0.0139 37306TIP3 H168492 0.279 3.263 2.538 -0.3209 -0.2133 -0.2160 37306TIP3 H268493 0.331 3.362 2.435 -0.9530 -0.2591 -0.5824 37307TIP3 OH268494 3.303 1.862 10.245 -0.4681 0.1948 0.2062 37307TIP3 H168495 3.262 1.939 10.283 -0.7936 0.3492 -0.4437 37307TIP3 H268496 3.284 1.792 10.308 0.0071 0.6796 0.8961 37308TIP3 OH268497 6.234 6.974 2.696 0.1157 0.3925 0.2386 37308TIP3 H168498 6.163 6.920 2.662 -0.9227 1.0876 1.2026 37308TIP3 H268499 6.288 6.914 2.748 0.1126 -0.0919 -0.3100 37309TIP3 OH268500 1.747 8.697 13.394 -0.2279 -0.0227 -0.0704 37309TIP3 H168501 1.667 8.677 13.345 0.6216 2.6572 -2.9029 37309TIP3 H268502 1.718 8.758 13.462 -0.8620 -0.5803 0.1674 37310TIP3 OH268503 7.480 0.319 4.197 0.3342 0.5078 -0.4095 37310TIP3 H168504 7.450 0.288 4.111 -0.4738 1.1160 -0.3465 37310TIP3 H268505 7.401 0.342 4.244 0.6568 -1.0524 1.0064 37311TIP3 OH268506 11.097 10.493 1.405 -0.4573 0.1220 -0.5583 37311TIP3 H168507 11.111 10.489 1.311 -3.8510 1.3250 -1.2592 37311TIP3 H268508 11.176 10.454 1.443 -0.3346 -3.5608 -3.9573 37312TIP3 OH268509 7.902 2.229 3.218 -0.2176 0.3988 -0.2691 37312TIP3 H168510 7.846 2.152 3.227 -0.5674 0.6204 -0.5304 37312TIP3 H268511 7.848 2.302 3.249 0.2437 0.4961 0.3484 37313TIP3 OH268512 6.472 9.011 4.963 0.2518 -0.2224 0.1498 37313TIP3 H168513 6.428 9.064 5.030 1.1347 -0.0080 0.5741 37313TIP3 H268514 6.564 9.037 4.969 0.4118 -0.5525 -0.8280 37314TIP3 OH268515 0.713 8.281 2.426 0.3555 -0.5951 0.0501 37314TIP3 H168516 0.742 8.214 2.488 1.4781 -1.0136 -0.8945 37314TIP3 H268517 0.790 8.300 2.374 0.7609 3.0644 1.6601 37315TIP3 OH268518 3.060 10.356 11.719 -0.6783 0.2552 -0.1304 37315TIP3 H168519 3.089 10.417 11.787 -2.3875 1.0339 -0.0718 37315TIP3 H268520 3.022 10.283 11.767 -2.5634 1.1419 -0.2147 37316TIP3 OH268521 11.527 10.563 3.665 -0.6280 0.0376 -0.5983 37316TIP3 H168522 11.569 10.645 3.691 0.6503 -0.9032 0.4306 37316TIP3 H268523 11.545 10.503 3.737 1.7063 -2.2223 -2.8355 37317TIP3 OH268524 9.495 3.578 11.614 -0.4692 0.2656 0.2773 37317TIP3 H168525 9.511 3.492 11.577 2.0431 1.0264 -0.5833 37317TIP3 H268526 9.506 3.638 11.540 -0.8582 1.4295 1.1381 37318TIP3 OH268527 0.878 7.548 0.673 -0.8553 0.4283 -0.5475 37318TIP3 H168528 0.785 7.545 0.693 -0.7040 -1.2832 0.0432 37318TIP3 H268529 0.915 7.471 0.716 1.1362 1.9824 0.7288 37319TIP3 OH268530 9.504 5.032 3.865 -0.1365 0.3403 -0.4826 37319TIP3 H168531 9.528 5.098 3.929 2.0000 -2.1801 1.5418 37319TIP3 H268532 9.421 4.996 3.896 -0.2048 0.6122 -0.3532 37320TIP3 OH268533 4.208 10.054 1.768 0.1280 -0.2023 -0.1470 37320TIP3 H168534 4.153 10.126 1.799 1.1543 1.6814 -2.4196 37320TIP3 H268535 4.274 10.043 1.836 -1.0417 -0.2190 1.0278 37321TIP3 OH268536 3.936 5.086 4.486 -1.0177 0.3214 -0.2866 37321TIP3 H168537 3.977 5.065 4.570 -0.2690 -0.1496 -0.7615 37321TIP3 H268538 4.009 5.099 4.426 -1.5146 1.9167 -0.5952 37322TIP3 OH268539 1.812 0.873 3.296 0.1090 -0.1628 -0.1177 37322TIP3 H168540 1.774 0.942 3.242 -1.6615 -1.0865 -0.1195 37322TIP3 H268541 1.905 0.895 3.301 0.0026 0.9399 -2.0147 37323TIP3 OH268542 1.096 8.253 4.894 -0.6717 -0.0700 0.2446 37323TIP3 H168543 1.153 8.330 4.896 -1.1534 0.2839 1.9758 37323TIP3 H268544 1.133 8.198 4.824 0.3460 1.2150 -0.2754 37324TIP3 OH268545 9.417 6.342 1.022 0.0606 0.2171 -0.0437 37324TIP3 H168546 9.449 6.271 0.965 -1.6491 -1.6279 1.1551 37324TIP3 H268547 9.464 6.328 1.105 -1.6934 -0.8347 0.8412 37325TIP3 OH268548 8.635 1.135 13.034 -0.0617 0.3239 0.1947 37325TIP3 H168549 8.723 1.121 13.001 0.5530 0.5450 1.6548 37325TIP3 H268550 8.601 1.209 12.984 0.1167 -0.5119 -1.1936 37326TIP3 OH268551 10.491 1.415 0.416 0.2757 0.4299 0.3241 37326TIP3 H168552 10.480 1.385 0.506 -0.7069 -1.1704 -0.2897 37326TIP3 H268553 10.511 1.336 0.366 1.1546 1.3355 -0.8323 37327TIP3 OH268554 8.502 2.279 11.537 -0.2788 0.0816 -0.3521 37327TIP3 H168555 8.568 2.324 11.590 -0.0654 0.4138 -0.8928 37327TIP3 H268556 8.481 2.200 11.587 -0.5088 0.6748 0.5195 37328TIP3 OH268557 5.506 8.661 13.560 -0.6142 -0.1895 -0.3330 37328TIP3 H168558 5.544 8.746 13.541 -1.9427 0.3393 -0.8087 37328TIP3 H268559 5.490 8.661 13.654 -1.4846 0.5056 -0.4609 37329TIP3 OH268560 1.188 5.201 12.273 0.6025 -0.0274 0.4162 37329TIP3 H168561 1.255 5.235 12.214 -0.6180 1.6708 -0.0596 37329TIP3 H268562 1.234 5.190 12.357 1.6582 0.3403 -0.0884 37330TIP3 OH268563 2.686 1.298 4.764 0.2800 -0.2260 0.2453 37330TIP3 H168564 2.602 1.280 4.806 -0.8209 2.2668 -0.7555 37330TIP3 H268565 2.724 1.369 4.816 0.5413 0.4582 -0.8608 37331TIP3 OH268566 1.350 10.224 3.851 0.7822 0.6685 -0.6010 37331TIP3 H168567 1.439 10.255 3.833 0.1648 1.8416 -1.7753 37331TIP3 H268568 1.316 10.197 3.766 -0.5417 1.7633 -0.4492 37332TIP3 OH268569 1.255 8.087 4.743 0.1128 -0.9377 0.3914 37332TIP3 H168570 1.190 8.037 4.695 -0.2845 -1.3607 1.3515 37332TIP3 H268571 1.336 8.075 4.693 -0.8504 1.1446 -1.9283 37333TIP3 OH268572 11.019 7.672 0.778 0.2251 0.0015 -0.9386 37333TIP3 H168573 10.997 7.757 0.739 -0.1094 -1.0318 -3.2037 37333TIP3 H268574 10.935 7.634 0.803 0.1922 -0.3986 -1.6306 37334TIP3 OH268575 8.746 2.354 4.721 0.3436 -0.1160 -0.0195 37334TIP3 H168576 8.750 2.374 4.628 1.3325 0.6246 0.1642 37334TIP3 H268577 8.659 2.316 4.734 -0.1966 0.7132 -1.0515 37335TIP3 OH268578 9.423 8.147 3.453 -0.0033 0.1845 -0.2389 37335TIP3 H168579 9.437 8.096 3.373 -1.8602 0.0682 -0.5531 37335TIP3 H268580 9.339 8.192 3.438 -0.6268 -0.1947 1.8072 37336TIP3 OH268581 11.376 3.744 4.925 -0.2833 0.7347 -0.1868 37336TIP3 H168582 11.306 3.686 4.896 -0.2999 0.4315 0.4514 37336TIP3 H268583 11.423 3.766 4.845 -1.6107 1.6364 -0.7664 37337TIP3 OH268584 10.622 11.605 5.134 -0.3721 -0.1999 0.3609 37337TIP3 H168585 10.708 11.645 5.119 -0.1218 -0.9608 -0.2882 37337TIP3 H268586 10.598 11.567 5.050 -1.3701 0.0253 0.5308 37338TIP3 OH268587 5.568 1.847 2.109 0.1729 -0.3321 -0.2181 37338TIP3 H168588 5.620 1.926 2.117 2.1906 -1.7544 1.6856 37338TIP3 H268589 5.478 1.879 2.096 1.0597 2.1984 -0.6943 37339TIP3 OH268590 3.860 0.220 2.866 -0.1689 -0.2259 0.3731 37339TIP3 H168591 3.864 0.273 2.786 0.8227 0.6951 1.0020 37339TIP3 H268592 3.832 0.134 2.836 -0.6082 0.3221 -0.8533 37340TIP3 OH268593 1.227 4.571 3.623 0.1837 0.2710 -0.4218 37340TIP3 H168594 1.306 4.618 3.600 0.4959 -0.7472 -1.5999 37340TIP3 H268595 1.258 4.491 3.666 -0.1350 -0.4371 -1.4589 37341TIP3 OH268596 6.656 9.395 2.720 -0.2809 -0.1685 -0.3765 37341TIP3 H168597 6.610 9.476 2.699 -1.0438 -0.3935 0.3535 37341TIP3 H268598 6.628 9.334 2.652 -0.9990 -0.2705 -0.0040 37342TIP3 OH268599 1.022 3.892 9.317 -0.5459 -0.7585 0.0304 37342TIP3 H168600 1.032 3.924 9.227 0.6447 -0.4649 0.2460 37342TIP3 H268601 1.079 3.948 9.369 -1.0831 -1.0450 0.9549 37343TIP3 OH268602 7.309 3.178 13.367 -0.1109 -0.0409 -0.3496 37343TIP3 H168603 7.278 3.137 13.286 1.7831 0.3424 -1.3336 37343TIP3 H268604 7.315 3.106 13.430 -3.5756 -0.0289 0.1925 37344TIP3 OH268605 0.103 5.099 10.268 0.4808 0.7840 -0.2125 37344TIP3 H168606 0.044 5.078 10.195 3.6332 -0.8238 -2.5072 37344TIP3 H268607 0.153 5.175 10.238 1.5566 0.3462 0.4124 37345TIP3 OH268608 2.694 5.386 3.089 0.0194 -0.0564 0.0699 37345TIP3 H168609 2.716 5.368 2.997 0.0943 -0.6645 0.2033 37345TIP3 H268610 2.604 5.417 3.086 -0.5727 -1.6931 -0.0543 37346TIP3 OH268611 9.018 8.491 3.443 -0.0988 -0.1002 -0.1266 37346TIP3 H168612 9.047 8.534 3.524 -0.1849 -0.1941 -0.0459 37346TIP3 H268613 8.944 8.544 3.414 -0.4320 -0.3998 0.1653 37347TIP3 OH268614 9.956 4.604 1.689 0.1459 0.0998 -0.2110 37347TIP3 H168615 9.981 4.526 1.740 -1.1873 -0.6056 -0.6001 37347TIP3 H268616 9.927 4.570 1.605 1.8973 1.2293 -1.3365 37348TIP3 OH268617 1.534 10.597 0.220 0.2694 -0.1876 0.3175 37348TIP3 H168618 1.546 10.607 0.125 0.9247 -0.5469 0.3592 37348TIP3 H268619 1.483 10.516 0.229 0.7895 -0.5196 0.3012 37349TIP3 OH268620 3.974 2.211 1.937 0.8458 -0.2098 -0.1920 37349TIP3 H168621 4.015 2.146 1.881 1.2369 0.1684 -0.3481 37349TIP3 H268622 4.043 2.276 1.954 0.5129 0.0747 0.1014 37350TIP3 OH268623 9.159 0.633 13.562 0.5298 0.8834 0.2879 37350TIP3 H168624 9.237 0.628 13.616 -0.1859 1.0126 1.3662 37350TIP3 H268625 9.166 0.559 13.502 -0.2247 -1.3250 2.7334 37351TIP3 OH268626 1.302 5.576 4.249 0.2774 0.0814 -0.0555 37351TIP3 H168627 1.349 5.510 4.197 1.7888 0.9482 0.1264 37351TIP3 H268628 1.355 5.585 4.329 0.5316 1.9870 -0.3845 37352TIP3 OH268629 2.778 2.699 1.532 0.2125 -0.1430 -0.1668 37352TIP3 H168630 2.822 2.656 1.605 0.4114 -1.1311 -0.8512 37352TIP3 H268631 2.724 2.767 1.572 0.6667 -0.3778 0.8538 37353TIP3 OH268632 4.539 2.387 3.297 -0.1943 -0.0722 0.6875 37353TIP3 H168633 4.550 2.454 3.230 2.9382 -1.7822 -0.7051 37353TIP3 H268634 4.481 2.322 3.257 -0.1964 0.0192 0.5403 37354TIP3 OH268635 0.064 9.205 0.097 0.0395 1.0391 0.2604 37354TIP3 H168636 -0.023 9.211 0.057 0.2403 -0.3283 -0.4521 37354TIP3 H268637 0.058 9.258 0.176 -1.0874 1.9107 -0.3783 37355TIP3 OH268638 0.157 4.032 1.144 -0.6400 0.3713 0.3454 37355TIP3 H168639 0.163 3.967 1.214 0.3564 1.1864 1.0485 37355TIP3 H268640 0.173 4.116 1.188 1.6604 0.7598 -1.0618 37356TIP3 OH268641 8.346 0.845 8.694 -0.0671 -0.2930 -0.3783 37356TIP3 H168642 8.333 0.845 8.789 -1.0282 -0.5619 -0.4994 37356TIP3 H268643 8.379 0.757 8.675 -1.3592 -0.7723 -0.4693 37357TIP3 OH268644 7.739 7.897 3.656 0.1701 0.3353 -0.4768 37357TIP3 H168645 7.718 7.817 3.704 0.3525 1.3041 1.2898 37357TIP3 H268646 7.822 7.876 3.612 2.1198 0.5625 2.7539 37358TIP3 OH268647 7.017 5.102 1.500 -0.4707 -0.9983 -0.1698 37358TIP3 H168648 6.936 5.151 1.518 -1.1449 -2.3828 0.7219 37358TIP3 H268649 7.078 5.168 1.466 -1.2805 0.5015 1.1515 37359TIP3 OH268650 10.956 0.695 1.562 0.1558 0.0878 -0.1784 37359TIP3 H168651 10.922 0.605 1.564 2.0521 -0.6845 1.9179 37359TIP3 H268652 10.880 0.750 1.580 -0.8400 -1.1827 -0.3868 37360TIP3 OH268653 1.910 3.661 2.718 -0.0515 0.0148 0.0615 37360TIP3 H168654 1.976 3.610 2.670 1.7703 2.9756 -0.9025 37360TIP3 H268655 1.950 3.677 2.804 0.7604 2.0731 -0.6286 37361TIP3 OH268656 9.253 2.906 2.049 0.4628 0.0653 0.3757 37361TIP3 H168657 9.300 2.950 1.979 0.5944 -2.1893 -1.0340 37361TIP3 H268658 9.196 2.843 2.005 -1.0815 0.0656 2.2140 37362TIP3 OH268659 0.073 6.922 0.865 0.2648 0.2805 -0.9887 37362TIP3 H168660 -0.012 6.966 0.861 0.6378 1.1182 -0.0649 37362TIP3 H268661 0.137 6.992 0.851 0.8549 -0.0232 0.0698 37363TIP3 OH268662 9.980 11.216 13.297 0.2255 0.6028 0.8682 37363TIP3 H168663 9.924 11.208 13.220 -0.9538 1.0667 1.6544 37363TIP3 H268664 9.937 11.162 13.364 2.6615 -2.0335 0.4728 37364TIP3 OH268665 3.574 3.395 4.283 -0.2496 0.0663 0.2638 37364TIP3 H168666 3.571 3.344 4.363 -0.5173 1.9567 1.5243 37364TIP3 H268667 3.589 3.485 4.312 0.7187 0.6697 -1.8723 37365TIP3 OH268668 2.910 7.345 0.980 0.0307 -0.1683 -0.8554 37365TIP3 H168669 2.995 7.383 1.002 0.3303 -1.1466 -0.2782 37365TIP3 H268670 2.895 7.370 0.889 0.6976 0.4338 -0.8088 37366TIP3 OH268671 1.971 9.755 4.924 -0.2261 -0.5122 -0.1640 37366TIP3 H168672 1.896 9.722 4.874 -0.5388 -2.8662 1.7187 37366TIP3 H268673 1.936 9.830 4.972 -0.4666 0.4271 -1.7010 37367TIP3 OH268674 3.889 2.875 4.729 -0.4686 -0.0664 -0.2007 37367TIP3 H168675 3.925 2.804 4.676 -0.1390 -1.8852 2.2605 37367TIP3 H268676 3.804 2.841 4.759 -1.3673 1.5554 -0.7854 37368TIP3 OH268677 0.462 1.396 2.791 -0.0850 0.1732 0.1255 37368TIP3 H168678 0.513 1.470 2.827 0.7663 -0.7961 0.9962 37368TIP3 H268679 0.528 1.335 2.760 -0.6710 -1.2483 1.5338 37369TIP3 OH268680 7.237 11.201 0.686 0.1068 -0.4030 0.2220 37369TIP3 H168681 7.153 11.209 0.640 -0.8794 0.6230 2.1065 37369TIP3 H268682 7.251 11.107 0.695 -2.0684 -0.6412 1.9243 37370TIP3 OH268683 2.140 9.451 1.555 -0.2552 0.4643 0.3277 37370TIP3 H168684 2.047 9.456 1.534 -0.3159 0.5579 0.6172 37370TIP3 H268685 2.184 9.447 1.470 -0.6442 -1.9584 0.1749 37371TIP3 OH268686 9.706 2.602 0.180 -0.5321 0.6000 0.2654 37371TIP3 H168687 9.790 2.622 0.221 -1.1568 -1.8016 2.9958 37371TIP3 H268688 9.686 2.513 0.207 -2.0157 -0.5127 -3.8359 37372TIP3 OH268689 2.100 1.729 2.427 0.1942 -0.2902 0.3238 37372TIP3 H168690 2.111 1.640 2.393 0.0386 -0.0771 -0.2803 37372TIP3 H268691 2.189 1.757 2.450 0.6362 0.3770 -1.9569 37373TIP3 OH268692 4.076 4.502 0.166 0.5824 0.1398 -0.5073 37373TIP3 H168693 4.147 4.444 0.139 -0.1193 -0.3344 -1.3826 37373TIP3 H268694 4.005 4.443 0.191 0.5418 0.6064 0.5055 37374TIP3 OH268695 2.109 1.862 0.402 0.6528 0.4310 -0.1181 37374TIP3 H168696 2.118 1.810 0.322 -3.4677 -0.4001 -0.2718 37374TIP3 H268697 2.118 1.798 0.473 -1.5347 -0.0671 -0.2176 37375TIP3 OH268698 10.418 10.782 4.478 -0.6546 -0.0027 -0.4279 37375TIP3 H168699 10.389 10.838 4.550 -1.1517 -1.3690 0.4810 37375TIP3 H268700 10.350 10.715 4.470 1.0062 -1.8681 0.1205 37376TIP3 OH268701 0.180 4.172 2.467 0.1713 0.4220 -0.1606 37376TIP3 H168702 0.142 4.244 2.518 -1.1235 0.6068 -1.3477 37376TIP3 H268703 0.116 4.154 2.399 0.9363 -1.2112 -0.4859 37377TIP3 OH268704 11.179 7.401 3.558 -0.2316 0.6673 -0.6024 37377TIP3 H168705 11.179 7.494 3.582 0.3439 0.7145 -0.7690 37377TIP3 H268706 11.087 7.380 3.545 -0.9648 0.0369 3.9000 37378TIP3 OH268707 1.356 0.966 5.232 -0.0864 -0.4864 0.4142 37378TIP3 H168708 1.361 1.061 5.243 -0.5322 -0.3463 -0.5244 37378TIP3 H268709 1.441 0.942 5.196 -0.7583 -0.1111 -1.5320 37379TIP3 OH268710 10.122 9.255 11.783 0.1444 0.1338 0.7016 37379TIP3 H168711 10.044 9.219 11.824 0.4193 -0.9883 0.2905 37379TIP3 H268712 10.102 9.256 11.689 -0.0068 1.4747 0.7287 37380TIP3 OH268713 1.351 0.637 3.137 0.2751 -0.3099 -0.2951 37380TIP3 H168714 1.273 0.640 3.082 0.6884 0.1496 -0.8677 37380TIP3 H268715 1.376 0.544 3.139 -0.2947 -0.4614 -0.0879 37381TIP3 OH268716 7.324 1.806 3.485 0.0448 0.5557 0.4900 37381TIP3 H168717 7.302 1.730 3.538 -1.9292 -1.5894 -3.0209 37381TIP3 H268718 7.323 1.774 3.395 2.4066 4.0794 -1.0226 37382TIP3 OH268719 9.949 4.114 4.434 -0.0044 0.1122 0.1674 37382TIP3 H168720 9.962 4.053 4.507 0.0691 1.5946 1.4367 37382TIP3 H268721 9.986 4.068 4.358 -1.3136 -2.0319 0.7483 37383TIP3 OH268722 9.255 2.088 5.637 0.1336 -0.1705 -0.3329 37383TIP3 H168723 9.202 2.162 5.668 0.9185 0.1169 0.3646 37383TIP3 H268724 9.338 2.128 5.611 0.0607 -0.6275 -1.3246 37384TIP3 OH268725 3.046 2.251 1.486 0.5349 -0.3923 -0.0936 37384TIP3 H168726 2.975 2.247 1.422 -0.9964 0.3220 1.4774 37384TIP3 H268727 3.049 2.162 1.523 0.3048 -0.3620 -0.0010 37385TIP3 OH268728 8.442 9.951 12.859 0.3345 0.0612 -0.4821 37385TIP3 H168729 8.419 10.017 12.794 0.3448 -0.2037 -0.7618 37385TIP3 H268730 8.378 9.881 12.846 -0.7973 0.7856 1.0269 37386TIP3 OH268731 10.095 9.915 2.921 0.0559 -0.4061 -0.2527 37386TIP3 H168732 10.184 9.892 2.894 0.3104 1.5610 -1.2383 37386TIP3 H268733 10.100 9.924 3.016 0.3802 -2.3562 -0.0452 37387TIP3 OH268734 10.422 0.132 3.623 -0.4658 -0.0113 0.1231 37387TIP3 H168735 10.502 0.161 3.667 -0.3352 -0.8977 0.4930 37387TIP3 H268736 10.417 0.039 3.642 -1.7431 0.0856 0.3368 37388TIP3 OH268737 9.596 7.894 1.454 0.8079 -0.6584 -0.0043 37388TIP3 H168738 9.604 7.841 1.533 -0.6996 -2.1767 -0.8246 37388TIP3 H268739 9.513 7.867 1.415 1.2945 0.3894 -1.8760 37389TIP3 OH268740 8.805 3.737 4.120 -0.0081 -0.1581 0.4335 37389TIP3 H168741 8.729 3.713 4.173 0.6055 1.7966 2.3663 37389TIP3 H268742 8.871 3.765 4.184 2.2363 -1.4202 -1.1999 37390TIP3 OH268743 6.054 3.979 1.087 0.0561 0.1651 0.1679 37390TIP3 H168744 5.985 3.918 1.112 -1.4924 2.8212 3.1332 37390TIP3 H268745 6.008 4.047 1.038 1.2568 0.3063 -0.8026 37391TIP3 OH268746 0.650 1.598 2.521 0.4265 -0.0883 0.7878 37391TIP3 H168747 0.580 1.582 2.458 0.5002 0.2889 0.6084 37391TIP3 H268748 0.727 1.614 2.467 0.9775 -1.8925 0.9868 37392TIP3 OH268749 8.373 1.858 4.879 -0.0483 -0.6722 -0.2371 37392TIP3 H168750 8.443 1.829 4.938 -0.2521 0.2364 0.4655 37392TIP3 H268751 8.292 1.832 4.923 -0.2950 1.8254 0.9659 37393TIP3 OH268752 7.813 1.664 3.116 0.0622 -0.2441 0.3138 37393TIP3 H168753 7.724 1.632 3.101 0.0946 0.3706 -1.3510 37393TIP3 H268754 7.842 1.619 3.195 -1.2047 -1.5325 0.0735 37394TIP3 OH268755 7.272 2.962 12.003 -0.4229 0.5145 0.1054 37394TIP3 H168756 7.355 3.008 12.010 -0.1052 0.1874 -1.1809 37394TIP3 H268757 7.207 3.024 12.036 0.2296 1.0833 0.3459 37395TIP3 OH268758 1.481 4.056 11.066 -0.0178 -0.0084 -0.0281 37395TIP3 H168759 1.448 3.982 11.116 0.8978 -0.6842 -0.3879 37395TIP3 H268760 1.465 4.132 11.121 0.7160 -0.6995 1.1882 37396TIP3 OH268761 2.952 5.165 2.794 -0.1427 0.7596 -0.0874 37396TIP3 H168762 3.000 5.115 2.728 1.9136 0.8249 1.2855 37396TIP3 H268763 2.916 5.239 2.746 -0.9655 -0.5621 -1.6189 37397TIP3 OH268764 10.355 7.188 0.860 0.2538 1.1024 0.0674 37397TIP3 H168765 10.308 7.271 0.854 -1.2725 0.1839 -1.9230 37397TIP3 H268766 10.386 7.172 0.771 -1.7182 -1.6416 -0.2340 37398TIP3 OH268767 11.543 8.964 3.733 -0.3901 0.3162 0.2908 37398TIP3 H168768 11.530 8.910 3.655 -0.7981 0.2153 0.4231 37398TIP3 H268769 11.572 9.049 3.699 -1.2623 0.5021 -0.0219 37399TIP3 OH268770 5.899 11.240 3.975 0.3864 -0.2065 -0.7072 37399TIP3 H168771 5.975 11.241 4.034 -0.5390 0.4327 0.5166 37399TIP3 H268772 5.836 11.182 4.017 0.1348 -0.6498 -1.6606 37400TIP3 OH268773 9.950 8.107 9.688 0.4211 -0.2060 0.3023 37400TIP3 H168774 9.949 8.200 9.711 -0.4080 0.5638 -2.4092 37400TIP3 H268775 9.887 8.066 9.748 -0.7197 1.3815 0.2413 37401TIP3 OH268776 3.944 10.038 0.597 -0.5032 0.3359 0.2046 37401TIP3 H168777 3.896 10.033 0.680 -0.1925 1.4166 0.4700 37401TIP3 H268778 3.913 10.120 0.557 0.7314 0.7891 0.1367 37402TIP3 OH268779 4.368 2.090 1.040 -0.5932 -0.5145 0.0365 37402TIP3 H168780 4.300 2.048 0.986 -0.3190 -0.2881 -0.5004 37402TIP3 H268781 4.435 2.022 1.051 -1.1286 -0.8937 0.9828 37403TIP3 OH268782 9.039 9.760 4.491 -0.3025 -0.4272 0.2296 37403TIP3 H168783 9.064 9.852 4.502 -1.4212 0.0523 -0.9677 37403TIP3 H268784 9.107 9.724 4.434 0.3680 -0.4672 1.0389 37404TIP3 OH268785 8.284 3.858 1.599 0.6948 -0.7022 0.1323 37404TIP3 H168786 8.370 3.874 1.561 -0.0682 1.5147 -0.8230 37404TIP3 H268787 8.283 3.909 1.680 0.1215 -0.3030 -0.1164 37405TIP3 OH268788 1.268 5.554 10.988 0.0552 0.6005 0.4010 37405TIP3 H168789 1.278 5.550 11.083 -1.1703 -1.5629 0.5041 37405TIP3 H268790 1.357 5.566 10.955 0.4430 1.8717 1.8086 37406TIP3 OH268791 4.597 9.644 2.589 -0.1387 0.4672 0.0963 37406TIP3 H168792 4.523 9.612 2.641 0.7729 -1.7298 0.1436 37406TIP3 H268793 4.668 9.583 2.608 0.8022 0.7407 -2.2349 37407TIP3 OH268794 9.678 10.596 2.720 0.6741 -0.3019 -0.5187 37407TIP3 H168795 9.718 10.604 2.807 -0.7929 -1.1648 0.2879 37407TIP3 H268796 9.733 10.650 2.663 1.8155 0.0967 0.8927 37408TIP3 OH268797 0.610 3.689 4.029 -0.1756 -0.3711 0.1984 37408TIP3 H168798 0.624 3.776 4.066 -0.8693 -0.1714 0.0095 37408TIP3 H268799 0.677 3.634 4.070 -1.3993 -0.3395 2.3712 37409TIP3 OH268800 3.734 10.574 1.648 0.6605 0.6449 -0.0527 37409TIP3 H168801 3.788 10.503 1.682 -0.1840 -0.1321 -0.2762 37409TIP3 H268802 3.657 10.575 1.705 -0.2928 -0.0057 -1.2805 37410TIP3 OH268803 1.010 11.142 0.907 0.1071 -0.8205 -0.1854 37410TIP3 H168804 1.045 11.142 0.996 3.2871 -0.8128 -1.2960 37410TIP3 H268805 1.057 11.072 0.863 -2.4901 -1.8195 -1.5446 37411TIP3 OH268806 5.132 1.530 2.282 -0.5106 0.1837 0.7985 37411TIP3 H168807 5.088 1.512 2.365 -0.2557 -2.1614 0.4934 37411TIP3 H268808 5.220 1.494 2.293 -1.1050 -2.1602 -1.1164 37412TIP3 OH268809 2.943 10.564 2.140 0.0163 0.0307 -0.1520 37412TIP3 H168810 2.947 10.655 2.112 0.5838 0.3067 0.7744 37412TIP3 H268811 2.997 10.561 2.219 0.0508 -1.1232 -0.2039 37413TIP3 OH268812 8.891 4.411 3.208 0.1457 0.0620 -0.3873 37413TIP3 H168813 8.903 4.495 3.164 2.3206 0.5609 0.9843 37413TIP3 H268814 8.849 4.434 3.291 1.2601 -0.0830 0.2402 37414TIP3 OH268815 10.740 2.113 4.569 -0.1841 -0.3208 -0.0403 37414TIP3 H168816 10.742 2.030 4.616 0.2540 -0.3465 -0.1053 37414TIP3 H268817 10.757 2.180 4.636 -1.0677 -0.2317 0.1134 37415TIP3 OH268818 0.924 2.267 2.541 -0.2566 0.0406 0.0675 37415TIP3 H168819 0.917 2.173 2.524 -0.5111 -0.0740 0.7801 37415TIP3 H268820 0.853 2.306 2.490 -1.6926 -0.4052 1.6479 37416TIP3 OH268821 0.934 7.144 0.983 -0.1929 0.2394 0.1808 37416TIP3 H168822 0.958 7.085 0.911 -0.0436 -1.0349 1.2275 37416TIP3 H268823 0.871 7.094 1.034 0.3227 0.7869 1.3900 37417TIP3 OH268824 3.268 5.923 13.152 0.1890 -0.4993 -0.1323 37417TIP3 H168825 3.319 5.952 13.077 0.2318 0.9448 0.4205 37417TIP3 H268826 3.309 5.842 13.179 1.0959 -0.2708 -0.7631 37418TIP3 OH268827 9.188 6.032 1.311 0.2753 0.2573 0.2976 37418TIP3 H168828 9.237 6.114 1.305 1.1828 -0.3882 -2.8239 37418TIP3 H268829 9.108 6.048 1.262 1.5836 -1.3212 -2.6229 37419TIP3 OH268830 9.393 0.314 1.868 0.0531 0.1961 0.4710 37419TIP3 H168831 9.377 0.225 1.837 1.2999 -0.6719 2.1963 37419TIP3 H268832 9.486 0.316 1.891 -0.2373 1.5520 1.6825 37420TIP3 OH268833 6.496 4.671 4.921 0.0537 0.1311 -0.4189 37420TIP3 H168834 6.564 4.605 4.904 0.3139 0.6428 -1.4483 37420TIP3 H268835 6.544 4.753 4.928 -0.0170 0.0240 2.9332 37421TIP3 OH268836 4.119 5.118 2.596 0.5274 -0.3411 -0.0484 37421TIP3 H168837 4.212 5.100 2.581 0.5371 -0.1955 -0.1666 37421TIP3 H268838 4.105 5.205 2.559 -0.0322 -1.0600 -1.6690 37422TIP3 OH268839 8.224 8.229 12.028 -0.1071 -0.0902 0.2570 37422TIP3 H168840 8.241 8.208 12.119 2.1631 -0.5464 -0.2170 37422TIP3 H268841 8.141 8.185 12.008 -1.6365 1.5659 2.5435 37423TIP3 OH268842 7.015 2.086 3.922 -0.0378 0.0336 -0.4720 37423TIP3 H168843 6.950 2.084 3.851 1.1379 1.2094 -1.6271 37423TIP3 H268844 6.980 2.150 3.984 0.7561 1.9628 -1.9088 37424TIP3 OH268845 0.933 1.362 8.663 -0.0271 -0.4700 0.0340 37424TIP3 H168846 0.899 1.427 8.724 1.8932 -0.1729 0.8757 37424TIP3 H268847 0.959 1.412 8.586 -2.0932 -0.7946 -0.9243 37425TIP3 OH268848 6.891 3.334 11.828 -0.6146 0.4553 -0.1332 37425TIP3 H168849 6.881 3.423 11.863 1.5280 1.1809 -1.1794 37425TIP3 H268850 6.807 3.291 11.848 -0.6477 1.7214 3.0727 37426TIP3 OH268851 7.202 5.993 1.341 -0.9238 -0.3689 0.5157 37426TIP3 H168852 7.260 5.985 1.416 -0.1360 2.4449 0.3195 37426TIP3 H268853 7.120 6.027 1.377 -0.9649 -0.1962 0.2695 37427TIP3 OH268854 4.477 1.352 11.917 0.6549 0.1100 0.8656 37427TIP3 H168855 4.515 1.293 11.982 1.6179 0.9602 1.0945 37427TIP3 H268856 4.528 1.336 11.838 -0.6623 -1.0876 0.2156 37428TIP3 OH268857 9.741 4.178 10.601 -0.3506 -0.6716 -0.3838 37428TIP3 H168858 9.726 4.189 10.507 1.8028 -0.0467 -0.7020 37428TIP3 H268859 9.693 4.251 10.641 -1.1501 -0.8493 -0.9968 37429TIP3 OH268860 9.947 9.063 4.183 -0.0894 -0.5941 0.2175 37429TIP3 H168861 9.898 8.981 4.188 0.3609 -0.8217 1.1896 37429TIP3 H268862 9.932 9.095 4.094 0.1313 -1.9738 -0.3411 37430TIP3 OH268863 10.351 10.068 2.198 -0.1091 0.2219 0.6582 37430TIP3 H168864 10.296 10.141 2.225 -1.8573 -0.4727 -0.8036 37430TIP3 H268865 10.421 10.110 2.147 -1.0218 0.9139 -0.0721 37431TIP3 OH268866 0.995 10.083 1.995 0.3024 -0.2665 -0.1899 37431TIP3 H168867 0.960 10.170 1.974 2.4813 0.9013 0.7657 37431TIP3 H268868 0.992 10.079 2.091 -0.3481 -1.5345 -0.2466 37432TIP3 OH268869 0.784 1.317 1.294 -0.2248 0.4181 -0.1343 37432TIP3 H168870 0.693 1.317 1.323 -0.2024 1.3235 -0.0479 37432TIP3 H268871 0.835 1.316 1.374 -0.1557 -0.0620 -0.1824 37433TIP3 OH268872 1.011 3.555 -0.022 -0.2311 -0.1336 0.6980 37433TIP3 H168873 1.041 3.492 0.044 -0.7851 -1.0007 0.1483 37433TIP3 H268874 1.007 3.638 0.024 1.1331 -0.3716 1.2793 37434TIP3 OH268875 2.960 9.280 0.447 -0.3573 -0.9298 0.3644 37434TIP3 H168876 2.906 9.289 0.368 1.5650 -0.2767 -0.9605 37434TIP3 H268877 2.969 9.186 0.460 0.8313 -1.1004 -1.3653 37435TIP3 OH268878 6.660 9.398 1.067 -0.0547 0.1960 0.2977 37435TIP3 H168879 6.742 9.430 1.105 -0.6858 0.0206 1.8837 37435TIP3 H268880 6.604 9.476 1.063 0.4537 0.5295 -1.6920 37436TIP3 OH268881 8.576 2.244 9.643 -0.2341 -0.6957 0.1121 37436TIP3 H168882 8.605 2.309 9.707 -0.4876 -2.1367 1.7336 37436TIP3 H268883 8.503 2.287 9.597 -0.8177 -0.0680 1.5799 37437TIP3 OH268884 11.404 8.951 11.233 -0.1999 0.1245 0.2411 37437TIP3 H168885 11.472 8.999 11.186 1.1333 0.1548 2.1078 37437TIP3 H268886 11.369 9.013 11.297 -0.5126 -0.5121 0.7117 37438TIP3 OH268887 3.253 10.827 13.364 0.4777 -0.2833 0.1570 37438TIP3 H168888 3.281 10.907 13.408 -1.1547 -0.6510 1.9530 37438TIP3 H268889 3.236 10.854 13.274 2.2094 0.8621 0.1280 37439TIP3 OH268890 9.107 10.097 1.317 -0.3252 -0.2920 0.3136 37439TIP3 H168891 9.147 10.047 1.388 1.2967 0.1242 -0.2795 37439TIP3 H268892 9.039 10.149 1.361 0.8663 0.2158 1.6405 37440TIP3 OH268893 7.190 0.455 1.383 -0.3244 -0.3161 0.3693 37440TIP3 H168894 7.095 0.447 1.376 -0.1197 -2.6528 -0.8833 37440TIP3 H268895 7.219 0.479 1.295 0.2169 1.7796 1.0481 37441TIP3 OH268896 3.159 7.602 2.318 0.5608 0.6699 0.2360 37441TIP3 H168897 3.190 7.629 2.404 -1.1783 -0.8595 1.4509 37441TIP3 H268898 3.085 7.660 2.300 -0.4168 -0.3431 0.8209 37442TIP3 OH268899 5.374 5.841 10.346 -0.5693 0.4890 0.2328 37442TIP3 H168900 5.379 5.927 10.305 -0.2816 0.5065 0.3017 37442TIP3 H268901 5.453 5.796 10.317 -0.1642 0.6368 1.0716 37443TIP3 OH268902 1.933 3.292 3.878 -0.0617 -0.0973 0.6240 37443TIP3 H168903 1.961 3.201 3.893 3.6880 0.8091 0.2299 37443TIP3 H268904 1.929 3.299 3.782 2.8924 0.8250 0.4658 37444TIP3 OH268905 2.619 5.093 4.729 -0.2526 -0.4940 0.5449 37444TIP3 H168906 2.660 5.062 4.809 0.3671 -0.9940 0.0429 37444TIP3 H268907 2.528 5.061 4.735 -0.2432 -0.4293 1.0944 37445TIP3 OH268908 2.965 5.120 2.279 0.8280 0.4323 -0.1796 37445TIP3 H168909 3.053 5.109 2.244 0.4052 2.3803 -2.1245 37445TIP3 H268910 2.951 5.043 2.335 2.8613 -1.1354 -1.6718 37446TIP3 OH268911 6.536 2.376 11.044 -0.0305 0.7376 -0.1309 37446TIP3 H168912 6.616 2.417 11.076 -0.0944 0.0106 1.0237 37446TIP3 H268913 6.498 2.440 10.984 0.3359 1.9656 0.9215 37447TIP3 OH268914 2.992 0.909 10.334 0.4568 0.7213 0.6944 37447TIP3 H168915 2.922 0.940 10.392 -0.1485 1.4808 -0.4045 37447TIP3 H268916 2.951 0.905 10.247 0.9167 -1.7908 0.5100 37448TIP3 OH268917 0.452 2.452 3.799 0.3050 0.4993 -0.1504 37448TIP3 H168918 0.533 2.441 3.748 0.5523 1.3767 0.0432 37448TIP3 H268919 0.389 2.489 3.738 0.2215 0.3712 -0.1435 37449TIP3 OH268920 0.956 9.320 11.109 0.0638 0.1997 -0.4482 37449TIP3 H168921 0.877 9.325 11.054 -1.2577 1.4998 1.4237 37449TIP3 H268922 0.945 9.391 11.172 2.3868 -0.0993 0.3759 37450TIP3 OH268923 7.043 11.376 3.782 0.0118 0.5975 -0.1521 37450TIP3 H168924 7.037 11.331 3.866 -1.9862 -1.4683 -1.2759 37450TIP3 H268925 6.980 11.447 3.788 -0.3217 0.2908 0.0105 37451TIP3 OH268926 5.434 3.521 11.189 -0.3127 -0.0013 -0.3194 37451TIP3 H168927 5.515 3.550 11.230 -0.9983 1.6047 0.0035 37451TIP3 H268928 5.367 3.533 11.257 -0.9998 -0.1844 -0.9474 37452TIP3 OH268929 5.467 5.472 2.149 -0.0469 0.0172 0.1682 37452TIP3 H168930 5.410 5.474 2.072 -1.7215 1.4591 1.3499 37452TIP3 H268931 5.550 5.509 2.119 -1.2235 2.2206 -0.5983 37453TIP3 OH268932 4.630 2.946 13.411 0.1913 0.1558 -0.1283 37453TIP3 H168933 4.708 2.941 13.466 -1.6050 -1.3960 2.5299 37453TIP3 H268934 4.617 2.857 13.380 -1.0368 0.1741 0.2933 37454TIP3 OH268935 2.300 7.793 0.638 0.2268 0.5721 0.2096 37454TIP3 H168936 2.334 7.748 0.560 1.7690 -1.0304 1.7324 37454TIP3 H268937 2.378 7.827 0.682 -0.5370 0.6788 1.5302 37455TIP3 OH268938 8.091 9.193 1.141 0.0808 0.1687 0.7014 37455TIP3 H168939 8.078 9.236 1.225 -1.4700 -2.6299 2.0183 37455TIP3 H268940 8.019 9.225 1.087 -0.7019 -0.2924 1.4573 37456TIP3 OH268941 0.744 2.582 0.900 -0.0701 -0.3380 0.3665 37456TIP3 H168942 0.759 2.504 0.954 -2.3627 -0.6824 0.6370 37456TIP3 H268943 0.709 2.647 0.961 -0.0374 0.2270 -0.2060 37457TIP3 OH268944 11.167 2.374 0.106 0.2932 -0.1711 -0.5281 37457TIP3 H168945 11.249 2.418 0.129 -0.7109 0.6495 1.7560 37457TIP3 H268946 11.176 2.286 0.141 -0.3389 0.3817 1.1155 37458TIP3 OH268947 0.868 0.384 3.244 -0.4220 0.3828 0.1765 37458TIP3 H168948 0.898 0.424 3.326 -1.3434 0.3193 0.5566 37458TIP3 H268949 0.783 0.424 3.227 0.0947 0.9943 -1.1927 37459TIP3 OH268950 6.369 9.851 4.114 -0.5492 0.1309 -0.3837 37459TIP3 H168951 6.326 9.862 4.199 -0.4633 1.0676 -0.4553 37459TIP3 H268952 6.326 9.775 4.075 -1.7640 0.7185 -0.2209 37460TIP3 OH268953 10.478 10.478 4.594 0.7675 -0.5136 -0.4794 37460TIP3 H168954 10.475 10.484 4.689 -1.1102 -2.5892 -0.3321 37460TIP3 H268955 10.397 10.519 4.564 1.3752 0.1939 -1.2165 37461TIP3 OH268956 3.184 5.340 1.904 0.0857 -0.0318 -0.1926 37461TIP3 H168957 3.092 5.359 1.920 -0.0024 0.4941 -1.2128 37461TIP3 H268958 3.231 5.405 1.957 -0.0639 -1.4323 1.7383 37462TIP3 OH268959 7.890 5.758 3.473 -0.2653 0.1026 0.1259 37462TIP3 H168960 7.920 5.767 3.564 -1.0871 1.2453 0.3060 37462TIP3 H268961 7.801 5.725 3.480 -0.6316 0.9893 -0.2197 37463TIP3 OH268962 4.388 10.619 9.957 -0.1359 0.1864 0.3614 37463TIP3 H168963 4.297 10.621 9.927 0.1796 -0.4707 -0.6758 37463TIP3 H268964 4.397 10.699 10.009 -0.6905 1.4479 -1.3998 37464TIP3 OH268965 6.069 4.602 3.440 0.2272 0.0260 0.1490 37464TIP3 H168966 6.089 4.599 3.346 0.3334 0.6390 0.1492 37464TIP3 H268967 6.074 4.510 3.468 0.0795 -0.1773 -0.4664 37465TIP3 OH268968 1.927 3.980 10.469 0.4195 0.4160 -0.5028 37465TIP3 H168969 1.891 4.004 10.384 -0.2236 2.5543 0.3040 37465TIP3 H268970 1.886 4.041 10.530 -2.4030 -3.4852 2.0826 37466TIP3 OH268971 8.106 7.633 10.339 -0.8591 -0.1481 -0.3506 37466TIP3 H168972 8.027 7.622 10.390 -2.0423 0.3196 -1.9885 37466TIP3 H268973 8.075 7.654 10.251 1.0378 -2.0592 -1.5819 37467TIP3 OH268974 5.875 2.119 1.568 0.2626 0.0506 0.6093 37467TIP3 H168975 5.856 2.055 1.637 0.2431 -0.6261 -0.0035 37467TIP3 H268976 5.939 2.178 1.607 -0.2109 0.0536 1.4116 37468TIP3 OH268977 0.988 2.913 5.056 0.2732 0.7035 -0.6372 37468TIP3 H168978 0.992 2.991 5.112 -0.5415 0.0824 0.2965 37468TIP3 H268979 0.951 2.845 5.111 -1.1751 0.2327 -2.1187 37469TIP3 OH268980 8.224 8.736 2.442 0.0134 0.2501 -0.5752 37469TIP3 H168981 8.319 8.739 2.450 0.0934 -2.2735 0.6235 37469TIP3 H268982 8.207 8.664 2.381 -1.1586 1.9309 -2.3322 37470TIP3 OH268983 9.027 2.029 4.501 0.4071 -0.6144 0.7836 37470TIP3 H168984 9.065 2.116 4.489 0.5851 -0.6169 1.2956 37470TIP3 H268985 9.093 1.969 4.466 -0.2238 -0.4945 -0.6780 37471TIP3 OH268986 0.663 3.184 0.035 0.3617 0.1504 0.2700 37471TIP3 H168987 0.684 3.140 0.117 -1.1239 -2.1516 -0.4775 37471TIP3 H268988 0.742 3.176 -0.018 1.0428 0.8947 1.1489 37472TIP3 OH268989 5.069 7.686 2.533 -0.4042 -0.0456 -0.2959 37472TIP3 H168990 4.988 7.736 2.548 -0.2608 0.1380 -0.1296 37472TIP3 H268991 5.133 7.752 2.507 0.0951 0.0320 1.0570 37473TIP3 OH268992 4.816 6.920 1.167 0.1605 -0.0640 0.4592 37473TIP3 H168993 4.879 6.848 1.170 -0.7220 -0.8921 -0.3198 37473TIP3 H268994 4.785 6.921 1.077 -2.5586 -1.1460 1.2929 37474TIP3 OH268995 11.434 8.616 10.027 -0.4508 -0.0077 -0.0786 37474TIP3 H168996 11.416 8.690 9.970 0.9528 0.0427 -0.4915 37474TIP3 H268997 11.456 8.655 10.112 -0.0226 0.0502 -0.2116 37475TIP3 OH268998 1.301 11.482 8.981 -0.0072 0.0226 0.6654 37475TIP3 H168999 1.207 11.496 8.970 0.2215 0.7923 -0.4301 37475TIP3 H269000 1.342 11.544 8.920 1.2020 -0.6319 0.7880 37476TIP3 OH269001 3.420 0.362 4.166 -0.1201 -0.4640 -0.0535 37476TIP3 H169002 3.469 0.291 4.124 -0.9162 0.0591 -1.9687 37476TIP3 H269003 3.487 0.411 4.214 0.3632 -2.8259 1.9192 37477TIP3 OH269004 2.899 0.806 4.464 -0.0571 0.0796 -0.4892 37477TIP3 H169005 2.826 0.856 4.428 1.3034 1.5081 -1.3522 37477TIP3 H269006 2.858 0.726 4.499 -2.0968 1.1261 -0.3407 37478TIP3 OH269007 3.052 4.018 0.687 0.3325 -0.1751 0.7150 37478TIP3 H169008 3.120 4.003 0.621 -1.0315 -0.1275 -0.7680 37478TIP3 H269009 3.100 4.050 0.764 2.0132 -0.5389 -0.1298 37479TIP3 OH269010 1.805 10.360 0.055 0.1517 -0.5382 0.6295 37479TIP3 H169011 1.815 10.446 0.097 0.5339 0.2594 -1.0037 37479TIP3 H269012 1.786 10.381 -0.037 -0.6293 -2.2064 0.3786 37480TIP3 OH269013 5.423 2.365 0.435 -0.6122 0.1428 -0.0873 37480TIP3 H169014 5.508 2.368 0.389 0.3541 0.3918 1.6382 37480TIP3 H269015 5.391 2.455 0.431 -0.2463 0.2893 0.2347 37481TIP3 OH269016 4.117 9.556 3.009 -0.4929 -0.3813 0.1970 37481TIP3 H169017 4.033 9.532 2.969 -0.0037 -1.9323 0.0451 37481TIP3 H269018 4.173 9.481 2.994 0.9345 0.6210 0.3391 37482TIP3 OH269019 6.657 6.938 0.640 -0.3531 0.5759 0.2906 37482TIP3 H169020 6.744 6.974 0.655 -0.1580 0.8477 -1.3557 37482TIP3 H269021 6.609 7.007 0.594 -1.0910 0.0308 0.2121 37483TIP3 OH269022 9.057 7.278 0.725 0.4406 0.0229 -0.0914 37483TIP3 H169023 9.138 7.232 0.703 0.9003 0.8198 -0.0774 37483TIP3 H269024 9.051 7.349 0.662 0.5347 0.8753 0.8377 37484TIP3 OH269025 9.171 3.303 2.697 -0.0465 -0.0267 0.2932 37484TIP3 H169026 9.197 3.374 2.756 -1.6961 1.2558 -0.4717 37484TIP3 H269027 9.246 3.243 2.698 0.8408 1.0356 1.9932 37485TIP3 OH269028 7.134 7.913 0.123 -0.2001 -0.1347 -0.1534 37485TIP3 H169029 7.138 7.820 0.149 -0.9910 0.2662 1.5447 37485TIP3 H269030 7.105 7.911 0.032 0.7745 -1.5776 -0.4675 37486TIP3 OH269031 7.349 2.349 3.309 -0.3693 -0.1970 0.3774 37486TIP3 H169032 7.342 2.258 3.278 0.6148 -0.3380 0.5504 37486TIP3 H269033 7.312 2.346 3.397 -0.0045 -0.5142 0.5243 37487TIP3 OH269034 3.144 1.494 12.516 -0.1392 -0.0546 0.5591 37487TIP3 H169035 3.219 1.444 12.548 -0.0682 0.0534 0.5617 37487TIP3 H269036 3.134 1.467 12.425 -0.7373 -0.8443 0.8499 37488TIP3 OH269037 0.691 5.159 1.738 0.0524 -0.2001 0.5735 37488TIP3 H169038 0.703 5.178 1.830 -0.8573 -2.3785 1.2115 37488TIP3 H269039 0.706 5.065 1.730 0.6792 0.0237 -1.6120 37489TIP3 OH269040 2.145 9.476 5.457 0.1391 0.7155 -0.3290 37489TIP3 H169041 2.212 9.478 5.388 0.4456 -1.3173 -0.1327 37489TIP3 H269042 2.174 9.543 5.519 1.8288 0.1347 -0.4280 37490TIP3 OH269043 7.889 2.245 1.989 -0.3277 -0.5723 -0.0502 37490TIP3 H169044 7.980 2.265 1.967 -0.1300 -0.6352 0.6768 37490TIP3 H269045 7.893 2.161 2.036 -0.3964 0.7285 2.4599 37491TIP3 OH269046 4.568 0.558 3.029 -0.0029 -0.1030 -0.3019 37491TIP3 H169047 4.638 0.580 3.091 0.4246 -0.4812 -0.6466 37491TIP3 H269048 4.614 0.539 2.947 -0.5238 -0.1833 -0.5769 37492TIP3 OH269049 11.471 4.525 1.993 0.3137 0.0396 -0.1019 37492TIP3 H169050 11.417 4.572 1.930 -0.8048 -0.1059 0.7114 37492TIP3 H269051 11.447 4.433 1.982 -1.0549 0.1494 1.5501 37493TIP3 OH269052 1.024 11.081 12.158 -0.0909 0.0672 0.0418 37493TIP3 H169053 1.012 11.058 12.250 -2.6194 -1.0965 -0.5038 37493TIP3 H269054 0.994 11.172 12.152 -0.7464 -0.1269 0.2460 37494TIP3 OH269055 8.261 2.768 1.938 0.1946 0.3967 -0.1645 37494TIP3 H169056 8.334 2.795 1.994 0.8899 -0.6376 -0.5478 37494TIP3 H269057 8.296 2.771 1.849 0.5020 -2.2356 -0.2041 37495TIP3 OH269058 10.335 9.818 2.865 -0.4007 0.3797 0.0487 37495TIP3 H169059 10.346 9.733 2.907 -0.8872 0.8227 1.1092 37495TIP3 H269060 10.420 9.861 2.875 0.3782 -0.5930 -1.9677 37496TIP3 OH269061 9.573 3.216 2.476 -0.0153 0.4335 0.5495 37496TIP3 H169062 9.594 3.299 2.434 0.0965 1.0989 1.8725 37496TIP3 H269063 9.545 3.159 2.404 -1.5106 2.0477 -0.2187 37497TIP3 OH269064 8.089 3.316 1.697 0.5826 0.2613 0.1494 37497TIP3 H169065 8.010 3.369 1.687 0.1289 -0.0801 1.6591 37497TIP3 H269066 8.146 3.345 1.627 -1.5312 -0.7083 -2.1393 37498TIP3 OH269067 9.285 3.895 12.441 -0.4763 0.3224 -0.1055 37498TIP3 H169068 9.299 3.945 12.521 -1.2500 -0.0614 0.2742 37498TIP3 H269069 9.236 3.954 12.384 -0.3276 0.4270 -0.1282 37499TIP3 OH269070 2.320 5.029 1.691 -0.1944 -0.3298 -0.2195 37499TIP3 H169071 2.296 4.950 1.739 -1.9016 -0.0693 -0.5894 37499TIP3 H269072 2.354 5.089 1.758 -0.7126 -0.6773 0.3594 37500TIP3 OH269073 5.661 2.271 2.318 -0.2129 -0.2566 0.4938 37500TIP3 H169074 5.600 2.213 2.272 0.3988 -2.7247 2.6142 37500TIP3 H269075 5.701 2.324 2.248 -0.1178 -3.0175 -1.7005 37501TIP3 OH269076 2.027 3.445 4.602 0.4686 0.3373 0.4548 37501TIP3 H169077 1.994 3.511 4.662 -2.6964 1.6926 -2.4134 37501TIP3 H269078 2.119 3.466 4.591 0.3775 1.9621 2.3504 37502TIP3 OH269079 4.014 0.571 5.263 0.5203 0.2978 0.3385 37502TIP3 H169080 4.067 0.650 5.256 0.2976 0.3520 -0.8650 37502TIP3 H269081 3.990 0.550 5.173 0.6967 -1.2287 0.6292 37503TIP3 OH269082 3.170 0.713 4.366 0.1028 0.0201 0.2911 37503TIP3 H169083 3.102 0.646 4.354 0.6270 -0.2391 -1.6172 37503TIP3 H269084 3.125 0.786 4.408 -0.8879 -0.8655 0.8273 37504TIP3 OH269085 3.055 7.475 3.627 0.3446 -0.1128 0.1302 37504TIP3 H169086 3.047 7.451 3.534 0.7720 -1.0348 0.3142 37504TIP3 H269087 3.077 7.568 3.626 0.3817 -0.1200 -0.6959 37505TIP3 OH269088 2.635 2.088 1.025 -0.3757 0.2224 0.2152 37505TIP3 H169089 2.684 2.017 0.983 0.9756 1.0945 0.2796 37505TIP3 H269090 2.684 2.109 1.104 -0.2618 1.8107 -0.2455 37506TIP3 OH269091 10.941 2.236 2.166 -0.2450 0.4926 -0.3882 37506TIP3 H169092 10.871 2.173 2.183 -0.0172 -0.3012 -2.1357 37506TIP3 H269093 10.914 2.281 2.086 0.9252 0.6335 -0.7250 37507TIP3 OH269094 6.626 7.220 2.916 -0.6954 0.3135 0.2254 37507TIP3 H169095 6.670 7.143 2.953 0.3786 -0.9117 -3.2184 37507TIP3 H269096 6.682 7.293 2.942 1.2982 -0.7579 -0.7577 37508TIP3 OH269097 8.113 11.507 0.604 0.2286 0.3634 -0.4247 37508TIP3 H169098 8.090 11.425 0.649 -0.1549 0.8295 0.2498 37508TIP3 H269099 8.173 11.551 0.664 1.2795 0.1121 -1.2571 37509TIP3 OH269100 9.777 10.006 2.425 -0.5027 0.1560 -0.0162 37509TIP3 H169101 9.708 9.977 2.484 -0.1014 1.0276 0.9223 37509TIP3 H269102 9.855 9.958 2.453 -0.6800 -0.7406 -0.9960 37510TIP3 OH269103 2.392 3.146 0.482 0.2479 0.3096 -0.2396 37510TIP3 H169104 2.323 3.119 0.542 -0.6127 -0.1872 -1.4125 37510TIP3 H269105 2.421 3.231 0.515 -0.7203 0.3908 0.4370 37511TIP3 OH269106 5.839 7.135 2.334 0.2242 -0.0361 0.1442 37511TIP3 H169107 5.850 7.129 2.429 1.8729 -0.2037 -0.0390 37511TIP3 H269108 5.775 7.068 2.314 -0.1162 -0.0304 1.1257 37512TIP3 OH269109 3.442 5.170 2.647 -0.0820 -0.0388 0.0004 37512TIP3 H169110 3.419 5.110 2.718 -4.2304 0.6705 -0.4990 37512TIP3 H269111 3.447 5.114 2.569 0.7590 -0.3076 0.2357 37513TIP3 OH269112 10.491 2.588 2.114 0.4539 0.1646 -0.3237 37513TIP3 H169113 10.497 2.494 2.101 0.2952 0.2020 -0.6647 37513TIP3 H269114 10.474 2.624 2.027 -0.8346 0.3981 0.0079 37514TIP3 OH269115 8.735 5.399 3.307 0.3676 0.1536 0.2265 37514TIP3 H169116 8.665 5.370 3.365 1.3382 -0.6959 1.0008 37514TIP3 H269117 8.757 5.487 3.338 0.2775 0.0539 0.5740 37515TIP3 OH269118 9.378 8.688 0.335 0.1092 0.5153 -0.1135 37515TIP3 H169119 9.407 8.750 0.403 -0.4562 -0.9706 1.5565 37515TIP3 H269120 9.458 8.644 0.307 0.2349 0.5243 0.2238 37516TIP3 OH269121 4.264 1.058 3.104 -0.7433 0.2476 -0.1624 37516TIP3 H169122 4.266 0.974 3.059 -2.3515 -0.6598 1.3316 37516TIP3 H269123 4.310 1.043 3.186 -1.8780 0.4939 0.5525 37517TIP3 OH269124 3.727 4.692 2.552 -0.4588 -0.5204 0.1491 37517TIP3 H169125 3.741 4.732 2.638 -1.8471 1.9029 -0.6623 37517TIP3 H269126 3.674 4.615 2.570 -0.8397 0.0182 1.4740 37518TIP3 OH269127 4.336 9.977 4.594 -0.0549 0.2927 0.1665 37518TIP3 H169128 4.341 9.883 4.610 1.2740 0.2044 -0.6371 37518TIP3 H269129 4.394 10.016 4.660 1.4786 0.3127 -1.1378 37519TIP3 OH269130 7.016 6.879 3.819 -0.0267 0.0057 0.0048 37519TIP3 H169131 6.993 6.829 3.897 1.9109 -1.0321 -0.0428 37519TIP3 H269132 7.058 6.958 3.854 0.1674 -0.1079 0.0305 37520TIP3 OH269133 10.742 8.396 2.023 -0.3328 0.6526 0.1280 37520TIP3 H169134 10.812 8.461 2.027 -0.1017 0.3914 0.3755 37520TIP3 H269135 10.673 8.430 2.079 0.1391 0.2736 0.9598 37521TIP3 OH269136 5.795 1.578 1.944 0.4298 0.3615 0.4199 37521TIP3 H169137 5.861 1.613 2.004 2.0606 -1.3220 -0.2825 37521TIP3 H269138 5.763 1.654 1.896 2.1077 1.2094 0.5831 37522TIP3 OH269139 5.736 10.044 1.895 0.1530 0.2708 -0.1956 37522TIP3 H169140 5.711 9.959 1.861 1.2782 1.1540 -3.6371 37522TIP3 H269141 5.787 10.025 1.974 0.1676 -2.1915 -0.7274 37523TIP3 OH269142 3.823 6.701 0.755 0.4124 0.4585 0.1481 37523TIP3 H169143 3.805 6.783 0.709 0.7276 1.0872 1.1192 37523TIP3 H269144 3.901 6.666 0.712 -0.7894 -0.3235 -1.5196 37524TIP3 OH269145 9.734 1.543 3.517 -0.2595 -0.3301 0.1329 37524TIP3 H169146 9.795 1.520 3.587 -1.2114 -2.1325 0.4367 37524TIP3 H269147 9.770 1.500 3.439 0.2071 0.7432 -0.2521 37525TIP3 OH269148 0.214 1.979 3.058 0.1844 -0.2047 -0.1276 37525TIP3 H169149 0.277 1.909 3.040 0.3759 0.2886 -1.5621 37525TIP3 H269150 0.211 2.029 2.976 0.8143 2.0578 1.1615 37526TIP3 OH269151 5.171 5.259 3.420 -0.4833 0.2596 -0.1626 37526TIP3 H169152 5.097 5.227 3.471 -1.5395 2.3320 -0.2801 37526TIP3 H269153 5.223 5.310 3.482 0.9620 -1.2405 -0.0609 37527TIP3 OH269154 2.308 4.765 4.381 0.1359 -0.4223 -0.3864 37527TIP3 H169155 2.286 4.734 4.294 -0.1680 -1.8376 0.1674 37527TIP3 H269156 2.239 4.828 4.403 -1.0268 -1.7022 -0.3078 37528TIP3 OH269157 2.781 6.892 5.069 0.0385 -0.5359 -0.0193 37528TIP3 H169158 2.836 6.814 5.072 0.4774 -0.2289 0.0488 37528TIP3 H269159 2.702 6.867 5.118 -0.5646 -1.4833 -1.4153 37529TIP3 OH269160 2.600 4.397 1.761 0.2693 -0.1530 -0.4862 37529TIP3 H169161 2.605 4.457 1.686 -0.7324 0.6531 0.0590 37529TIP3 H269162 2.509 4.401 1.789 0.3687 -1.3285 0.0779 37530TIP3 OH269163 7.845 4.456 11.740 0.0492 -0.9323 0.2188 37530TIP3 H169164 7.764 4.505 11.756 0.5700 0.2338 -0.5944 37530TIP3 H269165 7.816 4.365 11.731 -1.3688 -0.3674 -1.4599 37531TIP3 OH269166 3.525 4.365 3.568 -0.1850 0.3178 0.1649 37531TIP3 H169167 3.563 4.446 3.603 -0.3314 -0.2168 1.6085 37531TIP3 H269168 3.497 4.389 3.480 -1.5270 2.2736 1.0466 37532TIP3 OH269169 1.131 4.489 11.760 0.0747 -0.2205 0.1903 37532TIP3 H169170 1.051 4.437 11.747 -0.2916 0.2869 0.3576 37532TIP3 H269171 1.201 4.436 11.722 -0.1732 -1.1607 0.9902 37533TIP3 OH269172 0.783 7.130 3.304 -0.4599 -0.5978 0.4013 37533TIP3 H169173 0.724 7.106 3.375 0.4426 -0.8292 1.0820 37533TIP3 H269174 0.814 7.217 3.327 0.5753 -1.0589 0.8000 37534TIP3 OH269175 5.296 3.238 2.382 0.9286 0.0714 -0.0763 37534TIP3 H169176 5.340 3.158 2.354 -0.5004 -0.5582 -0.6033 37534TIP3 H269177 5.304 3.238 2.477 -0.4389 -1.5666 0.0825 37535TIP3 OH269178 10.720 1.213 2.977 -0.0097 0.0715 0.2525 37535TIP3 H169179 10.812 1.200 2.997 -0.1327 0.0973 0.8610 37535TIP3 H269180 10.702 1.153 2.905 0.5923 0.4168 -0.1883 37536TIP3 OH269181 10.134 7.529 13.180 0.1570 -0.1804 0.1255 37536TIP3 H169182 10.204 7.550 13.118 -0.1023 2.5214 0.5963 37536TIP3 H269183 10.174 7.541 13.267 0.1145 -2.4848 0.5258 37537TIP3 OH269184 1.936 3.297 4.870 0.0552 0.0229 -0.0535 37537TIP3 H169185 1.896 3.221 4.913 1.0965 0.2094 1.3002 37537TIP3 H269186 1.896 3.372 4.914 -1.1170 0.2920 -1.5226 37538TIP3 OH269187 2.395 4.655 11.911 0.3656 0.2191 0.3242 37538TIP3 H169188 2.312 4.628 11.948 0.5875 -0.2141 0.5096 37538TIP3 H269189 2.461 4.610 11.963 0.7218 0.6394 0.2478 37539TIP3 OH269190 2.382 1.485 3.967 -0.5216 0.2669 -0.1470 37539TIP3 H169191 2.367 1.523 4.053 0.0670 2.3176 -0.9034 37539TIP3 H269192 2.304 1.507 3.916 -1.4992 -2.1139 0.1652 37540TIP3 OH269193 9.910 3.677 2.545 0.6005 0.1149 0.2388 37540TIP3 H169194 9.877 3.652 2.631 -1.5867 0.8573 -0.3308 37540TIP3 H269195 9.996 3.715 2.563 0.7015 -0.8191 1.9393 37541TIP3 OH269196 9.495 2.120 12.394 -0.0833 0.1327 0.2269 37541TIP3 H169197 9.422 2.175 12.368 1.2144 0.9304 -1.9290 37541TIP3 H269198 9.569 2.179 12.402 0.8595 -0.9796 0.0280 37542TIP3 OH269199 2.442 10.725 4.680 -0.0371 0.4759 -0.3808 37542TIP3 H169200 2.491 10.729 4.762 -0.4188 -0.2030 -0.1128 37542TIP3 H269201 2.352 10.708 4.707 -0.4709 1.8981 -0.8585 37543TIP3 OH269202 8.085 8.700 9.812 -0.6342 0.1474 -0.7147 37543TIP3 H169203 8.136 8.725 9.889 0.1121 0.4352 -1.2907 37543TIP3 H269204 8.013 8.762 9.809 -1.1084 -0.3426 0.1853 37544TIP3 OH269205 2.092 0.704 0.937 -0.1281 0.3024 -0.3487 37544TIP3 H169206 2.149 0.730 1.010 -0.4576 -2.9971 1.2610 37544TIP3 H269207 2.150 0.658 0.876 -0.0497 2.1643 -1.7588 37545TIP3 OH269208 5.186 4.928 5.061 0.1425 0.2794 -0.3871 37545TIP3 H169209 5.113 4.988 5.049 -1.4430 -1.1732 1.2714 37545TIP3 H269210 5.264 4.978 5.037 -1.2974 2.2093 -1.2456 37546TIP3 OH269211 8.391 2.988 3.870 -0.1613 -0.0333 -0.0082 37546TIP3 H169212 8.367 2.938 3.791 -0.7109 0.7045 -0.3204 37546TIP3 H269213 8.481 3.016 3.853 0.0597 -0.6739 0.0542 37547TIP3 OH269214 6.196 10.663 4.833 -0.2551 0.0409 -0.6016 37547TIP3 H169215 6.231 10.720 4.901 -0.1694 -1.1188 0.3663 37547TIP3 H269216 6.256 10.588 4.832 -1.6784 -1.1504 -0.1530 37548TIP3 OH269217 1.156 11.226 2.994 0.0558 -0.3773 -0.2228 37548TIP3 H169218 1.083 11.284 3.018 0.1580 -0.1666 -0.4138 37548TIP3 H269219 1.155 11.157 3.060 1.1328 0.8881 1.1674 37549TIP3 OH269220 1.518 0.617 4.882 -0.3092 -0.5924 0.1720 37549TIP3 H169221 1.494 0.526 4.864 -1.0860 0.0128 -2.3176 37549TIP3 H269222 1.438 0.666 4.864 0.2593 0.6471 0.9133 37550TIP3 OH269223 11.498 8.676 2.714 0.2040 -0.1338 -0.2327 37550TIP3 H169224 11.534 8.729 2.642 1.3925 -1.6790 -0.8112 37550TIP3 H269225 11.509 8.586 2.685 1.0306 -0.8155 2.0543 37551TIP3 OH269226 11.196 0.123 3.642 -0.5826 0.2270 -0.7120 37551TIP3 H169227 11.281 0.136 3.683 -1.4564 1.5768 0.8088 37551TIP3 H269228 11.213 0.131 3.548 0.4838 4.2179 -0.3601 37552TIP3 OH269229 9.448 11.264 10.357 -0.2895 -0.6759 0.8872 37552TIP3 H169230 9.519 11.291 10.298 -2.7972 1.7366 -1.2763 37552TIP3 H269231 9.416 11.345 10.395 -2.8746 -1.4590 0.5747 37553TIP3 OH269232 0.626 3.961 2.402 0.2773 -0.2724 -0.3782 37553TIP3 H169233 0.667 3.968 2.316 1.2903 -1.0271 0.0271 37553TIP3 H269234 0.564 4.033 2.405 -1.7532 -1.7462 -2.7944 37554TIP3 OH269235 1.077 2.852 11.368 -0.1115 -0.5394 0.5922 37554TIP3 H169236 1.140 2.815 11.307 -0.4138 -2.0125 1.1266 37554TIP3 H269237 0.999 2.868 11.315 0.0902 -0.4602 0.3151 37555TIP3 OH269238 0.066 6.046 2.332 -0.2523 -0.3918 -0.0254 37555TIP3 H169239 0.152 6.075 2.362 0.4727 -0.7237 -1.6793 37555TIP3 H269240 0.025 6.126 2.297 -0.3312 -0.3665 0.1255 37556TIP3 OH269241 11.306 3.704 3.323 0.1930 0.0541 -0.5936 37556TIP3 H169242 11.397 3.673 3.323 0.8266 1.7200 -2.8371 37556TIP3 H269243 11.309 3.790 3.281 -2.5237 -0.1314 -1.3672 37557TIP3 OH269244 6.626 1.613 1.933 0.0323 -0.2816 -0.0789 37557TIP3 H169245 6.568 1.559 1.987 -0.1694 -2.7775 -2.5795 37557TIP3 H269246 6.713 1.573 1.944 -0.0680 -1.0396 -1.7415 37558TIP3 OH269247 3.739 5.663 3.780 -0.0159 -0.0500 -0.3308 37558TIP3 H169248 3.686 5.738 3.807 0.5488 0.7718 -1.4255 37558TIP3 H269249 3.828 5.699 3.769 0.2923 -0.9005 -0.7359 37559TIP3 OH269250 6.689 2.389 4.436 -0.0780 -0.2433 0.3493 37559TIP3 H169251 6.649 2.431 4.359 2.5029 0.1380 -0.8935 37559TIP3 H269252 6.733 2.461 4.481 0.3611 -0.8557 0.9087 37560TIP3 OH269253 1.928 6.862 3.248 -0.2462 0.2778 -0.2406 37560TIP3 H169254 1.985 6.822 3.314 -0.1719 -0.0897 -0.5249 37560TIP3 H269255 1.981 6.935 3.213 0.6283 -0.8976 -1.4807 37561TIP3 OH269256 3.589 1.121 4.605 0.4106 0.4415 -0.3343 37561TIP3 H169257 3.598 1.212 4.633 1.1312 0.3337 -0.2003 37561TIP3 H269258 3.626 1.070 4.678 -2.2214 -0.1125 0.7526 37562TIP3 OH269259 1.896 2.439 2.708 0.2729 0.7376 0.4821 37562TIP3 H169260 1.913 2.525 2.744 -0.0493 0.8007 0.4881 37562TIP3 H269261 1.828 2.402 2.765 -1.0591 1.2790 -0.6771 37563TIP3 OH269262 6.232 0.912 0.063 0.1274 -0.0726 -0.0929 37563TIP3 H169263 6.156 0.871 0.022 0.0953 1.5252 -1.7415 37563TIP3 H269264 6.210 0.915 0.156 -1.3844 -0.5552 -0.4057 37564TIP3 OH269265 6.690 1.697 3.962 -0.2912 -0.3363 0.1267 37564TIP3 H169266 6.774 1.692 4.006 -0.1116 0.2602 -0.1377 37564TIP3 H269267 6.705 1.657 3.876 0.0385 0.8414 -0.3737 37565TIP3 OH269268 8.332 0.109 3.466 0.0653 0.3068 -1.1505 37565TIP3 H169269 8.409 0.056 3.447 -1.2964 -1.6610 -1.4345 37565TIP3 H269270 8.345 0.141 3.555 -0.7628 -3.8308 0.6946 37566TIP3 OH269271 9.885 6.706 3.079 -0.8496 -0.1223 0.1323 37566TIP3 H169272 9.921 6.794 3.096 0.2575 -0.8178 1.6085 37566TIP3 H269273 9.946 6.647 3.122 -1.6859 -1.6317 -0.6815 37567TIP3 OH269274 9.489 2.172 4.851 0.1718 0.1005 -0.0338 37567TIP3 H169275 9.552 2.194 4.783 -0.0619 0.6809 -0.0681 37567TIP3 H269276 9.507 2.235 4.922 0.5187 -0.5942 0.5051 37568TIP3 OH269277 1.910 10.986 4.569 -0.1687 -0.1329 0.0633 37568TIP3 H169278 1.839 11.038 4.530 0.1499 -0.2162 -0.6471 37568TIP3 H269279 1.925 11.025 4.655 -0.0936 0.8021 -0.3697 37569TIP3 OH269280 11.104 2.831 10.739 -0.2366 -0.3344 0.2847 37569TIP3 H169281 11.125 2.748 10.781 -1.1110 -0.4992 0.4235 37569TIP3 H269282 11.045 2.874 10.801 1.2606 0.9951 0.8392 37570TIP3 OH269283 5.998 3.111 0.662 -0.1626 0.2243 0.0645 37570TIP3 H169284 6.005 3.181 0.597 -0.4543 1.5107 1.3565 37570TIP3 H269285 6.069 3.127 0.723 0.3640 -1.2133 -0.1355 37571TIP3 OH269286 9.371 3.323 3.466 0.0978 0.3845 0.9952 37571TIP3 H169287 9.424 3.245 3.448 0.4417 0.6821 0.6879 37571TIP3 H269288 9.291 3.289 3.505 -0.2746 -0.2150 -0.2404 37572TIP3 OH269289 8.879 9.436 2.532 0.5399 0.0670 -0.0109 37572TIP3 H169290 8.831 9.505 2.484 -0.3799 -0.8917 -0.5316 37572TIP3 H269291 8.951 9.482 2.574 1.3485 1.0075 -2.2355 37573TIP3 OH269292 11.041 8.705 0.843 0.0659 0.1851 0.2086 37573TIP3 H169293 11.046 8.652 0.764 1.2430 0.2905 0.1964 37573TIP3 H269294 11.100 8.778 0.827 -0.1073 0.5030 0.9691 37574TIP3 OH269295 5.720 1.882 12.519 -0.0303 0.1771 -0.0076 37574TIP3 H169296 5.784 1.927 12.465 -1.6712 1.8964 -0.6445 37574TIP3 H269297 5.640 1.935 12.511 -0.9183 -0.6131 2.4874 37575TIP3 OH269298 7.089 1.615 2.836 0.5032 0.2683 -0.5637 37575TIP3 H169299 7.102 1.705 2.867 0.7976 -0.1435 0.5325 37575TIP3 H269300 7.175 1.574 2.848 -0.1282 -0.7049 0.7985 37576TIP3 OH269301 8.833 1.906 0.369 -0.7208 0.1285 0.5721 37576TIP3 H169302 8.810 1.827 0.418 -0.8657 0.6584 1.3584 37576TIP3 H269303 8.838 1.876 0.278 -1.5659 -0.6266 0.7599 37577TIP3 OH269304 0.403 1.222 2.995 -0.1156 -0.5726 0.6074 37577TIP3 H169305 0.436 1.135 2.973 0.6287 -0.3274 0.7085 37577TIP3 H269306 0.423 1.276 2.918 -0.6636 -0.5110 0.5050 37578TIP3 OH269307 10.022 1.596 5.138 0.0704 0.1372 -0.6789 37578TIP3 H169308 9.936 1.586 5.097 -0.1118 0.2837 -0.3444 37578TIP3 H269309 10.017 1.543 5.217 0.3788 -0.0560 -0.7898 37579TIP3 OH269310 10.779 0.660 0.933 -0.4227 -0.1994 0.0701 37579TIP3 H169311 10.732 0.714 0.870 0.1831 0.9008 0.5246 37579TIP3 H269312 10.870 0.661 0.903 -0.2033 -0.0259 0.7053 37580TIP3 OH269313 1.569 2.390 2.339 -0.0698 -0.6277 -0.2415 37580TIP3 H169314 1.526 2.452 2.397 0.1544 -2.3817 1.9613 37580TIP3 H269315 1.641 2.353 2.392 0.7391 -1.6456 -1.9577 37581TIP3 OH269316 3.141 2.292 2.382 0.1396 0.8040 -0.3376 37581TIP3 H169317 3.168 2.200 2.372 1.8900 1.3052 -0.5661 37581TIP3 H269318 3.119 2.300 2.475 -3.2847 -0.6036 -0.8809 37582TIP3 OH269319 3.660 3.177 2.721 -0.3581 0.3550 0.2991 37582TIP3 H169320 3.696 3.187 2.633 0.4173 0.3433 0.6056 37582TIP3 H269321 3.707 3.102 2.758 0.8964 1.6538 1.4745 37583TIP3 OH269322 5.900 1.870 3.488 -0.2112 -0.3382 -0.5190 37583TIP3 H169323 5.870 1.788 3.527 0.0547 0.2688 0.9992 37583TIP3 H269324 5.900 1.852 3.393 -1.3552 -1.6655 -0.2968 37584TIP3 OH269325 0.359 5.758 3.529 -0.2382 -0.2556 -0.0723 37584TIP3 H169326 0.276 5.768 3.575 -1.2668 -3.3395 -1.0463 37584TIP3 H269327 0.340 5.785 3.439 -0.6498 -2.2387 -0.6276 37585TIP3 OH269328 8.768 2.586 9.197 -0.2451 -0.3015 0.3910 37585TIP3 H169329 8.685 2.539 9.198 -0.3261 -0.1692 1.4594 37585TIP3 H269330 8.815 2.550 9.122 -1.1454 -0.5827 -0.0574 37586TIP3 OH269331 4.966 2.403 3.225 -0.3918 0.2491 -0.4516 37586TIP3 H169332 4.898 2.346 3.191 -1.2493 0.9401 0.0546 37586TIP3 H269333 4.928 2.442 3.304 1.1365 -0.4851 0.7033 37587TIP3 OH269334 8.368 2.723 2.805 -0.0785 -0.4576 0.5476 37587TIP3 H169335 8.337 2.769 2.883 -1.2627 -0.5601 0.1593 37587TIP3 H269336 8.308 2.649 2.795 -0.8043 0.3056 -1.2025 37588TIP3 OH269337 3.076 4.447 2.621 0.2522 0.0692 -0.0090 37588TIP3 H169338 2.988 4.411 2.615 0.5691 -0.9057 0.8904 37588TIP3 H269339 3.073 4.506 2.697 0.4758 -0.2860 0.2786 37589TIP3 OH269340 7.789 7.849 3.209 0.4151 0.3891 0.1258 37589TIP3 H169341 7.775 7.793 3.285 1.7636 -1.7849 -1.1200 37589TIP3 H269342 7.860 7.807 3.160 0.0150 2.0148 -2.0315 37590TIP3 OH269343 4.311 7.078 3.303 0.2490 -0.3071 0.0651 37590TIP3 H169344 4.271 6.992 3.306 -0.7429 0.1685 1.5597 37590TIP3 H269345 4.268 7.122 3.229 0.3928 -0.9002 -0.3810 37591TIP3 OH269346 4.655 9.855 0.796 -0.0894 0.2807 -0.3184 37591TIP3 H169347 4.691 9.915 0.860 0.7234 -1.0484 0.5083 37591TIP3 H269348 4.611 9.912 0.732 0.2680 1.7029 0.6551 37592TIP3 OH269349 6.230 4.067 1.853 0.5133 -0.3951 -0.3893 37592TIP3 H169350 6.303 4.004 1.860 0.3824 -0.5591 -0.4874 37592TIP3 H269351 6.233 4.096 1.761 1.2223 0.5330 -0.0861 37593TIP3 OH269352 1.491 2.359 4.407 -0.3660 -0.7447 0.1952 37593TIP3 H169353 1.512 2.271 4.438 -2.4910 -1.1242 0.6791 37593TIP3 H269354 1.487 2.351 4.312 1.7080 -0.6017 0.0507 37594TIP3 OH269355 6.041 8.720 2.853 0.1137 0.2074 -0.2170 37594TIP3 H169356 5.956 8.688 2.884 -0.8072 0.0843 -2.6489 37594TIP3 H269357 6.021 8.804 2.812 1.7512 1.7585 1.9082 37595TIP3 OH269358 7.850 6.011 4.466 0.7727 -0.4258 -0.1312 37595TIP3 H169359 7.841 6.025 4.560 -0.8361 1.2387 -0.4698 37595TIP3 H269360 7.778 5.951 4.444 1.6843 -1.5260 -0.1989 37596TIP3 OH269361 4.427 9.536 10.169 0.0478 -0.1867 0.3850 37596TIP3 H169362 4.368 9.470 10.204 1.1123 -0.6386 1.4181 37596TIP3 H269363 4.483 9.488 10.108 -1.0621 0.3765 -1.1449 37597TIP3 OH269364 11.057 1.269 3.192 -0.1298 0.8034 -0.2989 37597TIP3 H169365 10.982 1.276 3.251 0.0151 0.9601 -0.1298 37597TIP3 H269366 11.024 1.224 3.115 0.1833 -1.3794 0.7558 37598TIP3 OH269367 10.586 2.373 3.607 0.0308 0.4810 0.1787 37598TIP3 H169368 10.522 2.404 3.671 0.5772 0.7777 0.5892 37598TIP3 H269369 10.583 2.277 3.615 -0.3269 0.4935 0.2219 37599TIP3 OH269370 6.097 9.915 3.113 0.3404 0.1855 0.1680 37599TIP3 H169371 6.138 9.893 3.029 -1.2503 -0.3491 -0.5142 37599TIP3 H269372 6.004 9.897 3.099 0.1139 -0.5493 2.2652 37600TIP3 OH269373 3.692 2.876 2.702 0.1750 -0.1549 -0.1424 37600TIP3 H169374 3.638 2.841 2.773 -1.3921 -0.2293 -1.3221 37600TIP3 H269375 3.773 2.903 2.745 -0.3483 -1.0680 1.5154 37601TIP3 OH269376 8.826 8.892 9.322 0.5671 -0.4909 -0.3515 37601TIP3 H169377 8.916 8.916 9.343 0.3152 0.1062 0.0602 37601TIP3 H269378 8.832 8.802 9.289 1.7385 0.5377 -3.3096 37602TIP3 OH269379 9.443 2.836 4.254 -0.4660 -0.3456 -0.0034 37602TIP3 H169380 9.393 2.788 4.188 -0.9487 1.9702 -1.3973 37602TIP3 H269381 9.379 2.856 4.322 -0.3411 -1.2631 0.4133 37603TIP3 OH269382 10.164 8.524 1.195 0.1626 0.0957 0.4389 37603TIP3 H169383 10.115 8.461 1.247 -0.5877 0.3696 0.0677 37603TIP3 H269384 10.159 8.490 1.105 -0.0965 0.5853 0.2643 37604TIP3 OH269385 5.503 2.362 12.362 0.1761 -0.2676 0.6792 37604TIP3 H169386 5.415 2.327 12.351 0.2271 0.0530 -1.0590 37604TIP3 H269387 5.523 2.402 12.278 2.4518 -1.3788 0.6236 37605TIP3 OH269388 6.260 0.431 2.596 0.1828 -0.6131 -0.3627 37605TIP3 H169389 6.293 0.395 2.679 0.1790 -2.5807 -1.1810 37605TIP3 H269390 6.220 0.515 2.622 -0.3015 -1.4094 1.7068 37606TIP3 OH269391 0.906 1.924 1.514 -0.5084 0.6747 0.3421 37606TIP3 H169392 0.879 1.854 1.455 1.2625 1.4594 -1.5468 37606TIP3 H269393 0.921 1.999 1.456 0.5763 1.7218 1.9051 37607TIP3 OH269394 4.639 1.250 13.341 -0.0880 0.1126 0.3493 37607TIP3 H169395 4.565 1.247 13.402 1.3398 0.2273 2.1929 37607TIP3 H269396 4.677 1.162 13.346 0.1481 0.1817 -0.2412 37608TIP3 OH269397 1.394 6.217 3.163 0.5097 -0.1214 0.6089 37608TIP3 H169398 1.330 6.281 3.195 -1.0509 -2.3858 2.3120 37608TIP3 H269399 1.390 6.226 3.068 -1.1679 0.9212 0.7217 37609TIP3 OH269400 1.833 6.500 2.423 0.3080 0.0516 0.1410 37609TIP3 H169401 1.755 6.473 2.375 0.8606 -0.4047 -0.5248 37609TIP3 H269402 1.809 6.491 2.515 -1.2476 2.3450 0.0132 37610TIP3 OH269403 5.642 0.536 1.576 -0.1792 0.7478 0.4051 37610TIP3 H169404 5.728 0.503 1.603 -0.1106 0.6024 0.0171 37610TIP3 H269405 5.618 0.482 1.501 -0.1624 1.4201 -0.1006 37611TIP3 OH269406 9.568 6.855 13.142 -0.1246 0.6996 -0.2890 37611TIP3 H169407 9.555 6.947 13.165 -0.9859 0.3591 0.6677 37611TIP3 H269408 9.655 6.852 13.103 -0.7066 2.1863 -1.8594 37612TIP3 OH269409 5.942 3.323 10.104 -0.1297 -0.2727 0.5278 37612TIP3 H169410 5.916 3.231 10.112 -0.1982 -0.2153 0.9705 37612TIP3 H269411 5.866 3.373 10.134 1.6054 -0.1217 5.4990 37613TIP3 OH269412 2.376 11.265 3.480 -0.3691 0.8392 -0.4167 37613TIP3 H169413 2.423 11.293 3.401 -0.9235 0.8036 -0.7672 37613TIP3 H269414 2.440 11.275 3.551 0.4450 -0.0246 -0.9983 37614TIP3 OH269415 4.539 2.807 12.641 0.0481 -0.6708 0.6660 37614TIP3 H169416 4.548 2.770 12.728 -1.3856 -1.2833 0.5712 37614TIP3 H269417 4.542 2.731 12.582 1.1287 -0.2591 0.1423 37615TIP3 OH269418 4.049 10.055 9.072 -0.6798 -0.0876 0.5104 37615TIP3 H169419 4.057 10.083 9.163 -0.1652 2.9434 -0.3449 37615TIP3 H269420 4.002 10.127 9.029 -0.1000 -0.9928 -1.7968 37616TIP3 OH269421 9.200 0.734 5.301 0.7397 0.1614 -0.3238 37616TIP3 H169422 9.168 0.791 5.371 0.1049 -1.9693 1.2259 37616TIP3 H269423 9.281 0.697 5.335 -0.6267 -2.5132 0.3005 37617TIP3 OH269424 10.318 1.650 4.477 -0.3934 0.5021 -0.2283 37617TIP3 H169425 10.401 1.693 4.461 1.1369 -2.6862 -1.7986 37617TIP3 H269426 10.269 1.661 4.396 -1.3033 1.8314 0.4682 37618TIP3 OH269427 1.571 6.463 3.856 -0.7192 -0.1058 -0.4101 37618TIP3 H169428 1.612 6.531 3.909 0.6208 -2.8847 2.4098 37618TIP3 H269429 1.498 6.508 3.813 -1.0911 2.7110 2.7104 37619TIP3 OH269430 4.608 3.532 3.270 -0.3723 0.3204 -0.3148 37619TIP3 H169431 4.687 3.478 3.266 -0.1585 0.6790 -1.1527 37619TIP3 H269432 4.569 3.511 3.355 0.7383 0.3038 0.2099 37620TIP3 OH269433 1.165 4.087 13.117 0.0943 -0.3179 -0.5499 37620TIP3 H169434 1.240 4.091 13.057 -1.1577 0.4548 -2.1675 37620TIP3 H269435 1.101 4.034 13.070 -1.1182 0.7431 -0.1374 37621TIP3 OH269436 1.849 1.607 3.256 -0.0053 -0.1343 0.1850 37621TIP3 H169437 1.805 1.649 3.331 -0.5932 1.3485 -0.9441 37621TIP3 H269438 1.898 1.535 3.295 -0.4003 0.5107 1.9962 37622TIP3 OH269439 0.777 3.689 2.235 -0.5740 0.3245 0.3448 37622TIP3 H169440 0.859 3.729 2.204 0.1095 -1.8757 -0.9762 37622TIP3 H269441 0.786 3.686 2.330 1.8312 -1.5806 0.1508 37623TIP3 OH269442 4.500 3.094 4.831 0.9724 -0.0092 -0.6152 37623TIP3 H169443 4.486 3.189 4.831 0.0772 -0.1068 0.8618 37623TIP3 H269444 4.545 3.076 4.913 1.4198 -0.8336 -1.0304 37624TIP3 OH269445 6.115 4.293 0.888 -0.1913 -0.3802 0.3594 37624TIP3 H169446 6.056 4.313 0.960 -1.0333 -1.9906 0.1342 37624TIP3 H269447 6.193 4.257 0.930 0.1478 0.5453 0.5637 37625TIP3 OH269448 4.194 3.996 4.964 0.4451 -0.4456 -0.7021 37625TIP3 H169449 4.167 3.915 5.006 1.3265 -1.3667 -1.8558 37625TIP3 H269450 4.235 3.969 4.882 1.8620 1.0868 -0.5602 37626TIP3 OH269451 11.108 0.893 2.506 0.0487 -0.3472 -0.0852 37626TIP3 H169452 11.088 0.829 2.575 1.6876 -1.0732 -0.2485 37626TIP3 H269453 11.180 0.854 2.457 -1.2804 -0.0030 -2.4619 37627TIP3 OH269454 3.597 3.325 4.840 -0.0954 0.2457 0.3808 37627TIP3 H169455 3.540 3.401 4.842 -0.0038 0.3187 2.7795 37627TIP3 H269456 3.552 3.261 4.784 -0.1544 2.0020 -1.7026 37628TIP3 OH269457 8.454 3.392 13.547 0.1548 -0.5357 -0.2352 37628TIP3 H169458 8.395 3.334 13.497 -1.1534 -0.5376 1.2209 37628TIP3 H269459 8.417 3.392 13.636 0.2056 2.3920 -0.1344 37629TIP3 OH269460 3.901 7.885 1.682 0.3175 -0.3493 -0.1799 37629TIP3 H169461 3.822 7.834 1.667 -0.8369 0.6399 2.1448 37629TIP3 H269462 3.961 7.824 1.725 0.4573 -0.8052 -0.9929 37630TIP3 OH269463 11.130 9.276 10.638 -0.0546 -0.5806 -0.5359 37630TIP3 H169464 11.091 9.201 10.593 -0.3237 0.8964 -2.9392 37630TIP3 H269465 11.057 9.336 10.650 0.2802 -0.4188 0.8144 37631TIP3 OH269466 2.693 0.279 1.470 -0.0007 0.8985 0.5489 37631TIP3 H169467 2.764 0.238 1.519 0.4299 -0.0892 -0.8533 37631TIP3 H269468 2.662 0.212 1.410 1.1219 2.6942 -2.2539 37632TIP3 OH269469 8.220 2.180 0.633 -0.0919 0.1722 0.4568 37632TIP3 H169470 8.137 2.147 0.668 -0.3155 -0.8110 -0.9237 37632TIP3 H269471 8.196 2.258 0.584 -0.3937 -0.6412 -0.7529 37633TIP3 OH269472 8.815 4.660 2.625 0.0946 0.1545 -0.4034 37633TIP3 H169473 8.805 4.648 2.531 -2.2686 -2.0457 0.0052 37633TIP3 H269474 8.885 4.601 2.650 -0.7678 -0.9574 -0.5355 37634TIP3 OH269475 4.496 5.006 3.878 0.0084 -0.3936 -0.3763 37634TIP3 H169476 4.507 5.084 3.823 -0.2810 -0.6906 -0.8678 37634TIP3 H269477 4.482 4.935 3.815 -0.3409 -0.7358 0.0871 37635TIP3 OH269478 2.891 1.502 1.968 0.1434 0.3507 -0.3857 37635TIP3 H169479 2.897 1.452 1.887 -0.4429 -0.4645 0.0665 37635TIP3 H269480 2.887 1.594 1.939 2.4572 0.2675 -1.1688 37636TIP3 OH269481 1.704 2.413 2.894 0.2764 0.0004 -0.7894 37636TIP3 H169482 1.611 2.424 2.876 0.2577 -0.1106 -0.7650 37636TIP3 H269483 1.734 2.499 2.923 0.3828 0.2655 -1.6805 37637TIP3 OH269484 6.655 6.427 3.129 0.0804 0.2476 -0.4129 37637TIP3 H169485 6.588 6.432 3.060 0.4981 0.1515 -0.8338 37637TIP3 H269486 6.734 6.396 3.083 0.2329 -0.2950 0.2039 37638TIP3 OH269487 11.637 2.612 3.233 0.2812 -0.7937 0.1971 37638TIP3 H169488 11.585 2.687 3.260 -0.9660 -0.5873 -2.4964 37638TIP3 H269489 11.604 2.539 3.285 -0.3231 -0.0080 0.9367 37639TIP3 OH269490 9.894 10.475 2.155 0.0442 -0.3238 0.4626 37639TIP3 H169491 9.864 10.542 2.215 2.1276 0.5634 0.6253 37639TIP3 H269492 9.895 10.394 2.206 0.1320 0.0841 1.1123 37640TIP3 OH269493 6.200 2.554 0.096 -0.5464 -0.5641 -0.5456 37640TIP3 H169494 6.269 2.579 0.157 -1.5708 0.4804 0.2207 37640TIP3 H269495 6.209 2.616 0.023 -1.6236 0.6317 0.2851 37641TIP3 OH269496 1.588 10.275 3.509 0.1836 0.4456 -0.4429 37641TIP3 H169497 1.605 10.322 3.590 0.6248 -1.4990 0.6535 37641TIP3 H269498 1.495 10.251 3.514 0.1506 0.5351 -0.6274 37642TIP3 OH269499 8.911 2.571 12.518 0.8680 -0.1696 0.0294 37642TIP3 H169500 8.848 2.643 12.512 1.8274 0.7678 0.9524 37642TIP3 H269501 8.857 2.494 12.535 -0.2520 0.1373 -1.8028 37643TIP3 OH269502 3.758 10.073 12.174 -0.1333 0.2258 -0.3994 37643TIP3 H169503 3.806 9.990 12.180 -0.5603 -0.0549 -0.8090 37643TIP3 H269504 3.706 10.065 12.094 -1.7094 0.0784 0.6070 37644TIP3 OH269505 10.714 11.306 2.916 0.2155 0.3758 -0.2934 37644TIP3 H169506 10.803 11.306 2.951 0.0798 -0.0495 0.0679 37644TIP3 H269507 10.667 11.245 2.972 0.1442 -0.8459 -1.6416 37645TIP3 OH269508 6.475 4.635 0.014 0.0880 -0.3602 0.4940 37645TIP3 H169509 6.512 4.684 0.088 2.0406 -1.7300 0.4999 37645TIP3 H269510 6.542 4.571 -0.008 -0.5762 -0.2441 -2.2667 37646TIP3 OH269511 6.748 8.585 0.165 -0.2806 0.2708 0.2937 37646TIP3 H169512 6.702 8.568 0.247 -0.1547 -0.9221 0.1413 37646TIP3 H269513 6.683 8.569 0.097 -0.4647 1.5391 0.1492 37647TIP3 OH269514 3.431 9.832 1.544 -0.0975 0.3746 0.6252 37647TIP3 H169515 3.521 9.799 1.545 -0.5730 -0.9865 0.6800 37647TIP3 H269516 3.438 9.919 1.504 1.3009 0.5113 1.1084 37648TIP3 OH269517 4.004 0.913 5.410 0.5515 -0.1545 0.1666 37648TIP3 H169518 4.076 0.861 5.375 -0.2023 -1.9320 1.1467 37648TIP3 H269519 3.943 0.849 5.446 -1.2665 1.3239 -0.1268 37649TIP3 OH269520 2.065 7.441 12.578 -0.1919 -0.0176 -0.0727 37649TIP3 H169521 2.065 7.345 12.577 1.2797 -0.0995 1.9225 37649TIP3 H269522 2.117 7.466 12.502 -0.7794 -0.7783 -0.7413 37650TIP3 OH269523 2.481 4.015 2.396 -0.0846 0.1389 0.1087 37650TIP3 H169524 2.529 4.081 2.446 0.1095 -0.8885 1.3081 37650TIP3 H269525 2.542 3.942 2.388 -1.4126 -1.2358 1.7446 37651TIP3 OH269526 8.457 2.602 1.438 0.3562 0.4787 0.0920 37651TIP3 H169527 8.484 2.690 1.463 -1.2671 0.6910 1.2268 37651TIP3 H269528 8.497 2.545 1.503 1.5552 0.3210 -0.7458 37652TIP3 OH269529 3.426 2.064 11.780 -0.0239 -0.1376 0.2755 37652TIP3 H169530 3.429 2.026 11.692 1.7372 -0.7234 0.5540 37652TIP3 H269531 3.358 2.131 11.775 -2.2678 -2.3062 -0.6424 37653TIP3 OH269532 6.734 7.720 3.446 -0.4222 -0.2935 -0.6843 37653TIP3 H169533 6.659 7.760 3.403 -1.0679 0.3819 0.9712 37653TIP3 H269534 6.696 7.655 3.505 0.3960 -0.9167 -0.8181 37654TIP3 OH269535 4.909 9.418 3.646 -0.2640 -0.0243 0.2177 37654TIP3 H169536 4.886 9.347 3.586 0.2533 0.4468 -0.5594 37654TIP3 H269537 4.990 9.455 3.610 1.0626 -0.8342 2.1526 37655TIP3 OH269538 9.522 11.521 1.943 0.0087 -0.7236 -0.2708 37655TIP3 H169539 9.457 11.522 1.873 -0.1677 -1.2264 -0.1201 37655TIP3 H269540 9.501 11.442 1.994 1.5228 -1.6105 -0.9541 37656TIP3 OH269541 3.475 9.918 4.044 -0.3316 0.4959 0.2922 37656TIP3 H169542 3.478 10.014 4.043 -0.9458 0.5131 0.1407 37656TIP3 H269543 3.449 9.894 3.955 2.8446 0.0567 -0.6623 37657TIP3 OH269544 11.073 5.477 1.233 -0.3936 -0.3377 -0.3656 37657TIP3 H169545 11.116 5.538 1.293 -0.6396 1.4211 -1.8961 37657TIP3 H269546 11.135 5.463 1.162 -0.2697 -2.0625 0.0429 37658TIP3 OH269547 5.823 10.395 0.781 0.6194 0.0586 0.7626 37658TIP3 H169548 5.903 10.393 0.833 -0.3608 -1.0423 2.3024 37658TIP3 H269549 5.831 10.320 0.723 2.3924 2.1100 -1.8932 37659TIP3 OH269550 8.742 4.071 4.196 0.1894 0.4699 0.4648 37659TIP3 H169551 8.666 4.027 4.234 -0.9872 1.9639 -0.0660 37659TIP3 H269552 8.706 4.147 4.151 1.9826 1.0542 -0.0742 37660TIP3 OH269553 8.885 4.262 1.132 0.0362 0.2026 0.2020 37660TIP3 H169554 8.903 4.171 1.111 0.8136 -0.0367 1.7659 37660TIP3 H269555 8.790 4.269 1.131 -0.0473 -0.7783 0.6973 37661TIP3 OH269556 1.826 4.848 1.224 -0.5905 0.0154 -1.1618 37661TIP3 H169557 1.888 4.812 1.161 -1.1945 -1.4159 -0.9682 37661TIP3 H269558 1.850 4.808 1.308 -1.6569 -0.4251 -1.0508 37662TIP3 OH269559 4.080 6.653 13.410 0.4100 0.4631 0.1475 37662TIP3 H169560 4.124 6.660 13.495 0.0125 -1.9681 0.6136 37662TIP3 H269561 4.039 6.567 13.411 -0.5773 0.8406 -2.0822 37663TIP3 OH269562 6.580 9.938 11.704 0.2288 -0.3201 -0.1348 37663TIP3 H169563 6.657 9.994 11.711 -0.5430 1.0562 -1.7991 37663TIP3 H269564 6.573 9.920 11.610 -0.7271 -1.5492 0.1475 37664TIP3 OH269565 8.903 4.118 2.706 -0.0406 -0.5571 0.3067 37664TIP3 H169566 8.984 4.164 2.687 -0.1498 -0.6118 -0.3113 37664TIP3 H269567 8.929 4.026 2.716 0.0541 -0.4902 0.6871 37665TIP3 OH269568 3.522 5.419 12.796 0.4773 -0.6252 0.3915 37665TIP3 H169569 3.570 5.497 12.767 -0.1884 -0.3437 0.0001 37665TIP3 H269570 3.439 5.423 12.747 1.3251 -2.7909 -1.3734 37666TIP3 OH269571 4.725 2.314 4.136 0.5458 -0.4680 -0.5731 37666TIP3 H169572 4.649 2.281 4.183 0.9769 -0.1350 0.3846 37666TIP3 H269573 4.786 2.240 4.133 0.7887 -0.3007 0.0032 37667TIP3 OH269574 3.120 10.174 0.413 -0.0019 0.6705 0.0659 37667TIP3 H169575 3.118 10.192 0.507 1.0638 -0.4343 0.3243 37667TIP3 H269576 3.081 10.087 0.404 -0.1025 0.7711 -0.5109 37668TIP3 OH269577 8.404 10.307 12.872 -0.0734 -0.0573 0.7198 37668TIP3 H169578 8.359 10.250 12.809 0.4930 0.3304 -0.0468 37668TIP3 H269579 8.349 10.385 12.877 0.7507 0.6437 -0.6235 37669TIP3 OH269580 5.569 1.925 2.910 -0.1084 -0.4542 0.4106 37669TIP3 H169581 5.630 1.914 2.838 -2.1324 -1.9957 -1.2092 37669TIP3 H269582 5.611 1.883 2.985 0.3191 -2.6534 -0.9782 37670TIP3 OH269583 10.639 1.797 1.160 -0.4101 0.2806 0.6142 37670TIP3 H169584 10.720 1.817 1.113 -0.8324 1.7682 0.4956 37670TIP3 H269585 10.641 1.701 1.170 0.6815 0.1477 -0.6025 37671TIP3 OH269586 4.539 3.282 4.267 -0.5765 -0.1103 -0.3043 37671TIP3 H169587 4.610 3.221 4.247 -0.0063 0.1544 0.8092 37671TIP3 H269588 4.578 3.368 4.251 -0.6922 0.0306 0.1772 37672TIP3 OH269589 9.951 8.288 8.637 0.1155 -0.0007 0.3468 37672TIP3 H169590 9.877 8.244 8.596 0.0824 0.1939 0.1955 37672TIP3 H269591 10.018 8.290 8.568 0.7785 -1.4364 0.9126 37673TIP3 OH269592 3.657 11.482 5.199 0.0482 0.4324 0.0967 37673TIP3 H169593 3.585 11.514 5.254 -0.7757 1.4217 -1.4709 37673TIP3 H269594 3.615 11.422 5.138 1.0354 -1.0620 0.8357 37674TIP3 OH269595 10.322 0.426 11.695 -0.0442 0.4017 -0.0600 37674TIP3 H169596 10.278 0.373 11.629 -1.2024 2.5673 -1.1249 37674TIP3 H269597 10.402 0.456 11.651 -0.2226 0.8775 -0.0599 37675TIP3 OH269598 4.555 8.171 0.279 -0.2948 -0.8679 -0.8692 37675TIP3 H169599 4.494 8.127 0.219 -0.6231 -0.0317 -1.1803 37675TIP3 H269600 4.642 8.145 0.249 -0.4917 -2.1182 -0.3904 37676TIP3 OH269601 1.553 2.263 3.333 0.0983 -0.4922 -0.9686 37676TIP3 H169602 1.612 2.210 3.279 -0.2875 -0.1852 -1.7047 37676TIP3 H269603 1.549 2.217 3.417 1.5127 -0.4317 -0.8451 37677TIP3 OH269604 0.314 1.764 3.302 0.1316 -0.6286 0.4384 37677TIP3 H169605 0.239 1.791 3.355 0.0818 -0.4001 0.2544 37677TIP3 H269606 0.276 1.711 3.232 0.0750 -0.0367 0.0162 37678TIP3 OH269607 2.113 2.929 2.430 0.2844 0.2204 0.4997 37678TIP3 H169608 2.065 2.963 2.355 0.8148 1.5426 0.7193 37678TIP3 H269609 2.070 2.846 2.452 0.0462 -0.1209 -1.1667 37679TIP3 OH269610 7.106 2.130 4.364 -0.0624 0.4180 -0.5000 37679TIP3 H169611 7.067 2.187 4.298 1.0628 0.8258 -0.8469 37679TIP3 H269612 7.100 2.042 4.327 1.1168 0.7104 -1.4752 37680TIP3 OH269613 5.372 0.577 2.280 0.0804 0.2302 -0.6631 37680TIP3 H169614 5.451 0.557 2.331 -0.7986 1.0842 1.1463 37680TIP3 H269615 5.400 0.569 2.189 1.8675 -0.9152 -0.0824 37681TIP3 OH269616 3.881 2.374 3.888 -0.5383 -0.5444 0.1463 37681TIP3 H169617 3.807 2.354 3.830 -0.9828 -0.4286 0.6644 37681TIP3 H269618 3.958 2.364 3.833 -1.0321 1.2934 -0.9595 37682TIP3 OH269619 8.677 6.928 4.050 -0.3065 0.2061 0.3979 37682TIP3 H169620 8.753 6.976 4.016 0.1766 -1.4869 -1.0057 37682TIP3 H269621 8.659 6.861 3.985 -3.3913 0.8835 0.4142 37683TIP3 OH269622 3.372 6.040 4.768 -0.6039 0.8504 0.0119 37683TIP3 H169623 3.392 5.949 4.748 -0.3103 1.0976 -0.8442 37683TIP3 H269624 3.277 6.042 4.779 -0.6377 0.4945 -0.2026 37684TIP3 OH269625 11.495 0.177 1.602 -0.4132 0.0066 0.1802 37684TIP3 H169626 11.482 0.263 1.642 0.9530 0.4495 -0.2804 37684TIP3 H269627 11.589 0.171 1.587 -0.1087 -2.5303 2.3022 37685TIP3 OH269628 3.927 3.923 4.146 -0.3270 0.4977 0.3625 37685TIP3 H169629 4.019 3.934 4.172 -0.6570 0.4426 1.6026 37685TIP3 H269630 3.904 3.835 4.176 -0.5329 0.1420 -0.7892 37686TIP3 OH269631 4.289 3.871 12.871 0.2024 -0.5871 -0.0892 37686TIP3 H169632 4.236 3.950 12.882 0.4177 -0.4525 -0.0117 37686TIP3 H269633 4.229 3.799 12.888 -0.2075 -0.4683 -0.9354 37687TIP3 OH269634 1.150 4.874 13.010 -0.3512 -0.1496 -0.2943 37687TIP3 H169635 1.058 4.899 13.013 -0.2649 0.6574 -2.4704 37687TIP3 H269636 1.188 4.929 12.942 1.1160 -2.3821 -1.4375 37688TIP3 OH269637 6.652 8.351 4.653 -0.3436 -0.3123 0.1409 37688TIP3 H169638 6.700 8.312 4.579 2.0283 1.2284 0.7693 37688TIP3 H269639 6.579 8.397 4.611 0.0423 -0.7626 -1.0955 37689TIP3 OH269640 2.837 11.211 0.243 0.3716 -0.0573 -0.3399 37689TIP3 H169641 2.794 11.287 0.204 -0.4863 0.2138 1.0629 37689TIP3 H269642 2.919 11.202 0.193 0.2620 1.4742 -0.8655 37690TIP3 OH269643 2.956 4.243 2.069 -0.0944 0.0739 0.1527 37690TIP3 H169644 2.986 4.313 2.127 0.5128 0.2751 -0.4014 37690TIP3 H269645 3.026 4.177 2.074 -0.8415 -0.6955 0.9891 37691TIP3 OH269646 3.901 1.648 1.350 0.5645 -0.3517 -0.1150 37691TIP3 H169647 3.979 1.682 1.305 1.0118 -2.1670 -0.7745 37691TIP3 H269648 3.851 1.603 1.281 0.5227 -1.9074 0.8998 37692TIP3 OH269649 10.308 6.374 2.352 0.7312 -0.0778 0.2732 37692TIP3 H169650 10.395 6.364 2.312 0.4660 -0.7622 -0.1357 37692TIP3 H269651 10.326 6.417 2.436 1.2806 1.6528 -0.6746 37693TIP3 OH269652 6.050 3.620 3.624 0.2024 -0.2041 0.2869 37693TIP3 H169653 5.986 3.552 3.645 -0.0327 -0.3717 -0.8608 37693TIP3 H269654 6.118 3.574 3.574 3.0502 -0.7636 4.2205 37694TIP3 OH269655 8.987 2.126 3.846 -0.1662 -0.7508 0.8780 37694TIP3 H169656 9.080 2.144 3.856 -0.1529 -0.7790 0.7978 37694TIP3 H269657 8.983 2.044 3.796 -0.2205 -1.1620 1.5393 37695TIP3 OH269658 4.433 4.498 2.974 0.1077 0.2720 0.2966 37695TIP3 H169659 4.448 4.413 3.016 -2.1086 -0.3747 -0.1109 37695TIP3 H269660 4.347 4.490 2.933 1.9262 0.8903 -4.3075 37696TIP3 OH269661 5.768 4.517 2.318 -0.0821 -0.7025 0.5829 37696TIP3 H169662 5.740 4.578 2.250 0.1697 -0.2692 0.8629 37696TIP3 H269663 5.844 4.472 2.279 1.8980 1.5469 1.5554 37697TIP3 OH269664 4.130 1.265 9.915 0.0826 0.0576 0.0404 37697TIP3 H169665 4.192 1.286 9.845 -0.4213 2.1784 0.1418 37697TIP3 H269666 4.136 1.170 9.925 1.5058 -0.0859 -1.6086 37698TIP3 OH269667 2.068 5.572 2.919 0.4726 -0.3464 -0.4381 37698TIP3 H169668 1.998 5.524 2.875 0.3460 -1.5459 0.9908 37698TIP3 H269669 2.092 5.517 2.993 0.5805 1.6171 1.0836 37699TIP3 OH269670 2.236 8.435 11.839 0.1974 0.2116 0.1403 37699TIP3 H169671 2.164 8.481 11.796 0.9329 0.6770 -0.6358 37699TIP3 H269672 2.308 8.439 11.775 0.6270 -1.0478 0.5043 37700TIP3 OH269673 8.315 8.969 0.320 0.1487 -0.5512 -0.5356 37700TIP3 H169674 8.396 9.014 0.295 -0.4040 1.1038 0.5090 37700TIP3 H269675 8.301 8.994 0.411 -1.2096 -1.3476 -0.4976 37701TIP3 OH269676 3.871 0.117 5.680 0.2822 -0.0946 0.4197 37701TIP3 H169677 3.793 0.159 5.642 1.2602 1.2770 -0.1693 37701TIP3 H269678 3.837 0.064 5.752 -1.2563 0.0263 -0.1774 37702TIP3 OH269679 4.183 3.752 3.711 0.4567 0.2621 -0.1073 37702TIP3 H169680 4.230 3.824 3.669 -2.3676 -0.2407 -4.7503 37702TIP3 H269681 4.223 3.673 3.677 -0.4611 -0.2402 -0.0647 37703TIP3 OH269682 7.603 5.543 4.461 -0.1498 0.7070 0.2034 37703TIP3 H169683 7.572 5.453 4.475 0.2509 0.6078 0.4601 37703TIP3 H269684 7.569 5.591 4.537 1.5442 0.2894 1.2704 37704TIP3 OH269685 0.730 0.667 11.077 -0.1897 -0.0419 -0.0399 37704TIP3 H169686 0.733 0.756 11.112 1.1224 0.3838 -1.1262 37704TIP3 H269687 0.716 0.678 10.983 -0.7896 -1.0196 -0.0813 37705TIP3 OH269688 7.626 5.399 1.695 0.7359 -0.2239 0.1722 37705TIP3 H169689 7.702 5.367 1.647 -0.4944 -1.8840 -0.7609 37705TIP3 H269690 7.577 5.450 1.630 0.9055 0.6518 0.7090 37706TIP3 OH269691 1.455 6.636 12.847 -0.4539 -0.4313 -0.5864 37706TIP3 H169692 1.458 6.549 12.887 0.1200 -0.7787 -1.3745 37706TIP3 H269693 1.544 6.669 12.855 -0.8318 0.4174 0.3958 37707TIP3 OH269694 8.178 0.391 4.409 0.0161 -0.0332 -0.0237 37707TIP3 H169695 8.087 0.374 4.432 0.0785 -0.1701 0.1277 37707TIP3 H269696 8.194 0.333 4.334 0.2031 -0.5985 0.4411 37708TIP3 OH269697 9.307 8.018 2.472 0.3821 -0.8061 0.2019 37708TIP3 H169698 9.302 7.940 2.415 -0.6846 -0.2901 -0.4260 37708TIP3 H269699 9.235 8.073 2.443 0.7038 0.1104 1.1271 37709TIP3 OH269700 2.865 4.023 4.487 0.5573 -0.2663 0.0076 37709TIP3 H169701 2.950 4.062 4.467 0.3689 -0.6013 -1.6591 37709TIP3 H269702 2.812 4.041 4.409 -0.7642 -0.4631 0.8253 37710TIP3 OH269703 3.330 11.339 0.880 -0.7230 -0.4162 0.6828 37710TIP3 H169704 3.258 11.341 0.944 -2.3465 0.7667 -1.0763 37710TIP3 H269705 3.403 11.382 0.926 -2.3785 2.0591 1.2204 37711TIP3 OH269706 3.692 4.807 4.050 -0.4358 0.4440 0.2972 37711TIP3 H169707 3.757 4.877 4.057 -0.4819 0.5576 -0.4104 37711TIP3 H269708 3.685 4.772 4.139 -0.6298 1.5354 0.7263 37712TIP3 OH269709 9.309 0.954 4.326 0.0531 -0.2274 0.4178 37712TIP3 H169710 9.274 0.873 4.362 -1.1721 1.4176 3.2177 37712TIP3 H269711 9.394 0.965 4.370 0.1148 0.1189 0.2171 37713TIP3 OH269712 2.285 0.399 1.198 -0.2113 0.3392 0.2662 37713TIP3 H169713 2.256 0.439 1.281 0.1051 0.8128 0.1576 37713TIP3 H269714 2.358 0.454 1.171 -0.2221 0.0938 -0.2565 37714TIP3 OH269715 8.905 2.873 1.153 -0.1915 0.8013 0.0863 37714TIP3 H169716 8.834 2.936 1.138 -1.6575 -0.2967 2.0817 37714TIP3 H269717 8.861 2.789 1.163 1.5861 -0.2582 -0.5525 37715TIP3 OH269718 5.122 0.634 4.769 -0.0927 0.2565 -0.1473 37715TIP3 H169719 5.103 0.683 4.849 1.1294 -0.1223 0.4042 37715TIP3 H269720 5.056 0.565 4.767 0.0081 0.1210 0.6832 37716TIP3 OH269721 6.943 5.777 4.989 -0.3278 0.1503 -0.5119 37716TIP3 H169722 6.876 5.729 4.940 1.0431 -0.8173 -1.5290 37716TIP3 H269723 6.943 5.736 5.076 1.4468 -2.4950 -1.6213 37717TIP3 OH269724 2.921 11.622 11.842 0.2446 0.5045 0.0761 37717TIP3 H169725 2.857 11.556 11.868 1.5008 -0.4490 0.8547 37717TIP3 H269726 2.920 11.620 11.746 -0.2718 -0.1076 0.0855 37718TIP3 OH269727 8.520 7.163 11.595 -0.3745 0.6769 -0.1832 37718TIP3 H169728 8.508 7.203 11.681 -1.1035 0.2963 -0.1077 37718TIP3 H269729 8.433 7.164 11.555 -0.0473 0.8383 -0.9149 37719TIP3 OH269730 6.516 6.391 2.413 0.7393 -0.1652 0.1114 37719TIP3 H169731 6.595 6.345 2.384 1.7037 0.1197 2.0731 37719TIP3 H269732 6.460 6.323 2.449 0.4078 -0.2764 -0.6066 37720TIP3 OH269733 0.248 2.890 4.499 -0.1360 -0.5230 0.0976 37720TIP3 H169734 0.194 2.854 4.569 0.0243 -0.9528 0.0089 37720TIP3 H269735 0.185 2.919 4.432 -0.3128 0.4110 0.6513 37721TIP3 OH269736 2.244 5.416 0.659 -0.3125 0.2163 -0.0214 37721TIP3 H169737 2.226 5.384 0.571 -1.4962 0.4021 0.1442 37721TIP3 H269738 2.241 5.511 0.652 -0.0957 0.2379 0.1588 37722TIP3 OH269739 4.182 2.455 4.076 -0.5670 -0.0853 -0.7786 37722TIP3 H169740 4.165 2.403 4.155 -0.9903 -1.8887 -1.9790 37722TIP3 H269741 4.229 2.395 4.018 2.4216 2.1109 -0.8379 37723TIP3 OH269742 0.727 1.712 1.876 -0.6135 -0.0557 -0.0290 37723TIP3 H169743 0.724 1.808 1.877 -1.3764 0.0465 -3.3311 37723TIP3 H269744 0.640 1.685 1.905 -0.3964 0.2147 0.9101 37724TIP3 OH269745 3.136 4.822 1.177 0.0771 -0.2203 -0.1536 37724TIP3 H169746 3.128 4.917 1.167 -0.6368 -0.1149 1.1720 37724TIP3 H269747 3.111 4.786 1.092 -2.1740 0.6860 0.0650 37725TIP3 OH269748 2.922 6.465 12.468 -0.1503 -0.3495 0.6470 37725TIP3 H169749 2.829 6.479 12.483 0.4172 1.8723 2.8569 37725TIP3 H269750 2.935 6.480 12.374 -1.4501 3.9199 0.9420 37726TIP3 OH269751 8.704 8.545 2.170 0.4147 -0.0100 -0.3929 37726TIP3 H169752 8.761 8.468 2.176 -0.5101 -0.6027 1.9025 37726TIP3 H269753 8.761 8.619 2.186 0.5405 -0.6310 2.5198 37727TIP3 OH269754 1.709 6.143 13.308 -0.3795 -0.5666 -1.2922 37727TIP3 H169755 1.648 6.215 13.294 -0.0611 0.1323 0.6153 37727TIP3 H269756 1.682 6.076 13.246 -1.8833 0.4547 -1.7974 37728TIP3 OH269757 6.454 7.131 2.510 0.4162 -0.0022 0.7427 37728TIP3 H169758 6.377 7.168 2.554 0.4319 -2.0762 2.7454 37728TIP3 H269759 6.419 7.063 2.454 0.6882 0.0940 0.4550 37729TIP3 OH269760 7.870 2.952 4.707 -0.5769 -0.4651 -0.1388 37729TIP3 H169761 7.952 2.917 4.740 -0.6238 -0.6653 -0.2307 37729TIP3 H269762 7.812 2.875 4.700 -1.3420 -0.0838 1.6064 37730TIP3 OH269763 5.189 10.540 12.985 0.5624 0.3941 0.0764 37730TIP3 H169764 5.129 10.540 13.060 0.8598 -0.0555 0.3221 37730TIP3 H269765 5.265 10.489 13.015 0.5905 0.0167 -0.6048 37731TIP3 OH269766 3.089 5.045 3.031 -0.1762 0.6604 -0.6172 37731TIP3 H169767 3.088 5.082 2.942 1.9513 -0.1530 -1.0271 37731TIP3 H269768 3.085 5.122 3.088 -1.2963 1.2082 -1.3778 37732TIP3 OH269769 7.140 5.702 4.497 -0.8169 -0.0851 -0.3773 37732TIP3 H169770 7.045 5.694 4.491 -0.7325 -0.8824 -0.7856 37732TIP3 H269771 7.168 5.622 4.541 -0.0483 -1.4583 -3.1718 37733TIP3 OH269772 2.957 0.218 2.557 -0.5725 0.2609 -0.7252 37733TIP3 H169773 2.978 0.181 2.472 -0.8069 -0.3995 -0.4967 37733TIP3 H269774 2.935 0.310 2.538 -1.1757 -0.0236 -1.4478 37734TIP3 OH269775 11.022 8.733 0.504 -0.0045 -0.1815 0.2402 37734TIP3 H169776 11.030 8.663 0.568 -1.5167 0.0042 0.6750 37734TIP3 H269777 10.985 8.807 0.552 1.5596 0.9588 -0.2061 37735TIP3 OH269778 3.720 1.657 4.216 0.0631 0.3679 0.7025 37735TIP3 H169779 3.716 1.561 4.214 -0.1831 0.3707 1.0527 37735TIP3 H269780 3.682 1.681 4.300 0.4285 0.7603 0.7575 37736TIP3 OH269781 7.143 1.551 2.253 0.0429 -0.4792 -0.6942 37736TIP3 H169782 7.144 1.626 2.312 0.1646 -2.1742 1.5839 37736TIP3 H269783 7.062 1.561 2.203 -0.8227 0.3104 0.7900 37737TIP3 OH269784 4.144 4.512 2.416 0.4246 -0.0783 -0.3922 37737TIP3 H169785 4.186 4.573 2.355 -1.4461 1.8940 0.1789 37737TIP3 H269786 4.193 4.430 2.405 1.9233 0.9964 -2.4730 37738TIP3 OH269787 10.425 2.829 3.628 0.3600 0.3238 -0.0852 37738TIP3 H169788 10.508 2.862 3.596 0.2918 1.4244 0.8177 37738TIP3 H269789 10.449 2.769 3.699 0.3921 0.6263 0.1622 37739TIP3 OH269790 0.968 9.158 1.585 0.1288 0.2735 -0.1010 37739TIP3 H169791 1.001 9.248 1.572 1.4849 -0.2052 -0.1836 37739TIP3 H269792 0.995 9.136 1.674 1.4346 -0.6811 -0.7009 37740TIP3 OH269793 2.962 4.346 2.918 -0.3551 -0.4677 -0.0662 37740TIP3 H169794 2.982 4.401 2.994 0.7568 -0.9753 0.0228 37740TIP3 H269795 2.877 4.378 2.888 -0.3519 0.4062 0.7861 37741TIP3 OH269796 10.142 2.189 4.426 0.2099 1.0558 -0.4028 37741TIP3 H169797 10.074 2.216 4.365 -1.3905 0.7656 1.1434 37741TIP3 H269798 10.225 2.206 4.381 -0.8546 2.5220 -1.9013 37742TIP3 OH269799 1.328 5.284 13.531 -0.2027 -0.0734 0.5521 37742TIP3 H169800 1.402 5.291 13.590 0.0672 -1.3267 0.3886 37742TIP3 H269801 1.280 5.207 13.561 0.2916 -1.1256 -1.2039 37743TIP3 OH269802 0.604 3.143 5.324 0.3713 -0.3123 -0.4231 37743TIP3 H169803 0.624 3.065 5.273 -0.3597 -0.4097 -0.5614 37743TIP3 H269804 0.609 3.215 5.261 1.2315 -0.2110 -0.2581 37744TIP3 OH269805 11.535 9.032 4.194 0.5130 -0.1478 0.0785 37744TIP3 H169806 11.489 9.061 4.115 1.3669 -2.0372 -1.1803 37744TIP3 H269807 11.468 9.032 4.262 -0.1880 1.7722 -0.5433 37745TIP3 OH269808 8.503 5.434 13.386 0.5769 0.4325 0.4155 37745TIP3 H169809 8.483 5.452 13.478 -0.5263 -0.6245 0.4108 37745TIP3 H269810 8.597 5.450 13.378 0.9161 -0.5981 2.0130 37746TIP3 OH269811 7.249 2.455 2.561 -0.5923 0.4391 0.1800 37746TIP3 H169812 7.311 2.526 2.543 -2.1857 2.0695 0.7614 37746TIP3 H269813 7.256 2.441 2.655 0.1064 -0.5926 -0.0146 37747TIP3 OH269814 5.334 2.594 12.143 0.9906 -0.1706 0.1731 37747TIP3 H169815 5.295 2.590 12.230 0.8253 -0.8216 0.0765 37747TIP3 H269816 5.349 2.687 12.127 -0.7774 0.1277 0.0872 37748TIP3 OH269817 4.942 6.872 2.925 -0.0028 0.4524 -0.6848 37748TIP3 H169818 4.915 6.961 2.905 0.3031 0.7671 0.2272 37748TIP3 H269819 4.892 6.848 3.003 -1.3039 -0.7987 -1.8392 37749TIP3 OH269820 3.332 7.602 10.023 1.2595 -0.0849 -0.2210 37749TIP3 H169821 3.310 7.664 10.093 1.3177 -1.2818 0.9070 37749TIP3 H269822 3.256 7.543 10.019 0.9126 0.4130 -1.7299 37750TIP3 OH269823 6.369 3.798 0.571 -0.0596 0.1824 -0.3373 37750TIP3 H169824 6.457 3.789 0.608 -0.1381 0.1619 -0.1541 37750TIP3 H269825 6.333 3.875 0.614 1.0663 2.2099 -2.7942 37751TIP3 OH269826 10.940 5.869 2.417 -0.1863 0.4704 0.2582 37751TIP3 H169827 11.010 5.859 2.481 -1.2615 -0.3206 1.3661 37751TIP3 H269828 10.881 5.933 2.456 -0.7433 0.1384 -0.0256 37752TIP3 OH269829 5.397 5.600 2.664 0.0757 0.2903 0.0020 37752TIP3 H169830 5.323 5.592 2.724 -2.2824 -0.0467 -2.7227 37752TIP3 H269831 5.368 5.663 2.598 2.6761 0.9411 -0.6588 37753TIP3 OH269832 3.379 11.584 2.517 0.4758 0.5015 0.4309 37753TIP3 H169833 3.471 11.566 2.537 0.0642 -0.4985 1.5290 37753TIP3 H269834 3.365 11.548 2.430 0.9687 0.0840 0.5203 37754TIP3 OH269835 4.733 3.330 1.277 0.3864 -0.1171 0.2481 37754TIP3 H169836 4.737 3.399 1.211 -0.8306 -0.4086 -0.1451 37754TIP3 H269837 4.646 3.338 1.315 0.6119 -0.7831 0.9295 37755TIP3 OH269838 5.999 0.589 10.234 -0.8119 -0.2072 0.2294 37755TIP3 H169839 6.075 0.554 10.186 -1.0231 0.6320 -0.7508 37755TIP3 H269840 5.994 0.535 10.313 -0.6299 -1.8618 -0.8293 37756TIP3 OH269841 4.496 3.597 13.463 -0.7343 0.1781 0.1363 37756TIP3 H169842 4.547 3.557 13.533 -1.1900 -0.4415 0.1177 37756TIP3 H269843 4.464 3.523 13.411 0.8170 0.6496 -1.6041 37757TIP3 OH269844 0.566 9.120 11.768 -0.2266 0.0594 -0.7756 37757TIP3 H169845 0.641 9.176 11.784 -0.2287 0.3507 -1.7205 37757TIP3 H269846 0.588 9.072 11.688 0.1856 -2.0218 0.4904 37758TIP3 OH269847 4.895 6.636 0.833 0.1165 0.1031 0.0162 37758TIP3 H169848 4.837 6.602 0.765 0.0668 -0.6588 0.4361 37758TIP3 H269849 4.867 6.727 0.844 -2.3206 -0.7061 1.5317 37759TIP3 OH269850 1.862 0.564 1.314 0.5027 -0.1236 0.2743 37759TIP3 H169851 1.778 0.519 1.319 0.9663 -0.8974 1.6488 37759TIP3 H269852 1.858 0.613 1.232 -1.1324 -0.4352 0.1320 37760TIP3 OH269853 8.080 4.236 2.467 0.2395 0.0013 0.4163 37760TIP3 H169854 8.004 4.200 2.421 -1.0334 1.7495 1.0217 37760TIP3 H269855 8.155 4.213 2.412 -0.9089 -0.4042 -1.0366 37761TIP3 OH269856 7.923 0.382 4.578 0.0624 0.2325 -0.5375 37761TIP3 H169857 7.858 0.350 4.641 1.0041 2.1288 1.5516 37761TIP3 H269858 7.877 0.450 4.528 0.5603 2.2967 1.6244 37762TIP3 OH269859 6.643 9.709 1.689 0.4831 0.1099 0.3621 37762TIP3 H169860 6.657 9.785 1.632 1.3998 -1.4853 -1.6981 37762TIP3 H269861 6.675 9.736 1.775 2.1804 1.5693 -0.6620 37763TIP3 OH269862 11.417 0.709 1.543 0.2697 -0.4463 -0.2466 37763TIP3 H169863 11.509 0.715 1.518 0.0354 -0.5400 -1.2034 37763TIP3 H269864 11.418 0.696 1.637 1.2355 -0.3953 -0.2397 37764TIP3 OH269865 4.492 8.729 10.285 0.6069 -0.0729 -0.4966 37764TIP3 H169866 4.467 8.662 10.223 1.0893 -2.2361 1.5095 37764TIP3 H269867 4.410 8.769 10.312 0.3164 0.1749 -1.6848 37765TIP3 OH269868 0.106 4.945 2.665 0.5322 0.5428 0.2509 37765TIP3 H169869 0.072 5.002 2.597 0.7948 -0.3492 -0.6448 37765TIP3 H269870 0.114 4.859 2.624 -0.2895 -0.2747 1.6858 37766TIP3 OH269871 1.454 4.463 3.430 -0.5309 0.0375 -0.8089 37766TIP3 H169872 1.432 4.539 3.377 0.9737 0.0855 -1.4028 37766TIP3 H269873 1.543 4.480 3.462 -1.7399 0.5939 2.7754 37767TIP3 OH269874 6.884 2.550 4.079 0.1735 0.7165 -0.1416 37767TIP3 H169875 6.919 2.638 4.066 0.0724 0.5345 -1.8345 37767TIP3 H269876 6.789 2.560 4.066 -0.0883 0.6778 1.5312 37768TIP3 OH269877 4.307 10.823 3.900 0.1868 0.4994 0.0858 37768TIP3 H169878 4.244 10.821 3.973 0.3472 1.2176 0.2553 37768TIP3 H269879 4.369 10.892 3.924 0.5306 0.4029 -0.5017 37769TIP3 OH269880 0.631 2.709 1.148 -0.1248 0.7050 0.4543 37769TIP3 H169881 0.678 2.785 1.184 -1.3739 1.4567 0.5528 37769TIP3 H269882 0.559 2.747 1.098 0.1123 -0.4007 -0.7630 37770TIP3 OH269883 2.217 8.986 1.737 -0.0582 0.0593 -0.0866 37770TIP3 H169884 2.184 9.076 1.738 0.3053 0.1889 0.4667 37770TIP3 H269885 2.226 8.963 1.829 0.6529 -0.2479 -0.2292 37771TIP3 OH269886 7.555 3.299 13.107 -0.1270 0.0193 0.4141 37771TIP3 H169887 7.620 3.232 13.128 -1.3398 -0.8494 1.5158 37771TIP3 H269888 7.544 3.348 13.188 0.0546 0.9846 -0.1228 37772TIP3 OH269889 10.916 1.816 11.560 0.2613 -0.8568 0.2777 37772TIP3 H169890 10.828 1.796 11.527 -0.2824 0.2809 0.9981 37772TIP3 H269891 10.952 1.731 11.586 -0.8380 -1.2716 0.4885 37773TIP3 OH269892 6.697 8.309 2.196 0.2198 -0.7812 0.0246 37773TIP3 H169893 6.670 8.303 2.288 -0.2159 1.6425 0.1263 37773TIP3 H269894 6.649 8.239 2.152 -2.7565 0.4616 1.0087 37774TIP3 OH269895 7.461 6.633 3.502 0.6233 0.0368 -0.7094 37774TIP3 H169896 7.446 6.590 3.417 0.4031 0.3302 -0.8200 37774TIP3 H269897 7.436 6.567 3.567 0.2035 0.0277 -0.8802 37775TIP3 OH269898 6.503 1.656 1.347 0.1316 0.5592 0.3108 37775TIP3 H169899 6.476 1.738 1.306 0.0762 -0.1307 -1.1304 37775TIP3 H269900 6.423 1.603 1.349 0.9252 -1.0288 -2.8180 37776TIP3 OH269901 6.704 0.560 0.341 -0.0434 -0.0851 -0.3010 37776TIP3 H169902 6.678 0.512 0.420 1.3015 1.3085 1.0539 37776TIP3 H269903 6.627 0.555 0.283 -2.1219 1.0796 2.1421 37777TIP3 OH269904 11.117 6.727 12.033 0.0303 -0.1716 0.0132 37777TIP3 H169905 11.095 6.647 12.081 1.5985 -0.8488 -0.3501 37777TIP3 H269906 11.091 6.709 11.942 -1.2460 0.4266 0.2325 37778TIP3 OH269907 2.996 0.543 3.173 0.2480 -0.0166 -0.3661 37778TIP3 H169908 3.087 0.543 3.144 -0.2853 1.0054 -2.2092 37778TIP3 H269909 2.972 0.635 3.176 -1.5934 -0.3022 -3.0444 37779TIP3 OH269910 4.680 7.539 3.827 -0.2854 0.2298 0.4945 37779TIP3 H169911 4.705 7.471 3.890 -1.4574 -0.4380 0.2677 37779TIP3 H269912 4.584 7.540 3.829 -0.4066 -0.4062 -1.8946 37780TIP3 OH269913 0.213 0.975 4.224 0.5603 0.2854 -0.0963 37780TIP3 H169914 0.164 0.893 4.233 0.7923 0.0783 -0.6909 37780TIP3 H269915 0.271 0.976 4.301 1.2231 -0.5699 -0.5694 37781TIP3 OH269916 2.269 6.306 11.976 -0.5388 -0.8114 -0.4015 37781TIP3 H169917 2.175 6.294 11.965 -0.7437 -0.2027 0.5940 37781TIP3 H269918 2.281 6.315 12.071 0.4357 -0.1866 -0.5746 37782TIP3 OH269919 6.666 10.395 4.755 0.0251 -0.1814 -0.3696 37782TIP3 H169920 6.646 10.484 4.728 -0.8880 -0.6802 -1.4395 37782TIP3 H269921 6.589 10.368 4.806 -0.2519 -0.7275 -1.0443 37783TIP3 OH269922 1.332 1.788 4.726 -0.2885 0.3258 -0.0215 37783TIP3 H169923 1.351 1.704 4.767 0.1197 0.4779 0.1033 37783TIP3 H269924 1.368 1.853 4.786 0.4104 0.5482 -0.6688 37784TIP3 OH269925 3.589 1.321 1.976 -0.0492 -0.2106 0.5869 37784TIP3 H169926 3.618 1.349 1.889 0.3465 -1.4480 0.3078 37784TIP3 H269927 3.586 1.402 2.027 -1.1625 0.6766 -0.8037 37785TIP3 OH269928 11.363 2.629 0.536 0.6336 0.2338 -0.1623 37785TIP3 H169929 11.375 2.571 0.611 1.3889 0.9149 0.2675 37785TIP3 H269930 11.272 2.658 0.542 0.7273 0.3974 0.5901 37786TIP3 OH269931 10.825 4.728 11.888 0.4965 0.0149 0.3085 37786TIP3 H169932 10.890 4.675 11.841 2.0162 -0.2928 2.5693 37786TIP3 H269933 10.832 4.815 11.849 0.8406 -0.4948 -0.8095 37787TIP3 OH269934 9.282 9.738 11.616 0.0513 0.2841 0.2698 37787TIP3 H169935 9.317 9.714 11.702 -0.1380 -0.5906 0.1111 37787TIP3 H269936 9.193 9.768 11.635 -0.9041 -2.2763 0.1395 37788TIP3 OH269937 9.634 7.039 11.873 -0.0256 -0.0408 -0.1613 37788TIP3 H169938 9.649 7.132 11.890 -0.9277 0.0176 0.3838 37788TIP3 H269939 9.544 7.035 11.841 0.3997 -0.6029 -1.3417 37789TIP3 OH269940 4.597 0.255 3.551 -0.2311 -0.5378 0.1691 37789TIP3 H169941 4.681 0.248 3.595 -1.3229 0.3473 2.5997 37789TIP3 H269942 4.592 0.176 3.496 1.8975 -0.9001 0.4095 37790TIP3 OH269943 11.423 5.540 2.731 0.0215 0.8888 -0.1114 37790TIP3 H169944 11.354 5.540 2.798 -0.4363 0.3272 -0.5734 37790TIP3 H269945 11.478 5.615 2.754 -1.4193 2.0999 -0.4326 37791TIP3 OH269946 2.787 7.728 0.366 0.3044 -0.3586 -0.3530 37791TIP3 H169947 2.708 7.781 0.357 -0.0714 -1.0125 -0.9581 37791TIP3 H269948 2.851 7.772 0.310 1.4111 2.0114 2.4966 37792TIP3 OH269949 8.007 3.937 1.622 -0.1456 -0.2525 0.1175 37792TIP3 H169950 8.094 3.900 1.610 -0.1362 -0.2840 0.2799 37792TIP3 H269951 8.018 4.031 1.608 -0.3179 -0.3933 -1.0834 37793TIP3 OH269952 7.331 2.723 2.082 0.5426 -0.2626 -0.0582 37793TIP3 H169953 7.423 2.695 2.080 0.4953 -0.4025 -0.2202 37793TIP3 H269954 7.282 2.643 2.101 0.5993 0.1264 1.9624 37794TIP3 OH269955 7.389 7.519 1.880 -0.1652 -0.1651 -0.2209 37794TIP3 H169956 7.362 7.462 1.807 -1.9476 1.0675 -0.5736 37794TIP3 H269957 7.478 7.545 1.857 -0.6450 0.1089 -1.9255 37795TIP3 OH269958 11.247 3.324 2.197 0.1695 -0.2236 0.4881 37795TIP3 H169959 11.277 3.233 2.209 2.1936 0.4047 0.5966 37795TIP3 H269960 11.186 3.318 2.124 -1.4935 -1.9824 1.9157 37796TIP3 OH269961 3.762 1.526 2.556 -0.5718 0.0399 -0.0398 37796TIP3 H169962 3.793 1.616 2.545 -1.5071 0.1390 -2.6990 37796TIP3 H269963 3.673 1.536 2.589 0.0611 -0.0291 1.7647 37797TIP3 OH269964 10.307 7.630 13.386 0.4304 -0.1981 0.4798 37797TIP3 H169965 10.367 7.567 13.426 -0.6844 -0.9261 1.0424 37797TIP3 H269966 10.285 7.691 13.457 1.4241 0.8083 -0.0342 37798TIP3 OH269967 10.346 11.257 1.275 0.8103 0.2007 0.5655 37798TIP3 H169968 10.423 11.291 1.318 1.6468 0.3225 -0.9493 37798TIP3 H269969 10.286 11.332 1.269 1.3812 0.6202 0.0051 37799TIP3 OH269970 4.991 10.864 3.667 -0.2770 -0.2777 -0.3930 37799TIP3 H169971 5.072 10.897 3.705 -1.0337 -0.3076 1.3252 37799TIP3 H269972 4.970 10.926 3.598 0.2389 0.7852 0.3779 37800TIP3 OH269973 10.733 8.135 1.638 0.4005 0.2657 0.0137 37800TIP3 H169974 10.708 8.089 1.718 -1.4361 0.8328 -0.1683 37800TIP3 H269975 10.799 8.198 1.665 1.6974 -1.2835 0.5798 37801TIP3 OH269976 2.568 4.089 1.548 -0.3449 -0.3700 -0.5497 37801TIP3 H169977 2.496 4.031 1.574 1.6256 -3.2425 -0.9655 37801TIP3 H269978 2.626 4.091 1.625 -0.2856 1.0203 -0.5991 37802TIP3 OH269979 10.604 4.732 0.064 0.0485 0.1852 -0.1840 37802TIP3 H169980 10.652 4.650 0.077 0.5674 0.6105 0.6659 37802TIP3 H269981 10.625 4.758 -0.026 -0.3484 -0.7442 -0.5648 37803TIP3 OH269982 6.699 4.166 4.971 0.4134 0.2665 -0.3211 37803TIP3 H169983 6.630 4.132 5.028 0.3172 1.9183 0.6061 37803TIP3 H269984 6.745 4.087 4.941 -0.7556 -0.7658 0.4584 37804TIP3 OH269985 4.868 5.512 1.954 0.1226 0.6467 -0.3573 37804TIP3 H169986 4.864 5.531 2.048 0.3122 1.4748 -0.5109 37804TIP3 H269987 4.883 5.597 1.913 0.3609 0.2425 -1.1190 37805TIP3 OH269988 3.978 7.155 11.905 -0.1632 0.0420 0.2079 37805TIP3 H169989 3.884 7.159 11.893 -0.4160 -0.7679 1.6881 37805TIP3 H269990 3.998 7.061 11.904 0.6012 0.1989 0.0750 37806TIP3 OH269991 1.546 0.116 3.661 -0.7473 0.2948 0.1600 37806TIP3 H169992 1.493 0.187 3.624 0.9922 0.6722 -1.7865 37806TIP3 H269993 1.507 0.036 3.625 0.4709 0.6209 -2.0843 37807TIP3 OH269994 11.488 7.423 12.491 -0.3861 0.0141 0.2820 37807TIP3 H169995 11.467 7.388 12.405 -0.1515 0.9207 -0.1609 37807TIP3 H269996 11.545 7.498 12.473 -0.2614 0.1630 1.2298 37808TIP3 OH269997 1.368 6.174 1.813 -0.3034 0.0507 -0.1622 37808TIP3 H169998 1.325 6.210 1.891 -1.7393 0.0761 -0.9285 37808TIP3 H269999 1.414 6.097 1.844 0.5494 0.9844 1.0092 37809TIP3 OH270000 7.919 2.723 4.438 -0.2624 0.1907 -0.1081 37809TIP3 H170001 7.877 2.698 4.521 0.9078 3.1077 1.5313 37809TIP3 H270002 8.010 2.693 4.447 -0.1190 0.5577 -0.3097 37810TIP3 OH270003 4.279 2.179 2.709 -0.3517 0.2791 0.0910 37810TIP3 H170004 4.268 2.214 2.620 -0.3201 2.1133 0.7753 37810TIP3 H270005 4.361 2.217 2.740 0.7338 -1.9924 0.2046 37811TIP3 OH270006 8.928 6.531 1.147 -0.1036 0.3048 0.2827 37811TIP3 H170007 8.984 6.601 1.181 0.5858 0.3117 -0.8352 37811TIP3 H270008 8.946 6.528 1.053 1.4387 -2.7026 0.5363 37812TIP3 OH270009 9.825 10.185 4.058 -0.1764 -0.0518 0.1889 37812TIP3 H170010 9.918 10.162 4.056 -0.0909 0.1721 1.1580 37812TIP3 H270011 9.800 10.175 4.150 -1.2763 -0.7424 -0.1732 37813TIP3 OH270012 8.212 11.344 1.740 -0.0475 0.0738 0.5291 37813TIP3 H170013 8.158 11.316 1.814 -0.7860 2.2262 0.8745 37813TIP3 H270014 8.149 11.371 1.673 0.6106 -0.1055 -0.1760 37814TIP3 OH270015 1.594 7.573 13.323 -0.1850 0.4428 -0.4521 37814TIP3 H170016 1.569 7.592 13.413 -0.3161 2.2749 -0.8359 37814TIP3 H270017 1.656 7.642 13.300 0.5576 -0.5259 -1.4889 37815TIP3 OH270018 9.366 3.854 0.480 -0.1198 0.5411 1.0032 37815TIP3 H170019 9.443 3.799 0.488 2.2388 3.1662 -1.2192 37815TIP3 H270020 9.349 3.859 0.385 -3.0485 0.1391 1.4027 37816TIP3 OH270021 2.005 3.700 3.093 0.3089 -0.2647 -0.1741 37816TIP3 H170022 2.000 3.723 3.186 1.2171 0.1163 -0.2128 37816TIP3 H270023 1.968 3.776 3.048 -0.7171 -0.7043 -0.1149 37817TIP3 OH270024 2.661 2.807 3.581 -0.0096 -0.0237 -0.1653 37817TIP3 H170025 2.672 2.854 3.498 -1.1530 -0.0485 -0.3554 37817TIP3 H270026 2.587 2.852 3.624 -0.5251 -1.0653 0.0600 37818TIP3 OH270027 3.028 5.508 2.284 0.0955 0.0984 -0.1230 37818TIP3 H170028 3.110 5.484 2.241 -0.4345 0.5879 -1.4670 37818TIP3 H270029 2.960 5.471 2.227 -0.6285 0.7765 0.2825 37819TIP3 OH270030 9.959 9.447 12.134 0.2206 -0.2254 -0.8523 37819TIP3 H170031 10.040 9.493 12.111 0.3675 -1.0496 -2.0705 37819TIP3 H270032 9.893 9.516 12.137 0.7576 0.3010 -0.9659 37820TIP3 OH270033 6.299 5.311 0.840 -0.0558 -0.4457 -0.3197 37820TIP3 H170034 6.218 5.281 0.800 0.5107 0.4016 -2.2331 37820TIP3 H270035 6.302 5.405 0.822 1.2549 -0.4294 -0.1539 37821TIP3 OH270036 3.748 4.067 4.516 0.3103 0.3520 0.1614 37821TIP3 H170037 3.756 4.107 4.430 1.7229 0.2273 0.1985 37821TIP3 H270038 3.667 4.017 4.512 0.5618 0.0068 -1.2534 37822TIP3 OH270039 0.825 7.646 12.626 -0.6190 -0.2274 -0.2525 37822TIP3 H170040 0.817 7.573 12.687 -0.3906 1.3035 1.7214 37822TIP3 H270041 0.739 7.654 12.585 -1.5455 0.1330 1.6542 37823TIP3 OH270042 11.304 0.922 13.345 0.0226 0.2787 -0.1168 37823TIP3 H170043 11.288 0.837 13.386 1.0892 -0.4821 -1.1879 37823TIP3 H270044 11.234 0.929 13.279 -0.8758 0.8756 0.8764 37824TIP3 OH270045 7.168 5.775 3.933 -0.0023 -0.7730 -0.3008 37824TIP3 H170046 7.151 5.852 3.879 1.4064 -1.5696 -1.9941 37824TIP3 H270047 7.215 5.809 4.009 0.1225 0.1097 -0.7619 37825TIP3 OH270048 7.012 5.750 2.732 0.0996 -1.0658 -0.2001 37825TIP3 H170049 7.070 5.743 2.808 2.2961 -0.4274 -1.7089 37825TIP3 H270050 7.063 5.800 2.668 -3.1423 1.9459 -0.7264 37826TIP3 OH270051 11.259 0.213 4.998 -0.8431 -0.6060 -0.4385 37826TIP3 H170052 11.197 0.166 4.941 -0.1835 -1.1626 -0.7074 37826TIP3 H270053 11.344 0.177 4.976 -0.4857 -0.2848 0.3752 37827TIP3 OH270054 10.725 6.319 4.274 0.2976 -0.0746 0.8104 37827TIP3 H170055 10.654 6.380 4.294 -0.9056 -1.6599 1.5067 37827TIP3 H270056 10.700 6.237 4.316 1.2939 -1.4311 -1.0886 37828TIP3 OH270057 9.466 2.475 12.607 -0.9988 -0.7947 -0.1015 37828TIP3 H170058 9.524 2.456 12.681 0.4826 -0.2751 -1.1035 37828TIP3 H270059 9.401 2.404 12.609 -1.4240 -0.4349 2.0879 37829TIP3 OH270060 3.160 10.715 1.582 0.1134 -0.2042 -0.0250 37829TIP3 H170061 3.169 10.804 1.616 -0.3224 -0.6635 1.3350 37829TIP3 H270062 3.070 10.691 1.601 -0.1362 -0.5093 -1.4973 37830TIP3 OH270063 3.464 2.817 10.928 -0.2483 0.2213 -0.8434 37830TIP3 H170064 3.399 2.884 10.949 -0.8154 -0.6581 0.3028 37830TIP3 H270065 3.548 2.859 10.944 -0.5962 0.6689 -0.1370 37831TIP3 OH270066 7.803 0.420 0.913 -0.0956 -0.2103 -0.6326 37831TIP3 H170067 7.884 0.438 0.866 -0.8627 -0.4404 -2.0996 37831TIP3 H270068 7.822 0.443 1.004 0.2487 4.1515 -1.6136 37832TIP3 OH270069 4.656 10.442 4.224 -0.3431 -0.2974 -0.7422 37832TIP3 H170070 4.736 10.389 4.219 -0.1477 0.1119 -2.4212 37832TIP3 H270071 4.672 10.516 4.166 -0.7578 1.4805 1.2495 37833TIP3 OH270072 6.630 3.668 4.367 0.2939 -0.5540 0.2822 37833TIP3 H170073 6.653 3.723 4.442 2.2476 -2.0186 0.8278 37833TIP3 H270074 6.534 3.661 4.371 0.1914 0.9037 1.5043 37834TIP3 OH270075 5.114 2.874 4.653 -0.4596 0.3924 -1.2012 37834TIP3 H170076 5.207 2.896 4.661 0.4561 -2.7274 -1.6789 37834TIP3 H270077 5.091 2.839 4.739 -1.7658 2.6714 -0.5397 37835TIP3 OH270078 5.251 3.655 3.208 -0.3343 0.1790 0.2353 37835TIP3 H170079 5.270 3.740 3.247 -0.3077 0.4806 -0.4240 37835TIP3 H270080 5.337 3.614 3.196 -0.3538 0.0082 0.6513 37836TIP3 OH270081 9.134 1.191 5.501 0.0719 0.2828 -0.5568 37836TIP3 H170082 9.039 1.203 5.505 0.0329 0.0168 -0.6545 37836TIP3 H270083 9.170 1.280 5.505 -0.1391 0.3269 0.6142 37837TIP3 OH270084 1.241 4.585 1.945 -0.0904 0.2446 -0.1916 37837TIP3 H170085 1.248 4.667 1.896 1.0500 0.8953 0.9794 37837TIP3 H270086 1.331 4.563 1.967 -0.5256 -0.1841 1.2993 37838TIP3 OH270087 7.064 3.404 13.147 -0.5057 -0.2616 0.7630 37838TIP3 H170088 7.088 3.389 13.055 1.1336 1.4150 0.8622 37838TIP3 H270089 6.987 3.349 13.161 -1.4942 0.2957 -1.9287 37839TIP3 OH270090 7.722 6.545 1.100 0.1431 0.0073 -0.0977 37839TIP3 H170091 7.687 6.461 1.129 0.2941 0.2902 0.9272 37839TIP3 H270092 7.803 6.556 1.151 -0.3968 1.2413 0.5248 37840TIP3 OH270093 10.623 8.632 11.997 -0.3487 -0.5367 0.4006 37840TIP3 H170094 10.671 8.554 11.970 0.3603 0.1439 -0.3322 37840TIP3 H270095 10.666 8.705 11.953 -0.5274 0.3727 1.6492 37841TIP3 OH270096 10.207 2.869 0.966 -1.0298 -0.1098 -0.1098 37841TIP3 H170097 10.210 2.778 0.996 0.8443 -0.4652 -1.2135 37841TIP3 H270098 10.118 2.880 0.932 -1.3270 -1.4780 0.1692 37842TIP3 OH270099 5.411 0.404 4.863 0.0525 0.0722 -0.1809 37842TIP3 H170100 5.367 0.462 4.925 1.4208 -0.5375 1.4402 37842TIP3 H270101 5.489 0.453 4.836 0.8866 -0.7411 0.7144 37843TIP3 OH270102 2.848 1.895 11.989 0.0092 -0.1778 -0.0476 37843TIP3 H170103 2.808 1.809 11.977 -0.5537 -0.1755 1.6167 37843TIP3 H270104 2.782 1.946 12.037 -0.0585 1.5190 -1.7938 37844TIP3 OH270105 11.158 9.800 2.643 0.5141 0.2428 -0.4548 37844TIP3 H170106 11.175 9.706 2.641 1.1582 0.3521 -1.4759 37844TIP3 H270107 11.155 9.823 2.735 -3.3347 -1.3722 0.0090 37845TIP3 OH270108 0.808 7.397 3.666 -0.5541 0.3184 -0.2634 37845TIP3 H170109 0.805 7.461 3.737 2.2159 0.6526 -0.3173 37845TIP3 H270110 0.901 7.392 3.643 -0.9606 -2.1706 -1.7000 37846TIP3 OH270111 6.425 4.262 10.187 -0.2333 0.7446 -0.6870 37846TIP3 H170112 6.365 4.281 10.260 -0.0096 0.1199 -0.3365 37846TIP3 H270113 6.390 4.182 10.148 -0.3644 1.0872 -1.2857 37847TIP3 OH270114 10.256 3.219 1.345 0.2534 0.1914 0.1719 37847TIP3 H170115 10.305 3.180 1.418 1.2382 0.8303 -0.1349 37847TIP3 H270116 10.322 3.263 1.292 -0.4438 -0.2952 -1.1499 37848TIP3 OH270117 1.362 3.411 13.107 0.2667 -0.2844 -0.0258 37848TIP3 H170118 1.424 3.444 13.172 0.3404 1.3373 -0.8801 37848TIP3 H270119 1.413 3.350 13.054 0.4920 -0.7779 0.7475 37849TIP3 OH270120 5.576 3.843 2.619 -0.2767 0.1032 -0.5113 37849TIP3 H170121 5.509 3.776 2.605 1.8596 -2.4572 0.5229 37849TIP3 H270122 5.655 3.806 2.578 0.4627 3.2633 -2.2689 37850TIP3 OH270123 2.964 3.779 3.019 0.1676 -0.1065 0.1230 37850TIP3 H170124 3.048 3.826 3.025 0.9983 -1.4422 -0.4189 37850TIP3 H270125 2.942 3.782 2.926 0.1636 -0.6656 0.1058 37851TIP3 OH270126 2.513 4.002 3.513 -0.2654 -0.1859 -0.4770 37851TIP3 H170127 2.433 4.054 3.526 0.3627 0.4719 1.1204 37851TIP3 H270128 2.530 3.963 3.599 -0.4083 -2.6777 -1.4960 37852TIP3 OH270129 7.403 2.315 1.735 0.0043 -0.7855 -0.6282 37852TIP3 H170130 7.329 2.309 1.796 -0.2454 2.3210 -0.4564 37852TIP3 H270131 7.463 2.246 1.763 -0.9329 -0.6593 2.0188 37853TIP3 OH270132 8.043 2.342 2.595 -0.1136 -0.1868 0.1465 37853TIP3 H170133 8.055 2.334 2.501 0.3653 2.5527 -0.1050 37853TIP3 H270134 7.957 2.304 2.611 -0.7691 0.4481 -1.6064 37854TIP3 OH270135 6.001 9.963 3.608 -0.3400 -0.5582 -0.2082 37854TIP3 H170136 6.045 9.963 3.523 -0.4576 -0.4908 -0.2697 37854TIP3 H270137 5.959 9.878 3.614 -1.4282 -0.0780 -0.7920 37855TIP3 OH270138 8.474 1.568 2.162 0.3981 0.5637 0.3432 37855TIP3 H170139 8.521 1.485 2.160 2.2061 1.5081 0.7225 37855TIP3 H270140 8.474 1.594 2.254 -1.3948 0.3433 0.4281 37856TIP3 OH270141 0.200 10.315 3.371 0.5112 -0.0872 0.2986 37856TIP3 H170142 0.184 10.224 3.397 0.0774 0.0006 0.3543 37856TIP3 H270143 0.227 10.358 3.453 -0.2747 0.0549 0.4971 37857TIP3 OH270144 3.921 1.963 4.837 0.2930 0.4989 0.4964 37857TIP3 H170145 3.947 1.970 4.929 -0.2247 0.5991 0.6441 37857TIP3 H270146 3.866 2.041 4.823 1.0968 0.9583 -0.1474 37858TIP3 OH270147 0.113 7.244 3.313 0.0670 -0.7715 -0.6286 37858TIP3 H170148 0.037 7.281 3.269 -0.8525 -1.7073 0.0992 37858TIP3 H270149 0.171 7.318 3.329 -1.4499 0.2710 0.2889 37859TIP3 OH270150 8.194 1.407 12.721 -0.2755 -0.0971 -0.0091 37859TIP3 H170151 8.144 1.421 12.640 0.4115 0.5814 -0.3353 37859TIP3 H270152 8.249 1.331 12.703 -0.5812 -0.3325 0.0496 37860TIP3 OH270153 4.556 1.881 4.099 -0.2336 -0.2558 1.2084 37860TIP3 H170154 4.636 1.932 4.115 0.4318 -1.1026 0.6186 37860TIP3 H270155 4.580 1.791 4.122 -1.3777 -0.3481 2.1652 37861TIP3 OH270156 6.292 10.791 2.026 0.4026 0.2204 0.0235 37861TIP3 H170157 6.276 10.835 1.942 0.3010 0.0164 -0.0641 37861TIP3 H270158 6.330 10.707 2.002 -0.2031 -0.0976 0.1564 37862TIP3 OH270159 6.595 4.034 0.911 0.3119 -0.0702 0.0689 37862TIP3 H170160 6.593 3.960 0.972 -0.5064 0.7149 1.0330 37862TIP3 H270161 6.606 4.111 0.967 1.2386 0.5531 -0.9196 37863TIP3 OH270162 9.436 1.786 11.054 -0.2353 0.2361 -0.3685 37863TIP3 H170163 9.493 1.716 11.087 -1.1495 -0.0897 0.5713 37863TIP3 H270164 9.484 1.866 11.070 -0.2823 0.0144 1.0121 37864TIP3 OH270165 2.013 4.159 0.619 -0.0404 -0.1260 0.7495 37864TIP3 H170166 2.105 4.175 0.641 -0.3212 1.4163 0.9701 37864TIP3 H270167 1.984 4.094 0.683 1.0551 -1.1409 0.2475 37865TIP3 OH270168 1.247 0.348 12.679 -0.4599 0.0376 0.1067 37865TIP3 H170169 1.270 0.313 12.765 -0.0801 0.2802 0.1065 37865TIP3 H270170 1.216 0.272 12.630 0.5481 -0.3540 0.0414 37866TIP3 OH270171 8.830 8.226 1.381 0.1245 -0.8184 -0.2341 37866TIP3 H170172 8.816 8.240 1.475 -0.1883 -2.3886 -0.0038 37866TIP3 H270173 8.743 8.207 1.346 0.5702 -3.1068 -0.2534 37867TIP3 OH270174 6.597 5.158 13.356 -0.3014 0.6774 -0.0050 37867TIP3 H170175 6.664 5.201 13.409 0.3294 -0.2660 -0.0164 37867TIP3 H270176 6.622 5.179 13.266 -0.2011 0.5786 0.0002 37868TIP3 OH270177 5.101 4.234 1.239 -0.2411 0.0940 0.0870 37868TIP3 H170178 5.170 4.296 1.264 1.3224 -1.6058 0.2466 37868TIP3 H270179 5.144 4.175 1.176 -1.1927 -1.7285 1.0718 37869TIP3 OH270180 5.763 4.614 0.076 -0.4135 -0.0258 0.3908 37869TIP3 H170181 5.813 4.532 0.079 0.0475 0.1903 -1.0811 37869TIP3 H270182 5.746 4.634 0.168 1.0874 -0.7780 0.8613 37870TIP3 OH270183 11.564 3.369 2.172 0.4395 0.6112 0.3494 37870TIP3 H170184 11.478 3.329 2.160 0.7465 0.2197 -0.6570 37870TIP3 H270185 11.550 3.462 2.153 0.0484 0.7261 1.1523 37871TIP3 OH270186 7.947 7.820 1.733 0.1448 -0.2043 0.7722 37871TIP3 H170187 7.949 7.893 1.672 1.3459 0.6656 1.8028 37871TIP3 H270188 7.928 7.860 1.818 -0.8963 -1.3077 1.0904 37872TIP3 OH270189 10.221 10.623 0.459 -0.4081 0.5053 -0.2115 37872TIP3 H170190 10.288 10.574 0.506 -0.2263 0.1457 -0.8305 37872TIP3 H270191 10.244 10.715 0.471 -0.2661 0.4068 0.2499 37873TIP3 OH270192 1.788 5.318 13.203 0.4564 0.9057 0.7873 37873TIP3 H170193 1.744 5.346 13.122 -0.4569 -2.1698 0.0723 37873TIP3 H270194 1.718 5.313 13.267 0.1265 -1.6254 0.3103 37874TIP3 OH270195 4.118 8.281 2.282 -0.6184 0.1673 -0.6651 37874TIP3 H170196 4.059 8.337 2.232 -0.5834 0.6742 -0.1530 37874TIP3 H270197 4.200 8.331 2.287 -0.7099 0.2569 0.1311 37875TIP3 OH270198 5.585 3.519 13.350 0.0981 0.3515 -0.2797 37875TIP3 H170199 5.594 3.614 13.355 -1.1353 0.6924 -2.9206 37875TIP3 H270200 5.658 3.490 13.295 -0.1322 -0.0818 -0.3670 37876TIP3 OH270201 9.992 0.573 0.870 -0.6688 0.5397 -0.5510 37876TIP3 H170202 10.069 0.613 0.910 0.5446 -3.8518 2.1610 37876TIP3 H270203 10.028 0.518 0.800 -0.6629 -3.6175 2.3955 37877TIP3 OH270204 10.111 3.163 1.113 0.0386 -0.3092 0.1322 37877TIP3 H170205 10.085 3.239 1.062 -2.4879 -0.6839 0.7085 37877TIP3 H270206 10.144 3.199 1.195 1.4042 0.1988 -0.6079 37878TIP3 OH270207 6.578 2.821 3.108 -0.0974 0.3913 -0.0577 37878TIP3 H170208 6.554 2.909 3.079 0.6405 -0.0082 -2.0067 37878TIP3 H270209 6.659 2.801 3.061 1.1151 -0.4266 2.1771 37879TIP3 OH270210 2.614 4.213 12.793 -0.7627 0.6628 -0.3316 37879TIP3 H170211 2.666 4.132 12.794 0.3154 1.3177 -0.7471 37879TIP3 H270212 2.530 4.187 12.757 -0.0549 -0.0818 -1.5212 37880TIP3 OH270213 9.089 0.634 5.042 -0.9927 -0.3646 0.1522 37880TIP3 H170214 9.074 0.540 5.057 -0.3401 -0.1372 2.5768 37880TIP3 H270215 9.125 0.666 5.124 2.3864 1.3039 -1.7996 37881TIP3 OH270216 0.150 7.694 12.054 -0.8724 0.5102 -0.0060 37881TIP3 H170217 0.081 7.703 12.120 -1.9244 -2.5103 -0.5541 37881TIP3 H270218 0.230 7.682 12.105 -1.4005 -0.0558 0.7101 37882TIP3 OH270219 8.215 5.065 4.182 0.6459 -0.1136 0.4134 37882TIP3 H170220 8.202 5.003 4.254 2.1024 -0.6023 0.2977 37882TIP3 H270221 8.310 5.073 4.175 0.6622 -1.4837 -2.5699 37883TIP3 OH270222 7.015 7.353 12.988 -0.3725 0.0157 -0.1623 37883TIP3 H170223 6.922 7.341 13.007 -0.5003 0.6297 -0.3795 37883TIP3 H270224 7.059 7.283 13.037 -1.1356 -1.8576 -2.0038 37884TIP3 OH270225 1.270 7.621 0.751 -0.0269 0.5825 -0.8919 37884TIP3 H170226 1.194 7.642 0.805 0.7000 3.0403 -0.7338 37884TIP3 H270227 1.343 7.664 0.795 2.1689 -4.0136 0.6413 37885TIP3 OH270228 7.939 2.798 4.188 -0.7296 0.2027 0.5565 37885TIP3 H170229 7.936 2.780 4.282 1.7540 0.4263 0.7454 37885TIP3 H270230 8.027 2.770 4.161 -0.9679 1.2209 -1.4745 37886TIP3 OH270231 7.331 7.928 2.716 0.1155 -0.9918 0.1413 37886TIP3 H170232 7.349 7.933 2.622 -1.2376 1.7879 -0.0848 37886TIP3 H270233 7.416 7.907 2.755 0.9582 -1.0848 -1.6058 37887TIP3 OH270234 4.682 1.866 0.745 -0.2806 -0.3472 -0.3498 37887TIP3 H170235 4.610 1.845 0.686 0.3998 -2.2380 -0.5701 37887TIP3 H270236 4.737 1.788 0.746 -0.6927 -0.7932 3.4394 37888TIP3 OH270237 4.057 4.041 12.251 -0.0249 -0.4621 0.6105 37888TIP3 H170238 4.038 4.095 12.328 -0.9844 -1.0394 0.8048 37888TIP3 H270239 4.146 4.009 12.266 0.5274 0.9685 0.5235 37889TIP3 OH270240 4.299 0.179 11.345 0.5386 -0.3081 -0.0613 37889TIP3 H170241 4.261 0.253 11.296 0.1608 -0.0241 0.6309 37889TIP3 H270242 4.224 0.121 11.362 0.6283 -0.3141 0.3255 37890TIP3 OH270243 5.947 0.698 10.575 -0.5220 -0.2331 0.2109 37890TIP3 H170244 5.966 0.788 10.548 1.3296 -0.8580 -0.7674 37890TIP3 H270245 5.899 0.708 10.657 -1.1020 1.6487 -0.2925 37891TIP3 OH270246 2.775 3.242 12.134 0.0980 -0.4176 0.5976 37891TIP3 H170247 2.711 3.229 12.204 2.6613 1.0709 3.4947 37891TIP3 H270248 2.753 3.327 12.097 -1.1516 -1.1137 -0.2906 37892TIP3 OH270249 5.135 0.800 4.991 0.5004 0.1738 -0.3364 37892TIP3 H170250 5.211 0.847 4.956 -1.1168 1.0795 -2.8683 37892TIP3 H270251 5.074 0.869 5.017 -1.9914 -0.2585 -4.2728 37893TIP3 OH270252 5.763 1.895 2.297 0.6751 0.7506 0.2873 37893TIP3 H170253 5.850 1.892 2.257 0.5049 -0.2979 -0.0337 37893TIP3 H270254 5.711 1.831 2.248 -0.2912 1.3755 0.4546 37894TIP3 OH270255 6.211 11.034 3.379 0.2520 0.0937 0.1823 37894TIP3 H170256 6.283 11.046 3.441 0.6410 -0.8770 -0.0651 37894TIP3 H270257 6.132 11.033 3.433 0.6122 -1.0870 0.7117 37895TIP3 OH270258 2.504 8.019 4.666 0.3281 0.4161 0.0236 37895TIP3 H170259 2.517 7.997 4.759 0.6007 -1.2961 -0.3928 37895TIP3 H270260 2.487 8.114 4.667 -0.3753 0.3263 1.8803 37896TIP3 OH270261 7.177 5.876 2.549 0.0521 -0.0742 0.3359 37896TIP3 H170262 7.265 5.912 2.551 0.1169 -0.2423 0.6924 37896TIP3 H270263 7.134 5.919 2.475 0.8200 -0.9047 -0.6290 37897TIP3 OH270264 5.051 3.723 5.138 0.1697 0.1086 0.0325 37897TIP3 H170265 5.070 3.711 5.045 -0.3094 -2.9204 0.2431 37897TIP3 H270266 5.132 3.699 5.183 -0.2340 -0.4956 0.4524 37898TIP3 OH270267 9.910 0.799 3.253 0.6397 -0.5021 0.8856 37898TIP3 H170268 9.961 0.877 3.275 -0.4183 -0.0040 1.6749 37898TIP3 H270269 9.974 0.728 3.252 1.3211 0.0602 2.0757 37899TIP3 OH270270 6.106 10.334 3.992 0.1447 -0.2260 -0.3487 37899TIP3 H170271 6.096 10.244 4.022 1.0338 -0.3758 -0.4644 37899TIP3 H270272 6.130 10.326 3.900 0.9010 0.0851 -0.1927 37900TIP3 OH270273 11.401 3.976 3.280 0.4185 0.1261 0.1511 37900TIP3 H170274 11.343 3.979 3.204 -0.7578 -0.2161 1.0029 37900TIP3 H270275 11.347 4.007 3.353 1.0544 -0.9317 1.1127 37901TIP3 OH270276 0.280 5.032 1.865 0.2035 0.5672 -0.0465 37901TIP3 H170277 0.197 4.988 1.848 -1.2718 3.7673 -2.0467 37901TIP3 H270278 0.334 5.012 1.789 0.6390 -0.0509 0.4117 37902TIP3 OH270279 4.163 7.638 10.671 0.2192 0.2023 -0.4067 37902TIP3 H170280 4.096 7.572 10.656 -0.6661 0.8633 0.4965 37902TIP3 H270281 4.118 7.722 10.657 0.8180 0.6636 0.3150 37903TIP3 OH270282 6.568 11.510 4.024 -0.8385 0.0674 0.3625 37903TIP3 H170283 6.563 11.475 3.936 -0.2662 -1.1984 0.8098 37903TIP3 H270284 6.590 11.603 4.012 0.9041 -0.4551 -0.7989 37904TIP3 OH270285 7.766 5.113 2.911 -0.2592 -0.2486 0.2871 37904TIP3 H170286 7.846 5.109 2.963 -0.3560 0.1117 0.4636 37904TIP3 H270287 7.727 5.026 2.921 0.8821 -0.9498 -1.0457 37905TIP3 OH270288 5.501 0.879 2.666 0.2062 -0.1041 -0.0252 37905TIP3 H170289 5.489 0.880 2.571 -0.1554 -0.9195 0.0000 37905TIP3 H270290 5.550 0.959 2.685 -3.0598 2.2147 -0.4146 37906TIP3 OH270291 8.706 5.250 3.018 -0.3618 -0.1810 -0.2147 37906TIP3 H170292 8.736 5.304 3.090 0.2156 -2.2036 1.1410 37906TIP3 H270293 8.667 5.312 2.956 -1.0067 1.6197 1.8641 37907TIP3 OH270294 0.487 6.283 0.403 0.1383 -0.5798 -0.1045 37907TIP3 H170295 0.484 6.312 0.312 -0.1589 0.2207 0.1513 37907TIP3 H270296 0.397 6.258 0.423 0.3042 -1.2640 -0.1834 37908TIP3 OH270297 7.570 3.796 4.156 -0.5261 0.4040 -0.3662 37908TIP3 H170298 7.599 3.833 4.239 -3.3702 -0.9862 1.4170 37908TIP3 H270299 7.513 3.863 4.118 -1.0757 0.1564 0.0018 37909TIP3 OH270300 4.552 1.070 5.019 -0.0709 -0.5945 -0.4128 37909TIP3 H170301 4.611 1.145 5.013 2.0259 -2.2383 -1.3524 37909TIP3 H270302 4.510 1.080 5.105 1.7332 0.5380 0.3955 37910TIP3 OH270303 6.667 3.211 3.218 -0.2414 0.2429 0.0387 37910TIP3 H170304 6.585 3.250 3.249 -0.3343 -0.7771 1.1757 37910TIP3 H270305 6.644 3.121 3.197 0.9669 -0.7218 2.4514 37911TIP3 OH270306 5.553 1.854 3.406 0.5469 0.9451 -0.0568 37911TIP3 H170307 5.471 1.898 3.429 -0.8423 -1.6662 0.3689 37911TIP3 H270308 5.610 1.870 3.481 -0.3963 0.9142 0.6894 37912TIP3 OH270309 2.821 10.667 2.519 0.3821 0.3615 -0.5636 37912TIP3 H170310 2.904 10.714 2.527 0.4285 0.2409 -0.3529 37912TIP3 H270311 2.758 10.722 2.566 0.6707 -0.3900 0.7339 37913TIP3 OH270312 10.133 9.651 1.422 -0.1607 0.8383 0.0112 37913TIP3 H170313 10.083 9.609 1.352 -0.7312 0.5255 0.6107 37913TIP3 H270314 10.120 9.745 1.407 0.2755 0.7967 -0.7048 37914TIP3 OH270315 9.381 4.174 9.410 0.3497 -0.3525 -0.5000 37914TIP3 H170316 9.344 4.227 9.481 0.5436 -0.8170 -0.0471 37914TIP3 H270317 9.392 4.236 9.338 -0.0200 0.0869 -0.1882 37915TIP3 OH270318 3.296 8.588 3.311 0.3548 -0.1367 0.1144 37915TIP3 H170319 3.255 8.506 3.340 -2.0395 0.3485 -1.6270 37915TIP3 H270320 3.302 8.580 3.216 1.0682 1.2998 0.0095 37916TIP3 OH270321 8.787 1.364 0.420 0.2054 -0.0583 -0.1917 37916TIP3 H170322 8.721 1.296 0.407 -0.1147 0.4199 -1.1063 37916TIP3 H270323 8.855 1.345 0.356 -0.6435 1.3974 -1.5979 37917TIP3 OH270324 8.496 3.114 8.883 -0.2923 -0.6356 0.5752 37917TIP3 H170325 8.536 3.201 8.892 -3.2204 0.8917 0.1740 37917TIP3 H270326 8.558 3.065 8.830 1.1609 1.4652 0.1958 37918TIP3 OH270327 6.722 4.479 12.934 -0.6003 0.8428 0.3788 37918TIP3 H170328 6.804 4.441 12.902 -0.7880 0.8729 -0.1496 37918TIP3 H270329 6.742 4.572 12.947 -0.3674 0.7259 0.8948 37919TIP3 OH270330 6.671 10.919 5.357 -0.0991 -0.3266 0.4479 37919TIP3 H170331 6.695 11.003 5.396 0.4018 0.1399 -0.8143 37919TIP3 H270332 6.602 10.940 5.295 1.4412 -0.4546 -1.4185 37920TIP3 OH270333 3.882 0.813 3.803 0.0272 0.0628 -0.4410 37920TIP3 H170334 3.877 0.790 3.711 -2.4745 -1.9906 0.0883 37920TIP3 H270335 3.797 0.853 3.823 1.0722 1.8545 0.6790 37921TIP3 OH270336 9.520 8.176 1.323 -0.2520 -0.1358 0.6103 37921TIP3 H170337 9.446 8.127 1.288 -0.2474 1.1821 -1.3976 37921TIP3 H270338 9.594 8.115 1.320 -1.2414 -1.5870 2.9725 37922TIP3 OH270339 2.369 6.863 2.242 -0.3255 0.0341 -0.0873 37922TIP3 H170340 2.396 6.775 2.216 -0.4417 -0.8065 2.3553 37922TIP3 H270341 2.341 6.905 2.161 0.1740 -2.0051 -1.3848 37923TIP3 OH270342 6.851 10.667 4.587 0.2334 0.7908 0.2943 37923TIP3 H170343 6.942 10.679 4.614 0.1097 -0.8001 1.6338 37923TIP3 H270344 6.801 10.721 4.648 -0.0087 -2.4326 3.3058 37924TIP3 OH270345 11.158 7.927 13.617 0.1428 0.4236 -0.7471 37924TIP3 H170346 11.178 7.890 13.532 -0.6746 -0.0792 -0.7363 37924TIP3 H270347 11.062 7.933 13.619 0.1714 0.8166 -0.0294 37925TIP3 OH270348 8.161 2.320 1.878 -0.4197 -0.9389 0.7522 37925TIP3 H170349 8.216 2.253 1.919 -0.4713 -0.5037 1.5592 37925TIP3 H270350 8.197 2.331 1.790 1.4501 0.0704 1.5869 37926TIP3 OH270351 7.055 3.467 2.296 -0.1920 -0.5053 -0.1425 37926TIP3 H170352 7.059 3.372 2.305 0.2087 -0.5631 -0.8608 37926TIP3 H270353 7.143 3.497 2.319 -0.0316 -0.3954 -0.9042 37927TIP3 OH270354 8.371 6.914 2.176 0.2643 -0.5713 0.2352 37927TIP3 H170355 8.288 6.868 2.191 0.4050 -1.2531 -0.9659 37927TIP3 H270356 8.346 7.005 2.164 -0.1569 -0.5301 1.2723 37928TIP3 OH270357 4.105 2.094 4.133 -0.2521 0.1886 0.1147 37928TIP3 H170358 4.036 2.103 4.067 0.4430 2.7079 -0.3777 37928TIP3 H270359 4.058 2.087 4.216 -1.1413 -2.8720 -0.5256 37929TIP3 OH270360 0.749 2.549 2.308 -0.1362 -0.2002 0.3079 37929TIP3 H170361 0.696 2.549 2.388 -0.8777 -1.8386 -0.1414 37929TIP3 H270362 0.691 2.512 2.241 0.1303 1.9994 -1.2616 37930TIP3 OH270363 6.127 2.371 11.137 0.3703 -0.5217 0.0874 37930TIP3 H170364 6.217 2.356 11.168 0.7836 -1.4478 -1.4244 37930TIP3 H270365 6.125 2.464 11.114 1.1636 -0.6230 -0.4472 37931TIP3 OH270366 11.478 3.911 13.267 -0.5570 -0.4133 0.1158 37931TIP3 H170367 11.561 3.915 13.219 0.5902 -2.6860 1.6887 37931TIP3 H270368 11.419 3.864 13.208 0.1655 -1.2389 0.0221 37932TIP3 OH270369 1.441 2.663 10.779 0.0677 -0.4767 -0.2180 37932TIP3 H170370 1.439 2.758 10.791 2.7183 -0.4681 0.7663 37932TIP3 H270371 1.349 2.636 10.785 -0.7507 2.0069 -0.6160 37933TIP3 OH270372 10.588 5.161 3.081 -0.2331 -0.6319 0.2642 37933TIP3 H170373 10.644 5.103 3.132 -2.5429 -1.6486 1.8322 37933TIP3 H270374 10.508 5.111 3.068 -1.3185 1.2338 -0.6568 37934TIP3 OH270375 4.931 7.202 2.285 -0.3414 0.1111 0.3616 37934TIP3 H170376 4.953 7.166 2.199 -2.8109 -0.5943 -0.0578 37934TIP3 H270377 4.989 7.155 2.346 1.2916 0.4653 -0.8516 37935TIP3 OH270378 6.791 3.865 3.809 0.5952 0.2424 0.4486 37935TIP3 H170379 6.719 3.812 3.774 0.2423 0.4289 0.8847 37935TIP3 H270380 6.783 3.856 3.904 0.4372 1.2061 0.5303 37936TIP3 OH270381 1.905 9.131 0.558 -0.3593 1.0588 -0.3591 37936TIP3 H170382 1.860 9.064 0.609 -0.5149 0.1882 -1.5950 37936TIP3 H270383 1.983 9.087 0.524 -0.8351 1.2601 -1.7749 37937TIP3 OH270384 8.904 10.884 3.861 0.0440 0.2643 -0.0128 37937TIP3 H170385 8.993 10.864 3.889 0.4301 0.4439 -1.0800 37937TIP3 H270386 8.912 10.963 3.808 -0.3098 -1.2379 -2.4708 37938TIP3 OH270387 7.416 1.092 2.049 -0.2780 -0.2456 -0.5468 37938TIP3 H170388 7.454 1.076 2.136 1.4152 -1.0339 -1.3740 37938TIP3 H270389 7.402 1.187 2.046 1.3060 0.0362 -0.0264 37939TIP3 OH270390 1.990 9.961 3.400 -0.0745 0.3666 -0.6538 37939TIP3 H170391 2.005 9.902 3.474 -1.6911 2.5283 1.5169 37939TIP3 H270392 1.908 9.931 3.361 -0.9384 1.1781 0.4986 37940TIP3 OH270393 4.838 3.163 13.129 0.1481 0.2893 0.0701 37940TIP3 H170394 4.862 3.145 13.220 -1.9687 1.7254 1.0108 37940TIP3 H270395 4.921 3.173 13.083 1.2908 -1.5090 1.5869 37941TIP3 OH270396 8.446 9.309 13.422 -0.5624 0.2373 -0.2243 37941TIP3 H170397 8.397 9.383 13.458 0.5585 0.4652 0.9103 37941TIP3 H270398 8.417 9.233 13.473 -1.0124 0.0521 -0.7442 37942TIP3 OH270399 9.040 4.628 3.538 -0.2065 0.0681 -0.3794 37942TIP3 H170400 9.028 4.709 3.487 0.0397 0.0085 -0.5378 37942TIP3 H270401 9.028 4.558 3.475 -0.8847 -0.0312 -0.1385 37943TIP3 OH270402 2.366 8.250 1.314 0.6583 0.2102 0.2560 37943TIP3 H170403 2.393 8.172 1.361 0.9453 0.3365 0.3081 37943TIP3 H270404 2.441 8.310 1.323 0.5437 0.3926 0.0046 37944TIP3 OH270405 6.623 4.403 4.867 -0.3510 0.0993 0.5818 37944TIP3 H170406 6.632 4.346 4.944 0.9108 -0.3010 0.1529 37944TIP3 H270407 6.654 4.350 4.794 0.3709 1.1656 0.0957 37945TIP3 OH270408 1.459 3.781 0.539 0.1337 -0.1724 0.1315 37945TIP3 H170409 1.517 3.710 0.510 1.9612 1.9935 -1.9588 37945TIP3 H270410 1.501 3.814 0.618 0.1895 -0.3657 0.1845 37946TIP3 OH270411 8.627 3.205 13.491 -0.1111 0.5233 0.5140 37946TIP3 H170412 8.586 3.291 13.495 0.8965 1.0832 -0.5095 37946TIP3 H270413 8.613 3.177 13.401 2.1522 0.9781 -0.0418 37947TIP3 OH270414 6.304 3.199 2.980 -0.4650 -0.2159 0.2044 37947TIP3 H170415 6.252 3.230 2.906 -0.4791 -0.9925 -0.1156 37947TIP3 H270416 6.280 3.258 3.052 -0.0871 0.8546 -0.5205 37948TIP3 OH270417 7.926 0.014 0.451 -0.1703 0.0676 0.0471 37948TIP3 H170418 7.968 0.100 0.461 -0.9229 0.5111 -0.5184 37948TIP3 H270419 7.976 -0.044 0.509 0.6252 0.7866 0.1023 37949TIP3 OH270420 4.981 5.282 4.231 -0.0935 0.6618 -0.0999 37949TIP3 H170421 5.027 5.213 4.184 -0.9047 0.8602 -1.2224 37949TIP3 H270422 4.983 5.254 4.323 1.0421 -0.0034 -0.3058 37950TIP3 OH270423 4.489 8.496 1.144 0.6949 -0.2560 -0.0786 37950TIP3 H170424 4.442 8.514 1.062 -0.5059 -0.7471 0.4779 37950TIP3 H270425 4.457 8.562 1.205 1.3461 -0.0894 0.0852 37951TIP3 OH270426 7.169 0.590 3.304 -0.4401 -0.2730 -0.2123 37951TIP3 H170427 7.186 0.496 3.305 0.8322 -0.0494 0.3322 37951TIP3 H270428 7.182 0.616 3.212 0.6104 -0.4003 -0.1138 37952TIP3 OH270429 2.219 11.026 2.878 0.8027 -0.4473 -0.0276 37952TIP3 H170430 2.292 11.014 2.818 0.0134 -0.4603 -1.0106 37952TIP3 H270431 2.256 11.074 2.952 2.1994 -1.9946 0.3216 37953TIP3 OH270432 7.264 5.781 11.294 0.2167 0.9101 0.4827 37953TIP3 H170433 7.249 5.741 11.380 1.0525 -1.8828 -0.5595 37953TIP3 H270434 7.359 5.791 11.289 0.3457 -0.6036 -0.7373 37954TIP3 OH270435 3.341 0.382 2.122 -0.6448 -0.5786 -0.3471 37954TIP3 H170436 3.268 0.384 2.061 -1.8053 0.2048 1.0185 37954TIP3 H270437 3.368 0.474 2.129 -0.8236 -0.5989 0.6498 37955TIP3 OH270438 2.393 10.556 10.055 -1.0561 0.2456 -0.7422 37955TIP3 H170439 2.419 10.647 10.037 -0.0781 -0.0001 -0.6043 37955TIP3 H270440 2.452 10.503 10.001 -0.4855 -0.3638 0.4360 37956TIP3 OH270441 5.891 9.750 11.366 0.1631 0.1290 0.2530 37956TIP3 H170442 5.865 9.703 11.287 -2.2282 1.2744 0.2852 37956TIP3 H270443 5.879 9.687 11.437 0.4045 -0.2866 -0.0730 37957TIP3 OH270444 1.107 5.503 2.168 -0.0443 -0.4947 0.2465 37957TIP3 H170445 1.047 5.518 2.241 0.2514 -0.6979 0.5365 37957TIP3 H270446 1.069 5.429 2.121 -1.3700 0.9336 -1.0443 37958TIP3 OH270447 5.660 3.663 0.918 -0.2805 -0.5646 -0.2656 37958TIP3 H170448 5.581 3.711 0.943 0.3895 0.0161 0.8338 37958TIP3 H270449 5.653 3.652 0.823 -0.4093 1.8393 -0.5941 37959TIP3 OH270450 3.023 5.407 3.100 0.1647 -0.6421 0.0680 37959TIP3 H170451 3.005 5.432 3.009 0.1646 0.9450 0.4687 37959TIP3 H270452 2.962 5.460 3.151 2.6090 1.2780 1.1741 37960TIP3 OH270453 1.467 1.736 1.835 0.0693 0.2810 -0.6695 37960TIP3 H170454 1.436 1.660 1.885 0.9242 0.1829 -0.2614 37960TIP3 H270455 1.453 1.811 1.892 1.3116 0.1345 -0.1244 37961TIP3 OH270456 4.087 5.338 0.507 0.3822 0.2215 -0.2900 37961TIP3 H170457 4.086 5.396 0.431 -0.9685 0.6445 0.0190 37961TIP3 H270458 4.033 5.383 0.572 1.7537 0.0221 1.0609 37962TIP3 OH270459 6.850 2.559 13.453 0.7750 -0.1309 -0.3020 37962TIP3 H170460 6.782 2.578 13.517 -0.8000 -2.2122 -1.2400 37962TIP3 H270461 6.899 2.485 13.490 1.8203 0.6141 -0.1551 37963TIP3 OH270462 2.547 6.217 4.018 -0.0612 0.3135 -1.1426 37963TIP3 H170463 2.621 6.194 3.962 0.1312 -1.9322 -0.0906 37963TIP3 H270464 2.584 6.278 4.082 0.7756 -0.3396 -0.9733 37964TIP3 OH270465 4.932 0.364 0.074 0.1564 -0.2072 -0.2265 37964TIP3 H170466 4.899 0.309 0.002 -0.0612 1.1366 -1.1824 37964TIP3 H270467 4.874 0.440 0.075 2.7176 1.9440 -1.5474 37965TIP3 OH270468 7.659 10.232 2.461 -0.3231 -0.2384 -0.0228 37965TIP3 H170469 7.637 10.231 2.367 1.3112 0.1421 -0.4482 37965TIP3 H270470 7.584 10.190 2.503 -0.9162 -0.8082 -1.5435 37966TIP3 OH270471 6.140 2.237 13.233 -1.0902 -0.0615 0.0441 37966TIP3 H170472 6.159 2.252 13.140 -3.6930 -1.2361 -0.7843 37966TIP3 H270473 6.090 2.314 13.260 -0.2216 0.3407 0.5462 37967TIP3 OH270474 4.837 6.381 0.671 0.3321 0.7166 0.1426 37967TIP3 H170475 4.785 6.388 0.592 0.9448 -0.8858 -0.4537 37967TIP3 H270476 4.790 6.318 0.726 2.1450 -1.7358 -0.9309 37968TIP3 OH270477 9.231 10.930 2.790 0.2371 0.1033 0.4248 37968TIP3 H170478 9.136 10.924 2.778 0.2475 -0.0133 0.3958 37968TIP3 H270479 9.247 11.022 2.811 0.6009 1.2061 -3.7311 37969TIP3 OH270480 2.426 8.302 1.647 -0.0825 -0.4675 0.0283 37969TIP3 H170481 2.507 8.347 1.674 -1.1550 -0.0026 2.7199 37969TIP3 H270482 2.389 8.268 1.728 -1.7979 -2.1039 -1.3592 37970TIP3 OH270483 1.924 8.096 12.718 0.0204 0.0007 0.0657 37970TIP3 H170484 1.886 8.125 12.801 -1.5382 -1.7126 0.0178 37970TIP3 H270485 1.849 8.071 12.665 1.0344 0.4231 -1.6418 37971TIP3 OH270486 0.607 1.653 0.777 -0.2643 -0.4868 -0.2370 37971TIP3 H170487 0.541 1.684 0.715 -0.5413 -1.4763 -0.4435 37971TIP3 H270488 0.596 1.558 0.780 0.9526 -0.6456 -0.0496 37972TIP3 OH270489 2.738 8.004 0.283 -0.0315 0.2641 -0.0990 37972TIP3 H170490 2.757 8.066 0.354 -1.8652 0.2182 0.4686 37972TIP3 H270491 2.825 7.981 0.248 0.8686 0.7727 1.6907 37973TIP3 OH270492 7.553 0.802 3.713 0.1090 0.1851 -0.1553 37973TIP3 H170493 7.509 0.731 3.666 -0.8500 -0.2002 1.2717 37973TIP3 H270494 7.599 0.759 3.785 -0.6896 1.0038 0.8864 37974TIP3 OH270495 0.971 4.517 4.598 -0.1785 -0.5734 -0.8453 37974TIP3 H170496 0.948 4.460 4.672 0.6506 -0.2122 -0.2973 37974TIP3 H270497 1.062 4.495 4.579 0.6110 1.5001 0.2605 37975TIP3 OH270498 5.466 11.307 3.424 0.1693 -0.3981 -0.5590 37975TIP3 H170499 5.440 11.298 3.332 0.1286 -0.6483 -0.5251 37975TIP3 H270500 5.457 11.218 3.459 -0.4522 -0.1788 -0.1479 37976TIP3 OH270501 4.515 9.212 12.575 -0.1841 0.3511 -0.2667 37976TIP3 H170502 4.428 9.200 12.613 -0.1099 1.1525 0.1666 37976TIP3 H270503 4.501 9.271 12.500 0.2703 2.3120 1.1144 37977TIP3 OH270504 3.211 2.962 2.379 -0.4239 -0.1312 -0.5303 37977TIP3 H170505 3.118 2.961 2.402 -0.5438 2.4099 -0.5783 37977TIP3 H270506 3.255 2.923 2.454 -1.5717 -3.3588 -1.3658 37978TIP3 OH270507 5.786 8.282 0.263 -0.1077 -0.4163 0.1968 37978TIP3 H170508 5.811 8.239 0.181 1.0418 0.3870 0.0977 37978TIP3 H270509 5.693 8.261 0.274 -0.4866 0.0367 -1.6905 37979TIP3 OH270510 9.575 0.921 5.131 -0.1151 0.3872 -0.4600 37979TIP3 H170511 9.618 0.846 5.090 1.1764 0.6825 0.2757 37979TIP3 H270512 9.596 0.994 5.073 1.5524 0.7702 0.5478 37980TIP3 OH270513 3.266 0.818 1.738 0.1388 -0.2362 -0.0836 37980TIP3 H170514 3.217 0.737 1.722 0.7279 -0.6927 0.3784 37980TIP3 H270515 3.318 0.799 1.816 2.0884 -0.2473 -1.3092 37981TIP3 OH270516 10.352 9.947 12.839 0.1790 -0.1550 0.1765 37981TIP3 H170517 10.332 10.039 12.857 -0.5868 -0.0704 -1.0141 37981TIP3 H270518 10.413 9.922 12.908 1.5856 1.6778 -0.3269 37982TIP3 OH270519 9.739 7.657 4.649 0.0157 -0.5365 -0.0883 37982TIP3 H170520 9.775 7.635 4.735 0.2509 1.8660 0.5066 37982TIP3 H270521 9.659 7.705 4.668 1.0201 1.6687 -1.0717 37983TIP3 OH270522 5.204 2.538 0.733 -0.0798 0.1800 0.3140 37983TIP3 H170523 5.140 2.483 0.779 1.3417 -1.7130 0.1501 37983TIP3 H270524 5.281 2.482 0.724 1.8083 2.5312 0.9304 37984TIP3 OH270525 8.739 4.271 1.942 1.2213 0.5705 0.1817 37984TIP3 H170526 8.695 4.188 1.924 0.7007 1.0535 -0.8598 37984TIP3 H270527 8.737 4.279 2.038 -2.1492 1.1830 0.1927 37985TIP3 OH270528 8.404 4.239 2.746 -0.0334 0.0741 0.4774 37985TIP3 H170529 8.343 4.183 2.794 -0.3260 -0.5784 -0.6156 37985TIP3 H270530 8.486 4.191 2.746 -0.3091 -0.4146 -0.5405 37986TIP3 OH270531 0.123 0.576 4.501 0.2524 0.2812 0.6822 37986TIP3 H170532 0.061 0.649 4.501 0.9949 0.9299 -0.0287 37986TIP3 H270533 0.183 0.595 4.573 1.5483 1.3760 -0.6156 37987TIP3 OH270534 5.742 5.724 4.491 -0.4392 -0.1898 0.2835 37987TIP3 H170535 5.717 5.632 4.487 1.3896 -0.9292 3.0068 37987TIP3 H270536 5.659 5.770 4.502 -1.4987 -1.3044 -2.2266 37988TIP3 OH270537 3.244 6.544 0.695 -0.2491 -0.1778 0.2792 37988TIP3 H170538 3.278 6.621 0.740 0.0882 -0.6639 0.8689 37988TIP3 H270539 3.265 6.471 0.753 -0.8581 -0.6796 -0.1154 37989TIP3 OH270540 4.731 5.387 4.493 0.6294 -0.0897 -0.0142 37989TIP3 H170541 4.795 5.315 4.490 0.4905 -0.3736 2.2465 37989TIP3 H270542 4.712 5.399 4.586 -2.6657 -0.0592 -0.5541 37990TIP3 OH270543 6.949 10.676 2.987 -0.3938 0.0712 0.7646 37990TIP3 H170544 7.041 10.672 2.962 -0.7288 0.3639 -0.6288 37990TIP3 H270545 6.934 10.768 3.009 -0.4506 0.1208 0.5267 37991TIP3 OH270546 2.402 10.179 1.720 -0.0830 0.7552 -0.4424 37991TIP3 H170547 2.333 10.133 1.768 0.6135 0.1034 -0.0278 37991TIP3 H270548 2.415 10.127 1.641 -1.6782 2.1880 -1.7173 37992TIP3 OH270549 0.352 2.492 1.335 -0.4557 -0.1230 -0.0794 37992TIP3 H170550 0.282 2.553 1.359 0.4684 1.2098 -0.6785 37992TIP3 H270551 0.307 2.422 1.288 -1.7674 -0.8000 2.0230 37993TIP3 OH270552 9.334 1.265 0.168 0.1642 -0.2536 0.1012 37993TIP3 H170553 9.270 1.229 0.229 -2.6289 2.8897 -0.6446 37993TIP3 H270554 9.301 1.353 0.147 2.2301 -0.1856 -4.0240 37994TIP3 OH270555 6.646 8.243 13.245 0.5363 -0.0774 -0.4041 37994TIP3 H170556 6.721 8.285 13.204 2.1575 -2.1195 0.3191 37994TIP3 H270557 6.684 8.179 13.306 -1.7826 0.1944 1.4711 37995TIP3 OH270558 2.559 10.491 13.483 0.0106 -0.0188 -0.2076 37995TIP3 H170559 2.586 10.403 13.511 1.4381 0.3817 -0.2601 37995TIP3 H270560 2.465 10.494 13.502 -0.1370 -1.6638 -0.4961 37996TIP3 OH270561 4.758 0.681 9.300 0.1320 -0.5360 0.0689 37996TIP3 H170562 4.717 0.744 9.359 0.0884 -0.7824 0.3043 37996TIP3 H270563 4.746 0.596 9.343 2.9013 -0.3983 1.3374 37997TIP3 OH270564 7.317 3.500 1.615 -0.3395 0.3633 -0.4091 37997TIP3 H170565 7.394 3.535 1.661 0.0125 0.9370 -1.3861 37997TIP3 H270566 7.352 3.429 1.561 -0.5264 0.4930 -0.7048 37998TIP3 OH270567 5.142 4.560 1.138 0.0895 -0.0040 -0.6251 37998TIP3 H170568 5.151 4.487 1.077 0.0006 -2.0283 1.6717 37998TIP3 H270569 5.230 4.594 1.148 0.2398 -0.2054 -1.1940 37999TIP3 OH270570 10.052 0.582 1.563 -0.0112 0.3102 -0.6903 37999TIP3 H170571 10.099 0.585 1.646 -0.6779 -0.3206 -0.2755 37999TIP3 H270572 9.970 0.535 1.583 -0.1640 0.1108 -1.7035 38000TIP3 OH270573 4.106 0.700 4.839 0.2864 -0.3500 0.1106 38000TIP3 H170574 4.089 0.721 4.747 -0.5274 -0.0820 0.3203 38000TIP3 H270575 4.033 0.644 4.865 0.4488 -0.3249 0.6276 38001TIP3 OH270576 7.869 8.244 12.408 -0.0495 0.3496 -0.1180 38001TIP3 H170577 7.847 8.210 12.495 0.7273 -3.3009 -1.1779 38001TIP3 H270578 7.811 8.319 12.396 -0.9485 0.3071 3.0752 38002TIP3 OH270579 9.192 5.811 4.156 -0.3233 -0.3332 0.2746 38002TIP3 H170580 9.188 5.716 4.151 -0.5486 -0.2686 -1.3561 38002TIP3 H270581 9.149 5.833 4.239 1.8902 -1.7396 1.9145 38003TIP3 OH270582 2.720 10.974 13.010 -0.2137 0.3850 0.3814 38003TIP3 H170583 2.779 10.971 12.935 0.1885 -0.5401 0.7239 38003TIP3 H270584 2.761 11.037 13.070 0.0442 0.2898 0.3066 38004TIP3 OH270585 7.652 2.816 5.290 -0.2484 0.5587 -0.0029 38004TIP3 H170586 7.721 2.750 5.302 -0.4594 0.5274 1.2473 38004TIP3 H270587 7.696 2.900 5.303 -0.0299 0.6711 -1.3511 38005TIP3 OH270588 9.595 2.007 3.997 -0.5445 0.2191 -0.3979 38005TIP3 H170589 9.503 2.003 3.971 -0.6981 0.3906 0.1062 38005TIP3 H270590 9.639 1.942 3.941 -0.8296 0.6924 -1.1926 38006TIP3 OH270591 6.985 9.970 0.865 -0.3015 0.1494 -0.2326 38006TIP3 H170592 7.018 10.043 0.811 -0.2170 0.5502 0.3513 38006TIP3 H270593 7.063 9.930 0.902 -0.3926 0.2965 0.1250 38007TIP3 OH270594 8.946 3.059 3.461 0.0926 -0.1035 -0.2085 38007TIP3 H170595 8.999 3.122 3.510 -0.9156 0.6751 -0.0882 38007TIP3 H270596 8.983 2.974 3.484 1.2210 0.3999 -0.0474 38008TIP3 OH270597 0.105 8.432 3.694 0.4090 0.7214 0.2276 38008TIP3 H170598 0.041 8.397 3.756 -1.9143 0.2470 -2.2338 38008TIP3 H270599 0.143 8.354 3.653 0.6350 1.0418 -0.1749 38009TIP3 OH270600 10.233 8.341 11.735 -0.6394 -0.7099 -0.4421 38009TIP3 H170601 10.294 8.390 11.789 0.5439 -1.9456 -0.6037 38009TIP3 H270602 10.161 8.402 11.719 0.0449 0.4286 0.6293 38010TIP3 OH270603 0.101 4.234 13.248 0.5344 0.3916 0.0949 38010TIP3 H170604 0.129 4.155 13.202 -1.6658 -0.4520 0.0829 38010TIP3 H270605 0.153 4.235 13.328 2.5946 0.5027 -1.1949 38011TIP3 OH270606 10.218 6.257 12.157 0.7340 0.0748 0.4340 38011TIP3 H170607 10.291 6.271 12.096 1.0920 -0.8525 0.6486 38011TIP3 H270608 10.219 6.164 12.176 -0.8443 -0.0669 0.0267 38012TIP3 OH270609 1.081 2.495 2.622 0.0234 0.5845 0.5247 38012TIP3 H170610 1.159 2.491 2.677 -0.7050 1.0713 1.6341 38012TIP3 H270611 1.106 2.451 2.541 1.3788 0.5628 0.9336 38013TIP3 OH270612 7.568 2.864 3.711 -0.1478 0.0943 -0.6637 38013TIP3 H170613 7.512 2.854 3.634 -0.0329 0.7975 -0.8446 38013TIP3 H270614 7.652 2.827 3.685 -0.0382 0.5447 -0.9617 38014TIP3 OH270615 7.317 3.310 4.468 -0.6270 -0.1949 -0.3967 38014TIP3 H170616 7.396 3.265 4.438 0.1804 0.6930 0.3398 38014TIP3 H270617 7.271 3.333 4.388 -0.3981 -1.1669 -0.8236 38015TIP3 OH270618 5.891 2.985 2.046 0.4098 0.7706 -0.6284 38015TIP3 H170619 5.847 3.002 1.963 -0.0666 -0.7488 -0.7120 38015TIP3 H270620 5.893 3.071 2.089 -1.1534 1.2144 -1.3343 38016TIP3 OH270621 2.188 0.256 3.428 -0.1581 -0.6029 -0.0191 38016TIP3 H170622 2.147 0.175 3.459 1.3781 -1.4241 -0.0432 38016TIP3 H270623 2.253 0.277 3.494 -0.2340 0.3799 -0.2455 38017TIP3 OH270624 8.812 0.166 10.304 0.5515 0.0736 -0.1130 38017TIP3 H170625 8.737 0.163 10.245 0.0438 0.6098 0.4861 38017TIP3 H270626 8.888 0.173 10.246 0.2732 -1.9268 -0.7858 38018TIP3 OH270627 7.929 1.575 13.410 0.5221 0.1965 -0.3068 38018TIP3 H170628 7.926 1.504 13.474 1.7074 -0.5487 -1.0466 38018TIP3 H270629 7.981 1.540 13.338 -1.0761 0.8893 -1.8596 38019TIP3 OH270630 11.160 3.108 3.151 -0.8323 -0.8352 -0.1975 38019TIP3 H170631 11.227 3.040 3.148 0.9261 0.7982 0.1234 38019TIP3 H270632 11.184 3.162 3.226 -2.8018 -0.4353 0.2061 38020TIP3 OH270633 9.911 1.362 13.028 -0.3046 -0.5664 0.7534 38020TIP3 H170634 9.993 1.352 12.979 -0.6229 3.2342 -0.9028 38020TIP3 H270635 9.938 1.385 13.117 0.3430 -1.9079 0.9253 38021TIP3 OH270636 7.809 0.547 4.892 0.1804 0.5195 -0.2688 38021TIP3 H170637 7.747 0.518 4.825 0.8239 2.0239 -1.5682 38021TIP3 H270638 7.768 0.521 4.974 -0.4961 -1.6488 -1.1986 38022TIP3 OH270639 7.824 10.543 11.365 -0.3347 0.4043 0.5027 38022TIP3 H170640 7.913 10.571 11.346 0.4140 -0.3981 2.5915 38022TIP3 H270641 7.830 10.496 11.448 -2.7784 0.6998 0.9345 38023TIP3 OH270642 9.445 0.988 5.365 -0.1694 0.4054 -0.4135 38023TIP3 H170643 9.517 1.050 5.374 -0.2436 0.6442 -1.3176 38023TIP3 H270644 9.471 0.932 5.292 -0.5936 0.0642 -0.3049 38024TIP3 OH270645 8.872 10.917 3.033 0.5162 -0.3947 -0.1980 38024TIP3 H170646 8.877 10.827 3.065 1.0724 -0.7186 -1.1438 38024TIP3 H270647 8.925 10.968 3.094 0.9839 -0.8798 -0.1990 38025TIP3 OH270648 3.324 5.670 4.501 -0.0032 -0.2513 0.0393 38025TIP3 H170649 3.252 5.620 4.462 -0.0463 -0.9027 0.8984 38025TIP3 H270650 3.401 5.614 4.490 0.5379 0.7537 -1.5099 38026TIP3 OH270651 10.424 5.798 1.055 -0.2153 0.1726 0.2805 38026TIP3 H170652 10.430 5.780 1.149 0.3860 -1.0722 0.0215 38026TIP3 H270653 10.447 5.715 1.013 0.3703 0.9456 -0.9805 38027TIP3 OH270654 9.620 6.128 1.778 0.3862 -0.1645 0.2924 38027TIP3 H170655 9.558 6.200 1.795 0.9266 0.0706 1.3820 38027TIP3 H270656 9.660 6.111 1.864 -0.5521 -2.5444 0.3357 38028TIP3 OH270657 10.249 0.882 12.419 -0.2462 0.4187 0.1895 38028TIP3 H170658 10.171 0.908 12.370 0.1013 1.9966 0.4298 38028TIP3 H270659 10.256 0.946 12.490 1.4647 0.5287 -0.0368 38029TIP3 OH270660 2.361 0.864 0.790 0.0475 0.2610 -0.4534 38029TIP3 H170661 2.282 0.913 0.768 -1.1859 -0.3583 2.1249 38029TIP3 H270662 2.349 0.778 0.749 -1.7118 -0.5392 1.4942 38030TIP3 OH270663 3.276 10.605 2.799 0.1874 0.1625 0.3055 38030TIP3 H170664 3.249 10.623 2.889 -0.5284 -1.3973 0.4401 38030TIP3 H270665 3.293 10.510 2.798 -1.3309 -0.1513 -1.5577 38031TIP3 OH270666 2.146 1.293 13.603 1.0514 0.0897 0.9333 38031TIP3 H170667 2.087 1.367 13.583 -1.0642 -1.3975 1.3801 38031TIP3 H270668 2.125 1.269 13.693 -1.3367 -3.5784 -0.4073 38032TIP3 OH270669 6.594 5.955 4.130 0.1154 -0.0111 0.9831 38032TIP3 H170670 6.614 5.880 4.186 -0.0625 0.7540 2.1162 38032TIP3 H270671 6.521 5.999 4.174 1.1351 1.6195 1.1325 38033TIP3 OH270672 3.407 0.268 3.219 0.1564 -0.1089 -0.4685 38033TIP3 H170673 3.355 0.339 3.182 0.1008 1.1360 1.8094 38033TIP3 H270674 3.353 0.190 3.206 -2.2498 1.0787 1.5499 38034TIP3 OH270675 2.936 3.563 0.292 0.2330 0.1960 -0.0418 38034TIP3 H170676 2.941 3.478 0.248 -0.9864 -1.0477 2.0766 38034TIP3 H270677 2.842 3.578 0.304 0.4885 1.1065 0.9589 38035TIP3 OH270678 9.813 3.669 0.926 -0.3279 -0.1573 0.1653 38035TIP3 H170679 9.891 3.719 0.951 0.6172 -2.1155 1.3699 38035TIP3 H270680 9.777 3.637 1.009 -1.8026 -0.2020 -0.4627 38036TIP3 OH270681 7.459 6.840 1.611 0.0668 0.1351 -0.0593 38036TIP3 H170682 7.507 6.919 1.633 -1.4620 1.4288 -1.0956 38036TIP3 H270683 7.496 6.811 1.527 0.9080 -0.5107 0.5250 38037TIP3 OH270684 7.807 3.739 4.544 -0.0934 -0.7816 -0.3093 38037TIP3 H170685 7.812 3.829 4.577 -2.5557 -0.5074 -0.5317 38037TIP3 H270686 7.807 3.685 4.623 -0.4165 -0.4828 -0.1035 38038TIP3 OH270687 6.097 0.156 1.272 0.1976 -0.0479 0.2977 38038TIP3 H170688 6.191 0.161 1.289 -0.0303 -1.9932 2.8266 38038TIP3 H270689 6.057 0.177 1.357 -1.6145 -0.2839 -0.4639 38039TIP3 OH270690 8.672 2.595 5.575 0.6838 0.4339 0.8827 38039TIP3 H170691 8.667 2.629 5.485 0.1575 -0.9577 0.3614 38039TIP3 H270692 8.765 2.579 5.589 0.9134 1.7785 1.0399 38040TIP3 OH270693 5.819 2.161 2.756 0.0257 0.3490 0.6400 38040TIP3 H170694 5.805 2.254 2.739 0.5717 0.1221 -1.2812 38040TIP3 H270695 5.746 2.117 2.713 -0.1104 -0.1495 1.3532 38041TIP3 OH270696 1.619 0.382 1.920 -0.1515 0.6844 -0.1506 38041TIP3 H170697 1.651 0.442 1.853 -1.3646 -0.4403 -1.7907 38041TIP3 H270698 1.668 0.406 1.999 0.8884 2.4218 -1.2736 38042TIP3 OH270699 2.698 8.448 12.326 -0.2425 -0.5093 0.7612 38042TIP3 H170700 2.712 8.524 12.383 0.1646 -1.2736 1.7029 38042TIP3 H270701 2.756 8.381 12.361 0.2913 -0.9018 -0.7823 38043TIP3 OH270702 6.751 5.465 3.560 -0.1843 -0.2341 -0.8640 38043TIP3 H170703 6.843 5.481 3.540 -0.2666 2.6419 0.5599 38043TIP3 H270704 6.708 5.550 3.545 -2.1231 -0.8178 0.9531 38044TIP3 OH270705 11.119 8.070 12.937 0.4435 0.5170 -0.2293 38044TIP3 H170706 11.056 8.086 13.007 0.3778 -0.6971 0.0111 38044TIP3 H270707 11.203 8.099 12.973 0.2806 0.6205 0.0728 38045TIP3 OH270708 2.403 1.349 2.324 -0.3411 0.2230 -0.0931 38045TIP3 H170709 2.385 1.278 2.263 0.8112 -1.0857 0.9961 38045TIP3 H270710 2.499 1.352 2.329 -0.3439 -1.0324 3.0017 38046TIP3 OH270711 0.476 1.802 1.011 -0.1356 0.3139 0.0362 38046TIP3 H170712 0.486 1.886 0.966 -1.9778 -0.3828 -1.7965 38046TIP3 H270713 0.518 1.739 0.953 -1.7363 -0.4673 -0.3337 38047TIP3 OH270714 7.038 7.843 2.815 0.5601 0.7440 0.0169 38047TIP3 H170715 6.972 7.912 2.820 0.3558 0.6021 -0.5871 38047TIP3 H270716 7.118 7.889 2.788 0.5721 0.8290 0.1930 38048TIP3 OH270717 1.240 5.699 2.382 0.7140 0.1536 0.1979 38048TIP3 H170718 1.213 5.786 2.350 0.1117 -0.3775 -0.7658 38048TIP3 H270719 1.210 5.638 2.315 -0.1307 -0.9500 1.5224 38049TIP3 OH270720 9.439 10.025 3.153 -0.0142 0.0330 -0.3760 38049TIP3 H170721 9.523 10.029 3.106 0.8606 -1.2054 0.9829 38049TIP3 H270722 9.375 10.008 3.084 1.0730 -0.6378 -1.2758 38050TIP3 OH270723 8.823 3.071 1.791 -0.1191 -0.6632 -0.4090 38050TIP3 H170724 8.818 3.137 1.860 0.9285 -0.5891 -0.3916 38050TIP3 H270725 8.885 3.107 1.727 0.3250 -1.5470 -0.4878 38051TIP3 OH270726 2.469 5.416 2.179 -0.3599 0.5056 0.0608 38051TIP3 H170727 2.433 5.467 2.107 0.8776 1.8859 0.3954 38051TIP3 H270728 2.395 5.406 2.240 -0.7175 1.6320 -0.1635 38052TIP3 OH270729 10.991 4.340 2.703 -0.5103 -0.6945 0.0301 38052TIP3 H170730 11.053 4.313 2.634 1.9808 -2.4284 2.7019 38052TIP3 H270731 10.905 4.319 2.666 0.6793 -1.5725 -2.5356 38053TIP3 OH270732 2.518 0.071 3.604 -0.2099 0.1942 0.5036 38053TIP3 H170733 2.546 0.043 3.517 1.4086 -0.0109 1.0608 38053TIP3 H270734 2.426 0.047 3.609 -0.5233 0.8394 -1.4025 38054TIP3 OH270735 3.265 1.262 4.246 -0.3827 -0.4285 -0.4385 38054TIP3 H170736 3.346 1.231 4.205 -0.3479 0.4542 -1.0729 38054TIP3 H270737 3.218 1.305 4.175 -0.6932 0.4293 0.2742 38055TIP3 OH270738 6.061 4.908 2.886 0.6208 -0.2540 0.1427 38055TIP3 H170739 6.144 4.926 2.930 0.4742 1.4179 -0.1945 38055TIP3 H270740 6.047 4.984 2.829 -1.2114 -0.4245 0.3043 38056TIP3 OH270741 8.261 6.174 1.231 -0.0806 0.0808 -0.1650 38056TIP3 H170742 8.275 6.132 1.146 0.3937 0.3674 -0.2292 38056TIP3 H270743 8.248 6.266 1.210 -1.4530 -0.0551 -0.0551 38057TIP3 OH270744 2.540 4.657 4.495 0.4359 -0.1445 -0.0803 38057TIP3 H170745 2.554 4.709 4.574 0.6641 1.8433 -1.3509 38057TIP3 H270746 2.463 4.696 4.454 0.4111 -1.0373 -0.9171 38058TIP3 OH270747 5.637 9.746 0.943 -0.1465 -0.9176 -0.2149 38058TIP3 H170748 5.548 9.773 0.965 0.3524 1.6388 -0.9282 38058TIP3 H270749 5.631 9.651 0.931 -2.6533 -0.8898 0.1992 38059TIP3 OH270750 6.846 4.489 2.117 -0.1825 -0.0774 -0.7901 38059TIP3 H170751 6.857 4.533 2.032 0.2744 0.5177 -0.4309 38059TIP3 H270752 6.906 4.534 2.175 -2.2382 1.2142 0.4811 38060TIP3 OH270753 2.866 7.147 13.208 -0.0005 -0.1300 -0.5276 38060TIP3 H170754 2.891 7.217 13.148 -0.0677 -0.0781 -0.4952 38060TIP3 H270755 2.790 7.182 13.256 -1.2885 -0.9721 -1.8802 38061TIP3 OH270756 8.519 2.949 1.458 0.3746 0.2631 -0.4452 38061TIP3 H170757 8.610 2.927 1.436 0.4564 -0.1226 0.2758 38061TIP3 H270758 8.525 3.036 1.496 0.8721 -0.9363 2.4369 38062TIP3 OH270759 7.900 4.903 12.093 -0.1251 0.0200 -0.6499 38062TIP3 H170760 7.947 4.836 12.043 0.4573 0.9747 -1.4386 38062TIP3 H270761 7.926 4.986 12.052 -0.2067 0.7942 0.7844 38063TIP3 OH270762 4.688 7.437 0.807 0.1566 -0.1987 0.5999 38063TIP3 H170763 4.623 7.504 0.830 0.8700 0.5810 0.3911 38063TIP3 H270764 4.763 7.458 0.863 -0.0209 -1.5374 1.3764 38064TIP3 OH270765 3.221 9.483 0.715 -0.4466 0.2575 -0.0177 38064TIP3 H170766 3.259 9.512 0.632 0.9029 -1.1557 0.0529 38064TIP3 H270767 3.281 9.416 0.747 -1.4088 0.1338 1.6778 38065TIP3 OH270768 9.915 1.379 11.391 0.0882 0.5473 -0.4848 38065TIP3 H170769 9.822 1.378 11.367 0.2533 0.2426 -1.1386 38065TIP3 H270770 9.934 1.471 11.410 -0.4660 0.5379 0.1401 38066TIP3 OH270771 10.808 4.513 1.667 -0.0547 0.3383 0.3412 38066TIP3 H170772 10.850 4.591 1.632 -0.9875 1.2715 1.2182 38066TIP3 H270773 10.872 4.476 1.728 -0.0489 1.1003 0.8075 38067TIP3 OH270774 0.864 6.787 1.895 -0.4847 -0.3682 0.5438 38067TIP3 H170775 0.823 6.725 1.834 -0.8852 -1.5840 1.9687 38067TIP3 H270776 0.955 6.793 1.865 -1.3025 1.3521 -1.8763 38068TIP3 OH270777 9.308 8.152 3.110 -0.2045 0.0643 0.7756 38068TIP3 H170778 9.251 8.122 3.040 -0.2246 -1.7783 1.5263 38068TIP3 H270779 9.390 8.176 3.066 -0.5266 -0.1765 0.0339 38069TIP3 OH270780 9.243 1.966 0.713 -0.0069 0.2226 -0.2582 38069TIP3 H170781 9.203 1.999 0.633 0.3176 -0.2682 -0.6313 38069TIP3 H270782 9.196 2.010 0.784 -1.9187 -1.0595 -0.6357 38070TIP3 OH270783 11.543 6.644 1.472 -0.2499 0.2576 0.3835 38070TIP3 H170784 11.546 6.739 1.483 -0.4136 0.1808 1.0982 38070TIP3 H270785 11.450 6.622 1.470 -0.2214 0.1630 -0.2989 38071TIP3 OH270786 1.684 7.497 11.989 -0.7887 -0.0029 0.1672 38071TIP3 H170787 1.637 7.463 12.066 2.0968 -0.6775 1.7988 38071TIP3 H270788 1.756 7.435 11.977 0.0157 1.2462 -1.8426 38072TIP3 OH270789 5.874 0.076 13.164 -0.0984 0.2399 -0.3780 38072TIP3 H170790 5.857 0.168 13.183 2.4551 0.9808 -1.2550 38072TIP3 H270791 5.947 0.052 13.221 -0.7222 -1.2671 -0.1543 38073TIP3 OH270792 4.459 3.476 3.904 -0.0712 0.3102 -0.6598 38073TIP3 H170793 4.511 3.413 3.855 2.3064 1.2000 0.5453 38073TIP3 H270794 4.490 3.562 3.874 0.1486 0.8678 1.0575 38074TIP3 OH270795 5.386 6.615 10.541 -0.0087 0.2023 0.4826 38074TIP3 H170796 5.383 6.690 10.601 2.1446 0.6823 0.0817 38074TIP3 H270797 5.413 6.652 10.458 -1.1601 -0.7255 -0.3303 38075TIP3 OH270798 5.680 1.993 2.585 0.3216 0.5439 0.2550 38075TIP3 H170799 5.678 2.021 2.494 -2.1076 -0.6623 -0.1213 38075TIP3 H270800 5.689 1.898 2.581 0.4897 0.4964 1.3108 38076TIP3 OH270801 7.903 10.430 2.399 0.0477 0.4882 0.3306 38076TIP3 H170802 7.881 10.338 2.382 -1.2767 0.5071 1.7776 38076TIP3 H270803 7.833 10.480 2.358 -0.6555 0.7180 1.7474 38077TIP3 OH270804 3.694 11.356 4.870 0.5683 0.3789 -0.5110 38077TIP3 H170805 3.699 11.373 4.776 1.4128 -0.3377 -0.6054 38077TIP3 H270806 3.674 11.263 4.877 -0.4952 0.6276 0.0221 38078TIP3 OH270807 8.036 8.025 13.616 0.5858 0.4638 -0.0384 38078TIP3 H170808 8.129 8.000 13.610 0.7097 1.2075 -2.4278 38078TIP3 H270809 8.022 8.082 13.541 -1.7206 0.7863 0.5581 38079TIP3 OH270810 1.224 8.247 0.086 -0.7425 0.2901 -0.1359 38079TIP3 H170811 1.231 8.222 -0.006 -1.8561 -1.2405 0.1583 38079TIP3 H270812 1.166 8.324 0.086 -0.0322 0.8438 -0.7612 38080TIP3 OH270813 9.097 3.405 0.646 -0.4096 -0.9104 0.0693 38080TIP3 H170814 9.082 3.481 0.590 -0.8746 -0.5974 0.6182 38080TIP3 H270815 9.116 3.334 0.584 -0.2553 -0.4199 -0.4571 38081TIP3 OH270816 9.062 2.110 1.220 -0.1158 0.5227 -0.1245 38081TIP3 H170817 9.012 2.190 1.206 -0.3746 0.1914 -1.2472 38081TIP3 H270818 8.997 2.045 1.247 0.0033 0.5463 0.2245 38082TIP3 OH270819 10.341 0.129 3.257 -0.2687 0.2449 1.1668 38082TIP3 H170820 10.246 0.119 3.265 -0.4837 0.1347 -0.9683 38082TIP3 H270821 10.357 0.222 3.274 -0.9719 0.5873 0.0650 38083TIP3 OH270822 4.643 8.470 3.849 0.6423 -0.6664 0.5070 38083TIP3 H170823 4.636 8.491 3.756 0.4941 -2.3714 0.0937 38083TIP3 H270824 4.668 8.553 3.891 1.9525 -0.1314 -1.1977 38084TIP3 OH270825 8.332 3.727 13.497 0.4637 -0.5923 0.3698 38084TIP3 H170826 8.354 3.734 13.589 1.3780 1.3817 0.0552 38084TIP3 H270827 8.249 3.773 13.488 -0.5281 -2.2848 0.4541 38085TIP3 OH270828 9.559 0.740 4.131 -0.3992 -0.4445 0.2363 38085TIP3 H170829 9.620 0.800 4.175 -1.1202 -0.4633 1.2959 38085TIP3 H270830 9.566 0.659 4.181 0.5999 -1.3106 -1.2100 38086TIP3 OH270831 7.663 0.184 2.212 -0.4015 0.2915 -0.5477 38086TIP3 H170832 7.576 0.163 2.177 -1.0424 0.2489 0.9678 38086TIP3 H270833 7.696 0.101 2.246 -0.8017 0.7065 0.9653 38087TIP3 OH270834 8.824 3.274 4.738 0.6656 0.0321 -0.1666 38087TIP3 H170835 8.892 3.216 4.772 0.6759 0.0455 -0.1647 38087TIP3 H270836 8.830 3.265 4.643 -2.0992 -3.3032 -0.2625 38088TIP3 OH270837 0.708 4.240 2.645 0.1789 0.0792 -0.1723 38088TIP3 H170838 0.635 4.218 2.587 -1.1540 1.5532 0.8631 38088TIP3 H270839 0.669 4.245 2.732 2.3916 -3.4540 1.2134 38089TIP3 OH270840 10.791 3.122 0.206 0.0716 -0.1105 -0.7625 38089TIP3 H170841 10.710 3.136 0.255 0.7832 0.3976 0.2980 38089TIP3 H270842 10.847 3.073 0.266 0.2231 -1.3207 -1.8354 38090TIP3 OH270843 10.161 8.894 1.060 0.6942 -0.1498 -0.0690 38090TIP3 H170844 10.113 8.974 1.080 -2.9041 -1.2409 -3.1553 38090TIP3 H270845 10.133 8.831 1.126 -0.3180 -0.1322 -0.4730 38091TIP3 OH270846 8.836 7.166 3.578 0.2252 -0.2071 0.3209 38091TIP3 H170847 8.916 7.145 3.529 1.0257 1.6601 0.7407 38091TIP3 H270848 8.785 7.222 3.518 -0.3049 -0.5618 0.4328 38092TIP3 OH270849 10.289 0.499 4.728 -0.0232 -0.0888 -0.1550 38092TIP3 H170850 10.214 0.440 4.719 0.6926 -2.1387 4.6122 38092TIP3 H270851 10.250 0.585 4.746 -1.2386 -0.7062 0.2437 38093TIP3 OH270852 3.759 5.264 3.106 -0.4724 -0.0173 -0.0079 38093TIP3 H170853 3.759 5.252 3.011 0.2521 0.4433 -0.0746 38093TIP3 H270854 3.711 5.345 3.121 -1.5489 -0.6634 0.1106 38094TIP3 OH270855 11.512 2.068 1.925 0.0684 -0.2987 0.0974 38094TIP3 H170856 11.592 2.082 1.874 -0.3035 -1.2592 -0.7802 38094TIP3 H270857 11.492 1.975 1.914 -0.2293 -0.4551 1.7147 38095TIP3 OH270858 4.426 7.947 3.466 0.5107 0.5135 -0.2821 38095TIP3 H170859 4.437 7.859 3.430 0.0069 -0.0547 0.9031 38095TIP3 H270860 4.512 7.969 3.502 1.0040 1.0639 -1.7232 38096TIP3 OH270861 8.863 5.479 1.387 0.1245 0.1882 -0.5005 38096TIP3 H170862 8.947 5.475 1.433 -0.2612 -0.0152 0.2054 38096TIP3 H270863 8.838 5.387 1.377 0.1372 0.2377 -1.0013 38097TIP3 OH270864 9.507 2.546 0.880 -0.5405 0.0051 -0.1219 38097TIP3 H170865 9.528 2.490 0.805 -1.8137 -0.7787 0.0607 38097TIP3 H270866 9.571 2.522 0.947 0.6871 0.8038 -0.9830 38098TIP3 OH270867 0.131 2.082 1.792 -0.3034 -0.2327 0.6340 38098TIP3 H170868 0.160 2.159 1.743 -0.9593 -0.5801 -0.3255 38098TIP3 H270869 0.155 2.008 1.737 -1.5635 -0.6054 0.5547 38099TIP3 OH270870 6.171 4.120 3.346 -0.3435 -0.0361 0.2216 38099TIP3 H170871 6.172 4.052 3.279 1.7800 0.8138 -0.7247 38099TIP3 H270872 6.183 4.073 3.428 -1.5079 -0.9814 -0.1210 38100TIP3 OH270873 9.055 3.179 4.859 -0.5262 -0.2906 0.4072 38100TIP3 H170874 9.080 3.090 4.835 0.0769 0.1128 -0.5335 38100TIP3 H270875 9.134 3.231 4.844 -1.0519 0.5066 0.3205 38101TIP3 OH270876 7.113 7.386 4.341 0.0243 -0.3215 -0.0999 38101TIP3 H170877 7.046 7.449 4.365 -0.3215 0.2242 -2.3459 38101TIP3 H270878 7.194 7.423 4.376 0.0309 2.0886 -2.4078 38102TIP3 OH270879 2.327 0.964 3.278 0.7783 0.7181 0.2506 38102TIP3 H170880 2.299 1.056 3.287 -1.7791 0.1678 -1.2482 38102TIP3 H270881 2.375 0.947 3.359 1.3801 3.3652 0.5650 38103TIP3 OH270882 0.034 10.269 1.523 -0.2514 -0.3149 -0.2617 38103TIP3 H170883 0.065 10.183 1.549 0.0901 0.0245 0.4849 38103TIP3 H270884 0.111 10.325 1.529 -1.0289 0.6276 1.9755 38104TIP3 OH270885 2.847 10.847 4.891 -0.2137 0.0832 -0.1663 38104TIP3 H170886 2.830 10.758 4.921 -0.4360 0.3777 0.6015 38104TIP3 H270887 2.941 10.860 4.905 -0.5936 0.8332 2.1795 38105TIP3 OH270888 2.533 0.477 4.727 0.0728 0.3139 0.8397 38105TIP3 H170889 2.442 0.490 4.699 0.5956 0.3297 -0.9531 38105TIP3 H270890 2.566 0.565 4.743 0.7534 0.6316 -1.8982 38106TIP3 OH270891 10.402 1.693 2.758 0.0536 -0.1699 0.4161 38106TIP3 H170892 10.380 1.679 2.666 -0.4642 -0.2593 0.5531 38106TIP3 H270893 10.348 1.631 2.806 -2.2174 2.1266 1.0455 38107TIP3 OH270894 8.875 9.976 2.349 0.0732 -0.0113 -0.5072 38107TIP3 H170895 8.908 9.942 2.433 -0.1116 -2.0529 -1.2073 38107TIP3 H270896 8.843 10.064 2.370 -1.9089 -1.2126 2.0710 38108TIP3 OH270897 8.245 6.130 3.221 -0.2204 0.5298 0.0212 38108TIP3 H170898 8.307 6.114 3.293 -1.0573 0.6952 0.8017 38108TIP3 H270899 8.291 6.101 3.143 -0.3335 -2.5060 0.9310 38109TIP3 OH270900 6.648 0.210 13.232 -0.7185 0.4078 -0.6484 38109TIP3 H170901 6.568 0.159 13.248 0.6214 -0.9167 2.6014 38109TIP3 H270902 6.719 0.152 13.257 1.3868 1.5965 -3.3252 38110TIP3 OH270903 3.237 5.198 0.872 -0.0243 0.2990 -0.3642 38110TIP3 H170904 3.228 5.174 0.964 1.0716 0.0361 -0.3141 38110TIP3 H270905 3.271 5.120 0.829 -1.3294 0.1309 -1.1829 38111TIP3 OH270906 6.087 10.765 2.741 -0.3813 -0.2241 -0.0406 38111TIP3 H170907 6.040 10.824 2.683 1.6373 -0.1143 -1.6818 38111TIP3 H270908 6.112 10.819 2.816 -2.2718 -0.1514 0.5873 38112TIP3 OH270909 6.254 3.392 5.174 0.3980 -0.3453 -0.0734 38112TIP3 H170910 6.302 3.383 5.256 1.6014 1.4536 -0.5407 38112TIP3 H270911 6.299 3.333 5.113 0.0363 -1.0220 0.2960 38113TIP3 OH270912 8.947 2.376 11.284 -0.0114 -0.0971 0.1528 38113TIP3 H170913 8.926 2.469 11.280 -0.9245 -0.2799 0.4102 38113TIP3 H270914 9.036 2.372 11.318 -0.4945 0.6309 1.5592 38114TIP3 OH270915 0.205 10.597 2.934 -0.1944 -0.5410 0.6356 38114TIP3 H170916 0.264 10.633 2.867 -0.6387 -0.2227 0.4135 38114TIP3 H270917 0.258 10.531 2.980 -0.7145 -3.0099 -1.9866 38115TIP3 OH270918 7.308 5.716 3.243 -0.5000 0.3008 0.0110 38115TIP3 H170919 7.367 5.652 3.284 -1.0134 0.0232 0.3305 38115TIP3 H270920 7.272 5.765 3.317 1.8599 2.7767 -0.3161 38116TIP3 OH270921 4.731 11.295 5.021 0.2861 -0.0974 0.5656 38116TIP3 H170922 4.665 11.362 5.005 0.6805 0.0969 -0.3392 38116TIP3 H270923 4.750 11.259 4.934 0.8800 -0.6120 0.8998 38117TIP3 OH270924 10.110 2.069 4.142 -0.2250 -0.0771 0.4121 38117TIP3 H170925 10.014 2.065 4.137 -0.3938 2.4978 0.5416 38117TIP3 H270926 10.134 2.138 4.080 1.9270 -3.0287 -2.4288 38118TIP3 OH270927 9.317 6.039 0.162 -0.5292 -0.4303 0.1817 38118TIP3 H170928 9.308 6.104 0.231 -0.4803 -0.6605 0.4061 38118TIP3 H270929 9.306 5.955 0.206 3.0026 -0.8086 0.5686 38119TIP3 OH270930 5.276 8.173 0.067 0.5236 0.2324 -0.5769 38119TIP3 H170931 5.271 8.102 0.130 0.5050 -0.1590 -1.0155 38119TIP3 H270932 5.223 8.143 -0.007 0.3170 0.8005 -0.6684 38120TIP3 OH270933 6.467 2.044 5.111 -0.2541 -0.2243 -0.4566 38120TIP3 H170934 6.483 2.099 5.188 -0.1416 -1.1745 0.2225 38120TIP3 H270935 6.553 2.014 5.084 -0.1141 1.4036 -1.9865 38121TIP3 OH270936 9.837 0.804 0.836 -0.1594 0.0736 -0.5572 38121TIP3 H170937 9.884 0.723 0.813 -0.8216 -0.0099 -1.6922 38121TIP3 H270938 9.906 0.870 0.844 0.7425 -1.0666 3.1278 38122TIP3 OH270939 9.435 1.184 1.635 0.5385 0.8481 0.7280 38122TIP3 H170940 9.348 1.191 1.674 0.4237 -0.6223 0.8150 38122TIP3 H270941 9.489 1.145 1.704 0.2797 -1.9924 -0.5320 38123TIP3 OH270942 6.581 2.648 1.481 -0.2979 -0.0976 0.1584 38123TIP3 H170943 6.529 2.658 1.402 -0.1788 -1.5760 -0.1328 38123TIP3 H270944 6.573 2.556 1.504 -0.9292 0.4272 2.3044 38124TIP3 OH270945 9.707 8.552 3.766 -0.0200 -0.4621 0.2210 38124TIP3 H170946 9.645 8.482 3.747 1.2748 -1.3905 -0.7525 38124TIP3 H270947 9.733 8.584 3.680 0.3496 0.3706 0.6353 38125TIP3 OH270948 0.505 10.938 4.655 0.2542 0.0797 0.1009 38125TIP3 H170949 0.538 10.971 4.738 -1.1013 1.1918 0.2338 38125TIP3 H270950 0.416 10.972 4.649 -0.0933 -0.9673 -1.2650 38126TIP3 OH270951 8.767 3.867 3.606 0.0858 -0.1004 0.3915 38126TIP3 H170952 8.715 3.805 3.658 -0.4843 -0.3663 -0.4761 38126TIP3 H270953 8.711 3.944 3.596 -0.5921 -0.7730 -1.4017 38127TIP3 OH270954 8.881 5.036 13.103 -0.0147 0.1848 0.1135 38127TIP3 H170955 8.877 5.125 13.139 0.3748 0.1437 0.2580 38127TIP3 H270956 8.820 5.038 13.029 -0.3935 0.4269 0.4321 38128TIP3 OH270957 6.635 10.292 11.610 -0.0869 -0.0955 0.8317 38128TIP3 H170958 6.554 10.271 11.564 0.1427 0.3225 0.2186 38128TIP3 H270959 6.683 10.349 11.549 0.0196 0.8481 1.7656 38129TIP3 OH270960 10.041 4.533 2.768 0.2626 0.2676 0.4258 38129TIP3 H170961 10.022 4.547 2.675 1.2131 -0.0107 0.1838 38129TIP3 H270962 10.096 4.607 2.793 -0.5602 0.7167 0.9550 38130TIP3 OH270963 2.505 6.179 1.956 0.3356 -0.1591 0.0229 38130TIP3 H170964 2.515 6.236 1.880 -1.2514 -1.7758 -1.5022 38130TIP3 H270965 2.415 6.149 1.953 0.3936 -0.7817 2.2300 38131TIP3 OH270966 2.519 3.776 4.385 -0.5941 -0.0741 -0.1643 38131TIP3 H170967 2.428 3.770 4.413 -1.9127 2.0250 -3.4350 38131TIP3 H270968 2.518 3.745 4.294 1.5735 1.6040 -0.8361 38132TIP3 OH270969 8.513 3.872 3.355 0.0270 0.0096 0.0296 38132TIP3 H170970 8.501 3.845 3.264 1.1364 0.4136 -0.2450 38132TIP3 H270971 8.424 3.882 3.389 -0.4344 1.3802 -1.4636 38133TIP3 OH270972 10.332 5.958 1.800 0.4446 0.5350 0.3435 38133TIP3 H170973 10.280 5.960 1.719 -1.0127 0.5261 1.2434 38133TIP3 H270974 10.279 5.908 1.862 2.1976 -0.7296 0.8968 38134TIP3 OH270975 7.641 1.773 1.194 0.0451 -0.2747 0.0892 38134TIP3 H170976 7.702 1.824 1.140 1.0239 -1.5604 -0.0765 38134TIP3 H270977 7.555 1.811 1.177 0.7227 1.1860 -0.1578 38135TIP3 OH270978 5.754 9.699 3.544 0.0814 0.1678 0.4494 38135TIP3 H170979 5.794 9.636 3.605 -1.4908 0.1239 1.4809 38135TIP3 H270980 5.730 9.647 3.467 -0.5266 -0.3652 0.9864 38136TIP3 OH270981 10.144 5.188 3.086 0.2136 -0.1375 0.5291 38136TIP3 H170982 10.186 5.234 3.159 -2.0296 0.8900 1.2624 38136TIP3 H270983 10.119 5.104 3.122 0.9255 -0.4557 0.3054 38137TIP3 OH270984 8.191 8.813 12.803 0.2099 -0.2354 -0.1035 38137TIP3 H170985 8.251 8.886 12.819 1.6464 -1.5745 0.8540 38137TIP3 H270986 8.245 8.746 12.761 -0.6752 -1.3788 0.5145 38138TIP3 OH270987 7.140 0.446 11.988 0.4455 -1.1382 1.2373 38138TIP3 H170988 7.055 0.402 11.988 0.0830 -0.5630 -1.0289 38138TIP3 H270989 7.204 0.375 11.988 -0.0773 -1.6144 1.1777 38139TIP3 OH270990 8.754 4.425 3.476 0.4102 -0.0531 0.2167 38139TIP3 H170991 8.746 4.421 3.571 -0.5402 -1.2544 0.1072 38139TIP3 H270992 8.688 4.490 3.450 0.1616 -0.2635 0.3206 38140TIP3 OH270993 9.982 11.144 3.165 0.4897 -0.4420 0.1150 38140TIP3 H170994 10.044 11.217 3.165 0.7926 -0.6861 0.9098 38140TIP3 H270995 9.942 11.147 3.252 1.9301 -2.3950 0.9130 38141TIP3 OH270996 9.025 8.032 12.807 0.2389 0.5273 0.2332 38141TIP3 H170997 8.934 8.030 12.778 0.1764 1.3623 0.3551 38141TIP3 H270998 9.023 8.084 12.888 0.8395 0.6349 0.1836 38142TIP3 OH270999 9.139 4.369 12.367 -0.2616 0.1522 -0.3632 38142TIP3 H171000 9.145 4.437 12.300 1.4201 0.1268 -0.2907 38142TIP3 H271001 9.229 4.338 12.377 -0.8680 -1.5141 0.1971 38143TIP3 OH271002 0.897 4.901 5.029 0.2250 -0.2795 0.3963 38143TIP3 H171003 0.839 4.963 5.073 0.3196 -1.0700 1.6791 38143TIP3 H271004 0.837 4.844 4.981 -0.1298 -1.2162 1.8763 38144TIP3 OH271005 6.232 2.313 4.873 0.7803 -0.0344 0.3120 38144TIP3 H171006 6.178 2.236 4.887 2.0752 -0.8245 1.2062 38144TIP3 H271007 6.177 2.387 4.900 -0.1016 -0.7432 0.4737 38145TIP3 OH271008 6.614 7.621 12.406 -0.4573 0.3207 -0.2186 38145TIP3 H171009 6.602 7.646 12.314 -1.4069 -0.8776 -0.4420 38145TIP3 H271010 6.540 7.663 12.451 -0.1387 0.6919 -0.0369 38146TIP3 OH271011 9.077 9.976 3.205 0.1960 -0.2220 0.0961 38146TIP3 H171012 9.033 9.928 3.135 -1.0302 0.9007 0.0676 38146TIP3 H271013 9.133 10.038 3.159 1.1899 -1.0611 0.1357 38147TIP3 OH271014 7.952 1.956 1.481 -0.2225 -0.0354 -0.1206 38147TIP3 H171015 7.961 1.871 1.523 2.6206 -0.4609 -1.3726 38147TIP3 H271016 7.861 1.959 1.452 -0.0410 -3.4128 -1.5279 38148TIP3 OH271017 6.962 2.001 2.318 -0.6774 0.4093 -0.1859 38148TIP3 H171018 6.911 2.068 2.272 1.0226 1.7684 -0.2019 38148TIP3 H271019 7.009 2.049 2.386 1.7445 -0.4477 -1.1352 38149TIP3 OH271020 2.726 11.230 11.642 -0.0622 -0.2357 -0.1799 38149TIP3 H171021 2.687 11.247 11.556 0.3716 -1.5477 -0.6475 38149TIP3 H271022 2.699 11.141 11.664 -0.0399 0.0306 0.9810 38150TIP3 OH271023 9.386 3.163 0.907 0.0337 0.0890 0.1819 38150TIP3 H171024 9.466 3.175 0.958 -0.7243 3.5405 0.7824 38150TIP3 H271025 9.334 3.241 0.923 -2.3080 -0.7509 -2.3450 38151TIP3 OH271026 4.722 1.038 10.794 -0.0588 0.6131 0.3428 38151TIP3 H171027 4.812 1.065 10.813 0.7646 -0.5048 -1.6750 38151TIP3 H271028 4.676 1.120 10.780 0.7511 1.1897 0.9263 38152TIP3 OH271029 7.893 5.663 5.150 0.3078 0.6528 0.1136 38152TIP3 H171030 7.885 5.621 5.064 -1.5615 1.4159 -0.1296 38152TIP3 H271031 7.838 5.610 5.208 1.2666 0.3577 0.7795 38153TIP3 OH271032 10.659 1.997 3.080 -0.1089 0.2237 -0.1642 38153TIP3 H171033 10.670 1.947 2.999 -1.4169 -3.7235 1.8085 38153TIP3 H271034 10.747 2.007 3.114 0.2008 -1.3005 -0.4228 38154TIP3 OH271035 0.705 7.851 1.384 0.0660 0.1133 -0.1320 38154TIP3 H171036 0.683 7.898 1.465 1.0695 -0.5804 0.5601 38154TIP3 H271037 0.728 7.921 1.322 2.3562 0.5889 1.1245 38155TIP3 OH271038 10.210 3.492 1.625 0.1442 0.1435 0.2938 38155TIP3 H171039 10.166 3.520 1.544 2.3399 1.4625 -0.5283 38155TIP3 H271040 10.235 3.401 1.608 -0.6821 -0.0570 0.0889 38156TIP3 OH271041 10.436 0.422 3.306 -0.8087 0.0805 -0.3066 38156TIP3 H171042 10.371 0.479 3.348 0.9710 1.4978 0.6347 38156TIP3 H271043 10.478 0.478 3.241 -0.5814 -0.8683 -1.0001 38157TIP3 OH271044 11.040 3.668 4.645 0.0674 0.0570 -0.0815 38157TIP3 H171045 10.945 3.677 4.637 -0.2131 -3.1093 -2.1872 38157TIP3 H271046 11.070 3.647 4.556 2.8910 1.5243 0.3907 38158TIP3 OH271047 10.072 3.658 3.010 0.1989 0.0166 -0.0839 38158TIP3 H171048 10.144 3.623 2.957 0.7748 0.0369 0.6592 38158TIP3 H271049 10.076 3.752 2.997 0.7611 0.0826 0.4901 38159TIP3 OH271050 5.252 3.902 13.512 0.1043 0.6195 0.1444 38159TIP3 H171051 5.294 3.947 13.585 1.2459 -0.6902 0.3432 38159TIP3 H271052 5.319 3.900 13.444 -0.4635 0.5799 -0.4249 38160TIP3 OH271053 11.127 3.411 3.744 -0.8475 -0.5863 0.0506 38160TIP3 H171054 11.166 3.409 3.831 -1.0232 3.1924 0.4015 38160TIP3 H271055 11.036 3.385 3.759 -0.8445 -0.1109 0.9951 38161TIP3 OH271056 10.748 7.155 2.299 -0.9565 -0.1370 -0.6942 38161TIP3 H171057 10.673 7.108 2.337 -0.4756 -2.0191 -1.9275 38161TIP3 H271058 10.803 7.086 2.262 0.9997 1.2630 -0.5419 38162TIP3 OH271059 3.168 2.019 2.982 -0.4752 -0.0937 0.5809 38162TIP3 H171060 3.114 2.059 2.915 0.3344 -0.0286 -0.0510 38162TIP3 H271061 3.242 1.980 2.934 0.1622 0.0310 1.4298 38163TIP3 OH271062 9.239 4.805 5.306 -0.5154 -0.6396 0.4700 38163TIP3 H171063 9.187 4.859 5.366 -1.3105 -0.8512 -0.0219 38163TIP3 H271064 9.235 4.717 5.343 -1.2698 -0.8314 -0.0613 38164TIP3 OH271065 6.387 3.758 1.457 -0.2961 0.1715 0.0667 38164TIP3 H171066 6.471 3.759 1.410 -1.3174 -0.2910 -1.8659 38164TIP3 H271067 6.346 3.676 1.430 -2.7958 1.8869 -1.7831 38165TIP3 OH271068 6.826 11.460 4.408 0.1003 0.6783 -0.4217 38165TIP3 H171069 6.832 11.457 4.313 -0.3866 -1.0897 -0.4323 38165TIP3 H271070 6.863 11.377 4.437 1.2231 1.6267 1.0274 38166TIP3 OH271071 10.690 7.583 1.003 0.3370 -0.2981 -0.0952 38166TIP3 H171072 10.685 7.670 1.044 1.1281 0.5813 -1.7644 38166TIP3 H271073 10.620 7.533 1.045 -1.2919 1.6848 -0.2915 38167TIP3 OH271074 10.873 3.055 3.162 0.5706 -0.9805 -0.2706 38167TIP3 H171075 10.958 3.094 3.144 0.8536 -1.6045 -0.3158 38167TIP3 H271076 10.839 3.029 3.077 -0.0275 -0.0175 -0.3380 38168TIP3 OH271077 2.992 2.040 2.780 -0.1010 0.3966 -0.2612 38168TIP3 H171078 3.000 1.997 2.695 -2.8790 0.9095 -0.9021 38168TIP3 H271079 2.915 1.998 2.820 0.2456 1.2104 1.3538 38169TIP3 OH271080 5.776 3.550 4.424 -0.7713 -0.5920 0.0633 38169TIP3 H171081 5.790 3.465 4.382 -4.2147 -2.1031 1.6365 38169TIP3 H271082 5.755 3.529 4.515 -0.1406 2.1128 0.9212 38170TIP3 OH271083 9.974 9.624 3.784 0.5628 -0.0093 0.2177 38170TIP3 H171084 10.052 9.597 3.833 1.3232 1.0481 -0.3867 38170TIP3 H271085 9.951 9.547 3.732 -0.0411 -1.0372 1.9060 38171TIP3 OH271086 4.163 2.480 13.559 0.3480 0.0699 0.2674 38171TIP3 H171087 4.123 2.514 13.639 2.3417 -0.2027 1.4574 38171TIP3 H271088 4.121 2.394 13.547 -1.2806 0.8690 -0.0630 38172TIP3 OH271089 0.346 7.612 3.150 -0.2790 -0.0311 0.0888 38172TIP3 H171090 0.422 7.656 3.186 -0.2514 -0.6214 0.7816 38172TIP3 H271091 0.304 7.571 3.226 -0.6630 -0.6370 -0.4393 38173TIP3 OH271092 8.888 4.276 12.701 -0.7597 -0.3144 0.4541 38173TIP3 H171093 8.922 4.192 12.671 0.5750 0.2918 0.2399 38173TIP3 H271094 8.909 4.279 12.794 -0.4236 -0.0313 0.3690 38174TIP3 OH271095 4.082 2.445 3.693 -0.2984 0.3149 0.0967 38174TIP3 H171096 4.153 2.492 3.737 -1.4720 1.2804 1.0169 38174TIP3 H271097 4.123 2.363 3.663 0.7833 0.0282 2.1630 38175TIP3 OH271098 4.343 0.028 0.408 0.2154 0.2310 -0.2255 38175TIP3 H171099 4.262 -0.013 0.440 -0.4231 0.2859 -1.6944 38175TIP3 H271100 4.347 0.112 0.454 0.6851 -0.7253 1.5932 38176TIP3 OH271101 1.386 11.588 2.566 0.2393 0.3543 0.0403 38176TIP3 H171102 1.431 11.511 2.531 -0.3607 -0.5178 1.1395 38176TIP3 H271103 1.314 11.603 2.505 -0.7807 -1.1387 0.8241 38177TIP3 OH271104 11.402 2.643 3.086 0.4417 0.6914 -0.2697 38177TIP3 H171105 11.360 2.606 3.163 0.9192 0.2203 -0.2252 38177TIP3 H271106 11.495 2.626 3.099 0.5035 0.3199 -1.0908 38178TIP3 OH271107 1.823 10.703 2.203 0.9902 -0.6365 0.6916 38178TIP3 H171108 1.874 10.623 2.217 0.5326 -0.8647 1.1022 38178TIP3 H271109 1.844 10.730 2.114 2.5555 -0.1987 1.1545 38179TIP3 OH271110 6.823 11.413 4.129 -0.0907 -0.1333 -0.2032 38179TIP3 H171111 6.911 11.375 4.119 0.1210 0.2354 0.1762 38179TIP3 H271112 6.773 11.378 4.056 1.1838 1.9691 -2.2279 38180TIP3 OH271113 8.580 5.818 4.445 -0.2445 -0.4203 0.3905 38180TIP3 H171114 8.634 5.863 4.510 -1.4501 0.1420 1.0280 38180TIP3 H271115 8.616 5.846 4.361 1.8173 -1.7355 0.7454 38181TIP3 OH271116 7.252 5.317 13.237 -0.2265 -0.1611 -0.3655 38181TIP3 H171117 7.244 5.391 13.297 -1.7031 0.9381 -1.8387 38181TIP3 H271118 7.304 5.253 13.285 2.6893 2.4789 0.3210 38182TIP3 OH271119 1.264 10.060 1.938 -0.0327 -0.2491 -0.0365 38182TIP3 H171120 1.279 10.060 2.033 1.8232 0.4232 -0.2805 38182TIP3 H271121 1.178 10.101 1.928 0.7096 1.8432 1.2815 38183TIP3 OH271122 11.234 0.678 10.694 0.0393 0.1908 0.2994 38183TIP3 H171123 11.240 0.584 10.681 -0.3234 0.2652 -0.4488 38183TIP3 H271124 11.177 0.709 10.623 -0.6329 0.8395 1.0984 38184TIP3 OH271125 5.927 3.013 3.350 -0.0407 -0.3108 -0.1124 38184TIP3 H171126 5.867 2.939 3.339 -1.3999 0.9780 -2.2164 38184TIP3 H271127 5.988 3.005 3.276 1.1070 -0.4262 0.8114 38185TIP3 OH271128 10.538 10.707 2.656 0.0310 0.5718 0.3418 38185TIP3 H171129 10.536 10.686 2.562 -0.6519 1.0077 0.2510 38185TIP3 H271130 10.620 10.755 2.668 2.0625 -2.6822 0.7055 38186TIP3 OH271131 10.353 3.701 4.110 -0.1986 0.0716 -0.5131 38186TIP3 H171132 10.395 3.786 4.094 -0.2236 0.2021 0.0910 38186TIP3 H271133 10.401 3.640 4.055 0.2054 0.3784 -0.5082 38187TIP3 OH271134 8.150 6.462 3.966 -0.7802 -0.2798 -0.6090 38187TIP3 H171135 8.195 6.390 3.922 -1.0884 0.4892 -2.2380 38187TIP3 H271136 8.072 6.422 4.004 0.5969 -1.3934 1.2111 38188TIP3 OH271137 0.103 7.827 13.176 -0.0522 -0.3918 -0.1160 38188TIP3 H171138 0.022 7.860 13.217 -0.1912 1.4513 -1.7389 38188TIP3 H271139 0.156 7.905 13.162 0.8708 -1.2324 -1.5038 38189TIP3 OH271140 3.204 1.646 4.548 -0.2831 -0.4000 -0.5505 38189TIP3 H171141 3.224 1.691 4.466 0.6681 0.8744 0.3595 38189TIP3 H271142 3.203 1.553 4.524 0.3795 -0.0771 -1.9278 38190TIP3 OH271143 10.029 3.670 3.411 0.2476 -0.2505 0.1273 38190TIP3 H171144 10.095 3.728 3.450 -0.0380 1.1721 -1.4068 38190TIP3 H271145 9.980 3.726 3.351 -1.4320 -1.6149 0.1500 38191TIP3 OH271146 4.398 11.012 0.086 -0.1789 -0.8191 0.1074 38191TIP3 H171147 4.475 11.066 0.068 1.2963 -2.5581 0.9747 38191TIP3 H271148 4.384 10.962 0.006 0.1593 -1.1613 0.2601 38192TIP3 OH271149 7.880 3.249 3.912 0.1185 0.3393 -0.1808 38192TIP3 H171150 7.798 3.233 3.865 -0.3981 0.8341 0.5415 38192TIP3 H271151 7.883 3.180 3.978 0.3837 0.2113 -0.3226 38193TIP3 OH271152 7.515 4.670 4.076 0.1458 -0.2146 0.9603 38193TIP3 H171153 7.525 4.575 4.080 0.4604 -0.2074 0.4404 38193TIP3 H271154 7.591 4.700 4.026 -0.3341 0.2408 0.4911 38194TIP3 OH271155 7.161 6.227 4.789 -0.0615 0.0305 -0.8380 38194TIP3 H171156 7.168 6.289 4.861 -0.5904 0.9347 -1.5500 38194TIP3 H271157 7.137 6.144 4.831 0.8711 0.2384 0.1447 38195TIP3 OH271158 5.122 2.861 0.092 -0.5533 0.1312 0.0295 38195TIP3 H171159 5.198 2.850 0.035 -1.2775 0.0253 -0.9578 38195TIP3 H271160 5.054 2.806 0.052 -1.0398 -0.0778 1.1029 38196TIP3 OH271161 10.568 2.310 2.834 -0.0311 0.0676 -0.0034 38196TIP3 H171162 10.650 2.261 2.826 -1.1490 -1.6988 -1.5672 38196TIP3 H271163 10.547 2.337 2.745 -1.1035 0.5817 0.3848 38197TIP3 OH271164 0.036 3.795 2.858 0.0510 -0.0453 0.0840 38197TIP3 H171165 0.127 3.767 2.848 -0.2361 -0.4168 -2.0089 38197TIP3 H271166 0.022 3.798 2.953 1.8892 -1.1195 0.4403 38198TIP3 OH271167 8.988 6.053 2.000 -0.0498 0.3646 -0.1186 38198TIP3 H171168 8.956 5.989 1.937 1.6456 -1.5239 0.8198 38198TIP3 H271169 8.918 6.058 2.066 -0.5074 0.0435 -0.5694 38199TIP3 OH271170 3.323 8.735 0.821 0.0022 0.2514 0.1740 38199TIP3 H171171 3.338 8.764 0.911 0.2521 0.4073 0.0827 38199TIP3 H271172 3.365 8.649 0.816 1.1544 0.8222 -0.1703 38200TIP3 OH271173 5.571 6.653 2.049 -0.7026 -0.3424 -0.0446 38200TIP3 H171174 5.497 6.694 2.094 -1.3907 -2.2852 0.6959 38200TIP3 H271175 5.590 6.574 2.100 0.6237 -0.8994 -1.3302 38201TIP3 OH271176 4.773 8.062 2.364 0.4395 0.4701 0.1179 38201TIP3 H171177 4.863 8.030 2.363 0.4020 0.3640 0.1161 38201TIP3 H271178 4.745 8.059 2.273 0.2838 0.0736 0.1759 38202TIP3 OH271179 10.618 0.553 1.434 -0.6650 0.2011 -0.0249 38202TIP3 H171180 10.563 0.520 1.363 0.5075 -1.9504 -0.0488 38202TIP3 H271181 10.684 0.607 1.390 -0.8144 0.0716 -0.4156 38203TIP3 OH271182 4.123 2.366 4.473 0.1252 0.2344 0.3126 38203TIP3 H171183 4.184 2.437 4.493 0.8476 -0.0002 -0.9931 38203TIP3 H271184 4.170 2.286 4.496 0.4437 0.0350 -0.9900 38204TIP3 OH271185 2.748 1.884 4.072 0.1276 -0.5882 -0.7595 38204TIP3 H171186 2.839 1.894 4.045 0.0105 0.3651 -0.8525 38204TIP3 H271187 2.699 1.944 4.015 -0.2071 0.9461 1.0483 38205TIP3 OH271188 10.160 2.407 2.519 0.1153 0.4481 -0.8604 38205TIP3 H171189 10.067 2.424 2.506 -0.2579 -0.5855 0.2986 38205TIP3 H271190 10.202 2.442 2.441 -1.1871 1.4145 -1.1564 38206TIP3 OH271191 6.312 1.559 12.842 -0.2638 -0.0298 0.1893 38206TIP3 H171192 6.309 1.653 12.862 1.0631 0.3761 -1.2891 38206TIP3 H271193 6.318 1.556 12.746 1.0275 -1.5780 0.2885 38207TIP3 OH271194 1.524 9.787 11.796 -0.3496 -0.2894 0.3728 38207TIP3 H171195 1.595 9.760 11.738 0.5273 -0.8891 1.6817 38207TIP3 H271196 1.554 9.764 11.884 -0.8074 2.2590 1.2982 38208TIP3 OH271197 8.857 2.924 5.170 0.1804 0.4149 0.3954 38208TIP3 H171198 8.827 2.950 5.257 0.3453 0.2044 0.5193 38208TIP3 H271199 8.850 3.003 5.117 -1.3466 0.1832 0.2074 38209TIP3 OH271200 4.420 2.541 4.367 0.6807 0.0891 0.3319 38209TIP3 H171201 4.429 2.446 4.372 0.8037 0.0764 -0.0604 38209TIP3 H271202 4.350 2.562 4.429 -0.8713 -0.5077 -1.1488 38210TIP3 OH271203 2.580 2.585 0.892 -0.0525 0.0002 0.7331 38210TIP3 H171204 2.494 2.613 0.860 0.4592 1.1019 0.2644 38210TIP3 H271205 2.623 2.666 0.921 1.3973 -0.2937 -0.4375 38211TIP3 OH271206 8.533 7.198 0.135 0.0884 0.2999 -0.2677 38211TIP3 H171207 8.481 7.214 0.056 0.2264 -2.5040 -1.0399 38211TIP3 H271208 8.593 7.127 0.110 1.6888 0.8779 1.7132 38212TIP3 OH271209 10.137 6.460 1.612 0.0529 0.0712 -0.5822 38212TIP3 H171210 10.123 6.369 1.638 0.3584 -0.0222 -0.7439 38212TIP3 H271211 10.068 6.508 1.657 0.7945 -0.0246 0.7090 38213TIP3 OH271212 8.018 1.085 12.275 -0.0930 0.3696 -0.0973 38213TIP3 H171213 8.043 1.135 12.353 0.3987 0.6164 -0.4083 38213TIP3 H271214 8.100 1.048 12.243 -0.4578 -0.6583 0.1358 38214TIP3 OH271215 1.615 2.034 9.745 -0.5538 0.0407 0.1639 38214TIP3 H171216 1.597 2.046 9.838 -2.3834 -0.3442 -0.1087 38214TIP3 H271217 1.531 2.008 9.707 0.4255 -1.0241 -1.3944 38215TIP3 OH271218 7.827 9.183 3.195 -0.1854 -0.2394 -0.1765 38215TIP3 H171219 7.764 9.112 3.202 1.2987 -1.7547 -1.3983 38215TIP3 H271220 7.859 9.178 3.105 2.1714 -0.0132 0.5862 38216TIP3 OH271221 2.829 0.104 12.662 0.2486 0.1059 0.9520 38216TIP3 H171222 2.816 0.107 12.568 -0.3980 -1.7679 0.9534 38216TIP3 H271223 2.891 0.175 12.680 -0.3063 1.0615 -0.7374 38217TIP3 OH271224 3.839 11.621 4.217 0.2172 0.2421 -0.4846 38217TIP3 H171225 3.924 11.657 4.242 -0.5060 0.8562 1.3084 38217TIP3 H271226 3.827 11.546 4.276 -0.5250 0.2154 -0.6627 38218TIP3 OH271227 8.166 10.652 1.731 0.2610 0.7270 0.2889 38218TIP3 H171228 8.091 10.638 1.788 -0.1475 -0.0869 -0.4277 38218TIP3 H271229 8.138 10.620 1.645 1.1281 1.2109 -0.1924 38219TIP3 OH271230 10.999 7.969 4.550 -0.4484 -0.0655 0.1890 38219TIP3 H171231 10.931 7.999 4.611 0.0355 2.5916 -0.4214 38219TIP3 H271232 11.073 7.947 4.606 -0.2467 1.6719 0.6800 38220TIP3 OH271233 4.492 0.243 3.931 -0.3094 1.1186 -0.4468 38220TIP3 H171234 4.562 0.209 3.986 0.3654 0.8943 -1.4163 38220TIP3 H271235 4.470 0.171 3.872 -0.0253 1.7931 -1.4076 38221TIP3 OH271236 8.987 3.359 3.785 -1.0934 0.2308 -0.1637 38221TIP3 H171237 8.950 3.350 3.873 -0.4420 0.2983 0.1243 38221TIP3 H271238 8.942 3.435 3.747 -0.1207 1.3281 0.7853 38222TIP3 OH271239 9.129 3.241 3.575 -0.1599 -0.0543 0.0575 38222TIP3 H171240 9.070 3.305 3.536 0.9541 -0.0689 -1.7319 38222TIP3 H271241 9.100 3.235 3.666 -1.7536 1.2578 -0.3142 38223TIP3 OH271242 8.272 1.331 2.405 -0.1817 -0.2566 -0.4602 38223TIP3 H171243 8.278 1.388 2.481 2.6629 -0.6128 -0.3142 38223TIP3 H271244 8.240 1.248 2.440 -0.9698 0.2110 -0.0590 38224TIP3 OH271245 10.599 4.548 1.259 0.7317 -0.3543 -0.2493 38224TIP3 H171246 10.663 4.492 1.214 -0.0256 0.2974 -2.2723 38224TIP3 H271247 10.518 4.537 1.209 0.0715 1.1298 0.4330 38225TIP3 OH271248 10.357 4.763 2.002 0.3222 0.2059 -0.3760 38225TIP3 H171249 10.447 4.730 2.003 -0.2730 -1.5475 0.7734 38225TIP3 H271250 10.355 4.830 2.071 0.3713 -0.9594 0.7995 38226TIP3 OH271251 10.279 3.149 3.280 -0.6101 -0.2379 -0.4251 38226TIP3 H171252 10.301 3.121 3.369 0.5256 0.2024 -0.5540 38226TIP3 H271253 10.191 3.186 3.288 -1.1101 -1.4971 0.2281 38227TIP3 OH271254 9.408 8.162 2.746 0.0487 0.2407 -0.0427 38227TIP3 H171255 9.370 8.240 2.786 -2.0172 -0.9397 0.4891 38227TIP3 H271256 9.371 8.159 2.658 2.2293 1.2308 -1.0476 38228TIP3 OH271257 4.069 6.059 0.836 0.1887 -0.0743 -0.7231 38228TIP3 H171258 4.153 6.066 0.791 0.8615 2.4469 0.7288 38228TIP3 H271259 4.089 6.017 0.920 0.2102 1.1774 -0.0647 38229TIP3 OH271260 3.098 9.141 11.856 -0.0563 0.2708 0.0046 38229TIP3 H171261 3.128 9.050 11.857 0.8561 0.4892 -1.9425 38229TIP3 H271262 3.172 9.191 11.890 -0.0759 0.3937 -0.1320 38230TIP3 OH271263 1.529 2.094 4.465 0.1491 0.1734 -0.1818 38230TIP3 H171264 1.523 2.124 4.556 -2.6254 0.9475 -0.5243 38230TIP3 H271265 1.473 2.016 4.462 1.0599 -0.4648 -1.0156 38231TIP3 OH271266 7.686 6.330 4.268 0.0023 -0.5689 -0.2028 38231TIP3 H171267 7.734 6.295 4.343 0.0754 -1.3161 -0.5947 38231TIP3 H271268 7.747 6.392 4.228 -1.0098 1.9904 1.9349 38232TIP3 OH271269 10.253 1.167 2.719 0.7518 -0.2162 -0.3237 38232TIP3 H171270 10.233 1.234 2.784 -1.9844 0.5221 -1.7796 38232TIP3 H271271 10.331 1.199 2.674 1.5325 0.2034 1.2476 38233TIP3 OH271272 0.580 0.853 13.344 -0.4121 0.3811 0.1197 38233TIP3 H171273 0.505 0.906 13.317 0.2340 -0.0355 -2.7406 38233TIP3 H271274 0.649 0.916 13.364 -0.8436 0.6966 0.6272 38234TIP3 OH271275 3.227 3.747 2.006 -0.2594 -0.0362 -0.0425 38234TIP3 H171276 3.268 3.663 2.027 2.4654 0.5782 -2.2711 38234TIP3 H271277 3.136 3.724 1.986 -0.7847 -1.7323 3.4854 38235TIP3 OH271278 2.588 8.981 2.702 -0.7037 0.2772 -0.6821 38235TIP3 H171279 2.616 8.960 2.792 -2.0139 -0.0678 -0.3307 38235TIP3 H271280 2.545 8.901 2.672 -0.3022 0.4075 -1.6176 38236TIP3 OH271281 6.030 7.016 3.997 0.3281 0.8358 0.5738 38236TIP3 H171282 5.999 7.102 4.024 -0.9893 0.1117 1.4664 38236TIP3 H271283 6.104 7.034 3.939 0.9911 2.5459 1.8585 38237TIP3 OH271284 9.109 5.686 3.820 -0.6750 0.3778 0.6497 38237TIP3 H171285 9.132 5.779 3.812 -1.2091 0.4826 0.3079 38237TIP3 H271286 9.054 5.682 3.898 -2.5095 0.7239 -0.5626 38238TIP3 OH271287 6.733 9.262 4.388 -0.1092 -0.1164 -0.5875 38238TIP3 H171288 6.723 9.315 4.467 -1.8526 -2.4977 0.9709 38238TIP3 H271289 6.823 9.232 4.390 0.0264 0.3221 0.1978 38239TIP3 OH271290 1.517 3.142 4.878 -0.7876 -0.6811 -0.0118 38239TIP3 H171291 1.469 3.219 4.845 -0.7002 -1.1459 -1.2809 38239TIP3 H271292 1.607 3.174 4.890 -1.0641 -0.2059 0.9259 38240TIP3 OH271293 6.359 5.842 1.910 -0.7188 0.3372 0.2351 38240TIP3 H171294 6.411 5.841 1.990 -1.5073 1.8673 0.8029 38240TIP3 H271295 6.270 5.857 1.939 -1.1968 -0.2047 -0.8711 38241TIP3 OH271296 1.325 5.826 2.769 0.1248 -0.3902 0.6851 38241TIP3 H171297 1.344 5.740 2.732 -0.2152 -0.6590 1.1237 38241TIP3 H271298 1.410 5.857 2.802 0.2209 -0.6217 0.6558 38242TIP3 OH271299 4.682 2.567 8.621 0.1339 0.3360 0.7063 38242TIP3 H171300 4.611 2.631 8.612 -1.5250 -1.4595 0.2764 38242TIP3 H271301 4.704 2.543 8.530 0.0337 -0.3884 0.8633 38243TIP3 OH271302 11.392 1.301 2.247 0.0733 0.1124 -0.0491 38243TIP3 H171303 11.434 1.325 2.164 2.0329 -3.4018 -0.2517 38243TIP3 H271304 11.321 1.242 2.222 -1.3867 1.4877 0.6746 38244TIP3 OH271305 0.883 7.926 3.519 0.1936 0.7780 0.2821 38244TIP3 H171306 0.899 7.943 3.612 -1.1288 -0.8907 0.8741 38244TIP3 H271307 0.966 7.944 3.476 0.4953 2.7883 1.5951 38245TIP3 OH271308 2.338 1.759 4.076 0.0859 -0.3886 -0.1933 38245TIP3 H171309 2.378 1.784 4.160 -1.3123 -2.4720 1.1674 38245TIP3 H271310 2.413 1.748 4.017 1.1132 1.0389 0.7559 38246TIP3 OH271311 0.486 0.170 13.470 0.1460 -0.1101 -0.0441 38246TIP3 H171312 0.483 0.152 13.376 -0.2110 -0.5511 0.0504 38246TIP3 H271313 0.427 0.106 13.509 -0.6160 0.8068 0.3668 38247TIP3 OH271314 8.031 10.339 11.650 0.2218 0.2107 1.0302 38247TIP3 H171315 8.039 10.258 11.700 0.7217 0.1211 0.8051 38247TIP3 H271316 7.937 10.344 11.629 0.3217 -0.7782 0.2656 38248TIP3 OH271317 8.392 0.209 9.861 0.1990 -0.1624 -0.2008 38248TIP3 H171318 8.472 0.159 9.851 1.0714 1.0000 0.6063 38248TIP3 H271319 8.413 0.296 9.826 -0.2604 0.5477 1.2066 38249TIP3 OH271320 0.370 1.199 3.859 0.6205 -0.1082 0.7684 38249TIP3 H171321 0.413 1.283 3.842 1.7719 0.1441 4.1180 38249TIP3 H271322 0.421 1.135 3.809 -0.1423 1.0815 -1.6554 38250TIP3 OH271323 8.092 3.401 1.997 -0.5191 -0.1575 0.1703 38250TIP3 H171324 8.070 3.362 1.912 -2.3344 -0.2942 0.6588 38250TIP3 H271325 8.186 3.388 2.005 -0.2748 -0.0501 -1.8575 38251TIP3 OH271326 0.133 2.716 2.859 -0.6002 -0.2586 -0.3840 38251TIP3 H171327 0.188 2.719 2.781 -0.2850 -3.2311 -0.4006 38251TIP3 H271328 0.065 2.651 2.839 -1.7485 0.4228 1.0732 38252TIP3 OH271329 8.666 3.760 0.261 -0.6400 -0.4416 -0.4887 38252TIP3 H171330 8.742 3.701 0.265 -0.6849 -0.6575 4.4862 38252TIP3 H271331 8.702 3.847 0.278 -1.2102 -0.0677 -1.1609 38253TIP3 OH271332 3.633 3.129 13.051 -0.1177 0.2037 -0.0363 38253TIP3 H171333 3.582 3.208 13.067 1.0902 1.2486 -1.0991 38253TIP3 H271334 3.600 3.095 12.968 -0.9289 -0.6803 0.6291 38254TIP3 OH271335 3.349 4.642 3.772 -0.5317 -0.2208 -0.5658 38254TIP3 H171336 3.443 4.646 3.751 -0.8102 1.3690 -1.7239 38254TIP3 H271337 3.342 4.574 3.838 1.3100 -1.1067 -1.2048 38255TIP3 OH271338 11.244 3.357 2.629 0.0389 0.4624 -0.3948 38255TIP3 H171339 11.189 3.434 2.616 -0.0538 0.8320 1.8088 38255TIP3 H271340 11.190 3.297 2.681 0.1068 -1.1452 -2.0653 38256TIP3 OH271341 3.468 10.591 11.904 -0.5734 0.1143 -0.5057 38256TIP3 H171342 3.493 10.651 11.974 0.0878 1.9401 -2.2053 38256TIP3 H271343 3.543 10.531 11.895 0.5647 1.6109 -1.4211 38257TIP3 OH271344 1.025 1.310 0.788 -0.0558 -0.9362 -0.2485 38257TIP3 H171345 1.000 1.327 0.879 -1.1777 0.1471 -0.7279 38257TIP3 H271346 1.045 1.396 0.752 -1.5185 -1.0994 -1.5418 38258TIP3 OH271347 0.251 2.556 3.609 0.4036 -0.1485 0.3665 38258TIP3 H171348 0.189 2.628 3.605 0.1164 -0.4465 -0.8183 38258TIP3 H271349 0.314 2.573 3.539 0.3313 -1.0471 0.0727 38259TIP3 OH271350 5.491 4.547 0.260 0.3818 -0.1201 -0.3138 38259TIP3 H171351 5.557 4.602 0.301 0.0202 0.3283 -0.3308 38259TIP3 H271352 5.493 4.465 0.310 2.1168 -0.7620 -1.3362 38260TIP3 OH271353 0.773 2.605 11.348 -0.1651 0.6428 0.6820 38260TIP3 H171354 0.826 2.561 11.414 -1.3255 1.6751 2.3828 38260TIP3 H271355 0.830 2.612 11.271 1.9630 1.2172 2.2416 38261TIP3 OH271356 1.083 6.555 1.197 0.5591 0.3953 0.0702 38261TIP3 H171357 1.055 6.625 1.137 1.9261 0.2079 -0.8072 38261TIP3 H271358 1.083 6.597 1.283 -1.0560 0.7738 -0.0791 38262TIP3 OH271359 5.787 7.702 3.590 0.3982 -0.1529 0.2667 38262TIP3 H171360 5.863 7.708 3.531 -0.2328 0.5357 -0.5013 38262TIP3 H271361 5.802 7.771 3.655 0.4006 0.0260 0.0789 38263TIP3 OH271362 8.643 9.632 1.734 -0.3563 -0.3712 0.1913 38263TIP3 H171363 8.654 9.605 1.825 1.1914 0.3474 0.2386 38263TIP3 H271364 8.574 9.574 1.701 -1.1568 -0.4373 1.8845 38264TIP3 OH271365 11.496 10.180 2.078 -0.0728 -0.1035 -0.8604 38264TIP3 H171366 11.551 10.170 2.155 -0.2301 -1.4217 -0.8937 38264TIP3 H271367 11.406 10.183 2.112 -0.0331 2.0817 -0.8019 38265TIP3 OH271368 2.444 0.223 3.883 0.4821 0.3556 -0.4421 38265TIP3 H171369 2.437 0.269 3.966 -0.5494 -0.7411 0.1053 38265TIP3 H271370 2.413 0.134 3.901 4.6192 -1.4124 -0.8412 38266TIP3 OH271371 8.311 6.285 1.607 -0.0006 0.7448 -0.0139 38266TIP3 H171372 8.234 6.312 1.557 -1.2015 -1.2201 0.6965 38266TIP3 H271373 8.334 6.199 1.573 0.7661 0.5056 1.0440 38267TIP3 OH271374 3.962 11.149 3.987 -0.3193 0.4268 0.4701 38267TIP3 H171375 4.015 11.165 3.909 -1.0190 1.4989 0.1988 38267TIP3 H271376 3.932 11.236 4.014 -1.7467 -0.1223 0.7454 38268TIP3 OH271377 2.342 9.178 3.101 -0.7422 0.2109 -0.2694 38268TIP3 H171378 2.351 9.210 3.011 0.0781 -1.3942 -0.8082 38268TIP3 H271379 2.431 9.176 3.135 -0.8272 -0.8955 -0.0722 38269TIP3 OH271380 5.748 5.541 3.905 -0.2011 -0.1617 0.1887 38269TIP3 H171381 5.788 5.508 3.825 1.8201 1.0633 0.6178 38269TIP3 H271382 5.821 5.549 3.967 -1.3745 0.7440 1.5284 38270TIP3 OH271383 11.357 10.013 1.455 -0.0723 0.5040 0.1920 38270TIP3 H171384 11.361 10.041 1.546 0.1482 1.6564 -0.1571 38270TIP3 H271385 11.269 9.974 1.446 0.3659 -0.7957 1.1927 38271TIP3 OH271386 11.376 1.761 4.626 -0.5943 -0.1761 -0.0503 38271TIP3 H171387 11.293 1.757 4.673 -0.4833 0.7078 0.2194 38271TIP3 H271388 11.429 1.825 4.673 -0.9680 1.7697 -2.1103 38272TIP3 OH271389 11.198 6.043 2.914 0.1542 0.5213 -0.4486 38272TIP3 H171390 11.140 6.099 2.966 1.5753 1.1069 0.5802 38272TIP3 H271391 11.217 6.094 2.835 -2.5895 -0.6629 -2.0353 38273TIP3 OH271392 0.554 0.039 9.114 -0.2310 -0.2445 -0.0711 38273TIP3 H171393 0.531 0.012 9.026 -0.2012 -0.7450 0.0729 38273TIP3 H271394 0.553 0.135 9.111 2.5396 -0.1607 -1.3486 38274TIP3 OH271395 10.203 10.555 2.019 -0.1739 0.3809 -0.0325 38274TIP3 H171396 10.153 10.573 2.099 1.4036 0.9737 0.8552 38274TIP3 H271397 10.226 10.642 1.986 -0.0874 0.1211 -0.6597 38275TIP3 OH271398 6.484 5.957 3.889 0.3293 -0.2829 0.2092 38275TIP3 H171399 6.546 5.989 3.824 1.2957 -4.3194 -1.1578 38275TIP3 H271400 6.528 5.970 3.973 0.3272 2.3160 -0.1114 38276TIP3 OH271401 0.963 9.233 1.126 0.4332 0.5519 0.2180 38276TIP3 H171402 0.996 9.180 1.199 0.6880 -1.0824 -1.0307 38276TIP3 H271403 1.025 9.218 1.055 -0.7703 0.6723 -0.9006 38277TIP3 OH271404 7.112 4.882 3.498 -0.2303 0.0201 -0.4927 38277TIP3 H171405 7.146 4.792 3.492 -1.7481 -0.7073 1.0695 38277TIP3 H271406 7.018 4.873 3.483 -0.5345 1.2182 0.5504 38278TIP3 OH271407 8.694 2.711 3.737 -0.2547 0.4762 0.0081 38278TIP3 H171408 8.615 2.674 3.777 0.4149 -1.0224 0.0348 38278TIP3 H271409 8.663 2.786 3.686 -1.3819 1.2973 1.8048 38279TIP3 OH271410 10.717 0.836 1.616 0.2244 -0.4321 -0.2820 38279TIP3 H171411 10.691 0.928 1.604 -0.9401 -0.7387 -0.2122 38279TIP3 H271412 10.635 0.789 1.622 0.7323 -1.9173 -3.3234 38280TIP3 OH271413 11.597 0.773 4.629 0.0339 -0.4164 0.0658 38280TIP3 H171414 11.647 0.819 4.697 0.3219 0.2706 -0.6066 38280TIP3 H271415 11.538 0.715 4.679 1.0686 -0.8078 0.8811 38281TIP3 OH271416 2.050 4.753 1.071 0.1822 -0.0538 0.4811 38281TIP3 H171417 2.053 4.849 1.074 0.2539 -0.0395 0.0284 38281TIP3 H271418 2.126 4.728 1.018 0.0051 -0.3446 0.3614 38282TIP3 OH271419 8.575 9.753 4.451 0.3738 0.5335 0.0445 38282TIP3 H171420 8.511 9.688 4.479 0.1591 1.5541 2.1003 38282TIP3 H271421 8.526 9.813 4.395 0.0362 0.1854 -0.0318 38283TIP3 OH271422 2.604 7.883 9.926 -0.1637 0.0473 0.3951 38283TIP3 H171423 2.565 7.802 9.960 0.3758 -0.4263 -0.0750 38283TIP3 H271424 2.533 7.946 9.926 -1.0488 -0.9045 -0.8350 38284TIP3 OH271425 0.987 10.623 2.773 -0.1771 -0.3099 -0.3162 38284TIP3 H171426 0.978 10.550 2.835 -1.2335 -1.2691 -1.5378 38284TIP3 H271427 1.040 10.687 2.820 1.5874 -2.2160 0.4663 38285TIP3 OH271428 6.772 10.705 3.191 0.5594 -0.3052 0.3472 38285TIP3 H171429 6.678 10.711 3.173 0.5849 2.2448 0.6107 38285TIP3 H271430 6.812 10.693 3.105 0.0016 -1.7589 0.2698 38286TIP3 OH271431 7.732 11.273 4.932 0.2793 0.3328 0.0017 38286TIP3 H171432 7.660 11.211 4.920 -0.9104 1.2320 1.8703 38286TIP3 H271433 7.790 11.230 4.995 0.1778 0.5366 0.2357 38287TIP3 OH271434 4.960 3.797 3.299 -0.4675 -0.1060 -0.1107 38287TIP3 H171435 4.982 3.781 3.391 -0.0795 0.6342 -0.0663 38287TIP3 H271436 5.015 3.871 3.274 -0.5703 -0.3049 -0.9455 38288TIP3 OH271437 0.643 7.438 2.905 -0.3038 0.0488 0.0283 38288TIP3 H171438 0.614 7.529 2.913 -2.1123 -0.3039 -1.6066 38288TIP3 H271439 0.575 7.387 2.949 0.0932 -0.5643 -0.0591 38289TIP3 OH271440 9.826 8.991 12.970 0.4399 -0.4470 -0.4357 38289TIP3 H171441 9.774 9.014 12.893 -0.2785 -1.1682 -0.1846 38289TIP3 H271442 9.838 9.073 13.017 0.1848 -0.1424 -0.8941 38290TIP3 OH271443 3.384 3.981 1.220 -0.1010 0.6549 -0.6273 38290TIP3 H171444 3.435 3.916 1.269 0.4432 1.7273 0.2746 38290TIP3 H271445 3.440 4.059 1.218 -1.2864 1.5350 -0.4832 38291TIP3 OH271446 10.357 2.618 4.622 -0.2805 0.3663 -0.3911 38291TIP3 H171447 10.416 2.577 4.559 0.6014 -3.5219 2.5787 38291TIP3 H271448 10.270 2.586 4.597 0.0846 -1.3045 0.3141 38292TIP3 OH271449 3.948 2.816 0.454 -0.0582 -0.5758 0.6143 38292TIP3 H171450 3.854 2.830 0.464 0.1736 2.8279 -0.7508 38292TIP3 H271451 3.955 2.749 0.386 -1.5122 -0.3779 0.2348 38293TIP3 OH271452 6.581 0.154 0.749 -0.0319 0.8335 -0.4173 38293TIP3 H171453 6.540 0.070 0.727 0.9200 0.8085 -2.2667 38293TIP3 H271454 6.515 0.220 0.727 -0.1899 0.6532 -0.4881 38294TIP3 OH271455 6.287 3.907 10.859 0.5480 -0.3312 -0.4767 38294TIP3 H171456 6.295 3.817 10.891 0.6700 -0.9683 -2.2226 38294TIP3 H271457 6.371 3.947 10.880 0.0768 -0.2019 1.4085 38295TIP3 OH271458 4.506 1.062 10.528 0.6778 0.4745 -0.4448 38295TIP3 H171459 4.484 1.115 10.451 -1.9669 0.7708 0.4197 38295TIP3 H271460 4.490 1.119 10.603 -1.9859 -1.2969 0.5064 38296TIP3 OH271461 2.262 4.694 2.306 0.0791 -0.2627 0.2035 38296TIP3 H171462 2.183 4.665 2.261 -0.8024 0.6917 1.0826 38296TIP3 H271463 2.332 4.679 2.242 -0.8002 -1.0827 -0.6140 38297TIP3 OH271464 9.547 4.823 12.900 -0.3047 -0.0305 0.2043 38297TIP3 H171465 9.581 4.734 12.894 -2.3966 -0.8344 -0.7110 38297TIP3 H271466 9.620 4.878 12.871 0.0012 -1.6997 -2.5075 38298TIP3 OH271467 8.909 6.903 1.689 -0.9529 -0.1471 0.5103 38298TIP3 H171468 8.918 6.902 1.593 -0.5546 0.4552 0.5329 38298TIP3 H271469 9.000 6.902 1.721 -1.0858 -1.7550 0.9147 38299TIP3 OH271470 2.278 2.564 1.971 0.5079 0.5052 -0.2677 38299TIP3 H171471 2.371 2.586 1.968 0.8254 -0.2419 2.1260 38299TIP3 H271472 2.242 2.621 2.040 -0.3479 -0.6819 0.2989 38300TIP3 OH271473 6.374 3.430 3.369 0.3103 0.0200 -0.3017 38300TIP3 H171474 6.337 3.358 3.420 -0.1045 0.3108 -0.1863 38300TIP3 H271475 6.306 3.452 3.306 -1.3710 3.0312 2.2750 38301TIP3 OH271476 11.394 10.924 2.992 -0.5621 -0.0871 0.0823 38301TIP3 H171477 11.365 10.889 2.908 0.6798 -1.2537 0.1003 38301TIP3 H271478 11.383 10.852 3.053 2.8042 -0.8411 -0.0341 38302TIP3 OH271479 9.576 11.271 1.473 0.0695 0.1667 0.2329 38302TIP3 H171480 9.613 11.359 1.468 -0.3314 0.2811 -1.0582 38302TIP3 H271481 9.525 11.272 1.554 -0.9683 1.5592 -0.3874 38303TIP3 OH271482 1.510 2.342 0.386 -0.8719 -0.3615 -0.4780 38303TIP3 H171483 1.456 2.296 0.449 -2.1433 -0.5211 -1.6382 38303TIP3 H271484 1.555 2.273 0.338 0.8227 -0.2194 0.8194 38304TIP3 OH271485 1.696 9.318 4.015 0.7079 -0.0435 0.6144 38304TIP3 H171486 1.736 9.319 4.102 0.0361 3.0704 1.0026 38304TIP3 H271487 1.749 9.378 3.963 -0.1574 -0.2239 -0.5232 38305TIP3 OH271488 1.583 11.211 4.233 0.5860 -0.4041 -0.5516 38305TIP3 H171489 1.560 11.143 4.169 2.2821 0.9532 -2.7756 38305TIP3 H271490 1.509 11.271 4.231 0.8748 -0.0535 -1.7776 38306TIP3 OH271491 9.675 3.605 12.949 -0.1549 -0.3664 1.0818 38306TIP3 H171492 9.724 3.687 12.937 0.0330 -0.3979 1.6224 38306TIP3 H271493 9.724 3.540 12.899 0.4976 -0.4469 1.8126 38307TIP3 OH271494 2.129 8.012 1.968 0.1988 0.0939 -0.0529 38307TIP3 H171495 2.053 8.071 1.969 -1.1524 -1.5471 1.0831 38307TIP3 H271496 2.199 8.063 1.930 -1.0571 2.2383 0.3588 38308TIP3 OH271497 8.050 5.205 3.977 0.0915 0.2012 0.0572 38308TIP3 H171498 8.123 5.202 4.039 -0.2769 -0.6381 0.4795 38308TIP3 H271499 8.061 5.287 3.930 0.6013 0.6772 0.9774 38309TIP3 OH271500 11.411 0.334 2.491 -0.4411 -0.0760 0.3771 38309TIP3 H171501 11.383 0.247 2.517 0.7425 0.0341 2.1885 38309TIP3 H271502 11.494 0.319 2.445 -0.4154 0.0581 0.3798 38310TIP3 OH271503 8.502 6.519 2.382 0.4297 -0.1022 -0.1223 38310TIP3 H171504 8.507 6.533 2.477 -0.4207 -0.3359 -0.0378 38310TIP3 H271505 8.532 6.601 2.344 1.0954 -0.1184 0.3441 38311TIP3 OH271506 2.566 6.554 2.459 0.0099 0.8986 -0.4039 38311TIP3 H171507 2.556 6.563 2.364 0.6659 -0.1672 -0.5888 38311TIP3 H271508 2.479 6.531 2.491 0.4156 -2.0802 -1.1952 38312TIP3 OH271509 7.324 7.706 0.706 -0.0906 0.0853 0.4592 38312TIP3 H171510 7.228 7.702 0.711 -0.0607 0.4706 1.8090 38312TIP3 H271511 7.343 7.800 0.701 0.2586 0.1028 1.8412 38313TIP3 OH271512 10.242 7.700 4.029 -0.0687 -0.2124 0.1779 38313TIP3 H171513 10.238 7.656 4.113 2.4407 0.3384 0.6546 38313TIP3 H271514 10.215 7.634 3.965 -2.9813 -0.3555 1.4009 38314TIP3 OH271515 10.973 0.127 3.334 -0.6630 -0.3586 0.4737 38314TIP3 H171516 10.917 0.183 3.281 -0.2100 -1.8223 -1.6653 38314TIP3 H271517 10.915 0.094 3.403 -1.1101 2.0718 1.3571 38315TIP3 OH271518 3.958 6.892 2.182 -0.2532 -0.2884 0.2702 38315TIP3 H171519 3.895 6.936 2.240 -0.9073 -0.3361 -0.3944 38315TIP3 H271520 4.029 6.957 2.171 -0.6043 0.1085 0.3132 38316TIP3 OH271521 6.038 11.147 10.794 -0.6971 0.9254 0.3739 38316TIP3 H171522 6.122 11.175 10.829 -0.7419 0.7711 0.6090 38316TIP3 H271523 6.060 11.089 10.721 -0.5991 2.6544 -1.0290 38317TIP3 OH271524 0.472 7.639 3.531 -0.1198 -0.6122 -0.3041 38317TIP3 H171525 0.430 7.722 3.555 1.5335 0.7631 -1.8882 38317TIP3 H271526 0.560 7.645 3.566 -0.3768 -2.3407 0.7353 38318TIP3 OH271527 11.163 3.541 4.866 0.1274 0.4793 -0.4616 38318TIP3 H171528 11.122 3.456 4.882 -1.3862 1.2124 -0.2088 38318TIP3 H271529 11.125 3.570 4.784 0.4341 1.0247 -0.4140 38319TIP3 OH271530 8.899 10.682 2.785 -0.0543 0.0054 -0.8347 38319TIP3 H171531 8.962 10.639 2.843 -1.0132 -0.1682 0.1089 38319TIP3 H271532 8.934 10.770 2.772 1.3543 -0.6692 -1.8885 38320TIP3 OH271533 6.623 1.199 1.866 0.5527 0.2233 -0.2168 38320TIP3 H171534 6.579 1.192 1.781 1.8267 -2.0164 -0.7699 38320TIP3 H271535 6.678 1.277 1.858 -0.6286 1.0301 -0.7877 38321TIP3 OH271536 8.497 1.322 5.149 0.1472 -0.2308 0.1158 38321TIP3 H171537 8.534 1.409 5.138 -1.3193 0.7797 2.2773 38321TIP3 H271538 8.557 1.264 5.104 1.7242 1.7883 -0.5278 38322TIP3 OH271539 6.928 2.653 1.735 0.2925 0.2642 -0.1404 38322TIP3 H171540 6.966 2.593 1.799 0.4860 1.7073 1.1564 38322TIP3 H271541 6.833 2.645 1.749 0.3481 1.2217 1.0169 38323TIP3 OH271542 9.760 3.260 0.227 0.4134 0.1837 -0.1429 38323TIP3 H171543 9.703 3.189 0.197 -1.1199 0.6989 1.4141 38323TIP3 H271544 9.833 3.216 0.271 0.3423 -0.4403 -0.6388 38324TIP3 OH271545 10.772 4.462 2.366 -0.3367 0.1875 -0.4122 38324TIP3 H171546 10.763 4.433 2.457 0.3219 -0.8107 -0.6497 38324TIP3 H271547 10.837 4.533 2.370 0.0531 -0.1814 -0.1671 38325TIP3 OH271548 10.117 1.039 1.550 -0.4190 -0.0747 -0.1411 38325TIP3 H171549 10.178 1.087 1.606 -1.9965 0.7240 0.9857 38325TIP3 H271550 10.039 1.027 1.604 -1.1305 -1.4242 -1.3798 38326TIP3 OH271551 7.058 3.043 2.241 -0.2267 -0.2848 0.2792 38326TIP3 H171552 7.088 3.102 2.310 1.7352 0.9998 -1.5321 38326TIP3 H271553 7.013 3.100 2.178 1.5086 -0.6428 -1.3981 38327TIP3 OH271554 8.407 4.335 1.879 0.5880 -0.2048 -0.0493 38327TIP3 H171555 8.432 4.409 1.934 0.5696 0.8064 -1.3557 38327TIP3 H271556 8.447 4.354 1.794 0.4897 -1.6489 -0.4396 38328TIP3 OH271557 5.403 9.094 11.728 -0.2567 0.6852 -0.0637 38328TIP3 H171558 5.440 9.019 11.774 -2.0838 0.1705 0.6250 38328TIP3 H271559 5.425 9.079 11.636 -1.7222 -1.4373 -0.1387 38329TIP3 OH271560 4.864 3.118 3.384 0.1575 -0.6626 0.2697 38329TIP3 H171561 4.936 3.064 3.417 -1.5123 -3.2468 0.0255 38329TIP3 H271562 4.859 3.097 3.291 0.0920 0.7207 -0.0477 38330TIP3 OH271563 10.486 4.660 3.792 -0.0238 0.2779 -0.1490 38330TIP3 H171564 10.393 4.662 3.769 -0.5571 1.9461 1.7777 38330TIP3 H271565 10.496 4.732 3.854 2.1611 -1.1053 1.2267 38331TIP3 OH271566 7.706 0.880 3.482 -0.2494 0.6357 -0.3354 38331TIP3 H171567 7.637 0.918 3.427 0.3849 1.9209 -0.2687 38331TIP3 H271568 7.672 0.888 3.572 -0.9312 -0.7190 -0.4507 38332TIP3 OH271569 7.164 1.466 1.187 -0.8973 0.3285 0.1491 38332TIP3 H171570 7.077 1.445 1.222 -0.1813 0.3607 2.0615 38332TIP3 H271571 7.194 1.539 1.240 -0.4990 1.7120 -1.8599 38333TIP3 OH271572 5.552 8.938 1.943 0.1907 0.2105 -0.0073 38333TIP3 H171573 5.588 8.911 1.858 1.5428 -2.5158 1.2955 38333TIP3 H271574 5.462 8.908 1.941 -0.3134 1.6391 -1.0163 38334TIP3 OH271575 8.900 1.235 1.284 0.2041 -0.3500 -0.2224 38334TIP3 H171576 8.933 1.202 1.368 1.3617 2.2060 0.4129 38334TIP3 H271577 8.874 1.325 1.301 -1.5133 -0.3994 -2.1741 38335TIP3 OH271578 2.899 10.033 2.563 -0.3177 0.3291 -0.1397 38335TIP3 H171579 2.988 10.010 2.589 -0.0040 2.9010 1.4012 38335TIP3 H271580 2.892 10.003 2.472 2.9437 2.0382 -1.1085 38336TIP3 OH271581 0.120 8.023 0.601 -0.7200 -0.2078 0.4923 38336TIP3 H171582 0.081 7.979 0.677 -0.4701 -2.8289 -0.7665 38336TIP3 H271583 0.054 8.014 0.532 0.0201 -0.0327 -0.2502 38337TIP3 OH271584 2.313 1.551 4.342 -0.0362 0.4847 0.5210 38337TIP3 H171585 2.309 1.507 4.427 -1.4513 0.1946 0.3197 38337TIP3 H271586 2.395 1.520 4.303 0.2669 0.0579 1.4674 38338TIP3 OH271587 0.931 3.728 2.857 -0.2151 0.0948 -0.1886 38338TIP3 H171588 0.863 3.729 2.924 1.1099 -0.0628 1.2049 38338TIP3 H271589 0.953 3.820 2.844 -0.7303 0.1520 -0.7003 38339TIP3 OH271590 2.035 8.861 1.378 -0.3953 0.1405 0.2820 38339TIP3 H171591 2.095 8.928 1.345 0.8281 0.5196 2.9819 38339TIP3 H271592 1.950 8.903 1.379 -0.1423 0.7039 -0.5727 38340TIP3 OH271593 8.169 11.201 4.295 0.0678 -0.4871 -0.2335 38340TIP3 H171594 8.156 11.116 4.337 -0.8463 -1.2453 -1.9497 38340TIP3 H271595 8.199 11.180 4.206 1.2299 1.0340 -0.2500 38341TIP3 OH271596 0.200 3.243 1.078 0.2387 0.3984 0.2950 38341TIP3 H171597 0.224 3.310 1.015 2.3026 0.1310 0.7228 38341TIP3 H271598 0.181 3.290 1.158 2.6813 0.5095 0.8915 38342TIP3 OH271599 4.238 2.603 3.852 0.1045 0.0610 0.3381 38342TIP3 H171600 4.190 2.572 3.928 -1.3543 0.9034 -0.2100 38342TIP3 H271601 4.303 2.664 3.888 -0.0079 -0.1850 0.9689 38343TIP3 OH271602 4.229 11.073 13.418 -0.0640 0.0532 -0.1437 38343TIP3 H171603 4.223 11.100 13.509 -0.2795 -2.4858 0.6853 38343TIP3 H271604 4.190 11.145 13.368 -0.8169 1.0833 1.8426 38344TIP3 OH271605 4.079 3.617 3.408 -0.0862 0.3944 -0.5840 38344TIP3 H171606 4.106 3.574 3.489 2.3128 0.8664 -1.0313 38344TIP3 H271607 4.047 3.703 3.435 -0.3349 0.1309 -0.0466 38345TIP3 OH271608 5.795 11.333 1.429 -0.8734 0.1420 0.7462 38345TIP3 H171609 5.759 11.297 1.510 -1.0875 -0.4879 0.3739 38345TIP3 H271610 5.827 11.257 1.381 2.5219 0.7748 1.7851 38346TIP3 OH271611 2.589 6.856 0.259 -0.0004 0.3540 0.1083 38346TIP3 H171612 2.572 6.922 0.327 -1.0250 1.0243 -0.7606 38346TIP3 H271613 2.531 6.783 0.281 0.4449 0.1197 0.5357 38347TIP3 OH271614 6.071 2.039 8.962 0.6684 0.0046 -0.0063 38347TIP3 H171615 6.082 1.973 8.894 0.4816 -0.8513 0.7651 38347TIP3 H271616 6.144 2.099 8.950 -0.3655 0.9471 -2.1061 38348TIP3 OH271617 3.015 5.346 12.091 0.4484 0.0169 0.4822 38348TIP3 H171618 2.942 5.330 12.030 -0.9779 1.1825 1.7905 38348TIP3 H271619 3.084 5.382 12.036 -0.4402 0.1143 -0.6229 38349TIP3 OH271620 8.390 5.074 5.634 -0.7113 0.5038 0.1808 38349TIP3 H171621 8.427 5.147 5.684 2.5670 0.1822 -1.5280 38349TIP3 H271622 8.349 5.115 5.558 -2.1593 0.7299 1.0494 38350TIP3 OH271623 11.418 3.433 10.823 0.1584 -0.1349 0.1406 38350TIP3 H171624 11.467 3.361 10.864 1.6640 1.3052 0.9697 38350TIP3 H271625 11.448 3.433 10.732 1.0604 0.1687 0.4249 38351TIP3 OH271626 2.374 9.905 12.658 0.6639 0.1735 -0.4936 38351TIP3 H171627 2.296 9.960 12.653 1.1301 0.8005 -1.0589 38351TIP3 H271628 2.437 9.947 12.600 0.9266 -1.1436 -1.1983 38352TIP3 OH271629 2.884 9.644 3.961 0.1222 0.0682 0.4051 38352TIP3 H171630 2.852 9.726 3.923 -2.2884 -0.8360 0.3586 38352TIP3 H271631 2.962 9.671 4.011 0.1154 2.1668 -0.5876 38353TIP3 OH271632 4.711 11.313 0.964 0.0107 -0.1326 -0.2490 38353TIP3 H171633 4.738 11.274 0.881 -0.6087 -0.1345 -0.4514 38353TIP3 H271634 4.728 11.245 1.029 2.3166 0.5302 -0.0695 38354TIP3 OH271635 8.692 1.304 2.877 0.3640 -0.3679 -0.3421 38354TIP3 H171636 8.782 1.313 2.908 -0.2740 0.6494 1.3541 38354TIP3 H271637 8.639 1.298 2.957 -1.0545 -1.4087 -1.2936 38355TIP3 OH271638 3.598 5.503 3.180 0.3972 -0.4859 0.1132 38355TIP3 H171639 3.637 5.566 3.121 0.8842 -0.1933 0.7343 38355TIP3 H271640 3.648 5.511 3.261 -1.3082 0.3362 1.1561 38356TIP3 OH271641 4.421 5.113 0.612 0.0416 -0.1676 -0.1774 38356TIP3 H171642 4.362 5.070 0.674 0.3827 1.7771 1.6171 38356TIP3 H271643 4.474 5.171 0.666 1.1058 0.8563 -2.2011 38357TIP3 OH271644 5.517 3.729 12.366 -0.1933 0.3235 0.6239 38357TIP3 H171645 5.584 3.679 12.321 1.1788 1.4868 1.2903 38357TIP3 H271646 5.440 3.723 12.309 1.3465 1.4846 -1.7408 38358TIP3 OH271647 7.925 3.011 2.148 -0.6071 -0.2231 0.2442 38358TIP3 H171648 7.949 2.951 2.076 0.8754 -0.1121 0.6043 38358TIP3 H271649 7.993 3.079 2.145 -1.6536 0.8569 0.5286 38359TIP3 OH271650 4.828 3.234 0.685 -0.4646 0.2190 -0.2207 38359TIP3 H171651 4.847 3.324 0.714 -0.4612 0.7236 -1.7163 38359TIP3 H271652 4.828 3.239 0.590 -0.7586 -1.3260 -0.3248 38360TIP3 OH271653 9.482 8.422 10.665 1.0175 0.2729 0.1530 38360TIP3 H171654 9.454 8.513 10.677 0.8625 0.4641 -1.3495 38360TIP3 H271655 9.576 8.428 10.648 1.0679 0.1255 0.3858 38361TIP3 OH271656 1.592 1.122 3.207 -0.1131 0.6027 0.4278 38361TIP3 H171657 1.615 1.156 3.294 -0.8042 3.5044 -0.3904 38361TIP3 H271658 1.597 1.199 3.150 -0.1132 -1.1204 -2.0382 38362TIP3 OH271659 1.516 7.163 2.888 -0.2738 0.2185 0.0882 38362TIP3 H171660 1.557 7.187 2.805 0.8312 0.3298 0.6559 38362TIP3 H271661 1.507 7.245 2.936 1.8001 -0.1776 1.2618 38363TIP3 OH271662 11.516 6.312 1.127 -0.8040 0.2260 0.4464 38363TIP3 H171663 11.581 6.380 1.146 -1.8769 1.9677 -1.7631 38363TIP3 H271664 11.433 6.348 1.158 -1.4149 0.0297 -0.8991 38364TIP3 OH271665 10.200 1.763 5.303 -0.3578 0.0732 -0.6141 38364TIP3 H171666 10.147 1.842 5.305 1.0346 1.0439 -0.5423 38364TIP3 H271667 10.187 1.722 5.389 0.9905 1.6822 0.4151 38365TIP3 OH271668 8.683 11.185 1.863 0.3757 0.1076 0.1953 38365TIP3 H171669 8.622 11.256 1.846 -0.5491 -1.0528 -1.6124 38365TIP3 H271670 8.769 11.220 1.838 -0.2326 0.2278 -1.8356 38366TIP3 OH271671 6.540 4.181 0.564 -0.0351 -0.0378 0.3268 38366TIP3 H171672 6.616 4.144 0.609 -1.0684 -2.0178 0.5872 38366TIP3 H271673 6.513 4.254 0.618 -1.1080 -2.2067 2.9432 38367TIP3 OH271674 11.324 10.544 5.080 -0.2605 0.2147 0.3365 38367TIP3 H171675 11.338 10.561 4.987 -1.1205 -1.1424 -0.0717 38367TIP3 H271676 11.378 10.467 5.099 2.3516 2.2481 1.7612 38368TIP3 OH271677 5.763 9.100 0.806 0.0562 -0.2687 -0.4659 38368TIP3 H171678 5.707 9.055 0.743 -0.7464 -1.4501 1.0054 38368TIP3 H271679 5.708 9.168 0.843 0.6595 0.7052 -1.2956 38369TIP3 OH271680 9.007 8.203 12.278 0.0711 -0.3622 -0.5498 38369TIP3 H171681 8.969 8.167 12.198 0.3302 0.8778 -1.2478 38369TIP3 H271682 9.097 8.225 12.255 -0.0913 0.7512 -0.1640 38370TIP3 OH271683 3.257 1.469 2.109 -0.0036 -0.0342 0.6958 38370TIP3 H171684 3.309 1.388 2.106 0.4191 0.1895 1.6674 38370TIP3 H271685 3.218 1.475 2.022 0.0736 -1.2128 0.5580 38371TIP3 OH271686 5.933 4.836 4.521 0.1493 -0.4455 0.3945 38371TIP3 H171687 5.980 4.799 4.595 -0.5436 -0.3559 0.8848 38371TIP3 H271688 5.909 4.924 4.549 1.7158 0.3771 -0.7327 38372TIP3 OH271689 11.358 10.020 3.169 0.1568 0.1756 -0.0360 38372TIP3 H171690 11.437 10.036 3.118 1.1030 0.1994 1.3915 38372TIP3 H271691 11.286 10.043 3.110 1.1937 -0.1974 -1.4804 38373TIP3 OH271692 3.374 3.540 12.800 0.2504 -0.1175 -0.1330 38373TIP3 H171693 3.293 3.500 12.767 -0.1922 0.7575 -0.1618 38373TIP3 H271694 3.444 3.481 12.772 -0.2633 -0.2086 -1.3001 38374TIP3 OH271695 9.050 4.647 0.350 0.5635 0.3023 0.0051 38374TIP3 H171696 9.066 4.631 0.257 1.4160 -0.7301 0.3077 38374TIP3 H271697 9.008 4.733 0.353 0.0848 0.1400 -1.3658 38375TIP3 OH271698 10.785 0.827 3.093 -0.2009 0.0634 0.0400 38375TIP3 H171699 10.859 0.823 3.032 0.2459 0.9708 0.5004 38375TIP3 H271700 10.811 0.893 3.158 0.0247 -2.0001 2.1643 38376TIP3 OH271701 1.103 0.181 12.517 -0.4004 0.1364 -0.0547 38376TIP3 H171702 1.084 0.235 12.440 -0.4385 -0.3912 -0.4256 38376TIP3 H271703 1.066 0.096 12.495 -0.6019 0.0450 0.6466 38377TIP3 OH271704 10.980 0.224 4.051 -0.3398 0.5583 -0.2169 38377TIP3 H171705 10.968 0.317 4.069 -0.4156 0.6183 -0.5590 38377TIP3 H271706 11.074 0.211 4.049 -0.3012 0.2416 1.7209 38378TIP3 OH271707 0.534 9.676 1.351 -0.6511 -0.1472 -0.2436 38378TIP3 H171708 0.583 9.621 1.289 0.4877 0.6318 -0.0603 38378TIP3 H271709 0.463 9.714 1.299 0.1351 0.2932 -1.0113 38379TIP3 OH271710 11.202 6.103 2.492 -0.2713 -0.4099 0.4017 38379TIP3 H171711 11.216 6.151 2.573 -0.4999 -0.7988 0.6703 38379TIP3 H271712 11.174 6.170 2.429 -0.2690 -0.1400 0.6877 38380TIP3 OH271713 1.596 6.065 4.097 0.4396 -0.4928 0.0769 38380TIP3 H171714 1.583 6.159 4.086 -1.6118 -0.9432 -2.0285 38380TIP3 H271715 1.648 6.039 4.021 -0.2338 -1.2520 -0.1363 38381TIP3 OH271716 10.636 5.701 3.856 0.0358 -0.3396 -0.0552 38381TIP3 H171717 10.662 5.679 3.946 -1.3388 -1.8981 0.0058 38381TIP3 H271718 10.617 5.617 3.816 0.4909 0.3501 -1.8007 38382TIP3 OH271719 2.706 7.303 11.471 -1.0026 -0.2785 -0.2973 38382TIP3 H171720 2.799 7.321 11.459 -0.5367 -1.1980 1.5679 38382TIP3 H271721 2.662 7.359 11.407 0.7089 1.9513 0.3543 38383TIP3 OH271722 0.635 9.787 2.034 -0.1434 -0.8549 -0.2451 38383TIP3 H171723 0.600 9.708 2.076 -0.4684 -0.7833 -0.3813 38383TIP3 H271724 0.605 9.858 2.090 -2.9630 -0.4766 -2.0345 38384TIP3 OH271725 6.839 6.497 3.877 -0.3373 0.3364 -0.6211 38384TIP3 H171726 6.899 6.571 3.878 0.6362 -0.4287 -0.1489 38384TIP3 H271727 6.896 6.420 3.875 -1.1082 -0.5572 3.0403 38385TIP3 OH271728 11.531 11.278 0.002 0.2461 0.1560 -0.7189 38385TIP3 H171729 11.560 11.275 0.093 0.6868 -3.0796 -0.8575 38385TIP3 H271730 11.444 11.319 0.005 1.3963 2.7676 0.6855 38386TIP3 OH271731 8.023 3.841 12.766 0.3795 0.0120 1.1358 38386TIP3 H171732 8.053 3.755 12.796 1.6410 -0.2933 -0.7772 38386TIP3 H271733 8.079 3.860 12.690 -0.7449 1.9362 0.7311 38387TIP3 OH271734 2.430 8.502 0.911 0.0208 -0.4842 -0.5067 38387TIP3 H171735 2.391 8.588 0.899 0.1737 -0.1141 1.3171 38387TIP3 H271736 2.355 8.444 0.928 0.0659 -0.1984 0.7792 38388TIP3 OH271737 0.180 0.806 13.163 -0.5612 0.0153 -0.4317 38388TIP3 H171738 0.180 0.772 13.253 2.4042 2.0491 0.4788 38388TIP3 H271739 0.242 0.750 13.116 -0.3938 0.3290 -0.5871 38389TIP3 OH271740 6.619 6.216 1.401 -0.1166 0.0840 0.1529 38389TIP3 H171741 6.533 6.258 1.403 -0.2300 -0.0640 -0.9422 38389TIP3 H271742 6.632 6.192 1.309 0.2378 -1.6669 0.6327 38390TIP3 OH271743 2.168 4.487 13.528 -0.1763 -0.4432 -0.5065 38390TIP3 H171744 2.144 4.397 13.552 0.1858 -0.5969 -0.7063 38390TIP3 H271745 2.200 4.479 13.438 -1.9797 0.1922 -1.2513 38391TIP3 OH271746 8.243 5.960 12.938 0.2657 -0.2969 -0.4093 38391TIP3 H171747 8.291 5.880 12.959 0.9065 0.0947 -0.3269 38391TIP3 H271748 8.166 5.931 12.890 -1.2678 -1.2519 2.4036 38392TIP3 OH271749 8.823 0.158 3.542 -0.4898 0.0792 0.0150 38392TIP3 H171750 8.747 0.150 3.485 -1.2209 -0.0697 0.9884 38392TIP3 H271751 8.834 0.071 3.579 0.1870 0.0922 -0.1470 38393TIP3 OH271752 2.287 1.413 4.575 -0.2789 0.5424 -0.3702 38393TIP3 H171753 2.377 1.409 4.609 -0.5416 1.0644 0.4239 38393TIP3 H271754 2.240 1.465 4.640 -1.4779 -0.8706 -0.0775 38394TIP3 OH271755 0.455 3.592 2.624 -0.1558 0.3022 -0.3490 38394TIP3 H171756 0.424 3.517 2.573 -0.6553 1.1149 -1.2688 38394TIP3 H271757 0.437 3.668 2.569 -1.3716 1.3003 1.3227 38395TIP3 OH271758 9.278 2.365 5.438 1.0479 -0.4601 0.1210 38395TIP3 H171759 9.235 2.299 5.383 0.3164 1.0274 -1.1476 38395TIP3 H271760 9.351 2.318 5.479 0.2302 -2.1863 -0.3200 38396TIP3 OH271761 9.959 4.408 0.899 -0.0642 -0.0243 -0.1519 38396TIP3 H171762 9.882 4.398 0.842 -0.5430 -1.4097 0.6897 38396TIP3 H271763 10.034 4.387 0.842 -0.6145 -2.6754 -0.0443 38397TIP3 OH271764 7.212 5.534 13.437 -0.0516 0.3162 -0.4749 38397TIP3 H171765 7.190 5.620 13.472 -0.6805 0.4328 -1.1515 38397TIP3 H271766 7.130 5.485 13.440 0.6216 -0.8049 1.3903 38398TIP3 OH271767 3.216 2.510 12.106 -0.2000 0.0536 0.6872 38398TIP3 H171768 3.249 2.420 12.097 1.2928 0.6660 -0.2674 38398TIP3 H271769 3.294 2.564 12.118 -0.6369 1.7101 -2.8177 38399TIP3 OH271770 0.918 0.857 10.650 -0.1134 -0.0444 0.1093 38399TIP3 H171771 1.008 0.887 10.644 0.5221 -1.7256 0.7806 38399TIP3 H271772 0.866 0.937 10.644 1.4155 0.9666 -0.1428 38400TIP3 OH271773 0.153 5.666 13.555 -0.1146 0.2439 -0.5701 38400TIP3 H171774 0.098 5.717 13.615 -0.1081 -0.8645 0.4067 38400TIP3 H271775 0.239 5.708 13.560 0.4067 -0.9751 1.7261 38401TIP3 OH271776 0.199 0.489 3.145 0.1048 0.2123 0.2060 38401TIP3 H171777 0.269 0.425 3.139 1.6843 1.8801 0.1085 38401TIP3 H271778 0.205 0.522 3.235 0.7018 1.6902 -0.3473 38402TIP3 OH271779 7.057 11.055 11.283 0.6543 0.5611 0.2387 38402TIP3 H171780 7.095 11.123 11.338 -0.8653 0.7947 1.0623 38402TIP3 H271781 7.111 10.977 11.300 0.4532 0.7254 1.7953 38403TIP3 OH271782 0.387 7.949 2.890 0.1938 -0.2588 -0.2940 38403TIP3 H171783 0.430 7.927 2.972 -1.0604 1.4381 0.8976 38403TIP3 H271784 0.457 7.981 2.834 0.7060 1.4573 1.2191 38404TIP3 OH271785 6.300 2.252 3.366 -0.5324 0.0334 -0.5978 38404TIP3 H171786 6.233 2.234 3.300 -0.4296 0.4450 -0.8201 38404TIP3 H271787 6.345 2.169 3.378 -1.4560 -0.4093 -0.0098 38405TIP3 OH271788 0.694 4.791 4.622 -0.6467 -0.1714 0.5698 38405TIP3 H171789 0.698 4.761 4.713 0.3220 0.4231 0.7361 38405TIP3 H271790 0.663 4.882 4.628 -1.1457 -0.3155 0.2545 38406TIP3 OH271791 3.496 10.772 2.363 0.1861 -0.4136 -0.1028 38406TIP3 H171792 3.542 10.856 2.361 1.9816 -1.3496 -0.2660 38406TIP3 H271793 3.443 10.776 2.443 -0.9613 1.4249 -0.8699 38407TIP3 OH271794 2.408 3.026 1.234 -0.0398 0.2049 0.0906 38407TIP3 H171795 2.452 3.082 1.297 -0.2131 0.1858 0.2287 38407TIP3 H271796 2.369 2.957 1.286 -0.8200 0.5989 0.0471 38408TIP3 OH271797 2.359 0.935 1.183 -0.4109 -0.0974 -0.4095 38408TIP3 H171798 2.332 1.014 1.136 -0.4051 -0.9355 -1.9114 38408TIP3 H271799 2.453 0.931 1.170 -0.5846 -1.0675 -1.5843 38409TIP3 OH271800 10.168 3.559 4.285 0.3229 0.6320 0.1310 38409TIP3 H171801 10.237 3.590 4.226 -0.0109 0.7614 -0.1954 38409TIP3 H271802 10.140 3.638 4.331 0.8338 0.4686 0.7292 38410TIP3 OH271803 10.024 7.273 11.759 0.1065 -0.0818 0.1366 38410TIP3 H171804 10.114 7.283 11.729 0.0410 0.5350 0.1284 38410TIP3 H271805 9.995 7.189 11.724 0.4988 -0.0226 -0.3270 38411TIP3 OH271806 10.860 6.720 13.266 0.7045 0.7359 -0.3148 38411TIP3 H171807 10.784 6.707 13.323 1.1591 -0.4326 0.0567 38411TIP3 H271808 10.868 6.637 13.218 -0.1839 1.9530 -2.7810 38412TIP3 OH271809 3.426 9.364 1.004 0.7652 -0.0777 -0.0511 38412TIP3 H171810 3.498 9.405 0.955 1.5347 -2.1347 -0.7453 38412TIP3 H271811 3.467 9.336 1.086 -0.6012 3.7290 2.2012 38413TIP3 OH271812 6.894 7.839 1.106 -0.1168 0.5925 -0.3749 38413TIP3 H171813 6.979 7.794 1.100 -0.7095 -0.3760 -2.0881 38413TIP3 H271814 6.871 7.858 1.015 -1.3875 1.5644 0.1261 38414TIP3 OH271815 0.162 1.765 4.395 -0.2064 0.2453 -0.0775 38414TIP3 H171816 0.197 1.709 4.325 1.6236 0.4868 0.5863 38414TIP3 H271817 0.112 1.833 4.348 2.2096 1.2881 -1.3433 38415TIP3 OH271818 10.722 4.447 2.640 -0.3945 0.2431 -0.8461 38415TIP3 H171819 10.664 4.513 2.677 0.7831 0.6227 0.3934 38415TIP3 H271820 10.692 4.364 2.677 -0.6322 0.3391 -0.8247 38416TIP3 OH271821 10.386 9.948 3.689 -0.8665 -0.0300 -0.9815 38416TIP3 H171822 10.437 9.867 3.680 -2.3955 -1.2234 0.4757 38416TIP3 H271823 10.347 9.961 3.603 1.7767 0.9276 -2.1586 38417TIP3 OH271824 2.647 3.703 4.808 -0.2674 -0.1569 -0.2343 38417TIP3 H171825 2.565 3.745 4.783 -0.1668 0.0798 -0.1746 38417TIP3 H271826 2.676 3.751 4.885 -0.6781 -1.0194 0.4781 38418TIP3 OH271827 8.140 2.891 4.700 0.1550 -0.0427 -0.3107 38418TIP3 H171828 8.175 2.981 4.699 -1.1563 0.4805 -0.6036 38418TIP3 H271829 8.215 2.837 4.725 0.4536 1.3859 2.3204 38419TIP3 OH271830 8.601 1.144 10.378 -0.1255 0.8633 -0.5117 38419TIP3 H171831 8.529 1.092 10.343 0.4487 -1.3698 1.3537 38419TIP3 H271832 8.581 1.152 10.472 1.8099 0.5469 -0.0296 38420TIP3 OH271833 2.269 0.495 4.669 -0.3782 0.2372 0.4608 38420TIP3 H171834 2.201 0.441 4.629 0.2296 0.1229 -0.4713 38420TIP3 H271835 2.223 0.554 4.728 -1.0657 -1.3114 1.5428 38421TIP3 OH271836 2.884 10.649 1.539 -0.3430 0.2034 0.4114 38421TIP3 H171837 2.858 10.687 1.623 -0.3724 -0.4089 0.6858 38421TIP3 H271838 2.839 10.564 1.536 0.6884 -0.3657 0.3703 38422TIP3 OH271839 0.530 1.000 0.010 0.0605 -0.0478 0.0007 38422TIP3 H171840 0.601 1.019 -0.051 -1.4422 0.5810 -1.6536 38422TIP3 H271841 0.564 0.931 0.066 1.3877 -0.9551 -1.8253 38423TIP3 OH271842 1.283 8.720 11.616 0.0972 0.2179 0.1250 38423TIP3 H171843 1.230 8.674 11.550 2.3752 -2.1080 -0.2358 38423TIP3 H271844 1.253 8.811 11.611 -2.1741 -0.5139 -1.6824 38424TIP3 OH271845 9.100 11.469 3.256 -0.2852 -0.0377 0.0248 38424TIP3 H171846 9.101 11.416 3.336 -0.6053 1.7181 1.2617 38424TIP3 H271847 9.189 11.465 3.223 -0.1347 -0.7380 0.5003 38425TIP3 OH271848 2.170 10.853 3.850 -0.1568 -0.2517 -0.3224 38425TIP3 H171849 2.121 10.915 3.904 0.9141 0.5005 -0.1739 38425TIP3 H271850 2.245 10.903 3.818 -0.8069 -0.6382 -2.6116 38426TIP3 OH271851 2.577 0.791 2.870 0.0546 -0.5197 0.8654 38426TIP3 H171852 2.604 0.850 2.941 2.2231 0.4271 -0.6369 38426TIP3 H271853 2.628 0.711 2.885 -1.8040 -1.5654 2.0620 38427TIP3 OH271854 9.517 10.129 3.842 0.3177 0.0635 0.1262 38427TIP3 H171855 9.551 10.160 3.758 2.7064 1.8493 1.6320 38427TIP3 H271856 9.580 10.061 3.869 -0.9635 -1.1770 0.0772 38428TIP3 OH271857 7.795 6.755 10.565 0.2980 0.1356 0.1651 38428TIP3 H171858 7.860 6.821 10.589 -0.7529 0.5824 1.8926 38428TIP3 H271859 7.743 6.797 10.496 0.7165 0.4496 0.0344 38429TIP3 OH271860 9.705 4.548 3.374 0.3907 -0.5566 -0.0492 38429TIP3 H171861 9.612 4.528 3.366 0.0942 1.2675 -1.9726 38429TIP3 H271862 9.748 4.462 3.364 -1.0046 -1.1106 -2.0132 38430TIP3 OH271863 0.379 4.138 3.881 0.1870 0.2136 0.9402 38430TIP3 H171864 0.324 4.190 3.822 1.3185 0.9342 0.4851 38430TIP3 H271865 0.367 4.179 3.967 0.3940 0.6867 0.7482 38431TIP3 OH271866 6.011 0.460 10.496 -0.2250 0.4078 -0.2769 38431TIP3 H171867 5.982 0.544 10.530 0.6807 0.7481 -0.2983 38431TIP3 H271868 6.094 0.443 10.543 -0.7546 -0.8180 0.2711 38432TIP3 OH271869 5.110 1.200 2.969 -0.3970 -0.2187 -0.5400 38432TIP3 H171870 5.137 1.200 2.877 0.0195 1.5195 -0.4341 38432TIP3 H271871 5.021 1.236 2.968 0.2997 1.6062 -0.1062 38433TIP3 OH271872 0.206 8.052 2.550 -0.3589 0.3450 -0.0849 38433TIP3 H171873 0.296 8.084 2.553 -0.1393 -0.3221 0.8230 38433TIP3 H271874 0.209 7.977 2.491 -0.3313 0.3496 -0.0895 38434TIP3 OH271875 1.177 4.868 4.128 0.6450 -0.2357 0.3817 38434TIP3 H171876 1.087 4.836 4.123 0.3199 0.3686 1.9090 38434TIP3 H271877 1.169 4.958 4.162 1.7232 0.4660 -1.0960 38435TIP3 OH271878 2.193 1.239 4.177 -0.1288 0.4525 -0.4345 38435TIP3 H171879 2.163 1.329 4.186 -0.0851 0.7783 -2.8942 38435TIP3 H271880 2.278 1.246 4.134 -0.1987 -0.7601 -0.8112 38436TIP3 OH271881 10.443 3.970 3.989 -0.0220 -0.1047 -0.0367 38436TIP3 H171882 10.389 4.008 3.920 -0.1317 0.1090 0.1645 38436TIP3 H271883 10.508 4.038 4.009 -1.1421 0.6174 1.3773 38437TIP3 OH271884 9.926 7.505 2.109 -0.1210 0.4748 0.0964 38437TIP3 H171885 9.856 7.545 2.056 0.2507 1.6111 0.4352 38437TIP3 H271886 9.997 7.490 2.046 -0.4534 -0.1773 -0.1383 38438TIP3 OH271887 10.071 4.585 2.514 0.0384 -0.2380 0.0442 38438TIP3 H171888 10.107 4.665 2.475 -0.4596 0.7914 1.6071 38438TIP3 H271889 9.998 4.562 2.457 -0.4152 0.9930 0.0943 38439TIP3 OH271890 6.331 1.812 2.989 0.5444 -0.6922 -0.0639 38439TIP3 H171891 6.424 1.821 2.970 0.5071 -0.9728 -0.3949 38439TIP3 H271892 6.291 1.891 2.955 0.6750 -0.5261 0.1679 38440TIP3 OH271893 5.258 3.922 3.355 -0.7155 0.9845 -0.5141 38440TIP3 H171894 5.210 3.975 3.291 -0.9374 -0.5890 -1.6967 38440TIP3 H271895 5.338 3.973 3.372 -0.6219 1.4254 -2.0843 38441TIP3 OH271896 11.384 9.242 2.772 -0.1069 -0.2518 0.6250 38441TIP3 H171897 11.427 9.172 2.822 1.3597 1.1841 1.5119 38441TIP3 H271898 11.400 9.220 2.681 4.0989 0.9363 0.8652 38442TIP3 OH271899 1.312 3.139 4.653 -0.0374 0.1437 0.7544 38442TIP3 H171900 1.310 3.217 4.708 -0.6230 0.6470 0.0265 38442TIP3 H271901 1.392 3.093 4.679 -0.4146 0.2588 2.1762 38443TIP3 OH271902 3.580 2.146 13.218 0.4486 -0.2066 -0.3270 38443TIP3 H171903 3.549 2.230 13.250 0.7766 0.4514 -1.6393 38443TIP3 H271904 3.524 2.128 13.142 -0.2264 -1.6319 0.4827 38444TIP3 OH271905 10.881 7.992 4.317 -0.0549 0.7028 0.2850 38444TIP3 H171906 10.791 7.988 4.349 -0.1954 -3.6081 -0.0099 38444TIP3 H271907 10.934 7.964 4.391 0.8210 1.1433 -0.1573 38445TIP3 OH271908 6.397 1.218 2.806 -0.3252 -0.1472 -0.7602 38445TIP3 H171909 6.312 1.225 2.850 0.5388 -0.2607 1.0218 38445TIP3 H271910 6.438 1.303 2.820 -0.0226 -0.1835 -1.3881 38446TIP3 OH271911 11.178 1.448 11.390 0.4842 0.1404 -0.4802 38446TIP3 H171912 11.268 1.417 11.401 0.9190 1.5139 -0.0480 38446TIP3 H271913 11.131 1.409 11.464 0.2118 -2.2433 -1.8006 38447TIP3 OH271914 3.917 4.961 4.165 0.0930 -0.2482 -0.7674 38447TIP3 H171915 3.861 4.964 4.243 -1.0827 -0.2764 -1.5981 38447TIP3 H271916 3.997 5.007 4.192 -0.4223 0.0393 0.3477 38448TIP3 OH271917 2.937 2.114 1.996 -0.5320 -0.6433 -0.6532 38448TIP3 H171918 2.908 2.088 1.908 -1.6659 -0.4862 -0.3352 38448TIP3 H271919 2.878 2.186 2.019 1.2448 0.8958 -0.7092 38449TIP3 OH271920 9.220 2.609 2.012 0.8629 -0.2504 -0.4225 38449TIP3 H171921 9.153 2.669 2.045 1.7904 0.1472 0.8545 38449TIP3 H271922 9.182 2.570 1.934 -0.1564 1.2887 -0.7411 38450TIP3 OH271923 10.265 6.716 3.635 -0.6164 -0.4099 -0.1195 38450TIP3 H171924 10.201 6.784 3.613 -0.1160 -0.3822 -1.6263 38450TIP3 H271925 10.240 6.641 3.580 0.1691 -0.6645 -0.1393 38451TIP3 OH271926 8.772 5.090 4.239 -0.3843 0.7720 0.2831 38451TIP3 H171927 8.751 5.041 4.319 -0.7205 -0.1983 -0.3776 38451TIP3 H271928 8.836 5.156 4.267 0.9009 -0.7179 1.0335 38452TIP3 OH271929 10.143 5.517 12.294 -0.4558 -0.0253 -0.3154 38452TIP3 H171930 10.222 5.468 12.272 -1.4330 -1.4560 -0.7627 38452TIP3 H271931 10.121 5.564 12.213 0.3745 1.0465 0.0575 38453TIP3 OH271932 9.389 10.586 0.588 -0.0702 -0.6182 0.1356 38453TIP3 H171933 9.299 10.561 0.609 0.3088 -2.6944 -0.4663 38453TIP3 H271934 9.401 10.558 0.497 1.3068 -0.7480 0.3370 38454TIP3 OH271935 1.853 8.972 2.995 -0.1385 0.9018 0.5688 38454TIP3 H171936 1.927 9.025 2.966 -1.5112 3.0837 0.8066 38454TIP3 H271937 1.781 8.997 2.936 0.1179 -4.2277 -2.5085 38455TIP3 OH271938 11.559 8.498 0.998 0.0873 -0.1257 -0.1309 38455TIP3 H171939 11.558 8.593 0.991 -1.0702 0.0122 1.3003 38455TIP3 H271940 11.643 8.477 1.040 -0.2313 0.3950 0.7895 38456TIP3 OH271941 1.592 7.463 5.135 -0.4924 -0.2230 -0.1258 38456TIP3 H171942 1.523 7.495 5.078 -0.0042 -1.3737 -1.4042 38456TIP3 H271943 1.550 7.455 5.221 -1.7101 -0.1280 -0.6935 38457TIP3 OH271944 10.432 5.521 10.591 0.9664 0.3546 -0.6160 38457TIP3 H171945 10.440 5.472 10.509 0.3503 -1.1253 0.1860 38457TIP3 H271946 10.352 5.572 10.580 1.9186 1.7002 -1.6837 38458TIP3 OH271947 6.432 5.283 4.326 -0.0193 -0.6601 0.7166 38458TIP3 H171948 6.495 5.216 4.353 1.1710 -0.4612 -1.3556 38458TIP3 H271949 6.449 5.295 4.233 -2.5133 0.1059 0.2924 38459TIP3 OH271950 1.375 1.393 3.374 -0.0053 0.0860 -0.2887 38459TIP3 H171951 1.362 1.373 3.467 0.4861 0.6510 -0.0935 38459TIP3 H271952 1.381 1.488 3.371 -2.1289 0.2383 -1.1799 38460TIP3 OH271953 5.765 4.662 10.664 -0.5945 0.1786 -0.0046 38460TIP3 H171954 5.748 4.624 10.750 -1.9189 -0.1476 -0.3995 38460TIP3 H271955 5.840 4.613 10.630 -1.5238 -1.3012 -0.0015 38461TIP3 OH271956 4.646 5.129 3.181 0.7157 0.7441 -0.2754 38461TIP3 H171957 4.572 5.173 3.222 -1.7138 -1.7934 -1.6075 38461TIP3 H271958 4.719 5.190 3.191 -0.8059 2.2102 3.5453 38462TIP3 OH271959 9.549 4.270 1.031 0.3891 0.4066 -0.1542 38462TIP3 H171960 9.488 4.312 0.970 -0.2975 0.1285 0.3162 38462TIP3 H271961 9.546 4.324 1.110 -0.4532 -0.4450 0.4306 38463TIP3 OH271962 1.956 5.619 1.955 -0.4409 -0.6023 -0.1676 38463TIP3 H171963 1.911 5.625 1.871 -0.5105 0.6673 -0.0541 38463TIP3 H271964 1.994 5.531 1.955 -0.9241 -0.8298 -1.2754 38464TIP3 OH271965 6.252 3.852 2.935 0.2219 -0.0576 -0.8601 38464TIP3 H171966 6.347 3.863 2.933 0.1578 0.6806 -0.3845 38464TIP3 H271967 6.218 3.931 2.894 -0.2084 0.1403 -0.1407 38465TIP3 OH271968 3.438 1.237 0.720 0.2547 -0.0578 0.1552 38465TIP3 H171969 3.424 1.258 0.812 -0.4335 -0.3334 0.1224 38465TIP3 H271970 3.358 1.267 0.677 0.8981 0.7824 -0.4734 38466TIP3 OH271971 8.677 7.010 2.395 0.2741 0.9868 -0.1253 38466TIP3 H171972 8.632 7.094 2.387 1.3023 1.4876 -0.8181 38466TIP3 H271973 8.761 7.030 2.435 1.1617 0.5356 -1.6708 38467TIP3 OH271974 0.639 7.096 2.994 0.3802 -0.0787 0.4001 38467TIP3 H171975 0.639 7.012 3.039 -0.8085 -0.9964 -1.2019 38467TIP3 H271976 0.729 7.106 2.962 0.5075 -0.7906 0.5263 38468TIP3 OH271977 10.269 9.146 3.220 -0.7381 -0.3490 0.3182 38468TIP3 H171978 10.275 9.227 3.169 2.1483 -0.1769 0.7766 38468TIP3 H271979 10.210 9.090 3.170 -2.4482 1.8068 -0.2639 38469TIP3 OH271980 5.401 2.529 1.783 0.1749 0.7153 0.5408 38469TIP3 H171981 5.475 2.486 1.827 1.7532 0.0145 -2.5165 38469TIP3 H271982 5.427 2.533 1.691 -2.9837 1.8794 -0.4293 38470TIP3 OH271983 10.538 0.156 1.758 0.5078 0.4850 -0.3432 38470TIP3 H171984 10.623 0.132 1.794 -0.5948 -2.0334 0.7669 38470TIP3 H271985 10.543 0.252 1.750 2.7284 0.6380 1.5125 38471TIP3 OH271986 2.797 7.714 10.487 -0.2825 0.2468 -0.0628 38471TIP3 H171987 2.815 7.765 10.566 -0.7380 1.8139 -0.9515 38471TIP3 H271988 2.767 7.777 10.423 1.6885 -0.7148 -2.0571 38472TIP3 OH271989 0.667 3.637 9.951 0.6896 -0.1546 0.1104 38472TIP3 H171990 0.740 3.625 10.012 1.0679 1.0217 -0.0896 38472TIP3 H271991 0.676 3.565 9.889 -0.6800 -2.4296 2.3179 38473TIP3 OH271992 3.515 7.872 2.583 0.1308 0.1803 -0.2322 38473TIP3 H171993 3.537 7.782 2.606 -1.3336 -0.0692 0.3430 38473TIP3 H271994 3.593 7.906 2.540 0.8235 -1.2602 -0.1747 38474TIP3 OH271995 3.204 1.388 1.761 0.0222 -0.0240 -0.2951 38474TIP3 H171996 3.258 1.403 1.683 1.5974 -1.5675 0.4260 38474TIP3 H271997 3.240 1.308 1.800 -0.9033 0.5394 1.8681 38475TIP3 OH271998 6.427 1.367 3.549 -0.3919 0.4575 0.2344 38475TIP3 H171999 6.439 1.383 3.455 0.0756 -0.1762 0.1792 38475TIP3 H272000 6.505 1.317 3.575 -1.0825 -0.3963 0.7086 38476TIP3 OH272001 10.392 8.948 2.154 0.4377 -0.1949 0.3446 38476TIP3 H172002 10.487 8.949 2.142 0.3816 0.4190 -0.0878 38476TIP3 H272003 10.358 8.912 2.072 0.2397 0.7084 0.0213 38477TIP3 OH272004 1.938 3.753 4.464 -0.0431 -0.3042 -0.1574 38477TIP3 H172005 2.004 3.822 4.468 0.5493 -0.9227 1.8564 38477TIP3 H272006 1.927 3.724 4.555 -1.9747 -1.2784 -0.6385 38478TIP3 OH272007 5.094 3.507 3.390 0.2727 -0.1639 0.2601 38478TIP3 H172008 5.017 3.521 3.334 -1.7818 -0.8483 2.7222 38478TIP3 H272009 5.166 3.548 3.342 -1.0907 -1.5384 -3.3106 38479TIP3 OH272010 9.373 3.931 4.467 0.2428 -0.0038 0.0330 38479TIP3 H172011 9.461 3.892 4.470 -0.2993 -1.2326 2.2705 38479TIP3 H272012 9.381 4.011 4.520 -0.1718 -0.6543 1.1216 38480TIP3 OH272013 0.982 3.695 4.822 -0.1594 -0.5908 0.3850 38480TIP3 H172014 1.067 3.651 4.827 0.2151 0.1958 1.2885 38480TIP3 H272015 0.970 3.713 4.729 1.1533 0.2014 0.3434 38481TIP3 OH272016 4.533 8.266 3.105 -0.4923 0.4503 -0.4811 38481TIP3 H172017 4.612 8.295 3.060 -0.3647 -1.3132 -1.4829 38481TIP3 H272018 4.529 8.172 3.088 -3.1449 0.5853 -0.9998 38482TIP3 OH272019 4.443 4.938 13.356 0.2595 -0.0175 0.6785 38482TIP3 H172020 4.498 5.014 13.334 0.0184 0.4053 1.4948 38482TIP3 H272021 4.411 4.957 13.445 -0.6250 -0.5989 0.4908 38483TIP3 OH272022 7.282 1.881 9.472 -0.0349 0.0312 0.4277 38483TIP3 H172023 7.330 1.896 9.554 0.0749 1.0171 0.1959 38483TIP3 H272024 7.341 1.911 9.404 -0.8589 0.9945 0.1181 38484TIP3 OH272025 6.242 10.134 0.955 0.7783 0.3591 0.1920 38484TIP3 H172026 6.314 10.179 0.911 0.0480 2.1043 0.6745 38484TIP3 H272027 6.171 10.199 0.957 -0.0453 -0.5275 1.6998 38485TIP3 OH272028 9.669 10.377 3.050 -0.5493 0.0865 0.2253 38485TIP3 H172029 9.688 10.464 3.013 -2.8801 0.5057 -0.1299 38485TIP3 H272030 9.611 10.336 2.986 1.1522 -2.1078 0.0041 38486TIP3 OH272031 0.661 5.549 2.218 0.4305 -0.5105 -0.1597 38486TIP3 H172032 0.630 5.582 2.303 -0.4569 -0.2047 -0.5916 38486TIP3 H272033 0.601 5.478 2.197 -0.4280 0.5053 -1.3102 38487TIP3 OH272034 11.295 1.536 3.655 0.4086 0.6507 -0.0475 38487TIP3 H172035 11.344 1.460 3.624 -0.8363 0.8533 -2.7881 38487TIP3 H272036 11.236 1.501 3.721 1.0429 -0.4069 -0.0161 38488TIP3 OH272037 5.052 3.410 13.264 -0.7301 -0.2172 -0.2551 38488TIP3 H172038 5.064 3.431 13.171 -0.4608 0.9339 0.0281 38488TIP3 H272039 4.958 3.422 13.279 -0.8100 -0.6169 -0.4271 38489TIP3 OH272040 6.064 2.471 2.612 -0.3678 0.0768 0.0475 38489TIP3 H172041 6.093 2.526 2.539 -1.5764 1.0514 0.2714 38489TIP3 H272042 5.994 2.417 2.575 -2.2308 1.8093 0.8231 38490TIP3 OH272043 10.634 3.795 13.059 0.3312 0.3842 -0.1714 38490TIP3 H172044 10.648 3.779 12.966 1.0946 1.6269 -0.2809 38490TIP3 H272045 10.547 3.835 13.064 -0.0987 -0.5118 -0.2407 38491TIP3 OH272046 5.844 9.822 3.095 0.5799 0.1665 -0.2973 38491TIP3 H172047 5.767 9.869 3.061 -0.0044 -0.8236 -0.3955 38491TIP3 H272048 5.859 9.752 3.031 0.7447 -0.4528 0.4063 38492TIP3 OH272049 0.151 11.113 1.623 -0.5832 0.2893 0.0395 38492TIP3 H172050 0.148 11.208 1.627 0.4028 0.3962 -1.1372 38492TIP3 H272051 0.216 11.088 1.688 0.0435 0.5228 -0.4822 38493TIP3 OH272052 10.117 2.150 2.573 -1.2908 0.1539 -0.2525 38493TIP3 H172053 10.131 2.244 2.556 -0.9574 0.0990 -0.2869 38493TIP3 H272054 10.205 2.113 2.573 -1.5147 -0.4301 -1.7636 38494TIP3 OH272055 5.470 2.357 3.248 0.2026 0.3111 0.0891 38494TIP3 H172056 5.396 2.416 3.234 -1.4141 -1.3908 1.0824 38494TIP3 H272057 5.504 2.339 3.161 -1.3892 0.1129 -0.5166 38495TIP3 OH272058 3.817 10.251 1.711 -0.0472 0.5134 -0.0232 38495TIP3 H172059 3.824 10.168 1.663 -0.0644 -0.7043 1.9808 38495TIP3 H272060 3.724 10.258 1.732 0.3367 -0.5044 2.3081 38496TIP3 OH272061 6.186 3.324 3.165 0.0961 0.0232 0.1522 38496TIP3 H172062 6.151 3.412 3.181 2.3383 0.8395 0.9781 38496TIP3 H272063 6.137 3.268 3.225 -0.6607 0.8673 0.3498 38497TIP3 OH272064 4.366 10.337 12.814 0.8365 -0.1203 -0.3939 38497TIP3 H172065 4.322 10.396 12.753 3.3642 0.4931 -1.7392 38497TIP3 H272066 4.384 10.259 12.763 -2.0035 -2.0455 1.2308 38498TIP3 OH272067 4.694 5.282 9.731 0.1488 0.3551 0.1131 38498TIP3 H172068 4.728 5.271 9.642 -1.5795 0.6365 -0.6304 38498TIP3 H272069 4.642 5.203 9.747 -0.0423 0.5799 0.6402 38499TIP3 OH272070 4.748 3.406 13.360 -0.4395 0.2768 0.0850 38499TIP3 H172071 4.684 3.441 13.298 0.0623 2.8879 0.9134 38499TIP3 H272072 4.694 3.373 13.433 -0.9177 1.0082 0.0755 38500TIP3 OH272073 3.264 8.471 10.579 -0.3416 0.5699 0.1630 38500TIP3 H172074 3.283 8.550 10.630 1.8106 -0.3254 0.8902 38500TIP3 H272075 3.170 8.475 10.561 -0.5279 2.6005 1.3229 38501TIP3 OH272076 4.868 4.108 13.314 0.1806 0.0162 -0.1793 38501TIP3 H172077 4.955 4.120 13.276 -0.2324 -0.5992 -1.3900 38501TIP3 H272078 4.809 4.145 13.248 -0.5417 -0.7760 0.0077 38502TIP3 OH272079 3.773 4.518 2.233 -0.6458 -0.1421 -0.0431 38502TIP3 H172080 3.726 4.601 2.242 0.0319 0.4805 -1.8943 38502TIP3 H272081 3.848 4.539 2.178 1.2096 -1.3582 1.8590 38503TIP3 OH272082 1.875 2.223 3.324 0.2315 0.2041 -0.2376 38503TIP3 H172083 1.835 2.232 3.237 -0.0365 -0.0768 -0.1441 38503TIP3 H272084 1.926 2.303 3.334 -0.4880 0.6842 -0.2710 38504TIP3 OH272085 8.922 1.355 1.663 0.3808 -0.5566 -0.0253 38504TIP3 H172086 8.937 1.396 1.749 0.1270 0.8657 -0.6225 38504TIP3 H272087 8.927 1.261 1.680 0.3774 -0.3070 1.5364 38505TIP3 OH272088 6.477 1.417 10.488 -0.4001 0.4025 0.3061 38505TIP3 H172089 6.483 1.424 10.584 -1.5779 -0.6450 0.4852 38505TIP3 H272090 6.539 1.348 10.465 -2.1592 -1.4018 0.6887 38506TIP3 OH272091 6.931 10.245 2.622 -0.5508 -0.1474 0.1030 38506TIP3 H172092 6.994 10.308 2.588 -1.0350 1.1444 1.4557 38506TIP3 H272093 6.847 10.274 2.588 -0.4200 -2.5192 -2.6254 38507TIP3 OH272094 11.300 6.180 11.757 -0.3199 -0.7040 -0.0322 38507TIP3 H172095 11.301 6.105 11.697 0.2785 -1.3484 0.7657 38507TIP3 H272096 11.258 6.147 11.836 1.2327 -0.6444 0.8579 38508TIP3 OH272097 11.101 5.363 13.434 -0.0287 -1.0056 -0.1300 38508TIP3 H172098 11.062 5.351 13.348 0.2370 -1.6075 -0.1734 38508TIP3 H272099 11.186 5.319 13.428 0.5204 -0.0069 0.0652 38509TIP3 OH272100 9.409 8.493 4.057 -0.0916 -0.2402 -0.2334 38509TIP3 H172101 9.450 8.499 4.143 0.1516 -0.1534 -0.3523 38509TIP3 H272102 9.411 8.400 4.035 -1.9629 -0.5342 0.7103 38510TIP3 OH272103 6.406 8.519 12.035 0.3471 0.1598 -0.1124 38510TIP3 H172104 6.445 8.457 12.097 -1.7996 0.7085 1.9619 38510TIP3 H272105 6.429 8.605 12.070 0.4756 0.5039 -1.0298 38511TIP3 OH272106 10.694 1.078 2.723 0.4545 -0.2618 0.0650 38511TIP3 H172107 10.736 1.044 2.645 1.0544 0.9658 -0.1818 38511TIP3 H272108 10.671 1.001 2.774 -0.1810 -1.1001 -1.4253 38512TIP3 OH272109 7.264 0.426 13.350 0.0163 0.6896 1.0264 38512TIP3 H172110 7.172 0.449 13.342 -0.2215 -0.1007 1.3733 38512TIP3 H272111 7.273 0.392 13.439 1.0000 2.2905 1.5971 38513TIP3 OH272112 3.202 3.615 3.166 -0.3739 -0.4085 -0.1494 38513TIP3 H172113 3.145 3.561 3.111 -2.0838 1.6342 -0.5414 38513TIP3 H272114 3.203 3.700 3.121 1.7501 0.0665 0.7154 38514TIP3 OH272115 1.671 5.079 0.706 -0.3120 -0.2639 -0.1735 38514TIP3 H172116 1.632 4.992 0.696 -1.0806 -0.1485 1.4904 38514TIP3 H272117 1.602 5.140 0.681 -0.1147 -0.1116 -0.3520 38515TIP3 OH272118 7.916 2.435 2.209 0.1828 -0.0579 0.1557 38515TIP3 H172119 7.885 2.376 2.140 -2.0290 -0.9393 1.7919 38515TIP3 H272120 7.992 2.390 2.247 -1.2025 -1.7178 1.0899 38516TIP3 OH272121 8.951 2.604 5.462 0.2029 -0.1117 0.0342 38516TIP3 H172122 9.000 2.682 5.487 0.8859 -0.8172 0.9873 38516TIP3 H272123 8.952 2.604 5.366 1.6735 0.1443 0.0345 38517TIP3 OH272124 6.737 7.064 0.944 0.5324 0.4789 0.1806 38517TIP3 H172125 6.739 6.996 1.011 -1.2443 -0.4643 -0.6511 38517TIP3 H272126 6.663 7.120 0.969 2.0841 2.2949 0.9663 38518TIP3 OH272127 0.957 2.569 12.452 0.1338 -0.0132 0.1893 38518TIP3 H172128 1.048 2.549 12.473 -0.5433 -2.5093 1.0708 38518TIP3 H272129 0.959 2.594 12.359 1.9209 1.9592 0.6804 38519TIP3 OH272130 3.433 7.227 2.146 -0.0986 0.5500 -0.3720 38519TIP3 H172131 3.351 7.274 2.129 -1.4788 -0.5812 2.4513 38519TIP3 H272132 3.412 7.136 2.127 -0.0941 0.0131 1.9503 38520TIP3 OH272133 10.667 0.520 12.793 -0.1342 0.1545 -0.4907 38520TIP3 H172134 10.651 0.611 12.769 -0.6229 -0.2267 -1.7337 38520TIP3 H272135 10.700 0.480 12.712 1.3180 -0.4864 0.3733 38521TIP3 OH272136 10.142 11.385 0.611 -0.5165 -0.2023 0.0509 38521TIP3 H172137 10.147 11.318 0.680 -1.9293 1.3285 1.7338 38521TIP3 H272138 10.048 11.400 0.599 -0.2561 2.2958 0.6021 38522TIP3 OH272139 11.300 9.417 10.230 -0.4835 -0.5797 -0.1105 38522TIP3 H172140 11.368 9.382 10.289 -1.2188 -0.5302 0.7814 38522TIP3 H272141 11.337 9.405 10.142 0.4725 -1.0106 0.3309 38523TIP3 OH272142 7.331 1.884 3.031 -0.3441 -0.8587 0.3165 38523TIP3 H172143 7.312 1.970 3.069 1.8226 0.0536 -0.4581 38523TIP3 H272144 7.390 1.842 3.095 0.8830 -0.5516 -0.5668 38524TIP3 OH272145 1.448 2.801 1.710 -0.2496 -0.5795 0.3324 38524TIP3 H172146 1.528 2.755 1.683 0.1315 0.4693 -0.3794 38524TIP3 H272147 1.478 2.864 1.775 0.0407 1.8180 -1.9848 38525TIP3 OH272148 5.276 11.376 13.217 0.1870 0.0227 0.2315 38525TIP3 H172149 5.275 11.284 13.243 0.1147 -1.0295 -2.9667 38525TIP3 H272150 5.184 11.397 13.199 0.5671 -1.2216 -4.4211 38526TIP3 OH272151 10.734 0.933 12.930 0.0542 -0.0725 0.0154 38526TIP3 H172152 10.763 0.897 13.013 2.7178 0.3558 -0.6288 38526TIP3 H272153 10.683 0.863 12.890 -0.2298 -0.7271 1.4794 38527TIP3 OH272154 0.139 5.718 4.015 -0.1188 -0.0999 0.1537 38527TIP3 H172155 0.209 5.759 3.964 -1.6132 -0.0855 -2.0189 38527TIP3 H272156 0.064 5.776 4.004 -0.7706 -0.5924 1.6675 38528TIP3 OH272157 2.917 3.112 2.764 0.0421 0.0560 -0.1414 38528TIP3 H172158 2.839 3.085 2.715 -0.3260 0.5349 0.1716 38528TIP3 H272159 2.891 3.194 2.807 0.2405 -0.5356 1.1457 38529TIP3 OH272160 0.973 7.514 10.899 0.0290 -0.1498 -0.2905 38529TIP3 H172161 0.960 7.421 10.920 0.7484 -0.6306 -1.8345 38529TIP3 H272162 1.064 7.518 10.869 -0.4578 0.7828 -1.6770 38530TIP3 OH272163 7.077 5.533 2.438 -0.0259 0.2099 -0.0780 38530TIP3 H172164 7.152 5.479 2.462 -0.3139 0.5346 1.6928 38530TIP3 H272165 7.037 5.487 2.364 0.8858 -0.9132 0.0951 38531TIP3 OH272166 10.932 2.266 12.944 0.0806 -0.2875 -0.1363 38531TIP3 H172167 10.868 2.326 12.906 -1.4040 -2.0810 -0.5818 38531TIP3 H272168 10.983 2.234 12.870 -0.3959 -0.9967 -0.1703 38532TIP3 OH272169 0.421 0.277 3.012 -0.5166 0.3859 -0.1112 38532TIP3 H172170 0.370 0.285 2.931 -0.1989 1.2129 -0.2363 38532TIP3 H272171 0.414 0.184 3.035 -1.9968 0.4493 -0.1864 38533TIP3 OH272172 11.451 9.458 2.288 0.0348 -0.0616 0.1666 38533TIP3 H172173 11.392 9.455 2.363 -2.1622 0.4667 -1.4521 38533TIP3 H272174 11.420 9.531 2.234 -0.1918 -1.9957 -2.5560 38534TIP3 OH272175 9.430 10.447 8.889 0.2547 -0.1552 -0.0511 38534TIP3 H172176 9.358 10.438 8.826 0.8561 1.4814 -1.0335 38534TIP3 H272177 9.415 10.376 8.951 -2.1168 0.0062 -0.3120 38535TIP3 OH272178 6.466 6.959 13.527 -0.2907 -0.4696 0.3569 38535TIP3 H172179 6.427 6.926 13.608 -3.3279 -0.4537 -0.9549 38535TIP3 H272180 6.396 7.009 13.485 1.5577 0.5743 -1.7178 38536TIP3 OH272181 4.808 9.835 2.637 0.1937 0.4161 0.4541 38536TIP3 H172182 4.725 9.787 2.642 -0.0202 0.6977 -0.2589 38536TIP3 H272183 4.830 9.854 2.728 -1.3125 1.6574 0.5983 38537TIP3 OH272184 3.452 9.110 11.643 0.2896 -0.5772 -0.0227 38537TIP3 H172185 3.466 9.170 11.569 -0.5883 -0.5572 -0.1857 38537TIP3 H272186 3.368 9.068 11.623 0.2407 -0.8567 0.7727 38538TIP3 OH272187 8.143 3.979 12.574 0.5783 -0.3461 0.0588 38538TIP3 H172188 8.141 4.061 12.524 -1.1431 0.2420 1.0133 38538TIP3 H272189 8.209 3.925 12.529 0.9250 1.1129 -1.2729 38539TIP3 OH272190 0.315 0.972 2.969 -0.0707 -0.5753 -0.3271 38539TIP3 H172191 0.283 0.892 3.011 1.9545 0.0544 2.7691 38539TIP3 H272192 0.242 1.033 2.975 -0.6146 -1.2546 0.1271 38540TIP3 OH272193 6.432 2.057 8.886 -0.3631 -0.8486 0.1735 38540TIP3 H172194 6.364 2.115 8.921 0.1604 -1.1817 1.8261 38540TIP3 H272195 6.477 2.110 8.821 -0.0769 0.5605 1.4456 38541TIP3 OH272196 2.691 5.097 13.502 -0.6228 0.6672 0.1143 38541TIP3 H172197 2.774 5.050 13.515 -0.7169 0.8449 1.5379 38541TIP3 H272198 2.624 5.029 13.504 -0.5251 0.5179 -1.0890 38542TIP3 OH272199 3.008 8.323 1.727 -0.0189 0.9026 -0.0030 38542TIP3 H172200 3.027 8.248 1.670 -0.2301 0.3393 0.6440 38542TIP3 H272201 3.092 8.367 1.738 0.7681 -0.8516 1.8302 38543TIP3 OH272202 3.718 4.425 4.649 -0.3615 0.0839 -0.0042 38543TIP3 H172203 3.622 4.431 4.649 -0.3990 -0.3920 -1.0751 38543TIP3 H272204 3.741 4.403 4.559 0.6720 -1.2517 0.5634 38544TIP3 OH272205 10.143 7.071 4.159 0.1645 0.1960 -0.0509 38544TIP3 H172206 10.062 7.078 4.211 0.9385 1.3145 1.0700 38544TIP3 H272207 10.206 7.030 4.219 0.5648 -0.2315 -0.7583 38545TIP3 OH272208 3.132 4.298 2.388 -0.1321 0.3386 0.3235 38545TIP3 H172209 3.069 4.356 2.343 0.1842 1.8137 1.6672 38545TIP3 H272210 3.129 4.327 2.479 -0.5108 -2.3246 1.2358 38546TIP3 OH272211 2.971 5.726 11.474 0.5615 -0.2582 -0.2789 38546TIP3 H172212 2.962 5.804 11.419 -1.0943 0.8586 1.4254 38546TIP3 H272213 2.921 5.659 11.429 0.2080 0.2917 -0.7194 38547TIP3 OH272214 4.566 9.488 3.405 -0.0941 -0.4503 0.0234 38547TIP3 H172215 4.519 9.569 3.423 -1.6177 -1.0694 -0.9195 38547TIP3 H272216 4.655 9.515 3.387 -1.0716 1.3723 -2.7805 38548TIP3 OH272217 9.172 6.389 3.750 -0.0638 -0.0445 -0.0848 38548TIP3 H172218 9.255 6.417 3.710 0.0528 -1.6365 -1.0111 38548TIP3 H272219 9.121 6.353 3.678 0.1532 -3.0034 1.1197 38549TIP3 OH272220 1.310 5.154 13.294 -0.5920 0.4118 -0.1172 38549TIP3 H172221 1.315 5.196 13.379 -1.2231 -0.0108 0.1353 38549TIP3 H272222 1.297 5.061 13.313 -0.0402 0.2082 -0.6727 38550TIP3 OH272223 8.130 4.873 1.235 0.1472 0.1660 0.6285 38550TIP3 H172224 8.120 4.846 1.144 -2.0742 0.1486 0.8279 38550TIP3 H272225 8.081 4.956 1.240 -0.5586 -0.3124 1.9995 38551TIP3 OH272226 1.012 3.213 1.818 -0.3213 0.0659 -0.3737 38551TIP3 H172227 0.959 3.179 1.890 0.2646 -2.0198 -0.8428 38551TIP3 H272228 0.951 3.263 1.765 -1.2830 -0.2860 0.3669 38552TIP3 OH272229 9.609 1.179 2.891 0.1726 0.2263 -0.4137 38552TIP3 H172230 9.553 1.127 2.833 0.9197 -0.5378 -0.4734 38552TIP3 H272231 9.553 1.250 2.921 -0.8309 -0.5053 -0.4900 38553TIP3 OH272232 5.173 5.008 2.347 0.1496 -0.1139 0.1179 38553TIP3 H172233 5.148 5.089 2.392 -0.5154 -1.3343 2.0637 38553TIP3 H272234 5.090 4.972 2.315 0.5313 0.3339 -1.4369 38554TIP3 OH272235 10.210 6.417 4.144 0.3719 0.1388 0.7249 38554TIP3 H172236 10.183 6.355 4.076 3.3350 0.0757 -0.5765 38554TIP3 H272237 10.239 6.362 4.217 1.5884 -0.0234 0.1510 38555TIP3 OH272238 0.794 0.531 1.434 -0.2389 -0.7744 0.5305 38555TIP3 H172239 0.803 0.573 1.520 -1.0405 -0.8651 0.6684 38555TIP3 H272240 0.812 0.438 1.451 -0.2471 -0.7685 0.5715 38556TIP3 OH272241 8.330 5.364 0.672 -0.0978 0.1298 -0.0090 38556TIP3 H172242 8.317 5.343 0.764 -1.5295 3.3631 0.6327 38556TIP3 H272243 8.270 5.304 0.626 0.1171 -1.0436 1.1620 38557TIP3 OH272244 1.024 11.008 1.236 0.7414 -0.5121 0.0103 38557TIP3 H172245 1.007 10.934 1.177 -1.1997 -0.0629 -0.0690 38557TIP3 H272246 1.036 10.969 1.322 0.5222 -0.9808 -0.1690 38558TIP3 OH272247 2.986 7.563 8.754 -0.0593 -0.0733 -0.2228 38558TIP3 H172248 2.897 7.594 8.770 0.3517 1.8334 -1.3414 38558TIP3 H272249 3.028 7.568 8.840 -0.7258 0.0786 0.1010 38559TIP3 OH272250 9.575 2.526 2.783 0.1469 0.3224 1.5932 38559TIP3 H172251 9.483 2.498 2.785 -0.2765 1.2767 -0.6697 38559TIP3 H272252 9.573 2.619 2.806 -0.1765 1.5403 -2.4630 38560TIP3 OH272253 2.088 11.386 9.790 -0.1847 -0.3913 0.0765 38560TIP3 H172254 1.996 11.364 9.806 -0.0946 -2.7942 -2.1145 38560TIP3 H272255 2.089 11.425 9.702 0.5328 3.1191 1.4612 38561TIP3 OH272256 1.902 4.215 1.828 0.3450 -0.5753 -0.1449 38561TIP3 H172257 1.957 4.139 1.807 -0.3054 -0.6533 -1.7180 38561TIP3 H272258 1.898 4.265 1.746 1.0242 1.3602 0.9265 38562TIP3 OH272259 5.695 9.353 2.589 0.2856 0.0889 -0.7708 38562TIP3 H172260 5.643 9.321 2.662 0.4367 -0.6869 -0.9883 38562TIP3 H272261 5.650 9.432 2.559 0.4155 0.6048 0.3635 38563TIP3 OH272262 1.090 6.697 10.476 0.5379 0.0676 -0.1037 38563TIP3 H172263 1.096 6.763 10.546 1.1308 1.3762 -1.3425 38563TIP3 H272264 1.000 6.665 10.481 0.7048 -0.2632 1.5725 38564TIP3 OH272265 10.675 1.874 2.430 -0.5106 0.4649 0.2822 38564TIP3 H172266 10.712 1.800 2.478 -0.6634 -0.1166 -0.4848 38564TIP3 H272267 10.711 1.951 2.474 0.3609 -0.0684 0.5284 38565TIP3 OH272268 3.576 10.599 3.881 0.1671 -0.1737 -0.3967 38565TIP3 H172269 3.609 10.533 3.942 -0.3578 -0.0302 0.0530 38565TIP3 H272270 3.485 10.613 3.908 0.7862 2.0682 0.7141 38566TIP3 OH272271 7.820 7.081 1.299 -0.4658 -0.1612 -0.1020 38566TIP3 H172272 7.830 7.088 1.204 -0.3872 -0.6695 -0.1307 38566TIP3 H272273 7.810 7.172 1.328 1.1027 0.1548 -0.4297 38567TIP3 OH272274 0.279 6.564 0.622 -0.1938 -0.7335 0.4163 38567TIP3 H172275 0.188 6.584 0.645 -0.5391 1.2304 -2.1996 38567TIP3 H272276 0.275 6.537 0.530 1.8275 -1.0095 0.3697 38568TIP3 OH272277 3.300 7.263 1.328 -0.4999 -0.3722 -0.1461 38568TIP3 H172278 3.348 7.226 1.254 0.8824 1.1202 -0.0483 38568TIP3 H272279 3.297 7.192 1.393 0.9199 -0.7350 -0.4610 38569TIP3 OH272280 6.832 7.371 3.734 -0.2884 -0.3854 -0.3880 38569TIP3 H172281 6.891 7.349 3.662 -0.3109 -0.0758 -0.5063 38569TIP3 H272282 6.786 7.450 3.703 0.2684 0.2223 0.2820 38570TIP3 OH272283 0.631 4.667 2.032 -0.0216 0.5236 -0.1893 38570TIP3 H172284 0.543 4.684 2.065 -0.0810 0.7481 -0.4585 38570TIP3 H272285 0.624 4.581 1.990 0.0743 0.1991 0.4384 38571TIP3 OH272286 9.225 0.878 3.514 0.5585 0.2178 -0.0423 38571TIP3 H172287 9.178 0.849 3.436 -1.5479 -0.2037 1.3179 38571TIP3 H272288 9.317 0.857 3.496 -0.0608 -1.1976 -1.8005 38572TIP3 OH272289 11.267 8.742 12.279 0.0604 -0.1099 -0.2505 38572TIP3 H172290 11.275 8.647 12.287 0.1030 -0.1581 -0.8091 38572TIP3 H272291 11.309 8.776 12.358 -0.4041 -0.5646 0.2052 38573TIP3 OH272292 10.189 6.309 3.756 -0.3498 1.0554 -0.1593 38573TIP3 H172293 10.269 6.293 3.806 -0.2573 2.4240 0.1805 38573TIP3 H272294 10.121 6.259 3.801 -0.3451 2.5301 1.5949 38574TIP3 OH272295 10.583 5.105 3.453 -0.0043 -0.0306 -0.0971 38574TIP3 H172296 10.644 5.054 3.506 -0.8586 -0.4229 0.5412 38574TIP3 H272297 10.543 5.166 3.514 0.5922 1.0557 -0.7460 38575TIP3 OH272298 5.471 10.124 4.278 -0.6872 0.0546 0.0712 38575TIP3 H172299 5.443 10.050 4.225 -1.5051 0.7579 -0.5061 38575TIP3 H272300 5.566 10.129 4.264 -0.5567 -1.1048 0.4303 38576TIP3 OH272301 7.033 5.032 4.251 0.1140 -0.1412 0.5600 38576TIP3 H172302 7.127 5.040 4.267 -0.3012 1.9177 2.4471 38576TIP3 H272303 6.997 5.117 4.277 -2.0082 0.0916 -2.5289 38577TIP3 OH272304 3.316 9.336 0.098 0.0102 -0.6957 -0.0025 38577TIP3 H172305 3.235 9.382 0.118 0.4069 -0.1549 0.3662 38577TIP3 H272306 3.382 9.377 0.153 0.7005 -0.5757 -0.8912 38578TIP3 OH272307 11.056 7.041 12.059 -0.0712 -0.1111 -0.2159 38578TIP3 H172308 11.005 7.120 12.078 0.5007 -0.0585 1.2288 38578TIP3 H272309 11.015 6.972 12.112 -0.0773 -0.6172 -0.8582 38579TIP3 OH272310 3.773 9.828 4.142 0.3667 -0.1532 0.0672 38579TIP3 H172311 3.807 9.893 4.080 0.0460 2.1615 2.1857 38579TIP3 H272312 3.838 9.824 4.211 -0.7039 -0.3772 1.0961 38580TIP3 OH272313 3.276 10.273 10.170 -0.0302 -0.2809 -0.2141 38580TIP3 H172314 3.227 10.307 10.095 0.4298 1.1011 0.0812 38580TIP3 H272315 3.356 10.237 10.132 0.1915 0.3968 -0.4037 38581TIP3 OH272316 0.710 9.058 2.927 0.0271 0.1567 -0.7231 38581TIP3 H172317 0.800 9.041 2.953 -0.1849 0.6754 0.4260 38581TIP3 H272318 0.675 9.114 2.996 -1.2880 -0.3159 -0.9691 38582TIP3 OH272319 2.813 7.754 11.287 -0.2555 0.0001 -0.9168 38582TIP3 H172320 2.785 7.846 11.283 -2.6745 -0.5776 0.3173 38582TIP3 H272321 2.907 7.758 11.305 -0.5830 2.2826 0.7923 38583TIP3 OH272322 9.816 2.927 0.502 -0.0714 -0.0969 -0.2325 38583TIP3 H172323 9.796 2.855 0.562 -0.3739 1.1069 1.1760 38583TIP3 H272324 9.743 2.928 0.441 0.1375 -1.2167 -0.5286 38584TIP3 OH272325 10.771 6.927 4.091 0.0154 0.2973 0.4140 38584TIP3 H172326 10.790 6.839 4.058 -1.5207 0.7942 -1.9987 38584TIP3 H272327 10.688 6.916 4.139 0.5522 0.1947 1.3379 38585TIP3 OH272328 0.044 11.491 2.935 -0.3322 0.0163 -0.0966 38585TIP3 H172329 -0.032 11.547 2.951 -0.2300 1.1943 -3.0355 38585TIP3 H272330 0.046 11.480 2.839 2.3403 -1.2098 0.0116 38586TIP3 OH272331 1.096 4.477 3.956 0.3093 0.2940 0.0461 38586TIP3 H172332 1.152 4.553 3.941 1.9777 -1.3529 -3.0187 38586TIP3 H272333 1.124 4.413 3.891 -2.6461 -2.0890 0.8755 38587TIP3 OH272334 5.878 4.534 13.346 -0.6271 0.0672 0.1455 38587TIP3 H172335 5.892 4.446 13.311 0.6117 0.9774 -1.7972 38587TIP3 H272336 5.782 4.544 13.346 -0.7792 -1.1559 0.1532 38588TIP3 OH272337 0.714 0.106 4.614 -0.2059 0.2964 -0.4127 38588TIP3 H172338 0.751 0.123 4.701 -0.1048 1.0003 -0.5945 38588TIP3 H272339 0.715 0.010 4.607 0.2247 0.2502 0.1707 38589TIP3 OH272340 7.959 5.855 2.299 0.5060 0.6316 0.4236 38589TIP3 H172341 8.043 5.822 2.331 1.2830 2.6169 0.6041 38589TIP3 H272342 7.918 5.894 2.376 -1.3353 -1.5761 0.6944 38590TIP3 OH272343 6.530 1.258 0.060 0.0908 0.6119 -0.5183 38590TIP3 H172344 6.571 1.302 -0.015 0.5314 0.7630 -0.1953 38590TIP3 H272345 6.600 1.204 0.096 -0.5297 -0.6400 -1.1114 38591TIP3 OH272346 7.344 1.156 3.915 0.1490 0.0978 0.0092 38591TIP3 H172347 7.371 1.248 3.911 -0.5217 0.2658 -0.8417 38591TIP3 H272348 7.372 1.119 3.831 0.5512 -0.5279 0.4049 38592TIP3 OH272349 5.510 2.721 13.307 -0.3367 0.0719 -0.7429 38592TIP3 H172350 5.533 2.806 13.269 -0.6263 0.6195 0.2743 38592TIP3 H272351 5.567 2.659 13.262 0.0769 0.8390 -1.3030 38593TIP3 OH272352 10.951 2.558 1.242 0.2603 0.0606 0.8774 38593TIP3 H172353 10.921 2.649 1.241 0.1435 0.0259 -0.2384 38593TIP3 H272354 10.876 2.508 1.273 0.2731 0.3221 1.3400 38594TIP3 OH272355 7.055 3.535 3.810 -0.0114 -0.3505 0.3053 38594TIP3 H172356 7.004 3.483 3.872 1.1715 -3.0338 -0.8208 38594TIP3 H272357 6.999 3.542 3.733 1.3292 -3.9961 -1.2461 38595TIP3 OH272358 10.383 8.194 1.234 -0.1089 -0.3264 0.7064 38595TIP3 H172359 10.333 8.268 1.267 2.3839 1.0786 1.6353 38595TIP3 H272360 10.395 8.137 1.310 1.2150 0.3051 1.0103 38596TIP3 OH272361 9.094 2.857 2.966 -0.4084 -0.1387 0.1797 38596TIP3 H172362 9.061 2.892 3.049 -0.7720 -0.7360 0.2938 38596TIP3 H272363 9.073 2.764 2.970 -0.0768 -0.2398 -0.4191 38597TIP3 OH272364 6.766 11.282 2.919 0.2472 -0.0321 -0.1098 38597TIP3 H172365 6.689 11.302 2.865 -1.0553 -0.9688 1.2922 38597TIP3 H272366 6.736 11.297 3.009 1.5243 -1.0122 0.5161 38598TIP3 OH272367 1.199 3.751 4.001 -0.5171 0.7760 0.6230 38598TIP3 H172368 1.282 3.723 4.041 -0.3825 1.4176 0.7968 38598TIP3 H272369 1.207 3.726 3.909 -0.1097 0.8869 0.6271 38599TIP3 OH272370 11.423 3.829 9.910 -0.5705 -0.2921 0.3302 38599TIP3 H172371 11.490 3.817 9.843 0.1654 -1.6928 1.2584 38599TIP3 H272372 11.375 3.906 9.882 0.6898 0.0687 -0.9846 38600TIP3 OH272373 1.987 2.797 1.597 -0.3688 0.6788 0.5213 38600TIP3 H172374 2.053 2.785 1.528 0.2323 -0.4934 1.2534 38600TIP3 H272375 1.909 2.826 1.551 0.0584 0.0656 -0.6479 38601TIP3 OH272376 7.150 5.281 0.466 0.3565 0.4279 -0.6472 38601TIP3 H172377 7.197 5.199 0.480 1.2697 0.8518 -1.1696 38601TIP3 H272378 7.203 5.346 0.512 -0.1151 0.8015 -0.6286 38602TIP3 OH272379 2.335 9.819 0.504 -0.3296 0.2843 0.0076 38602TIP3 H172380 2.421 9.821 0.547 -0.7089 1.2063 0.7382 38602TIP3 H272381 2.309 9.727 0.509 0.4203 0.0683 0.1690 38603TIP3 OH272382 4.322 7.933 1.501 -0.1738 -0.4147 -0.0928 38603TIP3 H172383 4.355 8.012 1.545 -3.1307 -0.3729 2.3703 38603TIP3 H272384 4.273 7.966 1.426 -1.9965 0.2363 1.3256 38604TIP3 OH272385 4.246 0.419 1.769 0.2156 -0.0195 -0.2059 38604TIP3 H172386 4.267 0.330 1.798 0.9312 0.6525 1.5080 38604TIP3 H272387 4.156 0.413 1.737 -0.2272 -1.1201 1.1054 38605TIP3 OH272388 5.108 1.869 10.882 0.2891 -0.2490 0.3895 38605TIP3 H172389 5.198 1.903 10.880 1.5130 -3.1554 1.3202 38605TIP3 H272390 5.103 1.818 10.962 -2.9716 1.5532 1.5037 38606TIP3 OH272391 10.958 1.774 2.694 -0.1056 -0.0540 0.5815 38606TIP3 H172392 11.021 1.783 2.623 0.3329 0.4687 1.0252 38606TIP3 H272393 11.008 1.735 2.766 -0.4725 -0.3138 0.7018 38607TIP3 OH272394 8.158 7.222 11.111 -0.1463 -0.3301 0.8847 38607TIP3 H172395 8.070 7.197 11.139 -0.1910 -0.5647 0.5357 38607TIP3 H272396 8.180 7.160 11.042 0.4629 -0.5413 1.2575 38608TIP3 OH272397 2.863 5.246 4.800 -0.0639 0.3947 0.2291 38608TIP3 H172398 2.779 5.260 4.755 0.0044 0.4539 0.1198 38608TIP3 H272399 2.855 5.158 4.838 -0.5555 0.7859 1.0518 38609TIP3 OH272400 4.248 3.437 9.825 0.6627 0.4751 -0.3090 38609TIP3 H172401 4.239 3.411 9.733 -1.2709 0.5246 -0.1603 38609TIP3 H272402 4.330 3.488 9.827 1.8636 -1.3016 -1.5559 38610TIP3 OH272403 10.552 3.008 2.388 0.2538 0.1418 -0.2886 38610TIP3 H172404 10.613 3.082 2.395 0.8367 -0.1974 -1.3981 38610TIP3 H272405 10.580 2.962 2.308 0.2144 -1.5607 0.6385 38611TIP3 OH272406 1.282 5.209 5.376 0.6014 -0.5801 -0.0722 38611TIP3 H172407 1.350 5.178 5.317 -0.0846 -1.1860 -0.5690 38611TIP3 H272408 1.215 5.246 5.318 0.1180 -0.7800 0.3487 38612TIP3 OH272409 8.734 8.125 2.152 0.6000 -0.6505 0.1496 38612TIP3 H172410 8.761 8.060 2.088 -1.4770 -0.9907 -0.4696 38612TIP3 H272411 8.739 8.080 2.236 -1.2407 -1.8287 -0.3133 38613TIP3 OH272412 5.731 0.368 10.500 0.4009 -0.0229 -0.3440 38613TIP3 H172413 5.741 0.315 10.422 -0.9370 -1.4257 0.3914 38613TIP3 H272414 5.815 0.361 10.545 1.8379 2.2176 -2.4113 38614TIP3 OH272415 0.928 1.757 4.473 0.1391 0.2794 0.0923 38614TIP3 H172416 0.902 1.696 4.542 -2.1558 1.2886 0.2060 38614TIP3 H272417 0.975 1.826 4.519 2.0036 -0.9298 0.0779 38615TIP3 OH272418 0.775 5.076 2.386 0.0848 -0.0912 -0.3327 38615TIP3 H172419 0.772 5.039 2.298 -0.7526 1.1707 -0.8453 38615TIP3 H272420 0.704 5.139 2.389 -0.6971 -0.9668 1.6590 38616TIP3 OH272421 6.551 7.029 4.882 0.8414 0.0565 0.0041 38616TIP3 H172422 6.510 7.106 4.844 0.7699 -0.6608 -1.4318 38616TIP3 H272423 6.643 7.036 4.859 1.0668 0.3051 0.9208 38617TIP3 OH272424 3.360 2.289 4.731 -0.6622 -0.2681 -0.2271 38617TIP3 H172425 3.340 2.371 4.776 0.5981 0.0039 -0.1143 38617TIP3 H272426 3.377 2.315 4.640 -2.0140 -0.6565 -0.6090 38618TIP3 OH272427 2.369 11.508 10.942 0.3082 0.3269 0.1050 38618TIP3 H172428 2.461 11.515 10.919 0.1279 0.8983 -0.4988 38618TIP3 H272429 2.325 11.488 10.859 -0.1230 0.2551 0.3499 38619TIP3 OH272430 10.134 5.245 0.082 -0.1229 -0.2129 0.2358 38619TIP3 H172431 10.060 5.294 0.119 -0.5708 -0.8499 0.2028 38619TIP3 H272432 10.100 5.156 0.071 0.9558 -0.7595 1.1566 38620TIP3 OH272433 0.393 4.494 4.355 0.0238 -0.3466 0.4301 38620TIP3 H172434 0.485 4.498 4.329 0.5743 -2.7760 1.7382 38620TIP3 H272435 0.393 4.526 4.446 -0.2186 -1.4391 0.8200 38621TIP3 OH272436 3.928 4.335 3.330 -0.4325 -0.1750 0.5707 38621TIP3 H172437 4.023 4.335 3.321 -0.4136 0.6789 0.7475 38621TIP3 H272438 3.904 4.242 3.333 0.3337 -0.3998 -0.0852 38622TIP3 OH272439 5.965 11.354 3.209 -0.1395 -0.5816 -0.7428 38622TIP3 H172440 5.932 11.339 3.298 -0.5709 -0.1038 -0.8197 38622TIP3 H272441 5.905 11.418 3.171 -0.7466 -1.7597 -1.8493 38623TIP3 OH272442 0.944 5.753 5.019 0.2046 -0.0041 -0.0995 38623TIP3 H172443 0.989 5.672 5.045 0.4063 0.3359 0.6433 38623TIP3 H272444 0.855 5.742 5.051 -0.3391 -0.7861 -1.7981 38624TIP3 OH272445 1.710 11.320 0.384 0.4925 -0.0008 0.1410 38624TIP3 H172446 1.630 11.323 0.435 -0.9709 -0.9322 -1.9505 38624TIP3 H272447 1.749 11.235 0.403 -1.0649 -1.1819 -1.6192 38625TIP3 OH272448 1.367 7.045 12.220 0.3283 -0.4029 -0.3171 38625TIP3 H172449 1.288 7.088 12.253 -0.0744 0.0018 -1.7239 38625TIP3 H272450 1.348 6.952 12.226 -0.5908 -0.3017 -1.3689 38626TIP3 OH272451 0.698 8.504 13.095 -0.0810 0.1090 0.7732 38626TIP3 H172452 0.637 8.464 13.033 -0.0507 1.5714 -0.2406 38626TIP3 H272453 0.678 8.597 13.093 2.1329 0.6395 0.4348 38627TIP3 OH272454 5.897 10.853 4.469 0.1673 0.1208 -0.0426 38627TIP3 H172455 5.973 10.840 4.525 1.3469 1.3812 -1.2831 38627TIP3 H272456 5.898 10.778 4.409 0.1708 -0.0884 0.2177 38628TIP3 OH272457 1.059 8.251 2.469 0.0487 -0.3732 -0.2105 38628TIP3 H172458 1.070 8.289 2.556 -0.8309 2.7476 -1.3396 38628TIP3 H272459 0.997 8.308 2.425 -0.0892 -2.2522 -2.7111 38629TIP3 OH272460 5.786 10.090 4.441 0.2178 0.1457 -0.4493 38629TIP3 H172461 5.730 10.110 4.516 2.6086 1.6346 1.0831 38629TIP3 H272462 5.851 10.029 4.474 1.5763 1.1582 -1.1321 38630TIP3 OH272463 3.947 3.113 4.564 0.1202 -0.3852 0.5051 38630TIP3 H172464 3.889 3.182 4.594 0.6505 0.4444 -0.3204 38630TIP3 H272465 3.953 3.053 4.638 -2.2925 -0.8586 0.3946 38631TIP3 OH272466 0.478 8.570 4.067 -0.0497 -0.5677 0.0118 38631TIP3 H172467 0.561 8.614 4.084 -0.7995 1.0541 -0.3440 38631TIP3 H272468 0.414 8.640 4.064 -1.8245 -1.9649 2.3927 38632TIP3 OH272469 1.253 4.464 2.942 0.2960 0.2110 0.3045 38632TIP3 H172470 1.200 4.414 3.004 0.9346 -1.3233 -0.3446 38632TIP3 H272471 1.291 4.398 2.884 1.8541 1.3697 -0.0681 38633TIP3 OH272472 4.812 7.599 1.891 0.0990 -0.1123 0.2504 38633TIP3 H172473 4.729 7.566 1.858 0.2343 0.0982 -0.3066 38633TIP3 H272474 4.828 7.548 1.971 -0.9467 0.4100 0.8021 38634TIP3 OH272475 4.218 6.036 1.628 0.1374 0.2469 -0.0812 38634TIP3 H172476 4.142 6.091 1.609 0.1566 0.7508 1.2181 38634TIP3 H272477 4.251 6.011 1.541 -1.6004 -0.1511 -0.6777 38635TIP3 OH272478 2.598 1.683 3.730 0.3792 0.1258 -0.0504 38635TIP3 H172479 2.607 1.707 3.822 -0.5832 -1.2499 0.4358 38635TIP3 H272480 2.682 1.643 3.707 0.4964 0.1410 0.3473 38636TIP3 OH272481 5.280 3.384 12.776 -0.6209 -0.0645 -0.2682 38636TIP3 H172482 5.272 3.355 12.867 1.5028 -0.2877 -0.0788 38636TIP3 H272483 5.192 3.411 12.750 -1.8190 -2.4496 1.0152 38637TIP3 OH272484 3.325 10.652 4.010 0.1920 0.4733 0.1186 38637TIP3 H172485 3.296 10.742 3.991 2.0601 1.2544 0.7374 38637TIP3 H272486 3.264 10.597 3.961 -1.3100 2.0434 0.1038 38638TIP3 OH272487 4.253 6.322 4.007 0.1962 -0.2420 -0.0383 38638TIP3 H172488 4.262 6.406 3.963 1.0682 0.2066 0.9527 38638TIP3 H272489 4.197 6.270 3.949 0.6690 0.5844 -1.2769 38639TIP3 OH272490 3.370 1.173 3.818 -0.0773 -0.2942 0.0548 38639TIP3 H172491 3.390 1.246 3.760 -1.8482 0.6041 0.5051 38639TIP3 H272492 3.274 1.169 3.821 -0.0467 -0.9912 2.0290 38640TIP3 OH272493 3.211 0.925 3.342 -0.0226 -0.9580 -0.2602 38640TIP3 H172494 3.186 0.835 3.360 0.2009 -1.0023 -0.1678 38640TIP3 H272495 3.284 0.942 3.401 -0.6216 -0.4297 0.3437 38641TIP3 OH272496 5.301 3.263 9.676 0.1242 -0.8148 -0.6103 38641TIP3 H172497 5.364 3.330 9.650 0.9618 -0.9488 0.9251 38641TIP3 H272498 5.216 3.306 9.669 0.5741 0.0968 -0.5783 38642TIP3 OH272499 1.366 3.948 3.136 -0.2122 -1.0188 0.8251 38642TIP3 H172500 1.441 3.935 3.077 0.2442 -2.3065 1.6565 38642TIP3 H272501 1.352 4.043 3.136 0.2202 -0.9219 -0.7896 38643TIP3 OH272502 4.858 2.475 4.311 0.0675 -0.5555 0.5401 38643TIP3 H172503 4.829 2.401 4.257 0.7135 -2.1629 2.2612 38643TIP3 H272504 4.879 2.544 4.248 -1.8375 -1.3355 -1.0652 38644TIP3 OH272505 3.776 3.273 13.463 -0.3617 -0.2237 -0.0475 38644TIP3 H172506 3.722 3.348 13.438 0.9105 -0.1853 -3.1742 38644TIP3 H272507 3.835 3.308 13.530 -1.4259 0.8664 0.3572 38645TIP3 OH272508 1.099 10.628 3.567 0.2495 0.3686 0.5450 38645TIP3 H172509 1.010 10.665 3.569 -0.3879 -0.8360 4.8515 38645TIP3 H272510 1.151 10.695 3.523 -2.3883 2.0427 -0.3211 38646TIP3 OH272511 1.354 9.136 1.379 -0.4975 0.4320 -0.0580 38646TIP3 H172512 1.423 9.082 1.342 0.2930 0.8370 0.7892 38646TIP3 H272513 1.373 9.225 1.348 -0.8114 0.5043 -0.0565 38647TIP3 OH272514 7.370 9.310 0.950 0.0708 0.0663 -0.5296 38647TIP3 H172515 7.394 9.346 1.035 0.0106 -1.3164 0.0964 38647TIP3 H272516 7.285 9.350 0.930 -0.4116 -0.3979 0.5572 38648TIP3 OH272517 1.029 3.501 4.585 -0.2812 0.6343 0.3981 38648TIP3 H172518 1.083 3.493 4.663 -1.1167 0.5454 0.9728 38648TIP3 H272519 1.068 3.574 4.536 -0.4586 1.4702 1.4640 38649TIP3 OH272520 0.185 5.913 3.286 -0.4230 -0.0859 0.3909 38649TIP3 H172521 0.135 5.937 3.364 -0.3956 0.5776 0.2087 38649TIP3 H272522 0.144 5.963 3.215 -0.0840 -0.2414 0.0827 38650TIP3 OH272523 2.185 0.812 3.954 -0.3032 -0.4324 0.1944 38650TIP3 H172524 2.271 0.827 3.992 -0.5120 -2.3684 1.5640 38650TIP3 H272525 2.203 0.765 3.872 -0.0412 -1.5478 0.8638 38651TIP3 OH272526 7.974 5.400 2.975 -0.0853 0.5073 0.0251 38651TIP3 H172527 7.982 5.360 3.062 -0.3200 1.0156 0.2839 38651TIP3 H272528 7.880 5.401 2.957 0.0069 -0.1682 -0.5093 38652TIP3 OH272529 3.959 8.399 11.575 0.0378 -0.1729 0.1224 38652TIP3 H172530 3.956 8.432 11.665 -0.2793 -0.9865 0.4203 38652TIP3 H272531 3.885 8.442 11.532 -1.7283 -2.0797 1.0846 38653TIP3 OH272532 1.926 3.697 1.813 -0.0773 -0.0977 -0.0018 38653TIP3 H172533 1.889 3.786 1.810 1.0511 0.4553 1.3386 38653TIP3 H272534 1.865 3.648 1.867 -0.0680 0.1970 0.2832 38654TIP3 OH272535 1.395 0.541 3.813 -0.1001 -0.0017 -0.2242 38654TIP3 H172536 1.408 0.634 3.799 1.2006 -0.4912 -2.7652 38654TIP3 H272537 1.476 0.511 3.855 0.1903 -0.2561 -0.9535 38655TIP3 OH272538 2.576 4.308 13.049 0.0236 0.3193 -0.2350 38655TIP3 H172539 2.483 4.331 13.042 0.3815 2.3250 0.7376 38655TIP3 H272540 2.607 4.307 12.959 -0.6302 1.1922 -0.4842 38656TIP3 OH272541 11.476 4.670 12.520 -0.3097 0.5314 -0.0129 38656TIP3 H172542 11.427 4.719 12.454 -0.7501 0.3225 0.1596 38656TIP3 H272543 11.438 4.582 12.518 0.7881 0.0462 -0.6619 38657TIP3 OH272544 2.385 8.187 1.890 -0.1221 0.0307 0.1836 38657TIP3 H172545 2.478 8.170 1.904 -0.1084 1.1868 1.8147 38657TIP3 H272546 2.355 8.226 1.972 -1.9324 0.2006 -0.5001 38658TIP3 OH272547 3.232 6.990 5.215 0.2610 0.7000 -0.0227 38658TIP3 H172548 3.198 7.000 5.304 2.2523 0.0814 0.8681 38658TIP3 H272549 3.247 6.895 5.206 1.3775 0.9107 -0.5031 38659TIP3 OH272550 2.833 1.116 12.159 -0.2049 0.5201 -0.1174 38659TIP3 H172551 2.833 1.182 12.228 0.1967 0.3945 0.0060 38659TIP3 H272552 2.742 1.088 12.152 -0.0085 -0.7263 1.5888 38660TIP3 OH272553 1.465 4.810 1.116 -0.0116 -0.1214 -0.4717 38660TIP3 H172554 1.398 4.746 1.140 0.1715 0.1750 0.8944 38660TIP3 H272555 1.418 4.872 1.060 -0.8570 0.0046 0.3483 38661TIP3 OH272556 8.916 6.746 13.654 -0.1390 -0.3350 -0.3351 38661TIP3 H172557 8.856 6.732 13.581 0.4399 1.8655 -1.3091 38661TIP3 H272558 9.002 6.723 13.620 -0.1238 -1.4815 0.4123 38662TIP3 OH272559 4.309 6.117 2.062 0.0765 0.2287 -0.3632 38662TIP3 H172560 4.399 6.088 2.080 -0.0137 0.4654 0.5006 38662TIP3 H272561 4.257 6.037 2.067 0.0541 0.2879 0.4631 38663TIP3 OH272562 4.894 1.440 1.613 0.8716 0.1092 0.3471 38663TIP3 H172563 4.833 1.366 1.612 1.1908 -0.1581 -0.3082 38663TIP3 H272564 4.980 1.400 1.618 1.0973 0.3869 -0.9394 38664TIP3 OH272565 0.900 5.488 2.374 0.4344 -0.4339 0.6419 38664TIP3 H172566 0.902 5.565 2.431 1.4291 -1.0888 1.5401 38664TIP3 H272567 0.829 5.506 2.312 -1.0907 0.0615 2.4391 38665TIP3 OH272568 11.435 10.230 0.727 -1.1442 -0.6311 -0.2837 38665TIP3 H172569 11.419 10.182 0.809 -1.8346 -0.1020 -0.1020 38665TIP3 H272570 11.511 10.186 0.689 -1.1102 -1.1963 0.4013 38666TIP3 OH272571 10.900 9.770 0.306 -0.4330 -0.1580 -0.5177 38666TIP3 H172572 10.986 9.732 0.289 -0.0475 0.9206 -1.0904 38666TIP3 H272573 10.909 9.811 0.392 -0.4170 -0.1618 -0.5176 38667TIP3 OH272574 3.021 3.182 13.551 0.0158 -0.1257 0.7191 38667TIP3 H172575 3.109 3.158 13.524 0.1824 -0.8465 1.8222 38667TIP3 H272576 2.965 3.159 13.477 0.5430 -1.3173 0.6757 38668TIP3 OH272577 4.061 2.252 0.885 0.1295 -0.2372 0.0337 38668TIP3 H172578 4.127 2.283 0.823 1.3615 0.0760 1.4469 38668TIP3 H272579 4.072 2.308 0.962 -0.5708 -1.3564 0.9850 38669TIP3 OH272580 1.556 6.168 8.885 -0.4685 0.1690 0.0044 38669TIP3 H172581 1.462 6.156 8.898 -0.2815 -1.5839 -0.0818 38669TIP3 H272582 1.564 6.189 8.792 -0.6866 -0.7635 -0.2269 38670TIP3 OH272583 1.065 1.082 0.640 0.0708 0.3645 0.2942 38670TIP3 H172584 1.138 1.101 0.581 -0.7651 0.0748 -0.8799 38670TIP3 H272585 1.059 1.159 0.697 -1.4704 2.4910 -2.5029 38671TIP3 OH272586 4.827 4.121 2.640 -0.1793 -0.7172 -0.0869 38671TIP3 H172587 4.777 4.122 2.721 -0.9940 -1.5074 -0.5604 38671TIP3 H272588 4.848 4.028 2.625 -1.7025 -0.8505 -1.7434 38672TIP3 OH272589 10.084 0.883 1.980 0.2369 0.3110 0.5026 38672TIP3 H172590 10.147 0.840 1.923 -2.8060 -2.0480 -1.4265 38672TIP3 H272591 10.114 0.865 2.069 3.0144 0.6949 -0.2597 38673TIP3 OH272592 11.255 3.787 13.141 -0.2367 0.2307 -0.6000 38673TIP3 H172593 11.263 3.853 13.072 2.8440 -1.3924 -1.9951 38673TIP3 H272594 11.242 3.705 13.094 -2.7487 -0.3986 1.0383 38674TIP3 OH272595 6.003 2.375 0.985 -0.4011 -0.0503 -0.2661 38674TIP3 H172596 5.919 2.368 1.032 -0.2411 -1.7759 -0.1672 38674TIP3 H272597 5.979 2.409 0.899 -0.9857 1.0086 0.2917 38675TIP3 OH272598 6.331 7.606 9.838 -0.3616 -0.1582 0.1449 38675TIP3 H172599 6.263 7.578 9.776 -1.3565 0.2821 1.0030 38675TIP3 H272600 6.382 7.671 9.790 -1.6834 0.8539 0.0574 38676TIP3 OH272601 1.805 2.836 11.260 0.2149 0.6104 0.3709 38676TIP3 H172602 1.718 2.867 11.286 0.0771 0.0796 0.5435 38676TIP3 H272603 1.792 2.802 11.171 0.7750 2.8338 -0.6443 38677TIP3 OH272604 5.365 7.812 11.056 -0.0682 -0.6023 -0.6260 38677TIP3 H172605 5.408 7.764 10.986 0.4053 -0.4535 -0.4400 38677TIP3 H272606 5.436 7.852 11.106 -0.4846 0.8627 -1.1662 38678TIP3 OH272607 2.648 4.016 4.313 0.3173 0.1935 -0.2062 38678TIP3 H172608 2.640 3.998 4.220 -0.2192 1.2872 -0.3851 38678TIP3 H272609 2.639 3.930 4.355 -0.6534 -0.1653 -1.1024 38679TIP3 OH272610 2.325 4.551 2.567 0.6176 -0.9596 -0.1294 38679TIP3 H172611 2.380 4.525 2.493 1.6140 0.2995 0.1472 38679TIP3 H272612 2.235 4.537 2.536 1.0421 -1.4181 -1.1997 38680TIP3 OH272613 3.013 6.729 3.899 0.6145 0.3769 0.4151 38680TIP3 H172614 3.107 6.747 3.910 0.5297 0.9445 0.2230 38680TIP3 H272615 2.991 6.767 3.814 0.1794 0.3669 0.5234 38681TIP3 OH272616 1.328 1.338 1.132 0.4744 0.8149 -0.4484 38681TIP3 H172617 1.344 1.257 1.084 0.4327 0.9965 -0.7730 38681TIP3 H272618 1.410 1.354 1.180 0.4734 0.5703 -0.3658 38682TIP3 OH272619 0.826 1.133 5.190 0.2262 0.0360 0.4680 38682TIP3 H172620 0.874 1.077 5.129 0.1517 -0.0363 0.4751 38682TIP3 H272621 0.894 1.183 5.235 0.4112 -1.0382 1.4488 38683TIP3 OH272622 0.183 10.284 12.370 0.2214 0.4198 -0.5799 38683TIP3 H172623 0.160 10.220 12.438 -0.0321 -0.2156 -1.2615 38683TIP3 H272624 0.099 10.319 12.341 0.3637 1.1815 -0.1145 38684TIP3 OH272625 4.789 5.618 0.068 -0.4245 0.2188 0.2926 38684TIP3 H172626 4.780 5.665 0.151 -0.7184 0.1401 0.3073 38684TIP3 H272627 4.867 5.564 0.080 -0.6343 -0.0173 0.6343 38685TIP3 OH272628 10.539 4.292 4.250 -0.6979 -0.7097 0.1468 38685TIP3 H172629 10.516 4.348 4.175 -0.1693 -0.7697 -0.0666 38685TIP3 H272630 10.539 4.351 4.325 -0.2037 -0.4320 -0.0690 38686TIP3 OH272631 7.821 6.743 3.183 0.2187 -0.3890 -0.3944 38686TIP3 H172632 7.784 6.724 3.270 0.2196 0.3582 -0.2247 38686TIP3 H272633 7.890 6.807 3.199 -0.2318 0.2671 -1.0201 38687TIP3 OH272634 4.889 9.607 3.057 -0.1262 0.1790 -0.1880 38687TIP3 H172635 4.897 9.600 2.962 2.3167 -1.7587 0.0474 38687TIP3 H272636 4.953 9.674 3.081 1.5976 -1.5143 0.2388 38688TIP3 OH272637 1.911 6.333 0.051 -0.4564 -0.0806 0.1794 38688TIP3 H172638 1.965 6.411 0.058 -0.0801 -0.3509 0.3376 38688TIP3 H272639 1.850 6.339 0.125 -0.3589 0.0101 0.2522 38689TIP3 OH272640 7.314 0.216 12.004 0.6228 0.1979 0.3913 38689TIP3 H172641 7.263 0.214 12.085 0.6367 1.6138 0.4524 38689TIP3 H272642 7.404 0.208 12.032 0.5185 -1.3589 0.3504 38690TIP3 OH272643 0.024 7.822 1.451 0.2696 -0.0412 -0.5582 38690TIP3 H172644 -0.065 7.853 1.431 -0.1907 -0.2189 1.0971 38690TIP3 H272645 0.079 7.898 1.434 0.0115 -0.2801 -2.8123 38691TIP3 OH272646 3.514 10.058 0.252 0.0594 -0.1854 0.2095 38691TIP3 H172647 3.510 10.127 0.185 1.0009 0.3799 0.7248 38691TIP3 H272648 3.536 10.104 0.333 1.4454 -1.1700 0.4225 38692TIP3 OH272649 0.738 1.005 0.281 0.2850 0.3151 0.1569 38692TIP3 H172650 0.722 0.913 0.263 1.3806 0.1036 0.1919 38692TIP3 H272651 0.822 1.024 0.240 1.1304 0.7291 1.9617 38693TIP3 OH272652 4.680 2.742 12.213 -0.1660 -0.3889 0.1825 38693TIP3 H172653 4.662 2.686 12.137 -0.5487 -1.1031 0.7929 38693TIP3 H272654 4.776 2.745 12.218 -0.1422 -1.0927 0.2165 38694TIP3 OH272655 2.072 4.565 4.530 0.2049 0.2042 -0.5423 38694TIP3 H172656 2.084 4.611 4.613 -0.5319 1.1032 -0.9179 38694TIP3 H272657 2.000 4.504 4.546 -1.0958 1.5577 -0.9495 38695TIP3 OH272658 8.451 10.273 2.685 -0.1526 0.1083 -0.3131 38695TIP3 H172659 8.394 10.351 2.683 -0.9026 -0.3794 0.7758 38695TIP3 H272660 8.407 10.214 2.746 -0.0453 -1.5296 -1.7470 38696TIP3 OH272661 8.924 0.616 0.498 -0.1044 0.4372 -0.1495 38696TIP3 H172662 8.953 0.525 0.507 -0.4321 0.2815 -0.6370 38696TIP3 H272663 8.834 0.609 0.465 0.4184 0.9440 -1.7522 38697TIP3 OH272664 3.970 1.463 4.456 -0.2082 -0.1776 0.0354 38697TIP3 H172665 4.033 1.440 4.525 -0.4207 -0.6989 0.0600 38697TIP3 H272666 3.998 1.550 4.427 -0.8361 0.5997 1.6030 38698TIP3 OH272667 1.660 2.879 2.833 -0.1695 -0.2249 -0.4025 38698TIP3 H172668 1.746 2.837 2.828 0.8888 1.6512 0.9566 38698TIP3 H272669 1.615 2.834 2.904 1.2166 1.2398 1.5150 38699TIP3 OH272670 3.655 7.830 4.062 -0.0561 -0.1039 0.4171 38699TIP3 H172671 3.712 7.763 4.099 -0.4032 -1.0903 -0.7421 38699TIP3 H272672 3.708 7.872 3.993 -0.6447 -0.9448 -0.5836 38700TIP3 OH272673 7.714 0.479 4.128 -0.1029 -0.0548 -0.0983 38700TIP3 H172674 7.651 0.552 4.129 1.1897 1.1177 -0.7763 38700TIP3 H272675 7.660 0.401 4.140 -1.7328 0.8794 -0.9683 38701TIP3 OH272676 3.212 7.086 11.525 -0.0384 0.0557 -0.2111 38701TIP3 H172677 3.222 7.180 11.509 2.3840 -0.2548 -0.9368 38701TIP3 H272678 3.236 7.076 11.618 1.6950 -0.0215 -0.6224 38702TIP3 OH272679 4.212 2.655 3.529 0.6199 -0.8103 0.1985 38702TIP3 H172680 4.163 2.665 3.611 -0.7548 2.6225 -0.8252 38702TIP3 H272681 4.147 2.622 3.467 0.1772 1.2781 -0.5489 38703TIP3 OH272682 6.170 3.987 2.494 0.8033 0.4334 -0.5067 38703TIP3 H172683 6.122 3.928 2.553 0.4588 0.2666 -0.9530 38703TIP3 H272684 6.261 3.980 2.523 0.8349 -0.6368 -0.8061 38704TIP3 OH272685 5.321 3.757 12.588 0.2360 0.1588 -0.4647 38704TIP3 H172686 5.267 3.681 12.567 -0.6496 0.4649 0.6215 38704TIP3 H272687 5.396 3.749 12.529 -1.0522 -0.1744 -2.1548 38705TIP3 OH272688 3.227 11.148 4.313 -0.0318 0.0882 -0.2647 38705TIP3 H172689 3.234 11.242 4.293 0.3466 0.1795 0.2866 38705TIP3 H272690 3.314 11.123 4.344 0.2610 -0.7614 -1.6782 38706TIP3 OH272691 0.689 5.540 4.712 -0.1842 0.3378 -0.3639 38706TIP3 H172692 0.595 5.525 4.715 -0.3785 1.5308 -0.0485 38706TIP3 H272693 0.724 5.490 4.786 -0.7929 1.3470 0.6287 38707TIP3 OH272694 5.020 3.181 1.507 -0.0503 0.5627 0.4425 38707TIP3 H172695 5.064 3.132 1.438 -1.3233 0.5239 -0.3628 38707TIP3 H272696 5.091 3.208 1.566 1.1653 1.1900 -1.2250 38708TIP3 OH272697 8.362 2.888 4.897 -0.1159 0.4324 -0.6153 38708TIP3 H172698 8.345 2.982 4.902 -0.3928 0.3785 -0.4730 38708TIP3 H272699 8.444 2.876 4.945 -1.5483 0.2413 1.9886 38709TIP3 OH272700 11.467 10.815 0.075 0.7556 0.1692 0.3242 38709TIP3 H172701 11.534 10.760 0.033 1.9178 -0.7663 3.1342 38709TIP3 H272702 11.389 10.760 0.077 0.0158 0.9896 -2.3003 38710TIP3 OH272703 8.015 1.097 2.973 0.0593 -0.1583 -0.0561 38710TIP3 H172704 8.014 1.024 3.035 1.3493 -0.7253 -0.6696 38710TIP3 H272705 7.965 1.166 3.016 -0.5290 -1.1355 0.8638 38711TIP3 OH272706 1.841 1.196 4.695 0.1679 0.0640 -0.1407 38711TIP3 H172707 1.891 1.240 4.763 -0.4492 -0.4510 0.6590 38711TIP3 H272708 1.852 1.103 4.715 -2.2806 -0.0557 0.9344 38712TIP3 OH272709 2.368 3.240 2.120 -0.8756 0.2709 0.3824 38712TIP3 H172710 2.358 3.325 2.164 0.5666 0.0448 1.2084 38712TIP3 H272711 2.289 3.192 2.143 -1.2183 1.0065 0.8013 38713TIP3 OH272712 10.563 2.174 0.696 0.2310 -0.1856 0.3626 38713TIP3 H172713 10.530 2.262 0.713 1.2108 0.1612 0.5489 38713TIP3 H272714 10.525 2.150 0.611 0.4558 0.6761 0.0080 38714TIP3 OH272715 3.799 3.569 11.081 -0.1808 0.2033 0.6132 38714TIP3 H172716 3.889 3.552 11.053 -0.5370 -1.3113 0.3038 38714TIP3 H272717 3.809 3.617 11.163 0.8942 0.9931 0.0595 38715TIP3 OH272718 9.063 11.217 11.646 0.3732 -0.3417 0.0893 38715TIP3 H172719 9.126 11.149 11.668 -0.2475 -0.9812 -0.0604 38715TIP3 H272720 9.007 11.178 11.578 -0.9419 -0.2589 1.0734 38716TIP3 OH272721 4.470 7.828 11.429 -0.5606 -0.0769 -0.8991 38716TIP3 H172722 4.375 7.831 11.422 -0.9156 -3.0501 1.0151 38716TIP3 H272723 4.499 7.781 11.351 -0.7571 -0.1938 -0.9008 38717TIP3 OH272724 5.532 6.187 4.345 -0.3619 -0.0121 0.2055 38717TIP3 H172725 5.609 6.237 4.372 -0.4933 -0.2815 1.1417 38717TIP3 H272726 5.565 6.123 4.282 0.4936 -1.0843 1.6640 38718TIP3 OH272727 7.117 2.243 0.547 -0.0153 0.2248 -0.5411 38718TIP3 H172728 7.198 2.259 0.596 -1.1732 0.4796 1.3635 38718TIP3 H272729 7.140 2.265 0.456 2.3279 -0.7277 -0.2410 38719TIP3 OH272730 8.782 4.178 0.471 -0.2198 0.4988 0.5962 38719TIP3 H172731 8.825 4.106 0.517 0.2801 1.5167 1.7779 38719TIP3 H272732 8.853 4.225 0.427 -0.6739 -0.3630 -1.1342 38720TIP3 OH272733 3.169 4.029 2.045 -0.7789 0.4238 -0.1499 38720TIP3 H172734 3.228 4.070 2.109 -0.4405 0.0736 -0.2318 38720TIP3 H272735 3.177 3.935 2.062 -0.1105 0.2668 -1.1802 38721TIP3 OH272736 0.085 8.075 1.799 0.4070 -0.4624 -0.2144 38721TIP3 H172737 -0.003 8.112 1.804 0.9546 1.2245 -1.7269 38721TIP3 H272738 0.087 8.007 1.866 -1.1149 1.3668 1.8082 38722TIP3 OH272739 5.894 1.627 3.163 0.3946 -0.6258 0.1525 38722TIP3 H172740 5.976 1.626 3.114 0.8403 -1.2909 0.8851 38722TIP3 H272741 5.831 1.583 3.106 -0.3043 2.5531 -1.7561 38723TIP3 OH272742 7.259 2.177 2.998 -0.0898 -0.7711 0.2340 38723TIP3 H172743 7.287 2.268 2.987 -1.1508 -0.4394 0.2059 38723TIP3 H272744 7.247 2.145 2.908 -1.0862 -0.4977 0.2639 38724TIP3 OH272745 2.638 6.705 4.001 0.2966 -0.5303 0.3456 38724TIP3 H172746 2.710 6.642 4.001 0.1074 -0.7443 -0.2767 38724TIP3 H272747 2.560 6.653 4.018 -0.0691 -0.7130 -1.7489 38725TIP3 OH272748 4.682 0.912 4.842 -0.2131 -0.1258 -0.1291 38725TIP3 H172749 4.622 0.966 4.893 -0.4771 -0.0564 -0.5146 38725TIP3 H272750 4.703 0.838 4.900 -0.9968 -0.3724 -0.1541 38726TIP3 OH272751 1.036 2.438 11.766 0.0254 0.1502 -0.1577 38726TIP3 H172752 1.083 2.431 11.849 1.7548 -0.1572 -1.1020 38726TIP3 H272753 1.011 2.530 11.761 0.3121 0.2720 0.5011 38727TIP3 OH272754 3.412 6.537 2.743 -0.0829 0.2882 -0.4531 38727TIP3 H172755 3.342 6.478 2.715 0.9099 -1.8503 1.3171 38727TIP3 H272756 3.475 6.535 2.671 0.5823 -1.9903 0.1140 38728TIP3 OH272757 3.319 6.989 3.714 -0.6401 -1.1383 0.1881 38728TIP3 H172758 3.368 7.071 3.720 0.2346 -1.6152 -0.2793 38728TIP3 H272759 3.245 7.010 3.657 -1.4158 -0.2241 1.4631 38729TIP3 OH272760 8.978 7.199 2.758 -0.3746 0.6335 0.3653 38729TIP3 H172761 8.969 7.224 2.850 2.0782 1.5688 0.4366 38729TIP3 H272762 9.004 7.106 2.761 -1.6834 0.2612 0.5212 38730TIP3 OH272763 2.432 0.923 3.513 -0.8344 -0.3756 -0.2011 38730TIP3 H172764 2.416 1.007 3.557 -2.3832 0.1127 -1.6332 38730TIP3 H272765 2.448 0.862 3.585 -0.5466 0.9613 0.9124 38731TIP3 OH272766 3.234 10.479 12.267 0.1436 0.0248 -0.3934 38731TIP3 H172767 3.263 10.409 12.209 -0.6814 0.4292 -1.3440 38731TIP3 H272768 3.158 10.442 12.313 0.8610 -0.3313 0.5288 38732TIP3 OH272769 3.354 1.682 4.141 -0.1846 -1.0861 0.2699 38732TIP3 H172770 3.331 1.765 4.183 -1.4383 -0.9099 -0.7055 38732TIP3 H272771 3.433 1.702 4.091 -1.1147 -0.1146 -0.9030 38733TIP3 OH272772 4.809 1.101 11.534 -0.2840 0.0967 0.1932 38733TIP3 H172773 4.833 1.012 11.559 -0.4675 0.5082 1.9135 38733TIP3 H272774 4.714 1.097 11.519 -0.0885 -0.2756 -1.1092 38734TIP3 OH272775 10.411 5.331 13.322 -0.1171 -0.4025 -0.3650 38734TIP3 H172776 10.446 5.248 13.354 -1.4556 -1.2536 -1.0573 38734TIP3 H272777 10.319 5.314 13.305 -1.3323 2.1623 2.7418 38735TIP3 OH272778 1.754 0.565 2.653 0.2094 -0.6191 0.2171 38735TIP3 H172779 1.702 0.625 2.600 2.3334 2.5734 1.4773 38735TIP3 H272780 1.689 0.521 2.708 -1.5512 -0.3773 -1.5404 38736TIP3 OH272781 9.675 1.872 3.749 0.5045 0.6787 -0.6064 38736TIP3 H172782 9.613 1.871 3.675 -0.5096 1.9512 0.1674 38736TIP3 H272783 9.757 1.901 3.710 0.1621 0.6839 -1.3567 38737TIP3 OH272784 2.474 2.443 2.730 -0.0290 -0.3378 0.0300 38737TIP3 H172785 2.380 2.452 2.716 0.0585 -0.5895 -0.7425 38737TIP3 H272786 2.481 2.399 2.815 -0.6765 -2.4926 -0.9760 38738TIP3 OH272787 4.796 3.089 0.907 -0.4674 -0.5386 0.0953 38738TIP3 H172788 4.791 3.131 0.821 -0.8567 -1.3342 -0.2850 38738TIP3 H272789 4.840 3.153 0.963 0.6769 -0.3957 -0.9335 38739TIP3 OH272790 3.847 3.450 12.928 0.1358 0.4288 -0.4791 38739TIP3 H172791 3.900 3.392 12.873 0.2781 -0.2071 0.3093 38739TIP3 H272792 3.846 3.534 12.881 0.6901 0.0518 -1.1791 38740TIP3 OH272793 3.478 2.874 1.764 -0.1444 0.3123 0.6177 38740TIP3 H172794 3.425 2.944 1.803 0.7426 1.0956 0.4672 38740TIP3 H272795 3.493 2.813 1.836 -0.7462 0.3811 0.8108 38741TIP3 OH272796 7.806 6.706 9.953 0.3021 -0.2999 -0.6772 38741TIP3 H172797 7.829 6.620 9.987 -1.4133 0.0012 1.5182 38741TIP3 H272798 7.882 6.761 9.972 0.4398 -0.7832 0.2255 38742TIP3 OH272799 0.468 7.092 3.640 -0.0230 -0.0327 0.0319 38742TIP3 H172800 0.442 7.157 3.705 0.6078 -1.5064 1.8575 38742TIP3 H272801 0.511 7.143 3.570 -0.3489 1.5707 0.9570 38743TIP3 OH272802 4.823 5.699 0.624 0.1484 0.5255 0.2342 38743TIP3 H172803 4.904 5.647 0.621 -0.1848 -0.0728 1.0842 38743TIP3 H272804 4.849 5.783 0.662 0.4468 0.4827 0.1264 38744TIP3 OH272805 4.523 10.546 3.245 0.5931 0.4623 0.1096 38744TIP3 H172806 4.498 10.635 3.268 -1.0640 0.1928 -0.5192 38744TIP3 H272807 4.514 10.496 3.327 0.4930 0.6590 0.2185 38745TIP3 OH272808 4.481 9.677 1.993 0.4552 0.0680 -0.5043 38745TIP3 H172809 4.561 9.724 1.969 -0.6946 2.1469 -0.4467 38745TIP3 H272810 4.504 9.631 2.074 0.9111 2.7444 0.9883 38746TIP3 OH272811 8.860 4.859 4.026 -0.1699 -0.1226 -0.1101 38746TIP3 H172812 8.837 4.865 4.118 -0.3910 -1.1517 -0.0910 38746TIP3 H272813 8.780 4.830 3.982 0.2221 -0.6877 -0.4691 38747TIP3 OH272814 0.435 4.159 13.172 0.1218 -0.2416 -0.1103 38747TIP3 H172815 0.492 4.143 13.097 -0.3221 0.5356 -0.6297 38747TIP3 H272816 0.491 4.203 13.236 0.1912 0.2320 -0.4919 38748TIP3 OH272817 6.647 7.383 3.186 0.3300 0.2326 -0.6215 38748TIP3 H172818 6.588 7.364 3.113 -0.3886 2.4394 -0.7060 38748TIP3 H272819 6.672 7.475 3.173 2.7686 -0.2378 0.1556 38749TIP3 OH272820 4.435 0.212 2.421 0.0403 -0.5574 0.1579 38749TIP3 H172821 4.379 0.223 2.498 0.6389 0.6478 0.4513 38749TIP3 H272822 4.438 0.118 2.406 1.3562 -1.0295 2.7379 38750TIP3 OH272823 0.991 8.695 1.823 0.0335 0.6211 0.1033 38750TIP3 H172824 1.045 8.625 1.787 1.1934 0.7305 1.5480 38750TIP3 H272825 0.902 8.674 1.794 0.4803 -0.9755 -0.2045 38751TIP3 OH272826 1.516 5.047 3.836 0.1843 -0.6250 -0.0345 38751TIP3 H172827 1.591 4.991 3.851 0.6841 -0.1451 -0.6350 38751TIP3 H272828 1.443 4.987 3.820 0.4741 -1.0941 0.4065 38752TIP3 OH272829 0.225 3.649 12.214 -0.1350 -0.0734 -0.4197 38752TIP3 H172830 0.229 3.553 12.210 2.9706 -0.0464 -0.6351 38752TIP3 H272831 0.275 3.678 12.137 -1.7163 1.7758 -0.8338 38753TIP3 OH272832 6.211 6.199 1.060 0.1023 -0.0211 0.0446 38753TIP3 H172833 6.145 6.181 0.993 -0.3529 2.6575 -0.3273 38753TIP3 H272834 6.255 6.279 1.030 1.8114 -0.3226 1.5576 38754TIP3 OH272835 5.015 2.465 1.906 0.5720 -0.0513 -0.3922 38754TIP3 H172836 5.092 2.509 1.940 0.8096 1.0039 -2.2033 38754TIP3 H272837 4.990 2.515 1.828 -2.0541 -0.2444 0.2330 38755TIP3 OH272838 1.367 10.369 10.056 0.4265 -0.3652 0.0457 38755TIP3 H172839 1.449 10.329 10.085 0.8371 1.6882 1.9752 38755TIP3 H272840 1.380 10.462 10.071 -1.9024 0.1241 -0.6416 38756TIP3 OH272841 5.035 4.074 0.341 -0.0277 -0.2212 -0.5502 38756TIP3 H172842 5.011 4.141 0.405 0.9303 0.4602 -0.8855 38756TIP3 H272843 5.059 4.123 0.262 -0.3648 -1.0127 -1.1649 38757TIP3 OH272844 6.510 2.690 3.800 0.2890 0.4734 -0.1562 38757TIP3 H172845 6.574 2.637 3.753 1.2631 1.5538 -0.1090 38757TIP3 H272846 6.538 2.686 3.891 -2.4338 -2.7996 0.6892 38758TIP3 OH272847 6.454 5.035 3.131 0.3963 0.0692 0.0131 38758TIP3 H172848 6.384 5.066 3.073 -0.6907 -1.9510 0.1473 38758TIP3 H272849 6.484 4.954 3.091 0.5557 -0.6686 1.5512 38759TIP3 OH272850 11.408 3.988 4.573 -0.1395 -0.4111 0.1283 38759TIP3 H172851 11.321 3.953 4.589 -0.4239 1.0934 2.3473 38759TIP3 H272852 11.467 3.920 4.604 -0.5654 -0.8122 0.0697 38760TIP3 OH272853 4.891 11.529 0.835 -0.6119 -0.3769 0.0029 38760TIP3 H172854 4.985 11.533 0.850 -0.7588 1.0629 0.7421 38760TIP3 H272855 4.867 11.438 0.853 0.6556 -0.7922 -0.3538 38761TIP3 OH272856 3.798 5.514 3.372 -0.6557 -0.0486 -0.5029 38761TIP3 H172857 3.841 5.429 3.358 -1.2494 -0.8399 1.9855 38761TIP3 H272858 3.870 5.577 3.372 0.4564 -1.1605 2.0173 38762TIP3 OH272859 5.934 7.399 1.335 0.1612 -0.2275 0.2071 38762TIP3 H172860 5.841 7.380 1.349 -0.3815 1.5868 -0.6507 38762TIP3 H272861 5.964 7.436 1.418 0.5153 -2.0613 0.9475 38763TIP3 OH272862 10.013 4.117 3.055 -0.9033 -0.7772 0.0001 38763TIP3 H172863 10.109 4.111 3.046 -0.8485 1.2046 -1.5020 38763TIP3 H272864 9.998 4.207 3.084 -2.3861 -0.0925 -2.5655 38764TIP3 OH272865 7.194 10.961 13.148 -0.2603 0.0208 0.4369 38764TIP3 H172866 7.190 11.041 13.096 -0.5339 -0.3240 -0.0866 38764TIP3 H272867 7.144 10.981 13.227 -1.0225 0.1076 -0.0560 38765TIP3 OH272868 5.837 8.981 1.222 0.2848 -0.5998 -0.0293 38765TIP3 H172869 5.910 9.040 1.205 0.8254 -1.3147 -0.2818 38765TIP3 H272870 5.860 8.901 1.175 -0.5530 -0.9216 0.0871 38766TIP3 OH272871 6.062 9.639 3.285 0.5228 -0.2720 0.0623 38766TIP3 H172872 5.969 9.617 3.289 0.5641 -0.3949 0.5101 38766TIP3 H272873 6.064 9.731 3.261 0.2439 -0.0033 1.0046 38767TIP3 OH272874 5.688 1.371 3.462 0.4236 -1.0748 0.0358 38767TIP3 H172875 5.700 1.465 3.472 1.8119 -1.3949 1.8112 38767TIP3 H272876 5.603 1.353 3.502 0.3148 -0.6180 0.0089 38768TIP3 OH272877 9.110 0.074 2.887 0.3735 -0.0483 0.5993 38768TIP3 H172878 9.100 0.167 2.910 -1.5283 -0.1677 0.4280 38768TIP3 H272879 9.126 0.075 2.792 -2.2111 0.0681 0.0883 38769TIP3 OH272880 2.420 3.740 11.530 -0.8297 0.0247 0.1131 38769TIP3 H172881 2.387 3.731 11.441 -0.2103 1.0010 -0.2367 38769TIP3 H272882 2.516 3.738 11.521 -0.7189 1.5845 0.5471 38770TIP3 OH272883 6.702 8.672 4.005 0.4734 0.0438 0.2518 38770TIP3 H172884 6.680 8.605 3.940 0.8810 -0.5239 0.6836 38770TIP3 H272885 6.646 8.746 3.983 0.0616 -0.4159 -0.2825 38771TIP3 OH272886 11.494 7.284 2.068 0.7291 -0.0851 0.7412 38771TIP3 H172887 11.447 7.323 2.142 -0.2030 -0.9637 0.6450 38771TIP3 H272888 11.486 7.349 1.998 -0.5881 -0.2993 0.6541 38772TIP3 OH272889 9.567 6.743 0.395 -0.4489 -0.1675 0.1328 38772TIP3 H172890 9.611 6.741 0.310 2.0957 0.9318 1.3311 38772TIP3 H272891 9.544 6.651 0.411 0.5207 -0.6460 -1.0079 38773TIP3 OH272892 8.457 1.625 13.289 0.1295 -0.5393 -0.4807 38773TIP3 H172893 8.389 1.690 13.306 0.5563 -0.4204 0.9181 38773TIP3 H272894 8.495 1.652 13.206 -1.8664 -0.9280 -1.5974 38774TIP3 OH272895 9.901 3.801 12.378 0.9409 -0.5032 -0.4125 38774TIP3 H172896 9.841 3.815 12.452 0.4728 0.4376 -0.9500 38774TIP3 H272897 9.936 3.713 12.392 2.0231 0.2034 1.7402 38775TIP3 OH272898 5.090 1.386 4.314 -0.7306 -0.4635 -0.0449 38775TIP3 H172899 5.028 1.370 4.242 0.8250 -1.6030 -1.2043 38775TIP3 H272900 5.176 1.369 4.276 0.1189 -1.8329 2.2503 38776TIP3 OH272901 2.351 9.901 0.881 -0.1607 -0.4163 0.0786 38776TIP3 H172902 2.385 9.814 0.859 -0.6316 -0.6377 0.2143 38776TIP3 H272903 2.426 9.959 0.871 0.3931 -0.9765 0.8833 38777TIP3 OH272904 3.323 4.031 4.816 0.0675 1.1455 -0.1661 38777TIP3 H172905 3.254 4.026 4.882 -0.3551 0.4866 -0.6386 38777TIP3 H272906 3.360 3.942 4.814 -1.4416 0.4869 -2.3867 38778TIP3 OH272907 6.640 3.493 0.218 -0.0315 0.0294 0.8125 38778TIP3 H172908 6.727 3.529 0.234 -0.4156 2.7782 -2.3227 38778TIP3 H272909 6.582 3.542 0.276 0.1621 0.1037 0.9448 38779TIP3 OH272910 0.314 8.044 4.766 0.0931 -0.1541 0.3892 38779TIP3 H172911 0.252 8.032 4.694 -0.1763 1.6903 0.2658 38779TIP3 H272912 0.365 8.121 4.741 2.1262 -1.3463 0.7268 38780TIP3 OH272913 11.134 5.667 3.796 -0.6565 0.2142 -0.0917 38780TIP3 H172914 11.059 5.609 3.796 -0.6553 0.0794 2.5204 38780TIP3 H272915 11.132 5.709 3.882 2.4701 -0.1306 0.2796 38781TIP3 OH272916 1.414 4.244 4.524 0.0007 -0.4352 -0.6310 38781TIP3 H172917 1.460 4.208 4.448 1.6412 -2.5284 1.2459 38781TIP3 H272918 1.476 4.237 4.596 -1.2427 2.1624 0.8475 38782TIP3 OH272919 10.118 0.601 3.210 -0.2355 0.3369 0.0860 38782TIP3 H172920 10.140 0.539 3.279 2.1013 0.6650 -0.2595 38782TIP3 H272921 10.093 0.545 3.135 -0.3407 -0.0986 0.4415 38783TIP3 OH272922 10.148 2.334 3.067 -0.3013 0.1923 0.2206 38783TIP3 H172923 10.198 2.254 3.048 0.5408 0.6739 0.3496 38783TIP3 H272924 10.165 2.390 2.991 0.7144 1.0033 1.0296 38784TIP3 OH272925 2.314 6.559 2.582 0.6445 -0.7137 0.1242 38784TIP3 H172926 2.220 6.560 2.599 0.2560 -1.2373 -1.6823 38784TIP3 H272927 2.348 6.488 2.637 0.1932 0.1874 1.6043 38785TIP3 OH272928 4.297 5.618 1.515 0.2392 0.2189 -0.0255 38785TIP3 H172929 4.279 5.701 1.560 0.4343 -0.2192 0.8768 38785TIP3 H272930 4.261 5.551 1.573 -2.7393 -0.2275 -2.1383 38786TIP3 OH272931 1.215 2.974 4.419 0.6898 -0.3026 0.7717 38786TIP3 H172932 1.150 2.913 4.454 0.3465 0.3459 1.3027 38786TIP3 H272933 1.264 3.003 4.496 1.2390 -0.3554 0.4463 38787TIP3 OH272934 10.895 2.596 11.615 -0.4999 -0.0973 0.4074 38787TIP3 H172935 10.822 2.548 11.656 -1.1021 -0.6953 -1.2870 38787TIP3 H272936 10.953 2.527 11.584 -0.8884 0.2583 -1.1891 38788TIP3 OH272937 1.984 11.633 4.708 -0.2386 -0.5453 -0.1845 38788TIP3 H172938 2.064 11.627 4.759 0.1445 0.0350 -0.6977 38788TIP3 H272939 1.961 11.542 4.689 0.7769 -0.7014 -0.7476 38789TIP3 OH272940 2.187 0.403 5.107 0.2060 0.7505 -0.3609 38789TIP3 H172941 2.220 0.493 5.111 1.1885 0.3795 0.5308 38789TIP3 H272942 2.208 0.366 5.193 0.4794 -0.5495 -0.9522 38790TIP3 OH272943 2.608 0.393 3.085 0.1754 0.1326 -0.3434 38790TIP3 H172944 2.554 0.473 3.090 -0.5997 -0.4251 0.5484 38790TIP3 H272945 2.548 0.322 3.107 0.7626 -0.7576 -1.5250 38791TIP3 OH272946 10.636 3.639 2.837 -0.0154 0.2227 0.2540 38791TIP3 H172947 10.601 3.716 2.882 0.8575 1.7311 -1.4992 38791TIP3 H272948 10.702 3.603 2.896 1.3995 2.3831 0.0989 38792TIP3 OH272949 4.723 0.517 2.808 -0.6561 0.2342 0.5267 38792TIP3 H172950 4.815 0.492 2.801 -0.7374 0.2850 -1.0878 38792TIP3 H272951 4.716 0.598 2.757 -1.4035 0.8318 1.5230 38793TIP3 OH272952 0.967 3.225 3.493 -0.3211 0.3709 -0.3668 38793TIP3 H172953 0.938 3.204 3.404 -2.9210 0.8548 0.2947 38793TIP3 H272954 0.981 3.140 3.534 -0.2804 0.1310 -0.8656 38794TIP3 OH272955 2.144 4.718 3.204 0.6636 0.0401 0.5846 38794TIP3 H172956 2.081 4.759 3.263 0.0671 0.9789 -0.6586 38794TIP3 H272957 2.227 4.719 3.252 0.3426 1.3909 1.1421 38795TIP3 OH272958 0.845 4.157 0.718 -0.3408 0.3182 -0.6579 38795TIP3 H172959 0.776 4.183 0.657 -1.0611 -1.7506 -0.7871 38795TIP3 H272960 0.805 4.165 0.805 -0.3525 0.2831 -0.6599 38796TIP3 OH272961 11.141 9.237 3.423 -0.4969 0.4858 0.2407 38796TIP3 H172962 11.059 9.190 3.440 -0.2669 0.7374 2.3969 38796TIP3 H272963 11.196 9.175 3.377 -0.4336 -1.2041 2.4390 38797TIP3 OH272964 1.700 4.951 1.947 -1.1704 0.1604 -0.1045 38797TIP3 H172965 1.723 4.936 2.039 0.0208 0.6981 -0.2884 38797TIP3 H272966 1.630 4.889 1.929 -0.0408 -1.3880 0.6036 38798TIP3 OH272967 4.654 5.422 3.221 -0.1462 0.1575 -0.1124 38798TIP3 H172968 4.715 5.425 3.295 -0.1611 -0.9000 -0.0366 38798TIP3 H272969 4.570 5.448 3.258 -0.6018 -2.2817 0.7661 38799TIP3 OH272970 1.040 2.599 3.787 0.2223 0.6150 -0.2504 38799TIP3 H172971 1.078 2.672 3.836 2.3472 0.6200 -1.7551 38799TIP3 H272972 1.089 2.522 3.817 0.2084 0.3216 -0.9652 38800TIP3 OH272973 1.655 1.192 2.099 -0.2977 0.5640 0.4547 38800TIP3 H172974 1.619 1.256 2.037 -2.0984 0.5527 1.4313 38800TIP3 H272975 1.579 1.148 2.135 0.8457 -1.0702 0.9627 38801TIP3 OH272976 3.467 4.666 10.489 -0.2113 -0.3914 0.2543 38801TIP3 H172977 3.535 4.726 10.520 1.0444 -1.0433 -1.0995 38801TIP3 H272978 3.396 4.723 10.459 0.2982 0.3658 0.4695 38802TIP3 OH272979 3.624 1.664 4.488 0.0818 -0.1208 -0.3572 38802TIP3 H172980 3.680 1.663 4.566 -0.4441 -0.9662 0.0282 38802TIP3 H272981 3.562 1.593 4.503 0.2990 -0.6402 -1.7994 38803TIP3 OH272982 1.766 7.151 1.467 -0.4266 -0.2760 -0.0485 38803TIP3 H172983 1.798 7.202 1.393 -1.8125 -0.3743 -0.7545 38803TIP3 H272984 1.781 7.207 1.543 0.2463 0.1793 -0.5081 38804TIP3 OH272985 5.510 8.606 13.227 -0.0987 -0.4044 -0.3897 38804TIP3 H172986 5.468 8.608 13.313 -0.7159 0.6288 -0.7086 38804TIP3 H272987 5.529 8.697 13.207 -0.2007 -0.6115 -1.4819 38805TIP3 OH272988 10.572 2.577 4.804 0.2572 0.2657 0.0960 38805TIP3 H172989 10.565 2.609 4.895 1.2403 0.0228 0.2733 38805TIP3 H272990 10.489 2.600 4.764 0.2439 1.4309 0.7383 38806TIP3 OH272991 2.510 1.182 4.422 -0.4478 0.7713 0.1472 38806TIP3 H172992 2.455 1.167 4.499 -0.6595 0.0309 -0.1434 38806TIP3 H272993 2.504 1.102 4.371 2.0676 0.0345 0.8287 38807TIP3 OH272994 3.015 6.739 2.223 -0.3025 -0.9373 -0.3749 38807TIP3 H172995 2.989 6.823 2.185 0.6611 -0.6092 -0.3218 38807TIP3 H272996 2.972 6.738 2.309 -0.0272 -0.3263 -0.2214 38808TIP3 OH272997 9.868 5.461 10.065 -0.3030 0.2927 -0.5675 38808TIP3 H172998 9.848 5.367 10.065 2.1280 -0.2956 -1.2973 38808TIP3 H272999 9.846 5.490 9.977 -0.8641 0.3779 -0.4035 38809TIP3 OH273000 3.743 1.761 4.778 -0.7005 0.5130 0.4717 38809TIP3 H173001 3.669 1.822 4.776 0.5781 2.1170 -0.9526 38809TIP3 H273002 3.817 1.814 4.808 0.3376 -0.5050 -0.1930 38810TIP3 OH273003 1.153 5.096 4.264 0.7060 -0.0511 0.2929 38810TIP3 H173004 1.217 5.163 4.240 0.6307 -0.6026 -1.6303 38810TIP3 H273005 1.070 5.131 4.232 0.4318 -0.4414 0.5626 38811TIP3 OH273006 10.507 5.756 11.320 -0.3003 0.0831 0.8012 38811TIP3 H173007 10.443 5.752 11.391 -0.5169 0.5267 0.6334 38811TIP3 H273008 10.576 5.814 11.354 -0.4137 0.3115 0.6434 38812TIP3 OH273009 3.333 10.547 2.093 -0.2145 0.3092 0.0293 38812TIP3 H173010 3.362 10.473 2.147 -1.4447 -0.5839 -0.4634 38812TIP3 H273011 3.414 10.587 2.061 0.5321 0.4047 1.8843 38813TIP3 OH273012 0.036 1.643 4.602 -0.2471 0.3599 0.2251 38813TIP3 H173013 0.066 1.704 4.535 -0.2982 1.6065 1.2934 38813TIP3 H273014 -0.057 1.663 4.613 -0.4253 -0.3794 0.1206 38814TIP3 OH273015 6.778 6.600 1.543 -0.3066 -0.1343 -0.2664 38814TIP3 H173016 6.758 6.590 1.450 1.3753 -0.6490 -0.6052 38814TIP3 H273017 6.792 6.693 1.555 0.8771 -0.2254 -0.8577 38815TIP3 OH273018 4.827 11.221 0.104 -0.8139 0.2186 0.1992 38815TIP3 H173019 4.836 11.315 0.089 -0.7805 0.1539 -0.1813 38815TIP3 H273020 4.732 11.207 0.110 -0.8907 0.0567 -1.1838 38816TIP3 OH273021 6.773 6.785 3.162 0.4512 -0.1355 -0.0933 38816TIP3 H173022 6.786 6.807 3.255 -0.6299 -0.5629 0.1762 38816TIP3 H273023 6.848 6.730 3.141 0.6884 -0.0733 0.5405 38817TIP3 OH273024 2.532 2.691 2.944 -0.0107 -0.0863 0.8883 38817TIP3 H173025 2.595 2.640 2.893 0.3806 1.2108 0.0081 38817TIP3 H273026 2.463 2.714 2.881 -1.2222 -1.2168 1.7627 38818TIP3 OH273027 0.279 0.440 2.839 -0.3842 0.0020 0.3817 38818TIP3 H173028 0.210 0.457 2.776 0.7743 -1.2406 -1.3056 38818TIP3 H273029 0.291 0.523 2.884 -2.5389 0.4021 0.3231 38819TIP3 OH273030 4.883 9.182 12.920 0.1220 -0.5138 0.1387 38819TIP3 H173031 4.958 9.147 12.968 1.5609 -0.7853 -2.1296 38819TIP3 H273032 4.919 9.206 12.834 -1.8155 2.0786 -0.0486 38820TIP3 OH273033 10.329 2.312 10.575 0.1069 -0.3727 0.3235 38820TIP3 H173034 10.401 2.255 10.550 -0.4461 -0.8569 -0.1916 38820TIP3 H273035 10.250 2.264 10.549 -0.3749 2.0244 -3.3637 38821TIP3 OH273036 10.017 1.808 3.698 1.0897 -0.2424 0.4528 38821TIP3 H173037 10.055 1.728 3.663 1.0061 -0.2068 0.2774 38821TIP3 H273038 10.019 1.870 3.624 0.0282 -0.4587 0.2144 38822TIP3 OH273039 4.292 6.164 10.023 -0.0000 0.2305 -0.1115 38822TIP3 H173040 4.235 6.199 10.092 0.5717 -1.3691 1.2169 38822TIP3 H273041 4.298 6.236 9.960 -2.3559 0.9539 0.3625 38823TIP3 OH273042 3.026 1.566 3.161 0.5041 -0.2177 -0.5964 38823TIP3 H173043 3.011 1.552 3.255 -1.5248 1.1870 -0.6432 38823TIP3 H273044 3.108 1.615 3.156 0.8087 -0.5993 0.4024 38824TIP3 OH273045 3.593 1.872 4.025 -0.4784 -1.1422 -0.4749 38824TIP3 H173046 3.668 1.826 3.986 0.1895 0.7357 -1.5759 38824TIP3 H273047 3.623 1.897 4.112 -0.1336 -1.1331 -0.5946 38825TIP3 OH273048 6.735 0.834 4.687 -0.2765 0.3387 -0.2299 38825TIP3 H173049 6.781 0.751 4.696 -3.0489 -1.3422 -0.3657 38825TIP3 H273050 6.793 0.899 4.726 1.4945 -1.8308 0.9195 38826TIP3 OH273051 9.070 3.936 12.836 -0.4803 -0.6311 -0.0674 38826TIP3 H173052 9.005 3.960 12.902 0.1255 -2.0399 1.1141 38826TIP3 H273053 9.042 3.981 12.757 -2.7455 -1.0033 0.4649 38827TIP3 OH273054 6.014 8.999 0.493 -0.7155 0.0353 0.0114 38827TIP3 H173055 6.108 8.983 0.502 -0.6093 -2.4010 -3.4245 38827TIP3 H273056 5.974 8.946 0.562 0.4060 -0.7076 0.1296 38828TIP3 OH273057 3.829 2.695 2.513 -0.7019 0.3118 -0.1368 38828TIP3 H173058 3.921 2.693 2.537 -0.3516 -1.0004 -1.4248 38828TIP3 H273059 3.788 2.753 2.577 0.8437 0.1644 1.0324 38829TIP3 OH273060 0.511 1.324 3.452 0.0801 0.3135 0.6949 38829TIP3 H173061 0.543 1.374 3.377 1.3231 -0.1486 0.8878 38829TIP3 H273062 0.448 1.382 3.494 0.3764 1.1188 0.0594 38830TIP3 OH273063 4.453 3.367 4.890 -0.6156 0.0519 0.2503 38830TIP3 H173064 4.386 3.435 4.883 0.0534 0.7870 0.8068 38830TIP3 H273065 4.480 3.369 4.982 0.0110 -0.3817 0.0817 38831TIP3 OH273066 5.066 4.454 4.682 0.4209 0.2551 -0.0124 38831TIP3 H173067 5.079 4.369 4.640 -1.1509 -0.3326 0.6624 38831TIP3 H273068 4.972 4.460 4.697 0.7107 1.3208 1.6257 38832TIP3 OH273069 4.940 6.694 2.292 -0.6090 -0.2433 0.1738 38832TIP3 H173070 4.900 6.659 2.213 0.2625 -1.4686 0.2506 38832TIP3 H273071 4.889 6.656 2.364 -0.8725 0.2069 0.2345 38833TIP3 OH273072 2.321 7.201 0.797 0.1044 -0.6973 -0.4431 38833TIP3 H173073 2.296 7.276 0.742 -1.9421 -0.3408 0.8807 38833TIP3 H273074 2.238 7.160 0.821 1.0747 -2.1268 0.6461 38834TIP3 OH273075 1.168 0.676 1.355 -0.1262 -0.8077 -0.3778 38834TIP3 H173076 1.183 0.582 1.343 0.7808 -0.4243 -3.1381 38834TIP3 H273077 1.091 0.695 1.302 -0.0122 0.0785 -0.2440 38835TIP3 OH273078 1.260 9.594 13.246 0.4768 -0.7518 0.5309 38835TIP3 H173079 1.250 9.531 13.318 0.3858 -0.1877 1.0229 38835TIP3 H273080 1.353 9.590 13.224 0.3368 -1.6081 0.0365 38836TIP3 OH273081 8.760 8.357 1.741 -0.0655 -0.0241 -0.5608 38836TIP3 H173082 8.746 8.426 1.807 0.7867 -0.1980 -0.1913 38836TIP3 H273083 8.792 8.282 1.791 1.2711 0.0594 -1.2548 38837TIP3 OH273084 8.901 3.808 1.403 -0.1572 -0.5798 0.1269 38837TIP3 H173085 8.927 3.754 1.329 -1.8107 -2.7900 1.0308 38837TIP3 H273086 8.809 3.829 1.386 0.5273 2.4344 -0.3882 38838TIP3 OH273087 3.896 6.659 3.789 0.7421 0.3928 0.3501 38838TIP3 H173088 3.982 6.642 3.750 0.7036 -0.0372 0.4506 38838TIP3 H273089 3.872 6.747 3.758 1.0861 0.3930 0.0877 38839TIP3 OH273090 5.064 6.771 0.575 -0.2670 -0.3976 -0.1081 38839TIP3 H173091 5.092 6.742 0.662 0.1522 -0.2762 -0.2010 38839TIP3 H273092 5.015 6.697 0.540 3.0734 -2.1860 -1.4510 38840TIP3 OH273093 4.500 4.583 3.574 -0.1215 -0.5318 -0.3255 38840TIP3 H173094 4.582 4.546 3.606 0.8905 1.5547 -0.3370 38840TIP3 H273095 4.473 4.645 3.642 -0.5184 0.3729 -1.2708 38841TIP3 OH273096 8.580 6.663 2.802 -0.5374 -1.1330 0.3008 38841TIP3 H173097 8.591 6.724 2.874 1.8347 0.0728 -0.9591 38841TIP3 H273098 8.640 6.591 2.820 0.1606 -0.7673 -0.5027 38842TIP3 OH273099 3.196 5.075 2.157 -0.0614 0.0655 0.6647 38842TIP3 H173100 3.283 5.087 2.121 -1.4032 3.1257 -2.0913 38842TIP3 H273101 3.144 5.041 2.084 -1.7639 1.1752 1.2809 38843TIP3 OH273102 1.736 7.206 13.461 -0.0030 0.1479 0.0628 38843TIP3 H173103 1.818 7.239 13.498 -1.0626 1.7513 1.1097 38843TIP3 H273104 1.710 7.272 13.397 -0.0887 -0.7637 -0.8759 38844TIP3 OH273105 9.764 5.309 3.592 0.3147 0.1998 0.4010 38844TIP3 H173106 9.703 5.284 3.661 -0.4205 -0.8296 -0.5719 38844TIP3 H273107 9.709 5.351 3.526 0.8860 0.5190 0.1230 38845TIP3 OH273108 6.470 8.872 3.900 -0.5020 -0.5811 -0.3447 38845TIP3 H173109 6.480 8.965 3.919 -0.0917 -0.7021 0.0462 38845TIP3 H273110 6.494 8.863 3.807 -0.7389 -0.2708 -0.4376 38846TIP3 OH273111 1.806 3.488 1.289 0.4400 -0.0177 -0.8391 38846TIP3 H173112 1.890 3.443 1.289 0.9064 0.8202 -1.8370 38846TIP3 H273113 1.814 3.553 1.359 1.1281 0.9322 -1.7694 38847TIP3 OH273114 0.892 5.908 9.068 0.1119 -0.0486 0.4003 38847TIP3 H173115 0.967 5.963 9.089 0.4283 -0.0311 -0.7440 38847TIP3 H273116 0.865 5.935 8.981 -0.9755 -0.3452 0.6243 38848TIP3 OH273117 9.544 4.945 11.812 0.0823 0.2082 -0.0121 38848TIP3 H173118 9.617 4.952 11.752 0.4458 0.0171 0.4016 38848TIP3 H273119 9.581 4.963 11.898 -0.0894 -1.0766 0.3555 38849TIP3 OH273120 2.213 10.632 1.842 -0.3223 0.1866 -0.0430 38849TIP3 H173121 2.303 10.605 1.861 -0.1675 0.8906 0.2430 38849TIP3 H273122 2.173 10.554 1.802 -0.0779 -0.6829 1.3315 38850TIP3 OH273123 3.988 6.064 1.298 0.0734 0.7897 -0.0606 38850TIP3 H173124 4.048 5.994 1.325 -1.3074 -0.2353 0.5265 38850TIP3 H273125 3.928 6.022 1.237 -0.2439 1.6990 -0.3917 38851TIP3 OH273126 3.243 3.784 0.569 0.1261 -0.0367 -0.2203 38851TIP3 H173127 3.173 3.760 0.630 1.6287 -1.6666 0.9380 38851TIP3 H273128 3.323 3.780 0.621 1.0981 2.2054 -1.4038 38852TIP3 OH273129 8.678 6.318 2.366 -0.4338 0.4328 0.4604 38852TIP3 H173130 8.617 6.391 2.354 -0.5354 0.1892 -0.6186 38852TIP3 H273131 8.670 6.295 2.458 -0.2284 1.9278 0.8716 38853TIP3 OH273132 3.042 5.310 2.493 0.7905 0.3981 -0.2576 38853TIP3 H173133 3.026 5.228 2.447 1.5006 0.7931 -1.2599 38853TIP3 H273134 3.022 5.378 2.429 -2.1221 1.1592 1.2591 38854TIP3 OH273135 9.972 9.692 13.236 -0.1712 -0.4941 -0.1136 38854TIP3 H173136 10.051 9.686 13.183 -1.3086 1.3082 -2.1639 38854TIP3 H273137 9.983 9.772 13.288 0.6685 -1.9265 2.0680 38855TIP3 OH273138 7.649 11.504 3.613 -0.8340 0.7073 -0.2213 38855TIP3 H173139 7.555 11.514 3.596 -0.6460 0.7165 -1.3153 38855TIP3 H273140 7.690 11.573 3.561 -0.2759 1.4169 1.1008 38856TIP3 OH273141 4.514 6.761 0.039 -0.2599 0.1743 -0.4140 38856TIP3 H173142 4.601 6.755 -0.001 -0.2786 -4.6233 -0.3281 38856TIP3 H273143 4.531 6.779 0.132 0.5273 0.3062 -0.5776 38857TIP3 OH273144 10.644 4.247 4.966 -0.0340 -0.4651 -0.6782 38857TIP3 H173145 10.557 4.223 4.935 0.7006 -2.0093 -1.7089 38857TIP3 H273146 10.704 4.202 4.906 1.4764 -0.1001 0.4798 38858TIP3 OH273147 0.660 4.300 4.475 0.3272 -0.5651 -0.1267 38858TIP3 H173148 0.708 4.376 4.508 0.3861 -0.2661 -0.8688 38858TIP3 H273149 0.644 4.246 4.552 0.8261 -0.0974 0.3140 38859TIP3 OH273150 7.544 9.366 3.378 0.1900 -0.4717 0.0264 38859TIP3 H173151 7.507 9.392 3.463 1.9982 0.9275 0.4627 38859TIP3 H273152 7.469 9.358 3.320 -0.9840 -0.2494 1.4509 38860TIP3 OH273153 2.422 5.924 0.628 0.3958 -0.3073 0.1176 38860TIP3 H173154 2.489 5.893 0.688 -0.9440 -0.5162 1.5426 38860TIP3 H273155 2.402 6.013 0.658 1.5463 0.6178 -1.6488 38861TIP3 OH273156 9.344 2.997 12.680 0.1138 -0.1850 -0.1776 38861TIP3 H173157 9.305 3.011 12.766 0.0496 -1.6512 0.0589 38861TIP3 H273158 9.316 2.908 12.655 1.1327 -0.2479 -1.1697 38862TIP3 OH273159 5.157 0.914 2.682 0.7930 0.0147 0.4201 38862TIP3 H173160 5.214 0.990 2.695 1.1422 -0.4057 1.4183 38862TIP3 H273161 5.128 0.890 2.770 1.9899 -2.0079 0.3209 38863TIP3 OH273162 5.449 2.821 12.494 -0.2205 0.2471 -0.3520 38863TIP3 H173163 5.383 2.889 12.481 -0.4453 -0.0062 -0.5151 38863TIP3 H273164 5.522 2.867 12.537 -0.5698 0.4854 -0.0100 38864TIP3 OH273165 11.538 2.997 1.398 -0.1943 -0.0986 0.3500 38864TIP3 H173166 11.604 3.060 1.428 -0.4296 -0.0714 0.8216 38864TIP3 H273167 11.455 3.032 1.431 -0.4050 -0.3280 0.0738 38865TIP3 OH273168 2.831 7.271 3.326 0.1653 0.6033 -0.4726 38865TIP3 H173169 2.751 7.242 3.369 -0.8095 0.4561 -2.3068 38865TIP3 H273170 2.852 7.355 3.369 -1.2304 0.8763 -0.2752 38866TIP3 OH273171 3.343 7.799 12.771 0.0833 -0.8275 0.0503 38866TIP3 H173172 3.396 7.875 12.791 -0.0943 -1.1880 2.2270 38866TIP3 H273173 3.354 7.785 12.677 5.2435 -1.9040 0.5190 38867TIP3 OH273174 3.684 6.090 2.681 0.1806 -0.0892 0.4288 38867TIP3 H173175 3.631 6.067 2.758 0.5340 0.2899 0.7930 38867TIP3 H273176 3.622 6.089 2.608 -0.7589 2.0963 1.1030 38868TIP3 OH273177 2.922 8.903 2.163 0.7316 0.3554 0.0983 38868TIP3 H173178 2.896 8.967 2.230 -1.4387 -0.3841 0.0473 38868TIP3 H273179 2.969 8.955 2.098 0.5998 1.5750 0.9311 38869TIP3 OH273180 11.408 8.384 2.967 -0.0099 0.4253 0.1871 38869TIP3 H173181 11.467 8.342 3.029 -1.1363 -0.2832 0.8081 38869TIP3 H273182 11.325 8.391 3.013 -0.7256 0.3966 -1.0432 38870TIP3 OH273183 4.899 6.665 8.723 0.6053 0.3474 -0.4505 38870TIP3 H173184 4.859 6.609 8.657 0.7975 -1.5704 0.9729 38870TIP3 H273185 4.982 6.692 8.684 -0.1958 1.0272 -1.7930 38871TIP3 OH273186 7.116 9.493 3.585 0.4934 -0.0945 0.5292 38871TIP3 H173187 7.128 9.571 3.531 0.9416 -0.3666 0.2330 38871TIP3 H273188 7.109 9.421 3.522 -3.3325 0.0555 0.5618 38872TIP3 OH273189 2.648 6.360 4.216 0.0896 0.1817 0.7167 38872TIP3 H173190 2.610 6.370 4.303 -2.3040 0.6589 -0.3077 38872TIP3 H273191 2.686 6.445 4.196 -2.2354 1.1393 0.0767 38873TIP3 OH273192 5.074 8.848 0.099 -0.4871 -0.4995 0.3062 38873TIP3 H173193 5.157 8.887 0.071 -0.9926 1.7829 1.6860 38873TIP3 H273194 5.035 8.915 0.156 -4.1673 -0.6701 -1.7717 38874TIP3 OH273195 2.783 0.035 3.201 -0.1521 0.2994 0.6333 38874TIP3 H173196 2.827 0.119 3.189 -0.0655 0.4640 1.9011 38874TIP3 H273197 2.711 0.036 3.139 -0.1388 1.3055 0.6179 38875TIP3 OH273198 1.082 2.950 12.191 -0.0610 -0.1039 0.1361 38875TIP3 H173199 1.056 3.042 12.185 -1.9880 -0.5180 1.4181 38875TIP3 H273200 1.042 2.909 12.115 -2.6347 -0.5693 1.6375 38876TIP3 OH273201 8.381 5.256 4.628 0.2189 -0.0991 -0.7135 38876TIP3 H173202 8.327 5.178 4.618 2.1885 -1.4093 -1.7688 38876TIP3 H273203 8.419 5.271 4.542 2.0421 0.3336 0.1072 38877TIP3 OH273204 1.301 2.127 2.457 -0.6856 -0.3278 0.3817 38877TIP3 H173205 1.392 2.102 2.448 -0.9067 -1.6338 1.4597 38877TIP3 H273206 1.253 2.066 2.402 -0.9341 0.2707 -0.0798 38878TIP3 OH273207 2.575 5.075 3.616 0.3985 0.6566 0.3860 38878TIP3 H173208 2.622 5.000 3.580 1.4034 1.3811 0.1185 38878TIP3 H273209 2.644 5.132 3.651 -0.1037 2.4166 -1.2798 38879TIP3 OH273210 3.570 7.302 0.335 -0.7937 -0.4247 -0.2728 38879TIP3 H173211 3.530 7.387 0.357 -0.8895 -0.1079 -1.5988 38879TIP3 H273212 3.626 7.282 0.410 -2.9063 -0.5668 1.3703 38880TIP3 OH273213 8.308 4.236 4.178 0.6319 -0.4626 -0.9373 38880TIP3 H173214 8.300 4.142 4.192 0.4874 -0.1106 1.9411 38880TIP3 H273215 8.234 4.258 4.121 -1.3205 -1.6933 0.9615 38881TIP3 OH273216 3.436 1.942 1.273 -0.5658 -0.1184 0.5605 38881TIP3 H173217 3.475 2.026 1.298 0.8353 -1.1498 2.0631 38881TIP3 H273218 3.418 1.950 1.180 0.5169 1.4886 0.4574 38882TIP3 OH273219 1.995 6.641 9.298 -0.2925 0.3878 -0.6455 38882TIP3 H173220 1.985 6.735 9.315 0.9057 0.2766 0.9058 38882TIP3 H273221 1.934 6.599 9.359 0.1186 0.1263 -0.4099 38883TIP3 OH273222 6.241 4.554 0.949 0.0025 -0.0513 -0.0142 38883TIP3 H173223 6.203 4.479 0.995 0.0675 -0.6252 -0.8689 38883TIP3 H273224 6.174 4.622 0.953 -0.5024 -0.5297 -0.1725 38884TIP3 OH273225 7.759 7.355 1.364 0.4016 0.0301 0.4781 38884TIP3 H173226 7.838 7.408 1.370 -0.3853 1.1728 1.0116 38884TIP3 H273227 7.722 7.357 1.452 -1.2918 1.2054 -0.2279 38885TIP3 OH273228 4.424 3.321 3.482 -0.1091 -0.3503 0.0872 38885TIP3 H173229 4.372 3.372 3.420 -1.0708 -0.5010 0.7436 38885TIP3 H273230 4.465 3.252 3.428 -1.8375 -1.1812 -0.2421 38886TIP3 OH273231 4.974 4.504 13.055 -0.5651 0.3721 -0.3852 38886TIP3 H173232 5.032 4.427 13.055 -1.0974 -0.0446 0.5642 38886TIP3 H273233 5.034 4.578 13.061 -0.0093 0.0900 -1.7939 38887TIP3 OH273234 8.295 5.007 1.024 0.6568 -0.1454 -0.1214 38887TIP3 H173235 8.348 4.996 1.103 -0.0286 -0.2675 0.3293 38887TIP3 H273236 8.246 4.925 1.017 -0.1553 0.3151 -0.0098 38888TIP3 OH273237 3.084 2.546 4.608 -0.3056 0.4069 -0.5535 38888TIP3 H173238 3.161 2.571 4.660 -1.5798 0.6744 1.3162 38888TIP3 H273239 3.095 2.592 4.525 2.4016 -0.9549 -1.0690 38889TIP3 OH273240 2.991 5.183 4.292 -0.2813 -0.9628 -0.5237 38889TIP3 H173241 2.953 5.187 4.380 0.5574 1.0054 -0.2061 38889TIP3 H273242 3.028 5.095 4.286 0.4142 -0.8552 1.4401 38890TIP3 OH273243 3.171 0.462 4.879 0.2466 0.1805 0.0639 38890TIP3 H173244 3.182 0.473 4.973 0.8104 0.3471 -0.0196 38890TIP3 H273245 3.260 0.462 4.844 0.0990 -1.0300 -0.3523 38891TIP3 OH273246 3.514 7.523 12.233 0.2520 -0.2911 0.1058 38891TIP3 H173247 3.547 7.602 12.191 1.2563 -0.9020 -0.2688 38891TIP3 H273248 3.451 7.486 12.170 0.2969 -0.1640 -0.0137 38892TIP3 OH273249 7.835 7.836 12.980 -0.1146 -0.3154 0.0287 38892TIP3 H173250 7.911 7.885 12.947 -1.4857 0.4945 -2.1552 38892TIP3 H273251 7.768 7.903 12.994 -0.7850 -1.1402 0.9051 38893TIP3 OH273252 0.219 5.598 1.913 0.0341 -0.0108 0.0527 38893TIP3 H173253 0.140 5.650 1.898 0.0454 0.0124 0.0737 38893TIP3 H273254 0.243 5.616 2.004 1.4821 1.9254 -0.6558 38894TIP3 OH273255 10.277 4.701 3.247 -0.2102 -0.1611 0.0281 38894TIP3 H173256 10.306 4.609 3.246 -1.4903 -0.6299 1.3579 38894TIP3 H273257 10.318 4.738 3.325 -0.8205 -0.0214 0.2925 38895TIP3 OH273258 10.112 6.205 10.595 -0.1994 -0.0757 -0.9536 38895TIP3 H173259 10.065 6.165 10.522 -1.4837 -1.1405 0.4060 38895TIP3 H273260 10.111 6.139 10.664 -2.3879 2.1690 1.3834 38896TIP3 OH273261 6.191 5.129 4.436 -0.2142 0.1209 -0.3727 38896TIP3 H173262 6.222 5.040 4.420 1.7916 0.3529 1.7405 38896TIP3 H273263 6.263 5.185 4.406 -0.3564 0.8975 0.6768 38897TIP3 OH273264 3.520 8.291 13.228 0.2114 -0.3361 0.1197 38897TIP3 H173265 3.482 8.256 13.147 -0.3540 0.2070 0.1441 38897TIP3 H273266 3.445 8.304 13.286 0.6270 -0.7899 0.7592 38898TIP3 OH273267 1.632 3.842 4.154 0.2400 -0.6777 0.1759 38898TIP3 H173268 1.617 3.917 4.211 2.8982 0.2254 -0.2052 38898TIP3 H273269 1.582 3.771 4.194 -2.5163 1.2624 0.4378 38899TIP3 OH273270 1.586 5.775 2.616 -0.0850 -0.0330 0.6465 38899TIP3 H173271 1.672 5.742 2.590 -0.9866 -2.0048 0.0176 38899TIP3 H273272 1.602 5.820 2.699 1.7077 0.5802 0.0187 38900TIP3 OH273273 6.231 0.499 0.525 -0.1586 0.4190 0.0627 38900TIP3 H173274 6.180 0.516 0.446 -2.0108 0.6023 1.2436 38900TIP3 H273275 6.285 0.577 0.536 1.7614 -0.4711 -2.1387 38901TIP3 OH273276 5.949 9.796 12.938 0.5990 0.0400 0.2890 38901TIP3 H173277 5.990 9.710 12.948 -0.2475 -0.4809 -0.5599 38901TIP3 H273278 6.001 9.841 12.872 -0.1533 -0.6177 -0.7824 38902TIP3 OH273279 4.971 4.685 0.950 0.8332 -1.2002 -0.3412 38902TIP3 H173280 4.920 4.717 1.025 -0.0266 -0.7184 -1.1089 38902TIP3 H273281 5.010 4.604 0.981 -1.5292 -2.3566 -0.1335 38903TIP3 OH273282 2.023 7.089 3.161 1.0616 0.4198 0.8847 38903TIP3 H173283 2.002 7.154 3.093 -1.6266 -0.4456 0.7690 38903TIP3 H273284 2.118 7.077 3.155 1.1627 1.8491 -1.3515 38904TIP3 OH273285 9.082 4.739 4.322 0.2566 0.1884 0.2285 38904TIP3 H173286 9.120 4.666 4.371 -0.1555 -0.5974 -0.5919 38904TIP3 H273287 9.044 4.698 4.245 1.0573 1.4119 -0.8599 38905TIP3 OH273288 7.898 9.849 3.322 -0.0401 -0.2502 0.3134 38905TIP3 H173289 7.884 9.886 3.235 -1.0376 -1.8842 -0.2746 38905TIP3 H273290 7.992 9.853 3.336 0.0336 0.8749 -0.4467 38906TIP3 OH273291 0.702 5.001 2.108 -0.0646 -0.3033 -0.6471 38906TIP3 H173292 0.699 4.959 2.021 1.8329 0.3126 -1.0639 38906TIP3 H273293 0.727 5.091 2.090 -0.3624 0.0212 0.5095 38907TIP3 OH273294 5.964 2.121 2.998 -0.5293 0.6066 -0.1102 38907TIP3 H173295 5.936 2.205 3.033 2.1014 2.6097 -2.3500 38907TIP3 H273296 5.909 2.108 2.920 -0.8377 0.2758 0.1560 38908TIP3 OH273297 1.199 7.584 2.818 0.1019 0.2201 -0.1190 38908TIP3 H173298 1.192 7.640 2.742 0.0216 -0.5477 -0.6907 38908TIP3 H273299 1.110 7.576 2.851 0.2076 0.9526 0.3572 38909TIP3 OH273300 1.685 11.492 4.945 0.6879 0.1083 -0.5662 38909TIP3 H173301 1.660 11.422 5.006 1.2166 0.4136 0.0069 38909TIP3 H273302 1.620 11.560 4.960 1.1036 0.3849 0.0200 38910TIP3 OH273303 2.717 0.397 13.344 -0.1351 0.3999 0.1931 38910TIP3 H173304 2.658 0.373 13.416 0.7054 1.6521 1.3459 38910TIP3 H273305 2.688 0.343 13.271 -0.5333 -1.5220 1.6740 38911TIP3 OH273306 1.772 5.306 4.940 0.0244 0.6212 -0.2802 38911TIP3 H173307 1.848 5.278 4.991 0.2335 -0.0014 -0.9125 38911TIP3 H273308 1.803 5.381 4.889 -0.3542 1.6358 0.9327 38912TIP3 OH273309 8.699 2.972 4.015 0.0616 -1.1693 -0.6024 38912TIP3 H173310 8.794 2.970 4.008 0.3404 1.1499 1.3087 38912TIP3 H273311 8.671 3.042 3.957 -0.3316 -0.9344 -0.1421 38913TIP3 OH273312 10.990 4.832 13.642 -0.8704 0.0057 0.5792 38913TIP3 H173313 10.947 4.765 13.589 1.0749 -0.6977 -0.2044 38913TIP3 H273314 11.004 4.906 13.582 -0.1873 -0.1348 0.5539 38914TIP3 OH273315 3.264 4.922 11.369 -0.1518 0.1625 -0.0428 38914TIP3 H173316 3.231 4.926 11.279 -0.1656 0.6394 -0.0169 38914TIP3 H273317 3.290 4.830 11.381 -1.5588 -0.2473 -0.0234 38915TIP3 OH273318 10.303 9.541 2.244 0.0687 -0.5127 -0.1758 38915TIP3 H173319 10.356 9.614 2.213 1.3200 -1.2689 0.1018 38915TIP3 H273320 10.223 9.545 2.193 0.3867 0.6740 -0.6007 38916TIP3 OH273321 1.204 7.987 12.331 0.9354 -0.3777 0.2802 38916TIP3 H173322 1.208 8.083 12.333 -2.8153 -0.0763 1.1636 38916TIP3 H273323 1.286 7.961 12.289 3.1471 3.0605 1.9127 38917TIP3 OH273324 0.294 7.250 2.033 0.2322 -0.4735 0.6630 38917TIP3 H173325 0.269 7.260 2.125 3.9053 0.9718 1.6832 38917TIP3 H273326 0.291 7.339 1.998 2.2253 -0.4320 0.4730 38918TIP3 OH273327 2.343 3.462 12.665 -0.5584 -0.3563 0.1734 38918TIP3 H173328 2.335 3.470 12.760 1.9224 -1.6734 0.5747 38918TIP3 H273329 2.285 3.389 12.642 -0.1484 -0.9123 0.8857 38919TIP3 OH273330 4.505 1.457 4.056 -0.1577 0.1238 0.1297 38919TIP3 H173331 4.490 1.540 4.010 2.5115 1.0019 0.6935 38919TIP3 H273332 4.532 1.396 3.988 -2.0392 -0.3238 -0.2733 38920TIP3 OH273333 11.051 4.218 2.972 -0.5211 -0.0154 -0.5648 38920TIP3 H173334 11.007 4.297 3.003 1.1383 1.7298 -2.3579 38920TIP3 H273335 11.039 4.220 2.877 0.7349 -1.1728 -0.7747 38921TIP3 OH273336 5.305 0.991 8.896 0.3450 0.1196 0.2727 38921TIP3 H173337 5.310 1.065 8.835 1.0391 1.4504 1.8688 38921TIP3 H273338 5.389 0.994 8.943 0.5948 -2.0124 0.0399 38922TIP3 OH273339 8.925 0.311 1.928 0.0474 -0.8593 0.1082 38922TIP3 H173340 8.847 0.288 1.876 0.3741 0.0688 -0.8280 38922TIP3 H273341 8.902 0.392 1.972 -0.2156 -1.6324 1.4260 38923TIP3 OH273342 3.541 2.132 1.975 -0.3580 0.5807 0.2194 38923TIP3 H173343 3.471 2.170 2.028 0.1346 1.1877 0.4435 38923TIP3 H273344 3.578 2.207 1.927 -0.7544 0.0519 -0.9300 38924TIP3 OH273345 5.320 0.179 3.903 -0.2483 -0.1135 -0.1380 38924TIP3 H173346 5.363 0.140 3.980 1.5867 -0.0848 -1.0812 38924TIP3 H273347 5.262 0.246 3.939 0.5127 -0.1512 1.2265 38925TIP3 OH273348 8.635 8.235 10.009 0.0785 0.1611 0.5957 38925TIP3 H173349 8.672 8.309 9.961 -2.4407 1.0281 -0.1308 38925TIP3 H273350 8.700 8.165 9.998 0.4558 0.8546 -2.6039 38926TIP3 OH273351 4.068 5.325 1.475 0.3786 0.9663 0.9129 38926TIP3 H173352 4.125 5.368 1.539 1.0828 0.5756 0.5551 38926TIP3 H273353 4.104 5.237 1.465 0.0193 0.8796 0.3055 38927TIP3 OH273354 5.024 2.839 4.369 -0.2044 -0.2219 -0.3257 38927TIP3 H173355 5.001 2.863 4.459 -1.2228 0.7976 -0.8236 38927TIP3 H273356 4.966 2.766 4.348 1.2732 -1.6504 0.4145 38928TIP3 OH273357 3.530 8.265 3.449 -0.4536 -0.2124 0.8954 38928TIP3 H173358 3.531 8.361 3.441 -0.3776 -0.2574 0.3371 38928TIP3 H273359 3.549 8.234 3.361 -0.5752 -0.7457 1.0564 38929TIP3 OH273360 8.378 3.331 3.861 0.0384 -0.1024 0.9763 38929TIP3 H173361 8.315 3.315 3.932 0.6545 -0.5921 1.4360 38929TIP3 H273362 8.405 3.421 3.874 -0.9145 0.2674 0.4814 38930TIP3 OH273363 7.287 11.194 2.155 -0.1519 -0.3533 0.2770 38930TIP3 H173364 7.368 11.232 2.122 -0.2295 -0.9939 -0.7209 38930TIP3 H273365 7.310 11.105 2.180 -0.3436 -0.2297 0.9030 38931TIP3 OH273366 1.371 3.174 4.228 0.2431 0.3233 -0.6878 38931TIP3 H173367 1.291 3.138 4.266 0.7847 -1.9206 -1.5528 38931TIP3 H273368 1.374 3.139 4.139 2.2824 0.1583 -0.6088 38932TIP3 OH273369 4.719 10.558 3.953 -0.3621 -0.0918 0.0433 38932TIP3 H173370 4.762 10.586 3.872 -1.0703 1.7249 0.2377 38932TIP3 H273371 4.649 10.622 3.966 -1.7948 -1.7575 0.8339 38933TIP3 OH273372 5.693 2.308 0.582 -0.4719 0.3752 -1.3334 38933TIP3 H173373 5.778 2.277 0.612 -0.9451 -0.2774 -0.6387 38933TIP3 H273374 5.703 2.319 0.487 0.7575 1.5317 -1.1118 38934TIP3 OH273375 3.338 1.576 3.060 -0.3261 -0.6469 0.3498 38934TIP3 H173376 3.386 1.493 3.052 -0.2941 -0.6788 0.8449 38934TIP3 H273377 3.269 1.569 2.994 1.2044 0.0259 -1.4149 38935TIP3 OH273378 7.967 10.465 10.311 0.2794 0.2837 -0.3181 38935TIP3 H173379 7.991 10.391 10.366 -0.1461 0.4049 0.0414 38935TIP3 H273380 8.037 10.471 10.246 1.8160 1.2487 1.2899 38936TIP3 OH273381 2.975 5.974 9.160 0.2756 0.1641 0.2766 38936TIP3 H173382 2.994 5.880 9.166 0.9083 0.2700 0.0718 38936TIP3 H273383 2.993 5.996 9.069 -0.3068 0.3948 0.2168 38937TIP3 OH273384 4.895 2.297 11.174 -0.4988 -0.1845 -0.4714 38937TIP3 H173385 4.800 2.299 11.180 -0.5196 -2.1207 0.9020 38937TIP3 H273386 4.924 2.373 11.225 -1.3023 -1.6752 2.4016 38938TIP3 OH273387 5.376 6.947 2.367 0.3323 -0.1243 0.2195 38938TIP3 H173388 5.377 6.907 2.280 0.3970 -0.2891 0.2955 38938TIP3 H273389 5.309 6.898 2.415 -2.0263 1.9771 -0.6805 38939TIP3 OH273390 3.007 2.845 5.087 -0.3320 -0.0217 -0.2445 38939TIP3 H173391 3.102 2.833 5.097 -0.2354 0.8420 0.0050 38939TIP3 H273392 2.982 2.781 5.020 0.2524 -0.9389 0.3879 38940TIP3 OH273393 8.288 9.366 2.395 0.3523 -0.1865 0.1181 38940TIP3 H173394 8.247 9.451 2.412 0.5536 -0.0038 -0.2936 38940TIP3 H273395 8.382 9.384 2.396 0.4858 -0.7884 2.0519 38941TIP3 OH273396 9.421 7.702 12.844 -0.0627 -0.1670 0.0509 38941TIP3 H173397 9.505 7.680 12.884 1.1495 -0.8961 -2.6505 38941TIP3 H273398 9.356 7.682 12.911 1.8184 -1.1064 1.6814 38942TIP3 OH273399 2.570 0.890 11.206 0.0826 0.1374 0.0187 38942TIP3 H173400 2.526 0.958 11.155 -0.1077 -0.3301 -0.4561 38942TIP3 H273401 2.650 0.931 11.238 -0.3230 0.7659 0.2435 38943TIP3 OH273402 5.238 0.052 3.677 -0.5223 0.4162 -0.3551 38943TIP3 H173403 5.289 0.091 3.748 -1.1822 1.6396 -0.5315 38943TIP3 H273404 5.298 0.051 3.602 -0.5480 1.3024 -0.4025 38944TIP3 OH273405 6.178 6.126 1.650 0.3564 0.2950 -0.4169 38944TIP3 H173406 6.119 6.077 1.593 -1.4143 1.1323 0.6091 38944TIP3 H273407 6.264 6.090 1.631 -0.5643 -1.5947 -1.3451 38945TIP3 OH273408 7.293 7.223 9.939 -0.3587 0.3970 0.1983 38945TIP3 H173409 7.372 7.260 9.977 -0.6148 -0.6155 1.7807 38945TIP3 H273410 7.239 7.197 10.014 -2.2485 1.1323 -0.8142 38946TIP3 OH273411 3.083 5.637 1.889 -0.1532 -0.1097 -0.1599 38946TIP3 H173412 3.135 5.593 1.956 -0.5747 -0.6520 -0.1855 38946TIP3 H273413 3.090 5.581 1.812 0.2732 0.4764 -0.5610 38947TIP3 OH273414 6.655 8.790 2.927 0.7277 0.0079 0.3198 38947TIP3 H173415 6.630 8.707 2.887 1.5438 -0.4133 0.6779 38947TIP3 H273416 6.616 8.787 3.014 0.3955 0.1911 0.1802 38948TIP3 OH273417 10.936 3.017 13.218 -0.7686 0.3457 0.0240 38948TIP3 H173418 10.963 3.066 13.295 -0.2180 -1.8676 1.3222 38948TIP3 H273419 10.992 2.939 13.217 -1.7585 -0.4258 -1.7723 38949TIP3 OH273420 10.846 3.988 3.560 0.2100 -0.0706 -0.5006 38949TIP3 H173421 10.773 3.982 3.498 -0.7800 -2.8665 0.7922 38949TIP3 H273422 10.922 3.957 3.511 -0.5557 -2.2165 -0.4401 38950TIP3 OH273423 3.925 3.495 4.429 0.6661 0.4151 -0.6858 38950TIP3 H173424 4.012 3.465 4.403 1.1959 0.3844 1.0020 38950TIP3 H273425 3.906 3.445 4.509 -0.0609 1.7902 0.0327 38951TIP3 OH273426 9.707 8.879 0.217 0.1139 -0.0189 -0.1922 38951TIP3 H173427 9.659 8.948 0.171 0.2523 0.7849 0.8398 38951TIP3 H273428 9.643 8.809 0.227 -0.0241 -0.0687 -1.2649 38952TIP3 OH273429 3.950 6.733 3.028 -0.0377 0.1022 -0.1508 38952TIP3 H173430 3.994 6.792 3.090 -2.1457 1.8840 -0.2373 38952TIP3 H273431 3.860 6.726 3.061 -1.4411 1.6617 -3.2604 38953TIP3 OH273432 2.729 2.031 3.489 0.3716 0.8110 0.2451 38953TIP3 H173433 2.747 2.026 3.583 1.3368 -0.3061 0.0106 38953TIP3 H273434 2.814 2.020 3.448 -0.1247 0.7744 -0.7850 38954TIP3 OH273435 9.783 3.728 9.691 0.3266 -0.0334 -0.0201 38954TIP3 H173436 9.788 3.822 9.708 1.3743 -0.3782 1.7362 38954TIP3 H273437 9.874 3.698 9.687 0.0080 -1.0756 0.0147 38955TIP3 OH273438 7.435 5.823 2.295 0.7410 -0.0715 0.5646 38955TIP3 H173439 7.472 5.869 2.220 -0.0523 -0.2198 0.0806 38955TIP3 H273440 7.421 5.892 2.360 -0.1747 0.3411 -0.0562 38956TIP3 OH273441 6.743 8.039 3.231 -0.3438 0.2086 0.4892 38956TIP3 H173442 6.708 8.082 3.309 -1.1410 -0.1538 0.3522 38956TIP3 H273443 6.813 7.983 3.263 -0.6412 0.0959 0.9467 38957TIP3 OH273444 3.175 7.774 0.573 0.1692 0.2285 -0.2936 38957TIP3 H173445 3.257 7.816 0.547 -0.0594 0.1682 -1.1463 38957TIP3 H273446 3.200 7.686 0.601 0.4597 0.3887 -0.0511 38958TIP3 OH273447 10.536 6.550 3.546 -0.1090 -0.3645 -0.0662 38958TIP3 H173448 10.443 6.554 3.569 -0.1284 -2.8891 0.5901 38958TIP3 H273449 10.580 6.601 3.614 -0.9560 0.3567 -0.0479 38959TIP3 OH273450 5.485 5.535 3.957 -0.3018 -0.0755 0.2361 38959TIP3 H173451 5.578 5.522 3.940 -0.4751 0.2433 -1.0729 38959TIP3 H273452 5.442 5.461 3.914 -0.8496 1.4295 -1.9332 38960TIP3 OH273453 8.050 3.017 0.472 0.6435 0.8451 -0.2884 38960TIP3 H173454 8.092 3.032 0.387 -0.1733 1.7036 -0.5608 38960TIP3 H273455 7.968 3.067 0.467 0.0460 -0.0176 0.5837 38961TIP3 OH273456 4.876 10.612 1.798 -0.3580 0.4140 -0.8612 38961TIP3 H173457 4.806 10.613 1.864 -1.2784 0.8552 -1.8262 38961TIP3 H273458 4.857 10.534 1.745 -0.2730 0.6825 -1.2850 38962TIP3 OH273459 6.563 1.003 3.968 0.5259 -0.2340 0.0852 38962TIP3 H173460 6.522 1.087 3.986 2.3743 1.7210 -3.7344 38962TIP3 H273461 6.519 0.969 3.891 0.7041 -2.2000 0.7714 38963TIP3 OH273462 8.732 7.327 1.196 0.1307 -0.1407 0.7244 38963TIP3 H173463 8.660 7.375 1.238 -0.1227 -0.3965 0.5826 38963TIP3 H273464 8.737 7.244 1.242 -0.1680 -0.4353 0.2320 38964TIP3 OH273465 6.734 1.362 2.217 -0.1615 0.4862 0.8511 38964TIP3 H173466 6.641 1.373 2.200 -0.8476 -2.8561 1.7756 38964TIP3 H273467 6.748 1.403 2.302 -0.1387 3.1433 -0.3133 38965TIP3 OH273468 2.712 8.467 1.786 -0.2606 -0.1033 -0.1812 38965TIP3 H173469 2.691 8.375 1.801 0.3720 -0.4484 -1.3186 38965TIP3 H273470 2.687 8.511 1.867 0.1537 -1.3961 0.6747 38966TIP3 OH273471 2.408 5.021 12.841 0.4159 -0.0971 -0.5531 38966TIP3 H173472 2.484 4.975 12.878 -0.8602 -0.6086 1.6084 38966TIP3 H273473 2.361 4.953 12.793 -1.3543 -1.1966 2.4631 38967TIP3 OH273474 11.506 9.506 2.844 0.4367 -0.2545 -0.7329 38967TIP3 H173475 11.598 9.485 2.829 1.0035 1.1044 0.5878 38967TIP3 H273476 11.507 9.584 2.899 -1.5097 -0.7055 0.0584 38968TIP3 OH273477 6.258 5.748 0.312 -0.1292 -0.3463 0.0784 38968TIP3 H173478 6.223 5.693 0.382 -1.5834 0.6040 0.1441 38968TIP3 H273479 6.311 5.689 0.259 -0.9124 -1.6071 0.6513 38969TIP3 OH273480 3.349 0.462 13.047 0.2762 -0.3356 0.7291 38969TIP3 H173481 3.427 0.433 13.093 0.8113 -1.7653 -0.9886 38969TIP3 H273482 3.276 0.436 13.104 0.9489 -1.2712 1.1793 38970TIP3 OH273483 2.237 5.651 0.247 -0.1127 0.6723 0.0912 38970TIP3 H173484 2.288 5.723 0.284 1.2760 0.1254 -0.6735 38970TIP3 H273485 2.160 5.693 0.207 0.3299 1.6483 0.2493 38971TIP3 OH273486 4.108 7.000 3.564 -0.0400 -0.1387 -0.3062 38971TIP3 H173487 4.182 6.959 3.518 -0.4480 0.8178 -1.9058 38971TIP3 H273488 4.039 6.934 3.560 -0.6160 0.5053 -2.6523 38972TIP3 OH273489 1.723 3.536 1.933 -0.4599 -0.4428 -0.2222 38972TIP3 H173490 1.638 3.534 1.976 -0.7037 0.1526 -0.6648 38972TIP3 H273491 1.710 3.491 1.850 0.1896 -2.2384 0.6121 38973TIP3 OH273492 5.393 2.386 0.926 -0.7754 0.3887 -0.1476 38973TIP3 H173493 5.363 2.320 0.864 -3.1260 0.3498 0.9366 38973TIP3 H273494 5.458 2.340 0.980 -0.6355 -0.3292 -0.9117 38974TIP3 OH273495 11.306 6.700 10.152 -0.1561 0.1564 -0.1393 38974TIP3 H173496 11.238 6.650 10.108 0.2302 -0.8718 0.3742 38974TIP3 H273497 11.358 6.633 10.199 2.3255 0.6452 -1.9666 38975TIP3 OH273498 2.259 3.072 13.118 0.1714 0.1318 -0.0487 38975TIP3 H173499 2.263 2.996 13.176 -0.9197 -1.4800 -1.9601 38975TIP3 H273500 2.343 3.071 13.072 -0.3994 -0.9047 -1.1497 38976TIP3 OH273501 2.501 2.353 3.020 0.6532 0.6264 -0.3815 38976TIP3 H173502 2.514 2.259 3.028 -1.4639 0.2461 -0.7622 38976TIP3 H273503 2.567 2.392 3.077 -0.6631 -1.1939 2.6321 38977TIP3 OH273504 3.582 3.460 12.449 -0.1553 -0.5316 0.3672 38977TIP3 H173505 3.609 3.531 12.391 -1.1509 0.5737 1.2217 38977TIP3 H273506 3.636 3.470 12.527 -1.4836 0.3899 1.2057 38978TIP3 OH273507 3.414 5.106 8.800 -0.8308 -0.1772 -0.2832 38978TIP3 H173508 3.489 5.092 8.742 -0.9197 -1.4361 -0.1174 38978TIP3 H273509 3.361 5.027 8.791 -1.8835 0.4728 -0.0030 38979TIP3 OH273510 3.522 2.334 13.415 -0.4797 -0.1529 0.1906 38979TIP3 H173511 3.533 2.266 13.481 -0.3011 1.2717 1.7036 38979TIP3 H273512 3.553 2.414 13.458 0.2322 0.7378 -1.8477 38980TIP3 OH273513 7.863 0.313 2.421 -0.0954 -0.2523 0.1182 38980TIP3 H173514 7.915 0.292 2.344 -0.5837 0.5275 -0.4389 38980TIP3 H273515 7.867 0.235 2.475 -0.9479 -1.3729 -1.3731 38981TIP3 OH273516 4.031 4.102 5.165 -0.3710 -0.2999 -0.6271 38981TIP3 H173517 4.101 4.060 5.115 1.8181 0.1740 1.8073 38981TIP3 H273518 3.999 4.033 5.223 -0.0568 0.1410 0.0876 38982TIP3 OH273519 3.818 9.589 1.253 -0.0673 0.2523 -0.5169 38982TIP3 H173520 3.728 9.582 1.284 0.2030 0.9617 0.4531 38982TIP3 H273521 3.844 9.499 1.236 -0.9034 0.0288 -0.6747 38983TIP3 OH273522 2.284 5.736 1.350 0.0466 0.1795 0.3127 38983TIP3 H173523 2.285 5.827 1.320 0.8182 0.2600 0.5577 38983TIP3 H273524 2.365 5.726 1.400 -0.0437 -0.6347 0.3188 38984TIP3 OH273525 7.324 3.244 12.873 0.1583 -0.1298 0.1469 38984TIP3 H173526 7.229 3.242 12.881 -0.0440 -2.5799 -1.8810 38984TIP3 H273527 7.356 3.189 12.944 0.0859 0.5365 0.7084 38985TIP3 OH273528 3.082 7.786 11.224 -0.0782 -0.4407 0.0492 38985TIP3 H173529 3.058 7.788 11.131 0.5457 -0.9355 -0.1321 38985TIP3 H273530 3.114 7.697 11.239 0.8962 -0.0452 0.4510 38986TIP3 OH273531 10.082 4.842 9.438 0.3518 0.3586 0.0769 38986TIP3 H173532 10.036 4.926 9.438 0.1509 0.2653 1.2518 38986TIP3 H273533 10.042 4.792 9.509 0.6119 -0.6599 -0.4745 38987TIP3 OH273534 2.074 5.252 3.928 0.6427 -0.3459 -0.3252 38987TIP3 H173535 2.092 5.341 3.956 -0.9001 -0.3142 0.6823 38987TIP3 H273536 2.160 5.211 3.921 1.2489 0.4921 1.6887 38988TIP3 OH273537 3.671 10.569 2.333 -0.3582 0.0274 -0.1107 38988TIP3 H173538 3.750 10.594 2.382 -1.3422 -3.3456 3.8584 38988TIP3 H273539 3.612 10.644 2.342 1.9955 2.4380 -2.7682 38989TIP3 OH273540 8.188 2.696 1.567 0.4577 -0.0568 -0.0112 38989TIP3 H173541 8.148 2.612 1.588 0.1862 -0.3707 -1.6055 38989TIP3 H273542 8.122 2.761 1.589 0.7775 -0.2112 1.5069 38990TIP3 OH273543 2.574 4.451 0.109 -0.1470 0.4012 0.1607 38990TIP3 H173544 2.628 4.449 0.188 0.6744 -0.9763 -0.3800 38990TIP3 H273545 2.634 4.423 0.039 -1.5237 -1.1092 -0.4811 38991TIP3 OH273546 5.460 2.836 1.157 -0.4100 -0.1528 0.2380 38991TIP3 H173547 5.381 2.794 1.192 -0.6954 -1.6333 -2.0231 38991TIP3 H273548 5.508 2.766 1.113 1.4985 1.0097 0.3250 38992TIP3 OH273549 6.343 1.981 11.726 0.6273 -0.0660 -0.1427 38992TIP3 H173550 6.358 1.909 11.665 0.1839 -0.2682 -0.0141 38992TIP3 H273551 6.423 1.986 11.778 1.2095 0.4047 -1.0372 38993TIP3 OH273552 2.275 5.494 3.739 -0.1704 -0.6788 0.2721 38993TIP3 H173553 2.303 5.424 3.680 -1.7613 -1.1261 -0.0232 38993TIP3 H273554 2.287 5.574 3.689 -2.3081 -1.1127 -1.0801 38994TIP3 OH273555 10.373 4.000 2.821 -0.3891 -0.0092 0.1774 38994TIP3 H173556 10.397 4.064 2.754 1.7652 0.8348 1.6557 38994TIP3 H273557 10.442 3.933 2.815 0.4112 0.5767 2.1191 38995TIP3 OH273558 10.390 6.939 9.743 -0.3431 -0.0859 -0.0979 38995TIP3 H173559 10.439 7.001 9.688 1.0332 0.5449 1.7474 38995TIP3 H273560 10.314 6.989 9.774 0.0273 0.2486 0.2812 38996TIP3 OH273561 9.653 8.126 0.835 0.3972 -0.3353 -0.1751 38996TIP3 H173562 9.666 8.090 0.747 1.9524 0.1472 -0.1755 38996TIP3 H273563 9.628 8.217 0.820 -1.4746 -0.7956 -0.1260 38997TIP3 OH273564 9.761 11.333 10.369 -0.1634 0.3589 -0.5803 38997TIP3 H173565 9.848 11.371 10.362 -0.1360 0.3982 -0.0225 38997TIP3 H273566 9.755 11.273 10.295 -0.1858 1.4025 -1.4584 38998TIP3 OH273567 1.295 7.302 1.291 -0.2315 -0.0973 -0.0978 38998TIP3 H173568 1.307 7.389 1.330 -0.1927 -0.6432 1.1793 38998TIP3 H273569 1.204 7.301 1.262 -0.6007 -0.0291 0.9957 38999TIP3 OH273570 7.548 1.094 4.121 -0.0844 0.0802 -0.0674 38999TIP3 H173571 7.629 1.076 4.073 1.2548 1.3102 1.6171 38999TIP3 H273572 7.485 1.120 4.053 0.3034 -2.6716 -1.6279 39000TIP3 OH273573 8.708 2.102 11.785 -0.3266 -0.8880 0.6593 39000TIP3 H173574 8.719 2.024 11.839 -1.4711 -0.7534 1.1102 39000TIP3 H273575 8.614 2.107 11.768 -0.3057 0.5035 0.8198 39001TIP3 OH273576 7.151 7.929 4.333 -0.3444 -0.4189 0.2676 39001TIP3 H173577 7.085 7.990 4.300 -0.1201 -1.0708 -1.4931 39001TIP3 H273578 7.116 7.899 4.417 -1.0030 1.2251 0.6299 39002TIP3 OH273579 4.793 10.914 1.609 -0.0077 -0.2608 -0.0430 39002TIP3 H173580 4.763 10.959 1.529 0.0340 -0.8343 -0.3835 39002TIP3 H273581 4.774 10.822 1.594 -1.0167 -0.2554 1.0762 39003TIP3 OH273582 4.923 8.129 1.522 -0.1948 0.2713 -0.3788 39003TIP3 H173583 4.841 8.151 1.567 -1.3418 1.6466 -2.9442 39003TIP3 H273584 4.972 8.076 1.586 -2.9875 -0.4852 1.3122 39004TIP3 OH273585 4.995 4.205 2.965 0.4824 -0.6158 0.3829 39004TIP3 H173586 4.927 4.139 2.952 1.7574 -1.9303 0.1253 39004TIP3 H273587 5.033 4.218 2.879 0.2607 0.4802 0.4325 39005TIP3 OH273588 9.544 0.921 0.877 -0.7612 -0.5837 -0.7330 39005TIP3 H173589 9.613 0.866 0.839 -0.1746 1.2804 -2.5418 39005TIP3 H273590 9.540 0.894 0.969 2.6286 -0.5574 -0.4486 39006TIP3 OH273591 9.208 2.276 2.337 0.0683 -0.1708 -0.7076 39006TIP3 H173592 9.124 2.320 2.353 0.8927 1.3933 -0.4838 39006TIP3 H273593 9.261 2.342 2.291 2.2258 0.0108 1.8327 39007TIP3 OH273594 5.240 11.350 5.159 -0.0210 -0.0056 0.1780 39007TIP3 H173595 5.312 11.413 5.150 0.5851 -0.7651 -0.3437 39007TIP3 H273596 5.162 11.402 5.138 0.1856 1.1857 2.1082 39008TIP3 OH273597 8.525 4.510 2.974 0.1306 -0.0095 -0.1648 39008TIP3 H173598 8.498 4.457 3.049 2.0096 -0.1422 0.4800 39008TIP3 H273599 8.611 4.476 2.950 1.5416 2.8120 0.3931 39009TIP3 OH273600 6.482 8.442 4.140 0.7894 0.1884 0.0106 39009TIP3 H173601 6.525 8.359 4.121 -0.5144 -0.8008 1.1807 39009TIP3 H273602 6.416 8.450 4.071 1.5328 0.7636 -0.6625 39010TIP3 OH273603 10.496 9.288 4.329 -0.1664 0.2246 -0.4134 39010TIP3 H173604 10.419 9.339 4.351 -0.2041 0.2381 -0.5744 39010TIP3 H273605 10.552 9.293 4.407 -0.5865 -0.2795 -0.0732 39011TIP3 OH273606 7.223 4.649 4.157 -0.3575 -0.3661 0.2058 39011TIP3 H173607 7.253 4.631 4.246 -0.7671 -0.6094 0.2960 39011TIP3 H273608 7.304 4.657 4.106 -0.1012 0.2977 0.6936 39012TIP3 OH273609 10.611 8.592 4.415 -0.4081 -0.0724 -0.5893 39012TIP3 H173610 10.632 8.617 4.505 -2.0143 0.3815 -0.3103 39012TIP3 H273611 10.532 8.540 4.423 -1.1549 0.8283 -1.8222 39013TIP3 OH273612 11.577 2.010 2.207 -0.1305 -0.0352 0.1930 39013TIP3 H173613 11.659 1.963 2.189 -0.9038 -1.2319 -0.3397 39013TIP3 H273614 11.564 2.065 2.130 1.4780 2.2120 1.3906 39014TIP3 OH273615 5.047 2.973 12.180 -0.5081 -0.3936 0.2189 39014TIP3 H173616 4.952 2.983 12.178 -0.4137 0.7148 0.5106 39014TIP3 H273617 5.072 2.959 12.089 -1.1858 -3.6198 0.4058 39015TIP3 OH273618 2.128 4.844 4.659 -0.0557 0.0036 -0.4347 39015TIP3 H173619 2.060 4.838 4.726 -1.9765 -2.5349 -2.4164 39015TIP3 H273620 2.095 4.907 4.596 0.1975 -0.0116 -0.5846 39016TIP3 OH273621 6.219 2.406 0.773 0.4109 -1.1426 0.4455 39016TIP3 H173622 6.125 2.411 0.758 0.3918 1.3900 0.9173 39016TIP3 H273623 6.256 2.384 0.687 -0.4977 0.2803 -0.3560 39017TIP3 OH273624 5.497 1.539 1.625 0.4831 -0.4560 0.1973 39017TIP3 H173625 5.551 1.614 1.649 1.0120 -1.5699 2.7269 39017TIP3 H273626 5.559 1.468 1.608 -0.0728 -1.4446 2.0254 39018TIP3 OH273627 9.893 6.510 2.124 0.5383 -0.8554 0.1028 39018TIP3 H173628 9.961 6.452 2.158 2.9701 0.1026 -2.6246 39018TIP3 H273629 9.933 6.551 2.047 -3.1488 -0.1355 -1.6755 39019TIP3 OH273630 0.361 8.158 0.563 -0.1463 -0.2718 -0.0596 39019TIP3 H173631 0.355 8.254 0.565 -0.2074 -0.2769 0.1277 39019TIP3 H273632 0.289 8.129 0.619 0.1339 -0.4140 0.2353 39020TIP3 OH273633 11.107 6.143 1.142 0.2506 0.6034 0.2223 39020TIP3 H173634 11.012 6.135 1.151 0.3352 -0.7618 0.1533 39020TIP3 H273635 11.142 6.083 1.208 1.0533 0.3254 -0.4396 39021TIP3 OH273636 5.426 3.563 13.631 0.4679 0.2796 0.1564 39021TIP3 H173637 5.366 3.525 13.567 1.3043 -0.3112 -0.2970 39021TIP3 H273638 5.409 3.657 13.626 2.5726 0.6301 -3.1879 39022TIP3 OH273639 3.723 6.744 13.231 -0.6281 0.4359 -0.1627 39022TIP3 H173640 3.671 6.743 13.150 0.9624 0.7571 -1.2262 39022TIP3 H273641 3.806 6.702 13.208 0.3546 1.6733 0.9505 39023TIP3 OH273642 8.599 7.546 3.908 0.4538 0.6528 -0.2017 39023TIP3 H173643 8.530 7.607 3.882 -1.9701 -0.8410 2.2255 39023TIP3 H273644 8.604 7.484 3.835 -1.0413 0.6296 -0.3223 39024TIP3 OH273645 7.192 0.940 1.993 -0.0938 -0.1350 -0.6128 39024TIP3 H173646 7.273 0.988 2.011 1.0411 -2.1568 -0.0115 39024TIP3 H273647 7.147 0.936 2.077 -0.6869 0.6987 -0.8764 39025TIP3 OH273648 6.457 1.092 3.411 0.3781 0.3237 -0.1491 39025TIP3 H173649 6.383 1.147 3.386 -1.0581 -1.6852 -0.6059 39025TIP3 H273650 6.532 1.129 3.365 -0.9144 0.7346 -2.0346 39026TIP3 OH273651 10.980 5.028 11.443 -0.1785 0.3527 1.0706 39026TIP3 H173652 10.986 5.116 11.406 -0.8853 0.3530 0.9452 39026TIP3 H273653 11.056 4.982 11.407 -1.7877 -0.1928 -1.9262 39027TIP3 OH273654 8.953 5.718 3.578 0.3521 0.1438 -0.1734 39027TIP3 H173655 9.021 5.712 3.512 1.2738 -2.4234 0.8810 39027TIP3 H273656 9.000 5.722 3.661 -0.7613 0.1738 0.4796 39028TIP3 OH273657 8.766 5.893 2.497 -0.1749 0.5762 0.5545 39028TIP3 H173658 8.792 5.834 2.568 -0.4050 0.9594 0.9573 39028TIP3 H273659 8.715 5.961 2.540 -1.3176 0.1847 -0.1314 39029TIP3 OH273660 5.540 1.602 11.643 0.6414 0.0459 -0.1504 39029TIP3 H173661 5.569 1.639 11.727 1.8139 -2.0229 0.4363 39029TIP3 H273662 5.517 1.678 11.590 -1.6277 1.4107 2.5026 39030TIP3 OH273663 4.754 4.652 4.333 -0.0101 -0.0106 -0.4351 39030TIP3 H173664 4.664 4.625 4.347 -0.3478 0.4510 -1.6230 39030TIP3 H273665 4.806 4.574 4.355 -0.6470 -0.1427 0.6819 39031TIP3 OH273666 10.526 0.365 10.128 0.1627 0.0958 0.3964 39031TIP3 H173667 10.436 0.332 10.136 0.0395 0.3443 0.0611 39031TIP3 H273668 10.576 0.312 10.190 0.0117 -0.8840 -0.2952 39032TIP3 OH273669 6.655 1.563 2.455 -0.6901 0.1008 -1.1625 39032TIP3 H173670 6.728 1.624 2.445 1.6530 -2.2117 0.3685 39032TIP3 H273671 6.626 1.574 2.545 -0.2095 -1.0253 -0.8546 39033TIP3 OH273672 3.677 6.675 0.462 0.2749 -0.1662 0.1806 39033TIP3 H173673 3.772 6.669 0.451 0.3783 0.0543 0.9049 39033TIP3 H273674 3.651 6.742 0.399 0.3500 -1.4645 -1.2784 39034TIP3 OH273675 5.297 4.572 -0.013 0.4221 0.4223 -0.0878 39034TIP3 H173676 5.389 4.545 -0.022 0.5669 1.0328 -0.5033 39034TIP3 H273677 5.270 4.537 0.072 0.2934 -1.9158 -1.0108 39035TIP3 OH273678 6.724 4.722 10.608 -0.5664 -0.1577 0.3763 39035TIP3 H173679 6.663 4.759 10.673 -0.5385 0.7732 -0.1146 39035TIP3 H273680 6.811 4.742 10.643 -0.5409 -1.0363 0.8240 39036TIP3 OH273681 2.300 8.356 3.818 0.1191 -0.2154 0.0195 39036TIP3 H173682 2.300 8.399 3.904 0.2551 1.0410 -0.5761 39036TIP3 H273683 2.228 8.398 3.771 1.1299 0.3664 -1.0574 39037TIP3 OH273684 8.685 6.152 0.355 -0.2560 -0.2689 0.3417 39037TIP3 H173685 8.689 6.117 0.266 -1.0258 0.1518 0.1359 39037TIP3 H273686 8.757 6.109 0.401 0.2069 -0.4201 -0.5091 39038TIP3 OH273687 3.018 10.381 4.430 -0.1168 0.2247 -0.2726 39038TIP3 H173688 2.976 10.372 4.344 0.5253 0.1998 -0.5925 39038TIP3 H273689 3.104 10.340 4.419 -0.7646 -1.5888 0.9630 39039TIP3 OH273690 9.771 7.161 3.296 0.1370 -0.1268 0.3041 39039TIP3 H173691 9.778 7.135 3.387 -0.0579 -0.5527 0.1986 39039TIP3 H273692 9.834 7.233 3.286 -0.3221 0.3715 0.9333 39040TIP3 OH273693 6.734 11.500 4.655 0.4017 -0.2220 -0.0144 39040TIP3 H173694 6.641 11.522 4.642 1.2325 3.7201 -0.7527 39040TIP3 H273695 6.769 11.488 4.567 0.9195 0.0730 0.1457 39041TIP3 OH273696 0.644 0.498 0.984 0.3643 0.0512 -0.1924 39041TIP3 H173697 0.559 0.460 1.006 -0.2410 2.3439 1.7945 39041TIP3 H273698 0.634 0.530 0.895 -0.3121 -1.0423 -0.5285 39042TIP3 OH273699 11.323 4.446 9.365 -0.1228 -0.2140 -0.1004 39042TIP3 H173700 11.304 4.466 9.457 0.2407 3.3129 -0.6697 39042TIP3 H273701 11.411 4.481 9.350 -0.4442 -0.1078 -1.9802 39043TIP3 OH273702 0.210 9.629 0.286 -0.1921 -0.1599 -0.0013 39043TIP3 H173703 0.261 9.667 0.214 -0.1342 0.2559 0.2563 39043TIP3 H273704 0.235 9.537 0.287 1.5915 0.2929 0.9840 39044TIP3 OH273705 6.466 4.686 3.786 0.4073 -0.5092 0.4280 39044TIP3 H173706 6.434 4.597 3.771 -1.8725 0.4032 -0.7706 39044TIP3 H273707 6.402 4.724 3.847 -0.0980 0.9992 -0.9646 39045TIP3 OH273708 9.328 11.273 11.278 0.8031 -0.4291 -0.1131 39045TIP3 H173709 9.403 11.328 11.258 0.5448 -0.6543 -1.8416 39045TIP3 H273710 9.254 11.316 11.235 0.1694 -0.8811 0.4926 39046TIP3 OH273711 3.479 8.788 3.436 -0.8848 -0.1231 0.2338 39046TIP3 H173712 3.459 8.881 3.443 1.3442 0.4721 -0.2223 39046TIP3 H273713 3.423 8.756 3.365 0.9303 1.8177 -2.2660 39047TIP3 OH273714 4.204 5.895 2.528 -0.4348 0.5818 -0.1425 39047TIP3 H173715 4.219 5.984 2.560 -1.0576 0.8335 -0.5368 39047TIP3 H273716 4.129 5.863 2.578 0.4154 -0.1022 0.7198 39048TIP3 OH273717 8.318 2.167 3.835 0.4820 0.3616 -0.3181 39048TIP3 H173718 8.402 2.133 3.804 0.8454 1.7341 -0.9198 39048TIP3 H273719 8.253 2.105 3.802 1.1649 -0.0183 -0.9583 39049TIP3 OH273720 0.102 4.823 3.995 0.3433 -0.0982 -0.5140 39049TIP3 H173721 0.125 4.763 4.066 -3.8593 -2.4026 -0.7291 39049TIP3 H273722 0.120 4.772 3.915 -0.9117 -0.1272 -0.7965 39050TIP3 OH273723 6.283 5.794 4.054 0.0890 0.1074 -0.3214 39050TIP3 H173724 6.221 5.763 3.989 0.5532 -0.9124 -0.2849 39050TIP3 H273725 6.334 5.862 4.009 -1.4922 1.4822 -0.1445 39051TIP3 OH273726 7.653 9.651 1.915 0.1948 -0.1874 -0.6075 39051TIP3 H173727 7.670 9.584 1.981 -0.9225 -0.4398 -0.5532 39051TIP3 H273728 7.687 9.615 1.834 -1.1574 -1.2227 -0.7503 39052TIP3 OH273729 5.878 6.005 4.348 0.6199 0.4597 -0.1027 39052TIP3 H173730 5.843 6.090 4.324 0.7535 1.2361 2.2655 39052TIP3 H273731 5.971 6.010 4.323 0.1674 0.1394 -1.9994 39053TIP3 OH273732 3.208 7.606 0.266 0.0270 -0.1750 0.4296 39053TIP3 H173733 3.254 7.601 0.349 0.2991 1.4609 0.4067 39053TIP3 H273734 3.276 7.595 0.200 0.3452 1.7080 0.4037 39054TIP3 OH273735 3.946 6.152 2.569 -0.2384 0.0902 -0.4107 39054TIP3 H173736 3.903 6.234 2.548 -2.7188 -1.4648 -1.9583 39054TIP3 H273737 3.879 6.100 2.614 2.0919 -0.1978 3.1028 39055TIP3 OH273738 2.599 3.160 0.865 -0.9431 -0.3938 0.2056 39055TIP3 H173739 2.507 3.163 0.841 -0.5229 2.7483 -1.6839 39055TIP3 H273740 2.618 3.247 0.899 1.4314 -0.7517 -0.0019 39056TIP3 OH273741 10.586 4.569 3.372 -0.1297 -0.1458 0.5924 39056TIP3 H173742 10.548 4.650 3.405 -0.8483 -0.1263 -0.2569 39056TIP3 H273743 10.596 4.514 3.450 -0.5590 0.3871 1.0288 39057TIP3 OH273744 5.236 10.559 5.033 0.3637 -1.0003 0.7276 39057TIP3 H173745 5.232 10.620 4.960 1.7556 1.0831 2.2842 39057TIP3 H273746 5.183 10.484 5.004 2.8216 -1.4592 -3.4010 39058TIP3 OH273747 10.611 8.554 13.076 0.1191 0.1830 -0.1152 39058TIP3 H173748 10.527 8.601 13.072 -0.7686 -1.3032 0.3288 39058TIP3 H273749 10.645 8.558 12.987 -0.6479 0.4024 -0.4049 39059TIP3 OH273750 2.902 3.482 2.115 -0.1885 -0.0752 0.8765 39059TIP3 H173751 2.821 3.485 2.166 -0.1220 -1.2940 1.0722 39059TIP3 H273752 2.965 3.533 2.167 0.5059 -3.0315 3.2222 39060TIP3 OH273753 8.142 2.123 4.622 0.1492 -0.2361 -0.5341 39060TIP3 H173754 8.172 2.038 4.590 0.4766 -0.2428 -0.2135 39060TIP3 H273755 8.132 2.111 4.716 -4.1138 -1.2524 -0.9107 39061TIP3 OH273756 6.969 1.887 3.274 0.0280 -0.0062 -0.4069 39061TIP3 H173757 6.962 1.916 3.365 0.6707 0.2656 -0.4385 39061TIP3 H273758 6.893 1.925 3.230 0.1255 0.4864 -0.1454 39062TIP3 OH273759 10.001 5.123 11.143 0.4051 0.9935 -0.1663 39062TIP3 H173760 10.019 5.212 11.113 -0.1819 0.8775 -0.8829 39062TIP3 H273761 9.986 5.132 11.237 0.2035 1.6777 -0.2603 39063TIP3 OH273762 9.402 3.400 1.532 0.6311 -0.2908 -0.0208 39063TIP3 H173763 9.469 3.466 1.520 1.5965 -1.1187 0.5955 39063TIP3 H273764 9.440 3.338 1.595 -0.4926 -1.0731 -0.0680 39064TIP3 OH273765 1.328 2.821 4.205 0.4405 0.1526 -0.5831 39064TIP3 H173766 1.269 2.877 4.256 2.3659 0.7826 1.0868 39064TIP3 H273767 1.374 2.882 4.147 -1.7055 -0.5469 -3.2648 39065TIP3 OH273768 0.631 3.645 0.012 0.0238 -0.0486 -0.5187 39065TIP3 H173769 0.705 3.665 0.070 0.4915 0.8406 -1.3938 39065TIP3 H273770 0.568 3.600 0.068 -0.2528 2.2114 1.1454 39066TIP3 OH273771 0.766 1.036 13.467 0.6958 -0.0673 -0.5139 39066TIP3 H173772 0.850 0.998 13.493 1.0723 1.0995 0.0377 39066TIP3 H273773 0.789 1.108 13.408 0.1223 0.6705 0.1428 39067TIP3 OH273774 9.244 4.722 3.737 -0.7163 -0.0150 -0.6865 39067TIP3 H173775 9.183 4.673 3.682 -1.6518 -2.4573 2.2552 39067TIP3 H273776 9.314 4.660 3.757 0.2084 1.1846 -0.1030 39068TIP3 OH273777 2.628 1.948 0.470 -0.3775 0.4174 -0.3222 39068TIP3 H173778 2.593 1.910 0.390 -2.2972 -0.3413 0.8179 39068TIP3 H273779 2.611 2.042 0.462 -1.5122 0.2225 -0.3927 39069TIP3 OH273780 8.892 2.622 4.242 -0.3839 0.3191 -0.2261 39069TIP3 H173781 8.912 2.602 4.334 1.8506 -0.9833 -0.9473 39069TIP3 H273782 8.940 2.703 4.224 0.3355 -0.1874 -0.6198 39070TIP3 OH273783 5.386 4.638 1.821 -0.0274 -0.1267 -0.7705 39070TIP3 H173784 5.348 4.552 1.804 -1.1251 0.6467 -2.5161 39070TIP3 H273785 5.321 4.700 1.790 0.7617 1.3669 0.3948 39071TIP3 OH273786 9.958 3.370 4.277 0.6023 0.0373 -0.3253 39071TIP3 H173787 10.039 3.419 4.261 0.7941 0.1889 1.0125 39071TIP3 H273788 9.888 3.432 4.258 0.7765 -0.1517 -1.6778 39072TIP3 OH273789 0.685 9.272 12.995 0.1208 -0.3473 0.3630 39072TIP3 H173790 0.753 9.324 12.953 0.0966 0.4893 1.3004 39072TIP3 H273791 0.647 9.332 13.060 -1.1611 -0.9661 0.1958 39073TIP3 OH273792 3.736 4.487 1.499 0.3740 -0.8225 -0.3432 39073TIP3 H173793 3.771 4.519 1.582 0.6133 0.1058 -0.7861 39073TIP3 H273794 3.813 4.471 1.445 0.1903 -0.3076 -0.7722 39074TIP3 OH273795 1.246 9.347 0.772 0.2370 -0.1034 0.5656 39074TIP3 H173796 1.335 9.379 0.754 0.8403 -1.7734 0.4131 39074TIP3 H273797 1.203 9.349 0.687 1.1314 -2.1609 0.0101 39075TIP3 OH273798 10.072 11.533 12.035 0.2917 -0.9629 0.1202 39075TIP3 H173799 10.096 11.592 11.963 -1.0544 -0.9534 -0.3539 39075TIP3 H273800 10.128 11.456 12.022 0.9605 -0.4428 -0.1730 39076TIP3 OH273801 9.811 10.140 3.176 -0.0588 0.5681 -0.4741 39076TIP3 H173802 9.781 10.214 3.229 0.9819 0.9092 -0.3247 39076TIP3 H273803 9.827 10.177 3.089 -1.0363 0.1715 -0.8323 39077TIP3 OH273804 6.742 3.401 4.567 -0.1552 0.9956 -0.2537 39077TIP3 H173805 6.666 3.443 4.606 -2.8263 -1.3906 -2.4517 39077TIP3 H273806 6.724 3.399 4.473 2.0726 -0.6529 -0.7480 39078TIP3 OH273807 8.810 10.608 10.459 0.1484 0.3614 -0.8281 39078TIP3 H173808 8.754 10.541 10.420 0.7037 -0.3364 -0.4512 39078TIP3 H273809 8.856 10.563 10.529 1.2513 0.9039 -1.1815 39079TIP3 OH273810 10.015 3.526 2.307 -0.0944 -0.2901 0.4740 39079TIP3 H173811 10.008 3.550 2.399 1.7665 -1.3199 0.9197 39079TIP3 H273812 10.044 3.435 2.307 -0.1460 -0.3432 -1.1389 39080TIP3 OH273813 0.318 4.797 1.408 0.2595 0.7483 -0.2516 39080TIP3 H173814 0.228 4.786 1.377 0.1145 -0.5752 0.5784 39080TIP3 H273815 0.359 4.852 1.341 -1.1436 1.3475 -0.6648 39081TIP3 OH273816 9.900 7.306 10.795 -0.2266 0.3389 0.3544 39081TIP3 H173817 9.814 7.348 10.787 -0.9937 -0.9688 1.2842 39081TIP3 H273818 9.887 7.219 10.758 1.2077 0.6867 -1.1029 39082TIP3 OH273819 0.470 2.577 0.493 0.1594 0.4058 0.3524 39082TIP3 H173820 0.537 2.549 0.556 1.2188 -1.1374 -1.3363 39082TIP3 H273821 0.520 2.609 0.417 -1.0713 2.5733 0.3780 39083TIP3 OH273822 1.229 1.341 2.494 0.5664 0.7517 0.0881 39083TIP3 H173823 1.186 1.371 2.414 -1.3685 -2.8059 -0.3580 39083TIP3 H273824 1.204 1.406 2.560 -1.8989 1.1307 -1.1231 39084TIP3 OH273825 6.554 3.521 4.722 -0.3270 -0.2593 -0.6938 39084TIP3 H173826 6.528 3.613 4.719 -1.8617 -0.6594 -0.8323 39084TIP3 H273827 6.532 3.492 4.810 -0.9680 -0.7801 -1.0155 39085TIP3 OH273828 8.482 0.743 10.157 0.3391 1.0685 -0.1337 39085TIP3 H173829 8.540 0.816 10.139 0.2920 0.6633 -2.1889 39085TIP3 H273830 8.403 0.762 10.107 0.1784 -0.1746 -0.3962 39086TIP3 OH273831 10.259 5.329 4.382 0.0755 -0.4729 0.2357 39086TIP3 H173832 10.229 5.331 4.291 1.4806 0.3649 -0.2256 39086TIP3 H273833 10.178 5.334 4.433 -0.6505 3.5842 -0.9386 39087TIP3 OH273834 6.510 5.167 0.594 0.4278 0.7971 -0.0966 39087TIP3 H173835 6.421 5.162 0.629 -0.2622 -1.4964 -1.9374 39087TIP3 H273836 6.538 5.076 0.589 2.4710 1.4128 -0.6173 39088TIP3 OH273837 4.505 1.887 0.426 -0.1789 0.1736 -0.0832 39088TIP3 H173838 4.597 1.878 0.400 -0.6092 -1.5508 -1.1780 39088TIP3 H273839 4.493 1.981 0.440 1.3753 0.6127 -1.4275 39089TIP3 OH273840 11.476 10.566 13.434 0.3306 -0.4253 0.0570 39089TIP3 H173841 11.443 10.485 13.396 -1.7302 0.6159 -0.5611 39089TIP3 H273842 11.510 10.540 13.520 -0.6564 -1.8971 0.0449 39090TIP3 OH273843 2.887 3.712 11.882 -0.3255 -0.0657 -0.3806 39090TIP3 H173844 2.878 3.781 11.817 -0.6007 -0.4199 -0.7182 39090TIP3 H273845 2.810 3.721 11.938 0.1609 0.5582 0.2106 39091TIP3 OH273846 4.479 9.504 2.809 0.6712 0.4030 0.4830 39091TIP3 H173847 4.526 9.545 2.882 0.5884 -0.1360 0.8447 39091TIP3 H273848 4.526 9.423 2.792 -0.7837 -0.7564 1.6506 39092TIP3 OH273849 6.805 1.711 3.045 0.0750 -0.2871 -1.6537 39092TIP3 H173850 6.889 1.736 3.005 -0.6058 1.6059 -1.9870 39092TIP3 H273851 6.739 1.750 2.988 -1.1905 -3.5794 -2.6655 39093TIP3 OH273852 7.218 6.481 2.335 0.3701 -0.1010 0.9062 39093TIP3 H173853 7.279 6.513 2.401 -0.8331 0.9541 1.5621 39093TIP3 H273854 7.132 6.512 2.365 -0.2575 0.1433 -0.9848 39094TIP3 OH273855 11.164 8.380 3.208 -0.2755 0.1687 0.2655 39094TIP3 H173856 11.112 8.460 3.209 -2.1780 -1.0240 0.3363 39094TIP3 H273857 11.115 8.320 3.153 1.9105 -0.4814 -1.1051 39095TIP3 OH273858 9.431 7.955 0.262 0.2127 0.5451 -0.1520 39095TIP3 H173859 9.434 8.035 0.314 -2.7639 0.4894 0.2537 39095TIP3 H273860 9.394 7.981 0.178 0.3057 -0.2173 -0.4423 39096TIP3 OH273861 10.369 6.124 3.349 0.6758 -0.2118 -0.4179 39096TIP3 H173862 10.411 6.081 3.423 1.0745 1.0530 0.1077 39096TIP3 H273863 10.284 6.081 3.342 0.0665 0.5318 1.6423 39097TIP3 OH273864 6.918 4.765 3.844 -0.1186 -0.5105 0.3176 39097TIP3 H173865 6.942 4.778 3.936 3.0030 1.0794 -0.5691 39097TIP3 H273866 6.919 4.853 3.807 -0.2929 -1.2171 -1.4366 39098TIP3 OH273867 7.962 5.252 3.211 0.8329 -0.4711 -0.1569 39098TIP3 H173868 8.000 5.329 3.253 -2.5161 0.8861 0.6940 39098TIP3 H273869 7.984 5.180 3.270 0.6234 0.5334 1.2096 39099TIP3 OH273870 2.292 5.575 8.981 -0.0542 -0.1446 0.2385 39099TIP3 H173871 2.387 5.567 8.977 -0.1312 -0.7786 -0.5109 39099TIP3 H273872 2.263 5.559 8.891 -0.8001 1.0592 0.2387 39100TIP3 OH273873 5.688 10.625 0.700 0.3771 0.3393 -0.0907 39100TIP3 H173874 5.732 10.652 0.619 -0.2276 0.4243 -0.3926 39100TIP3 H273875 5.721 10.536 0.716 0.3777 0.2582 -0.5202 39101TIP3 OH273876 11.508 11.181 8.587 0.1585 -0.0418 -0.3037 39101TIP3 H173877 11.428 11.219 8.623 -1.8916 -1.0726 -3.4368 39101TIP3 H273878 11.517 11.097 8.631 0.0868 0.4697 0.7231 39102TIP3 OH273879 9.488 4.418 0.777 -0.3677 -0.1526 -0.1976 39102TIP3 H173880 9.535 4.414 0.694 2.2229 1.0872 1.1012 39102TIP3 H273881 9.468 4.511 0.789 -0.7186 -0.3136 0.5509 39103TIP3 OH273882 5.508 4.541 3.710 -0.0956 0.0570 0.7944 39103TIP3 H173883 5.451 4.490 3.652 0.5240 0.3014 -0.0524 39103TIP3 H273884 5.522 4.624 3.663 -0.2783 0.6129 1.6972 39104TIP3 OH273885 0.202 5.429 1.047 -0.0496 -0.3163 0.6234 39104TIP3 H173886 0.209 5.399 1.138 -0.3054 0.4337 0.8969 39104TIP3 H273887 0.267 5.498 1.039 -0.3118 -0.0961 0.3617 39105TIP3 OH273888 9.647 4.985 3.642 -0.6130 -0.6248 -0.0138 39105TIP3 H173889 9.605 5.017 3.722 0.0495 0.0677 0.0679 39105TIP3 H273890 9.598 5.026 3.571 -0.9443 -0.9178 0.0432 39106TIP3 OH273891 9.891 8.874 3.868 -0.2763 0.1243 0.0079 39106TIP3 H173892 9.967 8.930 3.879 0.4240 -0.7491 -0.2375 39106TIP3 H273893 9.919 8.808 3.805 -0.8574 -0.8859 0.7783 39107TIP3 OH273894 1.081 1.934 4.670 0.2645 0.0021 0.1035 39107TIP3 H173895 1.024 1.924 4.746 -0.0769 -1.4100 -0.3077 39107TIP3 H273896 1.157 1.879 4.689 0.9092 0.8722 0.0938 39108TIP3 OH273897 4.443 5.465 1.830 -0.3230 -0.1033 -0.3016 39108TIP3 H173898 4.432 5.428 1.917 1.4990 -0.2661 -0.0949 39108TIP3 H273899 4.514 5.415 1.791 0.8305 1.7866 -0.7815 39109TIP3 OH273900 7.869 9.327 1.055 0.5596 -0.2512 -0.1759 39109TIP3 H173901 7.792 9.347 1.002 -0.0149 2.2382 1.4420 39109TIP3 H273902 7.838 9.332 1.145 2.2995 -0.7783 0.4930 39110TIP3 OH273903 8.210 4.402 1.087 -0.5624 0.1815 -0.4468 39110TIP3 H173904 8.300 4.432 1.101 -1.1110 2.0926 -0.8382 39110TIP3 H273905 8.200 4.328 1.148 1.0668 0.3254 0.0402 39111TIP3 OH273906 4.512 2.744 0.907 0.2945 -0.4493 0.1303 39111TIP3 H173907 4.479 2.832 0.926 0.6563 -0.3358 0.2337 39111TIP3 H273908 4.439 2.686 0.930 0.4787 -0.2695 1.2524 39112TIP3 OH273909 0.431 5.117 2.726 0.0580 -0.4526 0.5148 39112TIP3 H173910 0.386 5.035 2.705 -0.5573 0.0132 -0.0300 39112TIP3 H273911 0.521 5.103 2.700 -0.6379 0.0676 -2.5051 39113TIP3 OH273912 9.952 11.122 11.770 0.6332 -0.3073 0.2105 39113TIP3 H173913 9.887 11.178 11.729 0.8336 -0.4367 -0.2917 39113TIP3 H273914 10.004 11.181 11.825 -1.3798 -0.5582 2.5199 39114TIP3 OH273915 0.255 6.451 0.371 -0.0663 -0.1385 -0.1451 39114TIP3 H173916 0.269 6.431 0.279 -0.9201 -0.0169 -0.3012 39114TIP3 H273917 0.166 6.485 0.376 0.6884 1.8797 0.3972 39115TIP3 OH273918 11.250 4.489 5.087 -0.1364 -0.4498 -0.0693 39115TIP3 H173919 11.191 4.418 5.064 -1.4831 0.5472 0.1618 39115TIP3 H273920 11.197 4.548 5.141 1.0731 0.4844 0.1544 39116TIP3 OH273921 2.191 11.495 0.400 0.1407 0.2430 0.7320 39116TIP3 H173922 2.266 11.463 0.351 1.1483 0.2282 2.2191 39116TIP3 H273923 2.171 11.426 0.463 -3.5087 -1.4318 -1.9290 39117TIP3 OH273924 0.817 7.188 2.342 -0.2710 0.8943 -0.0822 39117TIP3 H173925 0.742 7.191 2.282 1.4273 2.0286 -2.2842 39117TIP3 H273926 0.857 7.103 2.327 1.4117 1.9746 -2.3506 39118TIP3 OH273927 4.323 10.431 10.165 0.0141 0.2674 0.0586 39118TIP3 H173928 4.379 10.358 10.190 1.2478 0.9839 -0.5329 39118TIP3 H273929 4.362 10.465 10.085 -0.5323 1.5698 0.3167 39119TIP3 OH273930 4.416 7.712 3.315 -0.0747 -0.2285 -0.1309 39119TIP3 H173931 4.363 7.638 3.285 -1.1193 -0.0104 1.0913 39119TIP3 H273932 4.503 7.696 3.278 -1.1095 -0.2386 -2.7772 39120TIP3 OH273933 1.307 5.517 9.991 -0.1292 -0.2497 0.4414 39120TIP3 H173934 1.222 5.475 9.999 0.0995 -0.4894 1.7547 39120TIP3 H273935 1.317 5.569 10.070 1.1277 -0.5820 0.5325 39121TIP3 OH273936 1.924 3.074 3.273 0.1631 0.1588 -0.4815 39121TIP3 H173937 1.993 3.042 3.331 -2.0323 -1.4925 1.4186 39121TIP3 H273938 1.893 2.995 3.228 -0.8751 0.7620 -0.8513 39122TIP3 OH273939 6.913 4.607 0.625 -0.4106 -0.0307 0.6916 39122TIP3 H173940 7.003 4.577 0.617 -0.6195 -0.8965 1.3604 39122TIP3 H273941 6.903 4.631 0.717 -0.4702 1.4342 0.3277 39123TIP3 OH273942 5.816 5.995 4.605 -0.1224 0.0160 0.4423 39123TIP3 H173943 5.829 6.005 4.511 -0.2579 -1.3830 0.2459 39123TIP3 H273944 5.785 5.905 4.615 -1.2259 0.4979 1.7206 39124TIP3 OH273945 7.309 10.324 2.235 -0.0899 -0.3951 0.7801 39124TIP3 H173946 7.234 10.288 2.284 1.0744 -0.5171 2.5699 39124TIP3 H273947 7.296 10.293 2.146 -1.5082 -1.4778 1.3208 39125TIP3 OH273948 2.573 1.950 12.360 -0.2046 -0.0257 0.1709 39125TIP3 H173949 2.637 1.897 12.408 0.0322 -0.8495 -0.9903 39125TIP3 H273950 2.541 2.013 12.424 -0.1913 -1.3145 1.4993 39126TIP3 OH273951 2.433 9.587 3.460 0.2888 -0.2774 0.0781 39126TIP3 H173952 2.346 9.613 3.491 0.7224 1.6697 -0.2241 39126TIP3 H273953 2.428 9.492 3.452 -1.5749 -0.2778 0.7756 39127TIP3 OH273954 10.904 6.800 0.444 0.0764 -0.0278 -0.2013 39127TIP3 H173955 10.949 6.882 0.424 1.8236 -1.1251 -0.8895 39127TIP3 H273956 10.885 6.761 0.359 -0.5441 -0.4729 0.1285 39128TIP3 OH273957 5.859 9.414 4.862 -0.5112 1.0186 0.1478 39128TIP3 H173958 5.784 9.440 4.914 -0.6688 0.5825 0.1439 39128TIP3 H273959 5.843 9.322 4.841 -0.0356 0.9559 0.0464 39129TIP3 OH273960 6.974 6.089 5.001 -0.3289 -0.3705 0.0572 39129TIP3 H173961 6.894 6.128 5.036 0.0647 -0.9502 1.7445 39129TIP3 H273962 6.945 6.013 4.951 -0.8704 -0.3253 0.2985 39130TIP3 OH273963 6.153 5.258 3.405 -0.0580 0.2899 -0.0430 39130TIP3 H173964 6.174 5.172 3.368 -3.3307 -0.1784 -1.2101 39130TIP3 H273965 6.108 5.238 3.487 -0.6655 0.8649 -0.2254 39131TIP3 OH273966 10.255 2.108 1.296 -0.3322 -0.7992 -0.4376 39131TIP3 H173967 10.277 2.120 1.388 -1.2562 -1.6234 -0.0971 39131TIP3 H273968 10.265 2.195 1.257 1.5319 -0.7348 0.0978 39132TIP3 OH273969 8.066 4.299 4.024 0.1794 -0.0365 0.0552 39132TIP3 H173970 8.039 4.218 3.981 -0.8219 0.4039 -0.1640 39132TIP3 H273971 7.986 4.351 4.030 0.9249 1.1964 -0.3536 39133TIP3 OH273972 6.173 10.690 3.968 0.2560 -0.8561 0.2694 39133TIP3 H173973 6.197 10.653 4.053 -0.3287 0.2098 0.9096 39133TIP3 H273974 6.093 10.643 3.943 0.1770 -0.8567 0.5205 39134TIP3 OH273975 5.709 3.714 4.736 -0.2894 0.1587 0.1745 39134TIP3 H173976 5.649 3.650 4.774 0.0051 0.1147 0.5755 39134TIP3 H273977 5.729 3.774 4.808 -0.5713 0.7048 -0.2025 39135TIP3 OH273978 8.347 8.836 3.177 0.5222 0.4006 0.1487 39135TIP3 H173979 8.283 8.766 3.168 1.9511 -1.0815 0.9793 39135TIP3 H273980 8.373 8.858 3.088 -1.4488 1.3863 -0.2354 39136TIP3 OH273981 6.279 10.784 3.271 0.1209 -0.1177 -0.5444 39136TIP3 H173982 6.286 10.738 3.354 -2.9944 -0.9877 -0.6680 39136TIP3 H273983 6.281 10.877 3.295 -2.8594 -0.3190 0.8422 39137TIP3 OH273984 5.350 6.338 0.541 -0.3613 -0.3278 0.5202 39137TIP3 H173985 5.323 6.259 0.494 0.5540 -0.1885 -0.2686 39137TIP3 H273986 5.444 6.324 0.559 -0.3120 0.3613 0.8165 39138TIP3 OH273987 8.120 7.729 0.487 -0.1527 0.1437 -1.0139 39138TIP3 H173988 8.198 7.674 0.483 0.4563 1.0038 -1.3245 39138TIP3 H273989 8.129 7.789 0.413 -0.0816 1.5722 0.0996 39139TIP3 OH273990 1.003 6.497 3.905 0.7523 0.4545 -0.3858 39139TIP3 H173991 0.973 6.467 3.991 2.7612 2.5251 1.1572 39139TIP3 H273992 0.942 6.566 3.881 0.9691 0.8233 0.0866 39140TIP3 OH273993 10.913 5.130 0.316 0.0585 0.4461 0.1505 39140TIP3 H173994 11.006 5.152 0.304 0.5063 -0.8413 1.0743 39140TIP3 H273995 10.871 5.214 0.335 0.9362 1.1153 -0.7339 39141TIP3 OH273996 1.575 9.014 3.550 -0.2180 0.3497 0.0057 39141TIP3 H173997 1.506 8.989 3.612 -1.4577 2.2397 -0.5292 39141TIP3 H273998 1.530 9.025 3.467 0.8039 1.1589 -0.4662 39142TIP3 OH273999 0.779 5.035 1.200 -0.0244 0.6457 0.2892 39142TIP3 H174000 0.839 5.031 1.126 -0.7403 -0.5101 -0.2541 39142TIP3 H274001 0.800 5.117 1.244 1.8217 0.3660 0.0114 39143TIP3 OH274002 6.707 8.969 11.127 0.1162 -0.3350 0.6055 39143TIP3 H174003 6.676 8.906 11.062 0.0202 0.0688 0.2598 39143TIP3 H274004 6.639 8.969 11.194 0.4356 -1.0990 0.9480 39144TIP3 OH274005 7.803 2.880 2.679 -0.2749 -0.6065 0.1512 39144TIP3 H174006 7.788 2.787 2.699 -0.1576 -0.6359 0.1061 39144TIP3 H274007 7.889 2.899 2.717 -0.8904 -0.1490 1.3536 39145TIP3 OH274008 1.734 8.457 3.760 0.0799 0.4166 0.4580 39145TIP3 H174009 1.695 8.412 3.835 -0.5669 0.3819 0.1119 39145TIP3 H274010 1.668 8.448 3.690 -0.1907 2.1451 0.4549 39146TIP3 OH274011 7.384 1.393 2.565 0.0187 -0.9137 -0.1891 39146TIP3 H174012 7.294 1.370 2.541 0.1367 1.8840 -4.5096 39146TIP3 H274013 7.382 1.489 2.574 1.9673 -1.0455 3.4412 39147TIP3 OH274014 8.648 11.508 3.155 -0.3606 -0.9422 0.5032 39147TIP3 H174015 8.565 11.461 3.161 -0.1062 -1.3682 0.8333 39147TIP3 H274016 8.704 11.466 3.221 0.2732 -0.9905 -0.0506 39148TIP3 OH274017 2.332 4.189 4.881 -0.3787 0.4045 -0.2201 39148TIP3 H174018 2.328 4.136 4.961 0.5468 -2.3979 -1.8655 39148TIP3 H274019 2.263 4.153 4.825 0.9902 0.1204 -1.8184 39149TIP3 OH274020 2.710 4.125 1.085 0.2362 0.6948 0.4523 39149TIP3 H174021 2.793 4.154 1.048 -0.0560 1.1290 0.1310 39149TIP3 H274022 2.645 4.187 1.051 -0.5340 -0.7630 -0.9376 39150TIP3 OH274023 8.964 5.329 3.483 -0.1847 -0.0029 -0.5559 39150TIP3 H174024 8.940 5.367 3.567 0.8353 0.2889 -0.3953 39150TIP3 H274025 8.880 5.305 3.444 -0.6893 0.1293 0.4072 39151TIP3 OH274026 9.043 2.853 4.220 -0.4707 0.1989 0.2348 39151TIP3 H174027 9.107 2.871 4.288 -0.1394 -1.2172 0.3125 39151TIP3 H274028 9.062 2.918 4.152 -0.3164 1.1316 1.1468 39152TIP3 OH274029 8.045 1.882 4.022 -0.1740 -0.0986 0.0401 39152TIP3 H174030 7.969 1.938 4.009 1.3630 1.9181 -0.8600 39152TIP3 H274031 8.105 1.935 4.074 0.9563 -1.2922 -0.0058 39153TIP3 OH274032 6.437 5.607 5.470 -0.6975 0.1336 -0.2364 39153TIP3 H174033 6.345 5.600 5.446 -0.5405 -1.5192 -0.4520 39153TIP3 H274034 6.484 5.561 5.401 0.1707 -0.2205 0.5634 39154TIP3 OH274035 9.477 0.811 3.332 0.1701 0.0329 -0.4734 39154TIP3 H174036 9.557 0.818 3.385 -0.9259 -0.0760 1.2574 39154TIP3 H274037 9.495 0.866 3.256 0.7794 2.6095 1.3669 39155TIP3 OH274038 1.003 7.098 1.779 1.2107 -0.0702 -0.0471 39155TIP3 H174039 1.044 7.011 1.776 1.9506 0.2730 -0.1247 39155TIP3 H274040 0.922 7.087 1.728 1.4604 -0.6312 -0.3448 39156TIP3 OH274041 9.525 3.306 12.495 -0.1497 -0.1353 -0.0922 39156TIP3 H174042 9.469 3.249 12.547 -1.1447 -0.4364 -1.4421 39156TIP3 H274043 9.590 3.248 12.456 0.9578 0.1705 1.2219 39157TIP3 OH274044 4.337 1.546 0.532 -0.4191 -0.1534 0.0902 39157TIP3 H174045 4.413 1.497 0.501 -0.0845 0.1789 0.3596 39157TIP3 H274046 4.262 1.503 0.493 0.0017 0.4995 -1.5166 39158TIP3 OH274047 9.762 9.705 2.201 0.1679 -0.1658 0.1670 39158TIP3 H174048 9.830 9.710 2.268 0.9609 -0.9406 -0.5533 39158TIP3 H274049 9.805 9.729 2.120 -0.3320 -0.9446 -0.3494 39159TIP3 OH274050 2.480 1.872 1.909 -0.3448 0.0266 -0.0707 39159TIP3 H174051 2.523 1.855 1.993 -2.0492 -0.6423 0.7085 39159TIP3 H274052 2.485 1.788 1.863 1.0608 0.5311 -0.9052 39160TIP3 OH274053 3.345 3.936 13.055 -0.2702 0.1238 0.5496 39160TIP3 H174054 3.328 4.023 13.019 -0.4985 0.0320 0.4373 39160TIP3 H274055 3.438 3.938 13.078 -0.2195 0.3188 0.3301 39161TIP3 OH274056 9.049 8.878 4.015 0.0537 -0.3059 -0.1948 39161TIP3 H174057 8.962 8.881 3.974 0.2602 0.3422 -0.5938 39161TIP3 H274058 9.090 8.800 3.978 0.2259 0.2505 -1.2203 39162TIP3 OH274059 0.623 6.494 4.211 -0.6246 -0.2991 0.6024 39162TIP3 H174060 0.620 6.422 4.148 0.4135 -0.7521 1.0501 39162TIP3 H274061 0.672 6.458 4.286 -1.3057 0.4238 1.4138 39163TIP3 OH274062 6.277 5.945 9.691 0.3012 0.1286 -0.0532 39163TIP3 H174063 6.296 6.012 9.626 0.0478 0.9538 0.6928 39163TIP3 H274064 6.298 5.862 9.648 -0.1676 0.6231 -1.2844 39164TIP3 OH274065 3.333 3.512 2.038 0.1686 0.2502 -0.2633 39164TIP3 H174066 3.395 3.441 2.024 1.0760 0.9629 0.0157 39164TIP3 H274067 3.332 3.525 2.133 -0.9780 -0.2427 -0.1995 39165TIP3 OH274068 7.313 10.452 4.635 -0.4841 -0.6879 -0.4241 39165TIP3 H174069 7.394 10.468 4.587 -0.7065 -1.3328 -1.0284 39165TIP3 H274070 7.258 10.527 4.613 0.3437 0.3487 0.9004 39166TIP3 OH274071 2.994 0.641 0.755 -0.4550 0.7910 -0.3626 39166TIP3 H174072 3.004 0.708 0.687 2.0929 0.4724 -0.3908 39166TIP3 H274073 3.015 0.559 0.711 -0.6775 0.3370 0.3574 39167TIP3 OH274074 7.647 5.666 0.053 -0.5791 -0.6257 0.0569 39167TIP3 H174075 7.560 5.687 0.088 -0.5484 -0.9581 0.3490 39167TIP3 H274076 7.706 5.728 0.096 -0.8931 0.8513 -1.5350 39168TIP3 OH274077 7.566 11.207 0.494 0.4483 0.4121 -0.3242 39168TIP3 H174078 7.596 11.294 0.469 0.2492 0.9002 1.0738 39168TIP3 H274079 7.568 11.206 0.590 -0.8875 -0.6282 -0.2592 39169TIP3 OH274080 6.428 4.427 1.891 0.0176 -0.2318 0.0395 39169TIP3 H174081 6.480 4.416 1.811 -0.0138 -0.3514 0.0355 39169TIP3 H274082 6.390 4.515 1.883 -0.3433 -0.4179 -0.2849 39170TIP3 OH274083 2.701 6.679 3.433 -0.3885 0.3170 0.1153 39170TIP3 H174084 2.666 6.665 3.345 0.4124 -0.3265 -0.1148 39170TIP3 H274085 2.685 6.596 3.479 -0.0156 0.3464 0.3032 39171TIP3 OH274086 0.604 2.845 13.036 0.2771 0.4814 0.2060 39171TIP3 H174087 0.639 2.932 13.016 1.8599 0.5891 2.8950 39171TIP3 H274088 0.542 2.860 13.107 0.2966 -0.5509 0.4526 39172TIP3 OH274089 6.755 6.215 2.438 0.4769 -0.2076 -0.3459 39172TIP3 H174090 6.795 6.163 2.508 -1.7703 3.0034 3.8098 39172TIP3 H274091 6.820 6.283 2.419 0.7938 -0.6515 -0.8749 39173TIP3 OH274092 3.957 9.162 0.100 0.0268 -0.6719 -0.5172 39173TIP3 H174093 3.909 9.083 0.076 0.4206 -0.8102 -0.8551 39173TIP3 H274094 3.893 9.233 0.090 -0.6479 -1.0479 0.8043 39174TIP3 OH274095 7.488 6.388 1.347 -0.4158 -0.2662 0.0442 39174TIP3 H174096 7.393 6.385 1.357 -0.4839 0.6702 -0.2653 39174TIP3 H274097 7.522 6.352 1.429 -1.0294 -1.7091 -0.3033 39175TIP3 OH274098 6.905 5.059 3.767 -0.3295 0.2278 -0.1568 39175TIP3 H174099 6.879 5.107 3.845 0.7284 1.1025 -0.3149 39175TIP3 H274100 6.915 5.126 3.699 -1.5336 -0.5424 -1.1473 39176TIP3 OH274101 2.894 2.832 4.312 -0.4257 0.5813 0.1929 39176TIP3 H174102 2.924 2.909 4.264 1.6757 -0.2600 0.0760 39176TIP3 H274103 2.969 2.773 4.312 -2.3619 -2.0587 -0.8665 39177TIP3 OH274104 5.969 8.954 0.218 0.1291 0.3969 -0.5599 39177TIP3 H174105 5.938 9.030 0.169 0.9707 0.5168 -0.9212 39177TIP3 H274106 5.971 8.983 0.309 0.5707 0.8531 -0.7114 39178TIP3 OH274107 6.727 5.659 1.890 -0.0888 0.1037 0.3037 39178TIP3 H174108 6.800 5.714 1.918 0.7966 -1.3220 0.8849 39178TIP3 H274109 6.673 5.648 1.969 -0.4350 0.3780 0.1099 39179TIP3 OH274110 2.981 6.434 3.587 0.3910 0.7096 -0.6607 39179TIP3 H174111 2.954 6.461 3.499 0.2713 0.8738 -0.5747 39179TIP3 H274112 2.899 6.423 3.635 0.2729 -2.2405 -1.3711 39180TIP3 OH274113 6.702 2.265 13.023 -0.7684 -0.3345 0.4691 39180TIP3 H174114 6.714 2.241 12.931 -0.4593 -0.4610 0.5387 39180TIP3 H274115 6.697 2.360 13.023 -2.3123 -0.3847 0.1522 39181TIP3 OH274116 2.248 4.628 13.133 -0.2156 -0.1627 0.2063 39181TIP3 H174117 2.193 4.705 13.151 0.8248 0.6216 0.1280 39181TIP3 H274118 2.329 4.664 13.098 -0.3680 -1.4005 -1.5678 39182TIP3 OH274119 10.469 2.652 1.138 0.0053 0.3926 0.5350 39182TIP3 H174120 10.374 2.664 1.142 -0.0356 0.3051 -0.0694 39182TIP3 H274121 10.484 2.609 1.054 0.4629 -0.7328 1.1731 39183TIP3 OH274122 7.864 3.561 3.892 -0.1661 0.2827 -0.1089 39183TIP3 H174123 7.866 3.465 3.892 -0.4144 0.2544 -1.9796 39183TIP3 H274124 7.955 3.587 3.901 -0.1065 -0.1210 0.4911 39184TIP3 OH274125 7.835 11.129 4.141 0.6376 0.5408 -0.4314 39184TIP3 H174126 7.880 11.045 4.135 2.8703 1.4733 1.3478 39184TIP3 H274127 7.893 11.190 4.095 -0.1277 1.3757 -0.3168 39185TIP3 OH274128 10.960 0.543 2.007 -0.7067 -0.3152 -0.4011 39185TIP3 H174129 10.944 0.629 2.046 -2.5064 -0.6476 -0.3456 39185TIP3 H274130 10.978 0.561 1.915 0.0025 0.1944 -0.1693 39186TIP3 OH274131 1.456 2.001 3.806 -0.2973 0.2411 -0.4532 39186TIP3 H174132 1.437 1.912 3.837 0.0220 0.4888 0.4886 39186TIP3 H274133 1.373 2.048 3.815 -0.5559 -0.0439 -1.2777 39187TIP3 OH274134 9.603 6.198 0.867 0.9490 0.8903 -0.4013 39187TIP3 H174135 9.627 6.142 0.793 0.0068 -0.7140 0.4542 39187TIP3 H274136 9.682 6.201 0.921 0.2029 -2.1607 1.0475 39188TIP3 OH274137 9.716 6.086 2.024 0.2596 -0.0576 -0.2591 39188TIP3 H174138 9.656 6.083 2.098 1.6811 -1.1093 0.9255 39188TIP3 H274139 9.775 6.012 2.039 0.6679 -0.2233 -2.3922 39189TIP3 OH274140 0.344 3.146 4.554 -0.3824 0.3724 -0.0617 39189TIP3 H174141 0.311 3.062 4.522 -0.9466 0.2871 0.7117 39189TIP3 H274142 0.265 3.199 4.566 -0.0070 1.1654 -0.9349 39190TIP3 OH274143 9.139 6.337 3.106 0.1754 -0.0892 -0.1773 39190TIP3 H174144 9.186 6.419 3.121 -0.3978 0.7423 -2.4710 39190TIP3 H274145 9.055 6.350 3.150 -1.0496 1.8133 -2.8245 39191TIP3 OH274146 1.800 4.913 2.194 -0.0788 0.6042 0.3536 39191TIP3 H174147 1.758 4.902 2.279 -0.9175 0.3391 -0.0857 39191TIP3 H274148 1.890 4.886 2.208 -0.1928 0.6296 1.1739 39192TIP3 OH274149 8.184 1.729 2.796 0.5076 -0.3963 0.0930 39192TIP3 H174150 8.095 1.712 2.827 0.5191 -1.7919 -0.5264 39192TIP3 H274151 8.236 1.738 2.875 -0.3083 1.3003 0.4738 39193TIP3 OH274152 2.887 8.958 0.659 0.4941 -0.1482 -0.7196 39193TIP3 H174153 2.964 9.001 0.698 1.5192 -3.5526 1.5235 39193TIP3 H274154 2.823 9.028 0.649 2.0833 1.9840 2.3217 39194TIP3 OH274155 9.861 5.490 10.802 -0.3514 0.3039 -0.5261 39194TIP3 H174156 9.863 5.465 10.709 -0.8273 -0.4709 -0.3379 39194TIP3 H274157 9.832 5.411 10.847 2.2693 -0.1154 0.5684 39195TIP3 OH274158 8.481 5.304 13.140 -0.1850 -0.1150 -0.1104 39195TIP3 H174159 8.391 5.279 13.120 0.1900 0.2121 -2.3768 39195TIP3 H274160 8.472 5.363 13.215 -1.7345 -0.9154 0.3980 39196TIP3 OH274161 6.010 0.785 3.372 -0.2880 -0.3715 0.4007 39196TIP3 H174162 6.010 0.878 3.395 -1.4287 -0.6544 1.7123 39196TIP3 H274163 6.096 0.769 3.333 -0.5042 1.4821 -0.9690 39197TIP3 OH274164 5.333 6.076 2.427 -0.7825 -0.5167 0.2314 39197TIP3 H174165 5.398 6.126 2.377 1.1837 -1.9750 1.2003 39197TIP3 H274166 5.288 6.142 2.480 0.7798 0.4155 0.4617 39198TIP3 OH274167 6.000 7.629 12.423 0.2731 -0.0654 -0.4446 39198TIP3 H174168 5.998 7.624 12.518 -0.7421 -0.5175 -0.4746 39198TIP3 H274169 6.091 7.612 12.400 0.2895 -1.2506 0.3911 39199TIP3 OH274170 4.997 8.671 1.749 -0.2084 -0.1865 0.5177 39199TIP3 H174171 5.046 8.752 1.736 0.7479 -0.5286 1.7893 39199TIP3 H274172 5.064 8.603 1.751 -1.0023 -1.0404 -0.5764 39200TIP3 OH274173 7.018 7.278 2.440 -0.4247 -0.3974 -0.1559 39200TIP3 H174174 6.935 7.232 2.445 -0.6881 -0.0323 -1.0004 39200TIP3 H274175 6.997 7.363 2.401 -0.1346 0.9181 2.3610 39201TIP3 OH274176 7.854 5.525 4.365 0.1100 0.1503 0.3208 39201TIP3 H174177 7.760 5.526 4.382 0.2081 0.6776 0.8855 39201TIP3 H274178 7.881 5.435 4.385 -0.8063 -1.0587 -3.1826 39202TIP3 OH274179 5.462 3.469 3.201 -0.1351 0.3948 0.0180 39202TIP3 H174180 5.527 3.483 3.270 -1.4275 2.9970 0.8495 39202TIP3 H274181 5.443 3.375 3.204 0.9250 0.1881 2.1828 39203TIP3 OH274182 7.274 5.616 2.666 -0.4102 0.0694 -0.1480 39203TIP3 H174183 7.247 5.653 2.582 -1.2627 -2.3013 -0.9941 39203TIP3 H274184 7.195 5.574 2.700 0.2237 -0.0095 1.2911 39204TIP3 OH274185 2.832 7.736 3.240 0.0498 0.7355 0.4058 39204TIP3 H174186 2.846 7.822 3.280 -1.7487 1.4707 -0.4503 39204TIP3 H274187 2.844 7.751 3.146 -2.0406 0.5011 0.0557 39205TIP3 OH274188 7.059 1.050 1.799 0.3396 -0.2549 0.3543 39205TIP3 H174189 7.019 0.993 1.733 0.3430 0.7164 -0.5355 39205TIP3 H274190 7.114 0.993 1.851 -0.2428 -1.1857 -0.0275 39206TIP3 OH274191 2.979 6.646 4.307 -0.3586 0.3182 0.2549 39206TIP3 H174192 2.998 6.563 4.265 -0.5926 -1.0897 2.7569 39206TIP3 H274193 2.888 6.665 4.285 -0.1956 0.1068 -0.6057 39207TIP3 OH274194 5.564 2.498 12.609 0.2985 0.0056 0.2155 39207TIP3 H174195 5.617 2.575 12.588 0.6130 -0.0297 0.8773 39207TIP3 H274196 5.536 2.464 12.523 2.1738 -0.5660 -0.2213 39208TIP3 OH274197 4.126 8.838 3.595 -0.8227 0.3064 0.1180 39208TIP3 H174198 4.091 8.915 3.551 1.8380 0.5852 -1.7126 39208TIP3 H274199 4.081 8.764 3.553 -1.5537 0.7392 0.1148 39209TIP3 OH274200 11.045 2.756 13.179 0.6407 0.3898 0.1111 39209TIP3 H174201 11.132 2.716 13.190 1.0038 1.6955 2.7457 39209TIP3 H274202 10.990 2.711 13.243 -0.6235 -0.2589 -1.3756 39210TIP3 OH274203 3.322 7.115 12.599 0.1084 -0.6582 -0.4167 39210TIP3 H174204 3.317 7.050 12.669 0.8154 0.4168 0.6817 39210TIP3 H274205 3.399 7.167 12.620 -0.2978 0.3851 -1.3843 39211TIP3 OH274206 3.560 4.658 3.429 0.6438 -0.1363 0.0292 39211TIP3 H174207 3.545 4.616 3.344 1.2632 0.2779 -0.2828 39211TIP3 H274208 3.645 4.700 3.422 0.9193 -0.4808 1.0152 39212TIP3 OH274209 8.686 0.180 4.154 1.0899 0.7104 -0.3636 39212TIP3 H174210 8.676 0.108 4.092 3.1394 -0.8650 0.9848 39212TIP3 H274211 8.649 0.148 4.236 0.2447 1.9889 -0.2092 39213TIP3 OH274212 3.408 7.490 3.891 0.2072 -0.5912 0.1588 39213TIP3 H174213 3.475 7.558 3.899 0.6905 -1.1372 0.8517 39213TIP3 H274214 3.455 7.413 3.859 -0.3706 -0.5601 -0.8080 39214TIP3 OH274215 11.353 9.196 3.598 0.1668 -0.7556 0.2134 39214TIP3 H174216 11.425 9.247 3.636 0.7361 -1.3040 -0.1133 39214TIP3 H274217 11.297 9.261 3.555 1.0852 -0.4354 -0.5249 39215TIP3 OH274218 0.760 4.508 4.853 0.0467 -0.2550 0.4240 39215TIP3 H174219 0.821 4.475 4.919 0.6048 0.2406 0.1735 39215TIP3 H274220 0.735 4.594 4.886 -0.6231 -0.5122 0.5894 39216TIP3 OH274221 11.310 3.767 1.341 0.2891 -0.0941 -0.2781 39216TIP3 H174222 11.265 3.796 1.420 0.6172 -0.7471 0.1596 39216TIP3 H274223 11.242 3.769 1.273 0.5246 2.6900 -0.5487 39217TIP3 OH274224 6.229 8.647 3.770 -0.9443 0.4073 -0.2311 39217TIP3 H174225 6.145 8.609 3.747 0.1429 -0.5696 -2.9804 39217TIP3 H274226 6.274 8.577 3.818 -1.5206 0.7966 0.9056 39218TIP3 OH274227 1.161 4.024 3.970 0.3405 -0.4467 -0.3903 39218TIP3 H174228 1.226 4.065 4.027 -0.5431 -1.7697 1.6676 39218TIP3 H274229 1.184 3.931 3.970 -0.8032 -0.7445 -0.6629 39219TIP3 OH274230 7.275 7.730 2.004 -0.4752 0.4309 0.1334 39219TIP3 H174231 7.257 7.776 1.922 -0.0627 0.4810 0.0671 39219TIP3 H274232 7.295 7.640 1.977 -2.2928 -0.0712 0.3440 39220TIP3 OH274233 8.038 11.558 11.710 0.0430 -0.1762 0.2670 39220TIP3 H174234 7.996 11.480 11.746 0.6500 -0.6459 -0.0163 39220TIP3 H274235 7.966 11.620 11.695 -0.3566 -0.4126 1.1558 39221TIP3 OH274236 2.102 6.477 4.033 -0.4620 -0.6510 -0.1624 39221TIP3 H174237 2.010 6.452 4.018 -0.5558 -0.3487 -0.0874 39221TIP3 H274238 2.150 6.430 3.964 -0.8022 0.0731 -0.9166 39222TIP3 OH274239 0.745 1.883 3.311 -0.3987 -0.0260 -0.5778 39222TIP3 H174240 0.672 1.907 3.368 0.6885 -0.7488 1.2172 39222TIP3 H274241 0.823 1.915 3.356 0.6260 -1.8900 -0.8932 39223TIP3 OH274242 1.738 1.176 12.417 -0.4182 -0.4739 -0.2349 39223TIP3 H174243 1.653 1.137 12.440 -0.2355 -1.1684 -0.7224 39223TIP3 H274244 1.742 1.170 12.322 0.2242 -0.5342 -0.2059 39224TIP3 OH274245 3.296 6.642 1.517 -0.1682 -0.3654 0.0826 39224TIP3 H174246 3.335 6.642 1.430 -0.2286 -1.5591 0.0369 39224TIP3 H274247 3.211 6.601 1.506 -0.8172 0.8330 0.4574 39225TIP3 OH274248 7.829 7.421 4.228 -0.1146 0.1460 -0.0386 39225TIP3 H174249 7.801 7.342 4.274 -0.0338 -0.1138 -0.4338 39225TIP3 H274250 7.812 7.492 4.290 0.9441 -0.3014 0.7839 39226TIP3 OH274251 2.312 4.366 13.050 0.1061 0.2086 -0.0507 39226TIP3 H174252 2.253 4.291 13.054 -0.6413 0.8524 2.1752 39226TIP3 H274253 2.255 4.439 13.025 0.5091 0.3472 -0.5824 39227TIP3 OH274254 9.966 5.915 4.729 0.2877 -0.1127 0.2587 39227TIP3 H174255 10.042 5.967 4.704 0.4267 0.1566 1.1823 39227TIP3 H274256 9.949 5.940 4.820 -0.0938 -1.1411 0.4844 39228TIP3 OH274257 10.864 2.844 1.434 -0.7227 0.4704 0.0465 39228TIP3 H174258 10.893 2.859 1.345 -0.7990 -0.6831 -0.1931 39228TIP3 H274259 10.935 2.878 1.489 -0.7713 1.3639 -0.4425 39229TIP3 OH274260 10.479 4.541 4.102 0.2495 -0.3554 -0.2580 39229TIP3 H174261 10.487 4.618 4.046 -1.7541 -0.0472 -0.1867 39229TIP3 H274262 10.463 4.468 4.042 0.6966 -0.4881 -0.2257 39230TIP3 OH274263 8.808 8.151 3.731 0.0247 -0.2332 0.4880 39230TIP3 H174264 8.869 8.222 3.713 -1.0074 0.5546 0.0127 39230TIP3 H274265 8.768 8.132 3.646 0.2388 -1.3415 0.6188 39231TIP3 OH274266 5.966 2.619 3.577 -0.2594 -0.5440 0.0125 39231TIP3 H174267 5.979 2.621 3.672 1.4134 -0.1487 -0.1853 39231TIP3 H274268 5.976 2.527 3.554 -1.2672 -0.7273 0.2811 39232TIP3 OH274269 1.444 9.501 2.418 0.1133 0.1141 -0.3368 39232TIP3 H174270 1.370 9.512 2.357 0.8815 1.0764 -1.1311 39232TIP3 H274271 1.444 9.407 2.438 -1.4799 0.1251 -0.1028 39233TIP3 OH274272 8.431 4.165 3.748 -0.0861 -0.0758 -0.5203 39233TIP3 H174273 8.399 4.244 3.704 -1.0291 -1.2548 -2.0484 39233TIP3 H274274 8.496 4.129 3.688 1.6275 0.4029 0.9570 39234TIP3 OH274275 2.049 1.455 8.591 -0.7532 -0.1105 0.5418 39234TIP3 H174276 2.047 1.448 8.495 0.1124 -3.1602 0.6478 39234TIP3 H274277 1.957 1.469 8.615 -1.0871 -0.0579 -0.6759 39235TIP3 OH274278 6.783 9.839 3.001 0.3662 0.1298 -0.6215 39235TIP3 H174279 6.815 9.804 3.085 -1.1802 -0.2979 -0.1793 39235TIP3 H274280 6.863 9.857 2.951 1.3428 0.7102 1.0509 39236TIP3 OH274281 2.826 9.780 3.415 0.4871 0.1061 -0.3026 39236TIP3 H174282 2.745 9.759 3.369 2.0735 0.1067 -3.3024 39236TIP3 H274283 2.807 9.860 3.463 -1.2535 0.1618 -1.0374 39237TIP3 OH274284 10.659 10.121 3.140 -0.1150 -0.0882 0.3644 39237TIP3 H174285 10.709 10.058 3.192 0.7700 -1.2178 -1.7621 39237TIP3 H274286 10.574 10.079 3.126 -0.5652 0.4661 1.3213 39238TIP3 OH274287 7.255 6.075 3.279 0.0171 0.2229 -0.0596 39238TIP3 H174288 7.277 6.088 3.371 1.5438 -0.0351 -0.3507 39238TIP3 H274289 7.175 6.023 3.280 0.0138 0.2313 1.1217 39239TIP3 OH274290 7.500 3.138 4.383 0.3766 -0.3138 -0.3965 39239TIP3 H174291 7.513 3.068 4.318 -1.2393 -2.4899 1.4428 39239TIP3 H274292 7.538 3.104 4.464 1.0869 1.7330 0.1923 39240TIP3 OH274293 5.630 2.073 11.904 -0.4797 0.1460 -0.1418 39240TIP3 H174294 5.610 1.994 11.853 -0.5284 -1.2138 1.9040 39240TIP3 H274295 5.544 2.111 11.922 -0.5081 0.1965 -0.3699 39241TIP3 OH274296 1.671 5.014 1.517 -0.1753 0.3480 -0.0369 39241TIP3 H174297 1.589 5.063 1.528 0.0002 0.8615 -0.9421 39241TIP3 H274298 1.666 4.980 1.428 0.2348 -0.3080 0.1899 39242TIP3 OH274299 0.954 10.231 1.691 -0.3678 0.2336 -0.2666 39242TIP3 H174300 0.971 10.178 1.614 1.5742 -0.7338 0.7507 39242TIP3 H274301 0.883 10.185 1.737 -0.6518 0.1174 -0.8153 39243TIP3 OH274302 10.737 8.418 12.394 0.1975 0.0286 -0.0665 39243TIP3 H174303 10.699 8.332 12.376 2.9612 -1.3338 0.1997 39243TIP3 H274304 10.661 8.477 12.398 -1.6167 -1.9367 -2.5125 39244TIP3 OH274305 2.030 5.519 3.584 -0.4700 -0.0138 0.3598 39244TIP3 H174306 1.976 5.588 3.622 -0.4867 -0.6090 1.4438 39244TIP3 H274307 2.119 5.556 3.584 -0.8672 1.0665 -1.6727 39245TIP3 OH274308 10.573 1.079 1.054 -0.3574 -0.1276 -0.4992 39245TIP3 H174309 10.538 1.159 1.091 -1.7149 -0.9883 0.1621 39245TIP3 H274310 10.655 1.064 1.103 -0.6325 0.2943 0.1011 39246TIP3 OH274311 5.630 0.561 3.698 -0.3669 0.0258 -0.2411 39246TIP3 H174312 5.676 0.536 3.618 -1.3578 0.0265 -0.8273 39246TIP3 H274313 5.581 0.482 3.723 0.6765 -0.2837 0.9172 39247TIP3 OH274314 10.712 3.865 13.445 0.5503 0.5861 0.2131 39247TIP3 H174315 10.794 3.866 13.495 -0.2478 -0.6617 1.6398 39247TIP3 H274316 10.702 3.774 13.416 0.3422 1.0205 -1.1483 39248TIP3 OH274317 5.816 8.511 4.235 -0.2764 0.6545 0.1864 39248TIP3 H174318 5.897 8.539 4.192 -0.8982 0.8551 -0.9006 39248TIP3 H274319 5.820 8.550 4.322 0.7264 0.7766 0.0969 39249TIP3 OH274320 4.374 8.638 12.593 -0.7245 0.2572 0.0445 39249TIP3 H174321 4.387 8.641 12.688 3.2362 0.2934 -0.3350 39249TIP3 H274322 4.370 8.730 12.567 -0.6946 0.2722 0.0931 39250TIP3 OH274323 8.369 3.512 3.111 0.1097 0.2402 0.3611 39250TIP3 H174324 8.418 3.591 3.134 0.8082 0.0808 -0.5211 39250TIP3 H274325 8.436 3.451 3.081 -0.6810 0.2603 -1.5427 39251TIP3 OH274326 9.595 6.935 12.571 -0.6977 -0.2083 -0.0631 39251TIP3 H174327 9.600 7.029 12.559 0.1156 -0.4935 -2.4571 39251TIP3 H274328 9.504 6.913 12.548 0.0662 -0.3714 -3.4440 39252TIP3 OH274329 3.783 6.373 1.629 0.0218 -0.2780 0.1888 39252TIP3 H174330 3.760 6.317 1.703 2.1976 -1.1652 0.2765 39252TIP3 H274331 3.798 6.460 1.668 2.7674 -1.0822 1.1889 39253TIP3 OH274332 5.579 4.683 3.461 -0.5374 0.3178 -0.4336 39253TIP3 H174333 5.667 4.705 3.490 -0.8705 -1.9065 2.8777 39253TIP3 H274334 5.591 4.615 3.395 0.2830 -0.5946 0.6207 39254TIP3 OH274335 10.486 4.289 2.721 -0.1768 0.0061 0.5533 39254TIP3 H174336 10.450 4.313 2.807 0.3353 1.6548 0.3523 39254TIP3 H274337 10.434 4.341 2.659 -0.3297 -0.9287 -0.1249 39255TIP3 OH274338 7.526 9.071 2.062 0.4931 0.4511 -0.2303 39255TIP3 H174339 7.456 9.125 2.100 -0.5276 -0.7244 -0.3588 39255TIP3 H274340 7.588 9.134 2.027 -0.4913 1.5439 -0.0914 39256TIP3 OH274341 6.110 10.618 1.673 -0.0814 0.0065 -0.0925 39256TIP3 H174342 6.148 10.618 1.761 1.8266 1.1198 -0.8478 39256TIP3 H274343 6.186 10.618 1.615 -1.2444 1.7985 -1.7147 39257TIP3 OH274344 6.381 7.164 4.648 -0.0508 0.0943 -0.3743 39257TIP3 H174345 6.424 7.212 4.719 0.0280 -0.3544 -0.1124 39257TIP3 H274346 6.415 7.075 4.657 0.3901 0.1582 -1.3182 39258TIP3 OH274347 6.458 5.648 2.832 0.1657 -0.1559 -0.1342 39258TIP3 H174348 6.552 5.642 2.818 0.2867 -1.3928 0.9612 39258TIP3 H274349 6.446 5.727 2.885 0.2760 1.4042 -2.3006 39259TIP3 OH274350 2.257 4.441 0.278 -0.0557 0.2548 -0.4506 39259TIP3 H174351 2.216 4.527 0.270 -0.4693 -0.0207 -1.3914 39259TIP3 H274352 2.340 4.449 0.230 -0.3408 -0.0198 -0.9978 39260TIP3 OH274353 0.476 7.561 8.493 -0.1884 0.0428 0.0240 39260TIP3 H174354 0.447 7.604 8.413 -0.6446 0.0163 0.1697 39260TIP3 H274355 0.397 7.521 8.529 0.2925 -1.2822 -0.3216 39261TIP3 OH274356 1.728 1.150 3.450 -0.1345 0.4880 0.3257 39261TIP3 H174357 1.717 1.212 3.522 1.0598 0.2832 0.7125 39261TIP3 H274358 1.804 1.183 3.402 -1.3674 1.0598 -1.3311 39262TIP3 OH274359 6.234 4.296 4.431 -0.2153 0.4548 -0.3073 39262TIP3 H174360 6.168 4.352 4.473 -0.5785 0.9382 -1.5066 39262TIP3 H274361 6.291 4.356 4.384 0.5276 -0.0449 -0.0672 39263TIP3 OH274362 10.468 11.415 2.840 -0.0316 0.1247 0.4944 39263TIP3 H174363 10.559 11.385 2.847 0.2237 0.7610 0.0904 39263TIP3 H274364 10.449 11.453 2.926 0.7653 1.7605 -0.0056 39264TIP3 OH274365 0.009 4.278 11.238 0.0129 0.0106 -0.0835 39264TIP3 H174366 0.064 4.349 11.271 0.7968 -0.7699 0.3595 39264TIP3 H274367 0.070 4.205 11.226 -0.7606 -0.5656 -0.5833 39265TIP3 OH274368 0.307 3.641 12.780 0.0254 -0.6178 -0.0900 39265TIP3 H174369 0.263 3.726 12.769 2.8559 0.7824 -1.7600 39265TIP3 H274370 0.389 3.663 12.824 1.1618 -2.3727 -1.2506 39266TIP3 OH274371 8.381 7.182 1.604 0.1844 -0.5687 -0.7732 39266TIP3 H174372 8.341 7.230 1.531 1.3985 0.3149 -0.8877 39266TIP3 H274373 8.364 7.237 1.681 1.3890 -0.0346 -0.8698 39267TIP3 OH274374 3.029 0.110 2.272 0.8160 0.4045 0.6197 39267TIP3 H174375 3.088 0.075 2.205 -0.4222 1.1320 -0.9065 39267TIP3 H274376 2.961 0.043 2.280 0.5631 0.6593 0.5993 39268TIP3 OH274377 8.876 10.816 2.070 0.2787 0.0993 -0.3771 39268TIP3 H174378 8.922 10.867 2.137 -0.4402 -0.3622 0.4706 39268TIP3 H274379 8.946 10.782 2.014 0.9221 0.0024 0.4773 39269TIP3 OH274380 8.971 7.901 2.477 0.0931 0.2989 -0.1356 39269TIP3 H174381 8.973 7.984 2.525 2.6439 1.2201 -1.6592 39269TIP3 H274382 8.904 7.914 2.410 -0.1921 0.7460 0.2239 39270TIP3 OH274383 8.944 2.289 3.347 -0.3079 0.2653 0.0970 39270TIP3 H174384 8.920 2.222 3.411 -0.9684 1.0435 0.7027 39270TIP3 H274385 8.860 2.326 3.319 0.0280 0.5979 -0.4835 39271TIP3 OH274386 2.797 4.999 0.604 -0.4197 -0.4048 -0.5451 39271TIP3 H174387 2.861 5.069 0.591 0.3897 -1.2846 -1.4362 39271TIP3 H274388 2.713 5.038 0.580 -0.0465 0.3848 -0.5961 39272TIP3 OH274389 1.357 2.582 0.198 0.5902 -0.3311 0.2534 39272TIP3 H174390 1.283 2.520 0.197 -0.0783 0.4540 0.0451 39272TIP3 H274391 1.432 2.529 0.225 -0.3772 -0.8021 2.2420 39273TIP3 OH274392 9.009 9.134 12.719 0.1665 0.3262 0.7310 39273TIP3 H174393 9.012 9.165 12.809 3.2659 0.6697 0.5888 39273TIP3 H274394 9.073 9.187 12.672 -1.6523 0.4604 -1.8487 39274TIP3 OH274395 4.481 4.617 0.122 -0.1754 0.3238 0.3207 39274TIP3 H174396 4.568 4.598 0.086 0.0839 2.5631 -0.4486 39274TIP3 H274397 4.482 4.712 0.135 -2.9559 0.6102 -0.9644 39275TIP3 OH274398 2.043 11.038 3.358 0.0371 -0.2598 -0.4750 39275TIP3 H174399 2.034 11.133 3.346 1.9383 -0.0636 -0.5276 39275TIP3 H274400 2.020 11.002 3.272 -0.1946 0.1734 -0.6025 39276TIP3 OH274401 8.426 4.258 3.459 -0.1716 0.5178 -0.0570 39276TIP3 H174402 8.411 4.342 3.502 1.1497 1.5798 -1.5655 39276TIP3 H274403 8.342 4.212 3.467 -0.9041 1.9291 0.8603 39277TIP3 OH274404 3.295 7.267 12.380 -0.6344 -0.4365 0.0353 39277TIP3 H174405 3.291 7.212 12.458 -0.5996 -1.5549 -0.7375 39277TIP3 H274406 3.256 7.214 12.311 -1.2781 0.7938 -0.5739 39278TIP3 OH274407 7.051 8.777 12.849 0.9788 0.0862 0.4367 39278TIP3 H174408 7.049 8.849 12.786 1.0664 -0.0434 0.2857 39278TIP3 H274409 7.144 8.761 12.865 0.9809 -0.6551 -0.2909 39279TIP3 OH274410 10.261 7.946 1.491 -0.2234 -0.0596 0.4456 39279TIP3 H174411 10.312 7.989 1.560 0.4852 -0.4588 0.1854 39279TIP3 H274412 10.325 7.927 1.422 -0.7328 -0.5302 0.0882 39280TIP3 OH274413 4.286 4.303 2.311 0.3119 -0.2451 0.1283 39280TIP3 H174414 4.363 4.311 2.255 -0.3915 -1.1393 -1.0104 39280TIP3 H274415 4.297 4.220 2.356 -0.1974 -0.5975 -0.3860 39281TIP3 OH274416 0.170 9.661 3.156 -0.1773 -0.4163 0.4267 39281TIP3 H174417 0.188 9.750 3.126 0.9705 -0.7159 0.1710 39281TIP3 H274418 0.079 9.664 3.188 -0.9442 0.2884 -1.6558 39282TIP3 OH274419 7.596 11.108 3.868 0.2850 0.0949 0.1989 39282TIP3 H174420 7.627 11.048 3.935 1.2022 -0.3567 -0.6095 39282TIP3 H274421 7.625 11.069 3.785 -0.7091 0.7016 -0.4548 39283TIP3 OH274422 4.489 3.041 1.846 -0.0714 0.2496 0.1585 39283TIP3 H174423 4.487 3.116 1.786 0.6590 -1.0833 -1.6210 39283TIP3 H274424 4.576 3.043 1.885 0.3046 -0.1981 -0.6328 39284TIP3 OH274425 8.776 7.096 1.330 0.4943 -0.0755 -0.2245 39284TIP3 H174426 8.810 7.018 1.288 -0.1684 -0.1202 -0.6892 39284TIP3 H274427 8.689 7.072 1.359 -0.0546 0.7375 -1.1312 39285TIP3 OH274428 1.189 7.710 2.587 0.4966 -0.1594 0.0177 39285TIP3 H174429 1.118 7.703 2.523 0.7386 0.2820 -0.3119 39285TIP3 H274430 1.268 7.688 2.537 0.8538 1.4388 -0.2009 39286TIP3 OH274431 0.191 3.417 2.790 0.9119 0.2736 0.3554 39286TIP3 H174432 0.201 3.420 2.695 1.1361 2.1659 0.3923 39286TIP3 H274433 0.280 3.429 2.824 0.6792 0.8993 0.7732 39287TIP3 OH274434 7.861 1.459 1.770 0.2168 -0.2581 0.2586 39287TIP3 H174435 7.787 1.489 1.716 0.8369 2.2321 0.6425 39287TIP3 H274436 7.924 1.424 1.707 -0.5263 -0.7270 -0.2467 39288TIP3 OH274437 8.725 2.017 1.171 0.2172 0.2917 0.4168 39288TIP3 H174438 8.687 2.054 1.091 -0.6999 -0.7915 0.3146 39288TIP3 H274439 8.788 1.952 1.140 -1.3101 -1.3289 0.4753 39289TIP3 OH274440 6.917 8.715 2.891 -0.3277 0.1755 -0.0769 39289TIP3 H174441 6.837 8.752 2.928 -0.2256 1.9064 -1.4641 39289TIP3 H274442 6.889 8.675 2.809 0.3401 1.8610 -1.1894 39290TIP3 OH274443 8.586 10.705 10.632 -0.1139 0.2242 0.2588 39290TIP3 H174444 8.608 10.660 10.714 -1.1886 0.2514 0.5695 39290TIP3 H274445 8.664 10.694 10.577 0.2661 -0.5938 0.9442 39291TIP3 OH274446 6.327 6.690 4.050 0.0386 0.6976 0.5290 39291TIP3 H174447 6.389 6.744 4.000 -1.1023 1.8525 0.2962 39291TIP3 H274448 6.304 6.744 4.125 -1.1984 0.5921 0.2429 39292TIP3 OH274449 1.072 4.259 3.096 0.2311 -0.2726 0.4164 39292TIP3 H174450 1.017 4.290 3.168 0.8406 -0.2215 0.8749 39292TIP3 H274451 1.046 4.168 3.083 -0.4848 -0.0310 0.1160 39293TIP3 OH274452 9.030 10.905 4.509 -0.4434 0.0827 0.3787 39293TIP3 H174453 9.119 10.936 4.527 -0.3178 1.4282 -2.1625 39293TIP3 H274454 9.043 10.819 4.470 -0.0550 1.1014 -1.8458 39294TIP3 OH274455 11.214 3.164 3.551 -0.0605 0.1481 -0.5390 39294TIP3 H174456 11.245 3.189 3.464 0.5376 -1.6762 -0.9030 39294TIP3 H274457 11.120 3.181 3.549 -0.2366 -0.8630 -1.9319 39295TIP3 OH274458 7.144 2.858 2.439 0.8517 0.1606 0.1275 39295TIP3 H174459 7.100 2.903 2.511 0.0216 0.9752 -0.8538 39295TIP3 H274460 7.135 2.918 2.365 1.6560 -0.6708 -0.6672 39296TIP3 OH274461 8.090 6.675 2.969 0.1244 -0.3300 -0.3864 39296TIP3 H174462 8.114 6.632 2.887 -0.2204 -0.6943 -0.3005 39296TIP3 H274463 8.015 6.730 2.948 -0.4821 -1.0475 -0.1559 39297TIP3 OH274464 6.785 1.590 12.378 0.4016 -0.8300 0.7210 39297TIP3 H174465 6.730 1.592 12.456 1.4108 0.6934 1.4487 39297TIP3 H274466 6.748 1.657 12.321 -0.8190 -2.4676 -0.5355 39298TIP3 OH274467 4.439 4.123 1.492 -0.1964 0.5397 -0.1998 39298TIP3 H174468 4.459 4.135 1.584 -0.0857 2.4183 -0.4437 39298TIP3 H274469 4.436 4.211 1.456 0.0713 -0.1703 -2.0672 39299TIP3 OH274470 7.188 4.529 0.186 -0.0838 0.0366 0.1740 39299TIP3 H174471 7.196 4.505 0.278 0.2197 -1.0775 -0.1185 39299TIP3 H274472 7.273 4.507 0.148 -0.0555 0.9020 -0.2895 39300TIP3 OH274473 7.870 2.781 3.811 0.0183 0.1693 -0.5928 39300TIP3 H174474 7.956 2.757 3.843 0.2905 -0.0086 -1.4389 39300TIP3 H274475 7.844 2.855 3.866 1.3518 1.2011 -1.2765 39301TIP3 OH274476 5.657 0.825 10.551 -0.5370 0.1734 0.4740 39301TIP3 H174477 5.741 0.824 10.597 -0.1092 0.4373 -0.2843 39301TIP3 H274478 5.643 0.917 10.529 -1.8266 0.3918 1.9967 39302TIP3 OH274479 4.643 11.353 12.160 -0.2438 -0.3244 -0.9888 39302TIP3 H174480 4.738 11.342 12.149 -0.2681 -0.7370 -0.8104 39302TIP3 H274481 4.622 11.431 12.109 0.1700 -0.3159 -1.1526 39303TIP3 OH274482 2.129 0.935 4.572 -0.2193 -0.1978 -0.3942 39303TIP3 H174483 2.086 0.965 4.492 0.7355 -0.1068 -0.8793 39303TIP3 H274484 2.190 1.006 4.595 1.5235 -1.3875 -1.1373 39304TIP3 OH274485 8.463 0.237 4.586 0.6936 0.3608 -0.2076 39304TIP3 H174486 8.503 0.307 4.533 0.1114 1.0782 0.2674 39304TIP3 H274487 8.393 0.282 4.634 -0.8797 -0.8947 -1.2394 39305TIP3 OH274488 5.908 3.351 4.292 -0.1241 -0.3712 0.5078 39305TIP3 H174489 5.994 3.326 4.325 0.5804 1.9545 0.6470 39305TIP3 H274490 5.902 3.309 4.206 0.4490 -1.8322 1.1513 39306TIP3 OH274491 4.832 5.673 3.274 -0.1141 0.1033 -0.0422 39306TIP3 H174492 4.891 5.636 3.208 -3.8664 -2.4727 -2.3686 39306TIP3 H274493 4.840 5.614 3.349 2.6871 1.8799 1.2196 39307TIP3 OH274494 8.934 1.510 12.403 0.5587 0.3836 -0.5959 39307TIP3 H174495 8.974 1.475 12.483 -0.6639 -3.8202 -1.6053 39307TIP3 H274496 8.947 1.441 12.338 -2.4022 1.7237 -2.7874 39308TIP3 OH274497 6.951 1.612 3.697 0.3135 0.2053 -0.0658 39308TIP3 H174498 6.998 1.667 3.760 -0.5258 0.5654 0.2662 39308TIP3 H274499 6.982 1.523 3.716 0.0671 0.3065 0.8703 39309TIP3 OH274500 6.757 4.298 4.656 -0.3056 0.1527 -0.1071 39309TIP3 H174501 6.834 4.292 4.713 -0.1385 -0.1207 -0.3548 39309TIP3 H274502 6.776 4.372 4.598 -0.5315 0.5094 0.2737 39310TIP3 OH274503 11.555 0.319 13.071 0.3107 -0.4435 0.1945 39310TIP3 H174504 11.588 0.406 13.049 0.3154 -0.2503 0.9339 39310TIP3 H274505 11.619 0.284 13.133 -0.0521 -0.6913 0.4363 39311TIP3 OH274506 10.728 4.930 10.140 -0.7160 -0.8709 -0.9419 39311TIP3 H174507 10.754 4.974 10.059 1.3149 1.9039 1.0523 39311TIP3 H274508 10.786 4.853 10.144 1.3052 0.5802 -0.7736 39312TIP3 OH274509 10.844 2.237 3.347 -0.1007 -0.3691 -0.0874 39312TIP3 H174510 10.924 2.251 3.296 0.1983 0.3488 0.5657 39312TIP3 H274511 10.773 2.251 3.284 0.2671 0.2018 -0.3829 39313TIP3 OH274512 3.392 9.574 0.505 -0.0100 0.0422 -0.0361 39313TIP3 H174513 3.471 9.538 0.545 0.1374 0.1622 -0.2168 39313TIP3 H274514 3.409 9.571 0.411 -0.3664 -0.2666 -0.0964 39314TIP3 OH274515 6.959 0.937 1.331 0.2663 0.1032 0.1349 39314TIP3 H174516 6.885 0.990 1.358 0.3973 1.8267 -2.4562 39314TIP3 H274517 7.035 0.995 1.341 1.0361 -1.0278 1.0886 39315TIP3 OH274518 3.427 5.547 0.411 0.1043 0.2983 0.1666 39315TIP3 H174519 3.355 5.515 0.357 0.6729 0.8379 -0.9322 39315TIP3 H274520 3.505 5.537 0.357 0.9057 -0.4662 1.4177 39316TIP3 OH274521 6.171 2.908 4.184 -0.3590 -0.0263 0.2348 39316TIP3 H174522 6.152 2.900 4.278 -1.2879 -1.1518 -0.0249 39316TIP3 H274523 6.104 2.853 4.142 -0.0635 0.6174 -1.0961 39317TIP3 OH274524 3.917 1.736 0.909 0.1912 -0.0185 0.3105 39317TIP3 H174525 3.932 1.826 0.938 0.9358 0.1666 -0.6162 39317TIP3 H274526 3.999 1.710 0.867 -0.0480 -1.0996 0.4790 39318TIP3 OH274527 8.064 1.094 4.677 0.4062 -0.3720 -0.0240 39318TIP3 H174528 7.980 1.136 4.693 0.7920 0.9131 -1.2000 39318TIP3 H274529 8.129 1.157 4.706 0.9890 -1.0994 0.2901 39319TIP3 OH274530 5.293 0.386 9.227 -0.0467 0.1874 0.6619 39319TIP3 H174531 5.365 0.349 9.176 -0.7881 0.3228 -0.5383 39319TIP3 H274532 5.334 0.417 9.307 1.3567 0.8710 -0.2741 39320TIP3 OH274533 2.134 4.801 4.017 0.0749 -0.6516 0.3690 39320TIP3 H174534 2.046 4.779 4.047 0.8785 -0.8914 2.7300 39320TIP3 H274535 2.131 4.789 3.922 -2.0961 -1.7913 0.5354 39321TIP3 OH274536 10.638 7.299 3.455 0.1270 0.5638 0.0071 39321TIP3 H174537 10.587 7.379 3.461 -1.0277 -0.1371 -0.0383 39321TIP3 H274538 10.623 7.267 3.366 -0.3944 -0.2997 0.3844 39322TIP3 OH274539 1.172 0.640 13.351 0.0601 -0.2593 -0.2590 39322TIP3 H174540 1.216 0.660 13.433 0.5750 0.3074 -0.6655 39322TIP3 H274541 1.151 0.547 13.357 1.1068 -0.4836 0.0408 39323TIP3 OH274542 0.674 5.824 2.879 -0.8771 0.1417 -0.0767 39323TIP3 H174543 0.638 5.907 2.851 -1.6838 -0.6086 -1.3251 39323TIP3 H274544 0.601 5.778 2.921 -0.3889 0.1297 0.7836 39324TIP3 OH274545 1.146 7.147 2.340 -0.0592 -0.3753 -0.0043 39324TIP3 H174546 1.210 7.141 2.412 0.2033 2.0452 0.0553 39324TIP3 H274547 1.198 7.174 2.264 -0.7710 0.1804 -0.3085 39325TIP3 OH274548 9.990 1.940 3.077 -0.4585 0.3623 -0.2647 39325TIP3 H174549 9.950 2.016 3.035 -0.9467 0.5311 0.4798 39325TIP3 H274550 9.967 1.949 3.170 -0.3119 -0.5656 -0.1283 39326TIP3 OH274551 6.542 2.172 4.417 -0.4460 0.1668 0.0312 39326TIP3 H174552 6.602 2.247 4.423 0.0587 -0.2453 0.1762 39326TIP3 H274553 6.489 2.179 4.497 0.3216 -0.2379 0.5885 39327TIP3 OH274554 9.103 6.944 0.214 -0.3622 0.4216 -0.2717 39327TIP3 H174555 9.153 6.890 0.152 0.9195 -1.5833 2.2928 39327TIP3 H274556 9.165 7.011 0.242 -0.0613 -0.2491 0.7048 39328TIP3 OH274557 8.736 5.125 2.490 -0.2561 -0.5704 -0.2095 39328TIP3 H174558 8.831 5.127 2.493 -0.2752 0.8639 0.6008 39328TIP3 H274559 8.715 5.056 2.427 1.3160 -0.3351 -1.0417 39329TIP3 OH274560 9.668 9.017 4.478 -0.7810 0.3330 0.0245 39329TIP3 H174561 9.675 8.956 4.552 -1.4587 -0.9667 -0.9395 39329TIP3 H274562 9.584 9.061 4.491 -1.2383 -0.4215 -0.3484 39330TIP3 OH274563 5.054 7.038 0.662 -0.4236 0.5161 0.0841 39330TIP3 H174564 4.999 6.960 0.654 -0.6388 0.4669 1.6637 39330TIP3 H274565 4.996 7.105 0.698 0.4790 0.4802 1.7281 39331TIP3 OH274566 6.211 5.143 2.459 -0.3201 -0.3128 0.3043 39331TIP3 H174567 6.175 5.125 2.372 0.7415 -0.6943 -0.0749 39331TIP3 H274568 6.196 5.236 2.472 0.1078 -0.1075 -0.5840 39332TIP3 OH274569 10.244 3.556 3.209 0.2262 0.3018 -0.0320 39332TIP3 H174570 10.290 3.630 3.169 -1.2014 0.6209 -1.1703 39332TIP3 H274571 10.158 3.557 3.167 -0.2284 -1.2857 0.8224 39333TIP3 OH274572 11.025 5.484 1.956 0.0378 0.4266 -0.1267 39333TIP3 H174573 10.957 5.552 1.954 -1.1110 -0.6712 0.6908 39333TIP3 H274574 11.000 5.423 1.887 -0.5477 -0.6566 1.0161 39334TIP3 OH274575 5.693 8.720 1.091 0.1765 -0.6175 0.1170 39334TIP3 H174576 5.624 8.693 1.030 -0.6038 -0.9408 1.1080 39334TIP3 H274577 5.724 8.638 1.130 -0.6916 -0.2961 1.5541 39335TIP3 OH274578 9.120 8.915 2.770 0.3167 0.1280 0.2134 39335TIP3 H174579 9.088 8.838 2.723 2.2999 0.1805 -1.3254 39335TIP3 H274580 9.058 8.926 2.842 -0.9523 -1.9175 -0.4841 39336TIP3 OH274581 7.880 7.903 4.443 -0.4901 -0.3635 0.7540 39336TIP3 H174582 7.802 7.940 4.401 -0.4559 -1.7764 -0.6397 39336TIP3 H274583 7.902 7.966 4.512 -1.8047 0.9687 0.0213 39337TIP3 OH274584 7.007 10.831 1.100 -0.1294 0.3475 0.2833 39337TIP3 H174585 6.969 10.882 1.029 -0.9100 0.7940 1.0063 39337TIP3 H274586 6.933 10.806 1.154 0.6163 1.6557 2.0110 39338TIP3 OH274587 6.679 1.288 3.641 -0.2742 0.0095 0.1018 39338TIP3 H174588 6.729 1.352 3.590 -1.1764 1.1414 0.6169 39338TIP3 H274589 6.746 1.230 3.678 0.4386 -0.7044 -2.0945 39339TIP3 OH274590 5.378 11.061 3.030 0.5800 -0.6661 0.2017 39339TIP3 H174591 5.412 11.012 3.105 -0.4789 -1.5046 0.1582 39339TIP3 H274592 5.433 11.032 2.957 1.3029 -0.2080 0.5457 39340TIP3 OH274593 4.990 6.333 5.078 -0.0644 0.0543 -0.0116 39340TIP3 H174594 4.897 6.309 5.076 -0.7215 2.2697 -3.0831 39340TIP3 H274595 5.035 6.251 5.059 -1.5516 -0.6922 -0.5581 39341TIP3 OH274596 10.194 7.935 3.896 0.1857 -0.3358 -0.2129 39341TIP3 H174597 10.117 7.978 3.934 -0.2847 -0.3455 -1.1228 39341TIP3 H274598 10.210 7.859 3.952 0.4710 0.5066 0.8771 39342TIP3 OH274599 4.547 6.734 13.068 0.3041 0.7581 0.5253 39342TIP3 H174600 4.457 6.722 13.039 0.2295 0.6761 0.7920 39342TIP3 H274601 4.596 6.665 13.022 0.1049 0.3098 0.9736 39343TIP3 OH274602 3.088 8.098 1.542 0.2663 -0.7339 -0.0449 39343TIP3 H174603 3.131 8.178 1.512 -0.6563 0.3466 1.3745 39343TIP3 H274604 3.084 8.042 1.464 0.1451 0.9473 -1.2978 39344TIP3 OH274605 1.480 8.787 2.662 -0.2026 0.2624 -0.1109 39344TIP3 H174606 1.557 8.771 2.607 0.0561 0.5810 0.1526 39344TIP3 H274607 1.453 8.700 2.691 1.1845 0.2563 1.3051 39345TIP3 OH274608 10.363 7.637 2.969 0.8989 0.2201 -0.5455 39345TIP3 H174609 10.387 7.724 2.936 -0.9210 0.1553 -2.2057 39345TIP3 H274610 10.377 7.579 2.895 -2.6045 -0.0575 -1.1246 39346TIP3 OH274611 5.838 8.733 3.374 -0.3637 0.3626 0.6897 39346TIP3 H174612 5.864 8.816 3.414 1.6547 0.4701 -0.7182 39346TIP3 H274613 5.895 8.668 3.417 0.5811 0.2410 -0.6969 39347TIP3 OH274614 7.566 1.845 12.428 0.2184 0.0426 -0.3003 39347TIP3 H174615 7.483 1.823 12.385 0.0111 0.4731 -0.1245 39347TIP3 H274616 7.632 1.834 12.359 -0.1297 0.8881 -0.7800 39348TIP3 OH274617 3.808 8.766 4.246 0.7520 0.1677 0.2272 39348TIP3 H174618 3.833 8.854 4.275 2.2719 0.1035 -0.7831 39348TIP3 H274619 3.886 8.713 4.261 -0.2163 -1.0927 1.0260 39349TIP3 OH274620 11.489 0.258 10.186 -0.1558 0.0118 0.1207 39349TIP3 H174621 11.478 0.165 10.166 0.2075 -0.0932 0.3892 39349TIP3 H274622 11.475 0.264 10.281 -0.5637 0.2912 0.0431 39350TIP3 OH274623 10.329 7.939 13.182 0.6320 0.1319 0.0393 39350TIP3 H174624 10.399 7.933 13.247 0.6438 -0.0528 0.0100 39350TIP3 H274625 10.250 7.911 13.229 0.7974 -0.8936 -0.2721 39351TIP3 OH274626 5.794 5.655 1.281 -0.1274 -0.7723 -0.3188 39351TIP3 H174627 5.827 5.622 1.365 1.1906 0.3805 -0.3439 39351TIP3 H274628 5.758 5.741 1.302 0.8660 -0.1592 -1.0233 39352TIP3 OH274629 0.080 5.955 0.869 0.1293 -0.0170 -0.4621 39352TIP3 H174630 0.025 5.897 0.921 -0.1665 0.8095 0.1599 39352TIP3 H274631 0.118 6.016 0.932 -0.5725 1.2824 -1.2538 39353TIP3 OH274632 5.130 3.876 2.644 0.6230 -0.3440 -0.0364 39353TIP3 H174633 5.128 3.947 2.708 0.8562 -0.5958 0.2599 39353TIP3 H274634 5.200 3.818 2.675 -0.1860 -1.1948 0.2606 39354TIP3 OH274635 3.314 3.030 3.551 0.2845 0.4212 0.0510 39354TIP3 H174636 3.229 3.040 3.510 -0.3768 0.4769 1.3808 39354TIP3 H274637 3.306 3.076 3.635 1.1493 -0.7752 0.8319 39355TIP3 OH274638 11.594 7.536 1.994 0.6404 0.3236 -0.2070 39355TIP3 H174639 11.575 7.629 2.004 0.5317 0.1964 0.8897 39355TIP3 H274640 11.534 7.506 1.925 -0.6221 0.6820 0.7084 39356TIP3 OH274641 5.065 2.787 3.058 -0.1200 0.3323 -0.4565 39356TIP3 H174642 5.107 2.837 3.128 0.0703 -0.6691 0.1757 39356TIP3 H274643 5.127 2.716 3.040 -1.8574 -1.7262 1.1279 39357TIP3 OH274644 8.603 4.928 5.547 0.3087 0.1752 -0.4909 39357TIP3 H174645 8.640 5.013 5.523 1.2467 -0.1846 -0.3540 39357TIP3 H274646 8.525 4.950 5.598 1.3725 1.0009 0.8700 39358TIP3 OH274647 10.422 9.790 0.030 -0.4323 0.1973 0.4083 39358TIP3 H174648 10.351 9.799 0.094 -0.2765 2.1078 0.3670 39358TIP3 H274649 10.499 9.773 0.083 -0.5161 0.5408 0.6483 39359TIP3 OH274650 3.300 4.583 5.138 -0.3884 0.0553 -0.1516 39359TIP3 H174651 3.310 4.556 5.229 0.8771 1.3914 0.1456 39359TIP3 H274652 3.213 4.552 5.113 -0.5930 -0.6978 1.3654 39360TIP3 OH274653 9.649 4.007 1.032 -0.2309 0.0778 -0.8155 39360TIP3 H174654 9.741 4.022 1.053 -0.5226 -1.0320 1.6177 39360TIP3 H274655 9.606 4.091 1.048 0.2366 0.3723 -1.1108 39361TIP3 OH274656 4.501 10.666 3.537 0.3311 -0.2407 -0.3736 39361TIP3 H174657 4.561 10.741 3.533 1.2710 -0.6670 3.0816 39361TIP3 H274658 4.414 10.706 3.539 0.6481 0.5710 -1.4509 39362TIP3 OH274659 6.727 2.147 0.375 -0.2384 0.4941 -0.2200 39362TIP3 H174660 6.662 2.103 0.429 -0.4506 0.6611 -0.3367 39362TIP3 H274661 6.775 2.204 0.436 1.4668 -1.4502 0.3547 39363TIP3 OH274662 8.946 1.824 9.562 -1.2692 0.3964 -0.2765 39363TIP3 H174663 9.038 1.844 9.579 -1.7040 0.9449 1.6455 39363TIP3 H274664 8.948 1.736 9.523 0.0508 0.4280 -0.3420 39364TIP3 OH274665 8.011 6.299 5.117 -0.1100 0.2352 -0.0724 39364TIP3 H174666 8.004 6.359 5.192 -0.6320 -0.6522 0.6205 39364TIP3 H274667 8.012 6.356 5.041 0.6122 1.1781 0.6190 39365TIP3 OH274668 3.989 4.493 2.648 -0.0909 0.5159 0.0553 39365TIP3 H174669 4.051 4.518 2.579 0.4210 0.9884 0.6745 39365TIP3 H274670 3.937 4.423 2.609 0.3050 0.6563 -0.7528 39366TIP3 OH274671 8.588 3.896 1.218 0.0495 0.1822 0.8092 39366TIP3 H174672 8.565 3.963 1.283 2.9236 1.8176 0.3185 39366TIP3 H274673 8.641 3.943 1.153 1.1173 -2.3208 -0.2488 39367TIP3 OH274674 1.226 0.693 12.058 0.2398 0.7776 0.1741 39367TIP3 H174675 1.212 0.741 11.977 0.7107 1.0852 0.2690 39367TIP3 H274676 1.275 0.754 12.114 -0.9766 0.9645 1.0862 39368TIP3 OH274677 10.025 7.724 12.583 0.0919 0.1053 -0.1139 39368TIP3 H174678 9.949 7.782 12.583 -1.7295 -2.1277 -0.4880 39368TIP3 H274679 10.011 7.667 12.659 -0.0332 -2.0056 -1.6454 39369TIP3 OH274680 3.032 3.982 1.510 -0.0874 0.4906 0.0894 39369TIP3 H174681 2.944 3.948 1.500 -0.4380 1.4433 -0.1946 39369TIP3 H274682 3.050 3.976 1.604 -0.0525 -0.6350 0.0233 39370TIP3 OH274683 9.807 7.641 1.545 0.4025 -0.1709 -0.4085 39370TIP3 H174684 9.778 7.707 1.482 -0.5182 0.9509 1.1365 39370TIP3 H274685 9.901 7.657 1.555 0.2694 0.6031 -0.3862 39371TIP3 OH274686 4.693 11.611 0.301 -0.6187 -0.5539 -0.5984 39371TIP3 H174687 4.659 11.594 0.388 -1.0950 -0.0489 -0.6812 39371TIP3 H274688 4.780 11.571 0.300 0.7137 2.0309 1.1259 39372TIP3 OH274689 3.000 6.539 2.784 -0.3675 -0.2130 0.2330 39372TIP3 H174690 2.997 6.617 2.728 0.1511 0.4746 1.1293 39372TIP3 H274691 2.934 6.481 2.748 -0.0515 0.2100 -1.0870 39373TIP3 OH274692 4.787 0.679 4.982 -0.1180 0.1697 -0.3657 39373TIP3 H174693 4.839 0.634 5.049 -0.9737 -0.7007 -0.2623 39373TIP3 H274694 4.818 0.643 4.899 -0.6632 -0.5009 -0.2935 39374TIP3 OH274695 7.007 9.081 12.810 -0.5756 -0.2621 -0.1233 39374TIP3 H174696 7.052 9.154 12.853 -0.6338 -0.3492 0.0834 39374TIP3 H274697 7.062 9.061 12.733 0.7315 -1.5499 1.0890 39375TIP3 OH274698 7.178 1.001 12.633 0.1659 -0.4719 -0.1837 39375TIP3 H174699 7.256 0.966 12.677 0.1756 0.8262 0.8871 39375TIP3 H274700 7.151 1.075 12.687 -2.0356 -1.1037 -0.3123 39376TIP3 OH274701 8.198 11.110 4.782 0.0215 0.1925 0.4197 39376TIP3 H174702 8.195 11.147 4.870 -1.2160 -2.4236 1.6048 39376TIP3 H274703 8.263 11.040 4.787 0.9653 0.8811 -1.1986 39377TIP3 OH274704 6.477 5.707 3.770 -0.1337 0.1681 -0.3546 39377TIP3 H174705 6.438 5.792 3.790 0.2019 0.3964 -0.6474 39377TIP3 H274706 6.403 5.653 3.740 -0.4707 0.1200 0.5415 39378TIP3 OH274707 7.855 2.587 5.333 0.2627 -0.3399 -0.0084 39378TIP3 H174708 7.920 2.587 5.403 1.7238 2.9679 -1.1431 39378TIP3 H274709 7.899 2.546 5.259 -1.1619 -3.5239 0.7495 39379TIP3 OH274710 9.182 2.406 10.147 -0.1095 -0.0557 0.6041 39379TIP3 H174711 9.201 2.418 10.240 3.5983 1.6854 -0.2029 39379TIP3 H274712 9.135 2.485 10.122 -1.1327 -0.5361 0.9477 39380TIP3 OH274713 11.228 6.456 3.857 -0.0767 -0.2505 -0.1666 39380TIP3 H174714 11.211 6.544 3.825 0.8632 -0.1178 -0.3295 39380TIP3 H274715 11.322 6.444 3.848 -0.0157 -0.8389 0.9590 39381TIP3 OH274716 8.824 7.318 12.182 -0.4738 0.1824 0.5371 39381TIP3 H174717 8.893 7.256 12.158 -1.1203 0.1891 -1.4536 39381TIP3 H274718 8.821 7.313 12.278 -0.2760 -2.6050 0.4860 39382TIP3 OH274719 2.439 3.546 3.964 0.2601 0.3868 -0.0814 39382TIP3 H174720 2.350 3.545 3.929 0.1991 0.4418 0.0686 39382TIP3 H274721 2.496 3.534 3.888 0.0587 -2.6598 0.1338 39383TIP3 OH274722 7.742 1.028 4.728 0.2143 -0.2095 -0.0122 39383TIP3 H174723 7.691 1.095 4.775 -0.9717 -0.5200 -0.8020 39383TIP3 H274724 7.702 0.945 4.755 0.3892 -0.4668 -0.5367 39384TIP3 OH274725 8.551 5.247 4.387 -0.0526 0.2065 -0.2643 39384TIP3 H174726 8.533 5.176 4.326 0.0973 -0.2428 0.2109 39384TIP3 H274727 8.536 5.327 4.336 -1.6815 -0.1419 -0.3769 39385TIP3 OH274728 6.274 3.430 2.214 0.4657 -0.2736 0.5239 39385TIP3 H174729 6.226 3.499 2.168 -0.8187 -1.5722 -0.1491 39385TIP3 H274730 6.346 3.407 2.154 -0.5839 -1.2253 -0.4209 39386TIP3 OH274731 7.670 8.070 1.360 0.7712 -0.0022 0.6227 39386TIP3 H174732 7.636 8.126 1.290 1.4444 0.0693 0.3459 39386TIP3 H274733 7.639 8.111 1.441 -1.9809 -1.3292 0.3771 39387TIP3 OH274734 5.226 10.109 0.660 -0.2010 0.0587 -0.1215 39387TIP3 H174735 5.239 10.183 0.601 -0.9465 0.4530 0.1984 39387TIP3 H274736 5.277 10.131 0.738 -0.8424 0.4840 0.1816 39388TIP3 OH274737 0.425 9.014 3.221 1.0738 0.0960 0.2475 39388TIP3 H174738 0.514 9.016 3.257 1.4070 0.3154 -0.5610 39388TIP3 H274739 0.437 8.993 3.128 0.2732 0.0540 0.1429 39389TIP3 OH274740 11.579 3.356 4.033 0.3036 -0.8127 0.2328 39389TIP3 H174741 11.523 3.398 3.968 -1.2940 -2.1051 0.7232 39389TIP3 H274742 11.649 3.316 3.981 -0.5634 -1.2441 -0.6409 39390TIP3 OH274743 9.013 9.170 2.445 -0.5793 -0.4196 0.7378 39390TIP3 H174744 8.930 9.214 2.465 -2.3605 -4.0881 2.5358 39390TIP3 H274745 8.987 9.098 2.387 1.9533 0.1135 -1.1976 39391TIP3 OH274746 7.961 5.713 2.659 -0.6062 -0.3098 -0.3022 39391TIP3 H174747 8.050 5.744 2.676 -0.7982 -0.8466 2.1700 39391TIP3 H274748 7.972 5.623 2.628 -0.2608 -0.2198 -0.4396 39392TIP3 OH274749 3.726 10.946 3.417 0.0182 -0.3213 0.2681 39392TIP3 H174750 3.805 10.974 3.372 0.6415 -1.8741 0.3426 39392TIP3 H274751 3.661 11.014 3.397 1.8151 1.9660 1.6826 39393TIP3 OH274752 7.541 0.352 13.418 0.1725 0.8937 0.3085 39393TIP3 H174753 7.448 0.337 13.401 0.2228 1.4130 -0.4533 39393TIP3 H274754 7.546 0.443 13.447 0.7677 1.8246 -2.4774 39394TIP3 OH274755 6.610 8.831 11.541 0.3474 0.4162 -0.5423 39394TIP3 H174756 6.587 8.893 11.471 1.4479 1.8543 0.3133 39394TIP3 H274757 6.696 8.860 11.571 1.6597 -2.4965 -1.1181 39395TIP3 OH274758 6.905 8.267 2.643 0.1927 -0.2517 0.6345 39395TIP3 H174759 6.998 8.287 2.653 0.5576 -0.8093 -1.2873 39395TIP3 H274760 6.896 8.177 2.675 0.6392 -0.7461 -0.5701 39396TIP3 OH274761 9.137 10.111 4.778 -0.2866 -1.1592 -0.5779 39396TIP3 H174762 9.198 10.158 4.835 -0.2180 -1.4258 -0.4345 39396TIP3 H274763 9.163 10.020 4.784 -1.6484 -1.5110 0.7020 39397TIP3 OH274764 4.162 4.670 1.984 -0.1862 0.2153 -0.2313 39397TIP3 H174765 4.163 4.675 1.888 -2.0530 -2.0000 -0.4452 39397TIP3 H274766 4.094 4.730 2.011 -0.3371 0.1097 -0.3749 39398TIP3 OH274767 8.620 4.490 4.605 -0.2338 -0.3169 -0.2508 39398TIP3 H174768 8.554 4.558 4.591 -0.1050 -0.3392 -1.0521 39398TIP3 H274769 8.636 4.491 4.699 -0.6834 0.3384 -0.1698 39399TIP3 OH274770 5.632 1.362 11.998 -0.0334 -0.4825 -0.1181 39399TIP3 H174771 5.691 1.288 11.995 -1.5691 -1.7323 -0.7842 39399TIP3 H274772 5.579 1.355 11.919 -0.8555 0.7691 0.2786 39400TIP3 OH274773 4.277 7.676 1.394 0.3912 -0.3253 0.6637 39400TIP3 H174774 4.364 7.663 1.356 0.9784 -1.1885 2.1875 39400TIP3 H274775 4.281 7.763 1.434 0.8994 -0.7074 1.4935 39401TIP3 OH274776 6.782 0.189 12.334 0.2370 0.0243 -0.0059 39401TIP3 H174777 6.764 0.096 12.344 -1.2989 0.5144 2.7848 39401TIP3 H274778 6.696 0.231 12.343 1.0598 1.7763 0.1339 39402TIP3 OH274779 0.441 6.796 3.823 0.0278 0.0055 0.0762 39402TIP3 H174780 0.355 6.837 3.815 -0.4936 -1.2538 -1.1457 39402TIP3 H274781 0.439 6.751 3.907 -0.8561 -0.7565 -0.3338 39403TIP3 OH274782 11.143 7.819 4.765 0.0450 0.3061 0.0721 39403TIP3 H174783 11.156 7.908 4.800 0.2822 0.0249 0.7283 39403TIP3 H274784 11.189 7.763 4.828 -0.9108 -0.3669 0.1845 39404TIP3 OH274785 8.198 7.201 2.737 0.2870 0.7356 0.8724 39404TIP3 H174786 8.229 7.167 2.654 -1.3738 0.0341 0.4838 39404TIP3 H274787 8.166 7.288 2.717 1.5955 1.3098 1.1933 39405TIP3 OH274788 11.605 3.762 0.567 0.2060 0.0626 -0.4019 39405TIP3 H174789 11.617 3.689 0.628 -0.5651 -0.5586 -0.9669 39405TIP3 H274790 11.570 3.722 0.488 1.4969 0.8141 -1.3924 39406TIP3 OH274791 3.833 2.928 1.891 0.0362 0.6879 0.6537 39406TIP3 H174792 3.775 2.890 1.957 -1.6964 1.0579 -0.5722 39406TIP3 H274793 3.908 2.868 1.887 -1.8881 -1.8639 -0.1492 39407TIP3 OH274794 0.049 6.690 0.680 0.4611 -0.1897 -0.9296 39407TIP3 H174795 0.009 6.749 0.616 -1.3435 -0.1619 0.1432 39407TIP3 H274796 0.065 6.745 0.756 -2.5700 -1.2441 0.6218 39408TIP3 OH274797 6.707 9.742 1.321 -0.0705 0.3024 0.0620 39408TIP3 H174798 6.802 9.739 1.312 -0.0858 -0.2260 0.0098 39408TIP3 H274799 6.687 9.678 1.390 -0.2606 1.6064 1.2589 39409TIP3 OH274800 10.764 5.802 11.579 -0.3114 0.2505 0.5593 39409TIP3 H174801 10.820 5.784 11.504 0.9280 -0.2212 1.5710 39409TIP3 H274802 10.750 5.897 11.578 -0.9006 0.1701 -0.6507 39410TIP3 OH274803 2.441 3.478 2.940 0.0651 0.1936 0.3858 39410TIP3 H174804 2.414 3.486 2.849 -0.7099 0.7655 0.6567 39410TIP3 H274805 2.360 3.477 2.990 0.4505 -0.8801 1.0331 39411TIP3 OH274806 2.760 7.685 2.324 0.3475 0.0833 -0.4904 39411TIP3 H174807 2.757 7.675 2.419 0.6874 0.1891 -0.4691 39411TIP3 H274808 2.681 7.640 2.292 -0.1150 0.6068 -0.1089 39412TIP3 OH274809 0.074 1.684 2.141 -0.1512 -0.0903 -0.8170 39412TIP3 H174810 0.119 1.756 2.185 -0.0154 -1.4011 1.3126 39412TIP3 H274811 0.063 1.714 2.051 1.3161 1.9276 -0.3856 39413TIP3 OH274812 9.208 5.163 4.730 0.8483 0.0403 -0.7015 39413TIP3 H174813 9.266 5.099 4.689 0.9688 -0.6345 0.4786 39413TIP3 H274814 9.234 5.164 4.822 -0.9701 -0.2509 -0.1420 39414TIP3 OH274815 9.892 3.876 3.262 -0.5694 -0.3217 -0.2381 39414TIP3 H174816 9.820 3.904 3.205 -0.3016 -0.9066 -0.8687 39414TIP3 H274817 9.946 3.954 3.272 1.5430 -1.0803 -4.0153 39415TIP3 OH274818 4.825 0.339 3.689 0.2201 -0.3569 -0.5261 39415TIP3 H174819 4.920 0.345 3.698 0.3600 0.0660 -2.0924 39415TIP3 H274820 4.792 0.372 3.773 1.4340 1.8226 -0.8156 39416TIP3 OH274821 8.275 4.002 2.900 0.5700 0.7028 0.0857 39416TIP3 H174822 8.190 4.046 2.902 0.5762 0.7222 -0.0415 39416TIP3 H274823 8.257 3.916 2.863 0.5673 0.6193 0.2819 39417TIP3 OH274824 10.143 10.455 4.763 -0.0324 0.6091 0.0146 39417TIP3 H174825 10.050 10.462 4.784 -0.1871 -1.1912 0.1140 39417TIP3 H274826 10.183 10.419 4.842 0.6603 0.8576 -0.2098 39418TIP3 OH274827 6.395 4.947 3.688 -0.2604 0.3729 0.2146 39418TIP3 H174828 6.434 4.862 3.666 0.3362 0.2444 1.6215 39418TIP3 H274829 6.449 4.980 3.760 -0.2117 2.1611 -0.5721 39419TIP3 OH274830 11.593 6.909 2.476 -0.0543 0.2218 -0.0598 39419TIP3 H174831 11.681 6.897 2.510 0.3346 0.7382 -0.8587 39419TIP3 H274832 11.539 6.925 2.554 0.5593 -0.0250 0.4224 39420TIP3 OH274833 10.053 5.511 0.698 -0.5130 0.0286 0.4763 39420TIP3 H174834 10.071 5.428 0.655 -1.1820 0.1727 -0.1115 39420TIP3 H274835 9.957 5.515 0.703 -0.5557 1.3598 -0.7357 39421TIP3 OH274836 11.524 7.939 0.429 0.4682 0.1674 0.4915 39421TIP3 H174837 11.442 7.961 0.473 -0.2142 1.0745 -1.1398 39421TIP3 H274838 11.513 7.848 0.402 -0.7624 0.7712 -1.2060 39422TIP3 OH274839 10.457 9.611 0.406 -0.3790 -0.3856 -0.8921 39422TIP3 H174840 10.414 9.535 0.369 -0.3018 -1.2120 0.6544 39422TIP3 H274841 10.546 9.581 0.426 -0.2831 0.1779 -0.4505 39423TIP3 OH274842 4.626 0.022 10.183 0.3690 -0.4246 0.1534 39423TIP3 H174843 4.571 0.013 10.106 0.9166 0.1683 -0.3088 39423TIP3 H274844 4.707 0.063 10.152 -0.3913 2.3032 1.4463 39424TIP3 OH274845 11.513 4.556 4.194 0.2460 -0.2720 -0.2972 39424TIP3 H174846 11.605 4.582 4.186 0.1399 -0.0060 -0.6954 39424TIP3 H274847 11.480 4.607 4.269 0.6932 -1.1689 0.5253 39425TIP3 OH274848 8.721 5.641 4.718 -0.2540 0.0494 0.4541 39425TIP3 H174849 8.632 5.608 4.733 -1.1692 1.5494 -1.3178 39425TIP3 H274850 8.715 5.734 4.738 -0.3770 1.1978 -4.0687 39426TIP3 OH274851 11.376 10.600 1.935 0.2049 0.0052 -0.1374 39426TIP3 H174852 11.468 10.575 1.946 -0.3316 -1.5855 1.0987 39426TIP3 H274853 11.332 10.519 1.913 -1.1882 0.3986 1.1021 39427TIP3 OH274854 9.072 7.920 10.947 0.3785 0.3740 0.4095 39427TIP3 H174855 9.124 7.884 10.875 -0.9337 -1.0136 0.0822 39427TIP3 H274856 9.074 7.851 11.014 2.0389 1.8606 2.0104 39428TIP3 OH274857 7.697 4.213 4.996 -0.4747 -0.9351 -0.7583 39428TIP3 H174858 7.665 4.145 4.937 0.3548 -0.6617 -1.5286 39428TIP3 H274859 7.756 4.266 4.943 0.6801 -0.9788 0.4269 39429TIP3 OH274860 0.849 10.956 3.810 -0.4095 -0.1017 0.3618 39429TIP3 H174861 0.868 10.880 3.865 -4.1645 -2.3244 -1.0396 39429TIP3 H274862 0.757 10.976 3.827 -0.0520 3.0549 -0.7104 39430TIP3 OH274863 0.564 8.449 2.612 0.2005 -0.1015 0.3281 39430TIP3 H174864 0.575 8.402 2.695 -2.5276 -0.9916 0.2698 39430TIP3 H274865 0.577 8.382 2.545 0.4900 0.1950 0.0845 39431TIP3 OH274866 3.731 6.504 2.038 0.1213 -0.2313 -0.0164 39431TIP3 H174867 3.660 6.482 2.098 1.1510 -0.3036 1.2307 39431TIP3 H274868 3.688 6.546 1.964 -1.4192 -2.1924 -0.3029 39432TIP3 OH274869 6.690 10.236 13.308 0.3010 1.3880 0.4735 39432TIP3 H174870 6.610 10.200 13.344 0.1063 1.9884 0.6474 39432TIP3 H274871 6.672 10.248 13.215 0.4591 0.7940 0.3611 39433TIP3 OH274872 8.030 6.838 1.841 0.4015 0.1703 0.3893 39433TIP3 H174873 7.980 6.877 1.913 0.1740 0.6964 -0.0450 39433TIP3 H274874 8.009 6.744 1.845 -0.7068 0.3896 0.1629 39434TIP3 OH274875 6.204 9.383 1.087 -0.1805 0.1666 -0.2659 39434TIP3 H174876 6.267 9.371 1.016 -2.2814 0.2011 -2.2373 39434TIP3 H274877 6.203 9.478 1.102 -1.1586 0.3871 -1.6071 39435TIP3 OH274878 3.223 0.241 4.324 0.4537 -0.5077 -0.5927 39435TIP3 H174879 3.297 0.285 4.281 -0.2841 0.7351 -0.6387 39435TIP3 H274880 3.194 0.303 4.391 1.2662 -2.1980 1.4392 39436TIP3 OH274881 0.584 6.546 2.730 0.2797 0.6342 -0.0971 39436TIP3 H174882 0.627 6.574 2.649 -0.8141 1.7458 -0.3253 39436TIP3 H274883 0.514 6.487 2.701 1.5392 -1.1539 0.2712 39437TIP3 OH274884 9.712 6.187 3.143 -0.2843 0.1521 -0.7824 39437TIP3 H174885 9.742 6.212 3.231 -0.2167 -0.6070 -0.5788 39437TIP3 H274886 9.635 6.133 3.160 0.2158 -0.6823 -1.1525 39438TIP3 OH274887 9.723 2.882 13.438 0.8390 0.1893 -0.9046 39438TIP3 H174888 9.635 2.917 13.429 0.6573 -0.1369 -0.4378 39438TIP3 H274889 9.711 2.795 13.477 1.4698 0.8812 0.9433 39439TIP3 OH274890 2.287 4.002 2.962 -0.2013 -0.3504 0.1591 39439TIP3 H174891 2.358 3.948 2.998 -0.0916 -1.6440 -1.8115 39439TIP3 H274892 2.314 4.019 2.872 -1.4551 0.8784 -0.0162 39440TIP3 OH274893 10.362 2.600 3.497 0.5708 -0.2460 -0.9568 39440TIP3 H174894 10.384 2.665 3.563 -1.2381 -0.4359 -0.1192 39440TIP3 H274895 10.327 2.651 3.424 1.3448 -0.1357 -1.2636 39441TIP3 OH274896 0.516 9.337 9.627 0.0065 0.3885 0.2901 39441TIP3 H174897 0.586 9.382 9.579 -0.6144 1.2123 0.1196 39441TIP3 H274898 0.527 9.245 9.606 1.4582 0.4167 0.8217 39442TIP3 OH274899 0.267 8.151 1.272 0.6319 0.0268 0.1353 39442TIP3 H174900 0.350 8.190 1.247 0.4763 0.9311 0.9312 39442TIP3 H274901 0.282 8.057 1.272 1.8241 0.2075 0.8440 39443TIP3 OH274902 9.940 8.319 1.656 0.6111 -0.1634 -0.0345 39443TIP3 H174903 9.861 8.316 1.710 1.6646 0.2782 1.6061 39443TIP3 H274904 9.931 8.244 1.596 -1.6492 0.6629 -0.8440 39444TIP3 OH274905 7.448 10.886 4.453 0.2793 0.0070 0.3898 39444TIP3 H174906 7.385 10.927 4.512 0.8046 1.8327 -0.2380 39444TIP3 H274907 7.501 10.959 4.420 0.0260 -0.9325 -2.3398 39445TIP3 OH274908 8.329 3.592 5.140 0.2450 -0.2569 -0.2070 39445TIP3 H174909 8.332 3.510 5.091 2.3361 -1.4313 1.7213 39445TIP3 H274910 8.236 3.613 5.145 -0.1831 -1.1359 -2.8392 39446TIP3 OH274911 9.520 11.103 0.874 0.4548 -0.6068 0.1952 39446TIP3 H174912 9.521 11.079 0.967 1.9110 0.0240 0.3760 39446TIP3 H274913 9.574 11.036 0.832 2.1585 0.6329 0.2735 39447TIP3 OH274914 2.872 9.237 12.310 0.4873 -0.1577 -0.1209 39447TIP3 H174915 2.873 9.332 12.303 1.4539 -0.1707 -0.3358 39447TIP3 H274916 2.944 9.218 12.370 -1.1355 -0.6325 1.8095 39448TIP3 OH274917 0.204 1.196 2.177 -0.9340 -0.4393 -0.2090 39448TIP3 H174918 0.173 1.280 2.145 -2.6212 -0.9201 0.0846 39448TIP3 H274919 0.137 1.167 2.239 -0.1932 -1.8099 -0.0036 39449TIP3 OH274920 2.028 1.729 2.817 -0.5555 -0.2400 0.2442 39449TIP3 H174921 2.065 1.815 2.800 0.7842 -0.3577 2.2712 39449TIP3 H274922 1.954 1.723 2.757 0.9198 1.2042 -1.8809 39450TIP3 OH274923 10.783 3.815 1.177 -0.3280 -0.0904 -0.3027 39450TIP3 H174924 10.842 3.826 1.252 -0.4586 0.7832 -0.3268 39450TIP3 H274925 10.839 3.830 1.101 -0.9494 2.8046 -0.3024 39451TIP3 OH274926 1.872 2.371 11.530 0.1185 -0.1777 0.0539 39451TIP3 H174927 1.890 2.450 11.478 0.8986 -0.8438 -0.7360 39451TIP3 H274928 1.791 2.336 11.494 0.2390 -0.2033 -0.1982 39452TIP3 OH274929 1.030 2.235 0.991 0.1681 -0.1592 0.1371 39452TIP3 H174930 0.996 2.148 0.971 -0.0196 0.0414 -0.4300 39452TIP3 H274931 1.097 2.219 1.058 -1.3406 -0.5004 1.6163 39453TIP3 OH274932 4.896 3.103 4.634 -0.5115 -0.2296 -0.6834 39453TIP3 H174933 4.939 3.018 4.625 0.3289 0.1435 -0.3463 39453TIP3 H274934 4.963 3.166 4.606 -0.8834 0.3571 -0.2646 39454TIP3 OH274935 4.077 2.578 0.165 0.3522 -0.2460 -0.5017 39454TIP3 H174936 4.114 2.551 0.249 1.9598 3.8899 0.3349 39454TIP3 H274937 3.998 2.627 0.188 -0.2869 -0.7144 -1.6052 39455TIP3 OH274938 9.160 0.502 12.039 0.2291 -0.1925 0.1264 39455TIP3 H174939 9.193 0.590 12.021 -2.3923 0.6489 -1.1773 39455TIP3 H274940 9.228 0.460 12.091 0.9783 3.0751 2.0576 39456TIP3 OH274941 6.467 0.494 13.384 0.0549 -0.3138 0.4945 39456TIP3 H174942 6.507 0.416 13.346 -0.7131 -0.3955 -0.1729 39456TIP3 H274943 6.447 0.550 13.310 -4.0605 -1.6796 0.3225 39457TIP3 OH274944 10.126 7.556 2.543 -0.1023 -0.0236 -0.1522 39457TIP3 H174945 10.220 7.550 2.526 0.3395 -1.1963 2.2073 39457TIP3 H274946 10.113 7.499 2.619 -2.6927 0.3174 -0.2735 39458TIP3 OH274947 5.601 0.641 3.344 -0.0467 -0.1942 0.1938 39458TIP3 H174948 5.590 0.716 3.286 -0.7604 0.2828 0.9250 39458TIP3 H274949 5.582 0.676 3.432 2.3796 -0.5260 0.9337 39459TIP3 OH274950 2.813 8.839 2.569 -0.1352 0.3534 -0.0432 39459TIP3 H174951 2.880 8.865 2.506 -0.9561 2.5053 -0.0894 39459TIP3 H274952 2.788 8.920 2.613 -0.5447 -0.8678 2.1516 39460TIP3 OH274953 9.287 10.500 3.158 0.0762 0.1879 0.2203 39460TIP3 H174954 9.353 10.436 3.184 -0.6370 0.1215 1.9475 39460TIP3 H274955 9.325 10.585 3.184 -0.3911 0.1689 0.9945 39461TIP3 OH274956 5.726 3.050 0.608 -0.1102 -0.2099 0.3337 39461TIP3 H174957 5.821 3.064 0.607 -0.3024 1.6497 2.0017 39461TIP3 H274958 5.696 3.085 0.524 0.6029 -0.4764 -0.0499 39462TIP3 OH274959 5.963 2.747 2.837 0.7070 -0.1307 0.2708 39462TIP3 H174960 6.026 2.772 2.905 -0.9106 -0.5589 2.0236 39462TIP3 H274961 5.952 2.653 2.849 0.9167 -0.3429 -1.0838 39463TIP3 OH274962 9.307 3.197 4.620 -0.1653 -0.1523 -0.3232 39463TIP3 H174963 9.334 3.105 4.618 0.6387 0.0707 -0.2405 39463TIP3 H274964 9.313 3.221 4.712 -1.8220 -0.4117 -0.1180 39464TIP3 OH274965 6.460 11.535 2.848 -0.5215 -0.0326 -0.3825 39464TIP3 H174966 6.441 11.466 2.912 0.9862 0.6288 0.8328 39464TIP3 H274967 6.447 11.493 2.763 -3.1118 -0.7882 0.2874 39465TIP3 OH274968 10.261 4.051 3.063 0.3464 -0.4476 0.1610 39465TIP3 H174969 10.333 4.078 3.120 0.3223 1.1795 -0.5356 39465TIP3 H274970 10.301 4.041 2.977 0.4825 -3.3627 0.4574 39466TIP3 OH274971 9.339 10.206 4.466 -0.7111 -0.4679 0.0354 39466TIP3 H174972 9.301 10.286 4.432 -0.3848 -1.0980 -1.9478 39466TIP3 H274973 9.418 10.193 4.414 0.6721 -0.7247 2.0972 39467TIP3 OH274974 4.382 3.039 10.458 -0.2391 0.2341 0.5249 39467TIP3 H174975 4.351 3.110 10.514 0.4041 0.5555 0.4863 39467TIP3 H274976 4.338 3.053 10.374 0.7667 1.2746 0.1606 39468TIP3 OH274977 5.048 2.175 1.845 -0.0640 0.2603 0.0021 39468TIP3 H174978 4.957 2.145 1.843 -0.0863 0.1242 1.4608 39468TIP3 H274979 5.041 2.270 1.853 -0.1172 0.1977 0.8492 39469TIP3 OH274980 3.091 1.863 13.194 -0.0421 0.1498 -0.3904 39469TIP3 H174981 3.075 1.870 13.100 0.5800 -0.4855 -0.5511 39469TIP3 H274982 3.130 1.947 13.218 1.6807 -0.4192 -1.0957 39470TIP3 OH274983 3.733 2.306 12.765 0.1533 0.4294 0.1435 39470TIP3 H174984 3.794 2.328 12.835 0.0035 1.2448 0.0313 39470TIP3 H274985 3.708 2.215 12.782 1.2417 0.1449 0.3023 39471TIP3 OH274986 0.474 2.723 3.475 0.2671 0.0476 0.3556 39471TIP3 H174987 0.493 2.814 3.455 -2.0141 1.1829 2.6229 39471TIP3 H274988 0.528 2.703 3.551 -1.1125 0.4854 1.5158 39472TIP3 OH274989 11.344 0.143 13.038 -0.1028 -0.2016 0.0749 39472TIP3 H174990 11.422 0.198 13.048 0.5165 -0.9300 -0.6281 39472TIP3 H274991 11.313 0.130 13.127 1.0275 -0.5262 0.4364 39473TIP3 OH274992 2.936 5.351 13.028 -0.0935 -0.0073 0.1133 39473TIP3 H174993 2.933 5.403 12.947 1.4004 1.1611 0.7632 39473TIP3 H274994 2.883 5.401 13.090 -0.5209 -0.4533 0.1106 39474TIP3 OH274995 9.064 4.760 9.642 0.1988 -0.1610 0.0454 39474TIP3 H174996 9.060 4.838 9.588 0.1831 -0.6376 -0.6504 39474TIP3 H274997 9.000 4.700 9.604 2.5295 -1.8247 -1.5456 39475TIP3 OH274998 11.169 9.750 4.011 0.0981 -0.1150 -0.7409 39475TIP3 H174999 11.115 9.822 3.978 -1.8892 -1.0001 0.3762 39475TIP3 H275000 11.122 9.671 3.984 1.7788 -0.9859 -1.2092 39476TIP3 OH275001 9.068 7.180 11.696 0.0179 0.2963 -0.1247 39476TIP3 H175002 9.032 7.095 11.673 1.9015 -0.3875 -0.7690 39476TIP3 H275003 9.130 7.162 11.767 -0.0890 1.2467 0.2285 39477TIP3 OH275004 2.939 9.888 12.473 0.1770 0.2598 -0.1012 39477TIP3 H175005 3.021 9.934 12.487 -0.1852 1.0088 -0.3672 39477TIP3 H275006 2.898 9.884 12.560 1.0659 -1.2976 0.2971 39478TIP3 OH275007 9.336 3.894 11.535 -0.2648 -0.1079 0.5063 39478TIP3 H175008 9.346 3.955 11.608 2.0289 0.4944 -0.2307 39478TIP3 H275009 9.348 3.807 11.574 2.3531 0.2762 0.7116 39479TIP3 OH275010 2.656 3.465 4.137 0.8748 -0.0825 0.0596 39479TIP3 H175011 2.749 3.484 4.147 1.7867 -0.8658 -4.4820 39479TIP3 H275012 2.624 3.534 4.078 -1.5272 0.2209 1.5730 39480TIP3 OH275013 2.828 3.087 3.084 -0.4637 0.1734 -0.0993 39480TIP3 H175014 2.787 3.001 3.083 -0.0776 -0.0366 0.9912 39480TIP3 H275015 2.795 3.131 3.005 -0.6021 -0.9936 -0.7072 39481TIP3 OH275016 8.901 11.192 4.597 -1.3450 -0.4384 0.1658 39481TIP3 H175017 8.972 11.156 4.544 -0.4303 -1.4747 1.9919 39481TIP3 H275018 8.943 11.220 4.678 -2.8724 -0.1428 0.8972 39482TIP3 OH275019 1.409 7.672 3.304 0.0003 -0.1652 -0.0457 39482TIP3 H175020 1.418 7.766 3.324 -1.4466 -0.2692 1.2590 39482TIP3 H275021 1.318 7.663 3.275 0.9425 -0.6870 -3.2718 39483TIP3 OH275022 10.382 2.549 12.905 -0.1975 0.1040 -0.1300 39483TIP3 H175023 10.427 2.496 12.840 -0.5793 -1.5378 0.8898 39483TIP3 H275024 10.415 2.517 12.989 -0.8531 1.1117 0.5318 39484TIP3 OH275025 4.051 5.354 2.439 -0.2673 0.4805 -0.2780 39484TIP3 H175026 4.081 5.408 2.512 0.2767 -0.5758 0.3052 39484TIP3 H275027 4.124 5.353 2.378 0.0927 -0.3505 0.1523 39485TIP3 OH275028 9.802 7.491 1.820 0.8073 -0.3455 -0.1151 39485TIP3 H175029 9.801 7.511 1.726 1.1697 1.0965 0.1566 39485TIP3 H275030 9.895 7.481 1.842 0.8359 0.7657 0.3450 39486TIP3 OH275031 0.019 5.767 4.884 -0.3751 0.2126 -0.0737 39486TIP3 H175032 0.028 5.762 4.979 -2.2434 0.2717 0.1416 39486TIP3 H275033 0.108 5.750 4.851 0.6298 1.6591 1.6958 39487TIP3 OH275034 4.577 1.536 4.321 -0.2306 0.2219 -0.3137 39487TIP3 H175035 4.643 1.602 4.303 -1.2621 1.3923 0.0977 39487TIP3 H275036 4.565 1.491 4.238 1.9649 -0.8811 -0.1067 39488TIP3 OH275037 4.092 2.622 0.828 0.1138 0.1223 0.4052 39488TIP3 H175038 3.999 2.604 0.815 0.7512 -2.5950 -1.2252 39488TIP3 H275039 4.136 2.572 0.758 2.6813 3.4717 -0.6297 39489TIP3 OH275040 0.993 5.751 3.657 0.6808 0.7063 0.0402 39489TIP3 H175041 1.051 5.702 3.599 1.1120 0.8675 0.3296 39489TIP3 H275042 0.905 5.729 3.627 0.8963 0.8188 -0.6968 39490TIP3 OH275043 4.913 9.847 2.003 -0.5547 -0.5534 -0.8822 39490TIP3 H175044 4.938 9.783 1.936 2.4897 0.8172 -1.2084 39490TIP3 H275045 4.995 9.889 2.028 -2.0285 1.1513 1.5036 39491TIP3 OH275046 9.667 5.127 5.081 0.1881 -0.9657 0.1993 39491TIP3 H175047 9.585 5.078 5.093 -0.8948 0.7180 0.0141 39491TIP3 H275048 9.643 5.217 5.101 1.2152 0.1011 -2.8730 39492TIP3 OH275049 2.508 3.159 0.233 0.3696 0.4173 -0.4624 39492TIP3 H175050 2.455 3.239 0.226 0.7342 0.6460 -0.6099 39492TIP3 H275051 2.485 3.123 0.319 -0.7385 0.0032 -0.9202 39493TIP3 OH275052 0.476 4.586 4.625 0.1378 0.0900 0.7504 39493TIP3 H175053 0.563 4.566 4.591 -0.4430 -0.9737 -0.1737 39493TIP3 H275054 0.473 4.682 4.628 0.9352 0.1618 -0.2980 39494TIP3 OH275055 6.185 5.867 0.020 0.5565 -0.2371 0.4315 39494TIP3 H175056 6.225 5.954 0.022 -1.4830 0.7489 1.7014 39494TIP3 H275057 6.157 5.851 0.110 1.2245 -2.4050 0.3017 39495TIP3 OH275058 0.239 4.234 1.320 -0.2048 -0.2891 -0.1417 39495TIP3 H175059 0.183 4.307 1.296 0.9819 1.1114 1.1396 39495TIP3 H275060 0.315 4.241 1.263 0.7944 0.6759 1.2495 39496TIP3 OH275061 8.029 5.204 4.990 -0.3160 0.3356 0.6152 39496TIP3 H175062 8.032 5.108 4.983 -0.0001 0.4673 -4.2206 39496TIP3 H275063 8.121 5.230 4.984 -0.5583 0.9467 -0.6872 39497TIP3 OH275064 10.789 4.121 1.361 0.1802 -0.3343 0.1158 39497TIP3 H175065 10.729 4.190 1.390 -1.0410 -1.3799 0.1344 39497TIP3 H275066 10.804 4.140 1.268 1.2862 0.9609 0.5154 39498TIP3 OH275067 5.717 1.678 5.093 0.4121 0.1146 -0.0544 39498TIP3 H175068 5.806 1.693 5.062 0.7903 1.2925 1.4656 39498TIP3 H275069 5.661 1.728 5.033 0.8996 0.4775 -0.2076 39499TIP3 OH275070 5.977 4.983 0.838 0.5904 0.4062 -0.2943 39499TIP3 H175071 5.909 4.957 0.775 0.5029 0.9755 -0.4427 39499TIP3 H275072 5.928 5.021 0.911 0.5722 -1.7983 0.9299 39500TIP3 OH275073 6.234 1.910 4.999 0.7188 0.1267 0.4766 39500TIP3 H175074 6.263 1.819 4.986 1.1367 -0.0439 2.3149 39500TIP3 H275075 6.292 1.943 5.068 -0.1973 1.4282 0.6416 39501TIP3 OH275076 6.558 7.459 11.342 -0.1091 0.4607 -0.2063 39501TIP3 H175077 6.605 7.541 11.325 -0.6508 0.8509 0.1245 39501TIP3 H275078 6.509 7.442 11.262 -0.7722 1.0020 0.0706 39502TIP3 OH275079 5.885 8.183 3.290 -0.3953 -0.9384 -0.0677 39502TIP3 H175080 5.925 8.256 3.242 0.4661 0.0340 1.9963 39502TIP3 H275081 5.866 8.118 3.222 0.9884 0.2290 -1.6829 39503TIP3 OH275082 8.446 2.243 1.352 -0.0295 -0.8252 -0.2512 39503TIP3 H175083 8.423 2.195 1.273 -0.4512 -1.7431 0.4160 39503TIP3 H275084 8.512 2.306 1.324 -0.4767 -0.8588 -1.4110 39504TIP3 OH275085 3.255 8.070 11.389 0.0236 0.4135 -0.1684 39504TIP3 H175086 3.261 8.072 11.294 0.7234 -0.2683 -0.1522 39504TIP3 H275087 3.187 8.005 11.408 -0.6518 1.1015 -0.2092 39505TIP3 OH275088 1.951 3.992 3.422 -0.0306 -0.3919 0.3083 39505TIP3 H175089 2.027 4.036 3.383 -0.9753 1.9677 0.9876 39505TIP3 H275090 1.898 3.966 3.347 -0.5066 1.6562 -0.1351 39506TIP3 OH275091 3.022 7.846 0.958 0.1317 -0.0850 -0.6325 39506TIP3 H175092 2.998 7.906 1.029 -0.5526 1.4847 -2.1274 39506TIP3 H275093 3.078 7.781 1.001 0.0210 0.9807 1.2820 39507TIP3 OH275094 6.516 4.895 0.495 -0.2352 -0.4861 0.3964 39507TIP3 H175095 6.529 4.825 0.432 -0.2432 1.4931 -1.9577 39507TIP3 H275096 6.589 4.887 0.557 1.6918 -0.6184 -1.7749 39508TIP3 OH275097 1.955 0.767 13.467 0.5832 -0.0832 -0.3071 39508TIP3 H175098 2.013 0.764 13.543 -2.7812 -2.6348 2.4846 39508TIP3 H275099 1.899 0.844 13.483 -0.1395 -0.6324 -0.1498 39509TIP3 OH275100 10.943 10.417 1.666 -0.2503 -0.1915 -0.1594 39509TIP3 H175101 10.865 10.380 1.708 1.0876 -1.6250 1.1852 39509TIP3 H275102 10.962 10.357 1.593 0.4229 -0.6919 0.4185 39510TIP3 OH275103 6.699 11.434 2.208 0.6192 0.2275 0.1990 39510TIP3 H175104 6.766 11.417 2.142 2.5756 0.6373 1.9715 39510TIP3 H275105 6.710 11.527 2.230 -0.6625 0.3522 0.4072 39511TIP3 OH275106 11.286 0.858 0.439 0.8227 0.6534 -0.3146 39511TIP3 H175107 11.374 0.868 0.406 -0.0160 0.6316 -2.7144 39511TIP3 H275108 11.297 0.824 0.528 3.1849 0.2751 -0.7076 39512TIP3 OH275109 4.219 6.313 2.224 -0.3069 -0.7715 -0.0336 39512TIP3 H175110 4.242 6.257 2.150 -0.7156 -1.0477 0.0430 39512TIP3 H275111 4.124 6.323 2.218 -0.0988 1.2353 -0.9695 39513TIP3 OH275112 4.487 2.235 1.925 0.1612 0.3169 0.3788 39513TIP3 H175113 4.567 2.260 1.879 0.6077 0.5264 1.2567 39513TIP3 H275114 4.449 2.166 1.871 1.9046 -1.1011 0.8864 39514TIP3 OH275115 10.768 2.407 9.338 -0.1287 -0.0062 0.6869 39514TIP3 H175116 10.683 2.364 9.348 -1.1167 1.7965 0.5147 39514TIP3 H275117 10.777 2.421 9.243 0.6156 -0.6425 0.6544 39515TIP3 OH275118 1.010 5.316 0.834 -0.2093 -0.1502 -0.5610 39515TIP3 H175119 1.100 5.343 0.815 -0.6682 1.8744 -0.1702 39515TIP3 H275120 1.001 5.230 0.794 1.4695 0.2279 -1.8531 39516TIP3 OH275121 7.990 9.076 3.769 0.4077 0.1076 -0.5444 39516TIP3 H175122 8.062 9.083 3.831 -0.6096 2.7346 0.5268 39516TIP3 H275123 7.911 9.081 3.824 -0.5344 1.0510 -1.9125 39517TIP3 OH275124 6.534 4.307 2.434 -0.3992 0.0592 0.2713 39517TIP3 H175125 6.553 4.372 2.501 -1.2143 -1.4025 1.9899 39517TIP3 H275126 6.546 4.222 2.478 -0.0545 -0.9741 -1.6913 39518TIP3 OH275127 1.284 3.757 2.500 -0.1817 0.4458 -0.2705 39518TIP3 H175128 1.242 3.755 2.586 -1.0226 1.4609 -0.6433 39518TIP3 H275129 1.238 3.690 2.449 0.2674 -0.1032 0.0218 39519TIP3 OH275130 6.308 11.195 10.905 0.1313 -0.1834 -0.5193 39519TIP3 H175131 6.307 11.194 11.001 0.0036 -0.8127 -0.5234 39519TIP3 H275132 6.373 11.263 10.883 0.4058 -0.2631 0.0124 39520TIP3 OH275133 8.545 4.566 13.463 -0.0202 0.6107 0.4083 39520TIP3 H175134 8.496 4.486 13.485 -1.1075 1.3680 0.8097 39520TIP3 H275135 8.600 4.541 13.389 0.6714 -0.8884 1.3808 39521TIP3 OH275136 0.458 1.715 1.981 0.0568 0.0193 -0.4210 39521TIP3 H175137 0.444 1.656 1.907 1.2295 -0.0508 -0.6135 39521TIP3 H275138 0.467 1.657 2.057 -3.2482 0.1625 0.2135 39522TIP3 OH275139 0.145 2.294 10.340 -0.2314 0.8847 0.0434 39522TIP3 H175140 0.135 2.222 10.402 1.6211 -0.0671 -0.6639 39522TIP3 H275141 0.056 2.316 10.313 -0.9457 0.1420 1.6896 39523TIP3 OH275142 6.238 7.988 3.767 0.2493 0.5421 0.3937 39523TIP3 H175143 6.204 7.980 3.678 2.1303 -0.0245 -0.3161 39523TIP3 H275144 6.263 7.898 3.790 3.0651 1.1722 0.0871 39524TIP3 OH275145 9.457 2.902 1.016 -0.0149 0.3679 0.0957 39524TIP3 H175146 9.533 2.886 0.960 0.6606 0.7479 0.8716 39524TIP3 H275147 9.419 2.983 0.983 -0.1192 0.1498 -0.3286 39525TIP3 OH275148 2.303 2.895 11.574 0.0234 0.2310 -0.0708 39525TIP3 H175149 2.336 2.982 11.599 -0.5415 -0.0477 1.8237 39525TIP3 H275150 2.373 2.857 11.522 0.7526 1.4090 0.0070 39526TIP3 OH275151 10.808 4.416 1.124 -0.0939 -0.2008 0.0955 39526TIP3 H175152 10.794 4.322 1.111 2.7868 -0.8211 0.7179 39526TIP3 H275153 10.831 4.450 1.037 -1.8425 0.1197 -0.2687 39527TIP3 OH275154 9.186 1.864 4.351 0.1068 -0.2486 -0.2460 39527TIP3 H175155 9.257 1.821 4.399 0.0783 -0.0830 -0.0542 39527TIP3 H275156 9.230 1.919 4.286 0.1691 0.3245 0.2764 39528TIP3 OH275157 8.455 11.050 1.991 -0.7328 -0.1433 -0.3268 39528TIP3 H175158 8.534 11.104 1.984 -0.3534 -0.3664 1.6381 39528TIP3 H275159 8.486 10.967 2.026 -1.8032 -0.3428 0.1643 39529TIP3 OH275160 11.200 5.359 4.926 0.3215 -0.3488 -0.7140 39529TIP3 H175161 11.140 5.433 4.920 -0.9665 -1.2856 0.1271 39529TIP3 H275162 11.153 5.293 4.977 1.7790 -1.4145 -0.6653 39530TIP3 OH275163 4.371 5.971 2.915 -0.9173 -0.2455 -0.8613 39530TIP3 H175164 4.445 6.031 2.913 1.0366 -2.5312 -2.6222 39530TIP3 H275165 4.306 6.010 2.856 -0.0083 0.4836 -1.4005 39531TIP3 OH275166 1.326 4.773 0.870 -0.2390 -0.2600 -0.1987 39531TIP3 H175167 1.257 4.799 0.809 0.2844 0.3920 -0.5320 39531TIP3 H275168 1.376 4.853 0.884 0.3367 -0.6813 0.1845 39532TIP3 OH275169 3.456 0.749 3.983 -0.5662 0.2154 0.5876 39532TIP3 H175170 3.387 0.703 3.935 -1.1946 1.2444 0.4805 39532TIP3 H275171 3.412 0.786 4.060 -0.2268 1.2255 0.3081 39533TIP3 OH275172 9.744 5.749 0.122 0.2014 -0.6053 0.3296 39533TIP3 H175173 9.761 5.725 0.031 -0.4226 0.6491 -0.1392 39533TIP3 H275174 9.810 5.816 0.143 -0.2492 -0.2007 0.4847 39534TIP3 OH275175 5.625 1.538 2.750 0.0087 -0.4655 -0.4690 39534TIP3 H175176 5.678 1.599 2.698 -1.6391 1.1312 -0.3454 39534TIP3 H275177 5.685 1.507 2.818 1.1543 0.2487 -1.1125 39535TIP3 OH275178 8.323 5.375 3.026 -0.0744 0.0056 -0.0606 39535TIP3 H175179 8.399 5.432 3.045 -0.6496 0.6468 0.3681 39535TIP3 H275180 8.251 5.437 3.010 -0.7956 -0.6035 0.7517 39536TIP3 OH275181 0.802 4.163 4.092 0.9956 -0.3336 -0.2452 39536TIP3 H175182 0.890 4.175 4.126 1.3043 -1.2751 -0.6511 39536TIP3 H275183 0.807 4.193 4.001 1.0601 -0.9170 -0.4405 39537TIP3 OH275184 10.848 5.636 1.104 -0.4528 0.3267 0.0437 39537TIP3 H175185 10.875 5.707 1.045 0.5475 -0.3287 -0.3039 39537TIP3 H275186 10.894 5.655 1.186 -1.9421 1.3086 0.6956 39538TIP3 OH275187 2.452 6.456 7.929 -0.7383 0.3979 0.3641 39538TIP3 H175188 2.445 6.421 7.840 0.7975 -0.7138 0.6331 39538TIP3 H275189 2.504 6.390 7.976 2.5506 3.1165 0.8749 39539TIP3 OH275190 9.875 5.666 4.725 0.5370 -0.6981 -0.0391 39539TIP3 H175191 9.897 5.758 4.737 -0.1380 -0.6469 0.9244 39539TIP3 H275192 9.843 5.637 4.811 0.4826 -1.7583 -0.3943 39540TIP3 OH275193 0.307 2.863 2.439 0.1894 0.1276 -0.4159 39540TIP3 H175194 0.230 2.916 2.460 1.5989 1.9462 0.4408 39540TIP3 H275195 0.311 2.797 2.509 -0.5854 -0.0133 -0.4960 39541TIP3 OH275196 7.674 0.626 3.874 0.0814 -0.1263 0.2683 39541TIP3 H175197 7.660 0.534 3.896 0.9182 -0.6225 -1.1398 39541TIP3 H275198 7.740 0.656 3.937 0.6016 -0.7937 0.0495 39542TIP3 OH275199 6.555 2.599 13.018 0.1202 0.3772 0.4988 39542TIP3 H175200 6.549 2.558 13.105 -1.5261 -0.0029 0.2430 39542TIP3 H275201 6.528 2.531 12.958 1.0810 0.6982 -0.3222 39543TIP3 OH275202 10.982 5.173 1.484 -0.2087 0.1075 -0.2543 39543TIP3 H175203 11.011 5.251 1.532 1.3726 -0.4833 -0.1863 39543TIP3 H275204 11.015 5.186 1.395 1.3822 -1.1166 0.1124 39544TIP3 OH275205 11.020 5.757 11.386 -1.0343 0.4487 -0.2184 39544TIP3 H175206 11.048 5.821 11.451 -1.7554 0.3216 0.2256 39544TIP3 H275207 11.100 5.735 11.338 -0.8234 1.9336 -0.6061 39545TIP3 OH275208 7.808 6.403 12.332 0.0499 0.1475 0.1804 39545TIP3 H175209 7.891 6.450 12.332 0.5284 -0.6760 0.5476 39545TIP3 H275210 7.833 6.311 12.342 -0.9369 -0.0382 1.1669 39546TIP3 OH275211 9.071 9.625 1.560 0.0190 0.7057 -0.0419 39546TIP3 H175212 9.054 9.626 1.654 -2.4847 1.4819 -0.4383 39546TIP3 H275213 9.002 9.679 1.522 0.4391 -0.3024 -2.4155 39547TIP3 OH275214 2.253 6.013 3.652 -0.4626 -0.4612 0.3554 39547TIP3 H175215 2.211 6.098 3.634 -1.9439 -1.0463 0.8715 39547TIP3 H275216 2.185 5.962 3.697 0.6703 -1.6458 0.7844 39548TIP3 OH275217 11.170 3.790 2.876 0.4523 0.5618 -0.3779 39548TIP3 H175218 11.254 3.780 2.830 0.5834 -1.6927 0.2557 39548TIP3 H275219 11.124 3.708 2.862 -0.7809 0.9647 1.0289 39549TIP3 OH275220 2.242 6.312 0.477 0.7314 0.1829 0.5231 39549TIP3 H175221 2.269 6.227 0.444 -2.6322 -1.0639 0.5750 39549TIP3 H275222 2.311 6.338 0.538 2.6041 -1.7333 -0.6748 39550TIP3 OH275223 5.002 1.768 2.935 -0.0769 -0.7743 -0.6320 39550TIP3 H175224 5.086 1.794 2.972 -0.6540 0.1164 0.1049 39550TIP3 H275225 4.956 1.850 2.918 -0.7727 -1.2422 -1.0950 39551TIP3 OH275226 11.488 1.920 0.846 -0.2825 -0.1429 -0.2840 39551TIP3 H175227 11.552 1.888 0.909 -0.6700 -2.3977 -0.9565 39551TIP3 H275228 11.405 1.919 0.894 -0.3648 -0.5763 -0.4351 39552TIP3 OH275229 8.365 3.678 5.386 -0.5825 0.1969 0.0625 39552TIP3 H175230 8.381 3.644 5.298 1.1656 -0.7474 0.6999 39552TIP3 H275231 8.305 3.615 5.426 0.3796 -0.6040 0.2737 39553TIP3 OH275232 10.436 3.383 4.984 0.2427 -0.1497 0.1483 39553TIP3 H175233 10.516 3.422 5.022 -0.4512 2.2053 -0.6363 39553TIP3 H275234 10.370 3.452 4.992 -0.7761 -0.7404 -2.4141 39554TIP3 OH275235 10.225 9.669 3.429 -0.2173 0.0485 -0.5651 39554TIP3 H175236 10.146 9.617 3.413 -0.4930 -0.1718 1.2778 39554TIP3 H275237 10.272 9.620 3.497 0.3272 1.3744 0.0552 39555TIP3 OH275238 7.177 8.766 2.541 -0.0111 -1.0005 0.0769 39555TIP3 H175239 7.253 8.744 2.594 -0.5140 -1.1009 0.7760 39555TIP3 H275240 7.191 8.720 2.458 2.1797 1.4562 -1.0269 39556TIP3 OH275241 8.163 10.172 3.244 0.5715 0.5471 0.4866 39556TIP3 H175242 8.242 10.119 3.254 1.8726 2.1272 -0.8291 39556TIP3 H275243 8.109 10.148 3.319 1.6366 -1.6547 0.6305 39557TIP3 OH275244 7.306 10.461 4.001 0.2462 -0.2325 0.3773 39557TIP3 H175245 7.236 10.476 3.938 -0.3753 -2.2842 0.5120 39557TIP3 H275246 7.271 10.495 4.084 -0.4204 -0.8160 0.3444 39558TIP3 OH275247 5.847 4.753 3.459 -0.6180 -0.0330 -0.8871 39558TIP3 H175248 5.855 4.797 3.375 1.6536 0.0463 -0.7027 39558TIP3 H275249 5.919 4.689 3.460 -2.1277 -1.8282 -0.0067 39559TIP3 OH275250 4.285 4.962 13.604 0.3308 0.1443 -0.3617 39559TIP3 H175251 4.237 5.014 13.668 1.6517 -0.8644 1.5397 39559TIP3 H275252 4.220 4.941 13.537 -0.5337 3.2273 -0.6805 39560TIP3 OH275253 2.725 1.016 4.865 -0.0954 -0.1910 0.7032 39560TIP3 H175254 2.796 1.081 4.860 0.5025 -0.7825 1.3760 39560TIP3 H275255 2.662 1.055 4.926 -0.0757 0.0774 0.5550 39561TIP3 OH275256 0.486 1.028 4.111 -0.1354 -0.1356 -0.0676 39561TIP3 H175257 0.395 1.040 4.137 0.2613 0.1752 1.2867 39561TIP3 H275258 0.510 1.107 4.064 -0.5993 -0.2857 -0.5627 39562TIP3 OH275259 4.882 4.788 12.932 -0.0549 -0.9826 -0.1292 39562TIP3 H175260 4.796 4.765 12.968 -0.3598 -1.2282 -0.9925 39562TIP3 H275261 4.862 4.837 12.853 0.6112 -0.8169 -0.2001 39563TIP3 OH275262 8.669 0.888 3.499 0.2564 -0.2232 -0.1008 39563TIP3 H175263 8.576 0.911 3.489 -0.2946 -2.3113 -0.4293 39563TIP3 H275264 8.702 0.948 3.565 -0.8840 1.6655 -1.1679 39564TIP3 OH275265 11.016 6.581 1.322 -0.1996 -0.0780 -0.3925 39564TIP3 H175266 11.104 6.608 1.349 -0.6502 1.5791 -0.5186 39564TIP3 H275267 10.960 6.656 1.341 -1.4464 -0.7813 -1.1210 39565TIP3 OH275268 2.430 4.468 9.153 0.0686 0.3762 -0.2328 39565TIP3 H175269 2.377 4.462 9.232 2.2847 -0.8264 1.2986 39565TIP3 H275270 2.381 4.420 9.087 -0.3292 -1.6381 1.4073 39566TIP3 OH275271 10.195 3.428 10.637 0.3136 -0.0894 0.2434 39566TIP3 H175272 10.149 3.441 10.554 1.1612 0.6170 -0.1386 39566TIP3 H275273 10.174 3.338 10.662 -1.2282 0.1943 0.0811 39567TIP3 OH275274 3.733 3.120 3.740 0.4649 -0.0370 0.1537 39567TIP3 H175275 3.777 3.040 3.712 1.6192 -0.8254 3.8111 39567TIP3 H275276 3.665 3.090 3.801 -0.4599 1.6665 0.0251 39568TIP3 OH275277 2.827 4.635 2.656 0.4356 -0.3770 -0.4918 39568TIP3 H175278 2.799 4.578 2.728 0.9826 0.3865 0.3528 39568TIP3 H275279 2.856 4.716 2.699 -1.5436 1.0811 -1.7301 39569TIP3 OH275280 0.522 0.147 2.619 -0.5696 0.1948 -0.7887 39569TIP3 H175281 0.531 0.116 2.529 0.7043 2.4089 -1.5002 39569TIP3 H275282 0.554 0.237 2.617 0.2258 0.0871 2.0456 39570TIP3 OH275283 0.463 9.162 10.626 -0.2866 0.3396 -0.4130 39570TIP3 H175284 0.440 9.242 10.674 -0.1183 0.6436 -0.8309 39570TIP3 H275285 0.438 9.091 10.685 1.0208 0.7160 0.6505 39571TIP3 OH275286 8.902 2.472 2.730 0.1969 0.4835 0.1719 39571TIP3 H175287 8.878 2.522 2.652 2.1585 -0.2360 -0.9718 39571TIP3 H275288 8.905 2.536 2.800 0.6896 1.5984 -0.8348 39572TIP3 OH275289 6.950 4.211 2.786 -0.0654 -0.3235 -0.3535 39572TIP3 H175290 6.956 4.125 2.743 1.8089 0.6685 -2.2371 39572TIP3 H275291 7.023 4.211 2.848 2.0272 1.0178 -2.6583 39573TIP3 OH275292 8.365 5.797 10.123 -0.0281 0.2093 -0.1850 39573TIP3 H175293 8.458 5.807 10.144 -0.6431 0.8740 2.6638 39573TIP3 H275294 8.364 5.739 10.047 2.6999 0.2953 -0.4032 39574TIP3 OH275295 2.842 0.147 1.883 -0.4585 0.1668 -0.1116 39574TIP3 H175296 2.935 0.134 1.900 -0.5469 -0.6644 -0.2386 39574TIP3 H275297 2.835 0.239 1.855 0.6241 -0.2968 -2.0900 39575TIP3 OH275298 2.020 3.046 3.915 0.5816 -0.2768 0.2544 39575TIP3 H175299 2.060 2.977 3.863 -0.3240 0.0276 -0.8996 39575TIP3 H275300 2.070 3.047 3.996 2.6545 -0.1520 -0.9519 39576TIP3 OH275301 1.170 9.115 0.902 0.6237 -0.1345 -0.4795 39576TIP3 H175302 1.082 9.096 0.870 0.3699 -0.6466 0.4765 39576TIP3 H275303 1.195 9.195 0.857 0.5496 -1.1420 -2.4005 39577TIP3 OH275304 10.384 8.653 1.282 0.4259 -0.2516 0.3824 39577TIP3 H175305 10.412 8.574 1.328 2.5171 0.5323 0.5579 39577TIP3 H275306 10.321 8.622 1.217 2.6207 -2.3815 -0.8704 39578TIP3 OH275307 8.703 9.825 3.520 0.3005 -0.0007 -0.6129 39578TIP3 H175308 8.650 9.904 3.520 -2.8728 -1.8700 1.5961 39578TIP3 H275309 8.677 9.778 3.441 0.8803 0.3506 -1.0203 39579TIP3 OH275310 3.578 8.718 3.903 0.0152 0.0547 -0.1930 39579TIP3 H175311 3.592 8.624 3.888 2.0471 0.2997 0.0095 39579TIP3 H275312 3.622 8.761 3.830 -0.5612 0.8855 -0.0679 39580TIP3 OH275313 8.250 8.633 3.392 -0.5309 0.3134 -0.3185 39580TIP3 H175314 8.207 8.618 3.308 -0.3175 -1.8968 -0.0755 39580TIP3 H275315 8.179 8.650 3.453 -0.8746 -0.4691 -0.4891 39581TIP3 OH275316 5.603 3.168 1.344 -0.1790 0.3491 0.1236 39581TIP3 H175317 5.510 3.172 1.365 -0.4082 -1.9838 -0.1403 39581TIP3 H275318 5.606 3.140 1.252 0.7758 -0.4894 0.3933 39582TIP3 OH275319 5.465 7.795 1.881 0.0764 0.0397 -0.0624 39582TIP3 H175320 5.544 7.775 1.931 0.8609 -0.1849 -1.3491 39582TIP3 H275321 5.393 7.773 1.940 0.9620 -0.2335 0.9494 39583TIP3 OH275322 6.615 1.912 1.677 -0.1449 0.0232 -0.0324 39583TIP3 H175323 6.616 1.825 1.636 -0.0896 -0.4445 0.9436 39583TIP3 H275324 6.564 1.966 1.616 2.2579 0.0927 -2.1601 39584TIP3 OH275325 10.088 4.146 2.663 -0.4267 -0.5476 -0.5366 39584TIP3 H175326 10.132 4.176 2.583 0.2487 0.8898 0.3384 39584TIP3 H275327 9.996 4.168 2.649 -0.2488 0.0776 -0.7470 39585TIP3 OH275328 3.625 4.498 0.149 -0.3319 0.1990 -0.3578 39585TIP3 H175329 3.700 4.453 0.187 -1.3944 -1.6418 -0.3398 39585TIP3 H275330 3.555 4.488 0.214 -1.4213 -0.7013 -1.6151 39586TIP3 OH275331 5.710 5.161 4.132 0.5492 0.5599 -0.3487 39586TIP3 H175332 5.745 5.248 4.155 -1.4894 1.4214 -0.3130 39586TIP3 H275333 5.704 5.162 4.037 0.0776 0.6552 -0.3207 39587TIP3 OH275334 2.565 5.344 13.138 0.0027 -0.3499 -0.5146 39587TIP3 H175335 2.611 5.424 13.162 -1.0997 -0.1381 1.0436 39587TIP3 H275336 2.492 5.339 13.200 -0.2258 -2.3125 -0.8820 39588TIP3 OH275337 9.479 5.950 3.008 -0.3284 0.2384 0.1763 39588TIP3 H175338 9.416 6.015 2.977 0.2105 0.2682 -0.8667 39588TIP3 H275339 9.530 5.926 2.931 1.2140 0.5026 1.0733 39589TIP3 OH275340 0.521 4.033 12.406 0.0200 -0.0528 0.0251 39589TIP3 H175341 0.554 3.943 12.405 -1.5424 -0.6620 -0.9415 39589TIP3 H275342 0.463 4.038 12.330 -3.4647 0.3791 2.4777 39590TIP3 OH275343 11.106 0.240 1.073 -0.4278 0.5025 0.4875 39590TIP3 H175344 11.103 0.209 1.164 -0.7426 0.2784 0.4010 39590TIP3 H275345 11.185 0.200 1.037 -1.1050 -0.6308 0.2258 39591TIP3 OH275346 11.087 9.856 2.892 0.0596 0.4938 0.3720 39591TIP3 H175347 11.079 9.766 2.923 -0.3755 0.1529 -0.6672 39591TIP3 H275348 11.007 9.899 2.922 -1.5508 -0.4675 -2.1756 39592TIP3 OH275349 0.256 9.129 3.822 -0.1068 -0.3861 0.6710 39592TIP3 H175350 0.273 9.172 3.738 1.0966 0.1139 1.1434 39592TIP3 H275351 0.210 9.194 3.874 1.5179 0.3063 1.3080 39593TIP3 OH275352 6.317 10.459 0.551 -0.1714 -0.0853 -0.5540 39593TIP3 H175353 6.281 10.519 0.486 -1.3835 -0.2626 -0.0728 39593TIP3 H275354 6.376 10.513 0.604 -1.1644 0.6709 -0.1942 39594TIP3 OH275355 0.139 6.126 3.930 -0.2951 0.6586 -0.0677 39594TIP3 H175356 0.089 6.157 4.006 -0.1400 -1.8106 1.1453 39594TIP3 H275357 0.079 6.066 3.886 0.5311 0.0785 -0.4098 39595TIP3 OH275358 7.926 3.358 4.673 0.3393 -0.5770 -0.1324 39595TIP3 H175359 7.983 3.355 4.750 1.2004 -0.9843 -0.7731 39595TIP3 H275360 7.852 3.411 4.700 2.2749 2.3166 -0.1428 39596TIP3 OH275361 10.176 1.303 4.958 -0.4930 0.2134 0.2788 39596TIP3 H175362 10.110 1.246 4.918 2.4121 -1.2068 -3.0084 39596TIP3 H275363 10.230 1.244 5.010 0.2597 0.6863 0.0418 39597TIP3 OH275364 3.338 0.584 2.671 -0.4982 -0.5895 1.0670 39597TIP3 H175365 3.402 0.561 2.603 0.8227 2.0607 1.2813 39597TIP3 H275366 3.310 0.499 2.706 0.5438 -1.9738 -1.1400 39598TIP3 OH275367 0.798 4.899 1.856 0.0430 0.2902 -0.8749 39598TIP3 H175368 0.884 4.941 1.850 0.0415 0.4251 -0.0476 39598TIP3 H275369 0.812 4.824 1.913 -0.9594 1.8887 1.6231 39599TIP3 OH275370 2.156 10.373 3.596 -0.9074 -0.6193 -0.4474 39599TIP3 H175371 2.220 10.305 3.579 -0.0189 0.2924 -0.8822 39599TIP3 H275372 2.078 10.346 3.548 -0.1190 -0.6602 -1.7332 39600TIP3 OH275373 8.660 8.695 3.922 0.4455 -0.4341 0.3675 39600TIP3 H175374 8.691 8.668 3.836 0.1657 -0.7858 0.3790 39600TIP3 H275375 8.739 8.699 3.976 0.7991 0.9101 -0.1901 39601TIP3 OH275376 0.602 4.195 12.618 -0.1591 -0.2243 0.2685 39601TIP3 H175377 0.573 4.130 12.554 -1.3594 -0.0936 0.6507 39601TIP3 H275378 0.526 4.251 12.631 0.6448 0.8492 0.4606 39602TIP3 OH275379 7.122 1.105 1.050 -0.4017 0.6655 -0.0148 39602TIP3 H175380 7.200 1.138 1.004 1.9276 -2.9036 0.9778 39602TIP3 H275381 7.139 1.125 1.142 -1.3324 0.9756 0.0975 39603TIP3 OH275382 7.696 1.098 0.867 0.0910 -0.0024 0.0625 39603TIP3 H175383 7.648 1.059 0.793 -0.6359 1.3602 -0.2095 39603TIP3 H275384 7.748 1.168 0.827 2.2767 -1.3608 0.3721 39604TIP3 OH275385 3.457 11.180 2.093 0.3647 0.0171 0.0407 39604TIP3 H175386 3.414 11.124 2.158 -1.2386 -0.2715 -1.2057 39604TIP3 H275387 3.532 11.128 2.062 0.5927 -0.2199 0.9674 39605TIP3 OH275388 9.120 5.425 11.559 0.1138 -0.7939 0.5790 39605TIP3 H175389 9.104 5.347 11.505 0.4276 0.8349 -2.0629 39605TIP3 H275390 9.214 5.442 11.549 -0.0979 0.3739 0.4244 39606TIP3 OH275391 6.847 4.902 13.208 0.1125 0.5493 0.4019 39606TIP3 H175392 6.809 4.987 13.186 2.3520 1.3984 -0.4738 39606TIP3 H275393 6.856 4.903 13.303 1.1085 1.7886 0.3199 39607TIP3 OH275394 6.672 3.215 2.202 -0.5847 -0.2942 0.7130 39607TIP3 H175395 6.584 3.247 2.183 -0.6702 -0.1900 1.2700 39607TIP3 H275396 6.661 3.120 2.213 -0.2153 -0.6629 -1.6426 39608TIP3 OH275397 3.573 8.745 11.472 0.1620 -0.3164 -0.2576 39608TIP3 H175398 3.527 8.823 11.443 2.8367 1.0487 -1.1001 39608TIP3 H275399 3.575 8.688 11.395 2.4839 0.9787 -1.2542 39609TIP3 OH275400 0.225 5.451 3.626 0.4012 -0.3617 -0.0829 39609TIP3 H175401 0.259 5.377 3.576 1.6803 -0.3373 0.7149 39609TIP3 H275402 0.197 5.513 3.558 -0.2983 -1.3843 -0.7560 39610TIP3 OH275403 3.779 1.959 13.168 0.8278 -0.3564 -0.2608 39610TIP3 H175404 3.835 1.968 13.245 -0.2796 -1.2047 0.6794 39610TIP3 H275405 3.720 2.034 13.173 -0.8504 -1.6864 1.1398 39611TIP3 OH275406 11.262 5.456 2.200 0.7469 -0.1169 -0.2193 39611TIP3 H175407 11.242 5.500 2.282 0.1341 0.9678 -0.9145 39611TIP3 H275408 11.237 5.365 2.214 0.3196 0.1305 0.6741 39612TIP3 OH275409 6.040 2.072 4.019 0.1093 -0.0483 -0.3973 39612TIP3 H175410 5.945 2.069 4.027 0.2184 0.2079 1.6358 39612TIP3 H275411 6.067 1.981 4.013 -0.1806 -0.2717 1.1398 39613TIP3 OH275412 0.634 4.339 2.163 0.0455 -0.0434 0.4449 39613TIP3 H175413 0.568 4.390 2.116 -1.5713 -1.4592 1.0691 39613TIP3 H275414 0.598 4.250 2.166 1.3375 -0.5672 2.0165 39614TIP3 OH275415 8.570 4.615 3.402 1.0257 0.6428 -0.3844 39614TIP3 H175416 8.605 4.695 3.362 -0.8020 2.2246 1.0077 39614TIP3 H275417 8.491 4.596 3.351 0.1393 1.1550 0.7608 39615TIP3 OH275418 3.837 3.304 12.308 -0.1418 -0.1196 -0.1610 39615TIP3 H175419 3.753 3.263 12.287 0.6135 -1.4848 -0.6797 39615TIP3 H275420 3.845 3.375 12.244 -0.1951 -1.0064 -1.1903 39616TIP3 OH275421 9.843 7.128 3.797 0.5521 -0.0887 -0.0988 39616TIP3 H175422 9.824 7.221 3.790 -1.4132 -0.4549 -0.2630 39616TIP3 H275423 9.837 7.108 3.890 -0.1975 -0.2651 -0.1825 39617TIP3 OH275424 10.587 7.335 1.785 0.1194 -0.2991 -0.5965 39617TIP3 H175425 10.625 7.247 1.787 -0.6168 -0.6362 -0.9412 39617TIP3 H275426 10.625 7.376 1.707 -1.2927 -1.1541 -1.7976 39618TIP3 OH275427 8.580 10.936 1.734 -0.9179 0.4847 -0.1272 39618TIP3 H175428 8.592 10.966 1.824 -2.4636 0.3883 0.1307 39618TIP3 H275429 8.590 11.015 1.681 -1.7801 0.8770 0.2818 39619TIP3 OH275430 9.510 9.996 0.319 -0.0106 0.2035 -0.6151 39619TIP3 H175431 9.592 10.046 0.314 0.5193 -0.6757 -0.9284 39619TIP3 H275432 9.482 10.006 0.410 1.3887 -0.9325 -0.0272 39620TIP3 OH275433 7.078 1.828 3.854 0.4055 -0.4179 0.6958 39620TIP3 H175434 7.144 1.786 3.909 0.4676 -0.1000 0.8720 39620TIP3 H275435 7.059 1.911 3.899 0.9222 0.1426 -0.0877 39621TIP3 OH275436 5.244 3.241 3.406 -0.6705 0.0849 -0.1024 39621TIP3 H175437 5.164 3.207 3.366 -1.2347 0.4760 0.6530 39621TIP3 H275438 5.223 3.332 3.427 -1.0543 -0.5695 2.6865 39622TIP3 OH275439 7.126 2.673 10.224 0.4947 -0.5953 0.2691 39622TIP3 H175440 7.109 2.664 10.130 -1.1473 -0.2964 0.5023 39622TIP3 H275441 7.216 2.706 10.230 0.3498 0.1242 -1.2288 39623TIP3 OH275442 4.890 6.642 5.121 0.0880 0.7087 -0.4289 39623TIP3 H175443 4.826 6.573 5.104 -0.3507 0.9147 0.3158 39623TIP3 H275444 4.956 6.601 5.177 0.4696 0.5682 -0.9801 39624TIP3 OH275445 8.898 2.106 0.844 0.1956 0.0675 0.2207 39624TIP3 H175446 8.802 2.106 0.842 0.1198 2.5588 -1.3777 39624TIP3 H275447 8.923 2.031 0.790 -0.8675 -0.5256 0.5372 39625TIP3 OH275448 7.647 4.889 2.973 0.2504 -0.3971 0.0982 39625TIP3 H175449 7.715 4.820 2.971 0.3223 -0.4919 2.6283 39625TIP3 H275450 7.614 4.887 3.062 -1.7246 1.0239 -0.5408 39626TIP3 OH275451 9.498 0.081 13.302 0.0783 0.0639 -0.3361 39626TIP3 H175452 9.552 0.150 13.340 0.8167 -0.1230 -1.0336 39626TIP3 H275453 9.448 0.046 13.376 2.1270 -0.8938 0.6554 39627TIP3 OH275454 7.884 7.346 2.720 -0.4297 -0.0331 -0.1389 39627TIP3 H175455 7.883 7.346 2.815 -0.8312 0.2157 -0.1415 39627TIP3 H275456 7.950 7.410 2.696 -1.1680 0.7901 -0.0265 39628TIP3 OH275457 8.961 6.579 4.945 0.7529 -0.0761 0.6580 39628TIP3 H175458 8.887 6.521 4.932 0.0636 0.7501 0.7936 39628TIP3 H275459 8.927 6.666 4.924 2.3975 0.0332 -1.9493 39629TIP3 OH275460 2.410 5.827 3.948 0.2624 0.6772 -0.1922 39629TIP3 H175461 2.448 5.785 4.026 1.4779 1.2304 -0.4735 39629TIP3 H275462 2.315 5.812 3.957 0.4732 -0.1488 0.8661 39630TIP3 OH275463 8.462 8.968 11.922 0.0277 0.2224 0.0598 39630TIP3 H175464 8.424 9.035 11.866 0.3648 -0.5427 -1.1410 39630TIP3 H275465 8.492 8.900 11.861 1.1690 -0.2704 1.1156 39631TIP3 OH275466 7.323 6.853 3.654 -0.3802 -0.1374 0.4183 39631TIP3 H175467 7.345 6.850 3.747 1.3618 0.3783 0.0638 39631TIP3 H275468 7.406 6.836 3.610 -0.9107 0.9669 -1.0548 39632TIP3 OH275469 4.613 0.640 3.490 -0.2234 0.1038 0.1505 39632TIP3 H175470 4.563 0.560 3.505 -0.6125 0.1883 -0.6397 39632TIP3 H275471 4.665 0.621 3.412 -0.7582 0.8110 -0.3937 39633TIP3 OH275472 3.603 3.107 2.186 -0.4954 -0.6686 0.3708 39633TIP3 H175473 3.632 3.053 2.260 -1.0087 -1.9550 -0.3391 39633TIP3 H275474 3.684 3.138 2.147 -0.2004 -0.5256 1.0702 39634TIP3 OH275475 11.316 6.736 4.582 0.3506 -0.0608 0.3184 39634TIP3 H175476 11.360 6.680 4.518 1.0233 1.3481 -0.4960 39634TIP3 H275477 11.223 6.727 4.562 0.5770 0.7791 -1.2443 39635TIP3 OH275478 7.954 5.714 9.855 -0.5110 -0.4819 -0.1241 39635TIP3 H175479 8.028 5.770 9.832 -1.3257 0.5365 -0.3119 39635TIP3 H275480 7.981 5.626 9.828 0.1597 0.0595 -1.2547 39636TIP3 OH275481 6.909 9.890 4.248 -0.3296 -0.1342 -0.0028 39636TIP3 H175482 6.894 9.914 4.157 -1.7217 2.1178 0.7484 39636TIP3 H275483 7.003 9.907 4.261 -0.2634 0.2133 -0.8396 39637TIP3 OH275484 3.183 5.003 4.227 -0.0970 0.5734 -0.2993 39637TIP3 H175485 3.239 5.076 4.254 -2.0988 1.9449 0.4348 39637TIP3 H275486 3.244 4.933 4.204 1.8779 1.3614 2.0666 39638TIP3 OH275487 5.119 10.424 0.737 0.0059 0.3035 0.0156 39638TIP3 H175488 5.093 10.474 0.659 1.2277 0.0502 -0.5802 39638TIP3 H275489 5.125 10.489 0.806 1.1390 0.9413 -0.6490 39639TIP3 OH275490 9.557 2.694 1.303 -0.1274 -0.2489 -0.0706 39639TIP3 H175491 9.536 2.680 1.211 1.3324 -0.1448 -0.4437 39639TIP3 H275492 9.477 2.669 1.350 -0.8154 -0.5121 -1.3426 39640TIP3 OH275493 2.033 1.079 3.847 -0.1920 -0.2169 -0.1403 39640TIP3 H175494 2.068 1.023 3.777 3.2584 -0.8533 1.8274 39640TIP3 H275495 2.064 1.167 3.825 -0.4756 -0.1310 -0.2017 39641TIP3 OH275496 7.611 10.726 12.682 -0.0345 0.6029 0.2967 39641TIP3 H175497 7.549 10.772 12.625 -1.2548 -0.4169 0.7522 39641TIP3 H275498 7.586 10.752 12.770 -0.6325 -0.7147 0.5534 39642TIP3 OH275499 11.544 6.207 0.439 0.4869 -0.1765 0.0280 39642TIP3 H175500 11.574 6.160 0.516 1.5868 1.8428 0.8960 39642TIP3 H275501 11.611 6.190 0.373 0.6761 -0.1394 0.2096 39643TIP3 OH275502 9.289 0.650 1.465 0.1289 0.1651 0.1630 39643TIP3 H175503 9.314 0.563 1.496 0.6018 0.7316 1.4748 39643TIP3 H275504 9.305 0.708 1.540 -3.3171 0.9264 0.4847 39644TIP3 OH275505 4.526 4.448 12.679 0.4476 0.2016 0.1302 39644TIP3 H175506 4.472 4.452 12.758 0.2693 -0.5098 0.0554 39644TIP3 H275507 4.615 4.438 12.712 0.2086 -2.0198 0.2793 39645TIP3 OH275508 4.258 11.118 1.610 0.1994 -0.2276 -0.3464 39645TIP3 H175509 4.199 11.136 1.683 2.9177 0.2405 1.8991 39645TIP3 H275510 4.203 11.124 1.532 -2.7181 -0.1284 1.5926 39646TIP3 OH275511 9.895 8.845 9.800 0.1744 -0.2144 -0.0017 39646TIP3 H175512 9.855 8.774 9.851 -1.5061 1.7867 1.6920 39646TIP3 H275513 9.976 8.866 9.846 -0.8953 0.9847 1.4321 39647TIP3 OH275514 9.058 8.520 1.247 0.0999 0.6483 0.2812 39647TIP3 H175515 9.004 8.599 1.257 -1.4541 -0.2230 -0.8239 39647TIP3 H275516 9.023 8.459 1.311 2.9937 1.6004 3.0391 39648TIP3 OH275517 11.579 2.566 10.087 0.1359 -0.1243 -0.2034 39648TIP3 H175518 11.634 2.585 10.010 0.1501 0.9712 0.0666 39648TIP3 H275519 11.557 2.652 10.122 -0.3685 -0.6085 0.6788 39649TIP3 OH275520 8.800 9.861 4.106 -0.3156 -0.2676 0.1814 39649TIP3 H175521 8.732 9.919 4.141 -1.2154 0.1293 -2.0666 39649TIP3 H275522 8.863 9.921 4.065 -1.1345 -0.8147 -1.9628 39650TIP3 OH275523 4.448 2.413 1.182 -0.2585 0.4537 0.2983 39650TIP3 H175524 4.534 2.455 1.170 -1.0068 1.7061 -1.0875 39650TIP3 H275525 4.467 2.332 1.228 1.7448 0.4445 -0.4399 39651TIP3 OH275526 0.443 8.998 0.600 0.4767 -0.3560 -0.0991 39651TIP3 H175527 0.498 9.064 0.556 1.2996 -0.1474 1.2060 39651TIP3 H275528 0.367 9.047 0.632 -0.6162 -0.6664 -2.0168 39652TIP3 OH275529 1.961 8.567 10.765 -0.8758 0.7830 -0.6494 39652TIP3 H175530 1.878 8.561 10.812 0.3047 -1.1021 1.4211 39652TIP3 H275531 2.003 8.645 10.802 -0.3744 -0.1368 0.8211 39653TIP3 OH275532 0.148 3.873 1.611 -0.0501 -0.4241 0.0965 39653TIP3 H175533 0.074 3.893 1.553 0.2508 0.2542 -0.0709 39653TIP3 H275534 0.122 3.906 1.696 0.3460 0.4995 -0.1252 39654TIP3 OH275535 9.009 0.326 4.458 0.6729 -0.6092 0.3910 39654TIP3 H175536 9.103 0.311 4.442 0.8994 0.6311 0.4256 39654TIP3 H275537 8.998 0.311 4.552 1.4326 1.8572 0.9475 39655TIP3 OH275538 6.623 7.663 2.247 -0.3905 -0.5687 -0.2951 39655TIP3 H175539 6.537 7.622 2.238 0.2570 -1.7577 -1.3342 39655TIP3 H275540 6.607 7.740 2.301 -2.5705 0.6437 -2.4683 39656TIP3 OH275541 7.176 8.656 2.296 0.4817 0.0698 0.0107 39656TIP3 H175542 7.121 8.715 2.246 0.5197 -0.3724 -0.5635 39656TIP3 H275543 7.230 8.611 2.231 -0.3094 -1.3883 0.3064 39657TIP3 OH275544 1.091 2.869 0.569 -0.1365 0.2641 -0.6292 39657TIP3 H175545 1.023 2.841 0.508 -0.3343 0.4682 -0.5042 39657TIP3 H275546 1.172 2.830 0.534 -0.4485 -0.7268 -0.2855 39658TIP3 OH275547 2.066 8.600 4.319 -0.5081 0.5579 -0.4304 39658TIP3 H175548 2.016 8.522 4.345 -1.0350 1.2578 0.7644 39658TIP3 H275549 2.024 8.672 4.367 2.0640 1.0970 1.2058 39659TIP3 OH275550 10.008 11.248 2.232 -0.2936 0.1143 0.3875 39659TIP3 H175551 10.044 11.212 2.314 -1.5076 -2.0018 0.0544 39659TIP3 H275552 10.076 11.232 2.167 0.0621 0.4461 0.6675 39660TIP3 OH275553 0.775 1.457 9.615 0.1292 0.4923 0.1955 39660TIP3 H175554 0.738 1.384 9.565 0.3640 -0.9127 2.0015 39660TIP3 H275555 0.702 1.488 9.668 0.5163 0.3532 0.8069 39661TIP3 OH275556 0.121 7.856 4.901 0.6109 0.0038 -0.2085 39661TIP3 H175557 0.108 7.937 4.852 -1.2452 -1.1776 -1.8332 39661TIP3 H275558 0.204 7.868 4.946 -0.4787 3.5625 1.2064 39662TIP3 OH275559 0.287 7.684 2.811 -0.3901 0.1559 0.7271 39662TIP3 H175560 0.200 7.646 2.820 -0.7505 0.3013 -1.5960 39662TIP3 H275561 0.276 7.776 2.837 -0.4741 -0.2644 2.2518 39663TIP3 OH275562 4.360 8.422 2.242 -0.2064 -0.5133 -0.2012 39663TIP3 H175563 4.449 8.405 2.274 -0.2613 0.7601 0.7030 39663TIP3 H275564 4.340 8.510 2.273 -0.8232 0.2697 -2.5909 39664TIP3 OH275565 4.920 8.375 1.674 0.6610 -0.0290 -0.2234 39664TIP3 H175566 4.906 8.290 1.716 -3.1702 0.3914 -0.3593 39664TIP3 H275567 4.887 8.439 1.737 3.1863 1.4777 -0.2560 39665TIP3 OH275568 0.440 8.583 2.071 0.1327 0.0445 -0.0700 39665TIP3 H175569 0.347 8.567 2.055 0.1120 0.4746 -0.4170 39665TIP3 H275570 0.461 8.529 2.147 -0.6374 0.6879 0.6318 39666TIP3 OH275571 2.050 2.080 9.874 0.2255 0.0035 -0.6062 39666TIP3 H175572 2.124 2.050 9.821 0.7129 3.2718 -2.0146 39666TIP3 H275573 1.988 2.116 9.811 -0.0593 2.2754 0.8632 39667TIP3 OH275574 0.145 9.072 2.397 -0.1075 0.0782 -0.3578 39667TIP3 H175575 0.134 9.150 2.451 -0.8662 0.1708 -0.6427 39667TIP3 H275576 0.213 9.022 2.442 -0.5907 0.2422 0.5789 39668TIP3 OH275577 2.938 8.050 2.005 -0.0818 -0.2770 0.4265 39668TIP3 H175578 2.993 8.009 1.939 -0.3200 2.5382 -1.6603 39668TIP3 H275579 2.978 8.136 2.021 -2.2260 0.6882 0.9913 39669TIP3 OH275580 1.553 5.845 4.281 0.1340 0.1470 -0.2885 39669TIP3 H175581 1.582 5.928 4.244 -0.7798 0.7172 0.2380 39669TIP3 H275582 1.557 5.783 4.208 -0.7465 1.0309 -1.1147 39670TIP3 OH275583 2.231 2.860 4.712 0.5384 0.6579 0.0888 39670TIP3 H175584 2.177 2.789 4.746 0.0266 0.0239 -1.9507 39670TIP3 H275585 2.320 2.838 4.740 0.2057 -0.0863 0.5855 39671TIP3 OH275586 6.371 6.060 3.395 -0.3178 0.3361 -0.2147 39671TIP3 H175587 6.393 6.034 3.305 -0.5204 1.8730 -0.7341 39671TIP3 H275588 6.453 6.050 3.443 -0.2964 -0.8511 -0.4663 39672TIP3 OH275589 11.057 3.707 3.916 -0.2410 0.4184 -0.7333 39672TIP3 H175590 11.139 3.678 3.876 1.3317 0.0852 2.3486 39672TIP3 H275591 11.036 3.789 3.871 2.0358 0.7335 -1.3711 39673TIP3 OH275592 7.750 4.820 2.081 0.1823 0.2988 0.5349 39673TIP3 H175593 7.659 4.815 2.110 -0.2072 2.0273 -0.2453 39673TIP3 H275594 7.783 4.900 2.121 -0.0499 2.1818 -2.6746 39674TIP3 OH275595 1.587 7.901 1.922 0.0457 0.0632 0.1451 39674TIP3 H175596 1.499 7.932 1.939 0.9722 1.9260 1.9271 39674TIP3 H275597 1.620 7.960 1.854 0.9223 1.4215 1.6874 39675TIP3 OH275598 3.827 6.495 3.253 -0.0081 0.5361 0.0848 39675TIP3 H175599 3.736 6.525 3.252 -0.2189 -0.0980 -0.5963 39675TIP3 H275600 3.821 6.399 3.258 0.6250 0.4987 0.2652 39676TIP3 OH275601 4.709 4.853 12.700 -0.6051 -0.3671 -0.1970 39676TIP3 H175602 4.631 4.806 12.669 -0.5320 -1.0469 0.6369 39676TIP3 H275603 4.678 4.907 12.772 -0.2585 -0.8585 0.3290 39677TIP3 OH275604 5.853 8.437 2.754 0.2128 0.0139 0.4617 39677TIP3 H175605 5.782 8.380 2.784 0.9636 -0.5185 1.2677 39677TIP3 H275606 5.810 8.518 2.730 -0.5506 0.1193 2.0665 39678TIP3 OH275607 3.167 10.574 12.656 0.1952 -0.7179 -0.2034 39678TIP3 H175608 3.235 10.606 12.715 0.5189 -1.3057 -0.2557 39678TIP3 H275609 3.201 10.594 12.569 0.5237 -1.4460 -0.2443 39679TIP3 OH275610 9.818 5.850 3.990 0.8498 -0.4468 0.1183 39679TIP3 H175611 9.846 5.765 4.023 -1.0317 -1.3422 -0.4739 39679TIP3 H275612 9.811 5.905 4.069 1.9348 -0.8603 0.5175 39680TIP3 OH275613 4.876 3.964 2.910 0.3467 0.0769 0.7991 39680TIP3 H175614 4.785 3.992 2.901 0.3287 -0.5164 -1.9009 39680TIP3 H275615 4.874 3.897 2.977 -1.8229 -2.0175 -1.1625 39681TIP3 OH275616 0.550 3.314 4.515 0.4461 -0.1146 -0.4942 39681TIP3 H175617 0.510 3.399 4.501 0.8431 -0.2181 -2.7414 39681TIP3 H275618 0.477 3.255 4.533 0.2683 0.8408 2.4326 39682TIP3 OH275619 1.533 0.179 4.435 -0.4343 -0.3915 0.2639 39682TIP3 H175620 1.558 0.217 4.519 -0.0826 -0.3642 0.1472 39682TIP3 H275621 1.598 0.110 4.420 -0.6734 -0.5931 0.1567 39683TIP3 OH275622 7.603 2.172 1.494 0.1488 -0.1292 -0.5232 39683TIP3 H175623 7.625 2.086 1.459 -0.0896 -0.7450 0.7755 39683TIP3 H275624 7.555 2.154 1.575 -1.0862 1.2119 -0.8967 39684TIP3 OH275625 4.275 0.782 1.341 0.3342 -0.1547 -0.1648 39684TIP3 H175626 4.275 0.728 1.420 -0.8679 -0.7889 -0.5771 39684TIP3 H275627 4.195 0.758 1.295 0.6317 0.7572 -1.2114 39685TIP3 OH275628 2.830 11.355 11.888 -0.1347 -0.3813 -0.0734 39685TIP3 H175629 2.892 11.282 11.879 -0.4176 -0.7423 0.8037 39685TIP3 H275630 2.761 11.335 11.825 -0.0354 -0.6914 -0.0871 39686TIP3 OH275631 5.301 2.028 1.038 0.4505 0.3061 0.3760 39686TIP3 H175632 5.317 1.944 1.082 0.3416 -0.3003 -0.7121 39686TIP3 H275633 5.256 2.005 0.957 0.5272 1.4127 -0.0043 39687TIP3 OH275634 11.544 7.658 4.942 0.4628 -0.4123 0.4171 39687TIP3 H175635 11.603 7.587 4.966 0.5419 -0.7794 -0.8112 39687TIP3 H275636 11.597 7.737 4.949 0.1425 -0.3316 2.6404 39688TIP3 OH275637 0.947 10.765 3.382 0.2094 -0.5603 0.1708 39688TIP3 H175638 1.004 10.842 3.378 -0.2441 -0.2742 -2.1501 39688TIP3 H275639 0.882 10.779 3.314 0.6353 -3.3723 -0.9594 39689TIP3 OH275640 0.091 2.842 12.063 0.2490 0.1864 -0.4840 39689TIP3 H175641 0.039 2.891 12.000 -0.1243 0.3850 -0.0277 39689TIP3 H275642 0.176 2.832 12.021 0.5134 1.6980 -0.3859 39690TIP3 OH275643 7.723 0.370 12.813 -0.0297 0.6081 -0.4380 39690TIP3 H175644 7.811 0.337 12.828 -0.9258 -0.6036 2.9140 39690TIP3 H275645 7.722 0.456 12.854 -0.5262 0.4433 -0.1009 39691TIP3 OH275646 11.035 7.783 1.233 0.5227 -0.1641 -0.2070 39691TIP3 H175647 10.946 7.748 1.240 -0.0884 0.5930 -3.0403 39691TIP3 H275648 11.041 7.847 1.304 -0.9837 -0.6148 0.3742 39692TIP3 OH275649 6.891 0.947 3.555 -0.0646 0.1736 0.0049 39692TIP3 H175650 6.983 0.971 3.555 -0.5084 1.9956 0.2825 39692TIP3 H275651 6.863 0.955 3.646 -0.3128 -1.2514 0.0814 39693TIP3 OH275652 3.203 6.816 4.309 -0.6745 0.6251 0.5455 39693TIP3 H175653 3.282 6.777 4.347 -0.1846 0.0651 -0.9654 39693TIP3 H275654 3.133 6.755 4.330 -0.8389 1.3944 2.3672 39694TIP3 OH275655 10.729 5.372 1.113 -0.5312 -0.6076 -0.2673 39694TIP3 H175656 10.819 5.346 1.127 -0.2229 -0.8357 -2.3819 39694TIP3 H275657 10.731 5.468 1.113 -0.6554 -0.5679 1.5601 39695TIP3 OH275658 7.274 7.908 3.026 -0.0555 0.5356 0.6708 39695TIP3 H175659 7.235 7.988 3.061 -1.6956 -0.1756 0.5356 39695TIP3 H275660 7.285 7.925 2.933 -0.5335 0.5400 0.6174 39696TIP3 OH275661 4.127 8.618 2.727 -0.5388 0.3500 -0.0668 39696TIP3 H175662 4.041 8.631 2.765 1.2775 4.8877 3.3253 39696TIP3 H275663 4.122 8.660 2.641 -1.4074 1.7042 0.6244 39697TIP3 OH275664 11.526 9.042 11.777 0.4685 0.2609 -0.3761 39697TIP3 H175665 11.495 8.952 11.790 0.6060 0.0585 -1.3442 39697TIP3 H275666 11.460 9.097 11.818 0.2269 -0.2728 -0.0436 39698TIP3 OH275667 4.526 5.617 4.127 0.5876 -0.4220 -0.1374 39698TIP3 H175668 4.529 5.700 4.079 -0.1677 0.2716 0.9965 39698TIP3 H275669 4.605 5.617 4.180 -0.7060 0.8557 1.9001 39699TIP3 OH275670 2.536 7.565 0.817 0.0539 0.5662 0.6498 39699TIP3 H175671 2.570 7.482 0.850 -1.7467 -0.2720 0.4852 39699TIP3 H275672 2.541 7.557 0.722 -3.8435 -1.1346 0.4111 39700TIP3 OH275673 5.851 3.161 4.581 0.1189 0.4626 0.0948 39700TIP3 H175674 5.757 3.159 4.595 0.3079 2.0449 2.2042 39700TIP3 H275675 5.887 3.102 4.646 0.6443 1.0202 0.3237 39701TIP3 OH275676 2.231 0.869 4.301 0.3668 0.2245 0.5765 39701TIP3 H175677 2.255 0.832 4.386 0.3580 -1.4304 -0.1071 39701TIP3 H275678 2.311 0.865 4.249 -0.1067 -0.6224 -0.1076 39702TIP3 OH275679 2.169 2.794 13.258 0.4824 -0.1534 0.0120 39702TIP3 H175680 2.258 2.823 13.240 0.7872 -1.4948 -0.7286 39702TIP3 H275681 2.167 2.702 13.231 -1.7677 0.4547 -2.3203 39703TIP3 OH275682 9.513 7.214 3.523 -0.2264 0.6648 -0.0672 39703TIP3 H175683 9.491 7.261 3.442 -0.1257 0.3284 -0.2903 39703TIP3 H275684 9.513 7.122 3.498 0.4973 0.6013 0.1574 39704TIP3 OH275685 8.419 7.821 3.572 -0.4053 0.3225 0.6683 39704TIP3 H175686 8.334 7.813 3.529 -1.4433 0.9825 2.4652 39704TIP3 H275687 8.429 7.915 3.588 -0.0831 0.1127 1.8376 39705TIP3 OH275688 11.275 4.716 2.982 -0.2665 0.7625 0.6625 39705TIP3 H175689 11.325 4.775 2.926 0.7844 1.0765 1.8816 39705TIP3 H275690 11.240 4.650 2.922 1.1203 0.8714 -0.3290 39706TIP3 OH275691 11.025 5.848 1.511 0.0403 -0.2335 0.1037 39706TIP3 H175692 11.022 5.851 1.416 -0.6830 -0.0994 0.1236 39706TIP3 H275693 11.118 5.842 1.533 0.1987 -0.3868 -0.6118 39707TIP3 OH275694 1.997 11.042 3.945 0.7905 0.6417 0.0343 39707TIP3 H175695 1.908 11.024 3.973 0.6176 1.1448 -0.1798 39707TIP3 H275696 2.023 11.120 3.995 1.0259 0.6371 -0.0776 39708TIP3 OH275697 1.264 2.912 4.929 -0.1943 -0.0074 0.4262 39708TIP3 H175698 1.173 2.941 4.925 -0.2896 0.1630 2.5319 39708TIP3 H275699 1.292 2.906 4.838 -2.3957 -0.3580 -0.2740 39709TIP3 OH275700 2.032 0.578 1.827 -0.6293 0.2091 -0.0556 39709TIP3 H175701 2.066 0.535 1.905 1.0145 0.2928 -0.6819 39709TIP3 H275702 1.937 0.575 1.837 -0.4646 1.5208 2.6361 39710TIP3 OH275703 0.912 9.347 3.874 -0.8706 -0.6135 0.2422 39710TIP3 H175704 0.968 9.287 3.924 -1.7459 -1.3409 0.3826 39710TIP3 H275705 0.838 9.365 3.932 -0.8060 0.3128 0.0496 39711TIP3 OH275706 4.538 5.843 3.967 0.1581 0.2509 0.1608 39711TIP3 H175707 4.596 5.916 3.987 -0.7243 0.5873 1.7266 39711TIP3 H275708 4.454 5.884 3.947 -0.0825 -0.2916 0.0323 39712TIP3 OH275709 8.850 2.490 0.056 0.1916 -0.2023 -0.2083 39712TIP3 H175710 8.911 2.559 0.082 0.1048 -0.9056 2.1517 39712TIP3 H275711 8.769 2.536 0.034 0.8594 0.5790 -1.0903 39713TIP3 OH275712 4.630 5.365 1.559 -0.0987 -0.6935 -0.3799 39713TIP3 H175713 4.564 5.296 1.567 -1.2727 0.2142 -1.8670 39713TIP3 H275714 4.597 5.423 1.491 1.0660 1.1417 0.5451 39714TIP3 OH275715 2.593 5.340 4.270 0.8343 -0.5341 0.1679 39714TIP3 H175716 2.648 5.382 4.336 1.2465 -0.6801 -0.0794 39714TIP3 H275717 2.514 5.315 4.317 0.7105 0.2376 0.3884 39715TIP3 OH275718 9.631 5.944 2.675 -0.0049 0.3059 -0.1212 39715TIP3 H175719 9.718 5.955 2.637 0.3254 -0.8038 0.2778 39715TIP3 H275720 9.640 5.871 2.736 -1.1822 0.2812 0.0551 39716TIP3 OH275721 8.796 1.453 1.420 0.1480 -0.0579 0.1570 39716TIP3 H175722 8.713 1.407 1.412 0.2004 -0.1921 0.3823 39716TIP3 H275723 8.829 1.430 1.507 0.7031 -0.4680 -0.1571 39717TIP3 OH275724 1.389 8.129 3.743 0.2707 -0.6345 0.1316 39717TIP3 H175725 1.327 8.058 3.726 -0.8960 0.6754 -1.3644 39717TIP3 H275726 1.436 8.140 3.661 0.3791 0.3898 0.3209 39718TIP3 OH275727 4.084 11.414 12.756 0.5112 0.5556 -0.0646 39718TIP3 H175728 4.026 11.489 12.739 -1.3251 -0.0020 2.9472 39718TIP3 H275729 4.149 11.448 12.817 0.6022 0.0609 0.1140 39719TIP3 OH275730 10.630 3.965 3.352 0.1688 0.0677 -0.4793 39719TIP3 H175731 10.566 4.029 3.320 1.2578 1.8195 0.7296 39719TIP3 H275732 10.631 3.897 3.284 -1.7507 0.7905 -1.3179 39720TIP3 OH275733 0.395 7.816 3.825 0.3928 -0.7172 0.1099 39720TIP3 H175734 0.368 7.837 3.735 0.1952 1.0932 0.5577 39720TIP3 H275735 0.321 7.769 3.862 -0.0490 -0.3459 -0.2836 39721TIP3 OH275736 4.277 6.407 0.726 -0.3880 -0.1017 0.2500 39721TIP3 H175737 4.286 6.325 0.679 1.2356 -2.4041 4.0876 39721TIP3 H275738 4.351 6.408 0.787 -2.4620 2.2988 3.0322 39722TIP3 OH275739 0.885 5.740 2.510 0.3651 -0.0819 -0.0463 39722TIP3 H175740 0.882 5.796 2.432 -1.2871 -1.2183 -0.8419 39722TIP3 H275741 0.826 5.783 2.572 -0.3417 -0.5407 -0.3920 39723TIP3 OH275742 8.939 11.066 8.952 -0.2712 0.3513 0.5106 39723TIP3 H175743 9.007 11.131 8.969 2.1377 -1.7460 -0.5605 39723TIP3 H275744 8.907 11.088 8.864 -0.3368 0.7626 0.6313 39724TIP3 OH275745 11.419 7.424 12.967 0.4334 -0.3952 0.0457 39724TIP3 H175746 11.481 7.448 12.898 1.0411 -2.4108 -0.1863 39724TIP3 H275747 11.436 7.486 13.038 1.1033 0.5295 -0.8976 39725TIP3 OH275748 1.627 11.558 1.233 -0.2606 0.4443 -0.1059 39725TIP3 H175749 1.679 11.621 1.182 1.2811 -0.9683 -0.3406 39725TIP3 H275750 1.596 11.495 1.168 0.1718 -0.3389 0.4350 39726TIP3 OH275751 11.303 4.885 12.666 0.3450 -0.0701 -0.2269 39726TIP3 H175752 11.346 4.970 12.673 -0.9651 0.5167 1.1661 39726TIP3 H275753 11.251 4.891 12.586 -1.8529 1.5071 1.2095 39727TIP3 OH275754 3.814 5.504 2.140 -0.1172 0.1213 -0.1789 39727TIP3 H175755 3.788 5.501 2.232 -2.7793 1.0780 -0.8139 39727TIP3 H275756 3.758 5.439 2.097 -0.3711 1.1105 -1.4006 39728TIP3 OH275757 5.240 9.611 2.103 -0.3043 0.3221 -0.4069 39728TIP3 H175758 5.321 9.600 2.054 0.4307 -0.2009 0.8862 39728TIP3 H275759 5.258 9.681 2.165 0.0652 -1.4686 1.6315 39729TIP3 OH275760 5.556 0.408 13.563 0.8773 -0.2288 -0.1202 39729TIP3 H175761 5.609 0.459 13.625 0.3023 1.0184 -0.6098 39729TIP3 H275762 5.497 0.357 13.619 -0.0438 1.3292 0.4063 39730TIP3 OH275763 0.536 6.898 4.821 0.1700 0.2830 -0.3038 39730TIP3 H175764 0.520 6.986 4.787 4.3921 0.3070 -2.9428 39730TIP3 H275765 0.544 6.910 4.916 -2.4873 2.0267 -0.1981 39731TIP3 OH275766 4.441 8.003 2.222 -0.0823 -0.2934 -0.2610 39731TIP3 H175767 4.522 7.962 2.190 -0.5496 -1.0400 -0.5308 39731TIP3 H275768 4.411 8.057 2.149 1.1784 1.5631 0.5206 39732TIP3 OH275769 0.470 3.325 2.836 -0.1212 -0.3058 -0.2786 39732TIP3 H175770 0.462 3.298 2.927 1.1989 -1.4075 -0.4642 39732TIP3 H275771 0.549 3.379 2.832 0.0302 -0.5585 -0.8360 39733TIP3 OH275772 4.039 9.343 4.366 -0.0495 -0.1724 -0.5785 39733TIP3 H175773 4.042 9.287 4.289 -2.6319 -0.2867 -0.6834 39733TIP3 H275774 3.981 9.415 4.341 -1.1579 -0.3594 1.3332 39734TIP3 OH275775 5.514 4.891 4.290 0.0023 0.0263 0.2351 39734TIP3 H175776 5.419 4.889 4.304 -0.1902 3.1907 0.1487 39734TIP3 H275777 5.523 4.898 4.195 0.2624 0.8861 0.3217 39735TIP3 OH275778 9.972 0.465 10.097 0.3435 0.1250 -0.5407 39735TIP3 H175779 9.983 0.454 10.003 -0.1864 1.1806 -0.7387 39735TIP3 H275780 9.997 0.380 10.134 1.1553 -0.1020 -1.5751 39736TIP3 OH275781 1.241 5.955 5.120 -0.4106 0.0500 0.1677 39736TIP3 H175782 1.232 5.865 5.087 0.8274 -0.4210 1.0477 39736TIP3 H275783 1.184 5.959 5.196 -1.4544 0.4213 -0.6126 39737TIP3 OH275784 2.409 3.061 3.260 -0.0808 0.3108 0.7854 39737TIP3 H175785 2.453 3.045 3.176 -1.7674 -1.0278 0.1149 39737TIP3 H275786 2.332 3.113 3.237 -0.3055 0.3375 1.5868 39738TIP3 OH275787 2.909 7.081 2.058 -0.2997 0.0444 0.3041 39738TIP3 H175788 2.821 7.095 2.092 0.1852 4.5836 0.2644 39738TIP3 H275789 2.897 7.072 1.963 -0.6808 2.1050 0.1279 39739TIP3 OH275790 5.562 3.515 3.945 0.1941 0.1475 0.1163 39739TIP3 H175791 5.567 3.545 4.036 -0.2738 -1.0221 0.5557 39739TIP3 H275792 5.651 3.491 3.923 0.2024 -0.2226 0.5205 39740TIP3 OH275793 9.513 8.670 13.234 0.0347 -0.4399 -0.0208 39740TIP3 H175794 9.531 8.763 13.219 -0.9626 -0.4344 -1.4292 39740TIP3 H275795 9.440 8.670 13.296 -0.1256 -0.2717 -0.2086 39741TIP3 OH275796 1.492 4.840 2.361 -0.1224 -0.1037 -0.8591 39741TIP3 H175797 1.432 4.767 2.346 -0.3447 0.5239 -3.5621 39741TIP3 H275798 1.457 4.911 2.307 1.0246 1.4870 0.3857 39742TIP3 OH275799 0.178 2.314 3.688 -0.5512 -0.0467 0.2162 39742TIP3 H175800 0.249 2.254 3.710 0.2031 0.6957 -0.1227 39742TIP3 H275801 0.223 2.395 3.664 -1.5162 0.3754 -0.1885 39743TIP3 OH275802 8.635 4.794 0.145 -0.3819 0.1354 -0.6302 39743TIP3 H175803 8.704 4.812 0.081 -0.4012 -0.0432 -0.7043 39743TIP3 H275804 8.658 4.708 0.180 -1.3086 -0.5658 -1.6587 39744TIP3 OH275805 0.787 6.876 2.839 -0.6783 -0.4416 -0.5895 39744TIP3 H175806 0.704 6.842 2.874 -0.4499 -0.8726 -0.4548 39744TIP3 H275807 0.823 6.803 2.789 -0.3161 -0.3041 -0.5319 39745TIP3 OH275808 0.254 2.915 2.162 0.0327 0.5437 -0.1373 39745TIP3 H175809 0.267 3.009 2.149 0.0798 0.4529 -0.7768 39745TIP3 H275810 0.291 2.897 2.248 -0.3170 1.1773 0.1505 39746TIP3 OH275811 1.592 4.335 4.311 -0.1012 0.3878 0.2923 39746TIP3 H175812 1.562 4.425 4.323 -1.4968 0.1483 -1.1945 39746TIP3 H275813 1.688 4.341 4.315 -0.2137 1.5876 2.3229 39747TIP3 OH275814 0.946 8.932 2.599 0.4483 -0.0348 0.6155 39747TIP3 H175815 0.941 8.857 2.541 2.4729 -0.9938 1.5637 39747TIP3 H275816 0.858 8.968 2.600 -0.3191 -1.7422 -0.7084 39748TIP3 OH275817 7.555 3.590 1.723 0.0629 -0.4701 0.2460 39748TIP3 H175818 7.619 3.584 1.652 0.1034 -2.2292 0.3988 39748TIP3 H275819 7.607 3.587 1.803 0.0959 2.3873 0.4370 39749TIP3 OH275820 4.377 7.393 2.266 -0.4718 0.5200 -0.5299 39749TIP3 H175821 4.366 7.398 2.361 0.5488 1.4030 -0.4437 39749TIP3 H275822 4.409 7.305 2.250 2.6528 1.3846 0.3320 39750TIP3 OH275823 10.959 4.808 0.295 -0.2086 0.0804 -0.4920 39750TIP3 H175824 10.895 4.869 0.330 -0.2086 0.6161 -1.4080 39750TIP3 H275825 10.945 4.808 0.201 1.0267 0.0894 -0.6957 39751TIP3 OH275826 6.456 8.146 3.850 -0.2663 0.4356 -0.1298 39751TIP3 H175827 6.368 8.111 3.831 -0.4527 0.9853 -0.3168 39751TIP3 H275828 6.513 8.100 3.789 -0.3639 -0.2238 0.2777 39752TIP3 OH275829 11.377 6.328 10.913 -0.1176 0.1431 -1.1659 39752TIP3 H175830 11.329 6.338 10.830 -2.2246 -0.8902 -0.1611 39752TIP3 H275831 11.375 6.234 10.929 -2.2691 0.5119 1.3834 39753TIP3 OH275832 4.917 4.687 2.644 -0.2277 0.0027 0.6730 39753TIP3 H175833 4.989 4.750 2.637 0.8462 -0.7893 3.2625 39753TIP3 H275834 4.959 4.602 2.624 -0.2001 -0.5523 2.8601 39754TIP3 OH275835 8.595 8.843 2.294 -0.1405 0.0021 -0.2497 39754TIP3 H175836 8.662 8.857 2.360 -1.1844 -0.2427 0.8979 39754TIP3 H275837 8.534 8.916 2.307 -0.4548 -0.1561 -0.8265 39755TIP3 OH275838 9.512 4.762 3.122 -0.2067 -0.1508 -0.1671 39755TIP3 H175839 9.591 4.751 3.069 1.1437 0.7017 1.5427 39755TIP3 H275840 9.467 4.678 3.117 1.0910 -0.8378 -0.7692 39756TIP3 OH275841 3.966 3.851 5.271 0.2541 -0.1277 0.7004 39756TIP3 H175842 4.009 3.782 5.221 1.0452 -1.9321 3.5625 39756TIP3 H275843 3.873 3.836 5.258 0.4261 -0.0096 -0.8113 39757TIP3 OH275844 11.457 9.575 4.184 -0.3019 -0.6288 -0.2817 39757TIP3 H175845 11.418 9.580 4.271 -0.8012 -0.2122 -0.5233 39757TIP3 H275846 11.441 9.484 4.156 1.3579 -1.2721 0.7336 39758TIP3 OH275847 1.451 2.945 0.953 -0.5446 0.2245 0.0301 39758TIP3 H175848 1.367 2.973 0.919 0.0585 0.7891 -1.0290 39758TIP3 H275849 1.445 2.849 0.957 -2.4397 0.3192 3.2114 39759TIP3 OH275850 0.517 0.788 4.669 -0.2600 -0.4086 0.1056 39759TIP3 H175851 0.468 0.719 4.714 -1.4706 -0.0968 -0.6678 39759TIP3 H275852 0.466 0.868 4.686 1.5852 0.5183 1.7337 39760TIP3 OH275853 3.601 11.414 4.363 -0.2185 0.0665 -0.8700 39760TIP3 H175854 3.595 11.383 4.273 -1.6208 1.7941 -1.4399 39760TIP3 H275855 3.515 11.394 4.401 -0.3706 1.1806 -0.5888 39761TIP3 OH275856 6.975 7.706 0.490 0.2705 0.5943 0.3865 39761TIP3 H175857 6.884 7.686 0.513 0.2142 -0.0739 -0.3803 39761TIP3 H275858 7.026 7.663 0.559 0.0270 0.5801 0.5623 39762TIP3 OH275859 11.045 3.620 10.524 0.0347 0.1867 -0.1429 39762TIP3 H175860 10.998 3.601 10.605 -1.3632 1.7349 -0.5366 39762TIP3 H275861 11.119 3.674 10.551 1.1750 -1.5635 0.3814 39763TIP3 OH275862 1.022 4.025 11.986 0.4506 0.4582 -0.0320 39763TIP3 H175863 1.040 4.029 12.080 -0.1236 -1.4617 0.2026 39763TIP3 H275864 0.976 4.107 11.966 -1.7456 -0.2006 1.9035 39764TIP3 OH275865 1.740 0.819 5.362 -0.3375 0.0375 -0.5818 39764TIP3 H175866 1.793 0.744 5.334 -0.1328 1.1801 -3.6147 39764TIP3 H275867 1.650 0.788 5.355 -0.2225 -0.4944 0.1183 39765TIP3 OH275868 4.592 8.574 2.844 -0.2867 0.3183 0.4628 39765TIP3 H175869 4.532 8.513 2.886 -1.4106 -0.4493 -2.0301 39765TIP3 H275870 4.567 8.659 2.878 -0.8937 -0.2908 1.5981 39766TIP3 OH275871 3.256 7.031 4.160 -0.5796 0.5192 0.1522 39766TIP3 H175872 3.350 7.023 4.143 -0.4609 0.0788 1.0019 39766TIP3 H275873 3.235 6.957 4.217 -1.3439 0.9165 0.3968 39767TIP3 OH275874 9.772 2.528 3.718 0.2019 -0.4597 -0.2027 39767TIP3 H175875 9.754 2.505 3.627 -1.5886 3.0050 -0.9009 39767TIP3 H275876 9.686 2.526 3.760 0.7979 -0.6066 1.0411 39768TIP3 OH275877 0.530 4.830 4.236 0.3304 0.0299 -0.5395 39768TIP3 H175878 0.537 4.920 4.204 -1.0885 -0.3952 -2.1997 39768TIP3 H275879 0.618 4.794 4.227 0.8905 1.1938 0.0532 39769TIP3 OH275880 3.374 1.580 1.180 -0.0345 0.0290 -0.4469 39769TIP3 H175881 3.353 1.623 1.262 -1.3818 -2.5399 0.6814 39769TIP3 H275882 3.452 1.528 1.198 -0.3866 -0.6205 -0.7344 39770TIP3 OH275883 2.170 4.267 2.372 -0.5667 -0.0273 -0.1736 39770TIP3 H175884 2.160 4.173 2.356 1.2305 -0.2999 0.0106 39770TIP3 H275885 2.249 4.290 2.323 -2.2490 1.9257 -2.1492 39771TIP3 OH275886 3.038 3.738 4.889 0.0032 0.2461 0.0491 39771TIP3 H175887 3.010 3.647 4.878 -0.8236 0.5230 -0.1692 39771TIP3 H275888 3.134 3.733 4.892 -0.0572 -0.8269 1.7467 39772TIP3 OH275889 5.689 8.147 3.468 -0.1476 0.0782 0.1278 39772TIP3 H175890 5.762 8.192 3.424 -1.4460 1.0157 -1.1611 39772TIP3 H275891 5.611 8.177 3.421 -1.4904 0.0285 2.2145 39773TIP3 OH275892 3.609 2.049 9.483 0.7293 0.4259 -0.0051 39773TIP3 H175893 3.541 2.062 9.417 0.7789 0.7977 0.0149 39773TIP3 H275894 3.640 1.960 9.469 0.0634 0.1696 0.1466 39774TIP3 OH275895 5.990 5.780 9.873 -0.4108 -0.2863 -0.1167 39774TIP3 H175896 6.046 5.819 9.939 0.2387 0.0144 -0.8370 39774TIP3 H275897 5.990 5.686 9.894 -1.0461 -0.0648 0.9190 39775TIP3 OH275898 4.130 1.234 4.206 0.0941 -0.5285 0.3138 39775TIP3 H175899 4.133 1.164 4.141 -0.3330 -0.1085 -0.1603 39775TIP3 H275900 4.086 1.194 4.281 -1.7514 -0.2619 -0.5871 39776TIP3 OH275901 8.768 5.452 13.345 0.1320 0.6013 0.1540 39776TIP3 H175902 8.828 5.442 13.419 1.2512 -3.1107 -1.0200 39776TIP3 H275903 8.824 5.485 13.274 0.9348 -2.6377 -0.8750 39777TIP3 OH275904 11.174 4.376 2.159 -0.4700 0.2991 -0.3682 39777TIP3 H175905 11.090 4.330 2.155 -0.1724 -0.5417 1.7491 39777TIP3 H275906 11.153 4.462 2.195 -0.6774 0.9168 -1.8951 39778TIP3 OH275907 11.226 4.613 13.230 -0.1394 0.2151 -0.1160 39778TIP3 H175908 11.171 4.597 13.307 0.4969 -1.1838 0.0841 39778TIP3 H275909 11.270 4.529 13.214 0.1487 0.6355 -1.6913 39779TIP3 OH275910 0.844 6.524 13.615 0.5958 -0.5138 0.2661 39779TIP3 H175911 0.857 6.606 13.663 0.0485 0.3143 -0.9240 39779TIP3 H275912 0.928 6.509 13.572 0.5239 -0.2504 0.0263 39780TIP3 OH275913 7.340 2.564 3.558 0.6046 0.2643 -0.0698 39780TIP3 H175914 7.346 2.659 3.571 -0.7535 0.0401 3.2231 39780TIP3 H275915 7.246 2.547 3.552 0.8170 -0.9158 -0.2220 39781TIP3 OH275916 7.546 0.411 9.295 0.4359 0.6094 -0.3466 39781TIP3 H175917 7.618 0.362 9.334 1.2670 0.7154 -1.6695 39781TIP3 H275918 7.581 0.500 9.285 -0.7058 1.2575 1.1183 39782TIP3 OH275919 1.413 8.969 4.391 -0.6267 0.2540 0.5954 39782TIP3 H175920 1.410 9.039 4.456 0.2459 1.8990 -1.0502 39782TIP3 H275921 1.475 8.905 4.428 -0.5120 0.9109 1.5845 39783TIP3 OH275922 6.519 5.509 2.589 0.3733 -0.1312 0.2011 39783TIP3 H175923 6.492 5.556 2.668 5.3294 0.5115 1.8713 39783TIP3 H275924 6.573 5.572 2.540 -0.3722 -1.3576 -2.3624 39784TIP3 OH275925 4.441 11.413 2.891 0.2787 -0.0756 -0.2740 39784TIP3 H175926 4.518 11.386 2.941 0.6567 0.8239 -0.3422 39784TIP3 H275927 4.419 11.337 2.839 0.2368 -0.8431 0.8171 39785TIP3 OH275928 5.122 9.191 2.106 0.5126 -0.1440 0.0188 39785TIP3 H175929 5.182 9.240 2.163 2.1234 -2.2208 0.2306 39785TIP3 H275930 5.151 9.213 2.017 1.3732 -0.8471 0.1155 39786TIP3 OH275931 4.072 7.040 0.776 0.1027 0.3484 -0.2044 39786TIP3 H175932 4.000 7.100 0.796 -0.3243 -0.9722 2.9899 39786TIP3 H275933 4.151 7.087 0.801 0.1942 1.0603 -1.7645 39787TIP3 OH275934 2.724 6.505 11.600 -0.1123 -0.7977 0.1980 39787TIP3 H175935 2.776 6.545 11.669 -1.4676 -0.7426 1.2060 39787TIP3 H275936 2.654 6.568 11.582 -2.0440 -2.4460 1.5269 39788TIP3 OH275937 7.687 9.294 4.757 -0.2748 -0.4043 -0.2942 39788TIP3 H175938 7.640 9.211 4.765 0.9309 -1.0357 0.6037 39788TIP3 H275939 7.735 9.303 4.840 -1.0784 1.6535 0.0149 39789TIP3 OH275940 4.070 8.984 2.576 -0.5993 -0.1425 -0.1080 39789TIP3 H175941 4.149 8.939 2.604 -0.3787 0.0412 -0.4226 39789TIP3 H275942 4.039 9.031 2.654 -0.0372 0.2997 -0.1453 39790TIP3 OH275943 1.987 1.222 3.295 0.5779 -0.3231 0.2352 39790TIP3 H175944 1.990 1.128 3.311 1.3665 -0.8756 -2.5870 39790TIP3 H275945 1.919 1.234 3.228 -1.3686 1.5198 2.3648 39791TIP3 OH275946 0.183 7.286 4.345 -0.4209 0.3755 -0.1391 39791TIP3 H175947 0.275 7.287 4.368 -0.0381 0.4561 -1.5651 39791TIP3 H275948 0.137 7.285 4.429 0.8666 0.0729 0.5850 39792TIP3 OH275949 5.373 8.226 4.356 -0.3323 0.1348 0.3174 39792TIP3 H175950 5.460 8.264 4.370 0.5733 -1.7940 0.2482 39792TIP3 H275951 5.338 8.274 4.282 0.4181 1.3420 0.7063 39793TIP3 OH275952 10.010 7.208 12.654 -0.0048 -0.3442 -0.2936 39793TIP3 H175953 10.067 7.191 12.579 -0.5880 -1.7522 -0.4495 39793TIP3 H275954 10.054 7.165 12.728 0.9821 1.7083 0.4044 39794TIP3 OH275955 1.838 5.686 2.572 0.5519 -0.4893 0.3090 39794TIP3 H175956 1.874 5.597 2.568 0.2728 -0.5767 -2.8190 39794TIP3 H275957 1.853 5.722 2.484 -2.0031 1.4745 0.5667 39795TIP3 OH275958 11.615 5.747 1.821 0.1635 0.0706 -0.3985 39795TIP3 H175959 11.655 5.834 1.825 -0.4946 0.4059 -0.9364 39795TIP3 H275960 11.534 5.760 1.772 0.4741 -0.9967 -1.2534 39796TIP3 OH275961 1.350 1.532 4.846 0.6215 -0.0538 -0.1144 39796TIP3 H175962 1.384 1.488 4.924 -0.2995 -2.5412 -1.0023 39796TIP3 H275963 1.255 1.538 4.862 0.4777 -0.2581 -0.8638 39797TIP3 OH275964 7.930 9.122 1.630 -0.2612 0.5460 0.2203 39797TIP3 H175965 7.990 9.073 1.574 -1.0025 -0.5214 0.3416 39797TIP3 H275966 7.857 9.146 1.573 -0.7175 0.0001 0.5611 39798TIP3 OH275967 3.601 3.942 13.243 0.0433 0.1066 0.1508 39798TIP3 H175968 3.574 3.888 13.318 1.7194 -2.9683 -1.2468 39798TIP3 H275969 3.565 4.029 13.261 -0.7554 -0.8242 3.8195 39799TIP3 OH275970 8.740 2.819 2.622 -0.8523 -0.2072 0.4628 39799TIP3 H175971 8.784 2.757 2.565 3.5947 -0.1051 3.2548 39799TIP3 H275972 8.716 2.768 2.700 0.2246 0.9237 1.5891 39800TIP3 OH275973 4.630 1.956 3.608 -0.1881 -0.5494 0.2218 39800TIP3 H175974 4.578 1.952 3.688 0.3402 -0.2167 0.5863 39800TIP3 H275975 4.607 2.040 3.568 0.8534 0.1076 0.9407 39801TIP3 OH275976 2.343 6.193 13.025 -0.1879 -0.1551 0.0647 39801TIP3 H175977 2.309 6.132 12.961 -0.9222 -0.3835 0.6514 39801TIP3 H275978 2.362 6.139 13.102 0.2398 0.1831 0.2020 39802TIP3 OH275979 0.025 1.468 0.486 -0.7547 -0.3811 -0.0674 39802TIP3 H175980 0.027 1.509 0.400 -2.0554 -1.1835 -0.5203 39802TIP3 H275981 -0.011 1.381 0.470 -1.7265 -0.2822 1.3934 39803TIP3 OH275982 7.089 3.263 1.222 0.6634 -0.2064 0.2176 39803TIP3 H175983 7.022 3.235 1.160 0.6345 -0.3633 0.3183 39803TIP3 H275984 7.168 3.215 1.195 0.9707 0.6637 -0.4565 39804TIP3 OH275985 11.536 8.560 3.491 0.0739 -0.7616 -0.1180 39804TIP3 H175986 11.614 8.504 3.490 0.5665 -0.1961 -3.0673 39804TIP3 H275987 11.491 8.537 3.572 1.6901 -3.3911 0.1600 39805TIP3 OH275988 9.047 7.903 10.596 -0.4949 -0.4149 -0.7128 39805TIP3 H175989 9.000 7.826 10.563 -0.9763 0.2475 -1.6317 39805TIP3 H275990 8.983 7.949 10.649 -1.0460 0.6726 -2.2509 39806TIP3 OH275991 7.851 3.832 3.568 0.1351 0.0252 -0.1087 39806TIP3 H175992 7.813 3.857 3.652 1.9365 2.6364 0.0732 39806TIP3 H275993 7.808 3.890 3.504 1.0883 0.3826 -0.4463 39807TIP3 OH275994 7.098 1.439 2.501 0.7571 0.3638 0.5665 39807TIP3 H175995 7.116 1.448 2.407 -0.7115 0.9313 0.3002 39807TIP3 H275996 7.099 1.529 2.533 0.2635 0.2556 0.8865 39808TIP3 OH275997 3.777 6.028 0.846 -0.2782 -0.0252 0.2113 39808TIP3 H175998 3.764 5.980 0.764 0.5659 0.9653 -0.5316 39808TIP3 H275999 3.870 6.053 0.844 -0.3925 0.5261 1.1999 39809TIP3 OH276000 7.809 7.981 3.903 -0.1294 0.3485 0.2304 39809TIP3 H176001 7.808 7.978 3.807 0.9860 -1.0251 0.2398 39809TIP3 H276002 7.792 7.891 3.930 -0.0092 0.6414 1.3295 39810TIP3 OH276003 6.260 8.904 13.152 -0.4977 -0.2382 -0.3594 39810TIP3 H176004 6.329 8.900 13.217 0.2852 -1.2672 -1.2275 39810TIP3 H276005 6.179 8.900 13.202 0.0251 1.3408 0.7011 39811TIP3 OH276006 9.052 7.262 13.587 -0.1940 0.3296 0.2605 39811TIP3 H176007 8.957 7.272 13.583 -0.2968 0.1304 1.7209 39811TIP3 H276008 9.085 7.352 13.587 -0.3567 0.3945 -0.5746 39812TIP3 OH276009 1.536 2.442 9.854 0.6684 -0.0711 0.1350 39812TIP3 H176010 1.622 2.474 9.828 2.1742 -3.3791 0.5258 39812TIP3 H276011 1.497 2.409 9.773 0.5389 -0.2340 0.2644 39813TIP3 OH276012 11.096 11.252 13.021 0.1161 0.4164 -0.5912 39813TIP3 H176013 11.078 11.210 12.937 0.8729 -1.2671 0.0371 39813TIP3 H276014 11.023 11.226 13.077 -1.1338 2.6890 -1.0552 39814TIP3 OH276015 0.489 7.330 4.517 0.2198 -0.3734 -0.0205 39814TIP3 H176016 0.474 7.302 4.607 -0.3847 1.0706 0.3536 39814TIP3 H276017 0.516 7.250 4.471 -1.9197 -1.6911 0.8471 39815TIP3 OH276018 0.770 2.565 3.947 0.2582 -0.6721 0.2360 39815TIP3 H176019 0.859 2.537 3.925 1.0069 1.6045 0.1074 39815TIP3 H276020 0.780 2.618 4.027 -0.9279 -0.1317 0.0541 39816TIP3 OH276021 0.053 9.442 2.127 0.7256 -0.6952 0.3688 39816TIP3 H176022 0.089 9.354 2.126 2.0361 -0.1817 -0.1382 39816TIP3 H276023 -0.027 9.435 2.179 0.3099 -2.3542 -0.4279 39817TIP3 OH276024 11.166 6.254 2.728 -0.7623 0.0477 -0.1992 39817TIP3 H176025 11.086 6.281 2.774 -0.1774 -0.0324 0.8991 39817TIP3 H276026 11.200 6.336 2.690 -0.8331 0.2713 0.2054 39818TIP3 OH276027 7.615 8.272 10.762 0.3838 -0.5525 0.6252 39818TIP3 H176028 7.633 8.239 10.674 -1.5727 0.5542 -0.2482 39818TIP3 H276029 7.657 8.208 10.820 0.3473 -2.2069 -1.0597 39819TIP3 OH276030 5.153 4.916 0.439 -0.1370 -0.7406 0.1245 39819TIP3 H176031 5.078 4.859 0.419 0.4219 -0.6812 -2.5280 39819TIP3 H276032 5.221 4.889 0.378 1.3937 0.4498 1.2091 39820TIP3 OH276033 9.888 7.909 1.733 0.0191 -0.2971 0.3617 39820TIP3 H176034 9.862 7.987 1.784 -1.1042 1.6065 -2.8362 39820TIP3 H276035 9.805 7.870 1.706 0.5971 -1.3878 0.1364 39821TIP3 OH276036 8.971 4.855 3.403 0.1830 -0.3074 -0.4576 39821TIP3 H176037 8.918 4.903 3.340 0.7596 1.1247 0.1118 39821TIP3 H276038 9.061 4.869 3.374 0.3620 -1.0712 -0.2897 39822TIP3 OH276039 7.910 3.086 3.038 -0.5509 -0.0612 0.0821 39822TIP3 H176040 7.863 3.136 2.971 -1.3250 -1.6373 -0.6190 39822TIP3 H276041 7.977 3.146 3.071 -1.5287 1.4524 -0.5968 39823TIP3 OH276042 0.725 9.252 3.141 0.5431 -0.2666 0.6154 39823TIP3 H176043 0.801 9.305 3.164 1.8097 -0.8290 -1.8787 39823TIP3 H276044 0.652 9.314 3.137 1.4759 0.8356 0.2381 39824TIP3 OH276045 8.097 3.835 4.370 -0.3490 -0.1084 -0.0132 39824TIP3 H176046 8.011 3.795 4.381 0.1313 -0.8546 1.2044 39824TIP3 H276047 8.085 3.925 4.401 -0.6887 -0.2069 0.1424 39825TIP3 OH276048 11.511 6.514 3.797 -0.0305 0.0529 -0.0194 39825TIP3 H176049 11.519 6.599 3.754 1.6453 0.3188 0.7574 39825TIP3 H276050 11.541 6.451 3.731 -0.9731 0.0712 -0.4855 39826TIP3 OH276051 2.645 6.276 13.031 -0.2625 0.1677 -0.0334 39826TIP3 H176052 2.555 6.256 13.008 0.2666 -0.0484 -2.1183 39826TIP3 H276053 2.691 6.282 12.947 1.6307 0.4519 0.9560 39827TIP3 OH276054 4.232 10.906 12.645 0.1135 0.0534 -0.0694 39827TIP3 H176055 4.308 10.854 12.670 -0.0841 0.3084 1.1427 39827TIP3 H276056 4.263 10.997 12.650 0.8099 0.1096 -3.3373 39828TIP3 OH276057 10.132 10.463 9.678 0.5225 -0.2170 0.3237 39828TIP3 H176058 10.042 10.498 9.679 -0.1254 -1.6518 -1.3829 39828TIP3 H276059 10.173 10.506 9.604 0.9457 -0.2527 0.5374 39829TIP3 OH276060 10.068 7.233 3.418 -0.2642 -0.1084 0.2393 39829TIP3 H176061 10.148 7.270 3.382 -0.0940 -0.4031 0.3126 39829TIP3 H276062 10.073 7.140 3.398 -1.5929 0.1596 -1.6732 39830TIP3 OH276063 1.357 1.601 0.405 0.0927 -0.1321 -0.1529 39830TIP3 H176064 1.282 1.653 0.434 0.8527 0.5681 0.6072 39830TIP3 H276065 1.403 1.659 0.343 1.0697 0.2382 0.8687 39831TIP3 OH276066 7.019 7.157 4.234 0.2737 0.0435 -0.3454 39831TIP3 H176067 6.983 7.195 4.154 -1.4412 -0.4142 0.1884 39831TIP3 H276068 7.048 7.233 4.285 -0.9544 0.5205 -0.3218 39832TIP3 OH276069 11.538 9.103 11.058 -0.9552 -0.1588 0.5741 39832TIP3 H176070 11.475 9.149 11.002 -1.5805 0.7466 1.9719 39832TIP3 H276071 11.534 9.149 11.142 1.1664 -0.4329 0.8938 39833TIP3 OH276072 7.467 7.949 9.508 -0.4080 0.3161 -0.4949 39833TIP3 H176073 7.533 7.991 9.453 -1.4123 3.1085 0.2712 39833TIP3 H276074 7.503 7.953 9.597 -1.2412 1.1850 -0.1762 39834TIP3 OH276075 9.207 5.944 2.147 0.1634 -0.3279 0.3634 39834TIP3 H176076 9.244 5.888 2.078 -0.7261 0.2484 -0.6146 39834TIP3 H276077 9.122 5.972 2.112 -0.5593 -0.4352 1.9220 39835TIP3 OH276078 10.793 8.805 0.107 0.0670 -0.0070 0.3289 39835TIP3 H176079 10.772 8.758 0.026 -1.4835 0.5197 0.3872 39835TIP3 H276080 10.837 8.741 0.162 2.6364 0.0428 -1.5100 39836TIP3 OH276081 5.065 7.608 1.069 0.0174 -0.3780 0.2017 39836TIP3 H176082 5.129 7.665 1.026 0.5272 -0.5141 0.7715 39836TIP3 H276083 4.985 7.661 1.073 0.8008 0.7606 1.7535 39837TIP3 OH276084 1.058 10.248 1.166 0.1370 0.0967 0.2420 39837TIP3 H176085 1.114 10.324 1.177 0.0426 0.1544 0.3264 39837TIP3 H276086 0.970 10.284 1.155 0.1531 0.0172 -0.1712 39838TIP3 OH276087 11.224 8.407 2.155 -0.0564 0.1501 0.0868 39838TIP3 H176088 11.144 8.383 2.108 0.7516 -1.9542 -0.2950 39838TIP3 H276089 11.273 8.460 2.092 0.2854 -1.2862 -0.8937 39839TIP3 OH276090 2.107 1.024 2.460 -0.1250 0.0050 0.1672 39839TIP3 H176091 2.065 0.945 2.494 1.4010 0.2910 2.9583 39839TIP3 H276092 2.170 0.991 2.396 -0.5591 -0.9004 0.1821 39840TIP3 OH276093 0.531 7.252 4.227 -0.1393 -0.3269 0.6245 39840TIP3 H176094 0.513 7.181 4.289 -0.9130 -1.2874 -0.6548 39840TIP3 H276095 0.495 7.221 4.144 0.0766 1.3075 -0.1156 39841TIP3 OH276096 3.048 8.426 3.777 0.0935 -0.4601 -0.0110 39841TIP3 H176097 3.063 8.496 3.713 -1.6107 0.1330 0.1843 39841TIP3 H276098 3.014 8.353 3.726 -0.7163 -0.1890 0.1354 39842TIP3 OH276099 10.468 0.108 13.442 -0.0750 0.5488 0.0406 39842TIP3 H176100 10.536 0.113 13.376 -0.2065 0.8544 -0.0717 39842TIP3 H276101 10.446 0.015 13.446 0.3401 0.4490 0.0718 39843TIP3 OH276102 3.895 6.914 0.375 -1.0166 -0.1335 -0.5398 39843TIP3 H176103 3.871 6.943 0.287 0.7092 0.4479 -0.8422 39843TIP3 H276104 3.907 6.820 0.366 -2.8819 -0.4246 -0.4186 39844TIP3 OH276105 5.784 4.213 5.025 -0.1867 0.3485 -0.5431 39844TIP3 H176106 5.724 4.286 5.015 -1.4191 -0.0023 2.9348 39844TIP3 H276107 5.770 4.182 5.115 4.0905 -0.7599 -0.0205 39845TIP3 OH276108 10.211 2.907 1.246 -0.0567 -0.3742 0.0527 39845TIP3 H176109 10.143 2.842 1.265 0.7505 -0.8978 1.2999 39845TIP3 H276110 10.209 2.917 1.151 -0.2975 -2.1479 -0.1719 39846TIP3 OH276111 2.055 2.659 11.031 0.0825 0.4795 0.1877 39846TIP3 H176112 1.994 2.729 11.007 0.1439 0.4137 -0.1643 39846TIP3 H276113 2.103 2.641 10.951 0.3845 0.3486 0.3977 39847TIP3 OH276114 2.757 8.506 4.440 0.1543 0.4902 0.1467 39847TIP3 H176115 2.678 8.554 4.416 -0.2176 0.4832 1.2744 39847TIP3 H276116 2.746 8.488 4.533 1.4824 0.4720 0.3186 39848TIP3 OH276117 9.314 4.701 4.662 0.6285 -0.8421 -0.3156 39848TIP3 H176118 9.403 4.675 4.637 0.6132 -1.9466 0.6915 39848TIP3 H276119 9.273 4.620 4.692 0.3480 0.2246 2.3857 39849TIP3 OH276120 7.584 7.919 2.099 0.4281 -0.4760 0.1957 39849TIP3 H176121 7.666 7.875 2.079 1.1202 -0.2625 2.3318 39849TIP3 H276122 7.521 7.848 2.112 0.4841 -0.6687 -0.5409 39850TIP3 OH276123 3.899 4.611 3.956 -0.1035 -0.6222 0.6981 39850TIP3 H176124 3.901 4.519 3.979 -1.2102 -0.6500 0.7055 39850TIP3 H276125 3.849 4.653 4.026 0.1696 -0.0587 0.5644 39851TIP3 OH276126 0.460 2.105 2.686 0.2034 -0.1354 0.0523 39851TIP3 H176127 0.527 2.039 2.672 0.1157 -0.2357 0.1008 39851TIP3 H276128 0.409 2.072 2.760 -0.6014 -0.6331 -0.6979 39852TIP3 OH276129 10.420 9.119 1.471 0.2202 0.0852 0.7838 39852TIP3 H176130 10.496 9.131 1.529 1.5167 2.5137 -1.2199 39852TIP3 H276131 10.452 9.064 1.400 -0.0823 0.6132 0.2333 39853TIP3 OH276132 9.977 10.144 1.153 -0.1361 -0.3052 -0.3403 39853TIP3 H176133 9.942 10.198 1.083 2.4988 0.6897 -0.9700 39853TIP3 H276134 10.016 10.069 1.109 -0.3958 -0.8091 0.2607 39854TIP3 OH276135 2.220 2.031 4.177 -0.2637 0.2524 -0.3464 39854TIP3 H176136 2.282 1.975 4.224 0.8017 1.0136 -0.8098 39854TIP3 H276137 2.197 2.099 4.240 0.0066 0.4247 -0.4305 39855TIP3 OH276138 9.851 4.896 2.699 -0.0546 0.2428 0.1353 39855TIP3 H176139 9.808 4.873 2.617 0.0893 1.9481 -0.4374 39855TIP3 H276140 9.944 4.890 2.680 -0.0161 -0.0808 0.4041 39856TIP3 OH276141 4.585 1.106 0.152 0.5091 -0.6820 -0.1437 39856TIP3 H176142 4.591 1.197 0.124 -0.2313 -0.5188 0.1810 39856TIP3 H276143 4.637 1.057 0.089 -0.8978 -0.2973 -1.6681 39857TIP3 OH276144 3.286 5.996 4.498 0.6964 -0.2666 0.1020 39857TIP3 H176145 3.324 5.987 4.586 -1.0847 2.1008 1.2139 39857TIP3 H276146 3.304 6.087 4.473 0.4064 -0.6492 -1.6224 39858TIP3 OH276147 2.487 6.370 3.489 -0.3774 0.3757 -0.7640 39858TIP3 H176148 2.455 6.281 3.479 2.8171 -1.1114 0.8698 39858TIP3 H276149 2.456 6.397 3.576 1.3787 -0.5067 0.1877 39859TIP3 OH276150 9.884 1.989 10.980 -0.1105 0.2539 -0.0011 39859TIP3 H176151 9.888 1.944 11.064 -2.0588 1.5948 0.8924 39859TIP3 H276152 9.925 2.074 10.996 -0.3743 0.4663 -0.4302 39860TIP3 OH276153 3.517 4.207 13.284 -0.0008 0.1700 0.1178 39860TIP3 H176154 3.605 4.226 13.315 0.5957 -0.1055 -1.3368 39860TIP3 H276155 3.472 4.291 13.286 0.7822 0.6196 -0.6151 39861TIP3 OH276156 0.876 8.394 3.174 -0.2337 -0.1290 -0.0408 39861TIP3 H176157 0.880 8.440 3.258 -1.8571 -0.3995 0.2180 39861TIP3 H276158 0.961 8.351 3.166 0.6114 1.3622 0.6041 39862TIP3 OH276159 5.339 3.689 3.489 0.7661 -0.6453 -0.5520 39862TIP3 H176160 5.391 3.714 3.413 1.2210 2.0364 0.5341 39862TIP3 H276161 5.259 3.740 3.481 1.0922 0.1865 1.0541 39863TIP3 OH276162 1.729 9.939 0.950 0.5226 -0.0850 -0.3522 39863TIP3 H176163 1.741 9.865 0.891 -0.1727 -0.5155 0.0400 39863TIP3 H276164 1.813 9.985 0.948 0.5954 -0.2296 -1.4816 39864TIP3 OH276165 2.736 11.489 4.403 0.3037 0.8169 0.0868 39864TIP3 H176166 2.809 11.480 4.464 0.6220 0.6788 -0.3076 39864TIP3 H276167 2.777 11.493 4.317 -0.2168 -2.0534 -0.4233 39865TIP3 OH276168 2.201 6.493 3.637 0.0049 -0.1742 -0.2887 39865TIP3 H176169 2.262 6.539 3.580 1.3386 0.3274 1.4536 39865TIP3 H276170 2.169 6.560 3.697 -1.0323 -0.7623 -0.1677 39866TIP3 OH276171 0.718 11.211 9.176 0.7623 0.0143 0.1362 39866TIP3 H176172 0.694 11.236 9.087 2.5802 -0.2610 -0.4653 39866TIP3 H276173 0.705 11.116 9.179 0.0610 0.1095 0.3998 39867TIP3 OH276174 5.067 6.352 1.511 -0.1647 0.1061 0.5353 39867TIP3 H176175 5.086 6.443 1.535 1.1434 -0.5704 2.2810 39867TIP3 H276176 4.981 6.355 1.471 0.2612 2.2592 -0.3700 39868TIP3 OH276177 10.939 2.419 2.899 0.0319 0.0359 -0.2183 39868TIP3 H176178 10.934 2.344 2.840 0.6237 0.5751 -0.9641 39868TIP3 H276179 10.964 2.381 2.983 -0.8928 -0.7454 -0.2789 39869TIP3 OH276180 0.458 8.383 11.644 -0.0056 0.0748 0.0891 39869TIP3 H176181 0.412 8.308 11.681 -0.7705 0.4920 0.0062 39869TIP3 H276182 0.450 8.372 11.549 0.1174 0.1162 0.0729 39870TIP3 OH276183 4.060 3.183 1.462 -0.1353 -0.3387 0.1444 39870TIP3 H176184 3.981 3.175 1.408 -0.8302 -0.7113 1.1908 39870TIP3 H276185 4.129 3.205 1.399 -1.6035 3.2715 -0.4155 39871TIP3 OH276186 7.429 6.602 0.871 0.2324 -0.2242 -0.0154 39871TIP3 H176187 7.376 6.681 0.860 0.5449 -0.2255 -1.8364 39871TIP3 H276188 7.408 6.571 0.959 -1.8854 0.4230 -0.2343 39872TIP3 OH276189 1.921 8.670 2.134 0.8712 0.5072 0.0821 39872TIP3 H176190 1.845 8.613 2.124 0.7024 0.8443 -0.6699 39872TIP3 H276191 1.968 8.635 2.209 0.2804 -0.0575 0.1975 39873TIP3 OH276192 3.825 6.687 2.444 0.0312 -0.1765 0.1085 39873TIP3 H176193 3.838 6.693 2.539 -0.3288 0.0747 0.1411 39873TIP3 H276194 3.876 6.610 2.418 -3.8267 -3.4668 1.2319 39874TIP3 OH276195 11.215 5.607 1.508 -0.2381 -0.3408 0.1507 39874TIP3 H176196 11.293 5.553 1.509 -0.3139 -0.4678 -0.6297 39874TIP3 H276197 11.246 5.694 1.534 -0.2248 -0.8665 2.0528 39875TIP3 OH276198 9.889 8.915 3.328 0.1664 0.1718 -0.6261 39875TIP3 H176199 9.943 8.837 3.337 0.7106 0.6650 0.7263 39875TIP3 H276200 9.803 8.889 3.363 -0.4075 -0.5131 -2.4595 39876TIP3 OH276201 2.316 6.963 11.150 -0.1400 -0.6270 0.0138 39876TIP3 H176202 2.337 6.966 11.243 2.0099 -2.4014 -0.3351 39876TIP3 H276203 2.231 6.919 11.146 -0.4793 -0.1077 1.1331 39877TIP3 OH276204 1.314 8.859 0.639 -0.6286 -0.2447 -0.3513 39877TIP3 H176205 1.293 8.902 0.722 -1.9036 0.2381 -0.8998 39877TIP3 H276206 1.403 8.890 0.619 0.6160 -2.0674 1.8534 39878TIP3 OH276207 9.147 7.875 4.489 -0.2446 0.4399 0.0164 39878TIP3 H176208 9.209 7.947 4.479 0.2425 -0.0819 -0.8771 39878TIP3 H276209 9.202 7.796 4.487 -0.9640 -0.0584 -1.3059 39879TIP3 OH276210 2.295 11.365 1.897 0.5513 -0.4337 0.0588 39879TIP3 H176211 2.247 11.427 1.842 -0.1187 -1.4344 -0.4989 39879TIP3 H276212 2.298 11.407 1.983 1.5422 1.1161 -0.6768 39880TIP3 OH276213 3.549 7.111 3.450 -0.4867 0.1826 0.1333 39880TIP3 H176214 3.515 7.071 3.370 1.5089 -2.7600 0.5853 39880TIP3 H276215 3.537 7.044 3.518 -0.4417 1.8705 1.8978 39881TIP3 OH276216 2.361 8.415 4.923 -0.1147 -0.6103 -0.1443 39881TIP3 H176217 2.343 8.326 4.893 0.5530 -1.4062 1.6639 39881TIP3 H276218 2.449 8.410 4.961 -0.1379 0.7796 0.1554 39882TIP3 OH276219 2.985 0.353 4.068 1.2916 -0.2405 0.2538 39882TIP3 H176220 2.965 0.402 3.989 2.3295 0.2929 0.3124 39882TIP3 H276221 3.049 0.288 4.041 0.7167 -0.8784 0.4033 39883TIP3 OH276222 5.064 7.312 2.797 -0.0906 0.4688 -0.3277 39883TIP3 H176223 5.039 7.388 2.849 1.5379 0.6455 0.2593 39883TIP3 H276224 5.112 7.256 2.858 -1.1549 -1.0142 -0.7780 39884TIP3 OH276225 10.289 9.360 3.025 -0.0307 0.3064 -0.0525 39884TIP3 H176226 10.197 9.377 3.005 0.1475 1.0020 -0.2879 39884TIP3 H276227 10.335 9.382 2.944 0.5764 2.0904 0.7459 39885TIP3 OH276228 2.833 8.567 3.946 0.1869 0.9050 0.5494 39885TIP3 H176229 2.769 8.495 3.945 -0.2955 1.3203 0.9768 39885TIP3 H276230 2.899 8.541 3.882 -0.4722 0.5252 0.0070 39886TIP3 OH276231 2.050 7.357 4.637 -0.0030 -0.1966 0.4229 39886TIP3 H176232 2.107 7.284 4.663 2.6856 1.9914 1.0848 39886TIP3 H276233 2.007 7.385 4.718 -0.6850 -0.7062 0.2500 39887TIP3 OH276234 2.938 7.948 1.211 0.3057 -0.3400 -0.7596 39887TIP3 H176235 2.871 7.992 1.263 2.1169 0.1735 1.2989 39887TIP3 H276236 2.968 7.876 1.267 0.5730 -1.4094 -2.2013 39888TIP3 OH276237 4.731 4.514 2.117 0.3262 -0.3283 -1.0234 39888TIP3 H176238 4.741 4.527 2.211 -0.2864 2.0035 -1.2175 39888TIP3 H276239 4.746 4.601 2.079 -1.5566 -0.7351 -2.8918 39889TIP3 OH276240 3.133 4.952 3.546 0.6174 -0.0193 0.5100 39889TIP3 H176241 3.103 5.032 3.590 0.9654 -0.5163 1.7195 39889TIP3 H276242 3.227 4.965 3.535 0.7808 -0.4910 1.2601 39890TIP3 OH276243 2.399 6.110 3.433 -0.2127 0.1584 -0.4429 39890TIP3 H176244 2.313 6.117 3.476 -0.5785 -0.0473 -1.1196 39890TIP3 H276245 2.382 6.057 3.355 0.2731 1.1751 -1.2570 39891TIP3 OH276246 2.597 6.185 2.528 -0.2430 -0.3822 -0.0210 39891TIP3 H176247 2.528 6.223 2.473 0.0184 0.2872 0.1090 39891TIP3 H276248 2.614 6.099 2.489 -0.0539 0.0863 -0.9900 39892TIP3 OH276249 11.181 6.590 9.291 -0.3414 0.2059 0.1150 39892TIP3 H176250 11.263 6.544 9.277 0.0833 1.5601 -2.3486 39892TIP3 H276251 11.206 6.674 9.330 -0.3563 1.1011 -1.6877 39893TIP3 OH276252 0.810 7.140 3.581 0.4255 0.6795 -0.4041 39893TIP3 H176253 0.812 7.087 3.661 1.6491 -0.2646 -1.0277 39893TIP3 H276254 0.788 7.228 3.611 2.4172 0.7018 1.1946 39894TIP3 OH276255 2.808 3.995 12.712 0.4511 -0.1388 -0.0747 39894TIP3 H176256 2.789 3.902 12.708 0.3882 -0.1309 0.0330 39894TIP3 H276257 2.873 4.010 12.643 0.3213 -0.2272 -0.2141 39895TIP3 OH276258 10.994 1.355 2.696 -0.8305 -0.0791 -0.3569 39895TIP3 H176259 10.936 1.375 2.769 -0.5232 -0.8135 0.1068 39895TIP3 H276260 11.082 1.376 2.729 -0.8528 1.7453 -1.3042 39896TIP3 OH276261 2.049 5.363 1.913 -0.3690 0.3974 0.0151 39896TIP3 H176262 1.986 5.291 1.921 -0.5645 0.6802 1.1774 39896TIP3 H276263 2.052 5.382 1.819 -2.2807 0.6044 -0.0405 39897TIP3 OH276264 9.270 6.952 0.869 -0.5920 -0.3435 0.1363 39897TIP3 H176265 9.272 7.004 0.789 -1.1829 0.9615 0.9312 39897TIP3 H276266 9.292 7.014 0.939 -2.5283 -0.8458 1.2676 39898TIP3 OH276267 8.577 8.753 11.774 -0.2796 0.1003 -0.8687 39898TIP3 H176268 8.649 8.732 11.714 1.1201 0.8709 0.4611 39898TIP3 H276269 8.543 8.668 11.802 0.7908 -0.3078 -0.7607 39899TIP3 OH276270 7.454 0.281 3.318 -0.3089 0.0471 -0.3268 39899TIP3 H176271 7.387 0.328 3.269 -1.0110 0.2855 0.8037 39899TIP3 H276272 7.415 0.195 3.336 0.8499 -0.9110 -2.1322 39900TIP3 OH276273 8.778 8.997 1.849 0.5854 0.0776 -0.7925 39900TIP3 H176274 8.865 8.994 1.889 0.0334 -1.6040 0.4086 39900TIP3 H276275 8.718 8.975 1.920 -0.6378 -0.8160 -2.0340 39901TIP3 OH276276 6.150 2.706 0.844 -0.0406 0.7529 -0.4283 39901TIP3 H176277 6.070 2.723 0.795 -0.6986 0.1924 0.4212 39901TIP3 H276278 6.192 2.632 0.799 0.0954 1.1482 -0.9650 39902TIP3 OH276279 11.141 5.964 4.688 0.6811 0.5258 0.1239 39902TIP3 H176280 11.144 5.888 4.746 -1.8687 0.2982 0.0648 39902TIP3 H276281 11.057 5.956 4.642 2.3261 0.9322 -3.3104 39903TIP3 OH276282 0.943 6.024 2.714 0.3784 -0.7162 0.3266 39903TIP3 H176283 0.856 6.059 2.732 0.8730 -0.5148 2.6587 39903TIP3 H276284 0.980 6.085 2.650 -0.4312 0.4220 0.8975 39904TIP3 OH276285 5.158 3.441 3.032 0.3002 0.3801 0.2544 39904TIP3 H176286 5.186 3.521 3.075 1.1223 0.3990 -0.3039 39904TIP3 H276287 5.142 3.466 2.941 -0.8660 0.2159 0.3947 39905TIP3 OH276288 1.280 6.782 12.283 -0.0648 -0.2437 0.1559 39905TIP3 H176289 1.334 6.756 12.358 0.4233 -0.6465 -0.3232 39905TIP3 H276290 1.221 6.708 12.269 0.7958 -0.7857 -0.7218 39906TIP3 OH276291 1.002 9.704 1.127 0.4150 0.7398 -0.3172 39906TIP3 H176292 1.068 9.640 1.099 0.6091 0.2468 1.1742 39906TIP3 H276293 1.041 9.788 1.105 2.0983 0.5183 1.5147 39907TIP3 OH276294 6.632 3.445 0.621 0.0607 -0.6672 -0.6006 39907TIP3 H176295 6.643 3.475 0.712 -0.5651 -1.1781 -0.3495 39907TIP3 H276296 6.547 3.481 0.595 -0.8772 -2.4766 -0.1748 39908TIP3 OH276297 5.431 0.582 12.181 -0.1915 -0.4062 -0.4631 39908TIP3 H176298 5.422 0.542 12.095 -0.6407 2.5944 -1.9663 39908TIP3 H276299 5.514 0.629 12.177 -0.6767 0.5677 0.3498 39909TIP3 OH276300 3.371 7.900 1.033 0.1583 -0.3462 0.4312 39909TIP3 H176301 3.378 7.934 0.944 0.0174 2.1366 1.2959 39909TIP3 H276302 3.460 7.906 1.068 0.2940 -1.6722 0.3887 39910TIP3 OH276303 2.832 4.766 3.722 0.7861 0.3789 -0.1311 39910TIP3 H176304 2.795 4.827 3.785 1.7755 0.5336 0.3057 39910TIP3 H276305 2.852 4.820 3.645 -3.6514 -0.2932 -2.1248 39911TIP3 OH276306 6.658 8.943 0.820 0.3679 0.8808 0.2431 39911TIP3 H176307 6.719 9.016 0.805 1.4294 0.2424 1.2752 39911TIP3 H276308 6.712 8.865 0.817 -0.2833 0.3257 1.6662 39912TIP3 OH276309 4.791 6.090 0.245 -0.6555 0.3375 0.7973 39912TIP3 H176310 4.793 6.022 0.312 -1.9841 0.1614 0.6987 39912TIP3 H276311 4.864 6.148 0.267 -0.5957 -0.1418 1.9352 39913TIP3 OH276312 5.978 3.104 3.618 0.2294 -0.7357 0.1778 39913TIP3 H176313 5.895 3.125 3.660 0.0632 1.2902 -0.9953 39913TIP3 H276314 5.954 3.071 3.532 0.6111 0.0354 -0.2380 39914TIP3 OH276315 9.460 4.937 5.138 -0.0893 0.6618 -0.2327 39914TIP3 H176316 9.387 4.904 5.190 -0.0682 -0.2498 -0.7609 39914TIP3 H276317 9.521 4.864 5.133 -0.4282 0.4580 -2.1459 39915TIP3 OH276318 4.245 1.503 12.634 -0.5484 0.0090 0.0720 39915TIP3 H176319 4.174 1.485 12.572 -1.1759 2.9756 -0.2164 39915TIP3 H276320 4.320 1.526 12.580 0.5539 -2.4597 0.3980 39916TIP3 OH276321 3.283 5.523 12.635 -0.2258 0.4774 -0.2346 39916TIP3 H176322 3.257 5.440 12.595 0.0876 0.0381 0.4646 39916TIP3 H276323 3.368 5.543 12.596 -0.6371 0.8615 -0.9635 39917TIP3 OH276324 7.964 7.231 12.827 0.1979 -0.2181 0.0719 39917TIP3 H176325 7.974 7.210 12.734 0.8019 1.1528 -0.1950 39917TIP3 H276326 8.034 7.293 12.845 0.3031 -0.7310 1.5420 39918TIP3 OH276327 1.316 3.369 10.568 0.6338 -0.7277 -0.2340 39918TIP3 H176328 1.384 3.331 10.623 1.7047 0.1060 -0.9428 39918TIP3 H276329 1.314 3.462 10.592 -0.6882 -0.8469 0.2078 39919TIP3 OH276330 0.299 11.440 2.570 0.5479 0.2967 -0.3280 39919TIP3 H176331 0.346 11.368 2.612 -0.0709 0.0436 -0.0621 39919TIP3 H276332 0.341 11.450 2.485 1.8734 0.8597 0.3615 39920TIP3 OH276333 3.198 10.990 1.664 -0.6149 0.6482 -0.7356 39920TIP3 H176334 3.177 11.064 1.608 -1.1393 -0.7783 -2.5512 39920TIP3 H276335 3.292 10.998 1.681 -0.3998 1.0290 -2.0028 39921TIP3 OH276336 2.187 6.150 11.262 0.5191 0.4168 0.1936 39921TIP3 H176337 2.107 6.148 11.210 0.3386 -2.2661 0.4609 39921TIP3 H276338 2.257 6.128 11.201 0.8354 1.0527 0.3171 39922TIP3 OH276339 3.122 9.912 12.812 0.4991 0.0837 0.2527 39922TIP3 H176340 3.029 9.925 12.796 0.5183 -0.4193 -0.2891 39922TIP3 H276341 3.160 10.000 12.803 0.4909 -0.0969 -2.4191 39923TIP3 OH276342 2.344 5.552 3.330 0.4397 -0.0835 0.0997 39923TIP3 H176343 2.373 5.466 3.360 0.2708 -0.3304 -0.4460 39923TIP3 H276344 2.415 5.582 3.273 1.3055 0.8856 1.6278 39924TIP3 OH276345 3.865 4.520 13.037 0.1392 0.0239 -0.1703 39924TIP3 H176346 3.772 4.507 13.056 -0.5470 1.6229 -2.0800 39924TIP3 H276347 3.908 4.513 13.123 -1.9502 0.8492 1.0258 39925TIP3 OH276348 1.993 5.847 12.481 -0.1174 -0.4903 0.2763 39925TIP3 H176349 2.023 5.761 12.452 0.6907 0.0403 -0.5042 39925TIP3 H276350 2.016 5.906 12.409 0.3125 0.5581 1.2532 39926TIP3 OH276351 5.607 4.334 10.698 -0.7258 0.4034 0.1451 39926TIP3 H176352 5.656 4.283 10.633 -0.5296 -0.6803 1.1231 39926TIP3 H276353 5.574 4.409 10.648 -2.0740 -1.2644 -1.6595 39927TIP3 OH276354 8.129 7.465 2.618 0.2356 0.0804 -0.0657 39927TIP3 H176355 8.145 7.434 2.529 -1.3545 -2.5982 0.4784 39927TIP3 H276356 8.213 7.501 2.646 1.2394 -0.5502 -2.0671 39928TIP3 OH276357 7.301 5.443 4.674 0.3153 -0.2321 -0.3001 39928TIP3 H176358 7.237 5.388 4.629 -0.1763 -0.6287 0.8465 39928TIP3 H276359 7.368 5.382 4.705 0.4221 -0.0251 -0.1167 39929TIP3 OH276360 0.770 10.322 12.821 -0.8131 -0.3339 0.5885 39929TIP3 H176361 0.713 10.387 12.781 0.4347 -0.1297 -0.9091 39929TIP3 H276362 0.727 10.238 12.803 -0.5497 -0.2018 -0.7496 39930TIP3 OH276363 0.129 5.847 0.144 0.4424 -1.1960 0.5462 39930TIP3 H176364 0.041 5.874 0.167 -0.0972 -1.8315 -0.6649 39930TIP3 H276365 0.146 5.770 0.199 -0.5994 -2.3473 -0.6725 39931TIP3 OH276366 2.564 9.195 1.012 0.0819 -0.0430 0.0690 39931TIP3 H176367 2.536 9.106 1.031 1.5500 -0.8032 -1.1381 39931TIP3 H276368 2.656 9.187 0.986 0.5936 1.9762 1.0559 39932TIP3 OH276369 8.027 11.010 2.876 -0.3512 -1.0921 -0.4408 39932TIP3 H176370 8.031 11.037 2.785 -1.3842 -1.4097 -0.5845 39932TIP3 H276371 7.942 11.040 2.907 -0.4709 -1.9418 0.1027 39933TIP3 OH276372 4.274 2.743 1.278 0.0950 0.3066 0.5838 39933TIP3 H176373 4.349 2.802 1.288 -0.1707 0.5457 1.1834 39933TIP3 H276374 4.283 2.710 1.188 0.7528 0.5545 0.5451 39934TIP3 OH276375 5.089 3.516 4.326 0.1970 0.0164 0.0671 39934TIP3 H176376 5.030 3.442 4.340 0.4347 -0.5818 -1.7561 39934TIP3 H276377 5.034 3.594 4.339 -0.7840 -0.5240 -0.7005 39935TIP3 OH276378 6.273 6.761 3.460 0.4216 0.0481 0.1185 39935TIP3 H176379 6.355 6.803 3.434 -0.1582 -0.2757 -2.5419 39935TIP3 H276380 6.205 6.820 3.429 -0.3755 -1.7870 -1.8551 39936TIP3 OH276381 6.944 6.954 9.935 -0.1648 1.0018 -0.0654 39936TIP3 H176382 6.863 7.005 9.929 -1.6798 -1.2272 -0.0488 39936TIP3 H276383 6.930 6.897 10.011 0.7765 -0.4749 -0.9670 39937TIP3 OH276384 1.461 9.893 10.930 -0.2467 0.1027 0.0961 39937TIP3 H176385 1.433 9.881 11.021 -1.3468 -0.5557 -0.3095 39937TIP3 H276386 1.452 9.806 10.891 0.9636 0.2012 -0.4639 39938TIP3 OH276387 5.768 8.023 3.679 0.0448 -0.1943 1.0756 39938TIP3 H176388 5.741 8.045 3.590 -0.1381 -1.4293 0.8141 39938TIP3 H276389 5.855 8.063 3.688 1.0603 -1.9100 -0.4479 39939TIP3 OH276390 1.706 7.358 4.757 0.1557 -0.7300 -0.3410 39939TIP3 H176391 1.731 7.319 4.841 0.7249 -0.2301 -0.2724 39939TIP3 H276392 1.612 7.343 4.751 -0.0032 -0.2470 0.6629 39940TIP3 OH276393 7.206 3.520 5.113 0.1658 -0.0994 0.4830 39940TIP3 H176394 7.159 3.492 5.034 2.6164 -1.5589 -0.5776 39940TIP3 H276395 7.244 3.440 5.148 1.2105 0.9014 1.7266 39941TIP3 OH276396 4.157 6.000 0.290 0.4173 0.3180 -0.3216 39941TIP3 H176397 4.161 5.906 0.311 -0.6625 0.7193 1.9523 39941TIP3 H276398 4.197 6.043 0.366 -0.7691 1.7696 -0.4845 39942TIP3 OH276399 2.877 7.236 3.642 0.3217 0.1777 -1.0716 39942TIP3 H176400 2.924 7.279 3.571 -1.3383 0.7787 -1.8494 39942TIP3 H276401 2.840 7.307 3.694 3.2470 -0.1310 1.7770 39943TIP3 OH276402 2.531 5.756 2.742 -0.0956 0.2008 -0.5130 39943TIP3 H176403 2.526 5.673 2.693 -1.5723 -0.8777 1.3721 39943TIP3 H276404 2.443 5.792 2.738 0.8727 2.6800 -2.7683 39944TIP3 OH276405 3.273 4.581 1.331 0.2635 -0.0083 0.2038 39944TIP3 H176406 3.353 4.561 1.282 0.7572 0.9124 0.6257 39944TIP3 H276407 3.294 4.559 1.422 0.0785 0.3481 0.3346 39945TIP3 OH276408 6.846 10.373 13.471 -0.1283 0.0949 -0.3198 39945TIP3 H176409 6.813 10.312 13.405 -0.8202 1.2616 -1.1023 39945TIP3 H276410 6.845 10.323 13.552 1.3537 -1.5852 -1.2692 39946TIP3 OH276411 10.631 0.351 0.533 0.1838 0.1289 -0.7065 39946TIP3 H176412 10.599 0.278 0.586 1.1600 -1.0980 -1.7364 39946TIP3 H276413 10.571 0.423 0.553 1.1245 0.1093 2.9053 39947TIP3 OH276414 3.531 6.339 5.391 -0.1020 -0.4061 -0.0755 39947TIP3 H176415 3.592 6.268 5.372 0.0411 -0.3286 0.0892 39947TIP3 H276416 3.449 6.295 5.411 0.0320 -0.5359 0.1951 39948TIP3 OH276417 9.873 4.333 4.246 -0.7543 -0.1742 -0.3527 39948TIP3 H176418 9.921 4.260 4.285 1.6053 1.0163 -0.8264 39948TIP3 H276419 9.865 4.397 4.316 0.4737 0.5881 -0.8916 39949TIP3 OH276420 2.102 9.770 2.121 0.3539 -0.3069 -0.1529 39949TIP3 H176421 2.070 9.774 2.031 -0.9366 -2.0833 0.1759 39949TIP3 H276422 2.189 9.732 2.114 -0.7676 -2.9834 -0.5048 39950TIP3 OH276423 2.707 6.386 10.640 0.5834 -0.2764 0.5535 39950TIP3 H176424 2.747 6.301 10.621 2.3171 0.4318 0.8817 39950TIP3 H276425 2.692 6.425 10.554 3.6483 0.7720 0.3774 39951TIP3 OH276426 1.266 1.130 0.474 -0.7396 0.3375 -0.4085 39951TIP3 H176427 1.340 1.070 0.484 -2.0890 -1.0787 2.0702 39951TIP3 H276428 1.305 1.211 0.442 1.3637 -1.3522 -2.5076 39952TIP3 OH276429 10.788 0.155 12.477 -0.2379 -0.4449 -0.1447 39952TIP3 H176430 10.748 0.109 12.403 -2.1706 -1.4731 1.4562 39952TIP3 H276431 10.852 0.094 12.513 -1.5095 -1.2327 0.8682 39953TIP3 OH276432 7.625 2.324 3.375 -0.3738 0.1807 0.4763 39953TIP3 H176433 7.547 2.352 3.327 0.2528 0.5272 -0.3718 39953TIP3 H276434 7.603 2.237 3.409 -1.4202 0.6202 0.9686 39954TIP3 OH276435 4.349 8.243 4.966 -0.0277 0.2382 0.1655 39954TIP3 H176436 4.305 8.326 4.983 0.2380 0.1329 1.4499 39954TIP3 H276437 4.305 8.207 4.889 -0.5103 1.3027 -0.0663 39955TIP3 OH276438 7.557 2.410 10.734 0.4563 0.0435 -0.3022 39955TIP3 H176439 7.567 2.472 10.662 0.4709 1.1143 0.6003 39955TIP3 H276440 7.531 2.328 10.692 0.5865 0.6169 -1.5288 39956TIP3 OH276441 11.184 4.277 2.504 0.2925 -0.3173 0.1992 39956TIP3 H176442 11.264 4.252 2.551 -0.1817 -0.2231 1.0706 39956TIP3 H276443 11.153 4.195 2.466 1.6270 -0.1125 -1.4919 39957TIP3 OH276444 3.116 9.036 2.002 -0.0580 0.3317 0.3070 39957TIP3 H176445 3.103 9.096 1.928 -0.1921 0.4120 0.3951 39957TIP3 H276446 3.205 9.054 2.032 -0.1294 0.5488 0.3896 39958TIP3 OH276447 2.828 7.688 1.484 -0.2972 0.1831 0.6978 39958TIP3 H176448 2.879 7.645 1.554 2.2186 2.0149 0.1412 39958TIP3 H276449 2.895 7.725 1.426 -2.2779 -1.0044 -2.5859 39959TIP3 OH276450 6.261 3.363 1.855 0.1561 -0.5921 0.4056 39959TIP3 H176451 6.210 3.428 1.807 -0.9165 -1.2427 0.6323 39959TIP3 H276452 6.219 3.357 1.941 1.0482 -0.6325 0.8558 39960TIP3 OH276453 8.163 7.168 1.300 0.7582 0.0071 -0.4284 39960TIP3 H176454 8.156 7.103 1.230 -2.4809 0.8449 -1.0390 39960TIP3 H276455 8.124 7.126 1.377 -0.2997 0.7694 -0.5224 39961TIP3 OH276456 3.506 6.843 3.561 0.7906 -0.1238 -0.3465 39961TIP3 H176457 3.479 6.766 3.511 1.9017 0.6665 -2.2601 39961TIP3 H276458 3.444 6.847 3.633 0.6301 -2.7333 -0.2404 39962TIP3 OH276459 0.448 3.211 3.093 -0.0084 -0.4385 -0.4666 39962TIP3 H176460 0.512 3.147 3.062 0.2481 -0.3008 -0.2339 39962TIP3 H276461 0.489 3.249 3.171 0.1694 0.5266 -1.0082 39963TIP3 OH276462 8.778 4.619 4.244 0.1524 1.2187 -0.1124 39963TIP3 H176463 8.694 4.626 4.197 -0.5845 0.6342 1.0679 39963TIP3 H276464 8.778 4.695 4.302 -0.1488 0.5391 0.7888 39964TIP3 OH276465 10.615 2.357 1.653 0.9704 0.2202 -0.9619 39964TIP3 H176466 10.612 2.453 1.653 0.9349 0.2350 0.0745 39964TIP3 H276467 10.707 2.336 1.639 0.8058 0.3719 -2.3753 39965TIP3 OH276468 9.846 5.509 4.045 -0.1145 -0.0764 0.6826 39965TIP3 H176469 9.782 5.494 3.976 0.0524 -0.4484 0.6051 39965TIP3 H276470 9.895 5.427 4.051 -1.2105 -0.6521 2.3938 39966TIP3 OH276471 5.419 4.087 3.654 0.8323 -0.1371 0.3424 39966TIP3 H176472 5.467 4.005 3.662 0.3650 -0.2962 1.7937 39966TIP3 H276473 5.478 4.154 3.688 1.0870 0.1017 -0.5332 39967TIP3 OH276474 3.210 0.621 1.199 0.0985 0.3077 -0.5993 39967TIP3 H176475 3.176 0.540 1.236 0.7856 0.3917 0.2658 39967TIP3 H276476 3.147 0.688 1.225 -0.8517 -0.0418 -1.9326 39968TIP3 OH276477 2.610 5.191 12.096 0.0853 0.0826 0.1885 39968TIP3 H176478 2.596 5.219 12.186 -0.0879 -1.5270 0.6908 39968TIP3 H276479 2.526 5.155 12.068 0.1317 0.5802 -0.6319 39969TIP3 OH276480 5.799 6.296 4.346 0.1191 -0.1047 0.4080 39969TIP3 H176481 5.862 6.317 4.414 1.9453 -2.8233 -0.2803 39969TIP3 H276482 5.845 6.314 4.264 -1.1146 0.6764 -0.1482 39970TIP3 OH276483 8.756 2.401 3.790 -0.2335 -0.1520 0.1509 39970TIP3 H176484 8.834 2.396 3.844 -0.3573 -0.1502 0.3331 39970TIP3 H276485 8.684 2.383 3.850 -0.2909 -1.3982 -0.2652 39971TIP3 OH276486 9.102 7.314 1.904 -0.0637 -0.3784 0.1339 39971TIP3 H176487 9.092 7.311 1.809 -2.7475 -2.4131 0.3357 39971TIP3 H276488 9.175 7.255 1.922 0.2948 -0.1844 -0.6525 39972TIP3 OH276489 0.833 8.864 1.005 0.1599 -0.5298 -0.1056 39972TIP3 H176490 0.778 8.810 1.061 -1.7448 -0.4396 -1.7966 39972TIP3 H276491 0.774 8.897 0.937 1.6973 1.9208 -0.3893 39973TIP3 OH276492 11.045 8.306 11.522 0.4722 -0.8646 -0.0643 39973TIP3 H176493 11.085 8.323 11.437 -2.7547 0.2303 -1.5048 39973TIP3 H276494 11.093 8.362 11.583 -0.3061 2.2696 -2.0956 39974TIP3 OH276495 0.380 5.476 3.864 -0.0919 -0.0296 0.1666 39974TIP3 H176496 0.306 5.476 3.803 -0.2719 0.3911 0.3843 39974TIP3 H276497 0.439 5.543 3.830 0.2934 -0.5070 -0.1256 39975TIP3 OH276498 6.845 11.127 12.991 0.1605 -0.3147 -0.8009 39975TIP3 H176499 6.829 11.072 12.914 0.3501 0.1037 -1.1458 39975TIP3 H276500 6.808 11.212 12.967 0.6807 -0.0380 -0.6303 39976TIP3 OH276501 11.218 1.578 11.686 1.0160 -0.3373 0.1057 39976TIP3 H176502 11.294 1.526 11.711 1.6939 -1.5384 -3.7916 39976TIP3 H276503 11.150 1.514 11.667 0.4331 0.4578 -0.5833 39977TIP3 OH276504 2.335 9.742 11.062 -0.5438 -0.1160 -0.2339 39977TIP3 H176505 2.404 9.763 10.998 -0.8714 1.1330 -0.1981 39977TIP3 H276506 2.302 9.656 11.034 -0.0685 0.0032 -1.2121 39978TIP3 OH276507 2.577 10.521 3.939 -0.2492 0.2010 0.1534 39978TIP3 H176508 2.610 10.522 4.029 1.4893 1.3537 -0.4398 39978TIP3 H276509 2.656 10.521 3.885 -1.2310 1.6665 -1.3745 39979TIP3 OH276510 5.717 2.394 1.620 -0.0291 0.6090 -0.3585 39979TIP3 H176511 5.793 2.382 1.563 0.0093 2.8256 -0.8818 39979TIP3 H276512 5.670 2.469 1.582 -1.2564 0.7024 1.2285 39980TIP3 OH276513 3.315 9.919 1.970 -0.2312 -0.5430 0.8833 39980TIP3 H176514 3.242 9.878 1.924 1.3136 -1.5183 -0.8458 39980TIP3 H276515 3.327 10.003 1.926 0.6076 -1.0387 0.1314 39981TIP3 OH276516 2.913 6.439 13.234 -0.5113 -0.2496 -0.5429 39981TIP3 H176517 2.945 6.475 13.317 -0.2301 -2.0651 0.1878 39981TIP3 H276518 2.820 6.462 13.233 -0.1554 1.3277 -0.6102 39982TIP3 OH276519 1.960 7.958 3.209 -0.2979 -0.0439 -0.0724 39982TIP3 H176520 2.001 8.015 3.274 -0.6145 -0.2642 0.3262 39982TIP3 H276521 1.989 7.870 3.233 0.1045 -0.0649 -0.6221 39983TIP3 OH276522 9.723 6.372 4.076 -0.4611 -0.8200 -0.3079 39983TIP3 H176523 9.743 6.425 3.998 -0.5806 -0.7030 -0.2597 39983TIP3 H276524 9.678 6.433 4.135 1.0063 -0.4536 0.5092 39984TIP3 OH276525 0.363 8.886 1.540 -0.2025 -0.2117 -0.2861 39984TIP3 H176526 0.385 8.830 1.466 0.3183 0.2966 -0.5223 39984TIP3 H276527 0.411 8.967 1.524 1.3299 -0.6985 1.4908 39985TIP3 OH276528 2.800 10.666 8.515 -0.3639 0.2371 0.3713 39985TIP3 H176529 2.839 10.708 8.592 0.8563 -0.4328 0.1514 39985TIP3 H276530 2.857 10.591 8.497 -0.1140 0.8420 -1.6788 39986TIP3 OH276531 9.962 10.443 2.659 -0.6737 0.0029 0.1264 39986TIP3 H176532 10.030 10.376 2.652 0.1956 0.9440 -0.8723 39986TIP3 H276533 9.880 10.395 2.645 -0.1495 -0.9984 0.3724 39987TIP3 OH276534 4.251 4.431 3.605 0.2280 -0.5043 0.0084 39987TIP3 H176535 4.173 4.462 3.558 0.4580 -1.4927 -1.0950 39987TIP3 H276536 4.315 4.501 3.594 -0.0273 -0.3238 -0.3646 39988TIP3 OH276537 7.506 11.010 1.014 -0.2769 -0.1321 0.0085 39988TIP3 H176538 7.467 10.982 0.932 -0.8287 0.8709 -0.0918 39988TIP3 H276539 7.433 11.009 1.077 -0.2711 0.8414 0.0451 39989TIP3 OH276540 9.096 7.098 3.482 -0.0761 -0.1422 0.3705 39989TIP3 H176541 9.134 7.103 3.394 -2.6730 3.0877 -0.8020 39989TIP3 H276542 9.157 7.146 3.537 0.1828 0.3497 -0.3279 39990TIP3 OH276543 3.133 0.177 1.894 1.0154 -0.4411 -0.8034 39990TIP3 H176544 3.162 0.138 1.812 0.0021 -0.1639 -1.3073 39990TIP3 H276545 3.153 0.112 1.961 3.3040 -0.0367 -1.0249 39991TIP3 OH276546 0.320 6.763 2.308 0.2966 0.4130 0.1676 39991TIP3 H176547 0.365 6.839 2.271 -1.8141 2.3368 1.2859 39991TIP3 H276548 0.229 6.773 2.281 -0.5604 -0.1969 2.5774 39992TIP3 OH276549 6.494 8.546 4.501 -0.2432 -0.1729 0.1741 39992TIP3 H176550 6.433 8.619 4.489 -0.2190 -0.4214 -1.7221 39992TIP3 H276551 6.562 8.559 4.435 1.4805 -0.2444 1.8393 39993TIP3 OH276552 3.900 2.121 3.394 0.1429 0.2929 -0.1880 39993TIP3 H176553 3.829 2.075 3.439 -0.0116 0.5039 -0.2121 39993TIP3 H276554 3.891 2.095 3.302 0.9216 -0.7279 0.0154 39994TIP3 OH276555 0.544 5.829 4.465 -0.0223 -0.3765 -0.0878 39994TIP3 H176556 0.524 5.848 4.556 2.1582 -0.7832 0.5265 39994TIP3 H276557 0.553 5.914 4.423 0.2837 -0.1812 0.3825 39995TIP3 OH276558 5.457 5.875 2.872 -0.0225 0.2571 0.3040 39995TIP3 H176559 5.452 5.829 2.788 0.5863 1.9102 -0.6813 39995TIP3 H276560 5.521 5.826 2.923 0.4349 -0.1186 -0.6244 39996TIP3 OH276561 1.629 0.944 4.261 -0.6416 0.3103 0.3695 39996TIP3 H176562 1.538 0.917 4.261 -0.1970 -1.2926 0.7798 39996TIP3 H276563 1.672 0.886 4.324 0.4919 1.6750 0.9150 39997TIP3 OH276564 5.670 5.388 1.235 -0.3657 -0.3576 0.1422 39997TIP3 H176565 5.701 5.477 1.255 1.1326 -0.3824 -1.7772 39997TIP3 H276566 5.743 5.347 1.189 -1.2588 -2.4088 0.4413 39998TIP3 OH276567 6.981 9.136 0.045 -0.3928 0.6419 -0.2960 39998TIP3 H176568 6.896 9.095 0.059 -1.2857 1.6273 -2.5312 39998TIP3 H276569 7.012 9.157 0.134 -3.2643 1.8462 0.5342 39999TIP3 OH276570 8.543 6.837 1.985 0.2315 -0.1605 -0.3056 39999TIP3 H176571 8.493 6.904 2.031 -1.7960 -0.6471 -1.6630 39999TIP3 H276572 8.480 6.796 1.926 2.4147 -0.1718 -2.8711 40000TIP3 OH276573 10.302 7.386 9.788 0.0611 -0.1071 -0.4970 40000TIP3 H176574 10.288 7.344 9.873 -0.1521 0.0631 -0.4469 40000TIP3 H276575 10.371 7.335 9.747 0.2485 -0.1197 -0.1705 40001TIP3 OH276576 0.761 8.108 11.728 -0.3810 -0.1617 0.3515 40001TIP3 H176577 0.821 8.082 11.797 1.6208 0.5542 -1.0438 40001TIP3 H276578 0.756 8.204 11.735 0.9777 0.0682 -1.3318 40002TIP3 OH276579 9.016 5.208 4.326 -0.4137 0.4855 0.1070 40002TIP3 H176580 9.083 5.258 4.371 0.1775 -0.1235 -0.0793 40002TIP3 H276581 9.054 5.121 4.315 -0.6359 0.5495 -1.3583 40003TIP3 OH276582 7.475 7.724 3.072 0.0893 0.1413 -1.2519 40003TIP3 H176583 7.541 7.774 3.120 -0.0187 0.1356 -1.0952 40003TIP3 H276584 7.402 7.785 3.061 0.6165 0.5534 -2.5539 40004TIP3 OH276585 8.699 1.773 1.659 0.2204 -0.6153 1.1190 40004TIP3 H176586 8.668 1.684 1.674 1.5353 -1.2500 0.3187 40004TIP3 H276587 8.777 1.762 1.604 0.9625 0.9657 1.7854 40005TIP3 OH276588 3.281 4.738 1.746 0.0950 0.1875 -0.0840 40005TIP3 H176589 3.228 4.816 1.726 0.9080 0.1710 -2.7861 40005TIP3 H276590 3.343 4.732 1.673 0.2745 -2.8140 0.1848 40006TIP3 OH276591 2.825 1.634 0.301 0.5535 0.0121 -0.3783 40006TIP3 H176592 2.823 1.650 0.395 -1.5676 -0.5410 -0.2700 40006TIP3 H276593 2.918 1.631 0.279 1.0938 1.3989 1.4550 40007TIP3 OH276594 4.142 10.832 13.305 -0.3677 0.0767 0.1479 40007TIP3 H176595 4.128 10.912 13.355 -1.1724 -0.7958 1.3650 40007TIP3 H276596 4.078 10.837 13.234 -1.2781 -0.0593 0.9473 40008TIP3 OH276597 5.861 10.392 3.724 -0.1602 -0.3692 -0.5327 40008TIP3 H176598 5.923 10.395 3.651 0.1710 -1.2718 -0.3003 40008TIP3 H276599 5.881 10.310 3.769 0.1450 0.5102 1.0148 40009TIP3 OH276600 3.486 10.003 12.280 -0.1192 -0.4916 -0.2337 40009TIP3 H176601 3.516 10.072 12.339 1.9803 -1.3396 -0.2187 40009TIP3 H276602 3.544 10.009 12.204 0.2008 -2.2857 -0.1692 40010TIP3 OH276603 5.635 3.504 4.921 0.4146 0.8038 0.1542 40010TIP3 H176604 5.552 3.493 4.968 0.5709 1.7614 0.6741 40010TIP3 H276605 5.683 3.570 4.971 0.6401 1.7686 -1.2702 40011TIP3 OH276606 5.764 3.053 2.477 -0.2354 0.2656 -0.2415 40011TIP3 H176607 5.683 3.053 2.529 0.2927 2.6257 0.7254 40011TIP3 H276608 5.834 3.058 2.543 0.5518 0.9955 -1.1074 40012TIP3 OH276609 1.338 10.890 1.865 0.0409 0.2375 0.4436 40012TIP3 H176610 1.382 10.925 1.942 3.7161 -1.5031 -0.6372 40012TIP3 H276611 1.363 10.948 1.794 -0.5305 -0.0572 -0.0096 40013TIP3 OH276612 1.510 5.738 3.742 0.6279 0.3774 -0.2789 40013TIP3 H176613 1.604 5.734 3.759 0.2743 -0.9820 1.6730 40013TIP3 H276614 1.489 5.831 3.749 0.9522 0.3643 5.3296 40014TIP3 OH276615 1.155 2.797 13.025 -0.3005 0.2645 -0.1621 40014TIP3 H176616 1.184 2.775 13.114 -1.0504 0.1455 0.0596 40014TIP3 H276617 1.207 2.740 12.968 0.6693 0.8114 0.1481 40015TIP3 OH276618 2.106 5.051 4.470 0.3452 0.0256 -0.6902 40015TIP3 H176619 2.013 5.072 4.471 0.9300 3.0338 1.1003 40015TIP3 H276620 2.141 5.100 4.395 0.7305 0.2202 -0.3870 40016TIP3 OH276621 4.583 2.020 2.727 -0.5104 -0.0441 0.5333 40016TIP3 H176622 4.576 1.954 2.658 0.6244 0.1767 0.1868 40016TIP3 H276623 4.500 2.014 2.774 -1.6442 0.3042 -1.2968 40017TIP3 OH276624 8.680 0.300 12.936 0.1992 -0.6755 1.2205 40017TIP3 H176625 8.765 0.332 12.906 0.9917 -2.3181 1.6383 40017TIP3 H276626 8.648 0.370 12.994 -1.0040 2.2037 -2.5331 40018TIP3 OH276627 1.617 10.149 2.946 -0.3151 0.6185 0.7409 40018TIP3 H176628 1.583 10.063 2.971 -2.3145 1.3062 0.5345 40018TIP3 H276629 1.594 10.207 3.019 1.1705 0.9884 0.9636 40019TIP3 OH276630 10.135 7.239 1.727 -0.0135 0.2401 0.3293 40019TIP3 H176631 10.171 7.152 1.713 0.2691 0.1084 1.7010 40019TIP3 H276632 10.056 7.242 1.674 0.8773 -0.2314 -1.0757 40020TIP3 OH276633 9.468 5.303 2.256 0.3192 0.2304 0.0947 40020TIP3 H176634 9.526 5.355 2.311 0.5944 1.8263 -1.6037 40020TIP3 H276635 9.527 5.255 2.198 0.0311 1.2036 -1.0588 40021TIP3 OH276636 4.348 11.588 2.017 -0.0118 -0.3016 -0.1370 40021TIP3 H176637 4.261 11.610 2.050 -0.4257 -1.3548 -0.4984 40021TIP3 H276638 4.341 11.498 1.987 1.0244 -0.1760 -0.8207 40022TIP3 OH276639 0.475 10.717 4.986 -0.6446 0.1548 -0.4024 40022TIP3 H176640 0.420 10.642 5.011 -2.1999 0.2289 -3.1569 40022TIP3 H276641 0.518 10.689 4.906 2.2047 0.7459 0.8020 40023TIP3 OH276642 2.736 10.317 9.662 0.6233 0.0626 -0.0604 40023TIP3 H176643 2.699 10.238 9.701 1.2936 -1.3956 -2.2267 40023TIP3 H276644 2.669 10.385 9.676 -1.3960 -1.6541 -0.9198 40024TIP3 OH276645 4.084 7.087 3.922 -0.4421 -0.0694 0.0486 40024TIP3 H176646 4.018 7.031 3.963 2.4905 -4.1090 -0.1470 40024TIP3 H276647 4.144 7.110 3.994 -0.7304 1.5461 -0.1941 40025TIP3 OH276648 3.325 4.751 2.016 -0.2825 -0.0332 0.2877 40025TIP3 H176649 3.385 4.826 2.024 0.3997 -0.5902 0.4727 40025TIP3 H276650 3.323 4.733 1.922 -1.9425 1.3914 -0.0117 40026TIP3 OH276651 8.141 6.583 3.255 -0.0382 -0.2541 0.4003 40026TIP3 H176652 8.099 6.598 3.171 -0.0835 1.2105 0.6606 40026TIP3 H276653 8.096 6.506 3.291 -1.0627 0.0329 -0.2336 40027TIP3 OH276654 2.793 6.795 1.953 0.0952 0.0933 -0.5057 40027TIP3 H176655 2.767 6.845 2.030 0.1388 0.1811 -0.5474 40027TIP3 H276656 2.773 6.704 1.975 1.9658 -0.1423 0.4061 40028TIP3 OH276657 2.735 4.168 3.184 -0.5044 -0.2797 0.5133 40028TIP3 H176658 2.655 4.219 3.167 -0.3709 -0.7371 -1.8131 40028TIP3 H276659 2.805 4.234 3.184 -0.5580 -0.2021 -0.5428 40029TIP3 OH276660 3.454 3.930 4.026 0.1171 0.0657 -0.0980 40029TIP3 H176661 3.520 3.865 4.003 0.2499 -0.4985 1.7667 40029TIP3 H276662 3.381 3.912 3.967 -0.1520 -2.3086 0.8649 40030TIP3 OH276663 4.539 7.279 2.504 -0.1510 0.5341 0.2019 40030TIP3 H176664 4.506 7.192 2.527 0.8198 0.1127 0.0317 40030TIP3 H276665 4.581 7.267 2.419 0.3452 1.0763 0.3628 40031TIP3 OH276666 3.486 10.820 1.487 0.5415 -0.5082 0.1662 40031TIP3 H176667 3.498 10.847 1.578 0.3070 -2.2970 0.7655 40031TIP3 H276668 3.403 10.771 1.487 0.4046 -0.3089 -1.0617 40032TIP3 OH276669 0.414 10.129 3.748 0.2967 -0.7106 0.1837 40032TIP3 H176670 0.368 10.075 3.685 1.5788 0.4682 -1.8547 40032TIP3 H276671 0.344 10.164 3.805 -0.6497 -3.5536 0.9278 40033TIP3 OH276672 6.663 8.365 0.301 0.3398 -0.3056 -0.5724 40033TIP3 H176673 6.601 8.428 0.338 1.4786 0.4749 0.0682 40033TIP3 H276674 6.611 8.315 0.238 -0.6865 1.0614 -0.8663 40034TIP3 OH276675 4.815 7.498 13.533 0.0915 -0.3759 -0.6944 40034TIP3 H176676 4.880 7.510 13.602 1.4776 1.3563 -2.1931 40034TIP3 H276677 4.731 7.518 13.576 0.6722 -1.1884 0.9024 40035TIP3 OH276678 9.353 2.427 2.174 0.6122 -0.0643 0.0472 40035TIP3 H176679 9.369 2.351 2.118 -0.1303 -0.4453 0.3322 40035TIP3 H276680 9.304 2.487 2.119 -2.0030 -1.3111 0.8321 40036TIP3 OH276681 3.949 11.573 12.592 0.8477 0.7349 -0.6395 40036TIP3 H176682 3.986 11.657 12.563 -1.0725 1.2534 -1.7678 40036TIP3 H276683 3.931 11.526 12.511 -0.0497 0.1268 -0.1072 40037TIP3 OH276684 10.786 7.536 12.751 -0.2401 -0.6097 -0.0932 40037TIP3 H176685 10.692 7.548 12.741 -0.0669 0.5525 -0.4219 40037TIP3 H276686 10.813 7.606 12.810 0.0589 -2.3858 2.0437 40038TIP3 OH276687 9.087 8.115 1.588 0.4525 -0.6376 0.5605 40038TIP3 H176688 9.105 8.066 1.668 -0.3271 -1.3433 0.3113 40038TIP3 H276689 9.095 8.207 1.614 -0.7059 -0.8269 1.6767 40039TIP3 OH276690 0.707 4.821 3.768 -0.0665 0.3335 0.4565 40039TIP3 H176691 0.722 4.795 3.676 1.7959 0.7774 0.5852 40039TIP3 H276692 0.706 4.916 3.766 -0.5376 0.3371 0.8352 40040TIP3 OH276693 11.288 6.416 4.194 -0.2112 0.2376 0.2671 40040TIP3 H176694 11.367 6.363 4.207 0.2846 0.8343 -0.2639 40040TIP3 H276695 11.250 6.424 4.281 0.0244 -0.4969 0.4460 40041TIP3 OH276696 0.056 6.802 4.134 -0.0683 0.0163 -0.0189 40041TIP3 H176697 0.027 6.714 4.112 0.5915 -0.7084 1.8223 40041TIP3 H276698 0.125 6.789 4.199 1.3744 1.8268 -1.0785 40042TIP3 OH276699 7.230 1.569 3.605 -0.4408 0.8318 -0.2899 40042TIP3 H176700 7.154 1.511 3.602 -0.3833 0.6513 1.1265 40042TIP3 H276701 7.274 1.547 3.687 2.6487 -0.9161 -2.2536 40043TIP3 OH276702 7.284 2.540 11.405 0.1782 0.6365 0.3116 40043TIP3 H176703 7.250 2.482 11.474 -0.2717 2.1861 1.4551 40043TIP3 H276704 7.323 2.613 11.453 -1.1232 2.3116 -1.0484 40044TIP3 OH276705 3.799 10.299 3.134 -0.1546 -0.2597 -0.0063 40044TIP3 H176706 3.801 10.204 3.124 1.7853 -0.1741 -0.9653 40044TIP3 H276707 3.706 10.321 3.137 -0.6774 -2.0391 -1.3275 40045TIP3 OH276708 4.753 5.731 5.187 -0.4496 -0.6266 -0.6066 40045TIP3 H176709 4.816 5.663 5.165 0.9427 0.1008 0.8817 40045TIP3 H276710 4.671 5.702 5.148 0.7148 -1.7925 -2.3018 40046TIP3 OH276711 3.968 8.398 2.518 -0.3348 0.2039 0.3889 40046TIP3 H176712 3.889 8.344 2.524 0.3074 -0.7467 0.4508 40046TIP3 H276713 4.029 8.346 2.466 0.0275 1.2217 -0.2402 40047TIP3 OH276714 8.299 6.795 1.830 0.4095 -0.1649 -0.2281 40047TIP3 H176715 8.218 6.816 1.877 -0.7841 -2.0767 -1.2908 40047TIP3 H276716 8.269 6.751 1.751 2.5502 -2.2678 0.0487 40048TIP3 OH276717 0.230 2.315 0.077 0.3442 -0.1383 0.4113 40048TIP3 H176718 0.325 2.326 0.081 0.4052 -0.5050 -0.0006 40048TIP3 H276719 0.200 2.338 0.165 0.4885 3.0319 -0.2453 40049TIP3 OH276720 10.370 1.731 1.942 0.5388 -0.1589 -0.0811 40049TIP3 H176721 10.357 1.699 1.853 2.2292 1.9476 -1.1819 40049TIP3 H276722 10.305 1.801 1.952 0.8367 0.1014 0.0544 40050TIP3 OH276723 9.102 6.744 1.502 -0.5430 0.3910 -0.0218 40050TIP3 H176724 9.135 6.674 1.445 -1.5572 -0.4482 0.3764 40050TIP3 H276725 9.107 6.707 1.591 -1.0333 0.8373 0.1992 40051TIP3 OH276726 0.732 5.688 3.631 0.4894 0.0485 -0.1664 40051TIP3 H176727 0.715 5.632 3.555 -0.4300 0.5528 -0.3490 40051TIP3 H276728 0.651 5.683 3.683 0.4757 1.0229 -0.0780 40052TIP3 OH276729 1.632 6.430 1.952 0.3492 0.5154 -0.2315 40052TIP3 H176730 1.646 6.358 1.890 -1.3488 0.0118 -0.0874 40052TIP3 H276731 1.654 6.509 1.903 -0.7156 0.1074 -1.4323 40053TIP3 OH276732 5.298 7.035 5.160 0.5209 0.4341 0.2035 40053TIP3 H176733 5.221 6.993 5.121 -1.4932 1.0600 3.1357 40053TIP3 H276734 5.368 6.971 5.151 -0.9798 -1.1958 -0.4488 40054TIP3 OH276735 2.334 11.113 11.758 -0.3140 -0.1393 -0.6605 40054TIP3 H176736 2.364 11.154 11.839 1.8744 0.3498 -1.6445 40054TIP3 H276737 2.241 11.131 11.755 -0.1661 1.1204 1.0180 40055TIP3 OH276738 0.034 0.201 11.860 -0.1901 0.5318 -0.4735 40055TIP3 H176739 0.065 0.154 11.782 1.4732 0.9943 -0.1382 40055TIP3 H276740 -0.055 0.228 11.838 -0.1433 -0.2851 -1.7847 40056TIP3 OH276741 1.938 0.987 1.118 -0.4346 0.0459 0.3197 40056TIP3 H176742 1.893 0.902 1.118 0.4143 -0.4202 -0.0946 40056TIP3 H276743 1.879 1.045 1.069 -0.0696 -0.8591 -1.2760 40057TIP3 OH276744 2.006 10.732 13.335 0.1054 0.0495 -0.1275 40057TIP3 H176745 2.031 10.783 13.258 1.4961 0.0750 0.3157 40057TIP3 H276746 1.954 10.792 13.388 -1.8255 -0.2925 -1.5128 40058TIP3 OH276747 1.001 8.005 2.664 0.3145 0.1291 -0.3718 40058TIP3 H176748 1.083 7.960 2.681 0.8582 0.7647 -1.2378 40058TIP3 H276749 1.010 8.089 2.709 -0.1616 -0.0784 0.1286 40059TIP3 OH276750 10.083 10.942 2.697 -0.1318 -0.2614 -0.1013 40059TIP3 H176751 10.145 10.945 2.624 0.0236 0.9006 0.0598 40059TIP3 H276752 10.019 10.874 2.671 0.0167 0.0044 -1.2334 40060TIP3 OH276753 6.761 11.077 9.050 0.2753 0.1835 -0.4912 40060TIP3 H176754 6.763 11.079 8.954 -1.3304 0.9058 -0.5319 40060TIP3 H276755 6.809 10.997 9.073 1.0203 0.1925 -1.8653 40061TIP3 OH276756 5.883 3.799 1.806 -0.1802 -0.8674 -0.5882 40061TIP3 H176757 5.948 3.801 1.735 0.7672 -0.6122 0.2613 40061TIP3 H276758 5.918 3.859 1.872 -1.4136 -0.5421 -0.2061 40062TIP3 OH276759 4.525 4.675 4.750 0.0797 -0.1913 -0.1223 40062TIP3 H176760 4.495 4.757 4.791 -1.3114 -0.2589 -0.9563 40062TIP3 H276761 4.529 4.613 4.823 -2.1837 -0.2617 0.0078 40063TIP3 OH276762 4.650 9.051 3.279 -0.5198 -0.3172 0.0917 40063TIP3 H176763 4.677 9.031 3.189 -0.9864 0.2951 -0.1854 40063TIP3 H276764 4.625 8.966 3.316 -1.3990 -0.4221 -0.7153 40064TIP3 OH276765 3.307 6.256 4.345 0.3163 -0.0087 0.6252 40064TIP3 H176766 3.342 6.329 4.396 0.3244 2.0131 -2.0373 40064TIP3 H276767 3.378 6.232 4.285 -0.5991 -0.3625 -0.3566 40065TIP3 OH276768 6.310 10.459 3.421 -0.1483 0.2575 -0.4149 40065TIP3 H176769 6.230 10.455 3.368 -1.1486 -2.0469 1.1446 40065TIP3 H276770 6.376 10.493 3.361 -1.8105 0.2718 -2.3551 40066TIP3 OH276771 9.844 10.127 11.143 0.4275 0.4049 -0.2932 40066TIP3 H176772 9.834 10.183 11.066 0.7834 2.1715 0.9003 40066TIP3 H276773 9.862 10.187 11.215 -2.0899 -0.9708 1.6554 40067TIP3 OH276774 5.687 5.739 3.652 -0.5198 0.4195 -0.3097 40067TIP3 H176775 5.772 5.769 3.684 0.1623 -0.1498 -1.5267 40067TIP3 H276776 5.667 5.662 3.706 0.0275 0.1886 -0.4370 40068TIP3 OH276777 9.056 8.416 3.106 0.1479 0.1623 0.1473 40068TIP3 H176778 8.987 8.358 3.075 1.1687 -1.4488 0.7288 40068TIP3 H276779 9.063 8.484 3.039 -0.9262 -0.5251 -0.6914 40069TIP3 OH276780 0.813 6.013 3.545 0.4606 0.6053 0.0479 40069TIP3 H176781 0.878 5.968 3.491 0.6046 1.0254 -0.1271 40069TIP3 H276782 0.771 5.942 3.595 0.1329 0.1766 -0.8093 40070TIP3 OH276783 4.090 10.581 1.883 0.5274 -0.6203 0.3312 40070TIP3 H176784 4.101 10.675 1.874 1.1675 -0.6097 1.1579 40070TIP3 H276785 4.156 10.544 1.824 1.2890 -0.5437 1.1195 40071TIP3 OH276786 5.982 7.967 4.662 -0.7759 0.2418 0.6075 40071TIP3 H176787 5.928 7.918 4.725 -0.2588 0.3750 1.1675 40071TIP3 H276788 6.028 8.032 4.716 1.4308 -1.1068 0.4887 40072TIP3 OH276789 4.481 6.107 4.781 0.9161 -0.1059 0.2032 40072TIP3 H176790 4.432 6.185 4.806 0.9672 0.2673 -0.8333 40072TIP3 H276791 4.502 6.119 4.688 -0.9805 -2.3222 -0.6212 40073TIP3 OH276792 8.719 11.290 4.001 0.2568 0.0005 0.0932 40073TIP3 H176793 8.668 11.215 4.030 -1.4293 0.3890 -1.6517 40073TIP3 H276794 8.797 11.253 3.960 0.4996 -0.6819 1.1428 40074TIP3 OH276795 0.621 11.442 3.033 0.7049 0.5786 -0.4071 40074TIP3 H176796 0.624 11.491 3.115 -4.8769 0.3726 0.2902 40074TIP3 H276797 0.610 11.509 2.965 -1.3962 0.6582 -0.0675 40075TIP3 OH276798 3.505 10.007 2.731 -0.5653 0.0927 0.0509 40075TIP3 H176799 3.552 9.928 2.702 0.4410 0.2485 1.1798 40075TIP3 H276800 3.571 10.076 2.731 -0.8319 0.3818 1.4081 40076TIP3 OH276801 8.958 7.191 3.148 0.1140 -0.2086 0.1791 40076TIP3 H176802 8.938 7.115 3.092 1.0506 -0.6074 0.3699 40076TIP3 H276803 9.053 7.194 3.151 0.0797 0.2404 1.1724 40077TIP3 OH276804 1.553 11.104 3.316 -0.3202 0.5694 -0.6235 40077TIP3 H176805 1.618 11.038 3.341 -1.3063 -0.8117 -1.5498 40077TIP3 H276806 1.575 11.180 3.369 2.5394 0.4509 -1.4938 40078TIP3 OH276807 9.399 10.742 9.714 0.0988 0.1293 0.3469 40078TIP3 H176808 9.440 10.661 9.683 1.5817 0.0631 2.2179 40078TIP3 H276809 9.361 10.718 9.798 -2.6759 0.5663 -0.7028 40079TIP3 OH276810 9.883 1.388 11.916 -0.6464 -0.0777 0.1857 40079TIP3 H176811 9.796 1.407 11.951 -0.5523 2.4157 -0.7249 40079TIP3 H276812 9.931 1.470 11.924 0.5195 -0.4008 -2.3842 40080TIP3 OH276813 3.072 4.896 0.533 -0.7495 0.2352 0.4993 40080TIP3 H176814 2.978 4.893 0.552 -0.8586 1.2349 0.2065 40080TIP3 H276815 3.098 4.985 0.558 -0.2818 0.5784 -1.1044 40081TIP3 OH276816 2.002 9.147 10.815 0.6393 -0.3432 -0.3375 40081TIP3 H176817 2.029 9.219 10.757 -0.5757 0.1448 -0.3314 40081TIP3 H276818 1.987 9.189 10.900 -1.2729 -0.3430 -0.6339 40082TIP3 OH276819 3.638 4.016 12.865 -0.1109 -0.0302 -0.1368 40082TIP3 H176820 3.599 4.097 12.832 1.3875 0.3477 -1.0755 40082TIP3 H276821 3.565 3.955 12.871 -1.3536 1.4522 0.9119 40083TIP3 OH276822 7.294 7.433 4.744 0.0097 -0.1731 0.1726 40083TIP3 H176823 7.303 7.400 4.833 -0.1248 -0.1265 0.2030 40083TIP3 H276824 7.200 7.441 4.731 0.0525 0.5195 0.2809 40084TIP3 OH276825 5.863 0.554 3.880 -0.2752 -0.4719 -0.1344 40084TIP3 H176826 5.777 0.568 3.839 0.1875 -0.8902 -1.3116 40084TIP3 H276827 5.925 0.587 3.815 0.4441 0.3627 0.9495 40085TIP3 OH276828 9.676 8.613 1.134 -0.0727 -0.6148 -0.0777 40085TIP3 H176829 9.680 8.559 1.056 -0.3997 -0.4777 -0.1925 40085TIP3 H276830 9.655 8.552 1.205 0.8897 -0.8489 0.0276 40086TIP3 OH276831 1.305 11.495 4.939 -0.1316 0.3220 0.5365 40086TIP3 H176832 1.363 11.558 4.895 0.6264 0.3343 1.5071 40086TIP3 H276833 1.271 11.543 5.015 -0.9805 0.1264 0.2884 40087TIP3 OH276834 5.817 4.682 2.674 0.2571 0.1322 -0.7394 40087TIP3 H176835 5.869 4.608 2.644 -0.4141 -0.2722 -0.9309 40087TIP3 H276836 5.811 4.740 2.598 0.1811 0.0355 -0.8079 40088TIP3 OH276837 10.939 2.191 3.845 -0.3069 -0.0025 -0.1468 40088TIP3 H176838 10.854 2.164 3.812 -0.1368 -1.2558 0.4051 40088TIP3 H276839 10.974 2.114 3.890 2.1546 -0.3043 -2.3014 40089TIP3 OH276840 10.510 7.778 11.134 -0.1466 -0.3347 -0.2300 40089TIP3 H176841 10.490 7.765 11.041 0.9076 -0.1580 -0.5002 40089TIP3 H276842 10.603 7.801 11.135 0.0494 -1.1087 0.9479 40090TIP3 OH276843 4.984 7.737 0.506 0.5371 0.4056 0.1816 40090TIP3 H176844 5.059 7.796 0.491 -0.2476 1.5490 0.5672 40090TIP3 H276845 4.967 7.744 0.600 1.3264 -1.5963 0.5175 40091TIP3 OH276846 7.545 6.084 11.661 0.5154 0.3192 0.2751 40091TIP3 H176847 7.538 6.101 11.755 0.1846 -1.0059 0.5121 40091TIP3 H276848 7.638 6.088 11.642 0.6294 0.0406 0.7712 40092TIP3 OH276849 0.701 3.606 0.323 0.0222 -0.1858 0.5927 40092TIP3 H176850 0.664 3.693 0.312 1.4230 0.4775 0.9004 40092TIP3 H276851 0.723 3.600 0.416 -0.0963 -0.8900 0.5860 40093TIP3 OH276852 0.283 8.388 4.025 0.4661 -0.4174 0.0940 40093TIP3 H176853 0.294 8.318 4.090 1.3809 -0.5861 -0.2256 40093TIP3 H276854 0.349 8.453 4.048 1.3156 -0.8232 -1.0988 40094TIP3 OH276855 7.590 8.566 0.807 -1.2269 -0.0040 0.4158 40094TIP3 H176856 7.600 8.541 0.716 -1.1602 0.9748 0.1487 40094TIP3 H276857 7.552 8.654 0.804 -0.8316 0.2077 1.3240 40095TIP3 OH276858 4.292 6.557 2.494 0.4101 0.6645 -0.4459 40095TIP3 H176859 4.255 6.470 2.511 0.7981 0.5873 0.0674 40095TIP3 H276860 4.279 6.604 2.576 -0.1237 1.2173 -0.8457 40096TIP3 OH276861 4.023 6.479 2.962 -0.9235 0.2874 -0.4330 40096TIP3 H176862 4.019 6.424 3.041 -1.8584 0.4819 -0.3362 40096TIP3 H276863 3.996 6.566 2.993 -2.0758 0.1899 -1.1140 40097TIP3 OH276864 4.194 5.141 3.807 0.3156 -1.2918 -0.4264 40097TIP3 H176865 4.216 5.210 3.869 0.4623 -1.7924 0.0921 40097TIP3 H276866 4.120 5.176 3.757 -0.2056 -1.1004 0.4477 40098TIP3 OH276867 9.774 4.730 3.599 -0.2844 0.7852 0.3913 40098TIP3 H176868 9.723 4.664 3.552 0.1210 -1.0524 2.3527 40098TIP3 H276869 9.713 4.801 3.616 -1.0086 0.5138 -0.9498 40099TIP3 OH276870 7.803 2.903 1.254 0.1082 0.4731 0.8529 40099TIP3 H176871 7.792 2.824 1.200 -0.5024 0.7447 0.5685 40099TIP3 H276872 7.726 2.904 1.310 0.0072 0.9743 0.7096 40100TIP3 OH276873 4.810 2.723 3.117 0.4437 -0.0767 0.0892 40100TIP3 H176874 4.896 2.730 3.075 0.9780 1.4387 1.3225 40100TIP3 H276875 4.830 2.708 3.210 -0.6008 0.5777 0.4395 40101TIP3 OH276876 7.908 8.883 2.946 0.6058 -1.0500 0.1767 40101TIP3 H176877 7.818 8.865 2.972 -0.4617 1.1495 -1.6623 40101TIP3 H276878 7.911 8.861 2.852 2.1691 -1.6231 0.3243 40102TIP3 OH276879 10.400 4.321 3.961 0.0919 0.0533 -0.2187 40102TIP3 H176880 10.482 4.272 3.970 0.7822 0.6843 -2.3897 40102TIP3 H276881 10.367 4.296 3.874 -0.4132 2.1049 -0.6633 40103TIP3 OH276882 4.391 6.647 2.972 0.0152 -0.2409 0.5764 40103TIP3 H176883 4.358 6.561 2.943 -1.0703 0.4977 -0.4831 40103TIP3 H276884 4.483 6.631 2.994 0.4021 -1.2790 -1.5310 40104TIP3 OH276885 3.784 5.391 13.621 -0.2957 -0.1299 -0.2975 40104TIP3 H176886 3.853 5.453 13.596 0.3476 -0.4661 0.5935 40104TIP3 H276887 3.826 5.305 13.615 -0.7872 -0.3812 -0.2107 40105TIP3 OH276888 4.687 11.206 3.471 0.7957 -0.2623 -0.2785 40105TIP3 H176889 4.689 11.240 3.381 1.6042 -0.7644 -0.4595 40105TIP3 H276890 4.739 11.269 3.521 -0.2561 0.4181 -0.0004 40106TIP3 OH276891 7.476 5.869 3.100 0.5011 -0.0407 0.1007 40106TIP3 H176892 7.567 5.842 3.112 0.3511 -1.6010 -1.8381 40106TIP3 H276893 7.429 5.826 3.172 1.3422 1.6151 1.7556 40107TIP3 OH276894 8.991 7.301 0.988 -0.3936 -0.7862 0.2011 40107TIP3 H176895 9.037 7.288 0.905 0.8028 -0.1937 0.7556 40107TIP3 H276896 8.994 7.216 1.031 0.6588 -0.6341 0.4550 40108TIP3 OH276897 9.593 3.179 4.382 -0.1569 -0.1330 0.0443 40108TIP3 H176898 9.553 3.251 4.430 -0.7815 -1.5943 1.7996 40108TIP3 H276899 9.580 3.102 4.437 1.0849 -1.4957 -1.4485 40109TIP3 OH276900 3.394 3.518 4.109 -0.7221 -0.0944 -0.2167 40109TIP3 H176901 3.485 3.503 4.081 -1.0748 1.0365 -2.2109 40109TIP3 H276902 3.399 3.526 4.204 0.9238 -2.1802 -0.0391 40110TIP3 OH276903 4.489 2.631 4.871 0.7197 0.0802 0.5659 40110TIP3 H176904 4.468 2.644 4.963 -1.4015 -1.5347 0.3761 40110TIP3 H276905 4.415 2.670 4.824 0.5105 -1.3115 -0.3257 40111TIP3 OH276906 1.393 8.862 3.218 0.1201 0.5943 0.0055 40111TIP3 H176907 1.389 8.797 3.149 -1.9259 0.4616 0.2087 40111TIP3 H276908 1.487 8.873 3.235 0.5982 -0.4024 -1.7802 40112TIP3 OH276909 9.187 7.167 1.250 -0.3051 0.3975 0.3636 40112TIP3 H176910 9.195 7.119 1.332 0.6165 0.2101 0.1809 40112TIP3 H276911 9.095 7.159 1.225 -0.7471 1.0223 1.7077 40113TIP3 OH276912 2.586 8.083 12.476 0.9646 0.5065 -0.0340 40113TIP3 H176913 2.549 8.138 12.546 -0.6201 -1.2886 0.6241 40113TIP3 H276914 2.631 8.013 12.522 -0.1619 -0.7411 -0.7763 40114TIP3 OH276915 4.915 5.123 1.233 -0.0828 0.5922 0.0550 40114TIP3 H176916 4.969 5.112 1.155 -1.4958 1.4912 -1.1124 40114TIP3 H276917 4.827 5.139 1.199 -0.7904 0.7453 1.8507 40115TIP3 OH276918 7.505 7.524 0.620 -0.6616 0.3962 -0.3905 40115TIP3 H176919 7.495 7.435 0.653 1.1984 -0.0129 -0.8444 40115TIP3 H276920 7.438 7.574 0.666 -0.9169 -0.9756 0.8014 40116TIP3 OH276921 11.523 5.527 4.273 -0.6501 -0.1701 -0.3240 40116TIP3 H176922 11.603 5.550 4.320 -0.4557 -0.0814 -0.6920 40116TIP3 H276923 11.553 5.503 4.185 -1.0435 0.0273 -0.5153 40117TIP3 OH276924 3.936 9.668 2.074 -0.2532 -0.4673 -0.0319 40117TIP3 H176925 4.029 9.643 2.070 0.2302 1.3896 -1.3791 40117TIP3 H276926 3.937 9.758 2.107 -1.4339 0.1804 -1.6528 40118TIP3 OH276927 6.116 1.228 11.495 0.7135 -0.2638 0.0693 40118TIP3 H176928 6.202 1.230 11.453 1.5960 1.8354 1.8074 40118TIP3 H276929 6.135 1.215 11.588 -0.9182 -0.5896 0.3963 40119TIP3 OH276930 4.062 8.557 1.470 0.2651 -0.4888 0.2024 40119TIP3 H176931 4.095 8.479 1.514 -0.5537 0.8653 3.5331 40119TIP3 H276932 4.138 8.613 1.460 0.3127 -0.4220 0.8718 40120TIP3 OH276933 1.224 0.163 10.920 0.5438 0.2475 -0.4331 40120TIP3 H176934 1.303 0.170 10.867 0.4650 -0.6463 -0.6817 40120TIP3 H276935 1.175 0.090 10.881 -0.2959 0.6413 -0.1469 40121TIP3 OH276936 0.921 10.718 -0.003 0.1238 0.6981 0.3019 40121TIP3 H176937 0.929 10.772 0.075 5.2340 -0.8043 1.1622 40121TIP3 H276938 0.912 10.629 0.030 -1.0250 0.2904 -0.9853 40122TIP3 OH276939 8.232 1.154 13.218 -0.1515 -0.3867 -0.3154 40122TIP3 H176940 8.238 1.241 13.177 1.3055 -0.8824 -1.2283 40122TIP3 H276941 8.208 1.172 13.308 -1.4829 0.8686 -0.8866 40123TIP3 OH276942 8.751 6.090 3.506 0.0403 0.1571 -0.7720 40123TIP3 H176943 8.707 6.175 3.508 0.1552 0.2251 -1.0567 40123TIP3 H276944 8.794 6.088 3.421 0.7605 0.1836 -0.4184 40124TIP3 OH276945 2.304 5.266 11.721 -0.4025 -0.2923 0.2309 40124TIP3 H176946 2.310 5.351 11.765 -2.4077 0.6790 -1.2473 40124TIP3 H276947 2.370 5.270 11.652 -1.8623 0.9219 -1.1346 40125TIP3 OH276948 3.524 3.005 12.798 0.5402 0.2626 0.0137 40125TIP3 H176949 3.447 2.954 12.825 1.0504 -0.4347 0.1675 40125TIP3 H276950 3.576 2.944 12.746 2.0496 0.0431 1.6947 40126TIP3 OH276951 1.511 0.787 3.776 -0.0441 0.0426 0.2917 40126TIP3 H176952 1.566 0.815 3.702 -2.5150 1.2116 -1.2318 40126TIP3 H276953 1.517 0.860 3.838 -0.0889 0.3064 -0.0084 40127TIP3 OH276954 4.920 5.552 5.058 0.5640 0.6066 -0.5795 40127TIP3 H176955 4.997 5.583 5.012 0.1763 1.5355 -0.6304 40127TIP3 H276956 4.945 5.466 5.092 1.5494 0.8137 -0.7494 40128TIP3 OH276957 2.346 4.689 4.735 0.3683 -0.2466 -0.4374 40128TIP3 H176958 2.321 4.597 4.738 -1.5494 0.1706 -1.6399 40128TIP3 H276959 2.266 4.735 4.710 1.0653 1.8652 0.9307 40129TIP3 OH276960 1.865 10.629 2.791 -0.1071 0.2521 -0.2713 40129TIP3 H176961 1.804 10.702 2.800 -0.0645 0.3098 -0.4363 40129TIP3 H276962 1.889 10.629 2.698 -0.0197 0.0984 -0.2502 40130TIP3 OH276963 8.268 11.588 12.802 -0.0565 -0.0363 0.0460 40130TIP3 H176964 8.342 11.625 12.850 0.3771 -0.9118 0.0622 40130TIP3 H276965 8.232 11.522 12.861 1.1527 -1.8981 -1.2321 40131TIP3 OH276966 11.054 3.055 12.661 0.2600 0.3142 -0.4798 40131TIP3 H176967 11.043 3.074 12.568 -1.5799 -0.9623 -0.5802 40131TIP3 H276968 10.969 3.075 12.700 0.2805 -1.3450 0.5142 40132TIP3 OH276969 6.447 2.596 3.222 -0.2144 -0.6669 0.1751 40132TIP3 H176970 6.492 2.674 3.189 -1.5880 0.4473 0.8537 40132TIP3 H276971 6.477 2.587 3.312 0.8524 -1.6498 -0.2589 40133TIP3 OH276972 10.979 8.495 1.500 -0.1098 -0.3156 -0.7980 40133TIP3 H176973 11.074 8.494 1.482 0.3168 -1.5926 1.1742 40133TIP3 H276974 10.940 8.461 1.420 0.8905 1.9345 -2.3587 40134TIP3 OH276975 1.558 4.632 9.190 0.2529 0.0253 -0.3626 40134TIP3 H176976 1.491 4.610 9.255 -3.0395 2.6872 -2.5046 40134TIP3 H276977 1.577 4.724 9.205 1.7967 -0.1317 -1.2007 40135TIP3 OH276978 2.183 3.718 2.827 -0.0228 0.1318 -0.4694 40135TIP3 H176979 2.278 3.720 2.834 -0.0969 -1.2980 1.9104 40135TIP3 H276980 2.153 3.789 2.884 -0.4334 0.5103 -1.1265 40136TIP3 OH276981 1.056 7.257 3.120 0.2463 -0.0891 -0.3043 40136TIP3 H176982 1.001 7.208 3.059 1.1874 -0.5628 -0.7857 40136TIP3 H276983 1.126 7.294 3.066 0.0718 1.0351 0.1985 40137TIP3 OH276984 8.186 1.812 5.551 -0.5000 0.0099 0.4115 40137TIP3 H176985 8.158 1.903 5.562 0.5241 0.1277 2.3524 40137TIP3 H276986 8.112 1.770 5.506 -0.4642 2.0457 -1.8011 40138TIP3 OH276987 0.194 9.793 1.689 0.3278 0.0268 -0.0213 40138TIP3 H176988 0.197 9.700 1.664 -0.7058 -0.0337 0.0410 40138TIP3 H276989 0.103 9.818 1.677 0.3894 0.7646 0.9386 40139TIP3 OH276990 3.599 3.736 3.443 -0.6872 -0.5096 -0.1606 40139TIP3 H176991 3.545 3.790 3.386 0.2762 2.0614 1.2160 40139TIP3 H276992 3.541 3.711 3.515 -0.8084 -0.2459 -0.1671 40140TIP3 OH276993 6.836 0.014 1.929 0.1327 -0.2781 -0.0302 40140TIP3 H176994 6.850 0.085 1.867 -0.8528 0.0983 0.1700 40140TIP3 H276995 6.873 -0.063 1.886 2.4492 0.5643 0.3124 40141TIP3 OH276996 9.904 11.201 3.418 0.2328 -0.3252 -0.4759 40141TIP3 H176997 9.826 11.156 3.450 -0.0358 -0.3239 -1.1284 40141TIP3 H276998 9.953 11.224 3.498 -1.6893 2.0077 0.1402 40142TIP3 OH276999 3.603 4.359 2.441 -0.3876 -0.4629 0.3062 40142TIP3 H177000 3.585 4.366 2.347 0.4876 -0.2910 0.1516 40142TIP3 H277001 3.697 4.346 2.448 -0.3801 -0.0480 1.1892 40143TIP3 OH277002 0.053 6.899 2.863 -0.4110 -0.0132 -0.1431 40143TIP3 H177003 0.087 6.833 2.803 1.1478 1.0660 -0.4923 40143TIP3 H277004 -0.040 6.877 2.872 0.1093 -2.3943 -0.0172 40144TIP3 OH277005 5.277 5.186 3.023 -0.8567 -0.1225 0.0121 40144TIP3 H177006 5.337 5.233 3.080 -0.2741 -1.1943 0.3113 40144TIP3 H277007 5.323 5.105 3.000 -2.4061 -1.2840 0.7462 40145TIP3 OH277008 6.242 7.740 0.920 0.0635 -0.6083 -0.0824 40145TIP3 H177009 6.176 7.676 0.948 -0.6707 0.5879 1.0224 40145TIP3 H277010 6.223 7.753 0.827 0.3927 -2.1532 -0.4034 40146TIP3 OH277011 7.635 3.381 2.744 0.2829 0.4044 -0.6349 40146TIP3 H177012 7.643 3.292 2.780 1.7107 -0.0621 -1.9948 40146TIP3 H277013 7.640 3.369 2.649 1.5279 2.0194 -0.8072 40147TIP3 OH277014 8.688 8.107 3.489 -0.1069 -0.1509 -0.7495 40147TIP3 H177015 8.721 8.186 3.446 1.2689 -0.1906 0.1532 40147TIP3 H277016 8.612 8.081 3.438 -0.2521 1.4439 -1.3975 40148TIP3 OH277017 2.754 7.264 10.332 -0.0512 0.6107 -0.1059 40148TIP3 H177018 2.837 7.218 10.322 -0.4311 0.0659 -0.8075 40148TIP3 H277019 2.688 7.195 10.340 -0.5901 1.0081 -0.8803 40149TIP3 OH277020 9.864 6.332 2.508 -0.4726 0.0344 0.2305 40149TIP3 H177021 9.780 6.301 2.541 -0.6614 0.5506 0.2483 40149TIP3 H277022 9.881 6.412 2.558 -0.9088 0.9944 -1.0893 40150TIP3 OH277023 8.069 3.530 11.004 0.5801 -0.5517 -0.3047 40150TIP3 H177024 8.007 3.462 11.032 -2.4742 0.7004 -3.3418 40150TIP3 H277025 8.015 3.608 10.990 3.4572 1.7077 0.1107 40151TIP3 OH277026 5.184 6.059 4.701 0.0595 0.2291 0.3402 40151TIP3 H177027 5.113 6.114 4.669 0.0388 1.1542 1.8634 40151TIP3 H277028 5.141 5.992 4.753 0.1781 -0.3985 -0.3664 40152TIP3 OH277029 6.354 7.450 0.788 0.2207 0.0623 0.1694 40152TIP3 H177030 6.379 7.531 0.744 0.0024 -1.1076 -2.2398 40152TIP3 H277031 6.431 7.426 0.840 1.2557 0.5155 -1.1022 40153TIP3 OH277032 10.893 9.480 3.237 0.2669 0.1116 0.4296 40153TIP3 H177033 10.970 9.521 3.277 -0.3296 0.1387 1.5711 40153TIP3 H277034 10.882 9.398 3.283 0.5867 -0.6995 -0.8776 40154TIP3 OH277035 7.624 9.775 12.328 -0.1804 0.2730 -0.1749 40154TIP3 H177036 7.693 9.750 12.389 -2.5209 -1.5844 1.9123 40154TIP3 H277037 7.581 9.850 12.370 0.3598 1.2749 -1.3486 40155TIP3 OH277038 3.430 8.799 1.078 -0.6859 -0.8134 -0.3795 40155TIP3 H177039 3.483 8.746 1.138 0.3708 -0.8499 -1.3229 40155TIP3 H277040 3.418 8.882 1.125 -1.6473 -1.5624 0.7479 40156TIP3 OH277041 5.441 1.362 10.852 -0.3245 -0.2918 -0.3434 40156TIP3 H177042 5.522 1.348 10.902 0.2285 -0.9327 -1.3924 40156TIP3 H277043 5.415 1.452 10.874 -0.3698 -0.7001 1.4507 40157TIP3 OH277044 1.165 11.459 3.596 -0.3332 -0.7936 0.3055 40157TIP3 H177045 1.131 11.374 3.624 0.7154 -0.5483 2.4884 40157TIP3 H277046 1.108 11.484 3.524 -0.9534 -3.1303 -0.1246 40158TIP3 OH277047 3.849 3.434 1.524 0.0022 0.1685 0.0815 40158TIP3 H177048 3.768 3.393 1.557 -0.2215 1.7951 1.6777 40158TIP3 H277049 3.819 3.504 1.466 0.3224 -0.0759 -0.3893 40159TIP3 OH277050 8.622 5.936 3.700 0.2528 -0.8009 0.5416 40159TIP3 H177051 8.549 5.997 3.713 -0.9375 -2.0436 -0.0403 40159TIP3 H277052 8.684 5.983 3.644 -0.9992 -0.4032 -0.5470 40160TIP3 OH277053 4.616 3.030 0.217 -0.5976 0.6128 0.0353 40160TIP3 H177054 4.644 2.987 0.298 1.3755 1.2447 -0.2644 40160TIP3 H277055 4.593 2.958 0.158 1.8376 -0.0925 -0.1722 40161TIP3 OH277056 6.533 5.140 2.156 0.3032 -0.3691 -0.1019 40161TIP3 H177057 6.460 5.083 2.181 1.4962 -1.0695 2.0842 40161TIP3 H277058 6.610 5.097 2.193 1.5114 1.6003 -0.2079 40162TIP3 OH277059 11.037 4.537 1.233 -0.6500 0.0086 0.0485 40162TIP3 H177060 11.043 4.595 1.309 -1.9143 0.3153 -0.0652 40162TIP3 H277061 10.948 4.501 1.237 -0.0400 -1.5832 -0.1456 40163TIP3 OH277062 5.386 0.428 13.335 0.3459 -0.5593 0.5585 40163TIP3 H177063 5.449 0.401 13.402 -0.5273 1.0885 2.1184 40163TIP3 H277064 5.344 0.506 13.371 0.5548 1.0542 -2.3694 40164TIP3 OH277065 4.651 10.203 3.043 -0.0405 0.2275 0.2625 40164TIP3 H177066 4.723 10.185 3.102 0.2502 0.6141 0.0297 40164TIP3 H277067 4.626 10.118 3.008 -1.2530 -0.2396 2.1148 40165TIP3 OH277068 7.267 4.690 5.101 0.3644 -0.5845 -0.0328 40165TIP3 H177069 7.296 4.658 5.186 -0.3372 0.0436 0.4568 40165TIP3 H277070 7.200 4.627 5.072 0.2262 -0.5129 0.1294 40166TIP3 OH277071 3.861 0.922 4.562 0.0052 -0.0181 -1.0621 40166TIP3 H177072 3.902 1.008 4.553 -1.1275 0.5934 -0.5704 40166TIP3 H277073 3.787 0.936 4.621 -0.1283 -1.3619 -0.8619 40167TIP3 OH277074 5.245 5.266 2.153 -0.0539 -0.5106 0.0992 40167TIP3 H177075 5.223 5.306 2.068 1.3196 1.4012 0.5828 40167TIP3 H277076 5.340 5.263 2.153 -0.0199 0.0002 1.7844 40168TIP3 OH277077 6.308 6.389 3.352 0.2542 0.1240 0.3447 40168TIP3 H177078 6.251 6.315 3.370 -3.3017 2.6080 0.3569 40168TIP3 H277079 6.375 6.385 3.421 -0.6346 -2.2523 1.1535 40169TIP3 OH277080 0.556 3.611 4.509 0.2208 -0.2447 0.9273 40169TIP3 H177081 0.623 3.564 4.458 -0.3893 1.2350 -1.3666 40169TIP3 H277082 0.594 3.618 4.597 2.0200 -1.5358 0.3236 40170TIP3 OH277083 2.595 5.708 1.112 -0.7856 -0.3888 -0.6307 40170TIP3 H177084 2.583 5.615 1.093 -1.2660 -0.2601 -0.9813 40170TIP3 H277085 2.677 5.712 1.162 -1.3917 -1.1203 0.4475 40171TIP3 OH277086 4.571 8.914 12.738 0.1889 0.6310 -0.4447 40171TIP3 H177087 4.537 8.936 12.825 -1.3912 0.0423 -0.8780 40171TIP3 H277088 4.513 8.960 12.677 -0.8247 -1.6013 -1.2573 40172TIP3 OH277089 8.901 2.656 2.962 0.5417 0.1685 -0.1319 40172TIP3 H177090 8.809 2.640 2.942 0.4085 -0.8179 1.1075 40172TIP3 H277091 8.902 2.674 3.056 1.3578 2.5629 -0.5172 40173TIP3 OH277092 5.672 8.848 13.295 -0.0431 0.4793 -0.0214 40173TIP3 H177093 5.708 8.858 13.383 0.8912 -2.1943 -0.0071 40173TIP3 H277094 5.742 8.806 13.245 -1.2493 0.0992 -1.4763 40174TIP3 OH277095 4.037 1.298 0.613 -0.1408 0.0717 0.3032 40174TIP3 H177096 4.013 1.379 0.568 0.5767 -0.5370 -1.2436 40174TIP3 H277097 4.094 1.252 0.551 -1.1734 -1.9970 0.7874 40175TIP3 OH277098 7.027 4.426 4.606 0.1282 0.2542 -0.1160 40175TIP3 H177099 7.013 4.390 4.693 2.5219 -0.9211 -0.1430 40175TIP3 H277100 7.017 4.521 4.617 -0.1305 0.0745 1.3071 40176TIP3 OH277101 9.968 10.045 2.170 -0.1360 -0.4982 -0.0256 40176TIP3 H177102 9.993 10.012 2.084 0.8538 0.9811 -0.3451 40176TIP3 H277103 9.898 10.107 2.152 -0.2102 -0.4888 0.2885 40177TIP3 OH277104 2.791 3.664 1.410 0.1464 -0.0498 -0.0051 40177TIP3 H177105 2.765 3.750 1.441 -0.0530 0.5673 -1.7655 40177TIP3 H277106 2.817 3.616 1.489 -0.7324 1.2631 1.1105 40178TIP3 OH277107 2.848 5.039 1.341 0.6963 -0.1219 -0.3702 40178TIP3 H177108 2.770 5.046 1.285 -0.1384 0.6638 0.8568 40178TIP3 H277109 2.850 4.947 1.368 1.5566 -0.7176 -2.2675 40179TIP3 OH277110 6.436 5.899 2.956 0.3400 0.3997 0.6007 40179TIP3 H177111 6.478 5.917 3.040 0.8448 1.6542 0.1159 40179TIP3 H277112 6.426 5.986 2.915 0.6313 -0.2268 -0.8773 40180TIP3 OH277113 10.849 5.196 4.477 0.3461 -0.0887 0.4705 40180TIP3 H177114 10.939 5.166 4.467 -0.0044 -2.2161 2.7098 40180TIP3 H277115 10.823 5.167 4.565 -2.5594 0.3197 -0.1341 40181TIP3 OH277116 0.291 5.866 3.871 0.1268 -0.2881 -0.3995 40181TIP3 H177117 0.277 5.949 3.916 -0.1120 -0.8932 0.6932 40181TIP3 H277118 0.238 5.872 3.792 -1.0448 0.0573 0.3862 40182TIP3 OH277119 4.298 2.913 2.055 -0.6157 0.2755 -0.2855 40182TIP3 H177120 4.381 2.923 2.009 0.0515 -1.4283 0.4509 40182TIP3 H277121 4.247 2.990 2.031 1.0973 1.2563 -0.9163 40183TIP3 OH277122 0.404 10.530 0.566 -0.9756 0.2039 0.0700 40183TIP3 H177123 0.368 10.598 0.510 1.0668 1.5433 0.2502 40183TIP3 H277124 0.360 10.541 0.650 -1.2721 0.7523 -0.1576 40184TIP3 OH277125 8.864 6.526 1.606 0.0572 -0.6749 0.0287 40184TIP3 H177126 8.829 6.605 1.646 2.5639 2.1705 -2.8254 40184TIP3 H277127 8.947 6.510 1.651 0.0164 -1.1209 -0.0440 40185TIP3 OH277128 3.500 6.328 2.488 0.2161 0.0091 -0.0964 40185TIP3 H177129 3.512 6.414 2.528 -0.6446 0.6925 -1.2534 40185TIP3 H277130 3.423 6.292 2.532 0.4554 -0.0898 0.2454 40186TIP3 OH277131 9.519 5.136 4.625 0.2943 0.0283 0.0842 40186TIP3 H177132 9.514 5.052 4.672 2.6597 0.3094 0.9711 40186TIP3 H277133 9.550 5.198 4.690 -0.8985 1.5361 -0.7031 40187TIP3 OH277134 10.971 7.902 0.648 0.4996 0.0093 -0.0461 40187TIP3 H177135 10.990 7.972 0.710 2.3507 0.6568 -1.2405 40187TIP3 H277136 10.912 7.941 0.584 0.0860 -0.0958 0.2644 40188TIP3 OH277137 3.016 10.004 1.035 -0.0674 0.0208 0.2189 40188TIP3 H177138 3.098 10.002 1.084 0.7224 0.7002 -1.0113 40188TIP3 H277139 3.041 9.977 0.946 -0.8797 1.5759 -0.5213 40189TIP3 OH277140 0.012 3.073 3.717 0.2656 -0.3234 -0.3810 40189TIP3 H177141 0.012 3.102 3.808 -1.8663 0.1949 -0.4975 40189TIP3 H277142 0.095 3.026 3.707 0.6090 -0.2804 1.7764 40190TIP3 OH277143 6.241 4.794 0.344 -0.4015 -0.3843 -0.7817 40190TIP3 H177144 6.260 4.885 0.366 0.4052 -0.1253 -2.3971 40190TIP3 H277145 6.325 4.749 0.357 -0.9473 -1.0407 0.6018 40191TIP3 OH277146 3.470 6.716 12.692 0.0392 -0.0520 0.0603 40191TIP3 H177147 3.530 6.721 12.617 -0.0222 -0.1906 0.0033 40191TIP3 H277148 3.400 6.658 12.663 0.2267 -0.4319 0.3757 40192TIP3 OH277149 0.368 9.505 4.295 0.4011 -0.4579 -0.2253 40192TIP3 H177150 0.437 9.515 4.360 -0.2582 0.4588 0.3713 40192TIP3 H277151 0.316 9.586 4.303 -1.4340 -1.6093 0.1897 40193TIP3 OH277152 9.905 2.762 3.305 0.1244 -0.2887 0.5635 40193TIP3 H177153 9.912 2.685 3.249 -0.0070 -0.6853 1.0820 40193TIP3 H277154 9.995 2.793 3.315 -0.0819 1.3018 -1.9264 40194TIP3 OH277155 4.580 7.109 3.814 0.3374 0.1495 0.0758 40194TIP3 H177156 4.535 7.191 3.833 1.4276 0.9081 -0.4739 40194TIP3 H277157 4.673 7.132 3.816 0.6234 -0.6482 -1.8270 40195TIP3 OH277158 11.490 2.707 0.311 0.1437 -0.3105 -0.1712 40195TIP3 H177159 11.403 2.728 0.275 0.6303 0.6065 -0.8667 40195TIP3 H277160 11.473 2.680 0.401 -1.0315 -1.7956 -0.7905 40196TIP3 OH277161 4.969 3.335 2.478 0.1777 0.6473 -0.4148 40196TIP3 H177162 4.955 3.299 2.390 -2.6652 -1.1647 0.6132 40196TIP3 H277163 5.045 3.287 2.511 -0.9237 -1.3990 -0.6609 40197TIP3 OH277164 2.349 2.993 1.899 0.2578 -0.2991 0.7267 40197TIP3 H177165 2.352 3.008 1.994 -1.1418 -0.5186 0.8283 40197TIP3 H277166 2.270 2.940 1.886 0.7770 -0.8016 -0.5026 40198TIP3 OH277167 4.245 4.693 0.299 -0.1506 0.0726 0.2302 40198TIP3 H177168 4.175 4.646 0.253 -1.2258 1.3835 0.4684 40198TIP3 H277169 4.325 4.648 0.273 -1.1453 -2.0511 0.6812 40199TIP3 OH277170 5.348 2.048 2.089 0.7822 0.2674 0.4915 40199TIP3 H177171 5.307 2.110 2.150 1.4458 1.5310 -0.3162 40199TIP3 H277172 5.345 2.092 2.004 1.5652 -0.6777 -0.0452 40200TIP3 OH277173 5.076 11.552 3.025 -0.0757 -0.1973 0.4369 40200TIP3 H177174 5.164 11.521 3.048 -0.5681 -1.8732 0.1614 40200TIP3 H277175 5.091 11.627 2.968 1.2036 -1.2710 -0.6962 40201TIP3 OH277176 7.364 1.142 12.185 0.0661 -0.1257 -0.5751 40201TIP3 H177177 7.452 1.105 12.194 0.4587 1.0555 0.8557 40201TIP3 H277178 7.314 1.105 12.258 -0.2719 0.1340 -0.6714 40202TIP3 OH277179 7.931 7.764 4.157 0.2184 0.0481 0.6425 40202TIP3 H177180 7.843 7.756 4.120 0.3336 0.1395 0.3489 40202TIP3 H277181 7.928 7.843 4.210 0.3558 0.5118 -0.0244 40203TIP3 OH277182 5.655 10.032 3.942 0.3129 -0.6362 -0.1140 40203TIP3 H177183 5.584 10.075 3.989 2.3321 3.6106 -0.5139 40203TIP3 H277184 5.716 10.004 4.011 0.4381 0.1017 0.0884 40204TIP3 OH277185 2.378 3.817 1.150 0.3035 -0.7741 -0.0186 40204TIP3 H177186 2.392 3.896 1.203 1.2373 -0.3898 -0.8030 40204TIP3 H277187 2.285 3.819 1.128 0.6023 1.0423 -1.4040 40205TIP3 OH277188 7.362 1.532 4.397 0.2313 0.4107 -0.3850 40205TIP3 H177189 7.333 1.502 4.311 1.1233 0.2012 -0.6186 40205TIP3 H277190 7.306 1.486 4.459 0.2905 -0.2378 -0.8116 40206TIP3 OH277191 4.011 6.522 1.058 -0.3585 -0.5327 -0.0103 40206TIP3 H177192 3.929 6.553 1.020 0.1573 1.9215 0.6897 40206TIP3 H277193 4.051 6.469 0.989 -1.8987 -0.6593 -0.8564 40207TIP3 OH277194 1.192 6.445 4.952 0.3049 0.0102 0.1916 40207TIP3 H177195 1.228 6.510 5.013 0.3302 0.2610 -0.0840 40207TIP3 H277196 1.109 6.418 4.992 0.7756 -0.5333 0.8037 40208TIP3 OH277197 11.035 3.722 12.113 -0.6383 0.0762 -0.1039 40208TIP3 H177198 10.948 3.684 12.107 -0.3887 -0.4731 -0.3907 40208TIP3 H277199 11.021 3.816 12.104 -1.1946 -0.0094 -0.1785 40209TIP3 OH277200 2.794 5.745 3.495 0.2630 -0.3275 -0.4047 40209TIP3 H177201 2.728 5.812 3.510 0.6633 -0.1004 0.4012 40209TIP3 H277202 2.757 5.690 3.426 -0.9353 -0.4242 0.2804 40210TIP3 OH277203 0.412 2.239 9.917 -0.1469 0.8341 -0.1080 40210TIP3 H177204 0.396 2.264 10.008 -0.8825 1.3954 -0.3870 40210TIP3 H277205 0.325 2.229 9.879 0.1214 -0.9734 -0.3502 40211TIP3 OH277206 1.415 9.331 2.810 0.2218 0.4602 -0.2157 40211TIP3 H177207 1.334 9.300 2.850 0.2510 1.5976 0.8014 40211TIP3 H277208 1.429 9.274 2.735 0.5776 -2.3229 1.8187 40212TIP3 OH277209 0.319 7.182 2.513 0.0493 0.0325 -0.6354 40212TIP3 H177210 0.238 7.192 2.463 0.4239 -1.2924 -1.5393 40212TIP3 H277211 0.331 7.088 2.522 2.3721 0.1092 -2.0113 40213TIP3 OH277212 3.837 9.714 1.808 0.0582 -0.0079 -0.5674 40213TIP3 H177213 3.871 9.662 1.881 -1.6572 -1.1012 -0.5015 40213TIP3 H277214 3.766 9.766 1.846 2.3395 3.3369 -0.3820 40214TIP3 OH277215 5.661 1.478 3.981 -0.0892 0.1348 0.0111 40214TIP3 H177216 5.686 1.485 4.073 0.5233 -0.7492 -0.0830 40214TIP3 H277217 5.569 1.504 3.980 0.1428 1.0552 0.7256 40215TIP3 OH277218 10.464 5.757 2.113 -0.3693 0.2421 -0.5403 40215TIP3 H177219 10.472 5.845 2.076 0.0699 0.5620 0.3110 40215TIP3 H277220 10.490 5.699 2.041 0.2961 0.8513 -0.8059 40216TIP3 OH277221 6.594 5.714 3.335 0.5502 0.1497 0.1075 40216TIP3 H177222 6.632 5.704 3.423 0.1344 -0.1120 0.2599 40216TIP3 H277223 6.605 5.628 3.294 0.5304 0.2043 -0.0132 40217TIP3 OH277224 1.103 5.269 5.046 -0.0112 -0.0479 -0.0351 40217TIP3 H177225 1.115 5.356 5.008 2.8224 0.1971 1.1620 40217TIP3 H277226 1.087 5.286 5.139 -1.7786 -0.7836 -0.1730 40218TIP3 OH277227 7.355 8.733 2.928 -0.0646 0.0144 -0.1781 40218TIP3 H177228 7.291 8.713 2.995 -0.0237 1.9242 0.5049 40218TIP3 H277229 7.336 8.672 2.857 -1.4115 -0.6892 0.7516 40219TIP3 OH277230 7.006 11.005 2.491 0.5983 -0.1376 0.1198 40219TIP3 H177231 7.100 11.012 2.503 0.8047 1.6718 -1.9350 40219TIP3 H277232 6.971 11.000 2.580 2.6121 -0.9660 0.9204 40220TIP3 OH277233 4.718 4.763 5.185 0.1451 0.5540 0.1170 40220TIP3 H177234 4.755 4.820 5.253 1.6103 -1.0040 0.6965 40220TIP3 H277235 4.624 4.761 5.204 0.1410 2.2950 0.4215 40221TIP3 OH277236 4.725 6.407 1.484 0.2931 0.2038 -0.0336 40221TIP3 H177237 4.760 6.380 1.569 -0.7456 0.7807 0.6016 40221TIP3 H277238 4.646 6.354 1.473 1.1905 -0.9561 -1.3666 40222TIP3 OH277239 10.334 5.300 3.664 0.6906 -0.8842 0.3344 40222TIP3 H177240 10.263 5.338 3.716 -0.3546 0.2357 -1.7984 40222TIP3 H277241 10.383 5.375 3.632 2.1794 -1.6111 0.8308 40223TIP3 OH277242 0.557 10.871 12.930 -0.7242 -0.1042 0.3392 40223TIP3 H177243 0.616 10.889 13.004 -0.6871 -0.1781 0.3273 40223TIP3 H277244 0.475 10.914 12.954 -0.8083 -0.3900 0.5632 40224TIP3 OH277245 9.924 9.148 13.216 0.4186 -0.4299 -0.2771 40224TIP3 H177246 9.832 9.167 13.234 0.3448 -0.0045 -1.0354 40224TIP3 H277247 9.966 9.234 13.213 0.8683 -0.6307 0.1802 40225TIP3 OH277248 8.580 5.017 3.096 0.2226 0.1763 0.5304 40225TIP3 H177249 8.491 5.044 3.119 0.4148 1.0735 0.2414 40225TIP3 H277250 8.622 5.096 3.065 0.6604 -0.5527 -0.7968 40226TIP3 OH277251 7.705 10.760 3.437 -0.0434 0.2254 0.5340 40226TIP3 H177252 7.769 10.714 3.383 0.5694 -0.6120 1.9244 40226TIP3 H277253 7.668 10.826 3.378 1.2810 -0.0075 -0.6265 40227TIP3 OH277254 6.065 9.874 5.049 0.0555 -0.3714 0.6906 40227TIP3 H177255 6.083 9.959 5.090 -0.0923 0.1416 -0.2938 40227TIP3 H277256 6.150 9.831 5.045 0.4868 0.5677 -0.6558 40228TIP3 OH277257 6.137 8.597 0.827 -0.9496 -0.5224 -0.0744 40228TIP3 H177258 6.198 8.562 0.893 -2.1600 0.4732 1.6567 40228TIP3 H277259 6.194 8.635 0.760 0.3342 -2.1303 0.0198 40229TIP3 OH277260 11.563 5.924 9.219 -0.1144 -0.2066 0.5108 40229TIP3 H177261 11.557 6.017 9.195 -1.9530 -0.2031 0.8119 40229TIP3 H277262 11.628 5.922 9.289 1.0422 0.6236 -0.4934 40230TIP3 OH277263 9.364 5.692 0.919 0.5378 -0.6207 -0.3479 40230TIP3 H177264 9.342 5.677 0.827 2.5085 0.0023 -0.9810 40230TIP3 H277265 9.421 5.769 0.918 -0.7074 0.4060 1.6064 40231TIP3 OH277266 6.737 1.942 5.088 0.2101 -0.0446 -0.7825 40231TIP3 H177267 6.759 1.938 5.181 -0.6177 -0.6647 -0.6006 40231TIP3 H277268 6.818 1.917 5.043 0.2176 -1.1962 -0.1734 40232TIP3 OH277269 9.147 2.122 0.945 0.0996 -0.4135 -0.0249 40232TIP3 H177270 9.157 2.124 1.040 -0.6365 0.1398 0.0546 40232TIP3 H277271 9.059 2.156 0.930 0.4729 0.1749 -0.9516 40233TIP3 OH277272 4.331 9.002 3.416 -0.3120 -0.0837 -0.3100 40233TIP3 H177273 4.365 8.985 3.504 -0.7539 1.5630 0.2064 40233TIP3 H277274 4.336 8.917 3.372 -0.3869 -1.0119 1.3943 40234TIP3 OH277275 3.894 1.203 1.990 0.5509 -0.9961 -0.3075 40234TIP3 H177276 3.947 1.277 2.022 0.7201 -1.5954 0.8521 40234TIP3 H277277 3.832 1.186 2.061 -0.9950 -0.5347 -1.5067 40235TIP3 OH277278 2.396 0.347 1.772 -0.2968 -0.0102 -0.1041 40235TIP3 H177279 2.364 0.275 1.717 -0.0498 -1.2564 1.3180 40235TIP3 H277280 2.392 0.424 1.715 -1.5763 -0.9407 -1.3473 40236TIP3 OH277281 7.314 4.261 3.967 -0.2493 -0.5040 -0.4975 40236TIP3 H177282 7.280 4.244 4.055 -0.6574 0.7523 -0.3944 40236TIP3 H277283 7.318 4.175 3.926 0.8135 -1.2309 1.0453 40237TIP3 OH277284 1.306 4.616 12.665 0.1862 0.3198 0.1072 40237TIP3 H177285 1.284 4.707 12.689 -0.4628 0.0412 0.6015 40237TIP3 H277286 1.400 4.618 12.648 0.0472 1.2572 -0.6700 40238TIP3 OH277287 10.600 6.657 3.819 -0.4997 -0.2713 -0.4958 40238TIP3 H177288 10.622 6.597 3.890 1.3527 0.2054 -0.5991 40238TIP3 H277289 10.567 6.735 3.863 -0.1906 -0.2996 -0.2117 40239TIP3 OH277290 5.121 2.493 3.024 0.3516 -0.8664 -0.7120 40239TIP3 H177291 5.210 2.517 3.048 0.2855 -0.7151 -0.6206 40239TIP3 H277292 5.079 2.466 3.106 -0.3698 1.1910 -0.3437 40240TIP3 OH277293 10.755 6.589 11.933 0.1394 0.4630 -0.2866 40240TIP3 H177294 10.750 6.503 11.975 -0.8543 1.0009 0.7755 40240TIP3 H277295 10.678 6.592 11.875 -0.4340 1.0091 0.4762 40241TIP3 OH277296 9.601 11.037 4.257 0.0763 -0.2877 -0.0492 40241TIP3 H177297 9.607 11.084 4.340 0.6529 1.0027 -0.7961 40241TIP3 H277298 9.534 10.969 4.273 -0.8447 0.8220 1.0342 40242TIP3 OH277299 2.469 1.532 2.547 0.2204 -0.2855 -0.1287 40242TIP3 H177300 2.447 1.473 2.475 1.6831 -1.4551 0.3191 40242TIP3 H277301 2.565 1.537 2.545 0.4038 -1.3248 2.4523 40243TIP3 OH277302 4.177 7.765 12.470 -0.1811 -0.1318 -0.1968 40243TIP3 H177303 4.188 7.832 12.538 -2.0794 -0.0687 0.1064 40243TIP3 H277304 4.266 7.737 12.450 0.6241 1.8711 0.2703 40244TIP3 OH277305 1.447 8.659 11.293 -0.3459 0.1148 0.2660 40244TIP3 H177306 1.485 8.689 11.376 0.8139 -1.2578 0.2764 40244TIP3 H277307 1.370 8.609 11.320 0.2370 -0.6500 0.5903 40245TIP3 OH277308 9.765 7.229 10.405 -0.4999 -0.5932 0.0259 40245TIP3 H177309 9.691 7.213 10.465 1.2385 -1.1496 2.1564 40245TIP3 H277310 9.748 7.315 10.368 -2.3854 -0.8585 0.1784 40246TIP3 OH277311 10.392 11.269 0.138 -0.2637 -0.0680 0.2498 40246TIP3 H177312 10.299 11.273 0.117 -0.1418 -0.8422 -0.4521 40246TIP3 H277313 10.436 11.277 0.054 0.3012 -0.2290 0.5252 40247TIP3 OH277314 11.291 1.569 4.386 0.3402 -0.8302 0.3173 40247TIP3 H177315 11.207 1.582 4.432 0.1575 -1.6217 0.2146 40247TIP3 H277316 11.331 1.656 4.386 -0.9339 -0.2080 -0.5291 40248TIP3 OH277317 0.170 6.193 4.982 0.3149 0.3744 0.2274 40248TIP3 H177318 0.085 6.155 4.963 0.0845 0.9083 0.1815 40248TIP3 H277319 0.219 6.186 4.900 -0.5602 2.3652 -0.5432 40249TIP3 OH277320 2.198 1.186 4.461 -0.1517 0.2823 -0.0242 40249TIP3 H177321 2.186 1.187 4.366 -0.8991 0.5517 0.0676 40249TIP3 H277322 2.214 1.277 4.485 -0.0080 0.2218 0.1203 40250TIP3 OH277323 7.986 7.988 2.294 0.1440 0.1805 0.2878 40250TIP3 H177324 7.901 7.963 2.330 -0.2740 3.0110 1.5887 40250TIP3 H277325 8.050 7.954 2.357 -0.1342 -0.6243 0.1372 40251TIP3 OH277326 3.228 3.557 3.899 0.0356 0.0803 0.6002 40251TIP3 H177327 3.272 3.542 3.815 -2.6106 -0.1180 -0.8380 40251TIP3 H277328 3.299 3.551 3.963 2.1698 0.2045 -1.5647 40252TIP3 OH277329 11.562 3.223 3.480 0.1566 -0.5674 -0.1936 40252TIP3 H177330 11.578 3.174 3.561 -1.7339 1.5550 1.5936 40252TIP3 H277331 11.645 3.266 3.461 0.2725 0.0400 1.5016 40253TIP3 OH277332 11.415 3.561 0.109 -0.2081 -0.6440 -0.6566 40253TIP3 H177333 11.362 3.489 0.074 0.8289 -1.2209 -1.0754 40253TIP3 H277334 11.416 3.626 0.039 1.0876 -1.3968 -1.3686 40254TIP3 OH277335 10.268 5.024 3.577 0.2584 -0.2433 0.0631 40254TIP3 H177336 10.204 4.971 3.625 -1.0356 1.4794 0.3444 40254TIP3 H277337 10.255 5.113 3.610 1.6052 0.4601 -1.1643 40255TIP3 OH277338 1.695 7.560 2.203 0.4516 -0.2757 -0.0491 40255TIP3 H177339 1.682 7.650 2.172 -1.8613 -1.4447 -2.9042 40255TIP3 H277340 1.785 7.539 2.179 0.2690 0.5413 -1.5404 40256TIP3 OH277341 2.481 5.236 4.987 -0.3946 0.1110 0.2148 40256TIP3 H177342 2.503 5.325 4.957 -0.5255 -0.0539 -0.3794 40256TIP3 H277343 2.562 5.187 4.979 -0.1497 0.3280 1.1617 40257TIP3 OH277344 3.894 3.220 13.102 -0.4728 -0.8812 -0.1982 40257TIP3 H177345 3.874 3.311 13.082 -0.3891 -0.4816 1.3492 40257TIP3 H277346 3.809 3.178 13.114 -0.5140 -1.0439 -1.0324 40258TIP3 OH277347 2.623 4.804 3.255 -0.0133 -0.4308 -0.2881 40258TIP3 H177348 2.669 4.853 3.324 1.0497 -0.4843 -0.9376 40258TIP3 H277349 2.581 4.872 3.202 -1.2595 -0.4129 0.6823 40259TIP3 OH277350 8.720 10.632 2.605 -0.3038 0.2385 0.3499 40259TIP3 H177351 8.661 10.705 2.626 -0.3561 0.4478 -0.5050 40259TIP3 H277352 8.784 10.633 2.676 0.6555 2.1382 -0.4602 40260TIP3 OH277353 3.779 5.131 4.737 -0.5007 0.0383 -0.1435 40260TIP3 H177354 3.750 5.041 4.721 -3.0770 1.0487 -1.7065 40260TIP3 H277355 3.750 5.149 4.827 -0.4773 -0.5105 -0.0213 40261TIP3 OH277356 0.469 1.160 10.379 -0.5499 0.5234 -0.1992 40261TIP3 H177357 0.407 1.138 10.448 0.4903 -3.6629 -0.3210 40261TIP3 H277358 0.421 1.142 10.297 0.1210 -0.8744 -0.3253 40262TIP3 OH277359 9.063 8.130 2.290 -0.0668 0.8897 0.9099 40262TIP3 H177360 9.034 8.039 2.274 2.0131 0.1460 1.0978 40262TIP3 H277361 9.102 8.157 2.207 4.2936 -0.4330 2.2907 40263TIP3 OH277362 0.705 9.690 12.911 0.2339 -0.8723 0.0478 40263TIP3 H177363 0.632 9.751 12.912 -0.6367 -1.8783 -0.6127 40263TIP3 H277364 0.763 9.721 12.981 -0.4479 0.3723 0.0791 40264TIP3 OH277365 7.143 4.235 3.742 -0.5730 0.2198 0.4160 40264TIP3 H177366 7.189 4.241 3.826 -0.2959 0.1144 0.2723 40264TIP3 H277367 7.082 4.162 3.754 0.7078 -0.9677 -0.0574 40265TIP3 OH277368 5.907 2.161 12.915 0.7407 -0.6137 -0.3745 40265TIP3 H177369 5.855 2.095 12.867 1.2350 -0.9284 -0.4888 40265TIP3 H277370 5.989 2.166 12.866 1.3068 -1.0373 0.5211 40266TIP3 OH277371 4.621 9.448 0.476 -0.8407 -0.5077 -0.0721 40266TIP3 H177372 4.712 9.464 0.450 -1.1855 1.0504 -0.4321 40266TIP3 H277373 4.614 9.492 0.561 -1.5581 0.4592 -0.6102 40267TIP3 OH277374 5.406 8.552 2.086 0.4392 -0.2529 0.3215 40267TIP3 H177375 5.402 8.603 2.005 -2.6407 0.0845 0.5742 40267TIP3 H277376 5.315 8.534 2.107 1.2939 -3.0390 2.0731 40268TIP3 OH277377 10.917 1.452 1.104 -0.3734 0.0079 0.0482 40268TIP3 H177378 10.841 1.489 1.059 -0.5868 -1.3473 -0.7681 40268TIP3 H277379 10.982 1.522 1.104 -0.9991 0.6013 -0.8189 40269TIP3 OH277380 5.460 6.382 4.711 0.5347 0.4408 -0.0709 40269TIP3 H177381 5.483 6.467 4.748 1.2673 1.0520 -1.7961 40269TIP3 H277382 5.544 6.346 4.683 0.1550 -0.5971 0.1079 40270TIP3 OH277383 9.774 7.062 4.067 0.0863 0.0979 0.4819 40270TIP3 H177384 9.835 7.017 4.125 -1.5463 -2.0036 0.6786 40270TIP3 H277385 9.738 7.133 4.120 1.5976 0.7635 0.6614 40271TIP3 OH277386 10.115 5.428 3.814 -0.0907 0.6269 -0.0032 40271TIP3 H177387 10.033 5.463 3.779 -0.7601 -0.9220 -0.0665 40271TIP3 H277388 10.089 5.377 3.890 0.5813 -1.2098 -0.9444 40272TIP3 OH277389 11.263 3.040 2.274 -0.4344 -0.1289 0.3717 40272TIP3 H177390 11.170 3.021 2.288 -0.6407 1.0744 0.8160 40272TIP3 H277391 11.295 2.968 2.220 -2.3507 0.9622 -2.4267 40273TIP3 OH277392 3.460 7.844 0.566 0.4705 -0.0873 0.1156 40273TIP3 H177393 3.554 7.835 0.552 1.2905 1.9500 3.4106 40273TIP3 H277394 3.445 7.809 0.653 -1.4082 1.7077 0.5700 40274TIP3 OH277395 1.739 8.005 4.366 -0.3884 -0.5428 -0.1392 40274TIP3 H177396 1.719 7.955 4.445 -1.5315 -1.7624 -1.1538 40274TIP3 H277397 1.719 8.096 4.390 2.9250 -0.2425 2.1278 40275TIP3 OH277398 5.257 3.521 2.497 0.3031 -0.0662 -0.5331 40275TIP3 H177399 5.228 3.441 2.541 -0.3555 0.6499 0.3923 40275TIP3 H277400 5.308 3.567 2.564 -0.7255 1.0494 -0.4786 40276TIP3 OH277401 5.970 7.540 3.416 0.4220 0.5299 0.0789 40276TIP3 H177402 5.990 7.547 3.323 -0.1517 -1.4582 -0.2469 40276TIP3 H277403 5.874 7.538 3.419 0.4446 0.1766 0.6667 40277TIP3 OH277404 6.663 4.568 2.481 0.6358 0.0704 0.3147 40277TIP3 H177405 6.719 4.495 2.507 3.0526 1.5078 -0.5075 40277TIP3 H277406 6.695 4.642 2.533 1.5459 1.6017 -2.2722 40278TIP3 OH277407 9.374 0.779 2.258 -0.4417 0.2301 0.2901 40278TIP3 H177408 9.469 0.787 2.271 -0.4480 0.4360 0.2212 40278TIP3 H277409 9.358 0.685 2.253 -0.3616 0.1562 1.1887 40279TIP3 OH277410 7.127 6.649 4.528 0.6425 -0.4588 -0.0244 40279TIP3 H177411 7.116 6.701 4.608 1.8951 -0.5696 0.2323 40279TIP3 H277412 7.121 6.558 4.557 -0.4801 -0.5002 -0.3161 40280TIP3 OH277413 8.772 3.500 2.756 0.0836 -0.0074 -1.0083 40280TIP3 H177414 8.757 3.576 2.813 -1.3846 -0.6051 -0.5375 40280TIP3 H277415 8.800 3.538 2.672 2.5050 0.8814 0.1087 40281TIP3 OH277416 0.550 7.266 3.467 0.4067 0.2965 -0.3781 40281TIP3 H177417 0.490 7.318 3.413 2.0579 1.3962 -1.2173 40281TIP3 H277418 0.637 7.299 3.445 1.2564 -0.3897 1.7386 40282TIP3 OH277419 6.309 8.723 13.363 -0.0106 -0.3428 0.1894 40282TIP3 H177420 6.240 8.677 13.316 1.0154 -2.5220 0.6977 40282TIP3 H277421 6.385 8.665 13.358 1.4552 1.4023 0.7062 40283TIP3 OH277422 3.296 8.411 3.633 -0.1909 -0.1109 0.0265 40283TIP3 H177423 3.288 8.359 3.713 -1.4547 -1.2173 -0.7848 40283TIP3 H277424 3.313 8.500 3.664 0.7528 -0.7659 1.4745 40284TIP3 OH277425 6.718 7.935 1.591 0.2452 0.2562 -0.3007 40284TIP3 H177426 6.792 7.916 1.649 0.7231 1.3213 -0.5373 40284TIP3 H277427 6.740 7.891 1.509 0.0555 -0.3996 -0.0055 40285TIP3 OH277428 7.696 8.867 1.670 0.2633 -0.1803 -0.3854 40285TIP3 H177429 7.703 8.780 1.633 -0.5233 -1.5382 2.3271 40285TIP3 H277430 7.786 8.895 1.686 0.5056 -0.6555 -0.9230 40286TIP3 OH277431 8.731 8.586 1.891 0.0188 0.0554 0.0918 40286TIP3 H177432 8.734 8.631 1.806 0.0744 -0.5339 -0.2291 40286TIP3 H277433 8.755 8.653 1.955 1.0827 0.2394 -0.4739 40287TIP3 OH277434 7.175 8.478 13.550 0.0293 0.5141 -0.2974 40287TIP3 H177435 7.243 8.454 13.487 1.1637 0.2839 0.9661 40287TIP3 H277436 7.166 8.401 13.606 -4.1356 -1.1018 -2.6820 40288TIP3 OH277437 5.396 9.324 2.132 -0.3804 -0.3003 -0.0908 40288TIP3 H177438 5.374 9.317 2.039 -2.9290 0.4558 0.3641 40288TIP3 H277439 5.485 9.292 2.139 -0.0768 -0.2335 -2.8179 40289TIP3 OH277440 1.075 6.664 0.560 -0.2490 -0.3180 -0.1688 40289TIP3 H177441 1.071 6.580 0.514 -0.0875 0.0238 -0.8229 40289TIP3 H277442 0.984 6.689 0.573 -0.2987 -0.7215 0.2646 40290TIP3 OH277443 0.430 3.707 0.306 -0.4810 -0.0147 0.5698 40290TIP3 H177444 0.412 3.786 0.358 -1.3915 0.1174 0.0751 40290TIP3 H277445 0.346 3.684 0.267 -0.5783 -2.1066 1.8709 40291TIP3 OH277446 10.117 0.250 2.695 0.1250 0.2443 0.1874 40291TIP3 H177447 10.076 0.165 2.712 0.4902 -0.5529 -2.4562 40291TIP3 H277448 10.191 0.253 2.756 -2.5535 0.9416 3.7917 40292TIP3 OH277449 2.248 6.831 3.923 0.1124 -0.0695 -0.2315 40292TIP3 H177450 2.314 6.900 3.913 2.4361 -1.9282 1.2278 40292TIP3 H277451 2.233 6.826 4.018 -0.6111 -1.0270 -0.3803 40293TIP3 OH277452 4.676 0.968 0.376 -1.1585 -0.3530 0.2350 40293TIP3 H177453 4.622 0.889 0.363 -0.6244 -0.3685 -2.5787 40293TIP3 H277454 4.636 1.033 0.319 -0.8687 1.0856 1.6248 40294TIP3 OH277455 4.735 10.634 1.252 -0.1672 0.5572 0.2190 40294TIP3 H177456 4.722 10.560 1.311 -0.2023 1.3546 1.2464 40294TIP3 H277457 4.662 10.629 1.191 -2.1379 1.6138 2.3154 40295TIP3 OH277458 4.633 4.897 3.593 -0.3992 0.0508 -0.6381 40295TIP3 H177459 4.565 4.965 3.602 1.0027 1.3581 0.5960 40295TIP3 H277460 4.679 4.920 3.513 0.3939 0.9047 0.0390 40296TIP3 OH277461 9.194 5.278 0.395 0.6115 -0.5952 -0.2715 40296TIP3 H177462 9.113 5.250 0.437 0.0555 0.3746 -0.6664 40296TIP3 H277463 9.259 5.213 0.422 -0.2314 -1.2300 0.2712 40297TIP3 OH277464 4.486 8.638 2.579 -0.2166 -0.6945 0.6347 40297TIP3 H177465 4.461 8.593 2.659 -1.5143 -1.1852 -0.0071 40297TIP3 H277466 4.404 8.649 2.531 0.3670 0.5748 -0.1383 40298TIP3 OH277467 9.142 3.756 1.082 -0.5224 -0.3578 0.1872 40298TIP3 H177468 9.096 3.674 1.067 0.7096 -1.2289 1.0462 40298TIP3 H277469 9.197 3.740 1.159 -2.1675 2.0721 2.0247 40299TIP3 OH277470 6.706 8.430 3.821 0.0234 0.6291 0.2475 40299TIP3 H177471 6.666 8.398 3.740 0.6658 -4.3458 1.5654 40299TIP3 H277472 6.793 8.392 3.822 0.6065 1.8162 2.5803 40300TIP3 OH277473 3.670 2.247 4.095 -0.1296 -0.1374 0.6997 40300TIP3 H177474 3.697 2.179 4.157 -1.2867 0.0343 1.4064 40300TIP3 H277475 3.745 2.255 4.035 0.1053 -1.9130 0.6889 40301TIP3 OH277476 4.681 10.922 0.251 -0.1960 0.3054 -0.5549 40301TIP3 H177477 4.716 10.834 0.239 0.6958 0.8775 -2.3246 40301TIP3 H277478 4.738 10.961 0.318 0.0525 -0.1010 -0.5229 40302TIP3 OH277479 4.616 11.157 10.650 -0.0714 -0.1783 -0.2639 40302TIP3 H177480 4.619 11.109 10.568 -1.7363 0.0050 -0.4543 40302TIP3 H277481 4.698 11.207 10.652 -0.3722 0.4843 -2.2270 40303TIP3 OH277482 11.325 6.715 2.485 0.2951 0.3782 -0.5803 40303TIP3 H177483 11.356 6.729 2.396 1.0923 0.2039 -0.3388 40303TIP3 H277484 11.345 6.797 2.531 -0.6543 0.6868 -0.7060 40304TIP3 OH277485 8.275 4.161 2.061 -0.6339 -0.3855 0.3669 40304TIP3 H177486 8.296 4.247 2.024 0.4593 0.0959 2.0006 40304TIP3 H277487 8.228 4.180 2.142 0.3577 -1.2711 1.1861 40305TIP3 OH277488 3.983 2.662 1.374 -0.0685 -0.4558 -0.3216 40305TIP3 H177489 3.963 2.620 1.290 -2.4243 -2.2840 1.0178 40305TIP3 H277490 4.061 2.715 1.357 -0.2420 -1.0503 -3.5378 40306TIP3 OH277491 5.004 9.647 1.800 -0.6332 -0.9825 0.0378 40306TIP3 H177492 5.098 9.652 1.779 -1.0920 1.6254 -2.0251 40306TIP3 H277493 4.963 9.624 1.716 -1.9303 -0.2479 0.4454 40307TIP3 OH277494 6.769 6.117 1.609 0.0147 -0.3699 -0.7220 40307TIP3 H177495 6.753 6.101 1.702 -0.1276 -1.7979 -0.9618 40307TIP3 H277496 6.718 6.195 1.589 1.5992 1.1460 0.8141 40308TIP3 OH277497 5.847 10.897 4.797 0.6511 0.1420 -0.4076 40308TIP3 H177498 5.873 10.825 4.740 0.2102 0.7365 -1.3858 40308TIP3 H277499 5.764 10.868 4.836 0.4189 0.1565 -0.8811 40309TIP3 OH277500 11.427 4.629 9.869 -0.4827 -0.2339 0.4852 40309TIP3 H177501 11.452 4.537 9.870 -0.9839 -0.3702 0.6982 40309TIP3 H277502 11.509 4.676 9.851 -0.1010 -0.6772 1.0261 40310TIP3 OH277503 4.733 7.295 1.089 0.0801 -0.3340 0.2322 40310TIP3 H177504 4.690 7.373 1.124 0.1151 -1.1996 2.3694 40310TIP3 H277505 4.676 7.266 1.017 0.0204 1.5571 -0.5322 40311TIP3 OH277506 9.063 0.816 1.464 0.4630 -0.4006 -0.0216 40311TIP3 H177507 9.012 0.754 1.517 0.8346 -0.7958 -0.1202 40311TIP3 H277508 9.128 0.761 1.419 0.1186 -0.0834 -0.9307 40312TIP3 OH277509 8.013 5.817 3.706 0.2639 0.3694 0.3393 40312TIP3 H177510 7.976 5.789 3.790 0.1198 -1.8313 -0.4004 40312TIP3 H277511 7.990 5.910 3.700 -0.5378 0.3506 2.2978 40313TIP3 OH277512 6.061 2.169 12.555 -0.0880 -0.6620 0.7697 40313TIP3 H177513 6.004 2.150 12.481 0.5488 0.5848 -0.0743 40313TIP3 H277514 6.131 2.104 12.548 0.2589 -0.2205 -0.0695 40314TIP3 OH277515 7.510 7.396 4.250 0.4879 -0.0782 0.3372 40314TIP3 H177516 7.530 7.392 4.343 -1.3247 -0.3484 0.7468 40314TIP3 H277517 7.487 7.488 4.234 -3.5712 -0.7304 1.2337 40315TIP3 OH277518 7.405 9.516 1.490 -0.2245 -0.0956 0.0143 40315TIP3 H177519 7.440 9.429 1.473 0.2475 0.2171 -0.6359 40315TIP3 H277520 7.368 9.510 1.578 1.7760 -0.3360 0.8954 40316TIP3 OH277521 3.645 5.896 0.112 -0.2632 -0.2660 -0.7165 40316TIP3 H177522 3.637 5.932 0.200 0.4506 -0.7672 -0.4395 40316TIP3 H277523 3.675 5.970 0.059 -1.0305 0.1256 -0.6152 40317TIP3 OH277524 6.900 2.336 1.994 -0.2733 0.3278 0.1170 40317TIP3 H177525 6.944 2.282 1.929 2.1720 0.1593 1.7918 40317TIP3 H277526 6.837 2.387 1.943 1.1695 -0.1324 -2.3137 40318TIP3 OH277527 3.714 0.536 0.467 -0.1864 0.1620 -0.3955 40318TIP3 H177528 3.745 0.504 0.383 -0.0777 0.8035 -0.6093 40318TIP3 H277529 3.619 0.527 0.463 -0.2985 1.4467 -1.1379 40319TIP3 OH277530 7.961 0.821 1.343 0.0398 0.3112 0.4104 40319TIP3 H177531 8.011 0.749 1.379 1.1399 0.6252 -0.4324 40319TIP3 H277532 8.025 0.891 1.330 -0.5141 0.5912 -1.0431 40320TIP3 OH277533 3.161 8.443 0.850 -0.0949 0.0331 -0.4873 40320TIP3 H177534 3.084 8.412 0.897 -0.4349 -0.7255 -1.5042 40320TIP3 H277535 3.198 8.364 0.811 1.0902 0.4211 -0.1777 40321TIP3 OH277536 3.213 7.967 2.112 -0.4476 0.6079 0.3127 40321TIP3 H177537 3.130 7.936 2.074 -0.7071 0.5884 0.8863 40321TIP3 H277538 3.206 7.946 2.205 1.2861 -1.7830 -0.0127 40322TIP3 OH277539 5.920 3.875 3.583 -0.1570 0.3668 0.2906 40322TIP3 H177540 5.949 3.784 3.583 -0.1587 0.3666 -0.0503 40322TIP3 H277541 5.905 3.896 3.491 0.5823 0.9435 0.2844 40323TIP3 OH277542 3.787 5.421 2.416 0.6301 0.3686 0.3372 40323TIP3 H177543 3.879 5.400 2.433 0.4506 -0.7762 -0.0614 40323TIP3 H277544 3.753 5.346 2.367 -0.4949 0.8260 0.3821 40324TIP3 OH277545 9.776 6.410 10.655 -0.2403 -0.8055 0.0381 40324TIP3 H177546 9.852 6.458 10.623 -2.3380 0.8131 -3.0289 40324TIP3 H277547 9.730 6.472 10.712 -0.4617 -0.9421 0.0129 40325TIP3 OH277548 10.894 5.140 3.971 -0.4054 -0.5358 -0.1085 40325TIP3 H177549 10.848 5.085 4.034 0.7052 1.2714 2.4590 40325TIP3 H277550 10.875 5.229 4.000 -0.7852 0.4677 -3.1126 40326TIP3 OH277551 2.482 0.719 2.373 0.1103 0.3305 -0.1432 40326TIP3 H177552 2.567 0.685 2.402 -0.3021 -1.6429 -1.0288 40326TIP3 H277553 2.432 0.729 2.454 0.5976 -0.2464 0.2446 40327TIP3 OH277554 7.043 4.882 4.523 0.1332 0.8755 0.2541 40327TIP3 H177555 6.950 4.887 4.545 0.1117 1.2182 0.0936 40327TIP3 H277556 7.048 4.916 4.434 0.2039 -0.5828 -0.3216 40328TIP3 OH277557 8.826 5.554 4.365 -0.2782 -0.3631 -0.3093 40328TIP3 H177558 8.795 5.499 4.438 -0.2586 0.1092 0.0592 40328TIP3 H277559 8.913 5.519 4.345 -0.4880 -0.8201 -0.4446 40329TIP3 OH277560 5.030 5.099 1.825 -0.2902 -0.1136 -0.0360 40329TIP3 H177561 5.090 5.165 1.791 -0.5362 -0.3402 -0.9474 40329TIP3 H277562 4.944 5.141 1.821 -0.1557 0.4405 1.8607 40330TIP3 OH277563 6.640 2.963 2.663 0.0119 0.4355 0.0247 40330TIP3 H177564 6.643 2.949 2.569 0.1431 -0.6832 0.1879 40330TIP3 H277565 6.711 3.025 2.680 0.7937 -0.3108 -0.4555 40331TIP3 OH277566 2.876 8.106 3.823 -0.0878 -0.2406 0.2488 40331TIP3 H177567 2.910 8.046 3.890 -1.0896 -0.9519 0.1367 40331TIP3 H277568 2.783 8.086 3.818 0.0059 -0.3845 -1.5450 40332TIP3 OH277569 8.359 5.585 4.737 0.1181 -0.5439 0.2668 40332TIP3 H177570 8.291 5.518 4.728 -0.2693 -0.6392 3.1014 40332TIP3 H277571 8.352 5.615 4.828 0.8651 2.7445 -0.6155 40333TIP3 OH277572 3.778 11.429 3.073 0.3159 -0.0338 0.6373 40333TIP3 H177573 3.752 11.496 3.136 1.8792 -0.8858 2.2922 40333TIP3 H277574 3.873 11.436 3.068 0.4748 -1.7790 0.4906 40334TIP3 OH277575 4.945 7.330 1.921 -0.4055 -0.2037 0.3807 40334TIP3 H177576 4.861 7.299 1.885 -1.2349 0.3820 1.7160 40334TIP3 H277577 4.976 7.257 1.975 -0.4231 -0.1608 0.4501 40335TIP3 OH277578 2.514 6.319 13.516 0.1430 0.1808 0.1286 40335TIP3 H177579 2.589 6.300 13.571 0.5476 0.9419 -0.1358 40335TIP3 H277580 2.538 6.285 13.430 0.6838 1.3961 -0.2350 40336TIP3 OH277581 1.504 6.224 3.743 0.1433 -0.4467 0.3492 40336TIP3 H177582 1.541 6.291 3.801 -0.5691 0.5114 -0.2943 40336TIP3 H277583 1.490 6.269 3.660 -4.0075 -0.2388 0.9533 40337TIP3 OH277584 4.509 2.282 11.992 -0.1492 -0.0949 0.4890 40337TIP3 H177585 4.426 2.266 11.947 -0.5652 1.2616 0.7474 40337TIP3 H277586 4.491 2.259 12.083 -0.0519 -0.3763 0.4403 40338TIP3 OH277587 4.006 5.697 3.711 0.0622 -0.2530 -0.2867 40338TIP3 H177588 4.037 5.607 3.709 -0.5393 -0.4771 0.2217 40338TIP3 H277589 4.067 5.745 3.654 -0.6430 -1.2865 -1.9714 40339TIP3 OH277590 5.495 10.542 2.310 -0.0065 -0.1621 0.2353 40339TIP3 H177591 5.415 10.508 2.349 -0.4331 1.1607 0.5659 40339TIP3 H277592 5.566 10.498 2.357 -0.5277 -0.1113 1.0788 40340TIP3 OH277593 3.659 6.981 0.873 -0.0951 0.4199 -0.0201 40340TIP3 H177594 3.650 7.076 0.879 1.5932 0.5968 0.2168 40340TIP3 H277595 3.704 6.966 0.790 0.5751 -0.0753 0.4174 40341TIP3 OH277596 2.081 9.024 5.141 -0.1541 0.0283 0.6330 40341TIP3 H177597 2.171 9.053 5.156 0.0964 -0.2176 -0.3509 40341TIP3 H277598 2.089 8.932 5.116 -0.3569 0.7322 -2.4870 40342TIP3 OH277599 9.562 10.526 3.500 -0.2106 -0.1985 -0.4707 40342TIP3 H177600 9.582 10.481 3.582 2.1921 1.3544 -0.0756 40342TIP3 H277601 9.480 10.572 3.516 0.0739 -0.1714 0.9915 40343TIP3 OH277602 4.341 6.516 12.737 -0.9401 -0.4025 -0.1862 40343TIP3 H177603 4.265 6.507 12.678 -0.0870 0.0561 -1.3992 40343TIP3 H277604 4.417 6.503 12.680 -0.0278 1.4771 0.5012 40344TIP3 OH277605 5.444 4.726 0.786 0.1632 0.1265 0.2273 40344TIP3 H177606 5.536 4.752 0.781 0.3454 -0.7595 -2.1980 40344TIP3 H277607 5.446 4.638 0.825 0.2826 0.2552 0.5203 40345TIP3 OH277608 5.509 5.867 0.627 -0.0107 -0.2294 -0.0817 40345TIP3 H177609 5.524 5.810 0.702 -0.6328 -0.2338 0.0447 40345TIP3 H277610 5.588 5.920 0.620 -0.3162 0.4136 1.1473 40346TIP3 OH277611 3.785 4.437 4.375 0.5079 -0.3492 0.3008 40346TIP3 H177612 3.745 4.523 4.367 2.7460 0.5723 -2.7416 40346TIP3 H277613 3.870 4.454 4.417 0.9104 -1.0724 -0.1909 40347TIP3 OH277614 4.056 2.433 11.715 -0.1018 0.0255 -0.1236 40347TIP3 H177615 4.021 2.487 11.644 -0.8937 -0.3264 -0.0098 40347TIP3 H277616 3.991 2.441 11.785 0.7736 0.5401 0.6573 40348TIP3 OH277617 3.546 9.538 1.323 0.5030 -0.0657 -0.8592 40348TIP3 H177618 3.472 9.576 1.277 -0.2059 -1.2662 -0.7550 40348TIP3 H277619 3.555 9.450 1.287 -1.0056 -1.6351 2.1696 40349TIP3 OH277620 7.129 10.251 4.523 -0.1819 0.0970 0.1569 40349TIP3 H177621 7.053 10.273 4.577 0.1062 2.0602 -0.1467 40349TIP3 H277622 7.200 10.305 4.558 0.4697 0.0638 -1.0483 40350TIP3 OH277623 0.077 5.440 4.065 -0.4442 0.0067 -0.4057 40350TIP3 H177624 0.163 5.401 4.075 0.8177 2.6852 0.0213 40350TIP3 H277625 0.093 5.523 4.020 -2.5306 1.4426 1.2887 40351TIP3 OH277626 5.782 6.342 3.311 0.1612 -0.3022 0.2257 40351TIP3 H177627 5.724 6.354 3.236 -1.5567 1.5642 1.7046 40351TIP3 H277628 5.862 6.389 3.288 -0.4275 0.4236 -0.3799 40352TIP3 OH277629 10.598 2.374 4.445 -0.6347 0.0661 0.0711 40352TIP3 H177630 10.685 2.383 4.483 -1.2423 -0.8096 1.7519 40352TIP3 H277631 10.576 2.462 4.414 0.2054 0.6409 1.0408 40353TIP3 OH277632 6.823 5.206 3.465 0.2524 -0.7291 -0.4456 40353TIP3 H177633 6.768 5.128 3.459 -0.0801 -0.5660 0.4222 40353TIP3 H277634 6.768 5.272 3.507 0.4842 0.0331 -1.2941 40354TIP3 OH277635 2.653 7.108 13.519 -0.1205 0.2861 0.2087 40354TIP3 H177636 2.562 7.128 13.539 -0.1203 0.8299 -0.3153 40354TIP3 H277637 2.654 7.013 13.507 -0.5355 0.2263 0.6049 40355TIP3 OH277638 11.069 7.877 12.751 -0.4191 -0.6063 -0.5102 40355TIP3 H177639 10.989 7.845 12.793 0.1986 -0.6607 0.6714 40355TIP3 H277640 11.083 7.964 12.789 1.0254 -1.3032 0.6383 40356TIP3 OH277641 10.550 8.931 11.086 0.0648 0.1619 -0.0105 40356TIP3 H177642 10.565 8.837 11.099 1.2449 0.1516 -1.2453 40356TIP3 H277643 10.577 8.972 11.168 -0.4784 -0.5700 0.5446 40357TIP3 OH277644 2.925 10.839 1.967 -0.8946 -0.4727 0.2529 40357TIP3 H177645 2.939 10.925 1.927 1.1378 -1.1477 -0.6245 40357TIP3 H277646 2.865 10.795 1.908 0.3604 -0.6718 -0.9196 40358TIP3 OH277647 7.885 1.910 3.662 -0.1912 -0.2952 0.4146 40358TIP3 H177648 7.795 1.882 3.649 0.1427 -0.9915 -0.5347 40358TIP3 H277649 7.928 1.834 3.702 0.3282 -0.5749 -0.6212 40359TIP3 OH277650 1.932 6.272 1.024 0.3921 0.4452 -0.2358 40359TIP3 H177651 1.947 6.265 1.119 -1.2111 0.7916 0.0770 40359TIP3 H277652 1.854 6.326 1.017 0.3560 0.2182 -1.7671 40360TIP3 OH277653 10.379 4.867 0.101 0.0214 0.2287 0.2094 40360TIP3 H177654 10.310 4.803 0.120 -0.8349 0.8579 -0.6598 40360TIP3 H277655 10.452 4.815 0.069 -0.6504 -0.3325 -0.4598 40361TIP3 OH277656 9.023 0.063 9.856 0.0214 0.3457 0.3673 40361TIP3 H177657 9.019 0.091 9.948 -2.0528 -0.6369 0.6372 40361TIP3 H277658 9.018 -0.032 9.860 -0.3111 0.3014 -0.7703 40362TIP3 OH277659 6.109 5.075 2.215 0.0315 0.0293 0.1524 40362TIP3 H177660 6.146 4.988 2.231 0.3392 0.3043 0.9585 40362TIP3 H277661 6.144 5.100 2.130 0.7432 -0.2197 0.3688 40363TIP3 OH277662 5.655 7.364 13.619 -0.4548 -0.0517 0.4693 40363TIP3 H177663 5.742 7.341 13.653 -0.4993 1.3913 1.6618 40363TIP3 H277664 5.672 7.424 13.547 -0.4480 1.7362 1.8974 40364TIP3 OH277665 1.568 11.103 0.916 0.3289 0.1601 0.0729 40364TIP3 H177666 1.641 11.044 0.898 1.9039 1.3117 2.1398 40364TIP3 H277667 1.610 11.183 0.949 -1.8672 1.0665 0.8471 40365TIP3 OH277668 4.159 6.672 11.159 0.1382 -0.1837 0.0090 40365TIP3 H177669 4.242 6.624 11.161 1.3603 1.8343 0.0773 40365TIP3 H277670 4.184 6.764 11.149 -1.9866 0.7303 2.0601 40366TIP3 OH277671 5.538 5.932 4.490 -0.5282 0.0877 0.0968 40366TIP3 H177672 5.506 6.020 4.469 -0.9934 0.1077 0.8597 40366TIP3 H277673 5.515 5.880 4.413 -2.3741 0.1188 0.5862 40367TIP3 OH277674 6.914 3.141 4.301 0.1343 -0.0193 -0.5741 40367TIP3 H177675 6.923 3.236 4.302 -0.4802 0.0598 0.8854 40367TIP3 H277676 6.985 3.109 4.356 1.1543 -0.5274 -2.1327 40368TIP3 OH277677 3.665 5.209 2.281 -0.3323 0.0724 0.1346 40368TIP3 H177678 3.591 5.154 2.305 -0.0230 0.1271 1.2732 40368TIP3 H277679 3.674 5.199 2.186 -0.2256 -1.9030 0.3203 40369TIP3 OH277680 6.835 7.405 11.739 0.4045 0.1083 0.4277 40369TIP3 H177681 6.834 7.421 11.645 0.8122 3.6042 0.8915 40369TIP3 H277682 6.928 7.400 11.762 0.3349 0.2948 0.7624 40370TIP3 OH277683 10.344 0.217 0.249 -0.0332 0.1596 0.3061 40370TIP3 H177684 10.437 0.195 0.244 -0.0013 0.3716 -0.1229 40370TIP3 H277685 10.323 0.251 0.162 0.0753 2.4093 1.0917 40371TIP3 OH277686 2.224 4.064 2.029 -0.0779 -0.6878 -0.2922 40371TIP3 H177687 2.215 4.041 1.937 -0.2131 -0.3816 -0.3577 40371TIP3 H277688 2.204 3.984 2.076 -1.2641 -0.5287 -0.4907 40372TIP3 OH277689 8.764 6.609 4.038 -0.2611 -0.0054 0.2121 40372TIP3 H177690 8.851 6.616 3.999 -0.0047 0.2628 0.8324 40372TIP3 H277691 8.725 6.532 3.995 1.1067 -1.5013 1.5028 40373TIP3 OH277692 10.550 0.422 1.689 -0.7521 0.4283 0.4733 40373TIP3 H177693 10.552 0.445 1.596 1.8472 0.7618 0.5248 40373TIP3 H277694 10.530 0.504 1.734 -0.2965 0.6602 0.2648 40374TIP3 OH277695 9.720 9.910 2.936 0.5405 0.1932 0.0088 40374TIP3 H177696 9.773 9.922 2.857 -1.4537 0.7043 -1.3141 40374TIP3 H277697 9.777 9.860 2.995 2.1593 -0.0668 -1.6706 40375TIP3 OH277698 7.311 2.049 0.894 0.6561 -0.4113 -0.2922 40375TIP3 H177699 7.327 1.957 0.913 1.9571 -0.5072 -1.6621 40375TIP3 H277700 7.397 2.091 0.899 0.5064 0.2313 -2.0747 40376TIP3 OH277701 2.756 5.427 0.928 0.3168 -0.5723 0.3890 40376TIP3 H177702 2.686 5.437 0.992 -0.7682 -0.7182 -0.7150 40376TIP3 H277703 2.759 5.333 0.911 1.9200 -0.7735 1.6092 40377TIP3 OH277704 9.865 0.175 3.860 0.1330 -0.3948 -0.1474 40377TIP3 H177705 9.790 0.118 3.842 0.0238 -0.6597 1.0883 40377TIP3 H277706 9.869 0.234 3.785 -0.0557 -1.6991 -1.2104 40378TIP3 OH277707 7.760 4.874 4.013 -0.4012 -0.5671 0.6763 40378TIP3 H177708 7.750 4.969 4.010 -2.9270 -0.7580 0.7830 40378TIP3 H277709 7.743 4.844 3.924 2.9883 -0.8212 -0.0068 40379TIP3 OH277710 6.635 5.879 2.700 -0.1693 0.1065 -0.0002 40379TIP3 H177711 6.668 5.953 2.750 1.9781 1.6960 -3.4114 40379TIP3 H277712 6.552 5.909 2.665 -0.1008 0.2651 -0.0284 40380TIP3 OH277713 5.645 6.932 2.371 -0.5946 0.1509 0.0990 40380TIP3 H177714 5.651 6.843 2.407 0.7716 0.6860 1.2920 40380TIP3 H277715 5.552 6.951 2.373 -0.7966 -0.7912 1.0409 40381TIP3 OH277716 7.821 4.379 3.927 -0.3008 0.3711 -0.2135 40381TIP3 H177717 7.839 4.311 3.861 0.1997 1.2068 -0.9667 40381TIP3 H277718 7.738 4.352 3.967 -0.5602 -0.2200 -1.1055 40382TIP3 OH277719 3.577 5.733 5.207 0.2579 0.2470 -0.7219 40382TIP3 H177720 3.549 5.673 5.277 1.1363 2.1321 1.3671 40382TIP3 H277721 3.497 5.777 5.181 0.2538 1.3719 1.0108 40383TIP3 OH277722 2.913 11.177 0.727 -0.0718 -0.4665 0.0051 40383TIP3 H177723 2.959 11.260 0.715 -0.2728 -0.5174 -1.1884 40383TIP3 H277724 2.966 11.113 0.680 -1.2503 -0.5494 -1.2769 40384TIP3 OH277725 8.423 6.951 4.268 -0.0599 -0.2963 -0.0773 40384TIP3 H177726 8.366 6.946 4.191 1.5344 -0.2668 -1.3085 40384TIP3 H277727 8.394 7.030 4.314 -0.2857 0.3611 -1.3006 40385TIP3 OH277728 0.912 5.665 9.353 0.0763 0.1072 -0.1767 40385TIP3 H177729 0.921 5.579 9.312 1.7745 1.2610 -2.4348 40385TIP3 H277730 0.979 5.719 9.311 -0.7743 2.4878 1.3313 40386TIP3 OH277731 3.140 4.341 12.959 -0.2778 0.1460 0.0532 40386TIP3 H177732 3.118 4.286 13.034 -1.3045 2.1882 1.3516 40386TIP3 H277733 3.099 4.298 12.885 0.0290 -1.4820 0.7840 40387TIP3 OH277734 10.522 6.117 4.138 0.3602 0.2546 0.5318 40387TIP3 H177735 10.538 6.068 4.218 1.8285 0.1047 0.1815 40387TIP3 H277736 10.603 6.108 4.088 -0.0485 1.4250 -0.3957 40388TIP3 OH277737 6.684 10.156 9.027 0.2064 0.6257 0.1340 40388TIP3 H177738 6.706 10.249 9.015 -0.4141 0.8395 0.6107 40388TIP3 H277739 6.624 10.155 9.102 0.3221 -0.1790 0.2258 40389TIP3 OH277740 3.149 7.937 9.330 -0.0517 0.3902 0.1756 40389TIP3 H177741 3.062 7.904 9.353 -0.7630 1.1943 -1.2499 40389TIP3 H277742 3.141 8.032 9.333 0.9185 0.4768 0.4858 40390TIP3 OH277743 9.399 2.929 11.574 -0.4500 0.3213 -0.0243 40390TIP3 H177744 9.359 2.916 11.488 0.6560 -4.5777 -0.0840 40390TIP3 H277745 9.329 2.968 11.627 -2.7927 -0.9169 -1.9856 40391TIP3 OH277746 4.734 0.025 3.379 -0.3604 0.5100 -0.1443 40391TIP3 H177747 4.772 -0.031 3.311 0.9016 -1.6073 2.1465 40391TIP3 H277748 4.785 0.106 3.374 -0.7675 0.7080 -2.1128 40392TIP3 OH277749 10.100 6.660 4.760 0.2136 -0.3779 -0.1256 40392TIP3 H177750 10.072 6.568 4.766 -0.6405 -0.2576 -1.8241 40392TIP3 H277751 10.175 6.658 4.701 0.8956 -0.0950 0.7090 40393TIP3 OH277752 2.328 4.417 1.836 -0.4201 0.0146 0.2483 40393TIP3 H177753 2.282 4.411 1.752 0.1410 0.7916 -0.1222 40393TIP3 H277754 2.258 4.424 1.901 -0.8475 -0.1960 -0.1851 40394TIP3 OH277755 2.094 7.270 4.917 -0.2755 0.7836 -0.0203 40394TIP3 H177756 2.006 7.272 4.953 -0.3439 -2.9227 0.4654 40394TIP3 H277757 2.146 7.327 4.974 -1.7729 0.5962 1.5919 40395TIP3 OH277758 7.124 4.621 2.974 -0.5546 0.4943 -0.1546 40395TIP3 H177759 7.179 4.580 3.041 -0.3406 1.1098 0.0518 40395TIP3 H277760 7.045 4.566 2.970 -0.3184 0.1308 0.1949 40396TIP3 OH277761 7.719 3.160 13.552 -0.0124 0.6259 -0.1718 40396TIP3 H177762 7.635 3.165 13.599 -0.3923 0.1301 -0.7859 40396TIP3 H277763 7.747 3.251 13.545 0.4854 0.6732 1.7601 40397TIP3 OH277764 4.946 7.975 4.678 0.5739 0.2724 0.2131 40397TIP3 H177765 4.997 7.895 4.670 0.9566 0.5659 -0.2882 40397TIP3 H277766 5.010 8.044 4.693 0.4094 0.7637 -1.2067 40398TIP3 OH277767 2.063 6.128 2.642 0.5341 -0.3370 0.6961 40398TIP3 H177768 2.073 6.038 2.674 -0.2789 -0.6924 -0.0203 40398TIP3 H277769 2.077 6.122 2.548 0.1203 0.2348 0.5917 40399TIP3 OH277770 3.648 9.212 2.248 -0.1958 -0.0576 -0.2293 40399TIP3 H177771 3.719 9.274 2.230 1.7413 -1.6583 1.3248 40399TIP3 H277772 3.678 9.130 2.207 -2.0479 -0.3390 -1.1129 40400TIP3 OH277773 0.708 9.709 10.549 -0.2331 0.1273 -0.3447 40400TIP3 H177774 0.759 9.695 10.470 -3.6923 0.1467 -2.8048 40400TIP3 H277775 0.619 9.685 10.525 -2.1645 3.4784 2.4336 40401TIP3 OH277776 3.558 3.854 1.443 -0.1248 -0.0246 0.1489 40401TIP3 H177777 3.472 3.816 1.461 -0.4047 1.6133 2.8998 40401TIP3 H277778 3.604 3.851 1.527 1.8059 0.8314 -0.7991 40402TIP3 OH277779 7.842 4.677 2.762 -0.0650 0.4525 0.0835 40402TIP3 H177780 7.871 4.712 2.846 1.1009 -2.1111 0.8579 40402TIP3 H277781 7.912 4.700 2.700 0.1695 0.4000 0.3294 40403TIP3 OH277782 4.976 6.120 10.787 0.3204 0.2983 0.2047 40403TIP3 H177783 4.906 6.140 10.724 -0.5746 -2.4675 0.2024 40403TIP3 H277784 5.044 6.077 10.735 -0.0195 -1.1699 0.9316 40404TIP3 OH277785 2.240 7.901 3.030 -0.4179 -0.0620 0.1564 40404TIP3 H177786 2.239 7.978 2.973 1.8955 -0.5509 -0.6467 40404TIP3 H277787 2.180 7.839 2.988 -0.3241 0.3581 -0.6050 40405TIP3 OH277788 2.830 1.057 2.274 0.5237 -0.4170 0.4199 40405TIP3 H177789 2.850 0.981 2.328 -1.0386 -0.4985 0.9094 40405TIP3 H277790 2.802 1.021 2.190 -1.0546 -0.4452 0.9302 40406TIP3 OH277791 10.219 6.936 2.724 0.1621 -0.2727 0.0956 40406TIP3 H177792 10.191 6.846 2.709 -3.5120 0.7811 -0.1792 40406TIP3 H277793 10.216 6.977 2.638 0.1790 0.5274 0.4659 40407TIP3 OH277794 7.876 8.077 4.169 0.2350 -0.1436 -0.1210 40407TIP3 H177795 7.862 8.069 4.075 -0.1398 1.5728 -0.2470 40407TIP3 H277796 7.789 8.088 4.206 0.4602 0.3889 0.2748 40408TIP3 OH277797 6.711 5.716 4.239 -0.2119 -0.2895 -0.7841 40408TIP3 H177798 6.653 5.640 4.246 -0.9687 0.1552 -1.9307 40408TIP3 H277799 6.788 5.684 4.193 -0.6337 -0.3117 -1.4801 40409TIP3 OH277800 9.516 10.223 2.289 0.7372 -0.6264 0.0095 40409TIP3 H177801 9.493 10.173 2.210 1.3676 -0.1417 -0.5000 40409TIP3 H277802 9.592 10.177 2.325 -0.0846 -1.3522 0.8328 40410TIP3 OH277803 6.288 6.345 5.100 -0.4200 -0.1621 -0.3314 40410TIP3 H177804 6.365 6.321 5.048 0.3890 -1.2123 1.2407 40410TIP3 H277805 6.249 6.261 5.125 -0.7026 0.2844 0.8289 40411TIP3 OH277806 9.804 7.891 0.396 -0.6064 0.2699 -0.4209 40411TIP3 H177807 9.799 7.953 0.324 1.9242 1.6616 0.4996 40411TIP3 H277808 9.838 7.811 0.356 0.2176 0.8496 -0.9127 40412TIP3 OH277809 7.698 3.469 3.419 -0.0040 0.2854 -0.6260 40412TIP3 H177810 7.697 3.498 3.510 1.5197 -0.9730 -0.1593 40412TIP3 H277811 7.728 3.546 3.370 1.1563 0.3928 0.2096 40413TIP3 OH277812 8.090 7.423 0.351 -0.4481 -0.0431 -0.1992 40413TIP3 H177813 8.033 7.495 0.322 0.7087 0.5520 -1.0537 40413TIP3 H277814 8.121 7.382 0.271 0.8532 0.0751 0.2190 40414TIP3 OH277815 0.030 2.588 1.721 -0.4541 0.3484 -0.4258 40414TIP3 H177816 -0.020 2.511 1.746 -0.7259 0.6268 -0.0904 40414TIP3 H277817 0.046 2.634 1.803 0.1989 0.3547 -0.5556 40415TIP3 OH277818 9.706 3.607 4.394 -0.4299 -0.0859 0.0326 40415TIP3 H177819 9.706 3.599 4.298 0.1739 -0.7351 0.0771 40415TIP3 H277820 9.652 3.534 4.424 -0.9327 0.3441 0.1728 40416TIP3 OH277821 6.420 5.008 4.057 0.5447 -0.1272 0.8865 40416TIP3 H177822 6.469 4.984 4.135 1.0844 1.7670 1.1826 40416TIP3 H277823 6.464 5.087 4.025 -0.7053 0.0989 -0.3606 40417TIP3 OH277824 7.318 5.433 0.620 0.2364 -0.9407 -0.1732 40417TIP3 H177825 7.404 5.470 0.643 -0.3101 1.2272 -1.3734 40417TIP3 H277826 7.255 5.502 0.645 -1.2071 -2.5343 0.7956 40418TIP3 OH277827 3.450 11.577 10.314 -0.4704 -0.1355 -0.5668 40418TIP3 H177828 3.516 11.595 10.247 -1.4849 2.5338 -0.9827 40418TIP3 H277829 3.398 11.505 10.279 -2.2275 2.4325 -3.7622 40419TIP3 OH277830 7.725 5.839 2.710 -0.2199 -0.4335 -0.0131 40419TIP3 H177831 7.795 5.776 2.697 -0.5030 -0.3499 -2.1518 40419TIP3 H277832 7.661 5.793 2.765 -0.5047 -2.1160 -1.6559 40420TIP3 OH277833 9.710 4.891 2.210 0.0119 -0.4195 -0.1907 40420TIP3 H177834 9.796 4.931 2.210 0.2806 -0.9721 -0.9808 40420TIP3 H277835 9.690 4.877 2.302 1.1130 -1.0021 -0.0205 40421TIP3 OH277836 6.756 6.286 12.966 -0.3073 -0.5587 0.2041 40421TIP3 H177837 6.706 6.367 12.959 0.4632 -0.0071 0.8081 40421TIP3 H277838 6.808 6.283 12.885 1.7970 1.0712 1.4038 40422TIP3 OH277839 9.002 3.947 1.617 0.0710 0.5363 0.4059 40422TIP3 H177840 8.951 3.909 1.545 -0.4628 1.1358 0.4574 40422TIP3 H277841 9.087 3.968 1.578 1.3773 -3.0114 0.9553 40423TIP3 OH277842 5.017 2.640 1.171 -0.1137 -0.4778 -0.3488 40423TIP3 H177843 5.069 2.582 1.225 -0.8892 -0.8528 0.0123 40423TIP3 H277844 5.001 2.717 1.226 -1.4289 -1.1230 0.2194 40424TIP3 OH277845 3.100 7.364 3.879 0.5517 -0.3272 0.4863 40424TIP3 H177846 3.191 7.348 3.856 -0.1166 -1.4306 -1.6317 40424TIP3 H277847 3.060 7.399 3.800 -0.4827 2.0244 1.9332 40425TIP3 OH277848 11.002 3.188 4.175 -0.5743 -0.2869 -0.7404 40425TIP3 H177849 11.091 3.211 4.200 -1.2515 -0.2569 1.9143 40425TIP3 H277850 11.008 3.168 4.081 2.0601 0.3442 -0.7845 40426TIP3 OH277851 3.209 7.442 1.561 0.3960 -0.4180 0.1607 40426TIP3 H177852 3.302 7.466 1.561 0.6072 -1.1702 -0.7673 40426TIP3 H277853 3.207 7.353 1.525 -0.8414 0.2248 -1.4807 40427TIP3 OH277854 9.019 11.462 0.344 -0.8661 -0.0324 -0.5672 40427TIP3 H177855 9.079 11.389 0.362 -0.7121 0.2271 -0.0196 40427TIP3 H277856 8.940 11.419 0.311 -0.8801 -0.4793 0.0157 40428TIP3 OH277857 5.364 5.772 3.257 0.3394 -0.0511 -0.4530 40428TIP3 H177858 5.270 5.787 3.247 0.1052 -1.3131 -0.3832 40428TIP3 H277859 5.405 5.853 3.229 -0.7160 -0.0020 -1.9568 40429TIP3 OH277860 7.329 3.016 2.717 0.6723 0.7318 -0.4402 40429TIP3 H177861 7.356 3.009 2.625 0.5903 1.6739 -0.5468 40429TIP3 H277862 7.245 3.063 2.714 -0.9663 -1.9344 -0.1008 40430TIP3 OH277863 4.735 3.868 4.134 -0.4547 -0.0314 -0.2988 40430TIP3 H177864 4.691 3.805 4.076 0.4011 0.3000 -1.3351 40430TIP3 H277865 4.668 3.932 4.156 -0.6987 0.0215 -1.1935 40431TIP3 OH277866 2.138 4.575 11.186 0.0013 -0.5642 1.0987 40431TIP3 H177867 2.103 4.623 11.261 1.0805 0.7698 0.7936 40431TIP3 H277868 2.232 4.567 11.205 0.4274 0.4421 -0.4209 40432TIP3 OH277869 1.490 5.802 0.865 0.1562 -0.2671 0.6150 40432TIP3 H177870 1.464 5.710 0.871 -0.9581 -0.0509 -0.5777 40432TIP3 H277871 1.455 5.842 0.945 1.9617 -1.1266 1.9258 40433TIP3 OH277872 6.933 8.659 5.090 -0.6538 -0.0870 -0.0332 40433TIP3 H177873 7.014 8.695 5.055 -1.4870 2.4896 0.4779 40433TIP3 H277874 6.934 8.566 5.064 0.5973 0.7330 -3.3854 40434TIP3 OH277875 10.432 10.518 0.579 0.1719 0.2620 0.4702 40434TIP3 H177876 10.436 10.530 0.674 -1.3916 -0.4291 0.6439 40434TIP3 H277877 10.470 10.432 0.565 3.2434 1.5334 0.0968 40435TIP3 OH277878 7.181 3.756 3.873 -1.2135 0.3336 0.1314 40435TIP3 H177879 7.143 3.784 3.956 -0.1340 -0.7918 1.0333 40435TIP3 H277880 7.129 3.679 3.848 -1.2910 0.4429 -0.0466 40436TIP3 OH277881 7.544 7.338 2.167 -0.7706 0.7037 -0.5596 40436TIP3 H177882 7.591 7.376 2.242 -0.0568 -0.7133 -0.2337 40436TIP3 H277883 7.540 7.408 2.103 -0.0283 1.5013 0.2314 40437TIP3 OH277884 7.343 9.575 0.355 -0.1171 -0.3281 -0.2072 40437TIP3 H177885 7.333 9.654 0.302 -0.9563 -2.1794 -3.0252 40437TIP3 H277886 7.437 9.562 0.362 0.0144 0.3572 -0.6093 40438TIP3 OH277887 0.964 9.625 12.577 -0.5211 -0.4677 0.2147 40438TIP3 H177888 0.879 9.655 12.607 -0.7166 -1.3536 0.5788 40438TIP3 H277889 0.944 9.558 12.511 -0.1075 -0.7551 0.3769 40439TIP3 OH277890 6.370 6.096 4.187 0.1383 -1.0718 -0.7462 40439TIP3 H177891 6.308 6.091 4.114 0.4574 -0.9816 -1.0281 40439TIP3 H277892 6.404 6.185 4.185 -0.6618 -0.7357 0.2001 40440TIP3 OH277893 8.808 2.274 1.756 -0.5715 0.2124 0.0166 40440TIP3 H177894 8.724 2.235 1.782 -0.6863 -0.2152 -0.9406 40440TIP3 H277895 8.853 2.291 1.838 -1.0395 -0.8010 0.4986 40441TIP3 OH277896 3.599 3.421 13.067 0.1154 -0.2685 -0.3877 40441TIP3 H177897 3.532 3.478 13.030 0.0434 2.7086 3.7279 40441TIP3 H277898 3.673 3.429 13.006 -1.7415 -0.3798 -2.8383 40442TIP3 OH277899 10.356 1.871 3.459 -0.2201 -0.2653 -0.4005 40442TIP3 H177900 10.262 1.855 3.464 -0.1238 -0.5787 1.1246 40442TIP3 H277901 10.380 1.847 3.370 -1.3995 -1.2603 -0.4870 40443TIP3 OH277902 1.962 4.068 12.756 0.2740 -0.4463 0.2476 40443TIP3 H177903 2.017 4.063 12.834 -0.7629 0.1730 1.0471 40443TIP3 H277904 1.873 4.049 12.788 -0.3235 0.8096 -0.5812 40444TIP3 OH277905 5.657 8.994 2.195 0.0978 -0.5997 0.1039 40444TIP3 H177906 5.641 8.995 2.100 -0.6736 0.4174 0.2273 40444TIP3 H277907 5.656 8.901 2.218 -0.6039 -0.8246 -0.7476 40445TIP3 OH277908 5.335 7.192 1.932 0.8168 0.0605 -0.1519 40445TIP3 H177909 5.296 7.257 1.873 1.8280 2.3659 1.5739 40445TIP3 H277910 5.374 7.127 1.873 -0.6474 0.7195 -1.9579 40446TIP3 OH277911 0.102 2.804 4.713 -0.3845 0.1015 0.2680 40446TIP3 H177912 0.168 2.820 4.779 0.8620 -1.9620 -0.4059 40446TIP3 H277913 0.031 2.759 4.759 -0.0728 -0.2174 0.4322 40447TIP3 OH277914 3.425 1.092 11.792 -0.3304 -0.4469 -0.8079 40447TIP3 H177915 3.436 1.153 11.864 -1.5863 0.1496 -1.1023 40447TIP3 H277916 3.477 1.015 11.817 -2.3790 -1.1247 1.7268 40448TIP3 OH277917 9.857 8.142 2.610 -0.3369 -0.1715 0.0732 40448TIP3 H177918 9.797 8.074 2.639 -0.1360 0.0225 0.9528 40448TIP3 H277919 9.821 8.223 2.645 0.5088 -0.0690 0.7271 40449TIP3 OH277920 8.880 8.645 4.575 -0.0246 -0.5612 -0.7028 40449TIP3 H177921 8.860 8.610 4.488 -0.3673 -0.7517 -0.5501 40449TIP3 H277922 8.923 8.729 4.558 -0.5801 -0.3408 -1.0459 40450TIP3 OH277923 10.510 7.377 7.764 0.3610 -0.0312 0.0939 40450TIP3 H177924 10.510 7.305 7.826 -0.0450 0.8428 1.1386 40450TIP3 H277925 10.479 7.338 7.682 -0.8564 -0.8305 0.9033 40451TIP3 OH277926 4.279 7.551 11.143 0.3424 -0.1802 0.5985 40451TIP3 H177927 4.191 7.586 11.136 -0.0558 -0.3185 3.6831 40451TIP3 H277928 4.273 7.463 11.104 -0.9853 -0.3465 1.1382 40452TIP3 OH277929 10.932 7.530 3.294 0.3424 0.2106 0.6495 40452TIP3 H177930 10.955 7.457 3.352 3.4929 1.1413 0.7566 40452TIP3 H277931 10.896 7.597 3.353 1.9750 0.5239 1.3353 40453TIP3 OH277932 11.035 0.174 2.175 0.1185 0.0808 -0.1954 40453TIP3 H177933 11.117 0.148 2.133 0.1782 0.5742 -0.4016 40453TIP3 H277934 11.061 0.204 2.263 0.0265 -0.7067 0.1056 40454TIP3 OH277935 3.766 6.354 12.135 0.0585 0.5971 0.2075 40454TIP3 H177936 3.688 6.369 12.080 -0.4657 0.6420 0.9405 40454TIP3 H277937 3.840 6.360 12.075 -0.6038 -1.4692 -0.9098 40455TIP3 OH277938 9.399 5.947 1.741 -0.2670 -0.4280 -0.2345 40455TIP3 H177939 9.339 5.978 1.673 -1.7987 2.3867 2.1748 40455TIP3 H277940 9.475 6.006 1.734 -0.1882 -0.4832 0.1578 40456TIP3 OH277941 7.642 7.153 3.648 -0.4701 -0.2212 -0.2792 40456TIP3 H177942 7.552 7.186 3.656 -0.4698 0.0963 -1.3676 40456TIP3 H277943 7.695 7.219 3.693 -0.7379 -0.1829 -0.0150 40457TIP3 OH277944 11.225 5.623 11.760 -0.4299 0.0828 -0.1875 40457TIP3 H177945 11.140 5.600 11.798 -0.3346 0.9325 0.5782 40457TIP3 H277946 11.288 5.573 11.812 -0.4124 0.0627 -0.2278 40458TIP3 OH277947 5.122 2.037 0.696 -0.2758 0.3054 -0.4908 40458TIP3 H177948 5.032 2.056 0.722 -0.2248 0.5410 -0.4870 40458TIP3 H277949 5.129 2.072 0.607 -0.5735 -0.8596 -1.0001 40459TIP3 OH277950 8.390 6.178 4.923 0.1578 -0.0657 -0.9943 40459TIP3 H177951 8.449 6.200 4.851 2.5214 -0.0938 0.7711 40459TIP3 H277952 8.391 6.256 4.980 -1.1102 -0.2792 -0.6413 40460TIP3 OH277953 10.596 7.942 13.332 -0.4983 0.1087 -0.0688 40460TIP3 H177954 10.670 8.001 13.346 0.5134 -0.3941 -2.5923 40460TIP3 H277955 10.636 7.855 13.329 -1.4243 -0.3319 -0.0170 40461TIP3 OH277956 4.683 2.836 3.405 -0.2340 0.6031 0.6875 40461TIP3 H177957 4.632 2.767 3.449 -1.2613 -0.6906 -2.2617 40461TIP3 H277958 4.767 2.794 3.386 -1.7525 -1.0682 -3.5017 40462TIP3 OH277959 6.097 6.971 3.688 0.6443 -0.0637 -0.1333 40462TIP3 H177960 6.145 6.939 3.611 0.2518 -0.2096 -0.3191 40462TIP3 H277961 6.014 7.003 3.653 0.4714 -0.1110 0.2313 40463TIP3 OH277962 6.672 10.497 4.002 -0.1233 0.0093 -0.1081 40463TIP3 H177963 6.584 10.468 4.025 -1.0824 1.7672 -1.3257 40463TIP3 H277964 6.673 10.590 4.025 1.1841 0.1770 -0.7484 40464TIP3 OH277965 11.422 4.290 3.250 -0.0634 -0.1937 -0.1076 40464TIP3 H177966 11.351 4.267 3.191 -1.2168 0.1386 1.1143 40464TIP3 H277967 11.464 4.366 3.210 -3.1799 2.4425 1.2606 40465TIP3 OH277968 0.452 3.699 3.083 -0.1936 0.2039 -0.7029 40465TIP3 H177969 0.409 3.784 3.089 -2.6457 -0.8371 -2.0902 40465TIP3 H277970 0.409 3.646 3.150 1.9976 0.2367 0.8300 40466TIP3 OH277971 0.156 0.331 0.758 -0.8785 0.1666 0.5979 40466TIP3 H177972 0.189 0.242 0.745 -2.2545 -0.1171 -1.2855 40466TIP3 H277973 0.076 0.320 0.809 -1.3838 0.2463 -0.1628 40467TIP3 OH277974 8.335 3.987 1.852 -0.3777 0.2756 0.3896 40467TIP3 H177975 8.410 4.046 1.843 -0.8651 0.7950 -0.4190 40467TIP3 H277976 8.282 4.025 1.922 0.0769 -0.0628 0.9253 40468TIP3 OH277977 6.923 5.318 4.380 0.6200 -0.4050 0.0527 40468TIP3 H177978 6.868 5.391 4.408 2.0119 1.7575 -2.3905 40468TIP3 H277979 6.946 5.339 4.289 2.7398 -2.8781 -0.0838 40469TIP3 OH277980 9.484 9.064 3.480 0.5500 -0.1180 -0.4831 40469TIP3 H177981 9.472 9.013 3.560 1.7221 1.7494 0.9665 40469TIP3 H277982 9.451 9.151 3.502 1.8425 0.7198 -1.6724 40470TIP3 OH277983 6.860 1.555 2.707 -0.5236 0.0079 -0.1153 40470TIP3 H177984 6.807 1.502 2.767 -0.4350 -1.2800 -1.1238 40470TIP3 H277985 6.939 1.576 2.757 -0.5970 -0.7653 0.3460 40471TIP3 OH277986 6.097 11.356 1.353 -0.6816 0.6682 0.3152 40471TIP3 H177987 6.030 11.288 1.349 -0.3972 0.4130 -0.2891 40471TIP3 H277988 6.146 11.338 1.433 -0.5954 0.1512 0.1469 40472TIP3 OH277989 7.549 1.425 12.043 0.1456 -0.4883 0.0330 40472TIP3 H177990 7.630 1.378 12.023 -0.1359 -0.5383 -1.0177 40472TIP3 H277991 7.575 1.517 12.050 0.4057 -0.5884 0.3814 40473TIP3 OH277992 8.282 6.810 1.388 0.4985 -0.2100 0.7015 40473TIP3 H177993 8.360 6.763 1.358 1.6740 2.1559 -0.2796 40473TIP3 H277994 8.248 6.852 1.308 -0.0111 1.2168 1.6411 40474TIP3 OH277995 11.190 1.145 3.448 0.0514 -0.5206 0.2399 40474TIP3 H177996 11.132 1.177 3.379 1.3184 -1.7144 -1.4625 40474TIP3 H277997 11.277 1.143 3.408 0.6199 -2.5250 1.4135 40475TIP3 OH277998 7.092 3.062 1.499 0.3600 -0.4102 -0.2833 40475TIP3 H177999 7.096 3.043 1.405 -0.2220 -1.6709 -0.0739 40475TIP3 H278000 7.042 2.989 1.536 2.3703 -1.0756 1.3053 40476TIP3 OH278001 2.700 8.079 9.426 -0.3151 0.0391 0.8618 40476TIP3 H178002 2.609 8.080 9.397 0.6362 1.7623 -2.6582 40476TIP3 H278003 2.708 8.156 9.483 -0.7458 0.8153 -0.0974 40477TIP3 OH278004 7.428 8.828 2.001 -0.3359 -0.0969 0.0255 40477TIP3 H178005 7.349 8.835 1.946 0.4132 0.3490 -1.0307 40477TIP3 H278006 7.455 8.918 2.016 0.4299 -0.2582 -0.3151 40478TIP3 OH278007 5.650 2.829 1.715 0.3114 -0.1265 -0.5623 40478TIP3 H178008 5.605 2.845 1.632 -2.0478 -0.1376 0.6058 40478TIP3 H278009 5.705 2.906 1.728 0.4908 0.0168 -1.9730 40479TIP3 OH278010 7.664 0.577 11.501 0.6477 -0.6041 -0.3343 40479TIP3 H178011 7.614 0.533 11.433 0.4527 0.5933 -0.9970 40479TIP3 H278012 7.602 0.592 11.572 0.9307 -2.1453 0.2686 40480TIP3 OH278013 1.728 6.940 0.488 -0.1235 0.3753 0.5322 40480TIP3 H178014 1.635 6.938 0.510 0.1054 1.7694 1.7994 40480TIP3 H278015 1.735 7.012 0.424 0.1671 0.7300 0.9563 40481TIP3 OH278016 7.566 7.499 3.567 -0.2902 -0.5336 0.2704 40481TIP3 H178017 7.515 7.419 3.562 -1.0032 -0.1767 1.3395 40481TIP3 H278018 7.650 7.472 3.605 -0.4740 -0.8004 0.4891 40482TIP3 OH278019 10.269 5.851 13.255 0.5969 0.4211 -0.4174 40482TIP3 H178020 10.336 5.796 13.295 1.5209 0.3195 -2.0171 40482TIP3 H278021 10.209 5.789 13.213 1.2375 0.5809 -1.6072 40483TIP3 OH278022 2.919 10.646 4.112 0.2810 -0.0424 0.3746 40483TIP3 H178023 2.909 10.732 4.072 4.0115 0.5153 0.3410 40483TIP3 H278024 2.903 10.584 4.041 0.0839 0.6882 -0.2273 40484TIP3 OH278025 8.711 3.908 13.602 -0.1889 -0.0421 -0.0514 40484TIP3 H178026 8.633 3.855 13.586 0.8540 -1.9132 0.7815 40484TIP3 H278027 8.778 3.870 13.546 0.7709 -0.0805 1.0866 40485TIP3 OH278028 10.156 7.470 3.065 0.1716 -0.1993 0.0592 40485TIP3 H178029 10.220 7.541 3.054 0.3072 -0.2499 0.4825 40485TIP3 H278030 10.084 7.511 3.114 0.7276 -0.6160 1.2586 40486TIP3 OH278031 10.290 9.457 3.575 0.4299 0.4527 0.4265 40486TIP3 H178032 10.303 9.399 3.500 1.4081 2.1965 -0.8292 40486TIP3 H278033 10.212 9.422 3.619 0.7140 -1.5070 -0.5012 40487TIP3 OH278034 0.811 2.805 0.078 0.3700 0.2896 0.3921 40487TIP3 H178035 0.794 2.888 0.122 1.1972 0.6722 0.0230 40487TIP3 H278036 0.738 2.795 0.016 0.6675 1.1355 -0.1091 40488TIP3 OH278037 7.744 10.246 11.631 0.3706 0.0158 0.4443 40488TIP3 H178038 7.767 10.173 11.688 0.6491 0.4066 0.8442 40488TIP3 H278039 7.682 10.209 11.568 1.7614 -0.9795 -0.4090 40489TIP3 OH278040 9.436 9.630 3.483 -0.3587 -0.3054 -0.1684 40489TIP3 H178041 9.471 9.666 3.401 1.2184 0.5756 0.8327 40489TIP3 H278042 9.344 9.613 3.465 0.1167 -0.8567 -2.3597 40490TIP3 OH278043 5.556 10.760 2.682 -0.0357 -0.0501 -0.3403 40490TIP3 H178044 5.536 10.735 2.592 0.0219 -0.5614 -0.2155 40490TIP3 H278045 5.602 10.844 2.674 0.9615 -0.6212 -0.8694 40491TIP3 OH278046 8.038 2.621 3.163 -0.0245 0.7130 0.1164 40491TIP3 H178047 8.002 2.692 3.217 -0.5335 0.3840 0.2223 40491TIP3 H278048 8.021 2.542 3.214 0.7801 0.5401 0.1185 40492TIP3 OH278049 7.063 3.889 3.630 0.1639 -0.0410 -0.1163 40492TIP3 H178050 7.061 3.815 3.569 1.4225 0.1519 -0.4171 40492TIP3 H278051 7.107 3.854 3.708 0.2864 0.2408 -0.0593 40493TIP3 OH278052 3.247 8.377 0.540 0.7409 0.1576 -0.3344 40493TIP3 H178053 3.221 8.397 0.450 1.5333 -1.5477 -0.9825 40493TIP3 H278054 3.165 8.348 0.582 -0.1234 3.0985 0.2282 40494TIP3 OH278055 11.198 5.423 2.517 -0.6447 0.4331 -0.2217 40494TIP3 H178056 11.121 5.476 2.538 -1.6031 -0.9930 -0.0117 40494TIP3 H278057 11.268 5.461 2.569 -1.4564 1.1085 0.4090 40495TIP3 OH278058 1.331 7.219 9.497 -0.6731 0.1727 0.0847 40495TIP3 H178059 1.381 7.238 9.576 -1.7151 -0.6534 0.9778 40495TIP3 H278060 1.243 7.254 9.514 -0.9263 -0.0541 -0.6822 40496TIP3 OH278061 10.366 6.172 0.827 -0.1313 -0.2309 -0.9236 40496TIP3 H178062 10.295 6.228 0.795 0.6297 0.1357 -2.0085 40496TIP3 H278063 10.321 6.101 0.874 -1.1011 1.2474 0.4555 40497TIP3 OH278064 7.930 4.333 0.767 -0.5252 0.3088 -0.5488 40497TIP3 H178065 7.994 4.264 0.750 -1.8511 -0.6415 -1.9444 40497TIP3 H278066 7.866 4.325 0.696 -2.5255 0.8229 1.0891 40498TIP3 OH278067 8.974 1.922 3.685 0.1051 0.6359 0.3309 40498TIP3 H178068 8.887 1.883 3.678 -0.6017 2.3647 -1.4283 40498TIP3 H278069 9.034 1.848 3.677 -1.1719 -0.5207 0.9604 40499TIP3 OH278070 11.214 1.361 1.063 -0.5545 0.6758 -1.0128 40499TIP3 H178071 11.243 1.296 0.999 -2.9596 0.1570 -1.6690 40499TIP3 H278072 11.166 1.426 1.012 -3.6829 -0.4232 0.2744 40500TIP3 OH278073 2.044 7.772 2.582 -0.0810 -0.2249 -0.0997 40500TIP3 H178074 2.024 7.860 2.615 0.1098 -0.1377 -0.2197 40500TIP3 H278075 2.007 7.771 2.493 0.2233 -0.1508 -0.2260 40501TIP3 OH278076 9.594 1.329 4.618 -0.3795 0.2944 -0.3596 40501TIP3 H178077 9.503 1.343 4.592 -0.2169 1.2328 -0.4553 40501TIP3 H278078 9.622 1.414 4.653 0.0384 -0.3657 0.9664 40502TIP3 OH278079 3.571 7.003 11.534 -0.2754 -0.1566 0.0997 40502TIP3 H178080 3.518 6.977 11.609 -0.5857 0.4576 0.1001 40502TIP3 H278081 3.588 7.097 11.547 -1.4292 0.2878 -1.2392 40503TIP3 OH278082 11.419 0.767 3.388 -0.2122 0.0807 -0.5363 40503TIP3 H178083 11.444 0.693 3.334 1.6441 1.5260 -1.7705 40503TIP3 H278084 11.475 0.838 3.359 -0.6403 1.5017 1.8556 40504TIP3 OH278085 7.541 9.799 9.578 0.4298 0.7037 -0.3926 40504TIP3 H178086 7.553 9.798 9.673 -0.6187 -0.8033 -0.2390 40504TIP3 H278087 7.623 9.836 9.544 1.9847 -1.2492 0.9668 40505TIP3 OH278088 10.888 10.825 4.986 -0.1163 0.2491 0.1252 40505TIP3 H178089 10.834 10.815 5.065 -0.6450 -1.2485 -0.3863 40505TIP3 H278090 10.973 10.790 5.011 0.0829 0.9039 0.3823 40506TIP3 OH278091 2.591 6.598 1.917 -0.3784 0.3206 0.3696 40506TIP3 H178092 2.619 6.668 1.858 -0.9011 -0.4680 -0.8522 40506TIP3 H278093 2.660 6.532 1.908 -0.3009 0.3276 0.8988 40507TIP3 OH278094 8.733 6.885 1.048 0.0819 0.6136 0.5203 40507TIP3 H178095 8.742 6.845 0.961 -1.4964 2.3751 -0.5295 40507TIP3 H278096 8.792 6.960 1.046 1.6246 -0.5012 1.7994 40508TIP3 OH278097 9.019 8.840 13.547 -0.1956 -0.3062 0.8123 40508TIP3 H178098 8.949 8.848 13.482 -0.4162 0.7780 1.1682 40508TIP3 H278099 9.046 8.930 13.564 0.6589 -0.6587 1.3699 40509TIP3 OH278100 6.723 5.931 0.584 -0.4169 -0.2837 0.3605 40509TIP3 H178101 6.773 5.983 0.520 0.4455 -2.4686 -0.8439 40509TIP3 H278102 6.646 5.901 0.535 -2.3219 1.8988 1.8085 40510TIP3 OH278103 7.102 1.773 2.398 0.2020 0.5861 -0.4066 40510TIP3 H178104 7.027 1.825 2.371 -0.3132 0.7145 1.1660 40510TIP3 H278105 7.154 1.833 2.453 0.7302 0.0844 -0.3482 40511TIP3 OH278106 10.506 7.859 3.997 0.2126 0.6170 -0.2381 40511TIP3 H178107 10.415 7.827 3.995 0.3143 0.2797 0.4966 40511TIP3 H278108 10.498 7.951 4.021 0.1572 0.1633 1.6189 40512TIP3 OH278109 6.292 11.494 3.867 -0.7112 0.3406 -1.0578 40512TIP3 H178110 6.235 11.498 3.790 0.9358 -2.0251 -2.5387 40512TIP3 H278111 6.381 11.491 3.831 0.5789 4.5249 1.1853 40513TIP3 OH278112 9.560 9.883 2.631 -0.6195 0.1776 0.5936 40513TIP3 H178113 9.605 9.814 2.582 2.6907 2.3700 0.2255 40513TIP3 H278114 9.484 9.905 2.577 -0.0825 -1.1439 -0.7792 40514TIP3 OH278115 7.552 4.839 4.568 -0.1892 -0.2432 0.1081 40514TIP3 H178116 7.524 4.873 4.483 -2.8325 0.5197 1.1857 40514TIP3 H278117 7.525 4.906 4.631 -0.3892 -1.7919 1.7624 40515TIP3 OH278118 2.723 8.362 10.364 -0.2421 0.1506 0.6883 40515TIP3 H178119 2.764 8.424 10.304 2.0154 -0.4244 1.5157 40515TIP3 H278120 2.663 8.311 10.310 0.8020 0.4662 -0.8102 40516TIP3 OH278121 6.696 3.012 3.462 -0.1664 -0.4235 0.1940 40516TIP3 H178122 6.638 3.038 3.533 -1.6857 -0.1527 -1.1106 40516TIP3 H278123 6.699 3.088 3.404 0.1494 -1.0447 -0.6178 40517TIP3 OH278124 10.773 7.250 13.203 0.9610 0.0246 0.0617 40517TIP3 H178125 10.809 7.307 13.134 -1.1520 0.7730 -0.4983 40517TIP3 H278126 10.757 7.167 13.159 -2.3115 1.0898 -1.0604 40518TIP3 OH278127 0.040 4.832 3.152 -0.4324 0.7060 -0.5021 40518TIP3 H178128 0.035 4.927 3.140 2.3171 0.7890 -1.6070 40518TIP3 H278129 0.054 4.820 3.246 2.5531 1.6766 -0.7422 40519TIP3 OH278130 5.439 7.551 4.808 0.1557 0.1164 -0.4791 40519TIP3 H178131 5.480 7.637 4.809 2.0691 -0.6283 -3.1598 40519TIP3 H278132 5.360 7.563 4.755 -1.2064 0.7488 1.5721 40520TIP3 OH278133 9.029 2.080 10.360 0.4544 0.4968 0.6135 40520TIP3 H178134 9.083 2.041 10.291 -0.0364 -2.2486 1.6701 40520TIP3 H278135 8.942 2.087 10.322 0.4651 0.1757 0.5240 40521TIP3 OH278136 11.358 7.203 2.681 -0.0932 0.0179 0.5254 40521TIP3 H178137 11.334 7.263 2.752 1.7001 0.4634 0.7946 40521TIP3 H278138 11.415 7.255 2.624 1.7261 -1.4604 0.8994 40522TIP3 OH278139 5.665 6.555 1.790 -0.0325 0.2646 0.0565 40522TIP3 H178140 5.608 6.548 1.867 -0.5189 0.4564 -0.2844 40522TIP3 H278141 5.745 6.596 1.823 0.2134 -0.7062 0.6941 40523TIP3 OH278142 1.190 8.617 3.261 -0.0065 0.2884 -0.1191 40523TIP3 H178143 1.126 8.552 3.290 -0.0605 -0.0012 -0.8706 40523TIP3 H278144 1.140 8.680 3.209 0.5692 -0.9659 -2.3425 40524TIP3 OH278145 0.587 4.373 10.747 -0.5776 -0.3280 0.7775 40524TIP3 H178146 0.528 4.331 10.810 -3.9326 1.9620 -0.5162 40524TIP3 H278147 0.643 4.429 10.799 -1.7319 -0.1955 1.9215 40525TIP3 OH278148 8.815 3.162 5.017 -0.0966 0.1754 -0.1129 40525TIP3 H178149 8.891 3.200 5.062 -0.0276 2.0844 -1.7298 40525TIP3 H278150 8.767 3.238 4.984 -0.6870 -1.1149 -2.3593 40526TIP3 OH278151 10.111 11.212 0.819 0.1063 -0.5505 -0.1215 40526TIP3 H178152 10.178 11.153 0.852 0.6583 -0.6593 -1.4015 40526TIP3 H278153 10.062 11.159 0.756 -0.1341 0.0175 -0.4122 40527TIP3 OH278154 9.691 2.069 0.393 0.0029 0.2750 0.1139 40527TIP3 H178155 9.632 2.137 0.360 0.3722 0.8896 0.7001 40527TIP3 H278156 9.635 1.993 0.403 -0.1584 0.0926 -1.7627 40528TIP3 OH278157 5.624 9.120 0.382 -0.1190 0.2744 0.3420 40528TIP3 H178158 5.553 9.088 0.438 -1.1326 0.1800 -0.9402 40528TIP3 H278159 5.665 9.041 0.348 -0.0085 0.3342 0.3360 40529TIP3 OH278160 4.896 9.855 4.109 0.3644 0.1757 -0.4225 40529TIP3 H178161 4.883 9.924 4.044 1.0191 0.7798 0.0797 40529TIP3 H278162 4.980 9.876 4.151 -0.3645 0.1958 1.1024 40530TIP3 OH278163 8.546 6.025 2.687 0.1895 -0.2623 0.2044 40530TIP3 H178164 8.476 6.090 2.678 0.0033 -0.4800 0.0585 40530TIP3 H278165 8.500 5.941 2.686 0.6123 -0.5488 -2.2530 40531TIP3 OH278166 7.039 7.134 1.680 -0.6503 0.0745 0.9030 40531TIP3 H178167 7.009 7.212 1.727 0.0845 0.6759 0.3956 40531TIP3 H278168 7.072 7.168 1.596 -2.9792 -1.0614 -0.5835 40532TIP3 OH278169 11.147 8.345 3.475 0.4036 -0.9076 0.3371 40532TIP3 H178170 11.150 8.337 3.380 -0.3775 1.4679 0.0402 40532TIP3 H278171 11.112 8.433 3.491 0.2529 -1.3299 2.8274 40533TIP3 OH278172 7.908 2.270 4.248 -0.2457 -0.6836 -0.1818 40533TIP3 H178173 7.836 2.208 4.245 0.8541 -2.0497 0.3185 40533TIP3 H278174 7.958 2.244 4.326 1.8207 -1.0240 -1.5301 40534TIP3 OH278175 7.376 7.182 1.995 -0.3021 0.3049 0.4589 40534TIP3 H178176 7.423 7.241 2.054 -2.6233 1.5446 1.1699 40534TIP3 H278177 7.335 7.118 2.052 0.2513 -0.6029 -0.1355 40535TIP3 OH278178 4.524 5.184 5.041 -0.5020 0.0474 -0.7035 40535TIP3 H178179 4.534 5.275 5.014 0.6410 -0.0365 -0.6046 40535TIP3 H278180 4.569 5.179 5.125 -1.0334 -0.4943 -0.4367 40536TIP3 OH278181 4.552 9.282 13.086 -0.8007 0.0080 -0.4380 40536TIP3 H178182 4.559 9.187 13.090 -0.0680 0.0722 2.3659 40536TIP3 H278183 4.472 9.299 13.036 -0.6189 -2.0272 -1.5137 40537TIP3 OH278184 1.198 6.197 0.790 -0.0765 -0.3013 -0.1465 40537TIP3 H178185 1.165 6.274 0.836 -0.8685 0.8918 -2.5338 40537TIP3 H278186 1.205 6.130 0.857 -0.6079 1.4734 1.7850 40538TIP3 OH278187 10.403 7.731 2.524 0.1816 -0.1481 -0.0073 40538TIP3 H178188 10.331 7.787 2.497 0.6547 0.3032 -0.3562 40538TIP3 H278189 10.401 7.657 2.463 0.4256 0.2020 -0.4457 40539TIP3 OH278190 10.937 7.332 4.420 0.0436 0.0321 0.6074 40539TIP3 H178191 11.001 7.325 4.492 -0.7044 2.9301 1.6846 40539TIP3 H278192 10.854 7.306 4.459 -0.1844 0.6190 0.5317 40540TIP3 OH278193 4.604 5.939 5.003 -0.1035 0.4881 -0.1264 40540TIP3 H178194 4.563 5.859 5.037 -0.9341 1.0596 0.2471 40540TIP3 H278195 4.547 5.966 4.931 0.0547 0.8698 -0.1081 40541TIP3 OH278196 8.741 4.015 0.998 0.2308 0.6635 -0.0896 40541TIP3 H178197 8.708 3.999 0.909 1.2461 0.7854 -0.5044 40541TIP3 H278198 8.834 3.996 0.992 0.5136 1.7439 0.6777 40542TIP3 OH278199 8.551 4.789 4.609 0.2037 0.0170 0.2395 40542TIP3 H178200 8.538 4.798 4.703 1.2744 0.9738 0.3130 40542TIP3 H278201 8.481 4.841 4.569 -0.5795 -0.8287 0.4823 40543TIP3 OH278202 1.636 10.504 3.374 0.0325 -0.4779 0.2007 40543TIP3 H178203 1.610 10.586 3.416 -1.7139 -0.7739 -0.2162 40543TIP3 H278204 1.628 10.438 3.443 -0.4208 -0.5776 0.0575 40544TIP3 OH278205 1.377 4.272 2.748 -0.0259 0.0648 -0.4223 40544TIP3 H178206 1.469 4.246 2.747 -0.3064 -1.0677 0.5212 40544TIP3 H278207 1.329 4.190 2.733 -0.8829 0.7965 -1.9850 40545TIP3 OH278208 10.611 1.817 2.046 0.0168 0.1720 0.4393 40545TIP3 H178209 10.528 1.771 2.037 -0.4866 0.9053 1.2405 40545TIP3 H278210 10.596 1.902 2.007 0.8882 -0.2333 -0.8564 40546TIP3 OH278211 9.316 5.665 10.510 -0.1526 -0.4015 -0.7558 40546TIP3 H178212 9.313 5.593 10.448 -0.3756 -1.4535 0.4360 40546TIP3 H278213 9.230 5.708 10.501 -0.0839 -0.3888 -1.3475 40547TIP3 OH278214 7.842 11.343 12.234 -0.3531 -0.2378 0.1067 40547TIP3 H178215 7.897 11.392 12.296 1.7022 -0.2771 -1.5859 40547TIP3 H278216 7.857 11.252 12.256 -0.2170 -0.2288 0.0535 40548TIP3 OH278217 9.028 3.635 2.442 -0.1337 0.1359 0.1020 40548TIP3 H178218 8.977 3.556 2.423 -0.4901 0.5482 -0.6783 40548TIP3 H278219 8.967 3.707 2.429 0.4745 0.6022 -0.2127 40549TIP3 OH278220 10.049 3.878 2.830 0.4009 0.4711 0.6753 40549TIP3 H178221 9.964 3.908 2.797 1.4250 0.3447 -2.3755 40549TIP3 H278222 10.109 3.949 2.809 1.3072 -0.0073 1.5840 40550TIP3 OH278223 0.573 1.248 10.082 0.4643 -0.5215 0.8913 40550TIP3 H178224 0.649 1.270 10.029 0.1939 0.8809 1.0400 40550TIP3 H278225 0.517 1.326 10.079 -0.2846 -0.9742 1.9605 40551TIP3 OH278226 5.060 5.506 4.684 -0.3715 -0.5511 0.2370 40551TIP3 H178227 5.081 5.558 4.761 -0.1340 -2.0077 1.1777 40551TIP3 H278228 5.008 5.433 4.717 -1.0088 -0.7389 -1.1054 40552TIP3 OH278229 8.502 7.723 0.287 0.8571 -0.6038 0.1703 40552TIP3 H178230 8.436 7.680 0.341 0.5322 -1.6260 -1.0126 40552TIP3 H278231 8.477 7.815 0.287 -0.4359 -0.9453 -0.0686 40553TIP3 OH278232 0.503 10.128 3.020 -0.8311 -0.0375 -0.0308 40553TIP3 H178233 0.420 10.175 3.025 -0.9500 -0.0331 -1.5338 40553TIP3 H278234 0.567 10.195 2.996 -0.8581 -0.4566 -1.3665 40554TIP3 OH278235 8.612 0.121 3.382 0.4088 0.4728 -0.0008 40554TIP3 H178236 8.601 0.215 3.375 -0.0458 0.4557 0.4090 40554TIP3 H278237 8.628 0.091 3.293 -0.2168 0.8410 -0.2398 40555TIP3 OH278238 -0.003 5.468 12.949 -0.3609 -0.1718 -0.2485 40555TIP3 H178239 -0.054 5.501 13.023 -0.6485 -0.8078 -0.1601 40555TIP3 H278240 0.084 5.451 12.985 -1.2820 -3.4410 0.7646 40556TIP3 OH278241 1.770 0.332 10.557 0.1425 -0.3269 0.4064 40556TIP3 H178242 1.848 0.383 10.581 -0.5687 0.3120 1.4436 40556TIP3 H278243 1.801 0.271 10.490 1.7828 -0.8485 1.5902 40557TIP3 OH278244 5.693 1.389 4.291 0.0197 0.5159 0.3516 40557TIP3 H178245 5.655 1.469 4.328 -0.0770 1.6093 -1.9207 40557TIP3 H278246 5.632 1.320 4.317 1.1190 0.7152 4.0515 40558TIP3 OH278247 8.788 3.760 2.668 -0.2059 -0.0891 0.0736 40558TIP3 H178248 8.753 3.750 2.756 -0.8585 -2.1211 -0.3683 40558TIP3 H278249 8.880 3.784 2.681 -0.5740 0.7966 1.2620 40559TIP3 OH278250 1.937 5.814 4.254 -0.1984 0.9540 0.2098 40559TIP3 H178251 1.951 5.789 4.162 1.0330 1.9622 0.1021 40559TIP3 H278252 1.929 5.909 4.251 -0.4267 0.9660 1.1313 40560TIP3 OH278253 2.247 6.364 2.791 -0.6269 0.2066 -0.1097 40560TIP3 H178254 2.213 6.274 2.791 0.5800 -0.3063 -1.9913 40560TIP3 H278255 2.341 6.354 2.808 -0.2838 0.9864 -1.3928 40561TIP3 OH278256 8.659 7.608 12.207 0.8904 -0.0182 -0.6257 40561TIP3 H178257 8.741 7.629 12.253 1.0605 -0.6860 -0.6206 40561TIP3 H278258 8.668 7.517 12.181 0.5148 0.1639 -1.4195 40562TIP3 OH278259 7.727 10.593 0.649 0.8080 -0.4105 -0.4123 40562TIP3 H178260 7.742 10.685 0.626 1.4365 -0.3305 0.3035 40562TIP3 H278261 7.632 10.584 0.647 0.7663 0.0393 -1.2872 40563TIP3 OH278262 1.827 3.649 11.878 -0.3937 0.5747 0.8902 40563TIP3 H178263 1.745 3.682 11.840 -0.1531 -0.5717 -0.7338 40563TIP3 H278264 1.800 3.573 11.930 -0.4507 0.6497 0.9693 40564TIP3 OH278265 8.430 5.033 2.328 0.2645 0.0179 0.5589 40564TIP3 H178266 8.515 4.991 2.317 0.8415 0.6153 2.4215 40564TIP3 H278267 8.373 4.964 2.360 0.1884 -0.2363 -0.1046 40565TIP3 OH278268 6.665 0.283 11.060 0.2015 0.1442 0.1769 40565TIP3 H178269 6.736 0.219 11.068 0.5623 0.1454 -2.3280 40565TIP3 H278270 6.653 0.315 11.149 3.4816 0.2605 0.7225 40566TIP3 OH278271 5.789 4.423 9.439 0.6905 0.5867 -0.1753 40566TIP3 H178272 5.826 4.372 9.367 -3.1966 -2.0521 -0.5828 40566TIP3 H278273 5.720 4.475 9.399 -1.6134 -0.9976 1.4421 40567TIP3 OH278274 7.255 1.055 2.968 -0.0392 -0.0126 0.1681 40567TIP3 H178275 7.234 1.148 2.973 -0.4219 -0.1391 4.1660 40567TIP3 H278276 7.328 1.050 2.907 0.3895 2.9796 0.2813 40568TIP3 OH278277 9.874 4.040 2.138 -0.0989 0.3198 -0.0272 40568TIP3 H178278 9.878 4.106 2.207 0.5685 0.4105 -0.1426 40568TIP3 H278279 9.926 3.967 2.171 -2.7020 -1.1597 1.1079 40569TIP3 OH278280 4.892 5.832 2.664 -0.2872 -0.1775 0.2377 40569TIP3 H178281 4.799 5.816 2.685 -0.5344 -0.0802 -0.7550 40569TIP3 H278282 4.924 5.885 2.737 -0.7252 -1.1177 1.1468 40570TIP3 OH278283 0.741 8.995 3.281 -0.0421 0.2732 0.1522 40570TIP3 H178284 0.744 9.080 3.236 -2.9744 0.2616 -0.3052 40570TIP3 H278285 0.756 9.016 3.373 -0.0883 1.1913 -0.0397 40571TIP3 OH278286 11.524 3.695 3.680 -0.6352 0.0443 -0.6499 40571TIP3 H178287 11.436 3.720 3.651 -0.7135 -0.3325 -0.7325 40571TIP3 H278288 11.574 3.776 3.674 -1.4103 0.7251 1.0722 40572TIP3 OH278289 11.027 0.516 1.237 -0.1169 -0.3145 -0.6325 40572TIP3 H178290 11.006 0.609 1.230 -1.8516 -0.7235 -1.4597 40572TIP3 H278291 11.112 0.514 1.281 -0.1653 1.6409 -0.3437 40573TIP3 OH278292 3.250 11.321 11.690 0.3421 0.1839 0.6569 40573TIP3 H178293 3.331 11.312 11.640 1.3922 -0.5338 2.4171 40573TIP3 H278294 3.198 11.384 11.639 0.0038 -2.6797 -2.9627 40574TIP3 OH278295 6.003 5.336 0.682 0.2852 -0.5098 0.4065 40574TIP3 H178296 5.912 5.312 0.701 0.1193 0.6858 1.2732 40574TIP3 H278297 6.004 5.359 0.589 -0.3206 -0.4603 0.4119 40575TIP3 OH278298 3.620 8.490 1.494 0.1654 0.3048 -0.1853 40575TIP3 H178299 3.684 8.420 1.507 1.0774 1.0700 -0.4709 40575TIP3 H278300 3.568 8.460 1.419 -1.2998 -1.3510 1.3868 40576TIP3 OH278301 3.949 3.628 4.182 0.0184 0.0450 0.5032 40576TIP3 H178302 3.918 3.589 4.264 -1.3870 -0.9836 -0.4712 40576TIP3 H278303 3.998 3.558 4.139 -2.5740 -0.8667 -1.2873 40577TIP3 OH278304 2.632 0.753 4.756 0.5110 0.5553 -0.0354 40577TIP3 H178305 2.657 0.837 4.718 -0.6753 1.4594 1.0981 40577TIP3 H278306 2.544 0.767 4.791 1.3977 -0.2540 2.7940 40578TIP3 OH278307 5.094 5.424 3.829 -0.1799 -0.5424 -0.5232 40578TIP3 H178308 5.070 5.454 3.917 1.4678 1.6851 -0.7470 40578TIP3 H278309 5.151 5.348 3.844 -0.1030 -0.3249 0.3241 40579TIP3 OH278310 5.685 11.376 1.884 0.4907 0.5027 0.0776 40579TIP3 H178311 5.696 11.329 1.801 1.1473 0.2155 0.3196 40579TIP3 H278312 5.673 11.306 1.949 0.5154 0.7112 0.3044 40580TIP3 OH278313 9.868 7.087 4.321 -0.2567 -0.8101 -0.7953 40580TIP3 H178314 9.862 7.081 4.417 -1.8850 -1.8155 -0.9221 40580TIP3 H278315 9.848 6.999 4.291 1.2273 -0.7499 -2.0647 40581TIP3 OH278316 8.274 2.382 4.033 -0.1247 0.6049 -0.2656 40581TIP3 H178317 8.330 2.359 4.108 0.5287 -0.1693 -0.9701 40581TIP3 H278318 8.277 2.305 3.976 -1.3413 0.8271 -0.6749 40582TIP3 OH278319 3.770 3.328 4.603 0.1640 -0.2449 -0.1591 40582TIP3 H178320 3.688 3.323 4.552 -0.1800 -0.1588 0.3785 40582TIP3 H278321 3.741 3.323 4.694 0.7791 -0.3921 0.0256 40583TIP3 OH278322 6.255 4.788 3.484 0.0530 -0.3230 -0.0658 40583TIP3 H178323 6.190 4.718 3.479 -1.1544 0.7907 -0.1346 40583TIP3 H278324 6.234 4.836 3.564 -2.4567 3.1004 -2.4989 40584TIP3 OH278325 10.843 10.417 1.298 0.2288 -0.2099 -0.1330 40584TIP3 H178326 10.790 10.455 1.228 -0.8344 -1.4519 -0.0449 40584TIP3 H278327 10.923 10.469 1.298 -0.9533 1.7163 -0.3067 40585TIP3 OH278328 2.890 9.679 2.746 -0.1543 -0.4069 -0.2493 40585TIP3 H178329 2.864 9.604 2.692 -1.4717 0.5820 -1.0738 40585TIP3 H278330 2.955 9.645 2.807 -1.0202 -2.3117 -0.3332 40586TIP3 OH278331 8.830 7.381 1.944 -0.4167 -0.2245 -0.7172 40586TIP3 H178332 8.918 7.343 1.945 -0.2345 0.1770 0.5658 40586TIP3 H278333 8.806 7.383 1.852 0.5872 -1.1012 -1.0213 40587TIP3 OH278334 0.417 7.343 11.269 -0.2861 0.3234 0.3240 40587TIP3 H178335 0.350 7.312 11.331 -1.8427 0.9601 -0.9623 40587TIP3 H278336 0.389 7.432 11.247 1.1637 0.7068 -0.0397 40588TIP3 OH278337 1.757 7.618 2.598 0.7288 -0.5073 -0.4119 40588TIP3 H178338 1.662 7.624 2.610 0.2247 -1.5099 -3.1193 40588TIP3 H278339 1.786 7.709 2.595 -0.3372 -0.1541 -0.6716 40589TIP3 OH278340 8.922 6.494 0.862 -0.3301 -0.2819 -0.2556 40589TIP3 H178341 8.831 6.523 0.858 -0.4268 -0.5643 -0.0968 40589TIP3 H278342 8.951 6.491 0.771 -0.2354 0.5834 -0.2598 40590TIP3 OH278343 3.545 6.890 2.169 -0.1947 0.1345 0.6499 40590TIP3 H178344 3.616 6.914 2.228 -0.2829 0.9771 0.4240 40590TIP3 H278345 3.481 6.846 2.226 0.3561 -0.3448 0.9094 40591TIP3 OH278346 6.278 10.701 12.358 0.5951 0.0691 0.0380 40591TIP3 H178347 6.205 10.747 12.316 0.0176 0.2647 1.1843 40591TIP3 H278348 6.270 10.725 12.451 1.6979 -0.4812 0.2867 40592TIP3 OH278349 9.270 3.465 13.148 -0.0393 0.2592 -0.6329 40592TIP3 H178350 9.361 3.492 13.156 -0.2399 0.6485 0.5442 40592TIP3 H278351 9.272 3.370 13.160 -0.0075 0.5101 1.7913 40593TIP3 OH278352 6.473 2.131 2.997 0.0045 0.7514 -0.1172 40593TIP3 H178353 6.521 2.051 2.973 -0.4335 0.5146 -0.2201 40593TIP3 H278354 6.396 2.129 2.940 0.3498 1.6214 -0.6385 40594TIP3 OH278355 3.154 5.364 13.614 0.0559 0.3510 0.0012 40594TIP3 H178356 3.128 5.341 13.524 0.9974 -1.4221 0.1302 40594TIP3 H278357 3.088 5.321 13.669 1.3524 -1.5047 0.2191 40595TIP3 OH278358 6.003 0.383 11.886 -0.0748 -0.4682 0.0705 40595TIP3 H178359 6.034 0.312 11.942 -2.5654 -1.1417 0.7072 40595TIP3 H278360 6.079 0.440 11.875 1.5821 -2.4461 0.7652 40596TIP3 OH278361 1.715 4.069 3.576 -0.6701 0.0039 -0.3029 40596TIP3 H178362 1.717 4.003 3.645 -0.0033 0.2315 -0.0963 40596TIP3 H278363 1.769 4.031 3.506 1.2027 1.0609 0.5076 40597TIP3 OH278364 4.815 8.801 3.524 0.1713 -0.3251 -0.1873 40597TIP3 H178365 4.775 8.804 3.436 0.0563 -1.4790 -0.1918 40597TIP3 H278366 4.902 8.763 3.509 1.2991 2.0928 -0.1648 40598TIP3 OH278367 3.527 10.910 0.783 -0.4946 -0.2544 -0.1255 40598TIP3 H178368 3.449 10.930 0.835 -0.2139 -0.8656 0.5458 40598TIP3 H278369 3.501 10.930 0.693 -0.7883 1.4558 0.2912 40599TIP3 OH278370 9.639 0.075 1.004 -0.2136 -0.0630 0.5477 40599TIP3 H178371 9.548 0.046 0.990 -0.3934 0.2991 0.9487 40599TIP3 H278372 9.667 0.107 0.919 -0.9750 1.2201 0.7461 40600TIP3 OH278373 5.055 8.153 0.402 -0.1351 0.3539 -0.0450 40600TIP3 H178374 5.000 8.181 0.476 -0.1652 1.4982 -0.4847 40600TIP3 H278375 4.993 8.136 0.331 0.0414 1.6708 -0.5503 40601TIP3 OH278376 5.384 7.156 1.452 0.6998 0.4119 0.0419 40601TIP3 H178377 5.407 7.063 1.449 -0.4752 0.1110 -0.4019 40601TIP3 H278378 5.348 7.174 1.365 0.3318 1.1194 0.3369 40602TIP3 OH278379 10.805 8.192 1.401 0.1515 0.1170 0.3186 40602TIP3 H178380 10.802 8.157 1.490 0.1012 1.0341 0.6881 40602TIP3 H278381 10.765 8.123 1.347 1.4501 -1.0343 0.7873 40603TIP3 OH278382 11.561 5.592 0.715 -0.4531 -0.3147 -0.4657 40603TIP3 H178383 11.649 5.557 0.699 -0.5821 -0.8425 -0.0235 40603TIP3 H278384 11.533 5.626 0.630 1.4140 2.7178 -0.0077 40604TIP3 OH278385 8.698 11.308 5.188 0.0054 0.7807 -0.2344 40604TIP3 H178386 8.681 11.214 5.189 4.0853 -0.1460 -0.0013 40604TIP3 H278387 8.723 11.327 5.098 -0.9655 1.7203 -0.3230 40605TIP3 OH278388 7.509 1.266 3.134 0.0324 0.2845 0.3198 40605TIP3 H178389 7.551 1.215 3.064 -0.4305 0.3192 0.0128 40605TIP3 H278390 7.505 1.355 3.100 1.0184 0.5863 0.9367 40606TIP3 OH278391 10.185 1.417 2.268 0.2052 -0.0991 -0.4077 40606TIP3 H178392 10.124 1.468 2.213 1.5033 1.4419 -0.4852 40606TIP3 H278393 10.271 1.434 2.230 0.9084 -0.6815 0.8703 40607TIP3 OH278394 1.266 3.516 1.805 -0.4027 -0.1314 0.4185 40607TIP3 H178395 1.318 3.588 1.839 -1.2925 0.1178 1.3061 40607TIP3 H278396 1.311 3.489 1.725 -1.2031 2.7834 -1.1293 40608TIP3 OH278397 8.321 1.854 0.999 -0.2199 -0.0832 -0.4360 40608TIP3 H178398 8.295 1.911 0.926 2.2118 0.7784 -0.7319 40608TIP3 H278399 8.367 1.781 0.957 0.2021 -0.1720 0.1639 40609TIP3 OH278400 9.755 7.714 4.245 0.4751 0.4072 -0.0006 40609TIP3 H178401 9.798 7.657 4.308 1.1522 1.7149 0.7562 40609TIP3 H278402 9.666 7.726 4.279 0.4943 0.2112 0.1145 40610TIP3 OH278403 0.400 9.291 3.331 0.3595 -0.0617 0.3732 40610TIP3 H178404 0.326 9.351 3.336 -0.6913 -1.3623 1.0969 40610TIP3 H278405 0.373 9.225 3.267 1.6924 0.4429 -0.7778 40611TIP3 OH278406 4.336 0.455 1.034 -0.0655 -0.4810 0.3147 40611TIP3 H178407 4.266 0.390 1.026 0.8846 -1.6944 1.3749 40611TIP3 H278408 4.305 0.531 0.986 -1.7575 -1.2847 0.0952 40612TIP3 OH278409 9.308 8.549 0.848 0.8760 0.8641 -0.0769 40612TIP3 H178410 9.274 8.477 0.796 1.4100 0.2568 0.3923 40612TIP3 H278411 9.403 8.544 0.838 1.0586 0.1393 1.6836 40613TIP3 OH278412 6.774 11.169 3.560 -0.3221 -0.0481 -0.0520 40613TIP3 H178413 6.757 11.233 3.490 0.8220 -1.2196 -1.4634 40613TIP3 H278414 6.728 11.090 3.532 -0.3156 -0.3728 0.8185 40614TIP3 OH278415 6.212 5.552 3.131 -0.3026 -0.0837 0.1057 40614TIP3 H178416 6.131 5.538 3.180 -2.5525 2.6840 -2.4642 40614TIP3 H278417 6.255 5.626 3.174 -0.4903 0.1124 -0.0416 40615TIP3 OH278418 9.204 11.549 0.102 -0.2290 -0.5644 -0.9631 40615TIP3 H178419 9.235 11.612 0.037 -0.5646 0.0222 -0.5683 40615TIP3 H278420 9.200 11.599 0.184 0.2140 -1.2999 -0.4856 40616TIP3 OH278421 6.524 7.929 11.939 -0.3379 0.3444 0.1569 40616TIP3 H178422 6.554 7.867 11.873 -1.4757 -0.4246 0.3211 40616TIP3 H278423 6.461 7.984 11.892 0.4653 1.2268 0.0792 40617TIP3 OH278424 7.698 4.619 3.842 0.5644 0.6571 0.2322 40617TIP3 H178425 7.719 4.525 3.835 1.4264 0.8116 0.6587 40617TIP3 H278426 7.758 4.661 3.781 -1.4131 0.7599 -1.8071 40618TIP3 OH278427 9.017 7.377 11.526 -0.2942 -0.2911 -0.2381 40618TIP3 H178428 8.931 7.418 11.537 0.1674 0.5049 0.4794 40618TIP3 H278429 9.014 7.298 11.580 0.5182 1.4241 2.4886 40619TIP3 OH278430 7.180 6.314 2.655 0.0927 0.1227 -0.3101 40619TIP3 H178431 7.271 6.343 2.661 0.0646 0.0699 0.3865 40619TIP3 H278432 7.172 6.246 2.722 -0.0055 -1.0969 -1.5223 40620TIP3 OH278433 5.359 1.024 4.065 0.0844 0.1009 -1.0947 40620TIP3 H178434 5.452 1.046 4.074 0.1117 -0.5515 0.4194 40620TIP3 H278435 5.355 0.970 3.986 1.4539 -2.1170 0.2365 40621TIP3 OH278436 4.698 7.578 0.287 -0.1641 0.4147 -0.6134 40621TIP3 H178437 4.620 7.603 0.236 -0.2683 -0.0733 -0.6963 40621TIP3 H278438 4.666 7.514 0.350 -0.0094 0.9233 -0.0036 40622TIP3 OH278439 9.212 2.609 2.543 0.3584 0.4379 0.2858 40622TIP3 H178440 9.191 2.691 2.587 -2.1835 -0.6638 1.3653 40622TIP3 H278441 9.213 2.631 2.450 -1.3038 1.5474 0.4864 40623TIP3 OH278442 11.084 11.211 1.288 0.3296 0.0133 -0.2597 40623TIP3 H178443 11.165 11.255 1.262 -0.9237 1.3899 -2.0630 40623TIP3 H278444 11.094 11.122 1.257 1.5947 -0.1651 0.5784 40624TIP3 OH278445 7.580 10.964 0.396 -0.4360 -0.0169 -0.6130 40624TIP3 H178446 7.557 11.057 0.403 -1.3723 -0.2854 0.0324 40624TIP3 H278447 7.525 10.921 0.461 2.2142 -0.6824 1.3397 40625TIP3 OH278448 1.635 0.045 4.657 -0.0925 0.0773 0.0036 40625TIP3 H178449 1.667 0.135 4.659 -3.0006 1.6107 -5.3722 40625TIP3 H278450 1.579 0.038 4.735 2.6307 1.5985 2.3127 40626TIP3 OH278451 1.099 6.015 3.724 0.0287 -0.7018 -0.5912 40626TIP3 H178452 1.136 6.048 3.643 -1.0123 4.0443 0.5828 40626TIP3 H278453 1.008 5.995 3.702 -0.3244 0.8198 -0.6189 40627TIP3 OH278454 2.237 4.027 12.881 0.2137 -0.4402 -0.2471 40627TIP3 H178455 2.228 3.964 12.952 1.4222 -0.3432 0.0044 40627TIP3 H278456 2.202 4.109 12.916 1.6080 -0.1692 0.5597 40628TIP3 OH278457 8.050 6.209 2.852 0.2341 -0.3827 -0.4675 40628TIP3 H178458 7.969 6.260 2.851 0.3264 -0.0194 2.4805 40628TIP3 H278459 8.034 6.141 2.917 2.1117 -0.6475 -0.2450 40629TIP3 OH278460 3.818 7.582 1.859 -0.5725 0.3332 0.3451 40629TIP3 H178461 3.747 7.576 1.922 0.0852 -4.2118 0.9985 40629TIP3 H278462 3.897 7.591 1.912 -0.3601 3.1337 -0.2844 40630TIP3 OH278463 2.885 2.957 4.014 0.0023 -0.2861 -0.9216 40630TIP3 H178464 2.811 2.897 4.021 -0.4363 0.3679 0.2978 40630TIP3 H278465 2.853 3.029 3.960 0.9853 -1.7559 -3.6464 40631TIP3 OH278466 10.431 8.623 9.521 0.5372 -0.6780 0.2476 40631TIP3 H178467 10.512 8.604 9.569 0.4005 -1.2043 0.2760 40631TIP3 H278468 10.409 8.712 9.546 2.0028 0.0835 -1.0441 40632TIP3 OH278469 6.455 8.525 2.399 0.5978 0.2804 -0.1191 40632TIP3 H178470 6.461 8.477 2.317 1.6830 0.1647 0.0146 40632TIP3 H278471 6.362 8.547 2.407 0.3215 -0.5293 -0.8993 40633TIP3 OH278472 0.317 8.897 12.576 0.1541 0.0495 0.6915 40633TIP3 H178473 0.389 8.841 12.604 0.7800 0.3306 -0.3024 40633TIP3 H278474 0.310 8.882 12.482 -0.4198 0.7849 0.6088 40634TIP3 OH278475 11.354 4.130 11.007 0.1416 -0.3354 -0.0609 40634TIP3 H178476 11.376 4.151 11.098 0.3469 -1.4888 0.1601 40634TIP3 H278477 11.438 4.110 10.965 -0.2440 -4.0001 0.5969 40635TIP3 OH278478 6.790 0.174 11.908 0.1584 0.0735 -0.0184 40635TIP3 H178479 6.698 0.149 11.905 0.2304 -0.4400 1.3247 40635TIP3 H278480 6.795 0.241 11.975 0.6891 0.4648 -0.4440 40636TIP3 OH278481 2.988 1.403 4.633 -0.4974 -0.1497 1.0201 40636TIP3 H178482 2.935 1.351 4.572 -0.5464 0.1927 0.7660 40636TIP3 H278483 3.071 1.415 4.588 -1.2034 1.7869 0.1306 40637TIP3 OH278484 0.038 8.804 2.516 -0.2529 0.1239 -0.6658 40637TIP3 H178485 0.038 8.809 2.421 0.2285 -1.1283 -0.7438 40637TIP3 H278486 0.065 8.892 2.544 -1.5327 0.8600 -1.6253 40638TIP3 OH278487 5.615 7.425 2.955 -0.2707 -0.0258 -0.6392 40638TIP3 H178488 5.601 7.416 2.861 0.4809 0.7666 -0.8438 40638TIP3 H278489 5.527 7.433 2.992 -0.5196 2.7020 -1.6234 40639TIP3 OH278490 7.281 11.505 11.650 0.4717 -0.5168 0.1458 40639TIP3 H178491 7.370 11.501 11.683 -0.2046 -1.7113 1.9594 40639TIP3 H278492 7.255 11.597 11.663 0.3793 -0.8244 2.7099 40640TIP3 OH278493 9.306 9.277 9.998 -0.2993 0.3584 -0.6160 40640TIP3 H178494 9.272 9.307 9.914 0.5373 0.2979 -0.9824 40640TIP3 H278495 9.377 9.338 10.018 -0.7126 0.5769 0.2126 40641TIP3 OH278496 10.975 7.403 9.288 0.2652 -0.0034 -0.2351 40641TIP3 H178497 11.055 7.377 9.334 0.4055 3.4472 1.9142 40641TIP3 H278498 10.904 7.379 9.348 0.1122 0.9368 -0.0192 40642TIP3 OH278499 8.866 8.625 0.570 -0.6713 -0.2163 0.1128 40642TIP3 H178500 8.882 8.602 0.478 1.6514 1.3858 0.0311 40642TIP3 H278501 8.808 8.700 0.566 0.6729 0.8506 -0.1860 40643TIP3 OH278502 9.750 4.033 3.004 -0.3577 -0.7285 -0.1929 40643TIP3 H178503 9.756 3.980 2.924 1.0726 -1.3373 0.2801 40643TIP3 H278504 9.841 4.057 3.023 -0.7045 -0.3825 1.1065 40644TIP3 OH278505 7.530 10.019 1.926 0.2423 -0.1843 -0.3357 40644TIP3 H178506 7.525 9.960 1.851 1.7570 0.1684 -0.7398 40644TIP3 H278507 7.488 10.099 1.897 -0.4216 -0.5174 -0.3170 40645TIP3 OH278508 9.821 5.759 9.155 0.5291 0.0270 0.2266 40645TIP3 H178509 9.727 5.776 9.165 -0.0127 -2.4414 0.0383 40645TIP3 H278510 9.855 5.761 9.244 0.2672 0.7352 0.3173 40646TIP3 OH278511 5.168 8.739 9.365 -0.7547 -0.6236 -0.0962 40646TIP3 H178512 5.210 8.781 9.440 -2.8758 0.7478 0.4047 40646TIP3 H278513 5.183 8.645 9.379 -1.0769 -0.4183 2.0508 40647TIP3 OH278514 7.969 3.330 3.201 0.0991 -0.3225 -0.3036 40647TIP3 H178515 7.921 3.363 3.277 -0.2159 0.7127 -0.9372 40647TIP3 H278516 8.061 3.328 3.230 -0.1564 -1.2152 0.5243 40648TIP3 OH278517 10.057 10.319 0.551 0.1737 0.4337 0.2316 40648TIP3 H178518 9.985 10.281 0.601 0.4964 -0.8128 -0.2155 40648TIP3 H278519 10.018 10.342 0.466 -0.1389 1.6249 0.6733 40649TIP3 OH278520 8.051 2.416 10.966 -0.0883 -0.1399 -0.5072 40649TIP3 H178521 8.023 2.408 11.057 0.0598 -0.4084 -0.4840 40649TIP3 H278522 8.080 2.506 10.957 2.0788 -0.7038 0.3347 40650TIP3 OH278523 8.275 3.528 2.424 0.2709 -0.1192 0.4522 40650TIP3 H178524 8.221 3.581 2.365 0.6365 0.2535 0.4534 40650TIP3 H278525 8.224 3.447 2.435 -0.0378 0.0082 0.0261 40651TIP3 OH278526 0.832 5.542 0.361 -0.0179 0.6173 -0.2915 40651TIP3 H178527 0.783 5.463 0.337 0.6303 -0.5808 1.9808 40651TIP3 H278528 0.847 5.532 0.455 1.2211 2.8520 -0.1964 40652TIP3 OH278529 6.131 6.786 12.849 0.1273 0.1427 -0.5943 40652TIP3 H178530 6.166 6.857 12.904 -1.4497 0.3874 0.1336 40652TIP3 H278531 6.037 6.800 12.849 -0.4538 -2.8844 0.9364 40653TIP3 OH278532 5.416 5.009 2.159 0.0267 -0.5581 0.0360 40653TIP3 H178533 5.476 5.011 2.233 1.1861 -0.7151 -0.8726 40653TIP3 H278534 5.329 4.999 2.198 0.6365 -0.8203 1.3543 40654TIP3 OH278535 9.492 1.734 12.810 -0.1475 -0.9827 0.1537 40654TIP3 H178536 9.541 1.694 12.738 0.5614 -1.8886 1.1066 40654TIP3 H278537 9.425 1.669 12.831 -2.3006 0.5189 -1.5876 40655TIP3 OH278538 6.970 4.297 4.833 0.3398 0.3949 -0.3409 40655TIP3 H178539 7.042 4.235 4.837 0.3910 0.4820 0.0836 40655TIP3 H278540 6.945 4.312 4.924 -0.3703 0.1873 -0.4985 40656TIP3 OH278541 6.043 9.588 2.546 -0.7427 0.1727 0.6084 40656TIP3 H178542 5.988 9.661 2.575 -0.0006 1.1127 -0.2700 40656TIP3 H278543 6.096 9.565 2.623 0.3133 1.7899 0.3975 40657TIP3 OH278544 8.855 2.970 0.515 0.1691 0.2967 0.1212 40657TIP3 H178545 8.786 3.007 0.461 -0.7860 -0.9351 0.4469 40657TIP3 H278546 8.822 2.978 0.605 0.1923 -0.7745 0.2398 40658TIP3 OH278547 11.117 10.822 1.492 -0.6375 0.9227 0.2284 40658TIP3 H178548 11.128 10.879 1.416 -1.4500 -0.7385 -1.1959 40658TIP3 H278549 11.197 10.836 1.544 -0.0573 2.0820 -0.9180 40659TIP3 OH278550 6.259 6.735 1.613 -0.0777 -0.3244 0.1798 40659TIP3 H178551 6.328 6.675 1.642 1.4034 1.2237 0.0411 40659TIP3 H278552 6.228 6.698 1.530 1.0009 -0.7627 -0.0418 40660TIP3 OH278553 6.574 10.339 0.704 0.4919 0.2428 -0.0795 40660TIP3 H178554 6.665 10.311 0.692 0.1057 -1.5158 0.7372 40660TIP3 H278555 6.531 10.316 0.621 -0.1931 -3.5097 1.0933 40661TIP3 OH278556 4.828 10.377 1.608 -0.0180 -0.0465 0.4424 40661TIP3 H178557 4.880 10.348 1.534 -1.3491 -1.1416 -0.0951 40661TIP3 H278558 4.798 10.297 1.650 -1.1085 0.5384 0.8400 40662TIP3 OH278559 4.773 4.385 12.871 0.1963 -0.5368 -0.4175 40662TIP3 H178560 4.825 4.313 12.836 1.2855 -0.0958 0.2709 40662TIP3 H278561 4.831 4.430 12.931 -1.1559 -0.3653 0.8166 40663TIP3 OH278562 8.848 7.922 3.083 0.2773 0.3147 0.3021 40663TIP3 H178563 8.882 7.856 3.024 -0.3855 0.9429 -0.8178 40663TIP3 H278564 8.917 7.936 3.148 1.5340 0.4969 -1.0445 40664TIP3 OH278565 1.069 10.058 3.577 -0.0468 -0.2087 -0.1472 40664TIP3 H178566 1.015 10.137 3.574 -0.0911 -0.0247 2.6413 40664TIP3 H278567 1.009 9.990 3.609 0.4230 -0.9723 -0.8563 40665TIP3 OH278568 5.942 10.178 13.102 -0.4993 0.2194 -0.0531 40665TIP3 H178569 6.024 10.129 13.094 -1.1614 -0.8730 -0.4334 40665TIP3 H278570 5.941 10.237 13.027 0.3676 0.9156 0.4698 40666TIP3 OH278571 0.961 8.767 13.144 0.6610 0.3963 -0.3021 40666TIP3 H178572 0.922 8.685 13.174 2.4929 -0.7948 -0.9784 40666TIP3 H278573 0.973 8.754 13.050 -1.9742 2.7584 -1.1040 40667TIP3 OH278574 10.307 8.123 3.704 0.2475 0.1828 -0.4578 40667TIP3 H178575 10.244 8.072 3.755 0.0243 -0.5713 -1.4560 40667TIP3 H278576 10.284 8.106 3.613 1.6879 0.1659 -0.8476 40668TIP3 OH278577 3.249 6.295 13.260 -0.0483 0.4238 0.4718 40668TIP3 H178578 3.300 6.283 13.180 1.1797 -1.1701 1.4302 40668TIP3 H278579 3.174 6.236 13.250 -0.0379 0.4259 0.3851 40669TIP3 OH278580 0.739 6.110 4.937 -0.2600 0.1439 0.4734 40669TIP3 H178581 0.780 6.195 4.949 2.0102 -1.0459 2.0885 40669TIP3 H278582 0.798 6.049 4.982 -2.7110 -2.0575 0.9408 40670TIP3 OH278583 5.935 2.837 4.357 0.4849 0.3112 0.0975 40670TIP3 H178584 5.887 2.834 4.275 0.5600 0.5533 0.0437 40670TIP3 H278585 5.894 2.770 4.412 0.9820 -0.4357 -0.4314 40671TIP3 OH278586 2.579 9.991 2.060 0.0102 0.0019 0.7643 40671TIP3 H178587 2.597 9.963 1.970 -1.7896 1.2663 -0.0351 40671TIP3 H278588 2.570 9.909 2.108 -2.1663 -0.8447 -0.9035 40672TIP3 OH278589 6.808 2.165 2.182 -0.3797 0.2499 -0.0270 40672TIP3 H178590 6.842 2.213 2.107 -1.3442 1.7363 0.4313 40672TIP3 H278591 6.713 2.174 2.175 -0.4810 1.0765 1.7320 40673TIP3 OH278592 6.755 5.654 2.751 -0.0323 -0.2367 -0.0468 40673TIP3 H178593 6.848 5.660 2.733 -0.2924 -1.4448 -2.1213 40673TIP3 H278594 6.719 5.737 2.719 0.4485 0.9214 2.1913 40674TIP3 OH278595 9.113 3.905 13.255 -0.6317 0.2156 -0.0885 40674TIP3 H178596 9.197 3.865 13.233 -0.1262 1.2284 -0.0675 40674TIP3 H278597 9.128 3.999 13.247 -1.1903 0.5255 1.8459 40675TIP3 OH278598 10.698 1.360 0.041 -0.2785 -0.1191 0.1206 40675TIP3 H178599 10.724 1.289 -0.018 2.3785 0.5491 0.3526 40675TIP3 H278600 10.673 1.432 -0.016 2.7341 0.6912 -0.3969 40676TIP3 OH278601 9.294 4.254 2.943 0.3123 -0.4574 0.1409 40676TIP3 H178602 9.266 4.197 3.015 -0.0326 -0.3190 0.1161 40676TIP3 H278603 9.215 4.299 2.916 0.5143 -0.2390 -0.0870 40677TIP3 OH278604 7.596 4.629 2.653 -0.3034 0.2283 0.0305 40677TIP3 H178605 7.510 4.666 2.674 -0.7764 -1.7307 1.8205 40677TIP3 H278606 7.650 4.646 2.730 -0.1049 -1.4164 0.2926 40678TIP3 OH278607 0.870 5.943 2.308 0.4700 -0.0151 -0.1493 40678TIP3 H178608 0.811 6.017 2.325 -1.2125 -1.6486 1.4826 40678TIP3 H278609 0.826 5.893 2.239 -0.1164 -1.2458 1.0832 40679TIP3 OH278610 11.170 8.372 13.583 0.4974 0.1984 -0.0398 40679TIP3 H178611 11.187 8.462 13.555 0.5023 0.4333 0.6919 40679TIP3 H278612 11.189 8.319 13.505 -0.0515 0.8694 -0.6510 40680TIP3 OH278613 11.197 10.391 3.926 0.0704 0.1847 0.4684 40680TIP3 H178614 11.128 10.455 3.942 2.4758 2.7091 1.6575 40680TIP3 H278615 11.215 10.397 3.832 -2.5803 -2.0631 -0.3115 40681TIP3 OH278616 4.651 9.852 1.906 0.2416 -0.1092 0.3883 40681TIP3 H178617 4.630 9.858 1.813 -2.1176 -1.7866 0.7081 40681TIP3 H278618 4.745 9.869 1.911 0.3127 0.7017 -2.1842 40682TIP3 OH278619 6.525 0.675 3.195 0.4095 -0.3970 -0.1689 40682TIP3 H178620 6.532 0.646 3.104 -0.7438 0.4351 -0.5468 40682TIP3 H278621 6.602 0.730 3.208 1.5962 -2.0274 -0.0289 40683TIP3 OH278622 6.353 8.812 4.444 -0.1996 0.0469 0.4475 40683TIP3 H178623 6.448 8.824 4.433 -0.3208 -0.7804 -2.2501 40683TIP3 H278624 6.335 8.842 4.533 2.4309 1.1755 0.6857 40684TIP3 OH278625 4.605 4.136 4.116 0.2400 0.6614 -0.1833 40684TIP3 H178626 4.584 4.222 4.152 1.8701 0.8096 0.4961 40684TIP3 H278627 4.697 4.143 4.090 2.1973 -2.3394 4.6624 40685TIP3 OH278628 0.916 3.602 1.272 0.3080 0.1062 -0.2259 40685TIP3 H178629 0.900 3.696 1.265 2.5141 0.4288 -3.9479 40685TIP3 H278630 0.857 3.563 1.208 0.1839 -0.9288 0.5019 40686TIP3 OH278631 8.621 0.757 4.100 0.4212 0.0715 -0.4679 40686TIP3 H178632 8.664 0.680 4.139 0.2386 -0.6413 -1.6265 40686TIP3 H278633 8.678 0.830 4.124 0.9253 -0.5112 0.1598 40687TIP3 OH278634 6.184 4.544 2.148 0.0921 0.1255 0.3978 40687TIP3 H178635 6.192 4.540 2.053 -1.2515 0.6863 0.2333 40687TIP3 H278636 6.107 4.490 2.168 0.4753 -0.1388 1.1798 40688TIP3 OH278637 5.722 1.920 13.262 -0.4810 -0.0546 0.0662 40688TIP3 H178638 5.722 1.930 13.167 -1.0506 -1.9771 -0.1712 40688TIP3 H278639 5.629 1.913 13.286 -0.4407 1.8903 0.9806 40689TIP3 OH278640 9.925 1.482 2.461 -0.3282 0.9184 0.2571 40689TIP3 H178641 10.004 1.458 2.508 0.3309 2.6471 0.0885 40689TIP3 H278642 9.925 1.577 2.461 -2.2851 0.9597 0.0313 40690TIP3 OH278643 2.108 7.461 2.787 0.0768 0.3510 0.1113 40690TIP3 H178644 2.193 7.437 2.751 0.4770 1.0266 0.5970 40690TIP3 H278645 2.048 7.457 2.712 0.0246 -2.5071 0.2163 40691TIP3 OH278646 4.730 2.452 1.174 0.0361 -0.2567 0.8707 40691TIP3 H178647 4.789 2.377 1.185 -1.3390 -1.2501 1.8914 40691TIP3 H278648 4.734 2.471 1.080 2.0891 -0.1562 0.9329 40692TIP3 OH278649 10.384 2.142 12.764 -0.2213 -0.2261 0.0136 40692TIP3 H178650 10.295 2.166 12.737 -0.3805 -0.9018 -0.0750 40692TIP3 H278651 10.376 2.052 12.796 0.1568 0.1996 1.3555 40693TIP3 OH278652 10.777 3.933 2.016 -0.6846 -0.0778 0.0152 40693TIP3 H178653 10.830 3.859 2.044 -2.7024 -0.8064 2.1867 40693TIP3 H278654 10.709 3.895 1.960 -1.0248 0.3234 0.1540 40694TIP3 OH278655 8.990 0.804 1.140 0.6875 -0.1082 0.4836 40694TIP3 H178656 8.912 0.758 1.170 1.0964 -0.7297 0.6125 40694TIP3 H278657 9.052 0.734 1.119 0.2988 0.2524 -2.1969 40695TIP3 OH278658 10.206 9.513 12.953 -0.0619 0.3533 0.1230 40695TIP3 H178659 10.238 9.519 12.863 0.9458 1.3631 0.5092 40695TIP3 H278660 10.119 9.553 12.950 1.4656 4.0968 0.2161 40696TIP3 OH278661 10.899 2.529 4.424 -0.6357 -0.1922 -0.8830 40696TIP3 H178662 10.879 2.621 4.442 0.5617 0.1766 -1.3635 40696TIP3 H278663 10.931 2.495 4.507 0.1059 0.1597 -1.0230 40697TIP3 OH278664 0.209 5.022 3.825 0.1548 0.1836 -0.2965 40697TIP3 H178665 0.187 4.986 3.911 0.3347 0.8399 0.0309 40697TIP3 H278666 0.282 5.082 3.842 -0.0272 0.5708 -0.8529 40698TIP3 OH278667 3.507 1.541 5.392 0.3816 0.1234 -0.2899 40698TIP3 H178668 3.593 1.529 5.434 0.1587 -0.3929 0.0299 40698TIP3 H278669 3.517 1.621 5.340 0.3690 1.3305 1.5008 40699TIP3 OH278670 8.640 5.381 4.075 -0.4770 0.1525 0.1057 40699TIP3 H178671 8.734 5.388 4.060 -0.6614 -0.2452 -1.4988 40699TIP3 H278672 8.625 5.288 4.093 -0.5457 0.2554 0.6055 40700TIP3 OH278673 4.568 9.591 4.223 0.1402 0.4519 -0.2055 40700TIP3 H178674 4.654 9.620 4.254 0.3872 0.9452 -1.2913 40700TIP3 H278675 4.586 9.546 4.141 -0.3705 -1.8827 0.8811 40701TIP3 OH278676 9.850 10.259 2.356 -0.8413 -0.2706 -0.5732 40701TIP3 H178677 9.824 10.168 2.375 2.0174 -0.8919 0.8536 40701TIP3 H278678 9.836 10.306 2.438 0.9714 -0.2924 -0.2139 40702TIP3 OH278679 3.436 3.897 3.277 -0.1531 -0.3324 0.0152 40702TIP3 H178680 3.459 3.989 3.294 -0.6505 -0.2348 0.1753 40702TIP3 H278681 3.447 3.887 3.183 -1.1453 0.1928 -0.1672 40703TIP3 OH278682 2.562 7.017 3.328 -0.5222 -0.1878 -0.3905 40703TIP3 H178683 2.515 7.100 3.326 1.0667 0.7495 -1.6731 40703TIP3 H278684 2.619 7.024 3.405 1.4104 1.0551 -1.8272 40704TIP3 OH278685 2.196 11.354 4.767 -0.0791 0.2816 -0.0617 40704TIP3 H178686 2.107 11.319 4.771 -0.3350 0.8251 -0.7997 40704TIP3 H278687 2.192 11.435 4.818 0.1428 0.0054 0.3975 40705TIP3 OH278688 7.513 2.357 3.657 0.8473 0.1058 -0.0543 40705TIP3 H178689 7.584 2.348 3.593 1.0851 1.3853 -0.0116 40705TIP3 H278690 7.452 2.418 3.615 -1.1956 -2.3802 -0.8869 40706TIP3 OH278691 5.682 11.163 10.761 0.3473 0.8016 0.2376 40706TIP3 H178692 5.625 11.195 10.691 1.2442 -0.0848 -0.9448 40706TIP3 H278693 5.650 11.075 10.779 1.1738 0.3714 -0.2987 40707TIP3 OH278694 6.719 2.981 1.789 0.2771 0.0796 -0.4918 40707TIP3 H178695 6.792 2.958 1.846 0.7734 2.1697 -0.1905 40707TIP3 H278696 6.749 3.060 1.743 -2.0986 1.5139 0.2852 40708TIP3 OH278697 9.132 8.334 13.356 -0.4464 -0.0786 0.3542 40708TIP3 H178698 9.077 8.363 13.284 0.8971 0.7158 -0.4016 40708TIP3 H278699 9.103 8.245 13.375 -1.5128 0.0779 -0.4676 40709TIP3 OH278700 6.314 6.153 2.194 -0.6323 0.3420 0.3046 40709TIP3 H178701 6.280 6.226 2.247 -0.9654 1.2333 -1.0962 40709TIP3 H278702 6.404 6.142 2.225 -1.3291 -0.3328 2.2569 40710TIP3 OH278703 1.100 5.669 0.914 0.2488 0.2601 -0.5818 40710TIP3 H178704 1.021 5.663 0.967 -0.7757 2.2461 -1.7840 40710TIP3 H278705 1.171 5.672 0.977 -0.6222 -1.1609 0.5402 40711TIP3 OH278706 2.534 10.481 2.561 -0.5774 0.1920 0.1746 40711TIP3 H178707 2.520 10.568 2.599 -1.1339 0.6328 -0.9918 40711TIP3 H278708 2.569 10.499 2.474 -0.6146 -0.7557 -0.0408 40712TIP3 OH278709 0.243 10.098 4.275 0.3197 -0.0969 -0.4877 40712TIP3 H178710 0.196 10.097 4.358 2.1547 1.4492 0.6622 40712TIP3 H278711 0.331 10.128 4.298 1.0796 -0.2544 -2.9127 40713TIP3 OH278712 10.603 9.714 11.121 0.2975 0.5837 0.1923 40713TIP3 H178713 10.551 9.791 11.097 2.1795 1.7611 -0.2844 40713TIP3 H278714 10.670 9.748 11.180 0.1837 -1.0069 1.2840 40714TIP3 OH278715 8.309 1.535 1.923 0.3581 -0.4060 0.0521 40714TIP3 H178716 8.303 1.441 1.940 0.8238 -0.6770 -1.1980 40714TIP3 H278717 8.367 1.568 1.991 -1.2463 -0.6708 1.6529 40715TIP3 OH278718 0.767 7.479 2.304 -0.5769 0.5986 -0.3962 40715TIP3 H178719 0.807 7.396 2.329 0.3225 0.9030 -0.7516 40715TIP3 H278720 0.726 7.461 2.219 1.6924 1.0524 -1.6986 40716TIP3 OH278721 5.927 2.494 3.976 -0.4884 -0.4765 -0.5582 40716TIP3 H178722 5.949 2.414 3.928 -0.2265 -0.3166 -0.7062 40716TIP3 H278723 6.012 2.534 3.995 -0.5805 -0.5777 0.1030 40717TIP3 OH278724 1.156 10.194 4.328 -0.7312 -0.5572 0.4364 40717TIP3 H178725 1.079 10.249 4.345 -0.8978 -1.1983 1.8898 40717TIP3 H278726 1.136 10.151 4.245 -0.6672 1.4198 -0.6816 40718TIP3 OH278727 0.441 2.210 4.107 0.3517 -0.1682 -0.5390 40718TIP3 H178728 0.403 2.159 4.179 -0.4453 0.3834 -0.5503 40718TIP3 H278729 0.378 2.201 4.035 0.4942 0.3411 -0.7365 40719TIP3 OH278730 8.863 7.875 13.241 0.2552 0.0509 0.6068 40719TIP3 H178731 8.806 7.887 13.317 0.6635 -1.4279 1.1874 40719TIP3 H278732 8.913 7.796 13.261 1.6537 0.6238 -0.4214 40720TIP3 OH278733 2.803 2.145 0.748 0.3859 -0.3251 0.3254 40720TIP3 H178734 2.771 2.220 0.797 0.2170 -0.8811 1.0867 40720TIP3 H278735 2.767 2.069 0.794 1.6423 -0.9211 0.3681 40721TIP3 OH278736 6.487 7.984 13.464 0.1657 0.6128 0.0681 40721TIP3 H178737 6.448 7.963 13.379 -0.1300 -0.6039 0.4823 40721TIP3 H278738 6.416 8.023 13.514 -0.5539 -1.4475 0.7641 40722TIP3 OH278739 0.648 5.378 4.261 0.1253 -0.3458 0.1710 40722TIP3 H178740 0.644 5.449 4.325 -3.0933 0.5534 -0.8422 40722TIP3 H278741 0.697 5.415 4.187 3.0242 -1.0783 1.5534 40723TIP3 OH278742 2.229 7.726 9.106 0.0153 0.5954 -0.6007 40723TIP3 H178743 2.150 7.748 9.057 -0.9768 -1.8845 -0.2505 40723TIP3 H278744 2.277 7.666 9.049 1.0898 1.1260 -0.3014 40724TIP3 OH278745 0.792 9.766 0.546 0.3941 -0.6522 -0.7735 40724TIP3 H178746 0.753 9.679 0.534 -0.4664 -0.2470 -1.0309 40724TIP3 H278747 0.727 9.814 0.598 1.3489 -0.4887 0.3138 40725TIP3 OH278748 10.482 8.440 2.966 0.1908 0.4384 0.8529 40725TIP3 H178749 10.448 8.466 3.051 -1.0106 -1.2708 0.9380 40725TIP3 H278750 10.532 8.359 2.983 1.5272 1.0815 0.1958 40726TIP3 OH278751 2.678 5.371 10.808 -0.2450 -0.1165 0.6438 40726TIP3 H178752 2.649 5.364 10.899 2.3327 -1.2998 1.4693 40726TIP3 H278753 2.732 5.293 10.794 0.7752 0.8629 -1.3769 40727TIP3 OH278754 9.184 5.236 2.630 0.0551 0.1700 -0.0287 40727TIP3 H178755 9.245 5.306 2.607 2.2802 -0.8040 2.4527 40727TIP3 H278756 9.121 5.277 2.690 0.6103 0.3432 0.4438 40728TIP3 OH278757 1.226 7.044 1.371 0.4719 -1.1646 0.6907 40728TIP3 H178758 1.275 7.041 1.453 0.8366 0.0375 0.5217 40728TIP3 H278759 1.243 7.131 1.335 -1.6707 -0.7445 0.5594 40729TIP3 OH278760 9.338 9.073 4.625 -0.7220 0.4017 -0.1835 40729TIP3 H178761 9.372 9.017 4.694 1.3644 1.8090 0.0148 40729TIP3 H278762 9.248 9.093 4.652 -0.1163 0.5364 1.9170 40730TIP3 OH278763 7.589 7.271 2.814 -0.9371 0.0475 -0.4325 40730TIP3 H178764 7.673 7.273 2.861 -0.2283 0.4405 -1.6857 40730TIP3 H278765 7.555 7.360 2.823 -0.3167 0.4094 -1.4786 40731TIP3 OH278766 8.319 10.589 4.033 0.5072 -0.3157 0.1749 40731TIP3 H178767 8.408 10.611 4.062 0.4853 1.1353 -0.7680 40731TIP3 H278768 8.314 10.623 3.944 -1.2102 0.2472 0.4595 40732TIP3 OH278769 1.492 8.141 13.130 0.3287 -0.4189 -0.5971 40732TIP3 H178770 1.461 8.107 13.046 0.0013 -1.0748 -0.2197 40732TIP3 H278771 1.437 8.098 13.196 0.9962 -0.3920 -0.0030 40733TIP3 OH278772 9.073 2.270 2.737 0.1306 0.1340 -0.5130 40733TIP3 H178773 9.047 2.192 2.688 0.4794 -0.3473 0.0442 40733TIP3 H278774 9.002 2.332 2.722 -1.0796 -0.9374 0.4994 40734TIP3 OH278775 9.265 2.767 11.870 -0.0375 -0.2067 0.3407 40734TIP3 H178776 9.251 2.856 11.836 -0.0113 0.3264 1.6460 40734TIP3 H278777 9.183 2.745 11.914 0.5813 -0.0576 1.6207 40735TIP3 OH278778 5.942 3.740 11.916 0.9394 -0.9642 0.1253 40735TIP3 H178779 5.973 3.816 11.868 2.1759 -0.7475 1.2069 40735TIP3 H278780 5.921 3.675 11.849 -0.2664 0.3516 -0.8226 40736TIP3 OH278781 0.950 4.051 3.300 -0.0872 0.2298 -0.5168 40736TIP3 H178782 1.013 3.978 3.300 -0.9836 -0.5840 1.0641 40736TIP3 H278783 0.887 4.028 3.232 -0.2701 -0.3928 -0.1420 40737TIP3 OH278784 10.761 6.087 3.559 0.4200 -0.2772 -0.0680 40737TIP3 H178785 10.744 6.180 3.570 0.0615 -0.1420 -1.5562 40737TIP3 H278786 10.730 6.047 3.640 0.2641 0.8561 0.4450 40738TIP3 OH278787 0.692 4.769 4.935 0.0521 -0.1967 0.4742 40738TIP3 H178788 0.642 4.745 5.013 0.9279 1.5878 1.6542 40738TIP3 H278789 0.664 4.859 4.915 0.9730 -0.0778 -0.3448 40739TIP3 OH278790 4.844 5.383 0.635 0.5882 0.2761 -0.4348 40739TIP3 H178791 4.787 5.353 0.706 0.4677 -1.6842 -1.2990 40739TIP3 H278792 4.819 5.474 0.622 -1.6261 -0.2016 -0.0675 40740TIP3 OH278793 8.670 6.590 1.082 -0.2725 -0.6889 -0.4801 40740TIP3 H178794 8.752 6.547 1.105 0.1408 -0.8971 -2.2482 40740TIP3 H278795 8.684 6.682 1.105 -0.0799 -0.9542 0.5222 40741TIP3 OH278796 1.410 9.953 0.272 -0.1870 0.3278 0.2506 40741TIP3 H178797 1.406 10.048 0.263 -2.7629 0.2975 0.4506 40741TIP3 H278798 1.480 9.927 0.211 -0.3065 2.2396 -0.7935 40742TIP3 OH278799 7.893 3.003 3.990 0.0823 -0.3730 -0.9879 40742TIP3 H178800 7.914 2.943 4.061 -0.5151 0.4880 -0.0581 40742TIP3 H278801 7.800 3.024 4.003 0.3646 0.9947 -1.0944 40743TIP3 OH278802 8.973 10.928 11.890 -0.8121 -0.1337 0.7488 40743TIP3 H178803 8.914 10.981 11.836 0.9125 1.2691 0.1584 40743TIP3 H278804 9.053 10.980 11.897 0.2833 -1.8525 1.7395 40744TIP3 OH278805 2.000 3.260 13.062 -0.4102 -0.1858 -0.3695 40744TIP3 H178806 2.005 3.289 12.971 -0.5301 -1.3819 -0.7744 40744TIP3 H278807 2.080 3.292 13.102 -0.3145 0.2772 -0.9145 40745TIP3 OH278808 7.196 8.489 9.476 -0.2172 0.2694 0.4762 40745TIP3 H178809 7.182 8.435 9.397 -2.4153 1.2131 0.1585 40745TIP3 H278810 7.180 8.578 9.447 1.0365 0.8688 1.5509 40746TIP3 OH278811 10.343 1.512 3.244 -0.4693 -0.3362 -0.1049 40746TIP3 H178812 10.307 1.495 3.331 0.1616 -0.2107 0.1876 40746TIP3 H278813 10.372 1.427 3.213 -0.7505 -0.3907 -0.2183 40747TIP3 OH278814 10.787 8.045 3.226 -0.3944 -0.8687 -0.2469 40747TIP3 H178815 10.821 8.034 3.315 -0.7108 -1.4869 -0.1921 40747TIP3 H278816 10.811 7.964 3.181 0.5633 -0.1902 -1.0049 40748TIP3 OH278817 7.450 10.778 0.197 0.3147 0.3766 -0.2064 40748TIP3 H178818 7.539 10.798 0.169 0.9795 -1.3591 0.5255 40748TIP3 H278819 7.422 10.854 0.247 1.5459 0.7628 -0.0855 40749TIP3 OH278820 10.529 5.676 13.569 -0.4668 0.0650 0.2846 40749TIP3 H178821 10.587 5.724 13.628 0.8902 -2.0001 0.7751 40749TIP3 H278822 10.491 5.607 13.624 -0.3695 -0.9596 -0.8752 40750TIP3 OH278823 10.621 7.689 10.658 -0.1800 -0.4958 -0.6478 40750TIP3 H178824 10.609 7.650 10.745 -0.2477 -2.6354 -1.5536 40750TIP3 H278825 10.651 7.778 10.676 1.5242 -1.4189 1.5671 40751TIP3 OH278826 10.905 6.103 1.606 -0.6953 -0.6333 -0.3095 40751TIP3 H178827 10.925 6.016 1.571 0.3621 -0.5054 -0.0604 40751TIP3 H278828 10.977 6.158 1.575 -0.0214 -0.3902 1.5329 40752TIP3 OH278829 6.586 2.504 4.202 0.4082 0.3305 0.2522 40752TIP3 H178830 6.555 2.586 4.161 3.0945 1.5202 0.4053 40752TIP3 H278831 6.572 2.437 4.135 1.2201 1.5472 -1.1929 40753TIP3 OH278832 6.378 7.420 3.672 -0.2861 0.1364 0.2213 40753TIP3 H178833 6.380 7.326 3.653 -0.7118 0.6313 -2.6654 40753TIP3 H278834 6.371 7.425 3.767 0.9610 -2.7217 0.5560 40754TIP3 OH278835 2.505 8.654 4.250 -0.1238 0.0407 0.1330 40754TIP3 H178836 2.419 8.674 4.213 -0.6247 -2.3006 -0.1651 40754TIP3 H278837 2.563 8.722 4.215 -1.4809 0.5528 -1.2440 40755TIP3 OH278838 6.916 8.944 12.343 -0.5184 -0.4167 0.3377 40755TIP3 H178839 6.966 9.017 12.381 1.9091 0.0389 -3.2481 40755TIP3 H278840 6.981 8.891 12.298 -2.4446 -3.9817 1.3512 40756TIP3 OH278841 9.039 11.048 0.903 0.5248 -0.0969 -0.0651 40756TIP3 H178842 9.060 11.036 0.996 0.2533 -1.0581 -0.1113 40756TIP3 H278843 8.994 11.132 0.898 2.4027 0.9810 0.3587 40757TIP3 OH278844 10.009 8.383 2.955 -0.1108 -0.0250 -0.4988 40757TIP3 H178845 10.083 8.339 2.913 -1.0892 -1.8060 -0.4913 40757TIP3 H278846 9.966 8.314 3.006 0.0627 1.6656 2.1434 40758TIP3 OH278847 0.554 5.016 4.031 -0.3070 0.1912 0.0220 40758TIP3 H178848 0.509 5.066 3.963 -0.9613 -1.2693 -0.6456 40758TIP3 H278849 0.639 5.060 4.041 -0.8379 1.3792 -0.5829 40759TIP3 OH278850 9.051 10.486 1.155 -0.6396 -0.2499 0.0321 40759TIP3 H178851 9.035 10.415 1.093 -0.6938 -0.9681 0.8524 40759TIP3 H278852 9.122 10.454 1.211 0.8275 1.1946 -0.8876 40760TIP3 OH278853 9.493 4.674 0.439 -0.3837 0.1483 -0.4032 40760TIP3 H178854 9.439 4.606 0.398 -1.0860 1.4337 -1.7533 40760TIP3 H278855 9.475 4.753 0.387 2.8993 0.6509 -0.9965 40761TIP3 OH278856 10.991 4.880 2.204 -0.2871 0.6633 -0.2544 40761TIP3 H178857 11.042 4.848 2.278 -1.7211 1.2993 1.0653 40761TIP3 H278858 10.928 4.940 2.243 -0.2951 1.9680 -2.1554 40762TIP3 OH278859 7.674 8.532 4.289 -0.0391 -0.0121 -0.5113 40762TIP3 H178860 7.624 8.511 4.368 -1.7979 -0.0553 -1.5839 40762TIP3 H278861 7.717 8.615 4.309 -0.6766 0.1110 0.4181 40763TIP3 OH278862 6.243 0.881 4.081 0.6116 0.2001 0.3966 40763TIP3 H178863 6.153 0.852 4.070 0.6758 -0.2097 0.9300 40763TIP3 H278864 6.292 0.836 4.012 0.3106 0.9419 -0.3292 40764TIP3 OH278865 9.517 7.860 10.431 -0.9058 0.4413 -0.0909 40764TIP3 H178866 9.443 7.879 10.489 -0.5947 -0.4470 0.6307 40764TIP3 H278867 9.476 7.818 10.355 -1.2007 0.4000 0.0844 40765TIP3 OH278868 6.800 4.415 2.967 -0.0713 0.3860 -0.9446 40765TIP3 H178869 6.823 4.343 2.908 0.1060 0.2234 -0.6812 40765TIP3 H278870 6.812 4.378 3.055 -0.1247 0.6908 -0.8092 40766TIP3 OH278871 10.695 2.106 3.952 -0.0833 -0.2953 1.1717 40766TIP3 H178872 10.651 2.022 3.962 -1.3260 0.5159 3.0860 40766TIP3 H278873 10.717 2.133 4.041 0.7702 1.1817 0.5600 40767TIP3 OH278874 7.754 10.627 1.272 -0.9428 -0.1109 -0.0337 40767TIP3 H178875 7.752 10.634 1.177 -2.3438 0.5200 0.0214 40767TIP3 H278876 7.753 10.533 1.289 -0.8284 -0.2281 -0.6374 40768TIP3 OH278877 7.070 6.751 0.287 -0.5186 -0.0594 0.1085 40768TIP3 H178878 6.983 6.722 0.316 -0.9884 1.1473 -0.0156 40768TIP3 H278879 7.053 6.801 0.207 0.2959 0.1505 0.0589 40769TIP3 OH278880 1.718 9.559 2.717 -0.2816 -0.5682 0.4964 40769TIP3 H178881 1.710 9.632 2.656 -1.4332 -0.3212 0.9210 40769TIP3 H278882 1.634 9.513 2.711 0.1607 -1.4299 0.7697 40770TIP3 OH278883 1.289 5.436 11.246 0.5037 -0.3407 -0.3532 40770TIP3 H178884 1.247 5.462 11.328 -0.4086 0.6438 -1.0992 40770TIP3 H278885 1.347 5.364 11.270 -2.4583 -2.5927 0.5714 40771TIP3 OH278886 1.059 6.686 4.180 -0.9514 0.4813 0.2810 40771TIP3 H178887 0.984 6.628 4.192 -0.6182 -0.4996 -1.8761 40771TIP3 H278888 1.041 6.733 4.099 1.1098 -0.3977 -0.7534 40772TIP3 OH278889 5.424 6.429 4.443 0.0605 0.4057 -0.3611 40772TIP3 H178890 5.456 6.363 4.382 -0.4906 0.5075 -0.7670 40772TIP3 H278891 5.440 6.391 4.530 -1.8891 -1.1008 -0.5774 40773TIP3 OH278892 3.020 4.292 1.460 -0.1896 -0.6994 -0.2955 40773TIP3 H178893 2.943 4.251 1.422 0.4048 0.8572 -3.5224 40773TIP3 H278894 3.085 4.291 1.390 1.9917 0.0404 1.5750 40774TIP3 OH278895 10.623 4.399 9.016 -0.0138 0.1715 0.0470 40774TIP3 H178896 10.587 4.349 8.943 -0.9122 -0.3799 0.8394 40774TIP3 H278897 10.556 4.464 9.036 0.4038 0.5837 0.1358 40775TIP3 OH278898 0.253 9.950 3.146 -0.0572 0.0396 0.3381 40775TIP3 H178899 0.348 9.946 3.154 -0.0682 0.0179 0.4569 40775TIP3 H278900 0.222 9.975 3.233 -0.0302 2.0430 -0.1649 40776TIP3 OH278901 6.503 0.730 12.731 -0.1031 -0.5733 -0.0118 40776TIP3 H178902 6.499 0.672 12.655 0.6570 -0.4580 -0.1408 40776TIP3 H278903 6.442 0.690 12.794 -0.1247 -1.1167 -0.3705 40777TIP3 OH278904 11.177 11.430 3.759 -0.0480 0.1759 0.4673 40777TIP3 H178905 11.096 11.480 3.749 -0.7306 -0.4918 2.3673 40777TIP3 H278906 11.177 11.401 3.850 0.6217 -2.7966 -0.3863 40778TIP3 OH278907 5.005 6.444 4.461 0.2086 0.1013 0.0654 40778TIP3 H178908 4.961 6.385 4.400 0.2204 -1.1649 1.2464 40778TIP3 H278909 4.936 6.469 4.523 -0.0654 2.1902 -0.9937 40779TIP3 OH278910 11.067 1.384 2.076 0.5581 0.0554 -0.5284 40779TIP3 H178911 11.026 1.467 2.100 -1.3760 -0.6305 -1.2544 40779TIP3 H278912 11.124 1.406 2.002 0.0757 0.7404 -0.7051 40780TIP3 OH278913 7.720 8.577 1.626 -0.4260 0.1274 -0.0253 40780TIP3 H178914 7.803 8.538 1.654 -0.9130 -0.4180 0.6788 40780TIP3 H278915 7.726 8.579 1.530 0.2375 -0.2795 0.0001 40781TIP3 OH278916 8.596 3.677 2.188 -0.1862 -0.4662 -0.3552 40781TIP3 H178917 8.539 3.755 2.187 0.4720 0.0242 -0.7569 40781TIP3 H278918 8.625 3.669 2.279 -0.5157 -0.4323 -0.2475 40782TIP3 OH278919 1.303 6.412 2.876 0.2108 0.1965 0.1836 40782TIP3 H178920 1.332 6.345 2.814 -0.8950 -0.0576 -0.0780 40782TIP3 H278921 1.226 6.374 2.918 -0.3505 1.2526 0.1352 40783TIP3 OH278922 7.672 9.468 0.162 0.7026 0.0516 -0.2378 40783TIP3 H178923 7.619 9.547 0.171 -0.9365 -0.8974 -1.1892 40783TIP3 H278924 7.762 9.500 0.156 0.0921 1.8260 -0.4661 40784TIP3 OH278925 3.652 4.068 1.312 -0.1648 0.1047 -0.6031 40784TIP3 H178926 3.729 4.111 1.351 0.0193 0.8427 -1.7388 40784TIP3 H278927 3.659 3.976 1.340 0.4331 0.4264 0.3505 40785TIP3 OH278928 2.000 5.721 0.746 0.5404 0.0698 -0.4725 40785TIP3 H178929 2.095 5.724 0.758 0.4175 1.5594 0.3178 40785TIP3 H278930 1.988 5.720 0.651 1.3379 0.2245 -0.5790 40786TIP3 OH278931 3.336 9.671 1.203 0.4296 0.2929 -0.3469 40786TIP3 H178932 3.260 9.681 1.260 1.5243 -0.5819 1.3207 40786TIP3 H278933 3.300 9.636 1.122 -1.1127 1.2114 -0.1055 40787TIP3 OH278934 6.270 5.118 1.999 -0.0859 0.4117 0.0929 40787TIP3 H178935 6.325 5.045 1.972 1.0693 0.7079 1.5647 40787TIP3 H278936 6.318 5.196 1.973 1.1045 0.7172 2.8591 40788TIP3 OH278937 10.290 9.390 1.847 0.4524 -0.3044 0.1746 40788TIP3 H178938 10.385 9.401 1.848 0.4018 0.1507 0.7966 40788TIP3 H278939 10.268 9.365 1.937 0.0723 -1.2346 -0.1715 40789TIP3 OH278940 7.839 6.641 2.217 -0.2572 -0.3914 -0.0297 40789TIP3 H178941 7.896 6.697 2.164 3.3411 -2.1347 1.5878 40789TIP3 H278942 7.809 6.574 2.156 1.7220 -0.9112 -0.5376 40790TIP3 OH278943 2.110 3.257 12.031 -0.5825 0.2508 -0.3097 40790TIP3 H178944 2.203 3.277 12.048 -0.5542 0.1543 -0.3506 40790TIP3 H278945 2.075 3.235 12.118 -0.6629 0.6685 -0.2332 40791TIP3 OH278946 10.216 9.479 0.257 -0.3219 -0.0189 -0.4712 40791TIP3 H178947 10.235 9.426 0.180 -1.8568 1.3092 -1.8363 40791TIP3 H278948 10.121 9.475 0.267 -0.3011 1.0639 0.4279 40792TIP3 OH278949 7.421 3.322 3.149 -0.2752 0.8030 0.4505 40792TIP3 H178950 7.512 3.293 3.143 -0.8958 -1.0309 -0.7694 40792TIP3 H278951 7.381 3.295 3.067 -2.0934 0.9864 1.2253 40793TIP3 OH278952 5.250 4.363 0.976 -0.1591 -0.7804 0.8294 40793TIP3 H178953 5.259 4.270 0.996 0.1720 -0.4073 2.5664 40793TIP3 H278954 5.337 4.390 0.946 -0.1730 -0.9471 0.6337 40794TIP3 OH278955 5.301 4.615 4.195 -0.0141 0.9176 0.8039 40794TIP3 H178956 5.267 4.582 4.278 2.0408 -1.1535 0.9181 40794TIP3 H278957 5.316 4.709 4.211 0.5103 0.5403 2.8584 40795TIP3 OH278958 3.873 3.835 13.476 -0.3058 0.2022 -0.2024 40795TIP3 H178959 3.920 3.839 13.559 -0.2144 0.8553 -0.2804 40795TIP3 H278960 3.898 3.916 13.431 -1.6562 0.6515 -0.1670 40796TIP3 OH278961 8.196 1.429 4.984 0.0570 -0.0011 0.4453 40796TIP3 H178962 8.124 1.367 4.971 0.1573 -0.0396 0.0512 40796TIP3 H278963 8.164 1.490 5.051 -0.5268 0.2671 -0.0713 40797TIP3 OH278964 5.436 11.161 3.787 0.0121 0.3018 0.9297 40797TIP3 H178965 5.470 11.121 3.867 1.2590 -0.0542 0.2461 40797TIP3 H278966 5.411 11.087 3.732 -0.0422 0.5238 0.6542 40798TIP3 OH278967 10.969 11.080 4.937 0.5384 0.0952 0.0670 40798TIP3 H178968 10.911 11.004 4.941 -0.3912 0.7986 0.3723 40798TIP3 H278969 11.032 11.065 5.007 -0.4611 0.2351 1.0369 40799TIP3 OH278970 10.791 0.064 1.865 0.7385 0.2140 -0.2378 40799TIP3 H178971 10.808 0.158 1.853 -1.9217 0.5983 -1.8161 40799TIP3 H278972 10.819 0.046 1.954 1.5713 2.4536 0.0289 40800TIP3 OH278973 8.388 0.970 4.386 0.3794 -0.5529 -0.0142 40800TIP3 H178974 8.417 0.953 4.476 -2.2132 -0.6530 0.8733 40800TIP3 H278975 8.312 1.027 4.395 -1.2268 -2.2003 -1.9799 40801TIP3 OH278976 8.752 3.560 1.460 -0.2240 -0.2679 -0.3339 40801TIP3 H178977 8.768 3.472 1.493 -0.7663 -0.3167 -0.1948 40801TIP3 H278978 8.820 3.613 1.501 0.2980 -0.6709 -0.6611 40802TIP3 OH278979 9.442 8.606 9.461 0.1131 -0.2683 0.1938 40802TIP3 H178980 9.458 8.548 9.387 -3.0249 -0.0777 -0.7748 40802TIP3 H278981 9.423 8.546 9.534 -1.0443 -0.4989 -0.2760 40803TIP3 OH278982 1.718 7.610 4.630 0.0288 0.1494 -0.4338 40803TIP3 H178983 1.729 7.532 4.685 1.2462 1.2223 0.9220 40803TIP3 H278984 1.652 7.584 4.566 1.1081 -2.3379 -0.6747 40804TIP3 OH278985 10.510 1.389 2.947 0.2096 -0.1301 -0.1381 40804TIP3 H178986 10.562 1.369 2.869 1.0511 0.1525 0.3352 40804TIP3 H278987 10.560 1.350 3.019 -1.0139 -1.1818 0.1809 40805TIP3 OH278988 3.902 7.818 0.009 0.2859 -0.4581 -0.1363 40805TIP3 H178989 3.879 7.847 0.097 0.3599 -1.6096 0.2824 40805TIP3 H278990 3.930 7.727 0.020 -1.3889 -1.2079 -1.5885 40806TIP3 OH278991 6.596 2.630 10.227 0.3168 0.2757 -0.0233 40806TIP3 H178992 6.595 2.656 10.134 -0.2872 0.7784 0.1203 40806TIP3 H278993 6.635 2.543 10.226 -1.1671 -0.4225 -0.9369 40807TIP3 OH278994 9.580 11.284 2.383 -0.4279 -0.2011 -0.7697 40807TIP3 H178995 9.507 11.235 2.346 0.0694 -2.2090 0.7142 40807TIP3 H278996 9.539 11.358 2.428 -1.6902 -1.7021 0.6818 40808TIP3 OH278997 9.559 4.716 13.206 0.0117 0.2224 0.3765 40808TIP3 H178998 9.643 4.680 13.178 -0.1464 0.9852 -1.1949 40808TIP3 H278999 9.494 4.666 13.156 -0.4275 0.2595 0.8963 40809TIP3 OH279000 0.229 6.496 4.203 -0.5988 0.1749 -0.6359 40809TIP3 H179001 0.231 6.537 4.289 2.2731 -2.1831 0.6252 40809TIP3 H279002 0.143 6.455 4.198 -1.2402 1.2968 0.6282 40810TIP3 OH279003 3.692 6.813 1.411 -1.0101 -0.4666 0.1620 40810TIP3 H179004 3.768 6.810 1.470 0.4442 3.1888 -1.2551 40810TIP3 H279005 3.706 6.740 1.350 -1.2237 -2.7363 2.6075 40811TIP3 OH279006 3.123 10.497 2.331 -0.2031 0.2400 0.2434 40811TIP3 H179007 3.213 10.475 2.306 -0.5432 0.4056 -1.2210 40811TIP3 H279008 3.113 10.457 2.417 0.8194 -1.0514 -0.1796 40812TIP3 OH279009 0.723 1.335 2.248 -0.0734 -0.3234 0.0783 40812TIP3 H179010 0.642 1.294 2.218 -0.5828 0.0707 0.8842 40812TIP3 H279011 0.783 1.327 2.174 -0.1029 -2.6125 0.2209 40813TIP3 OH279012 9.851 11.030 3.913 -0.3553 -0.0646 0.2873 40813TIP3 H179013 9.922 11.093 3.904 0.4755 -0.9721 0.2771 40813TIP3 H279014 9.776 11.071 3.870 0.7445 0.0315 -1.6439 40814TIP3 OH279015 9.458 5.748 3.931 -0.1155 0.4789 -0.1705 40814TIP3 H179016 9.379 5.726 3.979 0.6601 -2.0529 0.1255 40814TIP3 H279017 9.437 5.729 3.840 -0.0502 0.3702 -0.1639 40815TIP3 OH279018 11.495 11.529 9.687 0.1290 0.3772 0.2617 40815TIP3 H179019 11.404 11.500 9.686 0.4727 -1.1421 -3.8612 40815TIP3 H279020 11.539 11.466 9.745 -1.2409 0.8441 1.9163 40816TIP3 OH279021 7.796 7.458 11.577 0.6490 -0.6075 -0.0689 40816TIP3 H179022 7.832 7.543 11.602 -1.3382 0.2595 0.0763 40816TIP3 H279023 7.862 7.419 11.520 1.3493 1.3290 -0.6678 40817TIP3 OH279024 8.104 8.170 1.658 -0.6288 0.2670 0.5263 40817TIP3 H179025 8.189 8.153 1.616 -0.4139 1.6069 0.3729 40817TIP3 H279026 8.125 8.179 1.751 -0.8627 -1.0512 0.7221 40818TIP3 OH279027 6.880 6.834 11.249 -0.2367 -0.2068 0.4971 40818TIP3 H179028 6.971 6.809 11.234 0.2929 1.3224 0.9767 40818TIP3 H279029 6.873 6.844 11.344 -0.7503 0.2369 0.4206 40819TIP3 OH279030 0.171 1.883 13.186 0.0761 0.0771 -0.1129 40819TIP3 H179031 0.180 1.952 13.120 0.3196 0.1165 -0.0375 40819TIP3 H279032 0.206 1.805 13.144 -0.9827 -0.2050 -0.5128 40820TIP3 OH279033 1.753 4.693 13.339 -0.0041 -0.0746 -0.2942 40820TIP3 H179034 1.766 4.783 13.311 3.4774 -1.0659 -2.4590 40820TIP3 H279035 1.821 4.678 13.404 -1.4119 -0.8232 1.0753 40821TIP3 OH279036 9.402 0.012 1.541 -0.2801 0.0427 -0.1043 40821TIP3 H179037 9.437 0.085 1.490 -1.3670 0.4068 -0.3533 40821TIP3 H279038 9.385 -0.057 1.477 0.2702 -0.2575 0.0627 40822TIP3 OH279039 10.702 9.846 3.929 0.2178 0.0676 0.2107 40822TIP3 H179040 10.663 9.775 3.878 1.0703 0.0004 -0.3737 40822TIP3 H279041 10.628 9.897 3.960 -0.3383 -0.1545 -0.7160 40823TIP3 OH279042 11.287 6.096 3.328 0.3495 0.1174 0.6049 40823TIP3 H179043 11.198 6.067 3.351 0.9818 -1.1978 1.5284 40823TIP3 H279044 11.326 6.021 3.284 0.8422 0.8740 -0.2672 40824TIP3 OH279045 8.897 7.857 0.884 0.2096 0.7160 -0.1071 40824TIP3 H179046 8.802 7.853 0.876 0.2578 0.3963 -0.5432 40824TIP3 H279047 8.930 7.845 0.795 0.6261 2.3736 -0.2114 40825TIP3 OH279048 9.270 5.473 3.735 -0.0062 0.3846 -1.1471 40825TIP3 H179049 9.244 5.386 3.764 1.6228 0.0355 -0.6204 40825TIP3 H279050 9.201 5.531 3.767 0.1432 -0.4048 0.7384 40826TIP3 OH279051 6.007 2.672 1.493 0.4103 0.2825 0.0152 40826TIP3 H179052 6.048 2.601 1.542 0.3536 1.0619 1.2388 40826TIP3 H279053 5.997 2.743 1.557 -0.8480 0.8807 -0.8002 40827TIP3 OH279054 8.368 4.450 3.703 -0.0946 -0.1211 -0.4239 40827TIP3 H179055 8.323 4.505 3.766 -0.2476 0.4063 -0.9795 40827TIP3 H279056 8.458 4.481 3.703 0.0760 -0.6036 0.0582 40828TIP3 OH279057 10.124 8.206 2.548 0.1635 -0.1746 -0.0016 40828TIP3 H179058 10.036 8.177 2.572 -0.2415 -1.7126 -2.8536 40828TIP3 H279059 10.110 8.286 2.497 0.5373 0.2132 0.4951 40829TIP3 OH279060 9.554 7.419 2.620 0.0075 0.4939 -0.6034 40829TIP3 H179061 9.494 7.494 2.617 0.4915 0.9282 -3.8149 40829TIP3 H279062 9.641 7.457 2.619 0.2728 -0.0962 -0.8032 40830TIP3 OH279063 9.462 4.982 1.691 0.0031 0.6980 0.6152 40830TIP3 H179064 9.539 4.927 1.678 0.5567 1.6096 -0.0983 40830TIP3 H279065 9.449 4.984 1.786 -0.3225 -1.0305 0.6394 40831TIP3 OH279066 8.818 8.206 0.271 0.2478 -0.0003 -0.5075 40831TIP3 H179067 8.813 8.179 0.179 -0.3065 -1.0904 -0.1699 40831TIP3 H279068 8.876 8.142 0.312 2.4050 1.8280 -0.5426 40832TIP3 OH279069 6.332 8.722 0.300 0.3134 -0.0619 -0.0021 40832TIP3 H179070 6.272 8.752 0.231 -0.2239 -0.6766 0.1777 40832TIP3 H279071 6.302 8.633 0.319 1.2780 -0.3688 0.1133 40833TIP3 OH279072 2.394 6.119 0.338 -0.5360 0.1563 0.3701 40833TIP3 H179073 2.379 6.028 0.314 -0.4105 0.6327 -1.7124 40833TIP3 H279074 2.479 6.119 0.381 0.3933 -0.4949 -1.3384 40834TIP3 OH279075 2.626 3.830 3.718 0.2710 -0.4633 0.5050 40834TIP3 H179076 2.697 3.889 3.693 0.1235 -0.6930 -0.4798 40834TIP3 H279077 2.670 3.756 3.760 0.6058 -0.5279 0.0492 40835TIP3 OH279078 0.725 6.415 2.914 -0.1985 -0.0141 0.0518 40835TIP3 H179079 0.683 6.470 2.848 -0.9273 -1.4712 -0.7504 40835TIP3 H279080 0.752 6.476 2.983 0.6026 1.5532 -1.5823 40836TIP3 OH279081 11.080 6.910 2.523 -0.2783 -0.4325 0.0711 40836TIP3 H179082 11.093 6.817 2.540 0.2490 -0.4883 -0.5914 40836TIP3 H279083 10.985 6.922 2.523 -0.3419 -0.7926 1.0483 40837TIP3 OH279084 10.515 4.253 2.349 0.2284 0.4245 -0.6359 40837TIP3 H179085 10.556 4.288 2.428 1.4734 1.5096 -1.7071 40837TIP3 H279086 10.498 4.330 2.294 -3.5347 0.0618 -0.2027 40838TIP3 OH279087 9.320 7.990 3.703 0.0004 0.1826 0.2274 40838TIP3 H179088 9.280 8.077 3.706 -1.3170 -0.4220 0.8390 40838TIP3 H279089 9.373 7.991 3.623 -0.7075 1.2434 -0.2444 40839TIP3 OH279090 3.697 6.162 4.022 -0.2067 -0.0342 -0.1901 40839TIP3 H179091 3.706 6.096 4.091 -0.6740 0.7828 0.6836 40839TIP3 H279092 3.745 6.126 3.948 -2.1470 -2.3264 -0.4478 40840TIP3 OH279093 5.770 3.075 12.717 0.3039 0.1466 -0.4124 40840TIP3 H179094 5.770 3.034 12.804 0.1996 0.6995 -0.1545 40840TIP3 H279095 5.863 3.080 12.694 0.2873 -1.1608 -0.8919 40841TIP3 OH279096 3.512 6.454 2.227 -0.5738 -0.4442 -0.5687 40841TIP3 H179097 3.490 6.413 2.310 -0.2909 0.2186 -0.1579 40841TIP3 H279098 3.438 6.513 2.210 -0.2711 -0.0085 -0.3950 40842TIP3 OH279099 6.012 10.322 0.123 0.2897 0.4990 0.3123 40842TIP3 H179100 6.000 10.268 0.044 1.0790 1.2332 -0.3421 40842TIP3 H279101 6.069 10.269 0.179 -0.1595 0.0300 0.3337 40843TIP3 OH279102 10.968 7.339 2.830 -0.1638 -0.0701 0.1617 40843TIP3 H179103 10.991 7.327 2.922 -1.3966 3.4398 1.1100 40843TIP3 H279104 10.987 7.255 2.789 -0.4783 -2.1337 3.7810 40844TIP3 OH279105 0.750 0.914 4.584 -0.0471 0.2412 0.1526 40844TIP3 H179106 0.730 0.918 4.490 -0.2858 0.3803 0.2085 40844TIP3 H279107 0.677 0.865 4.622 0.8177 -1.1708 0.0517 40845TIP3 OH279108 2.413 8.283 11.658 -0.3937 0.2943 -0.4468 40845TIP3 H179109 2.387 8.223 11.588 -1.5656 1.7516 -1.3236 40845TIP3 H279110 2.398 8.234 11.739 2.5702 -2.0479 -1.1459 40846TIP3 OH279111 10.597 3.733 1.928 0.6655 -0.2377 -0.1558 40846TIP3 H179112 10.544 3.709 2.004 1.6306 0.5178 0.7731 40846TIP3 H279113 10.579 3.663 1.864 1.4300 -2.0787 1.5231 40847TIP3 OH279114 8.158 5.301 4.324 -0.5572 -0.0960 0.7595 40847TIP3 H179115 8.079 5.283 4.374 1.3208 -1.2052 3.5538 40847TIP3 H279116 8.180 5.217 4.283 -0.0298 -0.2051 1.2515 40848TIP3 OH279117 3.575 3.640 1.853 -0.0468 -0.3216 0.1022 40848TIP3 H179118 3.638 3.568 1.848 -0.8808 -1.0442 -0.2197 40848TIP3 H279119 3.514 3.623 1.782 -0.2869 0.6866 0.0546 40849TIP3 OH279120 3.473 7.169 12.953 0.0245 0.1555 -0.0771 40849TIP3 H179121 3.542 7.203 13.010 -0.3850 -0.5297 0.8568 40849TIP3 H279122 3.439 7.246 12.908 0.2178 0.7464 0.7614 40850TIP3 OH279123 0.303 0.598 1.595 0.2331 -0.8987 0.1761 40850TIP3 H179124 0.355 0.608 1.675 -0.6352 -1.9681 0.8974 40850TIP3 H279125 0.352 0.534 1.544 1.1521 0.2964 -0.4852 40851TIP3 OH279126 0.960 1.962 1.900 0.8363 0.5679 -0.2751 40851TIP3 H179127 0.879 2.000 1.864 -0.4700 -0.7917 1.0798 40851TIP3 H279128 0.980 1.889 1.841 -0.5375 -0.8098 0.8657 40852TIP3 OH279129 0.824 9.491 0.883 0.1084 0.3191 -0.0271 40852TIP3 H179130 0.883 9.563 0.863 -1.2773 1.4620 -0.2118 40852TIP3 H279131 0.873 9.412 0.862 1.2646 1.2471 -0.9323 40853TIP3 OH279132 10.815 6.068 3.158 0.6669 -0.1031 -0.0700 40853TIP3 H179133 10.747 6.005 3.182 0.4060 -0.2459 -1.1628 40853TIP3 H279134 10.844 6.042 3.071 1.9815 0.0930 0.2895 40854TIP3 OH279135 6.708 3.644 10.925 -0.1581 -0.0769 0.3208 40854TIP3 H179136 6.695 3.738 10.937 0.7658 0.3484 -1.4710 40854TIP3 H279137 6.644 3.603 10.982 -1.3941 1.6588 0.2705 40855TIP3 OH279138 5.459 0.927 3.579 -0.7767 0.8189 -0.1530 40855TIP3 H179139 5.549 0.893 3.577 -0.6548 1.0489 -2.8535 40855TIP3 H279140 5.470 1.022 3.569 -1.2678 0.7166 -2.2309 40856TIP3 OH279141 0.090 6.012 12.871 0.0495 -0.4231 0.2278 40856TIP3 H179142 0.049 6.083 12.821 -1.6585 -2.0129 -0.7261 40856TIP3 H279143 0.106 6.051 12.958 -3.4252 0.3913 0.6385 40857TIP3 OH279144 2.007 1.530 13.622 -0.1383 0.4361 -0.7853 40857TIP3 H179145 1.949 1.521 13.697 -0.7596 -0.9920 -1.4060 40857TIP3 H279146 1.959 1.584 13.560 0.0263 0.9056 -0.5089 40858TIP3 OH279147 3.406 9.206 1.707 0.0875 -0.2574 -0.0925 40858TIP3 H179148 3.485 9.170 1.746 1.1646 1.3852 -0.6486 40858TIP3 H279149 3.368 9.261 1.776 -2.2877 -3.2705 1.2355 40859TIP3 OH279150 7.566 2.777 3.296 -0.0641 0.0854 0.5612 40859TIP3 H179151 7.537 2.850 3.241 -0.1997 0.1698 0.7403 40859TIP3 H279152 7.661 2.776 3.287 -0.0122 0.6145 0.9537 40860TIP3 OH279153 1.086 0.121 2.533 -0.3028 -0.2241 0.0662 40860TIP3 H179154 1.090 0.073 2.451 2.8548 0.5520 -0.3446 40860TIP3 H279155 1.074 0.054 2.600 -1.0205 -1.0358 -0.8368 40861TIP3 OH279156 11.395 10.076 0.944 0.0807 -1.0352 0.2992 40861TIP3 H179157 11.373 10.062 1.036 -1.5609 -0.3367 0.0439 40861TIP3 H279158 11.430 9.991 0.914 -0.9094 -1.7556 1.1456 40862TIP3 OH279159 3.736 1.520 0.842 0.7106 0.2311 -0.1299 40862TIP3 H179160 3.721 1.470 0.922 1.4011 -0.5619 -0.4801 40862TIP3 H279161 3.815 1.571 0.861 0.7057 0.2643 -0.2014 40863TIP3 OH279162 11.087 5.277 11.047 0.0220 -0.2875 0.0898 40863TIP3 H179163 11.145 5.339 11.002 -0.1292 -1.3151 -1.5953 40863TIP3 H279164 11.143 5.202 11.066 -0.2875 -0.4634 0.3018 40864TIP3 OH279165 5.536 7.692 0.024 0.0937 -0.3778 -0.4118 40864TIP3 H179166 5.577 7.658 0.103 0.1153 -1.1226 -0.7309 40864TIP3 H279167 5.588 7.656 -0.048 -1.6673 -2.1776 -0.8693 40865TIP3 OH279168 10.284 8.341 4.764 0.4992 0.0815 -0.0724 40865TIP3 H179169 10.303 8.266 4.820 -1.0529 1.5405 2.6308 40865TIP3 H279170 10.211 8.312 4.708 1.1248 -0.9598 -0.3647 40866TIP3 OH279171 9.931 1.016 1.761 0.1810 -0.0771 -0.1523 40866TIP3 H179172 9.994 0.983 1.825 -0.0106 -0.2931 -0.0717 40866TIP3 H279173 9.867 1.064 1.814 0.8052 0.9851 -0.3320 40867TIP3 OH279174 3.002 3.618 3.548 -0.1174 -0.2245 0.3273 40867TIP3 H179175 2.948 3.680 3.499 -1.0317 -1.3982 -0.1825 40867TIP3 H279176 3.088 3.623 3.506 -0.0195 1.0979 0.6547 40868TIP3 OH279177 4.040 7.788 1.200 0.2188 0.5084 -0.2594 40868TIP3 H179178 4.078 7.777 1.113 1.0249 0.3566 0.1038 40868TIP3 H279179 4.097 7.851 1.243 0.0029 0.3480 0.2695 40869TIP3 OH279180 6.853 3.366 2.929 -0.3108 -0.0798 0.1254 40869TIP3 H179181 6.856 3.461 2.938 -0.2491 -0.1539 0.9686 40869TIP3 H279182 6.887 3.333 3.012 1.8329 -0.8414 -0.9720 40870TIP3 OH279183 8.746 0.976 2.096 0.4630 -0.6587 0.0582 40870TIP3 H179184 8.757 1.047 2.158 -0.0360 -2.3160 2.1639 40870TIP3 H279185 8.739 0.897 2.150 0.7998 -2.3112 -2.1429 40871TIP3 OH279186 10.406 5.130 4.007 0.3841 -0.1450 -0.6628 40871TIP3 H179187 10.330 5.077 4.031 -0.1940 0.1492 -1.7585 40871TIP3 H279188 10.423 5.183 4.085 -0.5972 -0.1477 -0.4267 40872TIP3 OH279189 0.635 6.274 4.006 0.0989 -0.2684 -0.1161 40872TIP3 H179190 0.685 6.195 3.986 -0.1331 -0.3016 -0.5881 40872TIP3 H279191 0.546 6.242 4.022 0.4722 -0.3644 2.0302 40873TIP3 OH279192 1.784 1.930 3.666 0.4781 -0.1690 -0.0048 40873TIP3 H179193 1.866 1.917 3.713 1.7366 0.9459 -1.7613 40873TIP3 H279194 1.779 2.024 3.652 -0.9605 -0.2583 -0.1860 40874TIP3 OH279195 2.964 0.457 13.291 -0.1371 0.3970 0.3036 40874TIP3 H179196 2.995 0.511 13.365 -1.5763 0.5517 0.8384 40874TIP3 H279197 2.868 0.460 13.299 -0.2731 -1.1088 -0.4905 40875TIP3 OH279198 7.824 3.853 13.485 0.5505 -0.2195 0.5249 40875TIP3 H179199 7.823 3.949 13.489 0.4375 -0.2084 0.2273 40875TIP3 H279200 7.736 3.829 13.457 0.2903 -0.4587 1.4901 40876TIP3 OH279201 0.145 3.368 1.317 -0.2577 -0.1976 0.1807 40876TIP3 H179202 0.112 3.288 1.357 -3.3359 -0.0268 -1.6836 40876TIP3 H279203 0.091 3.438 1.355 -0.6273 0.4003 -1.3707 40877TIP3 OH279204 10.403 10.253 3.347 0.1524 0.4821 0.5275 40877TIP3 H179205 10.461 10.228 3.419 1.8266 1.6426 -0.3543 40877TIP3 H279206 10.337 10.183 3.344 2.0059 -1.3915 1.0320 40878TIP3 OH279207 10.306 10.198 1.302 -0.3541 -0.0161 0.4963 40878TIP3 H179208 10.390 10.243 1.304 0.8393 -2.0405 -0.2203 40878TIP3 H279209 10.241 10.268 1.297 1.4068 1.6145 -1.7931 40879TIP3 OH279210 5.508 9.054 11.180 -0.1177 -0.3644 -0.3990 40879TIP3 H179211 5.507 9.004 11.098 0.8047 0.2258 -0.7749 40879TIP3 H279212 5.601 9.065 11.201 -0.3030 0.9475 -0.1755 40880TIP3 OH279213 4.913 10.031 12.158 -0.0481 0.4285 0.4740 40880TIP3 H179214 4.927 9.986 12.075 0.2262 0.8803 0.2736 40880TIP3 H279215 4.839 10.090 12.142 1.2750 2.0106 -0.0637 40881TIP3 OH279216 10.314 6.648 4.217 -0.3070 -0.1630 -0.5946 40881TIP3 H179217 10.243 6.710 4.234 -0.1121 0.0567 -0.5766 40881TIP3 H279218 10.269 6.567 4.192 -0.5820 0.6968 -3.2526 40882TIP3 OH279219 4.462 4.623 4.490 -0.2027 0.2508 0.7212 40882TIP3 H179220 4.486 4.536 4.521 0.4541 0.5453 1.0686 40882TIP3 H279221 4.487 4.681 4.562 -2.6102 0.5287 1.4345 40883TIP3 OH279222 0.487 11.222 3.007 -0.1008 -0.3339 0.3005 40883TIP3 H179223 0.534 11.159 2.953 -0.2114 0.2828 -0.5352 40883TIP3 H279224 0.542 11.300 3.007 -0.2987 -0.1922 0.7387 40884TIP3 OH279225 6.371 6.652 4.522 -0.1794 -0.2163 -0.1852 40884TIP3 H179226 6.405 6.588 4.460 -0.6080 -0.1785 -0.4609 40884TIP3 H279227 6.298 6.608 4.565 0.1752 -0.2768 0.3627 40885TIP3 OH279228 1.290 6.852 9.129 -0.0324 0.1401 0.2823 40885TIP3 H179229 1.326 6.939 9.143 -1.1830 0.6478 0.1996 40885TIP3 H279230 1.290 6.811 9.216 1.8059 -0.3301 0.1065 40886TIP3 OH279231 0.951 9.213 0.059 0.6073 0.1875 0.1518 40886TIP3 H179232 0.977 9.256 -0.023 -0.0070 -0.3034 -0.3099 40886TIP3 H279233 0.862 9.243 0.075 0.5284 -0.1474 0.3447 40887TIP3 OH279234 3.826 4.271 5.038 0.2857 0.0406 -0.2509 40887TIP3 H179235 3.893 4.215 5.078 -0.2022 -0.4957 -0.1649 40887TIP3 H279236 3.792 4.219 4.965 -1.2855 -0.4735 0.7851 40888TIP3 OH279237 6.738 4.090 1.830 0.6113 0.3483 -0.0855 40888TIP3 H179238 6.687 4.165 1.861 1.1370 0.5803 0.2329 40888TIP3 H279239 6.707 4.017 1.883 1.1886 0.6559 0.6900 40889TIP3 OH279240 0.884 1.767 3.742 -0.2856 0.3971 0.7738 40889TIP3 H179241 0.793 1.742 3.727 -0.3330 0.0913 1.5646 40889TIP3 H279242 0.933 1.722 3.673 -0.5463 -0.7258 1.2947 40890TIP3 OH279243 3.467 5.971 1.288 0.6573 -0.1492 0.2282 40890TIP3 H179244 3.375 5.976 1.262 1.0909 1.6383 -1.1742 40890TIP3 H279245 3.478 5.882 1.321 -1.6661 -0.2509 0.8596 40891TIP3 OH279246 6.823 7.755 12.587 0.0419 -0.2301 -0.4677 40891TIP3 H179247 6.767 7.828 12.561 0.2090 0.0874 0.0238 40891TIP3 H279248 6.897 7.797 12.632 -0.0828 -0.7250 0.2153 40892TIP3 OH279249 8.344 6.055 1.454 0.0209 0.4871 -0.3539 40892TIP3 H179250 8.311 6.094 1.373 1.0565 -1.5053 -1.8088 40892TIP3 H279251 8.374 5.968 1.429 2.4165 0.5927 1.7025 40893TIP3 OH279252 6.085 8.420 11.260 0.2187 -0.0328 -0.2773 40893TIP3 H179253 6.119 8.402 11.348 0.6890 1.2921 -0.1656 40893TIP3 H279254 6.124 8.353 11.204 2.9555 1.3400 -0.1387 40894TIP3 OH279255 4.004 7.252 3.055 0.0890 0.1422 -0.7981 40894TIP3 H179256 3.984 7.327 3.111 0.1689 -0.5285 0.1496 40894TIP3 H279257 3.992 7.175 3.112 -1.2800 -0.6545 -2.0867 40895TIP3 OH279258 8.407 2.706 12.874 0.3263 -0.5332 -0.0033 40895TIP3 H179259 8.351 2.645 12.922 1.3566 -1.0480 0.5850 40895TIP3 H279260 8.347 2.773 12.841 -0.6659 -1.2344 0.3324 40896TIP3 OH279261 3.734 5.354 0.424 0.3905 0.0133 0.1854 40896TIP3 H179262 3.654 5.334 0.375 -0.2362 0.7147 0.8892 40896TIP3 H279263 3.794 5.391 0.359 1.7868 -4.2554 -1.3206 40897TIP3 OH279264 8.901 7.807 0.015 -0.5154 -0.6972 0.5804 40897TIP3 H179265 8.964 7.873 0.044 0.8668 -2.6311 2.2221 40897TIP3 H279266 8.955 7.735 -0.017 -1.9736 -1.2561 -0.7184 40898TIP3 OH279267 9.987 5.622 2.004 -0.4460 0.2498 -0.1319 40898TIP3 H179268 10.074 5.646 1.973 -0.5597 2.4434 1.0821 40898TIP3 H279269 9.954 5.561 1.937 2.1769 -1.0957 -0.3564 40899TIP3 OH279270 10.446 6.705 2.009 -0.0237 -0.1112 -0.1005 40899TIP3 H179271 10.451 6.791 2.051 0.4231 -1.1530 2.1013 40899TIP3 H279272 10.360 6.672 2.031 -0.2976 -0.1672 -1.1703 40900TIP3 OH279273 10.665 9.590 3.304 -0.0430 -0.1200 -0.1568 40900TIP3 H179274 10.746 9.553 3.268 -0.3299 -0.1115 -0.8191 40900TIP3 H279275 10.690 9.622 3.390 0.8074 0.4231 -0.5906 40901TIP3 OH279276 0.461 8.155 13.376 -0.2196 -0.0088 0.1146 40901TIP3 H179277 0.420 8.218 13.317 -2.4887 -0.1899 1.3865 40901TIP3 H279278 0.503 8.209 13.444 -0.1364 0.1449 -0.0580 40902TIP3 OH279279 4.472 5.352 4.174 -0.0129 0.1181 -0.2562 40902TIP3 H179280 4.398 5.311 4.130 0.8257 -0.8321 -0.8158 40902TIP3 H279281 4.481 5.437 4.132 -1.9514 1.0827 1.1113 40903TIP3 OH279282 2.719 8.411 11.528 1.4070 -0.0383 0.2232 40903TIP3 H179283 2.712 8.467 11.606 -1.3706 1.7715 -1.1908 40903TIP3 H279284 2.651 8.345 11.539 -0.2899 1.3435 -1.4127 40904TIP3 OH279285 3.726 11.233 13.210 0.1918 -0.3184 -0.2269 40904TIP3 H179286 3.661 11.213 13.142 -0.2709 1.8799 -0.5004 40904TIP3 H279287 3.726 11.328 13.216 2.2383 -0.3315 0.9307 40905TIP3 OH279288 4.759 7.385 5.102 -0.0658 0.1696 -0.5150 40905TIP3 H179289 4.695 7.424 5.162 2.3466 -0.0671 2.4780 40905TIP3 H279290 4.737 7.421 5.017 -3.7241 0.5941 0.4318 40906TIP3 OH279291 0.109 0.387 12.134 0.1787 0.2528 -0.0543 40906TIP3 H179292 0.039 0.410 12.073 -0.2513 1.0958 0.7179 40906TIP3 H279293 0.064 0.337 12.203 0.8129 -1.4743 -0.8529 40907TIP3 OH279294 6.824 7.401 12.667 0.0584 -0.3532 0.0474 40907TIP3 H179295 6.769 7.375 12.741 0.7606 -1.4986 0.2061 40907TIP3 H279296 6.912 7.371 12.691 0.6911 1.1292 -0.3454 40908TIP3 OH279297 11.378 4.855 11.205 0.0786 0.4075 -0.2430 40908TIP3 H179298 11.447 4.816 11.259 1.5802 0.6292 -1.8874 40908TIP3 H279299 11.426 4.903 11.137 -1.7134 0.6134 -1.4204 40909TIP3 OH279300 9.778 3.635 3.094 -0.0573 -0.4427 0.0310 40909TIP3 H179301 9.811 3.557 3.049 -0.6521 0.0795 -1.3860 40909TIP3 H279302 9.856 3.685 3.117 0.3095 -1.2647 0.6012 40910TIP3 OH279303 6.724 0.430 4.444 -0.7364 0.3515 -0.1631 40910TIP3 H179304 6.736 0.494 4.374 -0.5998 0.4942 -0.0082 40910TIP3 H279305 6.794 0.366 4.429 -0.8019 0.2979 -0.2479 40911TIP3 OH279306 11.395 10.207 12.992 0.5345 0.2360 0.1433 40911TIP3 H179307 11.388 10.112 13.001 1.3945 0.3006 1.8740 40911TIP3 H279308 11.306 10.239 13.003 0.2141 -0.3577 -0.5900 40912TIP3 OH279309 9.539 5.681 11.494 0.4084 -0.2924 0.3260 40912TIP3 H179310 9.474 5.751 11.507 0.1895 -0.7386 1.8381 40912TIP3 H279311 9.575 5.698 11.407 -2.0181 -0.2566 -0.7613 40913TIP3 OH279312 3.531 10.947 3.837 -0.3481 0.0510 0.2796 40913TIP3 H179313 3.518 11.027 3.785 -1.0487 -0.4118 -0.2753 40913TIP3 H279314 3.621 10.922 3.819 -0.7091 -0.3625 -1.1196 40914TIP3 OH279315 4.068 1.716 4.448 -0.7240 0.2415 0.2481 40914TIP3 H179316 4.048 1.709 4.355 -2.1933 0.2824 0.5389 40914TIP3 H279317 4.160 1.743 4.451 -0.7810 0.6612 -1.1881 40915TIP3 OH279318 9.448 6.602 4.504 -0.4982 0.3584 -0.3337 40915TIP3 H179319 9.499 6.561 4.574 -1.3214 1.2163 0.7956 40915TIP3 H279320 9.488 6.688 4.493 -1.1509 0.7064 -0.0376 40916TIP3 OH279321 9.908 11.502 4.341 -0.1437 0.2700 0.0814 40916TIP3 H179322 9.874 11.457 4.418 0.8217 -0.2103 0.2491 40916TIP3 H279323 9.896 11.595 4.360 0.8085 0.1948 1.1901 40917TIP3 OH279324 1.707 6.460 2.656 -0.0783 -0.1831 0.2659 40917TIP3 H179325 1.641 6.512 2.702 -1.2664 0.2252 -1.7872 40917TIP3 H279326 1.679 6.369 2.669 0.0393 -0.1270 0.9597 40918TIP3 OH279327 10.592 0.018 10.519 -0.0505 0.1300 0.9764 40918TIP3 H179328 10.580 -0.046 10.590 0.1602 -0.2757 0.6471 40918TIP3 H279329 10.552 0.098 10.553 -1.2986 -0.4562 0.9804 40919TIP3 OH279330 9.951 8.158 3.127 0.3226 -0.5078 0.4210 40919TIP3 H179331 9.988 8.169 3.214 -0.1613 -1.8602 0.8190 40919TIP3 H279332 9.857 8.150 3.141 0.0552 0.8492 -0.3880 40920TIP3 OH279333 0.865 11.428 2.677 0.5172 0.1149 0.0705 40920TIP3 H179334 0.949 11.473 2.676 0.1691 0.8354 1.0720 40920TIP3 H279335 0.887 11.337 2.696 1.0804 0.2666 0.1776 40921TIP3 OH279336 0.151 8.057 3.950 -0.2122 -0.0904 -0.8017 40921TIP3 H179337 0.133 7.969 3.983 -0.0810 0.1240 -0.1545 40921TIP3 H279338 0.218 8.092 4.008 -0.9767 0.8090 -0.4306 40922TIP3 OH279339 2.330 10.568 12.728 -0.0358 0.6900 -0.0237 40922TIP3 H179340 2.340 10.573 12.823 -1.1764 -1.2421 0.2617 40922TIP3 H279341 2.241 10.600 12.712 -0.3189 -0.1836 -0.2634 40923TIP3 OH279342 9.358 10.423 2.149 -0.0590 -0.0501 0.1929 40923TIP3 H179343 9.409 10.377 2.082 0.6268 0.4061 0.3888 40923TIP3 H279344 9.370 10.371 2.228 1.3567 0.8392 0.6076 40924TIP3 OH279345 8.392 4.198 2.416 0.0004 -0.8019 0.4024 40924TIP3 H179346 8.373 4.263 2.348 0.6480 -1.2926 -0.2577 40924TIP3 H279347 8.438 4.248 2.483 0.4511 -0.5542 -0.0801 40925TIP3 OH279348 6.382 7.418 1.153 -0.1167 -0.4735 -0.2304 40925TIP3 H179349 6.302 7.469 1.136 -0.1459 -0.6657 -0.7009 40925TIP3 H279350 6.365 7.372 1.235 0.3756 1.2142 0.8697 40926TIP3 OH279351 1.939 1.955 4.202 -0.3395 -0.0775 0.3256 40926TIP3 H179352 2.022 1.976 4.245 -0.3977 -2.1473 1.5669 40926TIP3 H279353 1.873 1.969 4.269 -0.7111 -0.8202 0.1251 40927TIP3 OH279354 10.844 8.245 4.087 -0.1239 -0.5902 0.2815 40927TIP3 H179355 10.905 8.299 4.037 -0.3075 -1.6012 -1.0852 40927TIP3 H279356 10.893 8.220 4.165 0.0725 1.2471 0.7886 40928TIP3 OH279357 9.651 9.174 4.245 0.2693 0.0524 0.3715 40928TIP3 H179358 9.720 9.136 4.300 1.1227 1.2923 0.2203 40928TIP3 H279359 9.574 9.176 4.301 0.4875 -0.8862 0.7205 40929TIP3 OH279360 1.498 8.677 8.816 0.7591 0.0480 -0.1496 40929TIP3 H179361 1.562 8.665 8.746 -0.4463 2.6703 -1.8728 40929TIP3 H279362 1.443 8.598 8.812 1.8654 -0.7193 -0.8417 40930TIP3 OH279363 1.774 2.802 3.989 0.3677 0.0742 -0.0700 40930TIP3 H179364 1.696 2.748 3.998 -0.3007 1.0279 0.0060 40930TIP3 H279365 1.800 2.793 3.898 0.4038 -0.5656 0.0048 40931TIP3 OH279366 6.700 8.960 1.603 0.2950 0.3139 0.1547 40931TIP3 H179367 6.724 8.974 1.694 1.6058 -0.2306 -0.0874 40931TIP3 H279368 6.650 8.878 1.602 1.2729 -0.2914 0.2383 40932TIP3 OH279369 2.603 8.182 3.639 -0.1977 0.1488 -0.0527 40932TIP3 H179370 2.597 8.223 3.726 0.1535 -0.2751 0.1757 40932TIP3 H279371 2.516 8.144 3.626 -0.8117 1.6639 -0.6361 40933TIP3 OH279372 2.143 10.269 5.192 0.2780 0.7757 -0.2428 40933TIP3 H179373 2.151 10.236 5.282 0.0418 1.7651 0.1577 40933TIP3 H279374 2.191 10.352 5.194 1.1832 0.2992 -1.3197 40934TIP3 OH279375 1.833 6.124 11.478 0.0961 0.2492 -0.4969 40934TIP3 H179376 1.919 6.160 11.498 0.0375 -0.3787 1.0636 40934TIP3 H279377 1.796 6.103 11.564 -0.5774 -1.8289 -1.2355 40935TIP3 OH279378 1.696 5.296 0.973 -0.1967 0.0073 0.5634 40935TIP3 H179379 1.686 5.211 1.017 1.3084 0.4299 1.7942 40935TIP3 H279380 1.723 5.356 1.042 1.3647 0.8949 -0.7570 40936TIP3 OH279381 4.371 8.740 3.725 -0.0722 0.6169 -0.6459 40936TIP3 H179382 4.326 8.818 3.692 -0.9626 0.4632 0.1601 40936TIP3 H279383 4.407 8.767 3.809 0.0396 0.2938 -0.5903 40937TIP3 OH279384 6.628 8.300 2.795 -0.0659 -0.3157 -0.1289 40937TIP3 H179385 6.636 8.213 2.836 1.0727 0.1912 0.7870 40937TIP3 H279386 6.718 8.328 2.781 -0.4128 0.8708 -0.0713 40938TIP3 OH279387 4.881 10.505 2.136 -0.6283 0.1240 -0.0643 40938TIP3 H179388 4.815 10.449 2.094 -0.1217 -0.5222 -0.0192 40938TIP3 H279389 4.867 10.592 2.097 -2.5124 0.3816 1.0686 40939TIP3 OH279390 4.589 0.786 1.942 0.6180 0.2413 -0.8387 40939TIP3 H179391 4.683 0.772 1.954 0.5326 1.4086 1.8202 40939TIP3 H279392 4.583 0.871 1.899 0.7741 0.1226 -1.0989 40940TIP3 OH279393 0.537 9.550 2.174 0.1665 0.3289 0.1454 40940TIP3 H179394 0.480 9.529 2.100 0.4532 0.8726 -0.2377 40940TIP3 H279395 0.554 9.465 2.216 -0.3222 0.0690 -0.1712 40941TIP3 OH279396 1.807 6.845 4.905 -1.0212 -0.2660 0.4644 40941TIP3 H179397 1.752 6.909 4.859 -2.0919 -0.1436 1.8234 40941TIP3 H279398 1.780 6.760 4.870 -1.8356 -0.1742 0.8212 40942TIP3 OH279399 1.590 5.406 0.404 0.3941 -0.0646 0.4814 40942TIP3 H179400 1.646 5.361 0.341 0.0229 0.3625 -0.1650 40942TIP3 H279401 1.643 5.478 0.437 0.1696 0.4527 -0.2702 40943TIP3 OH279402 3.366 6.501 4.545 -0.3499 -0.0199 0.2557 40943TIP3 H179403 3.326 6.582 4.577 0.3126 -0.4014 2.1403 40943TIP3 H279404 3.442 6.530 4.494 -1.8085 0.6222 -1.6880 40944TIP3 OH279405 0.999 7.341 4.516 0.1498 -0.2737 0.1194 40944TIP3 H179406 1.095 7.336 4.516 0.2491 1.1627 0.3749 40944TIP3 H279407 0.978 7.417 4.462 -0.8668 -0.7276 -0.1543 40945TIP3 OH279408 1.981 3.092 12.678 0.3972 -0.5232 -0.2273 40945TIP3 H179409 1.906 3.151 12.687 1.4755 0.8199 0.1852 40945TIP3 H279410 1.948 3.007 12.709 -0.3699 0.5177 2.0126 40946TIP3 OH279411 3.269 9.034 12.738 -0.6679 -0.0015 -0.1027 40946TIP3 H179412 3.341 8.980 12.770 0.8669 1.2435 -1.2478 40946TIP3 H279413 3.230 8.982 12.668 -0.4955 -0.4554 0.1313 40947TIP3 OH279414 9.876 10.627 9.591 -0.3047 0.5202 -0.1315 40947TIP3 H179415 9.824 10.676 9.655 1.5252 0.1244 1.7491 40947TIP3 H279416 9.895 10.691 9.522 -0.5023 1.5912 0.7754 40948TIP3 OH279417 10.749 1.998 12.267 0.3788 -0.0679 0.7978 40948TIP3 H179418 10.761 1.903 12.264 0.3950 -0.0438 -1.0672 40948TIP3 H279419 10.741 2.018 12.361 1.2522 -1.7814 1.2880 40949TIP3 OH279420 5.825 6.025 0.713 0.2546 -0.3350 -0.7728 40949TIP3 H179421 5.813 5.934 0.739 -1.2063 -0.5322 -2.0305 40949TIP3 H279422 5.805 6.027 0.620 2.0120 0.9679 -1.1911 40950TIP3 OH279423 2.780 9.091 1.760 -0.0194 -0.4494 -0.3715 40950TIP3 H179424 2.766 9.135 1.677 0.7563 -0.7560 -0.6726 40950TIP3 H279425 2.778 8.997 1.739 0.0530 -0.5327 -0.0280 40951TIP3 OH279426 2.202 0.634 3.714 -0.0147 0.0308 0.2483 40951TIP3 H179427 2.213 0.548 3.754 0.1479 -0.7515 -1.3879 40951TIP3 H279428 2.154 0.617 3.632 1.4987 1.2233 -0.9578 40952TIP3 OH279429 9.470 4.996 4.854 -0.0957 0.1262 0.5887 40952TIP3 H179430 9.543 4.938 4.875 0.8427 1.0733 0.0146 40952TIP3 H279431 9.449 5.040 4.937 -2.1147 -2.3540 1.5494 40953TIP3 OH279432 1.076 9.461 12.166 -0.2679 -0.5677 -0.5007 40953TIP3 H179433 1.086 9.366 12.162 -0.1084 -0.4969 -2.7768 40953TIP3 H279434 0.982 9.475 12.181 -0.3709 -1.0719 -0.6850 40954TIP3 OH279435 0.684 2.062 10.388 -0.0580 0.1726 -0.0136 40954TIP3 H179436 0.598 2.065 10.432 -0.1110 -1.1594 0.0253 40954TIP3 H279437 0.742 2.112 10.446 -0.1299 -1.5226 1.6402 40955TIP3 OH279438 11.430 4.822 13.577 0.3558 0.4121 -0.0469 40955TIP3 H179439 11.382 4.803 13.658 0.1050 1.6061 0.0937 40955TIP3 H279440 11.404 4.911 13.553 0.7692 0.2416 -1.2056 40956TIP3 OH279441 3.607 4.300 12.687 0.1104 -0.1079 -0.5688 40956TIP3 H179442 3.626 4.327 12.597 0.8177 -0.0670 -0.4136 40956TIP3 H279443 3.522 4.340 12.707 0.5858 1.0423 -0.7459 40957TIP3 OH279444 1.463 5.893 4.834 0.2375 -0.4160 0.4390 40957TIP3 H179445 1.558 5.889 4.819 0.0243 -0.7080 -0.8949 40957TIP3 H279446 1.443 5.810 4.878 0.5617 -0.4741 0.4799 40958TIP3 OH279447 1.743 7.478 10.043 -0.0900 0.1051 0.4435 40958TIP3 H179448 1.755 7.440 10.130 1.5073 -0.0472 0.1990 40958TIP3 H279449 1.791 7.418 9.985 1.2149 1.6522 -0.1518 40959TIP3 OH279450 7.350 9.725 0.843 -0.0949 0.0840 0.1070 40959TIP3 H179451 7.369 9.818 0.828 1.9137 0.1357 2.4216 40959TIP3 H279452 7.293 9.725 0.920 -0.6792 -0.5970 -0.3147 40960TIP3 OH279453 7.845 8.851 10.916 0.5919 -0.1170 0.2774 40960TIP3 H179454 7.834 8.937 10.877 -1.0967 -1.1205 -1.6759 40960TIP3 H279455 7.938 8.832 10.906 0.5315 0.4054 -1.8477 40961TIP3 OH279456 11.490 5.682 3.376 -0.1731 -0.1509 -0.3548 40961TIP3 H179457 11.415 5.722 3.331 -0.3228 0.5973 0.5320 40961TIP3 H279458 11.467 5.686 3.469 0.7667 -0.3355 -0.1040 40962TIP3 OH279459 3.115 3.079 11.686 -0.0922 -0.0263 0.1581 40962TIP3 H179460 3.023 3.106 11.687 0.0356 0.4198 0.0890 40962TIP3 H279461 3.163 3.160 11.704 0.2822 -0.2781 0.2815 40963TIP3 OH279462 5.915 1.761 4.781 0.5869 0.4318 1.0022 40963TIP3 H179463 5.923 1.676 4.825 1.8208 -0.1511 -0.2682 40963TIP3 H279464 5.825 1.763 4.750 0.1795 0.1439 2.1081 40964TIP3 OH279465 4.425 6.196 0.947 -0.6302 -0.6536 -0.0077 40964TIP3 H179466 4.520 6.193 0.936 -0.5687 -1.7944 0.6792 40964TIP3 H279467 4.390 6.159 0.866 -0.4420 -1.4014 0.2470 40965TIP3 OH279468 10.370 8.816 2.391 0.1216 0.4782 0.3354 40965TIP3 H179469 10.372 8.858 2.305 -0.3304 1.3965 0.7589 40965TIP3 H279470 10.457 8.778 2.401 0.2995 0.6888 -0.3780 40966TIP3 OH279471 2.460 7.291 3.319 -0.3809 -0.4770 0.1846 40966TIP3 H179472 2.524 7.330 3.379 1.1465 -2.1205 -0.2940 40966TIP3 H279473 2.383 7.274 3.374 -0.0107 0.4916 1.0372 40967TIP3 OH279474 6.859 0.861 2.056 -0.3079 -0.2072 0.3332 40967TIP3 H179475 6.935 0.850 1.999 0.3615 -0.0586 1.1802 40967TIP3 H279476 6.846 0.956 2.060 -1.6343 -0.2711 -1.1902 40968TIP3 OH279477 2.186 8.823 3.058 -0.0498 0.0981 -0.5206 40968TIP3 H179478 2.167 8.826 3.152 -0.1697 2.2994 -0.5541 40968TIP3 H279479 2.103 8.798 3.018 -0.1246 -0.3904 -0.0614 40969TIP3 OH279480 11.007 6.059 3.400 -0.1095 0.0950 0.2102 40969TIP3 H179481 10.968 6.079 3.315 1.9438 -1.7657 -1.2871 40969TIP3 H279482 10.933 6.060 3.461 -1.5824 1.8958 -1.4830 40970TIP3 OH279483 0.075 7.406 4.947 -0.0838 0.2576 0.4495 40970TIP3 H179484 0.002 7.347 4.927 0.4842 0.1620 -1.5872 40970TIP3 H279485 0.151 7.363 4.907 0.4270 2.1209 -0.7112 40971TIP3 OH279486 9.749 9.316 3.368 0.2309 -0.6225 -0.0652 40971TIP3 H179487 9.820 9.252 3.371 -0.1702 -1.1196 -0.7667 40971TIP3 H279488 9.698 9.290 3.291 0.3814 0.8915 -0.6983 40972TIP3 OH279489 0.714 9.500 0.512 -0.0785 -0.0128 0.8526 40972TIP3 H179490 0.632 9.452 0.524 -0.2052 0.2560 1.0593 40972TIP3 H279491 0.773 9.436 0.473 -0.6860 0.0602 -0.2368 40973TIP3 OH279492 1.038 2.411 11.133 0.1665 0.1204 0.5379 40973TIP3 H179493 1.118 2.442 11.091 2.0328 -3.2290 1.1700 40973TIP3 H279494 0.968 2.437 11.074 1.8010 2.3014 -0.5875 40974TIP3 OH279495 9.916 2.337 0.234 0.1920 -0.3495 0.1585 40974TIP3 H179496 9.871 2.258 0.202 0.2053 -0.3917 0.2457 40974TIP3 H279497 9.919 2.395 0.157 -0.1832 -0.2683 0.2069 40975TIP3 OH279498 11.457 8.195 1.859 -0.1513 0.2770 0.5134 40975TIP3 H179499 11.432 8.162 1.945 -0.5740 0.5494 0.5034 40975TIP3 H279500 11.373 8.207 1.813 0.0326 0.6796 0.2711 40976TIP3 OH279501 9.166 8.634 3.927 0.5054 -0.1898 -0.0297 40976TIP3 H179502 9.175 8.661 3.836 1.5327 0.5178 0.2624 40976TIP3 H279503 9.249 8.593 3.948 0.2885 -0.3160 0.5977 40977TIP3 OH279504 1.822 0.230 9.550 0.6450 -0.4053 0.3806 40977TIP3 H179505 1.896 0.272 9.594 1.1233 -1.5796 0.7309 40977TIP3 H279506 1.860 0.191 9.471 0.0562 0.4872 -0.3631 40978TIP3 OH279507 2.550 5.898 3.572 -1.3058 0.0691 0.2157 40978TIP3 H179508 2.478 5.961 3.570 -1.5184 -0.1694 0.1379 40978TIP3 H279509 2.563 5.880 3.665 -0.1216 1.4671 0.3526 40979TIP3 OH279510 2.954 8.309 3.993 -0.1919 -0.0898 0.1485 40979TIP3 H179511 2.906 8.236 3.954 -1.4071 0.2714 0.9035 40979TIP3 H279512 2.999 8.350 3.920 0.3770 -1.4896 -0.3091 40980TIP3 OH279513 0.986 9.771 4.754 -0.0893 -0.0074 0.1510 40980TIP3 H179514 0.989 9.809 4.841 -0.8522 0.1985 0.0972 40980TIP3 H279515 0.983 9.676 4.769 0.0691 0.0160 0.3357 40981TIP3 OH279516 4.019 6.193 9.687 -0.7704 -0.1168 0.3638 40981TIP3 H179517 4.054 6.273 9.649 -1.9596 0.3844 0.2747 40981TIP3 H279518 3.939 6.176 9.638 -1.2257 -0.6222 1.2514 40982TIP3 OH279519 1.573 6.507 2.271 -0.2569 0.1239 0.1196 40982TIP3 H179520 1.523 6.586 2.253 -1.0083 -0.2628 0.4584 40982TIP3 H279521 1.584 6.466 2.186 1.2637 1.2257 -0.2534 40983TIP3 OH279522 7.587 2.531 4.627 0.0559 0.7579 0.2167 40983TIP3 H179523 7.543 2.557 4.546 1.1937 0.8791 -0.3851 40983TIP3 H279524 7.516 2.513 4.688 -0.8167 1.7930 -0.4505 40984TIP3 OH279525 2.793 6.700 1.397 -0.3428 0.4514 0.1183 40984TIP3 H179526 2.882 6.671 1.418 -1.0080 0.1726 2.8978 40984TIP3 H279527 2.792 6.793 1.419 -0.6950 0.5035 -0.1018 40985TIP3 OH279528 7.086 8.726 1.728 0.1328 0.1055 0.0615 40985TIP3 H179529 7.003 8.694 1.764 -0.2586 2.0217 0.9688 40985TIP3 H279530 7.060 8.787 1.658 0.8234 -0.5131 -0.7547 40986TIP3 OH279531 11.293 1.623 3.081 0.2783 -0.2285 0.5922 40986TIP3 H179532 11.349 1.579 3.017 0.2910 1.2027 -0.4205 40986TIP3 H279533 11.326 1.591 3.166 1.5837 -0.6282 -0.0271 40987TIP3 OH279534 0.163 6.805 0.145 -0.3228 0.1197 0.7279 40987TIP3 H179535 0.174 6.876 0.208 1.4697 0.7645 -0.2626 40987TIP3 H279536 0.113 6.844 0.073 -0.6472 -0.0682 0.8454 40988TIP3 OH279537 9.789 6.257 12.453 -0.1322 0.2552 -0.1556 40988TIP3 H179538 9.722 6.213 12.401 -1.7128 1.4822 0.7464 40988TIP3 H279539 9.857 6.280 12.390 -0.5098 -1.0747 -1.0890 40989TIP3 OH279540 2.161 9.329 3.854 -0.7199 -0.2679 0.0258 40989TIP3 H179541 2.090 9.326 3.919 -1.0677 4.2665 0.2171 40989TIP3 H279542 2.239 9.305 3.903 -1.5145 -0.9359 1.0165 40990TIP3 OH279543 3.732 7.679 12.745 0.2903 0.1401 -0.3269 40990TIP3 H179544 3.701 7.766 12.769 -0.7181 -0.3317 0.1241 40990TIP3 H279545 3.706 7.669 12.653 1.3093 0.6917 -0.6962 40991TIP3 OH279546 0.756 7.434 3.310 0.0831 0.4393 0.7200 40991TIP3 H179547 0.759 7.508 3.370 -0.4176 -0.0757 1.4045 40991TIP3 H279548 0.808 7.461 3.234 0.2996 1.2951 1.1686 40992TIP3 OH279549 0.234 10.911 3.746 0.0855 0.3089 0.2050 40992TIP3 H179550 0.306 10.882 3.691 -0.5109 -0.7476 -0.0411 40992TIP3 H279551 0.273 10.978 3.803 1.0425 0.3804 -0.5035 40993TIP3 OH279552 0.466 10.446 2.545 -0.2591 -0.3994 0.2272 40993TIP3 H179553 0.557 10.452 2.573 -0.0855 -1.0750 -0.1831 40993TIP3 H279554 0.426 10.384 2.606 -0.6016 0.3584 0.7880 40994TIP3 OH279555 9.476 8.619 2.421 -0.2340 -1.0602 -0.0345 40994TIP3 H179556 9.444 8.702 2.455 2.6887 0.2126 -0.1185 40994TIP3 H279557 9.449 8.555 2.487 -2.3894 -0.0632 0.1219 40995TIP3 OH279558 3.777 8.657 3.267 -0.3396 -0.0320 -0.1733 40995TIP3 H179559 3.708 8.626 3.209 0.6183 -0.7541 -0.9744 40995TIP3 H279560 3.795 8.583 3.325 -0.2733 0.1712 0.0676 40996TIP3 OH279561 0.326 0.004 12.615 0.3159 0.0078 -0.7430 40996TIP3 H179562 0.253 0.039 12.667 1.3968 1.6633 -0.2453 40996TIP3 H279563 0.288 -0.011 12.528 -1.2384 -1.6986 0.1679 40997TIP3 OH279564 7.861 6.155 1.548 1.1442 0.1285 0.1934 40997TIP3 H179565 7.784 6.211 1.562 0.4577 -0.0777 -2.3944 40997TIP3 H279566 7.934 6.209 1.580 0.1082 0.8412 1.5076 40998TIP3 OH279567 10.877 5.618 0.220 0.6920 -0.5098 0.3496 40998TIP3 H179568 10.903 5.673 0.147 0.1558 -1.4167 -0.5504 40998TIP3 H279569 10.832 5.677 0.280 2.6763 0.6010 0.8253 40999TIP3 OH279570 5.459 7.554 12.234 -0.2285 -0.1898 -0.1781 40999TIP3 H179571 5.427 7.494 12.166 1.7134 1.4886 -2.7666 40999TIP3 H279572 5.404 7.631 12.227 -0.3285 -0.1901 0.5289 41000TIP3 OH279573 10.005 4.321 9.747 -0.2210 0.6908 -0.0378 41000TIP3 H179574 10.070 4.381 9.711 -0.8133 1.3432 -0.0369 41000TIP3 H279575 10.033 4.305 9.837 -0.2401 1.2253 0.0612 41001TIP3 OH279576 11.421 1.463 2.909 0.0021 -0.5681 0.5635 41001TIP3 H179577 11.502 1.504 2.877 -0.0756 0.1328 1.2409 41001TIP3 H279578 11.364 1.462 2.832 -1.5621 4.5034 1.3000 41002TIP3 OH279579 1.187 3.738 5.121 -0.0027 0.2829 0.1979 41002TIP3 H179580 1.253 3.784 5.172 0.0243 -0.6465 1.0340 41002TIP3 H279581 1.210 3.645 5.129 -1.3346 -0.0567 0.4466 41003TIP3 OH279582 4.240 11.039 5.027 -0.0514 0.5426 0.0375 41003TIP3 H179583 4.296 10.974 5.071 -0.6419 0.1675 0.2426 41003TIP3 H279584 4.184 11.073 5.096 -0.4665 0.5025 -0.2769 41004TIP3 OH279585 7.192 7.411 2.819 0.2552 0.3055 0.1364 41004TIP3 H179586 7.276 7.455 2.806 -0.4555 1.0165 -2.4921 41004TIP3 H279587 7.151 7.458 2.892 0.4584 2.6095 -1.1524 41005TIP3 OH279588 0.165 0.224 1.503 -0.8310 0.3148 -0.3178 41005TIP3 H179589 0.159 0.315 1.473 1.7187 0.5773 -0.3036 41005TIP3 H279590 0.221 0.229 1.581 0.3575 -1.3554 -1.0017 41006TIP3 OH279591 1.774 9.239 3.143 0.1339 0.1107 -0.8205 41006TIP3 H179592 1.820 9.233 3.059 1.1238 1.3175 -0.4036 41006TIP3 H279593 1.839 9.213 3.208 -1.1035 -2.4717 -0.4844 41007TIP3 OH279594 8.594 1.410 1.858 -0.4663 0.5256 0.0994 41007TIP3 H179595 8.532 1.434 1.926 0.7470 0.1166 1.4015 41007TIP3 H279596 8.608 1.316 1.871 -0.0482 0.4876 -0.5729 41008TIP3 OH279597 1.464 1.778 0.204 -0.1657 0.5145 0.4088 41008TIP3 H179598 1.540 1.721 0.208 -0.9145 -0.7117 -1.4529 41008TIP3 H279599 1.494 1.857 0.159 0.6325 1.2296 2.1206 41009TIP3 OH279600 10.751 3.008 12.477 0.4152 0.3342 -0.2923 41009TIP3 H179601 10.802 2.940 12.434 0.9123 0.9204 -0.6372 41009TIP3 H279602 10.741 2.977 12.567 -2.1463 -1.7818 -1.1603 41010TIP3 OH279603 8.565 10.151 3.409 -0.0113 -0.3804 0.1755 41010TIP3 H179604 8.500 10.221 3.402 0.6373 0.3409 1.1326 41010TIP3 H279605 8.563 10.127 3.502 1.3894 -0.0361 0.3161 41011TIP3 OH279606 10.422 5.704 1.326 0.1580 0.0107 -0.1866 41011TIP3 H179607 10.460 5.621 1.299 0.6568 -0.1203 0.8740 41011TIP3 H279608 10.349 5.680 1.383 0.0721 0.3005 -0.1723 41012TIP3 OH279609 0.801 8.878 3.844 0.1291 -0.0680 0.2230 41012TIP3 H179610 0.748 8.914 3.773 -1.8792 -1.1995 1.0842 41012TIP3 H279611 0.878 8.841 3.799 -2.6372 -3.8927 -2.0135 41013TIP3 OH279612 0.966 10.589 2.313 -0.2012 0.7756 0.2697 41013TIP3 H179613 1.017 10.593 2.394 0.7620 1.7787 -0.3761 41013TIP3 H279614 1.021 10.539 2.253 -1.1369 -0.4137 0.3620 41014TIP3 OH279615 11.096 3.627 2.417 0.2164 -0.9853 0.1194 41014TIP3 H179616 11.057 3.710 2.391 -1.8381 -1.2159 2.1266 41014TIP3 H279617 11.187 3.632 2.388 0.2570 2.0996 0.5185 41015TIP3 OH279618 2.712 5.617 12.275 0.0686 -0.3850 0.3332 41015TIP3 H179619 2.734 5.570 12.194 -0.8803 -0.4046 0.0694 41015TIP3 H279620 2.795 5.627 12.321 0.7489 0.2119 -0.9608 41016TIP3 OH279621 0.667 7.582 11.051 -0.1425 0.2572 0.0593 41016TIP3 H179622 0.588 7.530 11.038 1.6115 -2.4517 -0.7059 41016TIP3 H279623 0.658 7.655 10.990 -1.6614 -0.4680 -0.6469 41017TIP3 OH279624 2.212 0.353 1.558 -0.0285 0.0285 0.1047 41017TIP3 H179625 2.194 0.403 1.478 -0.3020 -2.3026 -1.3858 41017TIP3 H279626 2.149 0.387 1.621 -2.1283 -0.2660 -1.6760 41018TIP3 OH279627 0.654 10.202 3.663 0.4420 0.2066 -0.2632 41018TIP3 H179628 0.707 10.267 3.709 1.1056 -0.0569 -0.6522 41018TIP3 H279629 0.567 10.211 3.703 0.9166 0.2061 0.8202 41019TIP3 OH279630 7.034 8.155 13.289 -0.4886 0.2112 0.2549 41019TIP3 H179631 7.039 8.065 13.321 0.0554 0.5258 1.0850 41019TIP3 H279632 7.083 8.206 13.353 1.6265 0.7414 -1.6647 41020TIP3 OH279633 6.896 10.139 3.748 0.5430 0.2621 0.4477 41020TIP3 H179634 6.824 10.168 3.691 -0.8957 -0.5643 1.7702 41020TIP3 H279635 6.917 10.051 3.716 0.1667 0.0488 0.7774 41021TIP3 OH279636 3.012 10.278 2.097 -0.2047 0.6790 0.1409 41021TIP3 H179637 2.937 10.245 2.147 1.6743 -0.2686 2.5864 41021TIP3 H279638 3.011 10.372 2.112 -0.6740 0.6269 0.4758 41022TIP3 OH279639 10.735 7.787 1.580 -0.4736 -0.0619 0.2243 41022TIP3 H179640 10.808 7.832 1.623 -0.1516 -1.5937 1.3513 41022TIP3 H279641 10.659 7.808 1.635 -1.2722 2.7266 -1.7342 41023TIP3 OH279642 9.869 6.147 0.943 0.3644 0.2717 0.0706 41023TIP3 H179643 9.873 6.115 1.033 -1.4071 -0.2759 -0.0212 41023TIP3 H279644 9.874 6.068 0.890 0.0308 0.4881 -0.2823 41024TIP3 OH279645 9.718 0.794 3.445 -0.7927 0.2849 -0.4524 41024TIP3 H179646 9.795 0.828 3.399 1.0954 -0.7721 1.7308 41024TIP3 H279647 9.727 0.699 3.442 -0.3583 0.1441 2.2740 41025TIP3 OH279648 7.679 7.808 1.321 -0.1915 -0.0748 0.5762 41025TIP3 H179649 7.707 7.767 1.403 -0.4371 0.8056 1.1212 41025TIP3 H279650 7.700 7.901 1.333 2.0342 -0.2346 -1.3234 41026TIP3 OH279651 5.914 8.013 5.042 0.4126 -0.0002 0.4728 41026TIP3 H179652 5.844 7.996 4.979 0.7807 1.9799 -0.5513 41026TIP3 H279653 5.975 7.940 5.030 -0.5982 -0.8014 0.1085 41027TIP3 OH279654 7.840 4.829 4.509 1.2418 0.0203 -0.0125 41027TIP3 H179655 7.771 4.821 4.576 2.5779 2.1619 1.7586 41027TIP3 H279656 7.921 4.836 4.559 2.3728 1.1885 -1.8904 41028TIP3 OH279657 0.400 2.527 4.879 0.6324 0.4466 0.6320 41028TIP3 H179658 0.408 2.572 4.795 2.4401 -0.9481 -0.0170 41028TIP3 H279659 0.307 2.505 4.885 0.5132 0.2463 -1.2075 41029TIP3 OH279660 1.520 4.859 0.616 -0.1030 -0.0056 0.1748 41029TIP3 H179661 1.563 4.775 0.632 -0.3729 -0.4009 -1.0310 41029TIP3 H279662 1.427 4.841 0.629 -0.0954 0.3465 0.7914 41030TIP3 OH279663 0.529 5.569 1.777 -0.8593 0.2253 -0.5376 41030TIP3 H179664 0.573 5.643 1.820 -0.2471 -0.3121 -0.2234 41030TIP3 H279665 0.436 5.593 1.779 -0.7039 0.8365 -0.1366 41031TIP3 OH279666 5.022 6.390 0.944 -0.1889 0.3915 0.2424 41031TIP3 H179667 4.954 6.323 0.937 1.6106 -1.4162 -1.4938 41031TIP3 H279668 4.986 6.467 0.901 -1.2581 -0.4318 -0.3822 41032TIP3 OH279669 1.913 6.593 2.825 -0.0482 0.1381 0.1894 41032TIP3 H179670 1.954 6.623 2.743 -0.6811 0.3515 -0.0552 41032TIP3 H279671 1.852 6.525 2.797 1.9699 -2.0625 0.8170 41033TIP3 OH279672 9.508 2.027 13.449 -0.1141 -0.1296 -0.0118 41033TIP3 H179673 9.512 2.122 13.464 1.8676 -0.0782 -0.5128 41033TIP3 H279674 9.497 1.990 13.536 0.4969 0.5317 0.3647 41034TIP3 OH279675 8.250 1.916 0.487 0.5770 -0.1242 -0.7343 41034TIP3 H179676 8.282 2.002 0.516 1.9933 -0.6343 -0.7383 41034TIP3 H279677 8.302 1.896 0.409 0.5006 -1.1489 -0.5326 41035TIP3 OH279678 10.079 6.116 2.503 -0.4362 0.7461 0.1395 41035TIP3 H179679 10.035 6.199 2.487 0.2624 1.1366 0.2194 41035TIP3 H279680 10.158 6.139 2.551 0.0374 0.0885 -0.3093 41036TIP3 OH279681 4.205 9.830 0.946 -0.2250 0.4795 -0.4177 41036TIP3 H179682 4.189 9.747 0.992 -0.3125 0.2277 -0.8973 41036TIP3 H279683 4.212 9.895 1.016 -1.4441 0.2861 -0.0992 41037TIP3 OH279684 2.850 10.560 1.798 -0.0333 -0.0059 -0.6012 41037TIP3 H179685 2.798 10.483 1.775 -0.7554 0.3491 -0.1937 41037TIP3 H279686 2.785 10.625 1.826 0.4556 1.1132 -1.9317 41038TIP3 OH279687 8.327 2.840 3.652 0.6791 0.2271 -0.2967 41038TIP3 H179688 8.302 2.748 3.645 -0.4232 0.5567 -0.9746 41038TIP3 H279689 8.272 2.884 3.587 0.5467 1.4814 0.6421 41039TIP3 OH279690 5.279 2.574 10.583 0.5901 0.0732 -0.0043 41039TIP3 H179691 5.327 2.515 10.525 1.3029 0.6141 0.0186 41039TIP3 H279692 5.228 2.517 10.640 0.9947 -0.5017 -0.2153 41040TIP3 OH279693 2.852 9.852 3.756 -0.5041 0.3705 -0.0695 41040TIP3 H179694 2.813 9.938 3.773 -1.5618 -0.1930 0.4650 41040TIP3 H279695 2.777 9.793 3.745 0.1470 -0.1095 -2.6386 41041TIP3 OH279696 6.461 4.467 4.039 0.0355 -0.0208 -0.0291 41041TIP3 H179697 6.549 4.502 4.024 0.0864 -0.8527 -1.8478 41041TIP3 H279698 6.428 4.444 3.953 -2.7142 1.8690 0.3922 41042TIP3 OH279699 10.671 7.496 1.566 -0.5458 0.7756 0.2422 41042TIP3 H179700 10.601 7.508 1.502 -1.6340 0.2206 1.2897 41042TIP3 H279701 10.697 7.585 1.589 -0.7963 0.9882 -0.2622 41043TIP3 OH279702 6.296 6.974 2.049 -0.6248 -0.1786 -0.8889 41043TIP3 H179703 6.297 7.052 1.994 2.6700 0.3455 -0.2961 41043TIP3 H279704 6.239 6.998 2.123 -0.9032 1.0844 -1.4873 41044TIP3 OH279705 7.517 3.902 2.524 -0.5147 0.1655 -0.1994 41044TIP3 H179706 7.563 3.874 2.444 2.6394 0.6820 1.2604 41044TIP3 H279707 7.520 3.826 2.581 -1.9391 0.0899 -0.1923 41045TIP3 OH279708 2.338 6.129 4.188 -0.3562 0.2766 0.0381 41045TIP3 H179709 2.280 6.171 4.252 0.1327 0.5073 0.3408 41045TIP3 H279710 2.413 6.189 4.181 0.8252 -0.9670 1.2178 41046TIP3 OH279711 1.873 1.517 2.987 -0.6934 -0.2162 0.1729 41046TIP3 H179712 1.813 1.529 2.913 -0.8574 -1.8468 -0.0008 41046TIP3 H279713 1.825 1.551 3.063 -0.2938 2.0157 -0.5045 41047TIP3 OH279714 0.890 5.774 1.149 0.2928 0.3215 -0.7610 41047TIP3 H179715 0.942 5.851 1.126 0.4555 0.2672 -0.5799 41047TIP3 H279716 0.897 5.769 1.245 -0.6538 0.7531 -0.6569 41048TIP3 OH279717 9.938 7.923 13.054 0.3392 -0.2578 0.5081 41048TIP3 H179718 9.953 7.933 12.960 -0.1118 -0.1158 0.4472 41048TIP3 H279719 9.903 8.008 13.081 -0.1680 -0.5190 0.6737 41049TIP3 OH279720 7.602 5.675 5.070 -0.0153 0.1689 0.6297 41049TIP3 H179721 7.566 5.733 5.137 -0.5708 -1.0349 1.4172 41049TIP3 H279722 7.655 5.612 5.120 -0.4689 -0.7745 -0.0464 41050TIP3 OH279723 2.625 5.913 3.029 0.3135 0.6132 0.0390 41050TIP3 H179724 2.542 5.941 2.990 -0.4667 -0.5237 0.8059 41050TIP3 H279725 2.651 5.986 3.085 -0.7928 0.5343 0.6925 41051TIP3 OH279726 7.195 3.101 3.060 0.5369 0.0301 -0.0112 41051TIP3 H179727 7.121 3.128 3.115 1.3460 0.3124 0.9507 41051TIP3 H279728 7.199 3.168 2.991 -0.9311 -0.7158 -0.8702 41052TIP3 OH279729 5.367 9.864 1.068 0.1490 -0.2903 -0.4461 41052TIP3 H179730 5.275 9.870 1.044 0.2431 0.9711 -0.6001 41052TIP3 H279731 5.408 9.938 1.023 1.3934 -1.2887 -1.0193 41053TIP3 OH279732 6.339 0.829 3.421 -0.2960 -0.6825 0.0748 41053TIP3 H179733 6.363 0.791 3.336 0.8692 -0.4273 0.2736 41053TIP3 H279734 6.396 0.905 3.430 0.1468 -1.1680 1.4523 41054TIP3 OH279735 8.721 5.009 3.555 -0.6372 0.1330 0.3547 41054TIP3 H179736 8.777 5.037 3.483 -0.6216 -0.2832 0.1975 41054TIP3 H279737 8.738 4.915 3.563 -0.4733 0.2189 1.0483 41055TIP3 OH279738 10.054 9.034 2.476 0.5213 -0.7776 0.4936 41055TIP3 H179739 9.971 9.051 2.519 -0.8595 -0.3049 -2.1334 41055TIP3 H279740 10.037 8.959 2.420 1.4889 0.0255 -0.9383 41056TIP3 OH279741 5.273 5.555 1.894 0.0624 0.4001 0.5013 41056TIP3 H179742 5.355 5.588 1.855 -0.7265 2.0269 0.1267 41056TIP3 H279743 5.234 5.632 1.934 -1.2459 -0.3856 0.7708 41057TIP3 OH279744 10.817 2.215 11.901 0.4965 -0.1793 -0.0261 41057TIP3 H179745 10.827 2.300 11.946 0.3152 -0.9014 1.4437 41057TIP3 H279746 10.903 2.175 11.905 -0.0419 -1.2681 1.8907 41058TIP3 OH279747 1.497 4.685 3.634 0.0247 -0.6768 0.0892 41058TIP3 H179748 1.498 4.709 3.727 1.1993 1.1565 -0.3523 41058TIP3 H279749 1.568 4.621 3.625 -0.9952 -1.9506 0.6625 41059TIP3 OH279750 4.053 1.059 1.412 0.4007 0.2365 0.1583 41059TIP3 H179751 4.031 1.152 1.407 1.9053 0.6184 0.0936 41059TIP3 H279752 4.080 1.045 1.503 -0.5689 -0.3241 0.3658 41060TIP3 OH279753 3.464 11.250 2.630 -0.3795 -0.4201 -0.0698 41060TIP3 H179754 3.472 11.297 2.713 -1.3077 -2.4780 1.2512 41060TIP3 H279755 3.492 11.314 2.564 1.5199 0.9099 1.8832 41061TIP3 OH279756 0.259 2.174 1.374 -0.0719 -0.4163 0.8298 41061TIP3 H179757 0.305 2.094 1.354 2.6353 1.1059 0.5097 41061TIP3 H279758 0.283 2.193 1.465 0.2282 0.5789 0.5532 41062TIP3 OH279759 11.523 8.052 2.562 -0.2389 -0.1075 -0.2355 41062TIP3 H179760 11.617 8.037 2.557 0.0996 1.4809 0.7850 41062TIP3 H279761 11.501 8.094 2.478 -0.5769 -2.7674 -1.6030 41063TIP3 OH279762 3.105 9.478 0.188 -0.4476 0.1512 0.0666 41063TIP3 H179763 3.102 9.539 0.261 -0.0029 -0.4714 0.6099 41063TIP3 H279764 3.030 9.420 0.201 -0.7931 0.4840 -0.3777 41064TIP3 OH279765 2.973 2.954 4.805 0.0360 0.2045 0.3646 41064TIP3 H179766 2.891 3.000 4.792 0.9355 2.2234 1.3394 41064TIP3 H279767 3.008 2.989 4.887 2.2463 0.0507 -0.4223 41065TIP3 OH279768 6.699 0.778 3.996 -0.0405 0.6802 0.1168 41065TIP3 H179769 6.648 0.712 3.949 0.0591 -0.3044 1.3371 41065TIP3 H279770 6.637 0.850 4.010 -0.3133 0.6206 -0.7321 41066TIP3 OH279771 0.851 7.994 11.240 -0.2326 0.2351 0.4444 41066TIP3 H179772 0.765 7.958 11.261 0.1605 -0.6981 0.4963 41066TIP3 H279773 0.860 7.982 11.146 -0.3590 0.7891 0.3590 41067TIP3 OH279774 1.484 6.104 5.104 0.7521 0.3457 0.1844 41067TIP3 H179775 1.427 6.029 5.118 0.5888 0.2025 -1.1150 41067TIP3 H279776 1.518 6.126 5.191 -0.7579 0.0302 0.8744 41068TIP3 OH279777 9.190 5.217 3.306 0.3740 -0.1789 -0.2232 41068TIP3 H179778 9.111 5.255 3.343 0.3397 -0.4997 0.0373 41068TIP3 H279779 9.196 5.256 3.218 -1.2471 -1.7531 -1.0961 41069TIP3 OH279780 6.050 1.719 2.512 0.8404 0.1006 -0.2707 41069TIP3 H179781 6.096 1.661 2.451 0.6744 -0.6796 0.3443 41069TIP3 H279782 6.111 1.791 2.526 1.9310 -0.9607 0.5997 41070TIP3 OH279783 2.635 8.350 4.897 -0.4889 0.1544 -0.1598 41070TIP3 H179784 2.692 8.293 4.949 -0.4877 2.2020 2.2571 41070TIP3 H279785 2.683 8.362 4.815 0.7468 -1.1491 0.3200 41071TIP3 OH279786 7.257 2.415 1.330 0.0106 -0.1304 -0.1432 41071TIP3 H179787 7.325 2.454 1.385 0.0454 -2.4135 1.5868 41071TIP3 H279788 7.184 2.401 1.390 -0.2663 -1.9715 -0.8685 41072TIP3 OH279789 6.235 8.132 0.953 -0.0121 -0.0950 -0.5531 41072TIP3 H179790 6.173 8.167 0.889 -0.6872 -2.4658 -1.3077 41072TIP3 H279791 6.188 8.060 0.995 1.6672 -0.9058 0.0326 41073TIP3 OH279792 8.816 10.317 0.526 -0.6097 0.7425 0.2938 41073TIP3 H179793 8.826 10.356 0.612 1.1451 0.3498 0.2962 41073TIP3 H279794 8.876 10.365 0.470 1.1255 -1.4270 0.1555 41074TIP3 OH279795 4.567 6.175 1.251 -0.7185 -0.8473 -0.0075 41074TIP3 H179796 4.471 6.171 1.248 -0.6924 -1.1335 -0.6880 41074TIP3 H279797 4.593 6.188 1.160 -0.0568 -1.9550 0.0078 41075TIP3 OH279798 2.075 8.653 1.186 -0.0312 -0.1320 -0.2184 41075TIP3 H179799 2.121 8.736 1.201 1.0434 -0.8496 0.6839 41075TIP3 H279800 2.026 8.639 1.267 0.9672 -1.0839 0.2372 41076TIP3 OH279801 5.522 10.855 1.502 -0.5764 -0.0583 -0.2199 41076TIP3 H179802 5.455 10.913 1.467 -0.5241 -1.2226 -2.3977 41076TIP3 H279803 5.597 10.866 1.444 0.3009 -0.5211 0.7815 41077TIP3 OH279804 11.169 7.422 0.701 -0.1366 -0.4540 -0.1377 41077TIP3 H179805 11.200 7.473 0.775 -0.4314 -0.7114 0.1679 41077TIP3 H279806 11.084 7.460 0.680 0.8804 1.0605 -1.7622 41078TIP3 OH279807 6.766 5.234 4.722 -0.4060 0.0182 -0.3893 41078TIP3 H179808 6.802 5.322 4.735 1.8624 -0.7837 -0.8208 41078TIP3 H279809 6.767 5.194 4.809 -0.9874 0.2363 -0.2763 41079TIP3 OH279810 5.611 1.705 11.896 -0.1742 0.3683 0.0628 41079TIP3 H179811 5.670 1.657 11.954 1.3938 1.8091 -0.2848 41079TIP3 H279812 5.558 1.758 11.956 -0.7680 -0.5151 0.3410 41080TIP3 OH279813 2.777 7.835 1.809 -0.2613 -0.4025 0.2023 41080TIP3 H179814 2.759 7.891 1.733 -1.9367 0.8994 1.4826 41080TIP3 H279815 2.872 7.837 1.817 -0.0677 -0.1933 -1.5632 41081TIP3 OH279816 0.949 10.549 3.200 -0.1697 -0.5447 0.5753 41081TIP3 H179817 1.014 10.573 3.266 1.1000 -1.9783 -0.0967 41081TIP3 H279818 0.907 10.632 3.176 2.3211 0.6703 0.0896 41082TIP3 OH279819 2.456 10.984 4.845 -0.5459 -0.4843 -0.2809 41082TIP3 H179820 2.433 10.946 4.760 -1.3373 0.8502 -0.6968 41082TIP3 H279821 2.403 10.935 4.908 -0.5104 -0.9858 -0.6353 41083TIP3 OH279822 2.681 9.665 11.659 0.2159 0.3887 0.4087 41083TIP3 H179823 2.756 9.649 11.716 -0.5352 1.2796 1.6957 41083TIP3 H279824 2.611 9.611 11.697 -0.3581 1.1792 0.4955 41084TIP3 OH279825 0.122 10.255 0.344 0.0599 0.1092 0.6343 41084TIP3 H179826 0.107 10.323 0.409 0.3871 0.8819 -0.0830 41084TIP3 H279827 0.147 10.302 0.265 0.0108 -0.8314 0.0401 41085TIP3 OH279828 11.040 0.959 0.779 0.2843 -0.2349 0.2312 41085TIP3 H179829 10.992 0.965 0.697 0.9648 1.6800 -0.0721 41085TIP3 H279830 11.017 1.039 0.827 1.6645 -0.2073 0.8997 41086TIP3 OH279831 6.792 8.282 4.414 0.2158 0.0954 0.4704 41086TIP3 H179832 6.847 8.212 4.448 0.1893 0.4823 1.3369 41086TIP3 H279833 6.790 8.267 4.320 0.6017 -0.7817 0.5890 41087TIP3 OH279834 1.874 3.538 1.007 -0.1583 -0.5123 0.2821 41087TIP3 H179835 1.888 3.445 0.992 -1.9618 -0.6859 -0.5161 41087TIP3 H279836 1.814 3.542 1.081 0.8056 0.0859 1.0716 41088TIP3 OH279837 2.305 3.870 10.074 -0.5325 -0.2653 0.4218 41088TIP3 H179838 2.212 3.848 10.084 -0.7851 -0.0429 -1.1113 41088TIP3 H279839 2.349 3.785 10.063 -0.4465 -0.4104 1.7193 41089TIP3 OH279840 6.590 8.121 10.218 -0.3881 -0.1099 0.4546 41089TIP3 H179841 6.610 8.063 10.144 -2.8348 -1.1820 0.5532 41089TIP3 H279842 6.639 8.201 10.200 0.0971 -0.8307 -1.6523 41090TIP3 OH279843 7.443 7.307 3.766 0.0623 0.4811 -0.5332 41090TIP3 H179844 7.437 7.305 3.861 -0.4271 -1.4101 -0.5558 41090TIP3 H279845 7.366 7.259 3.736 -0.2327 1.7465 -1.9234 41091TIP3 OH279846 10.332 6.484 3.010 -0.2795 -0.0751 -0.3145 41091TIP3 H179847 10.339 6.463 3.103 -1.1437 1.3965 0.1171 41091TIP3 H279848 10.269 6.557 3.007 -0.2098 -0.0574 -2.0434 41092TIP3 OH279849 8.643 0.748 12.696 -0.5159 -0.4569 0.3747 41092TIP3 H179850 8.723 0.729 12.746 0.8809 0.7592 -1.2725 41092TIP3 H279851 8.660 0.712 12.609 -0.8034 1.7579 -0.6632 41093TIP3 OH279852 6.821 4.383 10.916 -0.0663 0.3200 0.1287 41093TIP3 H179853 6.732 4.355 10.936 0.6869 -2.5658 -0.1074 41093TIP3 H279854 6.831 4.467 10.961 -1.9434 -0.7161 2.6713 41094TIP3 OH279855 2.360 2.154 12.859 0.4903 -0.3058 0.3784 41094TIP3 H179856 2.434 2.186 12.911 0.9239 -0.7874 0.0746 41094TIP3 H279857 2.392 2.158 12.768 -1.0029 2.6044 -0.1346 41095TIP3 OH279858 5.259 6.416 3.390 0.2648 0.3093 -0.1461 41095TIP3 H179859 5.211 6.334 3.387 -0.9941 1.0297 -0.5323 41095TIP3 H279860 5.207 6.472 3.448 0.2818 1.3240 -1.0719 41096TIP3 OH279861 7.729 11.084 11.248 0.2447 0.2138 0.0244 41096TIP3 H179862 7.763 11.155 11.303 -0.8257 0.2653 0.6430 41096TIP3 H279863 7.653 11.050 11.296 1.4463 -2.2126 0.4014 41097TIP3 OH279864 0.587 5.480 1.300 -0.5604 0.2316 -0.6929 41097TIP3 H179865 0.675 5.440 1.299 -0.6461 0.0218 -0.1263 41097TIP3 H279866 0.588 5.538 1.376 -1.1088 -0.2356 -0.3205 41098TIP3 OH279867 6.244 7.747 13.405 0.4420 -0.0622 -0.3126 41098TIP3 H179868 6.181 7.796 13.458 0.8079 -0.7710 0.8240 41098TIP3 H279869 6.261 7.803 13.329 -1.7366 0.0337 -0.7867 41099TIP3 OH279870 7.355 9.097 13.339 -0.4938 -0.5237 0.0687 41099TIP3 H179871 7.368 9.020 13.285 -1.3557 0.0015 -0.9185 41099TIP3 H279872 7.281 9.143 13.299 0.7167 1.4253 -0.0778 41100TIP3 OH279873 0.415 9.100 11.989 0.4319 -0.4794 0.6196 41100TIP3 H179874 0.331 9.084 11.947 -0.4561 1.9509 1.3024 41100TIP3 H279875 0.477 9.110 11.916 -0.2700 -0.3791 0.0296 41101TIP3 OH279876 0.835 0.874 3.660 0.6992 0.1217 0.2597 41101TIP3 H179877 0.825 0.956 3.612 2.0187 -0.4106 -1.0237 41101TIP3 H279878 0.813 0.896 3.750 -1.7124 1.2156 -0.5084 41102TIP3 OH279879 4.082 9.131 0.400 -0.0261 0.3251 0.1976 41102TIP3 H179880 4.121 9.110 0.315 -0.1554 1.2026 -0.0897 41102TIP3 H279881 3.990 9.106 0.392 0.0132 0.1980 0.1520 41103TIP3 OH279882 7.226 10.107 3.490 0.6511 -0.3591 -0.0513 41103TIP3 H179883 7.209 10.069 3.576 -0.6968 2.2438 0.9554 41103TIP3 H279884 7.140 10.107 3.447 1.1156 -0.6857 -0.9966 41104TIP3 OH279885 4.412 5.084 3.612 0.1917 0.5086 -0.5566 41104TIP3 H179886 4.388 5.081 3.519 0.2067 2.4281 -0.6574 41104TIP3 H279887 4.329 5.090 3.658 0.2401 1.8290 -0.6028 41105TIP3 OH279888 5.629 6.328 2.176 0.7840 -0.1783 0.1728 41105TIP3 H179889 5.555 6.280 2.139 0.4526 1.7710 -1.9002 41105TIP3 H279890 5.701 6.314 2.115 1.2436 0.3704 0.5726 41106TIP3 OH279891 1.266 3.155 1.757 0.6106 -0.0130 0.2226 41106TIP3 H179892 1.177 3.187 1.773 -0.1940 -0.2627 -3.0029 41106TIP3 H279893 1.290 3.194 1.673 2.6748 -1.7079 -0.0462 41107TIP3 OH279894 0.863 3.866 1.234 -0.1173 0.0043 0.2513 41107TIP3 H179895 0.769 3.867 1.252 0.1182 -1.9523 2.0011 41107TIP3 H279896 0.891 3.957 1.240 -1.7699 0.5199 0.4126 41108TIP3 OH279897 0.441 8.374 3.476 -0.0085 0.5754 0.0966 41108TIP3 H179898 0.444 8.462 3.438 2.8448 0.7742 0.5360 41108TIP3 H279899 0.493 8.381 3.557 0.7598 -1.5959 -0.1407 41109TIP3 OH279900 3.214 8.255 9.909 -1.1103 0.2587 -0.3483 41109TIP3 H179901 3.222 8.167 9.872 -0.4184 0.1719 -0.0176 41109TIP3 H279902 3.266 8.252 9.989 -0.9630 1.0000 -0.4056 41110TIP3 OH279903 6.467 4.171 4.665 0.2749 0.2779 -0.4746 41110TIP3 H179904 6.396 4.108 4.678 0.3009 0.4078 0.3257 41110TIP3 H279905 6.527 4.155 4.737 0.4522 0.9892 -0.4555 41111TIP3 OH279906 2.154 0.231 3.001 -0.0876 -0.2161 0.7689 41111TIP3 H179907 2.157 0.160 3.064 1.8959 -0.8922 -0.0307 41111TIP3 H279908 2.244 0.242 2.972 -0.5298 1.8560 0.0028 41112TIP3 OH279909 9.970 2.769 1.789 -0.4405 0.1589 -0.0400 41112TIP3 H179910 9.925 2.758 1.873 -0.4860 -0.2150 -0.1097 41112TIP3 H279911 9.925 2.842 1.747 -0.0731 0.6951 0.4880 41113TIP3 OH279912 10.289 10.994 3.997 1.0601 0.2792 -1.0291 41113TIP3 H179913 10.347 11.015 4.070 -0.0788 1.5045 -0.4354 41113TIP3 H279914 10.293 11.071 3.940 -0.6263 0.7542 -0.5351 41114TIP3 OH279915 6.419 8.176 0.491 -0.2948 -0.4654 -0.3368 41114TIP3 H179916 6.446 8.126 0.414 -0.7464 -0.1437 -0.7118 41114TIP3 H279917 6.328 8.150 0.505 -1.1151 1.5175 -1.5886 41115TIP3 OH279918 10.463 10.603 0.098 0.1224 -0.1312 -0.5798 41115TIP3 H179919 10.484 10.660 0.172 -1.5496 0.5010 -0.5475 41115TIP3 H279920 10.521 10.632 0.028 -0.3535 1.2933 -0.4084 41116TIP3 OH279921 7.651 8.021 4.351 0.3239 0.1863 -0.0933 41116TIP3 H179922 7.645 8.069 4.434 2.0416 -0.7550 0.6275 41116TIP3 H279923 7.563 8.027 4.314 -0.4638 0.7375 1.7408 41117TIP3 OH279924 4.532 0.351 10.526 -0.3548 0.1735 -0.3638 41117TIP3 H179925 4.493 0.340 10.440 -0.1996 -1.5293 -0.2565 41117TIP3 H279926 4.512 0.269 10.572 0.1055 0.7962 0.9923 41118TIP3 OH279927 4.144 1.659 11.374 0.3986 -0.0554 0.0988 41118TIP3 H179928 4.170 1.683 11.463 0.0786 -1.0770 0.4858 41118TIP3 H279929 4.200 1.585 11.351 0.0496 -0.2012 -0.3041 41119TIP3 OH279930 9.354 3.398 4.339 0.1801 0.0423 -0.1405 41119TIP3 H179931 9.404 3.372 4.262 2.7879 -2.8274 2.2277 41119TIP3 H279932 9.280 3.337 4.342 2.4312 -2.8883 1.6589 41120TIP3 OH279933 6.382 10.091 9.768 -0.2149 -0.2429 -0.5933 41120TIP3 H179934 6.326 10.018 9.743 0.3761 -0.2578 -1.9645 41120TIP3 H279935 6.331 10.139 9.833 -1.5214 -0.6526 -1.2746 41121TIP3 OH279936 2.073 8.825 13.292 0.4726 -0.3022 -0.7921 41121TIP3 H179937 1.995 8.790 13.335 -0.0050 2.1284 0.5025 41121TIP3 H279938 2.050 8.826 13.199 0.1996 -2.4545 -0.8071 41122TIP3 OH279939 1.008 11.468 3.373 0.4323 0.1428 -0.0125 41122TIP3 H179940 0.942 11.402 3.353 -1.3312 2.5038 -2.6322 41122TIP3 H279941 0.959 11.547 3.394 2.4349 1.4493 0.1032 41123TIP3 OH279942 2.814 3.765 3.374 -0.3799 -0.0941 0.0543 41123TIP3 H179943 2.721 3.773 3.391 -0.3949 -1.4972 0.7573 41123TIP3 H279944 2.822 3.686 3.321 0.5387 -0.9353 1.3904 41124TIP3 OH279945 1.376 10.404 5.150 0.3337 -0.5550 0.2592 41124TIP3 H179946 1.365 10.479 5.091 1.7812 -0.8299 -0.4006 41124TIP3 H279947 1.289 10.390 5.188 0.2875 2.2342 1.3740 41125TIP3 OH279948 7.116 11.013 1.609 0.2395 -0.1237 -0.1398 41125TIP3 H179949 7.039 10.989 1.662 -0.1003 -1.0597 -1.0217 41125TIP3 H279950 7.156 11.085 1.657 -0.9980 0.1577 0.5187 41126TIP3 OH279951 6.617 10.877 3.804 -0.2264 0.2654 -0.1438 41126TIP3 H179952 6.683 10.946 3.808 1.0380 -0.8406 -1.0371 41126TIP3 H279953 6.625 10.831 3.888 -0.0607 0.3143 -0.1331 41127TIP3 OH279954 6.671 0.561 5.043 0.2530 0.0660 -0.6043 41127TIP3 H179955 6.734 0.497 5.078 0.4549 -0.0638 -1.1758 41127TIP3 H279956 6.718 0.644 5.045 0.1747 0.1056 -0.3421 41128TIP3 OH279957 0.442 7.013 2.817 0.5838 -0.2104 0.1889 41128TIP3 H179958 0.507 7.069 2.859 1.8954 -2.0037 0.6678 41128TIP3 H279959 0.407 6.959 2.888 0.6881 -1.2490 -0.5205 41129TIP3 OH279960 5.689 7.846 3.874 0.5550 0.3858 0.6669 41129TIP3 H179961 5.660 7.910 3.808 -2.4822 0.8699 2.2742 41129TIP3 H279962 5.735 7.899 3.939 2.7723 0.0354 -0.5218 41130TIP3 OH279963 1.383 4.365 5.041 0.1528 -0.3561 -0.7054 41130TIP3 H179964 1.468 4.393 5.008 -0.2281 1.9190 0.0495 41130TIP3 H279965 1.391 4.271 5.051 3.5004 -0.0016 1.7379 41131TIP3 OH279966 4.279 11.040 2.320 -0.3499 -0.2156 0.2742 41131TIP3 H179967 4.209 10.992 2.276 0.1741 -0.2704 -0.5127 41131TIP3 H279968 4.235 11.113 2.364 -0.6245 1.3640 -2.4257 41132TIP3 OH279969 3.063 3.192 1.876 0.0349 -0.6200 -0.2039 41132TIP3 H179970 3.021 3.169 1.958 -0.0216 1.2305 0.3263 41132TIP3 H279971 2.995 3.235 1.824 0.2178 -1.2624 -1.0016 41133TIP3 OH279972 5.167 1.625 1.255 -0.7176 0.8957 -0.2001 41133TIP3 H179973 5.220 1.582 1.322 0.3234 -0.2200 -1.6775 41133TIP3 H279974 5.213 1.708 1.238 0.7110 -0.0951 -1.5241 41134TIP3 OH279975 0.303 9.374 10.744 -0.3916 -0.6612 -0.3579 41134TIP3 H179976 0.254 9.392 10.664 -0.6671 -1.7470 -0.4482 41134TIP3 H279977 0.240 9.333 10.803 0.1811 -1.3095 -0.1750 41135TIP3 OH279978 1.505 11.266 8.959 0.2375 0.2182 -0.2816 41135TIP3 H179979 1.492 11.195 8.896 0.6783 -1.0060 0.9815 41135TIP3 H279980 1.418 11.302 8.972 -0.3337 -1.3658 0.5168 41136TIP3 OH279981 0.926 7.641 2.486 -0.6097 -0.2543 0.2130 41136TIP3 H179982 0.866 7.608 2.420 -0.7526 0.3642 0.0291 41136TIP3 H279983 0.948 7.564 2.539 -0.4766 -0.7579 -0.5541 41137TIP3 OH279984 4.398 11.509 4.717 -0.1869 0.2139 0.1355 41137TIP3 H179985 4.342 11.580 4.748 0.7105 1.0014 0.0183 41137TIP3 H279986 4.474 11.511 4.776 1.4486 1.5954 -1.8682 41138TIP3 OH279987 11.144 2.086 1.906 0.2993 0.1776 -0.3978 41138TIP3 H179988 11.056 2.056 1.927 1.2952 -3.6784 -1.0181 41138TIP3 H279989 11.181 2.113 1.990 -0.3445 -1.5810 0.4884 41139TIP3 OH279990 4.034 1.599 0.231 0.4112 -0.0628 -0.0298 41139TIP3 H179991 4.021 1.693 0.240 -1.5199 -0.3159 0.0867 41139TIP3 H279992 4.006 1.563 0.315 -1.3711 -0.9421 -0.9566 41140TIP3 OH279993 9.024 1.755 2.744 0.0703 0.0538 0.3247 41140TIP3 H179994 9.052 1.839 2.708 0.7901 -0.1373 0.4234 41140TIP3 H279995 9.063 1.752 2.831 2.5733 -1.6350 -0.7404 41141TIP3 OH279996 1.160 6.890 2.713 0.5552 -0.5552 -0.5045 41141TIP3 H179997 1.213 6.838 2.773 -0.4979 -0.3304 0.6435 41141TIP3 H279998 1.218 6.962 2.687 1.7207 -1.7598 -1.4111 41142TIP3 OH279999 4.990 2.414 3.840 -0.1549 0.3037 0.2581 41142TIP3 H180000 4.933 2.469 3.786 -1.3329 -2.5426 -1.6507 41142TIP3 H280001 5.060 2.387 3.781 -0.2837 -1.1712 0.7466 41143TIP3 OH280002 1.581 0.668 2.462 0.0302 -0.0298 0.1224 41143TIP3 H180003 1.488 0.688 2.472 -0.5347 -2.1340 -0.4329 41143TIP3 H280004 1.586 0.573 2.463 2.2006 0.0171 0.1139 41144TIP3 OH280005 0.734 1.686 10.169 0.0244 0.3844 0.1126 41144TIP3 H180006 0.827 1.665 10.179 0.1960 -0.0003 -1.9414 41144TIP3 H280007 0.733 1.778 10.144 -0.2181 0.6052 0.9036 41145TIP3 OH280008 2.422 7.947 13.506 -0.4515 -0.5096 -0.1941 41145TIP3 H180009 2.472 7.954 13.425 0.2245 -2.9098 -0.0693 41145TIP3 H280010 2.471 8.000 13.569 0.2283 -0.3791 -0.8163 41146TIP3 OH280011 3.575 5.412 1.464 0.3084 0.6136 -0.7339 41146TIP3 H180012 3.501 5.420 1.524 -0.3052 1.1981 -1.5438 41146TIP3 H280013 3.635 5.350 1.507 -0.1737 0.9155 0.3998 41147TIP3 OH280014 11.061 9.100 4.982 0.0156 0.0323 0.1914 41147TIP3 H180015 11.110 9.123 4.903 -0.9890 0.2627 -0.3792 41147TIP3 H280016 11.110 9.027 5.021 0.0110 -0.7143 -1.1559 41148TIP3 OH280017 5.682 6.717 4.659 -0.3889 0.1403 -0.4606 41148TIP3 H180018 5.776 6.700 4.660 -0.1835 1.1729 1.1450 41148TIP3 H280019 5.663 6.754 4.745 -2.3826 -0.5933 -0.5280 41149TIP3 OH280020 11.143 8.019 3.608 -0.5116 -0.0302 0.1503 41149TIP3 H180021 11.210 8.087 3.602 -1.3064 0.8460 0.8850 41149TIP3 H280022 11.160 7.962 3.533 0.4633 0.7059 -0.2149 41150TIP3 OH280023 9.708 2.661 2.587 -0.4891 0.0871 -0.5704 41150TIP3 H180024 9.635 2.663 2.524 0.2224 0.2582 -1.4065 41150TIP3 H280025 9.670 2.622 2.666 -1.4302 -0.0473 -1.0709 41151TIP3 OH280026 10.710 8.481 3.821 0.0460 -0.2615 0.4818 41151TIP3 H180027 10.693 8.574 3.813 3.0221 0.3919 0.8184 41151TIP3 H280028 10.732 8.468 3.914 -2.9595 -1.8990 1.1326 41152TIP3 OH280029 2.319 10.035 11.041 0.2095 0.4328 -0.3388 41152TIP3 H180030 2.408 10.004 11.026 -0.3514 -0.7876 -1.3262 41152TIP3 H280031 2.274 9.962 11.084 -1.1789 -0.3231 -2.8531 41153TIP3 OH280032 6.526 7.715 4.305 -0.0575 0.4496 0.0899 41153TIP3 H180033 6.444 7.665 4.307 0.8971 -1.3723 -2.0468 41153TIP3 H280034 6.515 7.775 4.232 1.0351 -0.9700 -1.3316 41154TIP3 OH280035 7.903 11.046 12.569 0.5032 -0.1439 -0.0181 41154TIP3 H180036 7.973 10.981 12.568 0.5951 -0.0785 1.0641 41154TIP3 H280037 7.870 11.047 12.480 0.2181 -1.9694 0.0335 41155TIP3 OH280038 10.499 8.817 4.316 0.4574 -0.0016 0.0886 41155TIP3 H180039 10.540 8.734 4.341 0.5988 0.2578 0.7371 41155TIP3 H280040 10.544 8.883 4.369 -1.0698 0.2482 1.1484 41156TIP3 OH280041 3.536 1.056 3.347 -0.4052 0.3638 -0.3165 41156TIP3 H180042 3.490 1.037 3.429 -1.8752 1.3627 -0.8703 41156TIP3 H280043 3.519 0.980 3.292 -1.0932 0.5565 -0.3802 41157TIP3 OH280044 3.168 10.641 5.033 -0.6849 0.2555 0.9191 41157TIP3 H180045 3.095 10.599 4.987 0.0966 -0.5792 0.4071 41157TIP3 H280046 3.168 10.731 5.002 -0.0256 -0.3451 -0.9505 41158TIP3 OH280047 9.099 8.991 3.593 0.1012 0.6347 0.1924 41158TIP3 H180048 9.118 8.974 3.501 -1.7474 -2.2399 0.2081 41158TIP3 H280049 9.184 8.983 3.637 0.5707 -1.0499 -0.9191 41159TIP3 OH280050 0.456 10.610 2.315 0.2103 -0.9362 -0.3135 41159TIP3 H180051 0.443 10.567 2.400 0.6322 -0.6855 -0.1172 41159TIP3 H280052 0.480 10.700 2.337 1.1690 -1.0947 -0.6729 41160TIP3 OH280053 1.039 7.811 11.365 -0.1297 0.0205 0.2537 41160TIP3 H180054 0.960 7.862 11.347 -0.3289 0.0941 1.2782 41160TIP3 H280055 1.067 7.778 11.280 -0.5035 1.1125 -0.3090 41161TIP3 OH280056 8.019 8.753 -0.004 0.6371 0.2420 -0.5209 41161TIP3 H180057 8.110 8.736 -0.029 0.4555 -0.5057 -0.6864 41161TIP3 H280058 8.024 8.773 0.090 0.7299 -2.0933 0.0381 41162TIP3 OH280059 2.015 10.836 11.860 0.1824 -0.2847 -0.5305 41162TIP3 H180060 1.981 10.919 11.895 -1.1275 -1.0341 0.0293 41162TIP3 H280061 2.089 10.815 11.916 1.4374 1.1966 -1.5447 41163TIP3 OH280062 5.080 10.584 2.298 -0.3510 0.4845 0.3788 41163TIP3 H180063 5.141 10.634 2.243 -0.2152 1.4528 1.3442 41163TIP3 H280064 5.011 10.556 2.239 1.0427 -0.6922 -0.7682 41164TIP3 OH280065 3.717 2.528 5.011 0.2939 -0.3767 0.3917 41164TIP3 H180066 3.762 2.509 5.094 2.8832 -0.5973 -0.9651 41164TIP3 H280067 3.720 2.445 4.963 2.2476 0.6280 -1.3741 41165TIP3 OH280068 2.622 8.575 2.705 0.3707 0.1421 -0.1411 41165TIP3 H180069 2.579 8.660 2.707 -0.6215 -0.3404 -0.1350 41165TIP3 H280070 2.685 8.581 2.634 -0.4508 0.5374 -0.8579 41166TIP3 OH280071 4.104 3.495 1.631 -0.1382 0.2538 0.0828 41166TIP3 H180072 4.072 3.585 1.632 1.4351 0.8469 1.6005 41166TIP3 H280073 4.026 3.442 1.614 -1.4103 1.8055 0.8421 41167TIP3 OH280074 3.222 10.091 3.327 0.5898 0.9095 0.5117 41167TIP3 H180075 3.302 10.047 3.299 0.2538 -0.2798 1.3035 41167TIP3 H280076 3.161 10.019 3.347 -0.3872 1.7664 0.7412 41168TIP3 OH280077 1.011 3.716 4.201 -0.1763 -0.4056 0.0714 41168TIP3 H180078 0.942 3.783 4.206 0.9603 0.8918 -1.0132 41168TIP3 H280079 1.081 3.757 4.151 1.0502 -2.0126 0.3956 41169TIP3 OH280080 4.295 5.746 10.050 -0.0592 0.3212 0.0706 41169TIP3 H180081 4.256 5.833 10.057 -0.2216 0.2211 0.4927 41169TIP3 H280082 4.350 5.750 9.972 -0.2736 0.7195 -0.0638 41170TIP3 OH280083 8.437 10.837 9.378 0.1137 -0.7028 0.1196 41170TIP3 H180084 8.452 10.742 9.382 0.6009 -0.6483 -0.3246 41170TIP3 H280085 8.493 10.867 9.306 0.2537 -0.0208 0.5020 41171TIP3 OH280086 2.904 0.718 4.098 0.1727 -0.1130 0.3772 41171TIP3 H180087 2.957 0.684 4.171 -0.6595 0.0078 1.0625 41171TIP3 H280088 2.905 0.813 4.109 -0.5318 -0.1280 0.6667 41172TIP3 OH280089 10.350 8.041 13.466 -0.1291 -0.3711 -0.0290 41172TIP3 H180090 10.382 8.118 13.512 0.6439 -0.3896 -0.5099 41172TIP3 H280091 10.429 7.995 13.438 -0.5626 -0.3491 -1.3770 41173TIP3 OH280092 3.387 9.359 1.963 -0.4781 0.8144 -0.3303 41173TIP3 H180093 3.448 9.427 1.992 -1.6951 0.8896 2.2754 41173TIP3 H280094 3.357 9.317 2.043 -1.7830 -1.0685 -1.7118 41174TIP3 OH280095 7.226 6.630 2.948 0.0672 0.4178 -0.4556 41174TIP3 H180096 7.314 6.643 2.915 0.5226 3.5555 1.5831 41174TIP3 H280097 7.222 6.537 2.970 2.2653 -0.1317 -2.0337 41175TIP3 OH280098 9.704 8.303 13.499 0.0364 0.5237 0.5771 41175TIP3 H180099 9.654 8.225 13.473 0.0372 0.4717 0.7361 41175TIP3 H280100 9.704 8.357 13.420 3.1117 -1.1899 -0.7609 41176TIP3 OH280101 11.201 11.331 4.027 -0.2571 0.1404 -0.1488 41176TIP3 H180102 11.214 11.377 4.110 -0.0111 0.9368 -0.6183 41176TIP3 H280103 11.248 11.248 4.038 -0.2134 0.2427 0.4942 41177TIP3 OH280104 7.881 5.976 2.526 -0.2964 0.1086 0.2547 41177TIP3 H180105 7.845 5.924 2.598 0.1240 -2.7360 -1.4452 41177TIP3 H280106 7.966 6.006 2.557 1.2380 -3.5499 0.1026 41178TIP3 OH280107 1.146 7.209 4.103 -0.3244 -0.9144 -0.0462 41178TIP3 H180108 1.115 7.298 4.122 0.5031 -0.4742 -0.7141 41178TIP3 H280109 1.124 7.159 4.181 -2.9248 -0.6884 -0.5449 41179TIP3 OH280110 6.194 4.508 0.652 -0.0518 -0.0400 -0.2544 41179TIP3 H180111 6.129 4.496 0.583 0.6519 -1.6194 -0.6825 41179TIP3 H280112 6.154 4.570 0.712 -0.1449 2.4413 -2.7183 41180TIP3 OH280113 3.798 0.063 10.752 0.3666 -0.1397 0.3830 41180TIP3 H180114 3.863 0.022 10.696 1.4384 0.0888 1.4282 41180TIP3 H280115 3.781 0.148 10.712 -1.1867 -1.1672 -1.2826 41181TIP3 OH280116 2.658 6.939 2.175 0.3685 0.8099 -0.4549 41181TIP3 H180117 2.568 6.910 2.190 -0.2111 2.8817 0.3257 41181TIP3 H280118 2.703 6.921 2.258 1.0954 -1.4077 -1.2340 41182TIP3 OH280119 4.838 3.153 10.628 0.0755 0.7651 0.8907 41182TIP3 H180120 4.750 3.158 10.590 0.4607 -0.5085 -0.2529 41182TIP3 H280121 4.847 3.234 10.678 -2.1944 0.3804 2.0619 41183TIP3 OH280122 11.125 4.337 4.282 -0.1421 -0.3273 0.2692 41183TIP3 H180123 11.215 4.320 4.252 0.3551 2.0128 0.2536 41183TIP3 H280124 11.126 4.309 4.374 1.1691 1.2878 0.7929 41184TIP3 OH280125 10.928 9.091 1.686 -0.4112 -0.4097 -0.4811 41184TIP3 H180126 10.969 9.176 1.702 -1.1511 -0.0870 -0.2614 41184TIP3 H280127 10.869 9.106 1.613 -0.6935 -0.6858 -0.3145 41185TIP3 OH280128 7.877 8.030 11.515 0.4954 0.1489 -0.2550 41185TIP3 H180129 7.942 8.098 11.501 -0.2629 0.7538 -0.9293 41185TIP3 H280130 7.795 8.077 11.529 0.0015 -0.6147 -0.5063 41186TIP3 OH280131 0.810 8.373 0.493 0.2401 0.3285 -0.1336 41186TIP3 H180132 0.746 8.305 0.475 -0.9493 1.4156 -0.2138 41186TIP3 H280133 0.759 8.444 0.531 1.2645 1.5568 -0.9537 41187TIP3 OH280134 2.739 3.984 2.778 -0.0941 0.3585 -0.0435 41187TIP3 H180135 2.740 3.977 2.873 -0.6970 0.3384 -0.0295 41187TIP3 H280136 2.738 3.893 2.747 -1.2130 0.3521 -0.0292 41188TIP3 OH280137 1.142 6.268 2.351 -0.4069 -0.0234 0.7836 41188TIP3 H180138 1.110 6.290 2.439 0.6012 0.6353 1.0084 41188TIP3 H280139 1.231 6.302 2.349 -1.2443 2.3409 -1.4059 41189TIP3 OH280140 0.382 8.408 3.763 0.2346 0.4298 -0.2916 41189TIP3 H180141 0.332 8.379 3.840 0.0445 0.3660 -0.4378 41189TIP3 H280142 0.347 8.496 3.745 -0.1368 0.2125 -0.6570 41190TIP3 OH280143 6.228 9.314 2.488 0.0070 0.2635 -0.2944 41190TIP3 H180144 6.236 9.277 2.576 0.8744 2.6678 0.7302 41190TIP3 H280145 6.134 9.317 2.471 -0.1809 -0.0416 0.6419 41191TIP3 OH280146 1.396 9.903 4.191 -0.8872 0.0768 -0.0666 41191TIP3 H180147 1.465 9.930 4.252 -0.3538 -0.0782 -0.5813 41191TIP3 H280148 1.436 9.916 4.105 -1.4003 -0.3110 -0.3623 41192TIP3 OH280149 0.720 2.893 4.724 0.3633 -0.6580 0.3659 41192TIP3 H180150 0.710 2.941 4.641 1.2546 -0.4770 0.3570 41192TIP3 H280151 0.631 2.888 4.759 -0.1551 -1.4104 -0.9734 41193TIP3 OH280152 6.161 3.917 2.202 -0.0802 0.0855 -0.0654 41193TIP3 H180153 6.155 3.998 2.150 -3.2426 -0.0545 -0.1349 41193TIP3 H280154 6.166 3.948 2.293 2.2718 0.3009 -0.2055 41194TIP3 OH280155 1.712 9.599 4.285 0.2825 0.1406 0.1110 41194TIP3 H180156 1.690 9.611 4.378 -1.6038 -1.4360 -0.0690 41194TIP3 H280157 1.720 9.688 4.251 -3.2313 0.9036 0.8859 41195TIP3 OH280158 10.087 11.504 2.936 -0.2241 0.1833 0.0571 41195TIP3 H180159 10.150 11.436 2.960 -0.2866 0.5715 1.3946 41195TIP3 H280160 10.107 11.524 2.844 1.1896 -0.1317 0.2736 41196TIP3 OH280161 5.986 8.167 3.544 0.0157 0.7853 0.3718 41196TIP3 H180162 5.917 8.210 3.594 -2.0577 -2.5753 0.6892 41196TIP3 H280163 5.960 8.175 3.453 -1.6144 -1.4879 0.5485 41197TIP3 OH280164 8.247 5.297 3.402 -0.2193 0.4223 0.4995 41197TIP3 H180165 8.250 5.229 3.469 -0.1095 1.8943 2.0774 41197TIP3 H280166 8.175 5.354 3.429 1.0856 2.1626 0.5485 41198TIP3 OH280167 7.082 6.100 4.066 -0.2240 0.1987 0.4760 41198TIP3 H180168 7.089 6.193 4.047 0.5140 0.5445 2.2515 41198TIP3 H280169 7.158 6.061 4.025 -0.3297 0.4319 0.0572 41199TIP3 OH280170 2.936 8.624 2.028 -0.3565 0.3721 0.3752 41199TIP3 H180171 2.921 8.711 2.064 2.1762 1.2164 -0.3942 41199TIP3 H280172 2.962 8.640 1.937 -0.7465 -1.2770 -0.0540 41200TIP3 OH280173 5.734 1.637 3.421 -0.7249 0.1126 0.1536 41200TIP3 H180174 5.653 1.681 3.395 0.3502 2.3031 0.3015 41200TIP3 H280175 5.786 1.632 3.341 -0.8866 -1.1031 0.1023 41201TIP3 OH280176 1.668 9.737 3.051 0.5657 -0.0475 -0.1920 41201TIP3 H180177 1.629 9.650 3.060 -0.8814 0.2337 -2.9318 41201TIP3 H280178 1.752 9.722 3.008 0.0748 -0.0697 -1.1584 41202TIP3 OH280179 3.899 5.081 2.317 -0.0497 0.2637 -0.0137 41202TIP3 H180180 3.947 5.130 2.384 -1.2187 -2.3216 2.9721 41202TIP3 H280181 3.823 5.135 2.297 0.7976 1.5118 0.0129 41203TIP3 OH280182 9.729 0.916 4.268 -0.4011 -0.5433 -0.8718 41203TIP3 H180183 9.782 0.938 4.191 0.9800 -2.3282 -0.5145 41203TIP3 H280184 9.678 0.994 4.286 2.9634 1.8061 -0.5819 41204TIP3 OH280185 3.259 9.437 4.639 0.5630 -0.1060 0.3780 41204TIP3 H180186 3.184 9.495 4.622 -0.7451 -2.1412 -1.4250 41204TIP3 H280187 3.247 9.408 4.729 -0.3490 0.2555 0.3874 41205TIP3 OH280188 3.024 7.563 13.604 0.3759 -0.3937 -0.0185 41205TIP3 H180189 3.110 7.604 13.613 0.1368 0.1332 -0.1351 41205TIP3 H280190 3.022 7.531 13.514 -1.2971 3.7008 -1.6963 41206TIP3 OH280191 5.167 7.444 2.260 -0.0358 -0.2017 -0.8332 41206TIP3 H180192 5.221 7.370 2.286 1.2027 0.8792 -0.1817 41206TIP3 H280193 5.106 7.455 2.333 -0.2823 -0.6251 -0.9725 41207TIP3 OH280194 8.409 6.414 3.453 0.5185 -0.6062 0.0143 41207TIP3 H180195 8.336 6.395 3.512 0.2981 -1.9400 -0.6521 41207TIP3 H280196 8.369 6.424 3.367 1.0932 -1.4009 -0.3697 41208TIP3 OH280197 1.749 4.500 11.761 0.1852 -0.3641 0.5550 41208TIP3 H180198 1.751 4.425 11.701 1.0761 -1.0765 1.4364 41208TIP3 H280199 1.814 4.561 11.726 -1.4013 0.6068 -0.8640 41209TIP3 OH280200 8.522 9.828 1.515 -0.3941 0.6978 -0.0777 41209TIP3 H180201 8.599 9.884 1.507 0.2095 -0.1928 -0.6688 41209TIP3 H280202 8.550 9.757 1.572 -0.6307 0.1284 -0.6624 41210TIP3 OH280203 3.510 10.481 12.363 -0.5317 -0.0601 -0.0141 41210TIP3 H180204 3.557 10.480 12.279 -0.6363 1.6059 -0.1344 41210TIP3 H280205 3.418 10.476 12.338 -0.5923 0.9869 -0.0669 41211TIP3 OH280206 4.763 3.916 11.119 -0.3438 0.5566 0.2815 41211TIP3 H180207 4.672 3.886 11.119 -0.5780 1.1901 -1.1087 41211TIP3 H280208 4.812 3.844 11.080 -0.2798 0.3189 0.7936 41212TIP3 OH280209 10.012 7.896 4.161 -0.3727 -0.5162 -0.0964 41212TIP3 H180210 9.970 7.813 4.142 -1.1258 -0.3851 0.9402 41212TIP3 H280211 10.055 7.883 4.245 -1.4947 0.4954 0.6579 41213TIP3 OH280212 2.520 11.009 4.123 -0.3632 0.1270 -0.1338 41213TIP3 H180213 2.604 11.049 4.148 0.3394 -2.2223 1.5420 41213TIP3 H280214 2.533 10.982 4.032 0.4745 0.3374 -0.0891 41214TIP3 OH280215 2.768 1.888 3.205 0.0570 -0.0707 -0.4558 41214TIP3 H180216 2.745 1.969 3.250 -2.3530 -0.4733 -0.8441 41214TIP3 H280217 2.863 1.882 3.213 0.1033 1.8942 1.0709 41215TIP3 OH280218 8.988 9.465 2.224 0.1452 -1.1788 -0.2187 41215TIP3 H180219 9.048 9.429 2.289 1.1126 0.4014 -0.1767 41215TIP3 H280220 9.011 9.558 2.219 -1.3637 -0.8153 -1.2450 41216TIP3 OH280221 8.170 3.204 4.518 1.3970 -0.6473 0.1097 41216TIP3 H180222 8.198 3.202 4.427 1.0511 -0.0562 -0.0196 41216TIP3 H280223 8.076 3.220 4.514 1.4509 -0.1685 0.5684 41217TIP3 OH280224 9.328 6.772 2.371 0.6280 -0.0963 0.1626 41217TIP3 H180225 9.283 6.687 2.376 -0.1081 0.1554 -1.5991 41217TIP3 H280226 9.412 6.753 2.330 0.7396 -0.0565 0.3686 41218TIP3 OH280227 1.851 5.145 4.431 0.7354 -0.4903 0.2509 41218TIP3 H180228 1.821 5.126 4.342 0.2220 -0.0682 0.3315 41218TIP3 H280229 1.812 5.230 4.452 0.4969 -0.7908 1.0407 41219TIP3 OH280230 3.513 9.107 1.438 -0.1794 0.5583 -0.4120 41219TIP3 H180231 3.602 9.076 1.459 0.5285 2.0703 -1.0228 41219TIP3 H280232 3.458 9.068 1.506 0.8709 -0.7929 -0.2878 41220TIP3 OH280233 4.897 3.205 0.413 -0.9189 -0.1699 0.2094 41220TIP3 H180234 4.897 3.178 0.321 0.4281 0.5539 -0.0286 41220TIP3 H280235 4.990 3.208 0.437 -1.1666 1.2350 1.1041 41221TIP3 OH280236 2.660 4.472 1.507 -0.2538 0.2336 -0.5016 41221TIP3 H180237 2.675 4.528 1.431 -1.6336 0.0136 -0.9619 41221TIP3 H280238 2.744 4.470 1.552 0.1371 1.7468 -1.0927 41222TIP3 OH280239 9.403 10.720 11.829 0.6809 -0.2312 0.5015 41222TIP3 H180240 9.445 10.807 11.831 -2.8288 1.6498 0.9474 41222TIP3 H280241 9.430 10.683 11.745 0.1043 2.5752 -1.0702 41223TIP3 OH280242 7.812 0.758 0.705 -0.1859 0.0563 -1.0946 41223TIP3 H180243 7.872 0.806 0.648 1.2549 -0.3481 0.0071 41223TIP3 H280244 7.739 0.818 0.720 0.5354 1.0525 -1.4836 41224TIP3 OH280245 3.226 3.875 3.047 0.0267 -0.1427 0.0246 41224TIP3 H180246 3.259 3.915 2.966 2.8498 -1.2460 0.5228 41224TIP3 H280247 3.232 3.944 3.112 2.2674 -0.5026 0.2733 41225TIP3 OH280248 9.955 2.434 4.427 0.5049 0.6379 0.1612 41225TIP3 H180249 9.959 2.429 4.332 -0.7267 0.8605 0.0820 41225TIP3 H280250 9.998 2.517 4.449 -0.1578 1.1059 -0.2866 41226TIP3 OH280251 7.783 5.762 12.041 0.1918 -0.4462 -0.1862 41226TIP3 H180252 7.816 5.812 12.115 -1.2380 3.0535 -1.6903 41226TIP3 H280253 7.850 5.774 11.973 -1.4466 2.2098 -1.5166 41227TIP3 OH280254 5.712 5.996 1.962 0.4971 -0.3999 0.8092 41227TIP3 H180255 5.724 6.075 2.016 -0.0645 0.2404 0.0274 41227TIP3 H280256 5.764 6.014 1.883 -1.4984 0.2373 -0.4163 41228TIP3 OH280257 3.151 4.673 3.595 -0.5790 0.1853 0.2758 41228TIP3 H180258 3.161 4.767 3.585 0.3553 0.0615 -0.0130 41228TIP3 H280259 3.205 4.650 3.670 1.8474 -0.5586 -1.5794 41229TIP3 OH280260 3.064 2.229 3.729 0.0252 -0.1983 0.0346 41229TIP3 H180261 3.084 2.175 3.653 0.4748 -0.7261 0.5275 41229TIP3 H280262 3.040 2.167 3.797 0.0013 0.2538 0.4421 41230TIP3 OH280263 7.561 0.379 2.732 -0.2535 0.3233 0.4386 41230TIP3 H180264 7.502 0.408 2.662 -0.8294 -1.4709 0.1381 41230TIP3 H280265 7.645 0.420 2.710 -0.7770 0.9460 -0.5058 41231TIP3 OH280266 4.129 10.691 4.208 -0.2336 0.6559 -0.0493 41231TIP3 H180267 4.125 10.780 4.244 1.3451 0.1649 1.4622 41231TIP3 H280268 4.071 10.694 4.132 -1.1901 2.6332 0.6708 41232TIP3 OH280269 1.347 9.392 2.164 0.3314 0.4181 -0.1710 41232TIP3 H180270 1.302 9.410 2.081 -1.7149 1.7215 1.1115 41232TIP3 H280271 1.326 9.301 2.184 -0.7409 0.6330 -0.2409 41233TIP3 OH280272 8.131 6.172 4.775 -0.6392 0.2392 -0.0181 41233TIP3 H180273 8.129 6.263 4.746 1.1569 0.3024 0.0017 41233TIP3 H280274 8.212 6.163 4.824 -0.1280 -1.6927 -1.1125 41234TIP3 OH280275 7.174 6.323 3.105 -0.1391 0.1195 0.3527 41234TIP3 H180276 7.134 6.264 3.169 -1.5669 0.7481 0.0656 41234TIP3 H280277 7.191 6.268 3.028 1.3892 -0.5919 1.1412 41235TIP3 OH280278 0.696 2.926 0.952 -0.3066 0.1538 0.2841 41235TIP3 H180279 0.713 3.016 0.982 -0.3252 -0.6459 2.9305 41235TIP3 H280280 0.605 2.909 0.978 -0.3133 -0.6418 -0.2309 41236TIP3 OH280281 1.268 8.959 0.205 -0.7388 0.3466 -0.3476 41236TIP3 H180282 1.339 8.899 0.180 0.2356 1.0129 0.7336 41236TIP3 H280283 1.311 9.024 0.260 -1.6822 2.2556 -1.7706 41237TIP3 OH280284 5.230 3.246 1.671 -0.2064 0.4066 0.2085 41237TIP3 H180285 5.230 3.340 1.690 0.6650 0.8312 -1.6420 41237TIP3 H280286 5.284 3.208 1.740 0.5817 1.4765 0.2117 41238TIP3 OH280287 0.262 8.353 3.281 0.1168 0.0086 0.4162 41238TIP3 H180288 0.330 8.346 3.348 1.6683 -0.3119 -1.1185 41238TIP3 H280289 0.309 8.346 3.198 -1.4209 2.5919 -0.8252 41239TIP3 OH280290 7.831 9.227 2.516 -0.5315 -0.0527 0.0702 41239TIP3 H180291 7.852 9.151 2.461 0.0626 0.1842 -0.0408 41239TIP3 H280292 7.763 9.274 2.468 -0.1007 0.0882 -0.4196 41240TIP3 OH280293 8.523 4.415 2.586 0.1080 -0.3823 0.3558 41240TIP3 H180294 8.509 4.504 2.618 -1.6253 -0.5676 0.1993 41240TIP3 H280295 8.490 4.358 2.656 2.0832 -0.9691 0.8777 41241TIP3 OH280296 10.462 0.385 1.230 -0.1306 -0.1941 -0.1024 41241TIP3 H180297 10.521 0.309 1.232 -1.6815 -1.4817 -1.0549 41241TIP3 H280298 10.406 0.375 1.307 0.1394 0.4151 0.1822 41242TIP3 OH280299 9.995 9.932 13.433 -0.2197 -0.1329 -0.0953 41242TIP3 H180300 10.026 10.023 13.440 1.1579 -0.3243 -2.6643 41242TIP3 H280301 10.019 9.892 13.516 1.3746 1.2377 0.1549 41243TIP3 OH280302 6.982 4.207 11.950 0.2503 0.0235 0.2362 41243TIP3 H180303 6.900 4.174 11.912 0.0715 -0.6613 1.1638 41243TIP3 H280304 7.044 4.206 11.878 -0.0994 -1.1551 -0.0719 41244TIP3 OH280305 3.233 9.476 4.354 -0.1382 0.3225 0.3804 41244TIP3 H180306 3.198 9.449 4.439 -2.8021 0.2664 -0.6413 41244TIP3 H280307 3.316 9.429 4.346 1.0583 1.5981 3.6015 41245TIP3 OH280308 5.123 7.368 4.361 -0.2390 0.6265 0.7006 41245TIP3 H180309 5.160 7.430 4.299 -0.0088 -1.0548 -0.9426 41245TIP3 H280310 5.084 7.422 4.430 0.2688 2.5398 -0.4598 41246TIP3 OH280311 7.965 4.652 2.131 -0.3003 0.4841 0.2779 41246TIP3 H180312 7.880 4.689 2.108 -0.9076 -1.1068 -0.1474 41246TIP3 H280313 7.968 4.659 2.227 -1.2454 -0.1241 0.3643 41247TIP3 OH280314 4.407 8.754 3.443 -0.0570 -0.7210 0.2235 41247TIP3 H180315 4.447 8.740 3.529 -0.2482 -4.4077 -0.1162 41247TIP3 H280316 4.319 8.717 3.451 -0.4327 -0.2322 -1.2866 41248TIP3 OH280317 11.494 8.331 2.713 0.0133 -0.3106 0.3731 41248TIP3 H180318 11.490 8.360 2.804 -1.8494 -0.5857 0.4357 41248TIP3 H280319 11.569 8.271 2.709 1.5273 1.4538 1.1463 41249TIP3 OH280320 1.886 8.927 1.751 0.2545 0.6968 -0.2209 41249TIP3 H180321 1.964 8.882 1.719 0.0515 -0.3324 0.6718 41249TIP3 H280322 1.898 8.931 1.846 -0.8603 0.3769 -0.0536 41250TIP3 OH280323 1.476 2.722 2.141 0.2329 -0.0110 0.3506 41250TIP3 H180324 1.457 2.799 2.193 1.4061 1.2903 -1.0635 41250TIP3 H280325 1.395 2.670 2.144 -1.3899 2.3239 -0.4267 41251TIP3 OH280326 6.230 5.361 2.884 0.3612 0.3663 -0.0834 41251TIP3 H180327 6.220 5.418 2.807 -1.0494 -0.5209 -0.6158 41251TIP3 H280328 6.250 5.421 2.956 -0.1808 1.4429 -0.7919 41252TIP3 OH280329 0.835 4.057 1.813 -0.0057 0.8547 0.1834 41252TIP3 H180330 0.920 4.086 1.780 -0.5055 1.8461 -0.2738 41252TIP3 H280331 0.799 4.003 1.743 -0.5168 1.9162 -0.3947 41253TIP3 OH280332 4.347 8.204 2.058 0.0675 -0.0148 -0.2828 41253TIP3 H180333 4.331 8.209 2.152 1.7658 -1.0350 0.0924 41253TIP3 H280334 4.309 8.285 2.024 -0.6678 0.3278 1.2539 41254TIP3 OH280335 5.941 11.147 4.978 0.8754 0.5605 0.6034 41254TIP3 H180336 5.902 11.219 4.927 1.2258 2.2727 2.6029 41254TIP3 H280337 5.926 11.069 4.924 -1.1595 1.8288 -0.8535 41255TIP3 OH280338 2.306 5.056 3.829 0.6269 -0.0215 -0.3914 41255TIP3 H180339 2.353 4.973 3.829 -0.4919 -0.6729 -0.1877 41255TIP3 H280340 2.292 5.077 3.737 1.1769 0.1060 -0.4494 41256TIP3 OH280341 -0.001 7.904 2.169 -0.6358 -0.4870 0.4885 41256TIP3 H180342 0.039 7.866 2.247 0.4456 -1.5360 -0.5363 41256TIP3 H280343 0.058 7.881 2.097 -0.8633 1.6346 -0.4738 41257TIP3 OH280344 6.838 2.362 2.932 0.2459 0.7466 0.4454 41257TIP3 H180345 6.895 2.408 2.994 1.6997 -0.0586 -0.2141 41257TIP3 H280346 6.765 2.331 2.985 2.1541 -1.2050 2.1691 41258TIP3 OH280347 6.789 2.653 12.555 -0.2417 0.1084 -0.9831 41258TIP3 H180348 6.836 2.631 12.475 0.6732 1.3694 -0.8232 41258TIP3 H280349 6.819 2.590 12.619 0.2873 0.1335 -1.2059 41259TIP3 OH280350 1.209 3.442 13.410 -0.2111 0.5327 0.0387 41259TIP3 H180351 1.177 3.354 13.428 -0.0271 0.3328 -0.5967 41259TIP3 H280352 1.305 3.433 13.411 0.0035 1.4440 3.6524 41260TIP3 OH280353 5.335 8.354 5.077 -0.1795 -0.1028 -0.4687 41260TIP3 H180354 5.286 8.294 5.020 -2.7456 2.6774 -1.4126 41260TIP3 H280355 5.312 8.327 5.166 0.7800 -2.0533 -0.7543 41261TIP3 OH280356 10.473 2.536 0.871 0.0641 0.0816 -0.0794 41261TIP3 H180357 10.384 2.515 0.842 0.0447 -1.7980 1.1764 41261TIP3 H280358 10.504 2.601 0.807 -1.0065 -1.6389 -2.5009 41262TIP3 OH280359 5.180 5.689 0.859 -0.1066 -0.7846 -0.5490 41262TIP3 H180360 5.222 5.749 0.797 -0.7654 -0.8327 -1.0507 41262TIP3 H280361 5.207 5.721 0.945 0.5970 -0.5501 -0.8468 41263TIP3 OH280362 9.601 8.375 0.703 -0.1038 0.1238 0.0733 41263TIP3 H180363 9.599 8.462 0.663 -0.2350 0.2083 0.2630 41263TIP3 H280364 9.648 8.320 0.640 -1.8825 -0.1784 -1.0627 41264TIP3 OH280365 4.563 6.989 2.073 0.2312 -0.8158 -0.7393 41264TIP3 H180366 4.526 6.911 2.031 -0.2620 0.0338 -1.9649 41264TIP3 H280367 4.502 7.059 2.050 2.4127 0.6063 -2.6028 41265TIP3 OH280368 6.529 9.179 2.826 0.5777 -0.9579 -0.1766 41265TIP3 H180369 6.592 9.251 2.818 -0.4692 0.0308 0.0951 41265TIP3 H280370 6.565 9.109 2.772 1.2021 0.0810 -1.1480 41266TIP3 OH280371 2.031 8.881 11.915 0.7111 0.6715 0.0803 41266TIP3 H180372 2.099 8.859 11.979 -2.1760 -1.1846 2.7920 41266TIP3 H280373 1.970 8.937 11.963 -0.1039 1.7318 -2.0496 41267TIP3 OH280374 6.953 8.556 4.071 -0.6208 -0.0341 -0.0492 41267TIP3 H180375 6.950 8.612 4.149 -0.4437 -0.8762 0.5670 41267TIP3 H280376 6.887 8.593 4.013 -0.7953 0.5697 0.5206 41268TIP3 OH280377 6.175 5.611 0.562 -0.1100 0.3887 -0.0283 41268TIP3 H180378 6.265 5.591 0.587 -0.4705 -0.8177 0.3341 41268TIP3 H280379 6.128 5.622 0.645 -0.4140 0.5019 -0.2119 41269TIP3 OH280380 3.147 0.109 4.042 -0.2408 -0.2057 -0.1004 41269TIP3 H180381 3.117 0.109 4.133 -0.7502 -3.4338 -0.1331 41269TIP3 H280382 3.236 0.073 4.047 -0.1044 0.0275 -0.8389 41270TIP3 OH280383 7.157 9.316 2.482 -0.3345 -0.0478 -0.3310 41270TIP3 H180384 7.132 9.316 2.575 -1.7236 -1.0578 -0.6624 41270TIP3 H280385 7.141 9.226 2.453 1.0164 -0.0006 -1.3360 41271TIP3 OH280386 6.560 7.305 2.314 -0.2051 0.2160 0.3013 41271TIP3 H180387 6.559 7.244 2.388 -0.7733 1.4788 1.3759 41271TIP3 H280388 6.472 7.343 2.314 -1.0592 -1.4691 -2.5549 41272TIP3 OH280389 0.166 8.935 2.985 -0.1136 0.1053 -0.2716 41272TIP3 H180390 0.202 8.849 2.963 1.7937 0.5386 0.9057 41272TIP3 H280391 0.230 8.998 2.950 -0.2897 0.9478 0.8512 41273TIP3 OH280392 2.056 8.192 3.660 -0.5926 -0.8246 -0.0815 41273TIP3 H180393 2.066 8.285 3.681 -0.7612 -1.1728 1.7283 41273TIP3 H280394 1.983 8.162 3.715 -0.5218 -2.0427 -0.6048 41274TIP3 OH280395 2.271 -0.009 0.867 0.5586 -0.6210 0.3907 41274TIP3 H180396 2.326 -0.045 0.797 0.3206 -3.2487 1.4578 41274TIP3 H280397 2.289 0.085 0.865 3.3047 -1.0752 -0.8295 41275TIP3 OH280398 4.439 8.116 3.728 -0.3637 0.0141 0.3961 41275TIP3 H180399 4.480 8.036 3.694 0.5610 -0.1297 1.7817 41275TIP3 H280400 4.478 8.128 3.815 -0.7160 1.8112 0.3367 41276TIP3 OH280401 4.900 10.083 10.099 -0.3560 -0.1462 -0.0844 41276TIP3 H180402 4.857 10.020 10.157 0.0157 0.1877 0.5691 41276TIP3 H280403 4.829 10.118 10.045 -0.4291 -1.8138 -1.1459 41277TIP3 OH280404 10.499 8.046 12.845 -0.0312 0.5450 -0.1076 41277TIP3 H180405 10.591 8.025 12.834 0.0360 0.8947 -0.2384 41277TIP3 H280406 10.499 8.128 12.894 -0.2557 0.8869 -0.6636 41278TIP3 OH280407 4.616 8.008 5.378 -0.5613 -0.4017 -0.1732 41278TIP3 H180408 4.697 8.031 5.424 -1.2602 -1.5376 1.6866 41278TIP3 H280409 4.582 8.092 5.347 -0.5119 0.5783 2.2056 41279TIP3 OH280410 2.174 7.155 12.073 0.9647 -0.0169 -0.5007 41279TIP3 H180411 2.138 7.224 12.017 -1.7692 0.1748 1.3322 41279TIP3 H280412 2.249 7.196 12.116 -0.1498 1.6188 -0.0211 41280TIP3 OH280413 3.327 8.114 0.490 -0.0474 0.1997 0.0648 41280TIP3 H180414 3.292 8.080 0.573 0.9594 -0.8846 0.0741 41280TIP3 H280415 3.283 8.198 0.478 -2.5014 -0.9501 0.1817 41281TIP3 OH280416 5.014 7.032 1.766 0.1921 -0.1115 0.5944 41281TIP3 H180417 4.922 7.057 1.776 -0.6271 -2.6007 -0.1759 41281TIP3 H280418 5.059 7.114 1.744 -1.6767 1.2949 1.7391 41282TIP3 OH280419 0.308 11.111 0.102 -0.3117 0.2034 0.1138 41282TIP3 H180420 0.400 11.131 0.122 -1.0466 2.4119 1.6492 41282TIP3 H280421 0.305 11.016 0.099 1.5528 -0.0460 2.6415 41283TIP3 OH280422 3.786 2.978 2.378 0.1790 0.6072 0.0431 41283TIP3 H180423 3.824 2.898 2.414 0.5440 0.1312 -1.3517 41283TIP3 H280424 3.836 3.049 2.419 1.5842 0.0342 -0.6299 41284TIP3 OH280425 3.763 4.656 4.822 -0.0972 -0.6218 -0.0170 41284TIP3 H180426 3.737 4.581 4.768 -1.4351 -0.8711 0.9114 41284TIP3 H280427 3.752 4.625 4.912 -1.3801 0.8819 0.3890 41285TIP3 OH280428 1.021 10.759 1.123 0.1660 0.2913 -0.0711 41285TIP3 H180429 1.034 10.719 1.209 1.8121 0.2209 -0.3271 41285TIP3 H280430 0.931 10.736 1.099 -0.0711 -0.3003 1.3051 41286TIP3 OH280431 6.143 3.313 3.721 0.0778 0.0610 -0.3418 41286TIP3 H180432 6.084 3.348 3.787 0.3186 0.3669 -0.2863 41286TIP3 H280433 6.097 3.237 3.685 -1.0148 1.1573 -1.3716 41287TIP3 OH280434 2.728 3.657 4.548 -0.2168 0.1224 -0.3648 41287TIP3 H180435 2.730 3.683 4.640 0.9093 -1.9841 0.2778 41287TIP3 H280436 2.669 3.719 4.506 -1.0476 0.9073 1.8522 41288TIP3 OH280437 5.411 8.143 12.156 -0.1806 0.4990 -0.0558 41288TIP3 H180438 5.481 8.125 12.093 -1.2026 -2.5312 -0.5335 41288TIP3 H280439 5.356 8.209 12.113 -0.3585 -0.8293 -2.0566 41289TIP3 OH280440 7.206 7.024 13.458 0.2042 0.1974 -0.0641 41289TIP3 H180441 7.155 6.955 13.415 -2.3558 1.7160 0.3423 41289TIP3 H280442 7.173 7.024 13.549 2.0180 0.2841 0.6338 41290TIP3 OH280443 1.351 11.249 3.853 0.2009 -0.0414 -1.2043 41290TIP3 H180444 1.256 11.246 3.848 -0.1799 -0.2685 2.6772 41290TIP3 H280445 1.377 11.161 3.881 1.2110 0.7257 0.4128 41291TIP3 OH280446 2.930 4.805 12.774 0.4557 0.4525 -0.0470 41291TIP3 H180447 2.958 4.713 12.777 1.9544 0.7092 -3.1325 41291TIP3 H280448 2.836 4.800 12.759 0.4032 -0.5342 0.4896 41292TIP3 OH280449 0.951 1.611 2.021 0.1520 0.0490 -0.5052 41292TIP3 H180450 0.954 1.516 2.036 1.2348 0.2754 0.9101 41292TIP3 H280451 0.872 1.624 1.969 -0.4058 -1.5611 -0.1335 41293TIP3 OH280452 6.420 5.224 1.318 0.0152 -0.0204 0.5727 41293TIP3 H180453 6.478 5.171 1.372 1.6938 0.9456 -0.1967 41293TIP3 H280454 6.389 5.165 1.250 2.4083 0.0654 -0.6838 41294TIP3 OH280455 2.135 6.322 4.614 -0.2853 0.8426 -0.2997 41294TIP3 H180456 2.135 6.246 4.672 -0.7013 1.1559 0.1232 41294TIP3 H280457 2.101 6.289 4.531 -1.0453 0.6932 0.0614 41295TIP3 OH280458 3.916 10.974 1.090 0.1349 0.2458 -0.2141 41295TIP3 H180459 3.997 10.969 1.039 -0.2659 -2.4324 -0.7476 41295TIP3 H280460 3.847 10.980 1.025 -0.2218 0.1258 0.1501 41296TIP3 OH280461 7.354 0.710 11.137 0.4864 -0.1242 -0.5975 41296TIP3 H180462 7.358 0.634 11.080 -0.1876 1.1066 -2.3846 41296TIP3 H280463 7.445 0.740 11.144 0.6535 -0.6476 -0.5025 41297TIP3 OH280464 8.810 9.890 4.495 0.5441 0.2659 -0.3062 41297TIP3 H180465 8.882 9.828 4.493 0.8738 0.6457 -2.2799 41297TIP3 H280466 8.732 9.837 4.478 0.8873 0.3633 -2.6084 41298TIP3 OH280467 6.007 9.624 13.511 -0.1083 0.0210 0.0252 41298TIP3 H180468 5.988 9.635 13.604 0.5705 0.6086 0.1011 41298TIP3 H280469 6.101 9.640 13.504 -0.0827 -0.4180 -0.7039 41299TIP3 OH280470 0.271 8.469 1.619 -0.1204 0.2950 0.0849 41299TIP3 H180471 0.246 8.399 1.679 -0.0410 0.8861 0.8236 41299TIP3 H280472 0.199 8.475 1.557 0.9230 -2.0698 -1.5072 41300TIP3 OH280473 7.321 2.909 4.113 0.3159 -0.4968 -0.3282 41300TIP3 H180474 7.319 2.933 4.020 0.1279 0.0373 -0.1892 41300TIP3 H280475 7.286 2.820 4.116 0.8117 -0.7170 -0.8283 41301TIP3 OH280476 2.282 1.512 0.804 -0.1082 0.0226 0.5144 41301TIP3 H180477 2.325 1.510 0.889 -0.2320 -1.0938 0.5612 41301TIP3 H280478 2.189 1.507 0.824 -0.1345 -0.3098 0.3057 41302TIP3 OH280479 0.060 0.718 1.493 0.5984 -0.4330 -0.2728 41302TIP3 H180480 0.099 0.782 1.433 1.2105 1.5075 2.0458 41302TIP3 H280481 0.135 0.675 1.535 0.3479 1.1242 1.9580 41303TIP3 OH280482 10.113 2.391 4.147 -0.3904 0.0384 0.2906 41303TIP3 H180483 10.197 2.345 4.137 -0.4352 -0.1567 0.7962 41303TIP3 H280484 10.077 2.392 4.058 0.8668 1.5465 -0.2405 41304TIP3 OH280485 11.042 8.199 3.019 0.0204 -0.5662 0.1279 41304TIP3 H180486 10.979 8.136 2.985 0.8855 -1.5115 0.2612 41304TIP3 H280487 11.040 8.271 2.957 -0.6646 -0.9080 -0.2544 41305TIP3 OH280488 1.920 4.281 2.826 -0.8216 -0.3611 -0.2766 41305TIP3 H180489 1.945 4.373 2.839 -0.4217 -0.4470 -0.4260 41305TIP3 H280490 1.970 4.253 2.750 -0.6351 -0.8172 0.0074 41306TIP3 OH280491 10.935 7.860 2.643 -0.1982 -0.2532 -0.2264 41306TIP3 H180492 10.840 7.863 2.639 -0.1673 2.2138 -0.9186 41306TIP3 H280493 10.956 7.836 2.733 -1.4042 -2.7614 -0.5335 41307TIP3 OH280494 0.869 7.555 3.083 -0.2063 0.5731 -0.0809 41307TIP3 H180495 0.899 7.623 3.023 1.4116 -0.6595 -0.7812 41307TIP3 H280496 0.821 7.493 3.027 -0.0116 0.1995 0.1569 41308TIP3 OH280497 7.795 1.001 4.448 0.2949 0.0993 0.2350 41308TIP3 H180498 7.776 1.030 4.537 0.4371 0.5965 0.1094 41308TIP3 H280499 7.743 0.922 4.437 -3.1621 2.2965 -0.6925 41309TIP3 OH280500 0.772 10.576 0.396 0.2799 -0.1084 -0.1119 41309TIP3 H180501 0.707 10.511 0.367 0.2001 0.4886 -1.3432 41309TIP3 H280502 0.721 10.640 0.445 -0.3585 1.0388 -2.1349 41310TIP3 OH280503 4.385 7.875 10.957 -0.7812 -0.3808 0.4619 41310TIP3 H180504 4.303 7.908 10.994 -0.7126 0.4614 -0.0869 41310TIP3 H280505 4.395 7.926 10.876 -0.9473 -2.1737 -0.7333 41311TIP3 OH280506 2.611 4.710 11.409 0.7495 0.0424 0.7111 41311TIP3 H180507 2.607 4.764 11.330 0.3630 0.1002 0.7685 41311TIP3 H280508 2.533 4.654 11.405 1.6059 -1.1387 0.2126 41312TIP3 OH280509 3.505 9.435 9.741 -0.3725 -0.6046 -0.0087 41312TIP3 H180510 3.494 9.515 9.792 1.7816 1.0749 -1.9353 41312TIP3 H280511 3.500 9.364 9.805 0.3734 1.2471 2.2420 41313TIP3 OH280512 5.196 11.498 0.850 -0.2691 0.1302 -0.3160 41313TIP3 H180513 5.201 11.488 0.755 1.7658 -1.5901 -0.1060 41313TIP3 H280514 5.266 11.560 0.871 -1.0238 0.8853 0.0569 41314TIP3 OH280515 9.325 6.500 13.597 0.0976 -0.2763 0.2009 41314TIP3 H180516 9.298 6.409 13.583 1.4414 -0.5938 -0.4342 41314TIP3 H280517 9.406 6.493 13.648 0.9324 0.4999 -0.9796 41315TIP3 OH280518 4.900 4.574 5.126 0.0871 -0.2228 -0.1985 41315TIP3 H180519 4.853 4.655 5.145 -0.1146 0.1404 -2.0147 41315TIP3 H280520 4.986 4.602 5.097 0.5396 -0.7584 0.5864 41316TIP3 OH280521 3.650 9.835 0.220 0.1723 0.6676 0.0800 41316TIP3 H180522 3.714 9.828 0.291 0.6822 0.2868 -0.4104 41316TIP3 H280523 3.622 9.926 0.223 0.3824 0.7208 0.6096 41317TIP3 OH280524 2.583 5.592 5.118 0.3510 0.1681 0.2844 41317TIP3 H180525 2.556 5.677 5.085 -1.9388 -0.4034 0.5166 41317TIP3 H280526 2.597 5.539 5.040 -0.3756 0.1555 0.1573 41318TIP3 OH280527 5.756 4.979 0.611 -0.2584 -0.0682 0.3680 41318TIP3 H180528 5.820 4.944 0.549 1.0868 0.5707 1.3520 41318TIP3 H280529 5.680 5.001 0.557 -0.1231 -1.8885 -0.6687 41319TIP3 OH280530 3.767 7.071 2.610 0.2310 -0.3932 0.3375 41319TIP3 H180531 3.834 7.097 2.674 0.9162 -0.0730 -0.4851 41319TIP3 H280532 3.734 6.987 2.642 0.0579 0.0951 1.4836 41320TIP3 OH280533 2.031 0.956 5.147 0.1149 0.3417 -0.0447 41320TIP3 H180534 2.066 1.029 5.199 1.6079 0.9893 -1.8409 41320TIP3 H280535 1.953 0.993 5.104 0.4563 0.6809 -0.3875 41321TIP3 OH280536 8.877 9.224 1.440 -0.0037 -0.0237 -0.1829 41321TIP3 H180537 8.957 9.275 1.427 0.5327 -0.1686 2.1850 41321TIP3 H280538 8.807 9.287 1.428 0.6325 1.2159 2.0514 41322TIP3 OH280539 5.799 7.982 13.364 -0.3125 -0.5447 -0.0667 41322TIP3 H180540 5.750 7.989 13.282 2.8526 -2.3398 -2.3748 41322TIP3 H280541 5.849 7.901 13.355 2.9024 0.9784 2.0296 41323TIP3 OH280542 1.442 9.255 3.940 -0.1111 0.3636 -0.2941 41323TIP3 H180543 1.529 9.275 3.974 0.2923 -1.5029 -0.1349 41323TIP3 H280544 1.431 9.161 3.955 -2.2250 0.5811 -0.1720 41324TIP3 OH280545 11.152 8.702 2.595 -0.1238 0.1044 0.2995 41324TIP3 H180546 11.137 8.724 2.687 -3.9870 0.3305 -0.2454 41324TIP3 H280547 11.196 8.617 2.598 3.7024 1.8662 2.2488 41325TIP3 OH280548 1.744 8.187 13.504 -0.0743 -0.1020 0.4918 41325TIP3 H180549 1.796 8.267 13.503 -0.8120 0.4022 1.2373 41325TIP3 H280550 1.654 8.216 13.521 -0.7236 -0.9093 -1.3121 41326TIP3 OH280551 4.686 9.825 3.626 -0.0780 0.1410 -0.1811 41326TIP3 H180552 4.656 9.886 3.693 -1.3844 0.0261 -0.6321 41326TIP3 H280553 4.778 9.809 3.647 -0.3761 0.3632 1.3758 41327TIP3 OH280554 1.880 4.395 9.559 0.3130 -0.0002 -0.0240 41327TIP3 H180555 1.959 4.342 9.552 0.5081 0.1817 0.7201 41327TIP3 H280556 1.825 4.346 9.621 -0.1228 -0.0791 -0.4658 41328TIP3 OH280557 5.216 0.562 3.342 -0.1409 0.7929 -0.0596 41328TIP3 H180558 5.273 0.637 3.326 -0.3724 0.9944 0.0590 41328TIP3 H280559 5.173 0.546 3.258 0.8411 0.0006 -0.4370 41329TIP3 OH280560 7.654 5.418 12.299 -0.3814 -0.2432 -0.2517 41329TIP3 H180561 7.636 5.361 12.224 0.8569 -0.6744 -0.2340 41329TIP3 H280562 7.583 5.399 12.361 -1.2424 -0.1067 -1.1749 41330TIP3 OH280563 6.157 5.767 3.789 0.0470 0.4391 -0.5211 41330TIP3 H180564 6.187 5.803 3.705 4.4592 -2.4933 -0.5314 41330TIP3 H280565 6.167 5.672 3.780 -3.8560 -0.4643 1.9270 41331TIP3 OH280566 7.475 10.672 12.215 0.0535 0.1554 0.5086 41331TIP3 H180567 7.417 10.695 12.142 0.4897 -2.5256 -0.7880 41331TIP3 H280568 7.420 10.681 12.293 -1.5354 -0.4381 -0.5027 41332TIP3 OH280569 6.714 5.919 2.108 -0.1798 0.7833 0.0277 41332TIP3 H180570 6.679 5.832 2.127 1.6246 -0.2068 -0.9618 41332TIP3 H280571 6.806 5.914 2.133 -0.4823 3.1055 1.9460 41333TIP3 OH280572 4.545 6.356 3.230 0.1829 0.2832 0.2551 41333TIP3 H180573 4.543 6.260 3.233 -0.4034 0.3038 1.6427 41333TIP3 H280574 4.453 6.382 3.221 0.4469 0.7270 -1.5119 41334TIP3 OH280575 5.175 10.818 2.844 -0.1910 -0.2161 -0.1666 41334TIP3 H180576 5.107 10.767 2.888 -1.9149 2.5102 0.5415 41334TIP3 H280577 5.250 10.815 2.904 -0.7128 -0.8171 0.4636 41335TIP3 OH280578 4.740 4.163 1.722 0.1483 -0.0697 0.1346 41335TIP3 H180579 4.813 4.192 1.667 -0.6203 0.8512 -0.4150 41335TIP3 H280580 4.721 4.074 1.690 0.7401 -0.1514 -0.0110 41336TIP3 OH280581 2.443 8.556 12.631 0.3568 -0.0385 -0.2473 41336TIP3 H180582 2.361 8.604 12.639 -0.9596 -2.4392 2.7431 41336TIP3 H280583 2.419 8.475 12.585 1.1906 -0.4875 0.0977 41337TIP3 OH280584 2.983 3.648 1.889 -0.1393 -0.4892 0.2214 41337TIP3 H180585 2.997 3.554 1.900 -0.6057 -0.5599 0.2319 41337TIP3 H280586 2.951 3.677 1.974 -0.3809 -0.3943 0.0977 41338TIP3 OH280587 10.990 5.449 1.554 0.2733 -0.3071 -0.9778 41338TIP3 H180588 10.902 5.462 1.517 -0.4374 -0.9449 0.4251 41338TIP3 H280589 11.040 5.525 1.524 -0.7158 -0.0080 -1.9150 41339TIP3 OH280590 3.511 6.311 2.872 -0.0418 -0.0002 -0.4643 41339TIP3 H180591 3.598 6.347 2.893 -0.1206 0.2243 -0.5282 41339TIP3 H280592 3.462 6.385 2.837 -1.3538 0.7415 2.5943 41340TIP3 OH280593 8.751 7.759 12.557 0.6240 0.3064 -0.0427 41340TIP3 H180594 8.813 7.803 12.499 0.7022 1.2488 0.7383 41340TIP3 H280595 8.751 7.811 12.637 -1.4029 0.4872 -0.1215 41341TIP3 OH280596 3.657 7.910 4.412 -0.1147 0.4443 0.2718 41341TIP3 H180597 3.625 7.880 4.327 -0.2932 1.2913 0.0299 41341TIP3 H280598 3.655 7.832 4.467 0.6190 -0.2705 -0.6751 41342TIP3 OH280599 1.012 10.418 2.937 0.2691 0.3180 -0.3742 41342TIP3 H180600 0.973 10.332 2.925 0.1900 0.1432 0.9489 41342TIP3 H280601 1.010 10.432 3.032 2.0858 0.9323 -0.3867 41343TIP3 OH280602 10.696 11.153 4.630 -0.5825 0.2393 0.6225 41343TIP3 H180603 10.680 11.062 4.653 -0.8226 0.6882 2.3128 41343TIP3 H280604 10.655 11.204 4.700 -0.5414 1.6564 -0.3424 41344TIP3 OH280605 3.125 5.189 4.771 0.1621 -0.6220 0.4247 41344TIP3 H180606 3.144 5.150 4.686 1.2016 1.0792 -0.1578 41344TIP3 H280607 3.035 5.223 4.762 0.7057 0.6636 -0.4616 41345TIP3 OH280608 5.646 9.737 3.870 0.1454 -0.1500 0.3311 41345TIP3 H180609 5.726 9.714 3.822 0.4120 -0.4140 0.8857 41345TIP3 H280610 5.649 9.832 3.878 0.0858 -0.1010 -0.1867 41346TIP3 OH280611 3.539 8.572 12.061 0.2841 -0.4965 0.1150 41346TIP3 H180612 3.610 8.576 12.126 0.1135 0.5824 0.2551 41346TIP3 H280613 3.493 8.655 12.071 -1.3673 -1.4087 0.4189 41347TIP3 OH280614 9.913 9.737 1.958 -0.1968 0.3810 0.0949 41347TIP3 H180615 9.887 9.702 1.873 -0.4429 0.8972 -0.0452 41347TIP3 H280616 9.951 9.823 1.939 1.9030 -0.4519 0.2548 41348TIP3 OH280617 9.570 7.062 4.779 0.3557 -0.2443 -0.0070 41348TIP3 H180618 9.551 7.155 4.790 1.3404 0.1813 -1.5561 41348TIP3 H280619 9.498 7.017 4.822 -0.5236 1.2350 0.1174 41349TIP3 OH280620 3.901 6.366 0.562 0.0522 -0.2648 0.0120 41349TIP3 H180621 3.942 6.369 0.648 -1.3603 -0.8418 0.7401 41349TIP3 H280622 3.829 6.304 0.572 -0.3986 -0.0273 -1.4814 41350TIP3 OH280623 9.842 7.600 2.579 -0.3230 -0.7713 0.3979 41350TIP3 H180624 9.857 7.537 2.649 0.7749 -2.8355 -1.5766 41350TIP3 H280625 9.927 7.608 2.535 -1.0078 0.3602 -0.8061 41351TIP3 OH280626 2.585 5.521 1.514 0.1656 -0.6675 -0.0267 41351TIP3 H180627 2.496 5.506 1.547 -1.1555 -1.2039 -3.4220 41351TIP3 H280628 2.590 5.615 1.499 0.1380 -0.6429 0.1203 41352TIP3 OH280629 9.193 4.546 5.395 0.8488 -0.2907 0.0174 41352TIP3 H180630 9.151 4.556 5.480 0.7577 -1.8147 0.1710 41352TIP3 H280631 9.184 4.453 5.374 1.8974 -0.1590 -1.1244 41353TIP3 OH280632 3.002 2.272 12.197 0.9395 -0.0414 0.3487 41353TIP3 H180633 3.033 2.351 12.152 1.5733 -0.4463 0.0616 41353TIP3 H280634 3.082 2.227 12.223 0.5776 -0.4400 0.7807 41354TIP3 OH280635 3.455 11.189 4.799 -0.2340 -0.5453 -0.3192 41354TIP3 H180636 3.544 11.158 4.781 -1.0693 -1.8492 -2.6113 41354TIP3 H280637 3.409 11.114 4.836 -0.4210 0.1349 0.9046 41355TIP3 OH280638 8.113 3.356 4.025 -0.6812 -0.6649 -0.2607 41355TIP3 H180639 8.100 3.446 4.055 0.1510 -1.3434 2.2852 41355TIP3 H280640 8.035 3.339 3.971 -0.6251 1.6997 -1.2282 41356TIP3 OH280641 7.599 8.822 11.644 0.0754 0.0920 -0.5995 41356TIP3 H180642 7.588 8.794 11.552 -0.8740 -1.2261 -0.1246 41356TIP3 H280643 7.514 8.859 11.668 -0.0619 -0.6213 0.0666 41357TIP3 OH280644 4.216 4.621 11.914 0.2465 -0.4452 0.4694 41357TIP3 H180645 4.263 4.573 11.846 -1.2136 -1.2212 -0.0244 41357TIP3 H280646 4.247 4.584 11.996 1.5456 0.0521 0.2255 41358TIP3 OH280647 4.897 7.917 5.219 0.5972 -0.4490 0.4409 41358TIP3 H180648 4.967 7.881 5.273 0.4071 -1.9267 -0.2537 41358TIP3 H280649 4.873 7.999 5.262 2.5101 -0.0789 0.8840 41359TIP3 OH280650 7.555 8.430 0.564 0.3317 0.2227 0.0415 41359TIP3 H180651 7.478 8.376 0.547 0.9516 -1.4836 2.1506 41359TIP3 H280652 7.630 8.373 0.546 1.0212 0.5539 1.6269 41360TIP3 OH280653 8.010 11.394 2.775 -0.0698 -0.7479 -0.0107 41360TIP3 H180654 7.980 11.411 2.685 1.4323 0.7039 -0.2824 41360TIP3 H280655 7.951 11.446 2.830 0.2330 -0.0815 -0.3133 41361TIP3 OH280656 4.560 2.047 0.069 -0.5028 -0.3880 -0.2075 41361TIP3 H180657 4.579 2.000 -0.012 -0.4940 -1.1768 0.2450 41361TIP3 H280658 4.494 1.994 0.113 0.1973 -0.4847 0.7558 41362TIP3 OH280659 1.787 8.618 12.815 -0.4798 0.0266 0.0228 41362TIP3 H180660 1.726 8.545 12.825 0.8481 -1.2878 -0.9523 41362TIP3 H280661 1.869 8.586 12.852 0.3854 0.6387 -1.2713 41363TIP3 OH280662 10.872 6.274 13.460 -0.1313 0.4126 0.1324 41363TIP3 H180663 10.777 6.285 13.471 0.0531 1.0879 1.2570 41363TIP3 H280664 10.886 6.180 13.470 -0.7263 0.2485 -0.4769 41364TIP3 OH280665 1.927 4.829 4.858 0.3122 -0.5695 -0.1297 41364TIP3 H180666 1.850 4.871 4.820 0.8107 -0.0050 -0.5222 41364TIP3 H280667 1.894 4.747 4.895 -0.3371 -0.6812 -0.9526 41365TIP3 OH280668 0.638 8.388 3.908 0.3335 -0.0426 0.1632 41365TIP3 H180669 0.555 8.426 3.878 -0.1354 -0.8297 0.4030 41365TIP3 H280670 0.703 8.456 3.893 -0.4569 0.8142 0.5077 41366TIP3 OH280671 6.447 7.116 3.729 0.9013 -0.1172 0.3540 41366TIP3 H180672 6.371 7.079 3.773 1.3544 -1.0490 0.3653 41366TIP3 H280673 6.510 7.132 3.799 1.7851 -1.9874 0.0551 41367TIP3 OH280674 10.399 9.079 8.771 -0.1255 0.0937 0.3462 41367TIP3 H180675 10.396 9.015 8.843 -0.8600 1.5871 1.7084 41367TIP3 H280676 10.386 9.163 8.814 -1.7815 0.9545 -1.7029 41368TIP3 OH280677 10.437 3.075 3.857 -0.0885 0.4501 0.1668 41368TIP3 H180678 10.495 3.044 3.787 -0.1035 0.5178 0.1244 41368TIP3 H280679 10.371 3.128 3.813 0.2682 1.0181 0.3079 41369TIP3 OH280680 5.096 0.800 2.929 0.4803 1.0380 -1.0308 41369TIP3 H180681 5.182 0.786 2.968 0.5688 2.1936 -0.7860 41369TIP3 H280682 5.080 0.721 2.876 1.4810 0.6181 -0.7134 41370TIP3 OH280683 3.165 8.260 2.949 -0.1161 0.3192 0.2225 41370TIP3 H180684 3.121 8.336 2.912 1.5101 0.9133 -0.5941 41370TIP3 H280685 3.223 8.295 3.016 0.0029 -0.2940 0.4484 41371TIP3 OH280686 5.739 7.642 4.334 0.2936 -0.3384 -0.2422 41371TIP3 H180687 5.733 7.696 4.412 1.5237 -0.2141 -0.2063 41371TIP3 H280688 5.656 7.595 4.330 0.5784 -1.1141 1.7233 41372TIP3 OH280689 1.780 10.762 12.599 0.0391 0.0688 0.5153 41372TIP3 H180690 1.705 10.778 12.656 0.1590 0.2550 0.6202 41372TIP3 H280691 1.746 10.705 12.530 -0.0164 -0.4726 0.9834 41373TIP3 OH280692 6.825 9.159 10.983 0.6630 -0.0171 0.6806 41373TIP3 H180693 6.836 9.098 10.910 -3.0885 -0.0502 -0.0387 41373TIP3 H280694 6.792 9.105 11.055 2.3605 0.3622 1.7926 41374TIP3 OH280695 5.814 8.914 13.515 -0.5921 0.5111 0.2637 41374TIP3 H180696 5.849 8.988 13.466 1.8253 0.0341 1.1260 41374TIP3 H280697 5.862 8.916 13.598 -1.1920 -1.4134 0.7006 41375TIP3 OH280698 8.422 4.512 0.279 -0.0497 -0.3804 -0.1578 41375TIP3 H180699 8.389 4.565 0.207 -0.7574 -1.9480 -1.0481 41375TIP3 H280700 8.507 4.481 0.249 -0.6761 -1.6746 -0.7289 41376TIP3 OH280701 4.169 4.519 2.851 0.2422 0.0653 -0.0766 41376TIP3 H180702 4.175 4.426 2.874 -0.5991 0.3086 1.2323 41376TIP3 H280703 4.107 4.522 2.779 1.5119 -0.5304 -1.2476 41377TIP3 OH280704 3.223 8.202 1.988 0.8252 0.0479 0.3629 41377TIP3 H180705 3.241 8.188 1.895 0.6104 1.7170 0.0308 41377TIP3 H280706 3.247 8.120 2.030 0.9986 -0.7115 -1.1568 41378TIP3 OH280707 5.631 7.055 4.542 -0.0145 0.3574 -0.8133 41378TIP3 H180708 5.671 7.050 4.629 0.1718 2.0967 -0.7661 41378TIP3 H280709 5.664 7.136 4.505 -1.5156 0.5563 -1.7882 41379TIP3 OH280710 0.351 5.000 1.216 -0.3234 -0.5845 0.5111 41379TIP3 H180711 0.367 5.091 1.241 -1.4372 -0.2447 0.0340 41379TIP3 H280712 0.436 4.970 1.181 0.2341 0.0445 1.2930 41380TIP3 OH280713 7.763 8.939 2.024 -0.1691 0.6413 -0.1078 41380TIP3 H180714 7.751 8.851 1.986 2.2158 -0.0851 0.6362 41380TIP3 H280715 7.675 8.966 2.050 -0.9811 -1.5309 -0.3781 41381TIP3 OH280716 0.361 8.180 4.470 -0.6225 0.5329 -0.1241 41381TIP3 H180717 0.368 8.216 4.558 -0.1291 -1.5984 0.7917 41381TIP3 H280718 0.271 8.196 4.444 -1.5897 -1.1021 1.9230 41382TIP3 OH280719 7.817 8.266 10.114 0.0293 -0.2273 0.0297 41382TIP3 H180720 7.767 8.209 10.055 -0.5269 -0.4984 0.7368 41382TIP3 H280721 7.902 8.275 10.072 -0.2302 -0.7070 -0.6308 41383TIP3 OH280722 4.330 8.902 2.640 -0.4484 -0.0271 -0.5054 41383TIP3 H180723 4.373 8.975 2.597 -1.0616 0.4566 -0.3127 41383TIP3 H280724 4.402 8.843 2.663 -0.1033 -0.3007 -2.1484 41384TIP3 OH280725 8.385 6.442 11.671 0.5705 0.1578 -0.3847 41384TIP3 H180726 8.313 6.458 11.610 -0.1906 -1.0750 0.1443 41384TIP3 H280727 8.380 6.348 11.690 -0.6518 0.7915 3.2904 41385TIP3 OH280728 2.942 2.195 3.316 -0.2179 0.1741 0.6191 41385TIP3 H180729 2.973 2.114 3.356 0.1718 1.1617 2.4477 41385TIP3 H280730 2.914 2.249 3.391 0.2424 2.0073 -0.4743 41386TIP3 OH280731 2.753 3.884 4.980 0.5949 -0.1699 -0.6696 41386TIP3 H180732 2.808 3.876 4.902 1.3558 0.9016 -0.2696 41386TIP3 H280733 2.810 3.925 5.046 -0.8292 1.5246 -0.4043 41387TIP3 OH280734 9.677 9.920 4.325 0.3417 -0.1879 -0.0276 41387TIP3 H180735 9.726 9.963 4.395 0.5984 1.7288 -1.3278 41387TIP3 H280736 9.704 9.828 4.331 2.3199 0.3865 0.7762 41388TIP3 OH280737 2.627 11.543 3.391 -0.9412 0.0216 -0.4950 41388TIP3 H180738 2.711 11.553 3.346 -0.0310 -0.4773 1.0403 41388TIP3 H280739 2.589 11.464 3.352 -0.8344 0.3978 -1.3884 41389TIP3 OH280740 10.751 9.306 1.222 -0.0857 0.6375 0.0978 41389TIP3 H180741 10.781 9.330 1.134 0.7009 3.7280 1.0752 41389TIP3 H280742 10.677 9.363 1.239 -0.6132 -0.3348 1.2421 41390TIP3 OH280743 0.562 5.178 3.425 -0.0490 0.7384 0.3271 41390TIP3 H180744 0.584 5.196 3.334 1.0345 1.5312 0.7257 41390TIP3 H280745 0.633 5.122 3.456 0.5735 1.9532 1.1715 41391TIP3 OH280746 4.512 8.220 5.183 0.8089 -0.1639 -0.7985 41391TIP3 H180747 4.529 8.304 5.225 -0.1628 -0.7930 0.9225 41391TIP3 H280748 4.456 8.242 5.109 0.6697 0.7172 -0.4475 41392TIP3 OH280749 3.718 2.765 11.600 0.1599 0.6829 0.0874 41392TIP3 H180750 3.776 2.700 11.559 -1.1272 0.4968 -1.5319 41392TIP3 H280751 3.649 2.712 11.640 0.6119 0.9503 1.2603 41393TIP3 OH280752 2.594 8.366 4.168 -0.2021 0.0517 -0.3112 41393TIP3 H180753 2.543 8.447 4.174 -0.8095 -0.3988 2.4191 41393TIP3 H280754 2.562 8.314 4.242 1.6750 -1.7888 -0.7275 41394TIP3 OH280755 3.060 10.386 0.963 0.0054 -0.0539 -0.0495 41394TIP3 H180756 2.998 10.331 1.012 0.2611 -1.3966 -1.1542 41394TIP3 H280757 3.057 10.471 1.007 -1.7883 -0.4063 0.5982 41395TIP3 OH280758 8.065 4.085 4.461 0.0984 -0.3841 -0.0765 41395TIP3 H180759 8.006 4.095 4.536 -0.6010 2.2748 -0.8849 41395TIP3 H280760 8.134 4.149 4.477 -0.4097 0.7035 -1.9743 41396TIP3 OH280761 8.407 6.220 2.511 0.1667 0.4227 0.3248 41396TIP3 H180762 8.422 6.303 2.556 -0.6983 0.0480 1.3599 41396TIP3 H280763 8.312 6.217 2.496 0.1384 -0.5115 0.6024 41397TIP3 OH280764 6.097 8.449 2.571 0.3452 0.3163 -0.3625 41397TIP3 H180765 6.036 8.435 2.644 0.4705 -1.3180 -0.5387 41397TIP3 H280766 6.184 8.448 2.612 0.3279 2.2517 -0.1685 41398TIP3 OH280767 5.344 6.540 3.876 -0.0899 0.4682 -0.1631 41398TIP3 H180768 5.432 6.578 3.870 0.0616 0.0906 -0.3428 41398TIP3 H280769 5.289 6.613 3.906 0.2354 0.7774 -0.3032 41399TIP3 OH280770 4.883 9.895 3.361 -0.1546 -0.0419 0.0731 41399TIP3 H180771 4.889 9.811 3.406 1.1346 -0.3742 -0.6678 41399TIP3 H280772 4.936 9.955 3.414 2.1891 -0.6654 -1.4159 41400TIP3 OH280773 9.095 10.704 3.282 0.3158 -0.1715 -0.6532 41400TIP3 H180774 9.118 10.611 3.282 0.2465 -0.1915 -1.1912 41400TIP3 H280775 9.164 10.746 3.230 -0.8206 -0.2246 -2.2574 41401TIP3 OH280776 4.164 0.276 0.099 0.4299 -0.1295 -0.1599 41401TIP3 H180777 4.204 0.266 0.186 1.7658 1.0579 -0.5913 41401TIP3 H280778 4.234 0.253 0.038 0.6059 2.2028 -0.9562 41402TIP3 OH280779 5.376 1.401 12.850 0.6903 -0.3924 0.1754 41402TIP3 H180780 5.409 1.465 12.914 1.3970 -0.3391 -0.2413 41402TIP3 H280781 5.282 1.418 12.848 0.6642 -0.3225 1.1237 41403TIP3 OH280782 3.492 4.828 2.436 0.0471 0.0698 0.1863 41403TIP3 H180783 3.567 4.818 2.495 -0.3417 1.6109 0.9918 41403TIP3 H280784 3.440 4.749 2.451 1.0044 -0.5542 0.3381 41404TIP3 OH280785 0.823 1.249 11.036 0.0352 -0.2958 -0.3567 41404TIP3 H180786 0.869 1.316 10.986 0.0748 0.6937 0.9625 41404TIP3 H280787 0.733 1.281 11.043 0.1007 -0.2637 0.4545 41405TIP3 OH280788 4.425 8.409 11.989 0.1991 -0.3082 -0.0476 41405TIP3 H180789 4.439 8.321 12.026 1.6037 0.3969 1.1937 41405TIP3 H280790 4.443 8.398 11.895 -2.8403 -2.0063 -0.5723 41406TIP3 OH280791 3.660 8.165 4.274 -0.4685 0.0547 -0.0315 41406TIP3 H180792 3.581 8.149 4.223 -0.4605 -0.8729 0.2390 41406TIP3 H280793 3.666 8.091 4.334 0.6678 0.0585 -0.1160 41407TIP3 OH280794 8.412 6.682 4.039 -0.2588 -0.4890 0.0020 41407TIP3 H180795 8.348 6.731 3.989 -0.2003 -0.8552 -0.4466 41407TIP3 H280796 8.422 6.730 4.121 0.3033 0.6214 -0.6974 41408TIP3 OH280797 7.808 10.265 1.705 -0.2115 -0.1458 0.2241 41408TIP3 H180798 7.870 10.194 1.718 1.0758 0.8480 -0.2584 41408TIP3 H280799 7.841 10.312 1.629 -3.3715 -1.4199 -2.1328 41409TIP3 OH280800 9.701 2.271 4.710 0.6145 -0.6471 0.2803 41409TIP3 H180801 9.783 2.302 4.749 0.7559 2.0312 -1.9020 41409TIP3 H280802 9.690 2.324 4.631 -1.3383 -3.5091 -1.5430 41410TIP3 OH280803 9.266 6.208 2.203 0.2190 -0.1734 -0.0768 41410TIP3 H180804 9.241 6.117 2.186 -2.0689 0.2393 0.7120 41410TIP3 H280805 9.201 6.239 2.267 2.6100 1.1768 1.8818 41411TIP3 OH280806 6.301 8.580 2.722 0.0101 -0.2498 -0.4660 41411TIP3 H180807 6.267 8.670 2.722 0.9674 0.1221 -0.5688 41411TIP3 H280808 6.396 8.591 2.717 0.2124 -1.2454 0.9219 41412TIP3 OH280809 4.618 1.528 2.988 -0.0040 0.0781 -0.0195 41412TIP3 H180810 4.544 1.581 2.956 0.6306 -0.0157 -1.7490 41412TIP3 H280811 4.674 1.590 3.034 -0.4644 0.4223 0.0890 41413TIP3 OH280812 3.281 6.092 12.115 0.0511 0.4250 -0.4119 41413TIP3 H180813 3.223 6.047 12.176 -0.2145 0.8896 -0.3234 41413TIP3 H280814 3.367 6.051 12.129 -0.0803 0.2963 0.0217 41414TIP3 OH280815 8.528 3.188 4.866 -0.2150 0.2157 -0.0020 41414TIP3 H180816 8.563 3.264 4.911 -1.0957 0.5111 0.1954 41414TIP3 H280817 8.480 3.139 4.933 0.9440 -0.9142 0.0499 41415TIP3 OH280818 4.399 0.486 4.593 -0.9574 -0.1897 -0.3300 41415TIP3 H180819 4.440 0.572 4.602 -2.4740 0.5442 -0.1153 41415TIP3 H280820 4.469 0.430 4.559 -0.3399 1.4996 -2.0713 41416TIP3 OH280821 6.194 3.912 3.530 0.1623 -0.5209 -0.6214 41416TIP3 H180822 6.251 3.916 3.607 1.1428 -2.5651 -1.1804 41416TIP3 H280823 6.112 3.873 3.562 -0.8127 1.9110 0.0656 41417TIP3 OH280824 4.320 7.285 4.997 0.5951 -0.2458 -0.0382 41417TIP3 H180825 4.298 7.227 4.924 1.6375 -0.6883 -0.0265 41417TIP3 H280826 4.371 7.230 5.057 -0.4419 0.0480 1.1502 41418TIP3 OH280827 2.719 5.231 12.905 0.9558 0.7286 0.6324 41418TIP3 H180828 2.643 5.249 12.960 1.0160 0.8973 0.6637 41418TIP3 H280829 2.793 5.231 12.966 0.6658 -2.6248 1.1401 41419TIP3 OH280830 8.761 9.265 1.749 -0.3879 0.1288 -0.0519 41419TIP3 H180831 8.749 9.173 1.769 0.3337 0.2600 1.0614 41419TIP3 H280832 8.856 9.278 1.752 -0.4749 0.8768 -0.3206 41420TIP3 OH280833 2.214 9.785 11.961 -1.2606 -0.3545 0.1925 41420TIP3 H180834 2.157 9.810 11.888 -2.1101 -1.7150 0.3531 41420TIP3 H280835 2.277 9.725 11.923 1.7602 2.9591 -0.5294 41421TIP3 OH280836 0.834 8.504 2.024 0.1475 0.0201 0.6224 41421TIP3 H180837 0.930 8.497 2.018 0.1973 0.4325 0.9244 41421TIP3 H280838 0.808 8.537 1.938 0.4206 1.3239 1.0117 41422TIP3 OH280839 10.006 2.685 11.989 -0.5450 0.2000 -0.0931 41422TIP3 H180840 9.973 2.611 12.040 -1.0074 0.7222 0.3872 41422TIP3 H280841 10.039 2.746 12.056 0.9879 -0.1135 -0.5376 41423TIP3 OH280842 3.037 5.732 2.448 -0.8795 0.4183 0.2265 41423TIP3 H180843 3.025 5.658 2.389 0.8365 0.2011 0.1097 41423TIP3 H280844 3.131 5.743 2.455 -1.0682 1.5607 1.5496 41424TIP3 OH280845 9.471 9.638 1.817 0.1914 -0.6699 0.0555 41424TIP3 H180846 9.527 9.632 1.895 0.8278 -2.4658 -0.4726 41424TIP3 H280847 9.383 9.623 1.850 0.3372 -0.4377 0.5649 41425TIP3 OH280848 6.958 7.927 3.347 0.3311 0.1507 0.0632 41425TIP3 H180849 6.982 7.835 3.360 4.5359 0.9042 -0.9020 41425TIP3 H280850 6.975 7.968 3.431 1.5493 0.5028 -0.3293 41426TIP3 OH280851 4.569 6.381 0.480 -0.6687 0.0601 0.3589 41426TIP3 H180852 4.513 6.319 0.527 0.4992 -0.1679 1.5144 41426TIP3 H280853 4.558 6.357 0.387 -0.5893 -1.6081 0.7355 41427TIP3 OH280854 1.367 9.539 0.013 -0.0637 -0.0847 0.4105 41427TIP3 H180855 1.387 9.621 -0.031 0.7955 -0.5274 -0.0497 41427TIP3 H280856 1.283 9.555 0.056 0.2532 1.1332 0.6060 41428TIP3 OH280857 5.731 6.864 1.938 0.1563 -0.0807 0.4190 41428TIP3 H180858 5.681 6.783 1.947 -1.1136 0.7554 1.3044 41428TIP3 H280859 5.800 6.856 2.004 0.0513 -0.4489 0.4911 41429TIP3 OH280860 7.840 2.924 3.255 -0.0184 0.1315 -0.0125 41429TIP3 H180861 7.789 2.985 3.307 1.2991 0.4797 0.9424 41429TIP3 H280862 7.852 2.968 3.171 0.8432 1.1784 0.6359 41430TIP3 OH280863 5.069 8.688 2.255 0.4363 -0.5655 0.5224 41430TIP3 H180864 5.040 8.626 2.322 -1.9249 -1.5490 -1.2971 41430TIP3 H280865 5.041 8.650 2.172 0.1564 2.2199 -0.7910 41431TIP3 OH280866 3.547 10.235 1.719 -0.4024 -0.0969 0.2900 41431TIP3 H180867 3.499 10.189 1.649 -2.2288 -0.0082 1.4229 41431TIP3 H280868 3.485 10.301 1.750 0.4849 0.0465 1.8045 41432TIP3 OH280869 10.345 11.199 13.307 -0.3312 0.1209 0.0773 41432TIP3 H180870 10.297 11.251 13.241 0.9411 1.1644 -0.0697 41432TIP3 H280871 10.389 11.265 13.361 -1.1601 -0.7240 1.8728 41433TIP3 OH280872 1.264 6.231 0.447 0.4030 -0.2523 -0.3303 41433TIP3 H180873 1.284 6.296 0.379 2.7317 -0.6023 -0.0691 41433TIP3 H280874 1.292 6.272 0.529 0.0700 -0.8495 0.0918 41434TIP3 OH280875 8.291 4.324 4.559 -0.2470 -1.0048 0.2692 41434TIP3 H180876 8.330 4.349 4.475 0.9530 -0.6246 0.9159 41434TIP3 H280877 8.265 4.408 4.598 1.4017 -0.9255 1.3012 41435TIP3 OH280878 4.128 9.550 13.446 0.2557 0.4732 0.4691 41435TIP3 H180879 4.040 9.539 13.481 0.2645 1.1150 0.7115 41435TIP3 H280880 4.130 9.497 13.366 -0.2830 0.3050 0.5690 41436TIP3 OH280881 3.120 3.594 11.039 0.0489 0.1645 0.2480 41436TIP3 H180882 3.143 3.505 11.011 -0.8141 -0.2716 0.8706 41436TIP3 H280883 3.192 3.649 11.007 0.7150 -0.7908 0.0665 41437TIP3 OH280884 5.070 5.921 1.263 0.4066 -0.3866 -0.0519 41437TIP3 H180885 4.983 5.892 1.235 0.8300 0.1911 -2.1910 41437TIP3 H280886 5.085 6.002 1.214 1.0384 1.1049 2.4000 41438TIP3 OH280887 5.139 1.610 4.064 -0.0366 0.0529 0.6272 41438TIP3 H180888 5.190 1.532 4.082 -0.3311 -0.1727 0.4885 41438TIP3 H280889 5.172 1.676 4.125 0.4723 -0.0682 0.4823 41439TIP3 OH280890 8.044 10.593 10.580 0.6047 0.6203 0.0828 41439TIP3 H180891 8.008 10.630 10.500 -0.0794 2.9401 1.3597 41439TIP3 H280892 8.021 10.500 10.576 -1.5467 1.1300 -1.2991 41440TIP3 OH280893 5.294 8.399 4.135 0.3401 -0.3143 -0.0260 41440TIP3 H180894 5.307 8.336 4.064 1.5628 1.1532 -1.1626 41440TIP3 H280895 5.306 8.484 4.094 2.4164 0.5724 2.1587 41441TIP3 OH280896 2.946 4.459 2.272 -0.0735 0.3138 0.4215 41441TIP3 H180897 2.881 4.509 2.320 -0.2021 0.3445 0.2188 41441TIP3 H280898 2.995 4.524 2.222 -0.1250 0.2580 0.2954 41442TIP3 OH280899 0.877 6.228 9.336 0.1080 -0.3878 0.1248 41442TIP3 H180900 0.942 6.208 9.403 -0.8937 0.6146 1.4504 41442TIP3 H280901 0.832 6.144 9.321 -0.5165 -0.3506 1.6740 41443TIP3 OH280902 9.945 0.244 3.604 -0.2949 0.0047 -0.0385 41443TIP3 H180903 9.911 0.223 3.516 0.5430 1.5814 -0.7818 41443TIP3 H280904 10.034 0.275 3.588 -0.5474 1.4714 1.2324 41444TIP3 OH280905 4.646 8.871 2.689 0.4113 -0.3313 0.3765 41444TIP3 H180906 4.734 8.858 2.725 1.0882 0.2267 -1.0126 41444TIP3 H280907 4.652 8.839 2.599 -0.5086 0.6839 -0.0727 41445TIP3 OH280908 7.772 2.601 11.881 0.0960 -0.2681 -0.2684 41445TIP3 H180909 7.726 2.561 11.954 1.2709 -0.7482 0.2360 41445TIP3 H280910 7.722 2.680 11.861 -1.5795 -1.3499 -0.5009 41446TIP3 OH280911 6.582 3.503 1.120 -0.0145 -0.1613 0.1379 41446TIP3 H180912 6.487 3.513 1.124 -0.3081 -1.9711 -1.0726 41446TIP3 H280913 6.612 3.524 1.208 -1.5113 0.6618 0.4849 41447TIP3 OH280914 10.446 4.154 3.241 0.8066 -0.2670 -0.1325 41447TIP3 H180915 10.446 4.233 3.187 -3.3623 -0.2081 -0.4246 41447TIP3 H280916 10.413 4.183 3.326 -2.0206 -1.7014 -0.6061 41448TIP3 OH280917 11.539 0.320 12.325 0.5842 -0.3467 0.3865 41448TIP3 H180918 11.512 0.231 12.346 -1.6674 0.2284 0.1383 41448TIP3 H280919 11.476 0.376 12.370 1.3920 1.1060 -0.2037 41449TIP3 OH280920 2.992 9.319 1.268 -0.2598 -0.1536 0.1978 41449TIP3 H180921 3.040 9.273 1.337 -0.8876 -0.3688 0.4977 41449TIP3 H280922 2.905 9.334 1.305 0.0179 1.5679 0.2384 41450TIP3 OH280923 8.710 1.528 4.288 -0.4516 0.4463 0.2642 41450TIP3 H180924 8.766 1.467 4.337 -1.3639 -2.4616 -2.0090 41450TIP3 H280925 8.769 1.598 4.261 1.3965 -0.9135 0.5696 41451TIP3 OH280926 3.174 5.120 1.139 -0.1571 1.0461 0.1947 41451TIP3 H180927 3.249 5.127 1.197 0.0174 0.4719 0.0499 41451TIP3 H280928 3.108 5.178 1.176 -0.7984 -0.7923 2.1536 41452TIP3 OH280929 1.201 11.015 2.181 -1.0752 -0.4083 -0.5972 41452TIP3 H180930 1.112 10.982 2.173 -0.5974 -2.0053 0.2170 41452TIP3 H280931 1.248 10.946 2.228 -0.0009 1.4524 1.2352 41453TIP3 OH280932 4.044 4.568 4.442 -0.3057 0.3172 -0.3278 41453TIP3 H180933 4.072 4.653 4.475 -3.5373 1.6589 -0.6567 41453TIP3 H280934 4.044 4.578 4.346 0.2632 -0.4106 -0.4101 41454TIP3 OH280935 0.991 4.266 2.775 -0.3065 -0.0986 -0.1972 41454TIP3 H180936 0.949 4.211 2.841 -0.9840 0.9770 0.3077 41454TIP3 H280937 1.059 4.314 2.823 -1.1410 1.0706 -0.1326 41455TIP3 OH280938 6.456 8.503 1.836 -0.5106 0.6668 -0.7327 41455TIP3 H180939 6.389 8.461 1.781 -1.5023 0.4550 0.5957 41455TIP3 H280940 6.478 8.583 1.790 -0.1878 -0.2330 -2.2158 41456TIP3 OH280941 6.626 8.004 3.676 -0.0157 -0.5185 0.0315 41456TIP3 H180942 6.606 7.916 3.645 -2.0532 -0.1439 0.1381 41456TIP3 H280943 6.687 7.990 3.749 -0.1318 -1.8199 -0.0922 41457TIP3 OH280944 8.118 9.585 3.204 0.3001 -0.4310 -0.4811 41457TIP3 H180945 8.023 9.574 3.201 0.3786 -0.9201 -2.6303 41457TIP3 H280946 8.130 9.676 3.233 -0.7829 -0.5196 0.3367 41458TIP3 OH280947 11.114 6.722 12.361 -0.0023 0.1423 0.0837 41458TIP3 H180948 11.141 6.632 12.344 2.3869 1.0897 -1.7191 41458TIP3 H280949 11.045 6.739 12.297 -2.1245 -1.0173 1.9376 41459TIP3 OH280950 6.953 2.487 5.274 0.3780 -0.4734 0.8233 41459TIP3 H180951 6.884 2.553 5.263 -0.8115 -2.0166 -2.5532 41459TIP3 H280952 7.033 2.538 5.287 -0.9312 1.4825 1.7312 41460TIP3 OH280953 4.653 0.791 12.761 -0.5578 0.2181 0.3834 41460TIP3 H180954 4.587 0.839 12.711 -0.1051 0.0394 -0.4095 41460TIP3 H280955 4.653 0.703 12.723 -1.8982 -0.6678 2.3186 41461TIP3 OH280956 7.360 2.082 9.285 0.0783 -0.0749 1.1927 41461TIP3 H180957 7.450 2.049 9.276 0.0785 -0.0277 1.0144 41461TIP3 H280958 7.321 2.068 9.199 -1.1209 -3.1658 2.0840 41462TIP3 OH280959 7.144 8.755 1.386 -0.4222 0.2449 0.1858 41462TIP3 H180960 7.203 8.681 1.376 -0.2386 0.6722 -2.5228 41462TIP3 H280961 7.114 8.775 1.298 -2.5276 1.7707 1.1329 41463TIP3 OH280962 6.467 4.920 1.950 -0.1168 -0.1999 -0.2428 41463TIP3 H180963 6.520 4.972 1.889 -0.3209 -0.5384 -0.7140 41463TIP3 H280964 6.528 4.856 1.986 0.3596 0.9029 1.0223 41464TIP3 OH280965 8.694 9.731 9.419 0.4905 0.1663 -0.3112 41464TIP3 H180966 8.707 9.648 9.464 -0.5787 -0.4824 -1.1711 41464TIP3 H280967 8.772 9.782 9.441 1.5819 -1.3684 -0.4600 41465TIP3 OH280968 0.860 2.327 1.871 0.1652 -0.7152 0.6058 41465TIP3 H180969 0.854 2.267 1.797 -2.0283 -0.9472 0.8956 41465TIP3 H280970 0.784 2.306 1.925 0.5845 0.8177 1.8739 41466TIP3 OH280971 9.166 11.033 1.164 0.7044 -0.1421 0.1215 41466TIP3 H180972 9.215 11.064 1.239 -0.8399 -0.4715 1.3175 41466TIP3 H280973 9.171 10.937 1.170 -0.9195 -0.2009 0.8676 41467TIP3 OH280974 6.052 7.297 1.707 0.5908 0.1914 -0.2176 41467TIP3 H180975 5.993 7.222 1.713 1.2871 -0.4331 -0.8818 41467TIP3 H280976 6.020 7.358 1.773 0.0229 -0.7017 0.3604 41468TIP3 OH280977 6.088 0.037 4.504 0.3939 -0.1767 -0.4561 41468TIP3 H180978 6.112 0.129 4.494 0.0054 -0.2455 -2.4403 41468TIP3 H280979 6.157 -0.001 4.559 0.8610 1.1574 -0.0968 41469TIP3 OH280980 7.581 0.749 10.889 -0.0500 -0.0693 -0.2693 41469TIP3 H180981 7.597 0.658 10.864 -0.3243 -0.3592 0.5602 41469TIP3 H280982 7.656 0.774 10.942 -1.2120 -0.7355 1.8183 41470TIP3 OH280983 10.554 10.649 3.181 -0.0423 0.5744 -0.6905 41470TIP3 H180984 10.496 10.576 3.203 1.6945 -0.8970 -0.7503 41470TIP3 H280985 10.584 10.682 3.266 1.8102 -1.0577 -0.6423 41471TIP3 OH280986 6.643 10.814 0.870 0.1671 -0.4957 0.6389 41471TIP3 H180987 6.556 10.854 0.869 1.1304 1.7995 1.2131 41471TIP3 H280988 6.688 10.858 0.943 2.2129 -0.6712 -0.4494 41472TIP3 OH280989 6.963 5.963 1.206 1.0049 -0.4751 0.1710 41472TIP3 H180990 6.964 5.888 1.146 -0.3772 0.0658 -0.5653 41472TIP3 H280991 7.053 5.970 1.237 1.6433 -1.1158 -1.4269 41473TIP3 OH280992 9.407 4.489 3.060 0.3620 0.1143 0.1288 41473TIP3 H180993 9.404 4.418 2.997 -1.4296 -0.1216 0.4194 41473TIP3 H280994 9.478 4.465 3.120 1.0275 -0.4500 -0.8586 41474TIP3 OH280995 5.893 7.673 0.221 0.6131 -0.4422 0.1136 41474TIP3 H180996 5.815 7.628 0.253 0.6464 0.1335 1.0179 41474TIP3 H280997 5.888 7.664 0.126 -0.9561 0.2344 0.1088 41475TIP3 OH280998 1.160 9.688 0.515 0.4765 -0.3675 0.1400 41475TIP3 H180999 1.092 9.691 0.448 0.2880 1.7439 0.3751 41475TIP3 H281000 1.151 9.600 0.554 -1.2532 -0.6025 -0.6892 41476TIP3 OH281001 8.940 7.769 0.413 -0.1081 0.3228 0.2167 41476TIP3 H181002 8.928 7.698 0.351 0.5030 2.1989 -2.1810 41476TIP3 H281003 9.034 7.785 0.414 -0.4294 3.0036 -1.6890 41477TIP3 OH281004 2.964 5.878 2.882 -0.5898 -0.4291 0.0595 41477TIP3 H181005 2.937 5.937 2.952 0.6390 -0.1141 0.2997 41477TIP3 H281006 2.897 5.887 2.815 0.1586 2.1674 -0.4374 41478TIP3 OH281007 5.597 6.200 5.319 0.0002 -0.2715 0.4803 41478TIP3 H181008 5.573 6.271 5.379 0.6452 0.2908 0.0798 41478TIP3 H281009 5.513 6.163 5.291 -0.3193 -1.5417 2.8619 41479TIP3 OH281010 2.070 5.056 0.263 -0.3198 0.4076 0.3903 41479TIP3 H181011 2.160 5.043 0.295 -0.9083 -0.0034 1.9599 41479TIP3 H281012 2.027 4.972 0.276 -1.0706 0.7362 0.0925 41480TIP3 OH281013 4.742 7.212 13.064 -0.3220 0.4686 -0.2060 41480TIP3 H181014 4.724 7.292 13.016 -1.6799 0.7444 0.7075 41480TIP3 H281015 4.702 7.143 13.012 -1.1635 0.6792 0.1448 41481TIP3 OH281016 7.922 9.996 3.939 -0.2100 -0.0832 0.7758 41481TIP3 H181017 7.845 9.951 3.905 0.2244 -0.1568 -0.1521 41481TIP3 H281018 7.892 10.085 3.957 -0.7031 -0.3284 1.1876 41482TIP3 OH281019 4.270 4.150 3.529 -0.5094 0.2201 0.1596 41482TIP3 H181020 4.293 4.242 3.547 0.2293 0.4309 -1.6267 41482TIP3 H281021 4.310 4.132 3.444 0.1466 -2.0592 0.8838 41483TIP3 OH281022 -0.029 7.581 0.355 -0.3799 -0.2886 -0.4903 41483TIP3 H181023 0.050 7.629 0.329 -1.4072 2.7924 1.5275 41483TIP3 H281024 -0.004 7.533 0.434 -0.3364 0.0853 -0.2775 41484TIP3 OH281025 2.144 6.162 3.967 0.4796 0.0556 -0.1212 41484TIP3 H181026 2.117 6.077 3.932 1.4691 -1.4531 2.5212 41484TIP3 H281027 2.233 6.148 3.999 1.3753 2.6387 -1.1881 41485TIP3 OH281028 3.487 10.239 0.025 0.0614 0.1388 0.7120 41485TIP3 H181029 3.420 10.307 0.022 0.6083 0.6608 -1.7405 41485TIP3 H281030 3.564 10.279 -0.016 0.9306 -1.4162 0.7461 41486TIP3 OH281031 6.622 2.882 0.363 -0.3111 -0.1929 -1.0201 41486TIP3 H181032 6.617 2.933 0.282 -0.7062 -0.3259 -1.0798 41486TIP3 H281033 6.644 2.946 0.431 -0.3517 -0.0200 -1.1701 41487TIP3 OH281034 10.347 10.737 3.925 0.5599 -0.2158 -0.1072 41487TIP3 H181035 10.304 10.668 3.975 2.4218 -1.1157 0.3688 41487TIP3 H281036 10.316 10.819 3.965 -1.3156 -0.7622 -0.3658 41488TIP3 OH281037 2.690 5.248 0.444 0.7054 -0.0141 0.1238 41488TIP3 H181038 2.615 5.298 0.412 1.8408 0.1945 -2.5705 41488TIP3 H281039 2.724 5.204 0.366 1.7984 -2.2581 1.7692 41489TIP3 OH281040 7.839 6.373 2.825 -0.3391 -0.6821 0.2672 41489TIP3 H181041 7.754 6.328 2.827 -1.9274 2.0195 -1.0658 41489TIP3 H281042 7.830 6.443 2.889 1.0427 -0.5496 0.3338 41490TIP3 OH281043 5.637 8.276 2.583 -0.3276 -0.0955 -0.2246 41490TIP3 H181044 5.664 8.189 2.615 -0.2782 0.3164 0.9044 41490TIP3 H281045 5.716 8.313 2.544 -0.8568 -1.3903 -2.7382 41491TIP3 OH281046 0.813 3.396 3.057 0.2481 -0.0684 -0.9201 41491TIP3 H181047 0.764 3.461 3.006 0.5926 0.5489 -0.4767 41491TIP3 H281048 0.891 3.443 3.087 -0.2936 -0.1842 0.7796 41492TIP3 OH281049 6.442 2.374 2.872 -0.4753 0.1986 0.6410 41492TIP3 H181050 6.466 2.445 2.932 1.8473 -0.4447 0.5454 41492TIP3 H281051 6.473 2.294 2.915 -0.1560 -0.4350 -0.7154 41493TIP3 OH281052 5.399 5.641 4.568 0.4507 0.8840 0.6494 41493TIP3 H181053 5.412 5.661 4.661 2.6087 -0.1511 0.6475 41493TIP3 H281054 5.394 5.546 4.565 -1.9823 0.9852 -0.1004 41494TIP3 OH281055 11.012 4.615 2.150 -0.0909 -0.5915 -0.6859 41494TIP3 H181056 11.053 4.649 2.071 -1.1348 -0.0087 -0.9966 41494TIP3 H281057 10.969 4.691 2.190 -1.6376 -1.3221 -0.8721 41495TIP3 OH281058 4.059 2.189 3.169 0.3151 -0.1833 0.4376 41495TIP3 H181059 4.110 2.174 3.090 -0.5154 1.4935 -0.4864 41495TIP3 H281060 4.091 2.273 3.203 0.1746 -0.5304 1.4869 41496TIP3 OH281061 10.484 6.850 2.773 -0.7939 0.2089 0.1969 41496TIP3 H181062 10.535 6.930 2.783 -1.5092 1.1671 -2.7874 41496TIP3 H281063 10.395 6.880 2.756 -1.0874 -1.2048 -0.9546 41497TIP3 OH281064 6.992 10.541 4.107 0.5243 0.2002 0.6110 41497TIP3 H181065 6.982 10.500 4.022 -0.2110 1.3951 0.1013 41497TIP3 H281066 6.970 10.472 4.170 1.9809 -0.9662 -0.0989 41498TIP3 OH281067 4.882 4.138 4.098 0.2074 -0.3129 0.3110 41498TIP3 H181068 4.952 4.096 4.048 -0.4650 1.0942 -1.9613 41498TIP3 H281069 4.917 4.145 4.187 2.7078 -0.2461 -0.6028 41499TIP3 OH281070 7.056 4.130 0.486 -0.4908 -0.2556 -0.3936 41499TIP3 H181071 6.968 4.165 0.500 -0.3303 -0.0196 0.0266 41499TIP3 H281072 7.051 4.087 0.400 -0.3576 1.9513 -1.5999 41500TIP3 OH281073 8.424 1.857 2.069 0.0506 0.0460 -0.1251 41500TIP3 H181074 8.454 1.841 1.980 -1.5686 -0.6505 -0.5672 41500TIP3 H281075 8.418 1.771 2.109 1.1651 0.3754 0.8354 41501TIP3 OH281076 10.533 5.318 4.195 0.2334 -0.0367 0.3674 41501TIP3 H181077 10.628 5.328 4.191 0.1469 0.4779 -0.6721 41501TIP3 H281078 10.502 5.400 4.232 0.2372 -0.5293 1.5038 41502TIP3 OH281079 8.423 0.838 3.336 0.0787 0.7563 -0.1721 41502TIP3 H181080 8.389 0.883 3.258 -1.0722 -0.6925 -0.5610 41502TIP3 H281081 8.490 0.779 3.302 -0.1105 0.4460 -0.0078 41503TIP3 OH281082 2.634 6.585 4.762 -0.3691 0.4607 0.1965 41503TIP3 H181083 2.647 6.545 4.848 -1.1912 -0.2285 0.0079 41503TIP3 H281084 2.609 6.675 4.781 1.5376 0.9466 0.6269 41504TIP3 OH281085 7.410 8.317 0.869 0.6556 -0.0233 0.3348 41504TIP3 H181086 7.422 8.382 0.800 1.1596 -1.0598 -0.5997 41504TIP3 H281087 7.375 8.366 0.943 -1.4539 0.8851 -1.1515 41505TIP3 OH281088 3.370 9.718 2.451 -0.4367 0.5186 0.4275 41505TIP3 H181089 3.341 9.718 2.360 -0.5668 -0.7653 0.4527 41505TIP3 H281090 3.440 9.653 2.454 -1.0840 -0.1748 1.4251 41506TIP3 OH281091 0.407 5.393 2.658 -0.4697 0.1205 0.2057 41506TIP3 H181092 0.415 5.313 2.711 -0.7382 0.7046 1.1545 41506TIP3 H281093 0.321 5.386 2.617 -1.1804 0.6485 1.5504 41507TIP3 OH281094 7.190 10.001 4.383 -0.3688 0.2158 -0.6512 41507TIP3 H181095 7.181 9.962 4.470 -1.0398 -0.5298 -1.0464 41507TIP3 H281096 7.185 10.095 4.399 -0.1088 0.1010 0.1610 41508TIP3 OH281097 4.980 3.481 0.541 -0.3759 -0.0627 -0.4860 41508TIP3 H181098 4.920 3.536 0.592 -0.6914 0.5836 -1.5145 41508TIP3 H281099 4.924 3.437 0.478 0.2973 1.2258 -2.0564 41509TIP3 OH281100 6.886 8.082 0.280 0.1056 -0.7594 -0.2996 41509TIP3 H181101 6.848 8.092 0.192 1.6402 -0.7548 -0.9868 41509TIP3 H281102 6.925 8.167 0.299 0.2425 -0.9247 0.1660 41510TIP3 OH281103 6.386 1.022 12.261 0.5103 0.2722 -0.0003 41510TIP3 H181104 6.413 0.993 12.348 -1.7467 0.6515 0.9037 41510TIP3 H281105 6.298 0.985 12.251 -0.1769 2.1228 -1.1622 41511TIP3 OH281106 1.573 9.472 3.665 -0.5635 -0.1303 -0.1025 41511TIP3 H181107 1.486 9.451 3.631 -0.7233 1.4896 -0.7878 41511TIP3 H281108 1.593 9.559 3.630 2.5734 -1.5709 -2.4037 41512TIP3 OH281109 0.874 9.836 2.185 -0.4185 0.3727 0.2855 41512TIP3 H181110 0.811 9.829 2.114 0.7035 1.5285 -0.8646 41512TIP3 H281111 0.924 9.754 2.181 -0.1975 0.5357 -0.4407 41513TIP3 OH281112 2.009 1.893 3.807 -0.2883 -0.8181 -0.2735 41513TIP3 H181113 2.052 1.975 3.829 -1.5516 0.0254 -0.8540 41513TIP3 H281114 2.038 1.832 3.874 -0.2121 0.4008 0.8391 41514TIP3 OH281115 9.642 8.791 4.666 -0.1312 -0.3221 -0.0639 41514TIP3 H181116 9.606 8.729 4.602 -0.9138 0.7947 -0.7534 41514TIP3 H281117 9.686 8.737 4.731 1.4087 -1.4772 -1.9787 41515TIP3 OH281118 0.992 9.544 4.114 0.0666 -0.0951 -0.4980 41515TIP3 H181119 0.929 9.473 4.123 0.3532 -0.2197 0.8484 41515TIP3 H281120 0.941 9.619 4.084 -0.2630 -0.8114 -1.8087 41516TIP3 OH281121 9.800 5.864 3.729 -0.1324 -0.2076 0.7674 41516TIP3 H181122 9.734 5.928 3.702 0.1233 -0.6304 -0.9152 41516TIP3 H281123 9.790 5.859 3.824 -1.3905 0.9684 0.7260 41517TIP3 OH281124 3.254 0.408 3.017 0.2761 0.2737 0.3444 41517TIP3 H181125 3.195 0.380 2.947 0.7629 1.4346 -0.5754 41517TIP3 H281126 3.342 0.387 2.985 0.4767 0.4024 0.8021 41518TIP3 OH281127 9.555 7.221 1.513 -0.0019 0.3586 0.3929 41518TIP3 H181128 9.480 7.279 1.500 -0.0153 0.6439 1.6196 41518TIP3 H281129 9.576 7.229 1.606 -0.4904 -2.2261 0.8073 41519TIP3 OH281130 0.284 8.018 13.082 -0.5146 0.2629 0.1240 41519TIP3 H181131 0.375 8.046 13.091 -1.2869 2.8733 0.6570 41519TIP3 H281132 0.253 8.062 13.003 -0.7058 -2.6380 -1.5763 41520TIP3 OH281133 0.537 9.470 3.099 -0.0473 -0.4753 -0.4171 41520TIP3 H181134 0.483 9.474 3.178 0.2669 -0.3916 -0.2041 41520TIP3 H281135 0.475 9.455 3.028 -0.2357 -1.5991 -0.0315 41521TIP3 OH281136 8.843 4.785 5.541 -0.1232 0.9270 0.1738 41521TIP3 H181137 8.837 4.706 5.487 0.5010 0.9132 0.1152 41521TIP3 H281138 8.753 4.819 5.544 -0.2321 0.7317 -0.5700 41522TIP3 OH281139 5.627 1.035 4.126 -0.1204 -0.1543 0.2914 41522TIP3 H181140 5.613 1.025 4.220 2.1328 -1.1026 0.6048 41522TIP3 H281141 5.623 0.945 4.092 -0.8261 0.1730 -0.5176 41523TIP3 OH281142 4.559 8.611 1.965 -0.0892 -0.4398 -0.0039 41523TIP3 H181143 4.565 8.649 2.052 2.2242 -1.2471 0.2409 41523TIP3 H281144 4.481 8.556 1.968 -0.5250 0.2139 1.2647 41524TIP3 OH281145 10.799 8.327 2.476 0.0650 0.0202 0.2691 41524TIP3 H181146 10.800 8.420 2.454 0.3867 -0.3188 -1.3015 41524TIP3 H281147 10.889 8.307 2.501 0.4244 -0.1936 -1.0730 41525TIP3 OH281148 8.200 7.198 0.469 -0.3889 -0.5495 -0.1678 41525TIP3 H181149 8.152 7.192 0.386 1.5679 -0.1621 -1.3941 41525TIP3 H281150 8.158 7.270 0.516 -2.4484 -1.6912 -0.1556 41526TIP3 OH281151 11.324 9.302 1.939 0.5176 0.9171 0.3061 41526TIP3 H181152 11.405 9.295 1.989 0.5437 0.4962 0.2102 41526TIP3 H281153 11.346 9.271 1.852 0.8477 3.0390 -0.4212 41527TIP3 OH281154 3.661 4.523 1.100 -0.1300 0.9139 0.3638 41527TIP3 H181155 3.728 4.573 1.148 -0.1649 0.2657 1.0983 41527TIP3 H281156 3.660 4.437 1.142 0.4207 0.0329 -1.3349 41528TIP3 OH281157 7.018 4.674 4.710 0.4399 0.3430 0.1061 41528TIP3 H181158 7.043 4.738 4.644 -1.7240 2.7197 1.3949 41528TIP3 H281159 6.922 4.671 4.706 0.3507 -0.9759 1.7468 41529TIP3 OH281160 0.501 5.825 11.756 0.2728 0.3141 -0.4863 41529TIP3 H181161 0.455 5.907 11.776 0.4629 -0.0239 1.6174 41529TIP3 H281162 0.444 5.757 11.792 1.2861 -0.2839 0.0186 41530TIP3 OH281163 7.659 9.752 1.183 0.3308 0.2080 0.8280 41530TIP3 H181164 7.755 9.745 1.191 0.6471 -2.4619 -2.7775 41530TIP3 H281165 7.646 9.814 1.111 -0.2830 -2.7211 -1.7653 41531TIP3 OH281166 5.648 0.777 4.007 -0.3578 0.1078 0.1788 41531TIP3 H181167 5.660 0.707 4.072 -1.3627 -0.2688 -0.0153 41531TIP3 H281168 5.586 0.740 3.944 -0.4351 0.9610 -0.2602 41532TIP3 OH281169 9.707 0.351 4.506 0.1524 0.0740 0.0617 41532TIP3 H181170 9.674 0.262 4.506 1.0128 -0.2621 1.4392 41532TIP3 H281171 9.727 0.370 4.597 -0.2568 1.7806 -0.1634 41533TIP3 OH281172 2.191 1.501 1.079 -0.4082 -0.4827 0.2425 41533TIP3 H181173 2.159 1.476 1.165 -2.5234 -1.2345 -0.6891 41533TIP3 H281174 2.246 1.577 1.095 0.8010 -1.7307 2.4378 41534TIP3 OH281175 8.654 3.589 4.717 -0.4523 -0.3024 -0.2805 41534TIP3 H181176 8.569 3.581 4.675 0.0246 -1.4755 -1.0666 41534TIP3 H281177 8.703 3.650 4.661 -0.4151 -0.4660 -0.4255 41535TIP3 OH281178 10.069 10.201 13.523 -0.0961 0.2874 -0.3693 41535TIP3 H181179 10.129 10.270 13.497 -1.5953 1.8117 0.0528 41535TIP3 H281180 10.067 10.204 13.618 1.6001 -1.9814 -0.1611 41536TIP3 OH281181 4.286 8.904 0.612 0.2715 -0.0528 -0.4637 41536TIP3 H181182 4.273 8.814 0.584 -0.7168 -0.4291 1.1117 41536TIP3 H281183 4.287 8.954 0.530 -1.6644 -1.1785 -1.2427 41537TIP3 OH281184 4.025 3.773 2.230 -0.2384 -0.3265 -0.1870 41537TIP3 H181185 3.965 3.709 2.268 0.3785 -0.6571 0.2361 41537TIP3 H281186 3.999 3.779 2.138 1.0906 -2.8206 -0.7844 41538TIP3 OH281187 8.090 6.822 2.320 0.1393 -0.4083 -0.1065 41538TIP3 H181188 8.035 6.814 2.398 0.6429 -0.0071 0.2865 41538TIP3 H281189 8.091 6.734 2.283 0.7675 -0.8512 0.9258 41539TIP3 OH281190 6.410 7.762 3.804 -0.0769 -0.5424 0.0899 41539TIP3 H181191 6.499 7.744 3.836 -1.0008 -0.6365 2.9177 41539TIP3 H281192 6.421 7.776 3.710 3.0552 0.3097 0.4466 41540TIP3 OH281193 3.806 10.633 4.183 0.3616 -0.5323 0.6720 41540TIP3 H181194 3.859 10.596 4.254 0.8772 -0.8748 0.1161 41540TIP3 H281195 3.733 10.676 4.228 1.1375 0.0095 1.4518 41541TIP3 OH281196 0.027 3.931 3.553 0.0438 0.7532 -0.0058 41541TIP3 H181197 -0.005 4.017 3.526 0.3677 0.8536 -0.0729 41541TIP3 H281198 0.116 3.947 3.585 1.1707 0.0278 -2.5648 41542TIP3 OH281199 10.116 7.936 4.702 0.5596 -0.0201 0.0708 41542TIP3 H181200 10.043 7.999 4.704 0.8259 0.3253 -0.6617 41542TIP3 H281201 10.192 7.986 4.733 0.9682 0.3068 -1.3922 41543TIP3 OH281202 9.061 3.991 10.603 0.6033 0.3483 0.2323 41543TIP3 H181203 9.008 4.050 10.657 -0.6291 -1.3302 0.9365 41543TIP3 H281204 9.105 3.934 10.666 -0.9269 -1.7041 -0.4639 41544TIP3 OH281205 5.063 3.861 2.123 0.1490 -0.3055 -0.3718 41544TIP3 H181206 5.129 3.920 2.086 -0.1347 -0.2138 -0.7373 41544TIP3 H281207 4.979 3.898 2.095 -0.0215 -1.1436 -1.0198 41545TIP3 OH281208 3.564 1.701 0.655 -0.5133 -0.2835 0.4663 41545TIP3 H181209 3.657 1.713 0.633 -0.8481 1.9080 0.0085 41545TIP3 H281210 3.562 1.618 0.703 1.9567 0.3846 1.9520 41546TIP3 OH281211 10.113 4.751 2.167 -0.5901 -0.3563 -0.7329 41546TIP3 H181212 10.181 4.734 2.101 1.7266 0.5755 1.2459 41546TIP3 H281213 10.053 4.677 2.160 1.6141 -2.1910 -1.4571 41547TIP3 OH281214 5.503 6.233 3.375 -0.2531 -0.4085 -0.1094 41547TIP3 H181215 5.447 6.311 3.371 0.0994 0.0629 2.5568 41547TIP3 H281216 5.590 6.268 3.391 -0.2246 -1.3280 1.9780 41548TIP3 OH281217 10.583 11.038 1.677 0.2251 -0.5450 0.0451 41548TIP3 H181218 10.547 11.058 1.763 0.0149 -1.3570 0.1564 41548TIP3 H281219 10.646 11.108 1.659 -1.8111 1.2828 -0.4026 41549TIP3 OH281220 6.977 2.647 3.135 -0.4115 0.3551 0.8099 41549TIP3 H181221 7.070 2.627 3.119 -0.3820 0.8604 0.3109 41549TIP3 H281222 6.954 2.708 3.065 -1.2022 0.0004 0.7523 41550TIP3 OH281223 1.509 8.825 0.325 0.4608 0.3854 0.0956 41550TIP3 H181224 1.533 8.837 0.417 0.8376 -1.1576 0.2266 41550TIP3 H281225 1.535 8.735 0.305 -0.3008 0.4482 -1.3093 41551TIP3 OH281226 8.638 2.696 10.805 0.0335 -0.5335 0.8882 41551TIP3 H181227 8.673 2.618 10.849 -1.0224 -1.5714 -0.0378 41551TIP3 H281228 8.546 2.676 10.791 0.2715 -0.2064 -1.6436 41552TIP3 OH281229 4.846 8.712 4.373 -0.0162 -0.0863 -0.4208 41552TIP3 H181230 4.820 8.645 4.436 2.1385 1.1507 1.9748 41552TIP3 H281231 4.801 8.792 4.404 1.1278 0.5539 -0.3632 41553TIP3 OH281232 3.499 2.253 2.935 -0.5165 0.1871 -0.5921 41553TIP3 H181233 3.508 2.312 3.010 -0.3151 -1.5555 0.8354 41553TIP3 H281234 3.482 2.167 2.975 -2.0066 -0.5247 -2.5958 41554TIP3 OH281235 6.569 7.810 1.076 0.0095 -0.2520 -0.1245 41554TIP3 H181236 6.568 7.719 1.104 0.0886 0.2864 1.7473 41554TIP3 H281237 6.662 7.830 1.063 0.2179 0.1317 1.6261 41555TIP3 OH281238 10.652 4.577 0.633 0.2521 -0.0616 0.0751 41555TIP3 H181239 10.593 4.601 0.704 0.2230 -2.3426 0.9188 41555TIP3 H281240 10.636 4.484 0.619 0.9901 0.0909 -2.2634 41556TIP3 OH281241 4.397 4.188 4.391 0.5527 0.2010 0.1593 41556TIP3 H181242 4.427 4.100 4.417 -1.2556 -0.4459 0.1880 41556TIP3 H281243 4.342 4.172 4.314 -0.8534 1.1345 0.9337 41557TIP3 OH281244 8.594 3.386 3.321 0.0707 -0.4131 0.7341 41557TIP3 H181245 8.647 3.376 3.242 0.2581 -1.0472 0.9313 41557TIP3 H281246 8.605 3.477 3.346 2.0503 -0.7884 1.4280 41558TIP3 OH281247 10.336 10.948 2.214 0.2448 -0.4924 -0.4346 41558TIP3 H181248 10.302 10.875 2.162 0.5630 0.2686 -1.7633 41558TIP3 H281249 10.427 10.925 2.232 1.0188 0.4729 -2.7075 41559TIP3 OH281250 8.866 9.251 3.638 -0.2173 0.0725 0.4589 41559TIP3 H181251 8.944 9.281 3.683 0.0189 -1.6054 1.2644 41559TIP3 H281252 8.794 9.267 3.700 -0.0721 -1.0372 0.9504 41560TIP3 OH281253 3.350 1.942 3.823 0.1286 0.3941 -0.1881 41560TIP3 H181254 3.267 1.953 3.868 2.4625 0.5229 4.8423 41560TIP3 H281255 3.361 1.848 3.813 0.8570 0.0438 2.8832 41561TIP3 OH281256 9.117 4.927 1.376 0.5289 1.0161 -0.1975 41561TIP3 H181257 9.048 4.866 1.401 0.6516 0.8608 -0.2289 41561TIP3 H281258 9.131 4.981 1.453 0.1023 1.3076 -0.3216 41562TIP3 OH281259 2.384 3.556 1.861 -0.0625 -0.3975 0.1313 41562TIP3 H181260 2.301 3.512 1.841 -0.7088 1.8050 -2.6921 41562TIP3 H281261 2.358 3.635 1.909 0.8008 -1.3952 2.3660 41563TIP3 OH281262 10.129 1.980 1.092 0.1115 -0.1663 0.1236 41563TIP3 H181263 10.123 1.887 1.111 -0.4558 -0.1076 0.2560 41563TIP3 H281264 10.160 2.019 1.173 -1.4641 -0.0223 0.6890 41564TIP3 OH281265 9.833 3.828 4.461 0.0559 0.1036 -0.1711 41564TIP3 H181266 9.788 3.751 4.427 -0.6158 -0.0032 0.9020 41564TIP3 H281267 9.773 3.900 4.444 1.4746 0.7797 -2.8989 41565TIP3 OH281268 7.871 9.844 1.830 -0.1216 0.3524 0.1581 41565TIP3 H181269 7.864 9.845 1.926 -0.6586 0.0005 0.1284 41565TIP3 H281270 7.805 9.781 1.802 0.5692 -0.1488 -0.4024 41566TIP3 OH281271 6.523 1.659 4.600 -0.5955 -0.0756 0.1995 41566TIP3 H181272 6.527 1.618 4.687 2.1122 2.7928 1.6522 41566TIP3 H281273 6.434 1.640 4.569 -1.4091 -1.9614 3.1848 41567TIP3 OH281274 7.450 10.096 3.264 0.1987 -0.4677 0.3945 41567TIP3 H181275 7.538 10.059 3.263 1.1495 1.6507 -0.0363 41567TIP3 H281276 7.452 10.163 3.333 -0.3989 0.9891 -0.9234 41568TIP3 OH281277 2.391 0.460 9.860 -0.3995 0.2218 -0.2377 41568TIP3 H181278 2.402 0.519 9.934 -1.6096 -1.0920 1.0377 41568TIP3 H281279 2.402 0.517 9.783 -0.8022 1.9545 0.9210 41569TIP3 OH281280 0.035 10.284 2.625 -0.1035 0.0573 0.3202 41569TIP3 H181281 0.091 10.211 2.653 -1.3410 0.2149 3.7280 41569TIP3 H281282 -0.051 10.262 2.659 -1.1059 1.9635 -0.8078 41570TIP3 OH281283 8.625 7.955 1.668 -0.4227 0.8049 -0.0715 41570TIP3 H181284 8.622 8.051 1.668 1.9060 0.9343 0.3572 41570TIP3 H281285 8.716 7.934 1.650 -0.8080 -1.3557 0.2411 41571TIP3 OH281286 8.353 3.345 0.405 -0.3059 -0.4265 0.0354 41571TIP3 H181287 8.295 3.288 0.455 -1.5774 -0.5850 -1.5756 41571TIP3 H281288 8.427 3.289 0.380 0.8984 -0.1013 2.5131 41572TIP3 OH281289 7.040 11.228 3.548 0.1023 -0.2339 -0.3006 41572TIP3 H181290 7.041 11.271 3.633 0.5349 0.4629 -0.6440 41572TIP3 H281291 6.955 11.184 3.544 0.0216 -0.1557 0.4262 41573TIP3 OH281292 9.840 5.546 1.788 0.5705 0.3132 -0.2611 41573TIP3 H181293 9.832 5.455 1.759 0.2771 0.6013 -1.1134 41573TIP3 H281294 9.752 5.581 1.781 0.6218 0.5818 0.3732 41574TIP3 OH281295 5.419 0.635 3.954 -0.4910 0.5286 -0.4974 41574TIP3 H181296 5.445 0.558 3.903 -1.4997 1.1024 -1.9604 41574TIP3 H281297 5.340 0.608 4.000 -0.0262 0.2561 0.1544 41575TIP3 OH281298 9.425 9.256 4.400 -0.2067 -0.1190 0.4347 41575TIP3 H181299 9.385 9.330 4.355 1.1846 1.1450 1.2238 41575TIP3 H281300 9.398 9.266 4.491 2.9227 1.5895 1.2897 41576TIP3 OH281301 11.503 4.109 4.013 -0.3261 0.2631 0.0706 41576TIP3 H181302 11.563 4.181 4.032 -1.9689 1.4605 0.9720 41576TIP3 H281303 11.475 4.078 4.099 -3.3160 1.7913 -0.2384 41577TIP3 OH281304 3.861 10.541 3.943 0.3277 0.2331 -0.3980 41577TIP3 H181305 3.859 10.565 4.035 -1.2451 -0.4332 -0.2265 41577TIP3 H281306 3.848 10.624 3.896 -2.7275 0.1258 0.1143 41578TIP3 OH281307 6.277 2.206 3.956 0.1039 -0.0107 0.1805 41578TIP3 H181308 6.297 2.185 3.865 -1.6204 2.4765 -0.9104 41578TIP3 H281309 6.197 2.158 3.975 0.2647 -0.2496 0.2497 41579TIP3 OH281310 5.607 7.154 5.300 -0.5359 0.3827 0.1279 41579TIP3 H181311 5.635 7.103 5.224 1.4379 -1.3793 1.8829 41579TIP3 H281312 5.520 7.185 5.278 -0.0360 -0.0306 -2.8314 41580TIP3 OH281313 5.649 5.945 4.186 -0.0236 0.1324 0.0919 41580TIP3 H181314 5.606 5.865 4.215 0.6221 -0.2272 0.0639 41580TIP3 H281315 5.742 5.933 4.208 0.7031 -0.5953 -2.9663 41581TIP3 OH281316 0.133 7.709 0.677 -0.1957 -0.5954 -0.0074 41581TIP3 H181317 0.168 7.753 0.599 -2.1503 0.9463 -0.0823 41581TIP3 H281318 0.101 7.780 0.732 -0.0708 -1.7537 1.6133 41582TIP3 OH281319 2.081 10.493 0.818 -0.1172 -0.1777 0.1865 41582TIP3 H181320 2.070 10.462 0.908 0.0805 1.3512 0.7681 41582TIP3 H281321 2.106 10.585 0.828 0.1963 -0.0695 -1.4317 41583TIP3 OH281322 4.854 5.983 5.254 0.2336 -0.0288 -0.0430 41583TIP3 H181323 4.833 5.890 5.243 -0.2328 0.0355 0.2850 41583TIP3 H281324 4.769 6.025 5.268 0.4922 0.3761 0.3186 41584TIP3 OH281325 11.383 4.519 10.877 0.5518 0.0882 -0.7364 41584TIP3 H181326 11.393 4.461 10.952 0.8140 1.2270 0.1309 41584TIP3 H281327 11.469 4.521 10.836 0.7701 0.5308 -0.2631 41585TIP3 OH281328 9.093 4.529 2.254 -0.0195 -0.3393 0.2365 41585TIP3 H181329 9.159 4.591 2.286 1.3644 -0.9196 -1.3381 41585TIP3 H281330 9.122 4.444 2.287 -1.8078 -0.2552 2.2347 41586TIP3 OH281331 5.497 -0.023 4.555 1.0201 0.3190 -0.5655 41586TIP3 H181332 5.566 -0.030 4.621 0.6270 0.8973 -0.0919 41586TIP3 H281333 5.487 0.071 4.540 -1.9228 0.5208 1.7975 41587TIP3 OH281334 4.240 11.325 0.475 0.0535 0.1160 0.3352 41587TIP3 H181335 4.179 11.398 0.477 0.6326 0.5884 1.2696 41587TIP3 H281336 4.237 11.288 0.563 0.1050 -0.7055 0.0034 41588TIP3 OH281337 4.650 9.356 3.706 0.0409 -0.5785 -0.3935 41588TIP3 H181338 4.727 9.409 3.684 -0.6889 0.4963 -0.4687 41588TIP3 H281339 4.632 9.305 3.628 -1.3331 1.7280 -1.7273 41589TIP3 OH281340 2.242 7.397 0.596 -0.1449 0.1355 -0.2798 41589TIP3 H181341 2.279 7.458 0.532 0.5738 -0.7536 -0.7544 41589TIP3 H281342 2.211 7.323 0.543 1.3460 -1.0633 0.4072 41590TIP3 OH281343 7.026 6.969 4.423 -0.6596 0.5003 -0.1237 41590TIP3 H181344 7.027 7.033 4.353 -2.8332 0.9003 0.1360 41590TIP3 H281345 7.017 6.885 4.378 1.0836 0.4325 -0.4131 41591TIP3 OH281346 7.377 9.460 11.593 0.0580 -0.5164 0.3821 41591TIP3 H181347 7.429 9.424 11.665 0.7988 -0.7082 -0.2376 41591TIP3 H281348 7.294 9.413 11.597 -0.3585 0.2693 1.8109 41592TIP3 OH281349 6.203 11.202 5.075 0.0110 0.1477 0.6935 41592TIP3 H181350 6.110 11.222 5.084 0.5091 2.1472 2.1099 41592TIP3 H281351 6.213 11.114 5.111 -1.3447 -0.1729 0.3363 41593TIP3 OH281352 7.836 9.275 13.059 0.0245 -0.0656 0.1739 41593TIP3 H181353 7.780 9.264 12.982 -0.4773 -0.2400 0.5637 41593TIP3 H281354 7.833 9.369 13.077 -2.1183 -0.3676 1.6599 41594TIP3 OH281355 5.869 11.307 10.540 0.7372 0.1908 0.0379 41594TIP3 H181356 5.832 11.253 10.470 2.4846 -1.3639 0.2315 41594TIP3 H281357 5.930 11.366 10.495 0.2264 0.7169 0.0285 41595TIP3 OH281358 9.469 5.406 1.820 -0.5492 0.4143 0.0521 41595TIP3 H181359 9.462 5.314 1.794 0.8162 0.1598 0.5415 41595TIP3 H281360 9.389 5.423 1.870 -0.3846 -0.7683 0.7505 41596TIP3 OH281361 5.613 4.530 2.966 -0.1838 -0.4375 -0.1631 41596TIP3 H181362 5.567 4.552 2.886 -0.9470 -2.6753 -0.4081 41596TIP3 H281363 5.693 4.485 2.937 -0.1375 -0.6771 0.3194 41597TIP3 OH281364 0.453 4.465 2.971 0.0849 -0.6437 -0.8021 41597TIP3 H181365 0.485 4.391 2.920 0.5510 -1.1554 0.2069 41597TIP3 H281366 0.407 4.520 2.907 1.0259 -1.0404 -1.8534 41598TIP3 OH281367 6.732 1.864 0.217 0.1416 0.1489 0.1939 41598TIP3 H181368 6.796 1.874 0.146 -1.7706 -0.9535 -1.8242 41598TIP3 H281369 6.768 1.915 0.289 2.1266 1.5040 -1.6230 41599TIP3 OH281370 6.440 6.501 4.279 0.7303 0.8241 -0.1823 41599TIP3 H181371 6.440 6.448 4.199 1.4327 -1.8391 1.4341 41599TIP3 H281372 6.496 6.576 4.260 -0.7685 1.3915 -2.7902 41600TIP3 OH281373 3.501 11.024 10.006 0.1854 0.1324 -0.3032 41600TIP3 H181374 3.526 10.949 9.953 2.3784 1.3777 -1.1928 41600TIP3 H281375 3.415 11.002 10.040 1.5529 -3.6678 1.2316 41601TIP3 OH281376 2.262 7.934 2.512 -0.1008 -0.0051 -0.7263 41601TIP3 H181377 2.220 7.958 2.430 2.3528 1.5388 -1.6581 41601TIP3 H281378 2.191 7.928 2.575 -1.9140 0.0457 -2.6669 41602TIP3 OH281379 9.178 4.476 4.424 -0.1282 -0.1765 0.7205 41602TIP3 H181380 9.212 4.387 4.416 2.4173 0.7513 0.4459 41602TIP3 H281381 9.170 4.490 4.519 -3.2061 -1.5508 0.7731 41603TIP3 OH281382 7.640 6.807 4.314 0.3051 -0.6360 0.3200 41603TIP3 H181383 7.668 6.723 4.351 -0.8441 -0.7291 1.0231 41603TIP3 H281384 7.657 6.870 4.384 -1.5578 -0.7605 0.9408 41604TIP3 OH281385 8.770 9.978 0.186 -0.3316 -0.1245 0.5768 41604TIP3 H181386 8.682 9.963 0.150 -0.7471 1.0390 1.0530 41604TIP3 H281387 8.754 10.009 0.276 0.5240 0.6884 0.4698 41605TIP3 OH281388 2.626 7.377 0.980 -0.8385 -0.3055 0.0176 41605TIP3 H181389 2.702 7.325 1.003 -0.7328 0.2625 0.9704 41605TIP3 H281390 2.563 7.361 1.050 -0.9607 0.5201 0.1133 41606TIP3 OH281391 3.324 8.254 1.717 -0.2889 0.3168 -0.3192 41606TIP3 H181392 3.311 8.227 1.627 0.5778 -1.4550 0.0355 41606TIP3 H281393 3.389 8.324 1.712 0.1826 -0.1623 -1.0370 41607TIP3 OH281394 3.501 7.377 1.525 0.0681 -0.7643 0.8387 41607TIP3 H181395 3.506 7.299 1.470 -0.2446 -1.2785 1.5269 41607TIP3 H281396 3.590 7.411 1.526 0.3712 -1.5407 1.1349 41608TIP3 OH281397 10.127 7.061 12.856 -0.4994 0.2297 0.0486 41608TIP3 H181398 10.133 6.968 12.836 -1.4691 0.3135 -0.7323 41608TIP3 H281399 10.127 7.066 12.952 -1.5646 -0.6707 0.1134 41609TIP3 OH281400 8.869 0.194 12.046 0.1286 -0.3487 -0.2289 41609TIP3 H181401 8.796 0.228 11.995 -1.1864 -0.8760 1.2352 41609TIP3 H281402 8.875 0.102 12.019 -0.5469 -0.6195 0.5189 41610TIP3 OH281403 2.801 10.363 1.474 0.1362 0.3637 -0.3654 41610TIP3 H181404 2.888 10.331 1.449 0.3635 -1.1004 2.0478 41610TIP3 H281405 2.746 10.345 1.397 1.4761 -0.7173 -1.1196 41611TIP3 OH281406 7.190 4.770 2.145 0.0533 -0.6670 -0.1976 41611TIP3 H181407 7.280 4.785 2.115 -0.4791 2.5243 -0.6031 41611TIP3 H281408 7.138 4.773 2.065 -0.6021 -0.0839 0.2340 41612TIP3 OH281409 4.595 5.168 13.302 0.2685 0.5513 -0.2619 41612TIP3 H181410 4.604 5.209 13.216 -0.2449 0.0981 -0.5425 41612TIP3 H281411 4.611 5.238 13.364 0.1426 1.0025 -0.7306 41613TIP3 OH281412 4.922 10.166 2.702 -0.2486 0.7065 0.0443 41613TIP3 H181413 4.880 10.104 2.642 -0.8536 -0.0840 1.2489 41613TIP3 H281414 4.852 10.226 2.726 0.0557 1.1718 -0.2181 41614TIP3 OH281415 3.607 2.054 3.798 0.1664 0.2380 -0.2723 41614TIP3 H181416 3.512 2.063 3.803 0.2780 0.9494 1.3831 41614TIP3 H281417 3.626 1.975 3.849 0.4367 -0.1396 -0.9510 41615TIP3 OH281418 10.564 6.829 0.639 -0.2999 0.0612 -0.0355 41615TIP3 H181419 10.613 6.898 0.684 0.4360 -0.5392 0.1044 41615TIP3 H281420 10.525 6.777 0.709 -1.3845 0.6821 -0.1467 41616TIP3 OH281421 6.897 5.394 2.249 -0.6703 -0.3317 0.1692 41616TIP3 H181422 6.907 5.390 2.153 -1.8645 -0.7282 0.0444 41616TIP3 H281423 6.813 5.437 2.262 0.1768 1.1171 1.0947 41617TIP3 OH281424 5.739 1.205 2.487 0.8751 0.0898 0.0946 41617TIP3 H181425 5.706 1.256 2.413 -0.4192 0.5522 0.9465 41617TIP3 H281426 5.774 1.125 2.448 2.1178 1.2004 -1.1885 41618TIP3 OH281427 6.456 3.442 3.946 0.6908 0.4993 -0.4546 41618TIP3 H181428 6.514 3.477 4.013 -1.5416 1.8626 0.8870 41618TIP3 H281429 6.375 3.423 3.992 0.3003 -2.3108 -2.0575 41619TIP3 OH281430 7.356 4.125 2.504 -0.0377 0.3626 -0.0048 41619TIP3 H181431 7.387 4.215 2.493 -0.1371 0.5783 1.3353 41619TIP3 H281432 7.433 4.071 2.484 0.0362 0.7267 -0.7616 41620TIP3 OH281433 3.824 0.153 3.433 0.4286 -0.0622 0.4626 41620TIP3 H181434 3.800 0.068 3.396 -1.5380 -1.2880 4.1079 41620TIP3 H281435 3.746 0.207 3.421 0.9201 0.5717 0.0409 41621TIP3 OH281436 4.522 4.163 3.336 0.1128 -0.3511 0.4052 41621TIP3 H181437 4.581 4.089 3.321 1.4103 0.9305 -1.2402 41621TIP3 H281438 4.541 4.192 3.425 1.0614 -0.7728 0.3504 41622TIP3 OH281439 2.679 11.528 1.755 -0.2728 0.1240 -0.0561 41622TIP3 H181440 2.628 11.577 1.820 -0.4243 -1.0569 0.7506 41622TIP3 H281441 2.766 11.567 1.759 -0.1660 -0.1892 1.1923 41623TIP3 OH281442 6.780 4.854 4.609 -0.5377 -0.3177 -0.3409 41623TIP3 H181443 6.747 4.855 4.699 -0.2369 -0.2226 -0.2332 41623TIP3 H281444 6.740 4.776 4.570 1.6264 -2.0793 0.7206 41624TIP3 OH281445 11.404 5.735 0.068 0.6461 -0.1112 0.1179 41624TIP3 H181446 11.394 5.709 -0.024 0.3843 1.4482 -0.3148 41624TIP3 H281447 11.350 5.672 0.116 -0.9180 0.3217 -1.0004 41625TIP3 OH281448 11.235 10.125 2.923 -0.3884 0.3698 -0.6811 41625TIP3 H181449 11.168 10.186 2.894 -1.6758 -0.8084 -0.2599 41625TIP3 H281450 11.200 10.038 2.903 0.0239 -0.3649 1.4794 41626TIP3 OH281451 0.145 9.209 0.531 -0.0558 -0.2085 -0.5136 41626TIP3 H181452 0.189 9.222 0.615 0.2108 -1.5087 -0.4403 41626TIP3 H281453 0.200 9.145 0.485 -0.1479 0.5533 -1.7222 41627TIP3 OH281454 9.218 8.946 12.713 0.6468 0.2489 -0.3239 41627TIP3 H181455 9.285 8.998 12.758 0.3259 -0.6470 1.2718 41627TIP3 H281456 9.141 9.002 12.711 0.8018 0.4670 -0.1865 41628TIP3 OH281457 4.898 6.696 1.706 0.0082 -0.4538 -0.4536 41628TIP3 H181458 4.876 6.630 1.772 1.6676 0.3573 0.9858 41628TIP3 H281459 4.983 6.669 1.671 1.3341 1.4941 1.0596 41629TIP3 OH281460 5.956 9.674 10.838 0.3095 0.2804 -0.4173 41629TIP3 H181461 5.966 9.599 10.779 0.1488 -0.7480 0.8088 41629TIP3 H281462 6.043 9.714 10.840 1.2136 -1.5954 1.0847 41630TIP3 OH281463 2.354 3.430 4.216 -0.5214 -0.0138 0.0020 41630TIP3 H181464 2.436 3.450 4.170 -0.1189 0.0704 0.7410 41630TIP3 H281465 2.289 3.424 4.146 -0.1990 1.5005 -0.4602 41631TIP3 OH281466 2.627 2.275 1.750 0.1129 -0.2807 -0.4287 41631TIP3 H181467 2.634 2.359 1.795 2.2277 -0.5198 -0.2110 41631TIP3 H281468 2.546 2.236 1.785 -0.3712 1.2038 0.2127 41632TIP3 OH281469 0.369 9.963 12.527 0.1180 0.6143 -0.6826 41632TIP3 H181470 0.464 9.955 12.530 0.0784 0.4387 0.4888 41632TIP3 H281471 0.337 9.875 12.508 0.1571 0.4392 0.0314 41633TIP3 OH281472 7.685 6.284 1.213 0.8533 -0.1994 0.2375 41633TIP3 H181473 7.613 6.305 1.272 -0.0340 -1.0541 -0.5189 41633TIP3 H281474 7.691 6.188 1.216 -0.3358 -0.4406 -2.3046 41634TIP3 OH281475 6.725 1.353 12.218 1.0817 0.9534 -0.1213 41634TIP3 H181476 6.753 1.288 12.283 -0.7994 1.7780 1.6183 41634TIP3 H281477 6.766 1.435 12.247 1.3837 1.0698 -0.8401 41635TIP3 OH281478 7.547 8.317 4.175 0.1444 0.0675 -0.4828 41635TIP3 H181479 7.514 8.276 4.254 1.4598 -0.8397 -0.3706 41635TIP3 H281480 7.587 8.399 4.205 -0.9245 0.5915 -0.4658 41636TIP3 OH281481 6.767 11.415 -0.006 -0.1068 0.5345 -0.0609 41636TIP3 H181482 6.718 11.480 0.046 0.7241 0.0779 1.3656 41636TIP3 H281483 6.701 11.352 -0.034 -0.4531 0.2265 1.3668 41637TIP3 OH281484 6.002 9.271 0.426 -0.3227 -0.2158 -0.6952 41637TIP3 H181485 6.054 9.258 0.347 1.7899 -1.8905 0.8374 41637TIP3 H281486 5.990 9.182 0.461 -0.9346 0.5031 1.0199 41638TIP3 OH281487 11.242 0.114 3.364 0.3194 -0.4697 -0.2596 41638TIP3 H181488 11.285 0.188 3.321 0.3674 -0.9020 -0.9559 41638TIP3 H281489 11.151 0.120 3.336 0.2648 -0.5252 -0.0998 41639TIP3 OH281490 5.916 4.236 13.166 0.5390 0.1876 0.1628 41639TIP3 H181491 5.999 4.198 13.136 0.0601 -0.1158 -0.8349 41639TIP3 H281492 5.894 4.187 13.245 0.8368 -0.3912 -0.1070 41640TIP3 OH281493 2.099 1.718 3.203 -0.1810 -0.3237 -0.0207 41640TIP3 H181494 2.013 1.685 3.177 0.5324 -1.6859 -0.7546 41640TIP3 H281495 2.083 1.807 3.231 -2.4823 -1.6100 3.3776 41641TIP3 OH281496 11.089 9.919 2.200 -0.2214 -0.0509 -0.0706 41641TIP3 H181497 11.016 9.912 2.138 -0.3013 -0.8850 0.1001 41641TIP3 H281498 11.168 9.916 2.146 -0.3095 0.5798 -0.2344 41642TIP3 OH281499 7.183 8.647 0.566 0.0469 -0.0680 0.2886 41642TIP3 H181500 7.130 8.726 0.569 -1.3068 -0.9644 1.5509 41642TIP3 H281501 7.183 8.615 0.657 0.5398 -1.5028 -0.1939 41643TIP3 OH281502 0.538 2.144 3.390 0.0594 -0.2195 -0.3326 41643TIP3 H181503 0.534 2.126 3.296 -0.7901 -1.2012 -0.1256 41643TIP3 H281504 0.631 2.145 3.411 0.2200 -1.5733 -0.9142 41644TIP3 OH281505 0.077 5.446 1.717 0.0004 0.0246 0.6921 41644TIP3 H181506 0.100 5.539 1.720 -0.2212 0.0515 1.9710 41644TIP3 H281507 0.094 5.413 1.805 1.1361 -1.4302 -0.0129 41645TIP3 OH281508 7.466 3.256 0.875 0.0482 0.0978 0.5022 41645TIP3 H181509 7.487 3.184 0.935 -0.5282 -1.4039 -0.9916 41645TIP3 H281510 7.467 3.334 0.929 -0.2563 -1.1605 2.4258 41646TIP3 OH281511 8.306 2.856 1.316 0.5980 -0.2414 -0.3318 41646TIP3 H181512 8.388 2.898 1.344 0.7823 0.4955 -1.8653 41646TIP3 H281513 8.239 2.922 1.333 0.4240 -0.5540 0.2095 41647TIP3 OH281514 0.357 2.716 12.130 0.4384 0.4231 0.2264 41647TIP3 H181515 0.344 2.642 12.070 0.6347 0.4952 0.0922 41647TIP3 H281516 0.446 2.747 12.109 1.3741 -0.8791 2.0113 41648TIP3 OH281517 7.123 7.946 2.490 0.4296 0.5621 -0.6875 41648TIP3 H181518 7.106 7.874 2.428 2.0070 0.0628 -0.5660 41648TIP3 H281519 7.214 7.935 2.516 0.2261 1.6596 0.5994 41649TIP3 OH281520 0.619 3.867 11.957 -0.2415 0.8386 -0.6008 41649TIP3 H181521 0.608 3.961 11.973 2.0980 0.9129 1.0033 41649TIP3 H281522 0.712 3.856 11.938 0.2180 -1.4556 2.2853 41650TIP3 OH281523 5.443 7.488 4.453 -0.3635 0.0176 -0.4067 41650TIP3 H181524 5.420 7.512 4.364 -1.4611 1.9281 0.3462 41650TIP3 H281525 5.368 7.516 4.506 -0.2160 -2.0530 1.0085 41651TIP3 OH281526 4.673 6.525 3.036 0.1518 0.4234 0.1147 41651TIP3 H181527 4.746 6.572 3.076 1.0464 0.3295 -1.3615 41651TIP3 H281528 4.651 6.456 3.099 1.4788 0.3112 0.4736 41652TIP3 OH281529 10.496 8.625 2.727 -0.3191 0.8427 0.2277 41652TIP3 H181530 10.556 8.585 2.790 -0.3945 1.2847 0.5817 41652TIP3 H281531 10.413 8.577 2.740 -0.3248 0.9116 0.4386 41653TIP3 OH281532 9.131 10.518 12.343 0.5169 0.4476 0.4570 41653TIP3 H181533 9.223 10.491 12.334 0.4158 0.1771 0.2266 41653TIP3 H281534 9.136 10.604 12.384 0.8651 0.3171 0.6989 41654TIP3 OH281535 7.495 6.355 4.614 -0.3368 0.2724 0.0508 41654TIP3 H181536 7.487 6.351 4.709 0.3456 -0.1085 0.1011 41654TIP3 H281537 7.468 6.268 4.584 1.4683 -0.3442 0.0783 41655TIP3 OH281538 6.895 10.808 12.927 -0.6161 0.2688 0.0722 41655TIP3 H181539 6.848 10.815 13.010 -0.2110 -1.6543 0.5169 41655TIP3 H281540 6.987 10.796 12.953 -0.5553 -0.8831 -0.6175 41656TIP3 OH281541 7.383 5.676 13.193 -0.0322 -0.4856 0.6559 41656TIP3 H181542 7.444 5.632 13.251 1.0180 0.5848 0.4132 41656TIP3 H281543 7.369 5.615 13.121 2.8616 0.1878 -0.6373 41657TIP3 OH281544 4.873 1.145 2.367 0.4592 -0.4004 -0.3410 41657TIP3 H181545 4.913 1.101 2.292 0.2915 0.1401 -0.7536 41657TIP3 H281546 4.813 1.208 2.328 1.1340 0.6119 0.2277 41658TIP3 OH281547 6.638 8.091 2.956 -1.0053 -0.0889 0.4148 41658TIP3 H181548 6.580 8.015 2.962 1.4498 -2.1278 -0.0898 41658TIP3 H281549 6.668 8.104 3.046 -1.2694 0.1378 0.4687 41659TIP3 OH281550 1.048 5.512 11.480 0.1845 0.1589 0.2236 41659TIP3 H181551 0.972 5.454 11.484 -0.0172 0.4520 0.6598 41659TIP3 H281552 1.015 5.590 11.436 0.6968 -0.4155 -1.2549 41660TIP3 OH281553 4.426 10.660 2.184 0.2869 -0.3630 0.7807 41660TIP3 H181554 4.464 10.629 2.102 0.7382 0.1820 0.7834 41660TIP3 H281555 4.479 10.735 2.209 -1.0258 0.6827 0.5658 41661TIP3 OH281556 11.117 5.202 1.237 -0.1935 0.1000 -0.0434 41661TIP3 H181557 11.135 5.291 1.206 0.8582 -0.0965 -0.0193 41661TIP3 H281558 11.201 5.171 1.271 -0.5905 -0.8478 0.0875 41662TIP3 OH281559 5.639 6.405 3.098 0.0328 0.0480 0.2747 41662TIP3 H181560 5.680 6.492 3.096 -2.6895 1.4471 -0.5457 41662TIP3 H281561 5.545 6.424 3.096 -0.6495 -2.9658 -1.2463 41663TIP3 OH281562 6.960 5.187 2.403 0.0815 0.0678 -0.0959 41663TIP3 H181563 6.888 5.223 2.456 -0.6227 0.3437 -1.2116 41663TIP3 H281564 6.962 5.243 2.325 -1.6740 -2.7910 -2.3909 41664TIP3 OH281565 2.503 9.091 4.340 0.3633 0.3296 0.2823 41664TIP3 H181566 2.446 9.166 4.322 0.2273 0.0831 -0.3579 41664TIP3 H281567 2.567 9.123 4.403 -0.4069 0.6522 0.9231 41665TIP3 OH281568 4.027 8.502 4.118 0.4723 0.0015 0.2512 41665TIP3 H181569 3.969 8.541 4.053 -1.1261 -0.0712 1.5565 41665TIP3 H281570 4.021 8.408 4.102 -0.3764 -0.0563 0.8272 41666TIP3 OH281571 5.130 6.259 10.120 0.5381 -0.1843 -0.2129 41666TIP3 H181572 5.059 6.322 10.109 -0.6345 -1.1238 1.4328 41666TIP3 H281573 5.202 6.309 10.159 0.5068 0.6106 -1.1552 41667TIP3 OH281574 5.565 7.685 3.419 -0.2897 0.3558 -0.1461 41667TIP3 H181575 5.540 7.608 3.470 -2.5622 0.9581 -0.2187 41667TIP3 H281576 5.643 7.719 3.463 1.2848 -2.3943 -0.6138 41668TIP3 OH281577 5.839 6.548 2.541 0.1516 -0.1557 -0.0971 41668TIP3 H181578 5.860 6.556 2.634 0.0975 -0.2317 -0.0779 41668TIP3 H281579 5.923 6.528 2.499 0.3880 1.0100 -0.2175 41669TIP3 OH281580 8.056 7.787 13.169 0.1161 0.0268 -0.2644 41669TIP3 H181581 7.962 7.791 13.151 -0.2850 0.3975 1.6928 41669TIP3 H281582 8.096 7.839 13.099 -1.3487 1.8680 0.1808 41670TIP3 OH281583 7.599 8.844 4.119 -0.3802 0.3554 -0.2788 41670TIP3 H181584 7.681 8.797 4.105 -0.2383 0.6811 -0.5648 41670TIP3 H281585 7.543 8.817 4.046 0.1822 1.6656 -1.2419 41671TIP3 OH281586 6.959 6.765 0.917 -0.0225 -0.5333 -0.1990 41671TIP3 H181587 6.933 6.788 1.006 0.1102 -0.7207 -0.1124 41671TIP3 H281588 6.926 6.676 0.904 0.9352 -0.9426 0.0638 41672TIP3 OH281589 5.537 10.873 10.956 -0.2193 -0.1468 0.0787 41672TIP3 H181590 5.586 10.912 10.883 1.0941 -0.9620 0.5094 41672TIP3 H281591 5.564 10.781 10.958 -0.1119 -0.1155 1.6767 41673TIP3 OH281592 8.585 1.999 2.521 -0.8447 -0.1541 0.1796 41673TIP3 H181593 8.590 1.971 2.612 0.3612 -0.2536 0.0985 41673TIP3 H281594 8.492 2.002 2.502 -1.1101 -0.1604 1.4073 41674TIP3 OH281595 8.392 9.538 0.358 0.6131 -0.1236 -0.1565 41674TIP3 H181596 8.444 9.583 0.292 0.6984 -2.0236 -1.4357 41674TIP3 H281597 8.307 9.583 0.357 1.4523 1.5621 0.3842 41675TIP3 OH281598 6.045 8.526 4.066 -0.1101 -0.1053 -0.0438 41675TIP3 H181599 6.119 8.515 4.125 -0.2457 -3.0018 -0.2796 41675TIP3 H281600 6.084 8.561 3.985 1.2179 -2.3846 -0.4687 41676TIP3 OH281601 7.182 10.858 1.380 0.1638 0.1634 0.0447 41676TIP3 H181602 7.101 10.808 1.385 1.9792 -3.0403 0.8192 41676TIP3 H281603 7.181 10.915 1.457 -0.8684 -0.6541 0.6585 41677TIP3 OH281604 10.160 9.001 1.882 0.2931 -0.0316 0.5651 41677TIP3 H181605 10.242 8.959 1.855 0.0832 -0.5567 0.7289 41677TIP3 H281606 10.092 8.945 1.845 0.0015 -0.2070 1.3530 41678TIP3 OH281607 7.689 7.701 10.008 0.0016 -0.2575 -0.2129 41678TIP3 H181608 7.647 7.695 10.094 -1.4282 -1.1054 -0.9321 41678TIP3 H281609 7.616 7.712 9.947 0.9532 -0.2391 -1.3762 41679TIP3 OH281610 0.002 10.116 10.485 -0.3964 -0.3411 -0.2632 41679TIP3 H181611 0.076 10.077 10.438 1.8490 -1.2886 3.6041 41679TIP3 H281612 -0.066 10.049 10.483 1.0042 -1.8599 0.8196 41680TIP3 OH281613 9.890 6.840 4.186 0.5993 -0.5281 0.1924 41680TIP3 H181614 9.864 6.777 4.118 0.4990 0.4583 -0.7012 41680TIP3 H281615 9.964 6.798 4.230 0.8241 -1.0841 -0.6788 41681TIP3 OH281616 2.374 5.637 13.365 -0.1953 0.2131 -0.1712 41681TIP3 H181617 2.287 5.611 13.395 0.4921 0.7278 2.5221 41681TIP3 H281618 2.434 5.605 13.433 1.6768 0.4185 -1.6368 41682TIP3 OH281619 0.761 10.911 4.762 0.4847 -0.2248 0.4010 41682TIP3 H181620 0.856 10.899 4.754 0.6260 0.7800 0.4787 41682TIP3 H281621 0.750 11.004 4.784 -0.5196 -0.3205 0.3481 41683TIP3 OH281622 8.941 7.992 4.343 0.4378 0.1581 0.2800 41683TIP3 H181623 8.859 7.988 4.393 0.2780 0.7712 0.0881 41683TIP3 H281624 9.008 7.963 4.404 -0.1442 -2.2884 -0.1386 41684TIP3 OH281625 8.267 4.816 2.379 -0.6015 0.4179 0.2519 41684TIP3 H181626 8.203 4.862 2.433 0.5603 0.2350 1.8416 41684TIP3 H281627 8.325 4.774 2.441 0.1562 -0.7105 -1.1696 41685TIP3 OH281628 7.183 9.948 3.710 -0.4066 -0.9934 -0.3327 41685TIP3 H181629 7.275 9.927 3.691 -0.6261 -0.8898 -1.6071 41685TIP3 H281630 7.187 10.031 3.759 0.0951 0.7678 -3.1332 41686TIP3 OH281631 6.205 7.401 12.284 -0.1619 -0.4322 0.6935 41686TIP3 H181632 6.125 7.371 12.239 1.1739 -0.6952 -1.6657 41686TIP3 H281633 6.231 7.479 12.236 2.4119 -1.8154 -0.3787 41687TIP3 OH281634 6.699 5.391 2.812 -0.2936 0.6272 -0.6638 41687TIP3 H181635 6.610 5.361 2.795 -0.6577 0.9783 0.4926 41687TIP3 H281636 6.700 5.482 2.780 -0.8256 1.1215 0.6326 41688TIP3 OH281637 7.022 10.031 1.686 0.5182 -0.0413 0.1371 41688TIP3 H181638 7.062 10.109 1.646 0.6168 -0.5066 -0.6947 41688TIP3 H281639 6.938 10.022 1.641 0.3439 -0.2060 0.4907 41689TIP3 OH281640 5.974 1.510 0.391 -0.3334 0.3465 0.5333 41689TIP3 H181641 6.004 1.499 0.481 0.1430 -0.5006 0.2690 41689TIP3 H281642 6.025 1.448 0.340 0.1462 1.5461 -0.4973 41690TIP3 OH281643 5.275 5.201 0.367 -0.4203 0.0407 -0.3622 41690TIP3 H181644 5.287 5.255 0.289 -1.0930 -2.1282 -2.1006 41690TIP3 H281645 5.181 5.203 0.383 -0.0405 2.6873 2.2041 41691TIP3 OH281646 0.289 0.840 10.663 -0.3716 -0.3507 -0.4064 41691TIP3 H181647 0.297 0.745 10.648 1.5353 -0.1304 -1.1628 41691TIP3 H281648 0.235 0.871 10.591 -0.5418 -0.7921 -0.4722 41692TIP3 OH281649 9.642 2.444 2.030 -0.0039 -0.4603 0.1930 41692TIP3 H181650 9.582 2.388 1.981 -1.0834 1.1108 -0.3634 41692TIP3 H281651 9.604 2.531 2.025 2.3570 0.6383 -0.2148 41693TIP3 OH281652 3.360 9.484 1.539 0.2248 -0.1225 -0.3960 41693TIP3 H181653 3.424 9.545 1.504 0.5686 1.1247 2.1346 41693TIP3 H281654 3.410 9.406 1.561 0.5013 0.0892 -0.2684 41694TIP3 OH281655 9.226 7.082 10.556 0.1526 -0.1972 0.6638 41694TIP3 H181656 9.207 7.174 10.576 -1.7829 -0.8317 2.0322 41694TIP3 H281657 9.232 7.040 10.641 1.0418 -1.3658 0.0499 41695TIP3 OH281658 9.514 5.981 1.316 -0.1618 0.1201 -0.0431 41695TIP3 H181659 9.560 5.952 1.394 -1.3127 0.1342 0.6556 41695TIP3 H281660 9.427 5.942 1.323 -0.0561 -0.5005 -1.6946 41696TIP3 OH281661 8.185 10.121 3.957 -0.2049 -0.5611 0.1768 41696TIP3 H181662 8.242 10.093 4.028 0.7293 -2.3343 -1.1867 41696TIP3 H281663 8.114 10.058 3.956 1.2794 -2.3843 -2.1674 41697TIP3 OH281664 7.847 2.188 12.917 0.4452 -0.3270 0.5410 41697TIP3 H181665 7.871 2.097 12.937 1.5952 -0.0326 0.5943 41697TIP3 H281666 7.824 2.187 12.824 -3.7249 -1.4622 1.3761 41698TIP3 OH281667 1.677 4.818 4.125 -0.3261 0.1802 0.4368 41698TIP3 H181668 1.686 4.897 4.178 -1.4429 0.3851 0.3433 41698TIP3 H281669 1.743 4.828 4.056 0.4318 0.3995 1.1806 41699TIP3 OH281670 1.264 10.495 2.913 0.2354 0.2344 0.0298 41699TIP3 H181671 1.188 10.438 2.930 -0.0501 0.4778 -0.3882 41699TIP3 H281672 1.281 10.538 2.996 1.4668 -1.6375 0.8151 41700TIP3 OH281673 2.125 11.054 0.021 0.2377 0.0069 -0.3935 41700TIP3 H181674 2.081 11.137 0.041 -0.6309 0.3371 -3.2405 41700TIP3 H281675 2.212 11.079 -0.008 0.7337 -0.3007 0.7498 41701TIP3 OH281676 10.545 6.437 1.809 -0.0414 -0.0949 0.1805 41701TIP3 H181677 10.520 6.517 1.763 0.3527 -0.4261 -0.6258 41701TIP3 H281678 10.576 6.378 1.740 1.6227 -0.2126 0.9763 41702TIP3 OH281679 10.426 8.364 2.442 0.6156 -0.2269 0.0955 41702TIP3 H181680 10.368 8.393 2.372 -2.2076 -0.6891 2.0570 41702TIP3 H281681 10.445 8.272 2.421 0.2873 -0.1940 -0.3524 41703TIP3 OH281682 3.730 7.810 0.530 0.3252 -0.0416 0.1019 41703TIP3 H181683 3.778 7.831 0.610 1.0813 0.4616 -0.4633 41703TIP3 H281684 3.758 7.721 0.509 1.9141 0.6151 -0.8050 41704TIP3 OH281685 5.250 3.578 11.973 -0.0824 0.1340 0.3165 41704TIP3 H181686 5.303 3.609 11.900 0.1129 -0.6543 0.1197 41704TIP3 H281687 5.278 3.488 11.988 -1.5421 -0.3934 0.0383 41705TIP3 OH281688 3.925 10.746 2.890 0.3216 -0.5921 -0.9081 41705TIP3 H181689 3.853 10.785 2.939 1.6529 -0.6683 1.2066 41705TIP3 H281690 3.994 10.811 2.892 1.4537 -1.7755 -0.0618 41706TIP3 OH281691 7.819 2.854 13.590 0.0336 0.1244 0.0449 41706TIP3 H181692 7.765 2.929 13.565 0.2170 -0.1072 -1.1035 41706TIP3 H281693 7.882 2.845 13.518 1.1290 -0.0756 0.9988 41707TIP3 OH281694 10.479 9.778 2.228 0.2084 0.5986 -0.0829 41707TIP3 H181695 10.469 9.872 2.217 -0.3453 0.6573 0.7520 41707TIP3 H281696 10.567 9.766 2.263 -0.1529 0.9309 0.9753 41708TIP3 OH281697 0.650 2.910 3.763 -0.6364 -0.2331 0.3474 41708TIP3 H181698 0.674 2.978 3.701 0.0687 0.6621 1.5636 41708TIP3 H281699 0.619 2.957 3.840 -0.5334 -1.2940 1.0629 41709TIP3 OH281700 5.463 9.640 4.149 -0.3810 -0.4100 -0.0508 41709TIP3 H181701 5.520 9.597 4.085 -0.1899 1.7913 -1.4559 41709TIP3 H281702 5.377 9.640 4.108 -1.5526 -3.6369 2.0260 41710TIP3 OH281703 9.497 7.248 0.457 -0.6583 -0.2217 -0.6497 41710TIP3 H181704 9.406 7.222 0.444 -1.1069 0.7589 0.4182 41710TIP3 H281705 9.536 7.175 0.506 0.1617 -2.3673 -4.1482 41711TIP3 OH281706 9.256 3.065 0.099 -0.0479 0.3616 -0.1577 41711TIP3 H181707 9.163 3.090 0.099 -0.4093 -0.9008 0.0484 41711TIP3 H281708 9.303 3.146 0.119 -1.2247 0.6542 1.7036 41712TIP3 OH281709 7.608 0.525 3.168 0.5098 -0.3305 -0.4668 41712TIP3 H181710 7.650 0.455 3.219 0.6693 -0.7377 -1.1343 41712TIP3 H281711 7.580 0.481 3.088 -1.3387 -0.0927 0.0137 41713TIP3 OH281712 0.612 5.390 0.202 0.2035 0.3116 0.2529 41713TIP3 H181713 0.564 5.471 0.217 0.0625 0.9376 -2.8517 41713TIP3 H281714 0.545 5.325 0.182 0.3985 -0.2869 1.4309 41714TIP3 OH281715 3.958 7.168 3.394 0.6647 0.0608 -0.9347 41714TIP3 H181716 4.005 7.120 3.326 0.0027 -2.7363 0.4353 41714TIP3 H281717 3.989 7.130 3.476 -1.8730 0.0976 0.1185 41715TIP3 OH281718 9.451 9.596 1.248 0.4969 0.3625 0.3803 41715TIP3 H181719 9.382 9.662 1.237 0.5476 0.2831 -0.5229 41715TIP3 H281720 9.411 9.529 1.304 -0.2490 0.2208 -0.2892 41716TIP3 OH281721 2.465 6.152 1.614 0.5810 0.4103 0.4237 41716TIP3 H181722 2.468 6.238 1.656 1.8038 -0.5441 2.5015 41716TIP3 H281723 2.376 6.143 1.582 -0.4583 1.3150 2.8181 41717TIP3 OH281724 9.458 4.182 2.716 -0.1471 -0.1899 0.0319 41717TIP3 H181725 9.492 4.107 2.764 1.4729 1.3940 1.5089 41717TIP3 H281726 9.436 4.246 2.784 1.1602 1.7185 -1.2307 41718TIP3 OH281727 10.429 5.392 1.614 -0.2836 -0.6160 -0.2015 41718TIP3 H181728 10.522 5.404 1.591 -0.9113 3.3348 -1.4004 41718TIP3 H281729 10.389 5.359 1.534 -0.3254 0.4377 -0.6315 41719TIP3 OH281730 8.230 6.353 1.858 0.2900 0.1258 -0.2667 41719TIP3 H181731 8.245 6.279 1.917 1.6685 -0.0599 -0.8319 41719TIP3 H281732 8.239 6.317 1.770 0.8203 0.9337 -0.5564 41720TIP3 OH281733 0.244 6.727 4.861 0.2866 0.6971 0.4090 41720TIP3 H181734 0.261 6.775 4.942 0.3333 0.5566 0.4807 41720TIP3 H281735 0.282 6.641 4.874 -0.6775 0.2923 0.6671 41721TIP3 OH281736 2.581 9.729 1.536 -0.1884 -0.2011 0.2440 41721TIP3 H181737 2.574 9.752 1.444 1.3767 -0.4267 0.0358 41721TIP3 H281738 2.515 9.661 1.549 0.1448 -0.7814 -0.9345 41722TIP3 OH281739 8.134 8.527 1.304 0.5220 -0.1618 -0.2161 41722TIP3 H181740 8.183 8.608 1.300 -0.3822 0.4442 0.5488 41722TIP3 H281741 8.167 8.482 1.382 0.2809 -0.0364 -0.0423 41723TIP3 OH281742 3.544 10.191 3.897 -0.3134 0.2895 -0.1313 41723TIP3 H181743 3.622 10.211 3.845 0.3876 -2.2333 -0.1507 41723TIP3 H281744 3.562 10.230 3.982 -0.7228 2.9579 -1.1451 41724TIP3 OH281745 11.561 8.420 11.658 -0.2868 0.4206 -0.0834 41724TIP3 H181746 11.607 8.502 11.675 -0.6986 0.8858 -1.0952 41724TIP3 H281747 11.469 8.439 11.676 -0.4615 0.3588 -0.8597 41725TIP3 OH281748 7.489 8.529 12.251 0.4015 -0.3634 0.2418 41725TIP3 H181749 7.518 8.449 12.207 -3.4806 -2.0044 0.2764 41725TIP3 H281750 7.460 8.586 12.180 0.6812 -0.0884 0.3474 41726TIP3 OH281751 6.716 11.175 0.487 -0.2251 -0.2598 -0.2933 41726TIP3 H181752 6.635 11.224 0.481 0.0683 0.2387 -0.2493 41726TIP3 H281753 6.697 11.091 0.446 -1.4556 -1.0636 1.7617 41727TIP3 OH281754 4.838 2.598 0.604 -0.2371 0.4217 0.2885 41727TIP3 H181755 4.760 2.587 0.550 0.1193 -0.4658 -0.0724 41727TIP3 H281756 4.808 2.581 0.693 -0.8716 2.0814 0.4294 41728TIP3 OH281757 6.162 8.275 1.862 0.7029 0.7148 -0.1084 41728TIP3 H181758 6.256 8.262 1.875 0.7884 0.5409 -0.8383 41728TIP3 H281759 6.155 8.310 1.773 -0.0018 -0.5117 -0.5571 41729TIP3 OH281760 6.260 6.403 0.485 0.2562 -0.1410 -0.0786 41729TIP3 H181761 6.346 6.403 0.443 -0.2310 -3.0578 -1.2945 41729TIP3 H281762 6.264 6.330 0.548 -1.7001 -1.2203 -1.1117 41730TIP3 OH281763 11.565 8.679 4.742 0.3522 0.3968 0.2494 41730TIP3 H181764 11.527 8.637 4.665 -1.4909 -0.0986 1.3600 41730TIP3 H281765 11.613 8.609 4.786 0.8923 0.5299 -0.1237 41731TIP3 OH281766 10.656 0.829 2.825 0.1082 -0.1349 -0.7839 41731TIP3 H181767 10.677 0.834 2.918 -0.6349 -1.1490 -0.5409 41731TIP3 H281768 10.698 0.749 2.795 -3.0046 -2.1201 -0.3259 41732TIP3 OH281769 0.182 0.410 1.097 -0.8256 -0.9640 -0.4605 41732TIP3 H181770 0.099 0.429 1.052 -1.0127 -2.0692 -0.6054 41732TIP3 H281771 0.168 0.438 1.187 -1.7263 -2.0900 -0.2379 41733TIP3 OH281772 2.354 6.213 1.157 0.2166 -0.0209 -0.2914 41733TIP3 H181773 2.372 6.304 1.134 -1.1443 0.1381 -0.8513 41733TIP3 H281774 2.439 6.169 1.153 0.9343 1.2783 0.2699 41734TIP3 OH281775 5.667 2.018 1.422 0.5579 -0.3525 0.2391 41734TIP3 H181776 5.738 2.063 1.467 1.4594 -1.8278 0.3702 41734TIP3 H281777 5.651 1.940 1.475 -1.2227 -0.0301 0.2421 41735TIP3 OH281778 8.098 11.452 13.291 0.3042 0.3982 -0.1500 41735TIP3 H181779 8.137 11.377 13.337 -0.1379 -0.1493 -0.6601 41735TIP3 H281780 8.056 11.503 13.360 0.7918 0.2926 0.2306 41736TIP3 OH281781 9.867 6.726 10.873 0.5999 0.4036 0.9150 41736TIP3 H181782 9.877 6.746 10.966 -0.2288 -1.1559 1.3781 41736TIP3 H281783 9.785 6.677 10.868 1.2624 -0.6316 -0.4646 41737TIP3 OH281784 10.109 8.191 13.367 0.2989 0.1353 0.4788 41737TIP3 H181785 10.188 8.187 13.313 0.0096 0.3214 0.0391 41737TIP3 H281786 10.079 8.101 13.370 -0.6534 0.3584 -1.1341 41738TIP3 OH281787 5.804 8.899 4.384 0.5350 0.8042 -0.2929 41738TIP3 H181788 5.832 8.905 4.476 0.8721 1.3594 -0.4272 41738TIP3 H281789 5.846 8.821 4.351 0.3244 0.5383 0.0571 41739TIP3 OH281790 3.078 8.592 12.139 0.3778 -0.5579 -0.5534 41739TIP3 H181791 3.075 8.619 12.047 0.9872 0.7860 -0.2002 41739TIP3 H281792 2.990 8.562 12.159 0.2153 -0.7556 -1.5501 41740TIP3 OH281793 11.439 7.168 12.846 -0.4619 -0.0379 0.2019 41740TIP3 H181794 11.470 7.259 12.854 1.1661 -0.4161 -1.3195 41740TIP3 H281795 11.412 7.145 12.935 0.2084 1.5482 0.8652 41741TIP3 OH281796 4.690 0.963 11.986 0.0804 -0.1147 0.6090 41741TIP3 H181797 4.673 0.883 12.036 0.2397 0.0692 0.9612 41741TIP3 H281798 4.698 1.032 12.052 -0.7318 0.3227 0.2738 41742TIP3 OH281799 8.284 11.164 12.424 0.1353 0.2748 0.2104 41742TIP3 H181800 8.368 11.209 12.432 -0.7170 2.3120 -1.2693 41742TIP3 H281801 8.239 11.181 12.507 0.3200 1.1314 0.1445 41743TIP3 OH281802 8.162 11.414 3.688 -0.1106 0.4137 0.0216 41743TIP3 H181803 8.093 11.383 3.629 -0.6439 -0.4884 1.0779 41743TIP3 H281804 8.124 11.407 3.775 0.8981 1.0818 0.5308 41744TIP3 OH281805 6.710 5.610 1.611 -0.1948 0.3668 0.2567 41744TIP3 H181806 6.726 5.698 1.577 2.7438 0.2413 1.0502 41744TIP3 H281807 6.721 5.618 1.706 -0.9737 -0.6886 0.4664 41745TIP3 OH281808 0.392 8.658 11.621 0.1452 -0.2873 0.0641 41745TIP3 H181809 0.423 8.568 11.614 -1.3090 -0.8045 -0.0510 41745TIP3 H281810 0.454 8.709 11.569 1.0768 -1.1956 0.2688 41746TIP3 OH281811 6.272 8.889 0.544 -0.6545 1.0698 0.4690 41746TIP3 H181812 6.277 8.893 0.639 -2.8568 1.1951 0.6398 41746TIP3 H281813 6.300 8.800 0.521 -0.8149 0.8004 1.3083 41747TIP3 OH281814 7.028 6.537 2.670 0.1072 0.5027 0.5612 41747TIP3 H181815 7.109 6.587 2.682 1.2170 -0.9864 -0.3542 41747TIP3 H281816 7.056 6.446 2.667 -1.6189 -0.0571 0.2427 41748TIP3 OH281817 9.623 6.619 1.929 -0.4678 -0.1547 0.1495 41748TIP3 H181818 9.696 6.567 1.961 -1.2146 -1.1277 0.2930 41748TIP3 H281819 9.567 6.557 1.883 -0.9399 0.6758 -0.4147 41749TIP3 OH281820 0.534 0.139 0.564 0.1184 0.0002 -0.0594 41749TIP3 H181821 0.515 0.211 0.504 -0.4910 -0.6316 -0.6435 41749TIP3 H281822 0.448 0.104 0.588 0.4221 -0.8817 -0.2242 41750TIP3 OH281823 6.513 4.938 4.327 0.1924 0.6599 0.1829 41750TIP3 H181824 6.577 4.936 4.398 1.8247 3.2249 -1.0509 41750TIP3 H281825 6.440 4.885 4.359 1.8302 -0.2380 2.7492 41751TIP3 OH281826 5.670 6.424 3.993 -0.5846 -0.5980 0.3306 41751TIP3 H181827 5.623 6.494 4.037 -0.3728 -0.9830 1.1963 41751TIP3 H281828 5.623 6.344 4.018 -1.0042 -0.7497 -0.8823 41752TIP3 OH281829 8.651 0.308 11.927 -0.3795 0.1149 0.1229 41752TIP3 H181830 8.715 0.375 11.903 -0.5511 0.4074 0.4743 41752TIP3 H281831 8.567 0.355 11.930 -0.3818 0.0617 1.1658 41753TIP3 OH281832 9.630 6.769 4.232 0.7455 -0.4776 0.2335 41753TIP3 H181833 9.722 6.796 4.237 1.3798 -2.2819 -0.7179 41753TIP3 H281834 9.580 6.851 4.234 2.3245 0.5070 1.5102 41754TIP3 OH281835 1.507 6.665 12.042 -0.0361 -0.2538 0.0834 41754TIP3 H181836 1.491 6.739 11.984 1.5229 -1.4044 -1.9671 41754TIP3 H281837 1.600 6.668 12.060 -0.1510 -1.0664 0.8940 41755TIP3 OH281838 8.687 1.053 2.723 0.1762 -0.0051 -0.0677 41755TIP3 H181839 8.764 1.002 2.698 1.1303 1.2414 0.2603 41755TIP3 H281840 8.719 1.143 2.732 -1.0408 0.3186 1.3920 41756TIP3 OH281841 5.627 2.726 0.680 -0.4091 -0.0068 0.5459 41756TIP3 H181842 5.536 2.727 0.652 -0.2343 -0.6055 -0.0625 41756TIP3 H281843 5.635 2.646 0.732 -0.0287 -0.4028 -0.1089 41757TIP3 OH281844 2.361 8.115 11.897 -0.6278 -0.0568 -0.4876 41757TIP3 H181845 2.301 8.106 11.971 0.6903 0.1369 0.6488 41757TIP3 H281846 2.438 8.064 11.922 0.6682 1.6558 -0.8236 41758TIP3 OH281847 8.971 0.936 12.531 -0.2229 -0.4913 -0.1674 41758TIP3 H181848 8.974 0.861 12.591 -0.2064 -1.1587 -0.9812 41758TIP3 H281849 8.908 0.909 12.464 -0.0424 0.1372 -0.5879 41759TIP3 OH281850 8.495 9.561 3.088 0.3497 -0.1391 -0.4234 41759TIP3 H181851 8.418 9.607 3.123 0.3619 -0.5213 0.1195 41759TIP3 H281852 8.463 9.473 3.068 0.9032 -0.6779 0.9157 41760TIP3 OH281853 8.645 0.248 4.963 0.0385 -0.1616 0.6412 41760TIP3 H181854 8.627 0.312 5.031 0.2915 0.7047 -0.0951 41760TIP3 H281855 8.666 0.167 5.011 -0.8704 0.1283 1.5668 41761TIP3 OH281856 0.538 9.238 3.580 -0.3992 -0.8085 0.0418 41761TIP3 H181857 0.596 9.314 3.581 -0.5949 -0.6609 0.8525 41761TIP3 H281858 0.487 9.247 3.500 -0.1375 -0.2979 -0.0663 41762TIP3 OH281859 1.948 5.447 2.600 0.2314 -0.1360 -0.6549 41762TIP3 H181860 1.940 5.392 2.677 1.8834 -0.0025 -0.3306 41762TIP3 H281861 1.945 5.387 2.526 -0.0558 -0.4202 -0.4118 41763TIP3 OH281862 11.408 0.297 13.379 0.0795 0.4816 -0.0522 41763TIP3 H181863 11.411 0.220 13.322 -0.6559 1.3051 -1.2682 41763TIP3 H281864 11.500 0.316 13.397 0.3252 0.0386 -0.7740 41764TIP3 OH281865 5.732 7.682 12.586 -0.2278 0.1760 0.3796 41764TIP3 H181866 5.823 7.708 12.598 -0.7942 1.7578 1.6437 41764TIP3 H281867 5.709 7.714 12.499 0.5539 -0.7488 -0.1932 41765TIP3 OH281868 10.033 7.103 0.092 0.0265 0.2366 -0.2299 41765TIP3 H181869 10.022 7.127 0.184 0.8712 1.7368 -0.4786 41765TIP3 H281870 10.090 7.171 0.057 0.2880 -0.7053 -1.7052 41766TIP3 OH281871 1.936 10.194 3.532 -0.8253 -0.0053 0.3075 41766TIP3 H181872 1.898 10.167 3.448 1.5654 0.5314 -1.0453 41766TIP3 H281873 1.973 10.114 3.568 -0.8213 -0.0197 0.2717 41767TIP3 OH281874 6.031 11.155 2.390 0.0226 1.0901 0.0149 41767TIP3 H181875 6.110 11.156 2.336 -1.4847 1.0599 -2.3451 41767TIP3 H281876 5.980 11.230 2.359 -0.3181 1.9777 2.4776 41768TIP3 OH281877 10.460 10.805 11.018 -0.1500 -0.7115 -0.6463 41768TIP3 H181878 10.444 10.711 11.004 -3.0237 -0.4172 -0.0162 41768TIP3 H281879 10.403 10.849 10.955 -0.0025 0.5869 0.0941 41769TIP3 OH281880 8.508 10.119 2.461 -0.0659 0.2389 -0.3367 41769TIP3 H181881 8.531 10.155 2.375 2.7305 -0.4169 0.0461 41769TIP3 H281882 8.518 10.192 2.521 -1.3469 0.5274 -0.4602 41770TIP3 OH281883 11.565 6.122 2.044 -0.3741 -0.3447 0.5185 41770TIP3 H181884 11.565 6.179 1.967 -3.3253 1.3225 1.5867 41770TIP3 H281885 11.645 6.070 2.036 1.4488 2.5110 -1.5824 41771TIP3 OH281886 11.437 8.353 13.347 -0.2831 -0.3056 -0.6691 41771TIP3 H181887 11.449 8.368 13.253 0.8165 0.0802 -0.4829 41771TIP3 H281888 11.372 8.283 13.352 -0.1183 -0.5508 -1.7254 41772TIP3 OH281889 2.148 8.773 12.354 0.0231 0.0707 0.6296 41772TIP3 H181890 2.181 8.765 12.443 -0.6098 0.2706 0.8855 41772TIP3 H281891 2.115 8.686 12.333 2.6419 -0.7736 -0.4332 41773TIP3 OH281892 1.528 3.230 1.878 0.1918 -0.3951 0.3884 41773TIP3 H181893 1.604 3.183 1.910 0.0010 -0.6213 0.5163 41773TIP3 H281894 1.528 3.215 1.783 0.1824 -0.5759 0.4171 41774TIP3 OH281895 5.855 3.996 4.248 -0.1677 1.0168 -0.3219 41774TIP3 H181896 5.838 3.967 4.338 0.2096 -2.0215 -1.1182 41774TIP3 H281897 5.915 4.070 4.258 1.5957 -0.5611 1.9568 41775TIP3 OH281898 7.138 7.437 10.000 0.2155 0.1939 -0.0600 41775TIP3 H181899 7.191 7.359 9.983 1.0824 1.2143 -2.5266 41775TIP3 H281900 7.050 7.403 10.015 0.4242 -1.2765 -1.7566 41776TIP3 OH281901 5.041 10.800 0.574 0.2037 -0.8299 -0.3140 41776TIP3 H181902 5.012 10.709 0.582 0.4442 -0.9261 -0.5268 41776TIP3 H281903 5.027 10.837 0.661 -1.0433 -0.7266 -0.5471 41777TIP3 OH281904 7.968 10.801 9.549 -0.2728 -0.4354 0.8644 41777TIP3 H181905 7.900 10.742 9.517 2.4065 -2.0563 -2.4652 41777TIP3 H281906 8.042 10.745 9.570 2.4076 1.5118 -2.4149 41778TIP3 OH281907 3.281 6.783 0.822 0.2094 0.0359 0.0234 41778TIP3 H181908 3.281 6.823 0.909 2.6329 1.0005 -0.3267 41778TIP3 H281909 3.256 6.854 0.763 2.2816 0.4915 -0.3782 41779TIP3 OH281910 3.802 7.442 13.574 0.2492 -0.1136 0.1992 41779TIP3 H181911 3.860 7.485 13.638 -0.5205 0.0404 0.8053 41779TIP3 H281912 3.753 7.379 13.625 1.1359 -1.5342 -0.6387 41780TIP3 OH281913 7.417 3.249 4.038 0.3723 0.4353 0.7615 41780TIP3 H181914 7.346 3.238 3.975 1.5533 0.6403 -0.6533 41780TIP3 H281915 7.378 3.297 4.111 -0.7744 1.1263 -0.2855 41781TIP3 OH281916 3.401 7.288 4.511 -0.0016 0.2886 0.0544 41781TIP3 H181917 3.370 7.280 4.421 2.2529 -2.5073 -0.6057 41781TIP3 H281918 3.480 7.341 4.505 0.6734 -0.6764 0.2090 41782TIP3 OH281919 5.224 0.172 13.535 -0.1567 -0.1405 0.5628 41782TIP3 H181920 5.282 0.137 13.468 2.6145 0.0233 2.6978 41782TIP3 H281921 5.185 0.250 13.495 0.9532 -0.3563 -1.0297 41783TIP3 OH281922 5.045 1.352 2.690 -0.1892 -0.2562 0.5900 41783TIP3 H181923 5.007 1.396 2.614 0.2195 0.6522 0.8975 41783TIP3 H281924 5.081 1.423 2.743 1.8979 -1.0453 0.3222 41784TIP3 OH281925 10.447 6.773 2.491 0.4703 -0.4538 0.7264 41784TIP3 H181926 10.528 6.730 2.517 0.7766 -1.2367 -1.3529 41784TIP3 H281927 10.473 6.862 2.467 1.0485 -1.1740 -1.4851 41785TIP3 OH281928 1.747 10.232 0.289 0.2364 -0.8732 0.0216 41785TIP3 H181929 1.775 10.291 0.219 3.6090 -1.2608 0.8805 41785TIP3 H281930 1.675 10.278 0.332 1.5686 1.8650 -0.4586 41786TIP3 OH281931 7.355 1.634 2.814 -0.1491 0.1408 -0.3777 41786TIP3 H181932 7.358 1.651 2.720 -0.2437 1.1434 -0.2105 41786TIP3 H281933 7.400 1.709 2.853 0.4325 -0.5717 0.3507 41787TIP3 OH281934 8.296 9.731 12.848 0.4292 -0.0548 0.0123 41787TIP3 H181935 8.290 9.687 12.933 1.3743 -0.1849 0.0249 41787TIP3 H281936 8.247 9.675 12.788 1.3963 -1.0110 0.0833 41788TIP3 OH281937 3.784 4.017 3.136 -0.1982 -0.3022 -0.3823 41788TIP3 H181938 3.787 4.071 3.057 -1.2017 -0.0904 -0.2872 41788TIP3 H281939 3.705 3.965 3.127 0.6414 -1.6215 -0.3679 41789TIP3 OH281940 3.444 2.647 3.136 -0.4857 0.2182 0.0274 41789TIP3 H181941 3.521 2.686 3.178 1.9051 -0.1326 -3.5046 41789TIP3 H281942 3.444 2.556 3.165 -0.3650 0.5462 1.0764 41790TIP3 OH281943 6.989 0.783 4.426 -0.1587 -0.0732 -0.5288 41790TIP3 H181944 7.015 0.865 4.468 0.0429 0.1119 -1.0093 41790TIP3 H281945 6.897 0.795 4.404 0.2291 0.6075 -1.9191 41791TIP3 OH281946 8.260 0.671 0.816 -0.5260 0.1891 0.1596 41791TIP3 H181947 8.193 0.626 0.765 0.2308 -0.6362 -0.1428 41791TIP3 H281948 8.221 0.755 0.838 -1.5739 -0.1853 -0.1875 41792TIP3 OH281949 4.238 10.694 4.489 0.3979 -0.1934 0.3568 41792TIP3 H181950 4.169 10.670 4.427 0.4667 1.4540 -0.4194 41792TIP3 H281951 4.198 10.760 4.545 1.0226 0.0046 0.5834 41793TIP3 OH281952 8.977 0.293 4.721 -0.0633 -0.1991 0.2651 41793TIP3 H181953 9.011 0.309 4.809 2.4303 -2.6436 -0.1221 41793TIP3 H281954 8.902 0.236 4.735 1.6819 -2.4933 0.8153 41794TIP3 OH281955 8.242 5.777 3.591 -0.1645 0.5381 -0.5718 41794TIP3 H181956 8.151 5.800 3.612 -0.1213 1.3700 -1.2352 41794TIP3 H281957 8.276 5.738 3.672 -0.6030 1.7888 0.2415 41795TIP3 OH281958 5.898 5.506 2.748 -0.7017 0.0079 0.0605 41795TIP3 H181959 5.945 5.555 2.815 -0.2415 -1.6611 0.9880 41795TIP3 H281960 5.953 5.512 2.670 0.3699 -0.7241 0.7372 41796TIP3 OH281961 5.254 10.626 3.488 0.4230 0.1854 0.0259 41796TIP3 H181962 5.191 10.633 3.417 -1.6802 -0.0521 1.7756 41796TIP3 H281963 5.291 10.538 3.478 -0.7237 -0.2987 -0.1063 41797TIP3 OH281964 2.267 6.508 1.516 0.0923 0.7089 0.3792 41797TIP3 H181965 2.214 6.434 1.545 2.1602 -0.7747 0.5441 41797TIP3 H281966 2.283 6.492 1.423 -0.5749 1.6827 0.0872 41798TIP3 OH281967 7.259 8.745 4.573 0.6507 0.4157 0.3408 41798TIP3 H181968 7.182 8.704 4.614 0.3140 2.1930 1.6038 41798TIP3 H281969 7.224 8.791 4.497 0.9760 -1.2649 -0.8725 41799TIP3 OH281970 2.601 4.783 1.667 -0.2147 0.1823 -0.0471 41799TIP3 H181971 2.692 4.778 1.699 -0.5903 1.3749 1.3348 41799TIP3 H281972 2.548 4.781 1.747 -1.4199 -0.3527 -0.8332 41800TIP3 OH281973 10.979 5.233 2.952 -0.0380 0.5277 0.4281 41800TIP3 H181974 10.940 5.182 3.023 0.6620 2.2944 2.1602 41800TIP3 H281975 11.068 5.200 2.944 -1.0703 -2.0097 -2.0501 41801TIP3 OH281976 7.503 0.657 4.128 -0.2288 0.7616 0.0498 41801TIP3 H181977 7.462 0.669 4.213 -1.0118 1.6140 -0.4363 41801TIP3 H281978 7.435 0.678 4.064 -0.2079 -1.5984 -0.8434 41802TIP3 OH281979 8.094 3.920 11.243 0.2784 -0.1231 -0.0174 41802TIP3 H181980 8.063 3.917 11.152 0.3035 2.2843 -0.1686 41802TIP3 H281981 8.042 3.989 11.284 0.3584 -1.0722 1.8008 41803TIP3 OH281982 5.536 11.055 4.065 0.2437 -0.3136 -0.1739 41803TIP3 H181983 5.495 11.039 4.150 0.3698 -0.3205 -0.1132 41803TIP3 H281984 5.630 11.055 4.084 0.2718 -0.3089 -0.3123 41804TIP3 OH281985 8.380 7.844 1.692 -0.1318 -0.2067 -0.1481 41804TIP3 H181986 8.322 7.883 1.758 -0.8011 0.5193 -1.1387 41804TIP3 H281987 8.459 7.899 1.694 0.5468 -1.1552 1.1520 41805TIP3 OH281988 6.917 8.312 3.691 -0.5078 -0.2603 -0.3247 41805TIP3 H181989 6.907 8.322 3.596 0.1689 0.8116 -0.3094 41805TIP3 H281990 6.971 8.234 3.702 0.4691 0.3089 -0.9062 41806TIP3 OH281991 4.516 8.821 1.442 0.2989 -0.6901 -0.0558 41806TIP3 H181992 4.585 8.803 1.378 0.8513 0.7180 0.1033 41806TIP3 H281993 4.557 8.810 1.527 0.4855 0.5852 0.0422 41807TIP3 OH281994 4.545 8.286 1.860 -0.1411 -0.6777 0.0645 41807TIP3 H181995 4.483 8.357 1.878 1.0502 0.5405 -0.4255 41807TIP3 H281996 4.510 8.211 1.908 -1.7943 0.0507 0.0825 41808TIP3 OH281997 9.548 5.881 0.869 -0.0968 0.4055 -0.1851 41808TIP3 H181998 9.601 5.931 0.806 -0.8281 -0.4782 -1.5231 41808TIP3 H281999 9.513 5.948 0.928 1.7879 1.1061 0.2354 41809TIP3 OH282000 10.642 6.720 13.418 -0.0588 -0.1693 -0.1553 41809TIP3 H182001 10.596 6.687 13.495 0.3928 -0.0089 0.1853 41809TIP3 H282002 10.609 6.809 13.406 0.3308 0.0277 0.2264 41810TIP3 OH282003 8.480 8.572 0.080 0.3278 0.1348 -0.3493 41810TIP3 H182004 8.536 8.542 0.152 0.9637 1.4783 -0.2585 41810TIP3 H282005 8.403 8.516 0.085 0.9163 -0.6235 0.5943 41811TIP3 OH282006 9.929 8.748 4.979 -0.0973 -0.2834 0.3559 41811TIP3 H182007 9.984 8.741 4.900 -0.5856 0.8170 -0.1032 41811TIP3 H282008 9.847 8.707 4.954 0.5852 -2.1925 1.1402 41812TIP3 OH282009 8.397 3.241 11.763 -0.4880 -0.2395 0.6229 41812TIP3 H182010 8.365 3.162 11.807 -2.3566 1.0977 1.8301 41812TIP3 H282011 8.410 3.304 11.834 1.1618 0.5033 -0.2875 41813TIP3 OH282012 4.292 7.767 2.420 -0.1915 -0.6512 0.3543 41813TIP3 H182013 4.314 7.846 2.470 -1.1938 -0.3950 0.4097 41813TIP3 H282014 4.326 7.785 2.332 2.2914 -1.4338 1.0726 41814TIP3 OH282015 2.296 11.544 4.586 0.1378 0.2443 0.6374 41814TIP3 H182016 2.308 11.470 4.645 0.2487 -2.2777 -2.2700 41814TIP3 H282017 2.384 11.578 4.570 0.4354 -0.7845 -0.0248 41815TIP3 OH282018 0.401 5.615 2.845 -0.0822 0.4921 -0.0473 41815TIP3 H182019 0.326 5.673 2.831 0.9707 1.5920 -1.4947 41815TIP3 H282020 0.405 5.562 2.765 1.4010 1.3259 -0.5501 41816TIP3 OH282021 4.114 4.585 9.671 0.2618 -0.3214 -0.2117 41816TIP3 H182022 4.174 4.640 9.722 0.0790 0.7950 -1.1732 41816TIP3 H282023 4.086 4.517 9.733 1.6424 -0.2090 0.5665 41817TIP3 OH282024 8.415 0.306 0.957 0.0566 0.2027 -0.0220 41817TIP3 H182025 8.347 0.365 0.991 0.1813 -0.1941 0.9365 41817TIP3 H282026 8.394 0.221 0.994 0.7604 -0.0423 -0.1650 41818TIP3 OH282027 2.449 4.408 3.613 0.6126 0.7447 0.4553 41818TIP3 H182028 2.488 4.464 3.545 0.3277 -1.0641 -1.2707 41818TIP3 H282029 2.524 4.371 3.659 0.8122 1.4913 0.7617 41819TIP3 OH282030 10.833 7.494 0.114 -0.1169 -0.3597 -0.3940 41819TIP3 H182031 10.804 7.557 0.048 -0.0052 0.3113 0.1764 41819TIP3 H282032 10.923 7.521 0.135 -0.4052 -0.0960 0.5579 41820TIP3 OH282033 11.222 11.301 3.503 -0.1236 -0.1775 -0.6620 41820TIP3 H182034 11.184 11.341 3.581 0.1207 1.4731 -1.3565 41820TIP3 H282035 11.289 11.363 3.475 -0.2682 -0.6975 -2.2311 41821TIP3 OH282036 0.636 7.887 10.178 -0.0476 -0.0215 0.7941 41821TIP3 H182037 0.701 7.954 10.197 0.6958 -0.6625 0.5555 41821TIP3 H282038 0.590 7.874 10.261 -0.7611 1.3443 0.6512 41822TIP3 OH282039 1.872 6.375 1.738 -0.0192 0.0864 -0.7146 41822TIP3 H182040 1.864 6.447 1.801 0.1672 1.2566 -1.9888 41822TIP3 H282041 1.804 6.313 1.764 1.3500 -0.4787 1.8753 41823TIP3 OH282042 10.652 9.073 4.391 -1.0263 -0.5128 -0.4622 41823TIP3 H182043 10.569 9.109 4.358 -0.9923 0.0567 0.0741 41823TIP3 H282044 10.681 9.135 4.457 -0.3476 -0.9024 -0.3884 41824TIP3 OH282045 4.831 9.162 2.710 -0.0735 -0.5736 0.0381 41824TIP3 H182046 4.840 9.073 2.744 1.4684 -0.4788 -0.0211 41824TIP3 H282047 4.837 9.152 2.615 -2.5728 -0.6470 -0.1786 41825TIP3 OH282048 4.518 6.734 1.950 0.0245 0.1081 -0.0647 41825TIP3 H182049 4.501 6.658 1.894 -0.5994 -0.1636 0.4782 41825TIP3 H282050 4.542 6.696 2.035 -0.7943 0.5013 0.3552 41826TIP3 OH282051 3.389 8.417 9.754 0.2116 0.8159 -0.2621 41826TIP3 H182052 3.424 8.335 9.788 -0.2778 0.1344 -1.3450 41826TIP3 H282053 3.306 8.428 9.800 0.3694 0.8082 0.0274 41827TIP3 OH282054 10.505 9.470 3.767 0.6293 -0.5128 0.7433 41827TIP3 H182055 10.548 9.394 3.807 -1.0893 -1.7351 0.3946 41827TIP3 H282056 10.435 9.432 3.714 -0.2544 1.3321 0.5274 41828TIP3 OH282057 0.944 6.403 9.771 0.0586 -0.2838 -0.4203 41828TIP3 H182058 0.919 6.479 9.718 -0.5526 -0.8428 -0.9395 41828TIP3 H282059 0.879 6.401 9.841 1.6291 1.2664 1.2288 41829TIP3 OH282060 0.448 10.993 1.228 0.5532 0.1541 -0.1335 41829TIP3 H182061 0.542 10.975 1.234 0.2190 -1.5488 0.5669 41829TIP3 H282062 0.413 10.964 1.312 -1.0341 -2.3791 -1.5238 41830TIP3 OH282063 11.000 0.521 4.830 0.1026 0.0431 -0.1360 41830TIP3 H182064 10.969 0.431 4.820 2.2640 -0.6732 -0.8339 41830TIP3 H282065 11.083 0.513 4.877 0.1351 1.7190 0.1600 41831TIP3 OH282066 10.540 8.485 1.791 -0.1624 0.2446 -0.2274 41831TIP3 H182067 10.486 8.411 1.818 -0.1957 0.2184 -0.3647 41831TIP3 H282068 10.494 8.562 1.825 -0.4351 0.2413 -0.5858 41832TIP3 OH282069 10.385 2.588 10.533 -0.0654 0.0680 -0.6051 41832TIP3 H182070 10.386 2.629 10.620 0.1854 -0.4211 -0.3743 41832TIP3 H282071 10.355 2.499 10.549 -0.2995 0.0635 -1.0631 41833TIP3 OH282072 9.670 3.588 1.158 -0.0943 -0.2623 -0.6681 41833TIP3 H182073 9.641 3.567 1.247 -0.2727 -0.7830 -0.8436 41833TIP3 H282074 9.590 3.588 1.106 0.0255 -0.0985 -0.8522 41834TIP3 OH282075 7.477 3.523 2.384 0.2749 -0.3955 -0.1113 41834TIP3 H182076 7.494 3.552 2.294 -1.9682 -0.4799 -0.6230 41834TIP3 H282077 7.540 3.453 2.399 1.2177 0.1602 -1.3348 41835TIP3 OH282078 0.391 9.775 9.078 -0.2295 0.8286 -0.3521 41835TIP3 H182079 0.456 9.705 9.071 -0.8022 0.0927 1.2112 41835TIP3 H282080 0.441 9.851 9.110 -0.1351 0.2400 0.9429 41836TIP3 OH282081 6.083 9.534 13.026 -0.4835 -0.1974 -0.1910 41836TIP3 H182082 6.037 9.450 13.027 -0.2941 -0.3013 0.0623 41836TIP3 H282083 6.071 9.569 13.115 1.0468 -0.8585 0.3233 41837TIP3 OH282084 4.283 0.487 12.167 -0.4261 -0.1091 0.6936 41837TIP3 H182085 4.314 0.449 12.085 -1.7379 -0.9568 0.5548 41837TIP3 H282086 4.281 0.581 12.151 0.0050 -0.2088 0.0047 41838TIP3 OH282087 0.958 5.853 3.369 0.1047 1.2935 -0.0297 41838TIP3 H182088 0.869 5.820 3.359 0.4200 0.2716 0.4306 41838TIP3 H282089 0.995 5.850 3.281 -1.1436 4.3345 -0.8091 41839TIP3 OH282090 2.126 7.650 11.955 0.1333 -0.2240 0.6768 41839TIP3 H182091 2.172 7.658 12.039 -1.0029 -0.1117 1.3187 41839TIP3 H282092 2.183 7.694 11.892 0.5512 0.5713 1.5776 41840TIP3 OH282093 8.095 4.144 2.736 -0.2961 0.4514 0.7111 41840TIP3 H182094 8.053 4.064 2.704 3.1706 -2.3332 2.5085 41840TIP3 H282095 8.115 4.194 2.656 1.4074 -2.6639 -1.0027 41841TIP3 OH282096 3.746 8.705 0.957 -0.0996 -0.6902 -0.4411 41841TIP3 H182097 3.741 8.671 0.868 1.2905 -1.0904 -0.3938 41841TIP3 H282098 3.733 8.800 0.948 1.7560 -0.4738 -1.3206 41842TIP3 OH282099 5.013 8.412 3.830 -0.2914 -0.6074 -0.0447 41842TIP3 H182100 5.070 8.482 3.799 -1.4092 0.4198 0.1423 41842TIP3 H282101 4.978 8.444 3.913 -1.1931 -1.1786 -0.1889 41843TIP3 OH282102 9.241 7.114 3.070 -0.5807 -0.4357 0.0966 41843TIP3 H182103 9.310 7.114 3.137 -2.4089 -1.5112 2.1192 41843TIP3 H282104 9.243 7.202 3.033 0.8310 0.0425 1.2315 41844TIP3 OH282105 0.598 2.079 3.657 0.1574 0.0351 -0.5235 41844TIP3 H182106 0.650 2.011 3.700 1.2464 0.5664 -0.9666 41844TIP3 H282107 0.562 2.035 3.580 3.1281 0.5836 -2.3879 41845TIP3 OH282108 8.145 9.603 4.370 0.4921 0.0226 -0.8273 41845TIP3 H182109 8.101 9.520 4.352 -0.4874 0.0515 1.1146 41845TIP3 H282110 8.135 9.654 4.290 -3.5665 0.2076 -0.4113 41846TIP3 OH282111 11.289 9.650 12.143 0.1060 -0.6785 -0.4942 41846TIP3 H182112 11.200 9.685 12.147 0.8225 1.2271 0.0115 41846TIP3 H282113 11.343 9.725 12.117 1.6623 -1.6212 -0.1224 41847TIP3 OH282114 5.237 10.371 3.965 -0.3856 0.2804 0.3390 41847TIP3 H182115 5.325 10.339 3.985 -1.2507 -1.4736 1.6004 41847TIP3 H282116 5.233 10.457 4.005 0.6668 0.2714 0.4938 41848TIP3 OH282117 5.002 4.694 3.854 -0.2891 0.3491 -0.9017 41848TIP3 H182118 5.050 4.638 3.794 -0.4556 0.6107 -1.2809 41848TIP3 H282119 4.913 4.698 3.817 -0.2914 0.8173 -0.8486 41849TIP3 OH282120 7.934 5.051 3.396 0.7967 0.2012 -0.4561 41849TIP3 H182121 7.928 5.107 3.474 -1.0724 -0.4209 -0.0986 41849TIP3 H282122 8.014 5.000 3.410 1.3196 1.1774 0.2909 41850TIP3 OH282123 5.770 0.526 0.065 0.3820 0.1346 0.0576 41850TIP3 H182124 5.829 0.599 0.046 -0.3551 0.6077 -0.4730 41850TIP3 H282125 5.822 0.465 0.117 0.8384 1.3015 0.9991 41851TIP3 OH282126 9.545 7.738 9.979 -0.3909 -0.3369 0.2800 41851TIP3 H182127 9.563 7.644 9.971 -2.3083 -0.8036 0.8647 41851TIP3 H282128 9.450 7.743 9.989 -0.2715 1.6427 0.7852 41852TIP3 OH282129 6.162 9.761 12.753 0.4772 -0.6334 -0.2347 41852TIP3 H182130 6.189 9.699 12.684 1.6461 0.0591 -0.4198 41852TIP3 H282131 6.226 9.749 12.822 0.2701 -0.1528 0.0426 41853TIP3 OH282132 0.543 5.752 3.161 0.5396 -0.2725 0.0916 41853TIP3 H182133 0.491 5.672 3.170 0.1265 -0.0408 -0.2371 41853TIP3 H282134 0.481 5.819 3.133 1.2649 -0.3194 -1.7513 41854TIP3 OH282135 10.986 6.300 4.294 0.6836 -0.2938 -0.0911 41854TIP3 H182136 10.895 6.290 4.320 0.8386 -0.0647 0.5685 41854TIP3 H282137 10.988 6.273 4.202 0.0077 -0.5711 -0.0334 41855TIP3 OH282138 11.493 11.499 12.257 -0.8542 -0.0525 0.1207 41855TIP3 H182139 11.446 11.567 12.307 0.7430 0.2692 1.2720 41855TIP3 H282140 11.555 11.548 12.203 -1.3149 -0.5026 -0.8281 41856TIP3 OH282141 4.423 11.155 1.210 0.1351 0.1860 -0.1581 41856TIP3 H182142 4.415 11.067 1.246 -2.5542 0.1541 -0.6134 41856TIP3 H282143 4.443 11.141 1.117 -1.1297 -0.0482 -0.4287 41857TIP3 OH282144 3.951 7.337 10.727 0.4835 -0.1370 -0.2663 41857TIP3 H182145 3.890 7.268 10.703 0.7628 -0.4450 -0.1075 41857TIP3 H282146 4.001 7.354 10.647 -0.3718 0.7045 -0.6234 41858TIP3 OH282147 9.482 8.203 1.598 1.0667 -0.3463 -0.3331 41858TIP3 H182148 9.479 8.207 1.503 0.1715 -0.6180 -0.3260 41858TIP3 H282149 9.394 8.229 1.626 1.3528 -0.1665 0.4210 41859TIP3 OH282150 9.562 6.240 1.226 -0.5426 -0.0374 0.1605 41859TIP3 H182151 9.562 6.162 1.281 0.4649 2.5140 4.1937 41859TIP3 H282152 9.576 6.313 1.287 0.1911 3.2198 -3.4847 41860TIP3 OH282153 7.153 3.804 2.153 -0.3735 0.3161 0.3213 41860TIP3 H182154 7.186 3.752 2.226 -0.5554 -0.2623 0.0025 41860TIP3 H282155 7.213 3.878 2.146 -0.5477 0.5589 1.2628 41861TIP3 OH282156 3.340 5.650 0.902 -0.2995 0.2015 0.2180 41861TIP3 H182157 3.407 5.640 0.834 -0.0325 -0.7652 0.6039 41861TIP3 H282158 3.269 5.592 0.874 0.1840 -0.9056 1.1896 41862TIP3 OH282159 5.009 11.045 0.948 -0.1601 -0.0451 0.0572 41862TIP3 H182160 5.010 11.140 0.948 -0.1357 -0.0167 1.8337 41862TIP3 H282161 5.095 11.020 0.914 -0.7006 0.4979 -1.8812 41863TIP3 OH282162 6.950 11.498 5.100 -0.0870 0.1756 1.0844 41863TIP3 H182163 7.006 11.568 5.135 -0.7938 0.9420 0.7377 41863TIP3 H282164 6.911 11.536 5.021 2.2254 -1.8583 -1.1802 41864TIP3 OH282165 1.260 6.529 12.035 -0.1093 -0.5972 -0.1656 41864TIP3 H182166 1.273 6.493 12.123 -0.9573 0.4724 0.4134 41864TIP3 H282167 1.338 6.583 12.021 -0.3870 -0.0692 0.2928 41865TIP3 OH282168 9.518 9.527 0.551 0.0954 -0.3978 -0.8075 41865TIP3 H182169 9.424 9.542 0.539 0.3213 0.2083 -1.9057 41865TIP3 H282170 9.551 9.608 0.589 0.4445 0.0179 -1.9657 41866TIP3 OH282171 1.935 3.939 2.307 0.3594 -0.0020 -0.0087 41866TIP3 H182172 1.989 3.861 2.296 -0.5842 -0.6189 -0.3469 41866TIP3 H282173 1.987 3.996 2.364 0.9633 -0.9657 0.4330 41867TIP3 OH282174 0.869 8.102 1.971 -0.3021 -0.2623 0.1012 41867TIP3 H182175 0.859 8.026 1.914 0.1249 0.2308 -0.6577 41867TIP3 H282176 0.953 8.141 1.945 0.5087 -0.6974 1.9053 41868TIP3 OH282177 6.535 3.061 2.982 -0.2690 0.0851 -0.5739 41868TIP3 H182178 6.567 3.064 2.892 -1.3225 1.0218 -0.9482 41868TIP3 H282179 6.447 3.098 2.977 -0.9993 -1.3758 0.5844 41869TIP3 OH282180 6.670 6.110 1.895 -0.5731 0.5981 -0.0316 41869TIP3 H182181 6.713 6.040 1.944 -0.2835 0.4985 -0.4251 41869TIP3 H282182 6.675 6.187 1.952 -1.8387 0.0540 0.8667 41870TIP3 OH282183 9.585 11.052 0.540 0.2930 0.2981 -0.1885 41870TIP3 H182184 9.641 11.010 0.605 -0.1261 0.0553 0.0231 41870TIP3 H282185 9.640 11.060 0.462 -0.0450 -2.0352 -0.7444 41871TIP3 OH282186 5.413 8.436 2.923 0.1810 0.2545 0.5081 41871TIP3 H182187 5.348 8.504 2.905 -0.6501 -0.4628 0.6948 41871TIP3 H282188 5.492 8.484 2.948 -0.5429 1.1500 1.1750 41872TIP3 OH282189 4.127 8.233 1.121 -0.1909 0.7434 0.0874 41872TIP3 H182190 4.141 8.235 1.027 -2.4011 0.0096 -0.3184 41872TIP3 H282191 4.034 8.252 1.132 -0.1935 -0.1379 2.0398 41873TIP3 OH282192 0.082 6.507 12.282 0.4144 -0.1136 -0.8408 41873TIP3 H182193 0.101 6.494 12.374 -0.3944 -1.0303 -0.7771 41873TIP3 H282194 -0.011 6.483 12.273 0.3921 0.2786 -1.8273 41874TIP3 OH282195 2.034 8.186 9.429 -0.6230 -0.0918 0.7647 41874TIP3 H182196 2.086 8.250 9.475 -2.0679 0.7059 1.3606 41874TIP3 H282197 2.041 8.106 9.481 -1.3931 0.5070 1.8226 41875TIP3 OH282198 9.185 4.089 3.124 0.4881 0.0132 0.9059 41875TIP3 H182199 9.181 3.997 3.096 0.6513 0.4635 -0.6832 41875TIP3 H282200 9.093 4.113 3.138 0.3268 -0.0102 -0.0427 41876TIP3 OH282201 8.231 5.546 11.470 -0.9490 0.4824 -0.4801 41876TIP3 H182202 8.154 5.497 11.444 -1.0009 0.1711 0.2269 41876TIP3 H282203 8.262 5.503 11.550 -0.8257 1.4073 -0.0050 41877TIP3 OH282204 1.717 9.812 4.134 -0.7890 0.0669 -0.7522 41877TIP3 H182205 1.661 9.753 4.084 -1.6515 0.5511 -0.3702 41877TIP3 H282206 1.680 9.899 4.119 -1.1052 0.2113 0.7740 41878TIP3 OH282207 7.617 3.995 2.984 0.2498 0.1932 -0.2243 41878TIP3 H182208 7.623 3.956 3.071 2.7137 0.0557 -0.3787 41878TIP3 H282209 7.554 3.941 2.937 -0.7318 -0.0340 1.3101 41879TIP3 OH282210 0.582 7.194 12.355 -0.2061 0.2338 -0.3757 41879TIP3 H182211 0.615 7.200 12.445 0.0162 -0.2506 -0.4244 41879TIP3 H282212 0.582 7.285 12.324 0.2843 0.3360 -0.0924 41880TIP3 OH282213 1.118 7.446 2.248 0.1049 -0.5357 0.4580 41880TIP3 H182214 1.079 7.362 2.270 0.1238 -1.4377 -2.5360 41880TIP3 H282215 1.070 7.476 2.171 1.3547 1.2695 0.3086 41881TIP3 OH282216 4.908 6.646 1.147 0.0900 -0.2276 0.1153 41881TIP3 H182217 4.901 6.665 1.053 0.7490 2.7784 0.5470 41881TIP3 H282218 4.901 6.551 1.153 -2.7629 -0.3771 -2.6967 41882TIP3 OH282219 10.579 10.380 0.255 0.0024 0.2149 -0.3941 41882TIP3 H182220 10.663 10.426 0.246 0.1862 0.1049 0.7296 41882TIP3 H282221 10.514 10.443 0.223 -0.0299 2.2806 3.1891 41883TIP3 OH282222 10.642 3.205 3.415 0.2333 0.0928 0.6554 41883TIP3 H182223 10.642 3.298 3.390 -0.1710 0.2144 1.0900 41883TIP3 H282224 10.553 3.188 3.446 0.3299 -0.4184 0.6631 41884TIP3 OH282225 1.818 5.066 3.132 -0.3548 -0.2288 0.5906 41884TIP3 H182226 1.793 5.159 3.127 -0.4245 -0.2836 -0.4433 41884TIP3 H282227 1.911 5.067 3.154 -0.4706 0.0726 1.0725 41885TIP3 OH282228 8.436 9.076 3.313 -0.3501 0.2509 0.1139 41885TIP3 H182229 8.406 8.985 3.314 0.7314 -0.1750 -1.6394 41885TIP3 H282230 8.482 9.087 3.396 1.7469 -1.6515 -0.7039 41886TIP3 OH282231 9.385 3.583 0.718 -0.5283 0.3292 0.0507 41886TIP3 H182232 9.373 3.495 0.753 -1.2549 0.3879 -0.0411 41886TIP3 H282233 9.439 3.570 0.640 -0.1752 0.0283 0.3412 41887TIP3 OH282234 9.742 0.539 13.533 -0.0073 -0.6643 -0.0082 41887TIP3 H182235 9.678 0.609 13.521 1.5746 1.3679 2.4246 41887TIP3 H282236 9.807 0.553 13.465 -0.7392 -1.1358 -0.8375 41888TIP3 OH282237 4.101 8.243 11.399 0.5465 0.5847 -0.1732 41888TIP3 H182238 4.042 8.308 11.436 -3.1608 -1.7924 -1.3991 41888TIP3 H282239 4.171 8.294 11.358 -1.0550 3.6260 0.6058 41889TIP3 OH282240 10.433 10.497 4.313 0.2441 -0.1542 -0.4255 41889TIP3 H182241 10.392 10.413 4.293 -1.8884 1.0043 -1.3234 41889TIP3 H282242 10.436 10.499 4.409 -1.8474 -0.3418 -0.3065 41890TIP3 OH282243 5.260 3.494 11.387 -0.1786 0.0481 -0.4295 41890TIP3 H182244 5.272 3.495 11.482 -1.2273 0.0978 -0.2861 41890TIP3 H282245 5.189 3.432 11.372 -0.8669 0.9632 -1.0737 41891TIP3 OH282246 8.620 8.955 4.466 -0.1287 -0.1700 0.2514 41891TIP3 H182247 8.681 8.995 4.527 -0.9480 -0.7027 1.4657 41891TIP3 H282248 8.674 8.896 4.413 0.4395 -0.5077 1.1889 41892TIP3 OH282249 10.666 7.031 3.486 -0.1065 0.4218 -0.2546 41892TIP3 H182250 10.618 7.006 3.565 0.6530 -0.2043 0.0211 41892TIP3 H282251 10.657 7.126 3.482 -0.3411 0.4391 0.4675 41893TIP3 OH282252 11.363 2.220 2.578 -0.2076 -0.2999 -0.8327 41893TIP3 H182253 11.392 2.311 2.579 0.9873 -0.6541 0.9517 41893TIP3 H282254 11.372 2.193 2.486 0.8559 0.9342 -1.1232 41894TIP3 OH282255 7.253 10.151 3.858 -0.1083 -0.2078 -0.1332 41894TIP3 H182256 7.332 10.153 3.912 -0.6109 2.1805 0.6400 41894TIP3 H282257 7.271 10.212 3.787 -0.9237 -0.3538 -0.4756 41895TIP3 OH282258 0.654 3.575 1.799 0.4003 0.0838 0.0321 41895TIP3 H182259 0.701 3.642 1.749 -0.1374 1.1926 0.9776 41895TIP3 H282260 0.562 3.597 1.786 0.2028 -0.7964 -0.0666 41896TIP3 OH282261 11.084 6.939 12.607 -0.4323 0.0460 -0.4931 41896TIP3 H182262 11.087 6.984 12.691 1.3722 -1.0422 0.0758 41896TIP3 H282263 10.994 6.908 12.600 -0.8225 0.8557 0.6437 41897TIP3 OH282264 10.515 7.035 2.484 -0.2497 -0.4388 -0.0207 41897TIP3 H182265 10.499 7.073 2.571 1.2131 0.0907 0.0342 41897TIP3 H282266 10.455 7.082 2.426 1.6531 2.2264 0.0036 41898TIP3 OH282267 10.163 9.321 5.022 -0.5823 -0.2033 0.6116 41898TIP3 H182268 10.257 9.303 5.016 -0.9708 -2.4765 0.0446 41898TIP3 H282269 10.154 9.413 4.998 1.5215 0.1708 1.0640 41899TIP3 OH282270 7.195 10.831 10.639 0.3302 -0.0950 0.3654 41899TIP3 H182271 7.198 10.816 10.544 0.0392 -3.2361 0.7587 41899TIP3 H282272 7.107 10.865 10.654 0.6610 1.2766 -0.5243 41900TIP3 OH282273 6.409 11.000 1.553 0.0127 -0.0798 -0.7270 41900TIP3 H182274 6.319 11.019 1.530 0.0262 -1.3472 -2.0451 41900TIP3 H282275 6.431 10.923 1.499 0.7845 -1.9619 2.0621 41901TIP3 OH282276 6.971 5.361 3.285 -0.3952 -0.2778 0.6547 41901TIP3 H182277 6.978 5.427 3.353 -1.5236 0.3718 0.1602 41901TIP3 H282278 6.952 5.279 3.332 -0.0529 -0.0544 1.1867 41902TIP3 OH282279 7.290 5.930 4.132 -0.0059 -0.2949 0.0197 41902TIP3 H182280 7.274 5.905 4.223 -0.2830 -1.5893 -0.3728 41902TIP3 H282281 7.368 5.985 4.136 -1.0791 1.2315 1.2560 41903TIP3 OH282282 0.941 9.448 1.528 0.0563 -0.3615 0.8718 41903TIP3 H182283 0.862 9.492 1.559 0.6278 0.2278 1.5082 41903TIP3 H282284 0.942 9.466 1.434 0.4981 1.4045 1.1649 41904TIP3 OH282285 11.216 7.754 12.551 0.3243 0.6793 -0.4229 41904TIP3 H182286 11.178 7.777 12.636 0.1166 -1.2265 0.0329 41904TIP3 H282287 11.311 7.755 12.566 0.3161 -2.9701 0.8888 41905TIP3 OH282288 0.118 7.480 3.526 -0.0402 -0.4390 -0.2887 41905TIP3 H182289 0.157 7.527 3.599 0.4995 -1.3764 0.0280 41905TIP3 H282290 0.042 7.436 3.564 -0.7254 0.3805 -0.6503 41906TIP3 OH282291 10.472 7.359 3.691 0.2970 0.7640 -0.3419 41906TIP3 H182292 10.486 7.344 3.598 1.1137 -0.3428 -0.0523 41906TIP3 H282293 10.555 7.337 3.733 -0.5794 -0.5046 0.8353 41907TIP3 OH282294 9.451 5.257 4.356 -0.6327 0.6198 0.0123 41907TIP3 H182295 9.364 5.295 4.353 -1.2352 -0.7315 -1.6456 41907TIP3 H282296 9.459 5.221 4.444 -0.7018 2.9352 1.0317 41908TIP3 OH282297 0.185 7.058 10.643 0.2735 0.4200 0.3587 41908TIP3 H182298 0.118 6.989 10.646 -0.5955 1.2862 1.7077 41908TIP3 H282299 0.143 7.134 10.682 0.4871 2.3922 -2.8512 41909TIP3 OH282300 7.712 6.019 4.142 0.3154 -0.3166 -0.5481 41909TIP3 H182301 7.717 5.973 4.225 0.7698 -1.0715 -0.9843 41909TIP3 H282302 7.634 6.073 4.149 -1.2617 -2.4631 -0.6691 41910TIP3 OH282303 1.774 10.627 4.116 0.0562 -0.3719 -0.1808 41910TIP3 H182304 1.860 10.594 4.144 1.9212 2.3812 -2.2207 41910TIP3 H282305 1.791 10.671 4.033 -3.3329 0.4804 -0.5533 41911TIP3 OH282306 2.049 9.011 2.398 0.2680 0.3357 -0.5313 41911TIP3 H182307 2.108 9.075 2.438 0.7793 0.2872 -1.2024 41911TIP3 H282308 2.097 8.928 2.402 -0.1814 0.0888 -0.1381 41912TIP3 OH282309 6.927 10.393 3.885 -0.0539 -0.9548 0.1546 41912TIP3 H182310 6.897 10.320 3.831 2.0777 -0.8136 -1.3176 41912TIP3 H282311 6.847 10.426 3.927 -1.9881 -0.6172 -3.4256 41913TIP3 OH282312 7.868 8.722 4.112 -0.0800 0.1824 0.4290 41913TIP3 H182313 7.915 8.805 4.117 0.4717 -0.1863 1.8737 41913TIP3 H282314 7.937 8.656 4.105 -0.4773 -0.2300 0.3649 41914TIP3 OH282315 10.325 0.320 13.602 -0.2840 0.0243 0.4058 41914TIP3 H182316 10.298 0.407 13.575 0.7256 -0.1563 -1.3671 41914TIP3 H282317 10.297 0.263 13.530 -3.4627 -1.6633 2.7277 41915TIP3 OH282318 0.857 2.608 1.874 -0.4618 0.4551 -0.0984 41915TIP3 H182319 0.933 2.639 1.825 -1.0449 1.0630 -0.6334 41915TIP3 H282320 0.854 2.514 1.855 0.7198 0.2195 0.7273 41916TIP3 OH282321 8.200 8.063 3.207 -0.4040 -0.9961 0.8703 41916TIP3 H182322 8.190 7.986 3.262 0.3146 -0.5483 1.6504 41916TIP3 H282323 8.284 8.101 3.234 -0.0987 -0.6888 -0.4387 41917TIP3 OH282324 8.932 5.623 13.197 -0.3380 0.2919 0.2315 41917TIP3 H182325 8.880 5.684 13.145 0.4773 0.8776 0.0696 41917TIP3 H282326 8.956 5.673 13.276 -0.3577 -0.1029 0.4931 41918TIP3 OH282327 0.624 1.490 3.281 -0.2762 0.2301 -0.5276 41918TIP3 H182328 0.702 1.470 3.229 -0.6140 -0.4540 -0.7773 41918TIP3 H282329 0.589 1.569 3.240 -0.1414 0.1043 -0.8957 41919TIP3 OH282330 11.315 3.429 11.959 0.5482 0.1393 -0.0794 41919TIP3 H182331 11.222 3.431 11.984 0.4191 -0.8875 -0.3981 41919TIP3 H282332 11.314 3.452 11.866 0.6917 0.8189 0.0847 41920TIP3 OH282333 4.281 1.874 12.832 -0.0367 0.0844 -0.3190 41920TIP3 H182334 4.267 1.947 12.892 -0.6161 0.8750 -1.3902 41920TIP3 H282335 4.355 1.901 12.778 0.5236 -0.6486 0.0723 41921TIP3 OH282336 3.434 9.430 2.841 0.4651 -0.1578 -0.5145 41921TIP3 H182337 3.346 9.465 2.823 -0.0095 -0.7036 0.6883 41921TIP3 H282338 3.481 9.505 2.878 -0.3300 -0.5248 1.3630 41922TIP3 OH282339 6.700 11.622 2.754 0.2691 -0.3624 -0.0156 41922TIP3 H182340 6.621 11.579 2.789 0.5035 0.4147 1.5446 41922TIP3 H282341 6.688 11.619 2.659 -1.9449 0.2776 0.1796 41923TIP3 OH282342 7.919 10.138 4.234 0.1412 -0.0857 0.1990 41923TIP3 H182343 7.924 10.044 4.249 -0.0181 -0.5154 -2.1931 41923TIP3 H282344 7.833 10.153 4.195 -0.3456 1.2657 1.6598 41924TIP3 OH282345 6.712 10.925 4.366 0.5012 -0.0236 0.0919 41924TIP3 H182346 6.802 10.893 4.357 0.9174 0.8989 0.7549 41924TIP3 H282347 6.713 10.977 4.447 -0.9310 -1.0178 0.8034 41925TIP3 OH282348 8.656 9.750 3.003 0.2589 0.5171 -0.0406 41925TIP3 H182349 8.603 9.673 3.026 1.1566 -0.1946 -0.2987 41925TIP3 H282350 8.598 9.801 2.946 -0.1733 -0.2341 -0.3027 41926TIP3 OH282351 10.421 2.103 3.605 -0.4973 0.3209 -0.3565 41926TIP3 H182352 10.385 2.167 3.544 0.4963 1.1206 -0.1297 41926TIP3 H282353 10.414 2.019 3.559 -1.2321 0.6729 -0.9050 41927TIP3 OH282354 2.331 9.314 3.489 -0.3391 0.1944 -0.0030 41927TIP3 H182355 2.351 9.236 3.541 0.4179 1.0372 0.9949 41927TIP3 H282356 2.293 9.279 3.408 0.3140 -1.2313 0.2684 41928TIP3 OH282357 0.467 10.270 2.328 -0.1707 -0.1116 -0.2709 41928TIP3 H182358 0.534 10.319 2.281 -1.1900 0.1416 -1.5076 41928TIP3 H282359 0.461 10.314 2.413 2.1791 -1.0009 0.4561 41929TIP3 OH282360 3.283 6.660 2.263 -0.2073 -0.5188 -0.0276 41929TIP3 H182361 3.238 6.582 2.295 -1.3329 1.0022 2.3992 41929TIP3 H282362 3.214 6.726 2.255 0.9120 0.6169 -0.7654 41930TIP3 OH282363 3.441 8.446 11.505 -0.3137 0.5177 -0.6159 41930TIP3 H182364 3.382 8.404 11.444 -0.5561 0.2981 -0.2338 41930TIP3 H282365 3.489 8.510 11.452 0.1696 -0.3309 -1.2341 41931TIP3 OH282366 0.713 3.918 4.438 -0.7664 0.2768 -0.4338 41931TIP3 H182367 0.691 4.003 4.476 -0.4171 1.2589 -2.2836 41931TIP3 H282368 0.693 3.854 4.506 -0.8989 1.8532 1.0594 41932TIP3 OH282369 10.263 3.817 2.068 0.0187 0.3587 -0.1073 41932TIP3 H182370 10.235 3.873 2.141 1.3111 -0.2621 0.8981 41932TIP3 H282371 10.315 3.875 2.012 0.7565 0.3558 0.5599 41933TIP3 OH282372 8.646 3.134 3.423 0.5211 0.7219 0.1122 41933TIP3 H182373 8.646 3.223 3.388 -0.5254 1.5084 1.9843 41933TIP3 H282374 8.739 3.113 3.436 1.0030 0.2774 -3.1839 41934TIP3 OH282375 0.059 8.556 2.259 0.6257 0.3627 -0.2554 41934TIP3 H182376 0.049 8.504 2.339 0.4471 0.3684 -0.2718 41934TIP3 H282377 0.064 8.491 2.189 -0.4334 0.3767 -0.3623 41935TIP3 OH282378 7.594 9.730 13.641 0.5069 0.3712 -0.0176 41935TIP3 H182379 7.503 9.754 13.655 0.1130 -0.9388 -0.1778 41935TIP3 H282380 7.634 9.808 13.602 -0.0659 1.6356 1.7823 41936TIP3 OH282381 0.615 2.280 2.390 -0.1982 -0.1184 0.2111 41936TIP3 H182382 0.576 2.320 2.312 -1.6276 -1.3358 0.2424 41936TIP3 H282383 0.540 2.254 2.443 0.5133 -3.4847 -0.1705 41937TIP3 OH282384 5.947 3.518 2.436 -0.0190 -0.2279 0.0962 41937TIP3 H182385 5.938 3.497 2.344 1.1668 -0.1104 -0.0619 41937TIP3 H282386 6.024 3.469 2.465 0.1764 0.4572 0.7819 41938TIP3 OH282387 8.362 1.851 2.624 0.1046 -0.2843 -0.1382 41938TIP3 H182388 8.278 1.814 2.650 0.2506 0.8776 2.2813 41938TIP3 H282389 8.407 1.869 2.707 2.1228 0.5002 -1.3319 41939TIP3 OH282390 1.407 4.491 11.297 0.1000 0.6424 0.0919 41939TIP3 H182391 1.327 4.542 11.306 0.2362 0.7698 0.6238 41939TIP3 H282392 1.476 4.557 11.289 0.5035 0.6099 2.6498 41940TIP3 OH282393 6.539 0.557 4.792 -0.7636 -0.4165 0.2513 41940TIP3 H182394 6.607 0.497 4.762 -0.6883 -0.8671 1.2863 41940TIP3 H282395 6.571 0.591 4.875 -0.6750 1.2999 -0.4573 41941TIP3 OH282396 2.526 4.876 13.471 0.1560 -0.0904 0.5143 41941TIP3 H182397 2.461 4.832 13.526 -1.5500 1.7403 0.0852 41941TIP3 H282398 2.493 4.866 13.382 0.4093 0.9131 0.2917 41942TIP3 OH282399 9.315 -0.000 3.451 -0.1011 0.0832 0.1416 41942TIP3 H182400 9.256 -0.019 3.524 -0.1016 1.2324 0.4536 41942TIP3 H282401 9.319 0.096 3.447 0.2150 0.0373 -1.1097 41943TIP3 OH282402 4.751 2.508 3.591 0.0093 -0.0501 0.1381 41943TIP3 H182403 4.738 2.415 3.609 1.6973 -0.0871 1.4999 41943TIP3 H282404 4.666 2.549 3.608 -0.6494 -1.2803 -0.1038 41944TIP3 OH282405 9.223 7.870 0.405 -1.0144 -0.0707 -0.1729 41944TIP3 H182406 9.299 7.895 0.353 -2.5262 0.7388 -2.1152 41944TIP3 H282407 9.254 7.874 0.496 0.5745 2.8500 -0.7041 41945TIP3 OH282408 0.216 4.549 0.851 0.3112 0.0563 0.4893 41945TIP3 H182409 0.123 4.541 0.873 -0.3018 2.9420 -0.5029 41945TIP3 H282410 0.216 4.573 0.758 2.1124 -0.6263 0.2718 41946TIP3 OH282411 7.977 7.899 3.539 0.0187 0.6313 -0.1292 41946TIP3 H182412 7.955 7.992 3.525 1.2153 0.7485 -1.3847 41946TIP3 H282413 8.071 7.894 3.520 -0.4209 -1.2169 -2.0809 41947TIP3 OH282414 5.785 10.498 11.378 -0.2737 0.3536 -0.1095 41947TIP3 H182415 5.813 10.443 11.305 -0.1837 1.1365 -0.6702 41947TIP3 H282416 5.740 10.437 11.437 2.1925 -0.8683 0.6227 41948TIP3 OH282417 1.616 1.805 4.303 0.1354 0.0396 0.3526 41948TIP3 H182418 1.538 1.788 4.355 0.1443 -1.3812 -0.0493 41948TIP3 H282419 1.654 1.884 4.341 -1.5057 0.7738 0.5239 41949TIP3 OH282420 5.634 8.661 10.605 0.0271 0.5566 -0.4969 41949TIP3 H182421 5.574 8.588 10.618 -0.6570 1.1825 -0.0719 41949TIP3 H282422 5.714 8.621 10.572 -0.1850 -0.4354 0.1657 41950TIP3 OH282423 11.243 4.014 2.374 0.2636 0.6477 0.4926 41950TIP3 H182424 11.156 4.006 2.335 0.7680 1.1512 -0.7970 41950TIP3 H282425 11.286 3.931 2.353 1.2284 1.6631 -1.9078 41951TIP3 OH282426 11.559 10.491 0.049 -0.7170 -0.0213 -0.1939 41951TIP3 H182427 11.518 10.471 0.133 0.0735 -1.7775 -0.1860 41951TIP3 H282428 11.648 10.458 0.057 -0.3098 0.7242 -1.3758 41952TIP3 OH282429 0.839 0.167 3.044 0.4997 -0.6922 0.0465 41952TIP3 H182430 0.869 0.221 3.117 2.0128 -1.3824 -0.0214 41952TIP3 H282431 0.769 0.113 3.081 -0.5540 0.7855 0.2874 41953TIP3 OH282432 9.741 8.485 2.464 -0.0439 -0.4024 0.3894 41953TIP3 H182433 9.660 8.535 2.452 0.3703 -0.2419 -2.1982 41953TIP3 H282434 9.766 8.503 2.555 -0.5547 3.1126 -0.0321 41954TIP3 OH282435 3.680 6.028 3.564 0.0709 -0.3060 -0.2121 41954TIP3 H182436 3.660 6.121 3.559 0.4528 -0.1836 0.4107 41954TIP3 H282437 3.595 5.984 3.556 -0.1912 0.1195 0.2106 41955TIP3 OH282438 9.246 7.848 2.138 -0.1371 0.1830 -0.8362 41955TIP3 H182439 9.309 7.920 2.133 1.4339 -1.1037 -0.2599 41955TIP3 H282440 9.252 7.805 2.053 1.5032 -1.2924 -0.0409 41956TIP3 OH282441 2.980 10.733 12.320 -0.4261 0.1049 0.1869 41956TIP3 H182442 2.939 10.647 12.313 -2.4515 1.1500 -4.3672 41956TIP3 H282443 2.921 10.783 12.376 -1.2237 -0.4975 -0.0946 41957TIP3 OH282444 10.399 7.942 3.453 -0.0408 0.5080 0.3555 41957TIP3 H182445 10.316 7.925 3.409 0.5994 -0.0745 -0.6737 41957TIP3 H282446 10.454 7.983 3.386 1.3385 -1.4394 0.1761 41958TIP3 OH282447 3.971 7.598 1.390 0.0731 -0.3825 0.0728 41958TIP3 H182448 4.041 7.613 1.454 -0.8663 -0.0666 1.0524 41958TIP3 H282449 3.978 7.672 1.330 -1.1621 1.2233 1.8029 41959TIP3 OH282450 7.583 6.849 12.543 0.1826 -0.0467 -0.0463 41959TIP3 H182451 7.527 6.774 12.524 1.1658 -0.6862 -0.5275 41959TIP3 H282452 7.581 6.901 12.462 -0.5772 0.5194 0.3203 41960TIP3 OH282453 9.795 5.740 2.370 0.2836 0.3443 -0.7715 41960TIP3 H182454 9.859 5.676 2.338 -0.8047 -1.3704 0.3348 41960TIP3 H282455 9.829 5.769 2.454 -0.7726 -1.2345 0.2354 41961TIP3 OH282456 4.842 9.142 2.120 0.1401 0.5571 0.3671 41961TIP3 H182457 4.861 9.084 2.193 -0.7393 -0.9731 -0.5701 41961TIP3 H282458 4.925 9.185 2.101 1.0331 -1.0118 0.5690 41962TIP3 OH282459 1.938 4.659 3.678 -0.0914 0.3403 0.3257 41962TIP3 H182460 1.939 4.565 3.665 -0.5370 0.4134 -0.2777 41962TIP3 H282461 2.028 4.682 3.699 0.2684 -0.0651 -0.7189 41963TIP3 OH282462 2.879 2.074 0.009 0.4114 0.4440 0.1516 41963TIP3 H182463 2.878 1.979 0.001 0.1661 0.5102 -0.7291 41963TIP3 H282464 2.792 2.096 0.041 -0.2648 0.5047 -1.6217 41964TIP3 OH282465 7.963 7.331 2.047 -0.3104 -0.0029 0.2641 41964TIP3 H182466 7.963 7.264 2.116 1.3772 -1.6541 -1.2219 41964TIP3 H282467 7.928 7.286 1.970 0.0537 1.0746 -0.5601 41965TIP3 OH282468 4.334 6.937 2.967 -0.3811 -0.5082 -0.5628 41965TIP3 H182469 4.331 6.842 2.958 0.8104 -0.4390 -2.3620 41965TIP3 H282470 4.279 6.957 3.043 -2.0438 -2.4890 -1.1637 41966TIP3 OH282471 8.843 9.307 4.984 0.0459 0.1857 -0.0485 41966TIP3 H182472 8.856 9.395 5.021 1.0020 0.0848 -0.1354 41966TIP3 H282473 8.876 9.247 5.051 3.2024 0.0466 -1.5484 41967TIP3 OH282474 10.599 10.382 10.872 -0.0305 -0.1902 -0.0305 41967TIP3 H182475 10.543 10.348 10.802 0.5684 0.6821 -0.9400 41967TIP3 H282476 10.572 10.332 10.950 -1.0146 -0.8477 -0.7727 41968TIP3 OH282477 3.742 8.449 13.315 -0.1338 0.1664 -0.0391 41968TIP3 H182478 3.825 8.419 13.278 0.9329 0.3729 2.0900 41968TIP3 H282479 3.685 8.372 13.310 1.0198 -0.7751 0.8567 41969TIP3 OH282480 2.836 1.431 3.039 0.5485 0.0821 -0.0785 41969TIP3 H182481 2.782 1.409 3.115 1.7067 -2.6210 0.1035 41969TIP3 H282482 2.890 1.504 3.068 0.5342 -0.4953 1.5314 41970TIP3 OH282483 9.837 1.383 2.223 0.0897 -0.6184 -0.0975 41970TIP3 H182484 9.869 1.423 2.304 -2.1541 -0.9864 1.0573 41970TIP3 H282485 9.911 1.386 2.163 1.0655 2.0393 1.1018 41971TIP3 OH282486 9.236 5.367 8.734 0.3540 -0.3704 0.1173 41971TIP3 H182487 9.306 5.416 8.690 0.7050 -0.6939 0.3104 41971TIP3 H282488 9.219 5.417 8.814 -2.0630 1.6806 -1.5196 41972TIP3 OH282489 0.921 11.367 3.038 -0.5227 0.1266 0.1519 41972TIP3 H182490 0.830 11.361 3.009 -0.7281 1.1045 0.5430 41972TIP3 H282491 0.945 11.458 3.023 0.3738 -0.1073 0.1190 41973TIP3 OH282492 8.936 10.482 2.227 -0.2988 -0.0334 -0.6171 41973TIP3 H182493 8.853 10.530 2.231 -0.1589 0.2183 -0.6614 41973TIP3 H282494 9.003 10.549 2.243 -0.1149 -0.2737 -0.3619 41974TIP3 OH282495 5.698 2.835 2.929 0.8047 0.0598 0.5346 41974TIP3 H182496 5.782 2.814 2.888 0.1032 1.1754 -1.6668 41974TIP3 H282497 5.666 2.752 2.964 1.0564 -1.2454 -2.0897 41975TIP3 OH282498 9.673 8.692 3.203 -0.3463 0.3140 0.2985 41975TIP3 H182499 9.645 8.766 3.149 -1.7276 -0.1190 0.4062 41975TIP3 H282500 9.672 8.726 3.293 1.2670 0.8189 0.1782 41976TIP3 OH282501 0.026 10.243 4.555 -0.3990 -0.1678 -0.2570 41976TIP3 H182502 0.119 10.247 4.578 -0.2366 -0.1458 -0.9077 41976TIP3 H282503 -0.018 10.292 4.625 0.2472 1.3199 -0.8333 41977TIP3 OH282504 7.707 7.362 12.754 -0.6010 0.2142 0.1922 41977TIP3 H182505 7.722 7.285 12.809 -1.4862 -1.0008 -1.1906 41977TIP3 H282506 7.620 7.393 12.779 0.2757 1.5972 1.6624 41978TIP3 OH282507 8.629 1.224 0.845 -0.5900 0.8521 0.2436 41978TIP3 H182508 8.610 1.131 0.844 -1.0256 0.9452 -0.2184 41978TIP3 H282509 8.718 1.231 0.810 -0.4296 0.5873 0.5934 41979TIP3 OH282510 8.912 6.288 3.251 0.4495 0.3022 0.0528 41979TIP3 H182511 8.939 6.199 3.276 -1.5110 0.2124 2.2474 41979TIP3 H282512 8.829 6.276 3.206 0.2609 1.0122 0.2072 41980TIP3 OH282513 0.836 3.207 2.870 -0.1101 -0.5081 -0.4443 41980TIP3 H182514 0.803 3.135 2.923 1.9233 -1.4318 -0.3539 41980TIP3 H282515 0.821 3.285 2.923 -2.5396 -0.7580 -0.6387 41981TIP3 OH282516 8.753 0.143 4.666 -0.4201 -0.0181 -0.3557 41981TIP3 H182517 8.672 0.157 4.715 -0.1335 -0.3620 0.2211 41981TIP3 H282518 8.767 0.049 4.668 -0.2470 -0.0084 -0.8550 41982TIP3 OH282519 9.824 4.510 2.411 0.4704 0.5124 0.0088 41982TIP3 H182520 9.741 4.496 2.457 1.9714 -0.0146 2.7801 41982TIP3 H282521 9.800 4.560 2.333 -2.5359 -0.4015 0.2109 41983TIP3 OH282522 8.643 0.000 2.880 -0.7596 0.0926 -0.2803 41983TIP3 H182523 8.631 0.042 2.966 2.7387 -0.1553 0.4998 41983TIP3 H282524 8.665 0.072 2.821 1.7955 -0.1237 0.2773 41984TIP3 OH282525 6.969 11.531 1.486 0.2733 -0.3791 -0.4345 41984TIP3 H182526 7.037 11.472 1.518 -1.1892 -2.3226 -0.7653 41984TIP3 H282527 7.016 11.593 1.429 1.6949 -1.9164 -1.0056 41985TIP3 OH282528 3.884 6.807 3.403 0.2091 -0.5226 0.3644 41985TIP3 H182529 3.921 6.883 3.358 -0.6770 -0.6260 -0.5819 41985TIP3 H282530 3.844 6.755 3.334 2.6707 -3.0229 0.6697 41986TIP3 OH282531 5.022 8.069 2.605 -0.1917 0.3573 -0.2569 41986TIP3 H182532 5.074 8.121 2.544 1.2298 0.9354 1.3638 41986TIP3 H282533 5.086 8.035 2.668 -1.5778 -0.2777 0.8675 41987TIP3 OH282534 6.186 2.757 3.037 -0.3792 0.5293 0.1375 41987TIP3 H182535 6.176 2.668 3.071 0.1285 -0.0551 -1.1894 41987TIP3 H282536 6.280 2.766 3.019 -0.5994 0.8796 -0.9157 41988TIP3 OH282537 6.011 7.041 4.461 -0.8130 -0.0391 -0.3644 41988TIP3 H182538 6.075 7.112 4.457 -0.5621 -0.0602 2.0536 41988TIP3 H282539 5.941 7.069 4.403 1.3394 -0.0584 -3.2062 41989TIP3 OH282540 6.649 5.171 4.489 -0.2571 0.2818 -0.2590 41989TIP3 H182541 6.732 5.162 4.442 0.2540 2.5989 0.0745 41989TIP3 H282542 6.674 5.172 4.581 -0.9895 -1.6445 0.0092 41990TIP3 OH282543 10.617 4.167 3.998 0.1464 -0.0185 0.0964 41990TIP3 H182544 10.665 4.205 4.071 0.1214 0.0477 0.0780 41990TIP3 H282545 10.679 4.167 3.925 0.6442 -1.3729 0.4823 41991TIP3 OH282546 6.834 8.016 2.757 0.3360 0.0271 -0.2553 41991TIP3 H182547 6.763 7.963 2.720 -0.1348 0.1476 0.4619 41991TIP3 H282548 6.793 8.067 2.826 0.7384 1.4676 -1.0320 41992TIP3 OH282549 7.780 4.889 4.809 -0.4113 -0.3731 -0.3496 41992TIP3 H182550 7.722 4.926 4.875 -1.9628 0.7799 -2.2792 41992TIP3 H282551 7.764 4.795 4.813 -0.7625 -0.2817 0.6290 41993TIP3 OH282552 6.809 6.127 3.727 -0.0053 0.2071 -0.6442 41993TIP3 H182553 6.836 6.128 3.818 0.8836 1.9077 -0.8922 41993TIP3 H282554 6.866 6.062 3.685 -0.8197 -1.0109 0.1017 41994TIP3 OH282555 11.261 8.158 4.454 0.1851 -0.6680 0.2527 41994TIP3 H182556 11.293 8.232 4.505 -1.5734 0.5962 -0.3802 41994TIP3 H282557 11.337 8.100 4.444 1.3536 0.5751 1.5714 41995TIP3 OH282558 3.133 7.881 2.689 0.3717 -1.0694 -0.7632 41995TIP3 H182559 3.152 7.801 2.639 0.7132 -1.5482 0.1143 41995TIP3 H282560 3.069 7.928 2.635 -2.3275 -3.4543 0.0899 41996TIP3 OH282561 1.738 6.287 0.264 -0.2763 -0.3832 -0.3527 41996TIP3 H182562 1.646 6.259 0.262 -0.2514 -0.5308 0.2476 41996TIP3 H282563 1.760 6.288 0.357 0.2896 -0.2011 -0.4862 41997TIP3 OH282564 0.767 8.011 12.473 -0.0687 0.4016 -0.0158 41997TIP3 H182565 0.741 8.094 12.435 -1.8366 -0.6774 -1.3337 41997TIP3 H282566 0.856 7.997 12.440 -1.3078 -0.2283 -3.5995 41998TIP3 OH282567 0.690 7.012 1.017 0.2195 -0.5880 0.1110 41998TIP3 H182568 0.672 6.957 0.941 -1.0953 -0.7387 0.5145 41998TIP3 H282569 0.662 6.960 1.092 2.8174 -1.0416 0.8749 41999TIP3 OH282570 0.035 3.918 1.857 -0.0316 -0.7086 0.1283 41999TIP3 H182571 0.034 4.011 1.880 -0.0515 -0.4749 -0.7736 41999TIP3 H282572 -0.047 3.884 1.891 -0.2697 -0.2732 -0.0034 42000TIP3 OH282573 1.207 5.219 3.392 -0.0982 0.1048 0.4105 42000TIP3 H182574 1.156 5.258 3.320 -2.6839 -1.2064 1.3881 42000TIP3 H282575 1.170 5.258 3.471 1.6405 0.3592 1.1413 42001TIP3 OH282576 11.177 3.970 3.078 0.0824 0.1695 -0.3204 42001TIP3 H182577 11.137 4.047 3.039 3.1084 0.8110 -2.5590 42001TIP3 H282578 11.182 3.906 3.007 0.2083 -1.0408 0.7223 42002TIP3 OH282579 7.836 6.785 3.881 -0.7182 0.3596 -0.0259 42002TIP3 H182580 7.847 6.877 3.903 1.0379 0.1458 0.1931 42002TIP3 H282581 7.817 6.742 3.964 1.8380 0.1195 0.5441 42003TIP3 OH282582 10.442 0.698 4.988 0.5494 0.2873 0.0343 42003TIP3 H182583 10.492 0.764 4.940 0.8559 0.7442 0.9492 42003TIP3 H282584 10.352 0.731 4.989 0.7124 0.7290 0.5355 42004TIP3 OH282585 10.683 8.589 12.822 0.0726 -0.7694 -0.2884 42004TIP3 H182586 10.773 8.624 12.819 0.0532 -0.3469 2.1663 42004TIP3 H282587 10.634 8.647 12.764 0.6562 1.5585 1.3808 42005TIP3 OH282588 10.494 10.694 12.529 -0.2035 0.1055 -0.4164 42005TIP3 H182589 10.450 10.746 12.462 -0.1171 1.1410 0.3015 42005TIP3 H282590 10.473 10.738 12.611 1.3973 0.0896 0.0437 42006TIP3 OH282591 9.986 9.184 3.313 0.1343 -0.0345 -0.3435 42006TIP3 H182592 10.074 9.167 3.278 0.8252 -1.2303 1.7841 42006TIP3 H282593 9.943 9.099 3.310 0.2636 -0.2065 1.7064 42007TIP3 OH282594 8.717 8.022 2.398 -0.0826 -0.0078 -0.4664 42007TIP3 H182595 8.688 7.934 2.420 -0.0935 -0.6155 -2.6670 42007TIP3 H282596 8.686 8.077 2.471 -1.5830 -1.5282 0.1031 42008TIP3 OH282597 0.937 9.743 0.307 -0.3561 0.0620 -0.3141 42008TIP3 H182598 0.919 9.820 0.254 -0.2488 -0.4662 -1.1467 42008TIP3 H282599 0.885 9.755 0.387 -2.8988 -0.4853 -1.7783 42009TIP3 OH282600 0.998 7.069 0.296 -0.6208 -0.0030 0.3530 42009TIP3 H182601 1.024 7.005 0.363 2.9287 1.3638 0.4887 42009TIP3 H282602 0.996 7.153 0.343 -0.4566 0.6383 -0.7550 42010TIP3 OH282603 9.071 6.477 12.924 -0.1412 -0.1598 -0.1027 42010TIP3 H182604 9.019 6.551 12.894 -2.0471 -1.2462 0.3326 42010TIP3 H282605 9.082 6.422 12.847 0.3384 0.0488 -0.1851 42011TIP3 OH282606 5.311 8.591 3.318 0.4334 -0.5737 -0.1247 42011TIP3 H182607 5.243 8.575 3.253 0.8751 0.5950 -0.8998 42011TIP3 H282608 5.387 8.619 3.267 1.4706 -1.7301 0.7312 42012TIP3 OH282609 6.121 5.953 0.394 0.0524 -0.2272 -0.2890 42012TIP3 H182610 6.173 5.883 0.356 0.8432 -1.9043 3.4200 42012TIP3 H282611 6.047 5.909 0.435 -0.3770 1.2748 0.6634 42013TIP3 OH282612 8.768 0.372 3.053 0.6480 -0.5387 0.0508 42013TIP3 H182613 8.706 0.300 3.063 2.1016 -1.7497 0.6094 42013TIP3 H282614 8.712 0.450 3.043 -0.9653 -1.7781 -1.2219 42014TIP3 OH282615 7.192 1.227 11.071 -0.4920 -0.0808 -0.0237 42014TIP3 H182616 7.185 1.132 11.064 -3.9295 0.0589 -0.0287 42014TIP3 H282617 7.251 1.252 10.999 -0.0150 -2.1371 -0.4089 42015TIP3 OH282618 4.711 6.018 4.274 -0.6412 -0.3303 -0.6207 42015TIP3 H182619 4.695 6.061 4.190 -0.5169 0.2004 -0.3808 42015TIP3 H282620 4.806 6.018 4.283 -0.6595 -0.2505 -0.4184 42016TIP3 OH282621 6.674 10.588 13.388 -0.0483 0.8334 0.0950 42016TIP3 H182622 6.730 10.515 13.413 0.3588 1.2188 0.3075 42016TIP3 H282623 6.601 10.547 13.342 0.8476 0.4021 -0.9798 42017TIP3 OH282624 7.942 0.335 1.812 -0.6467 -0.0051 -0.5563 42017TIP3 H182625 8.002 0.347 1.886 -1.0089 -0.4247 -0.1918 42017TIP3 H282626 7.861 0.379 1.839 -0.5211 0.5402 -1.0381 42018TIP3 OH282627 2.419 8.917 5.288 0.2939 -0.4326 0.1540 42018TIP3 H182628 2.439 8.932 5.381 -2.8624 0.3248 0.8297 42018TIP3 H282629 2.366 8.993 5.263 0.3282 -1.0750 -2.0425 42019TIP3 OH282630 6.741 3.851 12.236 -0.0437 0.4998 0.2179 42019TIP3 H182631 6.700 3.891 12.159 -1.8429 -1.2404 0.2110 42019TIP3 H282632 6.674 3.793 12.272 2.0819 -1.7634 0.8031 42020TIP3 OH282633 2.373 10.802 4.241 0.2411 0.3994 -0.0321 42020TIP3 H182634 2.446 10.864 4.237 0.9757 -0.4646 -0.4680 42020TIP3 H282635 2.376 10.757 4.157 0.6730 -1.2949 0.8667 42021TIP3 OH282636 2.602 10.155 11.054 0.3404 0.0539 -0.1081 42021TIP3 H182637 2.669 10.109 11.003 -0.9875 -0.0926 -1.7995 42021TIP3 H282638 2.572 10.091 11.118 0.4757 -0.5112 -0.5981 42022TIP3 OH282639 0.889 7.008 9.113 0.0247 -0.5260 0.3301 42022TIP3 H182640 0.823 6.940 9.102 -0.0836 -0.2955 -0.4665 42022TIP3 H282641 0.925 7.021 9.026 3.1920 -2.7023 1.0965 42023TIP3 OH282642 10.746 2.943 0.824 -0.3055 -0.3762 0.4794 42023TIP3 H182643 10.655 2.927 0.848 -1.0941 -2.2331 -3.0825 42023TIP3 H282644 10.755 3.039 0.825 -1.9091 -0.2007 1.9866 42024TIP3 OH282645 5.657 7.722 1.202 0.1573 -0.0237 -0.0281 42024TIP3 H182646 5.696 7.741 1.287 -1.3230 1.1963 0.4216 42024TIP3 H282647 5.619 7.805 1.174 -0.0591 -0.5982 -1.5382 42025TIP3 OH282648 5.500 10.572 5.140 0.8409 0.0910 -0.4091 42025TIP3 H182649 5.503 10.659 5.180 1.8293 0.7612 -1.8454 42025TIP3 H282650 5.406 10.557 5.124 0.6996 1.1690 -0.6979 42026TIP3 OH282651 3.455 5.891 0.650 -0.0689 -0.4231 0.2375 42026TIP3 H182652 3.546 5.862 0.658 -0.3157 -0.7729 2.4261 42026TIP3 H282653 3.428 5.912 0.739 -1.7650 0.9063 -0.5158 42027TIP3 OH282654 1.257 5.725 11.320 -0.6431 -0.0942 0.1795 42027TIP3 H182655 1.348 5.741 11.294 -0.3498 0.4026 1.4234 42027TIP3 H282656 1.206 5.740 11.240 0.4464 -1.4422 -0.8049 42028TIP3 OH282657 8.444 6.861 10.052 0.0635 0.0096 0.4251 42028TIP3 H182658 8.378 6.847 10.120 0.4117 -1.0386 0.5709 42028TIP3 H282659 8.498 6.781 10.055 -0.0536 -0.1624 -1.2250 42029TIP3 OH282660 1.309 6.502 4.571 -0.1170 -0.4841 0.4512 42029TIP3 H182661 1.239 6.491 4.507 1.8909 -0.6952 -1.8724 42029TIP3 H282662 1.354 6.582 4.545 -0.1625 0.3113 2.6256 42030TIP3 OH282663 11.086 8.622 3.808 0.2548 -0.2513 -0.2231 42030TIP3 H182664 11.073 8.585 3.720 1.8054 0.1745 -0.6588 42030TIP3 H282665 11.130 8.705 3.793 0.8767 -0.3449 0.9719 42031TIP3 OH282666 3.935 7.488 2.538 0.3370 -0.1132 -0.3314 42031TIP3 H182667 3.949 7.546 2.464 0.0732 -0.9977 -1.0921 42031TIP3 H282668 4.008 7.505 2.597 -0.8608 2.5935 0.5553 42032TIP3 OH282669 6.394 9.818 3.240 0.4816 0.3461 -0.5040 42032TIP3 H182670 6.374 9.744 3.182 0.9032 -0.7910 0.7360 42032TIP3 H282671 6.461 9.868 3.193 1.5346 -1.0929 -0.6012 42033TIP3 OH282672 2.394 7.209 13.577 -0.2405 0.3330 0.1986 42033TIP3 H182673 2.416 7.263 13.653 -1.8873 1.7411 -0.2518 42033TIP3 H282674 2.368 7.272 13.510 -1.2934 -0.9836 -0.6748 42034TIP3 OH282675 9.089 0.749 4.807 0.0610 -0.3007 0.3162 42034TIP3 H182676 9.064 0.718 4.894 1.3475 -0.4699 0.6433 42034TIP3 H282677 9.029 0.821 4.789 -0.6988 -0.7340 1.0236 42035TIP3 OH282678 2.272 8.517 1.730 0.2040 -0.8175 -0.0413 42035TIP3 H182679 2.311 8.444 1.682 1.3411 -0.2915 0.0549 42035TIP3 H282680 2.221 8.564 1.665 2.1510 0.1910 -0.9158 42036TIP3 OH282681 2.715 6.008 1.957 -0.3648 -0.2824 -0.4845 42036TIP3 H182682 2.744 5.959 2.034 0.8977 -0.1247 -0.8447 42036TIP3 H282683 2.663 6.080 1.993 1.5915 0.7726 0.3775 42037TIP3 OH282684 0.569 6.791 11.005 0.1496 -0.3112 -0.5203 42037TIP3 H182685 0.615 6.724 11.055 -1.1158 -0.9927 -0.2370 42037TIP3 H282686 0.478 6.786 11.035 -0.4783 -0.1848 -2.2709 42038TIP3 OH282687 5.024 8.261 11.180 -0.2975 -0.1343 -0.0414 42038TIP3 H182688 5.053 8.348 11.154 1.2537 -0.1531 1.4323 42038TIP3 H282689 4.955 8.275 11.244 0.5492 0.0656 0.8522 42039TIP3 OH282690 1.660 1.066 4.549 -0.3009 -0.1426 -0.0057 42039TIP3 H182691 1.708 1.124 4.607 -0.7409 0.7609 -0.5230 42039TIP3 H282692 1.679 1.098 4.461 -3.2522 1.4904 -0.2058 42040TIP3 OH282693 3.492 5.296 13.572 -0.0282 0.2041 -0.1346 42040TIP3 H182694 3.491 5.381 13.615 2.1204 -0.1160 0.6885 42040TIP3 H282695 3.563 5.301 13.509 -1.9503 0.0328 -2.4522 42041TIP3 OH282696 1.935 9.401 2.272 -0.1802 -0.2979 -0.3495 42041TIP3 H182697 1.867 9.405 2.205 -0.0511 -0.0661 -0.4687 42041TIP3 H282698 1.950 9.308 2.286 1.0286 -0.3748 -1.8915 42042TIP3 OH282699 1.756 6.552 10.111 -0.5927 -0.5357 -0.3685 42042TIP3 H182700 1.736 6.461 10.132 -0.9503 -0.4550 -0.3476 42042TIP3 H282701 1.671 6.590 10.087 -0.7203 0.1715 1.0616 42043TIP3 OH282702 0.170 6.645 13.181 -0.0670 -0.0021 0.4414 42043TIP3 H182703 0.101 6.620 13.120 0.4588 0.8208 -0.4972 42043TIP3 H282704 0.237 6.686 13.127 1.0309 -0.4944 1.3795 42044TIP3 OH282705 10.337 4.108 10.075 0.6804 0.7757 -0.0111 42044TIP3 H182706 10.315 4.110 10.169 -2.1791 -0.4247 -0.5632 42044TIP3 H282707 10.371 4.020 10.060 0.1616 0.6230 -0.2928 42045TIP3 OH282708 8.941 4.628 3.887 -0.4058 0.1039 0.0819 42045TIP3 H182709 8.913 4.717 3.912 1.9468 0.4360 1.9263 42045TIP3 H282710 8.874 4.571 3.924 -0.6850 1.0093 1.0469 42046TIP3 OH282711 9.498 8.945 0.402 0.1191 0.2248 0.3986 42046TIP3 H182712 9.568 8.939 0.467 -0.2157 -0.2818 0.7136 42046TIP3 H282713 9.466 9.035 0.411 2.1284 1.1890 -1.2193 42047TIP3 OH282714 10.846 6.180 5.015 0.0213 -0.1572 0.1426 42047TIP3 H182715 10.920 6.225 4.974 -0.5871 0.5721 -0.1661 42047TIP3 H282716 10.862 6.189 5.109 -0.6928 1.7952 0.1304 42048TIP3 OH282717 9.117 4.040 3.875 -0.4457 -0.3291 0.0367 42048TIP3 H182718 9.084 4.122 3.838 -1.0045 -0.8861 -0.7257 42048TIP3 H282719 9.043 3.980 3.872 -0.0701 -0.8359 0.6750 42049TIP3 OH282720 1.673 0.936 1.350 -0.4083 -0.3224 -0.0135 42049TIP3 H182721 1.602 0.875 1.329 -2.2377 0.9030 2.2097 42049TIP3 H282722 1.641 1.021 1.318 0.8029 0.0017 -0.4061 42050TIP3 OH282723 0.033 6.763 4.670 0.1185 0.3721 -0.5084 42050TIP3 H182724 -0.018 6.823 4.725 0.9566 1.6823 -1.1348 42050TIP3 H282725 0.123 6.772 4.701 0.0459 -1.8922 0.5598 42051TIP3 OH282726 7.723 7.379 12.181 -0.2021 -0.4052 0.3586 42051TIP3 H182727 7.674 7.416 12.107 1.0068 -0.2038 -0.3718 42051TIP3 H282728 7.671 7.402 12.258 -0.0545 1.9295 -0.1614 42052TIP3 OH282729 2.325 4.980 13.176 0.2013 -0.4865 -0.3046 42052TIP3 H182730 2.356 5.071 13.173 -1.3414 0.0960 0.1886 42052TIP3 H282731 2.404 4.928 13.191 1.2119 0.7015 -1.2743 42053TIP3 OH282732 11.500 7.232 4.882 -0.0361 0.0074 -0.4737 42053TIP3 H182733 11.504 7.138 4.900 1.1783 0.3388 1.2271 42053TIP3 H282734 11.421 7.243 4.830 -1.7726 -1.6042 1.6150 42054TIP3 OH282735 0.639 10.650 4.782 0.3438 -0.9442 -0.7859 42054TIP3 H182736 0.628 10.744 4.768 -3.2793 -1.1032 0.1220 42054TIP3 H282737 0.727 10.642 4.820 0.0301 2.3382 1.0221 42055TIP3 OH282738 1.862 11.063 1.276 -0.3830 -0.6559 0.0240 42055TIP3 H182739 1.859 10.970 1.252 -3.5757 -0.9898 1.2424 42055TIP3 H282740 1.811 11.107 1.208 0.8105 0.2062 -0.3480 42056TIP3 OH282741 0.625 4.937 3.109 -0.1123 0.3647 0.2901 42056TIP3 H182742 0.532 4.925 3.128 -0.4802 2.1119 -0.2103 42056TIP3 H282743 0.639 5.031 3.119 1.4117 0.2435 -0.4819 42057TIP3 OH282744 8.914 6.520 3.031 -0.2512 -0.4674 0.2049 42057TIP3 H182745 8.983 6.454 3.020 3.0702 2.8912 -1.2334 42057TIP3 H282746 8.866 6.519 2.947 -1.3675 -2.0434 0.8023 42058TIP3 OH282747 9.432 8.026 13.335 0.0952 -0.1537 -0.4052 42058TIP3 H182748 9.519 7.997 13.361 0.8044 1.7753 -0.4611 42058TIP3 H282749 9.440 8.121 13.325 -1.9473 0.0435 -0.6814 42059TIP3 OH282750 5.733 7.296 0.531 -0.0811 0.0743 0.4017 42059TIP3 H182751 5.823 7.276 0.504 -0.9574 -1.5912 -1.4320 42059TIP3 H282752 5.706 7.221 0.584 -1.8447 -1.7379 -2.7854 42060TIP3 OH282753 9.532 5.177 4.118 -0.7574 -0.7776 0.4890 42060TIP3 H182754 9.502 5.192 4.208 -1.2675 -0.9191 0.3459 42060TIP3 H282755 9.617 5.133 4.128 -0.2419 0.2765 0.9009 42061TIP3 OH282756 11.469 4.492 12.194 0.0172 0.0184 0.7857 42061TIP3 H182757 11.549 4.526 12.154 -0.7937 2.0780 0.8162 42061TIP3 H282758 11.434 4.565 12.245 -2.3538 -0.5463 0.0820 42062TIP3 OH282759 10.625 8.029 4.431 -0.5018 0.3790 -0.2445 42062TIP3 H182760 10.534 8.000 4.418 -0.3870 -0.6624 1.0717 42062TIP3 H282761 10.617 8.113 4.476 -0.8033 0.7116 -0.8990 42063TIP3 OH282762 7.885 7.060 3.887 0.3609 -0.3226 -0.3151 42063TIP3 H182763 7.852 7.073 3.976 1.6062 -1.3668 0.3346 42063TIP3 H282764 7.889 7.147 3.850 0.4851 0.2186 0.9074 42064TIP3 OH282765 7.867 5.028 2.423 0.1880 -0.8789 0.3342 42064TIP3 H182766 7.788 5.047 2.475 -1.2715 1.1400 -2.3463 42064TIP3 H282767 7.889 4.938 2.446 -2.5639 -1.3373 1.6687 42065TIP3 OH282768 1.530 10.167 1.789 0.2403 -0.7813 0.5183 42065TIP3 H182769 1.487 10.236 1.739 1.4854 -0.6476 -0.4409 42065TIP3 H282770 1.463 10.135 1.849 -0.3653 1.2345 0.9881 42066TIP3 OH282771 0.239 2.886 4.955 0.2043 -0.0422 0.2396 42066TIP3 H182772 0.274 2.869 5.043 0.4114 -0.3085 0.1073 42066TIP3 H282773 0.150 2.918 4.971 0.2000 -0.1956 0.5425 42067TIP3 OH282774 4.112 11.316 2.835 0.7985 -0.1530 0.1886 42067TIP3 H182775 4.035 11.272 2.799 0.8541 -0.5919 0.5865 42067TIP3 H282776 4.083 11.345 2.922 0.5057 1.3420 -0.3948 42068TIP3 OH282777 1.949 0.478 13.063 0.1658 0.1354 0.7710 42068TIP3 H182778 1.952 0.563 13.107 1.6035 0.2223 0.5358 42068TIP3 H282779 1.952 0.414 13.135 2.0462 0.2795 0.8514 42069TIP3 OH282780 4.772 0.228 13.548 -0.0913 0.2821 -0.1275 42069TIP3 H182781 4.698 0.188 13.501 -0.2540 0.2235 0.1728 42069TIP3 H282782 4.754 0.322 13.546 -0.0188 0.2921 -0.3143 42070TIP3 OH282783 3.490 5.715 1.392 -0.2710 -0.2286 -0.5318 42070TIP3 H182784 3.445 5.667 1.463 -0.7628 1.8222 0.6319 42070TIP3 H282785 3.482 5.658 1.316 -1.2749 -1.7468 0.6455 42071TIP3 OH282786 0.385 9.014 2.507 0.0058 -0.5113 0.1548 42071TIP3 H182787 0.458 9.075 2.498 -0.2128 -0.4246 -1.3260 42071TIP3 H282788 0.414 8.935 2.459 -0.9679 -0.3572 -0.7324 42072TIP3 OH282789 1.194 9.442 5.316 -0.2079 -0.1929 -1.1593 42072TIP3 H182790 1.126 9.472 5.256 -0.5173 -1.2856 -1.3682 42072TIP3 H282791 1.270 9.496 5.295 -1.6693 3.0018 0.8720 42073TIP3 OH282792 9.288 6.533 8.846 -0.0454 -0.4842 0.2438 42073TIP3 H182793 9.370 6.582 8.836 -0.3984 0.7169 2.5038 42073TIP3 H282794 9.280 6.482 8.765 0.9363 2.3423 -1.7945 42074TIP3 OH282795 1.740 8.759 1.027 0.0651 0.0932 0.1831 42074TIP3 H182796 1.810 8.741 0.964 -0.4194 0.6767 -0.5408 42074TIP3 H282797 1.777 8.735 1.112 0.1608 -2.3155 -0.4717 42075TIP3 OH282798 4.593 2.522 0.499 0.1905 0.1900 0.0511 42075TIP3 H182799 4.506 2.538 0.535 -0.6342 -1.0373 -1.2705 42075TIP3 H282800 4.577 2.504 0.406 1.8388 -0.2589 -0.1739 42076TIP3 OH282801 4.401 4.226 3.106 -0.7889 0.1669 -0.1110 42076TIP3 H182802 4.449 4.231 3.189 1.1530 -0.0832 -1.1862 42076TIP3 H282803 4.420 4.139 3.072 -0.1954 0.8545 -1.6132 42077TIP3 OH282804 0.719 9.616 3.903 0.5108 -0.1864 0.0787 42077TIP3 H182805 0.668 9.542 3.868 1.3515 -0.0073 -1.6612 42077TIP3 H282806 0.665 9.650 3.974 -1.2879 -0.6960 -0.9560 42078TIP3 OH282807 0.828 3.084 12.585 -0.3832 0.0512 0.4160 42078TIP3 H182808 0.877 3.004 12.565 -2.9031 -1.2417 -1.0531 42078TIP3 H282809 0.767 3.058 12.654 -0.2434 1.1317 0.9638 42079TIP3 OH282810 0.540 6.713 1.860 -0.4099 -0.1939 0.0674 42079TIP3 H182811 0.583 6.731 1.776 -0.3062 -1.6231 -0.2122 42079TIP3 H282812 0.461 6.767 1.858 -0.6112 -0.4988 -1.1200 42080TIP3 OH282813 9.532 0.265 12.412 0.3787 0.0518 -0.1520 42080TIP3 H182814 9.544 0.217 12.330 -1.8158 -0.6542 -0.1228 42080TIP3 H282815 9.616 0.257 12.457 0.7177 -2.0744 -1.0375 42081TIP3 OH282816 4.212 1.351 3.475 0.4697 0.7895 -0.2093 42081TIP3 H182817 4.245 1.261 3.472 0.0092 0.6448 -1.8531 42081TIP3 H282818 4.219 1.382 3.385 -1.9179 1.4667 -0.2327 42082TIP3 OH282819 10.602 1.720 3.525 0.2965 0.3699 -0.2900 42082TIP3 H182820 10.516 1.761 3.518 0.4010 0.5737 -0.4171 42082TIP3 H282821 10.663 1.787 3.492 0.6274 0.6987 0.9420 42083TIP3 OH282822 11.033 8.607 3.532 0.0615 0.4810 0.1321 42083TIP3 H182823 10.952 8.644 3.567 0.2417 1.0416 -0.0257 42083TIP3 H282824 11.040 8.644 3.444 0.6104 0.6390 0.2339 42084TIP3 OH282825 10.245 7.349 2.115 -0.1142 -0.3916 0.1464 42084TIP3 H182826 10.286 7.317 2.035 -0.9949 -1.3931 0.0645 42084TIP3 H282827 10.187 7.419 2.087 1.4255 0.9644 0.2519 42085TIP3 OH282828 6.510 0.312 4.233 0.2790 0.1389 -0.1254 42085TIP3 H182829 6.462 0.380 4.186 0.7673 0.6855 0.1535 42085TIP3 H282830 6.562 0.360 4.298 0.2278 -0.5398 0.4269 42086TIP3 OH282831 6.854 4.316 0.489 -0.0973 -0.2973 -0.5702 42086TIP3 H182832 6.777 4.370 0.506 0.1174 -0.6966 2.1958 42086TIP3 H282833 6.928 4.374 0.512 0.4865 0.0432 -3.0624 42087TIP3 OH282834 7.296 1.341 4.606 0.2313 0.1807 -0.2067 42087TIP3 H182835 7.377 1.292 4.604 0.2294 0.1866 -0.8224 42087TIP3 H282836 7.253 1.315 4.687 2.4323 2.8044 2.0037 42088TIP3 OH282837 5.835 9.296 1.889 0.1968 0.5085 0.3237 42088TIP3 H182838 5.905 9.232 1.880 -0.7790 -0.4037 -1.2401 42088TIP3 H282839 5.835 9.318 1.982 3.6264 1.8578 0.1473 42089TIP3 OH282840 3.351 7.747 12.452 -0.0267 -0.2596 -0.1443 42089TIP3 H182841 3.318 7.771 12.365 -0.2327 -1.6111 -0.4754 42089TIP3 H282842 3.443 7.772 12.450 -0.0115 -0.3359 -0.7849 42090TIP3 OH282843 1.975 2.624 0.651 -0.2398 -0.6180 0.4144 42090TIP3 H182844 1.915 2.682 0.698 -0.8493 -2.7168 2.3956 42090TIP3 H282845 2.061 2.641 0.689 -0.1331 0.0457 -0.1034 42091TIP3 OH282846 3.785 10.272 3.774 0.0616 -0.0725 0.0077 42091TIP3 H182847 3.876 10.285 3.751 0.8835 -0.0080 2.8407 42091TIP3 H282848 3.748 10.360 3.782 0.0626 -0.0635 -0.0955 42092TIP3 OH282849 9.051 0.484 12.708 0.2218 -0.2853 0.4110 42092TIP3 H182850 8.987 0.497 12.638 -0.6979 0.2415 1.3177 42092TIP3 H282851 9.068 0.390 12.709 -0.0564 -0.3425 -0.2539 42093TIP3 OH282852 7.690 8.304 9.848 -0.2413 -0.0223 1.0041 42093TIP3 H182853 7.732 8.307 9.762 -0.2458 -1.7820 0.9061 42093TIP3 H282854 7.752 8.347 9.907 -0.6760 2.1356 0.0103 42094TIP3 OH282855 10.684 1.271 12.433 0.3769 0.2885 -0.3597 42094TIP3 H182856 10.686 1.199 12.370 1.0397 0.3774 -0.4449 42094TIP3 H282857 10.766 1.264 12.481 -0.0656 0.2910 0.4240 42095TIP3 OH282858 2.007 9.314 2.618 -0.0157 0.6480 0.4018 42095TIP3 H182859 2.102 9.303 2.630 -0.2087 -0.8381 0.8232 42095TIP3 H282860 1.998 9.349 2.530 0.8962 -0.2788 -0.0837 42096TIP3 OH282861 4.436 1.889 3.321 -0.0197 -0.4863 -0.7102 42096TIP3 H182862 4.394 1.803 3.335 0.1352 -0.3783 0.4859 42096TIP3 H282863 4.386 1.949 3.376 -0.2795 0.2534 -1.7297 42097TIP3 OH282864 2.906 6.819 3.311 -0.0736 -0.2175 -0.3721 42097TIP3 H182865 2.837 6.848 3.252 0.5347 -0.0275 -1.0200 42097TIP3 H282866 2.861 6.788 3.389 -0.8819 -0.1217 -0.7935 42098TIP3 OH282867 5.047 5.711 2.224 0.1013 -0.2614 -0.2983 42098TIP3 H182868 5.098 5.759 2.158 0.9087 -2.0674 -1.0553 42098TIP3 H282869 5.102 5.635 2.245 -1.3228 -1.0930 0.5194 42099TIP3 OH282870 1.064 4.272 4.159 0.0863 -0.3602 -0.2902 42099TIP3 H182871 1.027 4.334 4.222 1.0766 -0.2831 0.2342 42099TIP3 H282872 1.068 4.322 4.077 0.1428 0.0217 -0.0616 42100TIP3 OH282873 4.362 0.095 10.372 0.8305 0.4647 0.1618 42100TIP3 H182874 4.398 0.058 10.453 -1.0780 1.2033 1.4338 42100TIP3 H282875 4.434 0.145 10.334 1.9580 -0.4061 1.0623 42101TIP3 OH282876 5.760 1.445 0.229 0.6031 -0.1709 0.5368 42101TIP3 H182877 5.823 1.516 0.243 1.3335 -0.5590 -0.6115 42101TIP3 H282878 5.785 1.378 0.293 1.7599 -0.5583 -0.2799 42102TIP3 OH282879 2.043 0.588 2.625 0.1862 0.3305 -0.4242 42102TIP3 H182880 2.079 0.503 2.651 0.0770 0.4399 0.1045 42102TIP3 H282881 1.951 0.570 2.606 -0.6363 0.8281 2.6013 42103TIP3 OH282882 2.416 9.472 4.546 -0.6038 0.4170 -0.3988 42103TIP3 H182883 2.420 9.417 4.624 -3.2391 1.3429 0.4890 42103TIP3 H282884 2.375 9.417 4.480 -0.7389 0.4528 -0.3447 42104TIP3 OH282885 7.641 6.039 1.328 -0.3752 -0.3204 -0.3666 42104TIP3 H182886 7.665 5.948 1.314 2.3460 0.2042 0.2392 42104TIP3 H282887 7.640 6.050 1.424 -0.5482 0.3014 -0.4314 42105TIP3 OH282888 4.868 10.847 0.796 0.0869 -0.8238 -0.2907 42105TIP3 H182889 4.802 10.882 0.736 0.1838 -0.5457 -0.2353 42105TIP3 H282890 4.892 10.921 0.851 1.8050 -0.4142 -1.5230 42106TIP3 OH282891 2.139 0.729 4.761 -0.4541 0.4580 1.0117 42106TIP3 H182892 2.127 0.804 4.703 -0.1813 0.4559 0.9534 42106TIP3 H282893 2.061 0.730 4.817 -0.7570 0.4126 0.5953 42107TIP3 OH282894 8.586 4.267 4.093 -0.2254 -0.2809 -0.3757 42107TIP3 H182895 8.503 4.259 4.139 0.1974 1.3643 0.7704 42107TIP3 H282896 8.585 4.356 4.056 1.5611 0.3502 0.9073 42108TIP3 OH282897 10.120 10.524 1.543 -1.1224 -0.1264 -0.2771 42108TIP3 H182898 10.118 10.456 1.611 0.4683 0.6867 0.6338 42108TIP3 H282899 10.196 10.577 1.565 -0.4553 0.0685 -2.8239 42109TIP3 OH282900 0.568 0.281 2.344 -0.3364 -0.1940 0.4288 42109TIP3 H182901 0.593 0.335 2.269 -0.2429 0.3274 0.8286 42109TIP3 H282902 0.604 0.194 2.324 -1.8332 -0.5478 -0.9564 42110TIP3 OH282903 11.572 10.916 2.563 0.3177 0.2603 -0.3904 42110TIP3 H182904 11.542 10.900 2.474 -1.2769 -1.4121 0.3947 42110TIP3 H282905 11.601 10.831 2.595 0.6827 0.7989 0.7762 42111TIP3 OH282906 0.998 3.172 12.350 -0.5420 -0.2714 -0.3087 42111TIP3 H182907 0.909 3.209 12.348 -0.8215 -0.6537 2.1069 42111TIP3 H282908 1.018 3.165 12.444 2.0917 -0.0970 -0.8085 42112TIP3 OH282909 11.191 0.900 10.313 0.2094 -0.0914 0.0496 42112TIP3 H182910 11.121 0.909 10.248 -0.4665 2.3635 1.0219 42112TIP3 H282911 11.271 0.889 10.261 -0.6054 -0.7904 -1.1165 42113TIP3 OH282912 3.522 4.665 0.521 0.1168 -0.1267 -0.3863 42113TIP3 H182913 3.473 4.746 0.511 0.5157 0.0658 -0.8902 42113TIP3 H282914 3.602 4.691 0.567 -0.6225 -0.5934 1.2335 42114TIP3 OH282915 10.815 8.052 0.454 -0.0492 0.4311 -0.0406 42114TIP3 H182916 10.724 8.024 0.461 0.1937 -0.4839 -0.4866 42114TIP3 H282917 10.819 8.132 0.508 -0.5875 -0.7478 1.8631 42115TIP3 OH282918 11.398 9.037 0.860 -0.8692 -0.2256 -0.1747 42115TIP3 H182919 11.414 9.007 0.950 -1.7201 -0.0120 0.0637 42115TIP3 H282920 11.391 9.132 0.868 -1.2237 -0.2288 -0.4108 42116TIP3 OH282921 8.380 2.825 13.225 -0.2188 0.2142 0.2949 42116TIP3 H182922 8.327 2.747 13.210 0.5113 -0.1632 -0.3534 42116TIP3 H282923 8.456 2.815 13.168 0.8166 0.5069 1.5601 42117TIP3 OH282924 4.745 1.094 1.551 0.3249 0.3474 -0.6570 42117TIP3 H182925 4.739 1.113 1.458 0.9024 -1.0655 -1.0058 42117TIP3 H282926 4.826 1.044 1.561 0.0066 0.0260 0.5279 42118TIP3 OH282927 9.151 10.012 4.467 -0.5506 -0.2941 0.1336 42118TIP3 H182928 9.114 10.043 4.550 0.2715 0.6227 0.1729 42118TIP3 H282929 9.229 10.066 4.454 0.5355 -1.8654 -0.1698 42119TIP3 OH282930 9.588 10.048 2.095 -0.8021 0.4238 0.5513 42119TIP3 H182931 9.659 10.050 2.032 -2.0066 0.7793 -0.8587 42119TIP3 H282932 9.557 9.957 2.094 -2.1572 0.8566 -0.9909 42120TIP3 OH282933 8.677 9.240 3.850 -0.3276 0.1910 -0.1218 42120TIP3 H182934 8.603 9.186 3.876 -0.3350 -1.3152 -2.8764 42120TIP3 H282935 8.714 9.272 3.932 -0.5670 -3.6797 1.7122 42121TIP3 OH282936 10.117 1.603 0.424 0.6892 0.3276 0.6076 42121TIP3 H182937 10.096 1.614 0.331 -0.0488 1.2405 0.8686 42121TIP3 H282938 10.137 1.691 0.454 2.4897 -0.1726 0.9696 42122TIP3 OH282939 2.872 6.370 2.185 -0.1329 -0.7343 0.2072 42122TIP3 H182940 2.881 6.435 2.255 1.2415 -0.9499 0.2550 42122TIP3 H282941 2.778 6.363 2.171 -0.3766 0.0974 1.2960 42123TIP3 OH282942 9.823 0.073 0.058 0.0505 0.0411 -0.1979 42123TIP3 H182943 9.874 0.007 0.010 0.9585 0.2971 0.3922 42123TIP3 H282944 9.738 0.031 0.073 1.1193 -1.6851 1.5800 42124TIP3 OH282945 5.652 8.183 2.268 0.1348 0.1340 0.6619 42124TIP3 H182946 5.677 8.091 2.268 1.5813 0.5006 0.5635 42124TIP3 H282947 5.722 8.227 2.316 -0.0303 1.3055 -0.1181 42125TIP3 OH282948 4.496 0.060 3.175 -0.1964 -0.1070 1.0156 42125TIP3 H182949 4.569 0.092 3.229 -0.1740 -0.4401 1.1851 42125TIP3 H282950 4.516 -0.032 3.161 0.1664 0.1431 -0.1832 42126TIP3 OH282951 9.005 0.096 1.713 0.2942 -0.0847 0.0856 42126TIP3 H182952 9.100 0.091 1.716 0.2422 -1.4150 0.1170 42126TIP3 H282953 8.983 0.171 1.769 1.3658 1.1424 -1.0736 42127TIP3 OH282954 6.177 0.911 11.158 0.0573 0.0240 0.6553 42127TIP3 H182955 6.267 0.937 11.141 0.1171 -0.6455 -0.0828 42127TIP3 H282956 6.173 0.897 11.252 0.3293 1.5138 0.9192 42128TIP3 OH282957 2.094 6.727 1.602 0.0666 -0.5396 0.5788 42128TIP3 H182958 2.164 6.662 1.595 0.0518 -0.4087 -1.2102 42128TIP3 H282959 2.045 6.718 1.521 -1.3109 0.1783 1.2990 42129TIP3 OH282960 8.021 0.275 4.858 -0.2483 0.1875 0.2712 42129TIP3 H182961 7.991 0.357 4.818 -0.3720 0.7688 1.5056 42129TIP3 H282962 8.092 0.302 4.916 1.7853 -0.9855 -1.5351 42130TIP3 OH282963 7.644 11.638 3.910 0.4875 -0.1990 -0.0418 42130TIP3 H182964 7.627 11.556 3.956 0.2111 -0.0209 0.1711 42130TIP3 H282965 7.645 11.614 3.817 1.1992 -0.5865 0.0539 42131TIP3 OH282966 9.572 1.171 0.082 0.1770 -0.2598 0.5317 42131TIP3 H182967 9.492 1.210 0.119 0.5698 0.6619 0.4289 42131TIP3 H282968 9.564 1.186 -0.012 1.0594 0.9912 0.6352 42132TIP3 OH282969 8.941 6.617 3.759 0.1846 -1.8045 0.0458 42132TIP3 H182970 9.023 6.620 3.809 -1.0937 2.9271 2.3426 42132TIP3 H282971 8.962 6.658 3.676 0.5035 -2.4116 -0.1860 42133TIP3 OH282972 8.112 9.319 0.904 -0.0092 -0.1067 0.2697 42133TIP3 H182973 8.116 9.280 0.991 -1.4238 2.6580 1.7001 42133TIP3 H282974 8.021 9.347 0.894 -0.1379 -1.1419 -2.5436 42134TIP3 OH282975 4.014 1.693 2.278 0.2717 0.2202 0.3035 42134TIP3 H182976 4.071 1.616 2.276 0.0469 0.0420 0.6242 42134TIP3 H282977 4.052 1.753 2.215 1.8689 0.8402 1.7721 42135TIP3 OH282978 11.177 8.385 12.536 0.0025 0.2278 0.4261 42135TIP3 H182979 11.230 8.440 12.594 0.8576 -0.9553 0.8125 42135TIP3 H282980 11.188 8.297 12.572 -2.3097 -0.0490 0.5633 42136TIP3 OH282981 3.129 3.096 13.034 -0.1958 0.1737 -0.5252 42136TIP3 H182982 3.214 3.052 13.034 0.4535 1.3773 -1.5596 42136TIP3 H282983 3.079 3.050 13.102 1.0243 -1.0168 -0.3842 42137TIP3 OH282984 5.153 2.137 0.428 0.2349 -0.2111 0.2020 42137TIP3 H182985 5.126 2.228 0.414 -0.3911 -0.6435 -1.5574 42137TIP3 H282986 5.236 2.130 0.383 0.4926 -0.4247 0.6984 42138TIP3 OH282987 5.709 6.755 2.858 0.3021 0.3105 0.7427 42138TIP3 H182988 5.748 6.802 2.933 0.1798 -1.7754 2.2019 42138TIP3 H282989 5.769 6.682 2.842 -0.5539 -0.2158 -0.1330 42139TIP3 OH282990 2.936 9.893 2.921 0.0698 0.0183 0.0005 42139TIP3 H182991 2.954 9.854 3.006 0.0439 1.7166 0.8373 42139TIP3 H282992 2.926 9.819 2.861 2.3579 -1.1818 0.9945 42140TIP3 OH282993 5.219 10.236 5.213 0.4346 -0.2434 0.5377 42140TIP3 H182994 5.248 10.152 5.176 1.5245 0.6991 -0.8320 42140TIP3 H282995 5.284 10.256 5.281 2.0906 1.0024 -1.3216 42141TIP3 OH282996 5.046 7.153 3.454 0.0929 0.3870 0.4265 42141TIP3 H182997 5.087 7.090 3.395 -2.1928 -0.9064 0.0743 42141TIP3 H282998 5.099 7.152 3.533 2.4877 1.1798 -1.0807 42142TIP3 OH282999 0.911 6.268 3.778 0.7509 -0.2704 -0.3835 42142TIP3 H183000 0.884 6.275 3.686 0.7769 1.6293 -0.2758 42142TIP3 H283001 0.950 6.353 3.798 -0.6249 -0.0818 1.8186 42143TIP3 OH283002 4.869 11.154 11.079 -0.3853 0.1301 0.0559 42143TIP3 H183003 4.802 11.169 11.013 -1.2946 1.1957 1.1815 42143TIP3 H283004 4.821 11.133 11.159 0.6457 -0.1058 0.6416 42144TIP3 OH283005 10.692 8.966 4.067 -0.4708 -0.4532 -0.2811 42144TIP3 H183006 10.769 8.922 4.030 -0.8845 -0.1117 -1.6275 42144TIP3 H283007 10.728 9.027 4.131 0.1931 -1.9389 0.8297 42145TIP3 OH283008 1.478 9.611 1.724 -0.4550 -0.7071 -0.2753 42145TIP3 H183009 1.382 9.611 1.726 -0.6287 -4.9228 -0.7224 42145TIP3 H283010 1.503 9.602 1.816 -0.2455 2.3263 0.0858 42146TIP3 OH283011 9.899 9.519 4.775 0.8363 -0.0871 -0.3068 42146TIP3 H183012 9.861 9.604 4.797 0.0583 -0.2561 -0.9663 42146TIP3 H283013 9.985 9.519 4.818 0.1741 0.3652 1.0594 42147TIP3 OH283014 1.949 8.844 10.709 0.1087 -0.2928 -0.1542 42147TIP3 H183015 1.932 8.881 10.623 0.3694 -1.7459 -0.8674 42147TIP3 H283016 2.043 8.855 10.722 0.1579 -0.5414 -0.2923 42148TIP3 OH283017 2.502 1.397 4.239 0.3556 0.0604 -0.5634 42148TIP3 H183018 2.497 1.359 4.151 -0.6882 0.3626 -0.6438 42148TIP3 H283019 2.509 1.321 4.297 0.3861 -0.1667 -0.8598 42149TIP3 OH283020 11.172 1.470 12.927 -0.3519 0.5252 0.1703 42149TIP3 H183021 11.081 1.442 12.918 -0.1976 -0.3531 1.1647 42149TIP3 H283022 11.200 1.435 13.011 1.3799 -0.5440 -0.8010 42150TIP3 OH283023 9.065 4.931 5.463 -0.2957 0.2538 -0.0845 42150TIP3 H183024 9.034 4.995 5.399 -0.9034 -0.8170 -0.8944 42150TIP3 H283025 8.986 4.885 5.492 0.2719 -1.1339 -0.6475 42151TIP3 OH283026 9.429 2.621 0.369 0.1611 0.0826 0.2374 42151TIP3 H183027 9.438 2.536 0.325 -0.3923 0.5714 -0.8469 42151TIP3 H283028 9.366 2.669 0.316 0.3562 1.1243 0.9268 42152TIP3 OH283029 9.528 10.161 4.264 -0.5109 0.3820 -0.4765 42152TIP3 H183030 9.603 10.220 4.271 -1.9593 2.4252 -0.9173 42152TIP3 H283031 9.564 10.074 4.277 2.0963 1.1705 -1.7732 42153TIP3 OH283032 10.677 3.534 1.130 -0.8910 0.1333 -0.0146 42153TIP3 H183033 10.607 3.540 1.196 0.5369 -0.5356 1.6701 42153TIP3 H283034 10.740 3.601 1.156 -0.5140 0.1771 -1.0149 42154TIP3 OH283035 9.490 9.203 10.390 0.0132 0.3703 -0.2892 42154TIP3 H183036 9.443 9.198 10.307 0.6747 -0.4620 -0.6325 42154TIP3 H283037 9.566 9.259 10.372 -0.1171 0.6046 -0.1091 42155TIP3 OH283038 2.184 1.493 2.289 0.2199 0.3974 -0.5348 42155TIP3 H183039 2.121 1.451 2.230 -0.4042 -1.6803 1.4636 42155TIP3 H283040 2.258 1.432 2.291 0.1281 0.3007 0.9425 42156TIP3 OH283041 0.436 9.687 2.717 0.9556 -0.0041 0.6782 42156TIP3 H183042 0.448 9.692 2.622 0.7561 -0.6379 0.6170 42156TIP3 H283043 0.358 9.633 2.729 1.9315 -1.3287 1.2466 42157TIP3 OH283044 4.614 1.264 11.411 0.0047 0.4800 0.4962 42157TIP3 H183045 4.596 1.325 11.339 -0.0336 -1.2976 -1.0633 42157TIP3 H283046 4.533 1.261 11.462 -0.9108 -0.2300 -0.9458 42158TIP3 OH283047 9.830 0.664 4.378 -0.3374 0.3219 -0.8286 42158TIP3 H183048 9.795 0.740 4.332 -1.0441 0.5878 0.1243 42158TIP3 H283049 9.877 0.700 4.454 0.6389 -0.1181 -1.2004 42159TIP3 OH283050 4.627 0.455 12.854 -0.0891 0.2603 0.5521 42159TIP3 H183051 4.678 0.378 12.832 -0.4376 -0.1865 1.2753 42159TIP3 H283052 4.616 0.501 12.771 1.2125 0.2078 0.3384 42160TIP3 OH283053 2.830 5.600 1.224 0.1174 -0.7557 -0.0215 42160TIP3 H183054 2.889 5.673 1.208 -0.3451 -0.2566 0.4932 42160TIP3 H283055 2.859 5.563 1.307 0.6412 -1.4615 -0.5033 42161TIP3 OH283056 2.244 1.163 2.188 -0.1099 -0.5138 -0.0764 42161TIP3 H183057 2.149 1.159 2.199 -0.4606 -2.7737 -2.9067 42161TIP3 H283058 2.276 1.078 2.219 0.6105 -0.8697 -1.6778 42162TIP3 OH283059 8.570 6.333 1.252 -0.1195 0.7662 -0.1235 42162TIP3 H183060 8.577 6.249 1.207 -0.0012 1.4984 -1.5338 42162TIP3 H283061 8.651 6.340 1.302 0.5091 0.6447 -1.1002 42163TIP3 OH283062 1.338 9.568 3.148 0.1608 -0.3111 -0.3215 42163TIP3 H183063 1.321 9.483 3.188 0.3455 -0.2690 -0.1554 42163TIP3 H283064 1.419 9.556 3.098 -0.1072 -0.3853 -0.7438 42164TIP3 OH283065 1.175 1.941 1.286 0.1940 -0.2059 -0.1101 42164TIP3 H183066 1.171 2.029 1.323 0.0370 -0.8425 1.4325 42164TIP3 H283067 1.158 1.883 1.360 -0.4042 -1.5164 -1.2387 42165TIP3 OH283068 7.894 6.047 4.737 -0.2703 0.7257 0.1345 42165TIP3 H183069 7.974 6.097 4.754 -1.0883 2.6840 -1.3607 42165TIP3 H283070 7.828 6.087 4.793 -0.8903 1.1897 -0.9055 42166TIP3 OH283071 8.169 2.291 3.267 -0.1059 -0.3678 -0.6742 42166TIP3 H183072 8.075 2.278 3.251 -0.8900 1.1050 2.0921 42166TIP3 H283073 8.192 2.225 3.331 -0.1807 1.3585 1.2456 42167TIP3 OH283074 10.335 0.308 13.267 0.5545 -0.5728 -0.2723 42167TIP3 H183075 10.427 0.284 13.273 0.5610 -0.4668 0.0998 42167TIP3 H283076 10.288 0.234 13.306 0.5571 -0.1430 0.5831 42168TIP3 OH283077 1.513 5.804 2.343 -0.4907 0.2043 0.3653 42168TIP3 H183078 1.439 5.838 2.393 -1.0366 -1.6581 0.8949 42168TIP3 H283079 1.587 5.811 2.403 -0.0366 2.6526 -0.3797 42169TIP3 OH283080 2.194 9.632 12.674 0.0850 -0.3874 -0.0308 42169TIP3 H183081 2.259 9.702 12.676 -0.4887 0.1611 -0.1533 42169TIP3 H283082 2.116 9.673 12.636 -0.4469 -0.9356 0.4527 42170TIP3 OH283083 4.998 11.294 4.266 -0.1873 -0.3242 -0.5357 42170TIP3 H183084 5.019 11.369 4.321 -0.3742 -0.1131 -0.7541 42170TIP3 H283085 5.057 11.301 4.191 1.3560 -1.5936 0.4718 42171TIP3 OH283086 10.447 8.088 2.769 -0.1147 0.1394 0.0767 42171TIP3 H183087 10.448 8.151 2.697 0.4090 1.1344 0.9237 42171TIP3 H283088 10.532 8.099 2.811 -0.3511 -0.5455 0.7453 42172TIP3 OH283089 11.482 0.624 2.856 -0.6696 0.1469 0.4124 42172TIP3 H183090 11.457 0.693 2.916 -0.9143 -0.9881 1.6705 42172TIP3 H283091 11.408 0.563 2.857 0.2550 -1.0140 0.7289 42173TIP3 OH283092 10.150 1.752 4.283 -0.6289 -0.3815 0.2066 42173TIP3 H183093 10.185 1.841 4.292 0.3193 -0.4833 -1.8558 42173TIP3 H283094 10.055 1.763 4.284 -0.5327 0.7527 -0.5762 42174TIP3 OH283095 10.200 10.346 1.760 0.1611 -0.7570 0.1595 42174TIP3 H183096 10.256 10.405 1.811 -0.8351 0.1338 0.2454 42174TIP3 H283097 10.208 10.262 1.805 -0.5581 -0.0328 1.7066 42175TIP3 OH283098 3.289 11.406 9.794 -0.1642 -0.0194 -0.6517 42175TIP3 H183099 3.321 11.366 9.874 -0.5062 0.8888 -0.0397 42175TIP3 H283100 3.240 11.337 9.750 -1.4990 -0.0591 0.8182 42176TIP3 OH283101 4.338 6.029 3.910 -0.1678 0.2219 0.2932 42176TIP3 H183102 4.362 6.122 3.903 -0.5277 0.3212 0.3558 42176TIP3 H283103 4.279 6.015 3.836 1.3540 -0.4368 -0.8741 42177TIP3 OH283104 1.726 7.887 4.608 0.4179 0.3490 -0.3909 42177TIP3 H183105 1.701 7.796 4.625 0.1243 0.5017 0.0110 42177TIP3 H283106 1.821 7.884 4.597 0.3067 -0.1454 -1.3295 42178TIP3 OH283107 4.233 5.106 5.267 -0.5824 -1.1114 0.1898 42178TIP3 H183108 4.213 5.013 5.280 -1.2542 -0.9962 0.0310 42178TIP3 H283109 4.189 5.149 5.341 1.3416 -1.0831 1.3812 42179TIP3 OH283110 7.149 6.985 0.535 0.5201 0.1246 -0.2959 42179TIP3 H183111 7.159 7.023 0.622 0.9356 -1.2610 0.2920 42179TIP3 H283112 7.139 6.891 0.551 -1.4806 0.0352 -1.6058 42180TIP3 OH283113 8.618 2.343 2.522 0.0989 0.1714 0.8730 42180TIP3 H183114 8.640 2.297 2.603 1.6032 -0.5590 0.1056 42180TIP3 H283115 8.528 2.374 2.535 -0.2529 -1.2805 2.2037 42181TIP3 OH283116 7.967 11.131 2.600 0.2044 -0.7372 -0.0632 42181TIP3 H183117 8.060 11.150 2.614 -0.2866 1.4671 0.5995 42181TIP3 H283118 7.923 11.216 2.609 -1.6754 -1.3261 -2.4544 42182TIP3 OH283119 1.489 10.841 12.662 0.1539 0.3104 0.1422 42182TIP3 H183120 1.456 10.923 12.698 0.7142 0.0485 1.2924 42182TIP3 H283121 1.416 10.780 12.671 0.5161 0.0615 1.5203 42183TIP3 OH283122 0.244 1.337 4.106 -0.4169 0.3148 0.4919 42183TIP3 H183123 0.304 1.392 4.157 -0.8338 2.7920 -1.4948 42183TIP3 H283124 0.281 1.336 4.018 -1.9772 -0.1789 -0.1953 42184TIP3 OH283125 1.213 9.640 2.748 0.3400 0.0785 0.2142 42184TIP3 H183126 1.118 9.648 2.742 0.2540 0.8692 1.9193 42184TIP3 H283127 1.228 9.547 2.763 -0.2614 0.0639 0.8293 42185TIP3 OH283128 8.155 1.615 1.719 0.3853 -0.4188 0.3870 42185TIP3 H183129 8.224 1.605 1.784 2.7725 -0.0336 -1.9206 42185TIP3 H283130 8.138 1.527 1.687 0.7818 -0.3753 0.0454 42186TIP3 OH283131 8.516 9.803 11.859 -0.0583 0.1938 -0.4454 42186TIP3 H183132 8.436 9.792 11.910 0.4842 0.2608 0.4214 42186TIP3 H283133 8.505 9.742 11.785 -0.1307 -1.1177 0.6127 42187TIP3 OH283134 1.136 0.418 3.158 0.0185 0.6009 0.3410 42187TIP3 H183135 1.149 0.381 3.246 -0.0281 0.3713 0.2506 42187TIP3 H283136 1.041 0.424 3.148 0.0320 1.7415 0.7722 42188TIP3 OH283137 9.587 2.475 2.312 -0.6477 -0.1892 0.1589 42188TIP3 H183138 9.659 2.422 2.277 -0.5389 -0.5545 0.9114 42188TIP3 H283139 9.514 2.460 2.252 -0.9407 -2.0333 0.9078 42189TIP3 OH283140 9.297 2.591 4.468 0.3669 0.0062 0.4038 42189TIP3 H183141 9.289 2.563 4.377 -2.1585 3.3802 -0.6249 42189TIP3 H283142 9.303 2.510 4.518 1.9805 -1.9807 -2.6887 42190TIP3 OH283143 0.502 8.517 0.986 -0.6236 0.3942 0.2471 42190TIP3 H183144 0.527 8.426 0.965 1.1310 1.2378 -1.6790 42190TIP3 H283145 0.498 8.561 0.901 0.0990 2.4869 1.2257 42191TIP3 OH283146 0.914 9.489 4.431 -0.2876 0.1289 0.0213 42191TIP3 H183147 0.880 9.502 4.343 -1.8022 2.0933 0.8165 42191TIP3 H283148 0.912 9.576 4.471 2.9238 -0.2015 1.1711 42192TIP3 OH283149 3.866 7.568 12.154 -0.1606 -0.7558 0.0112 42192TIP3 H183150 3.888 7.623 12.230 0.6987 0.4043 -1.0330 42192TIP3 H283151 3.927 7.495 12.159 -0.4462 -0.9507 0.7131 42193TIP3 OH283152 3.256 9.834 13.354 0.4536 -0.0469 -0.0511 42193TIP3 H183153 3.239 9.807 13.264 3.5247 1.4531 -1.2563 42193TIP3 H283154 3.343 9.799 13.373 -0.3823 -0.8815 2.6376 42194TIP3 OH283155 1.614 0.267 9.223 -0.9662 0.1465 -0.3716 42194TIP3 H183156 1.543 0.204 9.210 0.1169 -1.4097 0.8183 42194TIP3 H283157 1.693 0.221 9.195 0.0416 0.3968 1.8433 42195TIP3 OH283158 0.294 1.506 11.743 0.3200 0.1488 -0.1506 42195TIP3 H183159 0.354 1.579 11.759 -0.1046 0.6068 -0.5671 42195TIP3 H283160 0.291 1.458 11.825 -0.5522 1.4948 0.6427 42196TIP3 OH283161 9.661 7.078 0.688 0.3516 -0.2853 0.1737 42196TIP3 H183162 9.667 7.055 0.780 0.4581 2.4593 0.9600 42196TIP3 H283163 9.725 7.148 0.676 0.1724 -0.3958 -1.9464 42197TIP3 OH283164 8.477 4.987 3.878 0.2587 0.5120 -0.0348 42197TIP3 H183165 8.382 4.989 3.866 0.1997 -1.6548 -0.3941 42197TIP3 H283166 8.505 5.076 3.859 -2.1152 2.5872 4.5104 42198TIP3 OH283167 1.045 7.919 4.633 0.0744 0.0543 0.2930 42198TIP3 H183168 1.058 7.826 4.615 0.0877 -0.0858 0.9918 42198TIP3 H283169 1.011 7.955 4.551 -1.9766 -0.9815 0.6181 42199TIP3 OH283170 8.435 4.093 4.534 -0.0749 -0.0370 0.1900 42199TIP3 H183171 8.490 4.127 4.464 0.2706 0.2180 0.5781 42199TIP3 H283172 8.396 4.170 4.574 0.9391 -0.0423 1.2608 42200TIP3 OH283173 1.201 7.506 13.371 -0.9837 0.4918 -0.0537 42200TIP3 H183174 1.231 7.535 13.457 -1.3791 -0.7857 0.5483 42200TIP3 H283175 1.256 7.552 13.309 0.2566 0.3903 0.9319 42201TIP3 OH283176 2.189 10.903 1.460 0.1368 0.0799 -0.1763 42201TIP3 H183177 2.158 10.817 1.488 1.2219 -1.2208 -2.6342 42201TIP3 H283178 2.110 10.954 1.445 -0.5697 -0.9315 0.0061 42202TIP3 OH283179 5.255 6.377 3.055 0.2954 -0.0316 -0.1568 42202TIP3 H183180 5.299 6.453 3.095 2.3754 -1.3255 0.1587 42202TIP3 H283181 5.317 6.347 2.988 -2.2747 0.9389 -3.2172 42203TIP3 OH283182 7.961 4.000 10.190 0.3296 -0.1776 0.2183 42203TIP3 H183183 7.962 3.926 10.130 2.0293 -0.5679 0.6537 42203TIP3 H283184 8.041 4.049 10.167 -0.7469 1.5220 -0.0519 42204TIP3 OH283185 0.991 9.505 5.077 -0.2950 -0.1089 0.0346 42204TIP3 H183186 0.904 9.505 5.117 -0.1814 0.5010 0.2888 42204TIP3 H283187 0.974 9.519 4.984 -0.3706 2.4391 0.3695 42205TIP3 OH283188 1.460 8.921 3.797 -0.1945 -0.0043 -0.0034 42205TIP3 H183189 1.479 8.968 3.878 0.3311 0.3348 -0.3204 42205TIP3 H283190 1.529 8.856 3.790 1.1016 1.4407 -1.3245 42206TIP3 OH283191 6.944 10.598 11.169 -0.6491 -0.0207 -0.7395 42206TIP3 H183192 6.901 10.619 11.086 0.7594 -0.7818 -1.6961 42206TIP3 H283193 7.036 10.588 11.146 -0.2269 -0.2273 0.9403 42207TIP3 OH283194 0.056 2.179 2.502 -0.2009 0.0230 0.2014 42207TIP3 H183195 0.034 2.230 2.580 -1.8230 1.3610 -1.0328 42207TIP3 H283196 0.147 2.200 2.483 0.0467 0.0928 1.4271 42208TIP3 OH283197 7.802 0.463 2.649 -0.1944 0.0468 -0.1903 42208TIP3 H183198 7.823 0.401 2.580 -0.1929 1.1299 -1.1922 42208TIP3 H283199 7.887 0.485 2.688 0.0867 1.1023 -1.3339 42209TIP3 OH283200 6.571 6.081 3.582 0.8187 0.3953 -0.3193 42209TIP3 H183201 6.653 6.082 3.632 -0.2728 0.8573 1.5931 42209TIP3 H283202 6.522 6.157 3.614 -0.4727 -0.0282 -1.1899 42210TIP3 OH283203 10.949 6.429 3.431 0.4514 0.3839 -0.6466 42210TIP3 H183204 11.041 6.407 3.417 0.6430 0.2981 0.6528 42210TIP3 H283205 10.938 6.432 3.526 -1.3396 -1.5466 -0.7068 42211TIP3 OH283206 9.463 3.000 12.078 -0.1021 0.4253 0.3461 42211TIP3 H183207 9.420 2.922 12.043 -0.8583 1.2287 -0.6153 42211TIP3 H283208 9.437 3.070 12.018 1.5602 1.1941 0.4647 42212TIP3 OH283209 8.076 6.972 1.130 0.6116 0.0758 -0.4578 42212TIP3 H183210 8.053 7.056 1.091 -0.1286 -1.0302 -2.5582 42212TIP3 H283211 8.156 6.945 1.084 1.2117 -0.1133 0.6439 42213TIP3 OH283212 3.586 10.897 13.175 0.1089 0.0197 0.3328 42213TIP3 H183213 3.603 10.908 13.081 -0.7619 -0.6647 0.0762 42213TIP3 H283214 3.540 10.813 13.181 2.3126 -1.1918 1.6396 42214TIP3 OH283215 2.172 8.096 12.147 0.2088 -0.3087 -0.0832 42214TIP3 H183216 2.133 8.010 12.165 -0.3950 0.1398 0.8438 42214TIP3 H283217 2.217 8.119 12.228 0.7020 0.0746 -0.4612 42215TIP3 OH283218 11.079 8.477 0.648 0.4069 0.0445 -0.2778 42215TIP3 H183219 11.072 8.382 0.632 0.9003 -0.2788 1.2426 42215TIP3 H283220 11.173 8.493 0.652 0.3275 0.2733 1.1373 42216TIP3 OH283221 8.831 9.924 12.381 -0.3064 -0.0059 0.0267 42216TIP3 H183222 8.869 9.868 12.449 1.3865 -2.2197 -2.5634 42216TIP3 H283223 8.889 10.000 12.378 1.8715 -1.6040 -1.3081 42217TIP3 OH283224 8.945 4.121 3.246 -0.2096 0.5539 -0.4259 42217TIP3 H183225 8.897 4.204 3.242 -2.8798 -0.7974 0.9682 42217TIP3 H283226 8.884 4.056 3.214 0.5764 -1.2974 1.5649 42218TIP3 OH283227 5.160 4.595 12.524 -0.0427 0.0948 -0.1486 42218TIP3 H183228 5.161 4.624 12.433 1.8789 0.2438 -0.1215 42218TIP3 H283229 5.151 4.499 12.519 0.2130 0.0885 -0.5057 42219TIP3 OH283230 4.522 9.910 13.125 -0.1843 0.0693 0.0648 42219TIP3 H183231 4.532 9.906 13.220 0.5038 1.3770 0.0733 42219TIP3 H283232 4.585 9.976 13.097 -0.7133 0.0516 -1.2494 42220TIP3 OH283233 1.970 9.914 4.456 -0.2816 -0.3749 -0.0290 42220TIP3 H183234 1.952 9.906 4.362 1.5920 -1.9997 -0.3204 42220TIP3 H283235 1.886 9.896 4.498 -1.2687 0.8586 -1.3729 42221TIP3 OH283236 2.005 8.614 13.057 0.1155 -0.3868 -0.5329 42221TIP3 H183237 2.027 8.707 13.063 -0.0811 -0.4213 1.1208 42221TIP3 H283238 2.035 8.588 12.970 1.1120 0.9774 -0.6255 42222TIP3 OH283239 6.650 8.597 10.503 -0.1104 -0.1786 0.8944 42222TIP3 H183240 6.727 8.620 10.555 -0.9653 2.2984 1.2143 42222TIP3 H283241 6.577 8.605 10.564 -0.8743 0.1830 -0.0430 42223TIP3 OH283242 6.543 10.773 1.403 -0.0823 0.4266 0.4380 42223TIP3 H183243 6.566 10.693 1.355 0.2385 1.7013 -1.6485 42223TIP3 H283244 6.609 10.778 1.473 -0.1073 -1.0978 0.6121 42224TIP3 OH283245 6.563 10.558 4.303 -0.0785 0.4280 0.3816 42224TIP3 H183246 6.486 10.556 4.246 -0.5336 0.0128 0.9835 42224TIP3 H283247 6.532 10.602 4.383 0.4355 0.6542 0.4589 42225TIP3 OH283248 8.913 7.714 2.928 0.1603 0.2976 0.3903 42225TIP3 H183249 8.956 7.727 2.844 -1.2935 0.1903 -0.4000 42225TIP3 H283250 8.847 7.647 2.911 -0.9681 1.1397 1.3048 42226TIP3 OH283251 7.501 7.814 12.915 -0.2255 0.4747 0.2153 42226TIP3 H183252 7.567 7.746 12.899 -0.8439 -0.1175 0.1728 42226TIP3 H283253 7.525 7.884 12.854 0.5810 0.4259 0.4547 42227TIP3 OH283254 2.059 8.062 1.004 0.5901 -0.3086 -0.2944 42227TIP3 H183255 2.108 7.980 1.016 -1.1646 -1.2167 1.1045 42227TIP3 H283256 1.975 8.034 0.968 0.2660 0.9952 -0.6058 42228TIP3 OH283257 5.764 10.288 2.643 0.1999 -0.4186 0.7621 42228TIP3 H183258 5.752 10.197 2.619 -0.1113 -0.1629 -0.0785 42228TIP3 H283259 5.724 10.296 2.729 3.1930 -1.8445 2.4415 42229TIP3 OH283260 10.635 0.293 0.257 -0.4506 0.7135 -0.2799 42229TIP3 H183261 10.637 0.306 0.352 -1.3525 2.6874 -0.4796 42229TIP3 H283262 10.695 0.220 0.241 -0.1147 0.4900 1.7760 42230TIP3 OH283263 8.907 1.723 13.411 0.3389 0.3411 0.2820 42230TIP3 H183264 8.832 1.780 13.425 1.0606 1.8491 -1.5717 42230TIP3 H283265 8.895 1.688 13.323 1.0957 -0.5388 0.5073 42231TIP3 OH283266 0.697 5.105 2.645 0.9322 0.3184 -0.0588 42231TIP3 H183267 0.740 5.060 2.572 1.0777 1.1460 -0.4994 42231TIP3 H283268 0.751 5.182 2.661 0.1596 0.8596 0.0253 42232TIP3 OH283269 9.412 4.485 3.368 -0.2983 0.0875 -0.0662 42232TIP3 H183270 9.402 4.405 3.421 -0.7157 0.4561 0.4213 42232TIP3 H283271 9.327 4.495 3.324 0.1568 -0.4097 -1.1022 42233TIP3 OH283272 0.579 0.815 1.683 0.5204 -0.1451 -0.2109 42233TIP3 H183273 0.606 0.828 1.774 -0.8962 -2.1571 0.5813 42233TIP3 H283274 0.655 0.774 1.641 0.7935 -0.2308 0.3591 42234TIP3 OH283275 4.668 8.366 1.530 -0.2816 0.6437 -0.4152 42234TIP3 H183276 4.712 8.384 1.447 0.0605 -3.5422 -1.3680 42234TIP3 H283277 4.737 8.372 1.596 0.4762 -0.1238 -1.0997 42235TIP3 OH283278 6.000 5.702 1.075 0.7784 0.4924 0.2471 42235TIP3 H183279 6.073 5.668 1.127 0.1533 1.1690 1.6110 42235TIP3 H283280 5.924 5.694 1.133 -0.5044 -1.2691 -1.5168 42236TIP3 OH283281 1.119 1.314 10.175 -0.8479 -0.4219 0.4253 42236TIP3 H183282 1.076 1.232 10.201 2.3416 -2.6195 -0.6223 42236TIP3 H283283 1.169 1.291 10.097 1.4471 2.1476 1.0020 42237TIP3 OH283284 11.072 6.566 3.215 -0.8505 -0.4373 -0.5028 42237TIP3 H183285 11.128 6.512 3.159 -0.5799 0.1867 -0.8508 42237TIP3 H283286 11.008 6.505 3.251 0.3062 -1.2608 0.2477 42238TIP3 OH283287 2.261 10.241 1.340 -0.0453 0.0458 -0.0130 42238TIP3 H183288 2.174 10.265 1.372 -0.9024 0.2528 -2.2840 42238TIP3 H283289 2.243 10.182 1.266 1.8142 -1.2136 0.4613 42239TIP3 OH283290 9.303 10.839 3.139 -0.3101 -0.4044 0.6896 42239TIP3 H183291 9.286 10.929 3.111 0.2816 0.2078 2.1626 42239TIP3 H283292 9.366 10.805 3.075 -0.4439 0.2757 0.1891 42240TIP3 OH283293 7.097 7.684 4.765 0.3880 0.7433 -0.4789 42240TIP3 H183294 7.083 7.753 4.700 -0.5660 0.3913 -0.6589 42240TIP3 H283295 7.048 7.609 4.732 0.3712 0.3768 0.3514 42241TIP3 OH283296 2.914 7.481 1.655 0.0636 -0.0131 -0.1124 42241TIP3 H183297 2.869 7.454 1.735 1.4370 -0.5702 0.4877 42241TIP3 H283298 3.005 7.455 1.668 0.2032 -0.6751 -2.1152 42242TIP3 OH283299 11.367 8.770 0.990 0.2183 -0.1120 -0.1162 42242TIP3 H183300 11.282 8.728 0.975 0.2268 -0.4439 0.7135 42242TIP3 H283301 11.406 8.776 0.903 0.6202 -2.7133 -0.1957 42243TIP3 OH283302 8.380 8.455 3.098 0.4407 -0.0250 0.3873 42243TIP3 H183303 8.395 8.391 3.029 1.3940 0.4618 0.1210 42243TIP3 H283304 8.285 8.462 3.106 0.3322 -0.4773 -0.4984 42244TIP3 OH283305 1.212 10.664 13.437 -0.0136 -0.1294 -0.2058 42244TIP3 H183306 1.155 10.601 13.394 -1.2592 0.2531 0.8380 42244TIP3 H283307 1.289 10.613 13.463 -0.8144 -1.1255 0.2429 42245TIP3 OH283308 7.431 8.648 2.480 -0.2435 0.2430 0.5634 42245TIP3 H183309 7.422 8.701 2.401 -1.1918 -0.0688 0.4517 42245TIP3 H283310 7.478 8.570 2.451 1.4015 1.1041 0.7828 42246TIP3 OH283311 0.139 7.648 9.822 -0.1449 -0.2951 -0.0760 42246TIP3 H183312 0.155 7.723 9.879 -0.8595 0.4114 -0.7727 42246TIP3 H283313 0.221 7.633 9.776 0.0286 -0.0033 0.1413 42247TIP3 OH283314 10.102 9.874 0.058 -0.0894 0.3030 -0.1389 42247TIP3 H183315 10.024 9.838 0.101 0.7862 -1.0080 0.4034 42247TIP3 H283316 10.175 9.847 0.114 0.9854 -0.4592 -1.8316 42248TIP3 OH283317 10.847 7.543 2.689 0.4493 -0.1132 0.2587 42248TIP3 H183318 10.893 7.499 2.761 -1.7419 -0.1019 1.7480 42248TIP3 H283319 10.835 7.475 2.623 0.9181 -0.5936 0.6521 42249TIP3 OH283320 2.984 0.513 1.549 0.0749 0.3107 0.2747 42249TIP3 H183321 2.968 0.563 1.469 -2.2985 -1.6598 -0.5944 42249TIP3 H283322 2.897 0.498 1.585 0.8242 -1.8228 1.3359 42250TIP3 OH283323 3.215 4.135 0.863 -0.0695 0.2820 -0.1760 42250TIP3 H183324 3.254 4.217 0.893 -0.6341 0.1270 1.0512 42250TIP3 H283325 3.282 4.069 0.876 0.1437 0.4266 -0.5161 42251TIP3 OH283326 10.782 5.648 13.454 -0.6911 0.1958 0.1190 42251TIP3 H183327 10.745 5.562 13.437 0.4392 -0.5488 1.2626 42251TIP3 H283328 10.707 5.701 13.483 -1.4536 -0.2913 -0.9248 42252TIP3 OH283329 9.676 9.643 2.529 0.1120 0.2319 -0.4233 42252TIP3 H183330 9.751 9.614 2.582 0.4448 -0.8078 -1.4207 42252TIP3 H283331 9.683 9.592 2.448 -1.8469 -0.0894 -0.4345 42253TIP3 OH283332 8.351 4.697 1.741 -0.1752 0.6452 0.0056 42253TIP3 H183333 8.299 4.748 1.804 0.8993 -1.2676 2.6444 42253TIP3 H283334 8.306 4.613 1.736 -0.0687 0.6667 -1.6511 42254TIP3 OH283335 10.687 3.053 4.613 0.3604 -0.1767 0.3310 42254TIP3 H183336 10.611 3.003 4.643 0.2490 -0.2280 -0.0244 42254TIP3 H283337 10.651 3.138 4.588 -0.1763 -1.1948 -2.8581 42255TIP3 OH283338 3.855 2.202 5.156 -0.2964 0.7141 0.1494 42255TIP3 H183339 3.858 2.108 5.136 1.5418 0.4991 1.2148 42255TIP3 H283340 3.771 2.214 5.200 -0.1063 -0.6682 0.9646 42256TIP3 OH283341 8.784 9.426 12.783 0.2639 0.1945 -0.2666 42256TIP3 H183342 8.832 9.405 12.703 0.2339 -2.6545 0.3564 42256TIP3 H283343 8.700 9.461 12.752 1.2520 1.6326 -1.4009 42257TIP3 OH283344 7.180 2.695 4.056 0.5843 0.0126 -0.1046 42257TIP3 H183345 7.108 2.758 4.062 0.0389 -0.5963 -0.1197 42257TIP3 H283346 7.169 2.654 3.970 -1.6773 -3.1087 1.4793 42258TIP3 OH283347 2.865 7.902 4.079 -0.0437 0.6442 0.0508 42258TIP3 H183348 2.940 7.886 4.022 0.1918 1.5007 0.0944 42258TIP3 H283349 2.876 7.840 4.151 0.0104 -0.0004 -0.4993 42259TIP3 OH283350 1.637 4.745 -0.004 0.3849 0.1529 0.4201 42259TIP3 H183351 1.695 4.799 0.050 0.4405 1.1396 -0.5743 42259TIP3 H283352 1.573 4.709 0.058 0.9350 0.5712 1.2545 42260TIP3 OH283353 3.336 7.082 4.923 0.6483 0.0474 0.1029 42260TIP3 H183354 3.305 7.047 5.007 0.6523 0.7581 0.4119 42260TIP3 H283355 3.291 7.166 4.914 0.0251 -0.3831 -1.0128 42261TIP3 OH283356 5.129 0.796 2.438 0.3323 -1.1210 0.4538 42261TIP3 H183357 5.134 0.829 2.528 -0.6778 -1.6026 0.7026 42261TIP3 H283358 5.081 0.714 2.445 1.1805 -1.7103 -0.3966 42262TIP3 OH283359 10.980 6.360 2.879 -0.2982 -0.4246 -0.2060 42262TIP3 H183360 10.962 6.290 2.942 -0.9868 0.4539 0.6056 42262TIP3 H283361 11.063 6.397 2.908 -0.1473 -0.6275 -0.3784 42263TIP3 OH283362 0.533 8.657 0.722 -0.0727 0.6084 0.2679 42263TIP3 H183363 0.585 8.642 0.643 1.6542 1.1506 1.2220 42263TIP3 H283364 0.445 8.628 0.700 -0.1989 2.7336 -2.5701 42264TIP3 OH283365 5.782 11.041 4.137 -0.0708 0.7209 0.1003 42264TIP3 H183366 5.760 11.070 4.226 1.1803 -0.7507 0.9532 42264TIP3 H283367 5.842 10.968 4.151 1.4821 1.5096 -1.9767 42265TIP3 OH283368 1.276 1.764 3.968 0.5285 -0.1842 -0.0169 42265TIP3 H183369 1.291 1.726 3.881 0.0547 1.8101 -1.0433 42265TIP3 H283370 1.187 1.798 3.963 1.0090 1.2528 0.7139 42266TIP3 OH283371 2.235 8.272 11.011 0.2099 0.1106 -0.1250 42266TIP3 H183372 2.275 8.354 10.985 -0.4948 -0.2505 -2.5414 42266TIP3 H283373 2.161 8.298 11.066 2.8261 0.8187 3.4132 42267TIP3 OH283374 3.738 9.584 3.416 0.4187 -0.1640 0.0395 42267TIP3 H183375 3.716 9.518 3.350 -1.6807 -0.2316 0.7040 42267TIP3 H283376 3.653 9.622 3.440 1.4708 2.1205 0.3764 42268TIP3 OH283377 8.191 5.711 2.417 0.2383 -0.6135 -0.4036 42268TIP3 H183378 8.236 5.776 2.471 -0.9974 -0.2785 0.2772 42268TIP3 H283379 8.228 5.628 2.444 0.4201 -0.3507 0.1813 42269TIP3 OH283380 3.828 1.795 3.897 0.4080 0.0892 0.3656 42269TIP3 H183381 3.798 1.787 3.806 -1.0876 0.9728 0.7387 42269TIP3 H283382 3.920 1.769 3.895 0.5019 0.4364 -1.4678 42270TIP3 OH283383 8.501 6.076 4.568 -0.6749 -0.0584 0.5508 42270TIP3 H183384 8.537 6.141 4.628 0.1165 -0.6932 0.7656 42270TIP3 H283385 8.518 6.112 4.481 -0.5231 0.1661 0.6723 42271TIP3 OH283386 1.949 2.610 12.190 0.4455 -0.4506 0.4789 42271TIP3 H183387 1.965 2.615 12.284 1.2708 0.2949 0.3101 42271TIP3 H283388 2.032 2.579 12.153 0.4109 0.1052 -0.0821 42272TIP3 OH283389 3.380 4.804 13.345 0.3085 -0.8731 0.1985 42272TIP3 H183390 3.307 4.839 13.294 0.1914 -2.6376 -0.9565 42272TIP3 H283391 3.458 4.846 13.309 0.0929 -1.0073 -0.4242 42273TIP3 OH283392 1.711 4.130 2.561 0.1206 -0.0849 -0.2880 42273TIP3 H183393 1.633 4.082 2.535 0.5629 -1.3471 0.6387 42273TIP3 H283394 1.783 4.067 2.552 0.5319 -0.1000 2.2523 42274TIP3 OH283395 7.962 9.989 0.181 0.1119 -0.4355 -0.5510 42274TIP3 H183396 8.037 10.041 0.151 0.7238 -0.6941 0.4793 42274TIP3 H283397 7.975 9.981 0.275 -1.5231 0.0075 -0.2517 42275TIP3 OH283398 10.787 9.859 13.033 -0.1764 -0.3107 0.5473 42275TIP3 H183399 10.753 9.790 12.977 1.8319 0.0953 -1.3063 42275TIP3 H283400 10.738 9.937 13.008 -0.0262 -0.3542 0.1176 42276TIP3 OH283401 2.378 6.603 3.954 -0.3117 -0.3928 0.5207 42276TIP3 H183402 2.323 6.678 3.931 1.5973 1.4073 1.4175 42276TIP3 H283403 2.344 6.574 4.039 -1.0383 -0.5259 0.1899 42277TIP3 OH283404 1.411 11.497 4.402 1.1480 0.0612 -0.0646 42277TIP3 H183405 1.377 11.580 4.369 0.4733 -0.0304 0.3873 42277TIP3 H283406 1.336 11.455 4.444 1.2414 -1.2166 -1.1245 42278TIP3 OH283407 8.542 5.693 0.858 0.4299 0.1562 0.1311 42278TIP3 H183408 8.477 5.748 0.815 -0.0064 -0.4859 -0.0421 42278TIP3 H283409 8.491 5.638 0.918 0.9973 0.8866 1.3387 42279TIP3 OH283410 2.746 8.429 10.028 -0.0673 -0.4482 0.0952 42279TIP3 H183411 2.706 8.384 9.954 -0.1026 0.1191 -0.2303 42279TIP3 H283412 2.837 8.441 10.002 0.1799 -1.1737 0.5776 42280TIP3 OH283413 3.335 6.141 2.181 -0.7299 -0.8196 0.4364 42280TIP3 H183414 3.427 6.126 2.159 -0.9195 -2.3214 0.5519 42280TIP3 H283415 3.299 6.187 2.105 0.2854 0.5458 0.7396 42281TIP3 OH283416 2.536 8.557 3.856 -0.7615 0.0859 -0.0805 42281TIP3 H183417 2.625 8.590 3.848 -1.0577 0.7100 -0.8697 42281TIP3 H283418 2.504 8.549 3.766 -1.7240 0.4699 0.2106 42282TIP3 OH283419 9.316 2.073 2.483 -0.0927 0.2225 -0.5370 42282TIP3 H183420 9.399 2.117 2.506 0.7087 -0.7826 -1.4039 42282TIP3 H283421 9.276 2.130 2.418 -1.1100 1.7537 1.3255 42283TIP3 OH283422 2.960 2.119 11.875 -0.2931 0.2887 0.2709 42283TIP3 H183423 2.970 2.066 11.795 2.5899 -0.8754 1.2438 42283TIP3 H283424 2.928 2.057 11.940 -0.2478 0.6105 0.5994 42284TIP3 OH283425 5.291 6.235 4.872 0.2591 0.1060 0.6127 42284TIP3 H183426 5.249 6.163 4.826 2.0475 -0.5847 -0.0557 42284TIP3 H283427 5.360 6.264 4.812 0.7167 1.2046 1.6210 42285TIP3 OH283428 11.209 9.769 0.487 0.2561 -0.4872 -0.3354 42285TIP3 H183429 11.129 9.821 0.494 1.0591 0.7706 -0.2563 42285TIP3 H283430 11.266 9.819 0.429 0.8042 -1.6279 -0.8195 42286TIP3 OH283431 2.735 8.815 3.309 -0.2946 -0.2927 0.8692 42286TIP3 H183432 2.737 8.770 3.224 3.2952 -0.1115 0.6907 42286TIP3 H283433 2.727 8.744 3.373 1.7678 -0.9715 0.4648 42287TIP3 OH283434 1.198 1.076 2.427 -0.2447 -0.0222 -0.5426 42287TIP3 H183435 1.202 1.168 2.451 0.1442 -0.5103 1.4130 42287TIP3 H283436 1.121 1.069 2.371 -2.5839 0.8849 2.3325 42288TIP3 OH283437 4.183 7.812 3.935 -0.2452 -0.8307 -0.2457 42288TIP3 H183438 4.127 7.745 3.897 -0.8093 -1.8278 2.1444 42288TIP3 H283439 4.132 7.893 3.927 -0.7558 -1.1884 -0.6755 42289TIP3 OH283440 4.660 11.325 12.923 -0.5171 -0.3142 -0.3011 42289TIP3 H183441 4.675 11.265 12.996 -0.9176 -0.2282 -0.1468 42289TIP3 H283442 4.719 11.294 12.854 1.7298 1.0514 0.8575 42290TIP3 OH283443 3.224 1.752 3.260 -0.4336 0.3932 0.8252 42290TIP3 H183444 3.284 1.781 3.329 -0.2808 -0.1008 0.8984 42290TIP3 H283445 3.278 1.699 3.201 -0.8647 -0.3019 1.0537 42291TIP3 OH283446 9.139 2.638 13.343 0.8708 -0.2660 -0.2130 42291TIP3 H183447 9.058 2.638 13.394 0.2334 2.6561 -0.9962 42291TIP3 H283448 9.119 2.583 13.267 0.7258 -2.0198 1.0363 42292TIP3 OH283449 11.575 8.731 4.328 0.2130 -0.0123 -0.0226 42292TIP3 H183450 11.592 8.814 4.373 1.3406 -0.4040 0.3035 42292TIP3 H283451 11.565 8.667 4.398 0.4510 -0.3474 -0.2888 42293TIP3 OH283452 2.394 0.277 3.240 -0.0358 0.3512 -0.5348 42293TIP3 H183453 2.323 0.233 3.287 0.8128 1.2371 1.6800 42293TIP3 H283454 2.364 0.368 3.232 -0.0853 0.2583 -1.6047 42294TIP3 OH283455 10.473 5.758 2.582 0.0634 0.9438 -0.3676 42294TIP3 H183456 10.512 5.769 2.495 -2.0356 3.5012 -1.0922 42294TIP3 H283457 10.537 5.796 2.641 0.3189 1.7292 -1.1227 42295TIP3 OH283458 3.736 10.747 0.295 -0.0203 -0.7327 -0.3646 42295TIP3 H183459 3.716 10.838 0.271 1.1677 -0.5029 -0.5236 42295TIP3 H283460 3.793 10.754 0.371 -1.3449 -1.4047 0.7281 42296TIP3 OH283461 10.066 2.502 0.398 -0.0758 0.7512 -0.0020 42296TIP3 H183462 10.027 2.462 0.320 0.3459 -0.1547 0.2350 42296TIP3 H283463 10.116 2.431 0.439 1.4476 1.7662 -0.0463 42297TIP3 OH283464 9.215 7.011 3.830 0.8447 -0.7190 0.5891 42297TIP3 H183465 9.285 6.990 3.768 -0.8180 -1.6425 -1.0951 42297TIP3 H283466 9.185 7.098 3.804 1.0955 -0.4919 1.0524 42298TIP3 OH283467 0.499 6.312 4.872 0.3757 0.4817 -0.1783 42298TIP3 H183468 0.576 6.266 4.904 1.1592 0.6792 -1.6966 42298TIP3 H283469 0.444 6.244 4.833 0.2921 0.4838 -0.0640 42299TIP3 OH283470 3.480 5.740 12.371 0.2821 -0.2529 0.3580 42299TIP3 H183471 3.406 5.681 12.382 1.6308 -1.7128 2.4416 42299TIP3 H283472 3.501 5.770 12.460 1.2454 1.3656 -0.3536 42300TIP3 OH283473 4.576 10.084 0.626 0.1483 -0.0479 -0.2051 42300TIP3 H183474 4.497 10.118 0.667 0.7033 2.5596 -1.1046 42300TIP3 H283475 4.644 10.146 0.649 1.2500 -0.5047 -2.0202 42301TIP3 OH283476 1.187 7.232 3.376 0.0845 -0.1513 0.3418 42301TIP3 H183477 1.124 7.213 3.306 0.6026 -0.1237 -0.1410 42301TIP3 H283478 1.269 7.194 3.345 0.6109 0.9115 0.3825 42302TIP3 OH283479 6.249 8.769 3.264 0.0705 0.2838 -0.4878 42302TIP3 H183480 6.344 8.773 3.272 -0.0066 1.4967 -0.0005 42302TIP3 H283481 6.225 8.689 3.311 0.7036 0.9077 0.9429 42303TIP3 OH283482 7.119 9.587 3.095 0.6614 -0.6833 0.3460 42303TIP3 H183483 7.109 9.678 3.067 -0.1406 -0.3659 1.5988 42303TIP3 H283484 7.058 9.538 3.040 1.3890 -0.5569 -0.6182 42304TIP3 OH283485 1.795 8.334 12.553 0.8971 0.0327 -0.8170 42304TIP3 H183486 1.793 8.244 12.522 -1.7152 0.0833 -0.9954 42304TIP3 H283487 1.755 8.384 12.482 -0.0866 0.9469 0.3446 42305TIP3 OH283488 10.814 0.558 3.463 0.5296 0.1385 -0.1121 42305TIP3 H183489 10.908 0.548 3.447 0.7946 -0.0682 1.4467 42305TIP3 H283490 10.780 0.596 3.382 1.8782 -0.1983 -0.8632 42306TIP3 OH283491 1.401 6.681 3.667 0.1201 0.2003 -0.1997 42306TIP3 H183492 1.325 6.732 3.695 -0.6651 -1.3392 0.6731 42306TIP3 H283493 1.386 6.664 3.574 -1.6500 -1.6688 0.3588 42307TIP3 OH283494 0.558 0.042 1.766 0.6447 -0.1954 0.1723 42307TIP3 H183495 0.636 -0.000 1.799 1.2523 0.8858 0.1640 42307TIP3 H283496 0.590 0.110 1.706 -0.2103 1.0654 1.0717 42308TIP3 OH283497 2.502 0.524 2.656 0.0988 -0.0683 -0.7027 42308TIP3 H183498 2.443 0.490 2.724 0.2195 0.3661 -0.3737 42308TIP3 H283499 2.456 0.506 2.574 0.3500 -1.4025 -0.5798 42309TIP3 OH283500 10.761 3.233 0.772 -0.4386 -0.2209 0.3035 42309TIP3 H183501 10.747 3.322 0.741 1.3882 -0.0439 -0.0807 42309TIP3 H283502 10.781 3.242 0.865 0.9089 -0.0992 0.0158 42310TIP3 OH283503 11.100 7.024 0.399 -0.0555 0.3567 0.1124 42310TIP3 H183504 11.094 7.060 0.488 -1.3136 -0.4660 0.3978 42310TIP3 H283505 11.076 7.097 0.342 -0.8369 0.4678 0.5655 42311TIP3 OH283506 10.003 9.902 4.300 -0.1544 0.4584 0.2782 42311TIP3 H183507 9.929 9.841 4.303 -0.8150 0.8889 -3.2703 42311TIP3 H283508 10.080 9.846 4.298 -0.5447 -0.1119 0.8579 42312TIP3 OH283509 1.926 11.049 2.797 -0.0380 -0.0625 -0.4776 42312TIP3 H183510 1.995 11.018 2.738 0.2519 0.6671 -0.5309 42312TIP3 H283511 1.973 11.094 2.867 -0.4795 1.0176 -0.8581 42313TIP3 OH283512 4.737 0.808 0.864 -0.3891 0.3997 0.1122 42313TIP3 H183513 4.797 0.772 0.799 2.6336 1.3072 2.1422 42313TIP3 H283514 4.727 0.739 0.929 -0.1162 0.8542 0.6467 42314TIP3 OH283515 4.664 0.989 3.403 0.5958 0.0875 -0.6198 42314TIP3 H183516 4.570 0.974 3.400 0.5093 0.7889 -2.3621 42314TIP3 H283517 4.701 0.922 3.345 1.2468 -0.5011 0.4252 42315TIP3 OH283518 5.928 10.443 5.509 -0.3059 0.5457 0.8827 42315TIP3 H183519 5.995 10.510 5.496 -1.7558 1.7827 -0.7211 42315TIP3 H283520 5.963 10.365 5.465 0.7878 0.6516 1.5467 42316TIP3 OH283521 5.467 8.920 3.826 0.0677 0.1212 0.1701 42316TIP3 H183522 5.446 8.953 3.913 2.9747 0.5226 0.8387 42316TIP3 H283523 5.384 8.888 3.791 -1.5846 1.8973 2.2177 42317TIP3 OH283524 6.835 3.478 3.201 0.1794 -0.3503 0.0711 42317TIP3 H183525 6.759 3.437 3.241 -1.2226 2.9021 1.0893 42317TIP3 H283526 6.799 3.531 3.130 1.7700 -0.2554 -0.7103 42318TIP3 OH283527 2.481 5.640 4.154 -0.3480 -0.4551 0.3610 42318TIP3 H183528 2.550 5.591 4.108 -1.0326 -0.6884 -0.4458 42318TIP3 H283529 2.420 5.573 4.183 -0.7247 -0.1731 0.2206 42319TIP3 OH283530 0.716 4.519 10.938 0.1033 -0.5583 0.0243 42319TIP3 H183531 0.712 4.605 10.979 0.9857 -0.0563 -0.8928 42319TIP3 H283532 0.776 4.469 10.993 0.3021 -0.2897 0.0545 42320TIP3 OH283533 2.081 4.205 13.016 0.4954 -0.0892 0.5547 42320TIP3 H183534 2.046 4.293 13.004 0.6937 -0.0347 0.3736 42320TIP3 H283535 2.071 4.188 13.109 1.6958 0.6546 0.8465 42321TIP3 OH283536 9.460 3.352 4.049 0.1461 -0.2829 0.1889 42321TIP3 H183537 9.375 3.391 4.065 0.1682 -0.7511 1.5740 42321TIP3 H283538 9.440 3.264 4.015 0.0885 0.0221 -0.5739 42322TIP3 OH283539 3.129 0.899 2.150 0.0333 0.1265 -0.5279 42322TIP3 H183540 3.197 0.831 2.145 -1.5424 -1.5589 -0.2819 42322TIP3 H283541 3.053 0.853 2.186 -1.7488 1.5098 -2.3044 42323TIP3 OH283542 1.372 10.967 4.406 0.0500 -0.1727 -0.6550 42323TIP3 H183543 1.318 11.021 4.349 0.8569 -0.2257 -1.4866 42323TIP3 H283544 1.346 10.993 4.495 -0.6433 0.4813 -1.0376 42324TIP3 OH283545 2.066 9.422 3.369 0.1486 0.3122 0.2635 42324TIP3 H183546 2.004 9.440 3.440 -1.7451 -1.8296 -0.6836 42324TIP3 H283547 2.067 9.502 3.317 0.1136 1.2507 1.6618 42325TIP3 OH283548 2.417 7.455 3.668 0.4948 -0.0035 0.5560 42325TIP3 H183549 2.347 7.443 3.732 0.1960 -1.3867 0.0101 42325TIP3 H283550 2.447 7.546 3.680 -0.7588 0.3073 1.4185 42326TIP3 OH283551 1.549 9.740 0.761 -0.6084 -0.3875 -0.2561 42326TIP3 H183552 1.641 9.715 0.771 -0.6288 -0.0814 0.7888 42326TIP3 H283553 1.552 9.832 0.736 -0.6576 0.2516 1.9537 42327TIP3 OH283554 2.174 4.881 3.468 0.5265 0.0464 -0.3969 42327TIP3 H183555 2.087 4.848 3.446 0.8642 0.1506 -2.0011 42327TIP3 H283556 2.232 4.805 3.457 0.6822 0.0410 0.4057 42328TIP3 OH283557 0.251 4.273 3.667 0.3427 0.2003 -0.4403 42328TIP3 H183558 0.293 4.201 3.620 -0.0937 -0.3722 0.0347 42328TIP3 H283559 0.172 4.291 3.618 0.6114 0.5738 -0.7398 42329TIP3 OH283560 0.618 7.634 3.798 -0.7296 0.0743 -0.4789 42329TIP3 H183561 0.692 7.691 3.779 -0.3559 0.1219 0.9646 42329TIP3 H283562 0.549 7.693 3.829 -0.4470 -0.1853 0.7188 42330TIP3 OH283563 2.616 11.417 2.564 0.1347 -0.5223 -0.5713 42330TIP3 H183564 2.554 11.391 2.632 -0.4612 1.5245 -0.2599 42330TIP3 H283565 2.699 11.376 2.589 -0.6389 -1.8268 -0.0084 42331TIP3 OH283566 8.550 8.354 3.643 -0.4718 1.0201 -0.6207 42331TIP3 H183567 8.490 8.424 3.668 0.7916 1.6662 0.7419 42331TIP3 H283568 8.561 8.365 3.549 -3.2822 0.2064 -1.1325 42332TIP3 OH283569 5.379 2.137 11.135 -0.6880 -0.1303 -0.8016 42332TIP3 H183570 5.419 2.223 11.123 0.6081 -0.7066 -0.7412 42332TIP3 H283571 5.446 2.085 11.179 -1.9910 -0.7615 0.5400 42333TIP3 OH283572 9.141 3.669 0.474 0.5608 0.3640 -0.1878 42333TIP3 H183573 9.206 3.718 0.525 1.9065 -1.1373 -0.3834 42333TIP3 H283574 9.097 3.736 0.422 2.1350 1.4175 -0.2448 42334TIP3 OH283575 6.336 7.254 0.068 0.1692 -0.1398 -0.0452 42334TIP3 H183576 6.316 7.332 0.120 -2.7346 -0.1527 -1.0052 42334TIP3 H283577 6.316 7.181 0.127 0.8906 -0.1973 0.1480 42335TIP3 OH283578 3.593 10.387 4.088 -0.1073 0.4544 0.5215 42335TIP3 H183579 3.564 10.420 4.173 -0.0203 1.3564 0.2099 42335TIP3 H283580 3.688 10.398 4.089 -0.1120 0.5271 0.2869 42336TIP3 OH283581 8.071 6.404 11.759 0.2336 -0.5578 0.1793 42336TIP3 H183582 8.128 6.328 11.751 -1.3696 -1.6192 -2.5078 42336TIP3 H283583 7.984 6.367 11.778 -0.4959 0.5877 -0.7512 42337TIP3 OH283584 11.323 1.463 3.972 0.2969 0.0931 0.0335 42337TIP3 H183585 11.306 1.378 4.011 0.6137 -0.3343 -0.7263 42337TIP3 H283586 11.238 1.493 3.941 -0.0834 0.7642 1.6466 42338TIP3 OH283587 5.601 11.388 3.672 -0.0090 -0.1421 -0.0351 42338TIP3 H183588 5.524 11.389 3.616 -1.3319 1.1602 1.7076 42338TIP3 H283589 5.631 11.297 3.670 -1.1406 -0.5274 -1.2980 42339TIP3 OH283590 4.266 7.701 1.045 -0.4288 1.0168 -0.3800 42339TIP3 H183591 4.362 7.707 1.048 -0.3149 0.1383 -1.6417 42339TIP3 H283592 4.241 7.692 1.137 0.9338 -1.5003 -0.1562 42340TIP3 OH283593 1.584 1.921 1.391 -0.5568 0.4562 -0.2439 42340TIP3 H183594 1.672 1.892 1.417 -1.2937 -0.0914 1.8108 42340TIP3 H283595 1.537 1.841 1.373 -1.0967 0.6606 0.2458 42341TIP3 OH283596 4.404 7.279 13.434 -0.2251 0.1411 -0.0788 42341TIP3 H183597 4.409 7.356 13.378 -0.7123 -0.8473 -1.5398 42341TIP3 H283598 4.442 7.208 13.382 -3.3750 -1.4592 -0.4559 42342TIP3 OH283599 1.556 9.863 2.013 -0.4789 -0.0847 -0.4138 42342TIP3 H183600 1.540 9.950 2.048 0.1296 0.4823 -1.4812 42342TIP3 H283601 1.476 9.814 2.033 -0.1793 0.2036 1.6539 42343TIP3 OH283602 2.933 3.844 13.395 -0.1166 -0.0641 0.6035 42343TIP3 H183603 2.963 3.857 13.485 -0.2226 -0.3224 0.6766 42343TIP3 H283604 3.013 3.848 13.342 -0.2656 2.5219 0.4133 42344TIP3 OH283605 1.372 7.512 2.187 -0.3903 0.1428 -0.2140 42344TIP3 H183606 1.280 7.505 2.213 -0.2174 0.2473 0.4535 42344TIP3 H283607 1.418 7.456 2.250 0.1077 0.8387 0.0476 42345TIP3 OH283608 7.646 5.304 0.992 -0.8090 -0.0753 0.4633 42345TIP3 H183609 7.661 5.211 1.009 -0.6525 -0.3809 -1.2235 42345TIP3 H283610 7.714 5.329 0.930 -0.3258 1.4000 1.5148 42346TIP3 OH283611 1.596 8.397 1.769 -0.5748 0.3069 0.7570 42346TIP3 H183612 1.685 8.421 1.741 0.0842 -0.9169 1.7052 42346TIP3 H283613 1.559 8.479 1.802 0.6488 0.6198 1.4484 42347TIP3 OH283614 5.748 10.949 3.400 0.2109 0.2567 -0.4901 42347TIP3 H183615 5.664 10.907 3.418 -0.9334 3.1993 1.8107 42347TIP3 H283616 5.813 10.884 3.428 -1.3630 -0.8851 0.7482 42348TIP3 OH283617 6.165 4.595 2.677 -0.1659 -0.2196 0.0298 42348TIP3 H183618 6.123 4.519 2.715 0.8708 -0.5634 0.5228 42348TIP3 H283619 6.126 4.604 2.590 -0.6965 -0.9685 0.1918 42349TIP3 OH283620 5.024 0.118 1.257 0.1554 0.1914 0.2683 42349TIP3 H183621 5.019 0.180 1.331 0.7879 1.3981 -0.6613 42349TIP3 H283622 4.933 0.097 1.237 -0.1319 1.5119 0.0667 42350TIP3 OH283623 5.537 10.052 2.806 0.2107 0.2222 0.1726 42350TIP3 H183624 5.560 10.134 2.850 0.2015 -0.5040 1.6118 42350TIP3 H283625 5.607 10.038 2.742 1.3749 0.3164 1.3783 42351TIP3 OH283626 1.248 8.744 2.195 0.0968 0.3243 -0.2392 42351TIP3 H183627 1.342 8.734 2.178 -0.0011 -1.9500 0.2629 42351TIP3 H283628 1.244 8.792 2.277 0.9159 -1.1280 0.6978 42352TIP3 OH283629 1.305 0.298 2.610 -0.5446 -0.0944 0.1246 42352TIP3 H183630 1.259 0.353 2.673 -1.0513 -0.0731 -0.2538 42352TIP3 H283631 1.248 0.222 2.598 0.5522 -1.1393 1.2881 42353TIP3 OH283632 4.028 4.974 4.745 -0.1629 -0.2062 -0.1525 42353TIP3 H183633 4.023 5.060 4.788 -1.8205 -1.2405 1.8980 42353TIP3 H283634 4.060 4.915 4.813 -1.0363 -1.5722 -0.8787 42354TIP3 OH283635 2.974 8.596 1.298 0.7411 0.4220 -0.0058 42354TIP3 H183636 2.936 8.542 1.368 3.3778 -1.2853 0.2633 42354TIP3 H283637 2.925 8.572 1.220 1.0299 -1.5771 0.3517 42355TIP3 OH283638 0.552 9.569 11.357 0.2809 0.4556 0.2119 42355TIP3 H183639 0.530 9.660 11.379 2.4953 1.8609 -2.8042 42355TIP3 H283640 0.476 9.537 11.308 0.3820 1.4785 -0.6411 42356TIP3 OH283641 6.567 10.014 3.075 0.2711 0.2309 -0.3854 42356TIP3 H183642 6.595 10.090 3.025 -0.7472 -0.4002 -1.9861 42356TIP3 H283643 6.630 9.945 3.051 1.9458 0.7891 1.9867 42357TIP3 OH283644 8.344 2.089 1.144 -0.5178 0.6822 -0.2894 42357TIP3 H183645 8.381 2.003 1.124 -0.1172 0.4932 1.1420 42357TIP3 H283646 8.249 2.077 1.139 -0.4537 0.5012 -1.3612 42358TIP3 OH283647 4.085 2.955 4.061 -0.0641 -0.2431 -0.2949 42358TIP3 H183648 4.174 2.984 4.083 0.8017 -1.7393 -1.5585 42358TIP3 H283649 4.071 2.986 3.971 -1.4517 1.2727 0.3975 42359TIP3 OH283650 8.190 8.405 1.066 0.2287 -0.3855 -0.0888 42359TIP3 H183651 8.184 8.442 1.154 1.9759 -1.4967 0.5700 42359TIP3 H283652 8.142 8.322 1.072 0.2890 -0.4276 -0.1943 42360TIP3 OH283653 2.429 8.088 3.253 0.2169 -0.1911 -0.4322 42360TIP3 H183654 2.475 8.014 3.215 -1.7981 -0.7652 -1.9089 42360TIP3 H283655 2.408 8.060 3.342 1.8048 -0.2713 -0.0489 42361TIP3 OH283656 1.527 4.757 3.897 -0.5133 0.1670 -0.0168 42361TIP3 H183657 1.435 4.731 3.906 -1.0177 1.2938 -1.4248 42361TIP3 H283658 1.555 4.777 3.986 -1.5171 -0.5503 0.4823 42362TIP3 OH283659 4.580 7.555 0.008 -0.0238 -0.0749 -0.2914 42362TIP3 H183660 4.534 7.472 0.018 0.8714 -0.3241 2.3535 42362TIP3 H283661 4.511 7.618 -0.015 -1.2225 -0.9826 0.7277 42363TIP3 OH283662 0.505 1.881 3.468 0.9475 -0.0347 0.1539 42363TIP3 H183663 0.467 1.835 3.542 0.1915 -0.1358 -0.2863 42363TIP3 H283664 0.432 1.896 3.409 1.4795 0.3316 -0.4268 42364TIP3 OH283665 7.872 0.006 2.889 -0.7288 0.1955 0.4812 42364TIP3 H183666 7.851 0.071 2.956 1.9923 0.1205 1.5364 42364TIP3 H283667 7.862 0.052 2.806 -2.4267 0.8293 1.0092 42365TIP3 OH283668 8.330 7.474 2.135 -0.4454 0.5237 0.1925 42365TIP3 H183669 8.281 7.553 2.114 0.4007 1.3325 1.1583 42365TIP3 H283670 8.420 7.493 2.107 -0.2459 -0.1179 0.3773 42366TIP3 OH283671 8.413 9.331 12.866 -0.1696 -0.0404 -0.1019 42366TIP3 H183672 8.342 9.334 12.802 -0.7517 0.9316 0.5614 42366TIP3 H283673 8.370 9.348 12.950 0.8990 1.0285 0.2556 42367TIP3 OH283674 8.730 6.751 13.067 0.0363 -0.5921 -0.0491 42367TIP3 H183675 8.726 6.675 13.008 -0.5454 -0.8429 0.3026 42367TIP3 H283676 8.714 6.715 13.154 -1.1928 0.0406 0.0189 42368TIP3 OH283677 4.157 0.013 4.431 0.1357 -0.4461 -0.2788 42368TIP3 H183678 4.193 -0.056 4.374 -0.1198 0.2307 -1.2770 42368TIP3 H283679 4.141 0.087 4.372 0.0659 0.3493 0.7179 42369TIP3 OH283680 8.183 0.530 1.929 0.2665 -0.7056 0.1064 42369TIP3 H183681 8.258 0.503 1.875 1.0853 0.1103 0.7860 42369TIP3 H283682 8.141 0.599 1.878 -0.1775 -1.3294 -0.3859 42370TIP3 OH283683 8.253 2.226 1.600 0.3952 0.2116 -0.6459 42370TIP3 H183684 8.243 2.134 1.623 -2.0427 0.1846 -1.4640 42370TIP3 H283685 8.311 2.225 1.524 0.6196 -0.6250 -0.4770 42371TIP3 OH283686 10.145 7.907 3.347 0.0947 0.5728 -0.1675 42371TIP3 H183687 10.108 7.858 3.420 0.3879 1.5698 0.6758 42371TIP3 H283688 10.109 7.864 3.269 0.1721 -0.8183 0.5292 42372TIP3 OH283689 10.876 6.333 3.195 -0.1326 -0.4709 -0.6189 42372TIP3 H183690 10.835 6.250 3.171 0.6116 -1.0031 -0.1191 42372TIP3 H283691 10.868 6.336 3.291 0.4578 -0.3075 -0.5700 42373TIP3 OH283692 4.251 11.452 12.530 -0.5078 -0.2216 -0.1200 42373TIP3 H183693 4.205 11.439 12.613 0.4743 -3.3294 0.0895 42373TIP3 H283694 4.224 11.377 12.476 1.2630 0.0072 -1.4196 42374TIP3 OH283695 11.186 4.901 12.121 0.4175 0.1161 0.0598 42374TIP3 H183696 11.174 4.909 12.026 1.5930 -1.0853 -0.2367 42374TIP3 H283697 11.114 4.950 12.159 1.3771 2.9013 -1.4265 42375TIP3 OH283698 3.192 0.137 1.130 0.3658 -0.1743 0.4161 42375TIP3 H183699 3.253 0.150 1.057 -0.3096 1.4142 0.0880 42375TIP3 H283700 3.245 0.155 1.208 1.0675 -1.7896 0.3412 42376TIP3 OH283701 1.819 9.584 13.158 0.1743 -0.0312 -0.0829 42376TIP3 H183702 1.903 9.611 13.121 0.7714 -1.3056 0.2984 42376TIP3 H283703 1.754 9.630 13.105 0.9577 -1.8428 -2.8602 42377TIP3 OH283704 7.156 5.226 4.558 -0.5887 -0.6695 -0.2639 42377TIP3 H183705 7.189 5.172 4.487 0.8530 -0.5390 0.2563 42377TIP3 H283706 7.102 5.292 4.516 2.4412 1.1456 -1.6700 42378TIP3 OH283707 6.449 11.438 2.321 -0.1395 0.0913 -0.4788 42378TIP3 H183708 6.534 11.395 2.322 -0.9377 -1.5757 -1.1140 42378TIP3 H283709 6.453 11.499 2.247 -0.1955 -1.5323 -1.8766 42379TIP3 OH283710 11.066 7.150 1.679 0.1413 0.4073 -0.4033 42379TIP3 H183711 11.077 7.099 1.599 -0.1319 0.3449 -0.4016 42379TIP3 H283712 11.013 7.094 1.736 -2.3631 1.6858 -1.3481 42380TIP3 OH283713 0.061 8.923 12.501 0.2889 -0.3135 -0.1000 42380TIP3 H183714 0.094 8.853 12.444 1.4883 -0.8963 1.2580 42380TIP3 H283715 0.121 8.924 12.575 -1.2873 0.3691 1.2150 42381TIP3 OH283716 6.654 0.538 2.644 0.2530 0.0944 0.1461 42381TIP3 H183717 6.643 0.587 2.562 -0.4974 -2.0125 -1.0788 42381TIP3 H283718 6.711 0.594 2.697 -0.5115 2.2483 -1.1750 42382TIP3 OH283719 0.018 11.464 4.659 -0.2034 -0.1015 -0.0764 42382TIP3 H183720 -0.062 11.494 4.703 -0.8242 -0.8870 -0.6300 42382TIP3 H283721 0.083 11.460 4.728 -1.3141 -1.9240 0.9365 42383TIP3 OH283722 2.684 10.237 3.203 -0.1140 0.9584 0.4597 42383TIP3 H183723 2.655 10.170 3.142 0.9788 1.0317 -0.1802 42383TIP3 H283724 2.624 10.230 3.277 -4.0111 3.4336 -2.1374 42384TIP3 OH283725 1.299 10.249 4.822 -0.3030 0.4885 0.1356 42384TIP3 H183726 1.265 10.169 4.861 -2.2955 0.6209 -1.2011 42384TIP3 H283727 1.232 10.315 4.840 0.5636 1.4688 -0.1703 42385TIP3 OH283728 10.906 5.746 9.784 0.6119 0.3927 -0.8968 42385TIP3 H183729 10.894 5.727 9.877 -0.4970 -2.0149 -1.4332 42385TIP3 H283730 10.995 5.780 9.777 0.1387 2.2751 1.2144 42386TIP3 OH283731 9.380 10.752 4.063 -0.0901 -0.8441 -0.1622 42386TIP3 H183732 9.438 10.679 4.084 -0.5459 -1.6822 -1.6173 42386TIP3 H283733 9.439 10.822 4.034 0.2418 -1.9096 -2.2696 42387TIP3 OH283734 7.150 9.980 0.196 -0.3367 0.3001 -0.0620 42387TIP3 H183735 7.097 9.903 0.217 -0.8158 0.2528 -1.3585 42387TIP3 H283736 7.090 10.038 0.149 0.3600 0.9264 -0.1974 42388TIP3 OH283737 3.366 5.720 2.719 -0.0220 0.0763 0.2082 42388TIP3 H183738 3.403 5.687 2.637 0.6306 -0.6788 0.7948 42388TIP3 H283739 3.301 5.785 2.692 -0.3683 -0.7294 -0.9256 42389TIP3 OH283740 10.114 0.454 12.842 0.5196 0.0983 0.1441 42389TIP3 H183741 10.104 0.545 12.868 -0.8613 -0.2495 0.9212 42389TIP3 H283742 10.156 0.412 12.917 2.6736 0.3816 -0.8424 42390TIP3 OH283743 6.101 9.574 4.865 -0.0186 -0.1885 0.4532 42390TIP3 H183744 6.029 9.515 4.886 0.6350 -0.8968 0.7489 42390TIP3 H283745 6.073 9.618 4.785 -0.5974 -0.7677 0.3259 42391TIP3 OH283746 2.409 8.782 5.034 0.0554 -0.2625 -0.9052 42391TIP3 H183747 2.407 8.781 5.129 -0.8127 1.2519 -0.8754 42391TIP3 H283748 2.482 8.840 5.012 -0.1289 -0.1149 -1.1403 42392TIP3 OH283749 2.579 10.388 1.780 0.7187 0.4692 0.5243 42392TIP3 H183750 2.524 10.313 1.755 0.1254 1.1213 -0.1711 42392TIP3 H283751 2.664 10.350 1.801 0.7895 -0.2826 -1.0110 42393TIP3 OH283752 4.472 11.495 0.173 -0.0428 0.1530 -0.7554 42393TIP3 H183753 4.531 11.546 0.228 0.1606 -0.3071 -0.5375 42393TIP3 H283754 4.401 11.469 0.232 0.3313 -0.6004 -0.6209 42394TIP3 OH283755 2.302 7.103 1.338 0.3725 0.0818 -0.3538 42394TIP3 H183756 2.301 7.030 1.276 -0.1198 -0.6714 0.5288 42394TIP3 H283757 2.319 7.063 1.423 -0.3419 0.9449 0.2134 42395TIP3 OH283758 5.440 8.795 3.508 -0.0982 -0.5316 -0.5241 42395TIP3 H183759 5.408 8.726 3.450 -3.1892 0.1473 0.2188 42395TIP3 H283760 5.362 8.843 3.534 1.5964 1.3734 1.4285 42396TIP3 OH283761 3.945 8.865 11.752 -0.3150 -0.0859 -0.4965 42396TIP3 H183762 3.851 8.863 11.773 -0.2699 -0.5106 -0.3164 42396TIP3 H283763 3.949 8.850 11.658 -0.4722 0.8800 -0.6678 42397TIP3 OH283764 11.081 7.801 3.786 -0.1609 0.7651 -0.3460 42397TIP3 H183765 11.143 7.865 3.750 -3.7361 4.5405 -0.5484 42397TIP3 H283766 11.060 7.833 3.873 -2.4221 0.2173 -0.6092 42398TIP3 OH283767 5.921 0.352 3.323 -0.3540 0.3467 0.0907 42398TIP3 H183768 5.871 0.422 3.282 -1.0768 1.7678 3.1377 42398TIP3 H283769 6.012 0.381 3.316 -0.3617 0.1626 -1.0959 42399TIP3 OH283770 3.792 5.977 4.190 0.0883 0.3074 0.2784 42399TIP3 H183771 3.756 5.888 4.192 -0.3864 0.3818 -1.9892 42399TIP3 H283772 3.788 6.007 4.281 2.4007 -2.7669 1.5641 42400TIP3 OH283773 2.854 2.011 13.038 -0.2658 -0.2924 0.5974 42400TIP3 H183774 2.912 1.942 13.006 0.2871 -0.3972 1.7821 42400TIP3 H283775 2.854 2.001 13.133 -1.2859 0.4664 0.6964 42401TIP3 OH283776 10.045 9.633 3.187 -0.5602 -0.7581 -0.3036 42401TIP3 H183777 10.018 9.723 3.168 0.2955 -0.4382 -0.0440 42401TIP3 H283778 10.061 9.595 3.101 2.3270 0.3863 -0.3996 42402TIP3 OH283779 9.759 8.113 11.856 0.4661 -0.1372 -0.5083 42402TIP3 H183780 9.811 8.038 11.884 -0.1657 -0.1558 0.6799 42402TIP3 H283781 9.711 8.081 11.780 1.2478 -0.4937 -0.8698 42403TIP3 OH283782 0.255 10.888 2.513 -0.4364 -0.2657 -0.3574 42403TIP3 H183783 0.182 10.934 2.554 -0.0184 0.7588 -0.7421 42403TIP3 H283784 0.229 10.880 2.421 0.9304 2.2890 -1.0585 42404TIP3 OH283785 7.628 6.170 0.819 -0.2502 0.0958 -0.4688 42404TIP3 H183786 7.593 6.249 0.778 -0.7581 -0.9304 -2.1068 42404TIP3 H283787 7.551 6.123 0.852 -0.0377 -0.1330 -0.2936 42405TIP3 OH283788 1.079 3.038 1.172 0.3226 0.0701 0.2060 42405TIP3 H183789 1.106 3.001 1.256 1.2237 0.9219 0.3052 42405TIP3 H283790 1.089 2.967 1.109 -0.1665 -0.5139 0.7720 42406TIP3 OH283791 11.203 7.376 4.316 0.0115 -0.3421 -0.7081 42406TIP3 H183792 11.219 7.319 4.392 -3.2613 -0.9568 -0.3213 42406TIP3 H283793 11.126 7.427 4.341 1.6425 2.9235 -1.8575 42407TIP3 OH283794 3.637 8.417 3.918 0.0049 -0.2069 -0.3816 42407TIP3 H183795 3.594 8.356 3.858 -0.0428 -0.5290 -0.0222 42407TIP3 H283796 3.730 8.395 3.912 -0.0777 -0.7205 0.2035 42408TIP3 OH283797 2.203 1.172 1.043 -0.8630 0.6209 0.1999 42408TIP3 H183798 2.151 1.251 1.057 -2.7160 -0.8760 2.4770 42408TIP3 H283799 2.163 1.130 0.967 -1.5601 0.5768 0.5900 42409TIP3 OH283800 5.332 0.801 3.336 0.4311 0.0687 -0.6548 42409TIP3 H183801 5.360 0.843 3.417 2.5072 1.0086 -1.7704 42409TIP3 H283802 5.292 0.872 3.285 0.9586 -0.0358 -1.2307 42410TIP3 OH283803 4.698 9.495 0.044 -0.0252 0.5223 0.2472 42410TIP3 H183804 4.676 9.550 0.120 0.2590 -0.0419 0.7411 42410TIP3 H283805 4.709 9.407 0.080 -0.1946 0.1924 -0.5007 42411TIP3 OH283806 7.788 1.602 0.858 -0.7079 -0.5693 0.4077 42411TIP3 H183807 7.845 1.559 0.922 -0.4522 0.0533 0.6017 42411TIP3 H283808 7.787 1.542 0.783 2.2344 0.5070 -0.6308 42412TIP3 OH283809 8.504 8.829 11.356 -0.1050 -0.2152 0.4518 42412TIP3 H183810 8.441 8.890 11.317 1.6884 0.7770 -1.0831 42412TIP3 H283811 8.586 8.878 11.361 0.6547 -1.5222 2.1636 42413TIP3 OH283812 9.384 10.864 4.338 0.0353 -0.1023 -0.4006 42413TIP3 H183813 9.323 10.838 4.270 -0.0236 -1.0272 -0.0077 42413TIP3 H283814 9.394 10.786 4.393 -0.3406 0.7605 0.9600 42414TIP3 OH283815 8.271 6.051 3.729 0.1657 0.2618 0.0599 42414TIP3 H183816 8.280 5.959 3.754 0.1765 0.8703 2.5704 42414TIP3 H283817 8.229 6.092 3.805 1.9595 2.6888 -0.1570 42415TIP3 OH283818 11.045 0.976 3.649 -0.6219 -0.1550 -0.0584 42415TIP3 H183819 11.089 0.892 3.633 2.0094 1.3546 -1.6264 42415TIP3 H283820 11.069 1.030 3.573 -3.0579 1.7172 0.3889 42416TIP3 OH283821 11.482 9.988 3.820 0.2594 0.0802 0.0307 42416TIP3 H183822 11.481 9.893 3.833 2.7521 0.0824 0.6195 42416TIP3 H283823 11.488 10.025 3.908 0.8027 0.7132 -0.2628 42417TIP3 OH283824 0.339 3.517 3.272 -0.2805 -0.0235 0.2944 42417TIP3 H183825 0.264 3.464 3.298 0.4023 -1.3469 -0.3316 42417TIP3 H283826 0.413 3.480 3.321 0.1932 0.4303 -0.0553 42418TIP3 OH283827 6.535 1.421 10.751 0.0694 -0.0688 0.1591 42418TIP3 H183828 6.559 1.344 10.802 0.9138 0.8695 1.2152 42418TIP3 H283829 6.616 1.472 10.745 -0.7754 1.3921 0.6741 42419TIP3 OH283830 2.111 11.311 3.388 -0.6575 -0.1536 0.0932 42419TIP3 H183831 2.201 11.290 3.412 -1.0828 -0.2044 1.7436 42419TIP3 H283832 2.103 11.405 3.405 -1.5256 -0.5605 2.0945 42420TIP3 OH283833 2.702 9.209 3.858 0.0423 0.2554 -0.1495 42420TIP3 H183834 2.736 9.125 3.828 -0.2809 -0.1501 0.5875 42420TIP3 H283835 2.750 9.226 3.939 1.0484 1.4276 -0.9685 42421TIP3 OH283836 4.820 1.198 2.642 -0.1178 -0.1215 -0.2128 42421TIP3 H183837 4.853 1.167 2.557 0.3470 -0.3111 0.0354 42421TIP3 H283838 4.887 1.258 2.674 0.1602 -0.7766 0.4546 42422TIP3 OH283839 10.927 7.685 10.923 0.3132 0.3371 0.4121 42422TIP3 H183840 10.998 7.727 10.971 -0.1832 -0.3616 1.7963 42422TIP3 H283841 10.953 7.691 10.831 2.5677 -0.6530 0.9357 42423TIP3 OH283842 11.539 0.485 4.826 -0.3843 0.4238 0.2591 42423TIP3 H183843 11.578 0.405 4.790 -0.3983 0.7935 -0.5922 42423TIP3 H283844 11.613 0.531 4.866 -0.1838 0.4730 -0.1614 42424TIP3 OH283845 1.732 2.248 3.093 0.2630 -0.0482 -0.0347 42424TIP3 H183846 1.726 2.313 3.023 -0.6141 -0.2706 -0.1733 42424TIP3 H283847 1.730 2.164 3.048 -0.0359 -0.1875 0.2337 42425TIP3 OH283848 -0.000 7.514 3.268 -0.5647 0.0256 0.4050 42425TIP3 H183849 -0.020 7.607 3.258 3.5784 0.8518 -3.2109 42425TIP3 H283850 0.049 7.509 3.350 -0.7183 1.0294 0.5759 42426TIP3 OH283851 7.800 11.127 2.975 -0.2016 0.0461 0.7895 42426TIP3 H183852 7.716 11.113 3.018 -1.6222 0.6307 -1.6421 42426TIP3 H283853 7.783 11.193 2.908 1.9133 -0.6787 -0.5765 42427TIP3 OH283854 9.134 0.367 1.745 -0.1757 0.0033 0.3164 42427TIP3 H183855 9.084 0.343 1.822 -0.0809 1.3630 0.8128 42427TIP3 H283856 9.225 0.342 1.766 0.0858 1.6382 1.2197 42428TIP3 OH283857 3.704 5.912 4.466 -0.2662 0.3644 0.3104 42428TIP3 H183858 3.612 5.935 4.479 0.4719 3.2929 1.3061 42428TIP3 H283859 3.747 5.941 4.547 1.6169 -0.3688 -0.3678 42429TIP3 OH283860 7.584 9.332 10.790 -0.0852 -0.6326 -0.1572 42429TIP3 H183861 7.530 9.274 10.736 -0.3252 -0.1698 -0.4186 42429TIP3 H283862 7.522 9.395 10.826 0.4378 0.6825 -1.4660 42430TIP3 OH283863 4.641 0.037 13.382 -0.4556 -0.7466 0.3706 42430TIP3 H183864 4.554 0.030 13.421 -0.2113 -2.7404 0.6600 42430TIP3 H283865 4.640 -0.026 13.310 0.3116 0.2294 -0.5448 42431TIP3 OH283866 0.671 0.626 3.652 -0.1947 -0.2058 0.2129 42431TIP3 H183867 0.720 0.567 3.595 0.0330 -0.8681 1.0647 42431TIP3 H283868 0.720 0.708 3.651 1.1730 -0.9592 1.3244 42432TIP3 OH283869 11.169 2.480 4.229 0.3510 0.4335 0.0847 42432TIP3 H183870 11.097 2.543 4.223 -0.1966 0.0922 2.2930 42432TIP3 H283871 11.157 2.423 4.153 -1.8748 0.2315 0.5214 42433TIP3 OH283872 5.541 9.208 3.803 -0.0352 0.3057 0.2100 42433TIP3 H183873 5.527 9.114 3.788 0.7824 0.2104 -0.0399 42433TIP3 H283874 5.601 9.234 3.733 0.2661 0.8677 0.6713 42434TIP3 OH283875 5.281 6.101 4.305 -0.0740 0.5040 0.6373 42434TIP3 H183876 5.367 6.141 4.312 0.5507 -0.5738 -0.5288 42434TIP3 H283877 5.285 6.048 4.225 -1.1957 -1.0386 1.5350 42435TIP3 OH283878 2.833 0.213 4.408 -0.7320 0.1056 0.4170 42435TIP3 H183879 2.828 0.158 4.330 0.9438 1.2375 -0.5686 42435TIP3 H283880 2.922 0.200 4.440 -0.5513 1.6330 0.5945 42436TIP3 OH283881 0.160 7.317 12.517 0.5441 0.0652 0.4338 42436TIP3 H183882 0.087 7.257 12.531 1.1074 -0.2857 2.1064 42436TIP3 H283883 0.162 7.372 12.595 0.4968 1.8270 -0.7311 42437TIP3 OH283884 10.844 2.831 2.142 0.4163 -0.7792 -0.1649 42437TIP3 H183885 10.872 2.757 2.089 1.9332 -0.6767 0.4358 42437TIP3 H283886 10.918 2.849 2.199 -0.2898 0.5912 0.3763 42438TIP3 OH283887 8.279 7.105 12.822 -0.2682 0.0866 0.0362 42438TIP3 H183888 8.291 7.199 12.835 0.5064 -0.2223 1.9636 42438TIP3 H283889 8.293 7.067 12.909 -0.1275 -1.8507 -0.7782 42439TIP3 OH283890 9.397 6.656 3.937 -0.0627 0.0923 0.1346 42439TIP3 H183891 9.303 6.666 3.922 -0.2761 -1.4517 0.3324 42439TIP3 H283892 9.422 6.737 3.982 -1.8390 -0.5445 2.4795 42440TIP3 OH283893 1.797 9.194 2.583 0.2789 -0.1232 -0.0673 42440TIP3 H183894 1.891 9.207 2.595 0.4577 -0.8236 -0.6657 42440TIP3 H283895 1.768 9.152 2.664 0.0235 2.1964 1.1254 42441TIP3 OH283896 7.338 11.412 3.648 -0.3127 0.4170 1.0137 42441TIP3 H183897 7.340 11.337 3.708 -0.4207 0.0235 0.5247 42441TIP3 H283898 7.248 11.415 3.616 0.0444 -0.1146 -0.0617 42442TIP3 OH283899 4.259 3.562 4.382 -0.5102 0.0795 0.1649 42442TIP3 H183900 4.216 3.638 4.422 1.4973 1.3716 0.0174 42442TIP3 H283901 4.324 3.600 4.323 -0.1648 -1.7906 -0.7097 42443TIP3 OH283902 4.407 1.741 1.694 -0.5232 0.4457 0.6041 42443TIP3 H183903 4.321 1.700 1.694 0.0133 -0.7423 -0.1229 42443TIP3 H283904 4.445 1.717 1.609 2.3135 -3.0811 2.5445 42444TIP3 OH283905 6.417 0.737 10.056 0.3339 -0.6465 -0.4186 42444TIP3 H183906 6.361 0.806 10.092 -0.1011 -1.1001 -0.2260 42444TIP3 H283907 6.433 0.764 9.966 -0.4643 -0.6793 -0.5772 42445TIP3 OH283908 9.469 10.662 3.802 -0.3556 0.1191 0.4321 42445TIP3 H183909 9.395 10.606 3.824 0.8145 -2.0897 -0.9180 42445TIP3 H283910 9.528 10.656 3.877 0.1564 -1.2189 -0.0549 42446TIP3 OH283911 11.323 1.280 3.131 -0.2131 -0.2447 -0.0733 42446TIP3 H183912 11.233 1.272 3.163 -0.2365 -0.8976 -0.2880 42446TIP3 H283913 11.319 1.346 3.062 0.2759 3.2567 2.9056 42447TIP3 OH283914 2.259 5.745 3.578 -0.0943 -0.1927 -0.7785 42447TIP3 H183915 2.301 5.831 3.573 2.2241 -1.1810 -0.0517 42447TIP3 H283916 2.270 5.708 3.490 -2.0703 0.6184 -1.4105 42448TIP3 OH283917 6.167 4.291 1.326 0.0930 -0.2854 0.1717 42448TIP3 H183918 6.159 4.351 1.252 0.2010 0.6052 0.8608 42448TIP3 H283919 6.080 4.253 1.336 -0.1308 0.1924 0.0709 42449TIP3 OH283920 11.161 8.720 10.541 -0.0831 -0.4211 -0.3320 42449TIP3 H183921 11.106 8.657 10.495 1.6897 0.7137 -4.4771 42449TIP3 H283922 11.208 8.668 10.606 -2.6044 -2.2020 0.2180 42450TIP3 OH283923 2.152 8.536 3.165 -0.2039 0.1721 0.0590 42450TIP3 H183924 2.203 8.587 3.102 0.9534 0.2349 1.0145 42450TIP3 H283925 2.151 8.447 3.128 -0.3259 0.4000 -0.4984 42451TIP3 OH283926 5.942 3.148 4.107 0.8224 -0.1119 -0.0823 42451TIP3 H183927 5.973 3.058 4.117 1.4154 -0.0010 -0.8323 42451TIP3 H283928 5.928 3.158 4.012 1.5270 0.8312 -0.1004 42452TIP3 OH283929 2.305 4.498 12.766 -0.3245 0.3482 -0.1737 42452TIP3 H183930 2.251 4.423 12.741 0.6462 -0.8915 1.2903 42452TIP3 H283931 2.256 4.574 12.735 -1.9314 -0.8154 -0.6160 42453TIP3 OH283932 1.688 10.541 11.436 0.1189 -0.2715 -0.3318 42453TIP3 H183933 1.747 10.589 11.377 1.3828 -0.6227 0.6058 42453TIP3 H283934 1.638 10.610 11.480 1.1703 0.1710 0.2247 42454TIP3 OH283935 1.906 9.191 1.325 0.3604 -0.1422 -0.1816 42454TIP3 H183936 2.000 9.178 1.314 0.5899 -0.0298 1.4010 42454TIP3 H283937 1.883 9.135 1.399 -0.8559 -0.2668 -0.6319 42455TIP3 OH283938 7.607 7.737 13.182 -0.2316 0.2908 -0.5299 42455TIP3 H183939 7.636 7.816 13.138 -0.7728 -0.1125 -1.6565 42455TIP3 H283940 7.538 7.767 13.242 0.5039 0.8433 0.0524 42456TIP3 OH283941 8.787 8.658 11.636 -0.1364 -0.0458 -0.3951 42456TIP3 H183942 8.860 8.609 11.674 -1.2836 -0.1339 1.8588 42456TIP3 H283943 8.751 8.599 11.570 1.9971 0.1607 -1.8523 42457TIP3 OH283944 4.607 1.788 2.229 0.0464 -0.3714 0.4845 42457TIP3 H183945 4.554 1.819 2.155 0.1790 -1.2215 0.0217 42457TIP3 H283946 4.587 1.849 2.300 0.5698 0.9786 -0.4901 42458TIP3 OH283947 3.475 8.018 12.021 -0.4096 -0.6090 0.3584 42458TIP3 H183948 3.449 8.092 11.965 -1.1193 -1.7693 -0.9135 42458TIP3 H283949 3.561 8.042 12.054 -0.5713 0.7331 -0.1305 42459TIP3 OH283950 2.363 0.659 4.431 0.1596 0.0348 0.3950 42459TIP3 H183951 2.438 0.613 4.394 1.0584 1.4647 0.3503 42459TIP3 H283952 2.343 0.612 4.512 -0.1943 -1.5652 -0.5817 42460TIP3 OH283953 5.284 5.151 4.048 0.0048 0.2708 -0.1112 42460TIP3 H183954 5.197 5.169 4.011 -0.1218 -1.3057 -0.6643 42460TIP3 H283955 5.274 5.067 4.093 1.2167 0.1233 -0.0805 42461TIP3 OH283956 11.047 6.698 1.645 -0.5240 -0.5334 0.0033 42461TIP3 H183957 10.982 6.634 1.617 -2.3084 -0.1363 2.8432 42461TIP3 H283958 10.999 6.781 1.649 0.9743 0.4150 -0.7040 42462TIP3 OH283959 2.123 10.874 2.206 -0.1485 -0.2309 0.3143 42462TIP3 H183960 2.049 10.878 2.267 -1.0714 2.7900 -0.8008 42462TIP3 H283961 2.157 10.786 2.216 -3.5868 -1.6334 1.2442 42463TIP3 OH283962 0.488 7.172 12.778 -0.5022 0.6734 -0.3549 42463TIP3 H183963 0.435 7.111 12.727 -0.8455 0.6060 0.0711 42463TIP3 H283964 0.576 7.162 12.743 -0.0439 -1.8494 1.2342 42464TIP3 OH283965 0.175 2.087 13.036 -0.6215 -0.6175 0.0529 42464TIP3 H183966 0.083 2.059 13.030 -0.4449 -1.5225 1.2533 42464TIP3 H283967 0.174 2.158 13.100 -0.1030 -2.6982 2.5076 42465TIP3 OH283968 8.167 6.748 11.808 -0.5822 -0.3162 0.7118 42465TIP3 H183969 8.207 6.812 11.748 -1.4262 -1.5466 -1.2707 42465TIP3 H283970 8.073 6.769 11.806 -1.0456 -2.1991 -0.8577 42466TIP3 OH283971 4.322 1.921 0.179 0.4505 0.4661 0.4323 42466TIP3 H183972 4.282 1.997 0.219 -3.3158 -1.2921 0.4038 42466TIP3 H283973 4.311 1.933 0.085 0.9848 0.4175 0.3557 42467TIP3 OH283974 5.902 7.357 0.123 0.1718 0.1745 -0.4038 42467TIP3 H183975 5.930 7.281 0.071 -0.3270 0.5048 -1.1679 42467TIP3 H283976 5.916 7.330 0.214 -0.6159 -1.1053 -0.6279 42468TIP3 OH283977 9.427 6.914 4.521 0.4225 -0.0822 -0.4055 42468TIP3 H183978 9.392 6.897 4.608 -1.5761 0.4309 -1.0739 42468TIP3 H283979 9.516 6.879 4.524 -0.6509 -2.9585 0.8625 42469TIP3 OH283980 4.806 0.025 3.802 -0.1096 0.1547 0.1122 42469TIP3 H183981 4.866 0.030 3.877 -1.0080 2.1161 0.7711 42469TIP3 H283982 4.723 -0.003 3.840 -0.5340 1.0200 -0.1498 42470TIP3 OH283983 6.285 8.109 2.117 -0.6924 0.4706 0.1634 42470TIP3 H183984 6.209 8.151 2.157 -3.3931 -1.9967 -1.9136 42470TIP3 H283985 6.262 8.016 2.114 1.5829 -0.1517 -2.3026 42471TIP3 OH283986 10.173 5.847 11.330 0.6280 0.5512 -0.4429 42471TIP3 H183987 10.163 5.752 11.338 -0.5474 0.6063 -1.0687 42471TIP3 H283988 10.196 5.862 11.238 -1.1847 0.9886 -0.8633 42472TIP3 OH283989 6.217 7.643 2.926 0.0042 0.4702 0.1223 42472TIP3 H183990 6.198 7.676 3.014 0.1456 2.1990 -0.4457 42472TIP3 H283991 6.312 7.653 2.918 0.1075 -0.4955 0.0674 42473TIP3 OH283992 2.410 9.880 3.681 -0.0997 0.9581 -0.6596 42473TIP3 H183993 2.483 9.855 3.738 -0.2034 1.2908 -0.3797 42473TIP3 H283994 2.337 9.825 3.709 -0.1731 1.1768 -0.4115 42474TIP3 OH283995 5.374 11.481 3.133 0.0001 -0.0734 -0.0584 42474TIP3 H183996 5.379 11.424 3.056 1.2970 0.9289 -0.7692 42474TIP3 H283997 5.399 11.567 3.101 0.6334 0.3659 1.4990 42475TIP3 OH283998 11.272 10.564 13.071 0.3786 0.2840 -0.2523 42475TIP3 H183999 11.233 10.566 12.984 0.2593 0.6112 -0.1948 42475TIP3 H284000 11.295 10.656 13.088 -0.0630 0.3013 0.2697 42476TIP3 OH284001 10.618 7.030 1.782 -0.4472 -0.2904 -0.1643 42476TIP3 H184002 10.589 6.979 1.858 -0.7091 0.7048 0.4117 42476TIP3 H284003 10.698 6.985 1.753 -0.0957 -0.4322 0.9686 42477TIP3 OH284004 7.566 11.104 4.281 -0.1910 -0.0489 0.3421 42477TIP3 H184005 7.654 11.138 4.298 0.0217 -0.7616 0.7538 42477TIP3 H284006 7.512 11.181 4.267 0.4821 0.4022 0.1856 42478TIP3 OH284007 5.959 2.031 10.334 -0.0202 -0.2938 -0.0935 42478TIP3 H184008 5.954 1.938 10.354 0.0168 -0.1810 0.4683 42478TIP3 H284009 6.034 2.039 10.274 0.7889 -0.4685 0.8700 42479TIP3 OH284010 4.085 11.452 3.977 0.4283 0.4308 0.2394 42479TIP3 H184011 4.001 11.478 3.940 0.1873 0.5876 0.8885 42479TIP3 H284012 4.148 11.514 3.941 -0.1986 2.2335 2.1138 42480TIP3 OH284013 1.962 6.338 3.264 0.8406 -0.0688 0.1017 42480TIP3 H184014 1.896 6.400 3.232 0.7937 1.0304 2.1448 42480TIP3 H284015 1.930 6.310 3.350 2.0908 -1.0070 0.2998 42481TIP3 OH284016 0.557 7.870 4.055 0.3157 0.0440 0.0275 42481TIP3 H184017 0.491 7.902 4.117 -0.2490 -1.7853 0.4283 42481TIP3 H284018 0.507 7.837 3.981 0.8412 -0.4609 -0.1086 42482TIP3 OH284019 3.636 1.773 1.334 0.1797 -0.5920 0.1534 42482TIP3 H184020 3.661 1.732 1.251 1.8111 0.4472 0.0914 42482TIP3 H284021 3.574 1.842 1.308 1.8170 0.7344 -0.4389 42483TIP3 OH284022 5.989 4.929 4.166 -0.2417 0.5783 -0.3535 42483TIP3 H184023 6.061 4.872 4.195 -0.0669 0.0290 -1.7972 42483TIP3 H284024 6.012 5.016 4.200 0.0597 0.0339 0.9146 42484TIP3 OH284025 8.956 2.300 1.996 0.5809 0.2645 0.1977 42484TIP3 H184026 8.965 2.319 2.090 -1.3020 -0.4506 0.5766 42484TIP3 H284027 8.957 2.204 1.991 -1.8189 0.1851 -0.1275 42485TIP3 OH284028 5.226 5.403 0.911 -0.0608 -0.0340 -0.6937 42485TIP3 H184029 5.216 5.498 0.902 -5.0151 -0.0619 1.1108 42485TIP3 H284030 5.200 5.368 0.826 -2.8926 0.3120 -0.0726 42486TIP3 OH284031 3.477 11.014 1.716 -0.2716 0.4041 -0.2775 42486TIP3 H184032 3.569 10.988 1.723 -0.0232 1.0841 -0.9664 42486TIP3 H284033 3.477 11.109 1.729 -0.7004 0.6155 -1.6741 42487TIP3 OH284034 1.879 3.786 4.057 0.2761 -0.5472 -0.2609 42487TIP3 H184035 1.792 3.812 4.085 0.4754 1.2939 -1.2116 42487TIP3 H284036 1.867 3.702 4.013 -0.9338 -0.5289 0.0194 42488TIP3 OH284037 5.689 1.070 4.433 -0.1923 0.2792 -0.2967 42488TIP3 H184038 5.762 1.010 4.415 -0.0304 0.2397 0.4591 42488TIP3 H284039 5.669 1.056 4.526 -0.2372 1.3008 -0.1435 42489TIP3 OH284040 2.641 4.767 4.749 0.2153 -0.6741 -0.2379 42489TIP3 H184041 2.668 4.770 4.840 2.5406 2.1312 -0.8870 42489TIP3 H284042 2.546 4.778 4.752 0.3093 -0.0017 1.8247 42490TIP3 OH284043 5.372 6.080 5.255 -0.1970 0.2299 -0.1336 42490TIP3 H184044 5.381 5.986 5.241 0.5798 0.0311 1.4265 42490TIP3 H284045 5.301 6.107 5.197 1.0559 -0.8730 -2.3355 42491TIP3 OH284046 2.691 11.543 5.333 0.3999 0.2586 0.0796 42491TIP3 H184047 2.757 11.581 5.276 -1.2852 2.3389 -0.6071 42491TIP3 H284048 2.655 11.618 5.382 -0.9249 -0.8889 0.9616 42492TIP3 OH284049 3.070 1.778 4.185 -0.1628 -0.5035 -0.0684 42492TIP3 H184050 3.073 1.808 4.094 -2.0243 1.3394 0.3857 42492TIP3 H284051 3.149 1.815 4.225 -0.6470 0.9501 -0.3645 42493TIP3 OH284052 5.475 6.600 4.877 -0.0904 -0.4392 -0.5595 42493TIP3 H184053 5.534 6.673 4.856 0.5153 -0.8856 -0.4507 42493TIP3 H284054 5.532 6.535 4.918 -0.5485 -1.1231 -0.9973 42494TIP3 OH284055 10.069 8.285 4.572 -0.9303 0.0171 -0.6582 42494TIP3 H184056 10.085 8.239 4.489 -0.9555 1.5247 -1.5442 42494TIP3 H284057 9.978 8.264 4.593 -0.3694 -1.9037 0.0194 42495TIP3 OH284058 8.248 0.372 2.149 0.2335 -0.6581 -0.1795 42495TIP3 H184059 8.157 0.345 2.136 -0.6130 1.6317 0.4158 42495TIP3 H284060 8.262 0.443 2.086 0.9310 0.3616 1.0633 42496TIP3 OH284061 6.502 10.670 4.843 -0.0015 -0.8074 0.7813 42496TIP3 H184062 6.561 10.734 4.804 -0.7223 -0.9300 -0.5628 42496TIP3 H284063 6.464 10.715 4.919 1.3876 -0.5502 1.3582 42497TIP3 OH284064 0.639 11.573 2.789 -0.2284 0.0575 0.3486 42497TIP3 H184065 0.718 11.542 2.745 0.9039 -0.2120 2.4063 42497TIP3 H284066 0.595 11.628 2.725 1.1923 -0.4564 -1.1408 42498TIP3 OH284067 4.895 10.524 3.438 0.3687 -0.7948 -0.0454 42498TIP3 H184068 4.895 10.574 3.519 -0.6358 -0.5160 -0.2154 42498TIP3 H284069 4.878 10.588 3.369 -0.2363 -1.2556 -0.3320 42499TIP3 OH284070 4.986 0.377 5.372 -0.9170 0.0828 0.2267 42499TIP3 H184071 5.032 0.404 5.292 0.1210 2.1279 1.4305 42499TIP3 H284072 5.044 0.312 5.412 -1.1603 -0.5125 -0.3640 42500TIP3 OH284073 7.632 6.305 1.601 -0.2314 1.1382 -0.7727 42500TIP3 H184074 7.697 6.374 1.616 -0.2150 1.0738 -0.5455 42500TIP3 H284075 7.625 6.260 1.685 -1.4967 1.9277 -0.4292 42501TIP3 OH284076 11.515 6.702 3.101 -0.1813 -0.2745 -0.2825 42501TIP3 H184077 11.469 6.624 3.131 -0.0946 -0.3183 -0.2609 42501TIP3 H284078 11.607 6.686 3.124 -0.2956 0.2392 0.5928 42502TIP3 OH284079 2.948 9.333 2.211 -0.0123 0.3395 0.3164 42502TIP3 H184080 2.867 9.331 2.160 -1.0508 -0.2564 1.9173 42502TIP3 H284081 3.001 9.401 2.168 -0.9079 0.0299 -1.3844 42503TIP3 OH284082 5.343 9.806 2.269 -0.6235 -0.7743 0.6463 42503TIP3 H184083 5.288 9.883 2.286 -0.4330 -0.5800 0.3987 42503TIP3 H284084 5.388 9.790 2.352 0.2083 0.0939 0.3892 42504TIP3 OH284085 5.390 4.147 11.167 -0.2418 1.0637 0.5668 42504TIP3 H184086 5.465 4.206 11.158 -0.9669 1.7585 -1.2276 42504TIP3 H284087 5.412 4.072 11.112 -1.1770 1.6282 -0.6152 42505TIP3 OH284088 4.719 2.625 2.543 -0.1898 -0.1285 -0.1261 42505TIP3 H184089 4.781 2.682 2.590 -0.3875 -0.8338 1.0237 42505TIP3 H284090 4.633 2.653 2.575 -0.3521 -0.3881 -0.3363 42506TIP3 OH284091 0.179 7.736 0.249 -0.3551 0.1103 -0.1511 42506TIP3 H184092 0.202 7.803 0.185 -1.0451 0.7991 0.3093 42506TIP3 H284093 0.230 7.758 0.326 0.5362 -0.7645 -0.4620 42507TIP3 OH284094 0.349 8.722 12.935 1.2411 -0.0554 -0.8509 42507TIP3 H184095 0.320 8.755 13.020 0.7453 -0.2956 -0.9260 42507TIP3 H284096 0.445 8.722 12.941 1.2046 -0.2154 -0.2406 42508TIP3 OH284097 8.770 6.637 11.491 0.1563 -0.1152 -0.2333 42508TIP3 H184098 8.865 6.628 11.490 0.1729 -0.2832 0.9129 42508TIP3 H284099 8.739 6.564 11.545 -0.4208 1.2721 1.4162 42509TIP3 OH284100 4.123 0.156 2.513 0.1235 0.0329 -0.1496 42509TIP3 H184101 4.179 0.129 2.585 -0.3097 -0.1155 0.1401 42509TIP3 H284102 4.136 0.250 2.505 1.0483 -0.1266 -0.6449 42510TIP3 OH284103 4.303 9.565 0.679 -0.2888 0.4058 0.2970 42510TIP3 H184104 4.265 9.489 0.635 0.5517 -0.8633 1.6649 42510TIP3 H284105 4.254 9.640 0.644 -0.8940 -0.7046 -1.3663 42511TIP3 OH284106 10.235 3.069 2.961 -0.0640 0.4023 0.6041 42511TIP3 H184107 10.248 2.986 2.916 -0.2419 0.7729 -0.1488 42511TIP3 H284108 10.314 3.081 3.014 -0.3231 -0.5514 1.2269 42512TIP3 OH284109 11.536 10.929 4.552 -0.1107 0.8044 -0.2142 42512TIP3 H184110 11.492 10.890 4.627 0.9402 -0.1275 -0.0705 42512TIP3 H284111 11.510 10.874 4.478 0.1794 0.7279 -0.2590 42513TIP3 OH284112 5.672 0.209 3.773 0.3132 0.3363 -0.3834 42513TIP3 H184113 5.721 0.245 3.699 2.0260 1.6457 1.3077 42513TIP3 H284114 5.711 0.123 3.788 1.4931 0.9905 0.3687 42514TIP3 OH284115 9.757 1.669 0.398 -0.3830 0.2624 -0.3007 42514TIP3 H184116 9.675 1.624 0.380 -0.3861 0.5980 -1.1488 42514TIP3 H284117 9.770 1.659 0.492 -0.3722 -1.5426 -0.4631 42515TIP3 OH284118 8.098 4.485 12.633 0.3348 -0.1580 -0.1212 42515TIP3 H184119 8.072 4.553 12.696 0.0609 0.0139 -0.4188 42515TIP3 H284120 8.173 4.442 12.674 -1.7891 -2.2287 1.8960 42516TIP3 OH284121 2.289 0.087 1.942 -0.1248 0.6236 -0.2999 42516TIP3 H184122 2.303 0.034 2.021 -0.4118 1.0474 0.0383 42516TIP3 H284123 2.377 0.098 1.905 -0.1551 -0.9580 -0.9608 42517TIP3 OH284124 8.999 8.680 11.105 0.1609 -0.1604 0.1571 42517TIP3 H184125 9.089 8.666 11.133 0.0774 -0.5462 0.2515 42517TIP3 H284126 8.947 8.663 11.183 -0.0776 -1.3078 -0.2162 42518TIP3 OH284127 1.555 8.808 4.755 -0.2460 0.0661 -0.2164 42518TIP3 H184128 1.570 8.902 4.742 -1.1333 0.3469 0.6204 42518TIP3 H284129 1.585 8.767 4.675 -0.9624 1.1972 -1.0935 42519TIP3 OH284130 2.364 5.920 3.263 -0.2119 -0.2204 0.2715 42519TIP3 H184131 2.437 5.859 3.258 -0.0131 0.1037 -2.3764 42519TIP3 H284132 2.295 5.881 3.209 -0.1377 1.7106 -1.3665 42520TIP3 OH284133 4.756 7.770 2.361 0.3049 0.3866 -0.5467 42520TIP3 H184134 4.781 7.848 2.410 -1.3554 0.5924 0.0432 42520TIP3 H284135 4.781 7.697 2.418 1.1982 0.4980 -0.7812 42521TIP3 OH284136 5.284 0.476 1.770 0.0892 0.0966 0.1238 42521TIP3 H184137 5.326 0.393 1.748 -1.0223 0.3847 -3.9844 42521TIP3 H284138 5.202 0.450 1.813 1.4783 -0.6920 2.4260 42522TIP3 OH284139 3.870 10.404 2.685 -0.6921 0.9175 0.2509 42522TIP3 H184140 3.838 10.404 2.594 -2.4431 -0.7838 0.8097 42522TIP3 H284141 3.928 10.328 2.690 2.1195 2.8444 -0.2081 42523TIP3 OH284142 8.564 11.394 2.730 -0.4133 0.3039 0.3046 42523TIP3 H184143 8.626 11.437 2.789 -1.2373 0.7992 0.8329 42523TIP3 H284144 8.618 11.358 2.660 0.3934 1.4449 0.3174 42524TIP3 OH284145 2.298 7.789 12.921 0.2658 0.3974 -0.1480 42524TIP3 H184146 2.369 7.729 12.944 1.1892 1.5303 0.0762 42524TIP3 H284147 2.343 7.869 12.894 -0.8626 2.6057 3.7448 42525TIP3 OH284148 5.834 7.587 2.106 -0.4109 0.2309 0.3192 42525TIP3 H184149 5.741 7.605 2.112 -0.5879 -0.5808 0.1151 42525TIP3 H284150 5.851 7.524 2.176 -0.4596 -1.3259 -1.0301 42526TIP3 OH284151 5.210 0.128 1.540 0.4516 0.2756 0.2762 42526TIP3 H184152 5.162 0.085 1.610 0.2635 -0.3510 -0.2373 42526TIP3 H284153 5.254 0.057 1.493 1.5338 0.7876 0.4683 42527TIP3 OH284154 6.406 10.269 1.456 -0.4663 0.0879 0.7713 42527TIP3 H184155 6.462 10.345 1.467 -0.4320 0.2329 -0.3010 42527TIP3 H284156 6.409 10.250 1.362 -1.1835 -0.6894 0.8915 42528TIP3 OH284157 3.703 10.238 1.355 0.7488 0.3888 0.0183 42528TIP3 H184158 3.740 10.178 1.290 1.4577 0.3418 0.4503 42528TIP3 H284159 3.773 10.301 1.372 0.9899 -0.2501 1.5498 42529TIP3 OH284160 4.686 11.179 5.271 -0.5926 0.6379 0.2473 42529TIP3 H184161 4.759 11.172 5.333 -0.5440 -0.2607 0.1035 42529TIP3 H284162 4.723 11.226 5.197 0.2076 -0.7949 -0.3172 42530TIP3 OH284163 3.515 7.465 4.207 -0.3670 0.6099 0.0871 42530TIP3 H184164 3.426 7.429 4.211 -0.6445 0.9859 -1.6453 42530TIP3 H284165 3.562 7.404 4.149 -0.0165 1.3767 -0.4507 42531TIP3 OH284166 2.905 4.623 0.667 0.0425 0.4488 -0.4577 42531TIP3 H184167 2.963 4.548 0.660 -0.0412 0.0561 2.0676 42531TIP3 H284168 2.942 4.675 0.739 -2.9052 -0.0706 1.6076 42532TIP3 OH284169 8.835 1.786 12.577 -0.4293 -0.2458 -0.5538 42532TIP3 H184170 8.843 1.776 12.672 -0.0233 -0.4897 -0.6105 42532TIP3 H284171 8.925 1.802 12.547 -0.1727 -2.3899 -1.1466 42533TIP3 OH284172 10.077 9.904 1.343 0.7179 0.3577 0.0576 42533TIP3 H184173 9.987 9.891 1.311 1.1967 -0.2161 -1.1234 42533TIP3 H284174 10.092 9.998 1.335 0.3182 0.4156 -0.0267 42534TIP3 OH284175 2.168 0.075 4.366 -0.0166 0.1351 -0.1634 42534TIP3 H184176 2.094 0.113 4.412 0.5173 -1.1316 1.8776 42534TIP3 H284177 2.204 0.011 4.427 0.0536 -2.5644 -2.7855 42535TIP3 OH284178 5.243 11.220 2.144 -0.0052 0.2260 0.5479 42535TIP3 H184179 5.187 11.209 2.067 1.2565 1.5397 -0.6396 42535TIP3 H284180 5.266 11.131 2.170 -0.0814 -0.2619 -0.9306 42536TIP3 OH284181 2.570 11.293 4.466 -0.7308 -0.0825 -1.1253 42536TIP3 H184182 2.581 11.383 4.433 -0.7396 -0.2044 -1.4593 42536TIP3 H284183 2.654 11.251 4.449 -1.3727 -0.7453 -2.8537 42537TIP3 OH284184 1.646 8.732 3.828 -0.2762 0.4109 -0.2009 42537TIP3 H184185 1.659 8.638 3.817 -1.2353 0.0542 1.3944 42537TIP3 H284186 1.728 8.771 3.799 0.4076 -0.9586 -0.2082 42538TIP3 OH284187 3.642 9.415 3.194 0.1793 0.1537 0.8090 42538TIP3 H184188 3.654 9.325 3.223 -0.0540 -0.1274 0.0569 42538TIP3 H284189 3.547 9.426 3.190 0.0956 -0.6280 -2.1649 42539TIP3 OH284190 2.066 0.303 1.052 0.7463 -0.0096 -0.1010 42539TIP3 H184191 2.145 0.329 1.099 -0.6306 2.1071 1.1906 42539TIP3 H284192 1.994 0.345 1.099 -1.2604 -2.2757 -0.9130 42540TIP3 OH284193 6.385 0.829 11.576 0.4349 0.6986 0.6789 42540TIP3 H184194 6.375 0.877 11.658 1.5282 0.7775 0.7815 42540TIP3 H284195 6.444 0.757 11.597 -2.3661 -1.6937 0.9122 42541TIP3 OH284196 8.375 11.301 2.373 0.4879 0.2318 -0.6618 42541TIP3 H184197 8.363 11.206 2.375 -2.9748 0.5359 -0.2786 42541TIP3 H284198 8.470 11.314 2.375 1.0665 -3.1811 -0.6020 42542TIP3 OH284199 10.263 8.546 13.541 -0.0654 0.3966 -0.4831 42542TIP3 H184200 10.218 8.590 13.613 0.9927 -0.1539 0.5599 42542TIP3 H284201 10.194 8.503 13.491 -0.7964 0.5635 0.3653 42543TIP3 OH284202 1.191 2.444 3.953 -0.4249 0.3721 -0.1631 42543TIP3 H184203 1.281 2.416 3.966 0.3152 2.0926 -1.3393 42543TIP3 H284204 1.179 2.517 4.013 -1.1083 0.0020 0.1554 42544TIP3 OH284205 1.649 3.038 0.194 -1.0709 0.4059 0.7199 42544TIP3 H184206 1.617 3.062 0.281 0.4153 0.7305 1.1952 42544TIP3 H284207 1.701 3.112 0.165 -0.1586 -0.3908 0.2638 42545TIP3 OH284208 7.255 10.410 0.529 -0.2411 0.3737 0.0272 42545TIP3 H184209 7.338 10.438 0.489 -0.1775 0.1873 0.0308 42545TIP3 H284210 7.239 10.323 0.494 -1.0028 0.8422 -0.8329 42546TIP3 OH284211 6.320 10.841 1.258 0.3414 0.5510 -0.5534 42546TIP3 H184212 6.347 10.877 1.173 2.4366 -0.8485 -0.5416 42546TIP3 H284213 6.402 10.821 1.303 -0.7233 -1.0588 0.7850 42547TIP3 OH284214 10.835 8.611 13.290 -0.2183 1.0441 -0.2059 42547TIP3 H184215 10.751 8.577 13.261 0.3525 -0.4544 -0.1795 42547TIP3 H284216 10.844 8.694 13.243 -1.4048 0.9143 -0.7124 42548TIP3 OH284217 6.235 10.872 4.213 -1.1991 -0.2488 0.4752 42548TIP3 H184218 6.283 10.941 4.259 0.9919 -1.9033 0.8576 42548TIP3 H284219 6.207 10.913 4.131 0.4797 0.9959 0.4657 42549TIP3 OH284220 4.418 10.256 3.207 0.0388 0.0554 -0.3066 42549TIP3 H184221 4.468 10.189 3.254 0.4356 2.0600 2.3745 42549TIP3 H284222 4.332 10.256 3.249 -0.3714 0.4093 -1.1195 42550TIP3 OH284223 2.743 7.096 11.194 0.3082 -0.2596 -0.0358 42550TIP3 H184224 2.719 7.169 11.136 0.4964 -0.0122 0.1939 42550TIP3 H284225 2.798 7.040 11.140 0.9743 0.2754 0.0694 42551TIP3 OH284226 7.687 -0.011 1.616 -0.1735 -0.3190 -0.1330 42551TIP3 H184227 7.616 -0.043 1.560 -0.4690 0.6808 -0.3482 42551TIP3 H284228 7.656 0.074 1.648 0.6099 -0.2142 0.3846 42552TIP3 OH284229 1.654 7.530 1.620 -0.4048 0.7764 -0.0739 42552TIP3 H184230 1.559 7.533 1.610 -0.8100 1.6055 2.9697 42552TIP3 H284231 1.675 7.607 1.673 1.6214 -0.6953 1.4257 42553TIP3 OH284232 11.377 1.819 12.808 -0.0285 -0.1768 -0.6076 42553TIP3 H184233 11.378 1.914 12.806 -0.0625 -0.1870 -2.9194 42553TIP3 H284234 11.314 1.794 12.741 0.3864 -1.8345 -0.4209 42554TIP3 OH284235 5.157 8.009 3.413 -0.3889 -0.3662 -0.3437 42554TIP3 H184236 5.082 7.949 3.411 0.1744 -1.0654 -1.5274 42554TIP3 H284237 5.122 8.089 3.454 -1.6567 -0.8315 -0.4603 42555TIP3 OH284238 10.943 10.457 3.755 -0.5267 0.0172 -0.2348 42555TIP3 H184239 10.917 10.518 3.687 -4.0439 -0.2131 0.6980 42555TIP3 H284240 10.945 10.509 3.836 1.0266 -0.2244 -0.0913 42556TIP3 OH284241 4.816 1.533 13.454 0.2513 0.0139 0.2268 42556TIP3 H184242 4.809 1.570 13.366 -1.3490 0.6884 0.5843 42556TIP3 H284243 4.870 1.596 13.502 1.7994 -0.7669 -0.4514 42557TIP3 OH284244 6.854 7.891 2.429 0.2299 0.1364 -0.3609 42557TIP3 H184245 6.878 7.924 2.343 1.4270 1.2118 0.3421 42557TIP3 H284246 6.919 7.929 2.488 -1.1181 0.2111 1.1602 42558TIP3 OH284247 4.798 8.513 0.737 0.0945 -0.1429 -0.2362 42558TIP3 H184248 4.825 8.552 0.820 -3.5187 -0.9144 1.5282 42558TIP3 H284249 4.723 8.566 0.709 1.2704 0.1416 -3.1223 42559TIP3 OH284250 10.543 1.639 3.813 -0.2641 -0.6100 0.1085 42559TIP3 H184251 10.603 1.606 3.879 0.3184 1.0719 0.4604 42559TIP3 H284252 10.590 1.629 3.730 0.4471 0.4747 0.3567 42560TIP3 OH284253 2.592 7.360 4.043 -0.4252 0.6320 -0.6444 42560TIP3 H184254 2.567 7.443 4.084 0.4296 -0.3777 2.1890 42560TIP3 H284255 2.510 7.311 4.037 -0.7550 1.2465 -1.3062 42561TIP3 OH284256 2.636 7.001 12.352 0.0653 -0.6633 0.5182 42561TIP3 H184257 2.674 7.047 12.427 2.4662 -0.1168 -0.9262 42561TIP3 H284258 2.621 6.912 12.384 1.2810 -0.5116 1.5942 42562TIP3 OH284259 2.951 0.763 3.554 0.2369 0.0089 0.9747 42562TIP3 H184260 2.923 0.765 3.645 -0.1454 -2.2345 0.9673 42562TIP3 H284261 2.882 0.807 3.506 0.6459 1.5964 1.7725 42563TIP3 OH284262 5.265 11.291 1.708 0.2517 0.2720 0.2203 42563TIP3 H184263 5.180 11.251 1.729 -0.5642 0.8438 -1.7602 42563TIP3 H284264 5.242 11.374 1.666 1.6611 -0.7216 -2.7561 42564TIP3 OH284265 7.572 0.129 12.767 0.6769 0.1797 0.2395 42564TIP3 H184266 7.659 0.093 12.753 0.6054 0.5834 -1.3601 42564TIP3 H284267 7.585 0.224 12.768 0.4568 0.2251 1.6122 42565TIP3 OH284268 3.734 3.934 2.085 -0.3477 0.0922 0.1121 42565TIP3 H184269 3.729 3.986 2.165 -0.8460 2.0187 -1.0929 42565TIP3 H284270 3.642 3.914 2.064 -0.2012 -0.6794 0.1843 42566TIP3 OH284271 1.326 10.212 13.257 -0.2777 0.3382 0.1528 42566TIP3 H184272 1.313 10.190 13.349 -0.9351 0.8354 0.1828 42566TIP3 H284273 1.390 10.284 13.259 0.6911 -0.4990 0.1370 42567TIP3 OH284274 2.214 5.999 1.254 -0.0560 -0.0692 -0.5217 42567TIP3 H184275 2.221 6.094 1.249 -0.0889 -0.0753 -0.6719 42567TIP3 H284276 2.259 5.967 1.176 -0.5891 -0.1543 -0.8026 42568TIP3 OH284277 1.917 3.514 10.148 0.4815 -0.1014 0.1087 42568TIP3 H184278 1.923 3.492 10.055 1.6435 0.5345 0.0082 42568TIP3 H284279 1.884 3.435 10.190 -0.0979 -0.3776 -0.8492 42569TIP3 OH284280 4.197 1.665 11.673 -0.8009 0.1138 -0.2513 42569TIP3 H184281 4.239 1.622 11.748 -0.5095 0.9547 0.0842 42569TIP3 H284282 4.181 1.755 11.703 0.7335 0.9298 -1.7032 42570TIP3 OH284283 3.012 9.898 0.469 -0.2668 0.2502 -0.1340 42570TIP3 H184284 2.930 9.946 0.478 0.3546 1.2913 0.1643 42570TIP3 H284285 3.004 9.824 0.529 -2.4936 -1.9043 -2.7737 42571TIP3 OH284286 10.334 5.478 11.980 -0.1965 -0.4144 0.3033 42571TIP3 H184287 10.412 5.528 12.005 -0.4597 -0.5536 1.4682 42571TIP3 H284288 10.360 5.429 11.902 0.4341 0.6302 -0.1578 42572TIP3 OH284289 9.589 1.032 13.102 -0.1254 -0.4918 -0.5505 42572TIP3 H184290 9.534 1.010 13.177 -0.4676 0.7500 -0.4056 42572TIP3 H284291 9.548 1.111 13.065 0.2768 -0.8458 -1.7911 42573TIP3 OH284292 0.705 3.678 3.014 -0.1351 -0.1473 0.0866 42573TIP3 H184293 0.732 3.687 3.106 -0.6919 -3.4536 0.6966 42573TIP3 H284294 0.609 3.684 3.017 -0.0961 1.2787 -0.5730 42574TIP3 OH284295 4.029 7.669 11.113 0.5692 0.3867 0.4710 42574TIP3 H184296 3.957 7.680 11.175 -0.0168 0.3226 -0.1819 42574TIP3 H284297 4.006 7.591 11.064 0.8700 0.6103 -0.0305 42575TIP3 OH284298 10.752 0.580 3.733 0.2590 0.4252 -0.6297 42575TIP3 H184299 10.789 0.505 3.780 -1.0059 -0.4177 -0.9110 42575TIP3 H284300 10.782 0.569 3.643 -0.5562 -0.2132 -0.8408 42576TIP3 OH284301 4.123 8.843 3.234 -0.0051 -0.1304 0.3510 42576TIP3 H184302 4.198 8.896 3.206 0.4665 -0.6395 0.6198 42576TIP3 H284303 4.133 8.761 3.185 -0.3418 -0.2289 0.4470 42577TIP3 OH284304 4.302 2.514 2.638 0.1227 -0.3402 0.6169 42577TIP3 H184305 4.262 2.452 2.577 -0.6773 0.6579 0.0765 42577TIP3 H284306 4.346 2.578 2.582 -0.6173 0.5862 1.0550 42578TIP3 OH284307 0.692 4.438 0.240 -0.2970 0.3043 -0.1808 42578TIP3 H184308 0.767 4.423 0.183 0.1762 2.2478 -0.1334 42578TIP3 H284309 0.730 4.466 0.323 -1.0107 3.7115 -0.8764 42579TIP3 OH284310 10.215 8.690 13.221 0.0061 -0.3536 -0.1182 42579TIP3 H184311 10.309 8.671 13.219 0.6882 2.1147 2.3836 42579TIP3 H284312 10.184 8.669 13.132 2.5014 -2.8757 -0.5191 42580TIP3 OH284313 5.700 2.117 2.051 -0.0986 0.3965 0.5691 42580TIP3 H184314 5.614 2.159 2.046 -0.8064 -1.1298 -1.3075 42580TIP3 H284315 5.749 2.157 1.979 -0.8732 -2.0018 -1.4223 42581TIP3 OH284316 6.473 2.729 4.067 0.1118 0.3879 0.4857 42581TIP3 H184317 6.470 2.823 4.081 -0.6211 0.2879 1.0709 42581TIP3 H284318 6.383 2.699 4.082 0.6729 -0.6354 2.1017 42582TIP3 OH284319 2.785 10.657 13.076 -0.5994 -0.3997 -0.4116 42582TIP3 H184320 2.745 10.578 13.112 -0.3581 -0.0261 0.7238 42582TIP3 H284321 2.719 10.725 13.088 -1.3567 -0.6463 -2.6261 42583TIP3 OH284322 5.837 1.333 3.856 0.4167 -0.1610 -0.1120 42583TIP3 H184323 5.781 1.400 3.895 1.7320 -0.1698 1.9418 42583TIP3 H284324 5.901 1.313 3.924 2.3001 -0.8848 -2.0046 42584TIP3 OH284325 9.201 6.234 2.691 -0.1550 -0.1837 0.3777 42584TIP3 H184326 9.271 6.232 2.756 -0.4222 0.3959 0.6890 42584TIP3 H284327 9.155 6.316 2.708 -0.0553 0.1132 -0.7303 42585TIP3 OH284328 2.960 3.109 13.291 0.1274 -0.1195 0.3937 42585TIP3 H184329 2.876 3.064 13.304 0.1193 -0.2757 -0.1844 42585TIP3 H284330 2.937 3.190 13.246 0.4385 -0.9035 -1.2418 42586TIP3 OH284331 5.350 11.138 4.379 -0.0887 -0.0888 -0.5621 42586TIP3 H184332 5.423 11.172 4.431 -1.1276 -0.0034 0.8843 42586TIP3 H284333 5.359 11.183 4.294 1.4950 -0.0561 -0.4160 42587TIP3 OH284334 3.673 9.273 3.923 0.6891 0.1548 -0.0428 42587TIP3 H184335 3.689 9.248 4.014 0.8297 -0.7697 -0.3149 42587TIP3 H284336 3.724 9.211 3.871 0.2265 0.3623 -0.7688 42588TIP3 OH284337 2.137 10.788 0.514 0.1480 0.5426 -1.1242 42588TIP3 H184338 2.071 10.819 0.453 -1.1410 0.0179 -0.0274 42588TIP3 H284339 2.114 10.827 0.598 1.1815 0.2939 -0.7040 42589TIP3 OH284340 0.431 0.050 3.459 -0.1324 0.2830 -0.4509 42589TIP3 H184341 0.371 0.027 3.530 1.3605 -2.7585 -0.0482 42589TIP3 H284342 0.405 -0.006 3.386 0.0548 1.4679 -1.4776 42590TIP3 OH284343 1.799 10.184 1.450 0.2361 -0.0023 0.1820 42590TIP3 H184344 1.793 10.115 1.516 -0.0636 -1.8445 -1.6702 42590TIP3 H284345 1.708 10.208 1.433 0.3155 0.4881 0.4328 42591TIP3 OH284346 3.059 4.128 2.728 -0.1156 -0.5730 0.2094 42591TIP3 H184347 3.019 4.117 2.815 -0.3283 -1.8964 -0.0222 42591TIP3 H284348 3.007 4.196 2.686 0.8189 1.0691 1.5681 42592TIP3 OH284349 4.178 0.373 10.385 -0.1127 -0.0662 -0.1016 42592TIP3 H184350 4.147 0.287 10.358 0.4571 -0.5260 0.6645 42592TIP3 H284351 4.238 0.400 10.315 0.1411 -0.5440 -0.0697 42593TIP3 OH284352 4.419 6.826 11.937 -0.4978 -0.3768 0.4166 42593TIP3 H184353 4.468 6.782 11.868 0.5445 -0.7926 1.3750 42593TIP3 H284354 4.334 6.782 11.938 -1.0753 0.5828 -1.4954 42594TIP3 OH284355 5.256 6.697 3.463 0.1413 0.5253 -0.2108 42594TIP3 H184356 5.202 6.653 3.529 -0.2032 -1.2830 -1.6054 42594TIP3 H284357 5.345 6.693 3.498 -0.2777 1.3714 1.0094 42595TIP3 OH284358 4.785 7.620 3.479 -0.3560 0.6616 0.4651 42595TIP3 H184359 4.720 7.606 3.548 -0.9096 2.0707 0.2495 42595TIP3 H284360 4.839 7.541 3.481 0.2519 1.0452 3.1554 42596TIP3 OH284361 11.517 5.472 3.816 -0.1153 0.6881 -0.0076 42596TIP3 H184362 11.540 5.476 3.909 1.3489 0.3966 -0.3379 42596TIP3 H284363 11.556 5.391 3.784 -0.8254 0.6507 -0.8309 42597TIP3 OH284364 5.798 11.570 2.670 0.1837 -0.0719 -0.1727 42597TIP3 H184365 5.868 11.569 2.605 0.9218 -0.5128 0.6113 42597TIP3 H284366 5.745 11.646 2.647 2.2387 1.7004 0.5969 42598TIP3 OH284367 3.713 3.974 10.234 -0.3152 0.4697 0.0546 42598TIP3 H184368 3.693 4.067 10.242 -0.3792 0.7001 -2.0969 42598TIP3 H284369 3.794 3.971 10.182 -1.0844 -0.6620 -1.1615 42599TIP3 OH284370 1.025 6.170 12.943 -0.0613 -0.0030 0.0970 42599TIP3 H184371 0.986 6.238 12.888 0.7052 -1.2256 -2.0911 42599TIP3 H284372 0.957 6.150 13.008 -1.2001 1.1766 -0.6653 42600TIP3 OH284373 2.032 2.979 11.143 0.4654 -0.1346 -0.3439 42600TIP3 H184374 2.094 2.962 11.214 0.3937 -0.1725 -0.2901 42600TIP3 H284375 1.948 2.946 11.176 -0.0868 1.9631 0.5082 42601TIP3 OH284376 2.179 3.694 4.796 -0.0545 0.4878 -0.0303 42601TIP3 H184377 2.166 3.607 4.834 1.3046 -0.3301 -1.3131 42601TIP3 H284378 2.091 3.726 4.777 -0.5462 -1.4136 -1.2101 42602TIP3 OH284379 7.017 7.151 2.977 -0.1283 0.4725 0.3529 42602TIP3 H184380 7.100 7.154 3.023 -0.0461 -0.5505 0.2863 42602TIP3 H284381 7.037 7.183 2.889 0.0718 0.7607 0.5016 42603TIP3 OH284382 4.958 1.352 10.175 0.4825 -0.7461 0.5033 42603TIP3 H184383 4.908 1.272 10.165 -0.6023 -0.1019 0.6250 42603TIP3 H284384 5.007 1.360 10.093 -0.5498 -0.7662 -0.1320 42604TIP3 OH284385 6.327 8.630 0.601 -0.2410 -0.2083 0.1985 42604TIP3 H184386 6.418 8.656 0.616 -0.0870 0.1753 -1.2423 42604TIP3 H284387 6.333 8.561 0.535 -0.9546 -0.7654 0.7022 42605TIP3 OH284388 9.135 9.070 3.322 0.4174 -0.1463 -0.2306 42605TIP3 H184389 9.051 9.085 3.279 -0.4944 -1.0575 1.1379 42605TIP3 H284390 9.180 9.154 3.318 0.2869 -0.1242 -2.6601 42606TIP3 OH284391 4.802 9.469 2.652 -0.6387 -0.1065 0.5459 42606TIP3 H184392 4.838 9.386 2.682 -0.5755 -0.0441 0.6434 42606TIP3 H284393 4.878 9.526 2.641 -0.6187 -0.2669 -0.1661 42607TIP3 OH284394 4.137 1.097 1.665 -0.1773 0.4621 0.0371 42607TIP3 H184395 4.130 1.020 1.722 -1.2337 -0.1856 -0.9245 42607TIP3 H284396 4.227 1.126 1.675 -0.1940 0.0546 1.6246 42608TIP3 OH284397 6.669 4.966 3.487 0.1910 0.2289 0.0396 42608TIP3 H184398 6.654 4.872 3.482 0.7853 0.1276 0.0928 42608TIP3 H284399 6.598 4.999 3.543 -0.9938 0.0578 -1.3023 42609TIP3 OH284400 3.080 5.163 3.895 -0.4417 -0.4902 -0.6504 42609TIP3 H184401 3.145 5.094 3.882 -0.9479 -1.0491 -0.2739 42609TIP3 H284402 3.056 5.189 3.806 0.5066 -0.0675 -0.7903 42610TIP3 OH284403 10.466 7.909 12.595 0.2199 0.0683 0.1660 42610TIP3 H184404 10.444 7.818 12.614 2.1802 -0.3405 0.7552 42610TIP3 H284405 10.486 7.948 12.680 -0.1756 0.9339 -0.1239 42611TIP3 OH284406 6.932 0.132 3.502 0.2134 -0.0051 -0.1074 42611TIP3 H184407 6.900 0.221 3.488 -0.8011 -0.1611 1.0910 42611TIP3 H284408 6.993 0.139 3.575 0.3591 -0.2602 -0.2008 42612TIP3 OH284409 7.909 6.156 1.852 -0.4232 -0.0994 -0.4907 42612TIP3 H184410 7.971 6.110 1.909 -0.2246 1.3786 0.5793 42612TIP3 H284411 7.900 6.100 1.775 -1.3189 -2.5991 1.3081 42613TIP3 OH284412 7.503 1.347 2.322 -0.2770 0.1304 0.2580 42613TIP3 H184413 7.496 1.383 2.410 2.0650 0.0058 0.5596 42613TIP3 H284414 7.531 1.420 2.268 -2.5765 0.4438 -0.6572 42614TIP3 OH284415 3.610 2.127 13.576 0.2362 0.3854 -0.0474 42614TIP3 H184416 3.704 2.109 13.574 0.1738 -0.2644 1.2877 42614TIP3 H284417 3.569 2.045 13.550 0.0395 0.2411 0.6707 42615TIP3 OH284418 5.767 6.290 0.836 0.2784 -0.0599 -0.0748 42615TIP3 H184419 5.795 6.208 0.795 -0.7333 -0.3619 -0.2092 42615TIP3 H284420 5.847 6.332 0.865 0.9286 -0.4229 -1.2736 42616TIP3 OH284421 2.037 10.476 4.230 0.0371 0.1293 0.0118 42616TIP3 H184422 2.052 10.450 4.139 -0.9506 -2.3052 0.4708 42616TIP3 H284423 2.125 10.488 4.266 0.7278 -3.4215 -0.1284 42617TIP3 OH284424 7.743 1.003 12.878 -0.6178 -0.0425 -0.0559 42617TIP3 H184425 7.702 0.926 12.918 -0.7716 1.1258 2.1773 42617TIP3 H284426 7.837 0.989 12.892 -0.6231 -0.0426 -0.0168 42618TIP3 OH284427 2.873 8.178 12.087 0.3331 -0.6786 -0.2736 42618TIP3 H184428 2.936 8.215 12.149 -0.3081 0.2991 -0.1905 42618TIP3 H284429 2.912 8.193 12.001 0.1008 0.1534 -0.2364 42619TIP3 OH284430 9.130 5.953 13.614 -0.2755 0.7693 -0.1621 42619TIP3 H184431 9.162 5.994 13.694 -0.3368 0.1381 0.1921 42619TIP3 H284432 9.202 5.897 13.585 -0.3478 0.8042 -0.4135 42620TIP3 OH284433 11.114 1.736 5.195 -0.3514 -0.5786 0.3158 42620TIP3 H184434 11.209 1.747 5.195 -0.6010 2.3546 1.1299 42620TIP3 H284435 11.099 1.664 5.257 1.3283 -1.3301 -0.0976 42621TIP3 OH284436 2.413 4.925 10.117 -0.2982 0.1284 0.8407 42621TIP3 H184437 2.432 4.837 10.150 -0.0675 -0.5208 -0.9001 42621TIP3 H284438 2.486 4.944 10.059 -1.5051 0.4752 -0.6187 42622TIP3 OH284439 5.607 10.454 0.963 -0.1739 0.2949 -0.2150 42622TIP3 H184440 5.698 10.440 0.937 0.1583 0.9580 0.5545 42622TIP3 H284441 5.612 10.517 1.035 -1.0896 -1.0260 1.0824 42623TIP3 OH284442 1.696 6.515 3.417 0.3416 -0.0166 0.0118 42623TIP3 H184443 1.723 6.427 3.443 -1.6172 -0.6635 -0.0539 42623TIP3 H284444 1.736 6.527 3.331 -1.1607 -1.7522 -0.9939 42624TIP3 OH284445 3.318 0.982 4.566 0.1660 0.8666 -0.2819 42624TIP3 H184446 3.409 1.008 4.578 0.6968 -0.8343 -0.3561 42624TIP3 H284447 3.303 0.916 4.633 -1.2201 1.5435 0.1121 42625TIP3 OH284448 8.378 2.820 11.324 -0.0604 -0.2596 -0.3109 42625TIP3 H184449 8.416 2.799 11.239 0.3469 -0.0483 -0.1828 42625TIP3 H284450 8.444 2.873 11.368 -0.5628 0.2396 -0.1407 42626TIP3 OH284451 10.759 3.663 4.440 -0.0507 0.2113 -0.4930 42626TIP3 H184452 10.836 3.706 4.402 1.5314 -0.6283 1.5575 42626TIP3 H284453 10.742 3.712 4.521 -0.7933 -0.4635 -0.2307 42627TIP3 OH284454 4.774 0.385 9.811 0.4758 0.2447 -0.6789 42627TIP3 H184455 4.698 0.337 9.842 1.6388 -1.5187 -0.4293 42627TIP3 H284456 4.848 0.326 9.826 1.7855 1.5228 -1.7765 42628TIP3 OH284457 5.831 4.713 12.000 0.3491 -0.8573 -0.1353 42628TIP3 H184458 5.895 4.715 12.071 2.7461 0.3898 -2.1813 42628TIP3 H284459 5.815 4.619 11.985 1.7259 -1.1983 0.4245 42629TIP3 OH284460 10.594 7.111 2.747 -0.6464 0.1448 0.0782 42629TIP3 H184461 10.555 7.186 2.793 0.2173 1.8337 -1.8189 42629TIP3 H284462 10.683 7.105 2.783 -0.5371 0.3809 -0.1500 42630TIP3 OH284463 1.944 5.527 12.628 0.6644 -0.6105 -0.5503 42630TIP3 H184464 1.957 5.605 12.682 2.2957 -0.8074 -0.6080 42630TIP3 H284465 1.902 5.464 12.686 -0.2282 0.1306 -0.3667 42631TIP3 OH284466 2.750 10.003 13.230 0.4923 0.0030 0.6480 42631TIP3 H184467 2.752 10.096 13.252 -0.1982 -0.2253 1.7700 42631TIP3 H284468 2.811 9.962 13.292 0.7614 -0.3043 0.1894 42632TIP3 OH284469 10.278 8.468 2.653 0.8413 0.3285 -0.2051 42632TIP3 H184470 10.192 8.449 2.614 0.5667 -3.1346 1.6516 42632TIP3 H284471 10.341 8.438 2.588 0.5627 -0.0596 -0.2980 42633TIP3 OH284472 5.549 5.061 2.970 -0.7510 0.0748 -0.0287 42633TIP3 H184473 5.629 5.017 2.942 -0.2805 1.0744 -0.3005 42633TIP3 H284474 5.506 5.087 2.889 0.2354 2.3042 0.0923 42634TIP3 OH284475 2.124 11.103 12.098 -0.0452 0.1175 -0.4585 42634TIP3 H184476 2.107 11.126 12.189 2.8236 -0.2711 0.2886 42634TIP3 H284477 2.186 11.170 12.067 0.4535 -0.7859 -1.5080 42635TIP3 OH284478 2.445 6.844 8.966 -0.1494 0.1308 0.8113 42635TIP3 H184479 2.475 6.810 8.881 0.4996 0.3415 0.9473 42635TIP3 H284480 2.352 6.863 8.953 -0.5014 -1.5796 0.7116 42636TIP3 OH284481 4.347 7.850 2.773 0.7111 0.1770 0.4537 42636TIP3 H184482 4.394 7.817 2.849 2.6385 -2.2105 -1.6119 42636TIP3 H284483 4.272 7.791 2.762 0.5898 0.3494 0.3298 42637TIP3 OH284484 8.608 3.628 3.458 0.4632 -0.0713 -0.8630 42637TIP3 H184485 8.615 3.715 3.418 2.2134 -0.3468 -1.2677 42637TIP3 H284486 8.519 3.624 3.494 -0.4837 0.9632 -2.9479 42638TIP3 OH284487 6.988 7.619 4.127 -0.2539 0.1472 0.5264 42638TIP3 H184488 6.989 7.626 4.223 -0.3589 0.3711 0.5117 42638TIP3 H284489 6.936 7.694 4.098 -0.7418 -0.2656 0.3233 42639TIP3 OH284490 0.179 7.901 3.264 0.2943 0.3488 0.0197 42639TIP3 H184491 0.261 7.934 3.227 -0.3813 0.7108 -1.1922 42639TIP3 H284492 0.129 7.979 3.287 -0.6481 0.1996 -1.3878 42640TIP3 OH284493 5.784 0.830 1.336 0.0960 -0.4024 0.0793 42640TIP3 H184494 5.741 0.774 1.271 -2.3090 2.4386 -1.0273 42640TIP3 H284495 5.727 0.825 1.413 -2.3526 3.0739 -1.2585 42641TIP3 OH284496 3.062 11.294 4.121 -0.0358 0.3372 0.6564 42641TIP3 H184497 3.132 11.352 4.092 -1.6497 0.9306 -2.4637 42641TIP3 H284498 3.032 11.331 4.204 2.3305 0.8743 1.3445 42642TIP3 OH284499 1.014 0.122 5.126 -1.2301 -0.3222 -0.5044 42642TIP3 H184500 0.968 0.185 5.182 0.0536 0.5394 -0.3888 42642TIP3 H284501 0.950 0.099 5.059 -1.7367 1.1164 -0.5514 42643TIP3 OH284502 7.296 10.804 12.034 -0.4933 -0.0227 -0.1689 42643TIP3 H184503 7.217 10.788 12.085 -0.5876 0.2942 -0.2108 42643TIP3 H284504 7.274 10.772 11.946 -0.2163 -0.8680 0.0592 42644TIP3 OH284505 9.904 7.226 9.889 0.4505 0.4813 0.0962 42644TIP3 H184506 9.839 7.214 9.958 -0.1376 2.0423 -0.1371 42644TIP3 H284507 9.868 7.297 9.835 1.7285 0.4712 -0.8062 42645TIP3 OH284508 7.412 0.599 2.403 -0.2006 -0.2510 0.0186 42645TIP3 H184509 7.390 0.575 2.312 2.0062 -0.3991 -0.5414 42645TIP3 H284510 7.400 0.693 2.406 1.4155 0.0359 -1.0200 42646TIP3 OH284511 2.131 9.510 3.643 -0.1278 -0.2845 0.1789 42646TIP3 H184512 2.190 9.478 3.575 0.3305 0.5409 0.1721 42646TIP3 H284513 2.128 9.439 3.707 -1.1637 -1.3808 -1.0432 42647TIP3 OH284514 6.023 1.686 1.401 0.2155 0.1891 -0.5733 42647TIP3 H184515 6.031 1.781 1.391 0.9914 0.0550 -1.3308 42647TIP3 H284516 6.092 1.662 1.462 1.2401 -0.1020 -1.8018 42648TIP3 OH284517 1.215 9.297 1.554 0.1441 -0.2201 -0.1998 42648TIP3 H184518 1.252 9.308 1.466 -0.4840 -2.4496 -0.8003 42648TIP3 H284519 1.153 9.370 1.563 0.9270 0.6021 -1.1950 42649TIP3 OH284520 3.665 10.603 2.633 -0.2506 -0.7902 -0.3731 42649TIP3 H184521 3.584 10.554 2.618 0.0898 -1.2255 -0.8278 42649TIP3 H284522 3.721 10.542 2.681 0.5681 -1.2557 -1.8492 42650TIP3 OH284523 8.117 1.394 3.719 -0.5322 0.6671 -0.1656 42650TIP3 H184524 8.172 1.316 3.725 -3.1400 -1.2372 1.1453 42650TIP3 H284525 8.168 1.462 3.762 1.3276 -0.6285 -0.1903 42651TIP3 OH284526 10.103 0.990 3.846 0.4096 0.7835 0.1334 42651TIP3 H184527 10.025 0.974 3.792 0.6942 -1.0717 0.1921 42651TIP3 H284528 10.085 1.071 3.892 -0.9531 1.0389 -0.7989 42652TIP3 OH284529 6.899 7.868 4.049 -0.2289 0.1867 0.1959 42652TIP3 H184530 6.919 7.934 3.982 -1.1620 2.5310 2.0915 42652TIP3 H284531 6.956 7.891 4.123 -0.8731 -0.9078 1.0575 42653TIP3 OH284532 9.358 4.188 3.287 0.1545 0.2235 -0.1870 42653TIP3 H184533 9.296 4.150 3.224 0.0211 0.2968 -0.1005 42653TIP3 H284534 9.361 4.124 3.358 1.4260 -0.5893 -0.9181 42654TIP3 OH284535 7.536 10.716 4.807 -0.0918 0.0400 -1.1138 42654TIP3 H184536 7.532 10.661 4.729 2.2147 -0.5002 -0.9186 42654TIP3 H284537 7.618 10.765 4.798 -0.6056 1.1956 0.1877 42655TIP3 OH284538 5.888 8.187 3.989 0.3997 -0.0103 -0.4561 42655TIP3 H184539 5.799 8.182 4.024 0.7053 -0.6680 0.2768 42655TIP3 H284540 5.938 8.230 4.059 0.1978 2.7785 -1.8771 42656TIP3 OH284541 9.137 5.932 3.509 -0.3439 0.2506 0.7958 42656TIP3 H184542 9.169 5.843 3.494 -0.7963 0.1646 0.3439 42656TIP3 H284543 9.101 5.930 3.598 -2.2765 -0.5911 0.0314 42657TIP3 OH284544 8.545 1.325 1.079 -0.3181 -0.4290 0.0749 42657TIP3 H184545 8.592 1.407 1.096 1.9548 -1.4447 -0.9257 42657TIP3 H284546 8.575 1.297 0.992 -0.2000 -2.8308 0.8068 42658TIP3 OH284547 6.765 11.390 1.574 -0.6767 -0.3214 -0.0272 42658TIP3 H184548 6.794 11.365 1.661 -0.2610 -0.9703 -0.3466 42658TIP3 H284549 6.842 11.431 1.534 -0.9171 0.1365 -0.0340 42659TIP3 OH284550 7.602 7.812 12.251 0.1180 -0.0594 -0.0579 42659TIP3 H184551 7.626 7.730 12.294 -0.0113 -1.2019 -2.0624 42659TIP3 H284552 7.513 7.799 12.221 0.0907 0.8284 -0.3968 42660TIP3 OH284553 4.797 5.901 2.057 0.1613 -0.2457 0.1877 42660TIP3 H184554 4.734 5.956 2.011 -1.3231 -0.0564 2.3456 42660TIP3 H284555 4.863 5.962 2.089 0.7196 -0.2740 -0.8458 42661TIP3 OH284556 10.863 2.871 4.146 0.8890 1.1108 -0.2302 42661TIP3 H184557 10.797 2.876 4.076 0.2832 -1.2118 0.0915 42661TIP3 H284558 10.910 2.954 4.140 -1.6722 2.6493 -0.8549 42662TIP3 OH284559 6.032 6.479 1.672 0.2922 0.2406 0.2461 42662TIP3 H184560 6.009 6.548 1.734 -0.6489 0.0748 0.1037 42662TIP3 H284561 6.076 6.413 1.724 0.9871 0.8392 0.4290 42663TIP3 OH284562 1.875 4.919 3.639 0.1737 -0.1383 -0.9802 42663TIP3 H184563 1.878 4.830 3.603 1.3395 -0.5644 0.0873 42663TIP3 H284564 1.946 4.965 3.594 1.5781 -0.6477 0.6014 42664TIP3 OH284565 5.544 8.652 3.842 -0.4478 -0.7129 0.2378 42664TIP3 H184566 5.622 8.670 3.895 1.2411 0.2654 -2.3732 42664TIP3 H284567 5.503 8.737 3.828 -0.1401 -0.7566 -1.0347 42665TIP3 OH284568 5.627 6.470 3.664 -0.0373 0.7647 0.1064 42665TIP3 H184569 5.559 6.427 3.715 0.3715 -1.3811 -1.0178 42665TIP3 H284570 5.695 6.403 3.654 0.1534 1.2271 -2.7069 42666TIP3 OH284571 2.367 8.331 2.178 0.1303 -0.3526 0.1131 42666TIP3 H184572 2.400 8.241 2.190 1.1851 -0.1667 -1.0918 42666TIP3 H284573 2.445 8.386 2.188 -0.3915 0.3825 0.1850 42667TIP3 OH284574 9.419 3.940 2.489 -0.1070 0.4365 0.2972 42667TIP3 H184575 9.374 4.018 2.521 1.3823 0.4724 2.6113 42667TIP3 H284576 9.367 3.867 2.523 -2.2197 0.2647 -2.9278 42668TIP3 OH284577 1.789 9.804 3.763 0.1368 -0.1361 0.5138 42668TIP3 H184578 1.774 9.750 3.686 -3.0740 2.3122 -0.7961 42668TIP3 H284579 1.805 9.742 3.833 -0.5471 -2.6207 -1.3846 42669TIP3 OH284580 7.401 1.028 3.689 0.0967 0.3156 -0.2940 42669TIP3 H184581 7.462 1.070 3.628 -1.3380 -0.9198 -2.7627 42669TIP3 H284582 7.437 0.941 3.703 0.6484 0.7350 1.0584 42670TIP3 OH284583 11.478 5.154 12.644 0.1749 0.3414 -0.0636 42670TIP3 H184584 11.498 5.213 12.716 -1.5526 1.9005 -0.7799 42670TIP3 H284585 11.489 5.208 12.565 -0.9383 -0.4276 -0.7687 42671TIP3 OH284586 8.134 11.242 1.264 -0.2984 0.1027 -0.0035 42671TIP3 H184587 8.098 11.153 1.267 0.5960 -0.4484 -2.8926 42671TIP3 H284588 8.143 11.261 1.171 -1.4566 3.6829 0.4802 42672TIP3 OH284589 9.832 3.809 13.361 0.3444 0.4159 0.6285 42672TIP3 H184590 9.923 3.827 13.337 0.6418 -1.4582 0.1993 42672TIP3 H284591 9.830 3.715 13.379 -1.9101 0.0210 -1.2330 42673TIP3 OH284592 1.963 3.335 9.899 0.6522 -0.0578 -0.3862 42673TIP3 H184593 2.004 3.249 9.890 1.3452 0.2761 -0.5262 42673TIP3 H284594 1.939 3.360 9.810 2.4638 0.8344 -0.6782 42674TIP3 OH284595 11.453 1.457 1.663 -0.2038 -0.2021 -0.3165 42674TIP3 H184596 11.425 1.439 1.573 2.3529 0.2591 -1.2879 42674TIP3 H284597 11.376 1.438 1.716 -2.0375 0.2446 -2.6532 42675TIP3 OH284598 4.138 9.398 1.909 -0.2694 0.0615 -0.4772 42675TIP3 H184599 4.062 9.341 1.919 0.0241 -0.2932 -0.2410 42675TIP3 H284600 4.195 9.351 1.848 -0.4563 0.5534 -1.0315 42676TIP3 OH284601 9.232 0.452 1.097 0.2399 -0.3718 -0.1894 42676TIP3 H184602 9.163 0.417 1.154 0.0674 1.5893 0.9133 42676TIP3 H284603 9.246 0.541 1.129 0.6130 0.6080 -2.8111 42677TIP3 OH284604 4.897 5.281 3.233 0.1560 0.1777 -0.6220 42677TIP3 H184605 4.967 5.346 3.226 1.6384 -1.2074 0.4914 42677TIP3 H284606 4.940 5.197 3.215 -2.1285 -0.4468 -4.3185 42678TIP3 OH284607 5.000 9.019 0.307 0.5984 -0.1439 -0.2920 42678TIP3 H184608 4.927 9.065 0.348 0.3417 -0.0363 -0.8548 42678TIP3 H284609 5.064 9.087 0.288 -0.2005 0.1819 -2.0381 42679TIP3 OH284610 3.283 1.441 11.724 -0.4066 -0.2293 0.7172 42679TIP3 H184611 3.201 1.423 11.772 -1.0950 1.0491 0.0663 42679TIP3 H284612 3.288 1.372 11.659 -0.7374 -0.5760 1.0513 42680TIP3 OH284613 2.772 10.464 12.553 0.6607 -0.3322 -0.1935 42680TIP3 H184614 2.795 10.524 12.624 3.0534 -0.8007 -0.4742 42680TIP3 H284615 2.679 10.445 12.566 -0.0002 2.7305 0.3895 42681TIP3 OH284616 5.520 1.278 1.284 0.0394 0.0576 0.1735 42681TIP3 H184617 5.594 1.220 1.266 0.1324 -0.1629 1.1951 42681TIP3 H284618 5.522 1.291 1.379 -0.3434 1.2557 0.0391 42682TIP3 OH284619 3.867 1.792 11.706 0.4713 -0.2011 -0.5687 42682TIP3 H184620 3.805 1.865 11.711 1.9114 1.0603 -0.2362 42682TIP3 H284621 3.948 1.832 11.673 0.9186 -1.9345 -1.7425 42683TIP3 OH284622 5.068 0.160 12.406 -0.1378 0.1592 0.5292 42683TIP3 H184623 5.142 0.103 12.427 -1.1362 -1.1943 0.5181 42683TIP3 H284624 4.991 0.106 12.422 -1.1312 1.4912 0.4127 42684TIP3 OH284625 8.455 0.414 10.944 -0.5218 0.3825 0.3928 42684TIP3 H184626 8.376 0.417 10.891 -0.4970 0.1765 0.3405 42684TIP3 H284627 8.492 0.327 10.927 0.6643 1.1083 -0.9525 42685TIP3 OH284628 10.046 0.427 0.659 0.4253 0.6029 0.0206 42685TIP3 H184629 10.125 0.417 0.606 0.0938 1.4027 -0.6444 42685TIP3 H284630 9.986 0.360 0.627 0.8294 -0.0245 0.5445 42686TIP3 OH284631 4.556 0.220 5.433 -0.4669 -0.4704 0.1753 42686TIP3 H184632 4.508 0.272 5.497 -0.5444 0.0823 -0.3221 42686TIP3 H284633 4.546 0.129 5.463 -0.6574 -0.2351 0.8340 42687TIP3 OH284634 5.219 8.941 4.587 -0.0981 0.2941 -0.0430 42687TIP3 H184635 5.224 9.036 4.588 -0.5013 0.3587 -1.7326 42687TIP3 H284636 5.129 8.921 4.611 -0.6761 0.4606 -1.9390 42688TIP3 OH284637 1.065 8.934 13.622 0.2548 0.0007 0.2907 42688TIP3 H184638 1.014 9.013 13.606 -0.8178 -0.2530 2.1109 42688TIP3 H284639 1.149 8.965 13.654 -0.1043 0.4136 0.8467 42689TIP3 OH284640 1.597 8.361 12.800 -0.8019 -0.4178 0.3086 42689TIP3 H184641 1.635 8.334 12.717 -0.2018 -0.3598 0.5601 42689TIP3 H284642 1.547 8.285 12.829 0.4594 -1.1052 0.7658 42690TIP3 OH284643 8.975 9.243 9.437 0.0477 -0.1150 -0.2846 42690TIP3 H184644 8.882 9.221 9.445 0.5987 -2.3861 0.6780 42690TIP3 H284645 9.016 9.201 9.513 1.5949 2.8155 0.6682 42691TIP3 OH284646 6.604 5.771 0.377 -0.1802 -0.6374 0.0410 42691TIP3 H184647 6.644 5.758 0.291 -0.8749 -0.1903 -0.3592 42691TIP3 H284648 6.513 5.794 0.357 0.4125 2.7621 0.7384 42692TIP3 OH284649 3.188 7.549 4.090 0.1686 -0.2253 -0.1038 42692TIP3 H184650 3.257 7.554 4.024 0.1743 0.6334 -0.0407 42692TIP3 H284651 3.123 7.490 4.053 -0.2865 0.9861 -1.3166 42693TIP3 OH284652 4.081 6.282 13.348 0.0131 -0.4382 -0.6292 42693TIP3 H184653 4.107 6.312 13.261 3.2949 -0.7877 0.1146 42693TIP3 H284654 4.118 6.194 13.356 -0.3093 -0.4644 1.0616 42694TIP3 OH284655 2.221 2.254 0.463 -0.4172 -0.5016 -0.0845 42694TIP3 H184656 2.248 2.345 0.460 0.3406 -0.6466 1.4470 42694TIP3 H284657 2.232 2.228 0.555 -0.7992 -2.0762 -0.4461 42695TIP3 OH284658 8.371 1.528 12.374 0.0951 -0.3841 0.4436 42695TIP3 H184659 8.362 1.554 12.282 0.7247 -2.8935 -0.3959 42695TIP3 H284660 8.295 1.472 12.391 1.2065 -1.8667 0.6967 42696TIP3 OH284661 0.668 2.889 5.195 -0.2828 0.0976 0.1816 42696TIP3 H184662 0.617 2.837 5.133 0.4065 -0.3585 -0.0087 42696TIP3 H284663 0.751 2.843 5.203 -0.1316 0.4905 0.9758 42697TIP3 OH284664 8.275 10.644 3.740 -0.4547 0.6823 -0.0416 42697TIP3 H184665 8.204 10.584 3.718 0.6367 0.0081 -2.0088 42697TIP3 H284666 8.250 10.727 3.700 -0.0342 0.3719 -0.9673 42698TIP3 OH284667 10.853 5.603 2.319 0.1690 -0.0481 -0.1679 42698TIP3 H184668 10.809 5.552 2.387 -0.3956 -0.3678 -0.7619 42698TIP3 H284669 10.884 5.682 2.364 3.1162 -1.8712 1.3135 42699TIP3 OH284670 3.092 4.694 5.550 0.2632 0.3334 -0.3611 42699TIP3 H184671 3.144 4.772 5.530 1.5127 -0.5984 -0.9231 42699TIP3 H284672 3.012 4.704 5.499 0.7697 0.8665 -1.0612 42700TIP3 OH284673 6.071 7.226 10.700 -0.4458 0.4337 -0.4629 42700TIP3 H184674 6.017 7.154 10.669 -1.9699 -0.0114 2.8817 42700TIP3 H284675 6.023 7.305 10.673 0.2083 0.2292 -2.3744 42701TIP3 OH284676 4.344 0.787 3.099 0.4930 -0.1925 0.3397 42701TIP3 H184677 4.438 0.806 3.098 0.3983 0.2767 0.4154 42701TIP3 H284678 4.338 0.695 3.072 0.8840 0.1551 -0.9786 42702TIP3 OH284679 7.572 2.611 13.220 0.5451 -0.0771 0.4337 42702TIP3 H184680 7.629 2.560 13.278 1.9910 1.5644 0.5358 42702TIP3 H284681 7.631 2.649 13.156 -0.8412 -0.6068 -1.2287 42703TIP3 OH284682 2.717 1.014 0.747 0.7432 0.3111 -0.0890 42703TIP3 H184683 2.660 1.052 0.680 -0.7762 0.1596 1.0842 42703TIP3 H284684 2.690 0.923 0.753 1.4096 0.1221 0.2001 42704TIP3 OH284685 8.935 5.179 4.766 0.0647 -0.1709 -0.1221 42704TIP3 H184686 9.022 5.167 4.728 -0.3532 2.0326 -1.9926 42704TIP3 H284687 8.881 5.209 4.693 -2.0457 -0.5664 1.2033 42705TIP3 OH284688 6.746 0.839 5.013 0.8163 0.3386 -0.6908 42705TIP3 H184689 6.781 0.924 5.040 2.9741 -1.0326 1.1206 42705TIP3 H284690 6.651 0.853 5.008 0.7313 2.0964 2.7013 42706TIP3 OH284691 5.431 8.033 13.467 -0.2620 0.0347 -0.0946 42706TIP3 H184692 5.500 8.099 13.468 -0.3409 0.2036 -2.3952 42706TIP3 H284693 5.469 7.958 13.422 -1.5893 0.2092 -1.6021 42707TIP3 OH284694 3.247 9.606 3.781 0.4490 -0.2679 -0.7753 42707TIP3 H184695 3.206 9.678 3.733 0.7224 1.0852 0.9274 42707TIP3 H284696 3.256 9.536 3.716 -1.1874 0.6849 -2.1046 42708TIP3 OH284697 4.726 11.287 4.653 -0.1583 -0.2788 0.3076 42708TIP3 H184698 4.780 11.224 4.701 0.0363 -1.2553 -1.1642 42708TIP3 H284699 4.734 11.261 4.562 -2.3567 0.1427 -0.0431 42709TIP3 OH284700 11.392 10.509 2.706 0.3215 0.2528 0.5707 42709TIP3 H184701 11.459 10.573 2.681 1.2659 -1.0176 -0.2381 42709TIP3 H284702 11.437 10.451 2.767 -0.6726 0.6205 1.6840 42710TIP3 OH284703 0.974 0.113 0.388 -0.5562 0.1076 0.1491 42710TIP3 H184704 0.976 0.086 0.480 0.9989 0.3256 0.2108 42710TIP3 H284705 0.882 0.107 0.363 -0.8267 -1.2179 1.3441 42711TIP3 OH284706 4.842 1.303 2.928 0.5003 0.0731 0.2242 42711TIP3 H184707 4.789 1.275 2.853 1.2894 -0.4791 -0.1512 42711TIP3 H284708 4.832 1.233 2.992 2.9416 -1.4840 -0.9455 42712TIP3 OH284709 11.125 2.730 4.090 -0.1788 0.6150 0.3378 42712TIP3 H184710 11.099 2.817 4.120 0.7229 0.6188 1.1701 42712TIP3 H284711 11.070 2.713 4.014 -0.1788 2.0292 -0.0042 42713TIP3 OH284712 3.809 9.928 13.239 0.3769 -0.3490 -0.4165 42713TIP3 H184713 3.782 9.923 13.148 3.6132 -1.6579 -1.4340 42713TIP3 H284714 3.801 9.838 13.271 0.5350 -0.1497 0.1996 42714TIP3 OH284715 9.562 10.949 3.999 -0.4185 0.2533 -0.0370 42714TIP3 H184716 9.610 10.974 4.078 0.9674 -3.1416 0.3916 42714TIP3 H284717 9.630 10.939 3.932 -0.7348 -2.1558 -0.1029 42715TIP3 OH284718 3.792 7.887 0.246 -0.3144 -0.1760 -0.1083 42715TIP3 H184719 3.857 7.947 0.282 0.6499 -0.6057 -1.0732 42715TIP3 H284720 3.748 7.850 0.323 1.5879 -0.9537 0.6641 42716TIP3 OH284721 1.166 10.108 4.070 0.4277 0.3167 0.6955 42716TIP3 H184722 1.168 10.013 4.059 0.0688 0.3981 -0.1594 42716TIP3 H284723 1.233 10.141 4.009 0.3527 0.6320 0.7806 42717TIP3 OH284724 6.013 3.849 2.654 0.0722 -0.2439 0.2245 42717TIP3 H184725 5.930 3.825 2.612 0.7859 -0.3471 -1.1675 42717TIP3 H284726 6.054 3.765 2.676 -0.0633 -0.1948 0.6853 42718TIP3 OH284727 6.923 8.409 5.005 -0.6048 -0.1107 -0.2666 42718TIP3 H184728 6.865 8.362 5.065 -0.1447 -1.4950 -0.8686 42718TIP3 H284729 6.910 8.365 4.921 -0.0405 0.7582 -0.8157 42719TIP3 OH284730 3.833 11.611 4.876 -0.5409 -0.3914 0.3830 42719TIP3 H184731 3.781 11.536 4.904 0.3658 -0.8948 0.7278 42719TIP3 H284732 3.922 11.592 4.905 -0.4875 1.3363 1.5204 42720TIP3 OH284733 6.540 7.115 0.467 0.0943 0.3398 0.3048 42720TIP3 H184734 6.447 7.115 0.442 -0.4681 2.0127 2.1527 42720TIP3 H284735 6.586 7.101 0.384 -1.7388 2.3463 -1.2061 42721TIP3 OH284736 5.576 0.158 0.981 -0.0677 -0.2973 -0.6917 42721TIP3 H184737 5.654 0.214 0.986 -0.5012 0.2892 -0.5009 42721TIP3 H284738 5.531 0.186 0.901 -1.1277 0.7380 0.2427 42722TIP3 OH284739 7.183 10.013 2.261 0.1898 0.3040 -0.4811 42722TIP3 H184740 7.089 9.995 2.251 0.1451 0.7633 -0.9582 42722TIP3 H284741 7.222 9.928 2.280 -0.0249 -0.2942 -2.5015 42723TIP3 OH284742 6.290 1.654 1.571 -0.0883 -0.5567 -0.7474 42723TIP3 H184743 6.305 1.615 1.485 2.4288 2.1364 -1.6661 42723TIP3 H284744 6.374 1.646 1.616 -0.9992 -0.7399 1.0241 42724TIP3 OH284745 10.691 6.215 1.683 0.4730 -0.4332 0.0666 42724TIP3 H184746 10.775 6.186 1.648 -0.8440 -3.3014 -0.9735 42724TIP3 H284747 10.648 6.135 1.713 -1.5979 1.0357 1.2746 42725TIP3 OH284748 6.050 9.889 4.766 -0.3621 -0.2114 0.0290 42725TIP3 H184749 6.066 9.900 4.860 0.7407 3.5069 -0.4235 42725TIP3 H284750 6.136 9.905 4.726 -1.1653 -0.0674 -1.6954 42726TIP3 OH284751 4.396 1.245 12.740 0.1992 0.2339 0.3849 42726TIP3 H184752 4.332 1.316 12.735 0.8174 0.7669 -0.1716 42726TIP3 H284753 4.400 1.210 12.651 -0.0815 -0.4794 0.6526 42727TIP3 OH284754 9.721 0.578 10.060 0.5867 0.3487 -0.0585 42727TIP3 H184755 9.799 0.528 10.039 1.6851 1.3140 1.5294 42727TIP3 H284756 9.698 0.552 10.149 1.1788 2.5753 0.8076 42728TIP3 OH284757 3.636 10.840 4.508 -0.5024 -0.4931 -0.3805 42728TIP3 H184758 3.655 10.868 4.598 0.2797 -0.0374 -0.6723 42728TIP3 H284759 3.632 10.745 4.513 -1.0069 -0.4520 0.2317 42729TIP3 OH284760 1.954 4.477 3.343 0.3422 0.1181 0.0148 42729TIP3 H184761 2.035 4.439 3.309 0.7259 0.3358 0.6588 42729TIP3 H284762 1.888 4.458 3.277 0.6276 -1.2228 0.0872 42730TIP3 OH284763 1.088 3.395 0.188 -0.2456 0.1832 0.2636 42730TIP3 H184764 1.147 3.328 0.221 -2.4283 -2.0526 -0.0250 42730TIP3 H284765 1.087 3.463 0.256 3.6492 1.1226 -0.3932 42731TIP3 OH284766 6.949 9.525 1.093 -0.3825 -0.2249 0.0871 42731TIP3 H184767 6.945 9.442 1.140 1.7211 -1.7047 -2.0784 42731TIP3 H284768 6.961 9.591 1.161 -2.0381 -1.6631 1.8746 42732TIP3 OH284769 5.208 9.200 4.631 -0.2433 0.1160 -0.5036 42732TIP3 H184770 5.280 9.254 4.662 1.0301 -1.5533 -0.3754 42732TIP3 H284771 5.132 9.227 4.683 0.4439 1.4067 -0.1330 42733TIP3 OH284772 4.679 8.036 0.633 0.3044 -0.2183 -0.2523 42733TIP3 H184773 4.680 8.118 0.583 0.1598 -0.1337 -0.1181 42733TIP3 H284774 4.601 7.990 0.601 0.8054 -0.6522 -0.8801 42734TIP3 OH284775 3.885 3.765 12.125 0.5154 0.2760 0.1974 42734TIP3 H184776 3.928 3.794 12.045 1.2554 -1.3167 -0.0165 42734TIP3 H284777 3.928 3.816 12.194 1.7320 -0.2132 -0.1682 42735TIP3 OH284778 0.653 7.096 10.640 -0.9702 0.2440 0.4509 42735TIP3 H184779 0.618 7.180 10.612 1.0585 0.8177 -0.5473 42735TIP3 H284780 0.747 7.102 10.624 -0.5497 -1.6568 1.8167 42736TIP3 OH284781 4.291 1.363 1.448 -0.0855 -0.2574 -0.2412 42736TIP3 H184782 4.205 1.337 1.414 0.4923 -3.1191 0.3068 42736TIP3 H284783 4.318 1.291 1.504 2.1476 1.1719 0.6438 42737TIP3 OH284784 1.266 7.036 0.788 0.1901 -0.7517 -0.4644 42737TIP3 H184785 1.181 7.000 0.763 -0.3302 -0.0150 0.2114 42737TIP3 H284786 1.260 7.129 0.767 1.3440 -0.9389 -1.7275 42738TIP3 OH284787 7.530 4.205 0.623 1.0001 0.3081 -0.0109 42738TIP3 H184788 7.558 4.249 0.702 0.1418 -1.5816 1.4219 42738TIP3 H284789 7.483 4.128 0.653 -0.2491 0.0412 -2.3521 42739TIP3 OH284790 6.425 1.925 4.714 -0.0298 -0.2649 0.1266 42739TIP3 H184791 6.446 1.852 4.656 2.8048 0.4008 0.2048 42739TIP3 H284792 6.451 1.896 4.801 -1.2693 -0.0693 0.5840 42740TIP3 OH284793 3.298 10.625 0.897 0.6948 -0.1819 0.8532 42740TIP3 H184794 3.298 10.530 0.908 -0.0702 -0.3234 -0.2429 42740TIP3 H284795 3.213 10.654 0.931 1.0739 0.1736 1.5353 42741TIP3 OH284796 10.839 1.934 1.007 -0.3130 -0.1200 1.0458 42741TIP3 H184797 10.869 2.008 0.954 -2.3487 1.1734 1.5755 42741TIP3 H284798 10.919 1.899 1.046 0.7503 1.6913 0.6185 42742TIP3 OH284799 10.377 11.536 3.969 0.4110 0.3399 -0.8213 42742TIP3 H184800 10.293 11.534 4.016 2.0183 -0.9598 2.2835 42742TIP3 H284801 10.409 11.625 3.982 -0.1483 0.6373 -1.4187 42743TIP3 OH284802 4.542 3.511 2.638 0.1762 0.2635 -0.1902 42743TIP3 H184803 4.547 3.424 2.677 -1.2258 0.6733 0.9741 42743TIP3 H284804 4.469 3.505 2.576 -0.4559 0.7979 0.4777 42744TIP3 OH284805 4.665 6.141 4.034 0.1007 0.1261 -0.4092 42744TIP3 H184806 4.627 6.229 4.031 0.3283 0.2172 -0.6472 42744TIP3 H284807 4.678 6.118 3.942 -0.0949 -0.2159 -0.3528 42745TIP3 OH284808 9.805 3.359 4.640 -0.0434 0.4411 0.3122 42745TIP3 H184809 9.768 3.272 4.658 -2.5298 1.6605 1.7640 42745TIP3 H284810 9.762 3.387 4.559 2.2058 -0.3416 -1.2506 42746TIP3 OH284811 8.825 10.956 3.440 0.2360 0.1170 -0.6185 42746TIP3 H184812 8.810 10.871 3.481 1.7570 -0.4858 -1.2361 42746TIP3 H284813 8.771 11.017 3.490 -0.0517 -1.0399 0.5178 42747TIP3 OH284814 1.701 0.645 3.229 0.2211 -0.4624 0.3139 42747TIP3 H184815 1.697 0.739 3.247 0.2381 -0.5878 1.0254 42747TIP3 H284816 1.637 0.631 3.160 0.1808 0.0664 0.2398 42748TIP3 OH284817 5.532 11.014 11.982 0.8761 0.2375 0.5568 42748TIP3 H184818 5.555 10.997 12.073 -0.3506 0.0856 0.8577 42748TIP3 H284819 5.438 11.032 11.984 0.5666 -0.9944 -0.8293 42749TIP3 OH284820 6.578 2.230 0.683 -0.0697 0.2504 0.2667 42749TIP3 H184821 6.668 2.262 0.671 0.1068 0.3460 1.6939 42749TIP3 H284822 6.582 2.138 0.657 0.0864 0.6099 -1.0670 42750TIP3 OH284823 9.678 6.297 13.611 -0.4876 0.4241 -0.2537 42750TIP3 H184824 9.637 6.375 13.649 0.7626 1.2187 -0.4543 42750TIP3 H284825 9.768 6.325 13.592 0.2777 -1.3698 0.5791 42751TIP3 OH284826 4.471 4.632 2.488 0.3268 0.8288 -0.2826 42751TIP3 H184827 4.403 4.690 2.521 1.2810 1.9174 -0.1562 42751TIP3 H284828 4.467 4.555 2.545 -0.6518 0.9656 -0.1522 42752TIP3 OH284829 3.050 1.173 1.430 -0.0715 0.1709 0.0153 42752TIP3 H184830 3.072 1.221 1.511 -1.1814 0.3168 0.2504 42752TIP3 H284831 2.979 1.114 1.456 0.2564 -0.5187 -0.6280 42753TIP3 OH284832 3.295 3.775 1.522 0.6355 0.5572 0.1072 42753TIP3 H184833 3.223 3.744 1.469 1.2258 0.5798 -0.7307 42753TIP3 H284834 3.319 3.701 1.577 -0.1640 0.6243 0.5616 42754TIP3 OH284835 3.975 1.334 1.709 -0.2609 -0.2965 0.6237 42754TIP3 H184836 3.906 1.354 1.772 -0.8901 -1.4438 0.3375 42754TIP3 H284837 3.988 1.239 1.717 -0.7897 -0.5801 -1.3581 42755TIP3 OH284838 2.695 6.122 3.201 -0.2924 -0.2538 0.3011 42755TIP3 H184839 2.692 6.112 3.296 -0.6209 -1.3874 0.1850 42755TIP3 H284840 2.665 6.212 3.185 -0.1170 -0.0129 1.2610 42756TIP3 OH284841 3.712 9.616 2.760 -0.4331 0.5247 0.5822 42756TIP3 H184842 3.676 9.695 2.721 -0.5746 -0.4778 -1.3972 42756TIP3 H284843 3.752 9.569 2.688 -2.2134 -2.2554 1.2526 42757TIP3 OH284844 6.750 10.338 4.285 -0.2506 -0.1788 0.3670 42757TIP3 H184845 6.722 10.301 4.202 0.8208 -1.8852 0.7323 42757TIP3 H284846 6.709 10.425 4.287 -0.7835 -0.3337 -1.6453 42758TIP3 OH284847 0.932 7.894 2.404 0.0509 0.2068 0.0637 42758TIP3 H184848 0.948 7.929 2.492 -0.7809 -0.7148 0.5970 42758TIP3 H284849 0.932 7.799 2.416 -0.9324 0.0900 -0.7821 42759TIP3 OH284850 5.136 3.062 0.824 -0.0484 -0.2547 0.6133 42759TIP3 H184851 5.118 2.987 0.881 1.1651 -0.6190 0.5387 42759TIP3 H284852 5.173 3.129 0.882 -0.5256 0.0631 0.5629 42760TIP3 OH284853 3.606 5.305 2.021 -0.0056 -0.4168 0.1739 42760TIP3 H184854 3.571 5.352 1.946 1.1722 0.2930 0.0439 42760TIP3 H284855 3.554 5.225 2.025 -1.9268 0.7795 0.2883 42761TIP3 OH284856 7.600 6.920 3.827 0.3472 0.3570 -0.4397 42761TIP3 H184857 7.624 7.011 3.809 0.0848 0.0768 -2.3810 42761TIP3 H284858 7.679 6.870 3.810 0.5123 0.2004 0.6940 42762TIP3 OH284859 3.585 0.490 4.329 0.2428 0.6605 -0.4066 42762TIP3 H184860 3.531 0.482 4.408 -1.6130 0.6683 -1.6277 42762TIP3 H284861 3.603 0.584 4.322 -0.9691 0.8677 -0.8648 42763TIP3 OH284862 6.546 5.948 3.190 -0.4440 -0.2759 -0.1851 42763TIP3 H184863 6.621 6.007 3.196 -0.7542 0.3622 -1.8650 42763TIP3 H284864 6.568 5.874 3.245 1.1721 0.1622 -0.2057 42764TIP3 OH284865 9.604 1.509 0.872 -0.3354 0.2981 0.1128 42764TIP3 H184866 9.509 1.502 0.869 -0.4605 1.8385 -0.9077 42764TIP3 H284867 9.621 1.574 0.940 -0.2217 2.1482 -1.5904 42765TIP3 OH284868 0.891 4.005 4.693 -0.5063 -0.0482 -0.4956 42765TIP3 H184869 0.798 3.992 4.713 -0.4544 0.9708 0.5160 42765TIP3 H284870 0.915 3.929 4.640 -2.0733 0.0044 -1.3247 42766TIP3 OH284871 2.906 1.403 3.371 0.0397 0.2285 -0.0124 42766TIP3 H184872 2.912 1.393 3.466 0.1581 0.1605 -0.0275 42766TIP3 H284873 2.956 1.330 3.336 -2.0641 -1.2504 -0.1574 42767TIP3 OH284874 9.616 0.848 11.054 0.0169 -0.0288 -0.2331 42767TIP3 H184875 9.542 0.878 11.001 0.5916 1.0634 -0.4492 42767TIP3 H284876 9.601 0.754 11.064 -3.2854 0.5766 2.6639 42768TIP3 OH284877 5.992 5.695 2.929 -0.0201 0.6704 0.3352 42768TIP3 H184878 5.997 5.789 2.915 0.3133 0.3230 -2.6797 42768TIP3 H284879 6.074 5.672 2.972 0.7089 1.5800 -0.5203 42769TIP3 OH284880 6.329 1.140 4.084 -0.1048 -0.5247 0.0813 42769TIP3 H184881 6.359 1.151 4.174 0.0542 -2.4274 0.2988 42769TIP3 H284882 6.298 1.049 4.080 2.1913 -1.3024 -2.4089 42770TIP3 OH284883 0.637 5.897 3.961 0.1849 -0.6754 -0.5966 42770TIP3 H184884 0.606 5.838 4.030 -0.9285 0.1102 -0.3855 42770TIP3 H284885 0.729 5.874 3.948 -0.6679 -3.7352 -1.8788 42771TIP3 OH284886 2.739 11.480 4.836 -0.0884 0.0278 -0.3808 42771TIP3 H184887 2.777 11.495 4.749 -0.7178 1.8301 -0.3874 42771TIP3 H284888 2.807 11.509 4.897 -0.6195 1.2698 -0.3521 42772TIP3 OH284889 8.077 11.257 0.203 0.2694 -0.0327 -0.3793 42772TIP3 H184890 8.013 11.201 0.248 1.4002 -1.9058 -0.9695 42772TIP3 H284891 8.024 11.323 0.158 -1.0421 0.3184 1.5354 42773TIP3 OH284892 4.777 8.192 12.687 0.1153 -0.0830 0.5577 42773TIP3 H184893 4.733 8.140 12.620 1.5133 0.8639 -1.2108 42773TIP3 H284894 4.840 8.132 12.727 0.6351 -0.1909 -0.3828 42774TIP3 OH284895 9.154 9.551 3.485 -0.1214 -0.2889 0.2241 42774TIP3 H184896 9.083 9.541 3.548 0.2499 0.3879 0.7666 42774TIP3 H284897 9.112 9.543 3.400 -1.1303 1.5980 0.4795 42775TIP3 OH284898 7.620 5.664 3.580 0.1043 0.2249 -0.4886 42775TIP3 H184899 7.628 5.590 3.640 -0.8006 -0.0073 -0.6315 42775TIP3 H284900 7.526 5.683 3.579 0.0910 0.2062 -1.8441 42776TIP3 OH284901 5.834 6.777 10.227 0.4381 -0.0079 0.1900 42776TIP3 H184902 5.918 6.823 10.231 0.1638 0.4085 1.7986 42776TIP3 H284903 5.785 6.822 10.159 1.6287 -0.4968 -1.0495 42777TIP3 OH284904 6.060 1.317 0.212 0.0009 -0.5914 0.0459 42777TIP3 H184905 6.139 1.316 0.157 0.1614 2.0590 0.1091 42777TIP3 H284906 6.018 1.233 0.195 1.9296 -1.3606 -1.3141 42778TIP3 OH284907 0.736 4.800 2.620 -0.6773 0.0462 -0.6099 42778TIP3 H184908 0.795 4.871 2.593 2.0069 -1.2853 1.2507 42778TIP3 H284909 0.706 4.825 2.707 0.1216 -0.9616 -0.0259 42779TIP3 OH284910 6.118 8.815 9.714 -0.9082 -0.6965 -0.8507 42779TIP3 H184911 6.199 8.833 9.665 0.5809 -1.0563 1.3489 42779TIP3 H284912 6.050 8.817 9.647 0.8012 0.3186 -2.6987 42780TIP3 OH284913 4.628 0.997 2.618 0.4357 -0.3797 -0.2948 42780TIP3 H184914 4.600 0.989 2.527 0.4171 0.4696 -0.3682 42780TIP3 H284915 4.702 1.058 2.615 0.3665 -0.2656 0.2690 42781TIP3 OH284916 3.380 10.008 2.233 0.1644 0.0981 0.4401 42781TIP3 H184917 3.339 9.995 2.147 0.3566 3.5059 -0.2744 42781TIP3 H284918 3.308 9.997 2.295 0.1515 -3.1196 0.0610 42782TIP3 OH284919 8.299 0.452 0.373 0.0537 -0.2044 -0.2585 42782TIP3 H184920 8.322 0.365 0.407 1.7881 0.8069 1.3491 42782TIP3 H284921 8.370 0.474 0.313 0.3655 0.6825 0.4289 42783TIP3 OH284922 9.843 9.690 4.313 -0.5348 -0.4930 0.7420 42783TIP3 H184923 9.833 9.651 4.226 2.4469 -1.4638 0.7187 42783TIP3 H284924 9.821 9.618 4.373 -0.3268 -0.5365 0.7661 42784TIP3 OH284925 10.969 0.319 12.185 0.1830 -0.1863 -0.0100 42784TIP3 H184926 10.992 0.267 12.109 1.3005 1.5918 -0.9686 42784TIP3 H284927 11.010 0.273 12.259 -1.7220 -2.4535 -0.2465 42785TIP3 OH284928 5.368 7.574 1.233 0.1004 0.2594 0.1520 42785TIP3 H184929 5.428 7.517 1.185 1.3473 0.4592 1.4087 42785TIP3 H284930 5.309 7.514 1.278 0.8190 -0.0377 0.7217 42786TIP3 OH284931 7.983 10.690 4.324 0.2154 -0.0812 -0.0564 42786TIP3 H184932 8.007 10.722 4.411 -0.1075 -1.3969 0.5548 42786TIP3 H284933 8.056 10.633 4.299 -0.5354 -1.1975 0.2064 42787TIP3 OH284934 7.594 9.966 9.034 0.0430 0.1369 -0.2454 42787TIP3 H184935 7.686 9.987 9.018 -0.2310 0.6217 -1.3163 42787TIP3 H284936 7.587 9.872 9.018 0.7625 -0.3662 2.0108 42788TIP3 OH284937 7.672 7.216 11.321 0.1317 0.3374 0.3829 42788TIP3 H184938 7.593 7.268 11.308 -2.5341 -3.2021 0.6966 42788TIP3 H284939 7.679 7.205 11.416 0.2307 -0.3587 0.3043 42789TIP3 OH284940 4.111 10.367 4.550 0.3545 0.2326 -0.0831 42789TIP3 H184941 4.130 10.426 4.623 -0.2131 1.6321 -1.0314 42789TIP3 H284942 4.194 10.359 4.504 0.4768 0.1373 0.1507 42790TIP3 OH284943 11.047 9.505 3.935 0.5598 0.1055 -0.7594 42790TIP3 H184944 11.055 9.468 3.847 0.0940 0.9228 -1.1560 42790TIP3 H284945 11.116 9.462 3.985 -0.5919 -2.0329 -0.9153 42791TIP3 OH284946 0.014 11.334 10.093 -0.0358 -0.3549 0.0893 42791TIP3 H184947 0.046 11.405 10.037 -1.2434 0.4330 0.3734 42791TIP3 H284948 -0.035 11.277 10.034 1.4159 -1.3158 -0.2553 42792TIP3 OH284949 6.709 9.738 9.128 -0.4024 -0.4019 -0.1814 42792TIP3 H184950 6.626 9.772 9.159 0.1404 0.1637 0.7016 42792TIP3 H284951 6.718 9.771 9.038 -2.3627 -2.7091 -1.3421 42793TIP3 OH284952 4.841 11.503 3.181 -0.3620 -0.7961 -0.4118 42793TIP3 H184953 4.901 11.516 3.108 1.1800 0.0097 0.9621 42793TIP3 H284954 4.867 11.419 3.219 -0.2385 -0.5224 0.0966 42794TIP3 OH284955 10.188 11.436 3.248 0.0746 0.3853 0.0394 42794TIP3 H184956 10.255 11.417 3.183 0.3784 -2.5032 1.0322 42794TIP3 H284957 10.236 11.460 3.326 -0.1699 1.0199 -0.0027 42795TIP3 OH284958 4.046 0.186 4.232 0.1646 0.1864 0.1760 42795TIP3 H184959 4.006 0.258 4.281 4.1786 0.7077 3.1428 42795TIP3 H284960 4.102 0.229 4.168 0.8656 -0.3251 0.4359 42796TIP3 OH284961 8.420 11.249 3.426 0.6429 -0.4087 0.9750 42796TIP3 H184962 8.431 11.341 3.452 -1.0262 -0.1793 1.0246 42796TIP3 H284963 8.430 11.251 3.331 0.8437 -0.2126 0.9981 42797TIP3 OH284964 7.920 11.220 2.228 -0.2378 0.4280 -0.0657 42797TIP3 H184965 7.955 11.139 2.264 -3.6293 -1.1772 -0.0029 42797TIP3 H284966 7.920 11.281 2.301 3.6354 1.1565 -0.4282 42798TIP3 OH284967 8.349 1.118 10.190 -0.1451 0.4638 0.4784 42798TIP3 H184968 8.358 1.199 10.241 -1.5039 0.8252 0.1890 42798TIP3 H284969 8.270 1.077 10.226 0.7128 -0.9344 0.8612 42799TIP3 OH284970 10.564 7.853 1.088 -0.5599 -0.2730 -0.1029 42799TIP3 H184971 10.492 7.903 1.050 -1.5437 -3.0184 -2.2264 42799TIP3 H284972 10.643 7.891 1.051 -0.7733 2.6320 2.0761 42800TIP3 OH284973 6.828 9.309 4.965 0.1883 -0.2152 -0.4589 42800TIP3 H184974 6.766 9.381 4.953 -0.0623 -0.4724 -0.7140 42800TIP3 H284975 6.879 9.308 4.884 -0.2488 -0.7468 -0.7316 42801TIP3 OH284976 2.491 9.426 13.285 0.2889 0.0819 0.2590 42801TIP3 H184977 2.560 9.415 13.351 1.2473 -0.3560 -0.7760 42801TIP3 H284978 2.489 9.520 13.268 1.6110 -0.0243 -0.6646 42802TIP3 OH284979 0.474 4.923 2.486 0.9556 -0.4443 0.0854 42802TIP3 H184980 0.506 4.869 2.413 -0.5627 0.6699 -1.4943 42802TIP3 H284981 0.549 4.932 2.544 1.3433 -4.0604 0.3566 42803TIP3 OH284982 2.154 2.538 2.989 0.0113 -0.0350 -0.0254 42803TIP3 H184983 2.189 2.530 2.901 0.6561 -0.3442 0.2503 42803TIP3 H284984 2.081 2.600 2.981 -0.4501 -0.6698 -0.9146 42804TIP3 OH284985 7.273 3.544 12.957 0.4191 -0.2692 -0.0014 42804TIP3 H184986 7.238 3.572 13.042 -0.1172 -1.1522 0.0759 42804TIP3 H284987 7.298 3.626 12.914 -1.5827 0.3966 0.0159 42805TIP3 OH284988 3.218 11.319 4.845 -0.3744 0.0435 -0.6383 42805TIP3 H184989 3.181 11.233 4.826 -0.4723 -0.0415 -0.0893 42805TIP3 H284990 3.310 11.312 4.821 -0.4579 -0.1046 -0.9219 42806TIP3 OH284991 9.457 1.697 1.934 0.1885 -0.1153 -0.2823 42806TIP3 H184992 9.416 1.750 2.003 -0.2166 0.9095 -1.2868 42806TIP3 H284993 9.520 1.642 1.981 0.0791 0.7145 0.8885 42807TIP3 OH284994 9.218 1.123 2.292 -0.1461 -0.0578 -0.3499 42807TIP3 H184995 9.245 1.214 2.282 -0.1784 0.0882 0.7150 42807TIP3 H284996 9.126 1.122 2.268 0.0956 -0.0074 -1.3098 42808TIP3 OH284997 9.715 3.873 3.919 0.2306 0.0718 0.8632 42808TIP3 H184998 9.764 3.954 3.912 1.3226 -0.6439 -0.1293 42808TIP3 H284999 9.764 3.810 3.866 -1.4321 -0.8345 0.2971 42809TIP3 OH285000 8.865 3.250 4.016 -0.1695 -0.3465 0.2475 42809TIP3 H185001 8.783 3.274 3.971 -1.4856 -1.5405 1.9226 42809TIP3 H285002 8.869 3.310 4.090 -0.6397 -1.6127 1.3363 42810TIP3 OH285003 8.647 1.203 4.117 0.3093 0.7539 -0.1110 42810TIP3 H185004 8.685 1.137 4.175 -0.4573 0.7290 0.3823 42810TIP3 H285005 8.721 1.236 4.066 0.9409 0.5281 0.6387 42811TIP3 OH285006 11.148 1.685 4.777 0.3194 0.6651 0.5868 42811TIP3 H185007 11.098 1.766 4.777 -0.6776 0.0680 0.5804 42811TIP3 H285008 11.120 1.639 4.698 -0.7097 -0.5993 1.6371 42812TIP3 OH285009 3.729 1.531 0.167 0.4721 -0.6858 0.4691 42812TIP3 H185010 3.647 1.521 0.216 0.1087 0.4019 0.1021 42812TIP3 H285011 3.777 1.450 0.185 -1.2938 -2.0156 -0.5019 42813TIP3 OH285012 0.909 8.685 2.462 -0.0651 -0.0477 0.1178 42813TIP3 H185013 0.913 8.658 2.370 -0.8169 0.9541 -0.2184 42813TIP3 H285014 0.969 8.624 2.507 -1.8180 -2.4181 -0.5638 42814TIP3 OH285015 10.991 11.172 3.961 -0.4336 0.3608 -0.1421 42814TIP3 H185016 10.977 11.161 4.055 -2.3810 0.3680 -0.3980 42814TIP3 H285017 11.054 11.243 3.954 0.5562 -0.3461 1.1721 42815TIP3 OH285018 6.299 1.204 4.382 -0.2308 -0.5513 0.0490 42815TIP3 H185019 6.227 1.165 4.432 0.1269 -0.9658 0.2431 42815TIP3 H285020 6.258 1.275 4.333 -0.7736 -0.7763 0.1688 42816TIP3 OH285021 3.217 0.215 2.436 -0.0756 -0.6708 0.2672 42816TIP3 H185022 3.163 0.158 2.382 0.9097 -0.4316 -1.0176 42816TIP3 H285023 3.279 0.155 2.479 -2.2002 -1.1395 2.9223 42817TIP3 OH285024 6.767 3.951 11.719 -0.1912 -0.0475 0.0666 42817TIP3 H185025 6.748 4.012 11.791 -2.1988 -1.3105 0.6963 42817TIP3 H285026 6.698 3.967 11.655 0.4654 -0.2736 -0.7156 42818TIP3 OH285027 6.082 9.644 4.595 0.5578 -0.5304 -0.0662 42818TIP3 H185028 6.139 9.686 4.531 0.2423 -0.6919 -0.4548 42818TIP3 H285029 6.067 9.556 4.561 -0.6587 -0.2043 -0.4508 42819TIP3 OH285030 3.124 10.745 0.153 -0.1185 -0.4712 -0.2264 42819TIP3 H185031 3.035 10.710 0.163 -1.3139 2.2552 -0.1788 42819TIP3 H285032 3.110 10.837 0.130 2.7317 -0.1574 -1.0541 42820TIP3 OH285033 10.735 0.924 1.247 -0.0404 -0.0241 0.2686 42820TIP3 H185034 10.823 0.960 1.250 -0.1473 0.2094 0.6823 42820TIP3 H285035 10.748 0.829 1.242 0.2460 0.0676 -1.0114 42821TIP3 OH285036 7.985 5.798 4.287 0.0237 0.4192 0.2383 42821TIP3 H185037 7.938 5.722 4.321 -1.6444 1.2157 -0.1628 42821TIP3 H285038 8.023 5.839 4.365 0.0224 -0.2162 0.5839 42822TIP3 OH285039 0.341 9.644 0.602 -0.0571 0.4975 -0.1724 42822TIP3 H185040 0.421 9.663 0.650 0.9031 2.3059 -2.2938 42822TIP3 H285041 0.368 9.583 0.533 -1.1808 -1.2365 0.8433 42823TIP3 OH285042 2.311 5.149 12.003 -0.1204 0.3731 0.6563 42823TIP3 H185043 2.252 5.177 12.073 -2.5146 -1.8738 -0.2787 42823TIP3 H285044 2.290 5.206 11.930 1.3131 1.7354 1.2567 42824TIP3 OH285045 3.342 5.371 3.822 0.0544 -0.0637 -0.0417 42824TIP3 H185046 3.365 5.293 3.773 -0.7583 -1.0685 1.1200 42824TIP3 H285047 3.426 5.414 3.840 0.4687 -0.4339 -1.0569 42825TIP3 OH285048 9.536 2.205 3.683 -0.1289 0.0414 -0.2639 42825TIP3 H185049 9.444 2.183 3.671 0.0323 -0.6054 -0.3511 42825TIP3 H285050 9.558 2.258 3.606 -0.0294 -1.1087 -1.0496 42826TIP3 OH285051 8.995 8.541 10.864 -0.0514 -0.5867 -0.4284 42826TIP3 H185052 8.958 8.455 10.883 -1.8047 0.0449 -0.7037 42826TIP3 H285053 9.016 8.577 10.950 -3.4995 0.3906 0.1608 42827TIP3 OH285054 0.238 2.931 1.217 0.2613 0.2978 0.0971 42827TIP3 H185055 0.143 2.924 1.222 0.3203 -0.7723 -0.2114 42827TIP3 H285056 0.254 3.024 1.200 -0.6307 0.8783 2.2178 42828TIP3 OH285057 5.725 10.471 5.280 0.2621 0.3745 -0.3290 42828TIP3 H185058 5.669 10.493 5.205 0.2673 1.0342 -0.1450 42828TIP3 H285059 5.758 10.383 5.261 -0.2602 0.2748 -0.7873 42829TIP3 OH285060 0.470 8.373 12.907 0.0941 -0.7820 0.3660 42829TIP3 H185061 0.395 8.347 12.960 -0.6825 -0.1223 -0.3689 42829TIP3 H285062 0.487 8.297 12.851 -1.9344 0.0298 -1.5186 42830TIP3 OH285063 6.278 7.270 2.700 0.7822 0.4463 0.2196 42830TIP3 H185064 6.244 7.182 2.719 1.3364 0.3725 0.9111 42830TIP3 H285065 6.200 7.322 2.681 0.5251 -0.4778 -1.4952 42831TIP3 OH285066 11.338 11.222 3.061 -0.4004 -0.3472 -0.2882 42831TIP3 H185067 11.374 11.142 3.022 2.0024 -0.2125 1.3704 42831TIP3 H285068 11.347 11.289 2.993 0.8727 -0.7630 -0.5642 42832TIP3 OH285069 6.630 4.777 2.109 0.1422 -0.3615 0.1877 42832TIP3 H185070 6.583 4.705 2.152 -0.6257 -0.0231 -0.0634 42832TIP3 H285071 6.712 4.784 2.157 0.0884 -1.2019 0.4129 42833TIP3 OH285072 6.687 5.719 3.613 -0.3696 0.2471 0.1318 42833TIP3 H185073 6.758 5.754 3.666 1.2662 -0.4721 -1.4866 42833TIP3 H285074 6.609 5.730 3.668 0.9210 1.2621 1.8795 42834TIP3 OH285075 10.727 7.299 3.801 -0.0777 -0.4186 0.2129 42834TIP3 H185076 10.791 7.244 3.846 -0.9497 -1.2717 0.4426 42834TIP3 H285077 10.763 7.388 3.809 0.5180 -0.7282 1.3267 42835TIP3 OH285078 8.805 10.242 2.401 0.0116 0.0689 0.4211 42835TIP3 H185079 8.759 10.261 2.483 -0.4944 -0.7166 0.3298 42835TIP3 H285080 8.852 10.323 2.381 0.3559 0.1847 1.6191 42836TIP3 OH285081 6.921 9.145 2.222 0.8283 -0.4354 0.5348 42836TIP3 H185082 6.990 9.102 2.273 -1.0780 -1.7107 2.2102 42836TIP3 H285083 6.873 9.073 2.182 1.1359 0.4912 -1.5931 42837TIP3 OH285084 7.451 7.559 2.851 -0.3236 0.1305 0.4743 42837TIP3 H185085 7.473 7.604 2.932 0.5362 0.3315 0.1506 42837TIP3 H285086 7.502 7.606 2.784 -1.5001 0.3683 -0.2757 42838TIP3 OH285087 7.017 1.761 1.419 -0.0399 0.1941 -0.2796 42838TIP3 H185088 6.981 1.674 1.401 -1.4995 0.9077 -0.9436 42838TIP3 H285089 6.953 1.822 1.383 -0.2739 1.6291 2.3042 42839TIP3 OH285090 8.339 6.013 1.001 0.1525 -0.2359 -0.0885 42839TIP3 H185091 8.395 5.956 0.949 -0.5750 -0.7079 -0.3789 42839TIP3 H285092 8.296 6.070 0.937 -1.5446 -1.5190 -0.1601 42840TIP3 OH285093 7.509 4.900 2.733 0.0866 0.2876 -0.3741 42840TIP3 H185094 7.452 4.970 2.764 0.4827 1.2766 -1.7422 42840TIP3 H285095 7.555 4.870 2.811 -1.9949 -0.2805 0.6975 42841TIP3 OH285096 0.121 10.851 1.943 -0.7541 0.0001 -0.2909 42841TIP3 H185097 0.114 10.944 1.965 -0.3449 0.5825 -2.4327 42841TIP3 H285098 0.209 10.841 1.907 -0.8773 -1.1917 -0.3218 42842TIP3 OH285099 10.460 11.527 3.094 -0.5343 -0.0949 0.0355 42842TIP3 H185100 10.417 11.604 3.130 0.8337 0.1272 1.2691 42842TIP3 H285101 10.531 11.507 3.155 -0.4944 -2.0011 -0.5495 42843TIP3 OH285102 1.174 11.083 2.485 -0.9153 0.2885 0.8174 42843TIP3 H185103 1.190 11.041 2.400 0.8578 2.6743 -0.1204 42843TIP3 H285104 1.177 11.011 2.548 -0.3835 -1.2964 -0.9254 42844TIP3 OH285105 6.289 0.836 4.775 0.5146 0.5787 -0.2114 42844TIP3 H185106 6.300 0.775 4.702 -1.1054 1.9118 -1.6701 42844TIP3 H285107 6.195 0.854 4.778 0.8662 2.6838 0.3909 42845TIP3 OH285108 6.676 10.768 4.067 0.1912 0.6366 0.0193 42845TIP3 H185109 6.657 10.834 4.134 0.9966 -1.7466 2.7942 42845TIP3 H285110 6.770 10.775 4.052 0.5204 -0.6191 1.2835 42846TIP3 OH285111 0.418 3.477 10.459 -0.0282 0.0690 -0.0954 42846TIP3 H185112 0.340 3.532 10.463 0.2656 0.4331 0.9618 42846TIP3 H285113 0.491 3.540 10.456 0.3260 -0.2457 1.3861 42847TIP3 OH285114 4.535 10.756 0.785 0.2769 0.6292 0.1820 42847TIP3 H185115 4.572 10.820 0.725 -1.3329 0.9424 -0.5048 42847TIP3 H285116 4.600 10.685 0.787 0.6235 0.8651 -1.4917 42848TIP3 OH285117 7.394 6.478 3.279 -0.0471 0.1572 -0.1345 42848TIP3 H185118 7.417 6.495 3.187 1.2308 1.1382 0.3296 42848TIP3 H285119 7.340 6.399 3.276 0.9455 -0.5221 -1.6185 42849TIP3 OH285120 5.213 2.270 1.138 0.1383 -0.2761 -0.3111 42849TIP3 H185121 5.204 2.324 1.059 -1.4818 -1.4756 -1.0250 42849TIP3 H285122 5.280 2.205 1.116 -0.1999 -0.5119 -0.6609 42850TIP3 OH285123 9.819 8.191 4.621 -0.1762 -0.2725 0.4192 42850TIP3 H185124 9.798 8.111 4.669 -0.3186 1.0583 2.7009 42850TIP3 H285125 9.744 8.205 4.563 -0.8367 -0.9897 1.0852 42851TIP3 OH285126 7.899 9.887 2.094 -0.0357 0.6400 -0.2558 42851TIP3 H185127 7.853 9.915 2.173 0.1969 -0.6685 0.3648 42851TIP3 H285128 7.943 9.966 2.062 0.3500 1.0608 1.2581 42852TIP3 OH285129 1.414 11.493 2.218 0.6306 0.0577 -0.4545 42852TIP3 H185130 1.449 11.434 2.284 -2.3046 -1.5325 -0.1356 42852TIP3 H285131 1.472 11.481 2.143 0.6502 -2.7028 -0.1268 42853TIP3 OH285132 3.357 4.859 5.173 -0.1046 -0.1091 -0.4635 42853TIP3 H185133 3.317 4.905 5.247 -0.1737 -0.3055 -0.3791 42853TIP3 H285134 3.343 4.767 5.192 -2.4301 -0.1329 -1.9982 42854TIP3 OH285135 5.628 6.256 0.574 -0.3158 -0.3993 0.1491 42854TIP3 H185136 5.650 6.167 0.546 3.5149 0.1948 0.6922 42854TIP3 H285137 5.673 6.268 0.657 -0.6366 2.0793 0.0646 42855TIP3 OH285138 6.192 2.885 13.359 1.1842 0.2484 -0.3091 42855TIP3 H185139 6.248 2.857 13.287 0.8104 -0.1049 -0.4649 42855TIP3 H285140 6.107 2.847 13.340 0.6322 1.5734 -0.5637 42856TIP3 OH285141 6.999 10.937 3.054 -0.1950 0.3989 0.3342 42856TIP3 H185142 7.069 10.976 3.001 -0.1569 -0.1013 0.0156 42856TIP3 H285143 6.972 11.008 3.113 0.3597 0.6943 0.2431 42857TIP3 OH285144 6.823 0.027 12.582 -0.1156 -0.5285 0.2870 42857TIP3 H185145 6.912 0.049 12.609 -0.0349 -0.8518 0.2898 42857TIP3 H285146 6.824 -0.068 12.570 -0.1322 -0.3930 -0.8994 42858TIP3 OH285147 7.964 9.472 4.612 -0.1996 -0.1328 0.8610 42858TIP3 H185148 7.882 9.474 4.562 -0.4053 1.8997 1.1977 42858TIP3 H285149 8.005 9.389 4.587 -1.6452 -0.4985 -0.4659 42859TIP3 OH285150 1.269 6.687 2.872 0.1863 -0.1504 0.0025 42859TIP3 H185151 1.302 6.598 2.865 0.7507 0.0808 -0.3568 42859TIP3 H285152 1.265 6.704 2.966 -2.5760 -1.5036 0.2374 42860TIP3 OH285153 5.332 9.073 3.358 0.1990 -0.3582 -0.3760 42860TIP3 H185154 5.324 9.149 3.301 -1.7655 0.7047 1.1704 42860TIP3 H285155 5.258 9.080 3.419 1.8496 -1.6809 1.9901 42861TIP3 OH285156 0.585 8.215 1.698 0.3390 0.0028 -0.7847 42861TIP3 H185157 0.531 8.293 1.709 -0.9454 -0.9895 0.3465 42861TIP3 H285158 0.574 8.190 1.606 0.8709 1.1814 -1.1948 42862TIP3 OH285159 11.554 10.362 2.892 0.5913 0.1299 0.0498 42862TIP3 H185160 11.595 10.413 2.962 0.9696 -0.7044 0.4605 42862TIP3 H285161 11.601 10.278 2.894 0.9891 0.2936 -1.5735 42863TIP3 OH285162 2.701 9.728 12.846 -0.6741 0.7826 -0.1959 42863TIP3 H185163 2.623 9.682 12.813 -0.3097 -0.2983 0.3972 42863TIP3 H285164 2.743 9.664 12.904 2.3744 0.0756 -2.8962 42864TIP3 OH285165 9.593 7.561 4.889 0.6312 0.4620 -0.1696 42864TIP3 H185166 9.601 7.580 4.983 0.8428 -1.9987 0.3689 42864TIP3 H285167 9.547 7.637 4.853 -1.9233 0.2762 2.4094 42865TIP3 OH285168 2.608 10.700 9.184 0.0916 0.1714 0.3133 42865TIP3 H185169 2.625 10.654 9.101 -0.6033 2.6351 -1.2939 42865TIP3 H285170 2.534 10.653 9.222 -0.1839 -0.4707 -0.9414 42866TIP3 OH285171 1.964 8.899 13.019 -0.0444 0.2009 0.0981 42866TIP3 H185172 1.892 8.915 13.081 1.1499 0.6131 1.4468 42866TIP3 H285173 1.936 8.942 12.938 -1.4478 0.0798 0.4876 42867TIP3 OH285174 4.120 0.750 3.341 0.3354 -0.0088 0.2535 42867TIP3 H185175 4.209 0.768 3.310 0.5905 0.5856 1.2833 42867TIP3 H285176 4.099 0.664 3.304 0.8526 0.3838 -1.0061 42868TIP3 OH285177 4.888 10.321 4.250 0.3953 0.1853 -0.7957 42868TIP3 H185178 4.899 10.246 4.308 0.1411 -0.1751 -1.2033 42868TIP3 H285179 4.925 10.292 4.166 0.8873 0.7478 -0.7770 42869TIP3 OH285180 9.894 1.098 0.590 -0.0184 -0.4217 -0.5173 42869TIP3 H185181 9.939 1.182 0.580 0.1312 -0.4444 -0.0356 42869TIP3 H285182 9.862 1.099 0.680 -0.4995 -0.6447 -0.6875 42870TIP3 OH285183 8.042 6.030 2.090 0.2679 0.5711 0.4559 42870TIP3 H185184 8.127 6.069 2.108 0.6566 -0.8446 2.0025 42870TIP3 H285185 8.024 5.977 2.168 -1.2761 -0.4504 -0.5476 42871TIP3 OH285186 0.296 0.375 2.383 -0.2654 0.2185 0.2310 42871TIP3 H185187 0.365 0.436 2.413 -0.1151 0.2107 -0.0976 42871TIP3 H285188 0.343 0.294 2.363 -0.1808 0.5863 -1.1688 42872TIP3 OH285189 10.386 1.915 4.185 0.9289 0.7837 -0.2770 42872TIP3 H185190 10.308 1.970 4.179 -0.2645 -0.6408 1.1945 42872TIP3 H285191 10.418 1.928 4.274 1.6006 0.3693 -0.4528 42873TIP3 OH285192 0.193 8.659 2.954 0.0911 -0.3086 -0.2434 42873TIP3 H185193 0.157 8.627 3.037 -1.3697 0.3575 -0.5886 42873TIP3 H285194 0.199 8.581 2.899 0.8194 -0.7088 0.3707 42874TIP3 OH285195 8.940 0.184 2.196 0.4245 -0.3012 0.3138 42874TIP3 H185196 8.955 0.237 2.118 -1.6419 0.3740 0.3373 42874TIP3 H285197 8.853 0.146 2.184 1.1388 -2.3354 1.0953 42875TIP3 OH285198 2.776 4.894 13.082 1.5680 0.2170 0.4910 42875TIP3 H185199 2.812 4.974 13.122 3.2365 -0.5898 0.7139 42875TIP3 H285200 2.830 4.824 13.119 0.6040 -0.9384 -0.2580 42876TIP3 OH285201 5.471 10.829 4.821 -0.0380 -0.3924 0.5550 42876TIP3 H185202 5.376 10.822 4.813 -0.1948 1.2899 0.5817 42876TIP3 H285203 5.485 10.874 4.905 0.6683 1.2282 -0.3879 42877TIP3 OH285204 6.434 9.319 1.727 0.2060 0.2178 -0.0779 42877TIP3 H185205 6.352 9.366 1.716 -0.8554 -1.7986 -1.3922 42877TIP3 H285206 6.497 9.368 1.674 -0.1471 1.6720 0.7860 42878TIP3 OH285207 9.874 8.029 1.134 -0.2909 0.1046 -0.3200 42878TIP3 H185208 9.882 7.987 1.049 1.4583 0.4769 -0.3785 42878TIP3 H285209 9.860 8.121 1.114 -2.5697 -0.1508 -0.1783 42879TIP3 OH285210 9.415 2.109 3.356 -0.6075 0.7503 -0.1322 42879TIP3 H185211 9.429 2.058 3.277 -2.5534 -0.5619 0.2970 42879TIP3 H285212 9.502 2.139 3.381 0.2777 -0.3050 -1.7771 42880TIP3 OH285213 9.756 6.158 1.542 -0.3025 -0.4201 0.0050 42880TIP3 H185214 9.708 6.142 1.623 0.3191 -0.0798 0.4535 42880TIP3 H285215 9.776 6.251 1.544 -0.3370 -0.3956 -0.5763 42881TIP3 OH285216 7.439 9.942 3.614 0.0015 0.5591 0.0811 42881TIP3 H185217 7.506 9.999 3.654 0.5374 -0.3565 0.5135 42881TIP3 H285218 7.444 9.963 3.520 0.9105 0.4999 0.1048 42882TIP3 OH285219 3.179 0.356 11.802 -0.2620 -0.8061 -0.0468 42882TIP3 H185220 3.166 0.318 11.715 -4.5153 -2.4418 1.0550 42882TIP3 H285221 3.118 0.430 11.806 -0.3479 -0.9142 1.6100 42883TIP3 OH285222 7.401 11.498 12.177 -0.1542 -0.1927 0.8519 42883TIP3 H185223 7.331 11.486 12.112 1.6165 3.5347 -2.1376 42883TIP3 H285224 7.453 11.418 12.172 -1.4129 -0.9675 -0.6156 42884TIP3 OH285225 8.141 4.763 0.407 0.3536 0.0002 0.5763 42884TIP3 H185226 8.061 4.729 0.448 -0.8663 0.0970 -1.5650 42884TIP3 H285227 8.207 4.696 0.424 -1.2991 -2.2571 -1.1924 42885TIP3 OH285228 1.928 0.500 8.975 -0.1399 -0.9510 0.1247 42885TIP3 H185229 2.009 0.454 8.956 0.3579 0.2294 -0.7313 42885TIP3 H285230 1.921 0.498 9.070 -0.4137 -3.1951 0.1195 42886TIP3 OH285231 10.893 3.470 0.769 0.3745 0.2806 0.1788 42886TIP3 H185232 10.835 3.545 0.761 1.0808 0.8524 0.3807 42886TIP3 H285233 10.957 3.482 0.700 0.2073 -0.4006 -0.1035 42887TIP3 OH285234 0.977 10.138 0.833 0.0299 0.4384 -0.1890 42887TIP3 H185235 0.965 10.229 0.861 -0.9790 0.4364 -0.5697 42887TIP3 H285236 0.943 10.136 0.744 -1.1110 -0.5779 0.2504 42888TIP3 OH285237 10.982 10.568 2.221 -0.0330 0.8238 -0.1766 42888TIP3 H185238 11.007 10.523 2.301 1.2613 2.8245 0.5803 42888TIP3 H285239 10.940 10.499 2.168 0.0325 -0.7753 1.7367 42889TIP3 OH285240 11.306 6.521 1.187 -0.1448 0.1326 0.0118 42889TIP3 H185241 11.239 6.521 1.118 -0.2770 0.2041 0.1403 42889TIP3 H285242 11.348 6.607 1.179 0.1960 -0.0612 -0.3235 42890TIP3 OH285243 7.837 7.748 11.996 0.1943 0.1952 -0.6627 42890TIP3 H185244 7.830 7.790 11.911 -1.6562 -1.1154 -1.2305 42890TIP3 H285245 7.751 7.759 12.036 -0.2406 -2.5353 -0.6466 42891TIP3 OH285246 0.244 4.809 3.357 0.5639 0.7500 0.5015 42891TIP3 H185247 0.244 4.718 3.325 0.3155 1.2954 -1.1639 42891TIP3 H285248 0.226 4.801 3.451 1.3940 -0.9621 0.5700 42892TIP3 OH285249 0.042 6.078 3.496 0.2884 -0.0668 0.0570 42892TIP3 H185250 0.051 6.166 3.459 1.0471 0.6758 1.8791 42892TIP3 H285251 0.008 6.093 3.585 1.6484 -1.4901 0.8629 42893TIP3 OH285252 10.404 4.431 4.681 0.3263 -0.2265 0.0010 42893TIP3 H185253 10.386 4.410 4.589 -1.6563 -0.9003 0.4889 42893TIP3 H285254 10.461 4.507 4.678 -0.7162 0.5407 -1.8011 42894TIP3 OH285255 3.012 2.378 0.983 0.2803 0.1108 -0.4628 42894TIP3 H185256 2.989 2.403 0.893 0.9653 0.4694 -0.5448 42894TIP3 H285257 2.969 2.294 0.996 -2.4523 1.4544 -0.0334 42895TIP3 OH285258 6.729 10.457 0.237 -0.5464 0.0653 -0.8092 42895TIP3 H185259 6.696 10.503 0.314 -2.0005 0.9446 -1.8911 42895TIP3 H285260 6.823 10.446 0.253 -0.4625 1.9404 0.2417 42896TIP3 OH285261 4.780 0.131 2.961 -0.0900 0.0294 0.1066 42896TIP3 H185262 4.790 0.067 2.891 2.6013 3.2435 -2.8143 42896TIP3 H285263 4.853 0.114 3.020 0.5052 0.2848 -0.5504 42897TIP3 OH285264 7.994 1.085 3.623 0.0037 -0.4426 0.4739 42897TIP3 H185265 7.940 1.026 3.677 0.9996 -1.7268 0.1232 42897TIP3 H285266 8.081 1.081 3.663 0.3549 -0.0847 -0.2351 42898TIP3 OH285267 8.520 5.361 3.446 -0.3643 0.3580 0.6230 42898TIP3 H185268 8.434 5.336 3.411 0.0337 -0.8047 0.4436 42898TIP3 H285269 8.499 5.421 3.518 -1.4043 -0.8174 1.3554 42899TIP3 OH285270 0.812 3.128 1.135 0.4828 -0.5361 -0.4081 42899TIP3 H185271 0.823 3.214 1.094 1.1831 -0.2862 0.2804 42899TIP3 H285272 0.894 3.082 1.118 0.2374 -0.9582 -0.4902 42900TIP3 OH285273 10.094 3.262 1.956 0.3171 -0.1703 0.2806 42900TIP3 H185274 10.181 3.240 1.923 0.6955 1.8528 -0.1529 42900TIP3 H285275 10.109 3.331 2.020 -0.9383 -0.1182 0.5442 42901TIP3 OH285276 4.963 10.237 2.277 -0.0864 0.3177 -0.0881 42901TIP3 H185277 4.989 10.319 2.234 0.5192 -0.0279 -0.4038 42901TIP3 H285278 5.018 10.232 2.355 1.8070 -1.0492 -1.4278 42902TIP3 OH285279 5.766 3.532 10.824 0.6119 -0.3164 -0.4174 42902TIP3 H185280 5.731 3.568 10.906 0.3611 -3.7163 1.1460 42902TIP3 H285281 5.861 3.528 10.839 0.9125 1.4880 -1.4653 42903TIP3 OH285282 4.801 6.302 4.303 -0.7661 -0.1388 -0.4441 42903TIP3 H185283 4.719 6.320 4.258 0.3519 1.0986 -2.1467 42903TIP3 H285284 4.868 6.341 4.246 0.9097 -0.1799 1.3832 42904TIP3 OH285285 4.137 10.382 4.204 0.0513 -0.4786 0.8993 42904TIP3 H185286 4.197 10.378 4.279 0.4591 0.0403 0.6084 42904TIP3 H285287 4.194 10.393 4.128 -0.3788 -0.6864 0.5426 42905TIP3 OH285288 10.993 6.993 1.870 -0.3886 -0.3768 0.1416 42905TIP3 H185289 10.968 6.907 1.904 1.2464 -0.7471 0.5044 42905TIP3 H285290 11.067 7.020 1.924 -0.0808 0.7013 -0.7671 42906TIP3 OH285291 3.969 3.393 0.372 -0.4296 -0.6859 0.5767 42906TIP3 H185292 3.957 3.319 0.432 -4.4362 -0.9419 -0.2520 42906TIP3 H285293 3.936 3.468 0.420 -0.2846 -0.2215 -0.0384 42907TIP3 OH285294 0.760 2.035 2.813 -0.3156 0.5423 -0.0479 42907TIP3 H185295 0.709 1.979 2.754 0.9368 0.1324 -0.7867 42907TIP3 H285296 0.758 2.121 2.772 1.0085 0.1384 -1.0297 42908TIP3 OH285297 8.566 11.404 12.255 -0.1932 -0.2398 0.6632 42908TIP3 H185298 8.496 11.464 12.282 0.5536 0.6366 0.6860 42908TIP3 H285299 8.629 11.460 12.210 0.0307 -1.1858 -0.2406 42909TIP3 OH285300 0.863 10.738 3.989 0.1864 -0.1608 0.2927 42909TIP3 H185301 0.773 10.718 4.016 0.3083 -1.5230 -0.2473 42909TIP3 H285302 0.917 10.675 4.037 0.8324 0.4399 0.3684 42910TIP3 OH285303 4.158 7.878 3.252 -0.1370 0.4478 0.2899 42910TIP3 H185304 4.078 7.826 3.248 0.2244 -0.1727 0.9198 42910TIP3 H285305 4.224 7.819 3.289 0.2400 1.3913 1.1754 42911TIP3 OH285306 8.177 4.594 13.508 0.1257 -0.3940 0.0255 42911TIP3 H185307 8.216 4.558 13.588 2.7716 1.3322 -0.3503 42911TIP3 H285308 8.166 4.519 13.450 -1.5951 -1.6329 1.8297 42912TIP3 OH285309 4.301 3.328 4.537 -0.3390 0.0338 -0.5635 42912TIP3 H185310 4.215 3.342 4.578 -1.0370 1.8312 -2.4426 42912TIP3 H285311 4.288 3.357 4.446 2.5067 1.2518 -0.6620 42913TIP3 OH285312 1.690 6.942 1.226 -0.0221 -0.1278 0.3041 42913TIP3 H185313 1.666 6.863 1.178 0.6874 0.5901 -1.2888 42913TIP3 H285314 1.622 7.006 1.203 -0.1779 -0.0417 0.9880 42914TIP3 OH285315 9.764 10.907 12.219 -0.2713 -0.4071 0.7759 42914TIP3 H185316 9.670 10.919 12.203 -0.3063 0.4792 1.5841 42914TIP3 H285317 9.778 10.813 12.203 -1.1607 -0.4359 0.0392 42915TIP3 OH285318 10.685 8.314 3.588 -0.2638 -0.3105 0.6282 42915TIP3 H185319 10.706 8.362 3.668 0.9502 0.0707 0.0926 42915TIP3 H285320 10.667 8.224 3.618 -0.7896 0.0426 1.4230 42916TIP3 OH285321 9.075 7.654 4.069 -0.7361 0.2899 0.0635 42916TIP3 H185322 9.097 7.723 4.007 -1.4181 0.0352 -0.4845 42916TIP3 H285323 8.989 7.623 4.040 -0.7209 -0.3529 0.6804 42917TIP3 OH285324 9.322 0.140 12.571 -0.2082 0.6203 -0.4800 42917TIP3 H185325 9.392 0.186 12.525 0.3685 -0.2387 -0.4896 42917TIP3 H285326 9.279 0.087 12.503 -1.1023 1.3989 -0.5445 42918TIP3 OH285327 3.692 11.492 4.623 -0.1876 0.3522 0.0921 42918TIP3 H185328 3.692 11.587 4.620 -0.7967 0.3862 0.8565 42918TIP3 H285329 3.652 11.466 4.540 0.8173 0.7244 -0.5287 42919TIP3 OH285330 5.446 8.414 13.440 0.3270 -0.0883 -0.2402 42919TIP3 H185331 5.514 8.346 13.440 0.9974 0.5742 -0.7585 42919TIP3 H285332 5.485 8.488 13.486 0.1510 0.4743 -0.9676 42920TIP3 OH285333 0.880 6.088 11.510 0.4538 0.2913 0.2530 42920TIP3 H185334 0.944 6.017 11.513 1.4951 1.2157 0.5989 42920TIP3 H285335 0.875 6.112 11.417 0.9498 0.5126 0.2816 42921TIP3 OH285336 0.461 10.076 4.737 0.3617 -0.2921 0.2028 42921TIP3 H185337 0.422 9.993 4.765 -2.0121 1.0199 1.1125 42921TIP3 H285338 0.485 10.120 4.818 1.6081 -0.0675 -0.2735 42922TIP3 OH285339 9.356 11.380 2.143 0.3062 -0.0739 0.2681 42922TIP3 H185340 9.345 11.435 2.220 0.0343 0.0134 0.1675 42922TIP3 H285341 9.375 11.293 2.179 -0.7510 -0.2393 0.4580 42923TIP3 OH285342 10.139 1.906 1.980 0.3383 -0.3498 -0.5609 42923TIP3 H185343 10.052 1.877 1.953 0.6165 -0.5292 -1.2839 42923TIP3 H285344 10.159 1.980 1.923 0.6823 -0.3410 -0.4342 42924TIP3 OH285345 8.628 7.598 2.866 -0.8455 -0.5968 0.3548 42924TIP3 H185346 8.575 7.674 2.890 -2.4397 -1.6262 0.2929 42924TIP3 H285347 8.611 7.534 2.935 -1.1718 -1.6164 -0.6427 42925TIP3 OH285348 2.660 1.063 1.500 -0.1999 0.5205 0.2622 42925TIP3 H185349 2.743 1.021 1.523 -1.2454 -0.4974 2.4255 42925TIP3 H285350 2.613 0.997 1.448 -0.5901 0.1719 1.0434 42926TIP3 OH285351 9.743 1.928 0.725 0.5728 0.1078 -0.4362 42926TIP3 H185352 9.740 1.833 0.730 1.7144 0.0999 0.9433 42926TIP3 H285353 9.794 1.954 0.803 -0.8613 1.9176 -0.0397 42927TIP3 OH285354 10.634 9.092 13.511 0.1739 -0.2602 0.2670 42927TIP3 H185355 10.585 9.013 13.490 -0.5197 -0.3131 1.9354 42927TIP3 H285356 10.569 9.153 13.546 1.0560 0.1454 1.2993 42928TIP3 OH285357 2.326 8.555 2.831 -0.5882 -0.0735 0.6613 42928TIP3 H185358 2.243 8.510 2.849 -0.8755 0.8501 1.7728 42928TIP3 H285359 2.385 8.524 2.899 0.0572 -0.8835 -0.2501 42929TIP3 OH285360 6.344 6.592 0.274 -0.8670 0.1519 -0.2997 42929TIP3 H185361 6.391 6.511 0.295 -1.3917 -0.6477 -2.0651 42929TIP3 H285362 6.365 6.651 0.346 -1.3389 -1.8946 1.6402 42930TIP3 OH285363 4.056 10.598 3.652 0.0835 0.6952 0.2468 42930TIP3 H185364 3.990 10.654 3.610 0.2534 0.7021 -0.0118 42930TIP3 H285365 4.010 10.559 3.726 0.0094 1.3167 0.5349 42931TIP3 OH285366 2.006 7.777 1.921 0.3290 -0.3095 0.4435 42931TIP3 H185367 2.069 7.849 1.930 1.9395 -1.1472 -2.7983 42931TIP3 H285368 2.057 7.698 1.934 -0.4997 -0.9662 -0.1936 42932TIP3 OH285369 2.918 0.739 5.528 -0.0581 -0.4793 0.0095 42932TIP3 H185370 2.853 0.675 5.500 -2.1202 1.2368 0.5823 42932TIP3 H285371 2.972 0.692 5.592 -1.3638 -1.7082 0.2591 42933TIP3 OH285372 7.474 7.041 3.369 -0.5289 0.0761 -0.2042 42933TIP3 H185373 7.459 6.953 3.332 -0.7095 0.6956 -1.6916 42933TIP3 H285374 7.554 7.033 3.420 -1.4424 -1.3527 1.0949 42934TIP3 OH285375 11.392 5.271 0.540 0.0476 0.0096 -0.2975 42934TIP3 H185376 11.481 5.257 0.573 -0.2766 -1.7809 -0.0495 42934TIP3 H285377 11.394 5.358 0.500 1.7072 0.2994 0.3372 42935TIP3 OH285378 7.531 10.227 2.771 0.3378 0.3521 0.0584 42935TIP3 H185379 7.509 10.157 2.832 -0.5435 1.1529 0.6733 42935TIP3 H285380 7.447 10.257 2.736 0.7630 0.5298 -0.8585 42936TIP3 OH285381 2.138 0.240 12.190 0.4732 0.1030 0.3244 42936TIP3 H185382 2.050 0.218 12.220 0.4526 0.4391 0.5257 42936TIP3 H285383 2.160 0.319 12.240 0.4285 0.6891 -0.5689 42937TIP3 OH285384 6.844 7.307 0.142 -0.3323 0.6145 -0.1343 42937TIP3 H185385 6.873 7.383 0.192 -0.0541 -0.3088 1.1546 42937TIP3 H285386 6.851 7.334 0.050 1.8079 1.4239 0.2219 42938TIP3 OH285387 10.304 11.061 12.174 0.1543 1.0233 -0.1348 42938TIP3 H185388 10.399 11.061 12.188 -0.1396 -0.2827 2.7903 42938TIP3 H285389 10.278 11.152 12.186 0.8899 1.1402 0.6795 42939TIP3 OH285390 8.225 1.150 3.794 0.5058 0.0796 -0.5400 42939TIP3 H185391 8.182 1.147 3.880 -0.5995 -1.8464 -1.1000 42939TIP3 H285392 8.318 1.137 3.812 0.0469 -2.6033 0.2630 42940TIP3 OH285393 8.024 7.049 4.599 -0.1374 0.0669 -0.2432 42940TIP3 H185394 8.049 7.125 4.546 0.9298 0.0496 0.2125 42940TIP3 H285395 8.101 6.992 4.598 -1.0366 -1.1930 -0.8572 42941TIP3 OH285396 9.077 0.061 3.922 0.6080 0.0682 -0.9847 42941TIP3 H185397 9.166 0.075 3.891 1.5262 0.3821 1.5587 42941TIP3 H285398 9.035 0.146 3.913 0.0676 -0.3645 -3.3839 42942TIP3 OH285399 8.020 11.185 3.559 0.2664 0.2695 -0.0872 42942TIP3 H185400 8.011 11.092 3.538 3.7481 -0.4904 1.1724 42942TIP3 H285401 8.045 11.227 3.477 0.8157 -0.3043 -0.2172 42943TIP3 OH285402 8.519 3.920 8.797 -0.0284 -0.1323 0.2330 42943TIP3 H185403 8.609 3.943 8.819 0.0837 1.4779 -1.6557 42943TIP3 H285404 8.475 3.912 8.882 1.4054 1.2030 1.1519 42944TIP3 OH285405 3.708 1.105 12.140 0.1967 0.0553 0.1698 42944TIP3 H185406 3.787 1.051 12.143 0.1602 -0.1187 -1.3451 42944TIP3 H285407 3.738 1.190 12.108 -0.3316 -0.2897 -1.3335 42945TIP3 OH285408 4.934 9.028 3.706 -0.1326 -0.5995 -0.0829 42945TIP3 H185409 4.853 8.978 3.708 -1.7026 1.6711 -1.9892 42945TIP3 H285410 4.974 9.011 3.792 -0.8667 -4.4003 -0.2961 42946TIP3 OH285411 9.124 1.768 4.036 0.2681 -0.0803 0.4289 42946TIP3 H185412 9.194 1.823 4.003 2.2013 -1.6224 1.6889 42946TIP3 H285413 9.062 1.829 4.076 1.0055 1.3265 -0.4936 42947TIP3 OH285414 3.970 5.780 0.810 -0.2619 -0.1776 0.5706 42947TIP3 H185415 4.018 5.862 0.799 -1.1659 0.2760 -0.2094 42947TIP3 H285416 3.953 5.775 0.904 -2.7324 2.0934 0.3725 42948TIP3 OH285417 6.048 3.760 1.597 0.0209 0.0310 -0.1405 42948TIP3 H185418 6.104 3.686 1.617 -0.1110 0.1344 0.6585 42948TIP3 H285419 6.107 3.828 1.565 0.5318 0.5411 1.7828 42949TIP3 OH285420 8.977 8.571 0.977 0.1303 0.4212 0.1567 42949TIP3 H185421 8.933 8.651 1.004 1.0196 1.1509 -0.4739 42949TIP3 H285422 9.021 8.540 1.057 -1.1200 -0.0813 0.6807 42950TIP3 OH285423 0.933 0.101 1.514 0.7982 -0.2731 0.4360 42950TIP3 H185424 0.994 0.162 1.556 0.8507 -0.1750 0.2204 42950TIP3 H285425 0.945 0.019 1.561 0.5992 -0.0695 0.8473 42951TIP3 OH285426 3.047 3.095 4.436 0.0610 0.0523 -0.2199 42951TIP3 H185427 3.073 3.063 4.350 1.4767 -0.4791 0.3822 42951TIP3 H285428 3.129 3.122 4.477 -0.5780 0.1227 1.0394 42952TIP3 OH285429 5.287 6.988 3.450 -0.1284 0.4664 0.3657 42952TIP3 H185430 5.301 7.036 3.531 0.1849 -0.0737 0.6358 42952TIP3 H285431 5.257 6.901 3.477 -1.3604 0.7133 -0.1332 42953TIP3 OH285432 1.613 2.697 2.439 0.0954 -0.2169 0.4531 42953TIP3 H185433 1.625 2.751 2.361 0.0423 -0.4403 0.2874 42953TIP3 H285434 1.701 2.664 2.459 0.1413 -0.0069 0.6014 42954TIP3 OH285435 6.025 4.721 0.945 0.1274 -0.2706 0.1793 42954TIP3 H185436 6.040 4.721 0.851 -1.4970 -1.9181 -0.1221 42954TIP3 H285437 6.005 4.812 0.967 -1.1139 -0.1532 -1.3491 42955TIP3 OH285438 1.112 1.438 2.272 -0.5466 0.0250 -0.3476 42955TIP3 H185439 1.066 1.388 2.204 -0.3533 1.0478 -1.2636 42955TIP3 H285440 1.077 1.526 2.265 -0.2118 0.2513 0.6167 42956TIP3 OH285441 0.791 11.474 1.901 0.5508 -0.1375 -0.0742 42956TIP3 H185442 0.829 11.397 1.943 1.7326 0.0481 -0.7653 42956TIP3 H285443 0.847 11.491 1.825 -0.3827 0.7033 -0.6063 42957TIP3 OH285444 5.819 9.906 11.921 0.2252 0.4381 -0.1590 42957TIP3 H185445 5.829 9.916 12.015 0.3387 1.7166 -0.2965 42957TIP3 H285446 5.733 9.941 11.901 -0.2015 -0.7153 -0.4135 42958TIP3 OH285447 6.381 4.140 12.899 -0.9776 0.0132 -0.2217 42958TIP3 H185448 6.432 4.103 12.827 -2.6367 -2.0583 -0.4135 42958TIP3 H285449 6.401 4.084 12.974 -1.0123 0.7715 0.3715 42959TIP3 OH285450 10.875 0.371 3.849 -0.2138 -0.1450 0.1475 42959TIP3 H185451 10.921 0.305 3.900 0.9490 0.9423 0.5618 42959TIP3 H285452 10.911 0.365 3.761 0.8836 0.7972 0.5037 42960TIP3 OH285453 10.129 5.338 2.564 -0.0774 -0.5033 -0.7502 42960TIP3 H185454 10.137 5.330 2.659 -0.8506 0.4267 -0.5883 42960TIP3 H285455 10.144 5.431 2.547 -1.7045 -0.3257 -1.3395 42961TIP3 OH285456 10.234 10.683 2.780 -0.7121 -0.0954 -0.3549 42961TIP3 H185457 10.140 10.695 2.768 -0.8281 0.3862 0.8836 42961TIP3 H285458 10.273 10.721 2.702 -1.5984 -2.1125 -1.8673 42962TIP3 OH285459 7.367 5.651 4.248 0.3205 0.5129 0.2706 42962TIP3 H185460 7.361 5.565 4.289 -0.3997 -0.0486 -0.9774 42962TIP3 H285461 7.352 5.713 4.320 -0.4406 -0.4235 0.9371 42963TIP3 OH285462 0.270 10.556 1.013 0.1441 -0.6260 0.1839 42963TIP3 H185463 0.349 10.522 1.055 2.6097 2.3574 -1.6142 42963TIP3 H285464 0.220 10.597 1.083 1.1211 -0.9422 1.0744 42964TIP3 OH285465 7.881 10.434 1.010 -0.1311 0.4751 -0.1077 42964TIP3 H185466 7.944 10.503 0.993 -1.0578 2.0475 2.3356 42964TIP3 H285467 7.928 10.372 1.066 0.2089 -0.0691 -0.9798 42965TIP3 OH285468 8.124 0.566 4.662 0.1211 -0.2143 0.5024 42965TIP3 H185469 8.054 0.513 4.623 -0.3692 -0.9490 2.2657 42965TIP3 H285470 8.092 0.656 4.654 -0.0597 -0.3546 -0.5472 42966TIP3 OH285471 4.525 1.354 4.922 -0.5622 0.0594 0.4900 42966TIP3 H185472 4.585 1.419 4.885 -0.3168 -0.2986 0.2583 42966TIP3 H285473 4.457 1.407 4.965 -0.2575 0.4685 0.4802 42967TIP3 OH285474 9.304 1.156 2.973 0.3231 -0.1984 -0.0763 42967TIP3 H185475 9.255 1.075 2.984 -1.6553 0.9862 0.4944 42967TIP3 H285476 9.292 1.202 3.057 1.3770 0.6851 -0.3895 42968TIP3 OH285477 10.653 6.328 3.694 -0.5256 0.3366 0.0940 42968TIP3 H185478 10.610 6.321 3.779 0.4739 -1.5903 0.5052 42968TIP3 H285479 10.582 6.345 3.633 -1.6300 -0.7306 1.0122 42969TIP3 OH285480 9.678 3.980 10.786 0.0628 -0.0457 0.1435 42969TIP3 H185481 9.690 4.020 10.872 0.8530 -0.1786 0.1070 42969TIP3 H285482 9.664 4.054 10.727 -3.9982 -0.0589 0.8402 42970TIP3 OH285483 5.543 1.293 0.181 -0.5612 -0.0764 0.2321 42970TIP3 H185484 5.486 1.344 0.237 -0.8842 1.3261 -1.2892 42970TIP3 H285485 5.628 1.339 0.185 -0.9662 0.9311 -1.4735 42971TIP3 OH285486 3.131 5.164 5.042 -0.7079 -0.1927 0.0599 42971TIP3 H185487 3.176 5.133 4.963 -0.0620 0.5898 0.1097 42971TIP3 H285488 3.058 5.104 5.053 -0.9524 -0.1735 -1.2837 42972TIP3 OH285489 6.223 0.021 2.664 -0.3372 0.6386 0.1329 42972TIP3 H185490 6.268 0.030 2.748 0.0222 -1.6686 0.2599 42972TIP3 H285491 6.131 0.013 2.687 -0.0511 -2.7229 0.6924 42973TIP3 OH285492 1.785 11.505 0.791 -0.2695 -0.0670 -0.0638 42973TIP3 H185493 1.852 11.569 0.817 -0.9591 0.4508 0.4572 42973TIP3 H285494 1.822 11.463 0.713 -0.3721 1.8945 -1.2205 42974TIP3 OH285495 8.978 2.880 0.268 -0.1095 0.4659 0.6440 42974TIP3 H185496 8.933 2.915 0.345 -2.2470 -0.9847 0.1498 42974TIP3 H285497 8.915 2.818 0.230 2.7593 -2.6850 0.5903 42975TIP3 OH285498 2.680 11.292 4.014 0.3821 -0.0019 0.0660 42975TIP3 H185499 2.671 11.387 4.021 5.0246 0.5658 1.1184 42975TIP3 H285500 2.682 11.261 4.105 -1.4285 -1.2537 -0.2587 42976TIP3 OH285501 1.241 10.925 2.709 0.4538 -0.2427 -0.0672 42976TIP3 H185502 1.312 10.861 2.702 -0.9366 -1.9288 0.4140 42976TIP3 H285503 1.183 10.888 2.775 -1.3878 0.5494 -1.1706 42977TIP3 OH285504 8.120 3.043 3.819 -0.1152 0.5947 -0.0608 42977TIP3 H185505 8.051 3.066 3.882 1.4542 1.1414 1.5380 42977TIP3 H285506 8.201 3.053 3.868 1.1576 0.4671 -2.0354 42978TIP3 OH285507 3.739 6.456 4.049 -0.7864 -0.2989 0.1648 42978TIP3 H185508 3.731 6.360 4.052 0.9696 -0.5525 -1.4288 42978TIP3 H285509 3.819 6.475 4.097 0.2290 0.0940 -1.5964 42979TIP3 OH285510 0.210 0.664 2.509 -0.6015 0.0725 -0.0526 42979TIP3 H185511 0.283 0.604 2.525 1.0140 2.0378 0.2668 42979TIP3 H285512 0.138 0.627 2.560 1.0206 -0.3555 2.0928 42980TIP3 OH285513 3.551 3.513 3.735 -0.1947 0.0979 0.3556 42980TIP3 H185514 3.618 3.461 3.692 -0.5401 0.3819 -0.5365 42980TIP3 H285515 3.550 3.481 3.826 -0.7592 -1.8144 -0.2711 42981TIP3 OH285516 9.366 7.114 1.050 -0.3855 0.2469 -0.7054 42981TIP3 H185517 9.279 7.112 1.090 -0.2811 -0.1849 -0.4835 42981TIP3 H285518 9.417 7.171 1.107 -0.3100 -0.1501 -0.3637 42982TIP3 OH285519 10.798 1.268 2.210 -0.1650 0.0578 -0.4172 42982TIP3 H185520 10.847 1.302 2.135 0.2681 1.5093 0.4742 42982TIP3 H285521 10.866 1.237 2.270 -0.4573 -0.1668 -0.2037 42983TIP3 OH285522 6.491 2.493 4.764 -0.6589 -0.2670 -0.3400 42983TIP3 H185523 6.573 2.543 4.764 -0.6655 -0.2429 -1.1021 42983TIP3 H285524 6.504 2.428 4.833 0.2815 -0.7061 -0.9073 42984TIP3 OH285525 11.057 4.363 3.343 -0.0267 -0.2360 0.3692 42984TIP3 H185526 10.998 4.309 3.291 -0.1163 0.7339 -0.5711 42984TIP3 H285527 11.112 4.408 3.279 0.4144 0.3689 1.1471 42985TIP3 OH285528 2.672 8.104 11.789 0.0238 0.1563 -0.0241 42985TIP3 H185529 2.598 8.090 11.730 1.2101 -1.4398 -1.2135 42985TIP3 H285530 2.645 8.062 11.871 -0.7055 0.3155 -0.1747 42986TIP3 OH285531 7.274 1.623 12.618 -0.7416 0.3333 0.0922 42986TIP3 H185532 7.292 1.717 12.624 -0.7042 0.2725 1.0943 42986TIP3 H285533 7.198 1.617 12.560 -1.3104 1.0615 0.7412 42987TIP3 OH285534 4.810 10.668 3.720 -0.2364 0.3834 0.2903 42987TIP3 H185535 4.878 10.733 3.702 -0.9774 1.0168 -0.2905 42987TIP3 H285536 4.738 10.692 3.661 -0.9489 -0.2963 0.8688 42988TIP3 OH285537 2.601 9.765 2.233 -0.1461 0.3325 0.3252 42988TIP3 H185538 2.584 9.808 2.317 0.2538 1.0951 0.0223 42988TIP3 H285539 2.672 9.704 2.251 -0.1893 0.3572 0.5811 42989TIP3 OH285540 2.339 7.290 4.011 0.3024 0.0623 0.4564 42989TIP3 H185541 2.282 7.315 3.939 -0.2739 -0.7415 0.6353 42989TIP3 H285542 2.281 7.253 4.077 0.6692 1.7105 1.7997 42990TIP3 OH285543 6.744 3.726 3.337 -0.1515 0.5053 0.2233 42990TIP3 H185544 6.667 3.711 3.282 1.4784 0.7321 -2.2845 42990TIP3 H285545 6.754 3.821 3.339 -0.7919 0.5675 1.8762 42991TIP3 OH285546 0.724 8.792 3.099 -0.0109 0.3792 0.3978 42991TIP3 H185547 0.722 8.870 3.155 0.4578 0.1250 0.7738 42991TIP3 H285548 0.655 8.807 3.035 1.2085 1.9476 -0.6476 42992TIP3 OH285549 5.815 8.526 13.513 0.0930 0.2170 0.0253 42992TIP3 H185550 5.739 8.570 13.550 0.1300 -0.7718 1.3671 42992TIP3 H285551 5.883 8.593 13.512 -0.4293 0.7556 0.0336 42993TIP3 OH285552 0.495 10.154 4.377 0.2571 -0.0340 -0.4702 42993TIP3 H185553 0.517 10.239 4.414 2.8370 -0.4627 -0.7848 42993TIP3 H285554 0.500 10.167 4.282 1.6081 -0.6992 -0.5143 42994TIP3 OH285555 2.474 0.014 1.620 0.2570 0.2923 0.1508 42994TIP3 H185556 2.539 -0.047 1.655 -0.0625 0.0270 0.2909 42994TIP3 H285557 2.512 0.100 1.634 0.7954 0.1190 -0.2208 42995TIP3 OH285558 8.439 10.581 0.863 0.4222 0.1494 0.6123 42995TIP3 H185559 8.447 10.500 0.812 -1.2608 0.6595 -0.5781 42995TIP3 H285560 8.526 10.619 0.861 1.1802 -1.4726 0.9518 42996TIP3 OH285561 6.304 3.520 1.368 0.0680 -0.0651 -0.0653 42996TIP3 H185562 6.302 3.482 1.280 0.8205 -1.5257 0.5133 42996TIP3 H285563 6.232 3.478 1.415 -0.7588 1.2036 -0.1372 42997TIP3 OH285564 10.898 6.843 3.711 -0.3298 0.0452 0.3463 42997TIP3 H185565 10.831 6.866 3.647 -0.1726 -2.1369 -0.6857 42997TIP3 H285566 10.905 6.920 3.767 -3.0039 0.6921 -0.0866 42998TIP3 OH285567 0.907 6.680 2.157 -0.4150 0.5518 0.2939 42998TIP3 H185568 0.969 6.608 2.167 -0.6328 0.1941 -0.8239 42998TIP3 H285569 0.930 6.720 2.073 -1.4021 0.6980 0.0850 42999TIP3 OH285570 5.264 0.692 13.367 -0.4988 -0.0922 0.1115 42999TIP3 H185571 5.272 0.785 13.391 1.8039 0.0876 -1.0752 42999TIP3 H285572 5.269 0.692 13.272 0.7151 -1.5090 0.1446 43000TIP3 OH285573 10.123 10.330 3.531 0.2845 0.3325 0.1097 43000TIP3 H185574 10.082 10.278 3.461 2.5723 2.0226 -2.7200 43000TIP3 H285575 10.098 10.421 3.511 1.2995 0.9027 1.2980 43001TIP3 OH285576 7.274 9.348 3.781 -0.0762 0.0341 0.0318 43001TIP3 H185577 7.307 9.420 3.834 1.6942 0.1537 -1.1504 43001TIP3 H285578 7.222 9.390 3.712 2.0749 0.3613 -1.4676 43002TIP3 OH285579 5.336 2.767 2.183 -0.3810 0.3085 -0.3318 43002TIP3 H185580 5.269 2.716 2.137 -0.2335 -0.7204 0.5533 43002TIP3 H285581 5.419 2.736 2.146 -0.3268 0.4501 -0.3287 43003TIP3 OH285582 8.772 7.118 0.452 0.1056 -0.3644 0.6995 43003TIP3 H185583 8.818 7.196 0.422 -1.1326 0.6331 1.2493 43003TIP3 H285584 8.695 7.153 0.499 -1.5642 -1.9082 -0.7305 43004TIP3 OH285585 8.721 9.977 3.285 0.8902 0.3262 0.0211 43004TIP3 H185586 8.791 9.981 3.350 -0.1561 0.1869 1.1903 43004TIP3 H285587 8.657 10.042 3.314 1.7006 2.4152 -2.5256 43005TIP3 OH285588 7.058 0.101 4.172 0.0004 0.3397 -0.4424 43005TIP3 H185589 7.126 0.077 4.109 -0.1486 -2.5339 0.3722 43005TIP3 H285590 7.032 0.018 4.212 -2.7888 1.5693 0.5128 43006TIP3 OH285591 7.340 8.704 3.463 0.3281 0.4053 -0.1010 43006TIP3 H185592 7.304 8.744 3.384 -0.8958 1.5781 1.0070 43006TIP3 H285593 7.420 8.660 3.434 -0.0985 0.8062 -1.9744 43007TIP3 OH285594 2.238 2.574 1.417 -0.0282 -0.5662 -0.0635 43007TIP3 H185595 2.242 2.484 1.452 -0.2401 -0.4860 0.1703 43007TIP3 H285596 2.245 2.563 1.322 -0.9527 -0.8953 -0.0997 43008TIP3 OH285597 8.714 6.421 0.274 0.0909 0.0573 -0.1951 43008TIP3 H185598 8.729 6.332 0.306 1.4130 0.2126 -0.3038 43008TIP3 H285599 8.707 6.412 0.179 2.1782 0.2413 -0.4224 43009TIP3 OH285600 7.356 2.435 4.733 0.0715 0.3995 -0.0461 43009TIP3 H185601 7.353 2.405 4.823 1.4134 -0.9242 -0.4077 43009TIP3 H285602 7.266 2.424 4.701 -0.9611 2.8817 1.6727 43010TIP3 OH285603 2.974 1.191 2.994 0.6847 0.7185 0.1651 43010TIP3 H185604 2.922 1.259 3.035 0.3455 -0.1197 1.1716 43010TIP3 H285605 2.912 1.143 2.939 1.3328 2.4741 -2.2790 43011TIP3 OH285606 1.942 7.781 2.329 -0.1082 0.1291 -0.4912 43011TIP3 H185607 1.991 7.783 2.247 -2.1390 1.0364 -1.7791 43011TIP3 H285608 1.863 7.832 2.311 0.2948 2.1680 2.6928 43012TIP3 OH285609 10.144 3.692 10.751 -0.2642 0.0705 0.1799 43012TIP3 H185610 10.229 3.665 10.715 0.3123 -0.1081 1.6314 43012TIP3 H285611 10.115 3.617 10.802 -0.0688 1.0466 1.7881 43013TIP3 OH285612 4.641 8.463 12.488 0.0163 -0.3849 0.5976 43013TIP3 H185613 4.629 8.552 12.456 0.2106 -0.6061 -0.1148 43013TIP3 H285614 4.589 8.458 12.568 -2.2080 -0.4393 -0.7879 43014TIP3 OH285615 0.951 10.841 2.177 -0.3380 0.1955 -0.6712 43014TIP3 H185616 0.887 10.894 2.224 0.8171 -0.4198 1.7388 43014TIP3 H285617 0.949 10.756 2.220 0.7664 -0.4361 -1.7865 43015TIP3 OH285618 4.794 11.382 1.455 0.2599 -0.4083 -0.1778 43015TIP3 H185619 4.842 11.465 1.464 2.0640 -1.3212 -0.9126 43015TIP3 H285620 4.835 11.324 1.519 2.7855 -2.3138 -3.2146 43016TIP3 OH285621 2.262 3.022 0.694 0.2665 -1.2011 0.6296 43016TIP3 H185622 2.319 2.974 0.755 -0.0521 -1.1461 0.9769 43016TIP3 H285623 2.202 3.070 0.751 1.5584 0.8981 0.3610 43017TIP3 OH285624 9.901 2.273 0.852 -0.4138 0.6515 -0.0627 43017TIP3 H185625 9.982 2.275 0.801 -0.2033 -0.8560 0.1696 43017TIP3 H285626 9.882 2.180 0.864 -1.1242 0.9570 1.5400 43018TIP3 OH285627 5.872 8.468 10.547 0.6845 -0.2681 0.3775 43018TIP3 H185628 5.961 8.471 10.512 0.7651 -1.1925 0.4801 43018TIP3 H285629 5.882 8.429 10.634 0.4071 1.4156 1.2043 43019TIP3 OH285630 9.839 6.282 13.215 0.2014 0.1704 0.1760 43019TIP3 H185631 9.755 6.265 13.258 0.2209 -0.5781 -0.0638 43019TIP3 H285632 9.814 6.317 13.129 0.1627 1.6588 0.7691 43020TIP3 OH285633 8.130 10.720 0.564 -0.0744 -0.3309 -0.2538 43020TIP3 H185634 8.225 10.733 0.567 -0.2652 1.0443 1.5878 43020TIP3 H285635 8.093 10.808 0.570 -1.4928 -0.7824 -1.7561 43021TIP3 OH285636 2.430 2.734 3.204 0.3884 0.0807 0.1852 43021TIP3 H185637 2.471 2.709 3.121 -2.4343 -1.8804 -0.7644 43021TIP3 H285638 2.358 2.792 3.178 -0.4950 -0.5168 1.2513 43022TIP3 OH285639 4.414 6.995 10.461 0.0372 0.0002 -0.0477 43022TIP3 H185640 4.396 6.980 10.368 1.6915 0.0040 -0.4167 43022TIP3 H285641 4.492 6.942 10.478 -2.2026 -2.8385 2.2946 43023TIP3 OH285642 10.605 6.868 1.434 0.4938 0.3441 -0.8664 43023TIP3 H185643 10.654 6.814 1.371 2.5037 1.9852 -0.8198 43023TIP3 H285644 10.614 6.957 1.400 -2.3449 0.7860 -0.6925 43024TIP3 OH285645 6.506 11.226 5.468 -0.6608 -0.4776 -0.3037 43024TIP3 H185646 6.462 11.146 5.438 1.9312 -2.3414 0.4972 43024TIP3 H285647 6.598 11.201 5.476 0.0766 2.3020 1.1003 43025TIP3 OH285648 8.128 0.192 12.182 0.5571 -0.4397 0.2092 43025TIP3 H185649 8.214 0.235 12.179 -0.2294 1.1522 -1.2507 43025TIP3 H285650 8.146 0.102 12.153 1.6676 0.0241 -0.6634 43026TIP3 OH285651 6.859 9.552 11.941 -0.2104 -0.2023 -0.1362 43026TIP3 H185652 6.949 9.544 11.910 -0.0337 0.1022 0.2842 43026TIP3 H285653 6.805 9.534 11.864 0.2138 0.2836 -0.5578 43027TIP3 OH285654 2.879 6.880 1.694 0.3421 -0.5356 0.0342 43027TIP3 H185655 2.850 6.859 1.783 -0.2726 1.5864 0.3885 43027TIP3 H285656 2.932 6.959 1.704 1.0638 -0.8074 -1.3897 43028TIP3 OH285657 10.455 6.950 3.701 0.3903 -0.6570 -0.0792 43028TIP3 H185658 10.429 6.885 3.636 -4.6374 1.6083 -0.7909 43028TIP3 H285659 10.408 6.924 3.780 0.0863 0.8629 0.2655 43029TIP3 OH285660 1.869 11.370 10.974 -0.0089 0.3674 -0.6232 43029TIP3 H185661 1.924 11.422 10.914 1.2094 -1.4784 -1.1917 43029TIP3 H285662 1.788 11.356 10.926 -0.4173 1.7992 -0.4099 43030TIP3 OH285663 9.390 8.412 2.864 0.5447 -0.1401 -0.3945 43030TIP3 H185664 9.464 8.405 2.923 0.7137 -1.2789 -0.7210 43030TIP3 H285665 9.346 8.493 2.890 1.3956 0.0899 0.3706 43031TIP3 OH285666 2.210 10.333 9.416 0.6081 -0.0903 0.0361 43031TIP3 H185667 2.238 10.322 9.325 3.1655 0.3900 0.6822 43031TIP3 H285668 2.211 10.244 9.453 -1.0907 -0.3788 -0.5149 43032TIP3 OH285669 9.173 11.109 4.027 -0.3977 0.3342 -0.1768 43032TIP3 H185670 9.159 11.190 3.978 -1.2863 0.3570 0.0892 43032TIP3 H285671 9.123 11.121 4.108 0.2039 -0.1175 0.2720 43033TIP3 OH285672 4.791 2.848 0.789 -0.0294 -0.2766 0.2303 43033TIP3 H185673 4.764 2.921 0.845 1.1642 0.1136 0.3250 43033TIP3 H285674 4.817 2.890 0.707 -1.7471 -0.8441 -0.6503 43034TIP3 OH285675 11.372 5.879 2.366 0.0863 0.3016 0.1238 43034TIP3 H185676 11.401 5.891 2.456 2.6251 -1.5684 -0.3496 43034TIP3 H285677 11.289 5.831 2.374 -0.1627 0.8955 1.4293 43035TIP3 OH285678 5.293 10.056 5.017 -0.1935 -0.2797 0.4360 43035TIP3 H185679 5.292 10.074 4.923 0.6059 -1.1997 0.2362 43035TIP3 H285680 5.254 9.969 5.026 1.8112 -1.2097 0.6851 43036TIP3 OH285681 2.671 6.977 1.162 -0.1924 -0.5429 -0.4204 43036TIP3 H185682 2.700 7.063 1.191 -0.6952 -0.1998 -0.8885 43036TIP3 H285683 2.592 6.996 1.110 -0.8693 -1.3713 0.2776 43037TIP3 OH285684 5.848 1.850 10.647 0.0007 0.0934 0.1461 43037TIP3 H185685 5.813 1.763 10.666 1.4658 -0.0725 2.4272 43037TIP3 H285686 5.934 1.851 10.689 0.8733 1.9751 -1.5554 43038TIP3 OH285687 8.717 2.874 0.756 0.1503 0.1857 0.6455 43038TIP3 H185688 8.740 2.785 0.783 1.9005 0.4058 -0.0584 43038TIP3 H285689 8.651 2.862 0.688 -0.4449 -0.5092 1.3117 43039TIP3 OH285690 4.500 6.818 3.910 -0.2717 0.0212 -0.2135 43039TIP3 H185691 4.520 6.904 3.947 1.1635 -0.7079 0.7962 43039TIP3 H285692 4.433 6.836 3.844 0.9218 2.1075 -0.9628 43040TIP3 OH285693 4.532 10.590 1.046 -0.5002 -0.4042 0.0773 43040TIP3 H185694 4.445 10.614 1.077 -0.8838 -0.0915 -1.1890 43040TIP3 H285695 4.536 10.624 0.957 1.7480 1.5800 0.8276 43041TIP3 OH285696 9.314 1.169 3.341 -0.1081 0.8725 -0.0849 43041TIP3 H185697 9.247 1.101 3.337 0.3126 0.4736 -0.4733 43041TIP3 H285698 9.277 1.236 3.399 -1.3735 1.2585 -1.2999 43042TIP3 OH285699 2.796 8.573 2.506 -0.3201 0.5331 -0.2336 43042TIP3 H185700 2.844 8.553 2.426 1.3356 -0.0886 0.8467 43042TIP3 H285701 2.801 8.669 2.513 -0.6993 0.6135 -0.9856 43043TIP3 OH285702 1.536 1.901 10.769 0.2033 0.1339 0.7084 43043TIP3 H185703 1.605 1.919 10.705 2.0229 -2.5822 1.6905 43043TIP3 H285704 1.546 1.969 10.835 1.8901 -0.1206 0.7541 43044TIP3 OH285705 9.308 9.156 3.979 0.0949 -0.0700 -0.2768 43044TIP3 H185706 9.386 9.103 3.994 -0.6628 -1.7356 -1.8087 43044TIP3 H285707 9.341 9.241 3.950 1.3548 -0.8033 -1.0711 43045TIP3 OH285708 8.592 7.546 1.032 -0.4127 -0.0354 0.0894 43045TIP3 H185709 8.608 7.610 1.102 0.0396 -0.6462 0.5559 43045TIP3 H285710 8.498 7.554 1.013 -0.5419 0.1395 0.7661 43046TIP3 OH285711 9.464 1.125 0.671 0.2643 -0.0178 -0.1641 43046TIP3 H185712 9.472 1.084 0.757 -1.6659 -3.1090 -1.2637 43046TIP3 H285713 9.518 1.070 0.614 1.6301 2.0598 -0.9812 43047TIP3 OH285714 4.396 0.304 0.280 0.5118 0.5854 0.5125 43047TIP3 H185715 4.465 0.239 0.294 -0.0790 -0.0876 0.3738 43047TIP3 H285716 4.336 0.291 0.353 -0.9687 -0.8444 -0.8549 43048TIP3 OH285717 2.150 1.065 0.746 0.1229 0.7563 -0.0073 43048TIP3 H185718 2.196 1.084 0.664 1.5086 -1.1278 0.2543 43048TIP3 H285719 2.059 1.054 0.721 0.1942 2.1038 -0.9584 43049TIP3 OH285720 4.105 1.869 1.866 -0.5237 0.0731 0.1278 43049TIP3 H185721 4.075 1.930 1.799 -2.6755 1.0751 1.8902 43049TIP3 H285722 4.058 1.788 1.846 -0.8938 0.2646 0.2054 43050TIP3 OH285723 9.142 7.768 1.854 -0.3037 -0.8716 -0.1695 43050TIP3 H185724 9.086 7.698 1.887 -0.1705 -1.4525 -1.1461 43050TIP3 H285725 9.197 7.726 1.788 1.1863 -0.2749 0.6520 43051TIP3 OH285726 8.800 11.354 2.950 -0.6582 -0.7519 1.3078 43051TIP3 H185727 8.757 11.423 3.001 -0.5393 0.9466 -0.7473 43051TIP3 H285728 8.890 11.386 2.939 -1.0345 -0.3440 -1.0807 43052TIP3 OH285729 9.502 5.683 1.168 0.3680 0.1992 0.8903 43052TIP3 H185730 9.457 5.678 1.252 0.8710 -0.6913 1.1138 43052TIP3 H285731 9.432 5.685 1.102 -0.0265 -2.3689 1.1597 43053TIP3 OH285732 10.676 2.833 3.752 0.4521 -0.1550 -0.3137 43053TIP3 H185733 10.681 2.763 3.818 1.5961 0.0831 -0.1243 43053TIP3 H285734 10.711 2.910 3.796 0.9982 0.0706 -1.1226 43054TIP3 OH285735 10.004 0.639 3.546 -0.2741 0.2115 0.1567 43054TIP3 H185736 9.923 0.613 3.503 -0.3860 -0.7866 0.9131 43054TIP3 H285737 9.976 0.693 3.620 -0.2004 0.4245 0.0308 43055TIP3 OH285738 10.100 1.454 1.351 -0.3109 0.4982 -0.5770 43055TIP3 H185739 10.050 1.497 1.421 1.0091 1.4367 -0.1482 43055TIP3 H285740 10.140 1.527 1.303 2.6760 -0.1363 0.6718 43056TIP3 OH285741 8.398 0.962 0.354 0.1144 0.1601 0.0350 43056TIP3 H185742 8.465 0.906 0.314 0.8431 -0.9539 2.5775 43056TIP3 H285743 8.324 0.903 0.369 -0.0996 0.5177 0.4017 43057TIP3 OH285744 7.044 8.779 12.154 -0.0289 0.0728 -0.2939 43057TIP3 H185745 7.121 8.815 12.110 1.2960 -0.0102 1.7928 43057TIP3 H285746 7.060 8.685 12.159 -0.3280 0.0347 0.0388 43058TIP3 OH285747 6.881 6.078 0.435 -0.3166 1.0344 0.5754 43058TIP3 H185748 6.829 6.157 0.415 0.2958 1.5588 1.0243 43058TIP3 H285749 6.971 6.103 0.413 -0.2408 0.1320 -0.1922 43059TIP3 OH285750 3.941 9.477 3.848 0.1490 0.5585 0.2956 43059TIP3 H185751 3.905 9.551 3.800 1.6606 0.7615 -0.5918 43059TIP3 H285752 3.947 9.407 3.783 -3.9061 -1.4033 1.7136 43060TIP3 OH285753 1.026 5.010 1.733 0.4080 0.5099 -0.7512 43060TIP3 H185754 1.064 5.097 1.749 -1.8999 1.3411 0.9218 43060TIP3 H285755 0.981 5.019 1.649 1.6390 0.3246 -1.4597 43061TIP3 OH285756 8.857 2.037 12.179 0.1473 0.2437 0.0582 43061TIP3 H185757 8.895 2.124 12.172 0.9422 0.0253 1.2543 43061TIP3 H285758 8.771 2.051 12.220 -0.8816 0.6809 -2.1249 43062TIP3 OH285759 11.248 1.922 2.802 -0.6419 -0.1427 0.0070 43062TIP3 H185760 11.337 1.956 2.804 -0.7874 0.2367 0.2286 43062TIP3 H285761 11.248 1.851 2.867 -1.4673 2.3592 3.0088 43063TIP3 OH285762 3.410 5.443 2.633 0.0555 -0.6296 -0.4895 43063TIP3 H185763 3.418 5.349 2.615 -0.7630 -0.2695 -3.1091 43063TIP3 H285764 3.500 5.475 2.635 0.3111 -1.3353 -0.3461 43064TIP3 OH285765 9.691 9.789 0.277 -0.2496 -0.5309 -0.0224 43064TIP3 H185766 9.677 9.790 0.183 -1.5080 0.6174 0.1357 43064TIP3 H285767 9.638 9.862 0.310 0.6686 -0.5019 1.5034 43065TIP3 OH285768 0.310 2.691 2.653 -0.6407 0.3917 -0.0787 43065TIP3 H185769 0.404 2.705 2.647 -0.5161 -0.3716 -0.0445 43065TIP3 H285770 0.300 2.596 2.653 -1.4037 0.4643 0.0508 43066TIP3 OH285771 1.104 9.772 1.535 -0.5906 0.2977 0.2815 43066TIP3 H185772 1.150 9.702 1.581 -1.5643 1.6100 3.4570 43066TIP3 H285773 1.170 9.841 1.525 -0.5180 0.2110 0.1579 43067TIP3 OH285774 6.107 4.410 12.437 0.3527 0.1398 -0.4981 43067TIP3 H185775 6.099 4.326 12.392 -0.9136 -0.2678 0.4222 43067TIP3 H285776 6.039 4.408 12.505 0.7688 1.6143 0.0159 43068TIP3 OH285777 0.788 9.993 4.032 -0.4534 0.5153 0.8487 43068TIP3 H185778 0.815 9.959 3.947 0.0158 0.8907 0.8458 43068TIP3 H285779 0.848 9.953 4.095 -0.8860 0.1304 1.0231 43069TIP3 OH285780 7.009 0.864 3.227 0.0021 -0.7085 0.4993 43069TIP3 H185781 7.103 0.846 3.229 0.4069 1.0003 -0.6049 43069TIP3 H285782 6.992 0.914 3.307 -0.5751 -3.3204 2.1253 43070TIP3 OH285783 10.697 11.616 10.960 -0.3996 -0.2014 -0.2922 43070TIP3 H185784 10.781 11.579 10.988 0.1777 1.9933 1.1004 43070TIP3 H285785 10.632 11.573 11.015 0.0873 -0.1740 0.3056 43071TIP3 OH285786 4.034 10.766 3.974 0.2089 0.4201 -0.5211 43071TIP3 H185787 3.943 10.796 3.968 0.2262 0.4106 -0.8076 43071TIP3 H285788 4.057 10.740 3.885 0.2943 -0.1552 -0.3372 43072TIP3 OH285789 11.106 11.369 0.248 0.0680 0.3851 0.2167 43072TIP3 H185790 11.085 11.376 0.155 -0.1316 0.6406 0.2785 43072TIP3 H285791 11.034 11.318 0.285 0.7896 -0.8168 0.0176 43073TIP3 OH285792 0.807 0.734 4.762 0.2686 -0.2791 -0.3770 43073TIP3 H185793 0.799 0.810 4.703 1.5566 0.4580 0.3524 43073TIP3 H285794 0.888 0.750 4.811 -0.8978 -0.7138 1.8122 43074TIP3 OH285795 2.855 8.013 12.574 0.4724 0.1082 -0.4143 43074TIP3 H185796 2.826 8.041 12.661 -2.5876 -1.0953 -0.9155 43074TIP3 H285797 2.904 7.932 12.590 -1.4447 -0.9891 0.1429 43075TIP3 OH285798 6.261 4.274 2.700 0.1666 -0.2624 0.3189 43075TIP3 H185799 6.216 4.322 2.770 2.7229 -0.0013 1.9083 43075TIP3 H285800 6.255 4.182 2.727 0.8134 -0.1978 0.7048 43076TIP3 OH285801 10.034 10.178 3.334 0.6070 -0.2280 -0.5098 43076TIP3 H185802 9.956 10.146 3.289 0.6952 -0.1505 -0.7183 43076TIP3 H285803 10.085 10.222 3.266 0.0587 1.1655 -0.0541 43077TIP3 OH285804 11.360 10.219 2.665 0.8950 0.7314 -0.2476 43077TIP3 H185805 11.363 10.315 2.666 2.3759 0.7044 0.2649 43077TIP3 H285806 11.353 10.194 2.757 0.5529 0.3396 -0.3758 43078TIP3 OH285807 5.080 5.545 3.203 0.1556 0.1842 -0.1225 43078TIP3 H185808 5.116 5.567 3.117 1.3779 0.4163 0.4267 43078TIP3 H285809 5.100 5.621 3.257 1.5198 -0.8734 0.9629 43079TIP3 OH285810 8.494 1.138 3.881 0.2684 0.6792 0.3442 43079TIP3 H185811 8.496 1.135 3.976 -1.1460 -0.3829 0.3672 43079TIP3 H285812 8.584 1.119 3.855 0.9511 2.1814 1.4553 43080TIP3 OH285813 8.886 8.567 12.327 0.0133 -0.0841 -0.3598 43080TIP3 H185814 8.943 8.525 12.392 0.7731 -0.4342 -1.2284 43080TIP3 H285815 8.810 8.510 12.322 0.7245 -1.0129 -1.0164 43081TIP3 OH285816 5.144 8.791 3.514 -0.2262 -0.1989 -0.7820 43081TIP3 H185817 5.120 8.882 3.496 -0.9441 -0.4520 -1.1641 43081TIP3 H285818 5.156 8.752 3.427 -1.3326 -0.8275 -0.6653 43082TIP3 OH285819 2.156 10.975 2.608 -0.7859 0.3296 0.3031 43082TIP3 H185820 2.229 11.033 2.626 0.7399 -1.1267 -0.8917 43082TIP3 H285821 2.180 10.892 2.650 -1.1682 -0.5204 -1.0797 43083TIP3 OH285822 8.122 11.257 1.981 0.6850 0.0194 0.9292 43083TIP3 H185823 8.136 11.162 1.982 1.6717 0.1251 -0.3322 43083TIP3 H285824 8.032 11.268 2.011 -1.1646 -1.6881 -3.2262 43084TIP3 OH285825 2.614 2.369 0.570 -0.4147 0.2922 -0.0431 43084TIP3 H185826 2.695 2.346 0.615 -0.6217 1.1586 0.8073 43084TIP3 H285827 2.610 2.465 0.574 -0.4262 0.3988 -1.9586 43085TIP3 OH285828 10.828 9.594 0.733 -0.3375 -0.3460 0.0356 43085TIP3 H185829 10.913 9.623 0.767 0.4480 -1.9482 -0.4471 43085TIP3 H285830 10.786 9.551 0.807 0.1736 -1.3758 -0.2633 43086TIP3 OH285831 5.069 11.324 3.597 0.7030 0.0928 -0.0997 43086TIP3 H185832 5.080 11.384 3.523 0.5364 -1.7181 -1.6940 43086TIP3 H285833 4.981 11.288 3.585 0.7031 -0.2884 0.9636 43087TIP3 OH285834 9.142 10.194 3.689 -0.2296 0.2604 0.6298 43087TIP3 H185835 9.203 10.265 3.668 -0.5177 0.2578 -0.2440 43087TIP3 H285836 9.121 10.154 3.605 -2.9401 1.5020 0.6071 43088TIP3 OH285837 1.481 11.162 12.185 0.1813 0.0474 0.0116 43088TIP3 H185838 1.434 11.173 12.267 0.0564 0.2936 -0.0921 43088TIP3 H285839 1.498 11.251 12.154 1.7708 0.0056 0.6421 43089TIP3 OH285840 3.604 7.494 2.474 -0.5773 0.0211 0.6444 43089TIP3 H185841 3.577 7.538 2.393 -2.5965 -0.8905 0.7600 43089TIP3 H285842 3.649 7.415 2.444 -0.0877 0.3762 0.4299 43090TIP3 OH285843 0.436 9.031 2.933 0.1111 0.0509 0.3570 43090TIP3 H185844 0.401 9.116 2.907 0.5190 0.0192 -0.3169 43090TIP3 H285845 0.528 9.033 2.905 0.2047 -0.4929 0.6105 43091TIP3 OH285846 0.135 10.063 2.745 0.1189 -0.2318 -0.1989 43091TIP3 H185847 0.223 10.050 2.780 0.3155 1.1537 -0.1161 43091TIP3 H285848 0.112 9.979 2.705 2.0462 -0.2009 -1.4883 43092TIP3 OH285849 10.537 8.254 4.538 -0.2176 -0.4616 0.4028 43092TIP3 H185850 10.475 8.327 4.536 1.1968 0.8854 2.0525 43092TIP3 H285851 10.531 8.220 4.627 1.1283 -0.5538 0.4753 43093TIP3 OH285852 0.532 1.678 3.085 0.0193 -0.3927 0.3346 43093TIP3 H185853 0.602 1.657 3.024 -0.5285 0.7696 -0.7221 43093TIP3 H285854 0.570 1.745 3.143 -0.2635 0.3767 -0.3578 43094TIP3 OH285855 6.318 6.978 4.397 0.4327 0.0853 0.2214 43094TIP3 H185856 6.330 7.054 4.454 -1.1760 -0.8766 1.9702 43094TIP3 H285857 6.308 6.904 4.457 1.8770 -1.5504 -1.4240 43095TIP3 OH285858 9.644 6.486 12.520 0.3835 -0.2475 -0.1108 43095TIP3 H185859 9.697 6.411 12.494 0.9055 -0.0873 0.4720 43095TIP3 H285860 9.673 6.557 12.463 -0.7006 -0.6772 -1.2479 43096TIP3 OH285861 10.755 1.260 11.579 0.1156 -0.0472 0.0361 43096TIP3 H185862 10.786 1.213 11.657 -2.1387 -0.1699 0.9391 43096TIP3 H285863 10.795 1.213 11.506 2.8956 0.5303 1.0689 43097TIP3 OH285864 8.503 11.148 1.162 -0.4044 0.4909 -0.7545 43097TIP3 H185865 8.574 11.109 1.110 0.9622 1.6763 0.1641 43097TIP3 H285866 8.435 11.081 1.163 2.2961 -2.5638 1.8453 43098TIP3 OH285867 0.967 9.530 2.528 -0.0264 -0.2825 0.2244 43098TIP3 H185868 0.903 9.595 2.497 -0.6836 -1.7657 -1.6932 43098TIP3 H285869 0.944 9.516 2.620 -1.0907 0.7862 0.1407 43099TIP3 OH285870 6.138 10.543 2.125 0.2614 -0.2525 0.0531 43099TIP3 H185871 6.173 10.629 2.146 -0.4011 0.1600 -0.4932 43099TIP3 H285872 6.114 10.549 2.032 -2.3205 -0.1113 0.6539 43100TIP3 OH285873 5.774 2.816 0.388 -0.2669 0.3722 -0.1594 43100TIP3 H185874 5.866 2.820 0.416 0.0195 1.4067 -1.1548 43100TIP3 H285875 5.725 2.851 0.462 0.0512 -0.9239 0.6902 43101TIP3 OH285876 7.373 6.058 0.861 -0.1546 -0.2678 -0.1722 43101TIP3 H185877 7.340 6.146 0.844 -2.9656 -1.3192 -0.6849 43101TIP3 H285878 7.297 6.010 0.895 2.4458 -1.2215 5.2086 43102TIP3 OH285879 10.496 9.357 12.620 0.4083 0.2202 -0.9738 43102TIP3 H185880 10.460 9.309 12.695 0.4606 2.3435 0.4871 43102TIP3 H285881 10.463 9.310 12.543 -0.6153 -1.3343 0.3568 43103TIP3 OH285882 6.551 7.556 1.551 -0.1766 -0.0362 -0.0773 43103TIP3 H185883 6.574 7.646 1.576 1.3303 0.0969 -1.7760 43103TIP3 H285884 6.634 7.511 1.542 -0.8982 -1.4743 0.1571 43104TIP3 OH285885 10.664 7.262 0.119 -0.2363 -0.1707 0.0434 43104TIP3 H185886 10.735 7.326 0.114 -0.0865 -0.2263 1.2495 43104TIP3 H285887 10.662 7.222 0.032 1.0434 0.0126 -0.0884 43105TIP3 OH285888 7.274 6.972 13.061 0.4272 0.3545 -0.1200 43105TIP3 H185889 7.242 7.038 13.122 -1.4694 -0.0784 -0.5885 43105TIP3 H285890 7.280 6.891 13.113 -2.7907 -0.4178 -0.7745 43106TIP3 OH285891 11.244 0.047 2.024 -0.2356 0.4918 0.3885 43106TIP3 H185892 11.320 0.041 1.965 -0.7278 1.2890 -0.3339 43106TIP3 H285893 11.249 -0.034 2.076 0.2572 -0.1938 -0.6801 43107TIP3 OH285894 10.279 9.180 3.501 -0.7351 0.3861 0.1322 43107TIP3 H185895 10.278 9.084 3.510 -1.3725 0.4128 0.4487 43107TIP3 H285896 10.279 9.195 3.406 2.6261 0.0981 -0.0300 43108TIP3 OH285897 9.629 9.857 3.325 -0.4302 0.0928 -0.6647 43108TIP3 H185898 9.577 9.937 3.315 0.2915 0.5440 -0.9467 43108TIP3 H285899 9.566 9.786 3.317 -1.0240 0.6235 -0.8232 43109TIP3 OH285900 5.484 0.826 2.383 0.0844 0.3972 0.3214 43109TIP3 H185901 5.406 0.770 2.387 1.0104 -0.8927 3.4167 43109TIP3 H285902 5.539 0.785 2.317 -1.2074 0.4546 -0.8334 43110TIP3 OH285903 10.754 4.875 2.946 0.1405 -0.1776 0.2328 43110TIP3 H185904 10.690 4.874 3.017 1.9117 2.2243 2.0248 43110TIP3 H285905 10.837 4.854 2.989 1.3269 1.7068 -0.9881 43111TIP3 OH285906 5.078 7.110 2.054 -0.1174 -0.5450 -0.2394 43111TIP3 H185907 5.154 7.114 1.996 -0.7853 -1.0350 -1.1850 43111TIP3 H285908 5.082 7.022 2.091 -0.7921 -0.9694 -1.1262 43112TIP3 OH285909 9.560 5.998 3.778 -0.1549 0.3025 0.3516 43112TIP3 H185910 9.560 5.905 3.803 0.5679 0.2240 0.0900 43112TIP3 H285911 9.565 6.045 3.861 -2.4225 0.1885 0.6353 43113TIP3 OH285912 2.774 3.751 12.567 0.1045 0.2131 0.3998 43113TIP3 H185913 2.682 3.771 12.548 0.0302 -0.7358 -0.2990 43113TIP3 H285914 2.823 3.793 12.496 0.1345 -0.0732 0.2510 43114TIP3 OH285915 8.584 6.076 1.088 -0.4595 -0.3709 -0.0698 43114TIP3 H185916 8.636 6.001 1.115 -1.2043 -1.0488 -0.4777 43114TIP3 H285917 8.499 6.039 1.064 -1.1753 0.7154 0.6914 43115TIP3 OH285918 6.456 6.319 4.043 -0.0163 -0.0228 -0.2332 43115TIP3 H185919 6.541 6.309 4.000 0.2979 0.9248 0.1300 43115TIP3 H285920 6.399 6.354 3.974 -0.2575 -1.1505 -0.6165 43116TIP3 OH285921 3.299 9.171 2.181 -0.6177 -0.5330 0.0417 43116TIP3 H185922 3.321 9.111 2.252 1.4207 0.2067 0.0977 43116TIP3 H285923 3.266 9.249 2.225 -0.3546 -0.4627 0.1114 43117TIP3 OH285924 1.912 7.777 13.482 -0.0289 0.3568 -0.0075 43117TIP3 H185925 1.839 7.825 13.442 1.2387 2.2233 -0.1968 43117TIP3 H285926 1.932 7.825 13.562 -0.5350 -1.5665 1.3458 43118TIP3 OH285927 8.082 5.861 13.216 -0.2156 -0.0161 0.1874 43118TIP3 H185928 8.132 5.784 13.190 2.4282 1.6144 -0.0071 43118TIP3 H285929 8.148 5.922 13.250 -1.9026 2.8363 -1.2515 43119TIP3 OH285930 3.180 0.903 1.485 0.4233 0.1862 0.1003 43119TIP3 H185931 3.232 0.884 1.563 1.1241 1.4517 -0.0399 43119TIP3 H285932 3.238 0.955 1.429 -0.2152 -0.3298 -1.0803 43120TIP3 OH285933 8.205 8.783 4.193 -0.2587 -0.3156 0.1630 43120TIP3 H185934 8.157 8.720 4.138 -0.4121 -0.8784 0.9248 43120TIP3 H285935 8.144 8.855 4.205 -0.3607 -0.3550 -0.1071 43121TIP3 OH285936 3.542 5.910 0.389 -0.2019 -0.1327 0.2229 43121TIP3 H185937 3.512 5.819 0.384 -0.1463 -0.1357 -0.0775 43121TIP3 H285938 3.495 5.946 0.464 0.6844 -0.7491 1.1111 43122TIP3 OH285939 5.295 2.678 1.305 -0.2005 0.5300 -0.5526 43122TIP3 H185940 5.256 2.591 1.312 -0.1935 0.3627 -2.1464 43122TIP3 H285941 5.262 2.726 1.381 0.2966 -1.0300 0.7003 43123TIP3 OH285942 7.148 10.542 3.795 -0.4813 0.1292 -0.0659 43123TIP3 H185943 7.081 10.489 3.838 -1.0960 0.2014 -0.9117 43123TIP3 H285944 7.099 10.598 3.735 0.2095 1.2256 0.3581 43124TIP3 OH285945 11.450 1.147 3.347 -0.6123 0.0150 -0.3893 43124TIP3 H185946 11.515 1.090 3.307 1.5492 0.6785 1.9534 43124TIP3 H285947 11.425 1.207 3.276 2.7411 0.9211 -0.9683 43125TIP3 OH285948 9.605 6.463 0.382 0.0919 0.3493 -0.0339 43125TIP3 H185949 9.558 6.476 0.464 0.0070 4.2912 -0.4857 43125TIP3 H285950 9.698 6.472 0.407 0.0700 1.4507 -0.2996 43126TIP3 OH285951 7.794 7.749 0.795 -0.0756 0.2707 -0.3351 43126TIP3 H185952 7.731 7.688 0.834 -1.7665 0.8337 -2.0366 43126TIP3 H285953 7.768 7.835 0.829 -1.0563 0.6638 -1.9993 43127TIP3 OH285954 2.052 6.035 0.891 0.0360 -0.2594 -0.5241 43127TIP3 H185955 2.009 6.099 0.948 2.4911 -0.2161 1.4485 43127TIP3 H285956 2.038 5.952 0.935 2.4757 -0.1500 0.6076 43128TIP3 OH285957 0.743 3.499 0.570 0.0951 0.6260 -0.1936 43128TIP3 H185958 0.813 3.462 0.623 2.5244 0.7612 -3.0580 43128TIP3 H285959 0.671 3.436 0.578 2.7419 -2.9457 -1.8910 43129TIP3 OH285960 8.734 11.604 5.107 -0.1128 0.2856 0.4318 43129TIP3 H185961 8.712 11.556 5.186 -0.8319 -0.7344 -0.3626 43129TIP3 H285962 8.810 11.558 5.071 -2.0491 -1.7164 -1.4592 43130TIP3 OH285963 10.189 6.983 3.865 0.4989 0.0794 -0.3694 43130TIP3 H185964 10.210 7.067 3.823 -3.0359 1.3925 0.1703 43130TIP3 H285965 10.162 7.007 3.953 1.1410 -1.8861 0.3980 43131TIP3 OH285966 10.977 0.694 3.955 -0.0705 -0.1619 -0.0206 43131TIP3 H185967 10.957 0.611 3.911 0.8533 -0.3745 -0.0594 43131TIP3 H285968 10.944 0.682 4.044 2.1409 -1.4949 0.6781 43132TIP3 OH285969 3.406 0.040 2.979 0.2961 0.7638 -0.1549 43132TIP3 H185970 3.437 0.130 2.973 -0.3399 1.0484 0.5994 43132TIP3 H285971 3.330 0.045 3.038 0.6666 -0.3666 0.4447 43133TIP3 OH285972 8.061 0.434 12.543 -0.1729 -0.0863 -0.4043 43133TIP3 H185973 8.062 0.456 12.636 -1.3306 -2.2417 0.2074 43133TIP3 H285974 8.012 0.351 12.539 0.9918 -0.7515 -2.7860 43134TIP3 OH285975 6.041 10.816 0.280 1.0583 0.2980 0.2627 43134TIP3 H185976 5.960 10.857 0.251 0.5400 -0.2322 0.9318 43134TIP3 H285977 6.094 10.889 0.313 0.5712 0.5700 0.4570 43135TIP3 OH285978 0.346 10.991 4.138 0.5395 0.1767 0.2577 43135TIP3 H185979 0.428 11.003 4.186 1.4489 -2.9129 -0.2896 43135TIP3 H285980 0.286 10.951 4.200 0.2321 0.2009 -0.0158 43136TIP3 OH285981 5.945 7.155 0.437 0.4509 -0.1492 -0.2570 43136TIP3 H185982 6.039 7.139 0.444 0.0048 -2.5148 2.1679 43136TIP3 H285983 5.905 7.073 0.467 -2.3022 2.3239 3.7259 43137TIP3 OH285984 3.979 2.510 2.092 0.6673 0.0978 1.0611 43137TIP3 H185985 4.056 2.453 2.082 1.3383 1.1723 -0.1475 43137TIP3 H285986 3.996 2.559 2.172 0.0417 -1.4000 2.1718 43138TIP3 OH285987 10.206 10.715 3.707 0.6133 0.2212 0.1665 43138TIP3 H185988 10.260 10.739 3.783 -0.1643 -0.3453 0.9064 43138TIP3 H285989 10.229 10.780 3.641 1.4936 0.5717 0.7953 43139TIP3 OH285990 1.999 1.535 3.519 -0.2339 0.2975 0.3067 43139TIP3 H185991 1.999 1.576 3.606 1.0388 -0.9037 0.9012 43139TIP3 H285992 2.085 1.557 3.482 -0.7712 0.8248 -0.6954 43140TIP3 OH285993 4.870 11.534 11.112 -0.1301 0.1099 -0.4451 43140TIP3 H185994 4.859 11.554 11.019 -0.2157 2.0157 -0.0680 43140TIP3 H285995 4.781 11.519 11.144 -0.1984 0.4644 -0.4661 43141TIP3 OH285996 10.507 2.203 9.048 -0.6247 0.1967 0.0398 43141TIP3 H185997 10.580 2.164 9.002 -1.2183 -0.2628 -0.5302 43141TIP3 H285998 10.434 2.143 9.033 -0.5065 -0.7935 2.8226 43142TIP3 OH285999 1.481 10.772 3.701 0.2773 -0.2242 0.0530 43142TIP3 H186000 1.471 10.775 3.796 0.8198 -3.7699 0.3479 43142TIP3 H286001 1.575 10.762 3.687 0.3515 1.4869 -1.0056 43143TIP3 OH286002 9.103 0.425 2.793 -0.8366 0.1141 0.2226 43143TIP3 H186003 9.101 0.410 2.887 0.2270 0.3267 0.2920 43143TIP3 H286004 9.014 0.404 2.763 -0.9697 -0.7159 1.1467 43144TIP3 OH286005 6.340 1.481 3.789 0.1857 -0.3745 0.4014 43144TIP3 H186006 6.415 1.490 3.847 -0.8081 -2.4697 2.1576 43144TIP3 H286007 6.378 1.456 3.705 1.5512 1.0629 0.5331 43145TIP3 OH286008 11.268 0.499 3.884 -0.2750 0.6122 -0.5841 43145TIP3 H186009 11.333 0.555 3.842 0.0054 1.6094 1.0751 43145TIP3 H286010 11.209 0.561 3.928 -0.0084 -0.3605 1.2457 43146TIP3 OH286011 5.692 9.342 13.200 -0.2260 0.1342 0.1863 43146TIP3 H186012 5.645 9.270 13.241 -0.6234 0.7552 0.8364 43146TIP3 H286013 5.775 9.304 13.172 -0.6851 -0.7173 -0.0260 43147TIP3 OH286014 8.643 7.091 10.919 -0.0186 0.2393 0.6545 43147TIP3 H186015 8.619 7.058 11.005 1.2559 -1.5710 0.3648 43147TIP3 H286016 8.715 7.152 10.935 -1.0328 1.3969 0.9996 43148TIP3 OH286017 0.070 8.297 3.055 -0.3768 0.0197 0.2048 43148TIP3 H186018 0.070 8.212 3.010 -1.7103 1.0827 -1.9117 43148TIP3 H286019 0.163 8.316 3.068 0.1013 -0.2737 -2.3076 43149TIP3 OH286020 10.537 11.417 11.081 -0.3601 0.1547 0.0873 43149TIP3 H186021 10.524 11.359 11.156 -1.0440 0.3431 0.1211 43149TIP3 H286022 10.477 11.384 11.014 -2.4132 2.0791 0.8443 43150TIP3 OH286023 0.399 0.059 1.118 -0.0206 -0.6168 0.6344 43150TIP3 H186024 0.465 -0.001 1.082 0.6812 -0.0457 0.9431 43150TIP3 H286025 0.322 0.005 1.132 0.6697 -1.4935 1.1078 43151TIP3 OH286026 7.576 10.180 2.187 -0.0455 0.2023 0.3358 43151TIP3 H186027 7.604 10.132 2.108 0.0483 0.4769 0.2030 43151TIP3 H286028 7.481 10.190 2.175 -0.1468 -0.3821 0.6003 43152TIP3 OH286029 5.573 10.009 11.811 0.1274 0.1496 -0.1209 43152TIP3 H186030 5.541 9.919 11.820 -2.6413 1.1622 1.4060 43152TIP3 H286031 5.562 10.029 11.718 -3.4101 0.1716 0.1380 43153TIP3 OH286032 8.685 5.777 1.944 -0.6327 0.0757 0.0577 43153TIP3 H186033 8.735 5.708 1.987 0.3666 0.2212 -0.8431 43153TIP3 H286034 8.651 5.830 2.017 -1.2414 -1.2106 0.7560 43154TIP3 OH286035 8.988 5.284 10.923 0.2861 0.2864 0.3588 43154TIP3 H186036 8.904 5.329 10.918 -0.5130 -1.1917 -0.1071 43154TIP3 H286037 8.996 5.239 10.839 0.5498 -1.2529 1.1798 43155TIP3 OH286038 8.703 9.260 13.288 0.2671 -0.5633 1.2461 43155TIP3 H186039 8.727 9.264 13.196 0.2178 -0.1571 1.2496 43155TIP3 H286040 8.629 9.320 13.297 1.0766 0.3824 1.7969 43156TIP3 OH286041 7.035 8.033 10.985 -0.2640 -0.4767 -0.0280 43156TIP3 H186042 7.049 8.111 10.931 0.3252 -0.5839 -0.0389 43156TIP3 H286043 6.954 7.994 10.950 0.2101 -0.6505 -0.9788 43157TIP3 OH286044 11.304 8.050 2.709 0.3005 -0.5166 -0.1147 43157TIP3 H186045 11.302 8.036 2.804 1.1087 1.2357 0.1931 43157TIP3 H286046 11.390 8.088 2.692 -0.2658 0.2788 -1.3782 43158TIP3 OH286047 8.577 3.162 4.605 -1.1872 0.2097 0.1943 43158TIP3 H186048 8.627 3.241 4.583 -1.0554 1.0744 3.2233 43158TIP3 H286049 8.557 3.171 4.698 -3.5026 -2.0786 0.0365 43159TIP3 OH286050 10.818 4.232 13.453 -0.3142 -0.1853 1.0882 43159TIP3 H186051 10.747 4.174 13.481 -0.9308 0.1350 0.2127 43159TIP3 H286052 10.792 4.262 13.366 0.7985 0.0990 0.8397 43160TIP3 OH286053 0.626 11.439 3.531 0.1443 0.8284 -0.0156 43160TIP3 H186054 0.613 11.528 3.564 -2.4514 1.3019 -1.9692 43160TIP3 H286055 0.549 11.390 3.562 0.9459 -0.4415 0.0482 43161TIP3 OH286056 0.363 8.829 1.809 0.0116 -0.1004 -0.1508 43161TIP3 H186057 0.366 8.734 1.821 2.2421 -0.3234 -1.9145 43161TIP3 H286058 0.353 8.840 1.714 0.2950 1.4167 -0.0184 43162TIP3 OH286059 11.430 6.603 0.552 -0.4734 0.3616 0.5635 43162TIP3 H186060 11.484 6.598 0.473 -0.0850 -0.4119 0.8655 43162TIP3 H286061 11.493 6.593 0.624 -0.8166 1.1225 0.9719 43163TIP3 OH286062 8.665 11.498 5.391 -0.5552 0.0109 -0.0217 43163TIP3 H186063 8.685 11.424 5.334 -0.8802 -0.1593 0.0844 43163TIP3 H286064 8.581 11.476 5.431 -0.4005 0.1964 0.4115 43164TIP3 OH286065 9.688 7.817 3.921 -0.2223 0.1434 -0.5502 43164TIP3 H186066 9.602 7.776 3.925 -0.5010 0.6102 -1.4406 43164TIP3 H286067 9.721 7.813 4.011 -1.0136 -0.3729 -0.2744 43165TIP3 OH286068 10.095 8.976 3.109 -0.4306 1.0068 0.0740 43165TIP3 H186069 10.128 8.948 3.024 1.3101 -2.3880 1.6518 43165TIP3 H286070 10.006 8.941 3.113 -0.3799 0.8432 -0.2040 43166TIP3 OH286071 8.800 4.250 0.792 -0.5319 -0.2641 -0.4831 43166TIP3 H186072 8.804 4.238 0.886 2.7596 -0.2781 -0.5025 43166TIP3 H286073 8.744 4.327 0.779 0.7241 1.0854 1.6570 43167TIP3 OH286074 7.462 2.610 11.190 0.1109 -0.4791 0.4357 43167TIP3 H186075 7.514 2.682 11.227 -0.2946 -1.1316 2.4397 43167TIP3 H286076 7.394 2.594 11.255 -0.2394 -2.2031 -0.2926 43168TIP3 OH286077 4.216 3.053 11.187 -0.1084 -0.3413 -0.0060 43168TIP3 H186078 4.149 2.991 11.157 -0.1736 -1.3692 2.0753 43168TIP3 H286079 4.166 3.133 11.207 -0.5600 -0.7024 0.3655 43169TIP3 OH286080 10.411 1.069 2.448 -0.2225 -0.3497 1.0520 43169TIP3 H186081 10.316 1.068 2.455 -0.4090 1.1738 -0.6375 43169TIP3 H286082 10.436 1.158 2.470 0.5417 -0.0036 -1.0579 43170TIP3 OH286083 4.559 3.364 4.643 0.0267 -0.2970 -0.5071 43170TIP3 H186084 4.518 3.368 4.729 0.8824 -0.6945 -0.0706 43170TIP3 H286085 4.486 3.348 4.582 -0.2734 -2.8957 0.4409 43171TIP3 OH286086 1.725 4.727 2.399 -0.3485 0.0563 0.0242 43171TIP3 H186087 1.697 4.639 2.423 1.5289 -0.4512 0.5316 43171TIP3 H286088 1.644 4.775 2.383 -1.6337 -0.7532 3.3113 43172TIP3 OH286089 1.809 1.214 3.847 -0.1441 -0.6922 0.2375 43172TIP3 H186090 1.801 1.283 3.912 -0.0758 -0.1036 -0.3751 43172TIP3 H286091 1.898 1.181 3.857 -0.0509 -0.4299 0.2670 43173TIP3 OH286092 10.729 3.420 0.370 0.4814 -0.3298 -0.2274 43173TIP3 H186093 10.779 3.410 0.451 0.5301 -1.1203 -0.3469 43173TIP3 H286094 10.641 3.389 0.392 0.1492 0.6513 -0.1358 43174TIP3 OH286095 1.199 0.264 3.384 0.1043 -0.4643 -0.0074 43174TIP3 H186096 1.236 0.231 3.466 -0.0046 0.5236 0.4675 43174TIP3 H286097 1.191 0.188 3.328 -3.2169 -1.9348 2.1504 43175TIP3 OH286098 3.498 5.040 1.599 -0.0719 0.4515 -0.5707 43175TIP3 H186099 3.441 4.969 1.631 1.2995 0.2142 1.5496 43175TIP3 H286100 3.473 5.116 1.652 0.6397 0.6838 -0.5575 43176TIP3 OH286101 4.082 8.950 1.980 -0.0816 -0.0694 -0.3831 43176TIP3 H186102 4.153 8.918 2.036 -0.0209 1.3128 0.3655 43176TIP3 H286103 4.082 8.891 1.905 2.0060 0.0379 -0.5042 43177TIP3 OH286104 7.160 9.866 2.573 0.2621 0.3399 -0.4069 43177TIP3 H186105 7.205 9.909 2.646 0.1406 -1.0051 0.4816 43177TIP3 H286106 7.226 9.862 2.503 0.2537 2.0131 -0.5620 43178TIP3 OH286107 2.639 7.885 4.204 0.1409 -0.4656 -0.1976 43178TIP3 H186108 2.659 7.865 4.295 1.3876 -1.2228 -0.5972 43178TIP3 H286109 2.724 7.911 4.167 -0.6554 1.4883 -0.7446 43179TIP3 OH286110 2.412 0.208 12.199 -0.5285 -0.1228 -0.3880 43179TIP3 H186111 2.342 0.150 12.229 1.7748 -2.7276 0.3012 43179TIP3 H286112 2.404 0.208 12.104 -0.9367 -1.1218 -0.3695 43180TIP3 OH286113 5.268 1.302 1.081 -0.3471 0.0561 -0.2032 43180TIP3 H186114 5.291 1.374 1.022 0.6514 -1.3290 -1.6262 43180TIP3 H286115 5.351 1.279 1.124 -0.8824 0.4438 1.0731 43181TIP3 OH286116 10.275 9.880 9.807 -0.1115 -0.1115 -0.2928 43181TIP3 H186117 10.257 9.816 9.876 2.0479 -0.4129 0.0675 43181TIP3 H286118 10.340 9.838 9.751 0.2428 1.1935 -0.9142 43182TIP3 OH286119 10.423 9.236 2.588 0.4252 0.0062 -1.4967 43182TIP3 H186120 10.363 9.193 2.527 0.1001 0.5278 -1.5557 43182TIP3 H286121 10.451 9.166 2.648 -0.1661 -0.2701 -1.5305 43183TIP3 OH286122 1.471 10.348 2.477 -0.6243 0.3742 0.2399 43183TIP3 H186123 1.455 10.402 2.554 -1.2709 -0.2127 0.5295 43183TIP3 H286124 1.566 10.340 2.472 -0.5311 1.3421 0.3212 43184TIP3 OH286125 7.885 1.337 3.898 0.0331 0.2901 0.1785 43184TIP3 H186126 7.944 1.347 3.823 -1.2389 1.6807 -0.6915 43184TIP3 H286127 7.904 1.414 3.953 0.7177 -0.5418 1.1454 43185TIP3 OH286128 9.353 0.346 12.149 -0.0462 0.3723 0.3209 43185TIP3 H186129 9.395 0.393 12.221 0.7971 -0.5470 0.4579 43185TIP3 H286130 9.394 0.260 12.150 -0.5140 0.1187 -0.8407 43186TIP3 OH286131 7.296 4.773 2.480 0.1006 0.6115 0.7998 43186TIP3 H186132 7.277 4.867 2.480 1.1637 0.8367 0.6641 43186TIP3 H286133 7.391 4.767 2.491 0.2262 -0.4070 -0.5069 43187TIP3 OH286134 7.135 3.470 0.591 -0.9038 -0.2605 0.0925 43187TIP3 H186135 7.170 3.390 0.630 -2.0449 -0.8152 0.0020 43187TIP3 H286136 7.208 3.503 0.538 -0.2334 -0.9335 0.5538 43188TIP3 OH286137 6.583 2.024 4.198 -0.1681 0.4697 0.0337 43188TIP3 H186138 6.540 2.087 4.256 -0.3958 0.3504 -0.0029 43188TIP3 H286139 6.556 1.939 4.233 -0.0760 0.3964 -0.0760 43189TIP3 OH286140 7.834 10.272 3.903 -0.3525 -0.3495 0.4873 43189TIP3 H186141 7.846 10.342 3.968 0.4371 -0.7180 0.7610 43189TIP3 H286142 7.797 10.316 3.827 0.1435 0.3842 0.6524 43190TIP3 OH286143 8.704 4.752 5.154 -0.0970 0.0350 0.0565 43190TIP3 H186144 8.651 4.717 5.226 1.1934 0.1472 1.0962 43190TIP3 H286145 8.732 4.839 5.183 -0.3957 0.5135 -1.0262 43191TIP3 OH286146 1.746 0.736 4.834 0.1794 -0.0455 -0.3790 43191TIP3 H186147 1.660 0.702 4.859 0.2938 0.7737 1.2025 43191TIP3 H286148 1.792 0.751 4.916 1.1013 1.4649 -1.1195 43192TIP3 OH286149 0.543 6.014 3.720 0.1956 0.3342 -0.4930 43192TIP3 H186150 0.575 6.005 3.810 1.8693 0.0214 -1.0856 43192TIP3 H286151 0.559 5.929 3.680 -0.7548 0.3942 -1.0393 43193TIP3 OH286152 6.536 11.292 4.183 -0.6349 0.4766 -0.4435 43193TIP3 H186153 6.552 11.372 4.133 0.1733 0.8552 0.3846 43193TIP3 H286154 6.610 11.235 4.160 -0.6484 0.3760 -0.2378 43194TIP3 OH286155 2.266 8.449 2.465 -0.4457 -0.0783 0.5004 43194TIP3 H186156 2.272 8.354 2.473 -0.2475 0.0794 2.7767 43194TIP3 H286157 2.351 8.482 2.496 -1.2400 0.8937 1.7525 43195TIP3 OH286158 3.979 6.292 2.080 0.2232 0.0853 -0.6807 43195TIP3 H186159 4.013 6.277 1.992 0.7847 -0.3598 -0.3993 43195TIP3 H286160 3.911 6.359 2.069 -0.7770 -1.0557 -1.6548 43196TIP3 OH286161 10.746 10.609 4.954 0.4120 0.4181 -0.2632 43196TIP3 H186162 10.781 10.584 5.039 2.5988 -0.2267 -1.2956 43196TIP3 H286163 10.784 10.695 4.936 -1.6603 1.5252 0.2360 43197TIP3 OH286164 6.895 3.705 4.265 -0.3032 -0.2762 0.1956 43197TIP3 H186165 6.893 3.801 4.261 0.9506 -0.2684 -1.0923 43197TIP3 H286166 6.807 3.681 4.292 -1.2016 1.1872 -1.1973 43198TIP3 OH286167 0.983 1.269 4.607 0.0721 0.3067 0.6120 43198TIP3 H186168 1.010 1.345 4.555 0.7622 0.0307 0.5504 43198TIP3 H286169 1.000 1.294 4.698 -4.2507 2.1089 1.1545 43199TIP3 OH286170 11.425 -0.004 4.396 0.3514 0.4278 0.1751 43199TIP3 H186171 11.442 0.091 4.393 -0.0389 0.5132 0.5384 43199TIP3 H286172 11.511 -0.043 4.409 0.5548 0.7155 -0.2854 43200TIP3 OH286173 6.160 7.640 13.129 -0.6999 -0.2460 0.1239 43200TIP3 H186174 6.217 7.575 13.171 0.7417 0.1269 -1.1763 43200TIP3 H286175 6.154 7.711 13.194 -2.5914 -1.7341 1.7107 43201TIP3 OH286176 3.840 9.022 0.411 -0.5649 -0.4533 -0.3586 43201TIP3 H186177 3.799 9.019 0.325 0.3811 -0.0327 -0.8342 43201TIP3 H286178 3.769 9.045 0.471 -1.2373 -0.8045 -1.0141 43202TIP3 OH286179 6.461 5.258 0.143 -0.3095 0.1910 -0.0876 43202TIP3 H186180 6.463 5.352 0.158 0.3439 0.0179 1.0009 43202TIP3 H286181 6.381 5.243 0.092 -0.1710 1.3801 -0.6647 43203TIP3 OH286182 1.390 1.548 4.430 -0.4053 1.0745 0.1191 43203TIP3 H186183 1.472 1.502 4.410 0.3661 2.2166 0.5224 43203TIP3 H286184 1.336 1.535 4.353 0.2901 0.5925 -0.3061 43204TIP3 OH286185 7.615 3.428 0.994 -1.0213 0.0391 0.2363 43204TIP3 H186186 7.664 3.355 0.956 -0.5198 0.2929 0.3876 43204TIP3 H286187 7.678 3.499 0.999 -0.5961 -0.4164 2.9989 43205TIP3 OH286188 7.574 1.028 13.272 0.0733 0.1985 -0.2026 43205TIP3 H186189 7.665 1.057 13.268 0.0868 0.5034 1.7033 43205TIP3 H286190 7.568 0.974 13.350 -1.4121 0.2747 -0.2244 43206TIP3 OH286191 0.061 7.217 2.417 -0.1021 0.9649 0.1970 43206TIP3 H186192 0.106 7.155 2.360 -0.0445 1.2956 -0.1195 43206TIP3 H286193 0.014 7.162 2.479 -2.0731 0.4942 -1.5796 43207TIP3 OH286194 4.786 6.750 4.101 0.4463 -0.0112 0.6480 43207TIP3 H186195 4.693 6.739 4.121 0.2000 0.3874 -0.2387 43207TIP3 H286196 4.830 6.737 4.185 -0.3039 -1.4576 0.8512 43208TIP3 OH286197 10.180 11.178 2.457 0.2876 -0.2570 0.3674 43208TIP3 H186198 10.108 11.227 2.496 1.2001 2.2794 -0.9551 43208TIP3 H286199 10.250 11.183 2.522 0.4769 0.4959 0.1150 43209TIP3 OH286200 10.736 5.213 12.791 0.1561 -0.1342 -0.0802 43209TIP3 H186201 10.765 5.142 12.734 0.5758 0.7888 -1.0486 43209TIP3 H286202 10.656 5.246 12.749 -0.2580 -0.2741 0.5762 43210TIP3 OH286203 7.259 0.268 13.617 0.0671 0.5429 0.3807 43210TIP3 H186204 7.277 0.205 13.686 -0.6361 -0.0044 0.0728 43210TIP3 H286205 7.166 0.257 13.597 0.4562 -0.0019 -1.3330 43211TIP3 OH286206 4.729 3.529 2.414 -0.2247 0.1806 0.4916 43211TIP3 H186207 4.771 3.520 2.500 -2.5010 2.5430 1.9792 43211TIP3 H286208 4.637 3.511 2.430 -0.8185 1.4017 -1.2886 43212TIP3 OH286209 9.630 9.341 11.184 0.2550 0.2721 0.2751 43212TIP3 H186210 9.633 9.375 11.095 0.1006 1.1743 0.5985 43212TIP3 H286211 9.588 9.411 11.235 0.8816 0.0250 1.1616 43213TIP3 OH286212 1.528 5.008 3.158 -1.1036 0.1161 -0.0663 43213TIP3 H186213 1.535 4.934 3.098 -0.7770 0.2065 -0.1393 43213TIP3 H286214 1.615 5.047 3.159 -1.0787 0.0518 0.5562 43214TIP3 OH286215 4.038 8.436 8.289 0.1021 -0.6183 0.0366 43214TIP3 H186216 4.016 8.501 8.356 1.2025 1.2938 -1.3764 43214TIP3 H286217 3.954 8.396 8.267 -0.6578 0.5111 0.7444 43215TIP3 OH286218 3.961 1.183 4.583 0.0431 -0.1192 0.7863 43215TIP3 H186219 3.919 1.265 4.556 -0.7882 -1.4306 -2.2656 43215TIP3 H286220 4.049 1.210 4.611 -0.7297 1.9569 1.4164 43216TIP3 OH286221 9.622 0.785 3.848 0.2973 0.1277 -0.5540 43216TIP3 H186222 9.574 0.736 3.781 0.6612 1.1568 -1.6189 43216TIP3 H286223 9.583 0.758 3.931 -0.6439 -0.6717 -1.2375 43217TIP3 OH286224 9.159 10.540 11.256 -0.2164 -0.0782 0.1249 43217TIP3 H186225 9.113 10.500 11.182 0.6201 1.3649 -1.2323 43217TIP3 H286226 9.106 10.616 11.279 -1.5008 -1.4986 2.3437 43218TIP3 OH286227 7.264 2.228 10.436 0.0165 -0.3515 0.3679 43218TIP3 H186228 7.356 2.202 10.435 0.2502 0.3766 1.1699 43218TIP3 H286229 7.264 2.316 10.475 -0.9701 -0.1367 -0.0728 43219TIP3 OH286230 0.709 0.105 4.128 0.1728 0.5346 0.1652 43219TIP3 H186231 0.629 0.073 4.168 0.7862 -0.1503 0.8733 43219TIP3 H286232 0.682 0.181 4.076 -0.8661 0.5130 0.6658 43220TIP3 OH286233 6.467 8.089 0.778 0.5044 -0.4535 0.4260 43220TIP3 H186234 6.432 8.112 0.692 -0.6833 3.2744 1.7061 43220TIP3 H286235 6.391 8.060 0.829 0.6125 0.4157 1.1014 43221TIP3 OH286236 8.525 6.231 3.789 0.2662 -0.1478 0.4485 43221TIP3 H186237 8.488 6.170 3.854 -0.1387 -1.1017 -0.6484 43221TIP3 H286238 8.519 6.317 3.832 1.2888 -0.9063 2.2321 43222TIP3 OH286239 0.799 7.888 9.846 0.6125 0.6446 -0.3001 43222TIP3 H186240 0.740 7.955 9.879 -0.8497 -0.1260 -1.2469 43222TIP3 H286241 0.865 7.877 9.915 -0.9069 0.8216 1.2394 43223TIP3 OH286242 0.401 9.206 4.789 0.1440 -0.6291 0.7886 43223TIP3 H186243 0.382 9.133 4.730 2.8043 -0.8764 0.1247 43223TIP3 H286244 0.439 9.165 4.866 -1.0316 -0.1060 1.6858 43224TIP3 OH286245 9.679 6.828 1.226 0.7793 0.7854 0.1501 43224TIP3 H186246 9.636 6.785 1.300 -1.1159 1.6033 -0.4272 43224TIP3 H286247 9.657 6.774 1.151 -0.6474 2.0780 -0.4023 43225TIP3 OH286248 10.264 2.868 9.210 0.5517 0.4755 0.3281 43225TIP3 H186249 10.228 2.881 9.122 1.6995 -0.2394 -0.2735 43225TIP3 H286250 10.200 2.909 9.268 0.2283 1.7951 -0.8984 43226TIP3 OH286251 9.636 5.136 2.111 -0.2311 -0.3283 -0.1126 43226TIP3 H186252 9.656 5.049 2.145 -1.1080 -1.3555 -2.0541 43226TIP3 H286253 9.719 5.184 2.117 0.7130 -1.8398 -0.5557 43227TIP3 OH286254 9.299 8.290 4.289 0.5351 -0.1056 0.2484 43227TIP3 H186255 9.358 8.362 4.313 0.7328 0.0086 -0.5536 43227TIP3 H286256 9.219 8.334 4.259 0.1586 -0.2545 1.0137 43228TIP3 OH286257 8.438 5.605 4.081 0.3753 0.0234 0.5862 43228TIP3 H186258 8.504 5.536 4.082 1.9837 1.3036 4.6799 43228TIP3 H286259 8.390 5.593 4.164 -1.6333 1.7629 -0.2364 43229TIP3 OH286260 11.318 4.458 12.485 -0.5354 -0.3138 0.1760 43229TIP3 H186261 11.251 4.476 12.419 -0.7216 -0.2405 0.3839 43229TIP3 H286262 11.282 4.386 12.537 -1.1474 0.7225 1.2479 43230TIP3 OH286263 0.734 11.220 4.295 -0.1374 0.3168 0.2280 43230TIP3 H186264 0.722 11.188 4.384 -0.3213 -1.8770 -0.5021 43230TIP3 H286265 0.646 11.245 4.267 -0.0207 1.3713 0.7571 43231TIP3 OH286266 7.565 1.757 0.631 0.6120 0.4237 0.2416 43231TIP3 H186267 7.584 1.692 0.564 0.2604 0.6225 -0.0496 43231TIP3 H286268 7.519 1.709 0.700 0.2871 0.3762 -0.0065 43232TIP3 OH286269 10.203 2.102 12.429 0.3719 -0.3692 0.2276 43232TIP3 H186270 10.171 2.056 12.352 -1.7128 -0.2332 0.9581 43232TIP3 H286271 10.178 2.194 12.415 1.4967 -0.0358 0.3059 43233TIP3 OH286272 5.269 0.226 5.159 0.4447 -0.5590 -0.0155 43233TIP3 H186273 5.228 0.312 5.169 1.4102 -0.1362 0.4905 43233TIP3 H286274 5.219 0.183 5.089 -0.8687 -0.1008 0.6054 43234TIP3 OH286275 7.025 4.104 4.535 0.0663 -0.0165 -0.0267 43234TIP3 H186276 7.030 4.183 4.481 2.1001 0.2909 0.5338 43234TIP3 H286277 7.075 4.126 4.613 1.5389 -2.1677 -0.2897 43235TIP3 OH286278 10.789 1.385 1.426 -0.3123 -0.6705 0.4700 43235TIP3 H186279 10.853 1.408 1.494 -0.1273 2.0168 -0.4898 43235TIP3 H286280 10.840 1.339 1.360 0.2949 -0.0650 0.5053 43236TIP3 OH286281 7.938 5.042 10.956 -0.2254 0.6856 -0.6300 43236TIP3 H186282 7.928 4.950 10.979 1.5274 0.7912 0.7121 43236TIP3 H286283 7.848 5.072 10.942 -0.8953 -1.0122 -0.2568 43237TIP3 OH286284 1.952 10.949 3.116 0.5636 0.7820 -0.2452 43237TIP3 H186285 1.987 10.888 3.051 0.1834 0.2440 0.0478 43237TIP3 H286286 1.979 11.036 3.084 -0.6461 0.6415 -1.7685 43238TIP3 OH286287 3.444 1.275 3.026 0.4538 -0.3414 0.3940 43238TIP3 H186288 3.439 1.181 3.006 -0.5441 -0.9113 2.8889 43238TIP3 H286289 3.529 1.302 2.993 -0.2656 -1.4538 -2.7456 43239TIP3 OH286290 3.071 10.312 12.670 0.5833 -0.3238 0.4914 43239TIP3 H186291 2.978 10.332 12.673 0.9639 1.6706 0.2862 43239TIP3 H286292 3.114 10.397 12.674 2.3606 -1.0723 -1.0590 43240TIP3 OH286293 10.064 11.110 1.451 0.1760 -0.5013 -0.5891 43240TIP3 H186294 10.152 11.074 1.444 0.6888 0.1952 1.4747 43240TIP3 H286295 10.050 11.156 1.368 1.8899 -0.3628 -0.8347 43241TIP3 OH286296 9.518 0.052 9.732 0.2035 0.0797 0.4408 43241TIP3 H186297 9.498 -0.026 9.680 -0.2567 0.0509 0.6614 43241TIP3 H286298 9.450 0.114 9.708 0.0990 0.1330 0.8716 43242TIP3 OH286299 1.887 0.118 4.011 0.3342 0.5481 0.3226 43242TIP3 H186300 1.868 0.097 4.102 0.9649 4.4084 1.5460 43242TIP3 H286301 1.802 0.112 3.967 0.2273 -2.6412 0.7046 43243TIP3 OH286302 10.868 6.532 11.383 -0.3695 -0.3243 0.0704 43243TIP3 H186303 10.818 6.613 11.393 -1.3435 -0.5452 -2.1956 43243TIP3 H286304 10.939 6.556 11.323 1.0218 -0.5319 1.5766 43244TIP3 OH286305 2.088 5.015 1.012 0.2959 -0.1407 -0.8658 43244TIP3 H186306 2.109 5.090 0.956 -0.4058 1.1064 0.4658 43244TIP3 H286307 2.056 5.054 1.093 1.0354 -1.8880 0.3225 43245TIP3 OH286308 10.462 11.026 3.726 0.1503 -0.5647 0.3028 43245TIP3 H186309 10.484 11.110 3.766 -1.7598 0.1646 -0.0803 43245TIP3 H286310 10.521 11.019 3.651 -1.0021 1.4664 -0.8806 43246TIP3 OH286311 4.666 2.436 4.888 0.0326 -0.2143 -0.2194 43246TIP3 H186312 4.614 2.364 4.924 -2.3930 2.2150 1.5014 43246TIP3 H286313 4.601 2.502 4.862 2.1625 1.8580 -0.6229 43247TIP3 OH286314 8.256 4.608 3.048 -0.1618 0.1356 0.4775 43247TIP3 H186315 8.191 4.558 3.097 -0.5617 0.4102 0.2327 43247TIP3 H286316 8.264 4.561 2.965 -0.4123 0.3781 0.3146 43248TIP3 OH286317 6.451 9.668 4.901 0.4049 0.2092 -0.5958 43248TIP3 H186318 6.473 9.668 4.808 -2.1596 -0.8206 -1.2830 43248TIP3 H286319 6.424 9.758 4.919 -0.1171 0.1679 -1.1421 43249TIP3 OH286320 10.708 5.404 13.355 0.0429 0.7321 0.0557 43249TIP3 H186321 10.639 5.413 13.290 0.4465 -0.4789 -0.5649 43249TIP3 H286322 10.787 5.385 13.305 0.4217 0.0768 0.8786 43250TIP3 OH286323 1.284 9.414 1.307 0.4843 0.2531 0.3285 43250TIP3 H186324 1.356 9.477 1.309 1.5963 -0.8000 -2.0798 43250TIP3 H286325 1.254 9.414 1.216 -2.0409 0.0187 1.0690 43251TIP3 OH286326 0.704 3.188 1.430 -0.1299 0.5460 -0.0820 43251TIP3 H186327 0.760 3.247 1.379 -0.4377 1.1950 0.3173 43251TIP3 H286328 0.756 3.109 1.440 -0.1277 0.3242 -1.5589 43252TIP3 OH286329 10.648 6.127 10.969 0.5621 -0.3488 0.1268 43252TIP3 H186330 10.632 6.035 10.947 0.7973 -0.0088 -1.5714 43252TIP3 H286331 10.567 6.172 10.945 0.6406 -0.0282 0.4556 43253TIP3 OH286332 10.555 8.623 4.990 -0.2380 -0.1058 -0.0873 43253TIP3 H186333 10.609 8.552 4.955 -0.0357 1.0556 -2.3034 43253TIP3 H286334 10.619 8.686 5.024 -0.3172 -0.1062 0.0604 43254TIP3 OH286335 9.973 5.249 12.877 0.5069 0.1677 0.0427 43254TIP3 H186336 9.929 5.327 12.912 2.1786 0.8874 0.6888 43254TIP3 H286337 9.925 5.228 12.797 -0.3095 1.5582 0.1236 43255TIP3 OH286338 1.341 1.008 3.185 0.5157 0.2587 0.1057 43255TIP3 H186339 1.365 0.936 3.242 2.9509 0.4853 -0.5167 43255TIP3 H286340 1.414 1.070 3.191 -0.4594 1.6222 -1.0913 43256TIP3 OH286341 5.639 3.302 12.858 0.0322 -0.5846 -0.1239 43256TIP3 H186342 5.561 3.252 12.881 0.1709 0.4924 3.1327 43256TIP3 H286343 5.691 3.241 12.805 -1.3483 -2.6288 0.7307 43257TIP3 OH286344 4.151 5.718 13.228 0.5343 0.2154 0.0967 43257TIP3 H186345 4.123 5.769 13.305 -1.4384 1.9498 -1.6643 43257TIP3 H286346 4.086 5.648 13.220 1.2695 -0.5414 0.4826 43258TIP3 OH286347 11.332 4.576 1.565 0.3703 -0.3461 0.3265 43258TIP3 H186348 11.367 4.590 1.477 -0.3800 0.3330 0.1292 43258TIP3 H286349 11.300 4.486 1.565 0.4539 -0.3762 -0.0614 43259TIP3 OH286350 11.003 2.837 9.185 -0.0802 0.0496 -0.5213 43259TIP3 H186351 10.923 2.805 9.143 -0.1143 -0.4889 -0.0651 43259TIP3 H286352 11.013 2.927 9.154 -1.3453 0.4210 0.1004 43260TIP3 OH286353 8.102 7.008 3.157 0.2510 0.3814 0.5434 43260TIP3 H186354 8.018 7.017 3.202 0.3958 -1.3302 1.1990 43260TIP3 H286355 8.083 7.032 3.066 -0.8620 0.3462 0.7568 43261TIP3 OH286356 9.291 2.354 3.382 0.3149 -0.1670 -0.4402 43261TIP3 H186357 9.337 2.269 3.381 -1.7768 -1.3756 -1.0129 43261TIP3 H286358 9.235 2.350 3.459 -0.7406 0.1273 -1.1688 43262TIP3 OH286359 4.210 8.461 4.888 -0.1798 0.1255 -0.1400 43262TIP3 H186360 4.185 8.529 4.826 -0.2186 -0.0922 -0.3640 43262TIP3 H286361 4.127 8.428 4.922 -0.1303 1.2314 1.1084 43263TIP3 OH286362 4.332 11.013 4.572 -0.1588 0.2175 0.5655 43263TIP3 H186363 4.415 11.034 4.616 -0.6378 1.5934 0.8481 43263TIP3 H286364 4.287 10.954 4.633 0.1959 0.2458 0.8570 43264TIP3 OH286365 10.951 10.486 2.502 -0.4747 0.2004 0.0211 43264TIP3 H186366 10.910 10.403 2.526 0.6542 -0.7436 -1.1595 43264TIP3 H286367 10.941 10.541 2.579 1.0062 -1.8953 1.8613 43265TIP3 OH286368 9.933 3.034 0.959 -0.1112 0.5318 -0.2786 43265TIP3 H186369 9.958 3.065 0.872 -0.4219 -0.4232 -0.7220 43265TIP3 H286370 9.998 3.073 1.018 0.3424 0.8607 -0.9880 43266TIP3 OH286371 11.157 2.247 10.536 -0.2162 -0.7965 -0.6026 43266TIP3 H186372 11.117 2.178 10.484 -2.0207 0.6286 -1.2124 43266TIP3 H286373 11.085 2.307 10.555 1.0543 0.3358 0.8884 43267TIP3 OH286374 8.935 2.786 13.507 -0.4596 -0.0468 -0.1116 43267TIP3 H186375 8.900 2.847 13.573 -2.0739 -2.5303 1.4980 43267TIP3 H286376 8.999 2.734 13.555 -0.6614 -1.0090 -0.8782 43268TIP3 OH286377 8.866 9.681 10.982 -0.2664 -0.4575 -0.5983 43268TIP3 H186378 8.910 9.657 10.901 1.3154 0.0236 0.0856 43268TIP3 H286379 8.874 9.603 11.038 0.4909 -0.0778 -0.1664 43269TIP3 OH286380 10.389 2.130 2.544 -0.4789 0.2664 0.1559 43269TIP3 H186381 10.468 2.179 2.520 -1.0360 0.7278 -0.7886 43269TIP3 H286382 10.408 2.096 2.632 1.1383 -0.4078 -0.4132 43270TIP3 OH286383 0.783 6.101 1.976 -0.6069 -0.2686 0.6330 43270TIP3 H186384 0.780 6.181 2.029 -0.0200 1.1540 -1.3782 43270TIP3 H286385 0.873 6.070 1.985 -0.2738 0.4418 -0.1719 43271TIP3 OH286386 10.808 9.735 3.542 0.1018 -0.1128 -0.4548 43271TIP3 H186387 10.801 9.829 3.561 -0.6445 -0.4899 1.3707 43271TIP3 H286388 10.902 9.718 3.539 0.2644 0.3957 0.9915 43272TIP3 OH286389 6.595 2.635 2.725 0.5963 0.3720 -0.1555 43272TIP3 H186390 6.538 2.559 2.719 1.9115 -0.6693 0.1956 43272TIP3 H286391 6.570 2.689 2.650 -1.1621 0.1970 0.2692 43273TIP3 OH286392 9.384 4.207 10.764 -0.6362 0.5986 -0.1478 43273TIP3 H186393 9.354 4.298 10.765 -0.9826 0.4788 0.2782 43273TIP3 H286394 9.367 4.178 10.674 -1.8540 0.5190 0.0910 43274TIP3 OH286395 8.134 0.611 12.855 0.3609 0.1195 0.1948 43274TIP3 H186396 8.057 0.647 12.810 0.7879 0.3046 -0.3874 43274TIP3 H286397 8.207 0.665 12.826 1.1446 -1.6304 -1.3031 43275TIP3 OH286398 3.289 1.955 4.279 -0.4460 0.3472 0.1095 43275TIP3 H186399 3.342 2.014 4.225 -0.8789 0.9624 0.3415 43275TIP3 H286400 3.347 1.932 4.352 0.3622 -1.0049 -0.9241 43276TIP3 OH286401 5.863 1.482 13.567 0.4340 -0.0342 -0.7374 43276TIP3 H186402 5.958 1.489 13.568 0.4466 -0.2161 -0.2757 43276TIP3 H286403 5.837 1.492 13.659 -0.2870 4.0010 -1.1759 43277TIP3 OH286404 6.855 4.607 1.160 -0.1968 -0.3512 0.7039 43277TIP3 H186405 6.802 4.596 1.238 -0.6882 -0.3075 0.3825 43277TIP3 H286406 6.878 4.700 1.158 -0.2175 -0.3452 0.7741 43278TIP3 OH286407 0.621 9.442 2.703 0.1444 -0.0666 0.2037 43278TIP3 H186408 0.578 9.519 2.665 1.2411 0.1585 -0.6038 43278TIP3 H286409 0.555 9.405 2.761 -1.0266 0.4783 -0.7327 43279TIP3 OH286410 8.057 9.197 2.212 -0.7096 0.1896 -0.0709 43279TIP3 H186411 8.112 9.138 2.264 -2.4081 -0.3327 1.2253 43279TIP3 H286412 8.085 9.182 2.122 1.3586 0.0799 0.5463 43280TIP3 OH286413 1.850 10.065 4.727 0.2503 -0.1572 -0.2771 43280TIP3 H186414 1.799 9.999 4.680 2.0046 -0.0971 -2.3940 43280TIP3 H286415 1.793 10.142 4.728 -0.6353 -0.7958 -0.4341 43281TIP3 OH286416 6.799 1.137 2.068 -0.2875 0.2186 0.1581 43281TIP3 H186417 6.793 1.205 2.134 0.4601 1.6524 -1.1878 43281TIP3 H286418 6.723 1.151 2.011 1.1656 1.5744 -1.5566 43282TIP3 OH286419 6.924 5.654 4.092 0.2001 0.4157 0.6230 43282TIP3 H186420 6.983 5.709 4.041 0.2107 0.3901 0.6074 43282TIP3 H286421 6.982 5.608 4.153 0.4132 -0.8798 -0.5095 43283TIP3 OH286422 3.652 6.146 4.772 0.5429 -0.2885 -0.0159 43283TIP3 H186423 3.570 6.109 4.804 0.4607 -1.7881 -1.8428 43283TIP3 H286424 3.718 6.081 4.795 0.9220 -0.0399 -0.3918 43284TIP3 OH286425 4.651 2.679 2.267 -0.2124 -0.3516 -0.0598 43284TIP3 H186426 4.723 2.709 2.323 -0.3394 2.9359 -1.4409 43284TIP3 H286427 4.675 2.709 2.180 -1.7802 -2.0788 -1.1639 43285TIP3 OH286428 11.098 10.361 1.152 0.2396 0.3474 0.0767 43285TIP3 H186429 11.082 10.325 1.065 -0.9635 -0.5622 0.6506 43285TIP3 H286430 11.175 10.417 1.141 1.3953 -1.3759 -1.1204 43286TIP3 OH286431 5.785 10.907 1.025 0.0068 0.0334 -0.1817 43286TIP3 H186432 5.833 10.982 0.990 1.4618 -0.4023 0.7664 43286TIP3 H286433 5.698 10.941 1.046 0.8818 1.6843 0.9696 43287TIP3 OH286434 9.861 2.057 5.519 -0.0153 0.1311 -0.3082 43287TIP3 H186435 9.886 2.122 5.454 -0.0603 -0.6102 -1.0968 43287TIP3 H286436 9.932 2.058 5.584 0.8752 -0.2601 -1.2423 43288TIP3 OH286437 6.606 10.159 13.030 0.0564 0.2163 -0.4651 43288TIP3 H186438 6.651 10.170 12.947 0.0646 -0.5217 -0.5656 43288TIP3 H286439 6.590 10.064 13.037 -0.5147 0.3415 0.0688 43289TIP3 OH286440 4.997 9.439 13.123 0.1413 -0.1200 0.2589 43289TIP3 H186441 4.985 9.373 13.191 1.8430 0.2649 0.9963 43289TIP3 H286442 4.928 9.503 13.140 0.1995 -0.3051 1.3093 43290TIP3 OH286443 4.553 4.251 2.443 0.6297 -0.3224 -0.2881 43290TIP3 H186444 4.548 4.243 2.348 1.1311 -0.9588 -0.2668 43290TIP3 H286445 4.581 4.164 2.473 2.3525 0.3857 0.2846 43291TIP3 OH286446 3.432 3.495 3.075 -0.3158 -0.0743 0.1318 43291TIP3 H186447 3.490 3.537 3.138 -0.8106 0.4017 0.2726 43291TIP3 H286448 3.344 3.504 3.112 -0.6706 0.5702 -0.8089 43292TIP3 OH286449 10.592 7.526 1.954 -0.0676 0.2236 -1.3190 43292TIP3 H186450 10.673 7.499 1.997 0.1411 2.2400 -0.3370 43292TIP3 H286451 10.561 7.448 1.909 0.1060 -1.8490 1.8759 43293TIP3 OH286452 9.736 6.660 9.909 0.5025 -0.2124 -0.2687 43293TIP3 H186453 9.792 6.709 9.849 -0.4550 0.9437 -0.2614 43293TIP3 H286454 9.769 6.570 9.906 2.0351 0.3450 -0.6108 43294TIP3 OH286455 0.675 0.293 0.743 -0.1380 0.0615 -0.4923 43294TIP3 H186456 0.643 0.383 0.729 1.6943 0.7888 -0.2710 43294TIP3 H286457 0.620 0.239 0.686 -0.8818 1.3974 -1.0890 43295TIP3 OH286458 9.071 8.597 2.122 0.3297 1.1164 -0.1839 43295TIP3 H186459 9.020 8.543 2.062 -2.2289 2.5821 0.4803 43295TIP3 H286460 9.159 8.600 2.084 0.2148 -2.2046 -0.9939 43296TIP3 OH286461 5.552 9.727 13.031 0.1671 0.0945 -0.2713 43296TIP3 H186462 5.507 9.808 13.056 -0.5550 -0.4884 0.3737 43296TIP3 H286463 5.554 9.674 13.111 1.3579 -0.2054 -0.4748 43297TIP3 OH286464 10.284 2.086 0.862 0.0998 -0.1048 -0.3822 43297TIP3 H186465 10.228 2.157 0.830 -0.2071 -0.3973 -0.5086 43297TIP3 H286466 10.227 2.034 0.918 -0.1481 -1.1712 -1.5814 43298TIP3 OH286467 2.004 10.941 9.777 1.0379 -0.2844 0.1098 43298TIP3 H186468 2.026 10.851 9.802 -1.0055 -0.5343 1.2011 43298TIP3 H286469 2.050 10.996 9.840 0.7054 -0.6715 0.7033 43299TIP3 OH286470 1.421 2.512 3.541 0.4917 -0.4262 -0.0476 43299TIP3 H186471 1.367 2.477 3.470 -0.5507 0.7711 0.1230 43299TIP3 H286472 1.456 2.434 3.585 -0.0417 -1.2091 -0.9551 43300TIP3 OH286473 6.678 1.464 3.075 -0.0672 0.1751 0.3252 43300TIP3 H186474 6.734 1.539 3.095 0.2449 -0.4456 1.8840 43300TIP3 H286475 6.713 1.429 2.993 0.1608 1.3624 -0.0983 43301TIP3 OH286476 8.669 8.699 13.161 -0.2132 0.0739 -0.1723 43301TIP3 H186477 8.657 8.607 13.187 -1.7810 0.1614 -0.4804 43301TIP3 H286478 8.581 8.737 13.165 0.1717 1.1982 -1.4410 43302TIP3 OH286479 5.927 9.041 2.364 0.0807 0.5872 0.2745 43302TIP3 H186480 5.845 9.074 2.327 -0.8169 1.7384 3.0509 43302TIP3 H286481 5.986 9.116 2.359 1.0878 -0.2497 -1.7489 43303TIP3 OH286482 11.338 8.391 12.276 -0.0812 0.0944 0.0145 43303TIP3 H186483 11.285 8.367 12.352 -0.6999 1.1689 -0.0586 43303TIP3 H286484 11.428 8.373 12.304 -0.4023 -0.8040 0.4973 43304TIP3 OH286485 0.827 10.434 12.041 0.2849 -0.6739 -0.1975 43304TIP3 H186486 0.894 10.487 11.998 0.1770 -0.9832 -0.7552 43304TIP3 H286487 0.761 10.419 11.974 -1.1937 1.0252 0.7905 43305TIP3 OH286488 10.179 5.616 13.530 -0.8235 -0.1963 -0.0844 43305TIP3 H186489 10.171 5.711 13.521 -0.7213 -0.2434 -0.7198 43305TIP3 H286490 10.270 5.603 13.557 -1.3187 -0.0085 1.8064 43306TIP3 OH286491 8.955 1.123 3.586 -0.3009 -0.1494 -0.7769 43306TIP3 H186492 8.917 1.188 3.527 0.1138 -1.0054 -2.0248 43306TIP3 H286493 9.047 1.148 3.593 -0.0718 -0.7748 -1.5102 43307TIP3 OH286494 1.670 8.963 3.212 -0.0731 -0.2054 0.1764 43307TIP3 H186495 1.721 9.008 3.279 -0.1015 -0.1072 0.1325 43307TIP3 H286496 1.735 8.935 3.147 -0.0647 -0.1565 0.1637 43308TIP3 OH286497 1.296 2.262 13.157 -0.1079 -0.0560 -0.5591 43308TIP3 H186498 1.325 2.189 13.103 -0.1975 -0.1159 -0.5261 43308TIP3 H286499 1.375 2.313 13.173 0.0549 -0.4368 -0.1346 43309TIP3 OH286500 2.923 0.713 2.251 0.2031 0.0574 0.0112 43309TIP3 H186501 2.851 0.695 2.191 -0.9904 0.0143 1.3890 43309TIP3 H286502 2.947 0.627 2.286 0.7840 0.0998 -0.2665 43310TIP3 OH286503 4.335 10.841 2.529 -0.3149 0.2409 0.2503 43310TIP3 H186504 4.273 10.768 2.537 -1.8615 1.3024 -1.2409 43310TIP3 H286505 4.371 10.832 2.441 0.8685 0.2776 0.7106 43311TIP3 OH286506 4.630 7.952 11.030 0.4414 0.8496 -0.5899 43311TIP3 H186507 4.543 7.920 11.007 0.1334 0.7821 0.6371 43311TIP3 H286508 4.626 7.970 11.124 2.1952 -0.5844 -0.1831 43312TIP3 OH286509 3.954 0.619 1.336 -0.3860 -0.3849 0.4844 43312TIP3 H186510 4.034 0.566 1.330 -0.5826 -0.6717 0.3748 43312TIP3 H286511 3.949 0.645 1.428 0.6921 0.9775 0.1856 43313TIP3 OH286512 3.368 2.923 0.167 -0.3050 0.7332 0.4918 43313TIP3 H186513 3.392 3.013 0.192 -2.1785 0.8303 2.2309 43313TIP3 H286514 3.280 2.911 0.204 -1.4321 -0.7697 -2.4249 43314TIP3 OH286515 1.259 2.523 1.178 -0.0003 0.0082 -0.1792 43314TIP3 H186516 1.324 2.580 1.138 -0.9321 1.0670 -0.2222 43314TIP3 H286517 1.177 2.544 1.133 -0.5313 -0.7486 0.4002 43315TIP3 OH286518 1.774 9.646 1.962 0.3299 -0.1928 0.4740 43315TIP3 H186519 1.709 9.716 1.968 0.5666 -0.0869 2.6109 43315TIP3 H286520 1.725 9.566 1.982 0.2505 -0.5551 -1.0485 43316TIP3 OH286521 4.413 11.226 4.936 -0.7623 -0.1311 -0.2537 43316TIP3 H186522 4.467 11.179 4.872 0.3026 -0.8382 1.0959 43316TIP3 H286523 4.369 11.157 4.986 -3.7428 0.4230 -1.8769 43317TIP3 OH286524 0.408 11.277 3.599 -0.0609 0.0361 -0.0318 43317TIP3 H186525 0.360 11.271 3.517 0.3518 -0.7884 -0.2316 43317TIP3 H286526 0.342 11.298 3.665 -0.0792 2.8610 -0.8569 43318TIP3 OH286527 1.191 7.721 4.281 0.0081 -0.1190 -0.6784 43318TIP3 H186528 1.146 7.769 4.351 2.0136 0.4717 0.2799 43318TIP3 H286529 1.169 7.769 4.201 -0.4995 0.5536 -0.1451 43319TIP3 OH286530 10.479 5.401 4.560 0.3357 -0.1883 -1.0501 43319TIP3 H186531 10.486 5.323 4.617 3.3971 0.0215 -0.9600 43319TIP3 H286532 10.415 5.376 4.494 -0.3016 -2.0054 0.1497 43320TIP3 OH286533 0.507 10.582 2.054 0.3392 -0.0772 -0.6113 43320TIP3 H186534 0.534 10.672 2.035 0.9545 -0.3077 -0.8790 43320TIP3 H286535 0.498 10.579 2.149 -1.4230 0.7284 -0.7098 43321TIP3 OH286536 9.010 5.283 1.190 0.1478 -0.1823 0.2225 43321TIP3 H186537 9.036 5.277 1.098 1.3013 -2.2020 0.6053 43321TIP3 H286538 9.068 5.220 1.235 -0.9431 0.1424 2.1941 43322TIP3 OH286539 4.590 10.174 3.627 -0.1759 0.4426 -0.2419 43322TIP3 H186540 4.529 10.246 3.638 -0.7926 -0.2592 1.0840 43322TIP3 H286541 4.672 10.216 3.600 -0.8233 1.5167 -0.5974 43323TIP3 OH286542 4.244 2.408 0.727 0.1192 -0.0994 0.1789 43323TIP3 H186543 4.256 2.323 0.685 -1.1856 0.1665 -0.7812 43323TIP3 H286544 4.302 2.467 0.680 -0.9703 0.0921 -0.9622 43324TIP3 OH286545 10.930 10.727 12.939 -0.2278 -0.1391 0.0427 43324TIP3 H186546 10.947 10.766 13.025 2.2649 1.3472 -1.0309 43324TIP3 H286547 10.837 10.703 12.942 -0.6668 1.4995 2.5004 43325TIP3 OH286548 5.877 6.501 3.841 0.0043 -0.2543 0.3827 43325TIP3 H186549 5.809 6.458 3.893 -0.4467 0.8677 0.7427 43325TIP3 H286550 5.959 6.474 3.882 -0.2460 -0.9847 0.4299 43326TIP3 OH286551 2.750 8.798 4.149 -0.7151 -0.1690 0.1527 43326TIP3 H186552 2.786 8.744 4.079 0.5532 -0.4128 0.9611 43326TIP3 H286553 2.826 8.825 4.200 -1.3788 1.9609 0.0857 43327TIP3 OH286554 5.838 0.897 1.719 -0.2053 0.5580 0.5064 43327TIP3 H186555 5.882 0.925 1.799 -1.6390 0.6560 1.2868 43327TIP3 H286556 5.761 0.850 1.749 0.2878 -1.2198 -0.8191 43328TIP3 OH286557 4.758 2.230 3.211 0.6119 0.2505 0.1796 43328TIP3 H186558 4.676 2.274 3.235 1.3490 1.3121 0.8136 43328TIP3 H286559 4.745 2.140 3.239 0.0683 0.6504 1.2807 43329TIP3 OH286560 7.780 7.553 0.558 -0.0707 -0.2341 0.2053 43329TIP3 H186561 7.786 7.558 0.463 2.8840 -0.9607 0.2492 43329TIP3 H286562 7.686 7.552 0.577 -0.7273 0.1355 -2.6597 43330TIP3 OH286563 0.965 1.270 1.511 -0.2601 -0.2917 0.1603 43330TIP3 H186564 0.966 1.335 1.581 1.5840 -1.9241 1.7439 43330TIP3 H286565 0.921 1.194 1.549 1.0682 -1.3238 -0.2918 43331TIP3 OH286566 0.966 1.032 4.957 -0.1236 0.2253 0.7156 43331TIP3 H186567 0.997 0.970 4.892 -0.6726 0.3258 0.3608 43331TIP3 H286568 1.009 1.115 4.934 -3.0466 1.2219 -1.7618 43332TIP3 OH286569 8.633 11.143 3.668 -0.0552 -0.3824 -0.0474 43332TIP3 H186570 8.649 11.101 3.753 -2.7243 -1.7373 -0.1264 43332TIP3 H286571 8.539 11.158 3.665 0.3019 2.2540 -1.6674 43333TIP3 OH286572 10.603 0.352 12.511 -0.0380 -0.3838 -0.2223 43333TIP3 H186573 10.527 0.381 12.460 -1.0621 1.7067 2.2394 43333TIP3 H286574 10.622 0.265 12.478 -1.7453 0.1131 -2.8344 43334TIP3 OH286575 9.210 10.640 10.774 0.1029 0.3241 -0.3950 43334TIP3 H186576 9.250 10.603 10.852 0.0015 -0.5743 -0.7573 43334TIP3 H286577 9.277 10.699 10.739 0.8191 -0.5676 -0.5669 43335TIP3 OH286578 0.050 1.872 9.528 -0.0880 -0.0181 0.7125 43335TIP3 H186579 -0.006 1.845 9.601 -2.5454 1.9440 -0.3082 43335TIP3 H286580 0.046 1.967 9.529 -1.0629 0.0850 -2.5126 43336TIP3 OH286581 11.225 1.340 4.236 -0.5194 0.4917 -0.0707 43336TIP3 H186582 11.230 1.278 4.309 0.2452 1.4987 0.7657 43336TIP3 H286583 11.266 1.420 4.270 1.3687 0.4843 -2.1335 43337TIP3 OH286584 6.929 6.423 4.346 -0.2276 -0.5167 0.0952 43337TIP3 H186585 6.970 6.402 4.430 -2.1793 -0.6732 1.0468 43337TIP3 H286586 6.851 6.473 4.368 1.3893 3.2577 -1.8743 43338TIP3 OH286587 5.228 3.486 13.460 -0.2470 -0.1038 -0.3188 43338TIP3 H186588 5.190 3.436 13.387 1.7018 -2.4826 0.1603 43338TIP3 H286589 5.155 3.499 13.520 -0.8877 -2.5238 -0.4473 43339TIP3 OH286590 8.710 1.817 3.670 -0.3064 -0.7482 0.1425 43339TIP3 H186591 8.728 1.723 3.665 -0.2558 -0.7382 0.1311 43339TIP3 H286592 8.653 1.835 3.596 0.3911 -0.6067 -0.3680 43340TIP3 OH286593 11.185 11.095 11.983 -0.0486 0.3954 0.3190 43340TIP3 H186594 11.227 11.041 12.050 -0.4846 0.0785 0.3400 43340TIP3 H286595 11.228 11.180 11.989 3.0808 -0.8260 -1.9227 43341TIP3 OH286596 8.978 4.193 0.132 -0.1686 -0.6772 -0.4540 43341TIP3 H186597 8.981 4.269 0.190 -0.3996 0.0533 -1.3874 43341TIP3 H286598 9.069 4.176 0.109 -0.1885 -0.1398 -0.9361 43342TIP3 OH286599 3.762 8.659 2.261 -0.0664 -0.4115 -0.0326 43342TIP3 H186600 3.710 8.584 2.289 1.4344 -1.2122 0.7732 43342TIP3 H286601 3.723 8.687 2.179 -0.3222 -2.4649 -0.6653 43343TIP3 OH286602 4.896 4.761 3.411 0.0233 0.0170 -0.2817 43343TIP3 H186603 4.833 4.824 3.376 -1.0296 0.8340 2.7695 43343TIP3 H286604 4.982 4.798 3.391 -0.5614 1.7939 0.3224 43344TIP3 OH286605 3.478 3.281 2.025 -0.3453 0.5455 0.8938 43344TIP3 H186606 3.498 3.238 2.108 -1.5567 0.3575 1.1086 43344TIP3 H286607 3.413 3.224 1.984 -0.5971 1.2195 0.3454 43345TIP3 OH286608 5.895 0.433 1.621 0.2921 -0.1427 -0.3411 43345TIP3 H186609 5.920 0.341 1.628 -2.0396 -0.7361 1.4963 43345TIP3 H286610 5.889 0.463 1.712 -0.3738 1.4247 -0.8661 43346TIP3 OH286611 2.266 9.213 5.231 -0.0291 -1.0628 -0.0223 43346TIP3 H186612 2.281 9.294 5.182 -0.3709 -2.2023 -2.1121 43346TIP3 H286613 2.196 9.235 5.292 0.6197 0.4853 0.2301 43347TIP3 OH286614 3.247 6.839 1.970 0.4395 -0.5332 -0.4018 43347TIP3 H186615 3.236 6.764 2.028 -1.0683 -1.1453 -1.4105 43347TIP3 H286616 3.213 6.913 2.021 0.6204 -0.7801 0.0834 43348TIP3 OH286617 8.821 9.249 2.720 -1.3887 -0.2179 0.7122 43348TIP3 H186618 8.783 9.310 2.782 0.7117 2.8357 -0.7534 43348TIP3 H286619 8.855 9.304 2.649 1.1319 -3.0205 -0.5154 43349TIP3 OH286620 5.604 4.273 3.749 0.0820 -0.2202 0.2814 43349TIP3 H186621 5.654 4.289 3.829 -0.9140 1.3137 0.6596 43349TIP3 H286622 5.620 4.351 3.695 -1.8310 0.3214 0.4203 43350TIP3 OH286623 8.244 6.831 12.746 0.1291 -0.1583 0.3294 43350TIP3 H186624 8.245 6.925 12.765 1.6248 -0.4494 1.9558 43350TIP3 H286625 8.327 6.799 12.781 -0.0399 -1.9865 -0.8174 43351TIP3 OH286626 1.144 4.727 2.759 -0.2460 -0.6654 0.1327 43351TIP3 H186627 1.192 4.645 2.766 0.0252 -0.4558 0.8386 43351TIP3 H286628 1.057 4.708 2.794 -0.4269 -0.8447 -0.4137 43352TIP3 OH286629 3.208 3.743 2.582 0.1660 0.3009 -0.8078 43352TIP3 H186630 3.301 3.728 2.599 0.2469 0.9846 -0.6064 43352TIP3 H286631 3.205 3.767 2.489 0.1382 -0.1389 -0.9205 43353TIP3 OH286632 1.988 10.909 1.756 -0.3598 -0.7730 -0.1317 43353TIP3 H186633 1.948 10.956 1.683 -0.8342 -1.7474 -0.5136 43353TIP3 H286634 2.067 10.869 1.719 -0.1947 -0.6482 0.0808 43354TIP3 OH286635 8.732 9.361 4.100 0.3813 0.0831 -0.3898 43354TIP3 H186636 8.759 9.447 4.132 0.4753 -0.4799 1.0696 43354TIP3 H286637 8.776 9.298 4.156 -3.2532 -0.8968 1.6715 43355TIP3 OH286638 1.148 5.207 1.435 -0.2518 0.1316 0.8195 43355TIP3 H186639 1.198 5.128 1.454 2.2218 1.1391 -0.9742 43355TIP3 H286640 1.193 5.276 1.484 -1.2303 0.7591 0.8707 43356TIP3 OH286641 0.351 6.843 0.955 -0.1726 -0.1120 0.2012 43356TIP3 H186642 0.426 6.795 0.989 0.4320 1.3299 0.9660 43356TIP3 H286643 0.285 6.775 0.938 0.4035 -1.1592 1.8798 43357TIP3 OH286644 10.572 4.670 3.105 0.0879 -0.4350 0.0970 43357TIP3 H186645 10.606 4.634 3.187 -0.1899 0.0427 0.4233 43357TIP3 H286646 10.497 4.724 3.131 1.0944 1.1976 -0.2866 43358TIP3 OH286647 6.819 5.206 0.604 -0.7912 -0.2469 -0.2173 43358TIP3 H186648 6.829 5.298 0.629 0.9185 -0.4254 -0.1765 43358TIP3 H286649 6.725 5.190 0.612 -1.0765 1.3903 0.1283 43359TIP3 OH286650 11.417 5.970 3.102 0.0670 0.2058 -0.1317 43359TIP3 H186651 11.428 5.875 3.109 -2.3971 -0.0999 0.6617 43359TIP3 H286652 11.340 5.981 3.046 0.1932 1.7344 -0.0543 43360TIP3 OH286653 0.924 1.321 11.892 -0.3389 -0.4472 0.2136 43360TIP3 H186654 0.935 1.278 11.976 -1.9226 -1.8211 -0.2303 43360TIP3 H286655 0.900 1.251 11.832 -0.8838 0.7476 -1.0129 43361TIP3 OH286656 6.403 6.258 9.207 0.1151 -0.1569 -0.1471 43361TIP3 H186657 6.320 6.273 9.253 0.5990 -1.9771 1.4636 43361TIP3 H286658 6.458 6.332 9.234 -0.2106 -0.2270 0.7403 43362TIP3 OH286659 10.909 10.596 2.773 0.6413 -0.5810 -0.2043 43362TIP3 H186660 10.925 10.527 2.838 0.5855 -1.1735 -0.8054 43362TIP3 H286661 10.980 10.659 2.786 0.8799 -0.9186 0.1401 43363TIP3 OH286662 0.535 7.644 13.225 -0.0465 0.1498 0.4451 43363TIP3 H186663 0.517 7.717 13.166 -1.3995 0.1941 0.8629 43363TIP3 H286664 0.568 7.685 13.305 -0.9888 0.3539 0.7511 43364TIP3 OH286665 9.293 10.414 3.834 -0.1700 -0.2336 0.0922 43364TIP3 H186666 9.356 10.350 3.868 1.2394 -0.2397 -2.3067 43364TIP3 H286667 9.221 10.411 3.896 1.6658 -1.0814 2.3569 43365TIP3 OH286668 3.545 10.192 1.120 0.4627 -0.2790 -0.4333 43365TIP3 H186669 3.546 10.097 1.113 0.6081 -0.2033 -1.8119 43365TIP3 H286670 3.631 10.215 1.155 0.6222 -0.6380 -0.5887 43366TIP3 OH286671 4.582 11.489 11.096 -0.5052 0.3510 0.3906 43366TIP3 H186672 4.526 11.488 11.018 0.8814 -1.0859 -0.6378 43366TIP3 H286673 4.610 11.398 11.106 1.3842 0.9758 1.0616 43367TIP3 OH286674 8.797 8.544 12.701 0.6484 -0.6483 0.1150 43367TIP3 H186675 8.817 8.619 12.757 -2.2525 0.5154 -0.2270 43367TIP3 H286676 8.873 8.538 12.642 0.2647 3.3619 -1.1401 43368TIP3 OH286677 4.358 8.985 2.137 0.8338 -0.1044 0.0514 43368TIP3 H186678 4.359 9.038 2.217 1.2372 0.1149 -0.0994 43368TIP3 H286679 4.363 9.048 2.066 -3.7814 0.1209 -0.3881 43369TIP3 OH286680 2.304 9.302 4.367 0.0573 -0.1813 -0.4160 43369TIP3 H186681 2.282 9.308 4.274 1.8672 -0.6815 -0.9180 43369TIP3 H286682 2.237 9.244 4.404 -2.6818 2.6371 -0.6437 43370TIP3 OH286683 9.548 2.748 3.064 0.1270 -0.0379 -1.0320 43370TIP3 H186684 9.469 2.797 3.044 0.4322 0.2011 -1.6963 43370TIP3 H286685 9.547 2.737 3.159 0.3923 1.8554 -0.7669 43371TIP3 OH286686 7.528 2.542 13.547 0.0173 0.0078 0.2880 43371TIP3 H186687 7.528 2.490 13.627 -0.1077 -0.6497 -0.1252 43371TIP3 H286688 7.607 2.514 13.500 -1.0672 -1.2908 -0.8528 43372TIP3 OH286689 2.418 2.980 4.221 0.4262 0.0587 0.2968 43372TIP3 H186690 2.357 2.912 4.249 -1.0360 0.4988 -1.6635 43372TIP3 H286691 2.476 2.936 4.158 3.2790 -0.7573 3.2056 43373TIP3 OH286692 3.904 5.138 13.595 0.2365 0.3079 0.5251 43373TIP3 H186693 3.977 5.118 13.653 -0.0454 -0.4929 0.6152 43373TIP3 H286694 3.830 5.090 13.632 -0.3348 1.0770 0.4125 43374TIP3 OH286695 3.644 2.626 3.793 -0.2210 -0.5693 0.0925 43374TIP3 H186696 3.597 2.549 3.762 -1.2005 0.0601 -0.0033 43374TIP3 H286697 3.645 2.617 3.889 -1.6442 0.0374 0.1792 43375TIP3 OH286698 4.734 2.626 5.119 0.7218 0.6978 -0.3480 43375TIP3 H186699 4.741 2.547 5.066 1.3995 1.5458 -1.5852 43375TIP3 H286700 4.640 2.637 5.135 0.4566 0.6073 -1.7067 43376TIP3 OH286701 0.792 7.859 3.181 -0.1319 -0.5258 0.5100 43376TIP3 H186702 0.847 7.927 3.141 -1.5423 -0.2942 -1.1779 43376TIP3 H286703 0.841 7.778 3.170 -0.2549 -0.3828 -1.3350 43377TIP3 OH286704 9.779 6.535 10.377 -0.3851 0.1187 -0.0201 43377TIP3 H186705 9.772 6.627 10.400 -2.0384 -0.2139 0.9207 43377TIP3 H286706 9.692 6.499 10.391 0.4237 -1.7854 0.5158 43378TIP3 OH286707 9.623 8.135 3.181 -0.0703 -0.0948 -0.2835 43378TIP3 H186708 9.672 8.102 3.256 -0.3011 0.4368 0.1037 43378TIP3 H286709 9.591 8.220 3.208 0.6737 0.5504 -1.3306 43379TIP3 OH286710 3.322 5.056 3.247 0.2174 0.4002 -0.5193 43379TIP3 H186711 3.349 4.986 3.307 0.3994 -0.6925 -1.8162 43379TIP3 H286712 3.392 5.121 3.253 -0.1629 0.7039 1.0325 43380TIP3 OH286713 3.268 2.405 10.588 -0.5935 -0.1049 -0.6550 43380TIP3 H186714 3.337 2.416 10.522 -1.3432 0.1305 -1.4274 43380TIP3 H286715 3.304 2.342 10.650 0.7750 0.9118 -0.3809 43381TIP3 OH286716 8.421 10.961 4.808 -0.0120 0.0047 -0.2214 43381TIP3 H186717 8.370 10.880 4.799 -0.6159 0.1453 1.6038 43381TIP3 H286718 8.507 10.932 4.838 0.0745 -0.0151 -0.4829 43382TIP3 OH286719 1.986 11.423 1.034 0.5294 -0.0629 -0.1596 43382TIP3 H186720 1.994 11.501 0.978 -0.8093 0.0351 -0.2677 43382TIP3 H286721 2.049 11.437 1.104 2.0374 -0.0482 -1.4764 43383TIP3 OH286722 5.608 7.457 1.807 0.2627 -0.2493 -0.4851 43383TIP3 H186723 5.570 7.422 1.888 -0.3656 0.0908 -0.6211 43383TIP3 H286724 5.574 7.400 1.738 0.5352 -0.3427 -0.5409 43384TIP3 OH286725 3.600 0.530 3.015 0.9143 0.0637 -0.1921 43384TIP3 H186726 3.539 0.568 3.079 -1.4049 -0.3576 -1.9978 43384TIP3 H286727 3.620 0.602 2.956 0.1230 -0.3887 -1.0332 43385TIP3 OH286728 8.431 9.530 1.173 -0.5110 0.1319 0.3858 43385TIP3 H186729 8.467 9.441 1.168 -1.9185 -0.3899 -1.0441 43385TIP3 H286730 8.337 9.517 1.181 -0.5784 1.4872 2.8554 43386TIP3 OH286731 3.966 0.240 13.201 -0.6845 -0.4150 0.0158 43386TIP3 H186732 4.060 0.258 13.192 -0.7944 -0.4769 -1.5305 43386TIP3 H286733 3.930 0.257 13.114 -2.2333 0.2358 0.7527 43387TIP3 OH286734 5.534 7.151 13.508 0.9033 0.3856 -0.1863 43387TIP3 H186735 5.513 7.077 13.565 -0.5315 1.7673 1.1374 43387TIP3 H286736 5.570 7.217 13.566 3.8765 0.1662 -1.6153 43388TIP3 OH286737 3.809 9.758 11.151 0.9795 -0.3062 -0.1001 43388TIP3 H186738 3.828 9.847 11.179 1.2741 -0.6197 0.7378 43388TIP3 H286739 3.893 9.724 11.120 1.1344 -0.6730 0.6947 43389TIP3 OH286740 0.583 0.821 3.322 0.4257 0.1636 0.3583 43389TIP3 H186741 0.664 0.772 3.304 0.5785 0.6951 -0.4869 43389TIP3 H286742 0.614 0.907 3.350 0.1614 0.4147 -0.1048 43390TIP3 OH286743 6.693 4.383 10.252 -0.3512 -0.2285 0.7885 43390TIP3 H186744 6.597 4.390 10.252 -0.1994 2.7493 0.1128 43390TIP3 H286745 6.716 4.366 10.161 -0.1801 -0.0728 0.8026 43391TIP3 OH286746 2.802 5.811 4.364 -0.6719 -0.0374 0.0679 43391TIP3 H186747 2.796 5.891 4.311 1.9850 1.2356 1.4967 43391TIP3 H286748 2.896 5.798 4.377 -1.1236 -2.2155 1.6568 43392TIP3 OH286749 3.761 8.689 12.789 -0.1183 -0.5246 -0.0136 43392TIP3 H186750 3.805 8.679 12.873 -0.3776 1.2715 0.3614 43392TIP3 H286751 3.668 8.698 12.812 -0.2345 -0.4113 -0.5192 43393TIP3 OH286752 2.212 10.076 3.269 0.2031 -0.1874 0.2271 43393TIP3 H186753 2.138 10.024 3.300 0.3873 -0.1867 0.6695 43393TIP3 H286754 2.172 10.154 3.230 -0.0499 -0.4263 0.0070 43394TIP3 OH286755 3.296 6.773 4.605 0.0011 -0.4653 0.2617 43394TIP3 H186756 3.323 6.863 4.590 0.6083 -0.4056 1.5238 43394TIP3 H286757 3.257 6.774 4.693 0.4672 -1.5022 0.4963 43395TIP3 OH286758 5.817 8.244 13.622 0.4676 0.4895 0.8929 43395TIP3 H186759 5.881 8.312 13.602 0.7301 -0.6722 -3.0535 43395TIP3 H286760 5.741 8.266 13.568 -0.3766 -1.0406 1.4022 43396TIP3 OH286761 7.279 9.090 3.591 -0.3265 -0.1479 0.5546 43396TIP3 H186762 7.202 9.058 3.637 -0.5956 0.5145 0.5894 43396TIP3 H286763 7.248 9.170 3.547 0.0297 -0.5228 -0.4156 43397TIP3 OH286764 5.961 5.299 2.200 0.1102 0.0644 -0.2641 43397TIP3 H186765 5.889 5.244 2.169 0.7539 -0.0370 -1.6948 43397TIP3 H286766 6.030 5.237 2.223 -0.5165 0.1187 1.9125 43398TIP3 OH286767 2.716 10.805 1.735 0.2033 -0.1103 -0.7469 43398TIP3 H186768 2.681 10.876 1.788 0.7215 1.7080 -2.7437 43398TIP3 H286769 2.640 10.750 1.714 -0.3321 0.2725 0.1362 43399TIP3 OH286770 5.448 5.305 1.859 -0.2582 0.1937 -0.0298 43399TIP3 H186771 5.494 5.293 1.776 -0.6942 -0.2483 -0.2121 43399TIP3 H286772 5.405 5.390 1.851 -0.3686 0.1131 -0.2937 43400TIP3 OH286773 0.064 0.843 3.794 0.0258 -0.2295 0.0173 43400TIP3 H186774 0.131 0.852 3.727 -0.7288 -0.5238 -0.8058 43400TIP3 H286775 0.097 0.892 3.869 0.4644 0.9011 -0.8945 43401TIP3 OH286776 8.507 5.581 10.895 0.2115 0.5060 0.7777 43401TIP3 H186777 8.592 5.617 10.921 0.1304 0.1646 1.5360 43401TIP3 H286778 8.505 5.494 10.935 0.2787 -0.2370 -0.7524 43402TIP3 OH286779 2.377 5.204 4.382 -0.0549 -0.1124 0.0865 43402TIP3 H186780 2.394 5.150 4.305 2.4511 1.1044 -0.2971 43402TIP3 H286781 2.403 5.150 4.456 1.1797 0.0485 -0.2101 43403TIP3 OH286782 10.558 0.776 2.047 -0.3048 0.3014 0.2564 43403TIP3 H186783 10.587 0.859 2.085 -0.0047 -0.1308 0.9880 43403TIP3 H286784 10.560 0.714 2.120 1.0026 -0.7261 -0.5970 43404TIP3 OH286785 0.566 2.086 4.727 -0.1525 -0.2820 0.0955 43404TIP3 H186786 0.564 2.176 4.760 -0.1332 0.1211 -0.9481 43404TIP3 H286787 0.480 2.075 4.686 -0.8861 -1.4010 1.8562 43405TIP3 OH286788 4.545 5.431 12.207 0.0871 0.2465 -0.3404 43405TIP3 H186789 4.498 5.405 12.127 0.4191 -0.3066 -0.3627 43405TIP3 H286790 4.626 5.380 12.204 -0.5447 -0.9030 1.0817 43406TIP3 OH286791 2.490 10.156 10.719 0.2667 0.5717 0.2989 43406TIP3 H186792 2.401 10.189 10.735 0.5458 1.4823 0.0428 43406TIP3 H286793 2.547 10.231 10.737 0.9285 0.2242 -0.2900 43407TIP3 OH286794 1.673 0.509 4.412 -0.0180 -0.0187 -0.0564 43407TIP3 H186795 1.680 0.422 4.451 0.0762 -0.3623 -0.8123 43407TIP3 H286796 1.579 0.528 4.412 0.1238 1.1025 2.6581 43408TIP3 OH286797 0.641 8.711 2.607 0.0629 -0.1215 -1.0809 43408TIP3 H186798 0.592 8.629 2.601 -0.8162 0.3856 -0.9520 43408TIP3 H286799 0.732 8.685 2.592 -0.1955 -1.1253 -0.9930 43409TIP3 OH286800 0.140 6.927 3.508 -0.1796 0.0233 0.5705 43409TIP3 H186801 0.232 6.901 3.517 0.4632 0.7377 -2.6229 43409TIP3 H286802 0.144 7.021 3.490 -1.4009 -0.1473 -0.7985 43410TIP3 OH286803 4.073 2.923 2.237 -0.2746 -0.0633 -0.1360 43410TIP3 H186804 4.071 3.018 2.221 0.8955 -0.0663 -0.4099 43410TIP3 H286805 4.121 2.887 2.162 0.9927 -0.6316 0.8979 43411TIP3 OH286806 4.626 3.768 3.160 0.5582 -0.1716 -0.5646 43411TIP3 H186807 4.652 3.680 3.186 1.3458 0.6236 1.5268 43411TIP3 H286808 4.532 3.772 3.178 -0.0306 -1.2739 -2.9260 43412TIP3 OH286809 6.077 4.186 1.636 0.1142 0.2934 -0.7551 43412TIP3 H186810 5.995 4.170 1.590 -0.5687 -0.0881 0.5387 43412TIP3 H286811 6.058 4.258 1.696 0.0954 -1.1037 1.0075 43413TIP3 OH286812 8.230 11.456 2.177 0.6207 0.9632 0.2158 43413TIP3 H186813 8.207 11.383 2.118 -0.0926 0.8425 0.6293 43413TIP3 H286814 8.257 11.413 2.258 2.1693 1.1148 -0.1905 43414TIP3 OH286815 7.150 9.328 11.651 -0.0234 -0.2845 0.6606 43414TIP3 H186816 7.137 9.269 11.725 -1.5899 -0.3844 0.3260 43414TIP3 H286817 7.092 9.295 11.583 1.6824 -0.4448 -0.8011 43415TIP3 OH286818 9.520 7.861 3.544 -0.1364 -0.0296 -0.5601 43415TIP3 H186819 9.545 7.820 3.461 0.7890 0.2846 -0.4430 43415TIP3 H286820 9.578 7.822 3.608 -0.0907 0.5574 -0.2421 43416TIP3 OH286821 1.605 3.443 12.252 -0.0676 -0.1629 0.2992 43416TIP3 H186822 1.577 3.393 12.328 2.1696 -0.4209 1.0182 43416TIP3 H286823 1.680 3.395 12.218 0.0729 0.9229 -0.9963 43417TIP3 OH286824 4.526 2.742 2.715 -0.1101 -0.8202 -0.2863 43417TIP3 H186825 4.567 2.786 2.789 -0.1447 0.7313 -1.1517 43417TIP3 H286826 4.450 2.697 2.753 -0.2396 0.0998 0.5834 43418TIP3 OH286827 1.245 11.371 1.606 -0.0736 -0.1942 0.0255 43418TIP3 H186828 1.301 11.448 1.600 -0.6747 0.3679 1.1790 43418TIP3 H286829 1.291 11.304 1.556 1.4056 0.3675 0.5687 43419TIP3 OH286830 0.027 9.848 4.160 0.2942 0.8094 0.0842 43419TIP3 H186831 -0.046 9.823 4.102 0.4474 -0.4476 0.3970 43419TIP3 H286832 0.019 9.943 4.169 -0.9820 0.7654 -0.3285 43420TIP3 OH286833 1.046 8.232 2.816 -0.4217 -0.2565 0.4528 43420TIP3 H186834 1.093 8.202 2.894 -2.3232 0.3649 1.9330 43420TIP3 H286835 0.975 8.286 2.851 -0.6161 1.0712 -1.8068 43421TIP3 OH286836 9.161 9.343 4.549 -0.5700 0.0259 -0.0831 43421TIP3 H186837 9.121 9.256 4.547 0.6216 -0.5471 0.0605 43421TIP3 H286838 9.198 9.355 4.462 -0.0289 0.0406 0.1456 43422TIP3 OH286839 4.502 4.517 1.926 0.2419 0.1764 -0.2092 43422TIP3 H186840 4.462 4.570 1.994 2.8801 2.3996 -0.2285 43422TIP3 H286841 4.569 4.466 1.971 1.5471 1.1567 -0.9517 43423TIP3 OH286842 2.751 3.942 3.048 0.0175 0.5018 0.1001 43423TIP3 H186843 2.828 3.887 3.064 -0.2522 -0.0814 -0.5321 43423TIP3 H286844 2.748 4.002 3.122 3.0676 2.8746 -1.4897 43424TIP3 OH286845 9.467 0.528 2.533 0.0362 -0.7273 -0.6332 43424TIP3 H186846 9.449 0.448 2.484 0.4383 -0.5644 -1.0520 43424TIP3 H286847 9.550 0.560 2.498 0.7147 -1.0108 0.6826 43425TIP3 OH286848 11.534 5.204 1.895 -0.3842 0.1557 0.1710 43425TIP3 H186849 11.620 5.234 1.866 -0.9080 0.7949 -0.7705 43425TIP3 H286850 11.485 5.284 1.912 -1.1773 -0.1853 -0.4711 43426TIP3 OH286851 7.699 3.577 3.052 -0.2029 -0.0747 -0.1755 43426TIP3 H186852 7.727 3.631 3.126 0.1175 -2.2337 1.3582 43426TIP3 H286853 7.765 3.593 2.984 0.4863 0.6322 0.6442 43427TIP3 OH286854 5.701 5.504 0.529 0.0586 0.2985 -0.0889 43427TIP3 H186855 5.639 5.454 0.475 -0.2498 -0.0376 0.5580 43427TIP3 H286856 5.787 5.467 0.508 0.1910 1.4771 -1.7807 43428TIP3 OH286857 6.968 8.275 1.767 -0.1392 0.0735 0.7584 43428TIP3 H186858 6.944 8.245 1.679 -0.2653 -0.2117 0.8866 43428TIP3 H286859 7.063 8.263 1.771 -0.2332 -0.7069 0.9447 43429TIP3 OH286860 1.861 1.581 1.226 0.1792 -0.0403 0.5810 43429TIP3 H186861 1.872 1.503 1.171 2.1616 -0.0678 0.9403 43429TIP3 H286862 1.848 1.653 1.163 -0.0634 -0.4298 0.1835 43430TIP3 OH286863 1.630 10.071 4.051 -0.0213 -0.1654 0.1898 43430TIP3 H186864 1.564 10.132 4.082 -0.8869 -0.8149 -0.3407 43430TIP3 H286865 1.624 10.077 3.955 1.4215 0.5438 0.1104 43431TIP3 OH286866 11.432 6.591 4.408 -0.5079 -0.1024 -0.3415 43431TIP3 H186867 11.522 6.579 4.438 -0.7509 1.9746 1.5025 43431TIP3 H286868 11.435 6.570 4.315 2.3676 1.7499 -0.8029 43432TIP3 OH286869 6.114 11.525 12.143 -0.3657 -0.3275 -0.3371 43432TIP3 H186870 6.148 11.486 12.063 1.4246 -0.6782 0.5548 43432TIP3 H286871 6.064 11.455 12.185 0.6410 -0.8611 -0.0197 43433TIP3 OH286872 10.288 9.111 11.997 0.0172 -0.3136 0.2235 43433TIP3 H186873 10.281 9.165 11.919 -2.1958 -1.2324 -0.2918 43433TIP3 H286874 10.208 9.131 12.047 0.9099 -0.4741 1.7658 43434TIP3 OH286875 9.559 10.531 4.043 -0.0252 -0.0734 0.3677 43434TIP3 H186876 9.653 10.513 4.047 -0.0679 -0.6020 -0.6720 43434TIP3 H286877 9.517 10.446 4.050 -0.6107 0.3613 4.0333 43435TIP3 OH286878 0.529 1.346 1.401 1.0063 -0.8329 0.1939 43435TIP3 H186879 0.519 1.271 1.459 2.0491 -1.6411 -0.6387 43435TIP3 H286880 0.442 1.358 1.363 1.0386 -2.2181 -0.3699 43436TIP3 OH286881 1.936 3.910 1.176 0.6315 0.0230 0.2566 43436TIP3 H186882 1.862 3.852 1.190 1.0317 -0.9610 -1.4378 43436TIP3 H286883 1.899 3.984 1.127 0.5457 0.0745 0.4015 43437TIP3 OH286884 0.862 0.937 12.446 -0.1140 0.5783 -0.5048 43437TIP3 H186885 0.775 0.952 12.484 -0.0902 0.4072 -0.3803 43437TIP3 H286886 0.895 0.860 12.493 0.3368 0.9858 -0.1532 43438TIP3 OH286887 8.036 2.924 1.912 0.5623 -0.3573 -0.3999 43438TIP3 H186888 8.061 2.953 1.824 0.7639 -0.5295 -0.3984 43438TIP3 H286889 8.108 2.868 1.941 0.4696 -0.3483 -0.1474 43439TIP3 OH286890 5.363 2.099 4.040 -0.7157 -0.0579 -0.1035 43439TIP3 H186891 5.350 2.126 4.131 0.6983 1.3012 -0.2607 43439TIP3 H286892 5.433 2.034 4.045 -1.1737 -0.5617 -0.1586 43440TIP3 OH286893 2.112 9.329 0.522 -0.1195 0.2728 0.4821 43440TIP3 H186894 2.034 9.356 0.571 -0.4363 2.4794 -1.0847 43440TIP3 H286895 2.167 9.286 0.587 -1.5960 0.8214 2.1875 43441TIP3 OH286896 4.662 4.216 3.562 0.3468 -0.1709 0.1990 43441TIP3 H186897 4.752 4.217 3.532 0.1116 4.1514 -0.9759 43441TIP3 H286898 4.653 4.293 3.617 -2.6978 -0.2489 0.0179 43442TIP3 OH286899 7.968 9.867 4.357 0.0428 0.5056 1.0147 43442TIP3 H186900 8.030 9.878 4.285 0.0835 -0.2479 0.9242 43442TIP3 H286901 8.021 9.828 4.427 -0.5795 -1.3940 0.4942 43443TIP3 OH286902 0.176 7.939 0.077 0.1532 0.1294 -0.0013 43443TIP3 H186903 0.218 8.003 0.020 -0.1559 -0.0422 -0.4292 43443TIP3 H286904 0.091 7.921 0.035 0.3327 -0.7363 -0.0184 43444TIP3 OH286905 8.710 11.104 1.517 -0.6319 -0.0120 -0.3528 43444TIP3 H186906 8.659 11.042 1.465 -0.3860 -0.4846 -0.0401 43444TIP3 H286907 8.755 11.158 1.453 -2.1051 0.9242 -0.6479 43445TIP3 OH286908 0.176 4.635 1.584 0.1089 0.1659 0.2438 43445TIP3 H186909 0.262 4.647 1.545 1.2715 -2.1588 1.8445 43445TIP3 H286910 0.120 4.610 1.512 1.4543 -1.0022 -0.4371 43446TIP3 OH286911 2.210 6.533 1.843 -0.0051 -0.1382 -0.3217 43446TIP3 H186912 2.261 6.604 1.881 -0.3260 -0.4482 0.7211 43446TIP3 H286913 2.127 6.573 1.817 -1.1763 -0.5348 2.4863 43447TIP3 OH286914 2.848 9.941 12.755 -0.2912 0.4109 -0.5634 43447TIP3 H186915 2.798 9.866 12.788 0.6697 0.4461 1.0239 43447TIP3 H286916 2.816 10.015 12.806 1.5067 0.3926 0.6681 43448TIP3 OH286917 8.023 7.015 11.454 0.2810 -0.2137 0.1428 43448TIP3 H186918 7.930 7.013 11.432 -0.2367 -0.8026 2.2019 43448TIP3 H286919 8.065 6.964 11.385 -0.8295 0.5088 -1.1067 43449TIP3 OH286920 5.879 3.907 4.879 -0.1183 -0.0907 -0.5502 43449TIP3 H186921 5.956 3.963 4.890 -0.3346 0.0809 0.1666 43449TIP3 H286922 5.806 3.962 4.905 -0.3029 -0.8071 0.5316 43450TIP3 OH286923 8.884 4.848 0.012 -0.0900 -0.3857 0.2910 43450TIP3 H186924 8.945 4.798 -0.042 1.9821 0.0247 2.1021 43450TIP3 H286925 8.937 4.918 0.049 -2.0194 0.8180 0.9078 43451TIP3 OH286926 11.219 1.411 1.852 0.3614 0.1493 0.2374 43451TIP3 H186927 11.151 1.446 1.794 -0.7694 -0.4386 1.1677 43451TIP3 H286928 11.245 1.328 1.812 1.7589 1.1362 -1.0069 43452TIP3 OH286929 10.757 0.053 4.091 0.0386 0.4994 0.3583 43452TIP3 H186930 10.702 0.046 4.013 -2.5982 2.7547 1.8384 43452TIP3 H286931 10.819 0.124 4.071 -1.1896 1.6608 0.5670 43453TIP3 OH286932 4.954 2.918 3.877 0.1025 -0.6847 0.3360 43453TIP3 H186933 4.936 2.999 3.829 -0.4764 -1.0845 -0.1306 43453TIP3 H286934 4.875 2.903 3.929 0.1359 -1.0428 0.2867 43454TIP3 OH286935 2.231 11.405 2.389 -0.1049 -0.5267 0.0082 43454TIP3 H186936 2.137 11.395 2.398 0.0781 -0.7790 2.2571 43454TIP3 H286937 2.252 11.485 2.437 0.7684 -0.1082 -1.0163 43455TIP3 OH286938 4.722 1.059 3.655 0.4370 0.8038 0.4208 43455TIP3 H186939 4.817 1.048 3.656 0.2081 -1.8143 0.7544 43455TIP3 H286940 4.698 1.053 3.563 0.4791 -0.4667 0.4651 43456TIP3 OH286941 3.941 9.090 10.633 0.5869 0.1048 0.1814 43456TIP3 H186942 4.034 9.094 10.653 1.0636 1.1118 -1.9569 43456TIP3 H286943 3.935 9.117 10.541 -1.8016 -0.0863 0.2205 43457TIP3 OH286944 7.727 8.555 4.756 -0.1860 0.3565 0.5576 43457TIP3 H186945 7.802 8.500 4.733 0.2319 1.4297 -0.7650 43457TIP3 H286946 7.660 8.531 4.692 -0.4439 0.4898 0.7778 43458TIP3 OH286947 10.973 8.842 3.050 -0.8848 -0.1867 0.0034 43458TIP3 H186948 10.879 8.855 3.052 -0.8827 0.2117 -1.5014 43458TIP3 H286949 11.010 8.930 3.056 -0.4313 -0.4453 4.0983 43459TIP3 OH286950 3.495 0.026 5.370 -0.7803 0.7944 0.0892 43459TIP3 H186951 3.487 0.094 5.303 -0.2184 0.1634 -0.6376 43459TIP3 H286952 3.405 0.001 5.390 -0.9608 1.1651 -0.2422 43460TIP3 OH286953 4.773 10.755 2.073 -0.4231 -0.2390 0.6121 43460TIP3 H186954 4.696 10.803 2.043 0.4249 1.1661 0.5720 43460TIP3 H286955 4.824 10.819 2.122 1.6725 -0.5419 -1.0217 43461TIP3 OH286956 3.342 9.032 12.118 0.2358 0.5547 -1.0005 43461TIP3 H186957 3.357 9.041 12.212 0.2321 -1.5159 -0.7431 43461TIP3 H286958 3.333 9.121 12.086 0.9958 1.3376 0.8391 43462TIP3 OH286959 3.973 1.992 0.954 -0.8491 0.2744 0.5929 43462TIP3 H186960 4.066 2.008 0.940 -1.2654 1.3197 -1.3094 43462TIP3 H286961 3.955 2.032 1.040 -0.1111 2.7990 -0.3430 43463TIP3 OH286962 2.684 8.919 0.416 -0.0261 -0.4304 0.4696 43463TIP3 H186963 2.627 8.864 0.470 0.7929 -0.9462 0.8272 43463TIP3 H286964 2.690 9.002 0.464 2.3073 -1.5363 2.2977 43464TIP3 OH286965 6.351 1.086 13.526 -0.8285 -0.2231 -0.2492 43464TIP3 H186966 6.316 1.014 13.578 -0.9854 0.0474 0.0263 43464TIP3 H286967 6.394 1.143 13.590 -2.4523 0.9641 -0.1645 43465TIP3 OH286968 11.408 3.851 1.963 0.5131 -0.2708 -0.2070 43465TIP3 H186969 11.338 3.915 1.948 0.3574 0.4266 2.8811 43465TIP3 H286970 11.364 3.766 1.956 -0.2083 0.0923 -0.1874 43466TIP3 OH286971 6.081 0.269 1.855 0.2820 -0.0087 -0.4199 43466TIP3 H186972 6.000 0.223 1.834 -0.4018 1.0632 -0.2648 43466TIP3 H286973 6.133 0.263 1.775 0.6506 -1.8825 -0.0751 43467TIP3 OH286974 3.255 11.120 1.362 -0.0984 0.4181 -0.1358 43467TIP3 H186975 3.162 11.139 1.367 0.2999 3.3190 -1.7534 43467TIP3 H286976 3.270 11.093 1.272 0.9125 2.0961 -0.5134 43468TIP3 OH286977 6.733 7.278 12.889 0.4561 -0.1857 0.1111 43468TIP3 H186978 6.649 7.232 12.891 0.8320 -0.9879 -1.0325 43468TIP3 H286979 6.754 7.295 12.981 -0.4167 -0.9824 0.4756 43469TIP3 OH286980 4.387 11.106 9.139 -0.6501 -0.3253 -0.3526 43469TIP3 H186981 4.302 11.088 9.100 -0.3821 -0.5777 -0.8306 43469TIP3 H286982 4.385 11.200 9.157 -1.3932 -0.5103 0.5455 43470TIP3 OH286983 4.118 10.071 4.472 0.3307 -0.0946 0.4512 43470TIP3 H186984 4.178 10.034 4.537 -0.8694 -0.1732 1.5439 43470TIP3 H286985 4.076 10.145 4.517 -1.5519 -1.0019 0.2864 43471TIP3 OH286986 2.525 10.715 3.669 -0.4562 -0.0807 0.3256 43471TIP3 H186987 2.526 10.620 3.676 1.2125 -0.2251 -1.2481 43471TIP3 H286988 2.444 10.735 3.621 -0.2663 -0.8058 -0.3147 43472TIP3 OH286989 10.065 7.914 11.608 0.3805 0.1944 0.1185 43472TIP3 H186990 10.018 7.868 11.539 0.9340 -0.4332 0.1479 43472TIP3 H286991 10.044 8.006 11.595 -0.5879 -0.0461 -0.0671 43473TIP3 OH286992 1.477 0.293 1.576 -0.2629 0.4811 0.3958 43473TIP3 H186993 1.572 0.285 1.581 -0.2561 -1.9282 -1.8824 43473TIP3 H286994 1.449 0.297 1.668 1.9508 0.5354 1.1334 43474TIP3 OH286995 9.307 7.950 12.826 -0.4002 -0.9978 0.0790 43474TIP3 H186996 9.220 7.920 12.852 -0.0600 -0.9973 1.2628 43474TIP3 H286997 9.357 7.869 12.814 -0.5700 -0.9994 -0.6505 43475TIP3 OH286998 2.207 3.549 3.859 0.9141 -0.3825 -0.2664 43475TIP3 H186999 2.133 3.503 3.900 1.7989 -1.2532 0.4037 43475TIP3 H287000 2.166 3.614 3.802 -0.3738 -1.0671 -0.1659 43476TIP3 OH287001 1.350 7.042 3.615 -0.5527 0.2234 -0.0515 43476TIP3 H187002 1.437 7.080 3.599 -0.4850 -0.0631 -0.3612 43476TIP3 H287003 1.328 6.996 3.534 -0.6336 -0.4087 0.3251 43477TIP3 OH287004 3.909 11.578 2.517 0.4759 0.2569 0.1125 43477TIP3 H187005 3.974 11.644 2.493 -0.2888 2.0044 2.4915 43477TIP3 H287006 3.934 11.551 2.606 -2.4019 1.6454 1.4922 43478TIP3 OH287007 7.260 9.107 3.933 0.6134 0.2308 -0.3126 43478TIP3 H187008 7.262 9.189 3.884 -0.6511 0.3163 -0.2430 43478TIP3 H287009 7.219 9.045 3.873 -1.5135 0.4804 0.8181 43479TIP3 OH287010 11.161 0.754 3.254 0.6730 0.2028 0.3776 43479TIP3 H187011 11.106 0.708 3.317 1.1012 -1.4923 -0.4190 43479TIP3 H287012 11.239 0.779 3.304 -0.2717 1.5565 1.2155 43480TIP3 OH287013 3.926 4.532 12.345 -0.0490 0.4020 0.1084 43480TIP3 H187014 4.005 4.547 12.397 -1.0288 0.7453 1.5759 43480TIP3 H287015 3.870 4.607 12.365 -1.3905 -0.6392 0.4026 43481TIP3 OH287016 4.254 6.732 2.150 -0.3827 -0.4674 -0.1152 43481TIP3 H187017 4.287 6.777 2.227 1.9744 0.1498 -1.3879 43481TIP3 H287018 4.159 6.731 2.162 -0.0906 -1.1645 3.1530 43482TIP3 OH287019 10.817 4.477 1.959 -0.5633 -0.2543 0.8218 43482TIP3 H187020 10.839 4.445 2.047 0.6971 0.3194 0.7281 43482TIP3 H287021 10.897 4.519 1.928 -1.1037 -0.1528 -0.4770 43483TIP3 OH287022 6.042 4.691 2.445 0.1874 -0.0113 0.2236 43483TIP3 H187023 5.968 4.630 2.446 -0.0288 0.2363 2.1030 43483TIP3 H287024 6.009 4.767 2.397 0.2564 -1.0579 -1.5912 43484TIP3 OH287025 6.928 3.200 4.677 -0.1712 0.2006 0.3401 43484TIP3 H187026 6.865 3.264 4.642 0.7919 0.8326 -0.2837 43484TIP3 H287027 6.920 3.208 4.772 -0.8098 0.4953 0.2665 43485TIP3 OH287028 4.088 5.615 4.357 0.1809 -0.1088 0.1201 43485TIP3 H187029 4.108 5.529 4.394 -1.2675 -1.0459 -1.1223 43485TIP3 H287030 4.102 5.605 4.263 -0.9682 0.6931 -0.1683 43486TIP3 OH287031 2.629 8.000 4.910 -0.0301 0.0980 0.1300 43486TIP3 H187032 2.703 8.061 4.918 0.9498 -1.2106 1.7064 43486TIP3 H287033 2.585 8.006 4.995 -0.9010 -0.1744 -0.2976 43487TIP3 OH287034 5.206 9.305 3.201 -0.0522 -0.7312 -0.3409 43487TIP3 H187035 5.159 9.323 3.282 1.3345 -3.1488 1.1444 43487TIP3 H287036 5.144 9.254 3.148 -0.3094 -0.7998 0.0268 43488TIP3 OH287037 6.569 0.173 3.435 0.2382 0.5281 0.1396 43488TIP3 H187038 6.622 0.202 3.360 -1.5825 1.1315 -0.9828 43488TIP3 H287039 6.529 0.253 3.468 -1.1899 -0.0775 -0.0535 43489TIP3 OH287040 2.459 3.197 4.366 0.8250 0.1864 0.3577 43489TIP3 H187041 2.419 3.273 4.324 -0.9315 -0.6378 0.4455 43489TIP3 H287042 2.445 3.124 4.305 1.8650 -0.2276 0.5797 43490TIP3 OH287043 10.709 9.326 10.646 0.0216 1.0262 -0.1030 43490TIP3 H187044 10.675 9.265 10.711 1.1875 0.5239 0.0487 43490TIP3 H287045 10.691 9.285 10.561 1.0779 0.3305 0.0103 43491TIP3 OH287046 4.452 8.145 12.077 0.2546 0.1455 0.2472 43491TIP3 H187047 4.448 8.053 12.051 1.1518 0.4681 -1.1443 43491TIP3 H287048 4.404 8.149 12.160 -2.8734 -0.9461 -1.3487 43492TIP3 OH287049 3.291 9.774 2.805 -0.0242 0.3575 0.0557 43492TIP3 H187050 3.268 9.840 2.739 2.5935 0.2477 -1.0704 43492TIP3 H287051 3.374 9.804 2.842 0.4903 -1.5479 0.5809 43493TIP3 OH287052 10.893 6.971 2.176 -0.1208 0.0310 -0.6011 43493TIP3 H187053 10.906 6.890 2.225 -0.5673 1.3000 1.8155 43493TIP3 H287054 10.981 7.007 2.166 -0.1471 0.6021 0.9267 43494TIP3 OH287055 8.069 10.675 12.421 0.1072 0.3724 0.3841 43494TIP3 H187056 8.160 10.651 12.439 0.0050 0.3996 0.9616 43494TIP3 H287057 8.022 10.649 12.500 -0.0523 2.2121 0.9400 43495TIP3 OH287058 4.452 7.197 1.656 -1.2011 0.2109 -0.6868 43495TIP3 H187059 4.512 7.176 1.584 0.1670 -0.6104 0.6405 43495TIP3 H287060 4.407 7.276 1.627 0.2641 0.6457 -1.8889 43496TIP3 OH287061 0.671 9.248 4.034 0.2597 0.1004 -0.0808 43496TIP3 H187062 0.686 9.266 3.942 1.2166 -0.4594 -0.0449 43496TIP3 H287063 0.587 9.200 4.035 1.0793 -1.4393 -0.8612 43497TIP3 OH287064 1.941 11.052 1.539 0.1748 0.1051 0.0121 43497TIP3 H187065 1.969 11.141 1.559 4.3299 -0.7421 -1.0972 43497TIP3 H287066 1.892 11.060 1.457 -0.7457 1.4661 0.6646 43498TIP3 OH287067 5.541 2.259 1.816 0.4940 -0.2913 0.1943 43498TIP3 H187068 5.457 2.215 1.810 -2.7902 4.8605 1.6237 43498TIP3 H287069 5.566 2.276 1.726 -1.3408 0.1475 -0.2736 43499TIP3 OH287070 5.181 3.867 4.260 -0.1562 -0.1875 -0.2097 43499TIP3 H187071 5.108 3.830 4.210 -1.6420 2.0485 0.1826 43499TIP3 H287072 5.237 3.908 4.195 -1.1713 1.2029 -0.2415 43500TIP3 OH287073 7.756 7.678 3.407 0.2995 0.2047 0.2717 43500TIP3 H187074 7.671 7.681 3.450 -0.3959 -0.3350 -1.0239 43500TIP3 H287075 7.763 7.589 3.373 0.8084 0.6252 -0.7640 43501TIP3 OH287076 11.366 1.649 4.956 -0.2937 -0.1796 0.9642 43501TIP3 H187077 11.287 1.645 4.902 -0.1118 1.3561 0.5520 43501TIP3 H287078 11.341 1.700 5.033 0.5270 1.1564 0.3770 43502TIP3 OH287079 4.516 2.289 0.916 -0.0129 -0.0838 -0.0770 43502TIP3 H187080 4.477 2.348 0.981 -1.2570 1.4557 -2.1173 43502TIP3 H287081 4.486 2.202 0.942 0.4937 0.3223 2.0553 43503TIP3 OH287082 8.665 2.141 3.785 0.2559 -0.4274 -0.2093 43503TIP3 H187083 8.683 2.147 3.691 -0.7038 2.3427 -0.3018 43503TIP3 H287084 8.740 2.184 3.827 -0.9470 1.5750 0.0139 43504TIP3 OH287085 6.987 11.025 10.699 0.2013 0.4057 -0.1404 43504TIP3 H187086 6.928 10.973 10.644 -0.0483 1.6613 -1.0970 43504TIP3 H287087 6.952 11.114 10.694 3.1128 1.5597 -2.1137 43505TIP3 OH287088 3.265 4.980 3.824 -0.1955 0.1134 0.1315 43505TIP3 H187089 3.351 5.006 3.855 -0.0141 -1.9576 1.5425 43505TIP3 H287090 3.281 4.903 3.769 -1.1489 -0.3881 0.5258 43506TIP3 OH287091 3.367 9.709 2.153 0.0894 -0.1562 -0.6046 43506TIP3 H187092 3.352 9.766 2.077 0.2325 -0.0751 -0.5730 43506TIP3 H287093 3.434 9.647 2.124 0.2790 -0.0089 -0.4851 43507TIP3 OH287094 10.179 0.084 13.471 -0.3800 -0.3515 -0.5753 43507TIP3 H187095 10.253 0.075 13.531 -0.4381 -2.1199 -0.7245 43507TIP3 H287096 10.115 0.137 13.519 0.4496 0.0817 0.0630 43508TIP3 OH287097 6.682 5.798 4.794 -0.0369 0.0077 0.0244 43508TIP3 H187098 6.646 5.726 4.845 -1.4844 1.0687 0.5560 43508TIP3 H287099 6.663 5.776 4.703 -2.0013 0.4711 0.2774 43509TIP3 OH287100 3.732 7.612 4.239 -0.1302 0.0524 -0.3611 43509TIP3 H187101 3.662 7.575 4.186 0.1078 -0.9459 -0.0043 43509TIP3 H287102 3.728 7.564 4.322 2.0212 -1.2630 -0.9302 43510TIP3 OH287103 3.731 10.576 3.442 0.7573 0.0419 0.1878 43510TIP3 H187104 3.637 10.562 3.452 0.5559 1.4962 0.5091 43510TIP3 H287105 3.748 10.562 3.349 0.0720 0.5820 -0.0225 43511TIP3 OH287106 5.746 9.192 9.814 0.5379 0.1187 -0.1817 43511TIP3 H187107 5.678 9.250 9.849 -0.1532 -0.6040 -0.2953 43511TIP3 H287108 5.823 9.211 9.867 0.6936 2.0228 -1.0122 43512TIP3 OH287109 4.283 10.988 0.497 0.6082 0.4790 -0.0465 43512TIP3 H187110 4.324 11.039 0.427 0.6777 -1.5356 -1.5403 43512TIP3 H287111 4.249 10.910 0.454 -0.5389 -0.2058 1.9689 43513TIP3 OH287112 7.078 1.327 1.893 0.2873 -0.4180 -0.1129 43513TIP3 H187113 7.173 1.316 1.890 0.3727 0.3248 -0.2756 43513TIP3 H287114 7.044 1.238 1.883 0.9705 -0.9716 1.8877 43514TIP3 OH287115 1.978 6.319 12.495 -0.3286 -0.0246 0.2766 43514TIP3 H187116 2.037 6.248 12.520 0.5003 0.2204 -0.8648 43514TIP3 H287117 1.896 6.301 12.541 -0.3207 -2.0049 -0.4253 43515TIP3 OH287118 0.154 7.698 4.463 0.1968 0.9583 0.1627 43515TIP3 H187119 0.178 7.670 4.552 0.6575 -0.4598 -0.3710 43515TIP3 H287120 0.140 7.792 4.470 -1.0675 0.6854 2.0235 43516TIP3 OH287121 5.493 3.810 2.126 0.2761 0.6005 0.5668 43516TIP3 H187122 5.431 3.775 2.191 1.9527 0.0646 1.9528 43516TIP3 H287123 5.439 3.829 2.050 -1.4676 -0.6405 1.4188 43517TIP3 OH287124 5.445 5.265 4.263 -0.0704 -0.0790 0.1027 43517TIP3 H187125 5.505 5.195 4.289 -0.8822 -0.3045 1.4687 43517TIP3 H287126 5.404 5.233 4.183 -2.0146 -2.2073 1.8245 43518TIP3 OH287127 10.708 10.223 4.533 -0.0702 0.3812 0.5044 43518TIP3 H187128 10.661 10.256 4.609 -0.5499 1.2872 -0.1697 43518TIP3 H287129 10.800 10.238 4.553 -0.1522 0.0346 1.1654 43519TIP3 OH287130 0.176 3.171 3.115 -0.1583 -0.4855 -0.2663 43519TIP3 H187131 0.165 3.077 3.107 1.6450 -0.5891 -2.3653 43519TIP3 H287132 0.262 3.189 3.076 -0.9204 2.1567 -0.9431 43520TIP3 OH287133 0.927 2.289 2.230 -0.2567 -0.3757 0.1623 43520TIP3 H187134 0.902 2.377 2.257 0.3655 -0.1314 -0.0546 43520TIP3 H287135 0.849 2.236 2.248 -0.3347 0.0433 1.1193 43521TIP3 OH287136 9.490 10.728 2.957 -0.0572 -0.3454 0.0113 43521TIP3 H187137 9.575 10.697 2.988 -0.0169 0.7959 1.1572 43521TIP3 H287138 9.511 10.806 2.905 -0.3232 -0.7816 -0.7579 43522TIP3 OH287139 6.601 6.783 0.274 0.5848 -0.3111 -0.2375 43522TIP3 H187140 6.523 6.815 0.228 1.6613 2.4219 -0.3364 43522TIP3 H287141 6.638 6.717 0.215 -2.1699 -2.5896 0.3382 43523TIP3 OH287142 7.024 4.334 4.352 -0.3151 1.0733 0.2154 43523TIP3 H187143 6.944 4.382 4.330 -1.2479 -0.4069 0.2615 43523TIP3 H287144 7.070 4.392 4.412 -1.7790 1.6155 0.8790 43524TIP3 OH287145 9.055 0.057 1.364 0.1621 0.0639 0.4915 43524TIP3 H187146 9.019 0.061 1.453 3.1740 -0.1599 1.8486 43524TIP3 H287147 9.095 0.143 1.351 1.8210 -0.7105 0.3472 43525TIP3 OH287148 2.822 1.631 5.096 -0.4220 0.0359 0.1433 43525TIP3 H187149 2.745 1.580 5.072 -0.1374 0.0707 -0.8981 43525TIP3 H287150 2.864 1.581 5.166 0.2652 -1.5814 -1.3456 43526TIP3 OH287151 11.094 9.933 1.407 -0.1407 0.4967 -0.2287 43526TIP3 H187152 11.069 9.867 1.471 0.1770 -0.7497 -1.3355 43526TIP3 H287153 11.034 9.919 1.333 0.7642 0.5726 -1.0042 43527TIP3 OH287154 5.953 9.339 2.479 -0.5588 -0.4633 0.2988 43527TIP3 H187155 5.964 9.432 2.502 -1.3456 -0.5845 1.2315 43527TIP3 H287156 5.860 9.322 2.492 -0.5310 -1.2469 -0.4418 43528TIP3 OH287157 7.663 8.918 3.226 0.2418 0.2871 0.1387 43528TIP3 H187158 7.696 8.836 3.263 1.3737 1.2096 1.2691 43528TIP3 H287159 7.581 8.933 3.273 -0.3624 -0.5492 -0.6093 43529TIP3 OH287160 7.822 11.541 0.832 0.4188 1.0125 0.5000 43529TIP3 H187161 7.811 11.604 0.760 -2.4480 -1.2744 -1.2952 43529TIP3 H287162 7.756 11.566 0.897 -0.5165 0.1471 -0.0790 43530TIP3 OH287163 2.637 3.477 1.914 -0.0477 -0.4193 0.1472 43530TIP3 H187164 2.545 3.498 1.900 -0.1935 -0.2689 1.2514 43530TIP3 H287165 2.635 3.402 1.973 0.5449 -0.4611 0.1170 43531TIP3 OH287166 7.519 4.676 3.198 0.1283 0.5620 0.0203 43531TIP3 H187167 7.603 4.667 3.244 0.2114 1.4144 0.0537 43531TIP3 H287168 7.518 4.602 3.136 0.3368 -0.1727 0.8804 43532TIP3 OH287169 7.780 0.260 3.899 -0.2314 0.6060 -0.2352 43532TIP3 H187170 7.775 0.266 3.804 0.6170 -2.2751 -0.5510 43532TIP3 H287171 7.716 0.193 3.922 -0.2745 1.1143 1.2281 43533TIP3 OH287172 6.781 4.088 3.639 0.3668 -0.3594 0.1866 43533TIP3 H187173 6.857 4.033 3.658 0.5050 0.1075 1.0409 43533TIP3 H287174 6.742 4.106 3.724 -0.2077 0.1115 -0.1642 43534TIP3 OH287175 4.437 11.314 4.329 -0.1604 -0.1623 -0.2495 43534TIP3 H187176 4.475 11.392 4.370 -0.2192 -0.3357 0.1481 43534TIP3 H287177 4.344 11.321 4.349 0.0889 -1.3892 1.6460 43535TIP3 OH287178 7.856 8.209 2.785 0.1086 1.0038 0.5044 43535TIP3 H187179 7.781 8.267 2.799 0.2773 0.9549 1.7752 43535TIP3 H287180 7.820 8.135 2.737 -0.8327 0.6440 1.7083 43536TIP3 OH287181 6.566 1.359 3.926 -0.4265 0.1180 0.1176 43536TIP3 H187182 6.585 1.339 3.834 -3.9285 0.0868 -0.7366 43536TIP3 H287183 6.649 1.390 3.961 1.0532 0.1607 -3.0656 43537TIP3 OH287184 5.850 1.408 2.865 -0.1764 0.2756 -0.0748 43537TIP3 H187185 5.907 1.401 2.788 0.4672 1.8349 0.2168 43537TIP3 H287186 5.899 1.367 2.935 -1.1197 -1.9158 -0.6185 43538TIP3 OH287187 6.335 0.952 2.530 0.3241 0.1798 0.0673 43538TIP3 H187188 6.353 1.006 2.453 -0.9391 -0.3879 -0.6656 43538TIP3 H287189 6.254 0.906 2.509 0.1458 -0.2852 1.5923 43539TIP3 OH287190 3.175 8.989 4.452 0.6255 0.5863 0.1926 43539TIP3 H187191 3.269 8.971 4.456 0.6327 0.7781 1.0809 43539TIP3 H287192 3.148 8.998 4.543 -0.1007 1.3071 -0.0749 43540TIP3 OH287193 1.240 11.210 1.073 0.2199 0.0460 0.3024 43540TIP3 H187194 1.215 11.252 1.155 1.7892 0.4010 0.6352 43540TIP3 H287195 1.294 11.275 1.028 1.3377 -0.9992 0.0824 43541TIP3 OH287196 11.480 10.450 11.598 -0.0823 -0.0011 0.1065 43541TIP3 H187197 11.486 10.542 11.623 0.5126 0.8374 -2.8181 43541TIP3 H287198 11.543 10.439 11.528 -0.5443 -2.5294 -0.0358 43542TIP3 OH287199 0.986 6.022 4.274 0.4394 -0.1681 -0.3997 43542TIP3 H187200 1.058 5.960 4.261 0.8333 -0.0242 0.9511 43542TIP3 H287201 0.943 6.026 4.188 1.9144 -0.4005 -1.1977 43543TIP3 OH287202 3.587 9.986 12.000 -0.4166 -0.2192 -0.7458 43543TIP3 H187203 3.627 10.023 11.921 -1.3338 0.4863 -0.8880 43543TIP3 H287204 3.497 10.018 11.999 -1.0651 -1.9156 -0.5162 43544TIP3 OH287205 2.193 9.997 13.294 -0.0782 0.0315 -0.1610 43544TIP3 H187206 2.169 10.086 13.322 0.5471 0.4320 -0.8634 43544TIP3 H287207 2.255 10.010 13.223 0.2521 -0.9795 -0.0735 43545TIP3 OH287208 7.838 8.753 13.424 0.6264 0.4745 0.1250 43545TIP3 H187209 7.904 8.729 13.488 -0.1873 -0.2648 0.7090 43545TIP3 H287210 7.783 8.817 13.469 0.2352 0.1898 0.0559 43546TIP3 OH287211 9.690 3.428 2.344 -0.0111 0.0811 -0.3788 43546TIP3 H187212 9.716 3.438 2.252 -1.3536 0.7555 -0.7107 43546TIP3 H287213 9.651 3.512 2.367 0.8373 0.1218 1.0050 43547TIP3 OH287214 0.571 6.483 3.404 0.0173 -0.0376 0.2788 43547TIP3 H187215 0.538 6.544 3.470 -0.5559 1.3792 -1.2453 43547TIP3 H287216 0.589 6.403 3.453 0.5416 1.2421 2.3192 43548TIP3 OH287217 2.301 3.168 2.722 0.0652 0.3422 0.3307 43548TIP3 H187218 2.280 3.147 2.631 -1.6230 2.5594 0.1174 43548TIP3 H287219 2.315 3.083 2.764 -0.7286 -0.8162 -1.6249 43549TIP3 OH287220 6.544 7.061 3.218 -0.6079 -0.4378 -0.0187 43549TIP3 H187221 6.522 7.151 3.243 0.2052 -0.7234 1.9811 43549TIP3 H287222 6.625 7.070 3.167 -0.6347 -0.0045 0.0061 43550TIP3 OH287223 3.842 10.769 3.593 0.3677 -0.3788 -0.1293 43550TIP3 H187224 3.851 10.822 3.514 1.5562 0.1367 0.3358 43550TIP3 H287225 3.812 10.684 3.561 -1.8526 0.5987 -0.8757 43551TIP3 OH287226 6.268 10.740 3.537 0.2856 -0.7298 -0.7587 43551TIP3 H187227 6.295 10.824 3.574 0.7160 -0.7506 -1.0176 43551TIP3 H287228 6.325 10.676 3.580 0.1929 -0.8503 -0.8152 43552TIP3 OH287229 8.341 1.391 0.218 -0.6706 -0.5432 -0.0208 43552TIP3 H187230 8.397 1.421 0.146 0.0812 -3.4115 -0.7584 43552TIP3 H287231 8.252 1.401 0.184 -0.5313 1.4979 0.1026 43553TIP3 OH287232 4.684 7.903 2.133 -0.7010 -0.3470 0.1715 43553TIP3 H187233 4.712 7.847 2.206 1.0368 1.5907 1.1157 43553TIP3 H287234 4.762 7.910 2.077 -1.5118 -0.4777 -1.0027 43554TIP3 OH287235 8.167 10.237 4.270 -0.3927 0.0729 -0.7909 43554TIP3 H187236 8.236 10.184 4.231 -0.3937 -0.6605 0.1651 43554TIP3 H287237 8.086 10.204 4.231 -0.2502 0.6355 -1.5811 43555TIP3 OH287238 1.846 4.607 4.992 -0.3365 0.4885 0.5771 43555TIP3 H187239 1.898 4.526 4.986 -0.2403 0.5026 1.1378 43555TIP3 H287240 1.810 4.605 5.081 -2.4769 -0.2215 -0.2334 43556TIP3 OH287241 4.150 11.607 1.007 0.0084 0.3856 0.0927 43556TIP3 H187242 4.221 11.595 1.070 1.2597 1.1428 -1.1126 43556TIP3 H287243 4.099 11.527 1.013 1.2099 -0.3658 0.7064 43557TIP3 OH287244 4.561 5.903 13.269 -0.2511 0.1789 -0.1887 43557TIP3 H187245 4.474 5.886 13.235 0.6463 -2.9917 -1.2307 43557TIP3 H287246 4.572 5.840 13.341 0.5077 1.9187 1.3231 43558TIP3 OH287247 9.962 5.109 10.766 -0.1385 -0.0480 -0.2356 43558TIP3 H187248 9.895 5.155 10.817 -0.6965 0.1089 -1.0978 43558TIP3 H287249 9.985 5.034 10.821 0.9646 1.3343 1.3138 43559TIP3 OH287250 2.975 4.022 12.485 -0.2272 0.0738 0.0740 43559TIP3 H187251 2.967 3.974 12.403 1.5096 0.2640 -0.2284 43559TIP3 H287252 3.056 4.073 12.476 0.2657 -0.2843 2.0873 43560TIP3 OH287253 9.186 8.880 13.307 0.1273 0.0842 0.0050 43560TIP3 H187254 9.157 8.803 13.356 -0.9535 0.6299 0.2418 43560TIP3 H287255 9.171 8.954 13.366 -1.5638 0.8013 -1.2260 43561TIP3 OH287256 3.693 11.326 3.758 0.3167 0.1334 -0.5818 43561TIP3 H187257 3.706 11.231 3.747 0.9357 0.0440 0.7904 43561TIP3 H287258 3.641 11.334 3.838 -1.0295 0.9109 -1.4919 43562TIP3 OH287259 2.139 0.880 12.543 -0.3737 0.2430 0.2167 43562TIP3 H187260 2.202 0.812 12.566 0.5738 1.3634 1.0066 43562TIP3 H287261 2.062 0.860 12.596 0.2335 0.2954 1.1423 43563TIP3 OH287262 5.087 1.824 3.299 -0.3723 0.0899 0.6109 43563TIP3 H187263 5.141 1.758 3.343 -0.5778 -0.3527 0.2221 43563TIP3 H287264 5.148 1.872 3.243 -0.8449 -3.1354 -3.1364 43564TIP3 OH287265 10.027 6.583 12.646 -0.4494 0.4995 -0.4211 43564TIP3 H187266 10.046 6.546 12.560 -0.7946 -2.1401 0.5143 43564TIP3 H287267 10.092 6.543 12.704 -0.0215 2.4728 0.5208 43565TIP3 OH287268 1.960 4.159 13.266 0.0941 0.2674 -0.9558 43565TIP3 H187269 1.943 4.080 13.317 -0.6823 0.0817 -1.4804 43565TIP3 H287270 1.893 4.222 13.295 0.0200 0.3586 -1.3204 43566TIP3 OH287271 9.097 11.331 3.520 0.2432 0.2212 -0.4024 43566TIP3 H187272 9.013 11.287 3.529 0.6686 -0.6842 -0.7402 43566TIP3 H287273 9.086 11.413 3.567 -0.1422 -0.8191 1.4104 43567TIP3 OH287274 4.682 9.251 1.740 -0.1572 0.2075 -0.2443 43567TIP3 H187275 4.688 9.185 1.808 0.5141 1.2422 0.7386 43567TIP3 H287276 4.760 9.238 1.686 -0.2337 -0.0459 -0.2959 43568TIP3 OH287277 7.773 2.442 10.226 0.7520 0.4227 0.1045 43568TIP3 H187278 7.829 2.478 10.294 0.9450 -0.1066 0.2332 43568TIP3 H287279 7.790 2.347 10.229 -3.1285 -0.4727 3.0524 43569TIP3 OH287280 6.847 1.218 3.267 -0.0222 0.0889 -0.0195 43569TIP3 H187281 6.763 1.258 3.244 0.4468 1.6905 0.9494 43569TIP3 H287282 6.823 1.129 3.294 -1.4008 0.4754 0.1457 43570TIP3 OH287283 2.084 10.415 2.747 -0.1481 -0.4565 0.1193 43570TIP3 H187284 2.144 10.345 2.722 0.5399 -0.4441 1.6081 43570TIP3 H287285 2.059 10.456 2.664 1.5339 -0.7755 -0.5871 43571TIP3 OH287286 5.712 -0.014 4.292 0.5785 0.0074 -0.7191 43571TIP3 H187287 5.686 -0.013 4.200 0.6317 0.3001 -0.7322 43571TIP3 H287288 5.741 0.075 4.309 2.5500 -0.5412 -0.9693 43572TIP3 OH287289 10.674 7.528 11.396 0.0472 -0.2675 -0.1525 43572TIP3 H187290 10.611 7.594 11.366 -0.7219 -0.7858 0.2824 43572TIP3 H287291 10.743 7.579 11.439 0.5277 0.3875 -1.6413 43573TIP3 OH287292 0.067 6.542 9.658 -0.2801 0.0211 -0.0543 43573TIP3 H187293 0.091 6.471 9.717 0.5754 -0.5393 -1.0338 43573TIP3 H287294 0.144 6.599 9.655 -0.4513 0.2448 -0.3481 43574TIP3 OH287295 0.121 7.170 2.870 0.7872 0.4019 -0.9110 43574TIP3 H187296 0.199 7.171 2.926 1.0501 0.0479 -1.2683 43574TIP3 H287297 0.101 7.078 2.858 0.4993 0.4869 -1.0802 43575TIP3 OH287298 7.425 7.806 13.376 0.4280 0.5318 -0.8698 43575TIP3 H187299 7.383 7.742 13.434 0.2685 -0.4576 -2.0323 43575TIP3 H287300 7.486 7.853 13.433 -1.7161 1.5568 0.7106 43576TIP3 OH287301 3.549 8.244 0.764 -0.2990 -0.4795 0.4046 43576TIP3 H187302 3.578 8.183 0.832 1.0978 -0.4172 -0.0933 43576TIP3 H287303 3.550 8.191 0.684 1.8085 0.3581 -0.1941 43577TIP3 OH287304 4.877 7.566 10.067 0.0266 -0.1805 0.3270 43577TIP3 H187305 4.932 7.527 10.000 -2.0838 -2.3671 -0.2672 43577TIP3 H287306 4.850 7.493 10.123 -1.8255 0.8563 0.8894 43578TIP3 OH287307 2.848 1.146 1.198 -0.1272 0.5791 0.5217 43578TIP3 H187308 2.786 1.189 1.139 1.7402 -0.0216 -2.0500 43578TIP3 H287309 2.864 1.211 1.267 -0.5117 2.3598 -0.9863 43579TIP3 OH287310 7.081 1.028 0.185 0.0431 -0.8178 0.0752 43579TIP3 H187311 7.176 1.044 0.181 -0.2865 1.2302 -2.0364 43579TIP3 H287312 7.069 0.945 0.139 0.8094 -1.1863 0.5149 43580TIP3 OH287313 5.680 1.652 0.900 0.4237 -0.1678 0.2807 43580TIP3 H187314 5.635 1.619 0.977 -0.2793 1.2536 0.5091 43580TIP3 H287315 5.621 1.632 0.827 0.0141 0.4913 0.4157 43581TIP3 OH287316 7.452 3.198 3.603 -0.5118 -0.1224 0.2792 43581TIP3 H187317 7.373 3.188 3.657 -0.1030 0.4928 1.0000 43581TIP3 H287318 7.434 3.273 3.547 -0.6419 -0.3068 0.0712 43582TIP3 OH287319 4.047 2.909 1.540 0.3073 -0.0141 0.1624 43582TIP3 H187320 4.122 2.889 1.595 0.9714 0.3905 -0.5666 43582TIP3 H287321 4.064 2.997 1.507 -0.2359 -0.1143 -0.4142 43583TIP3 OH287322 5.731 6.568 10.516 0.3719 0.3193 0.6424 43583TIP3 H187323 5.767 6.521 10.442 -2.0739 -0.9100 0.1524 43583TIP3 H287324 5.723 6.659 10.486 -0.8083 -0.2079 -0.7176 43584TIP3 OH287325 10.092 2.055 0.231 0.4712 -0.7014 0.2091 43584TIP3 H187326 10.022 1.994 0.253 -2.3115 1.5124 -1.7725 43584TIP3 H287327 10.125 2.025 0.147 -1.1790 0.6454 -0.9640 43585TIP3 OH287328 2.639 9.682 3.801 0.0687 -0.7725 -0.1115 43585TIP3 H187329 2.623 9.624 3.876 -0.2477 -0.8171 -0.2159 43585TIP3 H287330 2.610 9.632 3.725 2.2006 -1.5497 -0.5122 43586TIP3 OH287331 6.855 4.327 13.318 -0.2360 0.4449 -0.5312 43586TIP3 H187332 6.856 4.268 13.394 -0.5086 0.7175 -0.3080 43586TIP3 H287333 6.901 4.405 13.348 0.7710 0.0626 -1.0703 43587TIP3 OH287334 2.263 8.755 13.576 -0.4249 -0.1823 -0.6765 43587TIP3 H187335 2.318 8.677 13.589 -0.3489 -0.3710 -2.0070 43587TIP3 H287336 2.297 8.795 13.496 0.0365 1.6710 0.3821 43588TIP3 OH287337 7.534 6.377 10.900 0.3175 0.1302 0.0461 43588TIP3 H187338 7.461 6.366 10.960 -0.4102 -0.9641 -1.0070 43588TIP3 H287339 7.515 6.460 10.855 -0.7384 -0.5518 -0.8113 43589TIP3 OH287340 2.112 0.682 2.985 0.9328 -0.2857 0.2088 43589TIP3 H187341 2.131 0.776 2.994 1.1649 -0.4208 1.2407 43589TIP3 H287342 2.027 0.679 2.940 -0.9441 0.5245 3.4186 43590TIP3 OH287343 9.042 2.697 0.838 -0.1202 -0.5768 0.1945 43590TIP3 H187344 8.983 2.695 0.763 0.3228 1.5553 -0.2690 43590TIP3 H287345 9.130 2.690 0.801 0.3698 3.7166 -0.0056 43591TIP3 OH287346 4.019 0.199 3.632 0.3640 -0.1175 0.0693 43591TIP3 H187347 3.985 0.284 3.661 0.9488 -0.2491 1.2124 43591TIP3 H287348 3.956 0.169 3.566 -0.3022 0.8232 0.2594 43592TIP3 OH287349 1.102 2.513 13.150 0.5856 0.4534 0.3167 43592TIP3 H187350 1.094 2.436 13.093 0.3165 0.8334 -0.1616 43592TIP3 H287351 1.167 2.568 13.107 1.0926 0.3077 0.8810 43593TIP3 OH287352 6.790 6.878 1.180 -0.0011 0.0941 0.3963 43593TIP3 H187353 6.749 6.797 1.210 -2.0162 1.1001 0.5359 43593TIP3 H287354 6.798 6.931 1.259 0.6610 0.3150 0.1872 43594TIP3 OH287355 6.131 9.416 4.268 0.9019 -0.0531 -0.0733 43594TIP3 H187356 6.095 9.337 4.226 0.3206 0.5718 -0.7903 43594TIP3 H287357 6.205 9.440 4.212 1.9174 -0.8128 0.8850 43595TIP3 OH287358 7.688 5.638 4.819 -0.5312 0.4847 0.3638 43595TIP3 H187359 7.653 5.658 4.906 0.6766 0.6361 0.8297 43595TIP3 H287360 7.612 5.643 4.761 -1.0410 2.2278 1.1211 43596TIP3 OH287361 0.688 0.042 2.253 -0.4893 0.4197 -0.0055 43596TIP3 H187362 0.696 -0.025 2.320 -1.4006 0.1390 -0.1714 43596TIP3 H287363 0.664 -0.007 2.174 1.3381 0.6414 -0.7473 43597TIP3 OH287364 1.384 8.141 11.679 0.4259 0.1610 0.6173 43597TIP3 H187365 1.290 8.126 11.690 0.2689 0.0192 -0.8011 43597TIP3 H287366 1.423 8.105 11.759 -0.8917 2.3772 2.3811 43598TIP3 OH287367 1.957 1.074 13.331 -0.0545 0.2057 -0.0388 43598TIP3 H187368 1.905 1.105 13.405 0.6504 2.0926 -0.2605 43598TIP3 H287369 2.026 1.021 13.371 -2.2690 -2.6685 0.2198 43599TIP3 OH287370 7.385 10.940 4.904 0.3582 -0.6772 0.6840 43599TIP3 H187371 7.322 10.889 4.955 0.7887 0.1113 2.0387 43599TIP3 H287372 7.433 10.875 4.853 -0.1579 -1.4648 1.1915 43600TIP3 OH287373 4.598 9.578 1.257 -0.1407 0.3052 0.0437 43600TIP3 H187374 4.567 9.540 1.175 -0.8559 -0.3108 0.5920 43600TIP3 H287375 4.526 9.633 1.287 -0.3308 -0.3548 0.8224 43601TIP3 OH287376 3.524 0.016 3.680 0.3115 0.4878 0.6324 43601TIP3 H187377 3.554 0.095 3.725 -1.4568 1.1632 0.7235 43601TIP3 H287378 3.436 0.001 3.715 -0.0078 -0.5986 -0.5521 43602TIP3 OH287379 3.871 1.573 2.857 0.8604 -0.5587 -0.3760 43602TIP3 H187380 3.924 1.551 2.780 1.4871 1.3804 -0.5666 43602TIP3 H287381 3.831 1.657 2.835 -0.6239 -0.9731 0.6171 43603TIP3 OH287382 7.210 9.715 13.017 0.4108 -0.0638 1.0471 43603TIP3 H187383 7.281 9.712 13.081 1.6165 -1.3620 -0.2625 43603TIP3 H287384 7.130 9.708 13.069 1.3756 -2.0746 2.3806 43604TIP3 OH287385 7.057 2.398 11.836 -0.4644 -0.3304 0.1194 43604TIP3 H187386 7.080 2.338 11.907 -0.1254 -0.0203 0.2784 43604TIP3 H287387 7.019 2.473 11.881 -0.3561 -0.1833 -0.0353 43605TIP3 OH287388 7.579 5.730 0.433 -0.5133 0.4132 0.3072 43605TIP3 H187389 7.487 5.706 0.443 -0.2605 -0.2098 1.3445 43605TIP3 H287390 7.577 5.823 0.409 -1.3927 1.3349 3.3650 43606TIP3 OH287391 8.658 10.530 3.359 0.0430 -0.3755 -0.3171 43606TIP3 H187392 8.736 10.480 3.382 0.1959 -0.3070 -0.6748 43606TIP3 H287393 8.603 10.528 3.438 0.1591 -0.8957 -0.2475 43607TIP3 OH287394 9.519 8.256 2.380 0.0249 -0.0572 0.2046 43607TIP3 H187395 9.475 8.309 2.446 2.0082 1.4116 0.4184 43607TIP3 H287396 9.482 8.168 2.391 0.4854 0.0356 3.4663 43608TIP3 OH287397 9.901 4.169 1.074 0.2392 -0.4300 0.1718 43608TIP3 H187398 9.917 4.254 1.032 2.1959 0.1942 1.9769 43608TIP3 H287399 9.836 4.188 1.141 1.4361 -0.0514 1.2748 43609TIP3 OH287400 11.360 5.889 0.505 0.5088 0.3941 0.2425 43609TIP3 H187401 11.269 5.910 0.524 1.3366 2.1919 2.7806 43609TIP3 H287402 11.378 5.933 0.422 -1.4118 -1.7278 -1.4024 43610TIP3 OH287403 9.900 5.319 3.176 -0.1024 -0.2224 -0.4878 43610TIP3 H187404 9.961 5.346 3.245 -0.2179 0.1587 -0.5346 43610TIP3 H287405 9.949 5.254 3.126 -0.1299 -0.7525 0.1476 43611TIP3 OH287406 1.249 2.299 11.954 0.6452 0.6024 -0.2480 43611TIP3 H187407 1.235 2.279 12.046 -3.7433 -0.2945 -0.8970 43611TIP3 H287408 1.283 2.217 11.917 -2.1488 -0.7364 -0.1147 43612TIP3 OH287409 9.135 2.622 3.337 0.2968 0.0532 -0.1542 43612TIP3 H187410 9.123 2.529 3.319 -0.1968 0.1627 -0.4152 43612TIP3 H287411 9.216 2.627 3.389 0.0825 -0.5580 0.2437 43613TIP3 OH287412 6.949 9.010 2.882 0.1565 -0.0743 0.1744 43613TIP3 H187413 7.039 9.043 2.884 -0.1721 0.8284 0.8403 43613TIP3 H287414 6.959 8.915 2.879 1.1386 0.0128 0.2129 43614TIP3 OH287415 2.663 6.032 1.422 0.1870 -0.0443 0.3183 43614TIP3 H187416 2.629 6.101 1.479 0.1263 1.4061 -1.3837 43614TIP3 H287417 2.758 6.031 1.438 0.0782 -0.2100 0.9896 43615TIP3 OH287418 6.829 5.269 1.021 -0.1038 -0.0784 0.2003 43615TIP3 H187419 6.765 5.296 0.955 1.0133 1.7058 -0.2039 43615TIP3 H287420 6.900 5.332 1.014 1.2110 -1.3333 1.4173 43616TIP3 OH287421 7.263 6.931 0.097 -0.0717 0.7462 -0.2608 43616TIP3 H187422 7.207 6.854 0.107 -0.8442 1.3176 -0.0599 43616TIP3 H287423 7.351 6.896 0.090 -0.3091 -0.1074 0.7841 43617TIP3 OH287424 0.849 5.571 4.146 -0.0727 -0.8239 -0.2321 43617TIP3 H187425 0.901 5.520 4.084 0.1093 -2.6205 1.2990 43617TIP3 H287426 0.831 5.653 4.101 1.6032 -1.3221 -1.9236 43618TIP3 OH287427 6.520 8.365 3.619 -0.3750 0.1342 -0.5030 43618TIP3 H187428 6.438 8.316 3.611 -0.4227 -0.1212 1.0807 43618TIP3 H287429 6.495 8.457 3.610 -0.9896 0.1085 0.7259 43619TIP3 OH287430 8.830 1.326 5.206 -0.5313 0.2414 -0.0074 43619TIP3 H187431 8.836 1.262 5.276 -1.0132 -0.7712 -0.8675 43619TIP3 H287432 8.913 1.374 5.210 -0.8925 0.7948 1.7876 43620TIP3 OH287433 0.448 8.338 0.156 0.9120 0.1733 0.3102 43620TIP3 H187434 0.503 8.295 0.090 -0.0942 -1.0532 0.2420 43620TIP3 H287435 0.364 8.352 0.112 1.1001 1.9665 0.4386 43621TIP3 OH287436 1.065 0.322 2.222 -0.4745 -0.2066 -0.3271 43621TIP3 H187437 0.986 0.343 2.271 -1.6885 0.6520 -2.5102 43621TIP3 H287438 1.107 0.253 2.273 -1.4908 0.7651 2.0015 43622TIP3 OH287439 11.375 2.460 1.532 0.6821 -0.0940 -0.1741 43622TIP3 H187440 11.283 2.486 1.538 0.4513 -0.5379 -1.5589 43622TIP3 H287441 11.398 2.432 1.621 -0.3505 0.5345 0.3068 43623TIP3 OH287442 11.269 11.387 4.304 0.3230 0.7620 0.2309 43623TIP3 H187443 11.329 11.462 4.297 1.2060 -0.0936 -3.8036 43623TIP3 H287444 11.184 11.427 4.321 1.0273 2.5756 -0.2157 43624TIP3 OH287445 3.509 11.387 1.770 -0.5095 0.3070 0.2068 43624TIP3 H187446 3.505 11.399 1.675 -1.4698 -0.0233 0.1884 43624TIP3 H287447 3.552 11.466 1.803 -2.3256 1.5832 -0.3100 43625TIP3 OH287448 7.895 4.208 3.247 -0.6283 0.1377 -0.0380 43625TIP3 H187449 7.847 4.291 3.250 0.3577 0.8268 -1.7728 43625TIP3 H287450 7.943 4.211 3.164 2.0274 -0.6928 1.3368 43626TIP3 OH287451 7.709 8.577 2.216 0.5746 -0.1955 0.2589 43626TIP3 H187452 7.792 8.622 2.208 1.0868 -1.1671 -0.0173 43626TIP3 H287453 7.702 8.523 2.137 -1.2035 1.2752 -0.6633 43627TIP3 OH287454 9.027 0.527 2.248 0.0912 0.2091 -1.1237 43627TIP3 H187455 8.957 0.540 2.183 0.8134 2.1114 -1.5842 43627TIP3 H287456 9.107 0.552 2.202 0.6591 1.3102 0.4014 43628TIP3 OH287457 6.740 9.401 12.840 0.3895 0.7643 0.5610 43628TIP3 H187458 6.833 9.416 12.823 0.7378 -0.8557 0.8632 43628TIP3 H287459 6.697 9.421 12.757 0.9322 1.9506 0.5420 43629TIP3 OH287460 9.186 10.388 9.213 -0.2138 0.1621 -0.5529 43629TIP3 H187461 9.104 10.353 9.180 -0.1448 -1.2286 0.6507 43629TIP3 H287462 9.175 10.483 9.209 -1.2217 0.0226 -1.9338 43630TIP3 OH287463 9.424 5.643 11.952 -0.0650 0.2870 0.2499 43630TIP3 H187464 9.354 5.628 12.015 -0.3769 -1.0828 -0.3810 43630TIP3 H287465 9.380 5.649 11.867 0.4519 0.8850 0.0178 43631TIP3 OH287466 7.789 8.372 0.430 0.2899 -0.3341 0.4347 43631TIP3 H187467 7.871 8.417 0.447 1.3833 -1.5812 -1.1856 43631TIP3 H287468 7.812 8.279 0.430 -1.5176 -0.8527 1.7950 43632TIP3 OH287469 10.788 10.190 10.927 -0.0265 0.1043 0.0167 43632TIP3 H187470 10.748 10.244 10.995 -0.1444 1.0856 -0.8143 43632TIP3 H287471 10.865 10.239 10.899 -0.0841 -0.1953 -0.6962 43633TIP3 OH287472 3.727 8.216 0.128 -0.4703 0.2084 0.1232 43633TIP3 H187473 3.696 8.263 0.205 -1.6195 0.3449 -0.3995 43633TIP3 H287474 3.817 8.192 0.149 -0.8354 0.0212 1.6101 43634TIP3 OH287475 5.720 1.198 5.227 -0.0064 -0.6890 0.2594 43634TIP3 H187476 5.788 1.169 5.288 -0.0712 -0.5583 0.3947 43634TIP3 H287477 5.710 1.291 5.246 -2.7399 -1.3454 2.7598 43635TIP3 OH287478 7.941 2.232 3.948 -0.1846 0.2882 0.0887 43635TIP3 H187479 8.002 2.204 4.016 -1.2297 -1.0730 0.5132 43635TIP3 H287480 7.913 2.320 3.974 -0.3112 -0.0826 1.2525 43636TIP3 OH287481 7.141 7.461 12.667 0.0215 0.6388 -0.6498 43636TIP3 H187482 7.154 7.367 12.661 -0.6060 0.4197 0.9142 43636TIP3 H287483 7.141 7.492 12.576 -0.2337 -0.9165 -1.1958 43637TIP3 OH287484 1.179 0.511 3.530 -0.0886 -0.2570 -0.0065 43637TIP3 H187485 1.255 0.453 3.526 0.8521 0.9510 -0.1530 43637TIP3 H287486 1.190 0.560 3.611 0.3275 1.2805 -0.9583 43638TIP3 OH287487 2.897 8.745 0.066 -0.2776 -0.9432 -0.2955 43638TIP3 H187488 2.882 8.654 0.038 -0.8114 -1.3312 1.1353 43638TIP3 H287489 2.810 8.776 0.091 0.0541 -0.3697 0.1603 43639TIP3 OH287490 10.285 10.872 0.529 0.5467 0.2223 0.5386 43639TIP3 H187491 10.349 10.937 0.557 0.3293 0.7499 -0.1795 43639TIP3 H287492 10.233 10.916 0.462 -0.7656 -0.1055 1.3136 43640TIP3 OH287493 10.603 8.391 1.239 0.1188 -0.2900 0.0927 43640TIP3 H187494 10.582 8.408 1.331 -1.2593 2.8438 -0.6659 43640TIP3 H287495 10.543 8.321 1.213 -0.2733 -0.4171 1.2842 43641TIP3 OH287496 6.423 10.793 13.463 0.1701 0.0682 -0.1111 43641TIP3 H187497 6.349 10.765 13.409 0.1448 -0.6182 0.2715 43641TIP3 H287498 6.496 10.737 13.435 0.2871 0.0588 0.2071 43642TIP3 OH287499 8.897 3.024 2.531 -0.6202 -0.2899 -0.6896 43642TIP3 H187500 8.917 3.097 2.589 0.8652 -1.3806 0.2393 43642TIP3 H287501 8.826 2.977 2.574 -1.9166 0.8328 -1.5300 43643TIP3 OH287502 11.109 11.312 4.836 -0.4341 -0.4070 -0.6224 43643TIP3 H187503 11.034 11.329 4.779 -1.6315 0.9551 1.2803 43643TIP3 H287504 11.088 11.229 4.879 0.2316 -1.1719 -1.7234 43644TIP3 OH287505 6.604 9.168 1.446 0.2572 0.5249 0.2660 43644TIP3 H187506 6.627 9.111 1.519 -0.4963 -1.2494 -0.8033 43644TIP3 H287507 6.563 9.110 1.383 2.6348 1.5729 -2.4705 43645TIP3 OH287508 7.356 10.441 12.422 -0.4618 -0.7612 -0.3780 43645TIP3 H187509 7.315 10.521 12.453 0.7623 -0.4826 0.6012 43645TIP3 H287510 7.338 10.376 12.489 1.8010 -0.2764 0.7884 43646TIP3 OH287511 9.018 3.198 1.630 0.0968 -0.3283 -0.1107 43646TIP3 H187512 9.064 3.145 1.564 1.4140 2.1203 -1.3216 43646TIP3 H287513 9.085 3.257 1.664 -1.1795 0.2608 1.5150 43647TIP3 OH287514 6.305 1.256 1.923 0.0639 -1.0141 0.0455 43647TIP3 H187515 6.223 1.300 1.903 -0.1582 -0.5875 1.7327 43647TIP3 H287516 6.299 1.172 1.877 -1.5932 -1.2389 0.6024 43648TIP3 OH287517 4.874 1.868 11.933 0.4489 1.0094 0.4556 43648TIP3 H187518 4.884 1.898 11.842 1.0810 -0.4315 0.0256 43648TIP3 H287519 4.840 1.779 11.926 -0.6546 1.2901 1.6859 43649TIP3 OH287520 0.989 3.761 1.534 0.0141 0.8025 -0.0804 43649TIP3 H187521 0.981 3.764 1.438 -2.0931 0.2881 0.0274 43649TIP3 H287522 0.940 3.838 1.564 -1.3334 -0.2615 0.6104 43650TIP3 OH287523 1.794 3.125 1.404 0.3604 -0.3540 -0.2668 43650TIP3 H187524 1.763 3.038 1.431 -0.5437 -0.6540 -2.0557 43650TIP3 H287525 1.714 3.179 1.402 0.6095 0.0049 -0.9298 43651TIP3 OH287526 8.283 0.918 10.849 0.0080 -0.5673 -0.2594 43651TIP3 H187527 8.254 0.849 10.908 2.6219 0.4975 2.5151 43651TIP3 H287528 8.220 0.989 10.864 0.3841 -0.4730 0.9730 43652TIP3 OH287529 7.213 3.392 4.230 -0.2828 -0.0956 0.6773 43652TIP3 H187530 7.257 3.477 4.222 0.9427 -0.7620 0.0844 43652TIP3 H287531 7.121 3.414 4.243 -0.4162 1.3338 -1.9910 43653TIP3 OH287532 8.534 10.720 3.198 -0.0722 0.2621 -0.3372 43653TIP3 H187533 8.555 10.635 3.235 -0.5619 -0.1536 -0.9915 43653TIP3 H287534 8.618 10.757 3.172 0.4974 1.2619 2.5605 43654TIP3 OH287535 7.798 11.378 0.414 0.5217 -0.9994 -0.1994 43654TIP3 H187536 7.802 11.340 0.326 0.8750 -1.2673 -0.0707 43654TIP3 H287537 7.841 11.464 0.405 -0.4633 -0.5257 -0.5361 43655TIP3 OH287538 6.399 10.441 8.212 0.0917 0.5662 -0.1629 43655TIP3 H187539 6.449 10.523 8.208 0.0855 0.5422 -0.8515 43655TIP3 H287540 6.310 10.467 8.186 -0.5791 0.8418 2.2213 43656TIP3 OH287541 9.971 11.250 0.290 -0.6378 -0.8905 0.3399 43656TIP3 H187542 9.980 11.345 0.286 0.7971 -0.9323 1.7347 43656TIP3 H287543 9.879 11.236 0.315 -0.6554 0.1583 0.8917 43657TIP3 OH287544 10.911 1.894 3.760 -0.2826 0.3913 0.1814 43657TIP3 H187545 10.899 1.911 3.667 -1.5410 0.4616 0.3289 43657TIP3 H287546 10.880 1.804 3.772 4.2656 -1.4657 -0.2189 43658TIP3 OH287547 6.573 10.461 2.360 0.0335 -0.4022 0.4563 43658TIP3 H187548 6.647 10.505 2.401 -0.5314 -0.0396 1.1029 43658TIP3 H287549 6.605 10.373 2.341 1.4102 0.4606 -1.5320 43659TIP3 OH287550 7.235 11.100 12.347 1.2150 -0.3611 0.3719 43659TIP3 H187551 7.301 11.141 12.292 0.1190 -0.0737 -0.7891 43659TIP3 H287552 7.256 11.006 12.345 2.6594 -0.0873 1.5489 43660TIP3 OH287553 0.476 11.266 4.238 -0.3033 -0.3604 0.1058 43660TIP3 H187554 0.430 11.311 4.309 -1.0132 -0.5468 -0.2317 43660TIP3 H287555 0.414 11.202 4.205 -0.0281 -0.2057 -0.7618 43661TIP3 OH287556 8.967 5.909 11.671 0.0584 0.2111 0.0211 43661TIP3 H187557 8.876 5.902 11.640 0.8405 -0.2426 -2.3921 43661TIP3 H287558 8.959 5.926 11.765 -2.5018 -1.6736 0.2610 43662TIP3 OH287559 1.325 9.410 3.536 -0.0462 0.0479 -0.1717 43662TIP3 H187560 1.276 9.492 3.530 2.1697 1.4705 0.2098 43662TIP3 H287561 1.285 9.363 3.609 0.3306 2.0269 1.3956 43663TIP3 OH287562 6.880 1.788 5.310 0.0456 -0.0947 0.2224 43663TIP3 H187563 6.815 1.740 5.259 1.4409 -0.6541 -1.1240 43663TIP3 H287564 6.960 1.735 5.302 1.5841 2.2638 -1.1121 43664TIP3 OH287565 2.652 2.588 11.340 0.0925 0.2940 0.0404 43664TIP3 H187566 2.627 2.617 11.253 2.3864 1.7164 -0.2224 43664TIP3 H287567 2.655 2.492 11.333 -0.5243 0.3459 -1.1853 43665TIP3 OH287568 9.397 10.214 0.720 -0.0135 0.1473 -0.2725 43665TIP3 H187569 9.476 10.268 0.726 1.3224 -1.8555 1.8031 43665TIP3 H287570 9.335 10.255 0.780 1.0217 -0.5669 1.3549 43666TIP3 OH287571 9.667 0.088 3.666 -0.5592 0.2194 0.2600 43666TIP3 H187572 9.609 0.159 3.691 1.2338 1.8991 -0.0567 43666TIP3 H287573 9.700 0.114 3.580 1.2232 -0.2427 0.7651 43667TIP3 OH287574 7.086 11.082 3.810 -0.4740 0.4274 -0.3595 43667TIP3 H187575 7.117 10.999 3.847 -0.2558 0.2980 -0.8244 43667TIP3 H287576 7.160 11.141 3.817 -0.4888 0.4546 -0.4340 43668TIP3 OH287577 5.021 10.829 10.129 0.5741 1.1521 0.5685 43668TIP3 H187578 5.030 10.739 10.160 -1.1854 0.7078 -0.1217 43668TIP3 H287579 5.098 10.874 10.164 2.5845 -1.0517 -0.7209 43669TIP3 OH287580 0.217 3.207 12.948 -0.0556 -0.1889 -0.1915 43669TIP3 H187581 0.197 3.227 12.857 -0.3231 0.9634 0.1047 43669TIP3 H287582 0.148 3.252 12.998 1.9877 2.1143 0.7515 43670TIP3 OH287583 7.352 11.103 12.652 0.1316 0.5614 0.3778 43670TIP3 H187584 7.331 11.189 12.688 -0.3862 1.0610 -1.0761 43670TIP3 H287585 7.447 11.102 12.644 0.1449 0.9499 0.5034 43671TIP3 OH287586 4.303 4.492 11.703 -0.9653 0.8339 -0.1365 43671TIP3 H187587 4.246 4.470 11.629 -1.2694 -2.8497 1.0213 43671TIP3 H287588 4.390 4.497 11.664 -1.1013 -1.1388 -0.8364 43672TIP3 OH287589 10.531 9.708 11.725 -0.4402 -0.3907 0.1313 43672TIP3 H187590 10.539 9.657 11.805 -1.8768 -0.6944 0.1030 43672TIP3 H287591 10.475 9.782 11.749 0.3233 0.3282 -0.2292 43673TIP3 OH287592 6.181 0.952 2.769 -0.6169 0.0761 0.0826 43673TIP3 H187593 6.244 0.898 2.721 -0.6203 1.4766 -1.5908 43673TIP3 H287594 6.144 1.010 2.703 -2.1635 0.7072 1.4262 43674TIP3 OH287595 0.893 1.198 2.435 -0.4641 -0.2450 0.0164 43674TIP3 H187596 0.836 1.253 2.381 -1.5414 -2.0546 -0.7869 43674TIP3 H287597 0.930 1.258 2.499 0.6721 1.9809 -2.5276 43675TIP3 OH287598 1.263 4.712 3.935 -0.2840 -0.1876 -0.1967 43675TIP3 H187599 1.244 4.759 3.854 -1.7878 1.6127 1.0890 43675TIP3 H287600 1.240 4.774 4.004 1.3713 -1.4736 1.6397 43676TIP3 OH287601 0.374 4.828 4.842 0.0740 -0.2402 0.5021 43676TIP3 H187602 0.445 4.874 4.798 -0.6025 -0.3310 -0.7036 43676TIP3 H287603 0.304 4.892 4.850 -0.9740 -1.0752 -1.4195 43677TIP3 OH287604 0.666 6.008 3.250 -0.1089 0.1852 0.2179 43677TIP3 H187605 0.598 5.998 3.183 -0.7783 -0.3325 0.9740 43677TIP3 H287606 0.639 5.951 3.322 0.3107 1.1675 1.1771 43678TIP3 OH287607 2.715 8.028 3.451 0.3256 -0.5042 0.4965 43678TIP3 H187608 2.669 8.079 3.518 1.2907 -1.3580 1.8296 43678TIP3 H287609 2.664 7.947 3.444 0.1385 -0.3532 0.0690 43679TIP3 OH287610 9.149 7.732 0.736 -0.2945 -0.3097 -0.0301 43679TIP3 H187611 9.121 7.660 0.679 -3.1963 0.0396 0.7694 43679TIP3 H287612 9.219 7.695 0.789 0.4382 -1.5412 -1.7372 43680TIP3 OH287613 7.953 5.780 4.730 0.1294 0.5132 0.2900 43680TIP3 H187614 7.939 5.875 4.735 1.0506 0.6985 -0.4767 43680TIP3 H287615 7.866 5.743 4.745 0.1585 1.3701 3.1431 43681TIP3 OH287616 5.851 8.337 2.397 0.1931 -0.3203 1.1891 43681TIP3 H187617 5.795 8.412 2.376 1.5306 0.3815 -0.0899 43681TIP3 H287618 5.926 8.376 2.443 1.0146 -0.8239 0.3003 43682TIP3 OH287619 5.979 6.326 4.117 0.6108 -0.1289 -0.2763 43682TIP3 H187620 6.044 6.393 4.136 0.0617 1.2038 -2.6751 43682TIP3 H287621 6.029 6.253 4.079 1.0052 -0.3957 0.7210 43683TIP3 OH287622 1.622 0.098 3.918 -0.0408 -0.0903 0.1053 43683TIP3 H187623 1.624 0.110 3.823 2.0685 -2.6685 -0.2757 43683TIP3 H287624 1.548 0.039 3.933 0.1285 -0.3427 -0.0433 43684TIP3 OH287625 3.551 11.556 10.673 0.4948 0.4085 0.5587 43684TIP3 H187626 3.579 11.496 10.604 1.2697 1.5905 -0.1999 43684TIP3 H287627 3.632 11.598 10.703 0.0097 0.8586 1.2729 43685TIP3 OH287628 2.395 1.063 10.752 -0.1955 -0.4118 -0.1116 43685TIP3 H187629 2.312 1.104 10.777 -0.2879 -0.5147 -0.2448 43685TIP3 H287630 2.407 0.993 10.816 -1.2433 -1.7241 -1.2646 43686TIP3 OH287631 11.006 11.380 0.851 -0.5558 0.1468 0.3945 43686TIP3 H187632 11.081 11.384 0.791 -0.7688 -0.5624 0.0737 43686TIP3 H287633 11.032 11.436 0.924 0.0653 0.3404 0.0383 43687TIP3 OH287634 8.000 0.576 0.743 0.3419 -0.4319 -0.1934 43687TIP3 H187635 8.026 0.569 0.651 -0.4808 -0.4975 -0.4369 43687TIP3 H287636 7.941 0.652 0.745 -0.3907 -0.9892 0.0855 43688TIP3 OH287637 11.142 3.345 1.624 -0.3551 -0.7134 0.2164 43688TIP3 H187638 11.055 3.373 1.652 0.1791 -0.6126 1.8778 43688TIP3 H287639 11.145 3.366 1.531 -1.9963 -0.4555 0.1968 43689TIP3 OH287640 11.346 10.059 1.750 -0.2978 0.1620 0.5558 43689TIP3 H187641 11.374 10.145 1.783 -0.9827 1.2076 -1.4138 43689TIP3 H287642 11.255 10.051 1.777 0.4181 -1.0749 2.8010 43690TIP3 OH287643 11.517 1.383 2.019 -0.5612 0.3102 -0.0522 43690TIP3 H187644 11.583 1.380 1.950 -0.2093 0.1595 0.2904 43690TIP3 H287645 11.491 1.475 2.023 -0.0471 0.4513 0.1163 43691TIP3 OH287646 4.356 0.397 13.488 -0.2109 0.9411 0.4519 43691TIP3 H187647 4.354 0.444 13.571 1.4349 0.5433 0.7701 43691TIP3 H287648 4.266 0.397 13.458 -0.9430 0.6595 2.4806 43692TIP3 OH287649 0.803 3.361 0.287 -1.2823 0.3129 -0.3612 43692TIP3 H187650 0.899 3.358 0.277 -1.2957 0.4460 -0.5387 43692TIP3 H287651 0.784 3.452 0.310 -1.3611 0.2728 -0.2674 43693TIP3 OH287652 3.319 4.159 2.233 -0.0590 0.5443 -0.0544 43693TIP3 H187653 3.253 4.202 2.286 -1.1847 1.3654 -2.0191 43693TIP3 H287654 3.396 4.216 2.239 0.3837 -0.1610 1.8306 43694TIP3 OH287655 7.163 7.784 1.060 0.2233 0.1300 0.2702 43694TIP3 H187656 7.167 7.869 1.103 0.3843 -0.1370 0.8003 43694TIP3 H287657 7.203 7.724 1.123 0.1204 -0.3336 -0.1014 43695TIP3 OH287658 7.825 1.266 4.345 1.5521 -0.4624 -0.0332 43695TIP3 H187659 7.844 1.175 4.369 3.1790 -0.2837 -0.5281 43695TIP3 H287660 7.892 1.317 4.391 1.6727 0.3236 -1.0521 43696TIP3 OH287661 0.337 9.729 0.919 -0.2925 -0.1932 -0.4271 43696TIP3 H187662 0.317 9.805 0.864 -0.5964 -1.0399 -1.5217 43696TIP3 H287663 0.407 9.683 0.872 -0.9888 -1.2672 -0.4666 43697TIP3 OH287664 3.874 2.969 8.437 0.3200 0.7628 0.5345 43697TIP3 H187665 3.808 2.926 8.490 1.4897 1.3785 2.5857 43697TIP3 H287666 3.849 3.061 8.436 0.5566 0.8284 0.4007 43698TIP3 OH287667 11.251 6.328 0.120 0.1311 0.2329 0.2544 43698TIP3 H187668 11.189 6.383 0.074 -0.9016 -0.1769 1.1154 43698TIP3 H287669 11.264 6.253 0.062 0.1600 0.5321 -0.1252 43699TIP3 OH287670 7.903 9.616 0.083 -0.4476 0.1950 0.1310 43699TIP3 H187671 7.844 9.665 0.026 -0.8886 -1.6217 -1.0472 43699TIP3 H287672 7.979 9.598 0.028 -0.1522 -0.1581 0.6493 43700TIP3 OH287673 6.588 8.829 13.453 0.1643 0.2691 0.1184 43700TIP3 H187674 6.682 8.837 13.437 -0.2862 1.7375 -2.3340 43700TIP3 H287675 6.548 8.833 13.366 -2.2488 0.6072 1.1454 43701TIP3 OH287676 7.814 3.662 0.054 -0.4643 0.7138 -0.5996 43701TIP3 H187677 7.824 3.695 0.143 1.7287 1.6453 -1.1217 43701TIP3 H287678 7.828 3.739 -0.001 -1.2500 0.0479 -1.7768 43702TIP3 OH287679 1.073 2.373 1.685 0.2385 0.2925 0.0018 43702TIP3 H187680 0.992 2.410 1.650 -0.4993 -0.0392 1.2858 43702TIP3 H287681 1.052 2.352 1.776 1.1841 -1.5792 -0.1570 43703TIP3 OH287682 2.651 3.466 11.657 -0.2465 -0.2964 0.6696 43703TIP3 H187683 2.577 3.420 11.618 -0.8275 -1.0334 2.5648 43703TIP3 H287684 2.727 3.431 11.610 -1.0710 1.3246 -2.1409 43704TIP3 OH287685 9.341 10.036 1.788 0.5096 0.2455 0.0921 43704TIP3 H187686 9.279 9.996 1.848 -0.9437 0.7177 -1.0395 43704TIP3 H287687 9.414 9.975 1.783 0.8331 0.3459 2.5598 43705TIP3 OH287688 10.569 9.346 1.871 -0.1493 -0.6876 -0.3836 43705TIP3 H187689 10.619 9.422 1.901 -0.3834 -0.1879 -1.2177 43705TIP3 H287690 10.533 9.308 1.951 -0.7826 0.6111 -0.0152 43706TIP3 OH287691 1.202 6.900 9.556 -0.3528 -0.2133 0.4093 43706TIP3 H187692 1.218 6.983 9.511 1.2034 -1.8695 -2.3567 43706TIP3 H287693 1.107 6.887 9.550 -0.3463 0.3247 -1.1185 43707TIP3 OH287694 9.897 11.024 0.118 -0.6411 0.2031 -0.1609 43707TIP3 H187695 9.861 10.942 0.152 -1.3510 0.2606 -0.7476 43707TIP3 H287696 9.929 11.001 0.031 -0.0829 0.3670 -0.0024 43708TIP3 OH287697 10.764 10.769 10.550 -0.8823 -0.1651 0.0866 43708TIP3 H187698 10.792 10.709 10.619 -0.6303 -0.1574 -0.0088 43708TIP3 H287699 10.678 10.737 10.523 -0.6528 -0.6132 -0.1187 43709TIP3 OH287700 2.111 3.406 4.082 -0.2570 0.0759 0.6140 43709TIP3 H187701 2.033 3.363 4.046 0.3891 0.3954 -1.2533 43709TIP3 H287702 2.076 3.469 4.145 -1.5443 0.5069 -0.4837 43710TIP3 OH287703 9.394 3.083 1.918 -0.0292 -0.2758 -0.6092 43710TIP3 H187704 9.433 3.168 1.899 1.7119 -0.0434 2.9847 43710TIP3 H287705 9.470 3.026 1.935 -1.1372 -1.2555 1.4811 43711TIP3 OH287706 7.993 11.452 3.472 0.1277 0.0610 0.1468 43711TIP3 H187707 7.979 11.532 3.522 0.6585 0.7092 -0.7279 43711TIP3 H287708 7.924 11.393 3.502 -2.0759 1.7903 -1.1983 43712TIP3 OH287709 10.218 2.597 3.897 0.1308 0.3281 -0.0172 43712TIP3 H187710 10.248 2.510 3.872 -0.4132 0.4836 -1.3022 43712TIP3 H287711 10.298 2.651 3.893 0.1689 0.2202 -0.8743 43713TIP3 OH287712 4.903 0.931 2.168 -0.0912 0.2188 -0.8662 43713TIP3 H187713 4.850 0.890 2.100 -1.8536 2.4942 -0.9643 43713TIP3 H287714 4.884 0.880 2.247 -1.6767 0.3857 -1.1149 43714TIP3 OH287715 0.777 1.034 1.916 0.4191 0.0446 0.5396 43714TIP3 H187716 0.731 0.984 1.983 0.0704 1.5277 1.4450 43714TIP3 H287717 0.804 1.115 1.960 2.7547 -0.1834 -0.3148 43715TIP3 OH287718 8.672 2.648 4.917 -0.0942 -0.7299 -0.3430 43715TIP3 H187719 8.666 2.561 4.957 -0.2073 -1.3038 -1.5555 43715TIP3 H287720 8.628 2.706 4.978 2.4681 -0.9921 1.9254 43716TIP3 OH287721 0.815 0.059 4.929 0.6091 -0.0120 -0.2206 43716TIP3 H187722 0.755 0.133 4.921 1.2566 0.6605 0.9486 43716TIP3 H287723 0.759 -0.018 4.918 -0.6448 0.5617 1.7032 43717TIP3 OH287724 7.536 1.384 0.134 0.1188 -0.1857 0.0152 43717TIP3 H187725 7.608 1.427 0.180 1.6804 -2.0565 -0.5505 43717TIP3 H287726 7.574 1.354 0.052 -1.9788 0.9072 -1.4515 43718TIP3 OH287727 0.709 2.226 1.396 0.4603 -0.5063 -0.2014 43718TIP3 H187728 0.678 2.170 1.325 -2.6724 0.1422 0.4759 43718TIP3 H287729 0.678 2.314 1.372 0.5639 -0.0387 1.2761 43719TIP3 OH287730 1.851 2.138 12.682 0.4465 0.5236 -0.1699 43719TIP3 H187731 1.791 2.137 12.608 -0.3499 -1.1492 0.4545 43719TIP3 H287732 1.923 2.082 12.655 -0.7346 -1.6525 0.9597 43720TIP3 OH287733 10.207 8.903 2.873 0.1512 -0.4103 0.2824 43720TIP3 H187734 10.221 8.932 2.783 -0.2437 0.5064 0.5041 43720TIP3 H287735 10.206 8.807 2.868 2.2207 -0.4607 -0.3703 43721TIP3 OH287736 6.771 0.702 2.804 0.1357 0.1170 0.1248 43721TIP3 H187737 6.843 0.744 2.851 0.4808 0.4285 -0.6596 43721TIP3 H287738 6.766 0.749 2.721 -1.1951 0.3144 0.2932 43722TIP3 OH287739 6.438 4.125 3.986 0.1306 0.0378 0.0103 43722TIP3 H187740 6.395 4.099 4.068 -3.0285 2.3928 -0.6897 43722TIP3 H287741 6.385 4.084 3.917 0.9063 0.5313 -0.9014 43723TIP3 OH287742 8.571 8.318 1.995 -0.5091 -0.0637 0.2731 43723TIP3 H187743 8.605 8.404 2.017 0.2337 0.1179 -1.4198 43723TIP3 H287744 8.594 8.262 2.069 2.8105 0.2290 -0.3881 43724TIP3 OH287745 5.018 10.405 0.265 -0.0570 0.4354 0.1797 43724TIP3 H187746 5.068 10.340 0.315 -0.6311 -0.2250 -0.0870 43724TIP3 H287747 5.079 10.478 0.253 -0.2404 1.1112 2.8011 43725TIP3 OH287748 1.089 1.274 10.698 -0.0321 -0.2966 -0.3683 43725TIP3 H187749 1.114 1.215 10.770 1.4097 -0.8072 -1.2567 43725TIP3 H287750 1.170 1.316 10.672 -0.6337 0.2860 -1.3620 43726TIP3 OH287751 9.627 10.883 2.795 -0.1826 -0.0083 0.2950 43726TIP3 H187752 9.695 10.841 2.743 -1.0069 -0.3916 -0.5140 43726TIP3 H287753 9.647 10.977 2.790 1.2219 -0.2140 1.4699 43727TIP3 OH287754 8.513 10.401 2.306 -0.0067 -0.1152 -0.2423 43727TIP3 H187755 8.439 10.433 2.359 0.9870 -1.1800 1.8985 43727TIP3 H287756 8.475 10.336 2.248 -0.8256 -0.3849 0.5761 43728TIP3 OH287757 5.425 5.339 0.528 -0.1841 -0.1970 0.4272 43728TIP3 H187758 5.375 5.262 0.499 -0.5038 0.1203 0.1207 43728TIP3 H287759 5.449 5.320 0.618 1.7591 -1.6954 -0.3432 43729TIP3 OH287760 5.239 4.599 2.837 -0.0432 0.1425 0.4645 43729TIP3 H187761 5.191 4.559 2.764 0.0870 -0.1785 0.5503 43729TIP3 H287762 5.331 4.584 2.816 -0.0244 -0.8361 1.1747 43730TIP3 OH287763 9.209 2.122 2.952 0.7574 0.1007 0.2105 43730TIP3 H187764 9.195 2.155 2.864 0.8118 2.6312 1.0773 43730TIP3 H287765 9.174 2.190 3.009 1.4204 -1.1169 2.1571 43731TIP3 OH287766 9.338 1.531 0.941 0.6280 -0.0813 -0.3742 43731TIP3 H187767 9.259 1.543 0.889 0.9114 0.2795 -0.7237 43731TIP3 H287768 9.313 1.559 1.029 0.4654 0.3698 -0.5610 43732TIP3 OH287769 9.466 6.549 0.615 -0.1213 -0.3830 -0.3738 43732TIP3 H187770 9.417 6.629 0.598 -1.5107 -1.1777 -0.2839 43732TIP3 H287771 9.398 6.483 0.631 0.8960 -1.9655 -2.1317 43733TIP3 OH287772 0.045 10.141 2.382 0.7070 0.4670 0.0220 43733TIP3 H187773 -0.028 10.081 2.397 -0.0251 1.5455 0.9612 43733TIP3 H287774 0.036 10.208 2.450 -0.0579 3.1059 -2.4947 43734TIP3 OH287775 6.808 9.710 12.159 -0.3828 -0.0530 0.0264 43734TIP3 H187776 6.826 9.679 12.070 1.7741 1.7614 -0.2582 43734TIP3 H287777 6.825 9.634 12.215 -1.6122 -1.1709 -1.0390 43735TIP3 OH287778 6.091 1.693 4.393 0.1771 0.7872 0.0668 43735TIP3 H187779 6.024 1.761 4.389 -0.0115 0.8307 2.4256 43735TIP3 H287780 6.174 1.741 4.395 0.1035 0.9106 0.3246 43736TIP3 OH287781 6.597 5.402 0.494 -0.1994 0.4659 0.1334 43736TIP3 H187782 6.579 5.320 0.541 0.0456 1.0418 1.2604 43736TIP3 H287783 6.671 5.440 0.541 -0.2132 1.2679 -0.4780 43737TIP3 OH287784 2.512 3.205 1.424 0.2563 0.0876 0.2785 43737TIP3 H187785 2.424 3.227 1.454 0.0460 -1.1402 0.6158 43737TIP3 H287786 2.555 3.290 1.412 -1.5768 0.7905 -1.8835 43738TIP3 OH287787 9.622 3.073 3.758 0.0981 0.1059 0.0238 43738TIP3 H187788 9.657 3.041 3.840 0.8708 -0.5764 -0.5594 43738TIP3 H287789 9.655 3.163 3.750 0.5127 -0.0358 0.1662 43739TIP3 OH287790 3.952 4.856 2.043 -0.6080 -0.2428 0.4199 43739TIP3 H187791 3.903 4.926 2.000 0.2512 -0.2134 -0.5563 43739TIP3 H287792 3.892 4.821 2.108 -2.2160 -0.7108 -1.2180 43740TIP3 OH287793 3.897 2.642 13.104 0.1627 -0.0145 0.6269 43740TIP3 H187794 3.838 2.647 13.179 0.5047 -0.2091 0.9110 43740TIP3 H287795 3.962 2.576 13.128 1.3817 1.2399 0.9721 43741TIP3 OH287796 11.297 8.775 0.447 0.2624 0.0980 0.2510 43741TIP3 H187797 11.330 8.732 0.369 0.9282 -0.0105 0.5829 43741TIP3 H287798 11.204 8.753 0.450 -0.2060 1.6036 -1.4957 43742TIP3 OH287799 7.782 0.233 11.289 0.0560 -0.0035 -0.0973 43742TIP3 H187800 7.758 0.263 11.202 -0.2476 -0.0713 -0.0371 43742TIP3 H287801 7.877 0.217 11.284 0.1514 0.5893 -0.2390 43743TIP3 OH287802 11.335 4.422 13.015 0.6096 0.4351 0.4502 43743TIP3 H187803 11.352 4.512 12.988 -1.8393 1.2167 1.3039 43743TIP3 H287804 11.241 4.412 13.008 0.7514 -1.8777 1.0175 43744TIP3 OH287805 2.990 7.818 2.237 -0.0762 0.0368 0.1831 43744TIP3 H187806 2.955 7.900 2.202 1.2061 1.0596 1.2385 43744TIP3 H287807 2.912 7.763 2.251 -1.1036 1.6143 0.8872 43745TIP3 OH287808 10.025 0.482 5.033 -0.0793 0.3702 -0.2287 43745TIP3 H187809 9.968 0.540 4.983 -1.0880 -0.3770 -0.0086 43745TIP3 H287810 9.969 0.407 5.054 -0.6822 1.8118 4.4191 43746TIP3 OH287811 6.174 10.849 13.331 -0.6004 0.1236 -0.7519 43746TIP3 H187812 6.119 10.770 13.331 -0.3603 -0.0475 -1.1573 43746TIP3 H287813 6.119 10.917 13.369 -0.5868 -0.3941 0.2180 43747TIP3 OH287814 11.117 9.619 1.834 0.5752 -0.7915 0.0540 43747TIP3 H187815 11.200 9.573 1.823 0.6410 -0.9229 0.9991 43747TIP3 H287816 11.075 9.577 1.909 0.1700 0.0124 0.2997 43748TIP3 OH287817 5.534 3.743 1.186 -0.3333 0.3715 0.0196 43748TIP3 H187818 5.526 3.649 1.202 1.1781 0.1814 -0.1851 43748TIP3 H287819 5.483 3.758 1.107 -1.8395 0.0160 0.8867 43749TIP3 OH287820 0.346 6.095 3.541 0.4663 0.1019 0.3540 43749TIP3 H187821 0.294 6.159 3.590 -0.0213 -0.5166 0.6528 43749TIP3 H287822 0.414 6.068 3.603 -0.3753 -0.9625 0.8529 43750TIP3 OH287823 8.545 9.628 2.193 -0.1875 -0.5447 -0.4742 43750TIP3 H187824 8.462 9.675 2.184 -0.2254 -0.5411 -0.1023 43750TIP3 H287825 8.557 9.585 2.108 -2.1207 -3.1155 0.4192 43751TIP3 OH287826 8.372 1.350 3.585 -0.3669 0.2249 -0.1973 43751TIP3 H187827 8.296 1.407 3.587 0.0428 0.7783 0.1634 43751TIP3 H287828 8.379 1.321 3.494 -0.9153 0.2885 -0.2600 43752TIP3 OH287829 6.747 11.103 4.162 0.0658 -0.3535 0.5189 43752TIP3 H187830 6.841 11.119 4.165 -0.0923 0.5625 1.0551 43752TIP3 H287831 6.734 11.026 4.218 0.5161 -0.5769 0.3144 43753TIP3 OH287832 1.780 3.940 1.576 -0.7883 0.4432 -0.4833 43753TIP3 H187833 1.799 4.026 1.539 2.3876 -0.3221 -0.8399 43753TIP3 H287834 1.775 3.956 1.671 0.8310 0.8960 -0.4509 43754TIP3 OH287835 3.612 3.754 13.447 -0.3616 0.4663 -0.0905 43754TIP3 H187836 3.580 3.726 13.533 -1.6607 -1.3861 -1.0869 43754TIP3 H287837 3.706 3.736 13.449 -0.7135 -1.5617 0.2843 43755TIP3 OH287838 9.161 2.144 5.248 -0.3249 -0.1307 0.2517 43755TIP3 H187839 9.124 2.161 5.161 0.9836 1.0595 -0.1285 43755TIP3 H287840 9.169 2.049 5.253 -2.1401 -0.3418 -0.1613 43756TIP3 OH287841 0.571 10.897 3.798 -0.3132 0.7594 0.0481 43756TIP3 H187842 0.545 10.924 3.710 -1.0951 -0.6495 -0.1863 43756TIP3 H287843 0.515 10.822 3.817 1.7355 -0.7098 0.6483 43757TIP3 OH287844 4.409 1.205 13.510 0.4324 -0.4919 -0.3611 43757TIP3 H187845 4.416 1.111 13.529 0.3906 0.0548 2.9594 43757TIP3 H287846 4.346 1.210 13.438 -0.1687 -2.9733 -0.0985 43758TIP3 OH287847 1.807 1.951 12.896 0.6448 0.2461 0.4948 43758TIP3 H187848 1.897 1.982 12.908 0.0224 2.0389 0.8436 43758TIP3 H287849 1.780 1.989 12.813 1.4304 -3.5024 -1.6913 43759TIP3 OH287850 10.805 5.391 4.235 -0.2078 -0.2642 -0.2190 43759TIP3 H187851 10.823 5.352 4.321 -0.8636 0.8251 0.4530 43759TIP3 H287852 10.891 5.402 4.195 0.3194 0.9599 1.1366 43760TIP3 OH287853 7.441 6.332 2.857 -0.2913 -0.3792 0.2230 43760TIP3 H187854 7.356 6.288 2.865 0.2406 -1.3447 0.7069 43760TIP3 H287855 7.499 6.283 2.915 0.7034 0.0200 -0.4125 43761TIP3 OH287856 6.482 3.722 3.172 0.7560 0.3566 0.1088 43761TIP3 H187857 6.516 3.777 3.102 -0.0261 0.4335 -0.2195 43761TIP3 H287858 6.443 3.647 3.127 0.5370 0.2448 0.4798 43762TIP3 OH287859 10.880 1.997 2.565 -0.0894 -0.5280 0.3824 43762TIP3 H187860 10.971 2.026 2.559 -0.6221 2.0885 2.8317 43762TIP3 H287861 10.885 1.916 2.617 0.7673 0.6267 2.2143 43763TIP3 OH287862 2.556 4.852 0.922 -0.2071 0.1213 -0.3676 43763TIP3 H187863 2.508 4.934 0.915 -1.3208 -0.2808 1.7486 43763TIP3 H287864 2.634 4.875 0.973 -1.2457 -0.3284 1.5363 43764TIP3 OH287865 5.300 2.580 3.237 -0.0454 -0.1968 -0.8776 43764TIP3 H187866 5.360 2.654 3.242 1.0085 -1.1122 1.3546 43764TIP3 H287867 5.218 2.612 3.274 0.0852 0.1405 -0.8808 43765TIP3 OH287868 8.099 10.391 3.967 -0.7174 0.1750 -0.0732 43765TIP3 H187869 8.125 10.300 3.978 1.6793 0.8880 1.1740 43765TIP3 H287870 8.087 10.403 3.873 -1.4132 -1.4781 -0.2147 43766TIP3 OH287871 1.819 9.538 1.703 -0.6661 -0.2308 -0.1377 43766TIP3 H187872 1.782 9.450 1.700 -1.3277 -0.1198 2.5742 43766TIP3 H287873 1.854 9.547 1.791 -1.3764 2.5328 -0.0326 43767TIP3 OH287874 2.408 7.158 11.724 0.2440 -0.6959 -0.5145 43767TIP3 H187875 2.503 7.160 11.733 0.2911 -1.1726 -0.8819 43767TIP3 H287876 2.384 7.067 11.738 -0.3911 -0.2565 1.6007 43768TIP3 OH287877 11.051 8.203 4.284 0.3817 0.0082 -0.4433 43768TIP3 H187878 11.127 8.189 4.341 0.4703 0.2768 -0.4941 43768TIP3 H287879 10.988 8.136 4.312 0.8191 -0.5258 -0.7206 43769TIP3 OH287880 11.091 5.628 0.577 0.0616 -0.4424 0.0848 43769TIP3 H187881 11.149 5.573 0.523 -0.7959 -1.4156 0.1157 43769TIP3 H287882 11.005 5.585 0.571 -0.1669 -0.2992 1.8329 43770TIP3 OH287883 0.529 1.054 3.689 0.3347 -0.1460 -0.3599 43770TIP3 H187884 0.512 1.062 3.595 -1.7263 -1.0034 -0.1207 43770TIP3 H287885 0.620 1.081 3.699 0.4094 0.6392 -2.4994 43771TIP3 OH287886 11.312 3.859 3.994 0.0291 0.3669 -0.6986 43771TIP3 H187887 11.219 3.875 4.012 -0.1337 -0.1057 -1.1045 43771TIP3 H287888 11.357 3.929 4.041 -0.5551 0.8396 -0.8247 43772TIP3 OH287889 10.837 6.870 1.616 -0.5044 -0.0170 0.0315 43772TIP3 H187890 10.899 6.902 1.550 0.1143 0.0919 0.6600 43772TIP3 H287891 10.756 6.857 1.567 -0.1649 0.4356 -0.6783 43773TIP3 OH287892 9.044 1.175 11.205 0.0817 -0.0012 -0.2259 43773TIP3 H187893 8.962 1.165 11.157 0.2029 0.2743 -0.5015 43773TIP3 H287894 9.093 1.240 11.153 0.4736 -0.1746 -0.0710 43774TIP3 OH287895 4.056 10.202 11.032 -0.2936 0.7960 0.4730 43774TIP3 H187896 4.009 10.207 10.949 -0.9471 0.8436 0.8361 43774TIP3 H287897 4.141 10.165 11.010 -1.1736 -1.1159 0.0501 43775TIP3 OH287898 10.781 9.753 2.319 0.4457 0.0136 0.4899 43775TIP3 H187899 10.828 9.673 2.341 0.8932 0.4035 0.9685 43775TIP3 H287900 10.762 9.794 2.403 -1.2024 -0.3766 0.3531 43776TIP3 OH287901 8.517 2.518 4.437 -0.0626 0.0285 -0.2592 43776TIP3 H187902 8.478 2.601 4.408 -0.4926 -0.4077 -0.9548 43776TIP3 H287903 8.473 2.452 4.384 -2.7653 -1.0886 3.0198 43777TIP3 OH287904 11.218 3.003 0.609 0.1577 0.2440 -0.6184 43777TIP3 H187905 11.124 3.000 0.622 0.5016 -1.8044 2.6842 43777TIP3 H287906 11.231 3.060 0.533 -3.7222 -0.1558 -1.7590 43778TIP3 OH287907 2.549 10.543 12.912 0.6466 0.2435 0.4606 43778TIP3 H187908 2.513 10.515 12.996 -0.5688 -0.3678 -0.2347 43778TIP3 H287909 2.528 10.636 12.906 1.4898 0.4966 1.1854 43779TIP3 OH287910 4.006 8.633 3.464 -0.3087 -1.0675 -0.2290 43779TIP3 H187911 3.956 8.554 3.480 -4.8597 1.5684 0.3055 43779TIP3 H287912 3.983 8.660 3.375 -1.2367 1.0343 0.5703 43780TIP3 OH287913 11.162 2.471 2.380 0.5758 0.2465 0.3309 43780TIP3 H187914 11.168 2.545 2.319 0.0123 0.0874 0.0730 43780TIP3 H287915 11.197 2.397 2.330 0.2598 0.1490 0.2482 43781TIP3 OH287916 3.290 10.941 3.508 0.5767 0.0596 0.0683 43781TIP3 H187917 3.316 11.013 3.565 -1.1964 -0.3149 1.4254 43781TIP3 H287918 3.271 10.982 3.424 -0.2899 1.1794 0.7920 43782TIP3 OH287919 2.596 6.259 12.708 0.4212 0.3597 0.1333 43782TIP3 H187920 2.507 6.269 12.744 0.4995 -0.9068 0.7578 43782TIP3 H287921 2.590 6.294 12.620 -0.5779 0.7649 0.3456 43783TIP3 OH287922 6.172 10.862 4.624 -0.0661 -0.2053 -0.0936 43783TIP3 H187923 6.182 10.798 4.695 -1.3308 0.3374 0.6186 43783TIP3 H287924 6.245 10.844 4.565 -0.5434 -2.5177 -0.0934 11.61038 11.61038 13.63416